pax_global_header00006660000000000000000000000064130357667560014534gustar00rootroot0000000000000052 comment=1dc5baed9a6acb140c29dab2d9cbe8c25a5b846e libint-2.3.0-beta.3/000077500000000000000000000000001303576675600140715ustar00rootroot00000000000000libint-2.3.0-beta.3/.project000066400000000000000000000052331303576675600155430ustar00rootroot00000000000000 libint net.sourceforge.texlipse.builder.TexlipseBuilder org.eclipse.cdt.managedbuilder.core.genmakebuilder clean,full,incremental, ?name? org.eclipse.cdt.make.core.append_environment true org.eclipse.cdt.make.core.autoBuildTarget all org.eclipse.cdt.make.core.buildArguments org.eclipse.cdt.make.core.buildCommand make org.eclipse.cdt.make.core.buildLocation /Users/evaleev/Development/workspace/build/libint2-clang/src/bin/libint org.eclipse.cdt.make.core.cleanBuildTarget realclean org.eclipse.cdt.make.core.contents org.eclipse.cdt.make.core.activeConfigSettings org.eclipse.cdt.make.core.enableAutoBuild false org.eclipse.cdt.make.core.enableCleanBuild true org.eclipse.cdt.make.core.enableFullBuild true org.eclipse.cdt.make.core.fullBuildTarget org.eclipse.cdt.make.core.stopOnError true org.eclipse.cdt.make.core.useDefaultBuildCmd true org.eclipse.cdt.managedbuilder.core.ScannerConfigBuilder full,incremental, net.sourceforge.texlipse.builder.TexlipseNature org.eclipse.cdt.core.cnature org.eclipse.cdt.core.ccnature org.eclipse.cdt.managedbuilder.core.managedBuildNature org.eclipse.cdt.managedbuilder.core.ScannerConfigNature libint-2.3.0-beta.3/.travis.yml000066400000000000000000000015341303576675600162050ustar00rootroot00000000000000os: - linux language: cpp compiler: - clang - gcc env: - GCC_VERSION=4.8 - GCC_VERSION=4.9 - GCC_VERSION=5 matrix: exclude: - compiler: clang env: GCC_VERSION=4.8 - compiler: clang env: GCC_VERSION=4.9 sudo: false addons: apt: sources: - george-edison55-precise-backports - ubuntu-toolchain-r-test - llvm-toolchain-precise-3.8 - boost-latest packages: - g++-4.8 - g++-4.9 - g++-5 - clang-3.8 - libgmp-dev - libeigen3-dev - libboost1.55-dev install: true script: - ./bin/travisci_build_$TRAVIS_OS_NAME.sh after_failure: - cat include/libint2/config.h - cat config.log - cat export_build/config.log - ls -l export_build notifications: email: recipients: - libint+travisci@valeyev.net on_success: change on_failure: always libint-2.3.0-beta.3/CHANGES000066400000000000000000000010451303576675600150640ustar00rootroot00000000000000 LIBINT REVISION HISTORY Following is a brief summary of changes made in each release of Libint. - 2017-xx-yy: 2.3.0-beta.4 - - 2017-01-12: 2.3.0-beta.3 - boys.h requires C++11; Chebyshev7 is the default Boys engine, Chebyshev3 is gone. - 2016-12-15: 2.3.0-beta.2 - fixed a bug in r12 core integrals code - added erf- and erfc-attenuated Coulomb integrals - sanitize Eigen includes - 2016-11-23: 2.3.0-beta.1 - read_dotxyz accepts bohr-to-angstrom conversion factor, the default is (still) 2010 CODATA libint-2.3.0-beta.3/CITATION000066400000000000000000000016501303576675600152300ustar00rootroot00000000000000 CITING RESULTS PRODUCED WITH LIBINT If you publish results using LIBINT, please cite it using: An unmodified standard release: LIBINT: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions, Version 2.1.0 (beta) Edward F. Valeev, http://libint.valeyev.net/ . A modified release: LIBINT: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions, Version 2.1.0 (beta) Edward F. Valeev, http://libint.valeyev.net/ . Modified by An Author, institution, location, year. The literature citation in bibtex format is: @Misc{Libint2, author = "E.~F.~Valeev", title = "A library for the evaluation of molecular integrals of many-body operators over Gaussian functions", howpublished = "http://libint.valeyev.net/", year = 2014 } Also, please include the scientific citations for the methods and basis sets you use. libint-2.3.0-beta.3/COPYING000066400000000000000000000355641303576675600151410ustar00rootroot00000000000000 GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Preamble The licenses for most software are designed to take away your freedom to share and change it. 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You can do so by permitting redistribution under these terms (or, alternatively, under the terms of the ordinary General Public License). To apply these terms, attach the following notices to the library. It is safest to attach them to the start of each source file to most effectively convey the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. Copyright (C) This library is free software; you can redistribute it and/or modify it under the terms of the GNU Library General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This library is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Library General Public License for more details. You should have received a copy of the GNU Library General Public License along with this library; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA. Also add information on how to contact you by electronic and paper mail. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the library, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the library `Frob' (a library for tweaking knobs) written by James Random Hacker. , 1 April 1990 Ty Coon, President of Vice That's all there is to it! libint-2.3.0-beta.3/INSTALL000066400000000000000000000016701303576675600151260ustar00rootroot00000000000000For (more) complete instructions please refer to https://github.com/evaleev/libint/wiki The installation procedure for the impatient and/or experts: 0) create configure in the source directory: $ ./autogen.sh 1) create a directory for object files (you cannot build in the source directory): $ mkdir ../build; cd ../build 2) configure the package: $ ../src_dir/configure Most often you will need to specify command-line options to configure. To obtain a list of configure options run 'configure --help'. then either choose path a or b: 3a) build the Libint compiler, then generate and compile a library: $ make 4a) optional validation of the library: $ make check 5a) install the compiled library: $ make install 3b) build the Libint compiler, then generate and package a library for redistribution $ make export this produces a tarball with a Libint library that can be unpacked, configured, and compiled elsewhere. libint-2.3.0-beta.3/LICENSE000066400000000000000000000017311303576675600151000ustar00rootroot00000000000000LIBINT (version 2) - a library for the evaluation of molecular integrals of many-body operators over Gaussian functions Copyright (C) 2004-2014 Edward F. Valeev This program is free software. Most of it can be redistributed and/or modified under the terms of the GNU General Public License, version 2, as published by the Free Software Foundation (see the accompanying file COPYING; if you did not receive this file refer to http://www.gnu.org/licenses/). Certain files, however, can be distributed under the GNU Library General Public License, version 2, (see the file COPYING.LIB, or http://www.gnu.org/licenses/). The applicable license is specified in each source file. If not indicated, the applicable license is GNU GPL, version 2 (not LGPL). This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. libint-2.3.0-beta.3/Makefile000066400000000000000000000057401303576675600155370ustar00rootroot00000000000000TOPDIR=. ifndef SRCDIR SRCDIR=$(shell pwd) endif -include $(TOPDIR)/Makedirlist -include $(TOPDIR)/src/lib/MakeVars SUBDIRS = src CHECKSUBDIRS = tests/eri tests/hartree-fock CLEANSUBDIRS = $(SUBDIRS) $(CHECKSUBDIRS) ALLSUBDIRS = $(CLEANSUBDIRS) doc $(CHECKSUBDIRS) default:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(JOBS)) || exit 1; \ done all:: default ifndef DODEPEND DODEPENDOPT = "DODEPEND=no" endif export:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) export) || exit 1; \ done (cd export && $(MAKE) $(DODEPENDOPT) export) || exit 1; install:: all install_pkgconfig install_inc install_data for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install) || exit 1; \ done ifdef pkgconfigdir install_pkgconfig:: $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(pkgconfigdir) $(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/libint2.pc $(DESTDIR)$(pkgconfigdir) endif install_data:: $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(datadir)/basis $(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/lib/basis/* $(DESTDIR)$(datadir)/basis install_inc:: all for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_inc) || exit 1; \ done install_target:: all for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_target) || exit 1; \ done uninstall:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) uninstall) || exit 1; \ done clean:: for dir in $(CLEANSUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) clean) || exit 1; \ done oclean:: for dir in $(CLEANSUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) oclean) || exit 1; \ done distclean:: for dir in $(ALLSUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) distclean) || exit 1; \ done -rm -rf autom4te.cache config.status config.log conf*.file conf*.dir *.dSYM depcheck* libtool \ Makedirlist libint2.pc include/libint2 test -f libint2.pc.in || rm -rf include/libint2 targetclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) targetclean) || exit 1; \ done realclean:: for dir in $(CLEANSUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) realclean) || exit 1; \ done check:: for dir in $(CHECKSUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) check) || exit 1; \ done install-pdf:: pdf (cd doc && $(MAKE) $(DODEPENDOPT) install-pdf) || exit 1; install-ps:: ps (cd doc && $(MAKE) $(DODEPENDOPT) install-ps) || exit 1; install-dvi:: dvi (cd doc && $(MAKE) $(DODEPENDOPT) install-dvi) || exit 1; install-html:: html (cd doc && $(MAKE) $(DODEPENDOPT) install-html) || exit 1; pdf:: (cd doc && $(MAKE) $(DODEPENDOPT) pdf) || exit 1; ps:: (cd doc && $(MAKE) $(DODEPENDOPT) ps) || exit 1; dvi:: (cd doc && $(MAKE) $(DODEPENDOPT) dvi) || exit 1; html:: (cd doc && $(MAKE) $(DODEPENDOPT) html) || exit 1; doc:: (cd doc && $(MAKE) $(DODEPENDOPT) install-pdf install-html) || exit 1; libint-2.3.0-beta.3/README.md000066400000000000000000000007161303576675600153540ustar00rootroot00000000000000LIBINT (version 2) - a library for the evaluation of molecular integrals of many-body operators over Gaussian functions - master status: [![Build Status](https://travis-ci.org/evaleev/libint.svg?branch=master)](https://travis-ci.org/evaleev/libint) - project page: http://libint.valeyev.net/ - e-mail - libint@valeyev.net See [the wiki](https://github.com/evaleev/libint/wiki) for installation and usage instructions. Copyright (C) 2004-2016 Edward F. Valeev libint-2.3.0-beta.3/autogen.sh000077500000000000000000000000531303576675600160700ustar00rootroot00000000000000#!/bin/sh aclocal -I lib/autoconf autoconf libint-2.3.0-beta.3/bin/000077500000000000000000000000001303576675600146415ustar00rootroot00000000000000libint-2.3.0-beta.3/bin/config.guess000066400000000000000000001251751303576675600171710ustar00rootroot00000000000000#! /bin/sh # Attempt to guess a canonical system name. # Copyright 1992-2015 Free Software Foundation, Inc. timestamp='2015-11-19' # This file is free software; you can redistribute it and/or modify it # under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. 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The system name ranges from "MiNT" over "FreeMiNT" # to the lowercase version "mint" (or "freemint"). Finally # the system name "TOS" denotes a system which is actually not # MiNT. But MiNT is downward compatible to TOS, so this should # be no problem. atarist[e]:*MiNT:*:* | atarist[e]:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; atari*:*MiNT:*:* | atari*:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; *falcon*:*MiNT:*:* | *falcon*:*mint:*:* | *falcon*:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; milan*:*MiNT:*:* | milan*:*mint:*:* | *milan*:*TOS:*:*) echo m68k-milan-mint${UNAME_RELEASE} exit ;; hades*:*MiNT:*:* | hades*:*mint:*:* | *hades*:*TOS:*:*) echo m68k-hades-mint${UNAME_RELEASE} exit ;; *:*MiNT:*:* | *:*mint:*:* | *:*TOS:*:*) echo m68k-unknown-mint${UNAME_RELEASE} exit ;; m68k:machten:*:*) echo m68k-apple-machten${UNAME_RELEASE} exit ;; powerpc:machten:*:*) echo powerpc-apple-machten${UNAME_RELEASE} exit ;; RISC*:Mach:*:*) echo mips-dec-mach_bsd4.3 exit ;; RISC*:ULTRIX:*:*) echo mips-dec-ultrix${UNAME_RELEASE} exit ;; VAX*:ULTRIX*:*:*) echo vax-dec-ultrix${UNAME_RELEASE} exit ;; 2020:CLIX:*:* | 2430:CLIX:*:*) echo clipper-intergraph-clix${UNAME_RELEASE} exit ;; mips:*:*:UMIPS | mips:*:*:RISCos) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #ifdef __cplusplus #include /* for printf() prototype */ int main (int argc, char *argv[]) { #else int main (argc, argv) int argc; char *argv[]; { #endif #if defined (host_mips) && defined (MIPSEB) #if defined (SYSTYPE_SYSV) printf ("mips-mips-riscos%ssysv\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_SVR4) printf ("mips-mips-riscos%ssvr4\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_BSD43) || defined(SYSTYPE_BSD) printf ("mips-mips-riscos%sbsd\n", argv[1]); exit (0); #endif #endif exit (-1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && dummyarg=`echo "${UNAME_RELEASE}" | sed -n 's/\([0-9]*\).*/\1/p'` && SYSTEM_NAME=`$dummy $dummyarg` && { echo "$SYSTEM_NAME"; exit; } echo mips-mips-riscos${UNAME_RELEASE} exit ;; Motorola:PowerMAX_OS:*:*) echo powerpc-motorola-powermax exit ;; Motorola:*:4.3:PL8-*) echo powerpc-harris-powermax exit ;; Night_Hawk:*:*:PowerMAX_OS | Synergy:PowerMAX_OS:*:*) echo powerpc-harris-powermax exit ;; Night_Hawk:Power_UNIX:*:*) echo powerpc-harris-powerunix exit ;; m88k:CX/UX:7*:*) echo m88k-harris-cxux7 exit ;; m88k:*:4*:R4*) echo m88k-motorola-sysv4 exit ;; m88k:*:3*:R3*) echo m88k-motorola-sysv3 exit ;; AViiON:dgux:*:*) # DG/UX returns AViiON for all architectures UNAME_PROCESSOR=`/usr/bin/uname -p` if [ $UNAME_PROCESSOR = mc88100 ] || [ $UNAME_PROCESSOR = mc88110 ] then if [ ${TARGET_BINARY_INTERFACE}x = m88kdguxelfx ] || \ [ ${TARGET_BINARY_INTERFACE}x = x ] then echo m88k-dg-dgux${UNAME_RELEASE} else echo m88k-dg-dguxbcs${UNAME_RELEASE} fi else echo i586-dg-dgux${UNAME_RELEASE} fi exit ;; M88*:DolphinOS:*:*) # DolphinOS (SVR3) echo m88k-dolphin-sysv3 exit ;; M88*:*:R3*:*) # Delta 88k system running SVR3 echo m88k-motorola-sysv3 exit ;; XD88*:*:*:*) # Tektronix XD88 system running UTekV (SVR3) echo m88k-tektronix-sysv3 exit ;; Tek43[0-9][0-9]:UTek:*:*) # Tektronix 4300 system running UTek (BSD) echo m68k-tektronix-bsd exit ;; *:IRIX*:*:*) echo mips-sgi-irix`echo ${UNAME_RELEASE}|sed -e 's/-/_/g'` exit ;; ????????:AIX?:[12].1:2) # AIX 2.2.1 or AIX 2.1.1 is RT/PC AIX. echo romp-ibm-aix # uname -m gives an 8 hex-code CPU id exit ;; # Note that: echo "'`uname -s`'" gives 'AIX ' i*86:AIX:*:*) echo i386-ibm-aix exit ;; ia64:AIX:*:*) if [ -x /usr/bin/oslevel ] ; then IBM_REV=`/usr/bin/oslevel` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${UNAME_MACHINE}-ibm-aix${IBM_REV} exit ;; *:AIX:2:3) if grep bos325 /usr/include/stdio.h >/dev/null 2>&1; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include main() { if (!__power_pc()) exit(1); puts("powerpc-ibm-aix3.2.5"); exit(0); } EOF if $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` then echo "$SYSTEM_NAME" else echo rs6000-ibm-aix3.2.5 fi elif grep bos324 /usr/include/stdio.h >/dev/null 2>&1; then echo rs6000-ibm-aix3.2.4 else echo rs6000-ibm-aix3.2 fi exit ;; *:AIX:*:[4567]) IBM_CPU_ID=`/usr/sbin/lsdev -C -c processor -S available | sed 1q | awk '{ print $1 }'` if /usr/sbin/lsattr -El ${IBM_CPU_ID} | grep ' POWER' >/dev/null 2>&1; then IBM_ARCH=rs6000 else IBM_ARCH=powerpc fi if [ -x /usr/bin/lslpp ] ; then IBM_REV=`/usr/bin/lslpp -Lqc bos.rte.libc | awk -F: '{ print $3 }' | sed s/[0-9]*$/0/` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${IBM_ARCH}-ibm-aix${IBM_REV} exit ;; *:AIX:*:*) echo rs6000-ibm-aix exit ;; ibmrt:4.4BSD:*|romp-ibm:BSD:*) echo romp-ibm-bsd4.4 exit ;; ibmrt:*BSD:*|romp-ibm:BSD:*) # covers RT/PC BSD and echo romp-ibm-bsd${UNAME_RELEASE} # 4.3 with uname added to exit ;; # report: romp-ibm BSD 4.3 *:BOSX:*:*) echo rs6000-bull-bosx exit ;; DPX/2?00:B.O.S.:*:*) echo m68k-bull-sysv3 exit ;; 9000/[34]??:4.3bsd:1.*:*) echo m68k-hp-bsd exit ;; hp300:4.4BSD:*:* | 9000/[34]??:4.3bsd:2.*:*) echo m68k-hp-bsd4.4 exit ;; 9000/[34678]??:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` case "${UNAME_MACHINE}" in 9000/31? ) HP_ARCH=m68000 ;; 9000/[34]?? ) HP_ARCH=m68k ;; 9000/[678][0-9][0-9]) if [ -x /usr/bin/getconf ]; then sc_cpu_version=`/usr/bin/getconf SC_CPU_VERSION 2>/dev/null` sc_kernel_bits=`/usr/bin/getconf SC_KERNEL_BITS 2>/dev/null` case "${sc_cpu_version}" in 523) HP_ARCH="hppa1.0" ;; # CPU_PA_RISC1_0 528) HP_ARCH="hppa1.1" ;; # CPU_PA_RISC1_1 532) # CPU_PA_RISC2_0 case "${sc_kernel_bits}" in 32) HP_ARCH="hppa2.0n" ;; 64) HP_ARCH="hppa2.0w" ;; '') HP_ARCH="hppa2.0" ;; # HP-UX 10.20 esac ;; esac fi if [ "${HP_ARCH}" = "" ]; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #define _HPUX_SOURCE #include #include int main () { #if defined(_SC_KERNEL_BITS) long bits = sysconf(_SC_KERNEL_BITS); #endif long cpu = sysconf (_SC_CPU_VERSION); switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0"); break; case CPU_PA_RISC1_1: puts ("hppa1.1"); break; case CPU_PA_RISC2_0: #if defined(_SC_KERNEL_BITS) switch (bits) { case 64: puts ("hppa2.0w"); break; case 32: puts ("hppa2.0n"); break; default: puts ("hppa2.0"); break; } break; #else /* !defined(_SC_KERNEL_BITS) */ puts ("hppa2.0"); break; #endif default: puts ("hppa1.0"); break; } exit (0); } EOF (CCOPTS= $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null) && HP_ARCH=`$dummy` test -z "$HP_ARCH" && HP_ARCH=hppa fi ;; esac if [ ${HP_ARCH} = "hppa2.0w" ] then eval $set_cc_for_build # hppa2.0w-hp-hpux* has a 64-bit kernel and a compiler generating # 32-bit code. hppa64-hp-hpux* has the same kernel and a compiler # generating 64-bit code. GNU and HP use different nomenclature: # # $ CC_FOR_BUILD=cc ./config.guess # => hppa2.0w-hp-hpux11.23 # $ CC_FOR_BUILD="cc +DA2.0w" ./config.guess # => hppa64-hp-hpux11.23 if echo __LP64__ | (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | grep -q __LP64__ then HP_ARCH="hppa2.0w" else HP_ARCH="hppa64" fi fi echo ${HP_ARCH}-hp-hpux${HPUX_REV} exit ;; ia64:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` echo ia64-hp-hpux${HPUX_REV} exit ;; 3050*:HI-UX:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include int main () { long cpu = sysconf (_SC_CPU_VERSION); /* The order matters, because CPU_IS_HP_MC68K erroneously returns true for CPU_PA_RISC1_0. CPU_IS_PA_RISC returns correct results, however. */ if (CPU_IS_PA_RISC (cpu)) { switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0-hitachi-hiuxwe2"); break; case CPU_PA_RISC1_1: puts ("hppa1.1-hitachi-hiuxwe2"); break; case CPU_PA_RISC2_0: puts ("hppa2.0-hitachi-hiuxwe2"); break; default: puts ("hppa-hitachi-hiuxwe2"); break; } } else if (CPU_IS_HP_MC68K (cpu)) puts ("m68k-hitachi-hiuxwe2"); else puts ("unknown-hitachi-hiuxwe2"); exit (0); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } echo unknown-hitachi-hiuxwe2 exit ;; 9000/7??:4.3bsd:*:* | 9000/8?[79]:4.3bsd:*:* ) echo hppa1.1-hp-bsd exit ;; 9000/8??:4.3bsd:*:*) echo hppa1.0-hp-bsd exit ;; *9??*:MPE/iX:*:* | *3000*:MPE/iX:*:*) echo hppa1.0-hp-mpeix exit ;; hp7??:OSF1:*:* | hp8?[79]:OSF1:*:* ) echo hppa1.1-hp-osf exit ;; hp8??:OSF1:*:*) echo hppa1.0-hp-osf exit ;; i*86:OSF1:*:*) if [ -x /usr/sbin/sysversion ] ; then echo ${UNAME_MACHINE}-unknown-osf1mk else echo ${UNAME_MACHINE}-unknown-osf1 fi exit ;; parisc*:Lites*:*:*) echo hppa1.1-hp-lites exit ;; C1*:ConvexOS:*:* | convex:ConvexOS:C1*:*) echo c1-convex-bsd exit ;; C2*:ConvexOS:*:* | convex:ConvexOS:C2*:*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; C34*:ConvexOS:*:* | convex:ConvexOS:C34*:*) echo c34-convex-bsd exit ;; C38*:ConvexOS:*:* | convex:ConvexOS:C38*:*) echo c38-convex-bsd exit ;; C4*:ConvexOS:*:* | convex:ConvexOS:C4*:*) echo c4-convex-bsd exit ;; CRAY*Y-MP:*:*:*) echo ymp-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*[A-Z]90:*:*:*) echo ${UNAME_MACHINE}-cray-unicos${UNAME_RELEASE} \ | sed -e 's/CRAY.*\([A-Z]90\)/\1/' \ -e y/ABCDEFGHIJKLMNOPQRSTUVWXYZ/abcdefghijklmnopqrstuvwxyz/ \ -e 's/\.[^.]*$/.X/' exit ;; CRAY*TS:*:*:*) echo t90-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*T3E:*:*:*) echo alphaev5-cray-unicosmk${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*SV1:*:*:*) echo sv1-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; *:UNICOS/mp:*:*) echo craynv-cray-unicosmp${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; F30[01]:UNIX_System_V:*:* | F700:UNIX_System_V:*:*) FUJITSU_PROC=`uname -m | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'` FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | sed -e 's/ /_/'` echo "${FUJITSU_PROC}-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; 5000:UNIX_System_V:4.*:*) FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/ /_/'` echo "sparc-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; i*86:BSD/386:*:* | i*86:BSD/OS:*:* | *:Ascend\ Embedded/OS:*:*) echo ${UNAME_MACHINE}-pc-bsdi${UNAME_RELEASE} exit ;; sparc*:BSD/OS:*:*) echo sparc-unknown-bsdi${UNAME_RELEASE} exit ;; *:BSD/OS:*:*) echo ${UNAME_MACHINE}-unknown-bsdi${UNAME_RELEASE} exit ;; *:FreeBSD:*:*) UNAME_PROCESSOR=`/usr/bin/uname -p` case ${UNAME_PROCESSOR} in amd64) echo x86_64-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; *) echo ${UNAME_PROCESSOR}-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; esac exit ;; i*:CYGWIN*:*) echo ${UNAME_MACHINE}-pc-cygwin exit ;; *:MINGW64*:*) echo ${UNAME_MACHINE}-pc-mingw64 exit ;; *:MINGW*:*) echo ${UNAME_MACHINE}-pc-mingw32 exit ;; *:MSYS*:*) echo ${UNAME_MACHINE}-pc-msys exit ;; i*:windows32*:*) # uname -m includes "-pc" on this system. echo ${UNAME_MACHINE}-mingw32 exit ;; i*:PW*:*) echo ${UNAME_MACHINE}-pc-pw32 exit ;; *:Interix*:*) case ${UNAME_MACHINE} in x86) echo i586-pc-interix${UNAME_RELEASE} exit ;; authenticamd | genuineintel | EM64T) echo x86_64-unknown-interix${UNAME_RELEASE} exit ;; IA64) echo ia64-unknown-interix${UNAME_RELEASE} exit ;; esac ;; [345]86:Windows_95:* | [345]86:Windows_98:* | [345]86:Windows_NT:*) echo i${UNAME_MACHINE}-pc-mks exit ;; 8664:Windows_NT:*) echo x86_64-pc-mks exit ;; i*:Windows_NT*:* | Pentium*:Windows_NT*:*) # How do we know it's Interix rather than the generic POSIX subsystem? # It also conflicts with pre-2.0 versions of AT&T UWIN. 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EV56) UNAME_MACHINE=alphaev56 ;; PCA56) UNAME_MACHINE=alphapca56 ;; PCA57) UNAME_MACHINE=alphapca56 ;; EV6) UNAME_MACHINE=alphaev6 ;; EV67) UNAME_MACHINE=alphaev67 ;; EV68*) UNAME_MACHINE=alphaev68 ;; esac objdump --private-headers /bin/sh | grep -q ld.so.1 if test "$?" = 0 ; then LIBC="gnulibc1" ; fi echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; arc:Linux:*:* | arceb:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; arm*:Linux:*:*) eval $set_cc_for_build if echo __ARM_EABI__ | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_EABI__ then echo ${UNAME_MACHINE}-unknown-linux-${LIBC} else if echo __ARM_PCS_VFP | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_PCS_VFP then echo ${UNAME_MACHINE}-unknown-linux-${LIBC}eabi else echo ${UNAME_MACHINE}-unknown-linux-${LIBC}eabihf fi fi exit ;; avr32*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; cris:Linux:*:*) echo ${UNAME_MACHINE}-axis-linux-${LIBC} exit ;; crisv32:Linux:*:*) echo ${UNAME_MACHINE}-axis-linux-${LIBC} exit ;; e2k:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; frv:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; hexagon:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; i*86:Linux:*:*) echo ${UNAME_MACHINE}-pc-linux-${LIBC} exit ;; ia64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; k1om:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; m32r*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; m68*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; mips:Linux:*:* | mips64:Linux:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #undef CPU #undef ${UNAME_MACHINE} #undef ${UNAME_MACHINE}el #if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL) CPU=${UNAME_MACHINE}el #else #if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB) CPU=${UNAME_MACHINE} #else CPU= #endif #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^CPU'` test x"${CPU}" != x && { echo "${CPU}-unknown-linux-${LIBC}"; exit; } ;; openrisc*:Linux:*:*) echo or1k-unknown-linux-${LIBC} exit ;; or32:Linux:*:* | or1k*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; padre:Linux:*:*) echo sparc-unknown-linux-${LIBC} exit ;; parisc64:Linux:*:* | hppa64:Linux:*:*) echo hppa64-unknown-linux-${LIBC} exit ;; parisc:Linux:*:* | hppa:Linux:*:*) # Look for CPU level case `grep '^cpu[^a-z]*:' /proc/cpuinfo 2>/dev/null | cut -d' ' -f2` in PA7*) echo hppa1.1-unknown-linux-${LIBC} ;; PA8*) echo hppa2.0-unknown-linux-${LIBC} ;; *) echo hppa-unknown-linux-${LIBC} ;; esac exit ;; ppc64:Linux:*:*) echo powerpc64-unknown-linux-${LIBC} exit ;; ppc:Linux:*:*) echo powerpc-unknown-linux-${LIBC} exit ;; ppc64le:Linux:*:*) echo powerpc64le-unknown-linux-${LIBC} exit ;; ppcle:Linux:*:*) echo powerpcle-unknown-linux-${LIBC} exit ;; s390:Linux:*:* | s390x:Linux:*:*) echo ${UNAME_MACHINE}-ibm-linux-${LIBC} exit ;; sh64*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; sh*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; sparc:Linux:*:* | sparc64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; tile*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; vax:Linux:*:*) echo ${UNAME_MACHINE}-dec-linux-${LIBC} exit ;; x86_64:Linux:*:*) echo ${UNAME_MACHINE}-pc-linux-${LIBC} exit ;; xtensa*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; i*86:DYNIX/ptx:4*:*) # ptx 4.0 does uname -s correctly, with DYNIX/ptx in there. # earlier versions are messed up and put the nodename in both # sysname and nodename. echo i386-sequent-sysv4 exit ;; i*86:UNIX_SV:4.2MP:2.*) # Unixware is an offshoot of SVR4, but it has its own version # number series starting with 2... # I am not positive that other SVR4 systems won't match this, # I just have to hope. -- rms. # Use sysv4.2uw... so that sysv4* matches it. echo ${UNAME_MACHINE}-pc-sysv4.2uw${UNAME_VERSION} exit ;; i*86:OS/2:*:*) # If we were able to find `uname', then EMX Unix compatibility # is probably installed. echo ${UNAME_MACHINE}-pc-os2-emx exit ;; i*86:XTS-300:*:STOP) echo ${UNAME_MACHINE}-unknown-stop exit ;; i*86:atheos:*:*) echo ${UNAME_MACHINE}-unknown-atheos exit ;; i*86:syllable:*:*) echo ${UNAME_MACHINE}-pc-syllable exit ;; i*86:LynxOS:2.*:* | i*86:LynxOS:3.[01]*:* | i*86:LynxOS:4.[02]*:*) echo i386-unknown-lynxos${UNAME_RELEASE} exit ;; i*86:*DOS:*:*) echo ${UNAME_MACHINE}-pc-msdosdjgpp exit ;; i*86:*:4.*:* | i*86:SYSTEM_V:4.*:*) UNAME_REL=`echo ${UNAME_RELEASE} | sed 's/\/MP$//'` if grep Novell /usr/include/link.h >/dev/null 2>/dev/null; then echo ${UNAME_MACHINE}-univel-sysv${UNAME_REL} else echo ${UNAME_MACHINE}-pc-sysv${UNAME_REL} fi exit ;; i*86:*:5:[678]*) # UnixWare 7.x, OpenUNIX and OpenServer 6. case `/bin/uname -X | grep "^Machine"` in *486*) UNAME_MACHINE=i486 ;; *Pentium) UNAME_MACHINE=i586 ;; *Pent*|*Celeron) UNAME_MACHINE=i686 ;; esac echo ${UNAME_MACHINE}-unknown-sysv${UNAME_RELEASE}${UNAME_SYSTEM}${UNAME_VERSION} exit ;; i*86:*:3.2:*) if test -f /usr/options/cb.name; then UNAME_REL=`sed -n 's/.*Version //p' /dev/null >/dev/null ; then UNAME_REL=`(/bin/uname -X|grep Release|sed -e 's/.*= //')` (/bin/uname -X|grep i80486 >/dev/null) && UNAME_MACHINE=i486 (/bin/uname -X|grep '^Machine.*Pentium' >/dev/null) \ && UNAME_MACHINE=i586 (/bin/uname -X|grep '^Machine.*Pent *II' >/dev/null) \ && UNAME_MACHINE=i686 (/bin/uname -X|grep '^Machine.*Pentium Pro' >/dev/null) \ && UNAME_MACHINE=i686 echo ${UNAME_MACHINE}-pc-sco$UNAME_REL else echo ${UNAME_MACHINE}-pc-sysv32 fi exit ;; pc:*:*:*) # Left here for compatibility: # uname -m prints for DJGPP always 'pc', but it prints nothing about # the processor, so we play safe by assuming i586. # Note: whatever this is, it MUST be the same as what config.sub # prints for the "djgpp" host, or else GDB configure will decide that # this is a cross-build. echo i586-pc-msdosdjgpp exit ;; Intel:Mach:3*:*) echo i386-pc-mach3 exit ;; paragon:*:*:*) echo i860-intel-osf1 exit ;; i860:*:4.*:*) # i860-SVR4 if grep Stardent /usr/include/sys/uadmin.h >/dev/null 2>&1 ; then echo i860-stardent-sysv${UNAME_RELEASE} # Stardent Vistra i860-SVR4 else # Add other i860-SVR4 vendors below as they are discovered. echo i860-unknown-sysv${UNAME_RELEASE} # Unknown i860-SVR4 fi exit ;; mini*:CTIX:SYS*5:*) # "miniframe" echo m68010-convergent-sysv exit ;; mc68k:UNIX:SYSTEM5:3.51m) echo m68k-convergent-sysv exit ;; M680?0:D-NIX:5.3:*) echo m68k-diab-dnix exit ;; M68*:*:R3V[5678]*:*) test -r /sysV68 && { echo 'm68k-motorola-sysv'; exit; } ;; 3[345]??:*:4.0:3.0 | 3[34]??A:*:4.0:3.0 | 3[34]??,*:*:4.0:3.0 | 3[34]??/*:*:4.0:3.0 | 4400:*:4.0:3.0 | 4850:*:4.0:3.0 | SKA40:*:4.0:3.0 | SDS2:*:4.0:3.0 | SHG2:*:4.0:3.0 | S7501*:*:4.0:3.0) OS_REL='' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; 3[34]??:*:4.0:* | 3[34]??,*:*:4.0:*) /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4; exit; } ;; NCR*:*:4.2:* | MPRAS*:*:4.2:*) OS_REL='.3' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep pteron >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; m68*:LynxOS:2.*:* | m68*:LynxOS:3.0*:*) echo m68k-unknown-lynxos${UNAME_RELEASE} exit ;; mc68030:UNIX_System_V:4.*:*) echo m68k-atari-sysv4 exit ;; TSUNAMI:LynxOS:2.*:*) echo sparc-unknown-lynxos${UNAME_RELEASE} exit ;; rs6000:LynxOS:2.*:*) echo rs6000-unknown-lynxos${UNAME_RELEASE} exit ;; PowerPC:LynxOS:2.*:* | PowerPC:LynxOS:3.[01]*:* | PowerPC:LynxOS:4.[02]*:*) echo powerpc-unknown-lynxos${UNAME_RELEASE} exit ;; SM[BE]S:UNIX_SV:*:*) echo mips-dde-sysv${UNAME_RELEASE} exit ;; RM*:ReliantUNIX-*:*:*) echo mips-sni-sysv4 exit ;; RM*:SINIX-*:*:*) echo mips-sni-sysv4 exit ;; *:SINIX-*:*:*) if uname -p 2>/dev/null >/dev/null ; then UNAME_MACHINE=`(uname -p) 2>/dev/null` echo ${UNAME_MACHINE}-sni-sysv4 else echo ns32k-sni-sysv fi exit ;; PENTIUM:*:4.0*:*) # Unisys `ClearPath HMP IX 4000' SVR4/MP effort # says echo i586-unisys-sysv4 exit ;; *:UNIX_System_V:4*:FTX*) # From Gerald Hewes . # How about differentiating between stratus architectures? -djm echo hppa1.1-stratus-sysv4 exit ;; *:*:*:FTX*) # From seanf@swdc.stratus.com. echo i860-stratus-sysv4 exit ;; i*86:VOS:*:*) # From Paul.Green@stratus.com. echo ${UNAME_MACHINE}-stratus-vos exit ;; *:VOS:*:*) # From Paul.Green@stratus.com. echo hppa1.1-stratus-vos exit ;; mc68*:A/UX:*:*) echo m68k-apple-aux${UNAME_RELEASE} exit ;; news*:NEWS-OS:6*:*) echo mips-sony-newsos6 exit ;; R[34]000:*System_V*:*:* | R4000:UNIX_SYSV:*:* | R*000:UNIX_SV:*:*) if [ -d /usr/nec ]; then echo mips-nec-sysv${UNAME_RELEASE} else echo mips-unknown-sysv${UNAME_RELEASE} fi exit ;; BeBox:BeOS:*:*) # BeOS running on hardware made by Be, PPC only. echo powerpc-be-beos exit ;; BeMac:BeOS:*:*) # BeOS running on Mac or Mac clone, PPC only. echo powerpc-apple-beos exit ;; BePC:BeOS:*:*) # BeOS running on Intel PC compatible. echo i586-pc-beos exit ;; BePC:Haiku:*:*) # Haiku running on Intel PC compatible. echo i586-pc-haiku exit ;; x86_64:Haiku:*:*) echo x86_64-unknown-haiku exit ;; SX-4:SUPER-UX:*:*) echo sx4-nec-superux${UNAME_RELEASE} exit ;; SX-5:SUPER-UX:*:*) echo sx5-nec-superux${UNAME_RELEASE} exit ;; SX-6:SUPER-UX:*:*) echo sx6-nec-superux${UNAME_RELEASE} exit ;; SX-7:SUPER-UX:*:*) echo sx7-nec-superux${UNAME_RELEASE} exit ;; SX-8:SUPER-UX:*:*) echo sx8-nec-superux${UNAME_RELEASE} exit ;; SX-8R:SUPER-UX:*:*) echo sx8r-nec-superux${UNAME_RELEASE} exit ;; Power*:Rhapsody:*:*) echo powerpc-apple-rhapsody${UNAME_RELEASE} exit ;; *:Rhapsody:*:*) echo ${UNAME_MACHINE}-apple-rhapsody${UNAME_RELEASE} exit ;; *:Darwin:*:*) UNAME_PROCESSOR=`uname -p` || UNAME_PROCESSOR=unknown eval $set_cc_for_build if test "$UNAME_PROCESSOR" = unknown ; then UNAME_PROCESSOR=powerpc fi if test `echo "$UNAME_RELEASE" | sed -e 's/\..*//'` -le 10 ; then if [ "$CC_FOR_BUILD" != 'no_compiler_found' ]; then if (echo '#ifdef __LP64__'; echo IS_64BIT_ARCH; echo '#endif') | \ (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | \ grep IS_64BIT_ARCH >/dev/null then case $UNAME_PROCESSOR in i386) UNAME_PROCESSOR=x86_64 ;; powerpc) UNAME_PROCESSOR=powerpc64 ;; esac fi fi elif test "$UNAME_PROCESSOR" = i386 ; then # Avoid executing cc on OS X 10.9, as it ships with a stub # that puts up a graphical alert prompting to install # developer tools. Any system running Mac OS X 10.7 or # later (Darwin 11 and later) is required to have a 64-bit # processor. This is not true of the ARM version of Darwin # that Apple uses in portable devices. UNAME_PROCESSOR=x86_64 fi echo ${UNAME_PROCESSOR}-apple-darwin${UNAME_RELEASE} exit ;; *:procnto*:*:* | *:QNX:[0123456789]*:*) UNAME_PROCESSOR=`uname -p` if test "$UNAME_PROCESSOR" = "x86"; then UNAME_PROCESSOR=i386 UNAME_MACHINE=pc fi echo ${UNAME_PROCESSOR}-${UNAME_MACHINE}-nto-qnx${UNAME_RELEASE} exit ;; *:QNX:*:4*) echo i386-pc-qnx exit ;; NEO-?:NONSTOP_KERNEL:*:*) echo neo-tandem-nsk${UNAME_RELEASE} exit ;; NSE-*:NONSTOP_KERNEL:*:*) echo nse-tandem-nsk${UNAME_RELEASE} exit ;; NSR-?:NONSTOP_KERNEL:*:*) echo nsr-tandem-nsk${UNAME_RELEASE} exit ;; *:NonStop-UX:*:*) echo mips-compaq-nonstopux exit ;; BS2000:POSIX*:*:*) echo bs2000-siemens-sysv exit ;; DS/*:UNIX_System_V:*:*) echo ${UNAME_MACHINE}-${UNAME_SYSTEM}-${UNAME_RELEASE} exit ;; *:Plan9:*:*) # "uname -m" is not consistent, so use $cputype instead. 386 # is converted to i386 for consistency with other x86 # operating systems. if test "$cputype" = "386"; then UNAME_MACHINE=i386 else UNAME_MACHINE="$cputype" fi echo ${UNAME_MACHINE}-unknown-plan9 exit ;; *:TOPS-10:*:*) echo pdp10-unknown-tops10 exit ;; *:TENEX:*:*) echo pdp10-unknown-tenex exit ;; KS10:TOPS-20:*:* | KL10:TOPS-20:*:* | TYPE4:TOPS-20:*:*) echo pdp10-dec-tops20 exit ;; XKL-1:TOPS-20:*:* | TYPE5:TOPS-20:*:*) echo pdp10-xkl-tops20 exit ;; *:TOPS-20:*:*) echo pdp10-unknown-tops20 exit ;; *:ITS:*:*) echo pdp10-unknown-its exit ;; SEI:*:*:SEIUX) echo mips-sei-seiux${UNAME_RELEASE} exit ;; *:DragonFly:*:*) echo ${UNAME_MACHINE}-unknown-dragonfly`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` exit ;; *:*VMS:*:*) UNAME_MACHINE=`(uname -p) 2>/dev/null` case "${UNAME_MACHINE}" in A*) echo alpha-dec-vms ; exit ;; I*) echo ia64-dec-vms ; exit ;; V*) echo vax-dec-vms ; exit ;; esac ;; *:XENIX:*:SysV) echo i386-pc-xenix exit ;; i*86:skyos:*:*) echo ${UNAME_MACHINE}-pc-skyos`echo ${UNAME_RELEASE}` | sed -e 's/ .*$//' exit ;; i*86:rdos:*:*) echo ${UNAME_MACHINE}-pc-rdos exit ;; i*86:AROS:*:*) echo ${UNAME_MACHINE}-pc-aros exit ;; x86_64:VMkernel:*:*) echo ${UNAME_MACHINE}-unknown-esx exit ;; amd64:Isilon\ OneFS:*:*) echo x86_64-unknown-onefs exit ;; esac cat >&2 < in order to provide the needed information to handle your system. config.guess timestamp = $timestamp uname -m = `(uname -m) 2>/dev/null || echo unknown` uname -r = `(uname -r) 2>/dev/null || echo unknown` uname -s = `(uname -s) 2>/dev/null || echo unknown` uname -v = `(uname -v) 2>/dev/null || echo unknown` /usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null` /bin/uname -X = `(/bin/uname -X) 2>/dev/null` hostinfo = `(hostinfo) 2>/dev/null` /bin/universe = `(/bin/universe) 2>/dev/null` /usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null` /bin/arch = `(/bin/arch) 2>/dev/null` /usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null` /usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null` UNAME_MACHINE = ${UNAME_MACHINE} UNAME_RELEASE = ${UNAME_RELEASE} UNAME_SYSTEM = ${UNAME_SYSTEM} UNAME_VERSION = ${UNAME_VERSION} EOF exit 1 # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "timestamp='" # time-stamp-format: "%:y-%02m-%02d" # time-stamp-end: "'" # End: libint-2.3.0-beta.3/bin/config.sub000066400000000000000000001064631303576675600166330ustar00rootroot00000000000000#! /bin/sh # Configuration validation subroutine script. # Copyright 1992-2015 Free Software Foundation, Inc. timestamp='2015-11-22' # This file is free software; you can redistribute it and/or modify it # under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, see . # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that # program. This Exception is an additional permission under section 7 # of the GNU General Public License, version 3 ("GPLv3"). # Please send patches to . # # Configuration subroutine to validate and canonicalize a configuration type. # Supply the specified configuration type as an argument. # If it is invalid, we print an error message on stderr and exit with code 1. # Otherwise, we print the canonical config type on stdout and succeed. # You can get the latest version of this script from: # http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.sub;hb=HEAD # This file is supposed to be the same for all GNU packages # and recognize all the CPU types, system types and aliases # that are meaningful with *any* GNU software. # Each package is responsible for reporting which valid configurations # it does not support. The user should be able to distinguish # a failure to support a valid configuration from a meaningless # configuration. # The goal of this file is to map all the various variations of a given # machine specification into a single specification in the form: # CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM # or in some cases, the newer four-part form: # CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM # It is wrong to echo any other type of specification. me=`echo "$0" | sed -e 's,.*/,,'` usage="\ Usage: $0 [OPTION] CPU-MFR-OPSYS or ALIAS Canonicalize a configuration name. Operation modes: -h, --help print this help, then exit -t, --time-stamp print date of last modification, then exit -v, --version print version number, then exit Report bugs and patches to ." version="\ GNU config.sub ($timestamp) Copyright 1992-2015 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE." help=" Try \`$me --help' for more information." # Parse command line while test $# -gt 0 ; do case $1 in --time-stamp | --time* | -t ) echo "$timestamp" ; exit ;; --version | -v ) echo "$version" ; exit ;; --help | --h* | -h ) echo "$usage"; exit ;; -- ) # Stop option processing shift; break ;; - ) # Use stdin as input. break ;; -* ) echo "$me: invalid option $1$help" exit 1 ;; *local*) # First pass through any local machine types. echo $1 exit ;; * ) break ;; esac done case $# in 0) echo "$me: missing argument$help" >&2 exit 1;; 1) ;; *) echo "$me: too many arguments$help" >&2 exit 1;; esac # Separate what the user gave into CPU-COMPANY and OS or KERNEL-OS (if any). # Here we must recognize all the valid KERNEL-OS combinations. maybe_os=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\2/'` case $maybe_os in nto-qnx* | linux-gnu* | linux-android* | linux-dietlibc | linux-newlib* | \ linux-musl* | linux-uclibc* | uclinux-uclibc* | uclinux-gnu* | kfreebsd*-gnu* | \ knetbsd*-gnu* | netbsd*-gnu* | netbsd*-eabi* | \ kopensolaris*-gnu* | \ storm-chaos* | os2-emx* | rtmk-nova*) os=-$maybe_os basic_machine=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'` ;; android-linux) os=-linux-android basic_machine=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'`-unknown ;; *) basic_machine=`echo $1 | sed 's/-[^-]*$//'` if [ $basic_machine != $1 ] then os=`echo $1 | sed 's/.*-/-/'` else os=; fi ;; esac ### Let's recognize common machines as not being operating systems so ### that things like config.sub decstation-3100 work. We also ### recognize some manufacturers as not being operating systems, so we ### can provide default operating systems below. case $os in -sun*os*) # Prevent following clause from handling this invalid input. ;; -dec* | -mips* | -sequent* | -encore* | -pc532* | -sgi* | -sony* | \ -att* | -7300* | -3300* | -delta* | -motorola* | -sun[234]* | \ -unicom* | -ibm* | -next | -hp | -isi* | -apollo | -altos* | \ -convergent* | -ncr* | -news | -32* | -3600* | -3100* | -hitachi* |\ -c[123]* | -convex* | -sun | -crds | -omron* | -dg | -ultra | -tti* | \ -harris | -dolphin | -highlevel | -gould | -cbm | -ns | -masscomp | \ -apple | -axis | -knuth | -cray | -microblaze*) os= basic_machine=$1 ;; -bluegene*) os=-cnk ;; -sim | -cisco | -oki | -wec | -winbond) os= basic_machine=$1 ;; -scout) ;; -wrs) os=-vxworks basic_machine=$1 ;; -chorusos*) os=-chorusos basic_machine=$1 ;; -chorusrdb) os=-chorusrdb basic_machine=$1 ;; -hiux*) os=-hiuxwe2 ;; -sco6) os=-sco5v6 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5) os=-sco3.2v5 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco4) os=-sco3.2v4 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2.[4-9]*) os=`echo $os | sed -e 's/sco3.2./sco3.2v/'` basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2v[4-9]*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5v6*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco*) os=-sco3.2v2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -udk*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -isc) os=-isc2.2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -clix*) basic_machine=clipper-intergraph ;; -isc*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -lynx*178) os=-lynxos178 ;; -lynx*5) os=-lynxos5 ;; -lynx*) os=-lynxos ;; -ptx*) basic_machine=`echo $1 | sed -e 's/86-.*/86-sequent/'` ;; -windowsnt*) os=`echo $os | sed -e 's/windowsnt/winnt/'` ;; -psos*) os=-psos ;; -mint | -mint[0-9]*) basic_machine=m68k-atari os=-mint ;; esac # Decode aliases for certain CPU-COMPANY combinations. case $basic_machine in # Recognize the basic CPU types without company name. # Some are omitted here because they have special meanings below. 1750a | 580 \ | a29k \ | aarch64 | aarch64_be \ | alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \ | alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \ | am33_2.0 \ | arc | arceb \ | arm | arm[bl]e | arme[lb] | armv[2-8] | armv[3-8][lb] | armv7[arm] \ | avr | avr32 \ | ba \ | be32 | be64 \ | bfin \ | c4x | c8051 | clipper \ | d10v | d30v | dlx | dsp16xx \ | e2k | epiphany \ | fido | fr30 | frv | ft32 \ | h8300 | h8500 | hppa | hppa1.[01] | hppa2.0 | hppa2.0[nw] | hppa64 \ | hexagon \ | i370 | i860 | i960 | ia64 \ | ip2k | iq2000 \ | k1om \ | le32 | le64 \ | lm32 \ | m32c | m32r | m32rle | m68000 | m68k | m88k \ | maxq | mb | microblaze | microblazeel | mcore | mep | metag \ | mips | mipsbe | mipseb | mipsel | mipsle \ | mips16 \ | mips64 | mips64el \ | mips64octeon | mips64octeonel \ | mips64orion | mips64orionel \ | mips64r5900 | mips64r5900el \ | mips64vr | mips64vrel \ | mips64vr4100 | mips64vr4100el \ | mips64vr4300 | mips64vr4300el \ | mips64vr5000 | mips64vr5000el \ | mips64vr5900 | mips64vr5900el \ | mipsisa32 | mipsisa32el \ | mipsisa32r2 | mipsisa32r2el \ | mipsisa32r6 | mipsisa32r6el \ | mipsisa64 | mipsisa64el \ | mipsisa64r2 | mipsisa64r2el \ | mipsisa64r6 | mipsisa64r6el \ | mipsisa64sb1 | mipsisa64sb1el \ | mipsisa64sr71k | mipsisa64sr71kel \ | mipsr5900 | mipsr5900el \ | mipstx39 | mipstx39el \ | mn10200 | mn10300 \ | moxie \ | mt \ | msp430 \ | nds32 | nds32le | nds32be \ | nios | nios2 | nios2eb | nios2el \ | ns16k | ns32k \ | open8 | or1k | or1knd | or32 \ | pdp10 | pdp11 | pj | pjl \ | powerpc | powerpc64 | powerpc64le | powerpcle \ | pyramid \ | riscv32 | riscv64 \ | rl78 | rx \ | score \ | sh | sh[1234] | sh[24]a | sh[24]aeb | sh[23]e | sh[234]eb | sheb | shbe | shle | sh[1234]le | sh3ele \ | sh64 | sh64le \ | sparc | sparc64 | sparc64b | sparc64v | sparc86x | sparclet | sparclite \ | sparcv8 | sparcv9 | sparcv9b | sparcv9v \ | spu \ | tahoe | tic4x | tic54x | tic55x | tic6x | tic80 | tron \ | ubicom32 \ | v850 | v850e | v850e1 | v850e2 | v850es | v850e2v3 \ | visium \ | we32k \ | x86 | xc16x | xstormy16 | xtensa \ | z8k | z80) basic_machine=$basic_machine-unknown ;; c54x) basic_machine=tic54x-unknown ;; c55x) basic_machine=tic55x-unknown ;; c6x) basic_machine=tic6x-unknown ;; leon|leon[3-9]) basic_machine=sparc-$basic_machine ;; m6811 | m68hc11 | m6812 | m68hc12 | m68hcs12x | nvptx | picochip) basic_machine=$basic_machine-unknown os=-none ;; m88110 | m680[12346]0 | m683?2 | m68360 | m5200 | v70 | w65 | z8k) ;; ms1) basic_machine=mt-unknown ;; strongarm | thumb | xscale) basic_machine=arm-unknown ;; xgate) basic_machine=$basic_machine-unknown os=-none ;; xscaleeb) basic_machine=armeb-unknown ;; xscaleel) basic_machine=armel-unknown ;; # We use `pc' rather than `unknown' # because (1) that's what they normally are, and # (2) the word "unknown" tends to confuse beginning users. i*86 | x86_64) basic_machine=$basic_machine-pc ;; # Object if more than one company name word. *-*-*) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; # Recognize the basic CPU types with company name. 580-* \ | a29k-* \ | aarch64-* | aarch64_be-* \ | alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \ | alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \ | alphapca5[67]-* | alpha64pca5[67]-* | arc-* | arceb-* \ | arm-* | armbe-* | armle-* | armeb-* | armv*-* \ | avr-* | avr32-* \ | ba-* \ | be32-* | be64-* \ | bfin-* | bs2000-* \ | c[123]* | c30-* | [cjt]90-* | c4x-* \ | c8051-* | clipper-* | craynv-* | cydra-* \ | d10v-* | d30v-* | dlx-* \ | e2k-* | elxsi-* \ | f30[01]-* | f700-* | fido-* | fr30-* | frv-* | fx80-* \ | h8300-* | h8500-* \ | hppa-* | hppa1.[01]-* | hppa2.0-* | hppa2.0[nw]-* | hppa64-* \ | hexagon-* \ | i*86-* | i860-* | i960-* | ia64-* \ | ip2k-* | iq2000-* \ | k1om-* \ | le32-* | le64-* \ | lm32-* \ | m32c-* | m32r-* | m32rle-* \ | m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \ | m88110-* | m88k-* | maxq-* | mcore-* | metag-* \ | microblaze-* | microblazeel-* \ | mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \ | mips16-* \ | mips64-* | mips64el-* \ | mips64octeon-* | mips64octeonel-* \ | mips64orion-* | mips64orionel-* \ | mips64r5900-* | mips64r5900el-* \ | mips64vr-* | mips64vrel-* \ | mips64vr4100-* | mips64vr4100el-* \ | mips64vr4300-* | mips64vr4300el-* \ | mips64vr5000-* | mips64vr5000el-* \ | mips64vr5900-* | mips64vr5900el-* \ | mipsisa32-* | mipsisa32el-* \ | mipsisa32r2-* | mipsisa32r2el-* \ | mipsisa32r6-* | mipsisa32r6el-* \ | mipsisa64-* | mipsisa64el-* \ | mipsisa64r2-* | mipsisa64r2el-* \ | mipsisa64r6-* | mipsisa64r6el-* \ | mipsisa64sb1-* | mipsisa64sb1el-* \ | mipsisa64sr71k-* | mipsisa64sr71kel-* \ | mipsr5900-* | mipsr5900el-* \ | mipstx39-* | mipstx39el-* \ | mmix-* \ | mt-* \ | msp430-* \ | nds32-* | nds32le-* | nds32be-* \ | nios-* | nios2-* | nios2eb-* | nios2el-* \ | none-* | np1-* | ns16k-* | ns32k-* \ | open8-* \ | or1k*-* \ | orion-* \ | pdp10-* | pdp11-* | pj-* | pjl-* | pn-* | power-* \ | powerpc-* | powerpc64-* | powerpc64le-* | powerpcle-* \ | pyramid-* \ | riscv32-* | riscv64-* \ | rl78-* | romp-* | rs6000-* | rx-* \ | sh-* | sh[1234]-* | sh[24]a-* | sh[24]aeb-* | sh[23]e-* | sh[34]eb-* | sheb-* | shbe-* \ | shle-* | sh[1234]le-* | sh3ele-* | sh64-* | sh64le-* \ | sparc-* | sparc64-* | sparc64b-* | sparc64v-* | sparc86x-* | sparclet-* \ | sparclite-* \ | sparcv8-* | sparcv9-* | sparcv9b-* | sparcv9v-* | sv1-* | sx*-* \ | tahoe-* \ | tic30-* | tic4x-* | tic54x-* | tic55x-* | tic6x-* | tic80-* \ | tile*-* \ | tron-* \ | ubicom32-* \ | v850-* | v850e-* | v850e1-* | v850es-* | v850e2-* | v850e2v3-* \ | vax-* \ | visium-* \ | we32k-* \ | x86-* | x86_64-* | xc16x-* | xps100-* \ | xstormy16-* | xtensa*-* \ | ymp-* \ | z8k-* | z80-*) ;; # Recognize the basic CPU types without company name, with glob match. xtensa*) basic_machine=$basic_machine-unknown ;; # Recognize the various machine names and aliases which stand # for a CPU type and a company and sometimes even an OS. 386bsd) basic_machine=i386-unknown os=-bsd ;; 3b1 | 7300 | 7300-att | att-7300 | pc7300 | safari | unixpc) basic_machine=m68000-att ;; 3b*) basic_machine=we32k-att ;; a29khif) basic_machine=a29k-amd os=-udi ;; abacus) basic_machine=abacus-unknown ;; adobe68k) basic_machine=m68010-adobe os=-scout ;; alliant | fx80) basic_machine=fx80-alliant ;; altos | altos3068) basic_machine=m68k-altos ;; am29k) basic_machine=a29k-none os=-bsd ;; amd64) basic_machine=x86_64-pc ;; amd64-*) basic_machine=x86_64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; amdahl) basic_machine=580-amdahl os=-sysv ;; amiga | amiga-*) basic_machine=m68k-unknown ;; amigaos | amigados) basic_machine=m68k-unknown os=-amigaos ;; amigaunix | amix) basic_machine=m68k-unknown os=-sysv4 ;; apollo68) basic_machine=m68k-apollo os=-sysv ;; apollo68bsd) basic_machine=m68k-apollo os=-bsd ;; aros) basic_machine=i386-pc os=-aros ;; asmjs) basic_machine=asmjs-unknown ;; aux) basic_machine=m68k-apple os=-aux ;; balance) basic_machine=ns32k-sequent os=-dynix ;; blackfin) basic_machine=bfin-unknown os=-linux ;; blackfin-*) basic_machine=bfin-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; bluegene*) basic_machine=powerpc-ibm os=-cnk ;; c54x-*) basic_machine=tic54x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c55x-*) basic_machine=tic55x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c6x-*) basic_machine=tic6x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c90) basic_machine=c90-cray os=-unicos ;; cegcc) basic_machine=arm-unknown os=-cegcc ;; convex-c1) basic_machine=c1-convex os=-bsd ;; convex-c2) basic_machine=c2-convex os=-bsd ;; convex-c32) basic_machine=c32-convex os=-bsd ;; convex-c34) basic_machine=c34-convex os=-bsd ;; convex-c38) basic_machine=c38-convex os=-bsd ;; cray | j90) basic_machine=j90-cray os=-unicos ;; craynv) basic_machine=craynv-cray os=-unicosmp ;; cr16 | cr16-*) basic_machine=cr16-unknown os=-elf ;; crds | unos) basic_machine=m68k-crds ;; crisv32 | crisv32-* | etraxfs*) basic_machine=crisv32-axis ;; cris | cris-* | etrax*) basic_machine=cris-axis ;; crx) basic_machine=crx-unknown os=-elf ;; da30 | da30-*) basic_machine=m68k-da30 ;; decstation | decstation-3100 | pmax | pmax-* | pmin | dec3100 | decstatn) basic_machine=mips-dec ;; decsystem10* | dec10*) basic_machine=pdp10-dec os=-tops10 ;; decsystem20* | dec20*) basic_machine=pdp10-dec os=-tops20 ;; delta | 3300 | motorola-3300 | motorola-delta \ | 3300-motorola | delta-motorola) basic_machine=m68k-motorola ;; delta88) basic_machine=m88k-motorola os=-sysv3 ;; dicos) basic_machine=i686-pc os=-dicos ;; djgpp) basic_machine=i586-pc os=-msdosdjgpp ;; dpx20 | dpx20-*) basic_machine=rs6000-bull os=-bosx ;; dpx2* | dpx2*-bull) basic_machine=m68k-bull os=-sysv3 ;; ebmon29k) basic_machine=a29k-amd os=-ebmon ;; elxsi) basic_machine=elxsi-elxsi os=-bsd ;; encore | umax | mmax) basic_machine=ns32k-encore ;; es1800 | OSE68k | ose68k | ose | OSE) basic_machine=m68k-ericsson os=-ose ;; fx2800) basic_machine=i860-alliant ;; genix) basic_machine=ns32k-ns ;; gmicro) basic_machine=tron-gmicro os=-sysv ;; go32) basic_machine=i386-pc os=-go32 ;; h3050r* | hiux*) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; h8300hms) basic_machine=h8300-hitachi os=-hms ;; h8300xray) basic_machine=h8300-hitachi os=-xray ;; h8500hms) basic_machine=h8500-hitachi os=-hms ;; harris) basic_machine=m88k-harris os=-sysv3 ;; hp300-*) basic_machine=m68k-hp ;; hp300bsd) basic_machine=m68k-hp os=-bsd ;; hp300hpux) basic_machine=m68k-hp os=-hpux ;; hp3k9[0-9][0-9] | hp9[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k2[0-9][0-9] | hp9k31[0-9]) basic_machine=m68000-hp ;; hp9k3[2-9][0-9]) basic_machine=m68k-hp ;; hp9k6[0-9][0-9] | hp6[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k7[0-79][0-9] | hp7[0-79][0-9]) basic_machine=hppa1.1-hp ;; hp9k78[0-9] | hp78[0-9]) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[67]1 | hp8[67]1 | hp9k80[24] | hp80[24] | hp9k8[78]9 | hp8[78]9 | hp9k893 | hp893) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[0-9][13679] | hp8[0-9][13679]) basic_machine=hppa1.1-hp ;; hp9k8[0-9][0-9] | hp8[0-9][0-9]) basic_machine=hppa1.0-hp ;; hppa-next) os=-nextstep3 ;; hppaosf) basic_machine=hppa1.1-hp os=-osf ;; hppro) basic_machine=hppa1.1-hp os=-proelf ;; i370-ibm* | ibm*) basic_machine=i370-ibm ;; i*86v32) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv32 ;; i*86v4*) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv4 ;; i*86v) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv ;; i*86sol2) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-solaris2 ;; i386mach) basic_machine=i386-mach os=-mach ;; i386-vsta | vsta) basic_machine=i386-unknown os=-vsta ;; iris | iris4d) basic_machine=mips-sgi case $os in -irix*) ;; *) os=-irix4 ;; esac ;; isi68 | isi) basic_machine=m68k-isi os=-sysv ;; leon-*|leon[3-9]-*) basic_machine=sparc-`echo $basic_machine | sed 's/-.*//'` ;; m68knommu) basic_machine=m68k-unknown os=-linux ;; m68knommu-*) basic_machine=m68k-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; m88k-omron*) basic_machine=m88k-omron ;; magnum | m3230) basic_machine=mips-mips os=-sysv ;; merlin) basic_machine=ns32k-utek os=-sysv ;; microblaze*) basic_machine=microblaze-xilinx ;; mingw64) basic_machine=x86_64-pc os=-mingw64 ;; mingw32) basic_machine=i686-pc os=-mingw32 ;; mingw32ce) basic_machine=arm-unknown os=-mingw32ce ;; miniframe) basic_machine=m68000-convergent ;; *mint | -mint[0-9]* | *MiNT | *MiNT[0-9]*) basic_machine=m68k-atari os=-mint ;; mips3*-*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'` ;; mips3*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'`-unknown ;; monitor) basic_machine=m68k-rom68k os=-coff ;; morphos) basic_machine=powerpc-unknown os=-morphos ;; moxiebox) basic_machine=moxie-unknown os=-moxiebox ;; msdos) basic_machine=i386-pc os=-msdos ;; ms1-*) basic_machine=`echo $basic_machine | sed -e 's/ms1-/mt-/'` ;; msys) basic_machine=i686-pc os=-msys ;; mvs) basic_machine=i370-ibm os=-mvs ;; nacl) basic_machine=le32-unknown os=-nacl ;; ncr3000) basic_machine=i486-ncr os=-sysv4 ;; netbsd386) basic_machine=i386-unknown os=-netbsd ;; netwinder) basic_machine=armv4l-rebel os=-linux ;; news | news700 | news800 | news900) basic_machine=m68k-sony os=-newsos ;; news1000) basic_machine=m68030-sony os=-newsos ;; news-3600 | risc-news) basic_machine=mips-sony os=-newsos ;; necv70) basic_machine=v70-nec os=-sysv ;; next | m*-next ) basic_machine=m68k-next case $os in -nextstep* ) ;; -ns2*) os=-nextstep2 ;; *) os=-nextstep3 ;; esac ;; nh3000) basic_machine=m68k-harris os=-cxux ;; nh[45]000) basic_machine=m88k-harris os=-cxux ;; nindy960) basic_machine=i960-intel os=-nindy ;; mon960) basic_machine=i960-intel os=-mon960 ;; nonstopux) basic_machine=mips-compaq os=-nonstopux ;; np1) basic_machine=np1-gould ;; neo-tandem) basic_machine=neo-tandem ;; nse-tandem) basic_machine=nse-tandem ;; nsr-tandem) basic_machine=nsr-tandem ;; op50n-* | op60c-*) basic_machine=hppa1.1-oki os=-proelf ;; openrisc | openrisc-*) basic_machine=or32-unknown ;; os400) basic_machine=powerpc-ibm os=-os400 ;; OSE68000 | ose68000) basic_machine=m68000-ericsson os=-ose ;; os68k) basic_machine=m68k-none os=-os68k ;; pa-hitachi) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; paragon) basic_machine=i860-intel os=-osf ;; parisc) basic_machine=hppa-unknown os=-linux ;; parisc-*) basic_machine=hppa-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; pbd) basic_machine=sparc-tti ;; pbb) basic_machine=m68k-tti ;; pc532 | pc532-*) basic_machine=ns32k-pc532 ;; pc98) basic_machine=i386-pc ;; pc98-*) basic_machine=i386-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium | p5 | k5 | k6 | nexgen | viac3) basic_machine=i586-pc ;; pentiumpro | p6 | 6x86 | athlon | athlon_*) basic_machine=i686-pc ;; pentiumii | pentium2 | pentiumiii | pentium3) basic_machine=i686-pc ;; pentium4) basic_machine=i786-pc ;; pentium-* | p5-* | k5-* | k6-* | nexgen-* | viac3-*) basic_machine=i586-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumpro-* | p6-* | 6x86-* | athlon-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumii-* | pentium2-* | pentiumiii-* | pentium3-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium4-*) basic_machine=i786-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pn) basic_machine=pn-gould ;; power) basic_machine=power-ibm ;; ppc | ppcbe) basic_machine=powerpc-unknown ;; ppc-* | ppcbe-*) basic_machine=powerpc-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppcle | powerpclittle | ppc-le | powerpc-little) basic_machine=powerpcle-unknown ;; ppcle-* | powerpclittle-*) basic_machine=powerpcle-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64) basic_machine=powerpc64-unknown ;; ppc64-*) basic_machine=powerpc64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64le | powerpc64little | ppc64-le | powerpc64-little) basic_machine=powerpc64le-unknown ;; ppc64le-* | powerpc64little-*) basic_machine=powerpc64le-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ps2) basic_machine=i386-ibm ;; pw32) basic_machine=i586-unknown os=-pw32 ;; rdos | rdos64) basic_machine=x86_64-pc os=-rdos ;; rdos32) basic_machine=i386-pc os=-rdos ;; rom68k) basic_machine=m68k-rom68k os=-coff ;; rm[46]00) basic_machine=mips-siemens ;; rtpc | rtpc-*) basic_machine=romp-ibm ;; s390 | s390-*) basic_machine=s390-ibm ;; s390x | s390x-*) basic_machine=s390x-ibm ;; sa29200) basic_machine=a29k-amd os=-udi ;; sb1) basic_machine=mipsisa64sb1-unknown ;; sb1el) basic_machine=mipsisa64sb1el-unknown ;; sde) basic_machine=mipsisa32-sde os=-elf ;; sei) basic_machine=mips-sei os=-seiux ;; sequent) basic_machine=i386-sequent ;; sh) basic_machine=sh-hitachi os=-hms ;; sh5el) basic_machine=sh5le-unknown ;; sh64) basic_machine=sh64-unknown ;; sparclite-wrs | simso-wrs) basic_machine=sparclite-wrs os=-vxworks ;; sps7) basic_machine=m68k-bull os=-sysv2 ;; spur) basic_machine=spur-unknown ;; st2000) basic_machine=m68k-tandem ;; stratus) basic_machine=i860-stratus os=-sysv4 ;; strongarm-* | thumb-*) basic_machine=arm-`echo $basic_machine | sed 's/^[^-]*-//'` ;; sun2) basic_machine=m68000-sun ;; sun2os3) basic_machine=m68000-sun os=-sunos3 ;; sun2os4) basic_machine=m68000-sun os=-sunos4 ;; sun3os3) basic_machine=m68k-sun os=-sunos3 ;; sun3os4) basic_machine=m68k-sun os=-sunos4 ;; sun4os3) basic_machine=sparc-sun os=-sunos3 ;; sun4os4) basic_machine=sparc-sun os=-sunos4 ;; sun4sol2) basic_machine=sparc-sun os=-solaris2 ;; sun3 | sun3-*) basic_machine=m68k-sun ;; sun4) basic_machine=sparc-sun ;; sun386 | sun386i | roadrunner) basic_machine=i386-sun ;; sv1) basic_machine=sv1-cray os=-unicos ;; symmetry) basic_machine=i386-sequent os=-dynix ;; t3e) basic_machine=alphaev5-cray os=-unicos ;; t90) basic_machine=t90-cray os=-unicos ;; tile*) basic_machine=$basic_machine-unknown os=-linux-gnu ;; tx39) basic_machine=mipstx39-unknown ;; tx39el) basic_machine=mipstx39el-unknown ;; toad1) basic_machine=pdp10-xkl os=-tops20 ;; tower | tower-32) basic_machine=m68k-ncr ;; tpf) basic_machine=s390x-ibm os=-tpf ;; udi29k) basic_machine=a29k-amd os=-udi ;; ultra3) basic_machine=a29k-nyu os=-sym1 ;; v810 | necv810) basic_machine=v810-nec os=-none ;; vaxv) basic_machine=vax-dec os=-sysv ;; vms) basic_machine=vax-dec os=-vms ;; vpp*|vx|vx-*) basic_machine=f301-fujitsu ;; vxworks960) basic_machine=i960-wrs os=-vxworks ;; vxworks68) basic_machine=m68k-wrs os=-vxworks ;; vxworks29k) basic_machine=a29k-wrs os=-vxworks ;; w65*) basic_machine=w65-wdc os=-none ;; w89k-*) basic_machine=hppa1.1-winbond os=-proelf ;; xbox) basic_machine=i686-pc os=-mingw32 ;; xps | xps100) basic_machine=xps100-honeywell ;; xscale-* | xscalee[bl]-*) basic_machine=`echo $basic_machine | sed 's/^xscale/arm/'` ;; ymp) basic_machine=ymp-cray os=-unicos ;; z8k-*-coff) basic_machine=z8k-unknown os=-sim ;; z80-*-coff) basic_machine=z80-unknown os=-sim ;; none) basic_machine=none-none os=-none ;; # Here we handle the default manufacturer of certain CPU types. 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See the GNU # General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # Please report bugs or propose patches to gary@gnu.org. ## ------ ## ## Usage. ## ## ------ ## # Evaluate this file near the top of your script to gain access to # the functions and variables defined here: # # . `echo "$0" | ${SED-sed} 's|[^/]*$||'`/build-aux/funclib.sh # # If you need to override any of the default environment variable # settings, do that before evaluating this file. ## -------------------- ## ## Shell normalisation. ## ## -------------------- ## # Some shells need a little help to be as Bourne compatible as possible. # Before doing anything else, make sure all that help has been provided! DUALCASE=1; export DUALCASE # for MKS sh if test -n "${ZSH_VERSION+set}" && (emulate sh) >/dev/null 2>&1; then : emulate sh NULLCMD=: # Pre-4.2 versions of Zsh do word splitting on ${1+"$@"}, which # is contrary to our usage. Disable this feature. alias -g '${1+"$@"}'='"$@"' setopt NO_GLOB_SUBST else case `(set -o) 2>/dev/null` in *posix*) set -o posix ;; esac fi # NLS nuisances: We save the old values in case they are required later. _G_user_locale= _G_safe_locale= for _G_var in LANG LANGUAGE LC_ALL LC_CTYPE LC_COLLATE LC_MESSAGES do eval "if test set = \"\${$_G_var+set}\"; then save_$_G_var=\$$_G_var $_G_var=C export $_G_var _G_user_locale=\"$_G_var=\\\$save_\$_G_var; \$_G_user_locale\" _G_safe_locale=\"$_G_var=C; \$_G_safe_locale\" fi" done # CDPATH. (unset CDPATH) >/dev/null 2>&1 && unset CDPATH # Make sure IFS has a sensible default sp=' ' nl=' ' IFS="$sp $nl" # There are apparently some retarded systems that use ';' as a PATH separator! if test "${PATH_SEPARATOR+set}" != set; then PATH_SEPARATOR=: (PATH='/bin;/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 && { (PATH='/bin:/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 || PATH_SEPARATOR=';' } fi ## ------------------------- ## ## Locate command utilities. ## ## ------------------------- ## # func_executable_p FILE # ---------------------- # Check that FILE is an executable regular file. func_executable_p () { test -f "$1" && test -x "$1" } # func_path_progs PROGS_LIST CHECK_FUNC [PATH] # -------------------------------------------- # Search for either a program that responds to --version with output # containing "GNU", or else returned by CHECK_FUNC otherwise, by # trying all the directories in PATH with each of the elements of # PROGS_LIST. # # CHECK_FUNC should accept the path to a candidate program, and # set $func_check_prog_result if it truncates its output less than # $_G_path_prog_max characters. func_path_progs () { _G_progs_list=$1 _G_check_func=$2 _G_PATH=${3-"$PATH"} _G_path_prog_max=0 _G_path_prog_found=false _G_save_IFS=$IFS; IFS=${PATH_SEPARATOR-:} for _G_dir in $_G_PATH; do IFS=$_G_save_IFS test -z "$_G_dir" && _G_dir=. for _G_prog_name in $_G_progs_list; do for _exeext in '' .EXE; do _G_path_prog=$_G_dir/$_G_prog_name$_exeext func_executable_p "$_G_path_prog" || continue case `"$_G_path_prog" --version 2>&1` in *GNU*) func_path_progs_result=$_G_path_prog _G_path_prog_found=: ;; *) $_G_check_func $_G_path_prog func_path_progs_result=$func_check_prog_result ;; esac $_G_path_prog_found && break 3 done done done IFS=$_G_save_IFS test -z "$func_path_progs_result" && { echo "no acceptable sed could be found in \$PATH" >&2 exit 1 } } # We want to be able to use the functions in this file before configure # has figured out where the best binaries are kept, which means we have # to search for them ourselves - except when the results are already set # where we skip the searches. # Unless the user overrides by setting SED, search the path for either GNU # sed, or the sed that truncates its output the least. test -z "$SED" && { _G_sed_script=s/aaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaa/bbbbbbbbbbbbbbbbbbbbbbbbbbbbbbbbb/ for _G_i in 1 2 3 4 5 6 7; do _G_sed_script=$_G_sed_script$nl$_G_sed_script done echo "$_G_sed_script" 2>/dev/null | sed 99q >conftest.sed _G_sed_script= func_check_prog_sed () { _G_path_prog=$1 _G_count=0 printf 0123456789 >conftest.in while : do cat conftest.in conftest.in >conftest.tmp mv conftest.tmp conftest.in cp conftest.in conftest.nl echo '' >> conftest.nl "$_G_path_prog" -f conftest.sed conftest.out 2>/dev/null || break diff conftest.out conftest.nl >/dev/null 2>&1 || break _G_count=`expr $_G_count + 1` if test "$_G_count" -gt "$_G_path_prog_max"; then # Best one so far, save it but keep looking for a better one func_check_prog_result=$_G_path_prog _G_path_prog_max=$_G_count fi # 10*(2^10) chars as input seems more than enough test 10 -lt "$_G_count" && break done rm -f conftest.in conftest.tmp conftest.nl conftest.out } func_path_progs "sed gsed" func_check_prog_sed $PATH:/usr/xpg4/bin rm -f conftest.sed SED=$func_path_progs_result } # Unless the user overrides by setting GREP, search the path for either GNU # grep, or the grep that truncates its output the least. test -z "$GREP" && { func_check_prog_grep () { _G_path_prog=$1 _G_count=0 _G_path_prog_max=0 printf 0123456789 >conftest.in while : do cat conftest.in conftest.in >conftest.tmp mv conftest.tmp conftest.in cp conftest.in conftest.nl echo 'GREP' >> conftest.nl "$_G_path_prog" -e 'GREP$' -e '-(cannot match)-' conftest.out 2>/dev/null || break diff conftest.out conftest.nl >/dev/null 2>&1 || break _G_count=`expr $_G_count + 1` if test "$_G_count" -gt "$_G_path_prog_max"; then # Best one so far, save it but keep looking for a better one func_check_prog_result=$_G_path_prog _G_path_prog_max=$_G_count fi # 10*(2^10) chars as input seems more than enough test 10 -lt "$_G_count" && break done rm -f conftest.in conftest.tmp conftest.nl conftest.out } func_path_progs "grep ggrep" func_check_prog_grep $PATH:/usr/xpg4/bin GREP=$func_path_progs_result } ## ------------------------------- ## ## User overridable command paths. ## ## ------------------------------- ## # All uppercase variable names are used for environment variables. These # variables can be overridden by the user before calling a script that # uses them if a suitable command of that name is not already available # in the command search PATH. : ${CP="cp -f"} : ${ECHO="printf %s\n"} : ${EGREP="$GREP -E"} : ${FGREP="$GREP -F"} : ${LN_S="ln -s"} : ${MAKE="make"} : ${MKDIR="mkdir"} : ${MV="mv -f"} : ${RM="rm -f"} : ${SHELL="${CONFIG_SHELL-/bin/sh}"} ## -------------------- ## ## Useful sed snippets. ## ## -------------------- ## sed_dirname='s|/[^/]*$||' sed_basename='s|^.*/||' # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. sed_quote_subst='s|\([`"$\\]\)|\\\1|g' # Same as above, but do not quote variable references. sed_double_quote_subst='s/\(["`\\]\)/\\\1/g' # Sed substitution that turns a string into a regex matching for the # string literally. sed_make_literal_regex='s|[].[^$\\*\/]|\\&|g' # Sed substitution that converts a w32 file name or path # that contains forward slashes, into one that contains # (escaped) backslashes. A very naive implementation. sed_naive_backslashify='s|\\\\*|\\|g;s|/|\\|g;s|\\|\\\\|g' # Re-'\' parameter expansions in output of sed_double_quote_subst that # were '\'-ed in input to the same. If an odd number of '\' preceded a # '$' in input to sed_double_quote_subst, that '$' was protected from # expansion. Since each input '\' is now two '\'s, look for any number # of runs of four '\'s followed by two '\'s and then a '$'. '\' that '$'. _G_bs='\\' _G_bs2='\\\\' _G_bs4='\\\\\\\\' _G_dollar='\$' sed_double_backslash="\ s/$_G_bs4/&\\ /g s/^$_G_bs2$_G_dollar/$_G_bs&/ s/\\([^$_G_bs]\\)$_G_bs2$_G_dollar/\\1$_G_bs2$_G_bs$_G_dollar/g s/\n//g" ## ----------------- ## ## Global variables. ## ## ----------------- ## # Except for the global variables explicitly listed below, the following # functions in the '^func_' namespace, and the '^require_' namespace # variables initialised in the 'Resource management' section, sourcing # this file will not pollute your global namespace with anything # else. There's no portable way to scope variables in Bourne shell # though, so actually running these functions will sometimes place # results into a variable named after the function, and often use # temporary variables in the '^_G_' namespace. If you are careful to # avoid using those namespaces casually in your sourcing script, things # should continue to work as you expect. And, of course, you can freely # overwrite any of the functions or variables defined here before # calling anything to customize them. EXIT_SUCCESS=0 EXIT_FAILURE=1 EXIT_MISMATCH=63 # $? = 63 is used to indicate version mismatch to missing. EXIT_SKIP=77 # $? = 77 is used to indicate a skipped test to automake. # Allow overriding, eg assuming that you follow the convention of # putting '$debug_cmd' at the start of all your functions, you can get # bash to show function call trace with: # # debug_cmd='eval echo "${FUNCNAME[0]} $*" >&2' bash your-script-name debug_cmd=${debug_cmd-":"} exit_cmd=: # By convention, finish your script with: # # exit $exit_status # # so that you can set exit_status to non-zero if you want to indicate # something went wrong during execution without actually bailing out at # the point of failure. exit_status=$EXIT_SUCCESS # Work around backward compatibility issue on IRIX 6.5. On IRIX 6.4+, sh # is ksh but when the shell is invoked as "sh" and the current value of # the _XPG environment variable is not equal to 1 (one), the special # positional parameter $0, within a function call, is the name of the # function. progpath=$0 # The name of this program. progname=`$ECHO "$progpath" |$SED "$sed_basename"` # Make sure we have an absolute progpath for reexecution: case $progpath in [\\/]*|[A-Za-z]:\\*) ;; *[\\/]*) progdir=`$ECHO "$progpath" |$SED "$sed_dirname"` progdir=`cd "$progdir" && pwd` progpath=$progdir/$progname ;; *) _G_IFS=$IFS IFS=${PATH_SEPARATOR-:} for progdir in $PATH; do IFS=$_G_IFS test -x "$progdir/$progname" && break done IFS=$_G_IFS test -n "$progdir" || progdir=`pwd` progpath=$progdir/$progname ;; esac ## ----------------- ## ## Standard options. ## ## ----------------- ## # The following options affect the operation of the functions defined # below, and should be set appropriately depending on run-time para- # meters passed on the command line. opt_dry_run=false opt_quiet=false opt_verbose=false # Categories 'all' and 'none' are always available. Append any others # you will pass as the first argument to func_warning from your own # code. warning_categories= # By default, display warnings according to 'opt_warning_types'. Set # 'warning_func' to ':' to elide all warnings, or func_fatal_error to # treat the next displayed warning as a fatal error. warning_func=func_warn_and_continue # Set to 'all' to display all warnings, 'none' to suppress all # warnings, or a space delimited list of some subset of # 'warning_categories' to display only the listed warnings. opt_warning_types=all ## -------------------- ## ## Resource management. ## ## -------------------- ## # This section contains definitions for functions that each ensure a # particular resource (a file, or a non-empty configuration variable for # example) is available, and if appropriate to extract default values # from pertinent package files. Call them using their associated # 'require_*' variable to ensure that they are executed, at most, once. # # It's entirely deliberate that calling these functions can set # variables that don't obey the namespace limitations obeyed by the rest # of this file, in order that that they be as useful as possible to # callers. # require_term_colors # ------------------- # Allow display of bold text on terminals that support it. require_term_colors=func_require_term_colors func_require_term_colors () { $debug_cmd test -t 1 && { # COLORTERM and USE_ANSI_COLORS environment variables take # precedence, because most terminfo databases neglect to describe # whether color sequences are supported. test -n "${COLORTERM+set}" && : ${USE_ANSI_COLORS="1"} if test 1 = "$USE_ANSI_COLORS"; then # Standard ANSI escape sequences tc_reset='' tc_bold=''; tc_standout='' tc_red=''; tc_green='' tc_blue=''; tc_cyan='' else # Otherwise trust the terminfo database after all. test -n "`tput sgr0 2>/dev/null`" && { tc_reset=`tput sgr0` test -n "`tput bold 2>/dev/null`" && tc_bold=`tput bold` tc_standout=$tc_bold test -n "`tput smso 2>/dev/null`" && tc_standout=`tput smso` test -n "`tput setaf 1 2>/dev/null`" && tc_red=`tput setaf 1` test -n "`tput setaf 2 2>/dev/null`" && tc_green=`tput setaf 2` test -n "`tput setaf 4 2>/dev/null`" && tc_blue=`tput setaf 4` test -n "`tput setaf 5 2>/dev/null`" && tc_cyan=`tput setaf 5` } fi } require_term_colors=: } ## ----------------- ## ## Function library. ## ## ----------------- ## # This section contains a variety of useful functions to call in your # scripts. Take note of the portable wrappers for features provided by # some modern shells, which will fall back to slower equivalents on # less featureful shells. # func_append VAR VALUE # --------------------- # Append VALUE onto the existing contents of VAR. # We should try to minimise forks, especially on Windows where they are # unreasonably slow, so skip the feature probes when bash or zsh are # being used: if test set = "${BASH_VERSION+set}${ZSH_VERSION+set}"; then : ${_G_HAVE_ARITH_OP="yes"} : ${_G_HAVE_XSI_OPS="yes"} # The += operator was introduced in bash 3.1 case $BASH_VERSION in [12].* | 3.0 | 3.0*) ;; *) : ${_G_HAVE_PLUSEQ_OP="yes"} ;; esac fi # _G_HAVE_PLUSEQ_OP # Can be empty, in which case the shell is probed, "yes" if += is # useable or anything else if it does not work. test -z "$_G_HAVE_PLUSEQ_OP" \ && (eval 'x=a; x+=" b"; test "a b" = "$x"') 2>/dev/null \ && _G_HAVE_PLUSEQ_OP=yes if test yes = "$_G_HAVE_PLUSEQ_OP" then # This is an XSI compatible shell, allowing a faster implementation... eval 'func_append () { $debug_cmd eval "$1+=\$2" }' else # ...otherwise fall back to using expr, which is often a shell builtin. func_append () { $debug_cmd eval "$1=\$$1\$2" } fi # func_append_quoted VAR VALUE # ---------------------------- # Quote VALUE and append to the end of shell variable VAR, separated # by a space. if test yes = "$_G_HAVE_PLUSEQ_OP"; then eval 'func_append_quoted () { $debug_cmd func_quote_for_eval "$2" eval "$1+=\\ \$func_quote_for_eval_result" }' else func_append_quoted () { $debug_cmd func_quote_for_eval "$2" eval "$1=\$$1\\ \$func_quote_for_eval_result" } fi # func_append_uniq VAR VALUE # -------------------------- # Append unique VALUE onto the existing contents of VAR, assuming # entries are delimited by the first character of VALUE. For example: # # func_append_uniq options " --another-option option-argument" # # will only append to $options if " --another-option option-argument " # is not already present somewhere in $options already (note spaces at # each end implied by leading space in second argument). func_append_uniq () { $debug_cmd eval _G_current_value='`$ECHO $'$1'`' _G_delim=`expr "$2" : '\(.\)'` case $_G_delim$_G_current_value$_G_delim in *"$2$_G_delim"*) ;; *) func_append "$@" ;; esac } # func_arith TERM... # ------------------ # Set func_arith_result to the result of evaluating TERMs. test -z "$_G_HAVE_ARITH_OP" \ && (eval 'test 2 = $(( 1 + 1 ))') 2>/dev/null \ && _G_HAVE_ARITH_OP=yes if test yes = "$_G_HAVE_ARITH_OP"; then eval 'func_arith () { $debug_cmd func_arith_result=$(( $* )) }' else func_arith () { $debug_cmd func_arith_result=`expr "$@"` } fi # func_basename FILE # ------------------ # Set func_basename_result to FILE with everything up to and including # the last / stripped. if test yes = "$_G_HAVE_XSI_OPS"; then # If this shell supports suffix pattern removal, then use it to avoid # forking. Hide the definitions single quotes in case the shell chokes # on unsupported syntax... _b='func_basename_result=${1##*/}' _d='case $1 in */*) func_dirname_result=${1%/*}$2 ;; * ) func_dirname_result=$3 ;; esac' else # ...otherwise fall back to using sed. _b='func_basename_result=`$ECHO "$1" |$SED "$sed_basename"`' _d='func_dirname_result=`$ECHO "$1" |$SED "$sed_dirname"` if test "X$func_dirname_result" = "X$1"; then func_dirname_result=$3 else func_append func_dirname_result "$2" fi' fi eval 'func_basename () { $debug_cmd '"$_b"' }' # func_dirname FILE APPEND NONDIR_REPLACEMENT # ------------------------------------------- # Compute the dirname of FILE. If nonempty, add APPEND to the result, # otherwise set result to NONDIR_REPLACEMENT. eval 'func_dirname () { $debug_cmd '"$_d"' }' # func_dirname_and_basename FILE APPEND NONDIR_REPLACEMENT # -------------------------------------------------------- # Perform func_basename and func_dirname in a single function # call: # dirname: Compute the dirname of FILE. If nonempty, # add APPEND to the result, otherwise set result # to NONDIR_REPLACEMENT. # value returned in "$func_dirname_result" # basename: Compute filename of FILE. # value retuned in "$func_basename_result" # For efficiency, we do not delegate to the functions above but instead # duplicate the functionality here. eval 'func_dirname_and_basename () { $debug_cmd '"$_b"' '"$_d"' }' # func_echo ARG... # ---------------- # Echo program name prefixed message. func_echo () { $debug_cmd _G_message=$* func_echo_IFS=$IFS IFS=$nl for _G_line in $_G_message; do IFS=$func_echo_IFS $ECHO "$progname: $_G_line" done IFS=$func_echo_IFS } # func_echo_all ARG... # -------------------- # Invoke $ECHO with all args, space-separated. func_echo_all () { $ECHO "$*" } # func_echo_infix_1 INFIX ARG... # ------------------------------ # Echo program name, followed by INFIX on the first line, with any # additional lines not showing INFIX. func_echo_infix_1 () { $debug_cmd $require_term_colors _G_infix=$1; shift _G_indent=$_G_infix _G_prefix="$progname: $_G_infix: " _G_message=$* # Strip color escape sequences before counting printable length for _G_tc in "$tc_reset" "$tc_bold" "$tc_standout" "$tc_red" "$tc_green" "$tc_blue" "$tc_cyan" do test -n "$_G_tc" && { _G_esc_tc=`$ECHO "$_G_tc" | $SED "$sed_make_literal_regex"` _G_indent=`$ECHO "$_G_indent" | $SED "s|$_G_esc_tc||g"` } done _G_indent="$progname: "`echo "$_G_indent" | $SED 's|.| |g'`" " ## exclude from sc_prohibit_nested_quotes func_echo_infix_1_IFS=$IFS IFS=$nl for _G_line in $_G_message; do IFS=$func_echo_infix_1_IFS $ECHO "$_G_prefix$tc_bold$_G_line$tc_reset" >&2 _G_prefix=$_G_indent done IFS=$func_echo_infix_1_IFS } # func_error ARG... # ----------------- # Echo program name prefixed message to standard error. func_error () { $debug_cmd $require_term_colors func_echo_infix_1 " $tc_standout${tc_red}error$tc_reset" "$*" >&2 } # func_fatal_error ARG... # ----------------------- # Echo program name prefixed message to standard error, and exit. func_fatal_error () { $debug_cmd func_error "$*" exit $EXIT_FAILURE } # func_grep EXPRESSION FILENAME # ----------------------------- # Check whether EXPRESSION matches any line of FILENAME, without output. func_grep () { $debug_cmd $GREP "$1" "$2" >/dev/null 2>&1 } # func_len STRING # --------------- # Set func_len_result to the length of STRING. STRING may not # start with a hyphen. test -z "$_G_HAVE_XSI_OPS" \ && (eval 'x=a/b/c; test 5aa/bb/cc = "${#x}${x%%/*}${x%/*}${x#*/}${x##*/}"') 2>/dev/null \ && _G_HAVE_XSI_OPS=yes if test yes = "$_G_HAVE_XSI_OPS"; then eval 'func_len () { $debug_cmd func_len_result=${#1} }' else func_len () { $debug_cmd func_len_result=`expr "$1" : ".*" 2>/dev/null || echo $max_cmd_len` } fi # func_mkdir_p DIRECTORY-PATH # --------------------------- # Make sure the entire path to DIRECTORY-PATH is available. func_mkdir_p () { $debug_cmd _G_directory_path=$1 _G_dir_list= if test -n "$_G_directory_path" && test : != "$opt_dry_run"; then # Protect directory names starting with '-' case $_G_directory_path in -*) _G_directory_path=./$_G_directory_path ;; esac # While some portion of DIR does not yet exist... while test ! -d "$_G_directory_path"; do # ...make a list in topmost first order. Use a colon delimited # list incase some portion of path contains whitespace. _G_dir_list=$_G_directory_path:$_G_dir_list # If the last portion added has no slash in it, the list is done case $_G_directory_path in */*) ;; *) break ;; esac # ...otherwise throw away the child directory and loop _G_directory_path=`$ECHO "$_G_directory_path" | $SED -e "$sed_dirname"` done _G_dir_list=`$ECHO "$_G_dir_list" | $SED 's|:*$||'` func_mkdir_p_IFS=$IFS; IFS=: for _G_dir in $_G_dir_list; do IFS=$func_mkdir_p_IFS # mkdir can fail with a 'File exist' error if two processes # try to create one of the directories concurrently. Don't # stop in that case! $MKDIR "$_G_dir" 2>/dev/null || : done IFS=$func_mkdir_p_IFS # Bail out if we (or some other process) failed to create a directory. test -d "$_G_directory_path" || \ func_fatal_error "Failed to create '$1'" fi } # func_mktempdir [BASENAME] # ------------------------- # Make a temporary directory that won't clash with other running # libtool processes, and avoids race conditions if possible. If # given, BASENAME is the basename for that directory. func_mktempdir () { $debug_cmd _G_template=${TMPDIR-/tmp}/${1-$progname} if test : = "$opt_dry_run"; then # Return a directory name, but don't create it in dry-run mode _G_tmpdir=$_G_template-$$ else # If mktemp works, use that first and foremost _G_tmpdir=`mktemp -d "$_G_template-XXXXXXXX" 2>/dev/null` if test ! -d "$_G_tmpdir"; then # Failing that, at least try and use $RANDOM to avoid a race _G_tmpdir=$_G_template-${RANDOM-0}$$ func_mktempdir_umask=`umask` umask 0077 $MKDIR "$_G_tmpdir" umask $func_mktempdir_umask fi # If we're not in dry-run mode, bomb out on failure test -d "$_G_tmpdir" || \ func_fatal_error "cannot create temporary directory '$_G_tmpdir'" fi $ECHO "$_G_tmpdir" } # func_normal_abspath PATH # ------------------------ # Remove doubled-up and trailing slashes, "." path components, # and cancel out any ".." path components in PATH after making # it an absolute path. func_normal_abspath () { $debug_cmd # These SED scripts presuppose an absolute path with a trailing slash. _G_pathcar='s|^/\([^/]*\).*$|\1|' _G_pathcdr='s|^/[^/]*||' _G_removedotparts=':dotsl s|/\./|/|g t dotsl s|/\.$|/|' _G_collapseslashes='s|/\{1,\}|/|g' _G_finalslash='s|/*$|/|' # Start from root dir and reassemble the path. func_normal_abspath_result= func_normal_abspath_tpath=$1 func_normal_abspath_altnamespace= case $func_normal_abspath_tpath in "") # Empty path, that just means $cwd. func_stripname '' '/' "`pwd`" func_normal_abspath_result=$func_stripname_result return ;; # The next three entries are used to spot a run of precisely # two leading slashes without using negated character classes; # we take advantage of case's first-match behaviour. ///*) # Unusual form of absolute path, do nothing. ;; //*) # Not necessarily an ordinary path; POSIX reserves leading '//' # and for example Cygwin uses it to access remote file shares # over CIFS/SMB, so we conserve a leading double slash if found. func_normal_abspath_altnamespace=/ ;; /*) # Absolute path, do nothing. ;; *) # Relative path, prepend $cwd. func_normal_abspath_tpath=`pwd`/$func_normal_abspath_tpath ;; esac # Cancel out all the simple stuff to save iterations. We also want # the path to end with a slash for ease of parsing, so make sure # there is one (and only one) here. func_normal_abspath_tpath=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$_G_removedotparts" -e "$_G_collapseslashes" -e "$_G_finalslash"` while :; do # Processed it all yet? if test / = "$func_normal_abspath_tpath"; then # If we ascended to the root using ".." the result may be empty now. if test -z "$func_normal_abspath_result"; then func_normal_abspath_result=/ fi break fi func_normal_abspath_tcomponent=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$_G_pathcar"` func_normal_abspath_tpath=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$_G_pathcdr"` # Figure out what to do with it case $func_normal_abspath_tcomponent in "") # Trailing empty path component, ignore it. ;; ..) # Parent dir; strip last assembled component from result. func_dirname "$func_normal_abspath_result" func_normal_abspath_result=$func_dirname_result ;; *) # Actual path component, append it. func_append func_normal_abspath_result "/$func_normal_abspath_tcomponent" ;; esac done # Restore leading double-slash if one was found on entry. func_normal_abspath_result=$func_normal_abspath_altnamespace$func_normal_abspath_result } # func_notquiet ARG... # -------------------- # Echo program name prefixed message only when not in quiet mode. func_notquiet () { $debug_cmd $opt_quiet || func_echo ${1+"$@"} # A bug in bash halts the script if the last line of a function # fails when set -e is in force, so we need another command to # work around that: : } # func_relative_path SRCDIR DSTDIR # -------------------------------- # Set func_relative_path_result to the relative path from SRCDIR to DSTDIR. func_relative_path () { $debug_cmd func_relative_path_result= func_normal_abspath "$1" func_relative_path_tlibdir=$func_normal_abspath_result func_normal_abspath "$2" func_relative_path_tbindir=$func_normal_abspath_result # Ascend the tree starting from libdir while :; do # check if we have found a prefix of bindir case $func_relative_path_tbindir in $func_relative_path_tlibdir) # found an exact match func_relative_path_tcancelled= break ;; $func_relative_path_tlibdir*) # found a matching prefix func_stripname "$func_relative_path_tlibdir" '' "$func_relative_path_tbindir" func_relative_path_tcancelled=$func_stripname_result if test -z "$func_relative_path_result"; then func_relative_path_result=. fi break ;; *) func_dirname $func_relative_path_tlibdir func_relative_path_tlibdir=$func_dirname_result if test -z "$func_relative_path_tlibdir"; then # Have to descend all the way to the root! func_relative_path_result=../$func_relative_path_result func_relative_path_tcancelled=$func_relative_path_tbindir break fi func_relative_path_result=../$func_relative_path_result ;; esac done # Now calculate path; take care to avoid doubling-up slashes. func_stripname '' '/' "$func_relative_path_result" func_relative_path_result=$func_stripname_result func_stripname '/' '/' "$func_relative_path_tcancelled" if test -n "$func_stripname_result"; then func_append func_relative_path_result "/$func_stripname_result" fi # Normalisation. If bindir is libdir, return '.' else relative path. if test -n "$func_relative_path_result"; then func_stripname './' '' "$func_relative_path_result" func_relative_path_result=$func_stripname_result fi test -n "$func_relative_path_result" || func_relative_path_result=. : } # func_quote_for_eval ARG... # -------------------------- # Aesthetically quote ARGs to be evaled later. # This function returns two values: # i) func_quote_for_eval_result # double-quoted, suitable for a subsequent eval # ii) func_quote_for_eval_unquoted_result # has all characters that are still active within double # quotes backslashified. func_quote_for_eval () { $debug_cmd func_quote_for_eval_unquoted_result= func_quote_for_eval_result= while test 0 -lt $#; do case $1 in *[\\\`\"\$]*) _G_unquoted_arg=`printf '%s\n' "$1" |$SED "$sed_quote_subst"` ;; *) _G_unquoted_arg=$1 ;; esac if test -n "$func_quote_for_eval_unquoted_result"; then func_append func_quote_for_eval_unquoted_result " $_G_unquoted_arg" else func_append func_quote_for_eval_unquoted_result "$_G_unquoted_arg" fi case $_G_unquoted_arg in # Double-quote args containing shell metacharacters to delay # word splitting, command substitution and variable expansion # for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") _G_quoted_arg=\"$_G_unquoted_arg\" ;; *) _G_quoted_arg=$_G_unquoted_arg ;; esac if test -n "$func_quote_for_eval_result"; then func_append func_quote_for_eval_result " $_G_quoted_arg" else func_append func_quote_for_eval_result "$_G_quoted_arg" fi shift done } # func_quote_for_expand ARG # ------------------------- # Aesthetically quote ARG to be evaled later; same as above, # but do not quote variable references. func_quote_for_expand () { $debug_cmd case $1 in *[\\\`\"]*) _G_arg=`$ECHO "$1" | $SED \ -e "$sed_double_quote_subst" -e "$sed_double_backslash"` ;; *) _G_arg=$1 ;; esac case $_G_arg in # Double-quote args containing shell metacharacters to delay # word splitting and command substitution for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") _G_arg=\"$_G_arg\" ;; esac func_quote_for_expand_result=$_G_arg } # func_stripname PREFIX SUFFIX NAME # --------------------------------- # strip PREFIX and SUFFIX from NAME, and store in func_stripname_result. # PREFIX and SUFFIX must not contain globbing or regex special # characters, hashes, percent signs, but SUFFIX may contain a leading # dot (in which case that matches only a dot). if test yes = "$_G_HAVE_XSI_OPS"; then eval 'func_stripname () { $debug_cmd # pdksh 5.2.14 does not do ${X%$Y} correctly if both X and Y are # positional parameters, so assign one to ordinary variable first. func_stripname_result=$3 func_stripname_result=${func_stripname_result#"$1"} func_stripname_result=${func_stripname_result%"$2"} }' else func_stripname () { $debug_cmd case $2 in .*) func_stripname_result=`$ECHO "$3" | $SED -e "s%^$1%%" -e "s%\\\\$2\$%%"`;; *) func_stripname_result=`$ECHO "$3" | $SED -e "s%^$1%%" -e "s%$2\$%%"`;; esac } fi # func_show_eval CMD [FAIL_EXP] # ----------------------------- # Unless opt_quiet is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. func_show_eval () { $debug_cmd _G_cmd=$1 _G_fail_exp=${2-':'} func_quote_for_expand "$_G_cmd" eval "func_notquiet $func_quote_for_expand_result" $opt_dry_run || { eval "$_G_cmd" _G_status=$? if test 0 -ne "$_G_status"; then eval "(exit $_G_status); $_G_fail_exp" fi } } # func_show_eval_locale CMD [FAIL_EXP] # ------------------------------------ # Unless opt_quiet is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. Use the saved locale for evaluation. func_show_eval_locale () { $debug_cmd _G_cmd=$1 _G_fail_exp=${2-':'} $opt_quiet || { func_quote_for_expand "$_G_cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || { eval "$_G_user_locale $_G_cmd" _G_status=$? eval "$_G_safe_locale" if test 0 -ne "$_G_status"; then eval "(exit $_G_status); $_G_fail_exp" fi } } # func_tr_sh # ---------- # Turn $1 into a string suitable for a shell variable name. # Result is stored in $func_tr_sh_result. All characters # not in the set a-zA-Z0-9_ are replaced with '_'. Further, # if $1 begins with a digit, a '_' is prepended as well. func_tr_sh () { $debug_cmd case $1 in [0-9]* | *[!a-zA-Z0-9_]*) func_tr_sh_result=`$ECHO "$1" | $SED -e 's/^\([0-9]\)/_\1/' -e 's/[^a-zA-Z0-9_]/_/g'` ;; * ) func_tr_sh_result=$1 ;; esac } # func_verbose ARG... # ------------------- # Echo program name prefixed message in verbose mode only. func_verbose () { $debug_cmd $opt_verbose && func_echo "$*" : } # func_warn_and_continue ARG... # ----------------------------- # Echo program name prefixed warning message to standard error. func_warn_and_continue () { $debug_cmd $require_term_colors func_echo_infix_1 "${tc_red}warning$tc_reset" "$*" >&2 } # func_warning CATEGORY ARG... # ---------------------------- # Echo program name prefixed warning message to standard error. Warning # messages can be filtered according to CATEGORY, where this function # elides messages where CATEGORY is not listed in the global variable # 'opt_warning_types'. func_warning () { $debug_cmd # CATEGORY must be in the warning_categories list! case " $warning_categories " in *" $1 "*) ;; *) func_internal_error "invalid warning category '$1'" ;; esac _G_category=$1 shift case " $opt_warning_types " in *" $_G_category "*) $warning_func ${1+"$@"} ;; esac } # func_sort_ver VER1 VER2 # ----------------------- # 'sort -V' is not generally available. # Note this deviates from the version comparison in automake # in that it treats 1.5 < 1.5.0, and treats 1.4.4a < 1.4-p3a # but this should suffice as we won't be specifying old # version formats or redundant trailing .0 in bootstrap.conf. # If we did want full compatibility then we should probably # use m4_version_compare from autoconf. func_sort_ver () { $debug_cmd printf '%s\n%s\n' "$1" "$2" \ | sort -t. -k 1,1n -k 2,2n -k 3,3n -k 4,4n -k 5,5n -k 6,6n -k 7,7n -k 8,8n -k 9,9n } # func_lt_ver PREV CURR # --------------------- # Return true if PREV and CURR are in the correct order according to # func_sort_ver, otherwise false. Use it like this: # # func_lt_ver "$prev_ver" "$proposed_ver" || func_fatal_error "..." func_lt_ver () { $debug_cmd test "x$1" = x`func_sort_ver "$1" "$2" | $SED 1q` } # Local variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'before-save-hook 'time-stamp) # time-stamp-pattern: "10/scriptversion=%:y-%02m-%02d.%02H; # UTC" # time-stamp-time-zone: "UTC" # End: #! /bin/sh # Set a version string for this script. scriptversion=2014-01-07.03; # UTC # A portable, pluggable option parser for Bourne shell. # Written by Gary V. Vaughan, 2010 # Copyright (C) 2010-2015 Free Software Foundation, Inc. # This is free software; see the source for copying conditions. There is NO # warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. # This program is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # Please report bugs or propose patches to gary@gnu.org. ## ------ ## ## Usage. ## ## ------ ## # This file is a library for parsing options in your shell scripts along # with assorted other useful supporting features that you can make use # of too. # # For the simplest scripts you might need only: # # #!/bin/sh # . relative/path/to/funclib.sh # . relative/path/to/options-parser # scriptversion=1.0 # func_options ${1+"$@"} # eval set dummy "$func_options_result"; shift # ...rest of your script... # # In order for the '--version' option to work, you will need to have a # suitably formatted comment like the one at the top of this file # starting with '# Written by ' and ending with '# warranty; '. # # For '-h' and '--help' to work, you will also need a one line # description of your script's purpose in a comment directly above the # '# Written by ' line, like the one at the top of this file. # # The default options also support '--debug', which will turn on shell # execution tracing (see the comment above debug_cmd below for another # use), and '--verbose' and the func_verbose function to allow your script # to display verbose messages only when your user has specified # '--verbose'. # # After sourcing this file, you can plug processing for additional # options by amending the variables from the 'Configuration' section # below, and following the instructions in the 'Option parsing' # section further down. ## -------------- ## ## Configuration. ## ## -------------- ## # You should override these variables in your script after sourcing this # file so that they reflect the customisations you have added to the # option parser. # The usage line for option parsing errors and the start of '-h' and # '--help' output messages. You can embed shell variables for delayed # expansion at the time the message is displayed, but you will need to # quote other shell meta-characters carefully to prevent them being # expanded when the contents are evaled. usage='$progpath [OPTION]...' # Short help message in response to '-h' and '--help'. Add to this or # override it after sourcing this library to reflect the full set of # options your script accepts. usage_message="\ --debug enable verbose shell tracing -W, --warnings=CATEGORY report the warnings falling in CATEGORY [all] -v, --verbose verbosely report processing --version print version information and exit -h, --help print short or long help message and exit " # Additional text appended to 'usage_message' in response to '--help'. long_help_message=" Warning categories include: 'all' show all warnings 'none' turn off all the warnings 'error' warnings are treated as fatal errors" # Help message printed before fatal option parsing errors. fatal_help="Try '\$progname --help' for more information." ## ------------------------- ## ## Hook function management. ## ## ------------------------- ## # This section contains functions for adding, removing, and running hooks # to the main code. A hook is just a named list of of function, that can # be run in order later on. # func_hookable FUNC_NAME # ----------------------- # Declare that FUNC_NAME will run hooks added with # 'func_add_hook FUNC_NAME ...'. func_hookable () { $debug_cmd func_append hookable_fns " $1" } # func_add_hook FUNC_NAME HOOK_FUNC # --------------------------------- # Request that FUNC_NAME call HOOK_FUNC before it returns. FUNC_NAME must # first have been declared "hookable" by a call to 'func_hookable'. func_add_hook () { $debug_cmd case " $hookable_fns " in *" $1 "*) ;; *) func_fatal_error "'$1' does not accept hook functions." ;; esac eval func_append ${1}_hooks '" $2"' } # func_remove_hook FUNC_NAME HOOK_FUNC # ------------------------------------ # Remove HOOK_FUNC from the list of functions called by FUNC_NAME. func_remove_hook () { $debug_cmd eval ${1}_hooks='`$ECHO "\$'$1'_hooks" |$SED "s| '$2'||"`' } # func_run_hooks FUNC_NAME [ARG]... # --------------------------------- # Run all hook functions registered to FUNC_NAME. # It is assumed that the list of hook functions contains nothing more # than a whitespace-delimited list of legal shell function names, and # no effort is wasted trying to catch shell meta-characters or preserve # whitespace. func_run_hooks () { $debug_cmd case " $hookable_fns " in *" $1 "*) ;; *) func_fatal_error "'$1' does not support hook funcions.n" ;; esac eval _G_hook_fns=\$$1_hooks; shift for _G_hook in $_G_hook_fns; do eval $_G_hook '"$@"' # store returned options list back into positional # parameters for next 'cmd' execution. eval _G_hook_result=\$${_G_hook}_result eval set dummy "$_G_hook_result"; shift done func_quote_for_eval ${1+"$@"} func_run_hooks_result=$func_quote_for_eval_result } ## --------------- ## ## Option parsing. ## ## --------------- ## # In order to add your own option parsing hooks, you must accept the # full positional parameter list in your hook function, remove any # options that you action, and then pass back the remaining unprocessed # options in '_result', escaped suitably for # 'eval'. Like this: # # my_options_prep () # { # $debug_cmd # # # Extend the existing usage message. # usage_message=$usage_message' # -s, --silent don'\''t print informational messages # ' # # func_quote_for_eval ${1+"$@"} # my_options_prep_result=$func_quote_for_eval_result # } # func_add_hook func_options_prep my_options_prep # # # my_silent_option () # { # $debug_cmd # # # Note that for efficiency, we parse as many options as we can # # recognise in a loop before passing the remainder back to the # # caller on the first unrecognised argument we encounter. # while test $# -gt 0; do # opt=$1; shift # case $opt in # --silent|-s) opt_silent=: ;; # # Separate non-argument short options: # -s*) func_split_short_opt "$_G_opt" # set dummy "$func_split_short_opt_name" \ # "-$func_split_short_opt_arg" ${1+"$@"} # shift # ;; # *) set dummy "$_G_opt" "$*"; shift; break ;; # esac # done # # func_quote_for_eval ${1+"$@"} # my_silent_option_result=$func_quote_for_eval_result # } # func_add_hook func_parse_options my_silent_option # # # my_option_validation () # { # $debug_cmd # # $opt_silent && $opt_verbose && func_fatal_help "\ # '--silent' and '--verbose' options are mutually exclusive." # # func_quote_for_eval ${1+"$@"} # my_option_validation_result=$func_quote_for_eval_result # } # func_add_hook func_validate_options my_option_validation # # You'll alse need to manually amend $usage_message to reflect the extra # options you parse. It's preferable to append if you can, so that # multiple option parsing hooks can be added safely. # func_options [ARG]... # --------------------- # All the functions called inside func_options are hookable. See the # individual implementations for details. func_hookable func_options func_options () { $debug_cmd func_options_prep ${1+"$@"} eval func_parse_options \ ${func_options_prep_result+"$func_options_prep_result"} eval func_validate_options \ ${func_parse_options_result+"$func_parse_options_result"} eval func_run_hooks func_options \ ${func_validate_options_result+"$func_validate_options_result"} # save modified positional parameters for caller func_options_result=$func_run_hooks_result } # func_options_prep [ARG]... # -------------------------- # All initialisations required before starting the option parse loop. # Note that when calling hook functions, we pass through the list of # positional parameters. If a hook function modifies that list, and # needs to propogate that back to rest of this script, then the complete # modified list must be put in 'func_run_hooks_result' before # returning. func_hookable func_options_prep func_options_prep () { $debug_cmd # Option defaults: opt_verbose=false opt_warning_types= func_run_hooks func_options_prep ${1+"$@"} # save modified positional parameters for caller func_options_prep_result=$func_run_hooks_result } # func_parse_options [ARG]... # --------------------------- # The main option parsing loop. func_hookable func_parse_options func_parse_options () { $debug_cmd func_parse_options_result= # this just eases exit handling while test $# -gt 0; do # Defer to hook functions for initial option parsing, so they # get priority in the event of reusing an option name. func_run_hooks func_parse_options ${1+"$@"} # Adjust func_parse_options positional parameters to match eval set dummy "$func_run_hooks_result"; shift # Break out of the loop if we already parsed every option. test $# -gt 0 || break _G_opt=$1 shift case $_G_opt in --debug|-x) debug_cmd='set -x' func_echo "enabling shell trace mode" $debug_cmd ;; --no-warnings|--no-warning|--no-warn) set dummy --warnings none ${1+"$@"} shift ;; --warnings|--warning|-W) test $# = 0 && func_missing_arg $_G_opt && break case " $warning_categories $1" in *" $1 "*) # trailing space prevents matching last $1 above func_append_uniq opt_warning_types " $1" ;; *all) opt_warning_types=$warning_categories ;; *none) opt_warning_types=none warning_func=: ;; *error) opt_warning_types=$warning_categories warning_func=func_fatal_error ;; *) func_fatal_error \ "unsupported warning category: '$1'" ;; esac shift ;; --verbose|-v) opt_verbose=: ;; --version) func_version ;; -\?|-h) func_usage ;; --help) func_help ;; # Separate optargs to long options (plugins may need this): --*=*) func_split_equals "$_G_opt" set dummy "$func_split_equals_lhs" \ "$func_split_equals_rhs" ${1+"$@"} shift ;; # Separate optargs to short options: -W*) func_split_short_opt "$_G_opt" set dummy "$func_split_short_opt_name" \ "$func_split_short_opt_arg" ${1+"$@"} shift ;; # Separate non-argument short options: -\?*|-h*|-v*|-x*) func_split_short_opt "$_G_opt" set dummy "$func_split_short_opt_name" \ "-$func_split_short_opt_arg" ${1+"$@"} shift ;; --) break ;; -*) func_fatal_help "unrecognised option: '$_G_opt'" ;; *) set dummy "$_G_opt" ${1+"$@"}; shift; break ;; esac done # save modified positional parameters for caller func_quote_for_eval ${1+"$@"} func_parse_options_result=$func_quote_for_eval_result } # func_validate_options [ARG]... # ------------------------------ # Perform any sanity checks on option settings and/or unconsumed # arguments. func_hookable func_validate_options func_validate_options () { $debug_cmd # Display all warnings if -W was not given. test -n "$opt_warning_types" || opt_warning_types=" $warning_categories" func_run_hooks func_validate_options ${1+"$@"} # Bail if the options were screwed! $exit_cmd $EXIT_FAILURE # save modified positional parameters for caller func_validate_options_result=$func_run_hooks_result } ## ----------------- ## ## Helper functions. ## ## ----------------- ## # This section contains the helper functions used by the rest of the # hookable option parser framework in ascii-betical order. # func_fatal_help ARG... # ---------------------- # Echo program name prefixed message to standard error, followed by # a help hint, and exit. func_fatal_help () { $debug_cmd eval \$ECHO \""Usage: $usage"\" eval \$ECHO \""$fatal_help"\" func_error ${1+"$@"} exit $EXIT_FAILURE } # func_help # --------- # Echo long help message to standard output and exit. func_help () { $debug_cmd func_usage_message $ECHO "$long_help_message" exit 0 } # func_missing_arg ARGNAME # ------------------------ # Echo program name prefixed message to standard error and set global # exit_cmd. func_missing_arg () { $debug_cmd func_error "Missing argument for '$1'." exit_cmd=exit } # func_split_equals STRING # ------------------------ # Set func_split_equals_lhs and func_split_equals_rhs shell variables after # splitting STRING at the '=' sign. test -z "$_G_HAVE_XSI_OPS" \ && (eval 'x=a/b/c; test 5aa/bb/cc = "${#x}${x%%/*}${x%/*}${x#*/}${x##*/}"') 2>/dev/null \ && _G_HAVE_XSI_OPS=yes if test yes = "$_G_HAVE_XSI_OPS" then # This is an XSI compatible shell, allowing a faster implementation... eval 'func_split_equals () { $debug_cmd func_split_equals_lhs=${1%%=*} func_split_equals_rhs=${1#*=} test "x$func_split_equals_lhs" = "x$1" \ && func_split_equals_rhs= }' else # ...otherwise fall back to using expr, which is often a shell builtin. func_split_equals () { $debug_cmd func_split_equals_lhs=`expr "x$1" : 'x\([^=]*\)'` func_split_equals_rhs= test "x$func_split_equals_lhs" = "x$1" \ || func_split_equals_rhs=`expr "x$1" : 'x[^=]*=\(.*\)$'` } fi #func_split_equals # func_split_short_opt SHORTOPT # ----------------------------- # Set func_split_short_opt_name and func_split_short_opt_arg shell # variables after splitting SHORTOPT after the 2nd character. if test yes = "$_G_HAVE_XSI_OPS" then # This is an XSI compatible shell, allowing a faster implementation... eval 'func_split_short_opt () { $debug_cmd func_split_short_opt_arg=${1#??} func_split_short_opt_name=${1%"$func_split_short_opt_arg"} }' else # ...otherwise fall back to using expr, which is often a shell builtin. func_split_short_opt () { $debug_cmd func_split_short_opt_name=`expr "x$1" : 'x-\(.\)'` func_split_short_opt_arg=`expr "x$1" : 'x-.\(.*\)$'` } fi #func_split_short_opt # func_usage # ---------- # Echo short help message to standard output and exit. func_usage () { $debug_cmd func_usage_message $ECHO "Run '$progname --help |${PAGER-more}' for full usage" exit 0 } # func_usage_message # ------------------ # Echo short help message to standard output. func_usage_message () { $debug_cmd eval \$ECHO \""Usage: $usage"\" echo $SED -n 's|^# || /^Written by/{ x;p;x } h /^Written by/q' < "$progpath" echo eval \$ECHO \""$usage_message"\" } # func_version # ------------ # Echo version message to standard output and exit. func_version () { $debug_cmd printf '%s\n' "$progname $scriptversion" $SED -n ' /(C)/!b go :more /\./!{ N s|\n# | | b more } :go /^# Written by /,/# warranty; / { s|^# || s|^# *$|| s|\((C)\)[ 0-9,-]*[ ,-]\([1-9][0-9]* \)|\1 \2| p } /^# Written by / { s|^# || p } /^warranty; /q' < "$progpath" exit $? } # Local variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'before-save-hook 'time-stamp) # time-stamp-pattern: "10/scriptversion=%:y-%02m-%02d.%02H; # UTC" # time-stamp-time-zone: "UTC" # End: # Set a version string. scriptversion='(GNU libtool) 2.4.6' # func_echo ARG... # ---------------- # Libtool also displays the current mode in messages, so override # funclib.sh func_echo with this custom definition. func_echo () { $debug_cmd _G_message=$* func_echo_IFS=$IFS IFS=$nl for _G_line in $_G_message; do IFS=$func_echo_IFS $ECHO "$progname${opt_mode+: $opt_mode}: $_G_line" done IFS=$func_echo_IFS } # func_warning ARG... # ------------------- # Libtool warnings are not categorized, so override funclib.sh # func_warning with this simpler definition. func_warning () { $debug_cmd $warning_func ${1+"$@"} } ## ---------------- ## ## Options parsing. ## ## ---------------- ## # Hook in the functions to make sure our own options are parsed during # the option parsing loop. usage='$progpath [OPTION]... [MODE-ARG]...' # Short help message in response to '-h'. usage_message="Options: --config show all configuration variables --debug enable verbose shell tracing -n, --dry-run display commands without modifying any files --features display basic configuration information and exit --mode=MODE use operation mode MODE --no-warnings equivalent to '-Wnone' --preserve-dup-deps don't remove duplicate dependency libraries --quiet, --silent don't print informational messages --tag=TAG use configuration variables from tag TAG -v, --verbose print more informational messages than default --version print version information -W, --warnings=CATEGORY report the warnings falling in CATEGORY [all] -h, --help, --help-all print short, long, or detailed help message " # Additional text appended to 'usage_message' in response to '--help'. func_help () { $debug_cmd func_usage_message $ECHO "$long_help_message MODE must be one of the following: clean remove files from the build directory compile compile a source file into a libtool object execute automatically set library path, then run a program finish complete the installation of libtool libraries install install libraries or executables link create a library or an executable uninstall remove libraries from an installed directory MODE-ARGS vary depending on the MODE. When passed as first option, '--mode=MODE' may be abbreviated as 'MODE' or a unique abbreviation of that. Try '$progname --help --mode=MODE' for a more detailed description of MODE. When reporting a bug, please describe a test case to reproduce it and include the following information: host-triplet: $host shell: $SHELL compiler: $LTCC compiler flags: $LTCFLAGS linker: $LD (gnu? $with_gnu_ld) version: $progname (GNU libtool) 2.4.6 automake: `($AUTOMAKE --version) 2>/dev/null |$SED 1q` autoconf: `($AUTOCONF --version) 2>/dev/null |$SED 1q` Report bugs to . GNU libtool home page: . General help using GNU software: ." exit 0 } # func_lo2o OBJECT-NAME # --------------------- # Transform OBJECT-NAME from a '.lo' suffix to the platform specific # object suffix. lo2o=s/\\.lo\$/.$objext/ o2lo=s/\\.$objext\$/.lo/ if test yes = "$_G_HAVE_XSI_OPS"; then eval 'func_lo2o () { case $1 in *.lo) func_lo2o_result=${1%.lo}.$objext ;; * ) func_lo2o_result=$1 ;; esac }' # func_xform LIBOBJ-OR-SOURCE # --------------------------- # Transform LIBOBJ-OR-SOURCE from a '.o' or '.c' (or otherwise) # suffix to a '.lo' libtool-object suffix. eval 'func_xform () { func_xform_result=${1%.*}.lo }' else # ...otherwise fall back to using sed. func_lo2o () { func_lo2o_result=`$ECHO "$1" | $SED "$lo2o"` } func_xform () { func_xform_result=`$ECHO "$1" | $SED 's|\.[^.]*$|.lo|'` } fi # func_fatal_configuration ARG... # ------------------------------- # Echo program name prefixed message to standard error, followed by # a configuration failure hint, and exit. func_fatal_configuration () { func__fatal_error ${1+"$@"} \ "See the $PACKAGE documentation for more information." \ "Fatal configuration error." } # func_config # ----------- # Display the configuration for all the tags in this script. func_config () { re_begincf='^# ### BEGIN LIBTOOL' re_endcf='^# ### END LIBTOOL' # Default configuration. $SED "1,/$re_begincf CONFIG/d;/$re_endcf CONFIG/,\$d" < "$progpath" # Now print the configurations for the tags. for tagname in $taglist; do $SED -n "/$re_begincf TAG CONFIG: $tagname\$/,/$re_endcf TAG CONFIG: $tagname\$/p" < "$progpath" done exit $? } # func_features # ------------- # Display the features supported by this script. func_features () { echo "host: $host" if test yes = "$build_libtool_libs"; then echo "enable shared libraries" else echo "disable shared libraries" fi if test yes = "$build_old_libs"; then echo "enable static libraries" else echo "disable static libraries" fi exit $? } # func_enable_tag TAGNAME # ----------------------- # Verify that TAGNAME is valid, and either flag an error and exit, or # enable the TAGNAME tag. We also add TAGNAME to the global $taglist # variable here. func_enable_tag () { # Global variable: tagname=$1 re_begincf="^# ### BEGIN LIBTOOL TAG CONFIG: $tagname\$" re_endcf="^# ### END LIBTOOL TAG CONFIG: $tagname\$" sed_extractcf=/$re_begincf/,/$re_endcf/p # Validate tagname. case $tagname in *[!-_A-Za-z0-9,/]*) func_fatal_error "invalid tag name: $tagname" ;; esac # Don't test for the "default" C tag, as we know it's # there but not specially marked. case $tagname in CC) ;; *) if $GREP "$re_begincf" "$progpath" >/dev/null 2>&1; then taglist="$taglist $tagname" # Evaluate the configuration. Be careful to quote the path # and the sed script, to avoid splitting on whitespace, but # also don't use non-portable quotes within backquotes within # quotes we have to do it in 2 steps: extractedcf=`$SED -n -e "$sed_extractcf" < "$progpath"` eval "$extractedcf" else func_error "ignoring unknown tag $tagname" fi ;; esac } # func_check_version_match # ------------------------ # Ensure that we are using m4 macros, and libtool script from the same # release of libtool. func_check_version_match () { if test "$package_revision" != "$macro_revision"; then if test "$VERSION" != "$macro_version"; then if test -z "$macro_version"; then cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from an older release. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from $PACKAGE $macro_version. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF fi else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, revision $package_revision, $progname: but the definition of this LT_INIT comes from revision $macro_revision. $progname: You should recreate aclocal.m4 with macros from revision $package_revision $progname: of $PACKAGE $VERSION and run autoconf again. _LT_EOF fi exit $EXIT_MISMATCH fi } # libtool_options_prep [ARG]... # ----------------------------- # Preparation for options parsed by libtool. libtool_options_prep () { $debug_mode # Option defaults: opt_config=false opt_dlopen= opt_dry_run=false opt_help=false opt_mode= opt_preserve_dup_deps=false opt_quiet=false nonopt= preserve_args= # Shorthand for --mode=foo, only valid as the first argument case $1 in clean|clea|cle|cl) shift; set dummy --mode clean ${1+"$@"}; shift ;; compile|compil|compi|comp|com|co|c) shift; set dummy --mode compile ${1+"$@"}; shift ;; execute|execut|execu|exec|exe|ex|e) shift; set dummy --mode execute ${1+"$@"}; shift ;; finish|finis|fini|fin|fi|f) shift; set dummy --mode finish ${1+"$@"}; shift ;; install|instal|insta|inst|ins|in|i) shift; set dummy --mode install ${1+"$@"}; shift ;; link|lin|li|l) shift; set dummy --mode link ${1+"$@"}; shift ;; uninstall|uninstal|uninsta|uninst|unins|unin|uni|un|u) shift; set dummy --mode uninstall ${1+"$@"}; shift ;; esac # Pass back the list of options. func_quote_for_eval ${1+"$@"} libtool_options_prep_result=$func_quote_for_eval_result } func_add_hook func_options_prep libtool_options_prep # libtool_parse_options [ARG]... # --------------------------------- # Provide handling for libtool specific options. libtool_parse_options () { $debug_cmd # Perform our own loop to consume as many options as possible in # each iteration. while test $# -gt 0; do _G_opt=$1 shift case $_G_opt in --dry-run|--dryrun|-n) opt_dry_run=: ;; --config) func_config ;; --dlopen|-dlopen) opt_dlopen="${opt_dlopen+$opt_dlopen }$1" shift ;; --preserve-dup-deps) opt_preserve_dup_deps=: ;; --features) func_features ;; --finish) set dummy --mode finish ${1+"$@"}; shift ;; --help) opt_help=: ;; --help-all) opt_help=': help-all' ;; --mode) test $# = 0 && func_missing_arg $_G_opt && break opt_mode=$1 case $1 in # Valid mode arguments: clean|compile|execute|finish|install|link|relink|uninstall) ;; # Catch anything else as an error *) func_error "invalid argument for $_G_opt" exit_cmd=exit break ;; esac shift ;; --no-silent|--no-quiet) opt_quiet=false func_append preserve_args " $_G_opt" ;; --no-warnings|--no-warning|--no-warn) opt_warning=false func_append preserve_args " $_G_opt" ;; --no-verbose) opt_verbose=false func_append preserve_args " $_G_opt" ;; --silent|--quiet) opt_quiet=: opt_verbose=false func_append preserve_args " $_G_opt" ;; --tag) test $# = 0 && func_missing_arg $_G_opt && break opt_tag=$1 func_append preserve_args " $_G_opt $1" func_enable_tag "$1" shift ;; --verbose|-v) opt_quiet=false opt_verbose=: func_append preserve_args " $_G_opt" ;; # An option not handled by this hook function: *) set dummy "$_G_opt" ${1+"$@"}; shift; break ;; esac done # save modified positional parameters for caller func_quote_for_eval ${1+"$@"} libtool_parse_options_result=$func_quote_for_eval_result } func_add_hook func_parse_options libtool_parse_options # libtool_validate_options [ARG]... # --------------------------------- # Perform any sanity checks on option settings and/or unconsumed # arguments. libtool_validate_options () { # save first non-option argument if test 0 -lt $#; then nonopt=$1 shift fi # preserve --debug test : = "$debug_cmd" || func_append preserve_args " --debug" case $host in # Solaris2 added to fix http://debbugs.gnu.org/cgi/bugreport.cgi?bug=16452 # see also: http://gcc.gnu.org/bugzilla/show_bug.cgi?id=59788 *cygwin* | *mingw* | *pw32* | *cegcc* | *solaris2* | *os2*) # don't eliminate duplications in $postdeps and $predeps opt_duplicate_compiler_generated_deps=: ;; *) opt_duplicate_compiler_generated_deps=$opt_preserve_dup_deps ;; esac $opt_help || { # Sanity checks first: func_check_version_match test yes != "$build_libtool_libs" \ && test yes != "$build_old_libs" \ && func_fatal_configuration "not configured to build any kind of library" # Darwin sucks eval std_shrext=\"$shrext_cmds\" # Only execute mode is allowed to have -dlopen flags. if test -n "$opt_dlopen" && test execute != "$opt_mode"; then func_error "unrecognized option '-dlopen'" $ECHO "$help" 1>&2 exit $EXIT_FAILURE fi # Change the help message to a mode-specific one. generic_help=$help help="Try '$progname --help --mode=$opt_mode' for more information." } # Pass back the unparsed argument list func_quote_for_eval ${1+"$@"} libtool_validate_options_result=$func_quote_for_eval_result } func_add_hook func_validate_options libtool_validate_options # Process options as early as possible so that --help and --version # can return quickly. func_options ${1+"$@"} eval set dummy "$func_options_result"; shift ## ----------- ## ## Main. ## ## ----------- ## magic='%%%MAGIC variable%%%' magic_exe='%%%MAGIC EXE variable%%%' # Global variables. extracted_archives= extracted_serial=0 # If this variable is set in any of the actions, the command in it # will be execed at the end. This prevents here-documents from being # left over by shells. exec_cmd= # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF $1 _LTECHO_EOF' } # func_generated_by_libtool # True iff stdin has been generated by Libtool. This function is only # a basic sanity check; it will hardly flush out determined imposters. func_generated_by_libtool_p () { $GREP "^# Generated by .*$PACKAGE" > /dev/null 2>&1 } # func_lalib_p file # True iff FILE is a libtool '.la' library or '.lo' object file. # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_lalib_p () { test -f "$1" && $SED -e 4q "$1" 2>/dev/null | func_generated_by_libtool_p } # func_lalib_unsafe_p file # True iff FILE is a libtool '.la' library or '.lo' object file. # This function implements the same check as func_lalib_p without # resorting to external programs. To this end, it redirects stdin and # closes it afterwards, without saving the original file descriptor. # As a safety measure, use it only where a negative result would be # fatal anyway. Works if 'file' does not exist. func_lalib_unsafe_p () { lalib_p=no if test -f "$1" && test -r "$1" && exec 5<&0 <"$1"; then for lalib_p_l in 1 2 3 4 do read lalib_p_line case $lalib_p_line in \#\ Generated\ by\ *$PACKAGE* ) lalib_p=yes; break;; esac done exec 0<&5 5<&- fi test yes = "$lalib_p" } # func_ltwrapper_script_p file # True iff FILE is a libtool wrapper script # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_script_p () { test -f "$1" && $lt_truncate_bin < "$1" 2>/dev/null | func_generated_by_libtool_p } # func_ltwrapper_executable_p file # True iff FILE is a libtool wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_executable_p () { func_ltwrapper_exec_suffix= case $1 in *.exe) ;; *) func_ltwrapper_exec_suffix=.exe ;; esac $GREP "$magic_exe" "$1$func_ltwrapper_exec_suffix" >/dev/null 2>&1 } # func_ltwrapper_scriptname file # Assumes file is an ltwrapper_executable # uses $file to determine the appropriate filename for a # temporary ltwrapper_script. func_ltwrapper_scriptname () { func_dirname_and_basename "$1" "" "." func_stripname '' '.exe' "$func_basename_result" func_ltwrapper_scriptname_result=$func_dirname_result/$objdir/${func_stripname_result}_ltshwrapper } # func_ltwrapper_p file # True iff FILE is a libtool wrapper script or wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_p () { func_ltwrapper_script_p "$1" || func_ltwrapper_executable_p "$1" } # func_execute_cmds commands fail_cmd # Execute tilde-delimited COMMANDS. # If FAIL_CMD is given, eval that upon failure. # FAIL_CMD may read-access the current command in variable CMD! func_execute_cmds () { $debug_cmd save_ifs=$IFS; IFS='~' for cmd in $1; do IFS=$sp$nl eval cmd=\"$cmd\" IFS=$save_ifs func_show_eval "$cmd" "${2-:}" done IFS=$save_ifs } # func_source file # Source FILE, adding directory component if necessary. # Note that it is not necessary on cygwin/mingw to append a dot to # FILE even if both FILE and FILE.exe exist: automatic-append-.exe # behavior happens only for exec(3), not for open(2)! Also, sourcing # 'FILE.' does not work on cygwin managed mounts. func_source () { $debug_cmd case $1 in */* | *\\*) . "$1" ;; *) . "./$1" ;; esac } # func_resolve_sysroot PATH # Replace a leading = in PATH with a sysroot. Store the result into # func_resolve_sysroot_result func_resolve_sysroot () { func_resolve_sysroot_result=$1 case $func_resolve_sysroot_result in =*) func_stripname '=' '' "$func_resolve_sysroot_result" func_resolve_sysroot_result=$lt_sysroot$func_stripname_result ;; esac } # func_replace_sysroot PATH # If PATH begins with the sysroot, replace it with = and # store the result into func_replace_sysroot_result. func_replace_sysroot () { case $lt_sysroot:$1 in ?*:"$lt_sysroot"*) func_stripname "$lt_sysroot" '' "$1" func_replace_sysroot_result='='$func_stripname_result ;; *) # Including no sysroot. func_replace_sysroot_result=$1 ;; esac } # func_infer_tag arg # Infer tagged configuration to use if any are available and # if one wasn't chosen via the "--tag" command line option. # Only attempt this if the compiler in the base compile # command doesn't match the default compiler. # arg is usually of the form 'gcc ...' func_infer_tag () { $debug_cmd if test -n "$available_tags" && test -z "$tagname"; then CC_quoted= for arg in $CC; do func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case $@ in # Blanks in the command may have been stripped by the calling shell, # but not from the CC environment variable when configure was run. " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) ;; # Blanks at the start of $base_compile will cause this to fail # if we don't check for them as well. *) for z in $available_tags; do if $GREP "^# ### BEGIN LIBTOOL TAG CONFIG: $z$" < "$progpath" > /dev/null; then # Evaluate the configuration. eval "`$SED -n -e '/^# ### BEGIN LIBTOOL TAG CONFIG: '$z'$/,/^# ### END LIBTOOL TAG CONFIG: '$z'$/p' < $progpath`" CC_quoted= for arg in $CC; do # Double-quote args containing other shell metacharacters. func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case "$@ " in " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) # The compiler in the base compile command matches # the one in the tagged configuration. # Assume this is the tagged configuration we want. tagname=$z break ;; esac fi done # If $tagname still isn't set, then no tagged configuration # was found and let the user know that the "--tag" command # line option must be used. if test -z "$tagname"; then func_echo "unable to infer tagged configuration" func_fatal_error "specify a tag with '--tag'" # else # func_verbose "using $tagname tagged configuration" fi ;; esac fi } # func_write_libtool_object output_name pic_name nonpic_name # Create a libtool object file (analogous to a ".la" file), # but don't create it if we're doing a dry run. func_write_libtool_object () { write_libobj=$1 if test yes = "$build_libtool_libs"; then write_lobj=\'$2\' else write_lobj=none fi if test yes = "$build_old_libs"; then write_oldobj=\'$3\' else write_oldobj=none fi $opt_dry_run || { cat >${write_libobj}T </dev/null` if test "$?" -eq 0 && test -n "$func_convert_core_file_wine_to_w32_tmp"; then func_convert_core_file_wine_to_w32_result=`$ECHO "$func_convert_core_file_wine_to_w32_tmp" | $SED -e "$sed_naive_backslashify"` else func_convert_core_file_wine_to_w32_result= fi fi } # end: func_convert_core_file_wine_to_w32 # func_convert_core_path_wine_to_w32 ARG # Helper function used by path conversion functions when $build is *nix, and # $host is mingw, cygwin, or some other w32 environment. Relies on a correctly # configured wine environment available, with the winepath program in $build's # $PATH. Assumes ARG has no leading or trailing path separator characters. # # ARG is path to be converted from $build format to win32. # Result is available in $func_convert_core_path_wine_to_w32_result. # Unconvertible file (directory) names in ARG are skipped; if no directory names # are convertible, then the result may be empty. func_convert_core_path_wine_to_w32 () { $debug_cmd # unfortunately, winepath doesn't convert paths, only file names func_convert_core_path_wine_to_w32_result= if test -n "$1"; then oldIFS=$IFS IFS=: for func_convert_core_path_wine_to_w32_f in $1; do IFS=$oldIFS func_convert_core_file_wine_to_w32 "$func_convert_core_path_wine_to_w32_f" if test -n "$func_convert_core_file_wine_to_w32_result"; then if test -z "$func_convert_core_path_wine_to_w32_result"; then func_convert_core_path_wine_to_w32_result=$func_convert_core_file_wine_to_w32_result else func_append func_convert_core_path_wine_to_w32_result ";$func_convert_core_file_wine_to_w32_result" fi fi done IFS=$oldIFS fi } # end: func_convert_core_path_wine_to_w32 # func_cygpath ARGS... # Wrapper around calling the cygpath program via LT_CYGPATH. This is used when # when (1) $build is *nix and Cygwin is hosted via a wine environment; or (2) # $build is MSYS and $host is Cygwin, or (3) $build is Cygwin. In case (1) or # (2), returns the Cygwin file name or path in func_cygpath_result (input # file name or path is assumed to be in w32 format, as previously converted # from $build's *nix or MSYS format). In case (3), returns the w32 file name # or path in func_cygpath_result (input file name or path is assumed to be in # Cygwin format). Returns an empty string on error. # # ARGS are passed to cygpath, with the last one being the file name or path to # be converted. # # Specify the absolute *nix (or w32) name to cygpath in the LT_CYGPATH # environment variable; do not put it in $PATH. func_cygpath () { $debug_cmd if test -n "$LT_CYGPATH" && test -f "$LT_CYGPATH"; then func_cygpath_result=`$LT_CYGPATH "$@" 2>/dev/null` if test "$?" -ne 0; then # on failure, ensure result is empty func_cygpath_result= fi else func_cygpath_result= func_error "LT_CYGPATH is empty or specifies non-existent file: '$LT_CYGPATH'" fi } #end: func_cygpath # func_convert_core_msys_to_w32 ARG # Convert file name or path ARG from MSYS format to w32 format. Return # result in func_convert_core_msys_to_w32_result. func_convert_core_msys_to_w32 () { $debug_cmd # awkward: cmd appends spaces to result func_convert_core_msys_to_w32_result=`( cmd //c echo "$1" ) 2>/dev/null | $SED -e 's/[ ]*$//' -e "$sed_naive_backslashify"` } #end: func_convert_core_msys_to_w32 # func_convert_file_check ARG1 ARG2 # Verify that ARG1 (a file name in $build format) was converted to $host # format in ARG2. Otherwise, emit an error message, but continue (resetting # func_to_host_file_result to ARG1). func_convert_file_check () { $debug_cmd if test -z "$2" && test -n "$1"; then func_error "Could not determine host file name corresponding to" func_error " '$1'" func_error "Continuing, but uninstalled executables may not work." # Fallback: func_to_host_file_result=$1 fi } # end func_convert_file_check # func_convert_path_check FROM_PATHSEP TO_PATHSEP FROM_PATH TO_PATH # Verify that FROM_PATH (a path in $build format) was converted to $host # format in TO_PATH. Otherwise, emit an error message, but continue, resetting # func_to_host_file_result to a simplistic fallback value (see below). func_convert_path_check () { $debug_cmd if test -z "$4" && test -n "$3"; then func_error "Could not determine the host path corresponding to" func_error " '$3'" func_error "Continuing, but uninstalled executables may not work." # Fallback. This is a deliberately simplistic "conversion" and # should not be "improved". See libtool.info. if test "x$1" != "x$2"; then lt_replace_pathsep_chars="s|$1|$2|g" func_to_host_path_result=`echo "$3" | $SED -e "$lt_replace_pathsep_chars"` else func_to_host_path_result=$3 fi fi } # end func_convert_path_check # func_convert_path_front_back_pathsep FRONTPAT BACKPAT REPL ORIG # Modifies func_to_host_path_result by prepending REPL if ORIG matches FRONTPAT # and appending REPL if ORIG matches BACKPAT. func_convert_path_front_back_pathsep () { $debug_cmd case $4 in $1 ) func_to_host_path_result=$3$func_to_host_path_result ;; esac case $4 in $2 ) func_append func_to_host_path_result "$3" ;; esac } # end func_convert_path_front_back_pathsep ################################################## # $build to $host FILE NAME CONVERSION FUNCTIONS # ################################################## # invoked via '$to_host_file_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # Result will be available in $func_to_host_file_result. # func_to_host_file ARG # Converts the file name ARG from $build format to $host format. Return result # in func_to_host_file_result. func_to_host_file () { $debug_cmd $to_host_file_cmd "$1" } # end func_to_host_file # func_to_tool_file ARG LAZY # converts the file name ARG from $build format to toolchain format. Return # result in func_to_tool_file_result. If the conversion in use is listed # in (the comma separated) LAZY, no conversion takes place. func_to_tool_file () { $debug_cmd case ,$2, in *,"$to_tool_file_cmd",*) func_to_tool_file_result=$1 ;; *) $to_tool_file_cmd "$1" func_to_tool_file_result=$func_to_host_file_result ;; esac } # end func_to_tool_file # func_convert_file_noop ARG # Copy ARG to func_to_host_file_result. func_convert_file_noop () { func_to_host_file_result=$1 } # end func_convert_file_noop # func_convert_file_msys_to_w32 ARG # Convert file name ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_file_result. func_convert_file_msys_to_w32 () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_to_host_file_result=$func_convert_core_msys_to_w32_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_w32 # func_convert_file_cygwin_to_w32 ARG # Convert file name ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_file_cygwin_to_w32 () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then # because $build is cygwin, we call "the" cygpath in $PATH; no need to use # LT_CYGPATH in this case. func_to_host_file_result=`cygpath -m "$1"` fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_cygwin_to_w32 # func_convert_file_nix_to_w32 ARG # Convert file name ARG from *nix to w32 format. Requires a wine environment # and a working winepath. Returns result in func_to_host_file_result. func_convert_file_nix_to_w32 () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then func_convert_core_file_wine_to_w32 "$1" func_to_host_file_result=$func_convert_core_file_wine_to_w32_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_w32 # func_convert_file_msys_to_cygwin ARG # Convert file name ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_file_msys_to_cygwin () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_cygpath -u "$func_convert_core_msys_to_w32_result" func_to_host_file_result=$func_cygpath_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_cygwin # func_convert_file_nix_to_cygwin ARG # Convert file name ARG from *nix to Cygwin format. Requires Cygwin installed # in a wine environment, working winepath, and LT_CYGPATH set. Returns result # in func_to_host_file_result. func_convert_file_nix_to_cygwin () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then # convert from *nix to w32, then use cygpath to convert from w32 to cygwin. func_convert_core_file_wine_to_w32 "$1" func_cygpath -u "$func_convert_core_file_wine_to_w32_result" func_to_host_file_result=$func_cygpath_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_cygwin ############################################# # $build to $host PATH CONVERSION FUNCTIONS # ############################################# # invoked via '$to_host_path_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # The result will be available in $func_to_host_path_result. # # Path separators are also converted from $build format to $host format. If # ARG begins or ends with a path separator character, it is preserved (but # converted to $host format) on output. # # All path conversion functions are named using the following convention: # file name conversion function : func_convert_file_X_to_Y () # path conversion function : func_convert_path_X_to_Y () # where, for any given $build/$host combination the 'X_to_Y' value is the # same. If conversion functions are added for new $build/$host combinations, # the two new functions must follow this pattern, or func_init_to_host_path_cmd # will break. # func_init_to_host_path_cmd # Ensures that function "pointer" variable $to_host_path_cmd is set to the # appropriate value, based on the value of $to_host_file_cmd. to_host_path_cmd= func_init_to_host_path_cmd () { $debug_cmd if test -z "$to_host_path_cmd"; then func_stripname 'func_convert_file_' '' "$to_host_file_cmd" to_host_path_cmd=func_convert_path_$func_stripname_result fi } # func_to_host_path ARG # Converts the path ARG from $build format to $host format. Return result # in func_to_host_path_result. func_to_host_path () { $debug_cmd func_init_to_host_path_cmd $to_host_path_cmd "$1" } # end func_to_host_path # func_convert_path_noop ARG # Copy ARG to func_to_host_path_result. func_convert_path_noop () { func_to_host_path_result=$1 } # end func_convert_path_noop # func_convert_path_msys_to_w32 ARG # Convert path ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_path_result. func_convert_path_msys_to_w32 () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # Remove leading and trailing path separator characters from ARG. MSYS # behavior is inconsistent here; cygpath turns them into '.;' and ';.'; # and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result=$func_convert_core_msys_to_w32_result func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_msys_to_w32 # func_convert_path_cygwin_to_w32 ARG # Convert path ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_path_cygwin_to_w32 () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_to_host_path_result=`cygpath -m -p "$func_to_host_path_tmp1"` func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_cygwin_to_w32 # func_convert_path_nix_to_w32 ARG # Convert path ARG from *nix to w32 format. Requires a wine environment and # a working winepath. Returns result in func_to_host_file_result. func_convert_path_nix_to_w32 () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result=$func_convert_core_path_wine_to_w32_result func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_nix_to_w32 # func_convert_path_msys_to_cygwin ARG # Convert path ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_path_msys_to_cygwin () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_msys_to_w32_result" func_to_host_path_result=$func_cygpath_result func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_msys_to_cygwin # func_convert_path_nix_to_cygwin ARG # Convert path ARG from *nix to Cygwin format. Requires Cygwin installed in a # a wine environment, working winepath, and LT_CYGPATH set. Returns result in # func_to_host_file_result. func_convert_path_nix_to_cygwin () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # Remove leading and trailing path separator characters from # ARG. msys behavior is inconsistent here, cygpath turns them # into '.;' and ';.', and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_path_wine_to_w32_result" func_to_host_path_result=$func_cygpath_result func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_nix_to_cygwin # func_dll_def_p FILE # True iff FILE is a Windows DLL '.def' file. # Keep in sync with _LT_DLL_DEF_P in libtool.m4 func_dll_def_p () { $debug_cmd func_dll_def_p_tmp=`$SED -n \ -e 's/^[ ]*//' \ -e '/^\(;.*\)*$/d' \ -e 's/^\(EXPORTS\|LIBRARY\)\([ ].*\)*$/DEF/p' \ -e q \ "$1"` test DEF = "$func_dll_def_p_tmp" } # func_mode_compile arg... func_mode_compile () { $debug_cmd # Get the compilation command and the source file. base_compile= srcfile=$nonopt # always keep a non-empty value in "srcfile" suppress_opt=yes suppress_output= arg_mode=normal libobj= later= pie_flag= for arg do case $arg_mode in arg ) # do not "continue". Instead, add this to base_compile lastarg=$arg arg_mode=normal ;; target ) libobj=$arg arg_mode=normal continue ;; normal ) # Accept any command-line options. case $arg in -o) test -n "$libobj" && \ func_fatal_error "you cannot specify '-o' more than once" arg_mode=target continue ;; -pie | -fpie | -fPIE) func_append pie_flag " $arg" continue ;; -shared | -static | -prefer-pic | -prefer-non-pic) func_append later " $arg" continue ;; -no-suppress) suppress_opt=no continue ;; -Xcompiler) arg_mode=arg # the next one goes into the "base_compile" arg list continue # The current "srcfile" will either be retained or ;; # replaced later. I would guess that would be a bug. -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result lastarg= save_ifs=$IFS; IFS=, for arg in $args; do IFS=$save_ifs func_append_quoted lastarg "$arg" done IFS=$save_ifs func_stripname ' ' '' "$lastarg" lastarg=$func_stripname_result # Add the arguments to base_compile. func_append base_compile " $lastarg" continue ;; *) # Accept the current argument as the source file. # The previous "srcfile" becomes the current argument. # lastarg=$srcfile srcfile=$arg ;; esac # case $arg ;; esac # case $arg_mode # Aesthetically quote the previous argument. func_append_quoted base_compile "$lastarg" done # for arg case $arg_mode in arg) func_fatal_error "you must specify an argument for -Xcompile" ;; target) func_fatal_error "you must specify a target with '-o'" ;; *) # Get the name of the library object. test -z "$libobj" && { func_basename "$srcfile" libobj=$func_basename_result } ;; esac # Recognize several different file suffixes. # If the user specifies -o file.o, it is replaced with file.lo case $libobj in *.[cCFSifmso] | \ *.ada | *.adb | *.ads | *.asm | \ *.c++ | *.cc | *.ii | *.class | *.cpp | *.cxx | \ *.[fF][09]? | *.for | *.java | *.go | *.obj | *.sx | *.cu | *.cup) func_xform "$libobj" libobj=$func_xform_result ;; esac case $libobj in *.lo) func_lo2o "$libobj"; obj=$func_lo2o_result ;; *) func_fatal_error "cannot determine name of library object from '$libobj'" ;; esac func_infer_tag $base_compile for arg in $later; do case $arg in -shared) test yes = "$build_libtool_libs" \ || func_fatal_configuration "cannot build a shared library" build_old_libs=no continue ;; -static) build_libtool_libs=no build_old_libs=yes continue ;; -prefer-pic) pic_mode=yes continue ;; -prefer-non-pic) pic_mode=no continue ;; esac done func_quote_for_eval "$libobj" test "X$libobj" != "X$func_quote_for_eval_result" \ && $ECHO "X$libobj" | $GREP '[]~#^*{};<>?"'"'"' &()|`$[]' \ && func_warning "libobj name '$libobj' may not contain shell special characters." func_dirname_and_basename "$obj" "/" "" objname=$func_basename_result xdir=$func_dirname_result lobj=$xdir$objdir/$objname test -z "$base_compile" && \ func_fatal_help "you must specify a compilation command" # Delete any leftover library objects. if test yes = "$build_old_libs"; then removelist="$obj $lobj $libobj ${libobj}T" else removelist="$lobj $libobj ${libobj}T" fi # On Cygwin there's no "real" PIC flag so we must build both object types case $host_os in cygwin* | mingw* | pw32* | os2* | cegcc*) pic_mode=default ;; esac if test no = "$pic_mode" && test pass_all != "$deplibs_check_method"; then # non-PIC code in shared libraries is not supported pic_mode=default fi # Calculate the filename of the output object if compiler does # not support -o with -c if test no = "$compiler_c_o"; then output_obj=`$ECHO "$srcfile" | $SED 's%^.*/%%; s%\.[^.]*$%%'`.$objext lockfile=$output_obj.lock else output_obj= need_locks=no lockfile= fi # Lock this critical section if it is needed # We use this script file to make the link, it avoids creating a new file if test yes = "$need_locks"; then until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done elif test warn = "$need_locks"; then if test -f "$lockfile"; then $ECHO "\ *** ERROR, $lockfile exists and contains: `cat $lockfile 2>/dev/null` This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support '-c' and '-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi func_append removelist " $output_obj" $ECHO "$srcfile" > "$lockfile" fi $opt_dry_run || $RM $removelist func_append removelist " $lockfile" trap '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' 1 2 15 func_to_tool_file "$srcfile" func_convert_file_msys_to_w32 srcfile=$func_to_tool_file_result func_quote_for_eval "$srcfile" qsrcfile=$func_quote_for_eval_result # Only build a PIC object if we are building libtool libraries. if test yes = "$build_libtool_libs"; then # Without this assignment, base_compile gets emptied. fbsd_hideous_sh_bug=$base_compile if test no != "$pic_mode"; then command="$base_compile $qsrcfile $pic_flag" else # Don't build PIC code command="$base_compile $qsrcfile" fi func_mkdir_p "$xdir$objdir" if test -z "$output_obj"; then # Place PIC objects in $objdir func_append command " -o $lobj" fi func_show_eval_locale "$command" \ 'test -n "$output_obj" && $RM $removelist; exit $EXIT_FAILURE' if test warn = "$need_locks" && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support '-c' and '-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed, then go on to compile the next one if test -n "$output_obj" && test "X$output_obj" != "X$lobj"; then func_show_eval '$MV "$output_obj" "$lobj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi # Allow error messages only from the first compilation. if test yes = "$suppress_opt"; then suppress_output=' >/dev/null 2>&1' fi fi # Only build a position-dependent object if we build old libraries. if test yes = "$build_old_libs"; then if test yes != "$pic_mode"; then # Don't build PIC code command="$base_compile $qsrcfile$pie_flag" else command="$base_compile $qsrcfile $pic_flag" fi if test yes = "$compiler_c_o"; then func_append command " -o $obj" fi # Suppress compiler output if we already did a PIC compilation. func_append command "$suppress_output" func_show_eval_locale "$command" \ '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' if test warn = "$need_locks" && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support '-c' and '-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed if test -n "$output_obj" && test "X$output_obj" != "X$obj"; then func_show_eval '$MV "$output_obj" "$obj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi fi $opt_dry_run || { func_write_libtool_object "$libobj" "$objdir/$objname" "$objname" # Unlock the critical section if it was locked if test no != "$need_locks"; then removelist=$lockfile $RM "$lockfile" fi } exit $EXIT_SUCCESS } $opt_help || { test compile = "$opt_mode" && func_mode_compile ${1+"$@"} } func_mode_help () { # We need to display help for each of the modes. case $opt_mode in "") # Generic help is extracted from the usage comments # at the start of this file. func_help ;; clean) $ECHO \ "Usage: $progname [OPTION]... --mode=clean RM [RM-OPTION]... FILE... Remove files from the build directory. RM is the name of the program to use to delete files associated with each FILE (typically '/bin/rm'). RM-OPTIONS are options (such as '-f') to be passed to RM. If FILE is a libtool library, object or program, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; compile) $ECHO \ "Usage: $progname [OPTION]... --mode=compile COMPILE-COMMAND... SOURCEFILE Compile a source file into a libtool library object. This mode accepts the following additional options: -o OUTPUT-FILE set the output file name to OUTPUT-FILE -no-suppress do not suppress compiler output for multiple passes -prefer-pic try to build PIC objects only -prefer-non-pic try to build non-PIC objects only -shared do not build a '.o' file suitable for static linking -static only build a '.o' file suitable for static linking -Wc,FLAG pass FLAG directly to the compiler COMPILE-COMMAND is a command to be used in creating a 'standard' object file from the given SOURCEFILE. The output file name is determined by removing the directory component from SOURCEFILE, then substituting the C source code suffix '.c' with the library object suffix, '.lo'." ;; execute) $ECHO \ "Usage: $progname [OPTION]... --mode=execute COMMAND [ARGS]... Automatically set library path, then run a program. This mode accepts the following additional options: -dlopen FILE add the directory containing FILE to the library path This mode sets the library path environment variable according to '-dlopen' flags. If any of the ARGS are libtool executable wrappers, then they are translated into their corresponding uninstalled binary, and any of their required library directories are added to the library path. Then, COMMAND is executed, with ARGS as arguments." ;; finish) $ECHO \ "Usage: $progname [OPTION]... --mode=finish [LIBDIR]... Complete the installation of libtool libraries. Each LIBDIR is a directory that contains libtool libraries. The commands that this mode executes may require superuser privileges. Use the '--dry-run' option if you just want to see what would be executed." ;; install) $ECHO \ "Usage: $progname [OPTION]... --mode=install INSTALL-COMMAND... Install executables or libraries. INSTALL-COMMAND is the installation command. The first component should be either the 'install' or 'cp' program. The following components of INSTALL-COMMAND are treated specially: -inst-prefix-dir PREFIX-DIR Use PREFIX-DIR as a staging area for installation The rest of the components are interpreted as arguments to that command (only BSD-compatible install options are recognized)." ;; link) $ECHO \ "Usage: $progname [OPTION]... --mode=link LINK-COMMAND... Link object files or libraries together to form another library, or to create an executable program. LINK-COMMAND is a command using the C compiler that you would use to create a program from several object files. The following components of LINK-COMMAND are treated specially: -all-static do not do any dynamic linking at all -avoid-version do not add a version suffix if possible -bindir BINDIR specify path to binaries directory (for systems where libraries must be found in the PATH setting at runtime) -dlopen FILE '-dlpreopen' FILE if it cannot be dlopened at runtime -dlpreopen FILE link in FILE and add its symbols to lt_preloaded_symbols -export-dynamic allow symbols from OUTPUT-FILE to be resolved with dlsym(3) -export-symbols SYMFILE try to export only the symbols listed in SYMFILE -export-symbols-regex REGEX try to export only the symbols matching REGEX -LLIBDIR search LIBDIR for required installed libraries -lNAME OUTPUT-FILE requires the installed library libNAME -module build a library that can dlopened -no-fast-install disable the fast-install mode -no-install link a not-installable executable -no-undefined declare that a library does not refer to external symbols -o OUTPUT-FILE create OUTPUT-FILE from the specified objects -objectlist FILE use a list of object files found in FILE to specify objects -os2dllname NAME force a short DLL name on OS/2 (no effect on other OSes) -precious-files-regex REGEX don't remove output files matching REGEX -release RELEASE specify package release information -rpath LIBDIR the created library will eventually be installed in LIBDIR -R[ ]LIBDIR add LIBDIR to the runtime path of programs and libraries -shared only do dynamic linking of libtool libraries -shrext SUFFIX override the standard shared library file extension -static do not do any dynamic linking of uninstalled libtool libraries -static-libtool-libs do not do any dynamic linking of libtool libraries -version-info CURRENT[:REVISION[:AGE]] specify library version info [each variable defaults to 0] -weak LIBNAME declare that the target provides the LIBNAME interface -Wc,FLAG -Xcompiler FLAG pass linker-specific FLAG directly to the compiler -Wl,FLAG -Xlinker FLAG pass linker-specific FLAG directly to the linker -XCClinker FLAG pass link-specific FLAG to the compiler driver (CC) All other options (arguments beginning with '-') are ignored. Every other argument is treated as a filename. Files ending in '.la' are treated as uninstalled libtool libraries, other files are standard or library object files. If the OUTPUT-FILE ends in '.la', then a libtool library is created, only library objects ('.lo' files) may be specified, and '-rpath' is required, except when creating a convenience library. If OUTPUT-FILE ends in '.a' or '.lib', then a standard library is created using 'ar' and 'ranlib', or on Windows using 'lib'. If OUTPUT-FILE ends in '.lo' or '.$objext', then a reloadable object file is created, otherwise an executable program is created." ;; uninstall) $ECHO \ "Usage: $progname [OPTION]... --mode=uninstall RM [RM-OPTION]... FILE... Remove libraries from an installation directory. RM is the name of the program to use to delete files associated with each FILE (typically '/bin/rm'). RM-OPTIONS are options (such as '-f') to be passed to RM. If FILE is a libtool library, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; *) func_fatal_help "invalid operation mode '$opt_mode'" ;; esac echo $ECHO "Try '$progname --help' for more information about other modes." } # Now that we've collected a possible --mode arg, show help if necessary if $opt_help; then if test : = "$opt_help"; then func_mode_help else { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do func_mode_help done } | $SED -n '1p; 2,$s/^Usage:/ or: /p' { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do echo func_mode_help done } | $SED '1d /^When reporting/,/^Report/{ H d } $x /information about other modes/d /more detailed .*MODE/d s/^Usage:.*--mode=\([^ ]*\) .*/Description of \1 mode:/' fi exit $? fi # func_mode_execute arg... func_mode_execute () { $debug_cmd # The first argument is the command name. cmd=$nonopt test -z "$cmd" && \ func_fatal_help "you must specify a COMMAND" # Handle -dlopen flags immediately. for file in $opt_dlopen; do test -f "$file" \ || func_fatal_help "'$file' is not a file" dir= case $file in *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "'$lib' is not a valid libtool archive" # Read the libtool library. dlname= library_names= func_source "$file" # Skip this library if it cannot be dlopened. if test -z "$dlname"; then # Warn if it was a shared library. test -n "$library_names" && \ func_warning "'$file' was not linked with '-export-dynamic'" continue fi func_dirname "$file" "" "." dir=$func_dirname_result if test -f "$dir/$objdir/$dlname"; then func_append dir "/$objdir" else if test ! -f "$dir/$dlname"; then func_fatal_error "cannot find '$dlname' in '$dir' or '$dir/$objdir'" fi fi ;; *.lo) # Just add the directory containing the .lo file. func_dirname "$file" "" "." dir=$func_dirname_result ;; *) func_warning "'-dlopen' is ignored for non-libtool libraries and objects" continue ;; esac # Get the absolute pathname. absdir=`cd "$dir" && pwd` test -n "$absdir" && dir=$absdir # Now add the directory to shlibpath_var. if eval "test -z \"\$$shlibpath_var\""; then eval "$shlibpath_var=\"\$dir\"" else eval "$shlibpath_var=\"\$dir:\$$shlibpath_var\"" fi done # This variable tells wrapper scripts just to set shlibpath_var # rather than running their programs. libtool_execute_magic=$magic # Check if any of the arguments is a wrapper script. args= for file do case $file in -* | *.la | *.lo ) ;; *) # Do a test to see if this is really a libtool program. if func_ltwrapper_script_p "$file"; then func_source "$file" # Transform arg to wrapped name. file=$progdir/$program elif func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" func_source "$func_ltwrapper_scriptname_result" # Transform arg to wrapped name. file=$progdir/$program fi ;; esac # Quote arguments (to preserve shell metacharacters). func_append_quoted args "$file" done if $opt_dry_run; then # Display what would be done. if test -n "$shlibpath_var"; then eval "\$ECHO \"\$shlibpath_var=\$$shlibpath_var\"" echo "export $shlibpath_var" fi $ECHO "$cmd$args" exit $EXIT_SUCCESS else if test -n "$shlibpath_var"; then # Export the shlibpath_var. eval "export $shlibpath_var" fi # Restore saved environment variables for lt_var in LANG LANGUAGE LC_ALL LC_CTYPE LC_COLLATE LC_MESSAGES do eval "if test \"\${save_$lt_var+set}\" = set; then $lt_var=\$save_$lt_var; export $lt_var else $lt_unset $lt_var fi" done # Now prepare to actually exec the command. exec_cmd=\$cmd$args fi } test execute = "$opt_mode" && func_mode_execute ${1+"$@"} # func_mode_finish arg... func_mode_finish () { $debug_cmd libs= libdirs= admincmds= for opt in "$nonopt" ${1+"$@"} do if test -d "$opt"; then func_append libdirs " $opt" elif test -f "$opt"; then if func_lalib_unsafe_p "$opt"; then func_append libs " $opt" else func_warning "'$opt' is not a valid libtool archive" fi else func_fatal_error "invalid argument '$opt'" fi done if test -n "$libs"; then if test -n "$lt_sysroot"; then sysroot_regex=`$ECHO "$lt_sysroot" | $SED "$sed_make_literal_regex"` sysroot_cmd="s/\([ ']\)$sysroot_regex/\1/g;" else sysroot_cmd= fi # Remove sysroot references if $opt_dry_run; then for lib in $libs; do echo "removing references to $lt_sysroot and '=' prefixes from $lib" done else tmpdir=`func_mktempdir` for lib in $libs; do $SED -e "$sysroot_cmd s/\([ ']-[LR]\)=/\1/g; s/\([ ']\)=/\1/g" $lib \ > $tmpdir/tmp-la mv -f $tmpdir/tmp-la $lib done ${RM}r "$tmpdir" fi fi if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then for libdir in $libdirs; do if test -n "$finish_cmds"; then # Do each command in the finish commands. func_execute_cmds "$finish_cmds" 'admincmds="$admincmds '"$cmd"'"' fi if test -n "$finish_eval"; then # Do the single finish_eval. eval cmds=\"$finish_eval\" $opt_dry_run || eval "$cmds" || func_append admincmds " $cmds" fi done fi # Exit here if they wanted silent mode. $opt_quiet && exit $EXIT_SUCCESS if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then echo "----------------------------------------------------------------------" echo "Libraries have been installed in:" for libdir in $libdirs; do $ECHO " $libdir" done echo echo "If you ever happen to want to link against installed libraries" echo "in a given directory, LIBDIR, you must either use libtool, and" echo "specify the full pathname of the library, or use the '-LLIBDIR'" echo "flag during linking and do at least one of the following:" if test -n "$shlibpath_var"; then echo " - add LIBDIR to the '$shlibpath_var' environment variable" echo " during execution" fi if test -n "$runpath_var"; then echo " - add LIBDIR to the '$runpath_var' environment variable" echo " during linking" fi if test -n "$hardcode_libdir_flag_spec"; then libdir=LIBDIR eval flag=\"$hardcode_libdir_flag_spec\" $ECHO " - use the '$flag' linker flag" fi if test -n "$admincmds"; then $ECHO " - have your system administrator run these commands:$admincmds" fi if test -f /etc/ld.so.conf; then echo " - have your system administrator add LIBDIR to '/etc/ld.so.conf'" fi echo echo "See any operating system documentation about shared libraries for" case $host in solaris2.[6789]|solaris2.1[0-9]) echo "more information, such as the ld(1), crle(1) and ld.so(8) manual" echo "pages." ;; *) echo "more information, such as the ld(1) and ld.so(8) manual pages." ;; esac echo "----------------------------------------------------------------------" fi exit $EXIT_SUCCESS } test finish = "$opt_mode" && func_mode_finish ${1+"$@"} # func_mode_install arg... func_mode_install () { $debug_cmd # There may be an optional sh(1) argument at the beginning of # install_prog (especially on Windows NT). if test "$SHELL" = "$nonopt" || test /bin/sh = "$nonopt" || # Allow the use of GNU shtool's install command. case $nonopt in *shtool*) :;; *) false;; esac then # Aesthetically quote it. func_quote_for_eval "$nonopt" install_prog="$func_quote_for_eval_result " arg=$1 shift else install_prog= arg=$nonopt fi # The real first argument should be the name of the installation program. # Aesthetically quote it. func_quote_for_eval "$arg" func_append install_prog "$func_quote_for_eval_result" install_shared_prog=$install_prog case " $install_prog " in *[\\\ /]cp\ *) install_cp=: ;; *) install_cp=false ;; esac # We need to accept at least all the BSD install flags. dest= files= opts= prev= install_type= isdir=false stripme= no_mode=: for arg do arg2= if test -n "$dest"; then func_append files " $dest" dest=$arg continue fi case $arg in -d) isdir=: ;; -f) if $install_cp; then :; else prev=$arg fi ;; -g | -m | -o) prev=$arg ;; -s) stripme=" -s" continue ;; -*) ;; *) # If the previous option needed an argument, then skip it. if test -n "$prev"; then if test X-m = "X$prev" && test -n "$install_override_mode"; then arg2=$install_override_mode no_mode=false fi prev= else dest=$arg continue fi ;; esac # Aesthetically quote the argument. func_quote_for_eval "$arg" func_append install_prog " $func_quote_for_eval_result" if test -n "$arg2"; then func_quote_for_eval "$arg2" fi func_append install_shared_prog " $func_quote_for_eval_result" done test -z "$install_prog" && \ func_fatal_help "you must specify an install program" test -n "$prev" && \ func_fatal_help "the '$prev' option requires an argument" if test -n "$install_override_mode" && $no_mode; then if $install_cp; then :; else func_quote_for_eval "$install_override_mode" func_append install_shared_prog " -m $func_quote_for_eval_result" fi fi if test -z "$files"; then if test -z "$dest"; then func_fatal_help "no file or destination specified" else func_fatal_help "you must specify a destination" fi fi # Strip any trailing slash from the destination. func_stripname '' '/' "$dest" dest=$func_stripname_result # Check to see that the destination is a directory. test -d "$dest" && isdir=: if $isdir; then destdir=$dest destname= else func_dirname_and_basename "$dest" "" "." destdir=$func_dirname_result destname=$func_basename_result # Not a directory, so check to see that there is only one file specified. set dummy $files; shift test "$#" -gt 1 && \ func_fatal_help "'$dest' is not a directory" fi case $destdir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) for file in $files; do case $file in *.lo) ;; *) func_fatal_help "'$destdir' must be an absolute directory name" ;; esac done ;; esac # This variable tells wrapper scripts just to set variables rather # than running their programs. libtool_install_magic=$magic staticlibs= future_libdirs= current_libdirs= for file in $files; do # Do each installation. case $file in *.$libext) # Do the static libraries later. func_append staticlibs " $file" ;; *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "'$file' is not a valid libtool archive" library_names= old_library= relink_command= func_source "$file" # Add the libdir to current_libdirs if it is the destination. if test "X$destdir" = "X$libdir"; then case "$current_libdirs " in *" $libdir "*) ;; *) func_append current_libdirs " $libdir" ;; esac else # Note the libdir as a future libdir. case "$future_libdirs " in *" $libdir "*) ;; *) func_append future_libdirs " $libdir" ;; esac fi func_dirname "$file" "/" "" dir=$func_dirname_result func_append dir "$objdir" if test -n "$relink_command"; then # Determine the prefix the user has applied to our future dir. inst_prefix_dir=`$ECHO "$destdir" | $SED -e "s%$libdir\$%%"` # Don't allow the user to place us outside of our expected # location b/c this prevents finding dependent libraries that # are installed to the same prefix. # At present, this check doesn't affect windows .dll's that # are installed into $libdir/../bin (currently, that works fine) # but it's something to keep an eye on. test "$inst_prefix_dir" = "$destdir" && \ func_fatal_error "error: cannot install '$file' to a directory not ending in $libdir" if test -n "$inst_prefix_dir"; then # Stick the inst_prefix_dir data into the link command. relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%-inst-prefix-dir $inst_prefix_dir%"` else relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%%"` fi func_warning "relinking '$file'" func_show_eval "$relink_command" \ 'func_fatal_error "error: relink '\''$file'\'' with the above command before installing it"' fi # See the names of the shared library. set dummy $library_names; shift if test -n "$1"; then realname=$1 shift srcname=$realname test -n "$relink_command" && srcname=${realname}T # Install the shared library and build the symlinks. func_show_eval "$install_shared_prog $dir/$srcname $destdir/$realname" \ 'exit $?' tstripme=$stripme case $host_os in cygwin* | mingw* | pw32* | cegcc*) case $realname in *.dll.a) tstripme= ;; esac ;; os2*) case $realname in *_dll.a) tstripme= ;; esac ;; esac if test -n "$tstripme" && test -n "$striplib"; then func_show_eval "$striplib $destdir/$realname" 'exit $?' fi if test "$#" -gt 0; then # Delete the old symlinks, and create new ones. # Try 'ln -sf' first, because the 'ln' binary might depend on # the symlink we replace! Solaris /bin/ln does not understand -f, # so we also need to try rm && ln -s. for linkname do test "$linkname" != "$realname" \ && func_show_eval "(cd $destdir && { $LN_S -f $realname $linkname || { $RM $linkname && $LN_S $realname $linkname; }; })" done fi # Do each command in the postinstall commands. lib=$destdir/$realname func_execute_cmds "$postinstall_cmds" 'exit $?' fi # Install the pseudo-library for information purposes. func_basename "$file" name=$func_basename_result instname=$dir/${name}i func_show_eval "$install_prog $instname $destdir/$name" 'exit $?' # Maybe install the static library, too. test -n "$old_library" && func_append staticlibs " $dir/$old_library" ;; *.lo) # Install (i.e. copy) a libtool object. # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile=$destdir/$destname else func_basename "$file" destfile=$func_basename_result destfile=$destdir/$destfile fi # Deduce the name of the destination old-style object file. case $destfile in *.lo) func_lo2o "$destfile" staticdest=$func_lo2o_result ;; *.$objext) staticdest=$destfile destfile= ;; *) func_fatal_help "cannot copy a libtool object to '$destfile'" ;; esac # Install the libtool object if requested. test -n "$destfile" && \ func_show_eval "$install_prog $file $destfile" 'exit $?' # Install the old object if enabled. if test yes = "$build_old_libs"; then # Deduce the name of the old-style object file. func_lo2o "$file" staticobj=$func_lo2o_result func_show_eval "$install_prog \$staticobj \$staticdest" 'exit $?' fi exit $EXIT_SUCCESS ;; *) # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile=$destdir/$destname else func_basename "$file" destfile=$func_basename_result destfile=$destdir/$destfile fi # If the file is missing, and there is a .exe on the end, strip it # because it is most likely a libtool script we actually want to # install stripped_ext= case $file in *.exe) if test ! -f "$file"; then func_stripname '' '.exe' "$file" file=$func_stripname_result stripped_ext=.exe fi ;; esac # Do a test to see if this is really a libtool program. case $host in *cygwin* | *mingw*) if func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" wrapper=$func_ltwrapper_scriptname_result else func_stripname '' '.exe' "$file" wrapper=$func_stripname_result fi ;; *) wrapper=$file ;; esac if func_ltwrapper_script_p "$wrapper"; then notinst_deplibs= relink_command= func_source "$wrapper" # Check the variables that should have been set. test -z "$generated_by_libtool_version" && \ func_fatal_error "invalid libtool wrapper script '$wrapper'" finalize=: for lib in $notinst_deplibs; do # Check to see that each library is installed. libdir= if test -f "$lib"; then func_source "$lib" fi libfile=$libdir/`$ECHO "$lib" | $SED 's%^.*/%%g'` if test -n "$libdir" && test ! -f "$libfile"; then func_warning "'$lib' has not been installed in '$libdir'" finalize=false fi done relink_command= func_source "$wrapper" outputname= if test no = "$fast_install" && test -n "$relink_command"; then $opt_dry_run || { if $finalize; then tmpdir=`func_mktempdir` func_basename "$file$stripped_ext" file=$func_basename_result outputname=$tmpdir/$file # Replace the output file specification. relink_command=`$ECHO "$relink_command" | $SED 's%@OUTPUT@%'"$outputname"'%g'` $opt_quiet || { func_quote_for_expand "$relink_command" eval "func_echo $func_quote_for_expand_result" } if eval "$relink_command"; then : else func_error "error: relink '$file' with the above command before installing it" $opt_dry_run || ${RM}r "$tmpdir" continue fi file=$outputname else func_warning "cannot relink '$file'" fi } else # Install the binary that we compiled earlier. file=`$ECHO "$file$stripped_ext" | $SED "s%\([^/]*\)$%$objdir/\1%"` fi fi # remove .exe since cygwin /usr/bin/install will append another # one anyway case $install_prog,$host in */usr/bin/install*,*cygwin*) case $file:$destfile in *.exe:*.exe) # this is ok ;; *.exe:*) destfile=$destfile.exe ;; *:*.exe) func_stripname '' '.exe' "$destfile" destfile=$func_stripname_result ;; esac ;; esac func_show_eval "$install_prog\$stripme \$file \$destfile" 'exit $?' $opt_dry_run || if test -n "$outputname"; then ${RM}r "$tmpdir" fi ;; esac done for file in $staticlibs; do func_basename "$file" name=$func_basename_result # Set up the ranlib parameters. oldlib=$destdir/$name func_to_tool_file "$oldlib" func_convert_file_msys_to_w32 tool_oldlib=$func_to_tool_file_result func_show_eval "$install_prog \$file \$oldlib" 'exit $?' if test -n "$stripme" && test -n "$old_striplib"; then func_show_eval "$old_striplib $tool_oldlib" 'exit $?' fi # Do each command in the postinstall commands. func_execute_cmds "$old_postinstall_cmds" 'exit $?' done test -n "$future_libdirs" && \ func_warning "remember to run '$progname --finish$future_libdirs'" if test -n "$current_libdirs"; then # Maybe just do a dry run. $opt_dry_run && current_libdirs=" -n$current_libdirs" exec_cmd='$SHELL "$progpath" $preserve_args --finish$current_libdirs' else exit $EXIT_SUCCESS fi } test install = "$opt_mode" && func_mode_install ${1+"$@"} # func_generate_dlsyms outputname originator pic_p # Extract symbols from dlprefiles and create ${outputname}S.o with # a dlpreopen symbol table. func_generate_dlsyms () { $debug_cmd my_outputname=$1 my_originator=$2 my_pic_p=${3-false} my_prefix=`$ECHO "$my_originator" | $SED 's%[^a-zA-Z0-9]%_%g'` my_dlsyms= if test -n "$dlfiles$dlprefiles" || test no != "$dlself"; then if test -n "$NM" && test -n "$global_symbol_pipe"; then my_dlsyms=${my_outputname}S.c else func_error "not configured to extract global symbols from dlpreopened files" fi fi if test -n "$my_dlsyms"; then case $my_dlsyms in "") ;; *.c) # Discover the nlist of each of the dlfiles. nlist=$output_objdir/$my_outputname.nm func_show_eval "$RM $nlist ${nlist}S ${nlist}T" # Parse the name list into a source file. func_verbose "creating $output_objdir/$my_dlsyms" $opt_dry_run || $ECHO > "$output_objdir/$my_dlsyms" "\ /* $my_dlsyms - symbol resolution table for '$my_outputname' dlsym emulation. */ /* Generated by $PROGRAM (GNU $PACKAGE) $VERSION */ #ifdef __cplusplus extern \"C\" { #endif #if defined __GNUC__ && (((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4)) || (__GNUC__ > 4)) #pragma GCC diagnostic ignored \"-Wstrict-prototypes\" #endif /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined _WIN32 || defined __CYGWIN__ || defined _WIN32_WCE /* DATA imports from DLLs on WIN32 can't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT_DLSYM_CONST #elif defined __osf__ /* This system does not cope well with relocations in const data. */ # define LT_DLSYM_CONST #else # define LT_DLSYM_CONST const #endif #define STREQ(s1, s2) (strcmp ((s1), (s2)) == 0) /* External symbol declarations for the compiler. */\ " if test yes = "$dlself"; then func_verbose "generating symbol list for '$output'" $opt_dry_run || echo ': @PROGRAM@ ' > "$nlist" # Add our own program objects to the symbol list. progfiles=`$ECHO "$objs$old_deplibs" | $SP2NL | $SED "$lo2o" | $NL2SP` for progfile in $progfiles; do func_to_tool_file "$progfile" func_convert_file_msys_to_w32 func_verbose "extracting global C symbols from '$func_to_tool_file_result'" $opt_dry_run || eval "$NM $func_to_tool_file_result | $global_symbol_pipe >> '$nlist'" done if test -n "$exclude_expsyms"; then $opt_dry_run || { eval '$EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi if test -n "$export_symbols_regex"; then $opt_dry_run || { eval '$EGREP -e "$export_symbols_regex" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi # Prepare the list of exported symbols if test -z "$export_symbols"; then export_symbols=$output_objdir/$outputname.exp $opt_dry_run || { $RM $export_symbols eval "$SED -n -e '/^: @PROGRAM@ $/d' -e 's/^.* \(.*\)$/\1/p' "'< "$nlist" > "$export_symbols"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$export_symbols" >> "$output_objdir/$outputname.def"' ;; esac } else $opt_dry_run || { eval "$SED -e 's/\([].[*^$]\)/\\\\\1/g' -e 's/^/ /' -e 's/$/$/'"' < "$export_symbols" > "$output_objdir/$outputname.exp"' eval '$GREP -f "$output_objdir/$outputname.exp" < "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$nlist" >> "$output_objdir/$outputname.def"' ;; esac } fi fi for dlprefile in $dlprefiles; do func_verbose "extracting global C symbols from '$dlprefile'" func_basename "$dlprefile" name=$func_basename_result case $host in *cygwin* | *mingw* | *cegcc* ) # if an import library, we need to obtain dlname if func_win32_import_lib_p "$dlprefile"; then func_tr_sh "$dlprefile" eval "curr_lafile=\$libfile_$func_tr_sh_result" dlprefile_dlbasename= if test -n "$curr_lafile" && func_lalib_p "$curr_lafile"; then # Use subshell, to avoid clobbering current variable values dlprefile_dlname=`source "$curr_lafile" && echo "$dlname"` if test -n "$dlprefile_dlname"; then func_basename "$dlprefile_dlname" dlprefile_dlbasename=$func_basename_result else # no lafile. user explicitly requested -dlpreopen . $sharedlib_from_linklib_cmd "$dlprefile" dlprefile_dlbasename=$sharedlib_from_linklib_result fi fi $opt_dry_run || { if test -n "$dlprefile_dlbasename"; then eval '$ECHO ": $dlprefile_dlbasename" >> "$nlist"' else func_warning "Could not compute DLL name from $name" eval '$ECHO ": $name " >> "$nlist"' fi func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe | $SED -e '/I __imp/d' -e 's/I __nm_/D /;s/_nm__//' >> '$nlist'" } else # not an import lib $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } fi ;; *) $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } ;; esac done $opt_dry_run || { # Make sure we have at least an empty file. test -f "$nlist" || : > "$nlist" if test -n "$exclude_expsyms"; then $EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T $MV "$nlist"T "$nlist" fi # Try sorting and uniquifying the output. if $GREP -v "^: " < "$nlist" | if sort -k 3 /dev/null 2>&1; then sort -k 3 else sort +2 fi | uniq > "$nlist"S; then : else $GREP -v "^: " < "$nlist" > "$nlist"S fi if test -f "$nlist"S; then eval "$global_symbol_to_cdecl"' < "$nlist"S >> "$output_objdir/$my_dlsyms"' else echo '/* NONE */' >> "$output_objdir/$my_dlsyms" fi func_show_eval '$RM "${nlist}I"' if test -n "$global_symbol_to_import"; then eval "$global_symbol_to_import"' < "$nlist"S > "$nlist"I' fi echo >> "$output_objdir/$my_dlsyms" "\ /* The mapping between symbol names and symbols. */ typedef struct { const char *name; void *address; } lt_dlsymlist; extern LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[];\ " if test -s "$nlist"I; then echo >> "$output_objdir/$my_dlsyms" "\ static void lt_syminit(void) { LT_DLSYM_CONST lt_dlsymlist *symbol = lt_${my_prefix}_LTX_preloaded_symbols; for (; symbol->name; ++symbol) {" $SED 's/.*/ if (STREQ (symbol->name, \"&\")) symbol->address = (void *) \&&;/' < "$nlist"I >> "$output_objdir/$my_dlsyms" echo >> "$output_objdir/$my_dlsyms" "\ } }" fi echo >> "$output_objdir/$my_dlsyms" "\ LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[] = { {\"$my_originator\", (void *) 0}," if test -s "$nlist"I; then echo >> "$output_objdir/$my_dlsyms" "\ {\"@INIT@\", (void *) <_syminit}," fi case $need_lib_prefix in no) eval "$global_symbol_to_c_name_address" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; *) eval "$global_symbol_to_c_name_address_lib_prefix" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; esac echo >> "$output_objdir/$my_dlsyms" "\ {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt_${my_prefix}_LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif\ " } # !$opt_dry_run pic_flag_for_symtable= case "$compile_command " in *" -static "*) ;; *) case $host in # compiling the symbol table file with pic_flag works around # a FreeBSD bug that causes programs to crash when -lm is # linked before any other PIC object. But we must not use # pic_flag when linking with -static. The problem exists in # FreeBSD 2.2.6 and is fixed in FreeBSD 3.1. *-*-freebsd2.*|*-*-freebsd3.0*|*-*-freebsdelf3.0*) pic_flag_for_symtable=" $pic_flag -DFREEBSD_WORKAROUND" ;; *-*-hpux*) pic_flag_for_symtable=" $pic_flag" ;; *) $my_pic_p && pic_flag_for_symtable=" $pic_flag" ;; esac ;; esac symtab_cflags= for arg in $LTCFLAGS; do case $arg in -pie | -fpie | -fPIE) ;; *) func_append symtab_cflags " $arg" ;; esac done # Now compile the dynamic symbol file. func_show_eval '(cd $output_objdir && $LTCC$symtab_cflags -c$no_builtin_flag$pic_flag_for_symtable "$my_dlsyms")' 'exit $?' # Clean up the generated files. func_show_eval '$RM "$output_objdir/$my_dlsyms" "$nlist" "${nlist}S" "${nlist}T" "${nlist}I"' # Transform the symbol file into the correct name. symfileobj=$output_objdir/${my_outputname}S.$objext case $host in *cygwin* | *mingw* | *cegcc* ) if test -f "$output_objdir/$my_outputname.def"; then compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` else compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` fi ;; *) compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` ;; esac ;; *) func_fatal_error "unknown suffix for '$my_dlsyms'" ;; esac else # We keep going just in case the user didn't refer to # lt_preloaded_symbols. The linker will fail if global_symbol_pipe # really was required. # Nullify the symbol file. compile_command=`$ECHO "$compile_command" | $SED "s% @SYMFILE@%%"` finalize_command=`$ECHO "$finalize_command" | $SED "s% @SYMFILE@%%"` fi } # func_cygming_gnu_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is a GNU/binutils-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_gnu_implib_p () { $debug_cmd func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_gnu_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $EGREP ' (_head_[A-Za-z0-9_]+_[ad]l*|[A-Za-z0-9_]+_[ad]l*_iname)$'` test -n "$func_cygming_gnu_implib_tmp" } # func_cygming_ms_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is an MS-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_ms_implib_p () { $debug_cmd func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_ms_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $GREP '_NULL_IMPORT_DESCRIPTOR'` test -n "$func_cygming_ms_implib_tmp" } # func_win32_libid arg # return the library type of file 'arg' # # Need a lot of goo to handle *both* DLLs and import libs # Has to be a shell function in order to 'eat' the argument # that is supplied when $file_magic_command is called. # Despite the name, also deal with 64 bit binaries. func_win32_libid () { $debug_cmd win32_libid_type=unknown win32_fileres=`file -L $1 2>/dev/null` case $win32_fileres in *ar\ archive\ import\ library*) # definitely import win32_libid_type="x86 archive import" ;; *ar\ archive*) # could be an import, or static # Keep the egrep pattern in sync with the one in _LT_CHECK_MAGIC_METHOD. if eval $OBJDUMP -f $1 | $SED -e '10q' 2>/dev/null | $EGREP 'file format (pei*-i386(.*architecture: i386)?|pe-arm-wince|pe-x86-64)' >/dev/null; then case $nm_interface in "MS dumpbin") if func_cygming_ms_implib_p "$1" || func_cygming_gnu_implib_p "$1" then win32_nmres=import else win32_nmres= fi ;; *) func_to_tool_file "$1" func_convert_file_msys_to_w32 win32_nmres=`eval $NM -f posix -A \"$func_to_tool_file_result\" | $SED -n -e ' 1,100{ / I /{ s|.*|import| p q } }'` ;; esac case $win32_nmres in import*) win32_libid_type="x86 archive import";; *) win32_libid_type="x86 archive static";; esac fi ;; *DLL*) win32_libid_type="x86 DLL" ;; *executable*) # but shell scripts are "executable" too... case $win32_fileres in *MS\ Windows\ PE\ Intel*) win32_libid_type="x86 DLL" ;; esac ;; esac $ECHO "$win32_libid_type" } # func_cygming_dll_for_implib ARG # # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib () { $debug_cmd sharedlib_from_linklib_result=`$DLLTOOL --identify-strict --identify "$1"` } # func_cygming_dll_for_implib_fallback_core SECTION_NAME LIBNAMEs # # The is the core of a fallback implementation of a # platform-specific function to extract the name of the # DLL associated with the specified import library LIBNAME. # # SECTION_NAME is either .idata$6 or .idata$7, depending # on the platform and compiler that created the implib. # # Echos the name of the DLL associated with the # specified import library. func_cygming_dll_for_implib_fallback_core () { $debug_cmd match_literal=`$ECHO "$1" | $SED "$sed_make_literal_regex"` $OBJDUMP -s --section "$1" "$2" 2>/dev/null | $SED '/^Contents of section '"$match_literal"':/{ # Place marker at beginning of archive member dllname section s/.*/====MARK====/ p d } # These lines can sometimes be longer than 43 characters, but # are always uninteresting /:[ ]*file format pe[i]\{,1\}-/d /^In archive [^:]*:/d # Ensure marker is printed /^====MARK====/p # Remove all lines with less than 43 characters /^.\{43\}/!d # From remaining lines, remove first 43 characters s/^.\{43\}//' | $SED -n ' # Join marker and all lines until next marker into a single line /^====MARK====/ b para H $ b para b :para x s/\n//g # Remove the marker s/^====MARK====// # Remove trailing dots and whitespace s/[\. \t]*$// # Print /./p' | # we now have a list, one entry per line, of the stringified # contents of the appropriate section of all members of the # archive that possess that section. Heuristic: eliminate # all those that have a first or second character that is # a '.' (that is, objdump's representation of an unprintable # character.) This should work for all archives with less than # 0x302f exports -- but will fail for DLLs whose name actually # begins with a literal '.' or a single character followed by # a '.'. # # Of those that remain, print the first one. $SED -e '/^\./d;/^.\./d;q' } # func_cygming_dll_for_implib_fallback ARG # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # # This fallback implementation is for use when $DLLTOOL # does not support the --identify-strict option. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib_fallback () { $debug_cmd if func_cygming_gnu_implib_p "$1"; then # binutils import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$7' "$1"` elif func_cygming_ms_implib_p "$1"; then # ms-generated import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$6' "$1"` else # unknown sharedlib_from_linklib_result= fi } # func_extract_an_archive dir oldlib func_extract_an_archive () { $debug_cmd f_ex_an_ar_dir=$1; shift f_ex_an_ar_oldlib=$1 if test yes = "$lock_old_archive_extraction"; then lockfile=$f_ex_an_ar_oldlib.lock until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done fi func_show_eval "(cd \$f_ex_an_ar_dir && $AR x \"\$f_ex_an_ar_oldlib\")" \ 'stat=$?; rm -f "$lockfile"; exit $stat' if test yes = "$lock_old_archive_extraction"; then $opt_dry_run || rm -f "$lockfile" fi if ($AR t "$f_ex_an_ar_oldlib" | sort | sort -uc >/dev/null 2>&1); then : else func_fatal_error "object name conflicts in archive: $f_ex_an_ar_dir/$f_ex_an_ar_oldlib" fi } # func_extract_archives gentop oldlib ... func_extract_archives () { $debug_cmd my_gentop=$1; shift my_oldlibs=${1+"$@"} my_oldobjs= my_xlib= my_xabs= my_xdir= for my_xlib in $my_oldlibs; do # Extract the objects. case $my_xlib in [\\/]* | [A-Za-z]:[\\/]*) my_xabs=$my_xlib ;; *) my_xabs=`pwd`"/$my_xlib" ;; esac func_basename "$my_xlib" my_xlib=$func_basename_result my_xlib_u=$my_xlib while :; do case " $extracted_archives " in *" $my_xlib_u "*) func_arith $extracted_serial + 1 extracted_serial=$func_arith_result my_xlib_u=lt$extracted_serial-$my_xlib ;; *) break ;; esac done extracted_archives="$extracted_archives $my_xlib_u" my_xdir=$my_gentop/$my_xlib_u func_mkdir_p "$my_xdir" case $host in *-darwin*) func_verbose "Extracting $my_xabs" # Do not bother doing anything if just a dry run $opt_dry_run || { darwin_orig_dir=`pwd` cd $my_xdir || exit $? darwin_archive=$my_xabs darwin_curdir=`pwd` func_basename "$darwin_archive" darwin_base_archive=$func_basename_result darwin_arches=`$LIPO -info "$darwin_archive" 2>/dev/null | $GREP Architectures 2>/dev/null || true` if test -n "$darwin_arches"; then darwin_arches=`$ECHO "$darwin_arches" | $SED -e 's/.*are://'` darwin_arch= func_verbose "$darwin_base_archive has multiple architectures $darwin_arches" for darwin_arch in $darwin_arches; do func_mkdir_p "unfat-$$/$darwin_base_archive-$darwin_arch" $LIPO -thin $darwin_arch -output "unfat-$$/$darwin_base_archive-$darwin_arch/$darwin_base_archive" "$darwin_archive" cd "unfat-$$/$darwin_base_archive-$darwin_arch" func_extract_an_archive "`pwd`" "$darwin_base_archive" cd "$darwin_curdir" $RM "unfat-$$/$darwin_base_archive-$darwin_arch/$darwin_base_archive" done # $darwin_arches ## Okay now we've a bunch of thin objects, gotta fatten them up :) darwin_filelist=`find unfat-$$ -type f -name \*.o -print -o -name \*.lo -print | $SED -e "$sed_basename" | sort -u` darwin_file= darwin_files= for darwin_file in $darwin_filelist; do darwin_files=`find unfat-$$ -name $darwin_file -print | sort | $NL2SP` $LIPO -create -output "$darwin_file" $darwin_files done # $darwin_filelist $RM -rf unfat-$$ cd "$darwin_orig_dir" else cd $darwin_orig_dir func_extract_an_archive "$my_xdir" "$my_xabs" fi # $darwin_arches } # !$opt_dry_run ;; *) func_extract_an_archive "$my_xdir" "$my_xabs" ;; esac my_oldobjs="$my_oldobjs "`find $my_xdir -name \*.$objext -print -o -name \*.lo -print | sort | $NL2SP` done func_extract_archives_result=$my_oldobjs } # func_emit_wrapper [arg=no] # # Emit a libtool wrapper script on stdout. # Don't directly open a file because we may want to # incorporate the script contents within a cygwin/mingw # wrapper executable. Must ONLY be called from within # func_mode_link because it depends on a number of variables # set therein. # # ARG is the value that the WRAPPER_SCRIPT_BELONGS_IN_OBJDIR # variable will take. If 'yes', then the emitted script # will assume that the directory where it is stored is # the $objdir directory. This is a cygwin/mingw-specific # behavior. func_emit_wrapper () { func_emit_wrapper_arg1=${1-no} $ECHO "\ #! $SHELL # $output - temporary wrapper script for $objdir/$outputname # Generated by $PROGRAM (GNU $PACKAGE) $VERSION # # The $output program cannot be directly executed until all the libtool # libraries that it depends on are installed. # # This wrapper script should never be moved out of the build directory. # If it is, it will not operate correctly. # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. sed_quote_subst='$sed_quote_subst' # Be Bourne compatible if test -n \"\${ZSH_VERSION+set}\" && (emulate sh) >/dev/null 2>&1; then emulate sh NULLCMD=: # Zsh 3.x and 4.x performs word splitting on \${1+\"\$@\"}, which # is contrary to our usage. Disable this feature. alias -g '\${1+\"\$@\"}'='\"\$@\"' setopt NO_GLOB_SUBST else case \`(set -o) 2>/dev/null\` in *posix*) set -o posix;; esac fi BIN_SH=xpg4; export BIN_SH # for Tru64 DUALCASE=1; export DUALCASE # for MKS sh # The HP-UX ksh and POSIX shell print the target directory to stdout # if CDPATH is set. (unset CDPATH) >/dev/null 2>&1 && unset CDPATH relink_command=\"$relink_command\" # This environment variable determines our operation mode. if test \"\$libtool_install_magic\" = \"$magic\"; then # install mode needs the following variables: generated_by_libtool_version='$macro_version' notinst_deplibs='$notinst_deplibs' else # When we are sourced in execute mode, \$file and \$ECHO are already set. if test \"\$libtool_execute_magic\" != \"$magic\"; then file=\"\$0\"" qECHO=`$ECHO "$ECHO" | $SED "$sed_quote_subst"` $ECHO "\ # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$1 _LTECHO_EOF' } ECHO=\"$qECHO\" fi # Very basic option parsing. These options are (a) specific to # the libtool wrapper, (b) are identical between the wrapper # /script/ and the wrapper /executable/ that is used only on # windows platforms, and (c) all begin with the string "--lt-" # (application programs are unlikely to have options that match # this pattern). # # There are only two supported options: --lt-debug and # --lt-dump-script. There is, deliberately, no --lt-help. # # The first argument to this parsing function should be the # script's $0 value, followed by "$@". lt_option_debug= func_parse_lt_options () { lt_script_arg0=\$0 shift for lt_opt do case \"\$lt_opt\" in --lt-debug) lt_option_debug=1 ;; --lt-dump-script) lt_dump_D=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%/[^/]*$%%'\` test \"X\$lt_dump_D\" = \"X\$lt_script_arg0\" && lt_dump_D=. lt_dump_F=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%^.*/%%'\` cat \"\$lt_dump_D/\$lt_dump_F\" exit 0 ;; --lt-*) \$ECHO \"Unrecognized --lt- option: '\$lt_opt'\" 1>&2 exit 1 ;; esac done # Print the debug banner immediately: if test -n \"\$lt_option_debug\"; then echo \"$outputname:$output:\$LINENO: libtool wrapper (GNU $PACKAGE) $VERSION\" 1>&2 fi } # Used when --lt-debug. Prints its arguments to stdout # (redirection is the responsibility of the caller) func_lt_dump_args () { lt_dump_args_N=1; for lt_arg do \$ECHO \"$outputname:$output:\$LINENO: newargv[\$lt_dump_args_N]: \$lt_arg\" lt_dump_args_N=\`expr \$lt_dump_args_N + 1\` done } # Core function for launching the target application func_exec_program_core () { " case $host in # Backslashes separate directories on plain windows *-*-mingw | *-*-os2* | *-cegcc*) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"$outputname:$output:\$LINENO: newargv[0]: \$progdir\\\\\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir\\\\\$program\" \${1+\"\$@\"} " ;; *) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"$outputname:$output:\$LINENO: newargv[0]: \$progdir/\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir/\$program\" \${1+\"\$@\"} " ;; esac $ECHO "\ \$ECHO \"\$0: cannot exec \$program \$*\" 1>&2 exit 1 } # A function to encapsulate launching the target application # Strips options in the --lt-* namespace from \$@ and # launches target application with the remaining arguments. func_exec_program () { case \" \$* \" in *\\ --lt-*) for lt_wr_arg do case \$lt_wr_arg in --lt-*) ;; *) set x \"\$@\" \"\$lt_wr_arg\"; shift;; esac shift done ;; esac func_exec_program_core \${1+\"\$@\"} } # Parse options func_parse_lt_options \"\$0\" \${1+\"\$@\"} # Find the directory that this script lives in. thisdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*$%%'\` test \"x\$thisdir\" = \"x\$file\" && thisdir=. # Follow symbolic links until we get to the real thisdir. file=\`ls -ld \"\$file\" | $SED -n 's/.*-> //p'\` while test -n \"\$file\"; do destdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*\$%%'\` # If there was a directory component, then change thisdir. if test \"x\$destdir\" != \"x\$file\"; then case \"\$destdir\" in [\\\\/]* | [A-Za-z]:[\\\\/]*) thisdir=\"\$destdir\" ;; *) thisdir=\"\$thisdir/\$destdir\" ;; esac fi file=\`\$ECHO \"\$file\" | $SED 's%^.*/%%'\` file=\`ls -ld \"\$thisdir/\$file\" | $SED -n 's/.*-> //p'\` done # Usually 'no', except on cygwin/mingw when embedded into # the cwrapper. WRAPPER_SCRIPT_BELONGS_IN_OBJDIR=$func_emit_wrapper_arg1 if test \"\$WRAPPER_SCRIPT_BELONGS_IN_OBJDIR\" = \"yes\"; then # special case for '.' if test \"\$thisdir\" = \".\"; then thisdir=\`pwd\` fi # remove .libs from thisdir case \"\$thisdir\" in *[\\\\/]$objdir ) thisdir=\`\$ECHO \"\$thisdir\" | $SED 's%[\\\\/][^\\\\/]*$%%'\` ;; $objdir ) thisdir=. ;; esac fi # Try to get the absolute directory name. absdir=\`cd \"\$thisdir\" && pwd\` test -n \"\$absdir\" && thisdir=\"\$absdir\" " if test yes = "$fast_install"; then $ECHO "\ program=lt-'$outputname'$exeext progdir=\"\$thisdir/$objdir\" if test ! -f \"\$progdir/\$program\" || { file=\`ls -1dt \"\$progdir/\$program\" \"\$progdir/../\$program\" 2>/dev/null | $SED 1q\`; \\ test \"X\$file\" != \"X\$progdir/\$program\"; }; then file=\"\$\$-\$program\" if test ! -d \"\$progdir\"; then $MKDIR \"\$progdir\" else $RM \"\$progdir/\$file\" fi" $ECHO "\ # relink executable if necessary if test -n \"\$relink_command\"; then if relink_command_output=\`eval \$relink_command 2>&1\`; then : else \$ECHO \"\$relink_command_output\" >&2 $RM \"\$progdir/\$file\" exit 1 fi fi $MV \"\$progdir/\$file\" \"\$progdir/\$program\" 2>/dev/null || { $RM \"\$progdir/\$program\"; $MV \"\$progdir/\$file\" \"\$progdir/\$program\"; } $RM \"\$progdir/\$file\" fi" else $ECHO "\ program='$outputname' progdir=\"\$thisdir/$objdir\" " fi $ECHO "\ if test -f \"\$progdir/\$program\"; then" # fixup the dll searchpath if we need to. # # Fix the DLL searchpath if we need to. Do this before prepending # to shlibpath, because on Windows, both are PATH and uninstalled # libraries must come first. if test -n "$dllsearchpath"; then $ECHO "\ # Add the dll search path components to the executable PATH PATH=$dllsearchpath:\$PATH " fi # Export our shlibpath_var if we have one. if test yes = "$shlibpath_overrides_runpath" && test -n "$shlibpath_var" && test -n "$temp_rpath"; then $ECHO "\ # Add our own library path to $shlibpath_var $shlibpath_var=\"$temp_rpath\$$shlibpath_var\" # Some systems cannot cope with colon-terminated $shlibpath_var # The second colon is a workaround for a bug in BeOS R4 sed $shlibpath_var=\`\$ECHO \"\$$shlibpath_var\" | $SED 's/::*\$//'\` export $shlibpath_var " fi $ECHO "\ if test \"\$libtool_execute_magic\" != \"$magic\"; then # Run the actual program with our arguments. func_exec_program \${1+\"\$@\"} fi else # The program doesn't exist. \$ECHO \"\$0: error: '\$progdir/\$program' does not exist\" 1>&2 \$ECHO \"This script is just a wrapper for \$program.\" 1>&2 \$ECHO \"See the $PACKAGE documentation for more information.\" 1>&2 exit 1 fi fi\ " } # func_emit_cwrapperexe_src # emit the source code for a wrapper executable on stdout # Must ONLY be called from within func_mode_link because # it depends on a number of variable set therein. func_emit_cwrapperexe_src () { cat < #include #ifdef _MSC_VER # include # include # include #else # include # include # ifdef __CYGWIN__ # include # endif #endif #include #include #include #include #include #include #include #include #define STREQ(s1, s2) (strcmp ((s1), (s2)) == 0) /* declarations of non-ANSI functions */ #if defined __MINGW32__ # ifdef __STRICT_ANSI__ int _putenv (const char *); # endif #elif defined __CYGWIN__ # ifdef __STRICT_ANSI__ char *realpath (const char *, char *); int putenv (char *); int setenv (const char *, const char *, int); # endif /* #elif defined other_platform || defined ... */ #endif /* portability defines, excluding path handling macros */ #if defined _MSC_VER # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv # define S_IXUSR _S_IEXEC #elif defined __MINGW32__ # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv #elif defined __CYGWIN__ # define HAVE_SETENV # define FOPEN_WB "wb" /* #elif defined other platforms ... */ #endif #if defined PATH_MAX # define LT_PATHMAX PATH_MAX #elif defined MAXPATHLEN # define LT_PATHMAX MAXPATHLEN #else # define LT_PATHMAX 1024 #endif #ifndef S_IXOTH # define S_IXOTH 0 #endif #ifndef S_IXGRP # define S_IXGRP 0 #endif /* path handling portability macros */ #ifndef DIR_SEPARATOR # define DIR_SEPARATOR '/' # define PATH_SEPARATOR ':' #endif #if defined _WIN32 || defined __MSDOS__ || defined __DJGPP__ || \ defined __OS2__ # define HAVE_DOS_BASED_FILE_SYSTEM # define FOPEN_WB "wb" # ifndef DIR_SEPARATOR_2 # define DIR_SEPARATOR_2 '\\' # endif # ifndef PATH_SEPARATOR_2 # define PATH_SEPARATOR_2 ';' # endif #endif #ifndef DIR_SEPARATOR_2 # define IS_DIR_SEPARATOR(ch) ((ch) == DIR_SEPARATOR) #else /* DIR_SEPARATOR_2 */ # define IS_DIR_SEPARATOR(ch) \ (((ch) == DIR_SEPARATOR) || ((ch) == DIR_SEPARATOR_2)) #endif /* DIR_SEPARATOR_2 */ #ifndef PATH_SEPARATOR_2 # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR) #else /* PATH_SEPARATOR_2 */ # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR_2) #endif /* PATH_SEPARATOR_2 */ #ifndef FOPEN_WB # define FOPEN_WB "w" #endif #ifndef _O_BINARY # define _O_BINARY 0 #endif #define XMALLOC(type, num) ((type *) xmalloc ((num) * sizeof(type))) #define XFREE(stale) do { \ if (stale) { free (stale); stale = 0; } \ } while (0) #if defined LT_DEBUGWRAPPER static int lt_debug = 1; #else static int lt_debug = 0; #endif const char *program_name = "libtool-wrapper"; /* in case xstrdup fails */ void *xmalloc (size_t num); char *xstrdup (const char *string); const char *base_name (const char *name); char *find_executable (const char *wrapper); char *chase_symlinks (const char *pathspec); int make_executable (const char *path); int check_executable (const char *path); char *strendzap (char *str, const char *pat); void lt_debugprintf (const char *file, int line, const char *fmt, ...); void lt_fatal (const char *file, int line, const char *message, ...); static const char *nonnull (const char *s); static const char *nonempty (const char *s); void lt_setenv (const char *name, const char *value); char *lt_extend_str (const char *orig_value, const char *add, int to_end); void lt_update_exe_path (const char *name, const char *value); void lt_update_lib_path (const char *name, const char *value); char **prepare_spawn (char **argv); void lt_dump_script (FILE *f); EOF cat <= 0) && (st.st_mode & (S_IXUSR | S_IXGRP | S_IXOTH))) return 1; else return 0; } int make_executable (const char *path) { int rval = 0; struct stat st; lt_debugprintf (__FILE__, __LINE__, "(make_executable): %s\n", nonempty (path)); if ((!path) || (!*path)) return 0; if (stat (path, &st) >= 0) { rval = chmod (path, st.st_mode | S_IXOTH | S_IXGRP | S_IXUSR); } return rval; } /* Searches for the full path of the wrapper. Returns newly allocated full path name if found, NULL otherwise Does not chase symlinks, even on platforms that support them. */ char * find_executable (const char *wrapper) { int has_slash = 0; const char *p; const char *p_next; /* static buffer for getcwd */ char tmp[LT_PATHMAX + 1]; size_t tmp_len; char *concat_name; lt_debugprintf (__FILE__, __LINE__, "(find_executable): %s\n", nonempty (wrapper)); if ((wrapper == NULL) || (*wrapper == '\0')) return NULL; /* Absolute path? */ #if defined HAVE_DOS_BASED_FILE_SYSTEM if (isalpha ((unsigned char) wrapper[0]) && wrapper[1] == ':') { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } else { #endif if (IS_DIR_SEPARATOR (wrapper[0])) { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } #if defined HAVE_DOS_BASED_FILE_SYSTEM } #endif for (p = wrapper; *p; p++) if (*p == '/') { has_slash = 1; break; } if (!has_slash) { /* no slashes; search PATH */ const char *path = getenv ("PATH"); if (path != NULL) { for (p = path; *p; p = p_next) { const char *q; size_t p_len; for (q = p; *q; q++) if (IS_PATH_SEPARATOR (*q)) break; p_len = (size_t) (q - p); p_next = (*q == '\0' ? q : q + 1); if (p_len == 0) { /* empty path: current directory */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); } else { concat_name = XMALLOC (char, p_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, p, p_len); concat_name[p_len] = '/'; strcpy (concat_name + p_len + 1, wrapper); } if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } } /* not found in PATH; assume curdir */ } /* Relative path | not found in path: prepend cwd */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); return NULL; } char * chase_symlinks (const char *pathspec) { #ifndef S_ISLNK return xstrdup (pathspec); #else char buf[LT_PATHMAX]; struct stat s; char *tmp_pathspec = xstrdup (pathspec); char *p; int has_symlinks = 0; while (strlen (tmp_pathspec) && !has_symlinks) { lt_debugprintf (__FILE__, __LINE__, "checking path component for symlinks: %s\n", tmp_pathspec); if (lstat (tmp_pathspec, &s) == 0) { if (S_ISLNK (s.st_mode) != 0) { has_symlinks = 1; break; } /* search backwards for last DIR_SEPARATOR */ p = tmp_pathspec + strlen (tmp_pathspec) - 1; while ((p > tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) p--; if ((p == tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) { /* no more DIR_SEPARATORS left */ break; } *p = '\0'; } else { lt_fatal (__FILE__, __LINE__, "error accessing file \"%s\": %s", tmp_pathspec, nonnull (strerror (errno))); } } XFREE (tmp_pathspec); if (!has_symlinks) { return xstrdup (pathspec); } tmp_pathspec = realpath (pathspec, buf); if (tmp_pathspec == 0) { lt_fatal (__FILE__, __LINE__, "could not follow symlinks for %s", pathspec); } return xstrdup (tmp_pathspec); #endif } char * strendzap (char *str, const char *pat) { size_t len, patlen; assert (str != NULL); assert (pat != NULL); len = strlen (str); patlen = strlen (pat); if (patlen <= len) { str += len - patlen; if (STREQ (str, pat)) *str = '\0'; } return str; } void lt_debugprintf (const char *file, int line, const char *fmt, ...) { va_list args; if (lt_debug) { (void) fprintf (stderr, "%s:%s:%d: ", program_name, file, line); va_start (args, fmt); (void) vfprintf (stderr, fmt, args); va_end (args); } } static void lt_error_core (int exit_status, const char *file, int line, const char *mode, const char *message, va_list ap) { fprintf (stderr, "%s:%s:%d: %s: ", program_name, file, line, mode); vfprintf (stderr, message, ap); fprintf (stderr, ".\n"); if (exit_status >= 0) exit (exit_status); } void lt_fatal (const char *file, int line, const char *message, ...) { va_list ap; va_start (ap, message); lt_error_core (EXIT_FAILURE, file, line, "FATAL", message, ap); va_end (ap); } static const char * nonnull (const char *s) { return s ? s : "(null)"; } static const char * nonempty (const char *s) { return (s && !*s) ? "(empty)" : nonnull (s); } void lt_setenv (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_setenv) setting '%s' to '%s'\n", nonnull (name), nonnull (value)); { #ifdef HAVE_SETENV /* always make a copy, for consistency with !HAVE_SETENV */ char *str = xstrdup (value); setenv (name, str, 1); #else size_t len = strlen (name) + 1 + strlen (value) + 1; char *str = XMALLOC (char, len); sprintf (str, "%s=%s", name, value); if (putenv (str) != EXIT_SUCCESS) { XFREE (str); } #endif } } char * lt_extend_str (const char *orig_value, const char *add, int to_end) { char *new_value; if (orig_value && *orig_value) { size_t orig_value_len = strlen (orig_value); size_t add_len = strlen (add); new_value = XMALLOC (char, add_len + orig_value_len + 1); if (to_end) { strcpy (new_value, orig_value); strcpy (new_value + orig_value_len, add); } else { strcpy (new_value, add); strcpy (new_value + add_len, orig_value); } } else { new_value = xstrdup (add); } return new_value; } void lt_update_exe_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_exe_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); /* some systems can't cope with a ':'-terminated path #' */ size_t len = strlen (new_value); while ((len > 0) && IS_PATH_SEPARATOR (new_value[len-1])) { new_value[--len] = '\0'; } lt_setenv (name, new_value); XFREE (new_value); } } void lt_update_lib_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_lib_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); lt_setenv (name, new_value); XFREE (new_value); } } EOF case $host_os in mingw*) cat <<"EOF" /* Prepares an argument vector before calling spawn(). Note that spawn() does not by itself call the command interpreter (getenv ("COMSPEC") != NULL ? getenv ("COMSPEC") : ({ OSVERSIONINFO v; v.dwOSVersionInfoSize = sizeof(OSVERSIONINFO); GetVersionEx(&v); v.dwPlatformId == VER_PLATFORM_WIN32_NT; }) ? "cmd.exe" : "command.com"). Instead it simply concatenates the arguments, separated by ' ', and calls CreateProcess(). We must quote the arguments since Win32 CreateProcess() interprets characters like ' ', '\t', '\\', '"' (but not '<' and '>') in a special way: - Space and tab are interpreted as delimiters. They are not treated as delimiters if they are surrounded by double quotes: "...". - Unescaped double quotes are removed from the input. Their only effect is that within double quotes, space and tab are treated like normal characters. - Backslashes not followed by double quotes are not special. - But 2*n+1 backslashes followed by a double quote become n backslashes followed by a double quote (n >= 0): \" -> " \\\" -> \" \\\\\" -> \\" */ #define SHELL_SPECIAL_CHARS "\"\\ \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" #define SHELL_SPACE_CHARS " \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" char ** prepare_spawn (char **argv) { size_t argc; char **new_argv; size_t i; /* Count number of arguments. */ for (argc = 0; argv[argc] != NULL; argc++) ; /* Allocate new argument vector. */ new_argv = XMALLOC (char *, argc + 1); /* Put quoted arguments into the new argument vector. */ for (i = 0; i < argc; i++) { const char *string = argv[i]; if (string[0] == '\0') new_argv[i] = xstrdup ("\"\""); else if (strpbrk (string, SHELL_SPECIAL_CHARS) != NULL) { int quote_around = (strpbrk (string, SHELL_SPACE_CHARS) != NULL); size_t length; unsigned int backslashes; const char *s; char *quoted_string; char *p; length = 0; backslashes = 0; if (quote_around) length++; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') length += backslashes + 1; length++; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) length += backslashes + 1; quoted_string = XMALLOC (char, length + 1); p = quoted_string; backslashes = 0; if (quote_around) *p++ = '"'; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') { unsigned int j; for (j = backslashes + 1; j > 0; j--) *p++ = '\\'; } *p++ = c; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) { unsigned int j; for (j = backslashes; j > 0; j--) *p++ = '\\'; *p++ = '"'; } *p = '\0'; new_argv[i] = quoted_string; } else new_argv[i] = (char *) string; } new_argv[argc] = NULL; return new_argv; } EOF ;; esac cat <<"EOF" void lt_dump_script (FILE* f) { EOF func_emit_wrapper yes | $SED -n -e ' s/^\(.\{79\}\)\(..*\)/\1\ \2/ h s/\([\\"]\)/\\\1/g s/$/\\n/ s/\([^\n]*\).*/ fputs ("\1", f);/p g D' cat <<"EOF" } EOF } # end: func_emit_cwrapperexe_src # func_win32_import_lib_p ARG # True if ARG is an import lib, as indicated by $file_magic_cmd func_win32_import_lib_p () { $debug_cmd case `eval $file_magic_cmd \"\$1\" 2>/dev/null | $SED -e 10q` in *import*) : ;; *) false ;; esac } # func_suncc_cstd_abi # !!ONLY CALL THIS FOR SUN CC AFTER $compile_command IS FULLY EXPANDED!! # Several compiler flags select an ABI that is incompatible with the # Cstd library. Avoid specifying it if any are in CXXFLAGS. func_suncc_cstd_abi () { $debug_cmd case " $compile_command " in *" -compat=g "*|*\ -std=c++[0-9][0-9]\ *|*" -library=stdcxx4 "*|*" -library=stlport4 "*) suncc_use_cstd_abi=no ;; *) suncc_use_cstd_abi=yes ;; esac } # func_mode_link arg... func_mode_link () { $debug_cmd case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) # It is impossible to link a dll without this setting, and # we shouldn't force the makefile maintainer to figure out # what system we are compiling for in order to pass an extra # flag for every libtool invocation. # allow_undefined=no # FIXME: Unfortunately, there are problems with the above when trying # to make a dll that has undefined symbols, in which case not # even a static library is built. For now, we need to specify # -no-undefined on the libtool link line when we can be certain # that all symbols are satisfied, otherwise we get a static library. allow_undefined=yes ;; *) allow_undefined=yes ;; esac libtool_args=$nonopt base_compile="$nonopt $@" compile_command=$nonopt finalize_command=$nonopt compile_rpath= finalize_rpath= compile_shlibpath= finalize_shlibpath= convenience= old_convenience= deplibs= old_deplibs= compiler_flags= linker_flags= dllsearchpath= lib_search_path=`pwd` inst_prefix_dir= new_inherited_linker_flags= avoid_version=no bindir= dlfiles= dlprefiles= dlself=no export_dynamic=no export_symbols= export_symbols_regex= generated= libobjs= ltlibs= module=no no_install=no objs= os2dllname= non_pic_objects= precious_files_regex= prefer_static_libs=no preload=false prev= prevarg= release= rpath= xrpath= perm_rpath= temp_rpath= thread_safe=no vinfo= vinfo_number=no weak_libs= single_module=$wl-single_module func_infer_tag $base_compile # We need to know -static, to get the right output filenames. for arg do case $arg in -shared) test yes != "$build_libtool_libs" \ && func_fatal_configuration "cannot build a shared library" build_old_libs=no break ;; -all-static | -static | -static-libtool-libs) case $arg in -all-static) if test yes = "$build_libtool_libs" && test -z "$link_static_flag"; then func_warning "complete static linking is impossible in this configuration" fi if test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; -static) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=built ;; -static-libtool-libs) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; esac build_libtool_libs=no build_old_libs=yes break ;; esac done # See if our shared archives depend on static archives. test -n "$old_archive_from_new_cmds" && build_old_libs=yes # Go through the arguments, transforming them on the way. while test "$#" -gt 0; do arg=$1 shift func_quote_for_eval "$arg" qarg=$func_quote_for_eval_unquoted_result func_append libtool_args " $func_quote_for_eval_result" # If the previous option needs an argument, assign it. if test -n "$prev"; then case $prev in output) func_append compile_command " @OUTPUT@" func_append finalize_command " @OUTPUT@" ;; esac case $prev in bindir) bindir=$arg prev= continue ;; dlfiles|dlprefiles) $preload || { # Add the symbol object into the linking commands. func_append compile_command " @SYMFILE@" func_append finalize_command " @SYMFILE@" preload=: } case $arg in *.la | *.lo) ;; # We handle these cases below. force) if test no = "$dlself"; then dlself=needless export_dynamic=yes fi prev= continue ;; self) if test dlprefiles = "$prev"; then dlself=yes elif test dlfiles = "$prev" && test yes != "$dlopen_self"; then dlself=yes else dlself=needless export_dynamic=yes fi prev= continue ;; *) if test dlfiles = "$prev"; then func_append dlfiles " $arg" else func_append dlprefiles " $arg" fi prev= continue ;; esac ;; expsyms) export_symbols=$arg test -f "$arg" \ || func_fatal_error "symbol file '$arg' does not exist" prev= continue ;; expsyms_regex) export_symbols_regex=$arg prev= continue ;; framework) case $host in *-*-darwin*) case "$deplibs " in *" $qarg.ltframework "*) ;; *) func_append deplibs " $qarg.ltframework" # this is fixed later ;; esac ;; esac prev= continue ;; inst_prefix) inst_prefix_dir=$arg prev= continue ;; mllvm) # Clang does not use LLVM to link, so we can simply discard any # '-mllvm $arg' options when doing the link step. prev= continue ;; objectlist) if test -f "$arg"; then save_arg=$arg moreargs= for fil in `cat "$save_arg"` do # func_append moreargs " $fil" arg=$fil # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test none = "$pic_object" && test none = "$non_pic_object"; then func_fatal_error "cannot find name of object for '$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result if test none != "$pic_object"; then # Prepend the subdirectory the object is found in. pic_object=$xdir$pic_object if test dlfiles = "$prev"; then if test yes = "$build_libtool_libs" && test yes = "$dlopen_support"; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test dlprefiles = "$prev"; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg=$pic_object fi # Non-PIC object. if test none != "$non_pic_object"; then # Prepend the subdirectory the object is found in. non_pic_object=$xdir$non_pic_object # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test none = "$pic_object"; then arg=$non_pic_object fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object=$pic_object func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "'$arg' is not a valid libtool object" fi fi done else func_fatal_error "link input file '$arg' does not exist" fi arg=$save_arg prev= continue ;; os2dllname) os2dllname=$arg prev= continue ;; precious_regex) precious_files_regex=$arg prev= continue ;; release) release=-$arg prev= continue ;; rpath | xrpath) # We need an absolute path. case $arg in [\\/]* | [A-Za-z]:[\\/]*) ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac if test rpath = "$prev"; then case "$rpath " in *" $arg "*) ;; *) func_append rpath " $arg" ;; esac else case "$xrpath " in *" $arg "*) ;; *) func_append xrpath " $arg" ;; esac fi prev= continue ;; shrext) shrext_cmds=$arg prev= continue ;; weak) func_append weak_libs " $arg" prev= continue ;; xcclinker) func_append linker_flags " $qarg" func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xcompiler) func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xlinker) func_append linker_flags " $qarg" func_append compiler_flags " $wl$qarg" prev= func_append compile_command " $wl$qarg" func_append finalize_command " $wl$qarg" continue ;; *) eval "$prev=\"\$arg\"" prev= continue ;; esac fi # test -n "$prev" prevarg=$arg case $arg in -all-static) if test -n "$link_static_flag"; then # See comment for -static flag below, for more details. func_append compile_command " $link_static_flag" func_append finalize_command " $link_static_flag" fi continue ;; -allow-undefined) # FIXME: remove this flag sometime in the future. func_fatal_error "'-allow-undefined' must not be used because it is the default" ;; -avoid-version) avoid_version=yes continue ;; -bindir) prev=bindir continue ;; -dlopen) prev=dlfiles continue ;; -dlpreopen) prev=dlprefiles continue ;; -export-dynamic) export_dynamic=yes continue ;; -export-symbols | -export-symbols-regex) if test -n "$export_symbols" || test -n "$export_symbols_regex"; then func_fatal_error "more than one -exported-symbols argument is not allowed" fi if test X-export-symbols = "X$arg"; then prev=expsyms else prev=expsyms_regex fi continue ;; -framework) prev=framework continue ;; -inst-prefix-dir) prev=inst_prefix continue ;; # The native IRIX linker understands -LANG:*, -LIST:* and -LNO:* # so, if we see these flags be careful not to treat them like -L -L[A-Z][A-Z]*:*) case $with_gcc/$host in no/*-*-irix* | /*-*-irix*) func_append compile_command " $arg" func_append finalize_command " $arg" ;; esac continue ;; -L*) func_stripname "-L" '' "$arg" if test -z "$func_stripname_result"; then if test "$#" -gt 0; then func_fatal_error "require no space between '-L' and '$1'" else func_fatal_error "need path for '-L' option" fi fi func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) absdir=`cd "$dir" && pwd` test -z "$absdir" && \ func_fatal_error "cannot determine absolute directory name of '$dir'" dir=$absdir ;; esac case "$deplibs " in *" -L$dir "* | *" $arg "*) # Will only happen for absolute or sysroot arguments ;; *) # Preserve sysroot, but never include relative directories case $dir in [\\/]* | [A-Za-z]:[\\/]* | =*) func_append deplibs " $arg" ;; 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*-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype test X-lc = "X$arg" && continue ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work test X-lc = "X$arg" && continue ;; esac elif test X-lc_r = "X$arg"; then case $host in *-*-openbsd* | *-*-freebsd* | *-*-dragonfly* | *-*-bitrig*) # Do not include libc_r directly, use -pthread flag. continue ;; esac fi func_append deplibs " $arg" continue ;; -mllvm) prev=mllvm continue ;; -module) module=yes continue ;; # Tru64 UNIX uses -model [arg] to determine the layout of C++ # classes, name mangling, and exception handling. # Darwin uses the -arch flag to determine output architecture. -model|-arch|-isysroot|--sysroot) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" prev=xcompiler continue ;; -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" case "$new_inherited_linker_flags " in *" $arg "*) ;; * ) func_append new_inherited_linker_flags " $arg" ;; esac continue ;; -multi_module) single_module=$wl-multi_module continue ;; -no-fast-install) fast_install=no continue ;; -no-install) case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-darwin* | *-cegcc*) # The PATH hackery in wrapper scripts is required on Windows # and Darwin in order for the loader to find any dlls it needs. func_warning "'-no-install' is ignored for $host" func_warning "assuming '-no-fast-install' instead" fast_install=no ;; *) no_install=yes ;; esac continue ;; -no-undefined) allow_undefined=no continue ;; -objectlist) prev=objectlist continue ;; -os2dllname) prev=os2dllname continue ;; -o) prev=output ;; -precious-files-regex) prev=precious_regex continue ;; -release) prev=release continue ;; -rpath) prev=rpath continue ;; -R) prev=xrpath continue ;; -R*) func_stripname '-R' '' "$arg" dir=$func_stripname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; =*) func_stripname '=' '' "$dir" dir=$lt_sysroot$func_stripname_result ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac continue ;; -shared) # The effects of -shared are defined in a previous loop. continue ;; -shrext) prev=shrext continue ;; -static | -static-libtool-libs) # The effects of -static are defined in a previous loop. # We used to do the same as -all-static on platforms that # didn't have a PIC flag, but the assumption that the effects # would be equivalent was wrong. It would break on at least # Digital Unix and AIX. continue ;; -thread-safe) thread_safe=yes continue ;; -version-info) prev=vinfo continue ;; -version-number) prev=vinfo vinfo_number=yes continue ;; -weak) prev=weak continue ;; -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result arg= save_ifs=$IFS; IFS=, for flag in $args; do IFS=$save_ifs func_quote_for_eval "$flag" func_append arg " $func_quote_for_eval_result" func_append compiler_flags " $func_quote_for_eval_result" done IFS=$save_ifs func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Wl,*) func_stripname '-Wl,' '' "$arg" args=$func_stripname_result arg= save_ifs=$IFS; IFS=, for flag in $args; do IFS=$save_ifs func_quote_for_eval "$flag" func_append arg " $wl$func_quote_for_eval_result" func_append compiler_flags " $wl$func_quote_for_eval_result" func_append linker_flags " $func_quote_for_eval_result" done IFS=$save_ifs func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Xcompiler) prev=xcompiler continue ;; -Xlinker) prev=xlinker continue ;; -XCClinker) prev=xcclinker continue ;; # -msg_* for osf cc -msg_*) func_quote_for_eval "$arg" arg=$func_quote_for_eval_result ;; # Flags to be passed through unchanged, with rationale: # -64, -mips[0-9] enable 64-bit mode for the SGI compiler # -r[0-9][0-9]* specify processor for the SGI compiler # -xarch=*, -xtarget=* enable 64-bit mode for the Sun compiler # +DA*, +DD* enable 64-bit mode for the HP compiler # -q* compiler args for the IBM compiler # -m*, -t[45]*, -txscale* architecture-specific flags for GCC # -F/path path to uninstalled frameworks, gcc on darwin # -p, -pg, --coverage, -fprofile-* profiling flags for GCC # -fstack-protector* stack protector flags for GCC # @file GCC response files # -tp=* Portland pgcc target processor selection # --sysroot=* for sysroot support # -O*, -g*, -flto*, -fwhopr*, -fuse-linker-plugin GCC link-time optimization # -stdlib=* select c++ std lib with clang -64|-mips[0-9]|-r[0-9][0-9]*|-xarch=*|-xtarget=*|+DA*|+DD*|-q*|-m*| \ -t[45]*|-txscale*|-p|-pg|--coverage|-fprofile-*|-F*|@*|-tp=*|--sysroot=*| \ -O*|-g*|-flto*|-fwhopr*|-fuse-linker-plugin|-fstack-protector*|-stdlib=*) func_quote_for_eval "$arg" arg=$func_quote_for_eval_result func_append compile_command " $arg" func_append finalize_command " $arg" func_append compiler_flags " $arg" continue ;; -Z*) if test os2 = "`expr $host : '.*\(os2\)'`"; then # OS/2 uses -Zxxx to specify OS/2-specific options compiler_flags="$compiler_flags $arg" func_append compile_command " $arg" func_append finalize_command " $arg" case $arg in -Zlinker | -Zstack) prev=xcompiler ;; esac continue else # Otherwise treat like 'Some other compiler flag' below func_quote_for_eval "$arg" arg=$func_quote_for_eval_result fi ;; # Some other compiler flag. -* | +*) func_quote_for_eval "$arg" arg=$func_quote_for_eval_result ;; *.$objext) # A standard object. func_append objs " $arg" ;; *.lo) # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test none = "$pic_object" && test none = "$non_pic_object"; then func_fatal_error "cannot find name of object for '$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result test none = "$pic_object" || { # Prepend the subdirectory the object is found in. pic_object=$xdir$pic_object if test dlfiles = "$prev"; then if test yes = "$build_libtool_libs" && test yes = "$dlopen_support"; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test dlprefiles = "$prev"; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg=$pic_object } # Non-PIC object. if test none != "$non_pic_object"; then # Prepend the subdirectory the object is found in. non_pic_object=$xdir$non_pic_object # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test none = "$pic_object"; then arg=$non_pic_object fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object=$pic_object func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "'$arg' is not a valid libtool object" fi fi ;; *.$libext) # An archive. func_append deplibs " $arg" func_append old_deplibs " $arg" continue ;; *.la) # A libtool-controlled library. func_resolve_sysroot "$arg" if test dlfiles = "$prev"; then # This library was specified with -dlopen. func_append dlfiles " $func_resolve_sysroot_result" prev= elif test dlprefiles = "$prev"; then # The library was specified with -dlpreopen. func_append dlprefiles " $func_resolve_sysroot_result" prev= else func_append deplibs " $func_resolve_sysroot_result" fi continue ;; # Some other compiler argument. *) # Unknown arguments in both finalize_command and compile_command need # to be aesthetically quoted because they are evaled later. func_quote_for_eval "$arg" arg=$func_quote_for_eval_result ;; esac # arg # Now actually substitute the argument into the commands. if test -n "$arg"; then func_append compile_command " $arg" func_append finalize_command " $arg" fi done # argument parsing loop test -n "$prev" && \ func_fatal_help "the '$prevarg' option requires an argument" if test yes = "$export_dynamic" && test -n "$export_dynamic_flag_spec"; then eval arg=\"$export_dynamic_flag_spec\" func_append compile_command " $arg" func_append finalize_command " $arg" fi oldlibs= # calculate the name of the file, without its directory func_basename "$output" outputname=$func_basename_result libobjs_save=$libobjs if test -n "$shlibpath_var"; then # get the directories listed in $shlibpath_var eval shlib_search_path=\`\$ECHO \"\$$shlibpath_var\" \| \$SED \'s/:/ /g\'\` else shlib_search_path= fi eval sys_lib_search_path=\"$sys_lib_search_path_spec\" eval sys_lib_dlsearch_path=\"$sys_lib_dlsearch_path_spec\" # Definition is injected by LT_CONFIG during libtool generation. func_munge_path_list sys_lib_dlsearch_path "$LT_SYS_LIBRARY_PATH" func_dirname "$output" "/" "" output_objdir=$func_dirname_result$objdir func_to_tool_file "$output_objdir/" tool_output_objdir=$func_to_tool_file_result # Create the object directory. func_mkdir_p "$output_objdir" # Determine the type of output case $output in "") func_fatal_help "you must specify an output file" ;; *.$libext) linkmode=oldlib ;; *.lo | *.$objext) linkmode=obj ;; *.la) linkmode=lib ;; *) linkmode=prog ;; # Anything else should be a program. esac specialdeplibs= libs= # Find all interdependent deplibs by searching for libraries # that are linked more than once (e.g. -la -lb -la) for deplib in $deplibs; do if $opt_preserve_dup_deps; then case "$libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append libs " $deplib" done if test lib = "$linkmode"; then libs="$predeps $libs $compiler_lib_search_path $postdeps" # Compute libraries that are listed more than once in $predeps # $postdeps and mark them as special (i.e., whose duplicates are # not to be eliminated). pre_post_deps= if $opt_duplicate_compiler_generated_deps; then for pre_post_dep in $predeps $postdeps; do case "$pre_post_deps " in *" $pre_post_dep "*) func_append specialdeplibs " $pre_post_deps" ;; esac func_append pre_post_deps " $pre_post_dep" done fi pre_post_deps= fi deplibs= newdependency_libs= newlib_search_path= need_relink=no # whether we're linking any uninstalled libtool libraries notinst_deplibs= # not-installed libtool libraries notinst_path= # paths that contain not-installed libtool libraries case $linkmode in lib) passes="conv dlpreopen link" for file in $dlfiles $dlprefiles; do case $file in *.la) ;; *) func_fatal_help "libraries can '-dlopen' only libtool libraries: $file" ;; esac done ;; prog) compile_deplibs= finalize_deplibs= alldeplibs=false newdlfiles= newdlprefiles= passes="conv scan dlopen dlpreopen link" ;; *) passes="conv" ;; esac for pass in $passes; do # The preopen pass in lib mode reverses $deplibs; put it back here # so that -L comes before libs that need it for instance... if test lib,link = "$linkmode,$pass"; then ## FIXME: Find the place where the list is rebuilt in the wrong ## order, and fix it there properly tmp_deplibs= for deplib in $deplibs; do tmp_deplibs="$deplib $tmp_deplibs" done deplibs=$tmp_deplibs fi if test lib,link = "$linkmode,$pass" || test prog,scan = "$linkmode,$pass"; then libs=$deplibs deplibs= fi if test prog = "$linkmode"; then case $pass in dlopen) libs=$dlfiles ;; dlpreopen) libs=$dlprefiles ;; link) libs="$deplibs %DEPLIBS% $dependency_libs" ;; esac fi if test lib,dlpreopen = "$linkmode,$pass"; then # Collect and forward deplibs of preopened libtool libs for lib in $dlprefiles; do # Ignore non-libtool-libs dependency_libs= func_resolve_sysroot "$lib" case $lib in *.la) func_source "$func_resolve_sysroot_result" ;; esac # Collect preopened libtool deplibs, except any this library # has declared as weak libs for deplib in $dependency_libs; do func_basename "$deplib" deplib_base=$func_basename_result case " $weak_libs " in *" $deplib_base "*) ;; *) func_append deplibs " $deplib" ;; esac done done libs=$dlprefiles fi if test dlopen = "$pass"; then # Collect dlpreopened libraries save_deplibs=$deplibs deplibs= fi for deplib in $libs; do lib= found=false case $deplib in -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append compiler_flags " $deplib" if test lib = "$linkmode"; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -l*) if test lib != "$linkmode" && test prog != "$linkmode"; then func_warning "'-l' is ignored for archives/objects" continue fi func_stripname '-l' '' "$deplib" name=$func_stripname_result if test lib = "$linkmode"; then searchdirs="$newlib_search_path $lib_search_path $compiler_lib_search_dirs $sys_lib_search_path $shlib_search_path" else searchdirs="$newlib_search_path $lib_search_path $sys_lib_search_path $shlib_search_path" fi for searchdir in $searchdirs; do for search_ext in .la $std_shrext .so .a; do # Search the libtool library lib=$searchdir/lib$name$search_ext if test -f "$lib"; then if test .la = "$search_ext"; then found=: else found=false fi break 2 fi done done if $found; then # deplib is a libtool library # If $allow_libtool_libs_with_static_runtimes && $deplib is a stdlib, # We need to do some special things here, and not later. if test yes = "$allow_libtool_libs_with_static_runtimes"; then case " $predeps $postdeps " in *" $deplib "*) if func_lalib_p "$lib"; then library_names= old_library= func_source "$lib" for l in $old_library $library_names; do ll=$l done if test "X$ll" = "X$old_library"; then # only static version available found=false func_dirname "$lib" "" "." ladir=$func_dirname_result lib=$ladir/$old_library if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test lib = "$linkmode" && newdependency_libs="$deplib $newdependency_libs" fi continue fi fi ;; *) ;; esac fi else # deplib doesn't seem to be a libtool library if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test lib = "$linkmode" && newdependency_libs="$deplib $newdependency_libs" fi continue fi ;; # -l *.ltframework) if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" if test lib = "$linkmode"; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -L*) case $linkmode in lib) deplibs="$deplib $deplibs" test conv = "$pass" && continue newdependency_libs="$deplib $newdependency_libs" func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; prog) if test conv = "$pass"; then deplibs="$deplib $deplibs" continue fi if test scan = "$pass"; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; *) func_warning "'-L' is ignored for archives/objects" ;; esac # linkmode continue ;; # -L -R*) if test link = "$pass"; then func_stripname '-R' '' "$deplib" func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # Make sure the xrpath contains only unique directories. case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac fi deplibs="$deplib $deplibs" continue ;; *.la) func_resolve_sysroot "$deplib" lib=$func_resolve_sysroot_result ;; *.$libext) if test conv = "$pass"; then deplibs="$deplib $deplibs" continue fi case $linkmode in lib) # Linking convenience modules into shared libraries is allowed, # but linking other static libraries is non-portable. case " $dlpreconveniencelibs " in *" $deplib "*) ;; *) valid_a_lib=false case $deplibs_check_method in match_pattern*) set dummy $deplibs_check_method; shift match_pattern_regex=`expr "$deplibs_check_method" : "$1 \(.*\)"` if eval "\$ECHO \"$deplib\"" 2>/dev/null | $SED 10q \ | $EGREP "$match_pattern_regex" > /dev/null; then valid_a_lib=: fi ;; pass_all) valid_a_lib=: ;; esac if $valid_a_lib; then echo $ECHO "*** Warning: Linking the shared library $output against the" $ECHO "*** static library $deplib is not portable!" deplibs="$deplib $deplibs" else echo $ECHO "*** Warning: Trying to link with static lib archive $deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because the file extensions .$libext of this argument makes me believe" echo "*** that it is just a static archive that I should not use here." fi ;; esac continue ;; prog) if test link != "$pass"; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi continue ;; esac # linkmode ;; # *.$libext *.lo | *.$objext) if test conv = "$pass"; then deplibs="$deplib $deplibs" elif test prog = "$linkmode"; then if test dlpreopen = "$pass" || test yes != "$dlopen_support" || test no = "$build_libtool_libs"; then # If there is no dlopen support or we're linking statically, # we need to preload. func_append newdlprefiles " $deplib" compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append newdlfiles " $deplib" fi fi continue ;; %DEPLIBS%) alldeplibs=: continue ;; esac # case $deplib $found || test -f "$lib" \ || func_fatal_error "cannot find the library '$lib' or unhandled argument '$deplib'" # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$lib" \ || func_fatal_error "'$lib' is not a valid libtool archive" func_dirname "$lib" "" "." ladir=$func_dirname_result dlname= dlopen= dlpreopen= libdir= library_names= old_library= inherited_linker_flags= # If the library was installed with an old release of libtool, # it will not redefine variables installed, or shouldnotlink installed=yes shouldnotlink=no avoidtemprpath= # Read the .la file func_source "$lib" # Convert "-framework foo" to "foo.ltframework" if test -n "$inherited_linker_flags"; then tmp_inherited_linker_flags=`$ECHO "$inherited_linker_flags" | $SED 's/-framework \([^ $]*\)/\1.ltframework/g'` for tmp_inherited_linker_flag in $tmp_inherited_linker_flags; do case " $new_inherited_linker_flags " in *" $tmp_inherited_linker_flag "*) ;; *) func_append new_inherited_linker_flags " $tmp_inherited_linker_flag";; esac done fi dependency_libs=`$ECHO " $dependency_libs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` if test lib,link = "$linkmode,$pass" || test prog,scan = "$linkmode,$pass" || { test prog != "$linkmode" && test lib != "$linkmode"; }; then test -n "$dlopen" && func_append dlfiles " $dlopen" test -n "$dlpreopen" && func_append dlprefiles " $dlpreopen" fi if test conv = "$pass"; then # Only check for convenience libraries deplibs="$lib $deplibs" if test -z "$libdir"; then if test -z "$old_library"; then func_fatal_error "cannot find name of link library for '$lib'" fi # It is a libtool convenience library, so add in its objects. func_append convenience " $ladir/$objdir/$old_library" func_append old_convenience " $ladir/$objdir/$old_library" elif test prog != "$linkmode" && test lib != "$linkmode"; then func_fatal_error "'$lib' is not a convenience library" fi tmp_libs= for deplib in $dependency_libs; do deplibs="$deplib $deplibs" if $opt_preserve_dup_deps; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done continue fi # $pass = conv # Get the name of the library we link against. linklib= if test -n "$old_library" && { test yes = "$prefer_static_libs" || test built,no = "$prefer_static_libs,$installed"; }; then linklib=$old_library else for l in $old_library $library_names; do linklib=$l done fi if test -z "$linklib"; then func_fatal_error "cannot find name of link library for '$lib'" fi # This library was specified with -dlopen. if test dlopen = "$pass"; then test -z "$libdir" \ && func_fatal_error "cannot -dlopen a convenience library: '$lib'" if test -z "$dlname" || test yes != "$dlopen_support" || test no = "$build_libtool_libs" then # If there is no dlname, no dlopen support or we're linking # statically, we need to preload. We also need to preload any # dependent libraries so libltdl's deplib preloader doesn't # bomb out in the load deplibs phase. func_append dlprefiles " $lib $dependency_libs" else func_append newdlfiles " $lib" fi continue fi # $pass = dlopen # We need an absolute path. case $ladir in [\\/]* | [A-Za-z]:[\\/]*) abs_ladir=$ladir ;; *) abs_ladir=`cd "$ladir" && pwd` if test -z "$abs_ladir"; then func_warning "cannot determine absolute directory name of '$ladir'" func_warning "passing it literally to the linker, although it might fail" abs_ladir=$ladir fi ;; esac func_basename "$lib" laname=$func_basename_result # Find the relevant object directory and library name. if test yes = "$installed"; then if test ! -f "$lt_sysroot$libdir/$linklib" && test -f "$abs_ladir/$linklib"; then func_warning "library '$lib' was moved." dir=$ladir absdir=$abs_ladir libdir=$abs_ladir else dir=$lt_sysroot$libdir absdir=$lt_sysroot$libdir fi test yes = "$hardcode_automatic" && avoidtemprpath=yes else if test ! -f "$ladir/$objdir/$linklib" && test -f "$abs_ladir/$linklib"; then dir=$ladir absdir=$abs_ladir # Remove this search path later func_append notinst_path " $abs_ladir" else dir=$ladir/$objdir absdir=$abs_ladir/$objdir # Remove this search path later func_append notinst_path " $abs_ladir" fi fi # $installed = yes func_stripname 'lib' '.la' "$laname" name=$func_stripname_result # This library was specified with -dlpreopen. if test dlpreopen = "$pass"; then if test -z "$libdir" && test prog = "$linkmode"; then func_fatal_error "only libraries may -dlpreopen a convenience library: '$lib'" fi case $host in # special handling for platforms with PE-DLLs. *cygwin* | *mingw* | *cegcc* ) # Linker will automatically link against shared library if both # static and shared are present. Therefore, ensure we extract # symbols from the import library if a shared library is present # (otherwise, the dlopen module name will be incorrect). We do # this by putting the import library name into $newdlprefiles. # We recover the dlopen module name by 'saving' the la file # name in a special purpose variable, and (later) extracting the # dlname from the la file. if test -n "$dlname"; then func_tr_sh "$dir/$linklib" eval "libfile_$func_tr_sh_result=\$abs_ladir/\$laname" func_append newdlprefiles " $dir/$linklib" else func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" fi ;; * ) # Prefer using a static library (so that no silly _DYNAMIC symbols # are required to link). if test -n "$old_library"; then func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" # Otherwise, use the dlname, so that lt_dlopen finds it. elif test -n "$dlname"; then func_append newdlprefiles " $dir/$dlname" else func_append newdlprefiles " $dir/$linklib" fi ;; esac fi # $pass = dlpreopen if test -z "$libdir"; then # Link the convenience library if test lib = "$linkmode"; then deplibs="$dir/$old_library $deplibs" elif test prog,link = "$linkmode,$pass"; then compile_deplibs="$dir/$old_library $compile_deplibs" finalize_deplibs="$dir/$old_library $finalize_deplibs" else deplibs="$lib $deplibs" # used for prog,scan pass fi continue fi if test prog = "$linkmode" && test link != "$pass"; then func_append newlib_search_path " $ladir" deplibs="$lib $deplibs" linkalldeplibs=false if test no != "$link_all_deplibs" || test -z "$library_names" || test no = "$build_libtool_libs"; then linkalldeplibs=: fi tmp_libs= for deplib in $dependency_libs; do case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; esac # Need to link against all dependency_libs? if $linkalldeplibs; then deplibs="$deplib $deplibs" else # Need to hardcode shared library paths # or/and link against static libraries newdependency_libs="$deplib $newdependency_libs" fi if $opt_preserve_dup_deps; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done # for deplib continue fi # $linkmode = prog... if test prog,link = "$linkmode,$pass"; then if test -n "$library_names" && { { test no = "$prefer_static_libs" || test built,yes = "$prefer_static_libs,$installed"; } || test -z "$old_library"; }; then # We need to hardcode the library path if test -n "$shlibpath_var" && test -z "$avoidtemprpath"; then # Make sure the rpath contains only unique directories. case $temp_rpath: in *"$absdir:"*) ;; *) func_append temp_rpath "$absdir:" ;; esac fi # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi # $linkmode,$pass = prog,link... if $alldeplibs && { test pass_all = "$deplibs_check_method" || { test yes = "$build_libtool_libs" && test -n "$library_names"; }; }; then # We only need to search for static libraries continue fi fi link_static=no # Whether the deplib will be linked statically use_static_libs=$prefer_static_libs if test built = "$use_static_libs" && test yes = "$installed"; then use_static_libs=no fi if test -n "$library_names" && { test no = "$use_static_libs" || test -z "$old_library"; }; then case $host in *cygwin* | *mingw* | *cegcc* | *os2*) # No point in relinking DLLs because paths are not encoded func_append notinst_deplibs " $lib" need_relink=no ;; *) if test no = "$installed"; then func_append notinst_deplibs " $lib" need_relink=yes fi ;; esac # This is a shared library # Warn about portability, can't link against -module's on some # systems (darwin). Don't bleat about dlopened modules though! dlopenmodule= for dlpremoduletest in $dlprefiles; do if test "X$dlpremoduletest" = "X$lib"; then dlopenmodule=$dlpremoduletest break fi done if test -z "$dlopenmodule" && test yes = "$shouldnotlink" && test link = "$pass"; then echo if test prog = "$linkmode"; then $ECHO "*** Warning: Linking the executable $output against the loadable module" else $ECHO "*** Warning: Linking the shared library $output against the loadable module" fi $ECHO "*** $linklib is not portable!" fi if test lib = "$linkmode" && test yes = "$hardcode_into_libs"; then # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi if test -n "$old_archive_from_expsyms_cmds"; then # figure out the soname set dummy $library_names shift realname=$1 shift libname=`eval "\\$ECHO \"$libname_spec\""` # use dlname if we got it. it's perfectly good, no? if test -n "$dlname"; then soname=$dlname elif test -n "$soname_spec"; then # bleh windows case $host in *cygwin* | mingw* | *cegcc* | *os2*) func_arith $current - $age major=$func_arith_result versuffix=-$major ;; esac eval soname=\"$soname_spec\" else soname=$realname fi # Make a new name for the extract_expsyms_cmds to use soroot=$soname func_basename "$soroot" soname=$func_basename_result func_stripname 'lib' '.dll' "$soname" newlib=libimp-$func_stripname_result.a # If the library has no export list, then create one now if test -f "$output_objdir/$soname-def"; then : else func_verbose "extracting exported symbol list from '$soname'" func_execute_cmds "$extract_expsyms_cmds" 'exit $?' fi # Create $newlib if test -f "$output_objdir/$newlib"; then :; else func_verbose "generating import library for '$soname'" func_execute_cmds "$old_archive_from_expsyms_cmds" 'exit $?' fi # make sure the library variables are pointing to the new library dir=$output_objdir linklib=$newlib fi # test -n "$old_archive_from_expsyms_cmds" if test prog = "$linkmode" || test relink != "$opt_mode"; then add_shlibpath= add_dir= add= lib_linked=yes case $hardcode_action in immediate | unsupported) if test no = "$hardcode_direct"; then add=$dir/$linklib case $host in *-*-sco3.2v5.0.[024]*) add_dir=-L$dir ;; *-*-sysv4*uw2*) add_dir=-L$dir ;; *-*-sysv5OpenUNIX* | *-*-sysv5UnixWare7.[01].[10]* | \ *-*-unixware7*) add_dir=-L$dir ;; *-*-darwin* ) # if the lib is a (non-dlopened) module then we cannot # link against it, someone is ignoring the earlier warnings if /usr/bin/file -L $add 2> /dev/null | $GREP ": [^:]* bundle" >/dev/null; then if test "X$dlopenmodule" != "X$lib"; then $ECHO "*** Warning: lib $linklib is a module, not a shared library" if test -z "$old_library"; then echo echo "*** And there doesn't seem to be a static archive available" echo "*** The link will probably fail, sorry" else add=$dir/$old_library fi elif test -n "$old_library"; then add=$dir/$old_library fi fi esac elif test no = "$hardcode_minus_L"; then case $host in *-*-sunos*) add_shlibpath=$dir ;; esac add_dir=-L$dir add=-l$name elif test no = "$hardcode_shlibpath_var"; then add_shlibpath=$dir add=-l$name else lib_linked=no fi ;; relink) if test yes = "$hardcode_direct" && test no = "$hardcode_direct_absolute"; then add=$dir/$linklib elif test yes = "$hardcode_minus_L"; then add_dir=-L$absdir # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add=-l$name elif test yes = "$hardcode_shlibpath_var"; then add_shlibpath=$dir add=-l$name else lib_linked=no fi ;; *) lib_linked=no ;; esac if test yes != "$lib_linked"; then func_fatal_configuration "unsupported hardcode properties" fi if test -n "$add_shlibpath"; then case :$compile_shlibpath: in *":$add_shlibpath:"*) ;; *) func_append compile_shlibpath "$add_shlibpath:" ;; esac fi if test prog = "$linkmode"; then test -n "$add_dir" && compile_deplibs="$add_dir $compile_deplibs" test -n "$add" && compile_deplibs="$add $compile_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" if test yes != "$hardcode_direct" && test yes != "$hardcode_minus_L" && test yes = "$hardcode_shlibpath_var"; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac fi fi fi if test prog = "$linkmode" || test relink = "$opt_mode"; then add_shlibpath= add_dir= add= # Finalize command for both is simple: just hardcode it. if test yes = "$hardcode_direct" && test no = "$hardcode_direct_absolute"; then add=$libdir/$linklib elif test yes = "$hardcode_minus_L"; then add_dir=-L$libdir add=-l$name elif test yes = "$hardcode_shlibpath_var"; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac add=-l$name elif test yes = "$hardcode_automatic"; then if test -n "$inst_prefix_dir" && test -f "$inst_prefix_dir$libdir/$linklib"; then add=$inst_prefix_dir$libdir/$linklib else add=$libdir/$linklib fi else # We cannot seem to hardcode it, guess we'll fake it. add_dir=-L$libdir # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add=-l$name fi if test prog = "$linkmode"; then test -n "$add_dir" && finalize_deplibs="$add_dir $finalize_deplibs" test -n "$add" && finalize_deplibs="$add $finalize_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" fi fi elif test prog = "$linkmode"; then # Here we assume that one of hardcode_direct or hardcode_minus_L # is not unsupported. This is valid on all known static and # shared platforms. if test unsupported != "$hardcode_direct"; then test -n "$old_library" && linklib=$old_library compile_deplibs="$dir/$linklib $compile_deplibs" finalize_deplibs="$dir/$linklib $finalize_deplibs" else compile_deplibs="-l$name -L$dir $compile_deplibs" finalize_deplibs="-l$name -L$dir $finalize_deplibs" fi elif test yes = "$build_libtool_libs"; then # Not a shared library if test pass_all != "$deplibs_check_method"; then # We're trying link a shared library against a static one # but the system doesn't support it. # Just print a warning and add the library to dependency_libs so # that the program can be linked against the static library. echo $ECHO "*** Warning: This system cannot link to static lib archive $lib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have." if test yes = "$module"; then echo "*** But as you try to build a module library, libtool will still create " echo "*** a static module, that should work as long as the dlopening application" echo "*** is linked with the -dlopen flag to resolve symbols at runtime." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using 'nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** 'nm' from GNU binutils and a full rebuild may help." fi if test no = "$build_old_libs"; then build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi else deplibs="$dir/$old_library $deplibs" link_static=yes fi fi # link shared/static library? if test lib = "$linkmode"; then if test -n "$dependency_libs" && { test yes != "$hardcode_into_libs" || test yes = "$build_old_libs" || test yes = "$link_static"; }; then # Extract -R from dependency_libs temp_deplibs= for libdir in $dependency_libs; do case $libdir in -R*) func_stripname '-R' '' "$libdir" temp_xrpath=$func_stripname_result case " $xrpath " in *" $temp_xrpath "*) ;; *) func_append xrpath " $temp_xrpath";; esac;; *) func_append temp_deplibs " $libdir";; esac done dependency_libs=$temp_deplibs fi func_append newlib_search_path " $absdir" # Link against this library test no = "$link_static" && newdependency_libs="$abs_ladir/$laname $newdependency_libs" # ... and its dependency_libs tmp_libs= for deplib in $dependency_libs; do newdependency_libs="$deplib $newdependency_libs" case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result";; *) func_resolve_sysroot "$deplib" ;; esac if $opt_preserve_dup_deps; then case "$tmp_libs " in *" $func_resolve_sysroot_result "*) func_append specialdeplibs " $func_resolve_sysroot_result" ;; esac fi func_append tmp_libs " $func_resolve_sysroot_result" done if test no != "$link_all_deplibs"; then # Add the search paths of all dependency libraries for deplib in $dependency_libs; do path= case $deplib in -L*) path=$deplib ;; *.la) func_resolve_sysroot "$deplib" deplib=$func_resolve_sysroot_result func_dirname "$deplib" "" "." dir=$func_dirname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) absdir=$dir ;; *) absdir=`cd "$dir" && pwd` if test -z "$absdir"; then func_warning "cannot determine absolute directory name of '$dir'" absdir=$dir fi ;; esac if $GREP "^installed=no" $deplib > /dev/null; then case $host in *-*-darwin*) depdepl= eval deplibrary_names=`$SED -n -e 's/^library_names=\(.*\)$/\1/p' $deplib` if test -n "$deplibrary_names"; then for tmp in $deplibrary_names; do depdepl=$tmp done if test -f "$absdir/$objdir/$depdepl"; then depdepl=$absdir/$objdir/$depdepl darwin_install_name=`$OTOOL -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` if test -z "$darwin_install_name"; then darwin_install_name=`$OTOOL64 -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` fi func_append compiler_flags " $wl-dylib_file $wl$darwin_install_name:$depdepl" func_append linker_flags " -dylib_file $darwin_install_name:$depdepl" path= fi fi ;; *) path=-L$absdir/$objdir ;; esac else eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $deplib` test -z "$libdir" && \ func_fatal_error "'$deplib' is not a valid libtool archive" test "$absdir" != "$libdir" && \ func_warning "'$deplib' seems to be moved" path=-L$absdir fi ;; esac case " $deplibs " in *" $path "*) ;; *) deplibs="$path $deplibs" ;; esac done fi # link_all_deplibs != no fi # linkmode = lib done # for deplib in $libs if test link = "$pass"; then if test prog = "$linkmode"; then compile_deplibs="$new_inherited_linker_flags $compile_deplibs" finalize_deplibs="$new_inherited_linker_flags $finalize_deplibs" else compiler_flags="$compiler_flags "`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` fi fi dependency_libs=$newdependency_libs if test dlpreopen = "$pass"; then # Link the dlpreopened libraries before other libraries for deplib in $save_deplibs; do deplibs="$deplib $deplibs" done fi if test dlopen != "$pass"; then test conv = "$pass" || { # Make sure lib_search_path contains only unique directories. lib_search_path= for dir in $newlib_search_path; do case "$lib_search_path " in *" $dir "*) ;; *) func_append lib_search_path " $dir" ;; esac done newlib_search_path= } if test prog,link = "$linkmode,$pass"; then vars="compile_deplibs finalize_deplibs" else vars=deplibs fi for var in $vars dependency_libs; do # Add libraries to $var in reverse order eval tmp_libs=\"\$$var\" new_libs= for deplib in $tmp_libs; do # FIXME: Pedantically, this is the right thing to do, so # that some nasty dependency loop isn't accidentally # broken: #new_libs="$deplib $new_libs" # Pragmatically, this seems to cause very few problems in # practice: case $deplib in -L*) new_libs="$deplib $new_libs" ;; -R*) ;; *) # And here is the reason: when a library appears more # than once as an explicit dependence of a library, or # is implicitly linked in more than once by the # compiler, it is considered special, and multiple # occurrences thereof are not removed. Compare this # with having the same library being listed as a # dependency of multiple other libraries: in this case, # we know (pedantically, we assume) the library does not # need to be listed more than once, so we keep only the # last copy. This is not always right, but it is rare # enough that we require users that really mean to play # such unportable linking tricks to link the library # using -Wl,-lname, so that libtool does not consider it # for duplicate removal. case " $specialdeplibs " in *" $deplib "*) new_libs="$deplib $new_libs" ;; *) case " $new_libs " in *" $deplib "*) ;; *) new_libs="$deplib $new_libs" ;; esac ;; esac ;; esac done tmp_libs= for deplib in $new_libs; do case $deplib in -L*) case " $tmp_libs " in *" $deplib "*) ;; *) func_append tmp_libs " $deplib" ;; esac ;; *) func_append tmp_libs " $deplib" ;; esac done eval $var=\"$tmp_libs\" done # for var fi # Add Sun CC postdeps if required: test CXX = "$tagname" && { case $host_os in linux*) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C++ 5.9 func_suncc_cstd_abi if test no != "$suncc_use_cstd_abi"; then func_append postdeps ' -library=Cstd -library=Crun' fi ;; esac ;; solaris*) func_cc_basename "$CC" case $func_cc_basename_result in CC* | sunCC*) func_suncc_cstd_abi if test no != "$suncc_use_cstd_abi"; then func_append postdeps ' -library=Cstd -library=Crun' fi ;; esac ;; esac } # Last step: remove runtime libs from dependency_libs # (they stay in deplibs) tmp_libs= for i in $dependency_libs; do case " $predeps $postdeps $compiler_lib_search_path " in *" $i "*) i= ;; esac if test -n "$i"; then func_append tmp_libs " $i" fi done dependency_libs=$tmp_libs done # for pass if test prog = "$linkmode"; then dlfiles=$newdlfiles fi if test prog = "$linkmode" || test lib = "$linkmode"; then dlprefiles=$newdlprefiles fi case $linkmode in oldlib) if test -n "$dlfiles$dlprefiles" || test no != "$dlself"; then func_warning "'-dlopen' is ignored for archives" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "'-l' and '-L' are ignored for archives" ;; esac test -n "$rpath" && \ func_warning "'-rpath' is ignored for archives" test -n "$xrpath" && \ func_warning "'-R' is ignored for archives" test -n "$vinfo" && \ func_warning "'-version-info/-version-number' is ignored for archives" test -n "$release" && \ func_warning "'-release' is ignored for archives" test -n "$export_symbols$export_symbols_regex" && \ func_warning "'-export-symbols' is ignored for archives" # Now set the variables for building old libraries. build_libtool_libs=no oldlibs=$output func_append objs "$old_deplibs" ;; lib) # Make sure we only generate libraries of the form 'libNAME.la'. case $outputname in lib*) func_stripname 'lib' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" ;; *) test no = "$module" \ && func_fatal_help "libtool library '$output' must begin with 'lib'" if test no != "$need_lib_prefix"; then # Add the "lib" prefix for modules if required func_stripname '' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" else func_stripname '' '.la' "$outputname" libname=$func_stripname_result fi ;; esac if test -n "$objs"; then if test pass_all != "$deplibs_check_method"; then func_fatal_error "cannot build libtool library '$output' from non-libtool objects on this host:$objs" else echo $ECHO "*** Warning: Linking the shared library $output against the non-libtool" $ECHO "*** objects $objs is not portable!" func_append libobjs " $objs" fi fi test no = "$dlself" \ || func_warning "'-dlopen self' is ignored for libtool libraries" set dummy $rpath shift test 1 -lt "$#" \ && func_warning "ignoring multiple '-rpath's for a libtool library" install_libdir=$1 oldlibs= if test -z "$rpath"; then if test yes = "$build_libtool_libs"; then # Building a libtool convenience library. # Some compilers have problems with a '.al' extension so # convenience libraries should have the same extension an # archive normally would. oldlibs="$output_objdir/$libname.$libext $oldlibs" build_libtool_libs=convenience build_old_libs=yes fi test -n "$vinfo" && \ func_warning "'-version-info/-version-number' is ignored for convenience libraries" test -n "$release" && \ func_warning "'-release' is ignored for convenience libraries" else # Parse the version information argument. save_ifs=$IFS; IFS=: set dummy $vinfo 0 0 0 shift IFS=$save_ifs test -n "$7" && \ func_fatal_help "too many parameters to '-version-info'" # convert absolute version numbers to libtool ages # this retains compatibility with .la files and attempts # to make the code below a bit more comprehensible case $vinfo_number in yes) number_major=$1 number_minor=$2 number_revision=$3 # # There are really only two kinds -- those that # use the current revision as the major version # and those that subtract age and use age as # a minor version. But, then there is irix # that has an extra 1 added just for fun # case $version_type in # correct linux to gnu/linux during the next big refactor darwin|freebsd-elf|linux|osf|windows|none) func_arith $number_major + $number_minor current=$func_arith_result age=$number_minor revision=$number_revision ;; freebsd-aout|qnx|sunos) current=$number_major revision=$number_minor age=0 ;; irix|nonstopux) func_arith $number_major + $number_minor current=$func_arith_result age=$number_minor revision=$number_minor lt_irix_increment=no ;; esac ;; no) current=$1 revision=$2 age=$3 ;; esac # Check that each of the things are valid numbers. case $current in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "CURRENT '$current' must be a nonnegative integer" func_fatal_error "'$vinfo' is not valid version information" ;; esac case $revision in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "REVISION '$revision' must be a nonnegative integer" func_fatal_error "'$vinfo' is not valid version information" ;; esac case $age in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "AGE '$age' must be a nonnegative integer" func_fatal_error "'$vinfo' is not valid version information" ;; esac if test "$age" -gt "$current"; then func_error "AGE '$age' is greater than the current interface number '$current'" func_fatal_error "'$vinfo' is not valid version information" fi # Calculate the version variables. major= versuffix= verstring= case $version_type in none) ;; darwin) # Like Linux, but with the current version available in # verstring for coding it into the library header func_arith $current - $age major=.$func_arith_result versuffix=$major.$age.$revision # Darwin ld doesn't like 0 for these options... func_arith $current + 1 minor_current=$func_arith_result xlcverstring="$wl-compatibility_version $wl$minor_current $wl-current_version $wl$minor_current.$revision" verstring="-compatibility_version $minor_current -current_version $minor_current.$revision" # On Darwin other compilers case $CC in nagfor*) verstring="$wl-compatibility_version $wl$minor_current $wl-current_version $wl$minor_current.$revision" ;; *) verstring="-compatibility_version $minor_current -current_version $minor_current.$revision" ;; esac ;; freebsd-aout) major=.$current versuffix=.$current.$revision ;; freebsd-elf) func_arith $current - $age major=.$func_arith_result versuffix=$major.$age.$revision ;; irix | nonstopux) if test no = "$lt_irix_increment"; then func_arith $current - $age else func_arith $current - $age + 1 fi major=$func_arith_result case $version_type in nonstopux) verstring_prefix=nonstopux ;; *) verstring_prefix=sgi ;; esac verstring=$verstring_prefix$major.$revision # Add in all the interfaces that we are compatible with. loop=$revision while test 0 -ne "$loop"; do func_arith $revision - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring=$verstring_prefix$major.$iface:$verstring done # Before this point, $major must not contain '.'. major=.$major versuffix=$major.$revision ;; linux) # correct to gnu/linux during the next big refactor func_arith $current - $age major=.$func_arith_result versuffix=$major.$age.$revision ;; osf) func_arith $current - $age major=.$func_arith_result versuffix=.$current.$age.$revision verstring=$current.$age.$revision # Add in all the interfaces that we are compatible with. loop=$age while test 0 -ne "$loop"; do func_arith $current - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring=$verstring:$iface.0 done # Make executables depend on our current version. func_append verstring ":$current.0" ;; qnx) major=.$current versuffix=.$current ;; sco) major=.$current versuffix=.$current ;; sunos) major=.$current versuffix=.$current.$revision ;; windows) # Use '-' rather than '.', since we only want one # extension on DOS 8.3 file systems. func_arith $current - $age major=$func_arith_result versuffix=-$major ;; *) func_fatal_configuration "unknown library version type '$version_type'" ;; esac # Clear the version info if we defaulted, and they specified a release. if test -z "$vinfo" && test -n "$release"; then major= case $version_type in darwin) # we can't check for "0.0" in archive_cmds due to quoting # problems, so we reset it completely verstring= ;; *) verstring=0.0 ;; esac if test no = "$need_version"; then versuffix= else versuffix=.0.0 fi fi # Remove version info from name if versioning should be avoided if test yes,no = "$avoid_version,$need_version"; then major= versuffix= verstring= fi # Check to see if the archive will have undefined symbols. if test yes = "$allow_undefined"; then if test unsupported = "$allow_undefined_flag"; then if test yes = "$build_old_libs"; then func_warning "undefined symbols not allowed in $host shared libraries; building static only" build_libtool_libs=no else func_fatal_error "can't build $host shared library unless -no-undefined is specified" fi fi else # Don't allow undefined symbols. allow_undefined_flag=$no_undefined_flag fi fi func_generate_dlsyms "$libname" "$libname" : func_append libobjs " $symfileobj" test " " = "$libobjs" && libobjs= if test relink != "$opt_mode"; then # Remove our outputs, but don't remove object files since they # may have been created when compiling PIC objects. removelist= tempremovelist=`$ECHO "$output_objdir/*"` for p in $tempremovelist; do case $p in *.$objext | *.gcno) ;; $output_objdir/$outputname | $output_objdir/$libname.* | $output_objdir/$libname$release.*) if test -n "$precious_files_regex"; then if $ECHO "$p" | $EGREP -e "$precious_files_regex" >/dev/null 2>&1 then continue fi fi func_append removelist " $p" ;; *) ;; esac done test -n "$removelist" && \ func_show_eval "${RM}r \$removelist" fi # Now set the variables for building old libraries. if test yes = "$build_old_libs" && test convenience != "$build_libtool_libs"; then func_append oldlibs " $output_objdir/$libname.$libext" # Transform .lo files to .o files. oldobjs="$objs "`$ECHO "$libobjs" | $SP2NL | $SED "/\.$libext$/d; $lo2o" | $NL2SP` fi # Eliminate all temporary directories. #for path in $notinst_path; do # lib_search_path=`$ECHO "$lib_search_path " | $SED "s% $path % %g"` # deplibs=`$ECHO "$deplibs " | $SED "s% -L$path % %g"` # dependency_libs=`$ECHO "$dependency_libs " | $SED "s% -L$path % %g"` #done if test -n "$xrpath"; then # If the user specified any rpath flags, then add them. temp_xrpath= for libdir in $xrpath; do func_replace_sysroot "$libdir" func_append temp_xrpath " -R$func_replace_sysroot_result" case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done if test yes != "$hardcode_into_libs" || test yes = "$build_old_libs"; then dependency_libs="$temp_xrpath $dependency_libs" fi fi # Make sure dlfiles contains only unique files that won't be dlpreopened old_dlfiles=$dlfiles dlfiles= for lib in $old_dlfiles; do case " $dlprefiles $dlfiles " in *" $lib "*) ;; *) func_append dlfiles " $lib" ;; esac done # Make sure dlprefiles contains only unique files old_dlprefiles=$dlprefiles dlprefiles= for lib in $old_dlprefiles; do case "$dlprefiles " in *" $lib "*) ;; *) func_append dlprefiles " $lib" ;; esac done if test yes = "$build_libtool_libs"; then if test -n "$rpath"; then case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-beos* | *-cegcc* | *-*-haiku*) # these systems don't actually have a c library (as such)! ;; *-*-rhapsody* | *-*-darwin1.[012]) # Rhapsody C library is in the System framework func_append deplibs " System.ltframework" ;; *-*-netbsd*) # Don't link with libc until the a.out ld.so is fixed. ;; *-*-openbsd* | *-*-freebsd* | *-*-dragonfly*) # Do not include libc due to us having libc/libc_r. ;; *-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work ;; *) # Add libc to deplibs on all other systems if necessary. if test yes = "$build_libtool_need_lc"; then func_append deplibs " -lc" fi ;; esac fi # Transform deplibs into only deplibs that can be linked in shared. name_save=$name libname_save=$libname release_save=$release versuffix_save=$versuffix major_save=$major # I'm not sure if I'm treating the release correctly. I think # release should show up in the -l (ie -lgmp5) so we don't want to # add it in twice. Is that correct? release= versuffix= major= newdeplibs= droppeddeps=no case $deplibs_check_method in pass_all) # Don't check for shared/static. Everything works. # This might be a little naive. We might want to check # whether the library exists or not. But this is on # osf3 & osf4 and I'm not really sure... Just # implementing what was already the behavior. newdeplibs=$deplibs ;; test_compile) # This code stresses the "libraries are programs" paradigm to its # limits. Maybe even breaks it. We compile a program, linking it # against the deplibs as a proxy for the library. Then we can check # whether they linked in statically or dynamically with ldd. $opt_dry_run || $RM conftest.c cat > conftest.c </dev/null` $nocaseglob else potential_libs=`ls $i/$libnameglob[.-]* 2>/dev/null` fi for potent_lib in $potential_libs; do # Follow soft links. if ls -lLd "$potent_lib" 2>/dev/null | $GREP " -> " >/dev/null; then continue fi # The statement above tries to avoid entering an # endless loop below, in case of cyclic links. # We might still enter an endless loop, since a link # loop can be closed while we follow links, # but so what? potlib=$potent_lib while test -h "$potlib" 2>/dev/null; do potliblink=`ls -ld $potlib | $SED 's/.* -> //'` case $potliblink in [\\/]* | [A-Za-z]:[\\/]*) potlib=$potliblink;; *) potlib=`$ECHO "$potlib" | $SED 's|[^/]*$||'`"$potliblink";; esac done if eval $file_magic_cmd \"\$potlib\" 2>/dev/null | $SED -e 10q | $EGREP "$file_magic_regex" > /dev/null; then func_append newdeplibs " $a_deplib" a_deplib= break 2 fi done done fi if test -n "$a_deplib"; then droppeddeps=yes echo $ECHO "*** Warning: linker path does not have real file for library $a_deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib"; then $ECHO "*** with $libname but no candidates were found. (...for file magic test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a file magic. Last file checked: $potlib" fi fi ;; *) # Add a -L argument. func_append newdeplibs " $a_deplib" ;; esac done # Gone through all deplibs. ;; match_pattern*) set dummy $deplibs_check_method; shift match_pattern_regex=`expr "$deplibs_check_method" : "$1 \(.*\)"` for a_deplib in $deplibs; do case $a_deplib in -l*) func_stripname -l '' "$a_deplib" name=$func_stripname_result if test yes = "$allow_libtool_libs_with_static_runtimes"; then case " $predeps $postdeps " in *" $a_deplib "*) func_append newdeplibs " $a_deplib" a_deplib= ;; esac fi if test -n "$a_deplib"; then libname=`eval "\\$ECHO \"$libname_spec\""` for i in $lib_search_path $sys_lib_search_path $shlib_search_path; do potential_libs=`ls $i/$libname[.-]* 2>/dev/null` for potent_lib in $potential_libs; do potlib=$potent_lib # see symlink-check above in file_magic test if eval "\$ECHO \"$potent_lib\"" 2>/dev/null | $SED 10q | \ $EGREP "$match_pattern_regex" > /dev/null; then func_append newdeplibs " $a_deplib" a_deplib= break 2 fi done done fi if test -n "$a_deplib"; then droppeddeps=yes echo $ECHO "*** Warning: linker path does not have real file for library $a_deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib"; then $ECHO "*** with $libname but no candidates were found. (...for regex pattern test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a regex pattern. Last file checked: $potlib" fi fi ;; *) # Add a -L argument. func_append newdeplibs " $a_deplib" ;; esac done # Gone through all deplibs. ;; none | unknown | *) newdeplibs= tmp_deplibs=`$ECHO " $deplibs" | $SED 's/ -lc$//; s/ -[LR][^ ]*//g'` if test yes = "$allow_libtool_libs_with_static_runtimes"; then for i in $predeps $postdeps; do # can't use Xsed below, because $i might contain '/' tmp_deplibs=`$ECHO " $tmp_deplibs" | $SED "s|$i||"` done fi case $tmp_deplibs in *[!\ \ ]*) echo if test none = "$deplibs_check_method"; then echo "*** Warning: inter-library dependencies are not supported in this platform." else echo "*** Warning: inter-library dependencies are not known to be supported." fi echo "*** All declared inter-library dependencies are being dropped." droppeddeps=yes ;; esac ;; esac versuffix=$versuffix_save major=$major_save release=$release_save libname=$libname_save name=$name_save case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library with the System framework newdeplibs=`$ECHO " $newdeplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac if test yes = "$droppeddeps"; then if test yes = "$module"; then echo echo "*** Warning: libtool could not satisfy all declared inter-library" $ECHO "*** dependencies of module $libname. Therefore, libtool will create" echo "*** a static module, that should work as long as the dlopening" echo "*** application is linked with the -dlopen flag." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using 'nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** 'nm' from GNU binutils and a full rebuild may help." fi if test no = "$build_old_libs"; then oldlibs=$output_objdir/$libname.$libext build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi else echo "*** The inter-library dependencies that have been dropped here will be" echo "*** automatically added whenever a program is linked with this library" echo "*** or is declared to -dlopen it." if test no = "$allow_undefined"; then echo echo "*** Since this library must not contain undefined symbols," echo "*** because either the platform does not support them or" echo "*** it was explicitly requested with -no-undefined," echo "*** libtool will only create a static version of it." if test no = "$build_old_libs"; then oldlibs=$output_objdir/$libname.$libext build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi fi fi # Done checking deplibs! deplibs=$newdeplibs fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" case $host in *-*-darwin*) newdeplibs=`$ECHO " $newdeplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` new_inherited_linker_flags=`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` deplibs=`$ECHO " $deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done deplibs=$new_libs # All the library-specific variables (install_libdir is set above). library_names= old_library= dlname= # Test again, we may have decided not to build it any more if test yes = "$build_libtool_libs"; then # Remove $wl instances when linking with ld. # FIXME: should test the right _cmds variable. case $archive_cmds in *\$LD\ *) wl= ;; esac if test yes = "$hardcode_into_libs"; then # Hardcode the library paths hardcode_libdirs= dep_rpath= rpath=$finalize_rpath test relink = "$opt_mode" || rpath=$compile_rpath$rpath for libdir in $rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then func_replace_sysroot "$libdir" libdir=$func_replace_sysroot_result if test -z "$hardcode_libdirs"; then hardcode_libdirs=$libdir else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append dep_rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir=$hardcode_libdirs eval "dep_rpath=\"$hardcode_libdir_flag_spec\"" fi if test -n "$runpath_var" && test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done eval "$runpath_var='$rpath\$$runpath_var'; export $runpath_var" fi test -n "$dep_rpath" && deplibs="$dep_rpath $deplibs" fi shlibpath=$finalize_shlibpath test relink = "$opt_mode" || shlibpath=$compile_shlibpath$shlibpath if test -n "$shlibpath"; then eval "$shlibpath_var='$shlibpath\$$shlibpath_var'; export $shlibpath_var" fi # Get the real and link names of the library. eval shared_ext=\"$shrext_cmds\" eval library_names=\"$library_names_spec\" set dummy $library_names shift realname=$1 shift if test -n "$soname_spec"; then eval soname=\"$soname_spec\" else soname=$realname fi if test -z "$dlname"; then dlname=$soname fi lib=$output_objdir/$realname linknames= for link do func_append linknames " $link" done # Use standard objects if they are pic test -z "$pic_flag" && libobjs=`$ECHO "$libobjs" | $SP2NL | $SED "$lo2o" | $NL2SP` test "X$libobjs" = "X " && libobjs= delfiles= if test -n "$export_symbols" && test -n "$include_expsyms"; then $opt_dry_run || cp "$export_symbols" "$output_objdir/$libname.uexp" export_symbols=$output_objdir/$libname.uexp func_append delfiles " $export_symbols" fi orig_export_symbols= case $host_os in cygwin* | mingw* | cegcc*) if test -n "$export_symbols" && test -z "$export_symbols_regex"; then # exporting using user supplied symfile func_dll_def_p "$export_symbols" || { # and it's NOT already a .def file. Must figure out # which of the given symbols are data symbols and tag # them as such. So, trigger use of export_symbols_cmds. # export_symbols gets reassigned inside the "prepare # the list of exported symbols" if statement, so the # include_expsyms logic still works. orig_export_symbols=$export_symbols export_symbols= always_export_symbols=yes } fi ;; esac # Prepare the list of exported symbols if test -z "$export_symbols"; then if test yes = "$always_export_symbols" || test -n "$export_symbols_regex"; then func_verbose "generating symbol list for '$libname.la'" export_symbols=$output_objdir/$libname.exp $opt_dry_run || $RM $export_symbols cmds=$export_symbols_cmds save_ifs=$IFS; IFS='~' for cmd1 in $cmds; do IFS=$save_ifs # Take the normal branch if the nm_file_list_spec branch # doesn't work or if tool conversion is not needed. case $nm_file_list_spec~$to_tool_file_cmd in *~func_convert_file_noop | *~func_convert_file_msys_to_w32 | ~*) try_normal_branch=yes eval cmd=\"$cmd1\" func_len " $cmd" len=$func_len_result ;; *) try_normal_branch=no ;; esac if test yes = "$try_normal_branch" \ && { test "$len" -lt "$max_cmd_len" \ || test "$max_cmd_len" -le -1; } then func_show_eval "$cmd" 'exit $?' skipped_export=false elif test -n "$nm_file_list_spec"; then func_basename "$output" output_la=$func_basename_result save_libobjs=$libobjs save_output=$output output=$output_objdir/$output_la.nm func_to_tool_file "$output" libobjs=$nm_file_list_spec$func_to_tool_file_result func_append delfiles " $output" func_verbose "creating $NM input file list: $output" for obj in $save_libobjs; do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" done > "$output" eval cmd=\"$cmd1\" func_show_eval "$cmd" 'exit $?' output=$save_output libobjs=$save_libobjs skipped_export=false else # The command line is too long to execute in one step. func_verbose "using reloadable object file for export list..." skipped_export=: # Break out early, otherwise skipped_export may be # set to false by a later but shorter cmd. break fi done IFS=$save_ifs if test -n "$export_symbols_regex" && test : != "$skipped_export"; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi fi if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols=$export_symbols test -n "$orig_export_symbols" && tmp_export_symbols=$orig_export_symbols $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test : != "$skipped_export" && test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for '$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands, which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi tmp_deplibs= for test_deplib in $deplibs; do case " $convenience " in *" $test_deplib "*) ;; *) func_append tmp_deplibs " $test_deplib" ;; esac done deplibs=$tmp_deplibs if test -n "$convenience"; then if test -n "$whole_archive_flag_spec" && test yes = "$compiler_needs_object" && test -z "$libobjs"; then # extract the archives, so we have objects to list. # TODO: could optimize this to just extract one archive. whole_archive_flag_spec= fi if test -n "$whole_archive_flag_spec"; then save_libobjs=$libobjs eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= else gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $convenience func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi fi if test yes = "$thread_safe" && test -n "$thread_safe_flag_spec"; then eval flag=\"$thread_safe_flag_spec\" func_append linker_flags " $flag" fi # Make a backup of the uninstalled library when relinking if test relink = "$opt_mode"; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}U && $MV $realname ${realname}U)' || exit $? fi # Do each of the archive commands. if test yes = "$module" && test -n "$module_cmds"; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then eval test_cmds=\"$module_expsym_cmds\" cmds=$module_expsym_cmds else eval test_cmds=\"$module_cmds\" cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then eval test_cmds=\"$archive_expsym_cmds\" cmds=$archive_expsym_cmds else eval test_cmds=\"$archive_cmds\" cmds=$archive_cmds fi fi if test : != "$skipped_export" && func_len " $test_cmds" && len=$func_len_result && test "$len" -lt "$max_cmd_len" || test "$max_cmd_len" -le -1; then : else # The command line is too long to link in one step, link piecewise # or, if using GNU ld and skipped_export is not :, use a linker # script. # Save the value of $output and $libobjs because we want to # use them later. If we have whole_archive_flag_spec, we # want to use save_libobjs as it was before # whole_archive_flag_spec was expanded, because we can't # assume the linker understands whole_archive_flag_spec. # This may have to be revisited, in case too many # convenience libraries get linked in and end up exceeding # the spec. if test -z "$convenience" || test -z "$whole_archive_flag_spec"; then save_libobjs=$libobjs fi save_output=$output func_basename "$output" output_la=$func_basename_result # Clear the reloadable object creation command queue and # initialize k to one. test_cmds= concat_cmds= objlist= last_robj= k=1 if test -n "$save_libobjs" && test : != "$skipped_export" && test yes = "$with_gnu_ld"; then output=$output_objdir/$output_la.lnkscript func_verbose "creating GNU ld script: $output" echo 'INPUT (' > $output for obj in $save_libobjs do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done echo ')' >> $output func_append delfiles " $output" func_to_tool_file "$output" output=$func_to_tool_file_result elif test -n "$save_libobjs" && test : != "$skipped_export" && test -n "$file_list_spec"; then output=$output_objdir/$output_la.lnk func_verbose "creating linker input file list: $output" : > $output set x $save_libobjs shift firstobj= if test yes = "$compiler_needs_object"; then firstobj="$1 " shift fi for obj do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done func_append delfiles " $output" func_to_tool_file "$output" output=$firstobj\"$file_list_spec$func_to_tool_file_result\" else if test -n "$save_libobjs"; then func_verbose "creating reloadable object files..." output=$output_objdir/$output_la-$k.$objext eval test_cmds=\"$reload_cmds\" func_len " $test_cmds" len0=$func_len_result len=$len0 # Loop over the list of objects to be linked. for obj in $save_libobjs do func_len " $obj" func_arith $len + $func_len_result len=$func_arith_result if test -z "$objlist" || test "$len" -lt "$max_cmd_len"; then func_append objlist " $obj" else # The command $test_cmds is almost too long, add a # command to the queue. if test 1 -eq "$k"; then # The first file doesn't have a previous command to add. reload_objs=$objlist eval concat_cmds=\"$reload_cmds\" else # All subsequent reloadable object files will link in # the last one created. reload_objs="$objlist $last_robj" eval concat_cmds=\"\$concat_cmds~$reload_cmds~\$RM $last_robj\" fi last_robj=$output_objdir/$output_la-$k.$objext func_arith $k + 1 k=$func_arith_result output=$output_objdir/$output_la-$k.$objext objlist=" $obj" func_len " $last_robj" func_arith $len0 + $func_len_result len=$func_arith_result fi done # Handle the remaining objects by creating one last # reloadable object file. All subsequent reloadable object # files will link in the last one created. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ reload_objs="$objlist $last_robj" eval concat_cmds=\"\$concat_cmds$reload_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\$concat_cmds~\$RM $last_robj\" fi func_append delfiles " $output" else output= fi ${skipped_export-false} && { func_verbose "generating symbol list for '$libname.la'" export_symbols=$output_objdir/$libname.exp $opt_dry_run || $RM $export_symbols libobjs=$output # Append the command to create the export file. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ eval concat_cmds=\"\$concat_cmds$export_symbols_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\$concat_cmds~\$RM $last_robj\" fi } test -n "$save_libobjs" && func_verbose "creating a temporary reloadable object file: $output" # Loop through the commands generated above and execute them. save_ifs=$IFS; IFS='~' for cmd in $concat_cmds; do IFS=$save_ifs $opt_quiet || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test relink = "$opt_mode"; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS=$save_ifs if test -n "$export_symbols_regex" && ${skipped_export-false}; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi ${skipped_export-false} && { if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols=$export_symbols test -n "$orig_export_symbols" && tmp_export_symbols=$orig_export_symbols $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for '$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands, which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi } libobjs=$output # Restore the value of output. output=$save_output if test -n "$convenience" && test -n "$whole_archive_flag_spec"; then eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= fi # Expand the library linking commands again to reset the # value of $libobjs for piecewise linking. # Do each of the archive commands. if test yes = "$module" && test -n "$module_cmds"; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then cmds=$module_expsym_cmds else cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then cmds=$archive_expsym_cmds else cmds=$archive_cmds fi fi fi if test -n "$delfiles"; then # Append the command to remove temporary files to $cmds. eval cmds=\"\$cmds~\$RM $delfiles\" fi # Add any objects from preloaded convenience libraries if test -n "$dlprefiles"; then gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $dlprefiles func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi save_ifs=$IFS; IFS='~' for cmd in $cmds; do IFS=$sp$nl eval cmd=\"$cmd\" IFS=$save_ifs $opt_quiet || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test relink = "$opt_mode"; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS=$save_ifs # Restore the uninstalled library and exit if test relink = "$opt_mode"; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}T && $MV $realname ${realname}T && $MV ${realname}U $realname)' || exit $? if test -n "$convenience"; then if test -z "$whole_archive_flag_spec"; then func_show_eval '${RM}r "$gentop"' fi fi exit $EXIT_SUCCESS fi # Create links to the real library. for linkname in $linknames; do if test "$realname" != "$linkname"; then func_show_eval '(cd "$output_objdir" && $RM "$linkname" && $LN_S "$realname" "$linkname")' 'exit $?' fi done # If -module or -export-dynamic was specified, set the dlname. if test yes = "$module" || test yes = "$export_dynamic"; then # On all known operating systems, these are identical. dlname=$soname fi fi ;; obj) if test -n "$dlfiles$dlprefiles" || test no != "$dlself"; then func_warning "'-dlopen' is ignored for objects" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "'-l' and '-L' are ignored for objects" ;; esac test -n "$rpath" && \ func_warning "'-rpath' is ignored for objects" test -n "$xrpath" && \ func_warning "'-R' is ignored for objects" test -n "$vinfo" && \ func_warning "'-version-info' is ignored for objects" test -n "$release" && \ func_warning "'-release' is ignored for objects" case $output in *.lo) test -n "$objs$old_deplibs" && \ func_fatal_error "cannot build library object '$output' from non-libtool objects" libobj=$output func_lo2o "$libobj" obj=$func_lo2o_result ;; *) libobj= obj=$output ;; esac # Delete the old objects. $opt_dry_run || $RM $obj $libobj # Objects from convenience libraries. This assumes # single-version convenience libraries. Whenever we create # different ones for PIC/non-PIC, this we'll have to duplicate # the extraction. reload_conv_objs= gentop= # if reload_cmds runs $LD directly, get rid of -Wl from # whole_archive_flag_spec and hope we can get by with turning comma # into space. case $reload_cmds in *\$LD[\ \$]*) wl= ;; esac if test -n "$convenience"; then if test -n "$whole_archive_flag_spec"; then eval tmp_whole_archive_flags=\"$whole_archive_flag_spec\" test -n "$wl" || tmp_whole_archive_flags=`$ECHO "$tmp_whole_archive_flags" | $SED 's|,| |g'` reload_conv_objs=$reload_objs\ $tmp_whole_archive_flags else gentop=$output_objdir/${obj}x func_append generated " $gentop" func_extract_archives $gentop $convenience reload_conv_objs="$reload_objs $func_extract_archives_result" fi fi # If we're not building shared, we need to use non_pic_objs test yes = "$build_libtool_libs" || libobjs=$non_pic_objects # Create the old-style object. reload_objs=$objs$old_deplibs' '`$ECHO "$libobjs" | $SP2NL | $SED "/\.$libext$/d; /\.lib$/d; $lo2o" | $NL2SP`' '$reload_conv_objs output=$obj func_execute_cmds "$reload_cmds" 'exit $?' # Exit if we aren't doing a library object file. if test -z "$libobj"; then if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS fi test yes = "$build_libtool_libs" || { if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi # Create an invalid libtool object if no PIC, so that we don't # accidentally link it into a program. # $show "echo timestamp > $libobj" # $opt_dry_run || eval "echo timestamp > $libobj" || exit $? exit $EXIT_SUCCESS } if test -n "$pic_flag" || test default != "$pic_mode"; then # Only do commands if we really have different PIC objects. reload_objs="$libobjs $reload_conv_objs" output=$libobj func_execute_cmds "$reload_cmds" 'exit $?' fi if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS ;; prog) case $host in *cygwin*) func_stripname '' '.exe' "$output" output=$func_stripname_result.exe;; esac test -n "$vinfo" && \ func_warning "'-version-info' is ignored for programs" test -n "$release" && \ func_warning "'-release' is ignored for programs" $preload \ && test unknown,unknown,unknown = "$dlopen_support,$dlopen_self,$dlopen_self_static" \ && func_warning "'LT_INIT([dlopen])' not used. Assuming no dlopen support." case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library is the System framework compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's/ -lc / System.ltframework /'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac case $host in *-*-darwin*) # Don't allow lazy linking, it breaks C++ global constructors # But is supposedly fixed on 10.4 or later (yay!). if test CXX = "$tagname"; then case ${MACOSX_DEPLOYMENT_TARGET-10.0} in 10.[0123]) func_append compile_command " $wl-bind_at_load" func_append finalize_command " $wl-bind_at_load" ;; esac fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $compile_deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $compile_deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done compile_deplibs=$new_libs func_append compile_command " $compile_deplibs" func_append finalize_command " $finalize_deplibs" if test -n "$rpath$xrpath"; then # If the user specified any rpath flags, then add them. for libdir in $rpath $xrpath; do # This is the magic to use -rpath. case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done fi # Now hardcode the library paths rpath= hardcode_libdirs= for libdir in $compile_rpath $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs=$libdir else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) testbindir=`$ECHO "$libdir" | $SED -e 's*/lib$*/bin*'` case :$dllsearchpath: in *":$libdir:"*) ;; ::) dllsearchpath=$libdir;; *) func_append dllsearchpath ":$libdir";; esac case :$dllsearchpath: in *":$testbindir:"*) ;; ::) dllsearchpath=$testbindir;; *) func_append dllsearchpath ":$testbindir";; esac ;; esac done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir=$hardcode_libdirs eval rpath=\" $hardcode_libdir_flag_spec\" fi compile_rpath=$rpath rpath= hardcode_libdirs= for libdir in $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs=$libdir else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$finalize_perm_rpath " in *" $libdir "*) ;; *) func_append finalize_perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir=$hardcode_libdirs eval rpath=\" $hardcode_libdir_flag_spec\" fi finalize_rpath=$rpath if test -n "$libobjs" && test yes = "$build_old_libs"; then # Transform all the library objects into standard objects. compile_command=`$ECHO "$compile_command" | $SP2NL | $SED "$lo2o" | $NL2SP` finalize_command=`$ECHO "$finalize_command" | $SP2NL | $SED "$lo2o" | $NL2SP` fi func_generate_dlsyms "$outputname" "@PROGRAM@" false # template prelinking step if test -n "$prelink_cmds"; then func_execute_cmds "$prelink_cmds" 'exit $?' fi wrappers_required=: case $host in *cegcc* | *mingw32ce*) # Disable wrappers for cegcc and mingw32ce hosts, we are cross compiling anyway. wrappers_required=false ;; *cygwin* | *mingw* ) test yes = "$build_libtool_libs" || wrappers_required=false ;; *) if test no = "$need_relink" || test yes != "$build_libtool_libs"; then wrappers_required=false fi ;; esac $wrappers_required || { # Replace the output file specification. compile_command=`$ECHO "$compile_command" | $SED 's%@OUTPUT@%'"$output"'%g'` link_command=$compile_command$compile_rpath # We have no uninstalled library dependencies, so finalize right now. exit_status=0 func_show_eval "$link_command" 'exit_status=$?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Delete the generated files. if test -f "$output_objdir/${outputname}S.$objext"; then func_show_eval '$RM "$output_objdir/${outputname}S.$objext"' fi exit $exit_status } if test -n "$compile_shlibpath$finalize_shlibpath"; then compile_command="$shlibpath_var=\"$compile_shlibpath$finalize_shlibpath\$$shlibpath_var\" $compile_command" fi if test -n "$finalize_shlibpath"; then finalize_command="$shlibpath_var=\"$finalize_shlibpath\$$shlibpath_var\" $finalize_command" fi compile_var= finalize_var= if test -n "$runpath_var"; then if test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done compile_var="$runpath_var=\"$rpath\$$runpath_var\" " fi if test -n "$finalize_perm_rpath"; then # We should set the runpath_var. rpath= for dir in $finalize_perm_rpath; do func_append rpath "$dir:" done finalize_var="$runpath_var=\"$rpath\$$runpath_var\" " fi fi if test yes = "$no_install"; then # We don't need to create a wrapper script. link_command=$compile_var$compile_command$compile_rpath # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output"'%g'` # Delete the old output file. $opt_dry_run || $RM $output # Link the executable and exit func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi exit $EXIT_SUCCESS fi case $hardcode_action,$fast_install in relink,*) # Fast installation is not supported link_command=$compile_var$compile_command$compile_rpath relink_command=$finalize_var$finalize_command$finalize_rpath func_warning "this platform does not like uninstalled shared libraries" func_warning "'$output' will be relinked during installation" ;; *,yes) link_command=$finalize_var$compile_command$finalize_rpath relink_command=`$ECHO "$compile_var$compile_command$compile_rpath" | $SED 's%@OUTPUT@%\$progdir/\$file%g'` ;; *,no) link_command=$compile_var$compile_command$compile_rpath relink_command=$finalize_var$finalize_command$finalize_rpath ;; *,needless) link_command=$finalize_var$compile_command$finalize_rpath relink_command= ;; esac # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output_objdir/$outputname"'%g'` # Delete the old output files. $opt_dry_run || $RM $output $output_objdir/$outputname $output_objdir/lt-$outputname func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output_objdir/$outputname" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output_objdir/$outputname"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Now create the wrapper script. func_verbose "creating $output" # Quote the relink command for shipping. if test -n "$relink_command"; then # Preserve any variables that may affect compiler behavior for var in $variables_saved_for_relink; do if eval test -z \"\${$var+set}\"; then relink_command="{ test -z \"\${$var+set}\" || $lt_unset $var || { $var=; export $var; }; }; $relink_command" elif eval var_value=\$$var; test -z "$var_value"; then relink_command="$var=; export $var; $relink_command" else func_quote_for_eval "$var_value" relink_command="$var=$func_quote_for_eval_result; export $var; $relink_command" fi done relink_command="(cd `pwd`; $relink_command)" relink_command=`$ECHO "$relink_command" | $SED "$sed_quote_subst"` fi # Only actually do things if not in dry run mode. $opt_dry_run || { # win32 will think the script is a binary if it has # a .exe suffix, so we strip it off here. case $output in *.exe) func_stripname '' '.exe' "$output" output=$func_stripname_result ;; esac # test for cygwin because mv fails w/o .exe extensions case $host in *cygwin*) exeext=.exe func_stripname '' '.exe' "$outputname" outputname=$func_stripname_result ;; *) exeext= ;; esac case $host in *cygwin* | *mingw* ) func_dirname_and_basename "$output" "" "." output_name=$func_basename_result output_path=$func_dirname_result cwrappersource=$output_path/$objdir/lt-$output_name.c cwrapper=$output_path/$output_name.exe $RM $cwrappersource $cwrapper trap "$RM $cwrappersource $cwrapper; exit $EXIT_FAILURE" 1 2 15 func_emit_cwrapperexe_src > $cwrappersource # The wrapper executable is built using the $host compiler, # because it contains $host paths and files. If cross- # compiling, it, like the target executable, must be # executed on the $host or under an emulation environment. $opt_dry_run || { $LTCC $LTCFLAGS -o $cwrapper $cwrappersource $STRIP $cwrapper } # Now, create the wrapper script for func_source use: func_ltwrapper_scriptname $cwrapper $RM $func_ltwrapper_scriptname_result trap "$RM $func_ltwrapper_scriptname_result; exit $EXIT_FAILURE" 1 2 15 $opt_dry_run || { # note: this script will not be executed, so do not chmod. if test "x$build" = "x$host"; then $cwrapper --lt-dump-script > $func_ltwrapper_scriptname_result else func_emit_wrapper no > $func_ltwrapper_scriptname_result fi } ;; * ) $RM $output trap "$RM $output; exit $EXIT_FAILURE" 1 2 15 func_emit_wrapper no > $output chmod +x $output ;; esac } exit $EXIT_SUCCESS ;; esac # See if we need to build an old-fashioned archive. for oldlib in $oldlibs; do case $build_libtool_libs in convenience) oldobjs="$libobjs_save $symfileobj" addlibs=$convenience build_libtool_libs=no ;; module) oldobjs=$libobjs_save addlibs=$old_convenience build_libtool_libs=no ;; *) oldobjs="$old_deplibs $non_pic_objects" $preload && test -f "$symfileobj" \ && func_append oldobjs " $symfileobj" addlibs=$old_convenience ;; esac if test -n "$addlibs"; then gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $addlibs func_append oldobjs " $func_extract_archives_result" fi # Do each command in the archive commands. if test -n "$old_archive_from_new_cmds" && test yes = "$build_libtool_libs"; then cmds=$old_archive_from_new_cmds else # Add any objects from preloaded convenience libraries if test -n "$dlprefiles"; then gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $dlprefiles func_append oldobjs " $func_extract_archives_result" fi # POSIX demands no paths to be encoded in archives. We have # to avoid creating archives with duplicate basenames if we # might have to extract them afterwards, e.g., when creating a # static archive out of a convenience library, or when linking # the entirety of a libtool archive into another (currently # not supported by libtool). if (for obj in $oldobjs do func_basename "$obj" $ECHO "$func_basename_result" done | sort | sort -uc >/dev/null 2>&1); then : else echo "copying selected object files to avoid basename conflicts..." gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_mkdir_p "$gentop" save_oldobjs=$oldobjs oldobjs= counter=1 for obj in $save_oldobjs do func_basename "$obj" objbase=$func_basename_result case " $oldobjs " in " ") oldobjs=$obj ;; *[\ /]"$objbase "*) while :; do # Make sure we don't pick an alternate name that also # overlaps. newobj=lt$counter-$objbase func_arith $counter + 1 counter=$func_arith_result case " $oldobjs " in *[\ /]"$newobj "*) ;; *) if test ! -f "$gentop/$newobj"; then break; fi ;; esac done func_show_eval "ln $obj $gentop/$newobj || cp $obj $gentop/$newobj" func_append oldobjs " $gentop/$newobj" ;; *) func_append oldobjs " $obj" ;; esac done fi func_to_tool_file "$oldlib" func_convert_file_msys_to_w32 tool_oldlib=$func_to_tool_file_result eval cmds=\"$old_archive_cmds\" func_len " $cmds" len=$func_len_result if test "$len" -lt "$max_cmd_len" || test "$max_cmd_len" -le -1; then cmds=$old_archive_cmds elif test -n "$archiver_list_spec"; then func_verbose "using command file archive linking..." for obj in $oldobjs do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" done > $output_objdir/$libname.libcmd func_to_tool_file "$output_objdir/$libname.libcmd" oldobjs=" $archiver_list_spec$func_to_tool_file_result" cmds=$old_archive_cmds else # the command line is too long to link in one step, link in parts func_verbose "using piecewise archive linking..." save_RANLIB=$RANLIB RANLIB=: objlist= concat_cmds= save_oldobjs=$oldobjs oldobjs= # Is there a better way of finding the last object in the list? for obj in $save_oldobjs do last_oldobj=$obj done eval test_cmds=\"$old_archive_cmds\" func_len " $test_cmds" len0=$func_len_result len=$len0 for obj in $save_oldobjs do func_len " $obj" func_arith $len + $func_len_result len=$func_arith_result func_append objlist " $obj" if test "$len" -lt "$max_cmd_len"; then : else # the above command should be used before it gets too long oldobjs=$objlist if test "$obj" = "$last_oldobj"; then RANLIB=$save_RANLIB fi test -z "$concat_cmds" || concat_cmds=$concat_cmds~ eval concat_cmds=\"\$concat_cmds$old_archive_cmds\" objlist= len=$len0 fi done RANLIB=$save_RANLIB oldobjs=$objlist if test -z "$oldobjs"; then eval cmds=\"\$concat_cmds\" else eval cmds=\"\$concat_cmds~\$old_archive_cmds\" fi fi fi func_execute_cmds "$cmds" 'exit $?' done test -n "$generated" && \ func_show_eval "${RM}r$generated" # Now create the libtool archive. case $output in *.la) old_library= test yes = "$build_old_libs" && old_library=$libname.$libext func_verbose "creating $output" # Preserve any variables that may affect compiler behavior for var in $variables_saved_for_relink; do if eval test -z \"\${$var+set}\"; then relink_command="{ test -z \"\${$var+set}\" || $lt_unset $var || { $var=; export $var; }; }; $relink_command" elif eval var_value=\$$var; test -z "$var_value"; then relink_command="$var=; export $var; $relink_command" else func_quote_for_eval "$var_value" relink_command="$var=$func_quote_for_eval_result; export $var; $relink_command" fi done # Quote the link command for shipping. relink_command="(cd `pwd`; $SHELL \"$progpath\" $preserve_args --mode=relink $libtool_args @inst_prefix_dir@)" relink_command=`$ECHO "$relink_command" | $SED "$sed_quote_subst"` if test yes = "$hardcode_automatic"; then relink_command= fi # Only create the output if not a dry run. $opt_dry_run || { for installed in no yes; do if test yes = "$installed"; then if test -z "$install_libdir"; then break fi output=$output_objdir/${outputname}i # Replace all uninstalled libtool libraries with the installed ones newdependency_libs= for deplib in $dependency_libs; do case $deplib in *.la) func_basename "$deplib" name=$func_basename_result func_resolve_sysroot "$deplib" eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $func_resolve_sysroot_result` test -z "$libdir" && \ func_fatal_error "'$deplib' is not a valid libtool archive" func_append newdependency_libs " ${lt_sysroot:+=}$libdir/$name" ;; -L*) func_stripname -L '' "$deplib" func_replace_sysroot "$func_stripname_result" func_append newdependency_libs " -L$func_replace_sysroot_result" ;; -R*) func_stripname -R '' "$deplib" func_replace_sysroot "$func_stripname_result" func_append newdependency_libs " -R$func_replace_sysroot_result" ;; *) func_append newdependency_libs " $deplib" ;; esac done dependency_libs=$newdependency_libs newdlfiles= for lib in $dlfiles; do case $lib in *.la) func_basename "$lib" name=$func_basename_result eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $lib` test -z "$libdir" && \ func_fatal_error "'$lib' is not a valid libtool archive" func_append newdlfiles " ${lt_sysroot:+=}$libdir/$name" ;; *) func_append newdlfiles " $lib" ;; esac done dlfiles=$newdlfiles newdlprefiles= for lib in $dlprefiles; do case $lib in *.la) # Only pass preopened files to the pseudo-archive (for # eventual linking with the app. that links it) if we # didn't already link the preopened objects directly into # the library: func_basename "$lib" name=$func_basename_result eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $lib` test -z "$libdir" && \ func_fatal_error "'$lib' is not a valid libtool archive" func_append newdlprefiles " ${lt_sysroot:+=}$libdir/$name" ;; esac done dlprefiles=$newdlprefiles else newdlfiles= for lib in $dlfiles; do case $lib in [\\/]* | [A-Za-z]:[\\/]*) abs=$lib ;; *) abs=`pwd`"/$lib" ;; esac func_append newdlfiles " $abs" done dlfiles=$newdlfiles newdlprefiles= for lib in $dlprefiles; do case $lib in [\\/]* | [A-Za-z]:[\\/]*) abs=$lib ;; *) abs=`pwd`"/$lib" ;; esac func_append newdlprefiles " $abs" done dlprefiles=$newdlprefiles fi $RM $output # place dlname in correct position for cygwin # In fact, it would be nice if we could use this code for all target # systems that can't hard-code library paths into their executables # and that have no shared library path variable independent of PATH, # but it turns out we can't easily determine that from inspecting # libtool variables, so we have to hard-code the OSs to which it # applies here; at the moment, that means platforms that use the PE # object format with DLL files. See the long comment at the top of # tests/bindir.at for full details. tdlname=$dlname case $host,$output,$installed,$module,$dlname in *cygwin*,*lai,yes,no,*.dll | *mingw*,*lai,yes,no,*.dll | *cegcc*,*lai,yes,no,*.dll) # If a -bindir argument was supplied, place the dll there. if test -n "$bindir"; then func_relative_path "$install_libdir" "$bindir" tdlname=$func_relative_path_result/$dlname else # Otherwise fall back on heuristic. tdlname=../bin/$dlname fi ;; esac $ECHO > $output "\ # $outputname - a libtool library file # Generated by $PROGRAM (GNU $PACKAGE) $VERSION # # Please DO NOT delete this file! # It is necessary for linking the library. # The name that we can dlopen(3). dlname='$tdlname' # Names of this library. library_names='$library_names' # The name of the static archive. old_library='$old_library' # Linker flags that cannot go in dependency_libs. inherited_linker_flags='$new_inherited_linker_flags' # Libraries that this one depends upon. dependency_libs='$dependency_libs' # Names of additional weak libraries provided by this library weak_library_names='$weak_libs' # Version information for $libname. current=$current age=$age revision=$revision # Is this an already installed library? installed=$installed # Should we warn about portability when linking against -modules? shouldnotlink=$module # Files to dlopen/dlpreopen dlopen='$dlfiles' dlpreopen='$dlprefiles' # Directory that this library needs to be installed in: libdir='$install_libdir'" if test no,yes = "$installed,$need_relink"; then $ECHO >> $output "\ relink_command=\"$relink_command\"" fi done } # Do a symbolic link so that the libtool archive can be found in # LD_LIBRARY_PATH before the program is installed. func_show_eval '( cd "$output_objdir" && $RM "$outputname" && $LN_S "../$outputname" "$outputname" )' 'exit $?' ;; esac exit $EXIT_SUCCESS } if test link = "$opt_mode" || test relink = "$opt_mode"; then func_mode_link ${1+"$@"} fi # func_mode_uninstall arg... func_mode_uninstall () { $debug_cmd RM=$nonopt files= rmforce=false exit_status=0 # This variable tells wrapper scripts just to set variables rather # than running their programs. libtool_install_magic=$magic for arg do case $arg in -f) func_append RM " $arg"; rmforce=: ;; -*) func_append RM " $arg" ;; *) func_append files " $arg" ;; esac done test -z "$RM" && \ func_fatal_help "you must specify an RM program" rmdirs= for file in $files; do func_dirname "$file" "" "." dir=$func_dirname_result if test . = "$dir"; then odir=$objdir else odir=$dir/$objdir fi func_basename "$file" name=$func_basename_result test uninstall = "$opt_mode" && odir=$dir # Remember odir for removal later, being careful to avoid duplicates if test clean = "$opt_mode"; then case " $rmdirs " in *" $odir "*) ;; *) func_append rmdirs " $odir" ;; esac fi # Don't error if the file doesn't exist and rm -f was used. if { test -L "$file"; } >/dev/null 2>&1 || { test -h "$file"; } >/dev/null 2>&1 || test -f "$file"; then : elif test -d "$file"; then exit_status=1 continue elif $rmforce; then continue fi rmfiles=$file case $name in *.la) # Possibly a libtool archive, so verify it. if func_lalib_p "$file"; then func_source $dir/$name # Delete the libtool libraries and symlinks. for n in $library_names; do func_append rmfiles " $odir/$n" done test -n "$old_library" && func_append rmfiles " $odir/$old_library" case $opt_mode in clean) case " $library_names " in *" $dlname "*) ;; *) test -n "$dlname" && func_append rmfiles " $odir/$dlname" ;; esac test -n "$libdir" && func_append rmfiles " $odir/$name $odir/${name}i" ;; uninstall) if test -n "$library_names"; then # Do each command in the postuninstall commands. func_execute_cmds "$postuninstall_cmds" '$rmforce || exit_status=1' fi if test -n "$old_library"; then # Do each command in the old_postuninstall commands. func_execute_cmds "$old_postuninstall_cmds" '$rmforce || exit_status=1' fi # FIXME: should reinstall the best remaining shared library. ;; esac fi ;; *.lo) # Possibly a libtool object, so verify it. if func_lalib_p "$file"; then # Read the .lo file func_source $dir/$name # Add PIC object to the list of files to remove. if test -n "$pic_object" && test none != "$pic_object"; then func_append rmfiles " $dir/$pic_object" fi # Add non-PIC object to the list of files to remove. if test -n "$non_pic_object" && test none != "$non_pic_object"; then func_append rmfiles " $dir/$non_pic_object" fi fi ;; *) if test clean = "$opt_mode"; then noexename=$name case $file in *.exe) func_stripname '' '.exe' "$file" file=$func_stripname_result func_stripname '' '.exe' "$name" noexename=$func_stripname_result # $file with .exe has already been added to rmfiles, # add $file without .exe func_append rmfiles " $file" ;; esac # Do a test to see if this is a libtool program. if func_ltwrapper_p "$file"; then if func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" relink_command= func_source $func_ltwrapper_scriptname_result func_append rmfiles " $func_ltwrapper_scriptname_result" else relink_command= func_source $dir/$noexename fi # note $name still contains .exe if it was in $file originally # as does the version of $file that was added into $rmfiles func_append rmfiles " $odir/$name $odir/${name}S.$objext" if test yes = "$fast_install" && test -n "$relink_command"; then func_append rmfiles " $odir/lt-$name" fi if test "X$noexename" != "X$name"; then func_append rmfiles " $odir/lt-$noexename.c" fi fi fi ;; esac func_show_eval "$RM $rmfiles" 'exit_status=1' done # Try to remove the $objdir's in the directories where we deleted files for dir in $rmdirs; do if test -d "$dir"; then func_show_eval "rmdir $dir >/dev/null 2>&1" fi done exit $exit_status } if test uninstall = "$opt_mode" || test clean = "$opt_mode"; then func_mode_uninstall ${1+"$@"} fi test -z "$opt_mode" && { help=$generic_help func_fatal_help "you must specify a MODE" } test -z "$exec_cmd" && \ func_fatal_help "invalid operation mode '$opt_mode'" if test -n "$exec_cmd"; then eval exec "$exec_cmd" exit $EXIT_FAILURE fi exit $exit_status # The TAGs below are defined such that we never get into a situation # where we disable both kinds of libraries. Given conflicting # choices, we go for a static library, that is the most portable, # since we can't tell whether shared libraries were disabled because # the user asked for that or because the platform doesn't support # them. This is particularly important on AIX, because we don't # support having both static and shared libraries enabled at the same # time on that platform, so we default to a shared-only configuration. # If a disable-shared tag is given, we'll fallback to a static-only # configuration. But we'll never go from static-only to shared-only. # ### BEGIN LIBTOOL TAG CONFIG: disable-shared build_libtool_libs=no build_old_libs=yes # ### END LIBTOOL TAG CONFIG: disable-shared # ### BEGIN LIBTOOL TAG CONFIG: disable-static build_old_libs=`case $build_libtool_libs in yes) echo no;; *) echo yes;; esac` # ### END LIBTOOL TAG CONFIG: disable-static # Local Variables: # mode:shell-script # sh-indentation:2 # End: libint-2.3.0-beta.3/bin/objectdir.pl000066400000000000000000000074201303576675600171460ustar00rootroot00000000000000# Emacs should use -*- Perl -*- mode. while ($arg = shift) { if ($arg eq "-x") { $excluded[$#excluded+1] = shift; } else { $srcdir = $arg; } } ($mydev,$myino,$mymode,$mynlink,$myuid,$mygid,$myrdev,$mysize, $myatime,$mymtime,$myctime,$myblksize,$myblocks) = stat("."); if (substr($srcdir,0,1) eq "/") { $topdir = ""; } else { $topdir = "."; } $stubhead = "# Generated by objectdir.pl -- edit at own risk.\n"; if (-d "$srcdir/src") { local($dev,$ino,$mode,$nlink,$uid,$gid,$rdev,$size, $atime,$mtime,$ctime,$blksize,$blocks) = stat("$srcdir/src"); mkdir ("src", $mode); } else { die "couldn't find source distribution"; } if (-d "$srcdir/src/bin") { local($dev,$ino,$mode,$nlink,$uid,$gid,$rdev,$size, $atime,$mtime,$ctime,$blksize,$blocks) = stat("$srcdir/src/bin"); mkdir ("src/bin", $mode); } else { die "couldn't find source distribution"; } if (-d "$srcdir/src/lib") { local($dev,$ino,$mode,$nlink,$uid,$gid,$rdev,$size, $atime,$mtime,$ctime,$blksize,$blocks) = stat("$srcdir/src/lib"); mkdir ("src/lib", $mode); } else { die "couldn't find source distribution"; } open(MAKEDIRLIST,">Makedirlist"); open(INCDIRLIST,">src/libintdirlist.h"); &dodir("$srcdir",".",$topdir); close(MAKEDIRLIST); close(INCDIRLIST); exit; sub dodir { local($dir,$objdir,$topdir) = @_; local($file); local(@files); #print "In directory $dir\n"; opendir(DIR, $dir) || (warn "Can't open $dir: $!\n", return); @files = readdir(DIR); closedir(DIR); foreach $file (@files) { if ($file eq "." || $file eq ".." || $file eq "CVS") { next; } local($dev,$ino,$mode,$nlink,$uid,$gid,$rdev,$size, $atime,$mtime,$ctime,$blksize,$blocks) = stat("$dir/$file"); if ($dev == $mydev && $ino == $myino) { next; } if (-d "$dir/$file") { mkdir ("$objdir/$file", $mode); local($nexttop); if ($topdir eq ".") { $nexttop = "../"; } elsif ($topdir eq "" ) { $nexttop = ""; } else { $nexttop = "$topdir../"; } &dodir("$dir/$file", "$objdir/$file", $nexttop); } elsif ("$file" eq "Makefile" && isobjectdirmake("$dir/$file")) { #print "Found $dir/Makefile\n"; local($nextdir); &domake("$topdir$dir", "$objdir/$file"); &doconfigfiles("$objdir"); } } } sub isobjectdirmake { local($file) = shift; open(MAKEFILE,"<$file"); while () { if (/SRCDIR/) { return 1; } } return 0; } sub doconfigfiles { local($dir) = @_; $dir =~ s/\.//g; $dir =~ s/\//_/g; $dir = uc($dir); $dir =~ s/^_//; if ($dir ne "" && ! &excluded($dir)) { printf MAKEDIRLIST "HAVE_LIBINT_%s=yes\n", $dir; printf INCDIRLIST "#define HAVE_LIBINT_%s 1\n", $dir; } } sub domake { local($topdir, $stubmake) = @_; if (-f $stubmake) { open(STUBMAKE,"<$stubmake"); local($line) = scalar(); close(STUBMAKE); if ($line eq $stubhead) { print "Overwriting " } else { print "Skipping $stubmake\n"; return; } } else { print "Writing "; } print "$stubmake\n"; open(STUBMAKE,">$stubmake"); print STUBMAKE "$stubhead"; print STUBMAKE "SRCDIR = $topdir\n"; print STUBMAKE "VPATH = \$(SRCDIR)\n"; print STUBMAKE "include \$(SRCDIR)/Makefile\n"; close(STUBMAKE); } sub excluded { my $dir = shift; my $i; foreach $i (0..($#excluded)) { if ($dir eq $excluded[$i]) { return 1; } } return 0; } libint-2.3.0-beta.3/bin/travisci_build_linux.sh000077500000000000000000000015441303576675600214260ustar00rootroot00000000000000#!/bin/sh set -e if [ "$CXX" = "g++" ]; then export CC=/usr/bin/gcc-$GCC_VERSION export CXX=/usr/bin/g++-$GCC_VERSION export OPENMPFLAGS=-fopenmp else # no OpenMP support in clang, will use C++11 threads export OPENMPFLAGS= export CC=/usr/bin/clang-3.8 export CXX=/usr/bin/clang++-3.8 fi export CXXFLAGS="-std=c++11 -Wno-enum-compare $OPENMPFLAGS" export LDFLAGS=$OPENMPFLAGS export LIBINT_NUM_THREADS=2 ./autogen.sh ./configure CPPFLAGS='-I/usr/include/eigen3' --with-max-am=2,2 --with-eri-max-am=2,2 --with-eri3-max-am=3,2 --enable-eri=1 --enable-eri3=1 --enable-1body=1 make -j2 make check cd src/bin/test_eri; ./stdtests.pl; cd ../../.. make export mkdir export_build mv libint-*.tgz export_build cd export_build tar -xvzf libint-*.tgz rm -f libint-*.tgz cd libint-* ./configure CPPFLAGS='-I/usr/include/eigen3' make -j2 make check libint-2.3.0-beta.3/bin/update_libtool.sh000077500000000000000000000004061303576675600202060ustar00rootroot00000000000000#!/bin/sh glibtoolize -v --copy --force curl 'http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.guess;hb=HEAD' > bin/config.guess curl 'http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.sub;hb=HEAD' > bin/config.sub libint-2.3.0-beta.3/configure.ac000066400000000000000000001177701303576675600163740ustar00rootroot00000000000000define([libint_mmm_version],[2.3.0]) define([libint_buildid],[beta.3]) define([libint_so_version],[2:2:0]) dnl --------- Begin --------- dnl Process this file with autoconf to produce a configure script. define([AC_CACHE_LOAD], )dnl for debugging configure.in define([AC_CACHE_SAVE], )dnl for debugging configure.in AC_PREREQ([2.68]) AC_INIT([Libint2],[libint_mmm_version],[libint@valeyev.net],[libint2]) AC_CONFIG_SRCDIR(src/bin/libint/rr.h) AC_CONFIG_HEADER(include/libint2/config.h) AC_CONFIG_AUX_DIR(bin) AC_CONFIG_MACRO_DIR([lib/autoconf]) dnl --- Compiling C++ only --- AC_LANG(C++) AC_CANONICAL_TARGET AC_DEFINE_UNQUOTED(LIBINT_HOST_ARCH, "$host") AC_DEFINE_UNQUOTED(LIBINT_TARGET_ARCH, "$target") define([default_prefix_dash],ifelse(libint_buildid, ,[],[-])) define([default_prefix],"/usr/local") LIBINT_MMM_VERSION=libint_mmm_version LIBINT_BUILDID=libint_buildid AC_SUBST(LIBINT_MMM_VERSION) AC_SUBST(LIBINT_BUILDID) changequote(<<, >>)dnl LIBINT_MAJOR_VERSION=`echo $LIBINT_MMM_VERSION|sed 's/\([0-9]*\)\.[0-9]*\.[0-9]*/\1/'` LIBINT_MINOR_VERSION=`echo $LIBINT_MMM_VERSION|sed 's/[0-9]*\.\([0-9]*\)\.[0-9]*/\1/'` LIBINT_MICRO_VERSION=`echo $LIBINT_MMM_VERSION|sed 's/[0-9]*\.[0-9]*\.\([0-9]*\)/\1/'` changequote([, ])dnl AC_DEFINE_UNQUOTED(LIBINT_MAJOR_VERSION,$LIBINT_MAJOR_VERSION) AC_DEFINE_UNQUOTED(LIBINT_MINOR_VERSION,$LIBINT_MINOR_VERSION) AC_DEFINE_UNQUOTED(LIBINT_MICRO_VERSION,$LIBINT_MICRO_VERSION) AC_SUBST(LIBINT_MAJOR_VERSION) AC_SUBST(LIBINT_MINOR_VERSION) AC_SUBST(LIBINT_MICRO_VERSION) LIBINT_SO_VERSION=libint_so_version AC_SUBST(LIBINT_SO_VERSION) dnl --------- Features --------- AC_ARG_WITH(api-prefix, [ --with-api-prefix Prepend this string to every name in the library API (except for the types).], [ AC_DEFINE_UNQUOTED(LIBINT_API_PREFIX,"$withval") echo Using API prefix: $withval ]) LIBINT_CGSHELL_ORDERING_STANDARD=1 AC_SUBST(LIBINT_CGSHELL_ORDERING_STANDARD) LIBINT_CGSHELL_ORDERING_INTV3=2 AC_SUBST(LIBINT_CGSHELL_ORDERING_INTV3) LIBINT_CGSHELL_ORDERING_GAMESS=3 AC_SUBST(LIBINT_CGSHELL_ORDERING_GAMESS) LIBINT_CGSHELL_ORDERING_ORCA=4 AC_SUBST(LIBINT_CGSHELL_ORDERING_ORCA) LIBINT_CGSHELL_ORDERING_BAGEL=5 AC_SUBST(LIBINT_CGSHELL_ORDERING_BAGEL) libint_cgshell_ordering=standard AC_ARG_WITH(cartgauss-ordering, [ --with-cartgauss-ordering Use one of the following known orderings for shells of cartesian Gaussians: standard -- standard ordering (xxx, xxy, xxz, xyy, xyz, xzz, yyy, ...) intv3 -- intv3 ordering (yyy, yyz, yzz, zzz, xyy, xyz, xzz, xxy, xxz, xxx) gamess -- GAMESS ordering (xxx, yyy, zzz, xxy, xxz, yyx, yyz, zzx, zzy, xyz) orca -- ORCA ordering (hydrid between GAMESS and standard) bagel -- axis-permuted version of intv3 (xxx, xxy, xyy, yyy, xxz, xyz, yyz, xzz, yzz, zzz) The default is standard.], [ libint_cgshell_ordering=$withval ]) AC_MSG_RESULT([Using $libint_cgshell_ordering ordering of cartesian Gaussians]) case $libint_cgshell_ordering in standard) libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_STANDARD ;; intv3) libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_INTV3 ;; gamess) libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_GAMESS ;; orca) libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_ORCA ;; bagel) libint_cgshell_ordering=$LIBINT_CGSHELL_ORDERING_BAGEL ;; *) AC_MSG_ERROR([Invalid value for --with-cartgauss-ordering ($withval)]) ;; esac AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING,$libint_cgshell_ordering) AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_STANDARD,$LIBINT_CGSHELL_ORDERING_STANDARD) AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_INTV3,$LIBINT_CGSHELL_ORDERING_INTV3) AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_GAMESS,$LIBINT_CGSHELL_ORDERING_GAMESS) AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_ORCA,$LIBINT_CGSHELL_ORDERING_ORCA) AC_DEFINE_UNQUOTED(LIBINT_CGSHELL_ORDERING_BAGEL,$LIBINT_CGSHELL_ORDERING_BAGEL) LIBINT_SHELL_SET_STANDARD=1 AC_SUBST(LIBINT_SHELL_SET_STANDARD) LIBINT_SHELL_SET_ORCA=2 AC_SUBST(LIBINT_SHELL_SET_ORCA) libint_shell_set=standard AC_ARG_WITH(shell-set, [ --with-shell-set The library will support computation of shell sets sets subject to these restrictions: standard -- standard ordering: for (ab|cd): l(a) >= l(b), l(c) >= l(d), l(a)+l(b) <= l(c)+l(d) for (b|cd): l(c) >= l(d) orca -- ORCA ordering: for (ab|cd): l(a) <= l(b), l(c) <= l(d), l(a) < l(c) || (l(a) == l(c) && l(b) < l(d)) for (b|cd): l(c) <= l(d) The default is standard.], [ libint_shell_set=$withval ]) AC_MSG_RESULT([Will generate $libint_shell_set shell quartet sets]) case $libint_shell_set in standard) libint_shell_set=$LIBINT_SHELL_SET_STANDARD ;; orca) libint_shell_set=$LIBINT_SHELL_SET_ORCA ;; *) AC_MSG_ERROR([Invalid value for --with-shell-set ($withval)]) ;; esac LIBINT_SHELL_SET=$libint_shell_set AC_SUBST(LIBINT_SHELL_SET) AC_DEFINE_UNQUOTED(LIBINT_SHELL_SET,$libint_shell_set) AC_DEFINE_UNQUOTED(LIBINT_SHELL_SET_STANDARD,$LIBINT_SHELL_SET_STANDARD) AC_DEFINE_UNQUOTED(LIBINT_SHELL_SET_ORCA,$LIBINT_SHELL_SET_ORCA) AC_ARG_ENABLE(debug, [ --enable-debug Compile with debugging options], [ case $enableval in yes) DEBUG=yes ;; no) DEBUG=no ;; opt) DEBUG=opt ;; *) AC_MSG_ERROR([Invalid value for --enable-debug ($enableval)]) ;; esac ],[ DEBUG=no ] ) # can be used in the future to exclude source directories EXCLUDED_DIRS= AC_ARG_ENABLE(1body, [ --enable-1body=N Compile with support for up to N-th derivatives of 1-body integrals], [ case $enableval in yes) INCLUDE_ONEBODY=0 ;; no) INCLUDE_ONEBODY=no ;; *) if test $enableval -lt 0; then AC_MSG_ERROR([Invalid value for --enable-1body ($enableval)]) fi INCLUDE_ONEBODY=$enableval ;; esac ],[ INCLUDE_ONEBODY=0 ] ) AC_ARG_ENABLE(eri, [ --enable-eri=N Compile with support for up to N-th derivatives of electron repulsion integrals], [ case $enableval in yes) INCLUDE_ERI=0 ;; no) INCLUDE_ERI=no ;; *) if test $enableval -lt 0; then AC_MSG_ERROR([Invalid value for --enable-eri ($enableval)]) fi INCLUDE_ERI=$enableval ;; esac ],[ INCLUDE_ERI=0 ] ) AC_ARG_ENABLE(eri3, [ --enable-eri3=N Compile with support for up to N-th derivatives of 3-center electron repulsion integrals], [ case $enableval in yes) INCLUDE_ERI3=0 ;; no) INCLUDE_ERI3=no ;; *) if test $enableval -lt 0; then AC_MSG_ERROR([Invalid value for --enable-eri3 ($enableval)]) fi INCLUDE_ERI3=$enableval ;; esac ],[ INCLUDE_ERI3=no ] ) AC_ARG_ENABLE(eri2, [ --enable-eri2=N Compile with support for up to N-th derivatives of 2-center electron repulsion integrals], [ case $enableval in yes) INCLUDE_ERI2=0 ;; no) INCLUDE_ERI2=no ;; *) if test $enableval -lt 0; then AC_MSG_ERROR([Invalid value for --enable-eri2 ($enableval)]) fi INCLUDE_ERI2=$enableval ;; esac ],[ INCLUDE_ERI2=no ] ) AC_ARG_ENABLE(g12, [ --enable-g12=N Compile with support for N-th derivatives of MP2-F12 energies with Gaussian factors], [ case $enableval in yes) INCLUDE_G12=0 ;; no) INCLUDE_G12=no ;; *) if test $enableval -lt 0; then AC_MSG_ERROR([Invalid value for --enable-g12 ($enableval)]) fi INCLUDE_G12=$enableval ;; esac ],[ INCLUDE_G12=no ] ) AC_ARG_ENABLE(g12dkh, [ --enable-g12dkh=N Compile with support for N-th derivatives of DKH-MP2-F12 energies with Gaussian factors], [ case $enableval in yes) INCLUDE_G12DKH=0 ;; no) INCLUDE_G12DKH=no ;; *) if test $enableval -lt 0; then AC_MSG_ERROR([Invalid value for --enable-g12dkh ($enableval)]) fi INCLUDE_G12DKH=$enableval ;; esac ],[ INCLUDE_G12DKH=no ] ) LIBINT_MAX_AM=4 AC_ARG_WITH(max-am, [ --with-max-am=N Support Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...], [ case $withval in *,*) LIBINT_MAX_AM_LIST="$withval" AC_SUBST(LIBINT_MAX_AM_LIST) AC_DEFINE_UNQUOTED(LIBINT_MAX_AM_LIST, "$LIBINT_MAX_AM_LIST") LIBINT_MAX_AM=`echo $LIBINT_MAX_AM_LIST | tr , "\n" | sort -n | tail -n1` ;; *) if test $withval -le 0; then AC_MSG_ERROR([Invalid value for --with-max-am ($withval)]) else LIBINT_MAX_AM=$withval fi if test $LIBINT_MAX_AM -ge 8; then AC_MSG_ERROR([Value for --with-max-am too high ($withval). Are you sure you know what you are doing?]) fi ;; esac ] ) AC_DEFINE_UNQUOTED(LIBINT_MAX_AM,$LIBINT_MAX_AM) LIBINT_OPT_AM=$((($LIBINT_MAX_AM/2)+1)) AC_ARG_WITH(opt-am, [ --with-opt-am=N Optimize maximally for up to angular momentum N (N <= max-am).], [ case $withval in *,*) LIBINT_OPT_AM_LIST="$withval" AC_SUBST(LIBINT_OPT_AM_LIST) AC_DEFINE_UNQUOTED(LIBINT_OPT_AM_LIST, "$LIBINT_OPT_AM_LIST") LIBINT_OPT_AM=`echo $LIBINT_OPT_AM_LIST | tr , "\n" | sort -n | tail -n1` ;; *) if test $withval -le $LIBINT_MAX_AM; then LIBINT_OPT_AM=$withval fi ;; esac ] ) AC_DEFINE_UNQUOTED(LIBINT_OPT_AM,$LIBINT_OPT_AM) ERI_MAX_AM=$LIBINT_MAX_AM AC_ARG_WITH(eri-max-am, [ --with-eri-max-am=N Support ERIs for Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...], [ case $withval in *,*) ERI_MAX_AM_LIST="$withval" AC_SUBST(ERI_MAX_AM_LIST) AC_DEFINE_UNQUOTED(ERI_MAX_AM_LIST, "$ERI_MAX_AM_LIST") ;; *) if test $withval -le 0; then AC_MSG_ERROR([Invalid value for --with-eri-max-am ($withval)]) else ERI_MAX_AM=$withval fi if test $ERI_MAX_AM -ge 8; then AC_MSG_ERROR([Value for --with-eri-max-am too high ($withval). Are you sure you know what you are doing?]) fi AC_SUBST(ERI_MAX_AM) AC_DEFINE_UNQUOTED(ERI_MAX_AM,$ERI_MAX_AM) ;; esac ] ) ERI_OPT_AM=$LIBINT_OPT_AM AC_ARG_WITH(eri-opt-am, [ --with-eri-opt-am=N Optimize ERIs maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative levels as a list N0,N1,N2...], [ case $withval in *,*) ERI_OPT_AM_LIST="$withval" AC_SUBST(ERI_OPT_AM_LIST) AC_DEFINE_UNQUOTED(ERI_OPT_AM_LIST, "$ERI_OPT_AM_LIST") ;; *) if test $withval -le $ERI_MAX_AM; then ERI_OPT_AM=$withval AC_SUBST(ERI_OPT_AM) AC_DEFINE_UNQUOTED(ERI_OPT_AM,$ERI_OPT_AM) fi ;; esac ] ) if test X$INCLUDE_ERI != Xno; then AC_DEFINE_UNQUOTED(INCLUDE_ERI,$INCLUDE_ERI) LIBINT_SUPPORTS_ERI=yes AC_SUBST(LIBINT_SUPPORTS_ERI) LIBINT_ERI_DERIV=$INCLUDE_ERI AC_SUBST(LIBINT_ERI_DERIV) fi ONEBODY_MAX_AM=$LIBINT_MAX_AM AC_ARG_WITH(1body-max-am, [ --with-1body-max-am=N Support 1-e ints for Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...], [ case $withval in *,*) ONEBODY_MAX_AM_LIST="$withval" AC_SUBST(ONEBODY_MAX_AM_LIST) AC_DEFINE_UNQUOTED(ONEBODY_MAX_AM_LIST, "$ONEBODY_MAX_AM_LIST") ;; *) if test $withval -le 0; then AC_MSG_ERROR([Invalid value for --with-1body-max-am ($withval)]) else ONEBODY_MAX_AM=$withval fi if test $ONEBODY_MAX_AM -ge 8; then AC_MSG_ERROR([Value for --with-1body-max-am too high ($withval). Are you sure you know what you are doing?]) fi AC_SUBST(ONEBODY_MAX_AM) AC_DEFINE_UNQUOTED(ONEBODY_MAX_AM,$ONEBODY_MAX_AM) ;; esac ] ) ONEBODY_OPT_AM=$LIBINT_OPT_AM AC_ARG_WITH(1body-opt-am, [ --with-1body-opt-am=N Optimize 1-e ints maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative levels as a list N0,N1,N2...], [ case $withval in *,*) ONEBODY_OPT_AM_LIST="$withval" AC_SUBST(ONEBODY_OPT_AM_LIST) AC_DEFINE_UNQUOTED(ONEBODY_OPT_AM_LIST, "$ONEBODY_OPT_AM_LIST") ;; *) if test $withval -le $ONEBODY_MAX_AM; then ONEBODY_OPT_AM=$withval AC_SUBST(ONEBODY_OPT_AM) AC_DEFINE_UNQUOTED(ONEBODY_OPT_AM,$ONEBODY_OPT_AM) fi ;; esac ] ) if test X$INCLUDE_ONEBODY != Xno; then AC_DEFINE_UNQUOTED(INCLUDE_ONEBODY,$INCLUDE_ONEBODY) LIBINT_SUPPORTS_ONEBODY=yes AC_SUBST(LIBINT_SUPPORTS_ONEBODY) LIBINT_ONEBODY_DERIV=$INCLUDE_ONEBODY AC_SUBST(LIBINT_ONEBODY_DERIV) fi # check max am for 3-center ERIs, if needed ERI3_MAX_AM=$LIBINT_MAX_AM AC_ARG_WITH(eri3-max-am, [ --with-eri3-max-am=N Support 3-center ERIs for Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...], [ case $withval in *,*) ERI3_MAX_AM_LIST="$withval" AC_SUBST(ERI3_MAX_AM_LIST) AC_DEFINE_UNQUOTED(ERI3_MAX_AM_LIST, "$ERI3_MAX_AM_LIST") ;; *) if test $withval -le 0; then AC_MSG_ERROR([Invalid value for --with-eri3-max-am ($withval)]) else ERI3_MAX_AM=$withval fi if test $ERI3_MAX_AM -ge 8; then AC_MSG_ERROR([Value for --with-eri3-max-am too high ($withval). Are you sure you know what you are doing?]) fi AC_SUBST(ERI3_MAX_AM) AC_DEFINE_UNQUOTED(ERI3_MAX_AM,$ERI3_MAX_AM) ;; esac ] ) ERI3_OPT_AM=$LIBINT_OPT_AM AC_ARG_WITH(eri3-opt-am, [ --with-eri3-opt-am=N Optimize 3-center ERIs maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative levels as a list N0,N1,N2...], [ case $withval in *,*) ERI3_OPT_AM_LIST="$withval" AC_SUBST(ERI3_OPT_AM_LIST) AC_DEFINE_UNQUOTED(ERI3_OPT_AM_LIST, "$ERI3_OPT_AM_LIST") ;; *) if test $withval -le $ERI3_MAX_AM; then ERI3_OPT_AM=$withval AC_SUBST(ERI3_OPT_AM) AC_DEFINE_UNQUOTED(ERI3_OPT_AM,$ERI3_OPT_AM) fi ;; esac ] ) AC_ARG_ENABLE(eri3-pure-sh, [ --enable-eri3-pure-sh Assume the "unpaired" center of 3-center electron repulsion integrals will be transformed to pure solid harmonics], [ case $enableval in yes) ERI3_PURE_SH=yes ;; no) ERI3_PURE_SH=no ;; esac ],[ ERI3_PURE_SH=no ] ) if test X$INCLUDE_ERI3 != Xno; then AC_DEFINE_UNQUOTED(INCLUDE_ERI3,$INCLUDE_ERI3) if test X$ERI3_PURE_SH != Xno; then AC_DEFINE(ERI3_PURE_SH) fi fi # check max am for 2-center ERIs, if needed ERI2_MAX_AM=$LIBINT_MAX_AM AC_ARG_WITH(eri2-max-am, [ --with-eri2-max-am=N Support 2-center ERIs for Gaussians of angular momentum up to N. Can specify values for each derivative levels as a list N0,N1,N2...], [ case $withval in *,*) ERI2_MAX_AM_LIST="$withval" AC_SUBST(ERI2_MAX_AM_LIST) AC_DEFINE_UNQUOTED(ERI2_MAX_AM_LIST, "$ERI2_MAX_AM_LIST") ;; *) if test $withval -le 0; then AC_MSG_ERROR([Invalid value for --with-eri2-max-am ($withval)]) else ERI2_MAX_AM=$withval fi if test $ERI2_MAX_AM -ge 8; then AC_MSG_ERROR([Value for --with-eri2-max-am too high ($withval). Are you sure you know what you are doing?]) fi AC_SUBST(ERI2_MAX_AM) AC_DEFINE_UNQUOTED(ERI2_MAX_AM,$ERI2_MAX_AM) ;; esac ] ) ERI2_OPT_AM=$LIBINT_OPT_AM AC_ARG_WITH(eri2-opt-am, [ --with-eri2-opt-am=N Optimize 2-center ERIs maximally for up to angular momentum N (N <= max-am). Can specify values for each derivative levels as a list N0,N1,N2...], [ case $withval in *,*) ERI2_OPT_AM_LIST="$withval" AC_SUBST(ERI2_OPT_AM_LIST) AC_DEFINE_UNQUOTED(ERI2_OPT_AM_LIST, "$ERI2_OPT_AM_LIST") ;; *) if test $withval -le $ERI2_MAX_AM; then ERI2_OPT_AM=$withval AC_SUBST(ERI2_OPT_AM) AC_DEFINE_UNQUOTED(ERI2_OPT_AM,$ERI2_OPT_AM) fi ;; esac ] ) AC_ARG_ENABLE(eri2-pure-sh, [ --enable-eri2-pure-sh Assume the 2-center electron repulsion integrals will be transformed to pure solid harmonics], [ case $enableval in yes) ERI2_PURE_SH=yes ;; no) ERI2_PURE_SH=no ;; esac ],[ ERI2_PURE_SH=no ] ) if test X$INCLUDE_ERI2 != Xno; then AC_DEFINE_UNQUOTED(INCLUDE_ERI2,$INCLUDE_ERI2) if test X$ERI2_PURE_SH != Xno; then AC_DEFINE(ERI2_PURE_SH) fi fi # check max am for G12 integrals, if needed G12_MAX_AM=$LIBINT_MAX_AM AC_ARG_WITH(g12-max-am, [ --with-g12-max-am=N Support integrals for G12 methods of angular momentum up to N.], if test $withval -le 0; then AC_MSG_ERROR([Invalid value for --with-g12-max-am ($withval)]) else G12_MAX_AM=$withval fi ) G12_OPT_AM=$LIBINT_OPT_AM AC_ARG_WITH(g12-opt-am, [ --with-g12-opt-am=N Optimize G12 integrals for up to angular momentum N (N <= max-am).], if test $withval -le $G12_MAX_AM; then G12_OPT_AM=$withval fi ) AC_ARG_ENABLE(t1g12-support, [ --disable-t1g12-support Libint will not support [Ti,G12] integrals], [ case $enableval in yes) SUPPORT_T1G12=1 ;; no) SUPPORT_T1G12=0 ;; *) SUPPORT_T1G12=$enableval ;; esac ],[ SUPPORT_T1G12=1 ] ) AC_ARG_ENABLE(composite-evaluators, [ --disable-composite-evaluators Libint will not use composite evaluators (i.e. every evaluator wil compute one integral type only)], [ case $enableval in yes) LIBINT_USE_COMPOSITE_EVALUATORS=1 AC_MSG_RESULT([Will generate composite evaluators for multiple integral types]) ;; no) LIBINT_USE_COMPOSITE_EVALUATORS=0 AC_MSG_RESULT([Will generate separate evaluators for each integral type]) ;; *) LIBINT_USE_COMPOSITE_EVALUATORS=$enableval ;; esac ],[ LIBINT_USE_COMPOSITE_EVALUATORS=1 AC_MSG_RESULT([Will generate composite evaluators for multiple integral types]) ] ) AC_DEFINE_UNQUOTED(LIBINT_USE_COMPOSITE_EVALUATORS,$LIBINT_USE_COMPOSITE_EVALUATORS) if test "X$INCLUDE_G12" != "Xno"; then AC_DEFINE_UNQUOTED(INCLUDE_G12,$INCLUDE_G12) AC_SUBST(G12_MAX_AM) AC_SUBST(G12_OPT_AM) AC_SUBST(SUPPORT_T1G12) AC_DEFINE_UNQUOTED(G12_MAX_AM,$G12_MAX_AM) AC_DEFINE_UNQUOTED(G12_OPT_AM,$G12_OPT_AM) AC_DEFINE_UNQUOTED(SUPPORT_T1G12,$SUPPORT_T1G12) fi # check max am for G12DKH integrals, if needed G12DKH_MAX_AM=$LIBINT_MAX_AM AC_ARG_WITH(g12dkh-max-am, [ --with-g12dkh-max-am=N Support integrals for relativistic G12 methods of angular momentum up to N.], if test $withval -le 0; then AC_MSG_ERROR([Invalid value for --with-g12dkh-max-am ($withval)]) else G12DKH_MAX_AM=$withval fi ) G12DKH_OPT_AM=$LIBINT_OPT_AM AC_ARG_WITH(g12dkh-opt-am, [ --with-g12dkh-opt-am=N Optimize G12DKH integrals for up to angular momentum N (N <= max-am).], if test $withval -le $G12DKH_MAX_AM; then G12DKH_OPT_AM=$withval fi ) if test "X$INCLUDE_G12DKH" != "Xno"; then AC_DEFINE_UNQUOTED(INCLUDE_G12DKH,$INCLUDE_G12DKH) AC_SUBST(G12DKH_MAX_AM) AC_SUBST(G12DKH_OPT_AM) AC_DEFINE_UNQUOTED(G12DKH_MAX_AM,$G12DKH_MAX_AM) AC_DEFINE_UNQUOTED(G12DKH_OPT_AM,$G12DKH_OPT_AM) fi LIBINT_UNROLLING_THRESHOLD=100 AC_ARG_ENABLE(unrolling, [ --enable-unrolling Unroll shell sets into integrals (--enable-unrolling=S will unroll shell sets larger than S).], [ case $enableval in yes) LIBINT_UNROLLING_THRESHOLD=1000000000 ;; no) LIBINT_UNROLLING_THRESHOLD= AC_MSG_RESULT([Shell sets will not be unrolled]) ;; *) LIBINT_UNROLLING_THRESHOLD=$enableval ;; esac ]) if test X$LIBINT_UNROLLING_THRESHOLD != X; then if test X$LIBINT_UNROLLING_THRESHOLD = X1000000000; then AC_MSG_RESULT([All shell sets will be unrolled]) else AC_MSG_RESULT([Shell sets will be unrolled up to size $LIBINT_UNROLLING_THRESHOLD]) fi AC_DEFINE_UNQUOTED(LIBINT_ENABLE_UNROLLING, $LIBINT_UNROLLING_THRESHOLD) fi AC_ARG_ENABLE(generic-code, [ --enable-generic-code Use manually-written generic code.], [ case $enableval in yes) AC_DEFINE(LIBINT_ENABLE_GENERIC_CODE) AC_MSG_RESULT([Generic RR code will be used]) ;; no) AC_MSG_RESULT([Generic RR code will not be used]) ;; esac ]) LIBINT_VECTOR_LENGTH=1 AC_ARG_WITH(vector-length, [ --with-vector-length=N Compute integrals in vectors of length N.], [ if test $withval -gt 0; then LIBINT_VECTOR_LENGTH=$withval AC_DEFINE_UNQUOTED(LIBINT_VECTOR_LENGTH,$withval) AC_MSG_RESULT([Using vector length: $withval]) fi ]) if test $LIBINT_VECTOR_LENGTH -gt 1; then LIBINT_VECTOR_METHOD=block AC_ARG_WITH(vector-method, [ --with-vector-method Specifies how to vectorize integrals. Allowed values are 'block' (default), and 'line'.], [ LIBINT_VECTOR_METHOD=$withval ]) case $LIBINT_VECTOR_METHOD in block) ;; line) ;; *) AC_MSG_ERROR([Unrecognized vector method: $LIBINT_VECTOR_METHOD]) ;; esac AC_DEFINE_UNQUOTED(LIBINT_VECTOR_METHOD,"$LIBINT_VECTOR_METHOD") AC_MSG_RESULT([Using vector method: $LIBINT_VECTOR_METHOD]) fi AC_ARG_ENABLE(single-evaltype, AS_HELP_STRING([--enable-single-evaltype],[Generate single evaluator type (i.e. all tasks use the same evaluator)]), [ if test X$enableval = Xyes; then enable_single_evaltype=1 else enable_single_evaltype=0 fi ], [ enable_single_evaltype=1 ] ) if test X$enable_single_evaltype = X1; then AC_DEFINE(LIBINT_SINGLE_EVALTYPE) AC_MSG_RESULT([Will generate single evaluator type]) else AC_MSG_RESULT([Will generate specialized evaluator types for each task]) AC_MSG_ERROR([Cannot generate specialized evaluator types yet]) fi libint_generate_gma=0 AC_ARG_ENABLE(fma, [ --enable-fma Generate FMA (fused multiply-add) instructions (CXXGEN must support C++11; to benefit must have FMA-capable hardware and compiler).], [ case $enableval in yes) libint_generate_gma=1 AC_DEFINE(LIBINT_GENERATE_FMA) AC_MSG_RESULT([Will generate FMA instructions]) ;; no) AC_MSG_RESULT([Will not generate FMA instructions]) ;; esac ], [ AC_MSG_RESULT([Will not generate FMA instructions]) ]) AC_ARG_ENABLE(accum-ints, [ --enable-accum-ints Accumulate integrals to the buffer, rather than copy.], [ case $enableval in yes) AC_DEFINE(LIBINT_ACCUM_INTS) AC_MSG_RESULT([Will accumulate integrals to the buffer]) ;; no) AC_MSG_RESULT([Will copy integrals to the buffer]) ;; esac ], [ AC_MSG_RESULT([Will copy integrals to the buffer]) ]) AC_ARG_ENABLE(flop-counter, [ --enable-flop-counter Support (approximate) FLOP counting by the library. CXXGEN must support C++11!], [ case $enableval in yes) AC_DEFINE(LIBINT_FLOP_COUNT) AC_MSG_RESULT([FLOP counter will be supported]) ;; no) AC_MSG_RESULT([FLOP counter will not be supported]) ;; esac ], [ AC_MSG_RESULT([FLOP counter will not be supported]) ]) AC_ARG_ENABLE(profile, [ --enable-profile Turn on profiling instrumentation of the library. CXXGEN must support C++11!], [ case $enableval in yes) AC_DEFINE(LIBINT_PROFILE) AC_MSG_RESULT([Profiling instrumentation enabled (generated code will require C++11)]) ;; no) AC_MSG_RESULT([Profiling instrumentation disabled]) ;; esac ], [ AC_MSG_RESULT([Profiling instrumentation disabled]) ]) acx_contracted_ints=yes AC_ARG_ENABLE(contracted-ints, [ --enable-contracted-ints Turn on support for contracted integrals.], [ case $enableval in no) acx_contracted_ints=no ;; esac ]) if test "X$acx_contracted_ints" = Xyes; then AC_DEFINE(LIBINT_CONTRACTED_INTS) AC_MSG_RESULT([Will support contracted integrals]) else AC_MSG_RESULT([Will not support contracted integrals]) fi AC_SUBST(LIBINT_CONTRACTED_INTS, $acx_contracted_ints) dnl dnl Preferred strategies for evaluation dnl AC_ARG_WITH(eri-strategy, [ --with-eri-strategy Compute ERIs using the following strategy. This option is for experts ONLY.], [ case $withval in OS) AC_DEFINE_UNQUOTED(LIBINT_ERI_STRATEGY,0) ;; HGP) AC_DEFINE_UNQUOTED(LIBINT_ERI_STRATEGY,1) ;; HL) AC_DEFINE_UNQUOTED(LIBINT_ERI_STRATEGY,2) ;; esac AC_MSG_RESULT([Using ERI strategy: $withval]) ], [AC_DEFINE(LIBINT_ERI_STRATEGY,1)] ) BUILDID="libint_buildid" AC_ARG_WITH(build-id, [ --with-build-id Gives an identifier for the build.], BUILDID=$withval ) AC_SUBST(BUILDID) AC_DEFINE_UNQUOTED(LIBINT_BUILDID,"$BUILDID") if test "$BUILDID"; then LIBINT_VERSION="$LIBINT_MMM_VERSION-$BUILDID" else LIBINT_VERSION="$LIBINT_MMM_VERSION" fi AC_DEFINE_UNQUOTED(LIBINT_VERSION, "$LIBINT_VERSION") AC_SUBST(LIBINT_VERSION) ac_default_prefix="/usr/local/libint/$LIBINT_VERSION" AC_ARG_WITH(cxx, [ --with-cxx Gives the name of the C++ compiler to use.], CXX=$withval ) CXXFLAGS_OPT= AC_ARG_WITH(cxx-optflags, [ --with-cxx-optflags Gives optimization flags for the C++ compiler.], if test "X$withval" != "Xyes" -a "X$withval" != "Xno"; then CXXFLAGS_OPT=$withval fi ) AC_ARG_WITH(cxxgen, [ --with-cxxgen Gives the name of the C++ compiler to compile generated code.], CXXGEN=$withval ) CXXGENFLAGS_OPT= AC_ARG_WITH(cxxgen-optflags, [ --with-cxxgen-optflags Gives optimization flags for the C++ compiler for generated source.], if test "X$withval" != "Xyes" -a "X$withval" != "Xno"; then CXXGENFLAGS_OPT=$withval fi ) AC_ARG_WITH(cxxdepend, [ --with-cxxdepend Gives the name of the C++ compiler with which to extract dependency information.], CXXDEPEND=$withval ) AC_ARG_WITH(ranlib, [ --with-ranlib Gives the name of the ranlib program.], RANLIB=$withval ) AC_ARG_WITH(ar, [ --with-ar Names the archive creator.], AR=$withval ) ARFLAGS=r AC_ARG_WITH(ar-flags, [ --with-ar-flags Flags for the the archive creator.], ARFLAGS=$withval ) AC_SUBST(ARFLAGS) AC_ARG_WITH(ld, [ --with-ld Names the object linker.], LD=$withval ) libintincludedir=$includedir AC_ARG_WITH(libint-includedir, [ --with-libint-includedir Specifies include file install subdir.], libintincludedir=$withval ) AC_SUBST(libintincludedir) EXPORTDIR=libint-$LIBINT_VERSION AC_ARG_WITH(libint-exportdir, [ --with-libint-exportdir Specifies export directory name. Default is libint-.], EXPORTDIR=$withval ) AC_SUBST(EXPORTDIR) AC_ARG_WITH(incdirs, [ --with-incdirs Specifies include directories (-Idir1 -Idir2).], EXTRAINCDIRS=$withval CPPFLAGS=$withval echo Using extra include directories: $withval ) AC_ARG_WITH(libs, [ --with-libs Specifies libraries (-llib1 -llib2).], LIBS=$withval echo Using extra libraries: $withval ) AC_ARG_WITH(libdirs, [ --with-libdirs Specifies library directories (-Ldir1 -Ldir2).], LIBDIRS=$withval LDFLAGS=$withval echo Using extra library directories: $withval ) SCRATCHDIR=tmp AC_ARG_WITH(scratchdir, [ --with-scratchdir Specifies the location for the machine-generated library source and object files.], SCRATCHDIR=$withval ) AC_SUBST(SCRATCHDIR) PKGCONFIGDIR='$(libdir)/pkgconfig' AC_ARG_WITH(pkgconfigdir, [ --with-pkgconfigdir Specifies the location to put pkg-config's data file. Default is $(libdir)/pkgconfig.], PKGCONFIGDIR=$withval ) AC_SUBST(PKGCONFIGDIR) dnl --------- Want absolute path for srcdir, not relative. --------- if test X$ac_srcdir_defaulted = Xyes; then case $srcdir in ..*) srcdir=`(cd $srcdir; pwd)` #srcdir=`(cd $srcdir; echo $PWD)` ;; esac fi dnl --------- Checks for programs. --------- AC_PROG_MAKE_SET AC_PROG_LN_S AC_PROG_INSTALL # if not given a C++ compiler if test "X$CXX" = "X"; then AC_CHECK_PROGS(CXX, clang++ icpc xlC_r g++ c++ CC, c++) fi # if not given a C++ compiler for generated source, use CXX if test "X$CXXGEN" = X; then CXXGEN=$CXX fi AC_SUBST(CXXGEN) AC_SUBST(CXXGENFLAGS) # discard CXXFLAGS provided by the C++ detection macros initial_CXXFLAGS="$CXXFLAGS" AC_PROG_CXX AC_PROG_CXXCPP CXXFLAGS="$initial_CXXFLAGS" AC_CHECK_PROG(AR,ar,ar) AC_CHECK_PROG(PERL,perl,perl) AC_CHECK_PROGS(TAR,gnutar tar,tar) AC_CHECK_PROGS(PYTHON,python python3 python2 python2.7,python) AC_PATH_PROG(DOXYGEN,doxygen,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(PDFLATEX,pdflatex,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(PSLATEX,pslatex,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(DVIPS,dvips,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(LATEX,latex,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(LATEX2HTML,latex2html,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(BIBTEX,bibtex,,$PATH:/usr/local/bin:/opt/local/bin) dnl The lack of certain tools is a show stopper changequote(<<, >>)dnl if [ X$PERL = X ]; then echo "Could not find program: perl" exit 1 fi if [ X$PYTHON = X ]; then echo "Could not find program: python" exit 1 fi changequote([, ])dnl dnl -------- Checks for compiler/linker options. ---------- # set the optimization default if neither CXXFLAGS or --with-*-optflags were given if test "X$CXXFLAGS_OPT" = X -a "X$CXXFLAGS" = X; then CXXFLAGS_OPT=-O2 fi if test "X$CXXGENFLAGS_OPT" = X -a "X$CXXGENFLAGS" = X; then AC_MSG_WARN([C++ optimization options are not given! For optimum performance give CXXGENFLAGS or use --with-cxxgen-optflags configure option]) CXXGENFLAGS_OPT="-O2 -DNDEBUG" fi # options needed only for debugging CXXFLAGS_DBG=-g # options that are always needed CXXFLAGS_MISC= # now form CXXGENFLAGS ... if test "X$CXXGENFLAGS" = X; then CXXGENFLAGS=$CXXFLAGS fi if test $DEBUG = yes; then CXXGENFLAGS="$CXXGENFLAGS $CXXFLAGS_DBG $CXXFLAGS_MISC" LDFLAGS="$LDFLAGS -g" elif test $DEBUG = opt; then CXXGENFLAGS="$CXXGENFLAGS $CXXFLAGS_DBG $CXXGENFLAGS_OPT $CXXFLAGS_MISC" LDFLAGS="$LDFLAGS -g" else CXXGENFLAGS="$CXXGENFLAGS $CXXGENFLAGS_OPT $CXXFLAGS_MISC" fi # ... and CXXFLAGS if test $DEBUG = yes; then CXXFLAGS="$CXXFLAGS $CXXFLAGS_DBG $CXXFLAGS_MISC" LDFLAGS="$LDFLAGS -g" elif test $DEBUG = opt; then CXXFLAGS="$CXXFLAGS $CXXFLAGS_DBG $CXXFLAGS_OPT $CXXFLAGS_MISC" LDFLAGS="$LDFLAGS -g" else CXXFLAGS="$CXXFLAGS $CXXFLAGS_OPT $CXXFLAGS_MISC" fi OBJSUF=o LIBSUF=a dnl -- check how dependency information is built -- # The GNU compilers work with: CXXDEPENDSUF=none CXXDEPENDFLAGS=-M /bin/rm -f depcheck.u depcheck.c depcheck.o # Check for an IBM visual age C++ compiler echo "#include " > depcheck.cc $CXX $CPPFLAGS $CXXFLAGS -M -E depcheck.cc > /dev/null 2>&1 if test -f depcheck.u; then CXXDEPENDSUF=u CXXDEPENDFLAGS="-M -E" fi /bin/rm -f depcheck.u depcheck.c depcheck.o if test "X$CXXDEPEND" = X; then CXXDEPEND=$CXX fi AC_SUBST(CXXDEPEND) AC_SUBST(CXXDEPENDSUF) AC_SUBST(CXXDEPENDFLAGS) dnl -- special architecture options -- # nothing so far AC_SUBST(EXTRAINCLUDE) AC_SUBST(EXTRADEFINES) AC_SUBST(CXXFLAGS) AC_SUBST(LIBDIRS) AC_SUBST(LD) AC_SUBST(LDFLAGS) AC_SUBST(OBJSUF) AC_SUBST(LIBSUF) dnl ---------- Checks for "standard" header files. ----------- AC_HEADER_STDC AC_CHECK_HEADERS(limits.h stdint.h) dnl ---------- Check for posix_memalign ---------------------- AC_CHECK_FUNC(posix_memalign,[have_posix_memalign=1 AC_DEFINE(HAVE_POSIX_MEMALIGN)],[have_posix_memalign=0]) if test "X$have_posix_memalign" != "X0"; then # control memory alignment if posix_memalign is found # if vectorization is off (default) then let the default alignment be determined by the system # if vectorization is on then the default alignment is veclen * sizeof(LIBINT2_REALTYPE) # see default_params.cc to see this logic in action LIBINT_ALIGN_SIZE=default # this will be interpreted as "use the default alignment" AC_ARG_WITH(align-size, [ --with-align-size (EXPERT) if posix_memalign is available, this will specify alignment of Libint data, in units of sizeof(LIBINT2_REALTYPE). Default is to use built-in heuristics.], [ if test "X$withval" != "Xdefault"; then LIBINT_ALIGN_SIZE=$withval if test $LIBINT_ALIGN_SIZE -lt 1; then AC_MSG_ERROR([Invalid alignment: $LIBINT_ALIGN_SIZE]) fi fi ] ) if test "X$LIBINT_ALIGN_SIZE" != "Xdefault"; then AC_MSG_RESULT([will use custom memory alignment: $LIBINT_ALIGN_SIZE * sizeof(LIBINT2_REALTYPE)]) else LIBINT_ALIGN_SIZE=0 fi AC_DEFINE_UNQUOTED(LIBINT_ALIGN_SIZE, $LIBINT_ALIGN_SIZE) else # no posix_memalign = death echo "did not find posix_memalign ... this SHOULD NOT happen. Cannot proceed." exit 1 fi dnl ------------------ Check for support for C++11 standard features -------------- enable_cpptr1=no # TR1's array seems to be broken on OS X acx_with_boost=yes ACX_CHECK_CPP11 if test "X$acx_have_cxx11" = "Xno"; then AC_MSG_ERROR([C++11 support is required to compile the Libint compiler. Obtain a recent C++ compiler that supports C++11, or consider using a pregenerated library]) fi # to support FMA CXXGEN must be able to compile C++11 # NB -std=c++11 is not added to CXXGENFLAGS automatically! if test "X$libint_generate_gma" = "X1" -a "X$CXXGEN_SUPPORTS_CPP11" = "Xno"; then AC_MSG_ERROR([CXXGEN must support C++11 to provide FMA support. Add -std=c++11 to CXXGENFLAGS.]) fi dnl ------------------ Check for gmp C++ interface ----------------------- ACX_CHECK_GMPXX if test "X$acx_have_gmpxx" = "Xno"; then AC_MSG_ERROR([cannot link against GMP C++ library. Please get the latest GMP with support for C++. It can be obtained at gmplib.org .]) fi dnl ---------- Check for optional MPFR library (needed for high-precision testing) -------- AC_ARG_ENABLE(mpfr, [ --enable-mpfr Use MPFR library to test Libint integrals in high precision.], [ case $enableval in yes) AC_CHECK_HEADER(mpfr.h,[ AC_MSG_CHECKING([if MPFR library is usable]) LIBS="-lmpfr $LIBS" AC_LINK_IFELSE( [AC_LANG_PROGRAM( [[#include ]], [[ mpfr_t x; mpfr_init(x); ]] ) ], [AC_MSG_RESULT([yes]) AC_DEFINE(HAVE_MPFR) ], [ AC_MSG_RESULT([no]) ] ) ] ) ;; esac ] ) dnl ------------------ Check for shared_ptr ----------------------- HAVE_SHARED_PTR=no AC_MSG_CHECKING([for Boost::shared_ptr]) AC_COMPILE_IFELSE( [AC_LANG_PROGRAM( [[#include ]], [[ boost::shared_ptr a(new int); boost::shared_ptr b = a; ]] ) ], [AC_MSG_RESULT([yes]) HAVE_SHARED_PTR=boost AC_DEFINE(HAVE_SHARED_PTR_IN_BOOST) ], [ AC_MSG_RESULT([no]) ] ) if test "X$HAVE_SHARED_PTR" = "Xno"; then AC_MSG_CHECKING([for std::shared_ptr]) AC_COMPILE_IFELSE( [AC_LANG_PROGRAM( [[#include ]], [[ std::shared_ptr a(new int); std::shared_ptr b = a; ]] ) ], [AC_MSG_RESULT([yes]) HAVE_SHARED_PTR=std ], [ AC_MSG_RESULT([no]) AC_MSG_ERROR([shared_ptr is required. Please download Boost from boost.org or use C++ compiler that supports shared_ptr.]) ] ) fi AC_MSG_CHECKING([for Boost::mpl::for_each]) AC_COMPILE_IFELSE( [AC_LANG_PROGRAM( [[#include #include #include struct P { template void operator()(T x) const { std::cout << x << std::endl; } }; ]], [[ typedef boost::mpl::list tlist; boost::mpl::for_each(P()); ]] ) ], [AC_MSG_RESULT([yes]) ], [ AC_MSG_RESULT([no]) AC_MSG_ERROR([Boost::mpl is required. Please use the latest Boost library from boost.org and/or most standard-compliant C++ compiler.]) ] ) dnl ------------------ Check for Eigen library ----------------------- ACX_CHECK_EIGEN if test "X$acx_have_eigen" = "Xyes"; then AC_SUBST(LIBINT_HAS_EIGEN,$acx_have_eigen) fi dnl -- Checks for typedefs, structures, and compiler characteristics. -- AC_TYPE_SIZE_T CPPFLAGS="$CPPFLAGS" CXX="$CXX" CXXFLAGS="$CXXFLAGS" \ LD="$LD" LDFLAGS="$LDFLAGS" LIBS="-lm $LIBS $FLIBS" \ LN_S="$LN_S" NM="$NM" RANLIB="$RANLIB" dnl --------- expand some variables ----------- DATADIR_ABSOLUTE=`eval echo $datarootdir`/libint/$LIBINT_VERSION AC_SUBST(DATADIR_ABSOLUTE) dnl Check if sources compiled with CXX and CXXGEN can be linked together CXX_COMPATIBLE_WITH_CXXGEN=yes if test "X$CXX" != "X$CXXGEN"; then AC_MSG_CHECKING([[for compatible cxx and cxxgen compilers]]) echo "extern void func1(); int main(int argc, char**argv) { func1(); } " > linkcheck1.cc echo "void func1() {}" > linkcheck2.cc $CXX $CPPFLAGS $CXXFLAGS -c linkcheck1.cc > /dev/null 2>&1 $CXXGEN $CPPFLAGS $CXXGENFLAGS -c linkcheck2.cc > /dev/null 2>&1 $LD $LDFLAGS -o linkcheck1 linkcheck1.o linkcheck2.o > /dev/null 2>&1 $CXX $LDFLAGS -o linkcheck2 linkcheck1.o linkcheck2.o > /dev/null 2>&1 $CXXGEN $LDFLAGS -o linkcheck3 linkcheck1.o linkcheck2.o > /dev/null 2>&1 if test -f linkcheck1 -a -f linkcheck2 -a -f linkcheck3; then AC_MSG_RESULT([[yes]]) else AC_MSG_RESULT([[no]]) AC_MSG_WARN([[Compilers cxx and cxxgen produce incompatible code! You will not be able to test generated code.]]) CXX_COMPATIBLE_WITH_CXXGEN=no fi /bin/rm -f linkcheck1 linkcheck2 linkcheck3 linkcheck1.cc linkcheck2.cc linkcheck1.o linkcheck2.o fi AC_SUBST(CXX_COMPATIBLE_WITH_CXXGEN) dnl ------------------ Check if real type is given and is usable with CXXGEN ----------------------- AC_ARG_WITH(real-type, [ --with-real-type Compute all integrals using the given real type (default: double).], [ AC_DEFINE_UNQUOTED(LIBINT_USER_DEFINED_REAL,"$withval") libint_user_defined_real=$withval AC_MSG_RESULT([Using real type: $withval]) ]) # extra includes may be needed in that case! if test "X$libint_user_defined_real" != "X"; then copy_CXX=$CXX copy_CXXFLAGS=$CXXFLAGS CXX=$CXXGEN CXXFLAGS=$CXXGENFLAGS AC_ARG_WITH(real-type-includes, [ --with-real-type-includes Additional includes necessary to use the real type (default: none).], [ AC_DEFINE_UNQUOTED(LIBINT_USER_DEFINED_REAL_INCLUDES,"$withval") libint_user_defined_real_includes=$withval ] ) AC_MSG_CHECKING([if $libint_user_defined_real is usable]) # by default should look for SIMD vector types in src/lib/libint copy2_CXXFLAGS=$CXXFLAGS CXXFLAGS="$CXXFLAGS -Iinclude -I$srcdir/src/lib/libint" AC_COMPILE_IFELSE( [AC_LANG_PROGRAM( [[#include $libint_user_defined_real_includes ]], [[ $libint_user_defined_real x1; $libint_user_defined_real x2 = 2.0; $libint_user_defined_real x3 = x2; $libint_user_defined_real x4 = x2 + x3; $libint_user_defined_real x5 = x2 - x3; $libint_user_defined_real x6 = x2 * x3; $libint_user_defined_real x7 = 2 * x2; $libint_user_defined_real x8 = x2 * 3; x6 += x2 * x3; x7 -= 3 * x3; ]] ) ], [AC_MSG_RESULT([yes]) CXXFLAGS=$copy2_CXXFLAGS ], [AC_MSG_RESULT([no]) AC_MSG_ERROR([[real type $libint_user_defined_real is not usable, perhaps extra -I directories or extra #include's are needed?]]) ] ) # CXXFLAGS may have changed CXXGENFLAGS=$CXXFLAGS CXX=$copy_CXX CXXFLAGS=$copy_CXXFLAGS fi dnl --------- Shared library configuration. --------- dnl by default make only static libraries LT_INIT([disable-shared]) LT_LANG([C++]) OBJSUF=lo LIBSUF=la ENABLESHARED=yes AC_SUBST(ENABLESHARED) dnl -- configure tester -- TESTER_ARGS="(\"1 0 1 0 1\", \"1 0 1 0 10000\", \"1 1 1 1 1\", \"1 1 1 1 10000\", \"2 0 2 0 1\", \"2 1 2 0 10000\", \"1 1 1 1 10000 16 0\", \"1 1 1 1 10000 16 1\", \"1 1 1 1 10000 1 1\", \"1 1 1 1 1 16 0\", \"1 1 1 1 1 16 1\", \"1 1 1 1 10000 16 0 1\")" TESTER_ARGS_LONG="(\"3 0 3 0 10000\", \"4 0 4 0 10000\", \"2 2 2 2 1\", \"2 2 2 2 10000\")" AC_SUBST(TESTER_ARGS) AC_SUBST(TESTER_ARGS_LONG) dnl -- make Makefiles in object tree -- $PERL $srcdir/bin/objectdir.pl $EXCLUDED_DIRS $srcdir AC_CONFIG_FILES([src/bin/test_eri/test_eri.pl],[chmod +x src/bin/test_eri/test_eri.pl]) AC_CONFIG_FILES([src/bin/test_eri/time_eri.pl],[chmod +x src/bin/test_eri/time_eri.pl]) AC_CONFIG_FILES([src/bin/test_eri/run_time_eri.pl],[chmod +x src/bin/test_eri/run_time_eri.pl]) AC_CONFIG_FILES([src/bin/test_eri/stdtests.pl],[chmod +x src/bin/test_eri/stdtests.pl]) AC_CONFIG_FILES([src/bin/test_eri/run_timing_suite.pl],[chmod +x src/bin/test_eri/run_timing_suite.pl]) AC_CONFIG_FILES(src/bin/MakeVars src/lib/MakeVars src/lib/MakeRules src/lib/libint/MakeVars.features doc/MakeVars doc/MakeRules doc/progman/macros.tex doc/classdoc/doxygen.cfg include/libint2/cgshell_ordering.h include/libint2/basis.h libint2.pc) dnl --------- Done! --------- AC_OUTPUT libint-2.3.0-beta.3/doc/000077500000000000000000000000001303576675600146365ustar00rootroot00000000000000libint-2.3.0-beta.3/doc/Libint_Logo3.ai000066400000000000000000041724121303576675600174500ustar00rootroot00000000000000%PDF-1.5 %âãÏÓ 1 0 obj <>/OCGs[7 0 R]>>/Pages 3 0 R/Type/Catalog>> endobj 2 0 obj <>stream application/pdf Libint_Logo3 2012-10-25T16:16:37-04:00 2012-10-25T16:16:37-04:00 2012-10-25T16:16:37-04:00 Adobe Illustrator CS6 (Macintosh) 256 152 JPEG /9j/4AAQSkZJRgABAgEASABIAAD/7QAsUGhvdG9zaG9wIDMuMAA4QklNA+0AAAAAABAASAAAAAEA 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1 0 0 1 %%EndDefaults %%BeginProlog %%BeginResource: procset Adobe_AGM_Utils 1.0 0 %%Version: 1.0 0 %%Copyright: Copyright(C)2000-2006 Adobe Systems, Inc. All Rights Reserved. systemdict/setpacking known {currentpacking true setpacking}if userdict/Adobe_AGM_Utils 75 dict dup begin put /bdf {bind def}bind def /nd{null def}bdf /xdf {exch def}bdf /ldf {load def}bdf /ddf {put}bdf /xddf {3 -1 roll put}bdf /xpt {exch put}bdf /ndf { exch dup where{ pop pop pop }{ xdf }ifelse }def /cdndf { exch dup currentdict exch known{ pop pop }{ exch def }ifelse }def /gx {get exec}bdf /ps_level /languagelevel where{ pop systemdict/languagelevel gx }{ 1 }ifelse def /level2 ps_level 2 ge def /level3 ps_level 3 ge def /ps_version {version cvr}stopped{-1}if def /set_gvm {currentglobal exch setglobal}bdf /reset_gvm {setglobal}bdf /makereadonlyarray { /packedarray where{pop packedarray }{ array astore readonly}ifelse }bdf /map_reserved_ink_name { dup type/stringtype eq{ dup/Red eq{ pop(_Red_) }{ dup/Green eq{ pop(_Green_) }{ dup/Blue eq{ pop(_Blue_) }{ dup()cvn eq{ pop(Process) }if }ifelse }ifelse }ifelse }if }bdf /AGMUTIL_GSTATE 22 dict def /get_gstate { AGMUTIL_GSTATE begin /AGMUTIL_GSTATE_clr_spc currentcolorspace def /AGMUTIL_GSTATE_clr_indx 0 def /AGMUTIL_GSTATE_clr_comps 12 array def mark currentcolor counttomark {AGMUTIL_GSTATE_clr_comps AGMUTIL_GSTATE_clr_indx 3 -1 roll put /AGMUTIL_GSTATE_clr_indx AGMUTIL_GSTATE_clr_indx 1 add def}repeat pop /AGMUTIL_GSTATE_fnt rootfont def /AGMUTIL_GSTATE_lw currentlinewidth def /AGMUTIL_GSTATE_lc currentlinecap def /AGMUTIL_GSTATE_lj currentlinejoin def /AGMUTIL_GSTATE_ml currentmiterlimit def currentdash/AGMUTIL_GSTATE_do xdf/AGMUTIL_GSTATE_da xdf /AGMUTIL_GSTATE_sa currentstrokeadjust def /AGMUTIL_GSTATE_clr_rnd currentcolorrendering def /AGMUTIL_GSTATE_op currentoverprint def /AGMUTIL_GSTATE_bg currentblackgeneration cvlit def /AGMUTIL_GSTATE_ucr currentundercolorremoval cvlit def currentcolortransfer cvlit/AGMUTIL_GSTATE_gy_xfer xdf cvlit/AGMUTIL_GSTATE_b_xfer xdf cvlit/AGMUTIL_GSTATE_g_xfer xdf cvlit/AGMUTIL_GSTATE_r_xfer xdf /AGMUTIL_GSTATE_ht currenthalftone def /AGMUTIL_GSTATE_flt currentflat def end }def /set_gstate { AGMUTIL_GSTATE begin AGMUTIL_GSTATE_clr_spc setcolorspace AGMUTIL_GSTATE_clr_indx{AGMUTIL_GSTATE_clr_comps AGMUTIL_GSTATE_clr_indx 1 sub get /AGMUTIL_GSTATE_clr_indx AGMUTIL_GSTATE_clr_indx 1 sub def}repeat setcolor AGMUTIL_GSTATE_fnt setfont AGMUTIL_GSTATE_lw setlinewidth AGMUTIL_GSTATE_lc setlinecap AGMUTIL_GSTATE_lj setlinejoin AGMUTIL_GSTATE_ml setmiterlimit AGMUTIL_GSTATE_da AGMUTIL_GSTATE_do setdash AGMUTIL_GSTATE_sa setstrokeadjust AGMUTIL_GSTATE_clr_rnd setcolorrendering AGMUTIL_GSTATE_op setoverprint AGMUTIL_GSTATE_bg cvx setblackgeneration AGMUTIL_GSTATE_ucr cvx setundercolorremoval AGMUTIL_GSTATE_r_xfer cvx AGMUTIL_GSTATE_g_xfer cvx AGMUTIL_GSTATE_b_xfer cvx AGMUTIL_GSTATE_gy_xfer cvx setcolortransfer AGMUTIL_GSTATE_ht/HalftoneType get dup 9 eq exch 100 eq or { currenthalftone/HalftoneType get AGMUTIL_GSTATE_ht/HalftoneType get ne { mark AGMUTIL_GSTATE_ht{sethalftone}stopped cleartomark }if }{ AGMUTIL_GSTATE_ht sethalftone }ifelse AGMUTIL_GSTATE_flt setflat end }def /get_gstate_and_matrix { AGMUTIL_GSTATE begin /AGMUTIL_GSTATE_ctm matrix currentmatrix def end get_gstate }def /set_gstate_and_matrix { set_gstate AGMUTIL_GSTATE begin AGMUTIL_GSTATE_ctm setmatrix end }def /AGMUTIL_str256 256 string def /AGMUTIL_src256 256 string def /AGMUTIL_dst64 64 string def /AGMUTIL_srcLen nd /AGMUTIL_ndx nd /AGMUTIL_cpd nd /capture_cpd{ //Adobe_AGM_Utils/AGMUTIL_cpd currentpagedevice ddf }def /thold_halftone { level3 {sethalftone currenthalftone} { dup/HalftoneType get 3 eq { sethalftone currenthalftone }{ begin Width Height mul{ Thresholds read{pop}if }repeat end currenthalftone }ifelse }ifelse }def /rdcmntline { currentfile AGMUTIL_str256 readline pop (%)anchorsearch{pop}if }bdf /filter_cmyk { dup type/filetype ne{ exch()/SubFileDecode filter }{ exch pop } ifelse [ exch { AGMUTIL_src256 readstring pop dup length/AGMUTIL_srcLen exch def /AGMUTIL_ndx 0 def AGMCORE_plate_ndx 4 AGMUTIL_srcLen 1 sub{ 1 index exch get AGMUTIL_dst64 AGMUTIL_ndx 3 -1 roll put /AGMUTIL_ndx AGMUTIL_ndx 1 add def }for pop AGMUTIL_dst64 0 AGMUTIL_ndx getinterval } bind /exec cvx ]cvx }bdf /filter_indexed_devn { cvi Names length mul names_index add Lookup exch get }bdf /filter_devn { 4 dict begin /srcStr xdf /dstStr xdf dup type/filetype ne{ 0()/SubFileDecode filter }if [ exch [ /devicen_colorspace_dict/AGMCORE_gget cvx/begin cvx currentdict/srcStr get/readstring cvx/pop cvx /dup cvx/length cvx 0/gt cvx[ Adobe_AGM_Utils/AGMUTIL_ndx 0/ddf cvx names_index Names length currentdict/srcStr get length 1 sub{ 1/index cvx/exch cvx/get cvx currentdict/dstStr get/AGMUTIL_ndx/load cvx 3 -1/roll cvx/put cvx Adobe_AGM_Utils/AGMUTIL_ndx/AGMUTIL_ndx/load cvx 1/add cvx/ddf cvx }for currentdict/dstStr get 0/AGMUTIL_ndx/load cvx/getinterval cvx ]cvx/if cvx /end cvx ]cvx bind /exec cvx ]cvx end }bdf /AGMUTIL_imagefile nd /read_image_file { AGMUTIL_imagefile 0 setfileposition 10 dict begin /imageDict xdf /imbufLen Width BitsPerComponent mul 7 add 8 idiv def /imbufIdx 0 def /origDataSource imageDict/DataSource get def /origMultipleDataSources imageDict/MultipleDataSources get def /origDecode imageDict/Decode get def /dstDataStr imageDict/Width get colorSpaceElemCnt mul string def imageDict/MultipleDataSources known{MultipleDataSources}{false}ifelse { /imbufCnt imageDict/DataSource get length def /imbufs imbufCnt array def 0 1 imbufCnt 1 sub{ /imbufIdx xdf imbufs imbufIdx imbufLen string put imageDict/DataSource get imbufIdx[AGMUTIL_imagefile imbufs imbufIdx get/readstring cvx/pop cvx]cvx put }for DeviceN_PS2{ imageDict begin /DataSource[DataSource/devn_sep_datasource cvx]cvx def /MultipleDataSources false def /Decode[0 1]def end }if }{ /imbuf imbufLen string def Indexed_DeviceN level3 not and DeviceN_NoneName or{ /srcDataStrs[imageDict begin currentdict/MultipleDataSources known{MultipleDataSources{DataSource length}{1}ifelse}{1}ifelse { Width Decode length 2 div mul cvi string }repeat end]def imageDict begin /DataSource[AGMUTIL_imagefile Decode BitsPerComponent false 1/filter_indexed_devn load dstDataStr srcDataStrs devn_alt_datasource/exec cvx]cvx def /Decode[0 1]def end }{ imageDict/DataSource[1 string dup 0 AGMUTIL_imagefile Decode length 2 idiv string/readstring cvx/pop cvx names_index/get cvx/put cvx]cvx put imageDict/Decode[0 1]put }ifelse }ifelse imageDict exch load exec imageDict/DataSource origDataSource put imageDict/MultipleDataSources origMultipleDataSources put imageDict/Decode origDecode put end }bdf /write_image_file { begin {(AGMUTIL_imagefile)(w+)file}stopped{ false }{ Adobe_AGM_Utils/AGMUTIL_imagefile xddf 2 dict begin /imbufLen Width BitsPerComponent mul 7 add 8 idiv def MultipleDataSources{DataSource 0 get}{DataSource}ifelse type/filetype eq{ /imbuf imbufLen string def }if 1 1 Height MultipleDataSources not{Decode length 2 idiv mul}if{ pop MultipleDataSources{ 0 1 DataSource length 1 sub{ DataSource type dup /arraytype eq{ pop DataSource exch gx }{ /filetype eq{ DataSource exch get imbuf readstring pop }{ DataSource exch get }ifelse }ifelse AGMUTIL_imagefile exch writestring }for }{ DataSource type dup /arraytype eq{ pop DataSource exec }{ /filetype eq{ DataSource imbuf readstring pop }{ DataSource }ifelse }ifelse AGMUTIL_imagefile exch writestring }ifelse }for end true }ifelse end }bdf /close_image_file { AGMUTIL_imagefile closefile(AGMUTIL_imagefile)deletefile }def statusdict/product known userdict/AGMP_current_show known not and{ /pstr statusdict/product get def pstr(HP LaserJet 2200)eq pstr(HP LaserJet 4000 Series)eq or pstr(HP LaserJet 4050 Series )eq or pstr(HP LaserJet 8000 Series)eq or pstr(HP LaserJet 8100 Series)eq or pstr(HP LaserJet 8150 Series)eq or pstr(HP LaserJet 5000 Series)eq or pstr(HP LaserJet 5100 Series)eq or pstr(HP Color LaserJet 4500)eq or pstr(HP Color LaserJet 4600)eq or pstr(HP LaserJet 5Si)eq or pstr(HP LaserJet 1200 Series)eq or pstr(HP LaserJet 1300 Series)eq or pstr(HP LaserJet 4100 Series)eq or { userdict/AGMP_current_show/show load put userdict/show{ currentcolorspace 0 get /Pattern eq {false charpath f} {AGMP_current_show}ifelse }put }if currentdict/pstr undef }if /consumeimagedata { begin AGMIMG_init_common currentdict/MultipleDataSources known not {/MultipleDataSources false def}if MultipleDataSources { DataSource 0 get type dup/filetype eq { 1 dict begin /flushbuffer Width cvi string def 1 1 Height cvi { pop 0 1 DataSource length 1 sub { DataSource exch get flushbuffer readstring pop pop }for }for end }if dup/arraytype eq exch/packedarraytype eq or DataSource 0 get xcheck and { Width Height mul cvi { 0 1 DataSource length 1 sub {dup DataSource exch gx length exch 0 ne{pop}if}for dup 0 eq {pop exit}if sub dup 0 le {exit}if }loop pop }if } { /DataSource load type dup/filetype eq { 1 dict begin /flushbuffer Width Decode length 2 idiv mul cvi string def 1 1 Height{pop DataSource flushbuffer readstring pop pop}for end }if dup/arraytype eq exch/packedarraytype eq or/DataSource load xcheck and { Height Width BitsPerComponent mul 8 BitsPerComponent sub add 8 idiv Decode length 2 idiv mul mul { DataSource length dup 0 eq {pop exit}if sub dup 0 le {exit}if }loop pop }if }ifelse end }bdf /addprocs { 2{/exec load}repeat 3 1 roll [5 1 roll]bind cvx }def /modify_halftone_xfer { currenthalftone dup length dict copy begin currentdict 2 index known{ 1 index load dup length dict copy begin currentdict/TransferFunction known{ /TransferFunction load }{ currenttransfer }ifelse addprocs/TransferFunction xdf currentdict end def currentdict end sethalftone }{ currentdict/TransferFunction known{ /TransferFunction load }{ currenttransfer }ifelse addprocs/TransferFunction xdf currentdict end sethalftone pop }ifelse }def /clonearray { dup xcheck exch dup length array exch Adobe_AGM_Core/AGMCORE_tmp -1 ddf { Adobe_AGM_Core/AGMCORE_tmp 2 copy get 1 add ddf dup type/dicttype eq { Adobe_AGM_Core/AGMCORE_tmp get exch clonedict Adobe_AGM_Core/AGMCORE_tmp 4 -1 roll ddf }if dup type/arraytype eq { Adobe_AGM_Core/AGMCORE_tmp get exch clonearray Adobe_AGM_Core/AGMCORE_tmp 4 -1 roll ddf }if exch dup Adobe_AGM_Core/AGMCORE_tmp get 4 -1 roll put }forall exch{cvx}if }bdf /clonedict { dup length dict begin { dup type/dicttype eq {clonedict}if dup type/arraytype eq {clonearray}if def }forall currentdict end }bdf /DeviceN_PS2 { /currentcolorspace AGMCORE_gget 0 get/DeviceN eq level3 not and }bdf /Indexed_DeviceN { /indexed_colorspace_dict AGMCORE_gget dup null ne{ dup/CSDBase known{ /CSDBase get/CSD get_res/Names known }{ pop false }ifelse }{ pop false }ifelse }bdf /DeviceN_NoneName { /Names where{ pop false Names { (None)eq or }forall }{ false }ifelse }bdf /DeviceN_PS2_inRip_seps { /AGMCORE_in_rip_sep where { pop dup type dup/arraytype eq exch/packedarraytype eq or { dup 0 get/DeviceN eq level3 not and AGMCORE_in_rip_sep and { /currentcolorspace exch AGMCORE_gput false }{ true }ifelse }{ true }ifelse }{ true }ifelse }bdf /base_colorspace_type { dup type/arraytype eq{0 get}if }bdf /currentdistillerparams where{pop currentdistillerparams/CoreDistVersion get 5000 lt}{true}ifelse { /pdfmark_5{cleartomark}bind def }{ /pdfmark_5{pdfmark}bind def }ifelse /ReadBypdfmark_5 { currentfile exch 0 exch/SubFileDecode filter /currentdistillerparams where {pop currentdistillerparams/CoreDistVersion get 5000 lt}{true}ifelse {flushfile cleartomark} {/PUT pdfmark}ifelse }bdf /ReadBypdfmark_5_string { 2 dict begin /makerString exch def string/tmpString exch def { currentfile tmpString readline not{pop exit}if makerString anchorsearch { pop pop cleartomark exit }{ 3 copy/PUT pdfmark_5 pop 2 copy(\n)/PUT pdfmark_5 }ifelse }loop end }bdf /xpdfm { { dup 0 get/Label eq { aload length[exch 1 add 1 roll/PAGELABEL }{ aload pop [{ThisPage}<<5 -2 roll>>/PUT }ifelse pdfmark_5 }forall }bdf /lmt{ dup 2 index le{exch}if pop dup 2 index ge{exch}if pop }bdf /int{ dup 2 index sub 3 index 5 index sub div 6 -2 roll sub mul exch pop add exch pop }bdf /ds{ Adobe_AGM_Utils begin }bdf /dt{ currentdict Adobe_AGM_Utils eq{ end }if }bdf systemdict/setpacking known {setpacking}if %%EndResource %%BeginResource: procset Adobe_AGM_Core 2.0 0 %%Version: 2.0 0 %%Copyright: Copyright(C)1997-2007 Adobe Systems, Inc. All Rights Reserved. systemdict/setpacking known { currentpacking true setpacking }if userdict/Adobe_AGM_Core 209 dict dup begin put /Adobe_AGM_Core_Id/Adobe_AGM_Core_2.0_0 def /AGMCORE_str256 256 string def /AGMCORE_save nd /AGMCORE_graphicsave nd /AGMCORE_c 0 def /AGMCORE_m 0 def /AGMCORE_y 0 def /AGMCORE_k 0 def /AGMCORE_cmykbuf 4 array def /AGMCORE_screen[currentscreen]cvx def /AGMCORE_tmp 0 def /AGMCORE_&setgray nd /AGMCORE_&setcolor nd /AGMCORE_&setcolorspace nd /AGMCORE_&setcmykcolor nd /AGMCORE_cyan_plate nd /AGMCORE_magenta_plate nd /AGMCORE_yellow_plate nd /AGMCORE_black_plate nd /AGMCORE_plate_ndx nd /AGMCORE_get_ink_data nd /AGMCORE_is_cmyk_sep nd /AGMCORE_host_sep nd /AGMCORE_avoid_L2_sep_space nd /AGMCORE_distilling nd /AGMCORE_composite_job nd /AGMCORE_producing_seps nd /AGMCORE_ps_level -1 def /AGMCORE_ps_version -1 def /AGMCORE_environ_ok nd /AGMCORE_CSD_cache 0 dict def /AGMCORE_currentoverprint false def /AGMCORE_deltaX nd /AGMCORE_deltaY nd /AGMCORE_name nd /AGMCORE_sep_special nd /AGMCORE_err_strings 4 dict def /AGMCORE_cur_err nd /AGMCORE_current_spot_alias false def /AGMCORE_inverting false def /AGMCORE_feature_dictCount nd /AGMCORE_feature_opCount nd /AGMCORE_feature_ctm nd /AGMCORE_ConvertToProcess false def /AGMCORE_Default_CTM matrix def /AGMCORE_Default_PageSize nd /AGMCORE_Default_flatness nd /AGMCORE_currentbg nd /AGMCORE_currentucr nd /AGMCORE_pattern_paint_type 0 def /knockout_unitsq nd currentglobal true setglobal [/CSA/Gradient/Procedure] { /Generic/Category findresource dup length dict copy/Category defineresource pop }forall setglobal /AGMCORE_key_known { where{ /Adobe_AGM_Core_Id known }{ false }ifelse }ndf /flushinput { save 2 dict begin /CompareBuffer 3 -1 roll def /readbuffer 256 string def mark { currentfile readbuffer{readline}stopped {cleartomark mark} { not {pop exit} if CompareBuffer eq {exit} if }ifelse }loop cleartomark end restore }bdf /getspotfunction { AGMCORE_screen exch pop exch pop dup type/dicttype eq{ dup/HalftoneType get 1 eq{ /SpotFunction get }{ dup/HalftoneType get 2 eq{ /GraySpotFunction get }{ pop { abs exch abs 2 copy add 1 gt{ 1 sub dup mul exch 1 sub dup mul add 1 sub }{ dup mul exch dup mul add 1 exch sub }ifelse }bind }ifelse }ifelse }if }def /np {newpath}bdf /clp_npth {clip np}def /eoclp_npth {eoclip np}def /npth_clp {np clip}def /graphic_setup { /AGMCORE_graphicsave save store concat 0 setgray 0 setlinecap 0 setlinejoin 1 setlinewidth []0 setdash 10 setmiterlimit np false setoverprint false setstrokeadjust //Adobe_AGM_Core/spot_alias gx /Adobe_AGM_Image where{ pop Adobe_AGM_Image/spot_alias 2 copy known{ gx }{ pop pop }ifelse }if /sep_colorspace_dict null AGMCORE_gput 100 dict begin /dictstackcount countdictstack def /showpage{}def mark }def /graphic_cleanup { cleartomark dictstackcount 1 countdictstack 1 sub{end}for end AGMCORE_graphicsave restore }def /compose_error_msg { grestoreall initgraphics /Helvetica findfont 10 scalefont setfont /AGMCORE_deltaY 100 def /AGMCORE_deltaX 310 def clippath pathbbox np pop pop 36 add exch 36 add exch moveto 0 AGMCORE_deltaY rlineto AGMCORE_deltaX 0 rlineto 0 AGMCORE_deltaY neg rlineto AGMCORE_deltaX neg 0 rlineto closepath 0 AGMCORE_&setgray gsave 1 AGMCORE_&setgray fill grestore 1 setlinewidth gsave stroke grestore currentpoint AGMCORE_deltaY 15 sub add exch 8 add exch moveto /AGMCORE_deltaY 12 def /AGMCORE_tmp 0 def AGMCORE_err_strings exch get { dup 32 eq { pop AGMCORE_str256 0 AGMCORE_tmp getinterval stringwidth pop currentpoint pop add AGMCORE_deltaX 28 add gt { currentpoint AGMCORE_deltaY sub exch pop clippath pathbbox pop pop pop 44 add exch moveto }if AGMCORE_str256 0 AGMCORE_tmp getinterval show( )show 0 1 AGMCORE_str256 length 1 sub { AGMCORE_str256 exch 0 put }for /AGMCORE_tmp 0 def }{ AGMCORE_str256 exch AGMCORE_tmp xpt /AGMCORE_tmp AGMCORE_tmp 1 add def }ifelse }forall }bdf /AGMCORE_CMYKDeviceNColorspaces[ [/Separation/None/DeviceCMYK{0 0 0}] [/Separation(Black)/DeviceCMYK{0 0 0 4 -1 roll}bind] [/Separation(Yellow)/DeviceCMYK{0 0 3 -1 roll 0}bind] [/DeviceN[(Yellow)(Black)]/DeviceCMYK{0 0 4 2 roll}bind] [/Separation(Magenta)/DeviceCMYK{0 exch 0 0}bind] [/DeviceN[(Magenta)(Black)]/DeviceCMYK{0 3 1 roll 0 exch}bind] [/DeviceN[(Magenta)(Yellow)]/DeviceCMYK{0 3 1 roll 0}bind] [/DeviceN[(Magenta)(Yellow)(Black)]/DeviceCMYK{0 4 1 roll}bind] [/Separation(Cyan)/DeviceCMYK{0 0 0}] [/DeviceN[(Cyan)(Black)]/DeviceCMYK{0 0 3 -1 roll}bind] [/DeviceN[(Cyan)(Yellow)]/DeviceCMYK{0 exch 0}bind] [/DeviceN[(Cyan)(Yellow)(Black)]/DeviceCMYK{0 3 1 roll}bind] [/DeviceN[(Cyan)(Magenta)]/DeviceCMYK{0 0}] [/DeviceN[(Cyan)(Magenta)(Black)]/DeviceCMYK{0 exch}bind] [/DeviceN[(Cyan)(Magenta)(Yellow)]/DeviceCMYK{0}] [/DeviceCMYK] ]def /ds{ Adobe_AGM_Core begin /currentdistillerparams where { pop currentdistillerparams/CoreDistVersion get 5000 lt {<>setdistillerparams}if }if /AGMCORE_ps_version xdf /AGMCORE_ps_level xdf errordict/AGM_handleerror known not{ errordict/AGM_handleerror errordict/handleerror get put errordict/handleerror{ Adobe_AGM_Core begin $error/newerror get AGMCORE_cur_err null ne and{ $error/newerror false put AGMCORE_cur_err compose_error_msg }if $error/newerror true put end errordict/AGM_handleerror get exec }bind put }if /AGMCORE_environ_ok ps_level AGMCORE_ps_level ge ps_version AGMCORE_ps_version ge and AGMCORE_ps_level -1 eq or def AGMCORE_environ_ok not {/AGMCORE_cur_err/AGMCORE_bad_environ def}if /AGMCORE_&setgray systemdict/setgray get def level2{ /AGMCORE_&setcolor systemdict/setcolor get def /AGMCORE_&setcolorspace systemdict/setcolorspace get def }if /AGMCORE_currentbg currentblackgeneration def /AGMCORE_currentucr currentundercolorremoval def /AGMCORE_Default_flatness currentflat def /AGMCORE_distilling /product where{ pop systemdict/setdistillerparams known product(Adobe PostScript Parser)ne and }{ false }ifelse def /AGMCORE_GSTATE AGMCORE_key_known not{ /AGMCORE_GSTATE 21 dict def /AGMCORE_tmpmatrix matrix def /AGMCORE_gstack 32 array def /AGMCORE_gstackptr 0 def /AGMCORE_gstacksaveptr 0 def /AGMCORE_gstackframekeys 14 def /AGMCORE_&gsave/gsave ldf /AGMCORE_&grestore/grestore ldf /AGMCORE_&grestoreall/grestoreall ldf /AGMCORE_&save/save ldf /AGMCORE_&setoverprint/setoverprint ldf /AGMCORE_gdictcopy{ begin {def}forall end }def /AGMCORE_gput{ AGMCORE_gstack AGMCORE_gstackptr get 3 1 roll put }def /AGMCORE_gget{ AGMCORE_gstack AGMCORE_gstackptr get exch get }def /gsave{ AGMCORE_&gsave AGMCORE_gstack AGMCORE_gstackptr get AGMCORE_gstackptr 1 add dup 32 ge{limitcheck}if /AGMCORE_gstackptr exch store AGMCORE_gstack AGMCORE_gstackptr get AGMCORE_gdictcopy }def /grestore{ AGMCORE_&grestore AGMCORE_gstackptr 1 sub dup AGMCORE_gstacksaveptr lt{1 add}if dup AGMCORE_gstack exch get dup/AGMCORE_currentoverprint known {/AGMCORE_currentoverprint get setoverprint}{pop}ifelse /AGMCORE_gstackptr exch store }def /grestoreall{ AGMCORE_&grestoreall /AGMCORE_gstackptr AGMCORE_gstacksaveptr store }def /save{ AGMCORE_&save AGMCORE_gstack AGMCORE_gstackptr get AGMCORE_gstackptr 1 add dup 32 ge{limitcheck}if /AGMCORE_gstackptr exch store /AGMCORE_gstacksaveptr AGMCORE_gstackptr store AGMCORE_gstack AGMCORE_gstackptr get AGMCORE_gdictcopy }def /setoverprint{ dup/AGMCORE_currentoverprint exch AGMCORE_gput AGMCORE_&setoverprint }def 0 1 AGMCORE_gstack length 1 sub{ AGMCORE_gstack exch AGMCORE_gstackframekeys dict put }for }if level3/AGMCORE_&sysshfill AGMCORE_key_known not and { /AGMCORE_&sysshfill systemdict/shfill get def /AGMCORE_&sysmakepattern systemdict/makepattern get def /AGMCORE_&usrmakepattern/makepattern load def }if /currentcmykcolor[0 0 0 0]AGMCORE_gput /currentstrokeadjust false AGMCORE_gput /currentcolorspace[/DeviceGray]AGMCORE_gput /sep_tint 0 AGMCORE_gput /devicen_tints[0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]AGMCORE_gput /sep_colorspace_dict null AGMCORE_gput /devicen_colorspace_dict null AGMCORE_gput /indexed_colorspace_dict null AGMCORE_gput /currentcolor_intent()AGMCORE_gput /customcolor_tint 1 AGMCORE_gput /absolute_colorimetric_crd null AGMCORE_gput /relative_colorimetric_crd null AGMCORE_gput /saturation_crd null AGMCORE_gput /perceptual_crd null AGMCORE_gput currentcolortransfer cvlit/AGMCore_gray_xfer xdf cvlit/AGMCore_b_xfer xdf cvlit/AGMCore_g_xfer xdf cvlit/AGMCore_r_xfer xdf << /MaxPatternItem currentsystemparams/MaxPatternCache get >> setuserparams end }def /ps { /setcmykcolor where{ pop Adobe_AGM_Core/AGMCORE_&setcmykcolor/setcmykcolor load put }if Adobe_AGM_Core begin /setcmykcolor { 4 copy AGMCORE_cmykbuf astore/currentcmykcolor exch AGMCORE_gput 1 sub 4 1 roll 3{ 3 index add neg dup 0 lt{ pop 0 }if 3 1 roll }repeat setrgbcolor pop }ndf /currentcmykcolor { /currentcmykcolor AGMCORE_gget aload pop }ndf /setoverprint {pop}ndf /currentoverprint {false}ndf /AGMCORE_cyan_plate 1 0 0 0 test_cmyk_color_plate def /AGMCORE_magenta_plate 0 1 0 0 test_cmyk_color_plate def /AGMCORE_yellow_plate 0 0 1 0 test_cmyk_color_plate def /AGMCORE_black_plate 0 0 0 1 test_cmyk_color_plate def /AGMCORE_plate_ndx AGMCORE_cyan_plate{ 0 }{ AGMCORE_magenta_plate{ 1 }{ AGMCORE_yellow_plate{ 2 }{ AGMCORE_black_plate{ 3 }{ 4 }ifelse }ifelse }ifelse }ifelse def /AGMCORE_have_reported_unsupported_color_space false def /AGMCORE_report_unsupported_color_space { AGMCORE_have_reported_unsupported_color_space false eq { (Warning: Job contains content that cannot be separated with on-host methods. This content appears on the black plate, and knocks out all other plates.)== Adobe_AGM_Core/AGMCORE_have_reported_unsupported_color_space true ddf }if }def /AGMCORE_composite_job AGMCORE_cyan_plate AGMCORE_magenta_plate and AGMCORE_yellow_plate and AGMCORE_black_plate and def /AGMCORE_in_rip_sep /AGMCORE_in_rip_sep where{ pop AGMCORE_in_rip_sep }{ AGMCORE_distilling { false }{ userdict/Adobe_AGM_OnHost_Seps known{ false }{ level2{ currentpagedevice/Separations 2 copy known{ get }{ pop pop false }ifelse }{ false }ifelse }ifelse }ifelse }ifelse def /AGMCORE_producing_seps AGMCORE_composite_job not AGMCORE_in_rip_sep or def /AGMCORE_host_sep AGMCORE_producing_seps AGMCORE_in_rip_sep not and def /AGM_preserve_spots /AGM_preserve_spots where{ pop AGM_preserve_spots }{ AGMCORE_distilling AGMCORE_producing_seps or }ifelse def /AGM_is_distiller_preserving_spotimages { currentdistillerparams/PreserveOverprintSettings known { currentdistillerparams/PreserveOverprintSettings get { currentdistillerparams/ColorConversionStrategy known { currentdistillerparams/ColorConversionStrategy get /sRGB ne }{ true }ifelse }{ false }ifelse }{ false }ifelse }def /convert_spot_to_process where{pop}{ /convert_spot_to_process { //Adobe_AGM_Core begin dup map_alias{ /Name get exch pop }if dup dup(None)eq exch(All)eq or { pop false }{ AGMCORE_host_sep { gsave 1 0 0 0 setcmykcolor currentgray 1 exch sub 0 1 0 0 setcmykcolor currentgray 1 exch sub 0 0 1 0 setcmykcolor currentgray 1 exch sub 0 0 0 1 setcmykcolor currentgray 1 exch sub add add add 0 eq { pop false }{ false setoverprint current_spot_alias false set_spot_alias 1 1 1 1 6 -1 roll findcmykcustomcolor 1 setcustomcolor set_spot_alias currentgray 1 ne }ifelse grestore }{ AGMCORE_distilling { pop AGM_is_distiller_preserving_spotimages not }{ //Adobe_AGM_Core/AGMCORE_name xddf false //Adobe_AGM_Core/AGMCORE_pattern_paint_type get 0 eq AGMUTIL_cpd/OverrideSeparations known and { AGMUTIL_cpd/OverrideSeparations get { /HqnSpots/ProcSet resourcestatus { pop pop pop true }if }if }if { AGMCORE_name/HqnSpots/ProcSet findresource/TestSpot gx not }{ gsave [/Separation AGMCORE_name/DeviceGray{}]AGMCORE_&setcolorspace false AGMUTIL_cpd/SeparationColorNames 2 copy known { get {AGMCORE_name eq or}forall not }{ pop pop pop true }ifelse grestore }ifelse }ifelse }ifelse }ifelse end }def }ifelse /convert_to_process where{pop}{ /convert_to_process { dup length 0 eq { pop false }{ AGMCORE_host_sep { dup true exch { dup(Cyan)eq exch dup(Magenta)eq 3 -1 roll or exch dup(Yellow)eq 3 -1 roll or exch dup(Black)eq 3 -1 roll or {pop} {convert_spot_to_process and}ifelse } forall { true exch { dup(Cyan)eq exch dup(Magenta)eq 3 -1 roll or exch dup(Yellow)eq 3 -1 roll or exch (Black)eq or and }forall not }{pop false}ifelse }{ false exch { /PhotoshopDuotoneList where{pop false}{true}ifelse { dup(Cyan)eq exch dup(Magenta)eq 3 -1 roll or exch dup(Yellow)eq 3 -1 roll or exch dup(Black)eq 3 -1 roll or {pop} {convert_spot_to_process or}ifelse } { convert_spot_to_process or } ifelse } forall }ifelse }ifelse }def }ifelse /AGMCORE_avoid_L2_sep_space version cvr 2012 lt level2 and AGMCORE_producing_seps not and def /AGMCORE_is_cmyk_sep AGMCORE_cyan_plate AGMCORE_magenta_plate or AGMCORE_yellow_plate or AGMCORE_black_plate or def /AGM_avoid_0_cmyk where{ pop AGM_avoid_0_cmyk }{ AGM_preserve_spots userdict/Adobe_AGM_OnHost_Seps known userdict/Adobe_AGM_InRip_Seps known or not and }ifelse { /setcmykcolor[ { 4 copy add add add 0 eq currentoverprint and{ pop 0.0005 }if }/exec cvx /AGMCORE_&setcmykcolor load dup type/operatortype ne{ /exec cvx }if ]cvx def }if /AGMCORE_IsSeparationAProcessColor { dup(Cyan)eq exch dup(Magenta)eq exch dup(Yellow)eq exch(Black)eq or or or }def AGMCORE_host_sep{ /setcolortransfer { AGMCORE_cyan_plate{ pop pop pop }{ AGMCORE_magenta_plate{ 4 3 roll pop pop pop }{ AGMCORE_yellow_plate{ 4 2 roll pop pop pop }{ 4 1 roll pop pop pop }ifelse }ifelse }ifelse settransfer } def /AGMCORE_get_ink_data AGMCORE_cyan_plate{ {pop pop pop} }{ AGMCORE_magenta_plate{ {4 3 roll pop pop pop} }{ AGMCORE_yellow_plate{ {4 2 roll pop pop pop} }{ {4 1 roll pop pop pop} }ifelse }ifelse }ifelse def /AGMCORE_RemoveProcessColorNames { 1 dict begin /filtername { dup/Cyan eq 1 index(Cyan)eq or {pop(_cyan_)}if dup/Magenta eq 1 index(Magenta)eq or {pop(_magenta_)}if dup/Yellow eq 1 index(Yellow)eq or {pop(_yellow_)}if dup/Black eq 1 index(Black)eq or {pop(_black_)}if }def dup type/arraytype eq {[exch{filtername}forall]} {filtername}ifelse end }def level3{ /AGMCORE_IsCurrentColor { dup AGMCORE_IsSeparationAProcessColor { AGMCORE_plate_ndx 0 eq {dup(Cyan)eq exch/Cyan eq or}if AGMCORE_plate_ndx 1 eq {dup(Magenta)eq exch/Magenta eq or}if AGMCORE_plate_ndx 2 eq {dup(Yellow)eq exch/Yellow eq or}if AGMCORE_plate_ndx 3 eq {dup(Black)eq exch/Black eq or}if AGMCORE_plate_ndx 4 eq {pop false}if }{ gsave false setoverprint current_spot_alias false set_spot_alias 1 1 1 1 6 -1 roll findcmykcustomcolor 1 setcustomcolor set_spot_alias currentgray 1 ne grestore }ifelse }def /AGMCORE_filter_functiondatasource { 5 dict begin /data_in xdf data_in type/stringtype eq { /ncomp xdf /comp xdf /string_out data_in length ncomp idiv string def 0 ncomp data_in length 1 sub { string_out exch dup ncomp idiv exch data_in exch ncomp getinterval comp get 255 exch sub put }for string_out }{ string/string_in xdf /string_out 1 string def /component xdf [ data_in string_in/readstring cvx [component/get cvx 255/exch cvx/sub cvx string_out/exch cvx 0/exch cvx/put cvx string_out]cvx [/pop cvx()]cvx/ifelse cvx ]cvx/ReusableStreamDecode filter }ifelse end }def /AGMCORE_separateShadingFunction { 2 dict begin /paint? xdf /channel xdf dup type/dicttype eq { begin FunctionType 0 eq { /DataSource channel Range length 2 idiv DataSource AGMCORE_filter_functiondatasource def currentdict/Decode known {/Decode Decode channel 2 mul 2 getinterval def}if paint? not {/Decode[1 1]def}if }if FunctionType 2 eq { paint? { /C0[C0 channel get 1 exch sub]def /C1[C1 channel get 1 exch sub]def }{ /C0[1]def /C1[1]def }ifelse }if FunctionType 3 eq { /Functions[Functions{channel paint? AGMCORE_separateShadingFunction}forall]def }if currentdict/Range known {/Range[0 1]def}if currentdict end}{ channel get 0 paint? AGMCORE_separateShadingFunction }ifelse end }def /AGMCORE_separateShading { 3 -1 roll begin currentdict/Function known { currentdict/Background known {[1 index{Background 3 index get 1 exch sub}{1}ifelse]/Background xdf}if Function 3 1 roll AGMCORE_separateShadingFunction/Function xdf /ColorSpace[/DeviceGray]def }{ ColorSpace dup type/arraytype eq{0 get}if/DeviceCMYK eq { /ColorSpace[/DeviceN[/_cyan_/_magenta_/_yellow_/_black_]/DeviceCMYK{}]def }{ ColorSpace dup 1 get AGMCORE_RemoveProcessColorNames 1 exch put }ifelse ColorSpace 0 get/Separation eq { { [1/exch cvx/sub cvx]cvx }{ [/pop cvx 1]cvx }ifelse ColorSpace 3 3 -1 roll put pop }{ { [exch ColorSpace 1 get length 1 sub exch sub/index cvx 1/exch cvx/sub cvx ColorSpace 1 get length 1 add 1/roll cvx ColorSpace 1 get length{/pop cvx}repeat]cvx }{ pop[ColorSpace 1 get length{/pop cvx}repeat cvx 1]cvx }ifelse ColorSpace 3 3 -1 roll bind put }ifelse ColorSpace 2/DeviceGray put }ifelse end }def /AGMCORE_separateShadingDict { dup/ColorSpace get dup type/arraytype ne {[exch]}if dup 0 get/DeviceCMYK eq { exch begin currentdict AGMCORE_cyan_plate {0 true}if AGMCORE_magenta_plate {1 true}if AGMCORE_yellow_plate {2 true}if AGMCORE_black_plate {3 true}if AGMCORE_plate_ndx 4 eq {0 false}if dup not currentoverprint and {/AGMCORE_ignoreshade true def}if AGMCORE_separateShading currentdict end exch }if dup 0 get/Separation eq { exch begin ColorSpace 1 get dup/None ne exch/All ne and { ColorSpace 1 get AGMCORE_IsCurrentColor AGMCORE_plate_ndx 4 lt and ColorSpace 1 get AGMCORE_IsSeparationAProcessColor not and { ColorSpace 2 get dup type/arraytype eq{0 get}if/DeviceCMYK eq { /ColorSpace [ /Separation ColorSpace 1 get /DeviceGray [ ColorSpace 3 get/exec cvx 4 AGMCORE_plate_ndx sub -1/roll cvx 4 1/roll cvx 3[/pop cvx]cvx/repeat cvx 1/exch cvx/sub cvx ]cvx ]def }{ AGMCORE_report_unsupported_color_space AGMCORE_black_plate not { currentdict 0 false AGMCORE_separateShading }if }ifelse }{ currentdict ColorSpace 1 get AGMCORE_IsCurrentColor 0 exch dup not currentoverprint and {/AGMCORE_ignoreshade true def}if AGMCORE_separateShading }ifelse }if currentdict end exch }if dup 0 get/DeviceN eq { exch begin ColorSpace 1 get convert_to_process { ColorSpace 2 get dup type/arraytype eq{0 get}if/DeviceCMYK eq { /ColorSpace [ /DeviceN ColorSpace 1 get /DeviceGray [ ColorSpace 3 get/exec cvx 4 AGMCORE_plate_ndx sub -1/roll cvx 4 1/roll cvx 3[/pop cvx]cvx/repeat cvx 1/exch cvx/sub cvx ]cvx ]def }{ AGMCORE_report_unsupported_color_space AGMCORE_black_plate not { currentdict 0 false AGMCORE_separateShading /ColorSpace[/DeviceGray]def }if }ifelse }{ currentdict false -1 ColorSpace 1 get { AGMCORE_IsCurrentColor { 1 add exch pop true exch exit }if 1 add }forall exch dup not currentoverprint and {/AGMCORE_ignoreshade true def}if AGMCORE_separateShading }ifelse currentdict end exch }if dup 0 get dup/DeviceCMYK eq exch dup/Separation eq exch/DeviceN eq or or not { exch begin ColorSpace dup type/arraytype eq {0 get}if /DeviceGray ne { AGMCORE_report_unsupported_color_space AGMCORE_black_plate not { ColorSpace 0 get/CIEBasedA eq { /ColorSpace[/Separation/_ciebaseda_/DeviceGray{}]def }if ColorSpace 0 get dup/CIEBasedABC eq exch dup/CIEBasedDEF eq exch/DeviceRGB eq or or { /ColorSpace[/DeviceN[/_red_/_green_/_blue_]/DeviceRGB{}]def }if ColorSpace 0 get/CIEBasedDEFG eq { /ColorSpace[/DeviceN[/_cyan_/_magenta_/_yellow_/_black_]/DeviceCMYK{}]def }if currentdict 0 false AGMCORE_separateShading }if }if currentdict end exch }if pop dup/AGMCORE_ignoreshade known { begin /ColorSpace[/Separation(None)/DeviceGray{}]def currentdict end }if }def /shfill { AGMCORE_separateShadingDict dup/AGMCORE_ignoreshade known {pop} {AGMCORE_&sysshfill}ifelse }def /makepattern { exch dup/PatternType get 2 eq { clonedict begin /Shading Shading AGMCORE_separateShadingDict def Shading/AGMCORE_ignoreshade known currentdict end exch {pop<>}if exch AGMCORE_&sysmakepattern }{ exch AGMCORE_&usrmakepattern }ifelse }def }if }if AGMCORE_in_rip_sep{ /setcustomcolor { exch aload pop dup 7 1 roll inRip_spot_has_ink not { 4{4 index mul 4 1 roll} repeat /DeviceCMYK setcolorspace 6 -2 roll pop pop }{ //Adobe_AGM_Core begin /AGMCORE_k xdf/AGMCORE_y xdf/AGMCORE_m xdf/AGMCORE_c xdf end [/Separation 4 -1 roll/DeviceCMYK {dup AGMCORE_c mul exch dup AGMCORE_m mul exch dup AGMCORE_y mul exch AGMCORE_k mul} ] setcolorspace }ifelse setcolor }ndf /setseparationgray { [/Separation(All)/DeviceGray{}]setcolorspace_opt 1 exch sub setcolor }ndf }{ /setseparationgray { AGMCORE_&setgray }ndf }ifelse /findcmykcustomcolor { 5 makereadonlyarray }ndf /setcustomcolor { exch aload pop pop 4{4 index mul 4 1 roll}repeat setcmykcolor pop }ndf /has_color /colorimage where{ AGMCORE_producing_seps{ pop true }{ systemdict eq }ifelse }{ false }ifelse def /map_index { 1 index mul exch getinterval{255 div}forall }bdf /map_indexed_devn { Lookup Names length 3 -1 roll cvi map_index }bdf /n_color_components { base_colorspace_type dup/DeviceGray eq{ pop 1 }{ /DeviceCMYK eq{ 4 }{ 3 }ifelse }ifelse }bdf level2{ /mo/moveto ldf /li/lineto ldf /cv/curveto ldf /knockout_unitsq { 1 setgray 0 0 1 1 rectfill }def level2/setcolorspace AGMCORE_key_known not and{ /AGMCORE_&&&setcolorspace/setcolorspace ldf /AGMCORE_ReplaceMappedColor { dup type dup/arraytype eq exch/packedarraytype eq or { /AGMCORE_SpotAliasAry2 where{ begin dup 0 get dup/Separation eq { pop dup length array copy dup dup 1 get current_spot_alias { dup map_alias { false set_spot_alias dup 1 exch setsepcolorspace true set_spot_alias begin /sep_colorspace_dict currentdict AGMCORE_gput pop pop pop [ /Separation Name CSA map_csa MappedCSA /sep_colorspace_proc load ] dup Name end }if }if map_reserved_ink_name 1 xpt }{ /DeviceN eq { dup length array copy dup dup 1 get[ exch{ current_spot_alias{ dup map_alias{ /Name get exch pop }if }if map_reserved_ink_name }forall ]1 xpt }if }ifelse end }if }if }def /setcolorspace { dup type dup/arraytype eq exch/packedarraytype eq or { dup 0 get/Indexed eq { AGMCORE_distilling { /PhotoshopDuotoneList where { pop false }{ true }ifelse }{ true }ifelse { aload pop 3 -1 roll AGMCORE_ReplaceMappedColor 3 1 roll 4 array astore }if }{ AGMCORE_ReplaceMappedColor }ifelse }if DeviceN_PS2_inRip_seps{AGMCORE_&&&setcolorspace}if }def }if }{ /adj { currentstrokeadjust{ transform 0.25 sub round 0.25 add exch 0.25 sub round 0.25 add exch itransform }if }def /mo{ adj moveto }def /li{ adj lineto }def /cv{ 6 2 roll adj 6 2 roll adj 6 2 roll adj curveto }def /knockout_unitsq { 1 setgray 8 8 1[8 0 0 8 0 0]{}image }def /currentstrokeadjust{ /currentstrokeadjust AGMCORE_gget }def /setstrokeadjust{ /currentstrokeadjust exch AGMCORE_gput }def /setcolorspace { /currentcolorspace exch AGMCORE_gput }def /currentcolorspace { /currentcolorspace AGMCORE_gget }def /setcolor_devicecolor { base_colorspace_type dup/DeviceGray eq{ pop setgray }{ /DeviceCMYK eq{ setcmykcolor }{ setrgbcolor }ifelse }ifelse }def /setcolor { currentcolorspace 0 get dup/DeviceGray ne{ dup/DeviceCMYK ne{ dup/DeviceRGB ne{ dup/Separation eq{ pop currentcolorspace 3 gx currentcolorspace 2 get }{ dup/Indexed eq{ pop currentcolorspace 3 get dup type/stringtype eq{ currentcolorspace 1 get n_color_components 3 -1 roll map_index }{ exec }ifelse currentcolorspace 1 get }{ /AGMCORE_cur_err/AGMCORE_invalid_color_space def AGMCORE_invalid_color_space }ifelse }ifelse }if }if }if setcolor_devicecolor }def }ifelse /sop/setoverprint ldf /lw/setlinewidth ldf /lc/setlinecap ldf /lj/setlinejoin ldf /ml/setmiterlimit ldf /dsh/setdash ldf /sadj/setstrokeadjust ldf /gry/setgray ldf /rgb/setrgbcolor ldf /cmyk[ /currentcolorspace[/DeviceCMYK]/AGMCORE_gput cvx /setcmykcolor load dup type/operatortype ne{/exec cvx}if ]cvx bdf level3 AGMCORE_host_sep not and{ /nzopmsc{ 6 dict begin /kk exch def /yy exch def /mm exch def /cc exch def /sum 0 def cc 0 ne{/sum sum 2#1000 or def cc}if mm 0 ne{/sum sum 2#0100 or def mm}if yy 0 ne{/sum sum 2#0010 or def yy}if kk 0 ne{/sum sum 2#0001 or def kk}if AGMCORE_CMYKDeviceNColorspaces sum get setcolorspace sum 0 eq{0}if end setcolor }bdf }{ /nzopmsc/cmyk ldf }ifelse /sep/setsepcolor ldf /devn/setdevicencolor ldf /idx/setindexedcolor ldf /colr/setcolor ldf /csacrd/set_csa_crd ldf /sepcs/setsepcolorspace ldf /devncs/setdevicencolorspace ldf /idxcs/setindexedcolorspace ldf /cp/closepath ldf /clp/clp_npth ldf /eclp/eoclp_npth ldf /f/fill ldf /ef/eofill ldf /@/stroke ldf /nclp/npth_clp ldf /gset/graphic_setup ldf /gcln/graphic_cleanup ldf /ct/concat ldf /cf/currentfile ldf /fl/filter ldf /rs/readstring ldf /AGMCORE_def_ht currenthalftone def /clonedict Adobe_AGM_Utils begin/clonedict load end def /clonearray Adobe_AGM_Utils begin/clonearray load end def currentdict{ dup xcheck 1 index type dup/arraytype eq exch/packedarraytype eq or and{ bind }if def }forall /getrampcolor { /indx exch def 0 1 NumComp 1 sub { dup Samples exch get dup type/stringtype eq{indx get}if exch Scaling exch get aload pop 3 1 roll mul add }for ColorSpaceFamily/Separation eq {sep} { ColorSpaceFamily/DeviceN eq {devn}{setcolor}ifelse }ifelse }bdf /sssetbackground{ aload pop ColorSpaceFamily/Separation eq {sep} { ColorSpaceFamily/DeviceN eq {devn}{setcolor}ifelse }ifelse }bdf /RadialShade { 40 dict begin /ColorSpaceFamily xdf /background xdf /ext1 xdf /ext0 xdf /BBox xdf /r2 xdf /c2y xdf /c2x xdf /r1 xdf /c1y xdf /c1x xdf /rampdict xdf /setinkoverprint where{pop/setinkoverprint{pop}def}if gsave BBox length 0 gt { np BBox 0 get BBox 1 get moveto BBox 2 get BBox 0 get sub 0 rlineto 0 BBox 3 get BBox 1 get sub rlineto BBox 2 get BBox 0 get sub neg 0 rlineto closepath clip np }if c1x c2x eq { c1y c2y lt{/theta 90 def}{/theta 270 def}ifelse }{ /slope c2y c1y sub c2x c1x sub div def /theta slope 1 atan def c2x c1x lt c2y c1y ge and{/theta theta 180 sub def}if c2x c1x lt c2y c1y lt and{/theta theta 180 add def}if }ifelse gsave clippath c1x c1y translate theta rotate -90 rotate {pathbbox}stopped {0 0 0 0}if /yMax xdf /xMax xdf /yMin xdf /xMin xdf grestore xMax xMin eq yMax yMin eq or { grestore end }{ /max{2 copy gt{pop}{exch pop}ifelse}bdf /min{2 copy lt{pop}{exch pop}ifelse}bdf rampdict begin 40 dict begin background length 0 gt{background sssetbackground gsave clippath fill grestore}if gsave c1x c1y translate theta rotate -90 rotate /c2y c1x c2x sub dup mul c1y c2y sub dup mul add sqrt def /c1y 0 def /c1x 0 def /c2x 0 def ext0 { 0 getrampcolor c2y r2 add r1 sub 0.0001 lt { c1x c1y r1 360 0 arcn pathbbox /aymax exch def /axmax exch def /aymin exch def /axmin exch def /bxMin xMin axmin min def /byMin yMin aymin min def /bxMax xMax axmax max def /byMax yMax aymax max def bxMin byMin moveto bxMax byMin lineto bxMax byMax lineto bxMin byMax lineto bxMin byMin lineto eofill }{ c2y r1 add r2 le { c1x c1y r1 0 360 arc fill } { c2x c2y r2 0 360 arc fill r1 r2 eq { /p1x r1 neg def /p1y c1y def /p2x r1 def /p2y c1y def p1x p1y moveto p2x p2y lineto p2x yMin lineto p1x yMin lineto fill }{ /AA r2 r1 sub c2y div def AA -1 eq {/theta 89.99 def} {/theta AA 1 AA dup mul sub sqrt div 1 atan def} ifelse /SS1 90 theta add dup sin exch cos div def /p1x r1 SS1 SS1 mul SS1 SS1 mul 1 add div sqrt mul neg def /p1y p1x SS1 div neg def /SS2 90 theta sub dup sin exch cos div def /p2x r1 SS2 SS2 mul SS2 SS2 mul 1 add div sqrt mul def /p2y p2x SS2 div neg def r1 r2 gt { /L1maxX p1x yMin p1y sub SS1 div add def /L2maxX p2x yMin p2y sub SS2 div add def }{ /L1maxX 0 def /L2maxX 0 def }ifelse p1x p1y moveto p2x p2y lineto L2maxX L2maxX p2x sub SS2 mul p2y add lineto L1maxX L1maxX p1x sub SS1 mul p1y add lineto fill }ifelse }ifelse }ifelse }if c1x c2x sub dup mul c1y c2y sub dup mul add 0.5 exp 0 dtransform dup mul exch dup mul add 0.5 exp 72 div 0 72 matrix defaultmatrix dtransform dup mul exch dup mul add sqrt 72 0 matrix defaultmatrix dtransform dup mul exch dup mul add sqrt 1 index 1 index lt{exch}if pop /hires xdf hires mul /numpix xdf /numsteps NumSamples def /rampIndxInc 1 def /subsampling false def numpix 0 ne { NumSamples numpix div 0.5 gt { /numsteps numpix 2 div round cvi dup 1 le{pop 2}if def /rampIndxInc NumSamples 1 sub numsteps div def /subsampling true def }if }if /xInc c2x c1x sub numsteps div def /yInc c2y c1y sub numsteps div def /rInc r2 r1 sub numsteps div def /cx c1x def /cy c1y def /radius r1 def np xInc 0 eq yInc 0 eq rInc 0 eq and and { 0 getrampcolor cx cy radius 0 360 arc stroke NumSamples 1 sub getrampcolor cx cy radius 72 hires div add 0 360 arc 0 setlinewidth stroke }{ 0 numsteps { dup subsampling{round cvi}if getrampcolor cx cy radius 0 360 arc /cx cx xInc add def /cy cy yInc add def /radius radius rInc add def cx cy radius 360 0 arcn eofill rampIndxInc add }repeat pop }ifelse ext1 { c2y r2 add r1 lt { c2x c2y r2 0 360 arc fill }{ c2y r1 add r2 sub 0.0001 le { c2x c2y r2 360 0 arcn pathbbox /aymax exch def /axmax exch def /aymin exch def /axmin exch def /bxMin xMin axmin min def /byMin yMin aymin min def /bxMax xMax axmax max def /byMax yMax aymax max def bxMin byMin moveto bxMax byMin lineto bxMax byMax lineto bxMin byMax lineto bxMin byMin lineto eofill }{ c2x c2y r2 0 360 arc fill r1 r2 eq { /p1x r2 neg def /p1y c2y def /p2x r2 def /p2y c2y def p1x p1y moveto p2x p2y lineto p2x yMax lineto p1x yMax lineto fill }{ /AA r2 r1 sub c2y div def AA -1 eq {/theta 89.99 def} {/theta AA 1 AA dup mul sub sqrt div 1 atan def} ifelse /SS1 90 theta add dup sin exch cos div def /p1x r2 SS1 SS1 mul SS1 SS1 mul 1 add div sqrt mul neg def /p1y c2y p1x SS1 div sub def /SS2 90 theta sub dup sin exch cos div def /p2x r2 SS2 SS2 mul SS2 SS2 mul 1 add div sqrt mul def /p2y c2y p2x SS2 div sub def r1 r2 lt { /L1maxX p1x yMax p1y sub SS1 div add def /L2maxX p2x yMax p2y sub SS2 div add def }{ /L1maxX 0 def /L2maxX 0 def }ifelse p1x p1y moveto p2x p2y lineto L2maxX L2maxX p2x sub SS2 mul p2y add lineto L1maxX L1maxX p1x sub SS1 mul p1y add lineto fill }ifelse }ifelse }ifelse }if grestore grestore end end end }ifelse }bdf /GenStrips { 40 dict begin /ColorSpaceFamily xdf /background xdf /ext1 xdf /ext0 xdf /BBox xdf /y2 xdf /x2 xdf /y1 xdf /x1 xdf /rampdict xdf /setinkoverprint where{pop/setinkoverprint{pop}def}if gsave BBox length 0 gt { np BBox 0 get BBox 1 get moveto BBox 2 get BBox 0 get sub 0 rlineto 0 BBox 3 get BBox 1 get sub rlineto BBox 2 get BBox 0 get sub neg 0 rlineto closepath clip np }if x1 x2 eq { y1 y2 lt{/theta 90 def}{/theta 270 def}ifelse }{ /slope y2 y1 sub x2 x1 sub div def /theta slope 1 atan def x2 x1 lt y2 y1 ge and{/theta theta 180 sub def}if x2 x1 lt y2 y1 lt and{/theta theta 180 add def}if } ifelse gsave clippath x1 y1 translate theta rotate {pathbbox}stopped {0 0 0 0}if /yMax exch def /xMax exch def /yMin exch def /xMin exch def grestore xMax xMin eq yMax yMin eq or { grestore end }{ rampdict begin 20 dict begin background length 0 gt{background sssetbackground gsave clippath fill grestore}if gsave x1 y1 translate theta rotate /xStart 0 def /xEnd x2 x1 sub dup mul y2 y1 sub dup mul add 0.5 exp def /ySpan yMax yMin sub def /numsteps NumSamples def /rampIndxInc 1 def /subsampling false def xStart 0 transform xEnd 0 transform 3 -1 roll sub dup mul 3 1 roll sub dup mul add 0.5 exp 72 div 0 72 matrix defaultmatrix dtransform dup mul exch dup mul add sqrt 72 0 matrix defaultmatrix dtransform dup mul exch dup mul add sqrt 1 index 1 index lt{exch}if pop mul /numpix xdf numpix 0 ne { NumSamples numpix div 0.5 gt { /numsteps numpix 2 div round cvi dup 1 le{pop 2}if def /rampIndxInc NumSamples 1 sub numsteps div def /subsampling true def }if }if ext0 { 0 getrampcolor xMin xStart lt { xMin yMin xMin neg ySpan rectfill }if }if /xInc xEnd xStart sub numsteps div def /x xStart def 0 numsteps { dup subsampling{round cvi}if getrampcolor x yMin xInc ySpan rectfill /x x xInc add def rampIndxInc add }repeat pop ext1{ xMax xEnd gt { xEnd yMin xMax xEnd sub ySpan rectfill }if }if grestore grestore end end end }ifelse }bdf }def /pt { end }def /dt{ }def /pgsv{ //Adobe_AGM_Core/AGMCORE_save save put }def /pgrs{ //Adobe_AGM_Core/AGMCORE_save get restore }def systemdict/findcolorrendering known{ /findcolorrendering systemdict/findcolorrendering get def }if systemdict/setcolorrendering known{ /setcolorrendering systemdict/setcolorrendering get def }if /test_cmyk_color_plate { gsave setcmykcolor currentgray 1 ne grestore }def /inRip_spot_has_ink { dup//Adobe_AGM_Core/AGMCORE_name xddf convert_spot_to_process not }def /map255_to_range { 1 index sub 3 -1 roll 255 div mul add }def /set_csa_crd { /sep_colorspace_dict null AGMCORE_gput begin CSA get_csa_by_name setcolorspace_opt set_crd end } def /map_csa { currentdict/MappedCSA known{MappedCSA null ne}{false}ifelse {pop}{get_csa_by_name/MappedCSA xdf}ifelse }def /setsepcolor { /sep_colorspace_dict AGMCORE_gget begin dup/sep_tint exch AGMCORE_gput TintProc end }def /setdevicencolor { /devicen_colorspace_dict AGMCORE_gget begin Names length copy Names length 1 sub -1 0 { /devicen_tints AGMCORE_gget 3 1 roll xpt }for TintProc end }def /sep_colorspace_proc { /AGMCORE_tmp exch store /sep_colorspace_dict AGMCORE_gget begin currentdict/Components known{ Components aload pop TintMethod/Lab eq{ 2{AGMCORE_tmp mul NComponents 1 roll}repeat LMax sub AGMCORE_tmp mul LMax add NComponents 1 roll }{ TintMethod/Subtractive eq{ NComponents{ AGMCORE_tmp mul NComponents 1 roll }repeat }{ NComponents{ 1 sub AGMCORE_tmp mul 1 add NComponents 1 roll }repeat }ifelse }ifelse }{ ColorLookup AGMCORE_tmp ColorLookup length 1 sub mul round cvi get aload pop }ifelse end }def /sep_colorspace_gray_proc { /AGMCORE_tmp exch store /sep_colorspace_dict AGMCORE_gget begin GrayLookup AGMCORE_tmp GrayLookup length 1 sub mul round cvi get end }def /sep_proc_name { dup 0 get dup/DeviceRGB eq exch/DeviceCMYK eq or level2 not and has_color not and{ pop[/DeviceGray] /sep_colorspace_gray_proc }{ /sep_colorspace_proc }ifelse }def /setsepcolorspace { current_spot_alias{ dup begin Name map_alias{ exch pop }if end }if dup/sep_colorspace_dict exch AGMCORE_gput begin CSA map_csa /AGMCORE_sep_special Name dup()eq exch(All)eq or store AGMCORE_avoid_L2_sep_space{ [/Indexed MappedCSA sep_proc_name 255 exch {255 div}/exec cvx 3 -1 roll[4 1 roll load/exec cvx]cvx ]setcolorspace_opt /TintProc{ 255 mul round cvi setcolor }bdf }{ MappedCSA 0 get/DeviceCMYK eq currentdict/Components known and AGMCORE_sep_special not and{ /TintProc[ Components aload pop Name findcmykcustomcolor /exch cvx/setcustomcolor cvx ]cvx bdf }{ AGMCORE_host_sep Name(All)eq and{ /TintProc{ 1 exch sub setseparationgray }bdf }{ AGMCORE_in_rip_sep MappedCSA 0 get/DeviceCMYK eq and AGMCORE_host_sep or Name()eq and{ /TintProc[ MappedCSA sep_proc_name exch 0 get/DeviceCMYK eq{ cvx/setcmykcolor cvx }{ cvx/setgray cvx }ifelse ]cvx bdf }{ AGMCORE_producing_seps MappedCSA 0 get dup/DeviceCMYK eq exch/DeviceGray eq or and AGMCORE_sep_special not and{ /TintProc[ /dup cvx MappedCSA sep_proc_name cvx exch 0 get/DeviceGray eq{ 1/exch cvx/sub cvx 0 0 0 4 -1/roll cvx }if /Name cvx/findcmykcustomcolor cvx/exch cvx AGMCORE_host_sep{ AGMCORE_is_cmyk_sep /Name cvx /AGMCORE_IsSeparationAProcessColor load/exec cvx /not cvx/and cvx }{ Name inRip_spot_has_ink not }ifelse [ /pop cvx 1 ]cvx/if cvx /setcustomcolor cvx ]cvx bdf }{ /TintProc{setcolor}bdf [/Separation Name MappedCSA sep_proc_name load]setcolorspace_opt }ifelse }ifelse }ifelse }ifelse }ifelse set_crd setsepcolor end }def /additive_blend { 3 dict begin /numarrays xdf /numcolors xdf 0 1 numcolors 1 sub { /c1 xdf 1 0 1 numarrays 1 sub { 1 exch add/index cvx c1/get cvx/mul cvx }for numarrays 1 add 1/roll cvx }for numarrays[/pop cvx]cvx/repeat cvx end }def /subtractive_blend { 3 dict begin /numarrays xdf /numcolors xdf 0 1 numcolors 1 sub { /c1 xdf 1 1 0 1 numarrays 1 sub { 1 3 3 -1 roll add/index cvx c1/get cvx/sub cvx/mul cvx }for /sub cvx numarrays 1 add 1/roll cvx }for numarrays[/pop cvx]cvx/repeat cvx end }def /exec_tint_transform { /TintProc[ /TintTransform cvx/setcolor cvx ]cvx bdf MappedCSA setcolorspace_opt }bdf /devn_makecustomcolor { 2 dict begin /names_index xdf /Names xdf 1 1 1 1 Names names_index get findcmykcustomcolor /devicen_tints AGMCORE_gget names_index get setcustomcolor Names length{pop}repeat end }bdf /setdevicencolorspace { dup/AliasedColorants known{false}{true}ifelse current_spot_alias and{ 7 dict begin /names_index 0 def dup/names_len exch/Names get length def /new_names names_len array def /new_LookupTables names_len array def /alias_cnt 0 def dup/Names get { dup map_alias{ exch pop dup/ColorLookup known{ dup begin new_LookupTables names_index ColorLookup put end }{ dup/Components known{ dup begin new_LookupTables names_index Components put end }{ dup begin new_LookupTables names_index[null null null null]put end }ifelse }ifelse new_names names_index 3 -1 roll/Name get put /alias_cnt alias_cnt 1 add def }{ /name xdf new_names names_index name put dup/LookupTables known{ dup begin new_LookupTables names_index LookupTables names_index get put end }{ dup begin new_LookupTables names_index[null null null null]put end }ifelse }ifelse /names_index names_index 1 add def }forall alias_cnt 0 gt{ /AliasedColorants true def /lut_entry_len new_LookupTables 0 get dup length 256 ge{0 get length}{length}ifelse def 0 1 names_len 1 sub{ /names_index xdf new_LookupTables names_index get dup length 256 ge{0 get length}{length}ifelse lut_entry_len ne{ /AliasedColorants false def exit }{ new_LookupTables names_index get 0 get null eq{ dup/Names get names_index get/name xdf name(Cyan)eq name(Magenta)eq name(Yellow)eq name(Black)eq or or or not{ /AliasedColorants false def exit }if }if }ifelse }for lut_entry_len 1 eq{ /AliasedColorants false def }if AliasedColorants{ dup begin /Names new_names def /LookupTables new_LookupTables def /AliasedColorants true def /NComponents lut_entry_len def /TintMethod NComponents 4 eq{/Subtractive}{/Additive}ifelse def /MappedCSA TintMethod/Additive eq{/DeviceRGB}{/DeviceCMYK}ifelse def currentdict/TTTablesIdx known not{ /TTTablesIdx -1 def }if end }if }if end }if dup/devicen_colorspace_dict exch AGMCORE_gput begin currentdict/AliasedColorants known{ AliasedColorants }{ false }ifelse dup not{ CSA map_csa }if /TintTransform load type/nulltype eq or{ /TintTransform[ 0 1 Names length 1 sub { /TTTablesIdx TTTablesIdx 1 add def dup LookupTables exch get dup 0 get null eq { 1 index Names exch get dup(Cyan)eq { pop exch LookupTables length exch sub /index cvx 0 0 0 } { dup(Magenta)eq { pop exch LookupTables length exch sub /index cvx 0/exch cvx 0 0 }{ (Yellow)eq { exch LookupTables length exch sub /index cvx 0 0 3 -1/roll cvx 0 }{ exch LookupTables length exch sub /index cvx 0 0 0 4 -1/roll cvx }ifelse }ifelse }ifelse 5 -1/roll cvx/astore cvx }{ dup length 1 sub LookupTables length 4 -1 roll sub 1 add /index cvx/mul cvx/round cvx/cvi cvx/get cvx }ifelse Names length TTTablesIdx add 1 add 1/roll cvx }for Names length[/pop cvx]cvx/repeat cvx NComponents Names length TintMethod/Subtractive eq { subtractive_blend }{ additive_blend }ifelse ]cvx bdf }if AGMCORE_host_sep{ Names convert_to_process{ exec_tint_transform } { currentdict/AliasedColorants known{ AliasedColorants not }{ false }ifelse 5 dict begin /AvoidAliasedColorants xdf /painted? false def /names_index 0 def /names_len Names length def AvoidAliasedColorants{ /currentspotalias current_spot_alias def false set_spot_alias }if Names{ AGMCORE_is_cmyk_sep{ dup(Cyan)eq AGMCORE_cyan_plate and exch dup(Magenta)eq AGMCORE_magenta_plate and exch dup(Yellow)eq AGMCORE_yellow_plate and exch (Black)eq AGMCORE_black_plate and or or or{ /devicen_colorspace_dict AGMCORE_gget/TintProc[ Names names_index/devn_makecustomcolor cvx ]cvx ddf /painted? true def }if painted?{exit}if }{ 0 0 0 0 5 -1 roll findcmykcustomcolor 1 setcustomcolor currentgray 0 eq{ /devicen_colorspace_dict AGMCORE_gget/TintProc[ Names names_index/devn_makecustomcolor cvx ]cvx ddf /painted? true def exit }if }ifelse /names_index names_index 1 add def }forall AvoidAliasedColorants{ currentspotalias set_spot_alias }if painted?{ /devicen_colorspace_dict AGMCORE_gget/names_index names_index put }{ /devicen_colorspace_dict AGMCORE_gget/TintProc[ names_len[/pop cvx]cvx/repeat cvx 1/setseparationgray cvx 0 0 0 0/setcmykcolor cvx ]cvx ddf }ifelse end }ifelse } { AGMCORE_in_rip_sep{ Names convert_to_process not }{ level3 }ifelse { [/DeviceN Names MappedCSA/TintTransform load]setcolorspace_opt /TintProc level3 not AGMCORE_in_rip_sep and{ [ Names/length cvx[/pop cvx]cvx/repeat cvx ]cvx bdf }{ {setcolor}bdf }ifelse }{ exec_tint_transform }ifelse }ifelse set_crd /AliasedColorants false def end }def /setindexedcolorspace { dup/indexed_colorspace_dict exch AGMCORE_gput begin currentdict/CSDBase known{ CSDBase/CSD get_res begin currentdict/Names known{ currentdict devncs }{ 1 currentdict sepcs }ifelse AGMCORE_host_sep{ 4 dict begin /compCnt/Names where{pop Names length}{1}ifelse def /NewLookup HiVal 1 add string def 0 1 HiVal{ /tableIndex xdf Lookup dup type/stringtype eq{ compCnt tableIndex map_index }{ exec }ifelse /Names where{ pop setdevicencolor }{ setsepcolor }ifelse currentgray tableIndex exch 255 mul cvi NewLookup 3 1 roll put }for [/Indexed currentcolorspace HiVal NewLookup]setcolorspace_opt end }{ level3 { currentdict/Names known{ [/Indexed[/DeviceN Names MappedCSA/TintTransform load]HiVal Lookup]setcolorspace_opt }{ [/Indexed[/Separation Name MappedCSA sep_proc_name load]HiVal Lookup]setcolorspace_opt }ifelse }{ [/Indexed MappedCSA HiVal [ currentdict/Names known{ Lookup dup type/stringtype eq {/exch cvx CSDBase/CSD get_res/Names get length dup/mul cvx exch/getinterval cvx{255 div}/forall cvx} {/exec cvx}ifelse /TintTransform load/exec cvx }{ Lookup dup type/stringtype eq {/exch cvx/get cvx 255/div cvx} {/exec cvx}ifelse CSDBase/CSD get_res/MappedCSA get sep_proc_name exch pop/load cvx/exec cvx }ifelse ]cvx ]setcolorspace_opt }ifelse }ifelse end set_crd } { CSA map_csa AGMCORE_host_sep level2 not and{ 0 0 0 0 setcmykcolor }{ [/Indexed MappedCSA level2 not has_color not and{ dup 0 get dup/DeviceRGB eq exch/DeviceCMYK eq or{ pop[/DeviceGray] }if HiVal GrayLookup }{ HiVal currentdict/RangeArray known{ { /indexed_colorspace_dict AGMCORE_gget begin Lookup exch dup HiVal gt{ pop HiVal }if NComponents mul NComponents getinterval{}forall NComponents 1 sub -1 0{ RangeArray exch 2 mul 2 getinterval aload pop map255_to_range NComponents 1 roll }for end }bind }{ Lookup }ifelse }ifelse ]setcolorspace_opt set_crd }ifelse }ifelse end }def /setindexedcolor { AGMCORE_host_sep{ /indexed_colorspace_dict AGMCORE_gget begin currentdict/CSDBase known{ CSDBase/CSD get_res begin currentdict/Names known{ map_indexed_devn devn } { Lookup 1 3 -1 roll map_index sep }ifelse end }{ Lookup MappedCSA/DeviceCMYK eq{4}{1}ifelse 3 -1 roll map_index MappedCSA/DeviceCMYK eq{setcmykcolor}{setgray}ifelse }ifelse end }{ level3 not AGMCORE_in_rip_sep and/indexed_colorspace_dict AGMCORE_gget/CSDBase known and{ /indexed_colorspace_dict AGMCORE_gget/CSDBase get/CSD get_res begin map_indexed_devn devn end } { setcolor }ifelse }ifelse }def /ignoreimagedata { currentoverprint not{ gsave dup clonedict begin 1 setgray /Decode[0 1]def /DataSourcedef /MultipleDataSources false def /BitsPerComponent 8 def currentdict end systemdict/image gx grestore }if consumeimagedata }def /add_res { dup/CSD eq{ pop //Adobe_AGM_Core begin /AGMCORE_CSD_cache load 3 1 roll put end }{ defineresource pop }ifelse }def /del_res { { aload pop exch dup/CSD eq{ pop {//Adobe_AGM_Core/AGMCORE_CSD_cache get exch undef}forall }{ exch {1 index undefineresource}forall pop }ifelse }forall }def /get_res { dup/CSD eq{ pop dup type dup/nametype eq exch/stringtype eq or{ AGMCORE_CSD_cache exch get }if }{ findresource }ifelse }def /get_csa_by_name { dup type dup/nametype eq exch/stringtype eq or{ /CSA get_res }if }def /paintproc_buf_init { /count get 0 0 put }def /paintproc_buf_next { dup/count get dup 0 get dup 3 1 roll 1 add 0 xpt get }def /cachepaintproc_compress { 5 dict begin currentfile exch 0 exch/SubFileDecode filter/ReadFilter exch def /ppdict 20 dict def /string_size 16000 def /readbuffer string_size string def currentglobal true setglobal ppdict 1 array dup 0 1 put/count xpt setglobal /LZWFilter { exch dup length 0 eq{ pop }{ ppdict dup length 1 sub 3 -1 roll put }ifelse {string_size}{0}ifelse string }/LZWEncode filter def { ReadFilter readbuffer readstring exch LZWFilter exch writestring not{exit}if }loop LZWFilter closefile ppdict end }def /cachepaintproc { 2 dict begin currentfile exch 0 exch/SubFileDecode filter/ReadFilter exch def /ppdict 20 dict def currentglobal true setglobal ppdict 1 array dup 0 1 put/count xpt setglobal { ReadFilter 16000 string readstring exch ppdict dup length 1 sub 3 -1 roll put not{exit}if }loop ppdict dup dup length 1 sub()put end }def /make_pattern { exch clonedict exch dup matrix currentmatrix matrix concatmatrix 0 0 3 2 roll itransform exch 3 index/XStep get 1 index exch 2 copy div cvi mul sub sub exch 3 index/YStep get 1 index exch 2 copy div cvi mul sub sub matrix translate exch matrix concatmatrix 1 index begin BBox 0 get XStep div cvi XStep mul/xshift exch neg def BBox 1 get YStep div cvi YStep mul/yshift exch neg def BBox 0 get xshift add BBox 1 get yshift add BBox 2 get xshift add BBox 3 get yshift add 4 array astore /BBox exch def [xshift yshift/translate load null/exec load]dup 3/PaintProc load put cvx/PaintProc exch def end gsave 0 setgray makepattern grestore }def /set_pattern { dup/PatternType get 1 eq{ dup/PaintType get 1 eq{ currentoverprint sop[/DeviceGray]setcolorspace 0 setgray }if }if setpattern }def /setcolorspace_opt { dup currentcolorspace eq{pop}{setcolorspace}ifelse }def /updatecolorrendering { currentcolorrendering/RenderingIntent known{ currentcolorrendering/RenderingIntent get } { Intent/AbsoluteColorimetric eq { /absolute_colorimetric_crd AGMCORE_gget dup null eq } { Intent/RelativeColorimetric eq { /relative_colorimetric_crd AGMCORE_gget dup null eq } { Intent/Saturation eq { /saturation_crd AGMCORE_gget dup null eq } { /perceptual_crd AGMCORE_gget dup null eq }ifelse }ifelse }ifelse { pop null } { /RenderingIntent known{null}{Intent}ifelse }ifelse }ifelse Intent ne{ Intent/ColorRendering{findresource}stopped { pop pop systemdict/findcolorrendering known { Intent findcolorrendering { /ColorRendering findresource true exch } { /ColorRendering findresource product(Xerox Phaser 5400)ne exch }ifelse dup Intent/AbsoluteColorimetric eq { /absolute_colorimetric_crd exch AGMCORE_gput } { Intent/RelativeColorimetric eq { /relative_colorimetric_crd exch AGMCORE_gput } { Intent/Saturation eq { /saturation_crd exch AGMCORE_gput } { Intent/Perceptual eq { /perceptual_crd exch AGMCORE_gput } { pop }ifelse }ifelse }ifelse }ifelse 1 index{exch}{pop}ifelse } {false}ifelse } {true}ifelse { dup begin currentdict/TransformPQR known{ currentdict/TransformPQR get aload pop 3{{}eq 3 1 roll}repeat or or } {true}ifelse currentdict/MatrixPQR known{ currentdict/MatrixPQR get aload pop 1.0 eq 9 1 roll 0.0 eq 9 1 roll 0.0 eq 9 1 roll 0.0 eq 9 1 roll 1.0 eq 9 1 roll 0.0 eq 9 1 roll 0.0 eq 9 1 roll 0.0 eq 9 1 roll 1.0 eq and and and and and and and and } {true}ifelse end or { clonedict begin /TransformPQR[ {4 -1 roll 3 get dup 3 1 roll sub 5 -1 roll 3 get 3 -1 roll sub div 3 -1 roll 3 get 3 -1 roll 3 get dup 4 1 roll sub mul add}bind {4 -1 roll 4 get dup 3 1 roll sub 5 -1 roll 4 get 3 -1 roll sub div 3 -1 roll 4 get 3 -1 roll 4 get dup 4 1 roll sub mul add}bind {4 -1 roll 5 get dup 3 1 roll sub 5 -1 roll 5 get 3 -1 roll sub div 3 -1 roll 5 get 3 -1 roll 5 get dup 4 1 roll sub mul add}bind ]def /MatrixPQR[0.8951 -0.7502 0.0389 0.2664 1.7135 -0.0685 -0.1614 0.0367 1.0296]def /RangePQR[-0.3227950745 2.3229645538 -1.5003771057 3.5003465881 -0.1369979095 2.136967392]def currentdict end }if setcolorrendering_opt }if }if }def /set_crd { AGMCORE_host_sep not level2 and{ currentdict/ColorRendering known{ ColorRendering/ColorRendering{findresource}stopped not{setcolorrendering_opt}if }{ currentdict/Intent known{ updatecolorrendering }if }ifelse currentcolorspace dup type/arraytype eq {0 get}if /DeviceRGB eq { currentdict/UCR known {/UCR}{/AGMCORE_currentucr}ifelse load setundercolorremoval currentdict/BG known {/BG}{/AGMCORE_currentbg}ifelse load setblackgeneration }if }if }def /set_ucrbg { dup null eq {pop /AGMCORE_currentbg load}{/Procedure get_res}ifelse dup currentblackgeneration eq {pop}{setblackgeneration}ifelse dup null eq {pop /AGMCORE_currentucr load}{/Procedure get_res}ifelse dup currentundercolorremoval eq {pop}{setundercolorremoval}ifelse }def /setcolorrendering_opt { dup currentcolorrendering eq{ pop }{ product(HP Color LaserJet 2605)anchorsearch{ pop pop pop }{ pop clonedict begin /Intent Intent def currentdict end setcolorrendering }ifelse }ifelse }def /cpaint_gcomp { convert_to_process//Adobe_AGM_Core/AGMCORE_ConvertToProcess xddf //Adobe_AGM_Core/AGMCORE_ConvertToProcess get not { (%end_cpaint_gcomp)flushinput }if }def /cpaint_gsep { //Adobe_AGM_Core/AGMCORE_ConvertToProcess get { (%end_cpaint_gsep)flushinput }if }def /cpaint_gend {np}def /T1_path { currentfile token pop currentfile token pop mo { currentfile token pop dup type/stringtype eq {pop exit}if 0 exch rlineto currentfile token pop dup type/stringtype eq {pop exit}if 0 rlineto }loop }def /T1_gsave level3 {/clipsave} {/gsave}ifelse load def /T1_grestore level3 {/cliprestore} {/grestore}ifelse load def /set_spot_alias_ary { dup inherit_aliases //Adobe_AGM_Core/AGMCORE_SpotAliasAry xddf }def /set_spot_normalization_ary { dup inherit_aliases dup length /AGMCORE_SpotAliasAry where{pop AGMCORE_SpotAliasAry length add}if array //Adobe_AGM_Core/AGMCORE_SpotAliasAry2 xddf /AGMCORE_SpotAliasAry where{ pop AGMCORE_SpotAliasAry2 0 AGMCORE_SpotAliasAry putinterval AGMCORE_SpotAliasAry length }{0}ifelse AGMCORE_SpotAliasAry2 3 1 roll exch putinterval true set_spot_alias }def /inherit_aliases { {dup/Name get map_alias{/CSD put}{pop}ifelse}forall }def /set_spot_alias { /AGMCORE_SpotAliasAry2 where{ /AGMCORE_current_spot_alias 3 -1 roll put }{ pop }ifelse }def /current_spot_alias { /AGMCORE_SpotAliasAry2 where{ /AGMCORE_current_spot_alias get }{ false }ifelse }def /map_alias { /AGMCORE_SpotAliasAry2 where{ begin /AGMCORE_name xdf false AGMCORE_SpotAliasAry2{ dup/Name get AGMCORE_name eq{ /CSD get/CSD get_res exch pop true exit }{ pop }ifelse }forall end }{ pop false }ifelse }bdf /spot_alias { true set_spot_alias /AGMCORE_&setcustomcolor AGMCORE_key_known not{ //Adobe_AGM_Core/AGMCORE_&setcustomcolor/setcustomcolor load put }if /customcolor_tint 1 AGMCORE_gput //Adobe_AGM_Core begin /setcustomcolor { //Adobe_AGM_Core begin dup/customcolor_tint exch AGMCORE_gput 1 index aload pop pop 1 eq exch 1 eq and exch 1 eq and exch 1 eq and not current_spot_alias and{1 index 4 get map_alias}{false}ifelse { false set_spot_alias /sep_colorspace_dict AGMCORE_gget null ne {/sep_colorspace_dict AGMCORE_gget/ForeignContent known not}{false}ifelse 3 1 roll 2 index{ exch pop/sep_tint AGMCORE_gget exch }if mark 3 1 roll setsepcolorspace counttomark 0 ne{ setsepcolor }if pop not{/sep_tint 1.0 AGMCORE_gput/sep_colorspace_dict AGMCORE_gget/ForeignContent true put}if pop true set_spot_alias }{ AGMCORE_&setcustomcolor }ifelse end }bdf end }def /begin_feature { Adobe_AGM_Core/AGMCORE_feature_dictCount countdictstack put count Adobe_AGM_Core/AGMCORE_feature_opCount 3 -1 roll put {Adobe_AGM_Core/AGMCORE_feature_ctm matrix currentmatrix put}if }def /end_feature { 2 dict begin /spd/setpagedevice load def /setpagedevice{get_gstate spd set_gstate}def stopped{$error/newerror false put}if end count Adobe_AGM_Core/AGMCORE_feature_opCount get sub dup 0 gt{{pop}repeat}{pop}ifelse countdictstack Adobe_AGM_Core/AGMCORE_feature_dictCount get sub dup 0 gt{{end}repeat}{pop}ifelse {Adobe_AGM_Core/AGMCORE_feature_ctm get setmatrix}if }def /set_negative { //Adobe_AGM_Core begin /AGMCORE_inverting exch def level2{ currentpagedevice/NegativePrint known AGMCORE_distilling not and{ currentpagedevice/NegativePrint get//Adobe_AGM_Core/AGMCORE_inverting get ne{ true begin_feature true{ <>setpagedevice }end_feature }if /AGMCORE_inverting false def }if }if AGMCORE_inverting{ [{1 exch sub}/exec load dup currenttransfer exch]cvx bind settransfer AGMCORE_distilling{ erasepage }{ gsave np clippath 1/setseparationgray where{pop setseparationgray}{setgray}ifelse /AGMIRS_&fill where{pop AGMIRS_&fill}{fill}ifelse grestore }ifelse }if end }def /lw_save_restore_override{ /md where{ pop md begin initializepage /initializepage{}def /pmSVsetup{}def /endp{}def /pse{}def /psb{}def /orig_showpage where {pop} {/orig_showpage/showpage load def} ifelse /showpage{orig_showpage gR}def end }if }def /pscript_showpage_override{ /NTPSOct95 where { begin showpage save /showpage/restore load def /restore{exch pop}def end }if }def /driver_media_override { /md where{ pop md/initializepage known{ md/initializepage{}put }if md/rC known{ md/rC{4{pop}repeat}put }if }if /mysetup where{ /mysetup[1 0 0 1 0 0]put }if Adobe_AGM_Core/AGMCORE_Default_CTM matrix currentmatrix put level2 {Adobe_AGM_Core/AGMCORE_Default_PageSize currentpagedevice/PageSize get put}if }def /capture_mysetup { /Pscript_Win_Data where{ pop Pscript_Win_Data/mysetup known{ Adobe_AGM_Core/save_mysetup Pscript_Win_Data/mysetup get put }if }if }def /restore_mysetup { /Pscript_Win_Data where{ pop Pscript_Win_Data/mysetup known{ Adobe_AGM_Core/save_mysetup known{ Pscript_Win_Data/mysetup Adobe_AGM_Core/save_mysetup get put Adobe_AGM_Core/save_mysetup undef }if }if }if }def /driver_check_media_override { /PrepsDict where {pop} { Adobe_AGM_Core/AGMCORE_Default_CTM get matrix currentmatrix ne Adobe_AGM_Core/AGMCORE_Default_PageSize get type/arraytype eq { Adobe_AGM_Core/AGMCORE_Default_PageSize get 0 get currentpagedevice/PageSize get 0 get eq and Adobe_AGM_Core/AGMCORE_Default_PageSize get 1 get currentpagedevice/PageSize get 1 get eq and }if { Adobe_AGM_Core/AGMCORE_Default_CTM get setmatrix }if }ifelse }def AGMCORE_err_strings begin /AGMCORE_bad_environ(Environment not satisfactory for this job. Ensure that the PPD is correct or that the PostScript level requested is supported by this printer. )def /AGMCORE_color_space_onhost_seps(This job contains colors that will not separate with on-host methods. )def /AGMCORE_invalid_color_space(This job contains an invalid color space. )def end /set_def_ht {AGMCORE_def_ht sethalftone}def /set_def_flat {AGMCORE_Default_flatness setflat}def end systemdict/setpacking known {setpacking}if %%EndResource %%BeginResource: procset Adobe_CoolType_Core 2.31 0 %%Copyright: Copyright 1997-2006 Adobe Systems Incorporated. All Rights Reserved. %%Version: 2.31 0 10 dict begin /Adobe_CoolType_Passthru currentdict def /Adobe_CoolType_Core_Defined userdict/Adobe_CoolType_Core known def Adobe_CoolType_Core_Defined {/Adobe_CoolType_Core userdict/Adobe_CoolType_Core get def} if userdict/Adobe_CoolType_Core 70 dict dup begin put /Adobe_CoolType_Version 2.31 def /Level2? systemdict/languagelevel known dup {pop systemdict/languagelevel get 2 ge} if def Level2? not { /currentglobal false def /setglobal/pop load def /gcheck{pop false}bind def /currentpacking false def /setpacking/pop load def /SharedFontDirectory 0 dict def } if currentpacking true setpacking currentglobal false setglobal userdict/Adobe_CoolType_Data 2 copy known not {2 copy 10 dict put} if get begin /@opStackCountByLevel 32 dict def /@opStackLevel 0 def /@dictStackCountByLevel 32 dict def /@dictStackLevel 0 def end setglobal currentglobal true setglobal userdict/Adobe_CoolType_GVMFonts known not {userdict/Adobe_CoolType_GVMFonts 10 dict put} if setglobal currentglobal false setglobal userdict/Adobe_CoolType_LVMFonts known not {userdict/Adobe_CoolType_LVMFonts 10 dict put} if setglobal /ct_VMDictPut { dup gcheck{Adobe_CoolType_GVMFonts}{Adobe_CoolType_LVMFonts}ifelse 3 1 roll put }bind def /ct_VMDictUndef { dup Adobe_CoolType_GVMFonts exch known {Adobe_CoolType_GVMFonts exch undef} { dup Adobe_CoolType_LVMFonts exch known {Adobe_CoolType_LVMFonts exch undef} {pop} ifelse }ifelse }bind def /ct_str1 1 string def /ct_xshow { /_ct_na exch def /_ct_i 0 def currentpoint /_ct_y exch def /_ct_x exch def { pop pop ct_str1 exch 0 exch put ct_str1 show {_ct_na _ct_i get}stopped {pop pop} { _ct_x _ct_y moveto 0 rmoveto } ifelse /_ct_i _ct_i 1 add def currentpoint /_ct_y exch def /_ct_x exch def } exch @cshow }bind def /ct_yshow { /_ct_na exch def /_ct_i 0 def currentpoint /_ct_y exch def /_ct_x exch def { pop pop ct_str1 exch 0 exch put ct_str1 show {_ct_na _ct_i get}stopped {pop pop} { _ct_x _ct_y moveto 0 exch rmoveto } ifelse /_ct_i _ct_i 1 add def currentpoint /_ct_y exch def /_ct_x exch def } exch @cshow }bind def /ct_xyshow { /_ct_na exch def /_ct_i 0 def currentpoint /_ct_y exch def /_ct_x exch def { pop pop ct_str1 exch 0 exch put ct_str1 show {_ct_na _ct_i get}stopped {pop pop} { {_ct_na _ct_i 1 add get}stopped {pop pop pop} { _ct_x _ct_y moveto rmoveto } ifelse } ifelse /_ct_i _ct_i 2 add def currentpoint /_ct_y exch def /_ct_x exch def } exch @cshow }bind def /xsh{{@xshow}stopped{Adobe_CoolType_Data begin ct_xshow end}if}bind def /ysh{{@yshow}stopped{Adobe_CoolType_Data begin ct_yshow end}if}bind def /xysh{{@xyshow}stopped{Adobe_CoolType_Data begin ct_xyshow end}if}bind def currentglobal true setglobal /ct_T3Defs { /BuildChar { 1 index/Encoding get exch get 1 index/BuildGlyph get exec }bind def /BuildGlyph { exch begin GlyphProcs exch get exec end }bind def }bind def setglobal /@_SaveStackLevels { Adobe_CoolType_Data begin /@vmState currentglobal def false setglobal @opStackCountByLevel @opStackLevel 2 copy known not { 2 copy 3 dict dup/args 7 index 5 add array put put get } { get dup/args get dup length 3 index lt { dup length 5 add array exch 1 index exch 0 exch putinterval 1 index exch/args exch put } {pop} ifelse } ifelse begin count 1 sub 1 index lt {pop count} if dup/argCount exch def dup 0 gt { args exch 0 exch getinterval astore pop } {pop} ifelse count /restCount exch def end /@opStackLevel @opStackLevel 1 add def countdictstack 1 sub @dictStackCountByLevel exch @dictStackLevel exch put /@dictStackLevel @dictStackLevel 1 add def @vmState setglobal end }bind def /@_RestoreStackLevels { Adobe_CoolType_Data begin /@opStackLevel @opStackLevel 1 sub def @opStackCountByLevel @opStackLevel get begin count restCount sub dup 0 gt {{pop}repeat} {pop} ifelse args 0 argCount getinterval{}forall end /@dictStackLevel @dictStackLevel 1 sub def @dictStackCountByLevel @dictStackLevel get end countdictstack exch sub dup 0 gt {{end}repeat} {pop} ifelse }bind def /@_PopStackLevels { Adobe_CoolType_Data begin /@opStackLevel @opStackLevel 1 sub def /@dictStackLevel @dictStackLevel 1 sub def end }bind def /@Raise { exch cvx exch errordict exch get exec stop }bind def /@ReRaise { cvx $error/errorname get errordict exch get exec stop }bind def /@Stopped { 0 @#Stopped }bind def /@#Stopped { @_SaveStackLevels stopped {@_RestoreStackLevels true} {@_PopStackLevels false} ifelse }bind def /@Arg { Adobe_CoolType_Data begin @opStackCountByLevel @opStackLevel 1 sub get begin args exch argCount 1 sub exch sub get end end }bind def currentglobal true setglobal /CTHasResourceForAllBug Level2? { 1 dict dup /@shouldNotDisappearDictValue true def Adobe_CoolType_Data exch/@shouldNotDisappearDict exch put begin count @_SaveStackLevels {(*){pop stop}128 string/Category resourceforall} stopped pop @_RestoreStackLevels currentdict Adobe_CoolType_Data/@shouldNotDisappearDict get dup 3 1 roll ne dup 3 1 roll { /@shouldNotDisappearDictValue known { { end currentdict 1 index eq {pop exit} if } loop } if } { pop end } ifelse } {false} ifelse def true setglobal /CTHasResourceStatusBug Level2? { mark {/steveamerige/Category resourcestatus} stopped {cleartomark true} {cleartomark currentglobal not} ifelse } {false} ifelse def setglobal /CTResourceStatus { mark 3 1 roll /Category findresource begin ({ResourceStatus}stopped)0()/SubFileDecode filter cvx exec {cleartomark false} {{3 2 roll pop true}{cleartomark false}ifelse} ifelse end }bind def /CTWorkAroundBugs { Level2? { /cid_PreLoad/ProcSet resourcestatus { pop pop currentglobal mark { (*) { dup/CMap CTHasResourceStatusBug {CTResourceStatus} {resourcestatus} ifelse { pop dup 0 eq exch 1 eq or { dup/CMap findresource gcheck setglobal /CMap undefineresource } { pop CTHasResourceForAllBug {exit} {stop} ifelse } ifelse } {pop} ifelse } 128 string/CMap resourceforall } stopped {cleartomark} stopped pop setglobal } if } if }bind def /ds { Adobe_CoolType_Core begin CTWorkAroundBugs /mo/moveto load def /nf/newencodedfont load def /msf{makefont setfont}bind def /uf{dup undefinefont ct_VMDictUndef}bind def /ur/undefineresource load def /chp/charpath load def /awsh/awidthshow load def /wsh/widthshow load def /ash/ashow load def /@xshow/xshow load def /@yshow/yshow load def /@xyshow/xyshow load def /@cshow/cshow load def /sh/show load def /rp/repeat load def /.n/.notdef def end currentglobal false setglobal userdict/Adobe_CoolType_Data 2 copy known not {2 copy 10 dict put} if get begin /AddWidths? false def /CC 0 def /charcode 2 string def /@opStackCountByLevel 32 dict def /@opStackLevel 0 def /@dictStackCountByLevel 32 dict def /@dictStackLevel 0 def /InVMFontsByCMap 10 dict def /InVMDeepCopiedFonts 10 dict def end setglobal }bind def /dt { currentdict Adobe_CoolType_Core eq {end} if }bind def /ps { Adobe_CoolType_Core begin Adobe_CoolType_GVMFonts begin Adobe_CoolType_LVMFonts begin SharedFontDirectory begin }bind def /pt { end end end end }bind def /unload { systemdict/languagelevel known { systemdict/languagelevel get 2 ge { userdict/Adobe_CoolType_Core 2 copy known {undef} {pop pop} ifelse } if } if }bind def /ndf { 1 index where {pop pop pop} {dup xcheck{bind}if def} ifelse }def /findfont systemdict begin userdict begin /globaldict where{/globaldict get begin}if dup where pop exch get /globaldict where{pop end}if end end Adobe_CoolType_Core_Defined {/systemfindfont exch def} { /findfont 1 index def /systemfindfont exch def } ifelse /undefinefont {pop}ndf /copyfont { currentglobal 3 1 roll 1 index gcheck setglobal dup null eq{0}{dup length}ifelse 2 index length add 1 add dict begin exch { 1 index/FID eq {pop pop} {def} ifelse } forall dup null eq {pop} {{def}forall} ifelse currentdict end exch setglobal }bind def /copyarray { currentglobal exch dup gcheck setglobal dup length array copy exch setglobal }bind def /newencodedfont { currentglobal { SharedFontDirectory 3 index known {SharedFontDirectory 3 index get/FontReferenced known} {false} ifelse } { FontDirectory 3 index known {FontDirectory 3 index get/FontReferenced known} { SharedFontDirectory 3 index known {SharedFontDirectory 3 index get/FontReferenced known} {false} ifelse } ifelse } ifelse dup { 3 index findfont/FontReferenced get 2 index dup type/nametype eq {findfont} if ne {pop false} if } if dup { 1 index dup type/nametype eq {findfont} if dup/CharStrings known { /CharStrings get length 4 index findfont/CharStrings get length ne { pop false } if } {pop} ifelse } if { pop 1 index findfont /Encoding get exch 0 1 255 {2 copy get 3 index 3 1 roll put} for pop pop pop } { currentglobal 4 1 roll dup type/nametype eq {findfont} if dup gcheck setglobal dup dup maxlength 2 add dict begin exch { 1 index/FID ne 2 index/Encoding ne and {def} {pop pop} ifelse } forall /FontReferenced exch def /Encoding exch dup length array copy def /FontName 1 index dup type/stringtype eq{cvn}if def dup currentdict end definefont ct_VMDictPut setglobal } ifelse }bind def /SetSubstituteStrategy { $SubstituteFont begin dup type/dicttype ne {0 dict} if currentdict/$Strategies known { exch $Strategies exch 2 copy known { get 2 copy maxlength exch maxlength add dict begin {def}forall {def}forall currentdict dup/$Init known {dup/$Init get exec} if end /$Strategy exch def } {pop pop pop} ifelse } {pop pop} ifelse end }bind def /scff { $SubstituteFont begin dup type/stringtype eq {dup length exch} {null} ifelse /$sname exch def /$slen exch def /$inVMIndex $sname null eq { 1 index $str cvs dup length $slen sub $slen getinterval cvn } {$sname} ifelse def end {findfont} @Stopped { dup length 8 add string exch 1 index 0(BadFont:)putinterval 1 index exch 8 exch dup length string cvs putinterval cvn {findfont} @Stopped {pop/Courier findfont} if } if $SubstituteFont begin /$sname null def /$slen 0 def /$inVMIndex null def end }bind def /isWidthsOnlyFont { dup/WidthsOnly known {pop pop true} { dup/FDepVector known {/FDepVector get{isWidthsOnlyFont dup{exit}if}forall} { dup/FDArray known {/FDArray get{isWidthsOnlyFont dup{exit}if}forall} {pop} ifelse } ifelse } ifelse }bind def /ct_StyleDicts 4 dict dup begin /Adobe-Japan1 4 dict dup begin Level2? { /Serif /HeiseiMin-W3-83pv-RKSJ-H/Font resourcestatus {pop pop/HeiseiMin-W3} { /CIDFont/Category resourcestatus { pop pop /HeiseiMin-W3/CIDFont resourcestatus {pop pop/HeiseiMin-W3} {/Ryumin-Light} ifelse } {/Ryumin-Light} ifelse } ifelse def /SansSerif /HeiseiKakuGo-W5-83pv-RKSJ-H/Font resourcestatus {pop pop/HeiseiKakuGo-W5} { /CIDFont/Category resourcestatus { pop pop /HeiseiKakuGo-W5/CIDFont resourcestatus {pop pop/HeiseiKakuGo-W5} {/GothicBBB-Medium} ifelse } {/GothicBBB-Medium} ifelse } ifelse def /HeiseiMaruGo-W4-83pv-RKSJ-H/Font resourcestatus {pop pop/HeiseiMaruGo-W4} { /CIDFont/Category resourcestatus { pop pop /HeiseiMaruGo-W4/CIDFont resourcestatus {pop pop/HeiseiMaruGo-W4} { /Jun101-Light-RKSJ-H/Font resourcestatus {pop pop/Jun101-Light} {SansSerif} ifelse } ifelse } { /Jun101-Light-RKSJ-H/Font resourcestatus {pop pop/Jun101-Light} {SansSerif} ifelse } ifelse } ifelse /RoundSansSerif exch def /Default Serif def } { /Serif/Ryumin-Light def /SansSerif/GothicBBB-Medium def { (fonts/Jun101-Light-83pv-RKSJ-H)status }stopped {pop}{ {pop pop pop pop/Jun101-Light} {SansSerif} ifelse /RoundSansSerif exch def }ifelse /Default Serif def } ifelse end def /Adobe-Korea1 4 dict dup begin /Serif/HYSMyeongJo-Medium def /SansSerif/HYGoThic-Medium def /RoundSansSerif SansSerif def /Default Serif def end def /Adobe-GB1 4 dict dup begin /Serif/STSong-Light def /SansSerif/STHeiti-Regular def /RoundSansSerif SansSerif def /Default Serif def end def /Adobe-CNS1 4 dict dup begin /Serif/MKai-Medium def /SansSerif/MHei-Medium def /RoundSansSerif SansSerif def /Default Serif def end def end def Level2?{currentglobal true setglobal}if /ct_BoldRomanWidthProc { stringwidth 1 index 0 ne{exch .03 add exch}if setcharwidth 0 0 }bind def /ct_Type0WidthProc { dup stringwidth 0 0 moveto 2 index true charpath pathbbox 0 -1 7 index 2 div .88 setcachedevice2 pop 0 0 }bind def /ct_Type0WMode1WidthProc { dup stringwidth pop 2 div neg -0.88 2 copy moveto 0 -1 5 -1 roll true charpath pathbbox setcachedevice }bind def /cHexEncoding [/c00/c01/c02/c03/c04/c05/c06/c07/c08/c09/c0A/c0B/c0C/c0D/c0E/c0F/c10/c11/c12 /c13/c14/c15/c16/c17/c18/c19/c1A/c1B/c1C/c1D/c1E/c1F/c20/c21/c22/c23/c24/c25 /c26/c27/c28/c29/c2A/c2B/c2C/c2D/c2E/c2F/c30/c31/c32/c33/c34/c35/c36/c37/c38 /c39/c3A/c3B/c3C/c3D/c3E/c3F/c40/c41/c42/c43/c44/c45/c46/c47/c48/c49/c4A/c4B /c4C/c4D/c4E/c4F/c50/c51/c52/c53/c54/c55/c56/c57/c58/c59/c5A/c5B/c5C/c5D/c5E /c5F/c60/c61/c62/c63/c64/c65/c66/c67/c68/c69/c6A/c6B/c6C/c6D/c6E/c6F/c70/c71 /c72/c73/c74/c75/c76/c77/c78/c79/c7A/c7B/c7C/c7D/c7E/c7F/c80/c81/c82/c83/c84 /c85/c86/c87/c88/c89/c8A/c8B/c8C/c8D/c8E/c8F/c90/c91/c92/c93/c94/c95/c96/c97 /c98/c99/c9A/c9B/c9C/c9D/c9E/c9F/cA0/cA1/cA2/cA3/cA4/cA5/cA6/cA7/cA8/cA9/cAA /cAB/cAC/cAD/cAE/cAF/cB0/cB1/cB2/cB3/cB4/cB5/cB6/cB7/cB8/cB9/cBA/cBB/cBC/cBD /cBE/cBF/cC0/cC1/cC2/cC3/cC4/cC5/cC6/cC7/cC8/cC9/cCA/cCB/cCC/cCD/cCE/cCF/cD0 /cD1/cD2/cD3/cD4/cD5/cD6/cD7/cD8/cD9/cDA/cDB/cDC/cDD/cDE/cDF/cE0/cE1/cE2/cE3 /cE4/cE5/cE6/cE7/cE8/cE9/cEA/cEB/cEC/cED/cEE/cEF/cF0/cF1/cF2/cF3/cF4/cF5/cF6 /cF7/cF8/cF9/cFA/cFB/cFC/cFD/cFE/cFF]def /ct_BoldBaseFont 11 dict begin /FontType 3 def /FontMatrix[1 0 0 1 0 0]def /FontBBox[0 0 1 1]def /Encoding cHexEncoding def /_setwidthProc/ct_BoldRomanWidthProc load def /_bcstr1 1 string def /BuildChar { exch begin _basefont setfont _bcstr1 dup 0 4 -1 roll put dup _setwidthProc 3 copy moveto show _basefonto setfont moveto show end }bind def currentdict end def systemdict/composefont known { /ct_DefineIdentity-H { /Identity-H/CMap resourcestatus { pop pop } { /CIDInit/ProcSet findresource begin 12 dict begin begincmap /CIDSystemInfo 3 dict dup begin /Registry(Adobe)def /Ordering(Identity)def /Supplement 0 def end def /CMapName/Identity-H def /CMapVersion 1.000 def /CMapType 1 def 1 begincodespacerange <0000> endcodespacerange 1 begincidrange <0000>0 endcidrange endcmap CMapName currentdict/CMap defineresource pop end end } ifelse } def /ct_BoldBaseCIDFont 11 dict begin /CIDFontType 1 def /CIDFontName/ct_BoldBaseCIDFont def /FontMatrix[1 0 0 1 0 0]def /FontBBox[0 0 1 1]def /_setwidthProc/ct_Type0WidthProc load def /_bcstr2 2 string def /BuildGlyph { exch begin _basefont setfont _bcstr2 1 2 index 256 mod put _bcstr2 0 3 -1 roll 256 idiv put _bcstr2 dup _setwidthProc 3 copy moveto show _basefonto setfont moveto show end }bind def currentdict end def }if Level2?{setglobal}if /ct_CopyFont{ { 1 index/FID ne 2 index/UniqueID ne and {def}{pop pop}ifelse }forall }bind def /ct_Type0CopyFont { exch dup length dict begin ct_CopyFont [ exch FDepVector { dup/FontType get 0 eq { 1 index ct_Type0CopyFont /_ctType0 exch definefont } { /_ctBaseFont exch 2 index exec } ifelse exch } forall pop ] /FDepVector exch def currentdict end }bind def /ct_MakeBoldFont { dup/ct_SyntheticBold known { dup length 3 add dict begin ct_CopyFont /ct_StrokeWidth .03 0 FontMatrix idtransform pop def /ct_SyntheticBold true def currentdict end definefont } { dup dup length 3 add dict begin ct_CopyFont /PaintType 2 def /StrokeWidth .03 0 FontMatrix idtransform pop def /dummybold currentdict end definefont dup/FontType get dup 9 ge exch 11 le and { ct_BoldBaseCIDFont dup length 3 add dict copy begin dup/CIDSystemInfo get/CIDSystemInfo exch def ct_DefineIdentity-H /_Type0Identity/Identity-H 3 -1 roll[exch]composefont /_basefont exch def /_Type0Identity/Identity-H 3 -1 roll[exch]composefont /_basefonto exch def currentdict end /CIDFont defineresource } { ct_BoldBaseFont dup length 3 add dict copy begin /_basefont exch def /_basefonto exch def currentdict end definefont } ifelse } ifelse }bind def /ct_MakeBold{ 1 index 1 index findfont currentglobal 5 1 roll dup gcheck setglobal dup /FontType get 0 eq { dup/WMode known{dup/WMode get 1 eq}{false}ifelse version length 4 ge and {version 0 4 getinterval cvi 2015 ge} {true} ifelse {/ct_Type0WidthProc} {/ct_Type0WMode1WidthProc} ifelse ct_BoldBaseFont/_setwidthProc 3 -1 roll load put {ct_MakeBoldFont}ct_Type0CopyFont definefont } { dup/_fauxfont known not 1 index/SubstMaster known not and { ct_BoldBaseFont/_setwidthProc /ct_BoldRomanWidthProc load put ct_MakeBoldFont } { 2 index 2 index eq {exch pop } { dup length dict begin ct_CopyFont currentdict end definefont } ifelse } ifelse } ifelse pop pop pop setglobal }bind def /?str1 256 string def /?set { $SubstituteFont begin /$substituteFound false def /$fontname 1 index def /$doSmartSub false def end dup findfont $SubstituteFont begin $substituteFound {false} { dup/FontName known { dup/FontName get $fontname eq 1 index/DistillerFauxFont known not and /currentdistillerparams where {pop false 2 index isWidthsOnlyFont not and} if } {false} ifelse } ifelse exch pop /$doSmartSub true def end { 5 1 roll pop pop pop pop findfont } { 1 index findfont dup/FontType get 3 eq { 6 1 roll pop pop pop pop pop false } {pop true} ifelse { $SubstituteFont begin pop pop /$styleArray 1 index def /$regOrdering 2 index def pop pop 0 1 $styleArray length 1 sub { $styleArray exch get ct_StyleDicts $regOrdering 2 copy known { get exch 2 copy known not {pop/Default} if get dup type/nametype eq { ?str1 cvs length dup 1 add exch ?str1 exch(-)putinterval exch dup length exch ?str1 exch 3 index exch putinterval add ?str1 exch 0 exch getinterval cvn } { pop pop/Unknown } ifelse } { pop pop pop pop/Unknown } ifelse } for end findfont }if } ifelse currentglobal false setglobal 3 1 roll null copyfont definefont pop setglobal }bind def setpacking userdict/$SubstituteFont 25 dict put 1 dict begin /SubstituteFont dup $error exch 2 copy known {get} {pop pop{pop/Courier}bind} ifelse def /currentdistillerparams where dup { pop pop currentdistillerparams/CannotEmbedFontPolicy 2 copy known {get/Error eq} {pop pop false} ifelse } if not { countdictstack array dictstack 0 get begin userdict begin $SubstituteFont begin /$str 128 string def /$fontpat 128 string def /$slen 0 def /$sname null def /$match false def /$fontname null def /$substituteFound false def /$inVMIndex null def /$doSmartSub true def /$depth 0 def /$fontname null def /$italicangle 26.5 def /$dstack null def /$Strategies 10 dict dup begin /$Type3Underprint { currentglobal exch false setglobal 11 dict begin /UseFont exch $WMode 0 ne { dup length dict copy dup/WMode $WMode put /UseFont exch definefont } if def /FontName $fontname dup type/stringtype eq{cvn}if def /FontType 3 def /FontMatrix[.001 0 0 .001 0 0]def /Encoding 256 array dup 0 1 255{/.notdef put dup}for pop def /FontBBox[0 0 0 0]def /CCInfo 7 dict dup begin /cc null def /x 0 def /y 0 def end def /BuildChar { exch begin CCInfo begin 1 string dup 0 3 index put exch pop /cc exch def UseFont 1000 scalefont setfont cc stringwidth/y exch def/x exch def x y setcharwidth $SubstituteFont/$Strategy get/$Underprint get exec 0 0 moveto cc show x y moveto end end }bind def currentdict end exch setglobal }bind def /$GetaTint 2 dict dup begin /$BuildFont { dup/WMode known {dup/WMode get} {0} ifelse /$WMode exch def $fontname exch dup/FontName known { dup/FontName get dup type/stringtype eq{cvn}if } {/unnamedfont} ifelse exch Adobe_CoolType_Data/InVMDeepCopiedFonts get 1 index/FontName get known { pop Adobe_CoolType_Data/InVMDeepCopiedFonts get 1 index get null copyfont } {$deepcopyfont} ifelse exch 1 index exch/FontBasedOn exch put dup/FontName $fontname dup type/stringtype eq{cvn}if put definefont Adobe_CoolType_Data/InVMDeepCopiedFonts get begin dup/FontBasedOn get 1 index def end }bind def /$Underprint { gsave x abs y abs gt {/y 1000 def} {/x -1000 def 500 120 translate} ifelse Level2? { [/Separation(All)/DeviceCMYK{0 0 0 1 pop}] setcolorspace } {0 setgray} ifelse 10 setlinewidth x .8 mul [7 3] { y mul 8 div 120 sub x 10 div exch moveto 0 y 4 div neg rlineto dup 0 rlineto 0 y 4 div rlineto closepath gsave Level2? {.2 setcolor} {.8 setgray} ifelse fill grestore stroke } forall pop grestore }bind def end def /$Oblique 1 dict dup begin /$BuildFont { currentglobal exch dup gcheck setglobal null copyfont begin /FontBasedOn currentdict/FontName known { FontName dup type/stringtype eq{cvn}if } {/unnamedfont} ifelse def /FontName $fontname dup type/stringtype eq{cvn}if def /currentdistillerparams where {pop} { /FontInfo currentdict/FontInfo known {FontInfo null copyfont} {2 dict} ifelse dup begin /ItalicAngle $italicangle def /FontMatrix FontMatrix [1 0 ItalicAngle dup sin exch cos div 1 0 0] matrix concatmatrix readonly end 4 2 roll def def } ifelse FontName currentdict end definefont exch setglobal }bind def end def /$None 1 dict dup begin /$BuildFont{}bind def end def end def /$Oblique SetSubstituteStrategy /$findfontByEnum { dup type/stringtype eq{cvn}if dup/$fontname exch def $sname null eq {$str cvs dup length $slen sub $slen getinterval} {pop $sname} ifelse $fontpat dup 0(fonts/*)putinterval exch 7 exch putinterval /$match false def $SubstituteFont/$dstack countdictstack array dictstack put mark { $fontpat 0 $slen 7 add getinterval {/$match exch def exit} $str filenameforall } stopped { cleardictstack currentdict true $SubstituteFont/$dstack get { exch { 1 index eq {pop false} {true} ifelse } {begin false} ifelse } forall pop } if cleartomark /$slen 0 def $match false ne {$match(fonts/)anchorsearch pop pop cvn} {/Courier} ifelse }bind def /$ROS 1 dict dup begin /Adobe 4 dict dup begin /Japan1 [/Ryumin-Light/HeiseiMin-W3 /GothicBBB-Medium/HeiseiKakuGo-W5 /HeiseiMaruGo-W4/Jun101-Light]def /Korea1 [/HYSMyeongJo-Medium/HYGoThic-Medium]def /GB1 [/STSong-Light/STHeiti-Regular]def /CNS1 [/MKai-Medium/MHei-Medium]def end def end def /$cmapname null def /$deepcopyfont { dup/FontType get 0 eq { 1 dict dup/FontName/copied put copyfont begin /FDepVector FDepVector copyarray 0 1 2 index length 1 sub { 2 copy get $deepcopyfont dup/FontName/copied put /copied exch definefont 3 copy put pop pop } for def currentdict end } {$Strategies/$Type3Underprint get exec} ifelse }bind def /$buildfontname { dup/CIDFont findresource/CIDSystemInfo get begin Registry length Ordering length Supplement 8 string cvs 3 copy length 2 add add add string dup 5 1 roll dup 0 Registry putinterval dup 4 index(-)putinterval dup 4 index 1 add Ordering putinterval 4 2 roll add 1 add 2 copy(-)putinterval end 1 add 2 copy 0 exch getinterval $cmapname $fontpat cvs exch anchorsearch {pop pop 3 2 roll putinterval cvn/$cmapname exch def} {pop pop pop pop pop} ifelse length $str 1 index(-)putinterval 1 add $str 1 index $cmapname $fontpat cvs putinterval $cmapname length add $str exch 0 exch getinterval cvn }bind def /$findfontByROS { /$fontname exch def $ROS Registry 2 copy known { get Ordering 2 copy known {get} {pop pop[]} ifelse } {pop pop[]} ifelse false exch { dup/CIDFont resourcestatus { pop pop save 1 index/CIDFont findresource dup/WidthsOnly known {dup/WidthsOnly get} {false} ifelse exch pop exch restore {pop} {exch pop true exit} ifelse } {pop} ifelse } forall {$str cvs $buildfontname} { false(*) { save exch dup/CIDFont findresource dup/WidthsOnly known {dup/WidthsOnly get not} {true} ifelse exch/CIDSystemInfo get dup/Registry get Registry eq exch/Ordering get Ordering eq and and {exch restore exch pop true exit} {pop restore} ifelse } $str/CIDFont resourceforall {$buildfontname} {$fontname $findfontByEnum} ifelse } ifelse }bind def end end currentdict/$error known currentdict/languagelevel known and dup {pop $error/SubstituteFont known} if dup {$error} {Adobe_CoolType_Core} ifelse begin { /SubstituteFont /CMap/Category resourcestatus { pop pop { $SubstituteFont begin /$substituteFound true def dup length $slen gt $sname null ne or $slen 0 gt and { $sname null eq {dup $str cvs dup length $slen sub $slen getinterval cvn} {$sname} ifelse Adobe_CoolType_Data/InVMFontsByCMap get 1 index 2 copy known { get false exch { pop currentglobal { GlobalFontDirectory 1 index known {exch pop true exit} {pop} ifelse } { FontDirectory 1 index known {exch pop true exit} { GlobalFontDirectory 1 index known {exch pop true exit} {pop} ifelse } ifelse } ifelse } forall } {pop pop false} ifelse { exch pop exch pop } { dup/CMap resourcestatus { pop pop dup/$cmapname exch def /CMap findresource/CIDSystemInfo get{def}forall $findfontByROS } { 128 string cvs dup(-)search { 3 1 roll search { 3 1 roll pop {dup cvi} stopped {pop pop pop pop pop $findfontByEnum} { 4 2 roll pop pop exch length exch 2 index length 2 index sub exch 1 sub -1 0 { $str cvs dup length 4 index 0 4 index 4 3 roll add getinterval exch 1 index exch 3 index exch putinterval dup/CMap resourcestatus { pop pop 4 1 roll pop pop pop dup/$cmapname exch def /CMap findresource/CIDSystemInfo get{def}forall $findfontByROS true exit } {pop} ifelse } for dup type/booleantype eq {pop} {pop pop pop $findfontByEnum} ifelse } ifelse } {pop pop pop $findfontByEnum} ifelse } {pop pop $findfontByEnum} ifelse } ifelse } ifelse } {//SubstituteFont exec} ifelse /$slen 0 def end } } { { $SubstituteFont begin /$substituteFound true def dup length $slen gt $sname null ne or $slen 0 gt and {$findfontByEnum} {//SubstituteFont exec} ifelse end } } ifelse bind readonly def Adobe_CoolType_Core/scfindfont/systemfindfont load put } { /scfindfont { $SubstituteFont begin dup systemfindfont dup/FontName known {dup/FontName get dup 3 index ne} {/noname true} ifelse dup { /$origfontnamefound 2 index def /$origfontname 4 index def/$substituteFound true def } if exch pop { $slen 0 gt $sname null ne 3 index length $slen gt or and { pop dup $findfontByEnum findfont dup maxlength 1 add dict begin {1 index/FID eq{pop pop}{def}ifelse} forall currentdict end definefont dup/FontName known{dup/FontName get}{null}ifelse $origfontnamefound ne { $origfontname $str cvs print ( substitution revised, using )print dup/FontName known {dup/FontName get}{(unspecified font)} ifelse $str cvs print(.\n)print } if } {exch pop} ifelse } {exch pop} ifelse end }bind def } ifelse end end Adobe_CoolType_Core_Defined not { Adobe_CoolType_Core/findfont { $SubstituteFont begin $depth 0 eq { /$fontname 1 index dup type/stringtype ne{$str cvs}if def /$substituteFound false def } if /$depth $depth 1 add def end scfindfont $SubstituteFont begin /$depth $depth 1 sub def $substituteFound $depth 0 eq and { $inVMIndex null ne {dup $inVMIndex $AddInVMFont} if $doSmartSub { currentdict/$Strategy known {$Strategy/$BuildFont get exec} if } if } if end }bind put } if } if end /$AddInVMFont { exch/FontName 2 copy known { get 1 dict dup begin exch 1 index gcheck def end exch Adobe_CoolType_Data/InVMFontsByCMap get exch $DictAdd } {pop pop pop} ifelse }bind def /$DictAdd { 2 copy known not {2 copy 4 index length dict put} if Level2? not { 2 copy get dup maxlength exch length 4 index length add lt 2 copy get dup length 4 index length add exch maxlength 1 index lt { 2 mul dict begin 2 copy get{forall}def 2 copy currentdict put end } {pop} ifelse } if get begin {def} forall end }bind def end end %%EndResource currentglobal true setglobal %%BeginResource: procset Adobe_CoolType_Utility_MAKEOCF 1.23 0 %%Copyright: Copyright 1987-2006 Adobe Systems Incorporated. %%Version: 1.23 0 systemdict/languagelevel known dup {currentglobal false setglobal} {false} ifelse exch userdict/Adobe_CoolType_Utility 2 copy known {2 copy get dup maxlength 27 add dict copy} {27 dict} ifelse put Adobe_CoolType_Utility begin /@eexecStartData def /@recognizeCIDFont null def /ct_Level2? exch def /ct_Clone? 1183615869 internaldict dup /CCRun known not exch/eCCRun known not ct_Level2? and or def ct_Level2? {globaldict begin currentglobal true setglobal} if /ct_AddStdCIDMap ct_Level2? {{ mark Adobe_CoolType_Utility/@recognizeCIDFont currentdict put { ((Hex)57 StartData 0615 1e27 2c39 1c60 d8a8 cc31 fe2b f6e0 7aa3 e541 e21c 60d8 a8c9 c3d0 6d9e 1c60 d8a8 c9c2 02d7 9a1c 60d8 a849 1c60 d8a8 cc36 74f4 1144 b13b 77)0()/SubFileDecode filter cvx exec } stopped { cleartomark Adobe_CoolType_Utility/@recognizeCIDFont get countdictstack dup array dictstack exch 1 sub -1 0 { 2 copy get 3 index eq {1 index length exch sub 1 sub{end}repeat exit} {pop} ifelse } for pop pop Adobe_CoolType_Utility/@eexecStartData get eexec } {cleartomark} ifelse }} {{ Adobe_CoolType_Utility/@eexecStartData get eexec }} ifelse bind def userdict/cid_extensions known dup{cid_extensions/cid_UpdateDB known and}if { cid_extensions begin /cid_GetCIDSystemInfo { 1 index type/stringtype eq {exch cvn exch} if cid_extensions begin dup load 2 index known { 2 copy cid_GetStatusInfo dup null ne { 1 index load 3 index get dup null eq {pop pop cid_UpdateDB} { exch 1 index/Created get eq {exch pop exch pop} {pop cid_UpdateDB} ifelse } ifelse } {pop cid_UpdateDB} ifelse } {cid_UpdateDB} ifelse end }bind def end } if ct_Level2? {end setglobal} if /ct_UseNativeCapability? systemdict/composefont known def /ct_MakeOCF 35 dict def /ct_Vars 25 dict def /ct_GlyphDirProcs 6 dict def /ct_BuildCharDict 15 dict dup begin /charcode 2 string def /dst_string 1500 string def /nullstring()def /usewidths? true def end def ct_Level2?{setglobal}{pop}ifelse ct_GlyphDirProcs begin /GetGlyphDirectory { systemdict/languagelevel known {pop/CIDFont findresource/GlyphDirectory get} { 1 index/CIDFont findresource/GlyphDirectory get dup type/dicttype eq { dup dup maxlength exch length sub 2 index lt { dup length 2 index add dict copy 2 index /CIDFont findresource/GlyphDirectory 2 index put } if } if exch pop exch pop } ifelse + }def /+ { systemdict/languagelevel known { currentglobal false setglobal 3 dict begin /vm exch def } {1 dict begin} ifelse /$ exch def systemdict/languagelevel known { vm setglobal /gvm currentglobal def $ gcheck setglobal } if ?{$ begin}if }def /?{$ type/dicttype eq}def /|{ userdict/Adobe_CoolType_Data known { Adobe_CoolType_Data/AddWidths? known { currentdict Adobe_CoolType_Data begin begin AddWidths? { Adobe_CoolType_Data/CC 3 index put ?{def}{$ 3 1 roll put}ifelse CC charcode exch 1 index 0 2 index 256 idiv put 1 index exch 1 exch 256 mod put stringwidth 2 array astore currentfont/Widths get exch CC exch put } {?{def}{$ 3 1 roll put}ifelse} ifelse end end } {?{def}{$ 3 1 roll put}ifelse} ifelse } {?{def}{$ 3 1 roll put}ifelse} ifelse }def /! { ?{end}if systemdict/languagelevel known {gvm setglobal} if end }def /:{string currentfile exch readstring pop}executeonly def end ct_MakeOCF begin /ct_cHexEncoding [/c00/c01/c02/c03/c04/c05/c06/c07/c08/c09/c0A/c0B/c0C/c0D/c0E/c0F/c10/c11/c12 /c13/c14/c15/c16/c17/c18/c19/c1A/c1B/c1C/c1D/c1E/c1F/c20/c21/c22/c23/c24/c25 /c26/c27/c28/c29/c2A/c2B/c2C/c2D/c2E/c2F/c30/c31/c32/c33/c34/c35/c36/c37/c38 /c39/c3A/c3B/c3C/c3D/c3E/c3F/c40/c41/c42/c43/c44/c45/c46/c47/c48/c49/c4A/c4B /c4C/c4D/c4E/c4F/c50/c51/c52/c53/c54/c55/c56/c57/c58/c59/c5A/c5B/c5C/c5D/c5E /c5F/c60/c61/c62/c63/c64/c65/c66/c67/c68/c69/c6A/c6B/c6C/c6D/c6E/c6F/c70/c71 /c72/c73/c74/c75/c76/c77/c78/c79/c7A/c7B/c7C/c7D/c7E/c7F/c80/c81/c82/c83/c84 /c85/c86/c87/c88/c89/c8A/c8B/c8C/c8D/c8E/c8F/c90/c91/c92/c93/c94/c95/c96/c97 /c98/c99/c9A/c9B/c9C/c9D/c9E/c9F/cA0/cA1/cA2/cA3/cA4/cA5/cA6/cA7/cA8/cA9/cAA /cAB/cAC/cAD/cAE/cAF/cB0/cB1/cB2/cB3/cB4/cB5/cB6/cB7/cB8/cB9/cBA/cBB/cBC/cBD /cBE/cBF/cC0/cC1/cC2/cC3/cC4/cC5/cC6/cC7/cC8/cC9/cCA/cCB/cCC/cCD/cCE/cCF/cD0 /cD1/cD2/cD3/cD4/cD5/cD6/cD7/cD8/cD9/cDA/cDB/cDC/cDD/cDE/cDF/cE0/cE1/cE2/cE3 /cE4/cE5/cE6/cE7/cE8/cE9/cEA/cEB/cEC/cED/cEE/cEF/cF0/cF1/cF2/cF3/cF4/cF5/cF6 /cF7/cF8/cF9/cFA/cFB/cFC/cFD/cFE/cFF]def /ct_CID_STR_SIZE 8000 def /ct_mkocfStr100 100 string def /ct_defaultFontMtx[.001 0 0 .001 0 0]def /ct_1000Mtx[1000 0 0 1000 0 0]def /ct_raise{exch cvx exch errordict exch get exec stop}bind def /ct_reraise {cvx $error/errorname get(Error: )print dup( )cvs print errordict exch get exec stop }bind def /ct_cvnsi { 1 index add 1 sub 1 exch 0 4 1 roll { 2 index exch get exch 8 bitshift add } for exch pop }bind def /ct_GetInterval { Adobe_CoolType_Utility/ct_BuildCharDict get begin /dst_index 0 def dup dst_string length gt {dup string/dst_string exch def} if 1 index ct_CID_STR_SIZE idiv /arrayIndex exch def 2 index arrayIndex get 2 index arrayIndex ct_CID_STR_SIZE mul sub { dup 3 index add 2 index length le { 2 index getinterval dst_string dst_index 2 index putinterval length dst_index add/dst_index exch def exit } { 1 index length 1 index sub dup 4 1 roll getinterval dst_string dst_index 2 index putinterval pop dup dst_index add/dst_index exch def sub /arrayIndex arrayIndex 1 add def 2 index dup length arrayIndex gt {arrayIndex get} { pop exit } ifelse 0 } ifelse } loop pop pop pop dst_string 0 dst_index getinterval end }bind def ct_Level2? { /ct_resourcestatus currentglobal mark true setglobal {/unknowninstancename/Category resourcestatus} stopped {cleartomark setglobal true} {cleartomark currentglobal not exch setglobal} ifelse { { mark 3 1 roll/Category findresource begin ct_Vars/vm currentglobal put ({ResourceStatus}stopped)0()/SubFileDecode filter cvx exec {cleartomark false} {{3 2 roll pop true}{cleartomark false}ifelse} ifelse ct_Vars/vm get setglobal end } } {{resourcestatus}} ifelse bind def /CIDFont/Category ct_resourcestatus {pop pop} { currentglobal true setglobal /Generic/Category findresource dup length dict copy dup/InstanceType/dicttype put /CIDFont exch/Category defineresource pop setglobal } ifelse ct_UseNativeCapability? { /CIDInit/ProcSet findresource begin 12 dict begin begincmap /CIDSystemInfo 3 dict dup begin /Registry(Adobe)def /Ordering(Identity)def /Supplement 0 def end def /CMapName/Identity-H def /CMapVersion 1.000 def /CMapType 1 def 1 begincodespacerange <0000> endcodespacerange 1 begincidrange <0000>0 endcidrange endcmap CMapName currentdict/CMap defineresource pop end end } if } { /ct_Category 2 dict begin /CIDFont 10 dict def /ProcSet 2 dict def currentdict end def /defineresource { ct_Category 1 index 2 copy known { get dup dup maxlength exch length eq { dup length 10 add dict copy ct_Category 2 index 2 index put } if 3 index 3 index put pop exch pop } {pop pop/defineresource/undefined ct_raise} ifelse }bind def /findresource { ct_Category 1 index 2 copy known { get 2 index 2 copy known {get 3 1 roll pop pop} {pop pop/findresource/undefinedresource ct_raise} ifelse } {pop pop/findresource/undefined ct_raise} ifelse }bind def /resourcestatus { ct_Category 1 index 2 copy known { get 2 index known exch pop exch pop { 0 -1 true } { false } ifelse } {pop pop/findresource/undefined ct_raise} ifelse }bind def /ct_resourcestatus/resourcestatus load def } ifelse /ct_CIDInit 2 dict begin /ct_cidfont_stream_init { { dup(Binary)eq { pop null currentfile ct_Level2? { {cid_BYTE_COUNT()/SubFileDecode filter} stopped {pop pop pop} if } if /readstring load exit } if dup(Hex)eq { pop currentfile ct_Level2? { {null exch/ASCIIHexDecode filter/readstring} stopped {pop exch pop(>)exch/readhexstring} if } {(>)exch/readhexstring} ifelse load exit } if /StartData/typecheck ct_raise } loop cid_BYTE_COUNT ct_CID_STR_SIZE le { 2 copy cid_BYTE_COUNT string exch exec pop 1 array dup 3 -1 roll 0 exch put } { cid_BYTE_COUNT ct_CID_STR_SIZE div ceiling cvi dup array exch 2 sub 0 exch 1 exch { 2 copy 5 index ct_CID_STR_SIZE string 6 index exec pop put pop } for 2 index cid_BYTE_COUNT ct_CID_STR_SIZE mod string 3 index exec pop 1 index exch 1 index length 1 sub exch put } ifelse cid_CIDFONT exch/GlyphData exch put 2 index null eq { pop pop pop } { pop/readstring load 1 string exch { 3 copy exec pop dup length 0 eq { pop pop pop pop pop true exit } if 4 index eq { pop pop pop pop false exit } if } loop pop } ifelse }bind def /StartData { mark { currentdict dup/FDArray get 0 get/FontMatrix get 0 get 0.001 eq { dup/CDevProc known not { /CDevProc 1183615869 internaldict/stdCDevProc 2 copy known {get} { pop pop {pop pop pop pop pop 0 -1000 7 index 2 div 880} } ifelse def } if } { /CDevProc { pop pop pop pop pop 0 1 cid_temp/cid_CIDFONT get /FDArray get 0 get /FontMatrix get 0 get div 7 index 2 div 1 index 0.88 mul }def } ifelse /cid_temp 15 dict def cid_temp begin /cid_CIDFONT exch def 3 copy pop dup/cid_BYTE_COUNT exch def 0 gt { ct_cidfont_stream_init FDArray { /Private get dup/SubrMapOffset known { begin /Subrs SubrCount array def Subrs SubrMapOffset SubrCount SDBytes ct_Level2? { currentdict dup/SubrMapOffset undef dup/SubrCount undef /SDBytes undef } if end /cid_SD_BYTES exch def /cid_SUBR_COUNT exch def /cid_SUBR_MAP_OFFSET exch def /cid_SUBRS exch def cid_SUBR_COUNT 0 gt { GlyphData cid_SUBR_MAP_OFFSET cid_SD_BYTES ct_GetInterval 0 cid_SD_BYTES ct_cvnsi 0 1 cid_SUBR_COUNT 1 sub { exch 1 index 1 add cid_SD_BYTES mul cid_SUBR_MAP_OFFSET add GlyphData exch cid_SD_BYTES ct_GetInterval 0 cid_SD_BYTES ct_cvnsi cid_SUBRS 4 2 roll GlyphData exch 4 index 1 index sub ct_GetInterval dup length string copy put } for pop } if } {pop} ifelse } forall } if cleartomark pop pop end CIDFontName currentdict/CIDFont defineresource pop end end } stopped {cleartomark/StartData ct_reraise} if }bind def currentdict end def /ct_saveCIDInit { /CIDInit/ProcSet ct_resourcestatus {true} {/CIDInitC/ProcSet ct_resourcestatus} ifelse { pop pop /CIDInit/ProcSet findresource ct_UseNativeCapability? {pop null} {/CIDInit ct_CIDInit/ProcSet defineresource pop} ifelse } {/CIDInit ct_CIDInit/ProcSet defineresource pop null} ifelse ct_Vars exch/ct_oldCIDInit exch put }bind def /ct_restoreCIDInit { ct_Vars/ct_oldCIDInit get dup null ne {/CIDInit exch/ProcSet defineresource pop} {pop} ifelse }bind def /ct_BuildCharSetUp { 1 index begin CIDFont begin Adobe_CoolType_Utility/ct_BuildCharDict get begin /ct_dfCharCode exch def /ct_dfDict exch def CIDFirstByte ct_dfCharCode add dup CIDCount ge {pop 0} if /cid exch def { GlyphDirectory cid 2 copy known {get} {pop pop nullstring} ifelse dup length FDBytes sub 0 gt { dup FDBytes 0 ne {0 FDBytes ct_cvnsi} {pop 0} ifelse /fdIndex exch def dup length FDBytes sub FDBytes exch getinterval /charstring exch def exit } { pop cid 0 eq {/charstring nullstring def exit} if /cid 0 def } ifelse } loop }def /ct_SetCacheDevice { 0 0 moveto dup stringwidth 3 -1 roll true charpath pathbbox 0 -1000 7 index 2 div 880 setcachedevice2 0 0 moveto }def /ct_CloneSetCacheProc { 1 eq { stringwidth pop -2 div -880 0 -1000 setcharwidth moveto } { usewidths? { currentfont/Widths get cid 2 copy known {get exch pop aload pop} {pop pop stringwidth} ifelse } {stringwidth} ifelse setcharwidth 0 0 moveto } ifelse }def /ct_Type3ShowCharString { ct_FDDict fdIndex 2 copy known {get} { currentglobal 3 1 roll 1 index gcheck setglobal ct_Type1FontTemplate dup maxlength dict copy begin FDArray fdIndex get dup/FontMatrix 2 copy known {get} {pop pop ct_defaultFontMtx} ifelse /FontMatrix exch dup length array copy def /Private get /Private exch def /Widths rootfont/Widths get def /CharStrings 1 dict dup/.notdef dup length string copy put def currentdict end /ct_Type1Font exch definefont dup 5 1 roll put setglobal } ifelse dup/CharStrings get 1 index/Encoding get ct_dfCharCode get charstring put rootfont/WMode 2 copy known {get} {pop pop 0} ifelse exch 1000 scalefont setfont ct_str1 0 ct_dfCharCode put ct_str1 exch ct_dfSetCacheProc ct_SyntheticBold { currentpoint ct_str1 show newpath moveto ct_str1 true charpath ct_StrokeWidth setlinewidth stroke } {ct_str1 show} ifelse }def /ct_Type4ShowCharString { ct_dfDict ct_dfCharCode charstring FDArray fdIndex get dup/FontMatrix get dup ct_defaultFontMtx ct_matrixeq not {ct_1000Mtx matrix concatmatrix concat} {pop} ifelse /Private get Adobe_CoolType_Utility/ct_Level2? get not { ct_dfDict/Private 3 -1 roll {put} 1183615869 internaldict/superexec get exec } if 1183615869 internaldict Adobe_CoolType_Utility/ct_Level2? get {1 index} {3 index/Private get mark 6 1 roll} ifelse dup/RunInt known {/RunInt get} {pop/CCRun} ifelse get exec Adobe_CoolType_Utility/ct_Level2? get not {cleartomark} if }bind def /ct_BuildCharIncremental { { Adobe_CoolType_Utility/ct_MakeOCF get begin ct_BuildCharSetUp ct_ShowCharString } stopped {stop} if end end end end }bind def /BaseFontNameStr(BF00)def /ct_Type1FontTemplate 14 dict begin /FontType 1 def /FontMatrix [0.001 0 0 0.001 0 0]def /FontBBox [-250 -250 1250 1250]def /Encoding ct_cHexEncoding def /PaintType 0 def currentdict end def /BaseFontTemplate 11 dict begin /FontMatrix [0.001 0 0 0.001 0 0]def /FontBBox [-250 -250 1250 1250]def /Encoding ct_cHexEncoding def /BuildChar/ct_BuildCharIncremental load def ct_Clone? { /FontType 3 def /ct_ShowCharString/ct_Type3ShowCharString load def /ct_dfSetCacheProc/ct_CloneSetCacheProc load def /ct_SyntheticBold false def /ct_StrokeWidth 1 def } { /FontType 4 def /Private 1 dict dup/lenIV 4 put def /CharStrings 1 dict dup/.notdefput def /PaintType 0 def /ct_ShowCharString/ct_Type4ShowCharString load def } ifelse /ct_str1 1 string def currentdict end def /BaseFontDictSize BaseFontTemplate length 5 add def /ct_matrixeq { true 0 1 5 { dup 4 index exch get exch 3 index exch get eq and dup not {exit} if } for exch pop exch pop }bind def /ct_makeocf { 15 dict begin exch/WMode exch def exch/FontName exch def /FontType 0 def /FMapType 2 def dup/FontMatrix known {dup/FontMatrix get/FontMatrix exch def} {/FontMatrix matrix def} ifelse /bfCount 1 index/CIDCount get 256 idiv 1 add dup 256 gt{pop 256}if def /Encoding 256 array 0 1 bfCount 1 sub{2 copy dup put pop}for bfCount 1 255{2 copy bfCount put pop}for def /FDepVector bfCount dup 256 lt{1 add}if array def BaseFontTemplate BaseFontDictSize dict copy begin /CIDFont exch def CIDFont/FontBBox known {CIDFont/FontBBox get/FontBBox exch def} if CIDFont/CDevProc known {CIDFont/CDevProc get/CDevProc exch def} if currentdict end BaseFontNameStr 3(0)putinterval 0 1 bfCount dup 256 eq{1 sub}if { FDepVector exch 2 index BaseFontDictSize dict copy begin dup/CIDFirstByte exch 256 mul def FontType 3 eq {/ct_FDDict 2 dict def} if currentdict end 1 index 16 BaseFontNameStr 2 2 getinterval cvrs pop BaseFontNameStr exch definefont put } for ct_Clone? {/Widths 1 index/CIDFont get/GlyphDirectory get length dict def} if FontName currentdict end definefont ct_Clone? { gsave dup 1000 scalefont setfont ct_BuildCharDict begin /usewidths? false def currentfont/Widths get begin exch/CIDFont get/GlyphDirectory get { pop dup charcode exch 1 index 0 2 index 256 idiv put 1 index exch 1 exch 256 mod put stringwidth 2 array astore def } forall end /usewidths? true def end grestore } {exch pop} ifelse }bind def currentglobal true setglobal /ct_ComposeFont { ct_UseNativeCapability? { 2 index/CMap ct_resourcestatus {pop pop exch pop} { /CIDInit/ProcSet findresource begin 12 dict begin begincmap /CMapName 3 index def /CMapVersion 1.000 def /CMapType 1 def exch/WMode exch def /CIDSystemInfo 3 dict dup begin /Registry(Adobe)def /Ordering CMapName ct_mkocfStr100 cvs (Adobe-)search { pop pop (-)search { dup length string copy exch pop exch pop } {pop(Identity)} ifelse } {pop (Identity)} ifelse def /Supplement 0 def end def 1 begincodespacerange <0000> endcodespacerange 1 begincidrange <0000>0 endcidrange endcmap CMapName currentdict/CMap defineresource pop end end } ifelse composefont } { 3 2 roll pop 0 get/CIDFont findresource ct_makeocf } ifelse }bind def setglobal /ct_MakeIdentity { ct_UseNativeCapability? { 1 index/CMap ct_resourcestatus {pop pop} { /CIDInit/ProcSet findresource begin 12 dict begin begincmap /CMapName 2 index def /CMapVersion 1.000 def /CMapType 1 def /CIDSystemInfo 3 dict dup begin /Registry(Adobe)def /Ordering CMapName ct_mkocfStr100 cvs (Adobe-)search { pop pop (-)search {dup length string copy exch pop exch pop} {pop(Identity)} ifelse } {pop(Identity)} ifelse def /Supplement 0 def end def 1 begincodespacerange <0000> endcodespacerange 1 begincidrange <0000>0 endcidrange endcmap CMapName currentdict/CMap defineresource pop end end } ifelse composefont } { exch pop 0 get/CIDFont findresource ct_makeocf } ifelse }bind def currentdict readonly pop end end %%EndResource setglobal %%BeginResource: procset Adobe_CoolType_Utility_T42 1.0 0 %%Copyright: Copyright 1987-2004 Adobe Systems Incorporated. %%Version: 1.0 0 userdict/ct_T42Dict 15 dict put ct_T42Dict begin /Is2015? { version cvi 2015 ge }bind def /AllocGlyphStorage { Is2015? { pop } { {string}forall }ifelse }bind def /Type42DictBegin { 25 dict begin /FontName exch def /CharStrings 256 dict begin /.notdef 0 def currentdict end def /Encoding exch def /PaintType 0 def /FontType 42 def /FontMatrix[1 0 0 1 0 0]def 4 array astore cvx/FontBBox exch def /sfnts }bind def /Type42DictEnd { currentdict dup/FontName get exch definefont end ct_T42Dict exch dup/FontName get exch put }bind def /RD{string currentfile exch readstring pop}executeonly def /PrepFor2015 { Is2015? { /GlyphDirectory 16 dict def sfnts 0 get dup 2 index (glyx) putinterval 2 index (locx) putinterval pop pop } { pop pop }ifelse }bind def /AddT42Char { Is2015? { /GlyphDirectory get begin def end pop pop } { /sfnts get 4 index get 3 index 2 index putinterval pop pop pop pop }ifelse }bind def /T0AddT42Mtx2 { /CIDFont findresource/Metrics2 get begin def end }bind def end %%EndResource currentglobal true setglobal %%BeginFile: MMFauxFont.prc %%Copyright: Copyright 1987-2001 Adobe Systems Incorporated. %%All Rights Reserved. userdict /ct_EuroDict 10 dict put ct_EuroDict begin /ct_CopyFont { { 1 index /FID ne {def} {pop pop} ifelse} forall } def /ct_GetGlyphOutline { gsave initmatrix newpath exch findfont dup length 1 add dict begin ct_CopyFont /Encoding Encoding dup length array copy dup 4 -1 roll 0 exch put def currentdict end /ct_EuroFont exch definefont 1000 scalefont setfont 0 0 moveto [ <00> stringwidth <00> false charpath pathbbox [ {/m cvx} {/l cvx} {/c cvx} {/cp cvx} pathforall grestore counttomark 8 add } def /ct_MakeGlyphProc { ] cvx /ct_PSBuildGlyph cvx ] cvx } def /ct_PSBuildGlyph { gsave 8 -1 roll pop 7 1 roll 6 -2 roll ct_FontMatrix transform 6 2 roll 4 -2 roll ct_FontMatrix transform 4 2 roll ct_FontMatrix transform currentdict /PaintType 2 copy known {get 2 eq}{pop pop false} ifelse dup 9 1 roll { currentdict /StrokeWidth 2 copy known { get 2 div 0 ct_FontMatrix dtransform pop 5 1 roll 4 -1 roll 4 index sub 4 1 roll 3 -1 roll 4 index sub 3 1 roll exch 4 index add exch 4 index add 5 -1 roll pop } { pop pop } ifelse } if setcachedevice ct_FontMatrix concat ct_PSPathOps begin exec end { currentdict /StrokeWidth 2 copy known { get } { pop pop 0 } ifelse setlinewidth stroke } { fill } ifelse grestore } def /ct_PSPathOps 4 dict dup begin /m {moveto} def /l {lineto} def /c {curveto} def /cp {closepath} def end def /ct_matrix1000 [1000 0 0 1000 0 0] def /ct_AddGlyphProc { 2 index findfont dup length 4 add dict begin ct_CopyFont /CharStrings CharStrings dup length 1 add dict copy begin 3 1 roll def currentdict end def /ct_FontMatrix ct_matrix1000 FontMatrix matrix concatmatrix def /ct_PSBuildGlyph /ct_PSBuildGlyph load def /ct_PSPathOps /ct_PSPathOps load def currentdict end definefont pop } def systemdict /languagelevel known { /ct_AddGlyphToPrinterFont { 2 copy ct_GetGlyphOutline 3 add -1 roll restore ct_MakeGlyphProc ct_AddGlyphProc } def } { /ct_AddGlyphToPrinterFont { pop pop restore Adobe_CTFauxDict /$$$FONTNAME get /Euro Adobe_CTFauxDict /$$$SUBSTITUTEBASE get ct_EuroDict exch get ct_AddGlyphProc } def } ifelse /AdobeSansMM { 556 0 24 -19 541 703 { 541 628 m 510 669 442 703 354 703 c 201 703 117 607 101 444 c 50 444 l 25 372 l 97 372 l 97 301 l 49 301 l 24 229 l 103 229 l 124 67 209 -19 350 -19 c 435 -19 501 25 509 32 c 509 131 l 492 105 417 60 343 60 c 267 60 204 127 197 229 c 406 229 l 430 301 l 191 301 l 191 372 l 455 372 l 479 444 l 194 444 l 201 531 245 624 348 624 c 433 624 484 583 509 534 c cp 556 0 m } ct_PSBuildGlyph } def /AdobeSerifMM { 500 0 10 -12 484 692 { 347 298 m 171 298 l 170 310 170 322 170 335 c 170 362 l 362 362 l 374 403 l 172 403 l 184 580 244 642 308 642 c 380 642 434 574 457 457 c 481 462 l 474 691 l 449 691 l 433 670 429 657 410 657 c 394 657 360 692 299 692 c 204 692 94 604 73 403 c 22 403 l 10 362 l 70 362 l 69 352 69 341 69 330 c 69 319 69 308 70 298 c 22 298 l 10 257 l 73 257 l 97 57 216 -12 295 -12 c 364 -12 427 25 484 123 c 458 142 l 425 101 384 37 316 37 c 256 37 189 84 173 257 c 335 257 l cp 500 0 m } ct_PSBuildGlyph } def end %%EndFile setglobal Adobe_CoolType_Core begin /$Oblique SetSubstituteStrategy end %%BeginResource: procset Adobe_AGM_Image 1.0 0 %%Version: 1.0 0 %%Copyright: Copyright(C)2000-2006 Adobe Systems, Inc. All Rights Reserved. systemdict/setpacking known { currentpacking true setpacking }if userdict/Adobe_AGM_Image 71 dict dup begin put /Adobe_AGM_Image_Id/Adobe_AGM_Image_1.0_0 def /nd{ null def }bind def /AGMIMG_&image nd /AGMIMG_&colorimage nd /AGMIMG_&imagemask nd /AGMIMG_mbuf()def /AGMIMG_ybuf()def /AGMIMG_kbuf()def /AGMIMG_c 0 def /AGMIMG_m 0 def /AGMIMG_y 0 def /AGMIMG_k 0 def /AGMIMG_tmp nd /AGMIMG_imagestring0 nd /AGMIMG_imagestring1 nd /AGMIMG_imagestring2 nd /AGMIMG_imagestring3 nd /AGMIMG_imagestring4 nd /AGMIMG_imagestring5 nd /AGMIMG_cnt nd /AGMIMG_fsave nd /AGMIMG_colorAry nd /AGMIMG_override nd /AGMIMG_name nd /AGMIMG_maskSource nd /AGMIMG_flushfilters nd /invert_image_samples nd /knockout_image_samples nd /img nd /sepimg nd /devnimg nd /idximg nd /ds { Adobe_AGM_Core begin Adobe_AGM_Image begin /AGMIMG_&image systemdict/image get def /AGMIMG_&imagemask systemdict/imagemask get def /colorimage where{ pop /AGMIMG_&colorimage/colorimage ldf }if end end }def /ps { Adobe_AGM_Image begin /AGMIMG_ccimage_exists{/customcolorimage where { pop /Adobe_AGM_OnHost_Seps where { pop false }{ /Adobe_AGM_InRip_Seps where { pop false }{ true }ifelse }ifelse }{ false }ifelse }bdf level2{ /invert_image_samples { Adobe_AGM_Image/AGMIMG_tmp Decode length ddf /Decode[Decode 1 get Decode 0 get]def }def /knockout_image_samples { Operator/imagemask ne{ /Decode[1 1]def }if }def }{ /invert_image_samples { {1 exch sub}currenttransfer addprocs settransfer }def /knockout_image_samples { {pop 1}currenttransfer addprocs settransfer }def }ifelse /img/imageormask ldf /sepimg/sep_imageormask ldf /devnimg/devn_imageormask ldf /idximg/indexed_imageormask ldf /_ctype 7 def currentdict{ dup xcheck 1 index type dup/arraytype eq exch/packedarraytype eq or and{ bind }if def }forall }def /pt { end }def /dt { }def /AGMIMG_flushfilters { dup type/arraytype ne {1 array astore}if dup 0 get currentfile ne {dup 0 get flushfile}if { dup type/filetype eq { dup status 1 index currentfile ne and {closefile} {pop} ifelse }{pop}ifelse }forall }def /AGMIMG_init_common { currentdict/T known{/ImageType/T ldf currentdict/T undef}if currentdict/W known{/Width/W ldf currentdict/W undef}if currentdict/H known{/Height/H ldf currentdict/H undef}if currentdict/M known{/ImageMatrix/M ldf currentdict/M undef}if currentdict/BC known{/BitsPerComponent/BC ldf currentdict/BC undef}if currentdict/D known{/Decode/D ldf currentdict/D undef}if currentdict/DS known{/DataSource/DS ldf currentdict/DS undef}if currentdict/O known{ /Operator/O load 1 eq{ /imagemask }{ /O load 2 eq{ /image }{ /colorimage }ifelse }ifelse def currentdict/O undef }if currentdict/HSCI known{/HostSepColorImage/HSCI ldf currentdict/HSCI undef}if currentdict/MD known{/MultipleDataSources/MD ldf currentdict/MD undef}if currentdict/I known{/Interpolate/I ldf currentdict/I undef}if currentdict/SI known{/SkipImageProc/SI ldf currentdict/SI undef}if /DataSource load xcheck not{ DataSource type/arraytype eq{ DataSource 0 get type/filetype eq{ /_Filters DataSource def currentdict/MultipleDataSources known not{ /DataSource DataSource dup length 1 sub get def }if }if }if currentdict/MultipleDataSources known not{ /MultipleDataSources DataSource type/arraytype eq{ DataSource length 1 gt } {false}ifelse def }if }if /NComponents Decode length 2 div def currentdict/SkipImageProc known not{/SkipImageProc{false}def}if }bdf /imageormask_sys { begin AGMIMG_init_common save mark level2{ currentdict Operator/imagemask eq{ AGMIMG_&imagemask }{ use_mask{ process_mask AGMIMG_&image }{ AGMIMG_&image }ifelse }ifelse }{ Width Height Operator/imagemask eq{ Decode 0 get 1 eq Decode 1 get 0 eq and ImageMatrix/DataSource load AGMIMG_&imagemask }{ BitsPerComponent ImageMatrix/DataSource load AGMIMG_&image }ifelse }ifelse currentdict/_Filters known{_Filters AGMIMG_flushfilters}if cleartomark restore end }def /overprint_plate { currentoverprint{ 0 get dup type/nametype eq{ dup/DeviceGray eq{ pop AGMCORE_black_plate not }{ /DeviceCMYK eq{ AGMCORE_is_cmyk_sep not }if }ifelse }{ false exch { AGMOHS_sepink eq or }forall not }ifelse }{ pop false }ifelse }def /process_mask { level3{ dup begin /ImageType 1 def end 4 dict begin /DataDict exch def /ImageType 3 def /InterleaveType 3 def /MaskDict 9 dict begin /ImageType 1 def /Width DataDict dup/MaskWidth known{/MaskWidth}{/Width}ifelse get def /Height DataDict dup/MaskHeight known{/MaskHeight}{/Height}ifelse get def /ImageMatrix[Width 0 0 Height neg 0 Height]def /NComponents 1 def /BitsPerComponent 1 def /Decode DataDict dup/MaskD known{/MaskD}{[1 0]}ifelse get def /DataSource Adobe_AGM_Core/AGMIMG_maskSource get def currentdict end def currentdict end }if }def /use_mask { dup/Mask known {dup/Mask get}{false}ifelse }def /imageormask { begin AGMIMG_init_common SkipImageProc{ currentdict consumeimagedata } { save mark level2 AGMCORE_host_sep not and{ currentdict Operator/imagemask eq DeviceN_PS2 not and{ imagemask }{ AGMCORE_in_rip_sep currentoverprint and currentcolorspace 0 get/DeviceGray eq and{ [/Separation/Black/DeviceGray{}]setcolorspace /Decode[Decode 1 get Decode 0 get]def }if use_mask{ process_mask image }{ DeviceN_NoneName DeviceN_PS2 Indexed_DeviceN level3 not and or or AGMCORE_in_rip_sep and { Names convert_to_process not{ 2 dict begin /imageDict xdf /names_index 0 def gsave imageDict write_image_file{ Names{ dup(None)ne{ [/Separation 3 -1 roll/DeviceGray{1 exch sub}]setcolorspace Operator imageDict read_image_file names_index 0 eq{true setoverprint}if /names_index names_index 1 add def }{ pop }ifelse }forall close_image_file }if grestore end }{ Operator/imagemask eq{ imagemask }{ image }ifelse }ifelse }{ Operator/imagemask eq{ imagemask }{ image }ifelse }ifelse }ifelse }ifelse }{ Width Height Operator/imagemask eq{ Decode 0 get 1 eq Decode 1 get 0 eq and ImageMatrix/DataSource load /Adobe_AGM_OnHost_Seps where{ pop imagemask }{ currentgray 1 ne{ currentdict imageormask_sys }{ currentoverprint not{ 1 AGMCORE_&setgray currentdict imageormask_sys }{ currentdict ignoreimagedata }ifelse }ifelse }ifelse }{ BitsPerComponent ImageMatrix MultipleDataSources{ 0 1 NComponents 1 sub{ DataSource exch get }for }{ /DataSource load }ifelse Operator/colorimage eq{ AGMCORE_host_sep{ MultipleDataSources level2 or NComponents 4 eq and{ AGMCORE_is_cmyk_sep{ MultipleDataSources{ /DataSource DataSource 0 get xcheck { [ DataSource 0 get/exec cvx DataSource 1 get/exec cvx DataSource 2 get/exec cvx DataSource 3 get/exec cvx /AGMCORE_get_ink_data cvx ]cvx }{ DataSource aload pop AGMCORE_get_ink_data }ifelse def }{ /DataSource Width BitsPerComponent mul 7 add 8 idiv Height mul 4 mul /DataSource load filter_cmyk 0()/SubFileDecode filter def }ifelse /Decode[Decode 0 get Decode 1 get]def /MultipleDataSources false def /NComponents 1 def /Operator/image def invert_image_samples 1 AGMCORE_&setgray currentdict imageormask_sys }{ currentoverprint not Operator/imagemask eq and{ 1 AGMCORE_&setgray currentdict imageormask_sys }{ currentdict ignoreimagedata }ifelse }ifelse }{ MultipleDataSources NComponents AGMIMG_&colorimage }ifelse }{ true NComponents colorimage }ifelse }{ Operator/image eq{ AGMCORE_host_sep{ /DoImage true def currentdict/HostSepColorImage known{HostSepColorImage not}{false}ifelse { AGMCORE_black_plate not Operator/imagemask ne and{ /DoImage false def currentdict ignoreimagedata }if }if 1 AGMCORE_&setgray DoImage {currentdict imageormask_sys}if }{ use_mask{ process_mask image }{ image }ifelse }ifelse }{ Operator/knockout eq{ pop pop pop pop pop currentcolorspace overprint_plate not{ knockout_unitsq }if }if }ifelse }ifelse }ifelse }ifelse cleartomark restore }ifelse currentdict/_Filters known{_Filters AGMIMG_flushfilters}if end }def /sep_imageormask { /sep_colorspace_dict AGMCORE_gget begin CSA map_csa begin AGMIMG_init_common SkipImageProc{ currentdict consumeimagedata }{ save mark AGMCORE_avoid_L2_sep_space{ /Decode[Decode 0 get 255 mul Decode 1 get 255 mul]def }if AGMIMG_ccimage_exists MappedCSA 0 get/DeviceCMYK eq and currentdict/Components known and Name()ne and Name(All)ne and Operator/image eq and AGMCORE_producing_seps not and level2 not and { Width Height BitsPerComponent ImageMatrix [ /DataSource load/exec cvx { 0 1 2 index length 1 sub{ 1 index exch 2 copy get 255 xor put }for }/exec cvx ]cvx bind MappedCSA 0 get/DeviceCMYK eq{ Components aload pop }{ 0 0 0 Components aload pop 1 exch sub }ifelse Name findcmykcustomcolor customcolorimage }{ AGMCORE_producing_seps not{ level2{ //Adobe_AGM_Core/AGMCORE_pattern_paint_type get 2 ne AGMCORE_avoid_L2_sep_space not and currentcolorspace 0 get/Separation ne and{ [/Separation Name MappedCSA sep_proc_name exch dup 0 get 15 string cvs(/Device)anchorsearch{pop pop 0 get}{pop}ifelse exch load]setcolorspace_opt /sep_tint AGMCORE_gget setcolor }if currentdict imageormask }{ currentdict Operator/imagemask eq{ imageormask }{ sep_imageormask_lev1 }ifelse }ifelse }{ AGMCORE_host_sep{ Operator/knockout eq{ currentdict/ImageMatrix get concat knockout_unitsq }{ currentgray 1 ne{ AGMCORE_is_cmyk_sep Name(All)ne and{ level2{ Name AGMCORE_IsSeparationAProcessColor { Operator/imagemask eq{ //Adobe_AGM_Core/AGMCORE_pattern_paint_type get 2 ne{ /sep_tint AGMCORE_gget 1 exch sub AGMCORE_&setcolor }if }{ invert_image_samples }ifelse }{ //Adobe_AGM_Core/AGMCORE_pattern_paint_type get 2 ne{ [/Separation Name[/DeviceGray] { sep_colorspace_proc AGMCORE_get_ink_data 1 exch sub }bind ]AGMCORE_&setcolorspace /sep_tint AGMCORE_gget AGMCORE_&setcolor }if }ifelse currentdict imageormask_sys }{ currentdict Operator/imagemask eq{ imageormask_sys }{ sep_image_lev1_sep }ifelse }ifelse }{ Operator/imagemask ne{ invert_image_samples }if currentdict imageormask_sys }ifelse }{ currentoverprint not Name(All)eq or Operator/imagemask eq and{ currentdict imageormask_sys }{ currentoverprint not { gsave knockout_unitsq grestore }if currentdict consumeimagedata }ifelse }ifelse }ifelse }{ //Adobe_AGM_Core/AGMCORE_pattern_paint_type get 2 ne{ currentcolorspace 0 get/Separation ne{ [/Separation Name MappedCSA sep_proc_name exch 0 get exch load]setcolorspace_opt /sep_tint AGMCORE_gget setcolor }if }if currentoverprint MappedCSA 0 get/DeviceCMYK eq and Name AGMCORE_IsSeparationAProcessColor not and //Adobe_AGM_Core/AGMCORE_pattern_paint_type get 2 ne{Name inRip_spot_has_ink not and}{false}ifelse Name(All)ne and{ imageormask_l2_overprint }{ currentdict imageormask }ifelse }ifelse }ifelse }ifelse cleartomark restore }ifelse currentdict/_Filters known{_Filters AGMIMG_flushfilters}if end end }def /colorSpaceElemCnt { mark currentcolor counttomark dup 2 add 1 roll cleartomark }bdf /devn_sep_datasource { 1 dict begin /dataSource xdf [ 0 1 dataSource length 1 sub{ dup currentdict/dataSource get/exch cvx/get cvx/exec cvx /exch cvx names_index/ne cvx[/pop cvx]cvx/if cvx }for ]cvx bind end }bdf /devn_alt_datasource { 11 dict begin /convProc xdf /origcolorSpaceElemCnt xdf /origMultipleDataSources xdf /origBitsPerComponent xdf /origDecode xdf /origDataSource xdf /dsCnt origMultipleDataSources{origDataSource length}{1}ifelse def /DataSource origMultipleDataSources { [ BitsPerComponent 8 idiv origDecode length 2 idiv mul string 0 1 origDecode length 2 idiv 1 sub { dup 7 mul 1 add index exch dup BitsPerComponent 8 idiv mul exch origDataSource exch get 0()/SubFileDecode filter BitsPerComponent 8 idiv string/readstring cvx/pop cvx/putinterval cvx }for ]bind cvx }{origDataSource}ifelse 0()/SubFileDecode filter def [ origcolorSpaceElemCnt string 0 2 origDecode length 2 sub { dup origDecode exch get dup 3 -1 roll 1 add origDecode exch get exch sub 2 BitsPerComponent exp 1 sub div 1 BitsPerComponent 8 idiv{DataSource/read cvx/not cvx{0}/if cvx/mul cvx}repeat/mul cvx/add cvx }for /convProc load/exec cvx origcolorSpaceElemCnt 1 sub -1 0 { /dup cvx 2/add cvx/index cvx 3 1/roll cvx/exch cvx 255/mul cvx/cvi cvx/put cvx }for ]bind cvx 0()/SubFileDecode filter end }bdf /devn_imageormask { /devicen_colorspace_dict AGMCORE_gget begin CSA map_csa 2 dict begin dup /srcDataStrs[3 -1 roll begin AGMIMG_init_common currentdict/MultipleDataSources known{MultipleDataSources{DataSource length}{1}ifelse}{1}ifelse { Width Decode length 2 div mul cvi { dup 65535 gt{1 add 2 div cvi}{exit}ifelse }loop string }repeat end]def /dstDataStr srcDataStrs 0 get length string def begin AGMIMG_init_common SkipImageProc{ currentdict consumeimagedata }{ save mark AGMCORE_producing_seps not{ level3 not{ Operator/imagemask ne{ /DataSource[[ DataSource Decode BitsPerComponent currentdict/MultipleDataSources known{MultipleDataSources}{false}ifelse colorSpaceElemCnt/devicen_colorspace_dict AGMCORE_gget/TintTransform get devn_alt_datasource 1/string cvx/readstring cvx/pop cvx]cvx colorSpaceElemCnt 1 sub{dup}repeat]def /MultipleDataSources true def /Decode colorSpaceElemCnt[exch{0 1}repeat]def }if }if currentdict imageormask }{ AGMCORE_host_sep{ Names convert_to_process{ CSA get_csa_by_name 0 get/DeviceCMYK eq{ /DataSource Width BitsPerComponent mul 7 add 8 idiv Height mul 4 mul DataSource Decode BitsPerComponent currentdict/MultipleDataSources known{MultipleDataSources}{false}ifelse 4/devicen_colorspace_dict AGMCORE_gget/TintTransform get devn_alt_datasource filter_cmyk 0()/SubFileDecode filter def /MultipleDataSources false def /Decode[1 0]def /DeviceGray setcolorspace currentdict imageormask_sys }{ AGMCORE_report_unsupported_color_space AGMCORE_black_plate{ /DataSource DataSource Decode BitsPerComponent currentdict/MultipleDataSources known{MultipleDataSources}{false}ifelse CSA get_csa_by_name 0 get/DeviceRGB eq{3}{1}ifelse/devicen_colorspace_dict AGMCORE_gget/TintTransform get devn_alt_datasource /MultipleDataSources false def /Decode colorSpaceElemCnt[exch{0 1}repeat]def currentdict imageormask_sys }{ gsave knockout_unitsq grestore currentdict consumeimagedata }ifelse }ifelse } { /devicen_colorspace_dict AGMCORE_gget/names_index known{ Operator/imagemask ne{ MultipleDataSources{ /DataSource[DataSource devn_sep_datasource/exec cvx]cvx def /MultipleDataSources false def }{ /DataSource/DataSource load dstDataStr srcDataStrs 0 get filter_devn def }ifelse invert_image_samples }if currentdict imageormask_sys }{ currentoverprint not Operator/imagemask eq and{ currentdict imageormask_sys }{ currentoverprint not { gsave knockout_unitsq grestore }if currentdict consumeimagedata }ifelse }ifelse }ifelse }{ currentdict imageormask }ifelse }ifelse cleartomark restore }ifelse currentdict/_Filters known{_Filters AGMIMG_flushfilters}if end end end }def /imageormask_l2_overprint { currentdict currentcmykcolor add add add 0 eq{ currentdict consumeimagedata }{ level3{ currentcmykcolor /AGMIMG_k xdf /AGMIMG_y xdf /AGMIMG_m xdf /AGMIMG_c xdf Operator/imagemask eq{ [/DeviceN[ AGMIMG_c 0 ne{/Cyan}if AGMIMG_m 0 ne{/Magenta}if AGMIMG_y 0 ne{/Yellow}if AGMIMG_k 0 ne{/Black}if ]/DeviceCMYK{}]setcolorspace AGMIMG_c 0 ne{AGMIMG_c}if AGMIMG_m 0 ne{AGMIMG_m}if AGMIMG_y 0 ne{AGMIMG_y}if AGMIMG_k 0 ne{AGMIMG_k}if setcolor }{ /Decode[Decode 0 get 255 mul Decode 1 get 255 mul]def [/Indexed [ /DeviceN[ AGMIMG_c 0 ne{/Cyan}if AGMIMG_m 0 ne{/Magenta}if AGMIMG_y 0 ne{/Yellow}if AGMIMG_k 0 ne{/Black}if ] /DeviceCMYK{ AGMIMG_k 0 eq{0}if AGMIMG_y 0 eq{0 exch}if AGMIMG_m 0 eq{0 3 1 roll}if AGMIMG_c 0 eq{0 4 1 roll}if } ] 255 { 255 div mark exch dup dup dup AGMIMG_k 0 ne{ /sep_tint AGMCORE_gget mul MappedCSA sep_proc_name exch pop load exec 4 1 roll pop pop pop counttomark 1 roll }{ pop }ifelse AGMIMG_y 0 ne{ /sep_tint AGMCORE_gget mul MappedCSA sep_proc_name exch pop load exec 4 2 roll pop pop pop counttomark 1 roll }{ pop }ifelse AGMIMG_m 0 ne{ /sep_tint AGMCORE_gget mul MappedCSA sep_proc_name exch pop load exec 4 3 roll pop pop pop counttomark 1 roll }{ pop }ifelse AGMIMG_c 0 ne{ /sep_tint AGMCORE_gget mul MappedCSA sep_proc_name exch pop load exec pop pop pop counttomark 1 roll }{ pop }ifelse counttomark 1 add -1 roll pop } ]setcolorspace }ifelse imageormask_sys }{ write_image_file{ currentcmykcolor 0 ne{ [/Separation/Black/DeviceGray{}]setcolorspace gsave /Black [{1 exch sub/sep_tint AGMCORE_gget mul}/exec cvx MappedCSA sep_proc_name cvx exch pop{4 1 roll pop pop pop 1 exch sub}/exec cvx] cvx modify_halftone_xfer Operator currentdict read_image_file grestore }if 0 ne{ [/Separation/Yellow/DeviceGray{}]setcolorspace gsave /Yellow [{1 exch sub/sep_tint AGMCORE_gget mul}/exec cvx MappedCSA sep_proc_name cvx exch pop{4 2 roll pop pop pop 1 exch sub}/exec cvx] cvx modify_halftone_xfer Operator currentdict read_image_file grestore }if 0 ne{ [/Separation/Magenta/DeviceGray{}]setcolorspace gsave /Magenta [{1 exch sub/sep_tint AGMCORE_gget mul}/exec cvx MappedCSA sep_proc_name cvx exch pop{4 3 roll pop pop pop 1 exch sub}/exec cvx] cvx modify_halftone_xfer Operator currentdict read_image_file grestore }if 0 ne{ [/Separation/Cyan/DeviceGray{}]setcolorspace gsave /Cyan [{1 exch sub/sep_tint AGMCORE_gget mul}/exec cvx MappedCSA sep_proc_name cvx exch pop{pop pop pop 1 exch sub}/exec cvx] cvx modify_halftone_xfer Operator currentdict read_image_file grestore }if close_image_file }{ imageormask }ifelse }ifelse }ifelse }def /indexed_imageormask { begin AGMIMG_init_common save mark currentdict AGMCORE_host_sep{ Operator/knockout eq{ /indexed_colorspace_dict AGMCORE_gget dup/CSA known{ /CSA get get_csa_by_name }{ /Names get }ifelse overprint_plate not{ knockout_unitsq }if }{ Indexed_DeviceN{ /devicen_colorspace_dict AGMCORE_gget dup/names_index known exch/Names get convert_to_process or{ indexed_image_lev2_sep }{ currentoverprint not{ knockout_unitsq }if currentdict consumeimagedata }ifelse }{ AGMCORE_is_cmyk_sep{ Operator/imagemask eq{ imageormask_sys }{ level2{ indexed_image_lev2_sep }{ indexed_image_lev1_sep }ifelse }ifelse }{ currentoverprint not{ knockout_unitsq }if currentdict consumeimagedata }ifelse }ifelse }ifelse }{ level2{ Indexed_DeviceN{ /indexed_colorspace_dict AGMCORE_gget begin }{ /indexed_colorspace_dict AGMCORE_gget dup null ne { begin currentdict/CSDBase known{CSDBase/CSD get_res/MappedCSA get}{CSA}ifelse get_csa_by_name 0 get/DeviceCMYK eq ps_level 3 ge and ps_version 3015.007 lt and AGMCORE_in_rip_sep and{ [/Indexed[/DeviceN[/Cyan/Magenta/Yellow/Black]/DeviceCMYK{}]HiVal Lookup] setcolorspace }if end } {pop}ifelse }ifelse imageormask Indexed_DeviceN{ end }if }{ Operator/imagemask eq{ imageormask }{ indexed_imageormask_lev1 }ifelse }ifelse }ifelse cleartomark restore currentdict/_Filters known{_Filters AGMIMG_flushfilters}if end }def /indexed_image_lev2_sep { /indexed_colorspace_dict AGMCORE_gget begin begin Indexed_DeviceN not{ currentcolorspace dup 1/DeviceGray put dup 3 currentcolorspace 2 get 1 add string 0 1 2 3 AGMCORE_get_ink_data 4 currentcolorspace 3 get length 1 sub { dup 4 idiv exch currentcolorspace 3 get exch get 255 exch sub 2 index 3 1 roll put }for put setcolorspace }if currentdict Operator/imagemask eq{ AGMIMG_&imagemask }{ use_mask{ process_mask AGMIMG_&image }{ AGMIMG_&image }ifelse }ifelse end end }def /OPIimage { dup type/dicttype ne{ 10 dict begin /DataSource xdf /ImageMatrix xdf /BitsPerComponent xdf /Height xdf /Width xdf /ImageType 1 def /Decode[0 1 def] currentdict end }if dup begin /NComponents 1 cdndf /MultipleDataSources false cdndf /SkipImageProc{false}cdndf /Decode[ 0 currentcolorspace 0 get/Indexed eq{ 2 BitsPerComponent exp 1 sub }{ 1 }ifelse ]cdndf /Operator/image cdndf end /sep_colorspace_dict AGMCORE_gget null eq{ imageormask }{ gsave dup begin invert_image_samples end sep_imageormask grestore }ifelse }def /cachemask_level2 { 3 dict begin /LZWEncode filter/WriteFilter xdf /readBuffer 256 string def /ReadFilter currentfile 0(%EndMask)/SubFileDecode filter /ASCII85Decode filter /RunLengthDecode filter def { ReadFilter readBuffer readstring exch WriteFilter exch writestring not{exit}if }loop WriteFilter closefile end }def /spot_alias { /mapto_sep_imageormask { dup type/dicttype ne{ 12 dict begin /ImageType 1 def /DataSource xdf /ImageMatrix xdf /BitsPerComponent xdf /Height xdf /Width xdf /MultipleDataSources false def }{ begin }ifelse /Decode[/customcolor_tint AGMCORE_gget 0]def /Operator/image def /SkipImageProc{false}def currentdict end sep_imageormask }bdf /customcolorimage { Adobe_AGM_Image/AGMIMG_colorAry xddf /customcolor_tint AGMCORE_gget << /Name AGMIMG_colorAry 4 get /CSA[/DeviceCMYK] /TintMethod/Subtractive /TintProc null /MappedCSA null /NComponents 4 /Components[AGMIMG_colorAry aload pop pop] >> setsepcolorspace mapto_sep_imageormask }ndf Adobe_AGM_Image/AGMIMG_&customcolorimage/customcolorimage load put /customcolorimage { Adobe_AGM_Image/AGMIMG_override false put current_spot_alias{dup 4 get map_alias}{false}ifelse { false set_spot_alias /customcolor_tint AGMCORE_gget exch setsepcolorspace pop mapto_sep_imageormask true set_spot_alias }{ //Adobe_AGM_Image/AGMIMG_&customcolorimage get exec }ifelse }bdf }def /snap_to_device { 6 dict begin matrix currentmatrix dup 0 get 0 eq 1 index 3 get 0 eq and 1 index 1 get 0 eq 2 index 2 get 0 eq and or exch pop { 1 1 dtransform 0 gt exch 0 gt/AGMIMG_xSign? exch def/AGMIMG_ySign? exch def 0 0 transform AGMIMG_ySign?{floor 0.1 sub}{ceiling 0.1 add}ifelse exch AGMIMG_xSign?{floor 0.1 sub}{ceiling 0.1 add}ifelse exch itransform/AGMIMG_llY exch def/AGMIMG_llX exch def 1 1 transform AGMIMG_ySign?{ceiling 0.1 add}{floor 0.1 sub}ifelse exch AGMIMG_xSign?{ceiling 0.1 add}{floor 0.1 sub}ifelse exch itransform/AGMIMG_urY exch def/AGMIMG_urX exch def [AGMIMG_urX AGMIMG_llX sub 0 0 AGMIMG_urY AGMIMG_llY sub AGMIMG_llX AGMIMG_llY]concat }{ }ifelse end }def level2 not{ /colorbuf { 0 1 2 index length 1 sub{ dup 2 index exch get 255 exch sub 2 index 3 1 roll put }for }def /tint_image_to_color { begin Width Height BitsPerComponent ImageMatrix /DataSource load end Adobe_AGM_Image begin /AGMIMG_mbuf 0 string def /AGMIMG_ybuf 0 string def /AGMIMG_kbuf 0 string def { colorbuf dup length AGMIMG_mbuf length ne { dup length dup dup /AGMIMG_mbuf exch string def /AGMIMG_ybuf exch string def /AGMIMG_kbuf exch string def }if dup AGMIMG_mbuf copy AGMIMG_ybuf copy AGMIMG_kbuf copy pop } addprocs {AGMIMG_mbuf}{AGMIMG_ybuf}{AGMIMG_kbuf}true 4 colorimage end }def /sep_imageormask_lev1 { begin MappedCSA 0 get dup/DeviceRGB eq exch/DeviceCMYK eq or has_color not and{ { 255 mul round cvi GrayLookup exch get }currenttransfer addprocs settransfer currentdict imageormask }{ /sep_colorspace_dict AGMCORE_gget/Components known{ MappedCSA 0 get/DeviceCMYK eq{ Components aload pop }{ 0 0 0 Components aload pop 1 exch sub }ifelse Adobe_AGM_Image/AGMIMG_k xddf Adobe_AGM_Image/AGMIMG_y xddf Adobe_AGM_Image/AGMIMG_m xddf Adobe_AGM_Image/AGMIMG_c xddf AGMIMG_y 0.0 eq AGMIMG_m 0.0 eq and AGMIMG_c 0.0 eq and{ {AGMIMG_k mul 1 exch sub}currenttransfer addprocs settransfer currentdict imageormask }{ currentcolortransfer {AGMIMG_k mul 1 exch sub}exch addprocs 4 1 roll {AGMIMG_y mul 1 exch sub}exch addprocs 4 1 roll {AGMIMG_m mul 1 exch sub}exch addprocs 4 1 roll {AGMIMG_c mul 1 exch sub}exch addprocs 4 1 roll setcolortransfer currentdict tint_image_to_color }ifelse }{ MappedCSA 0 get/DeviceGray eq{ {255 mul round cvi ColorLookup exch get 0 get}currenttransfer addprocs settransfer currentdict imageormask }{ MappedCSA 0 get/DeviceCMYK eq{ currentcolortransfer {255 mul round cvi ColorLookup exch get 3 get 1 exch sub}exch addprocs 4 1 roll {255 mul round cvi ColorLookup exch get 2 get 1 exch sub}exch addprocs 4 1 roll {255 mul round cvi ColorLookup exch get 1 get 1 exch sub}exch addprocs 4 1 roll {255 mul round cvi ColorLookup exch get 0 get 1 exch sub}exch addprocs 4 1 roll setcolortransfer currentdict tint_image_to_color }{ currentcolortransfer {pop 1}exch addprocs 4 1 roll {255 mul round cvi ColorLookup exch get 2 get}exch addprocs 4 1 roll {255 mul round cvi ColorLookup exch get 1 get}exch addprocs 4 1 roll {255 mul round cvi ColorLookup exch get 0 get}exch addprocs 4 1 roll setcolortransfer currentdict tint_image_to_color }ifelse }ifelse }ifelse }ifelse end }def /sep_image_lev1_sep { begin /sep_colorspace_dict AGMCORE_gget/Components known{ Components aload pop Adobe_AGM_Image/AGMIMG_k xddf Adobe_AGM_Image/AGMIMG_y xddf Adobe_AGM_Image/AGMIMG_m xddf Adobe_AGM_Image/AGMIMG_c xddf {AGMIMG_c mul 1 exch sub} {AGMIMG_m mul 1 exch sub} {AGMIMG_y mul 1 exch sub} {AGMIMG_k mul 1 exch sub} }{ {255 mul round cvi ColorLookup exch get 0 get 1 exch sub} {255 mul round cvi ColorLookup exch get 1 get 1 exch sub} {255 mul round cvi ColorLookup exch get 2 get 1 exch sub} {255 mul round cvi ColorLookup exch get 3 get 1 exch sub} }ifelse AGMCORE_get_ink_data currenttransfer addprocs settransfer currentdict imageormask_sys end }def /indexed_imageormask_lev1 { /indexed_colorspace_dict AGMCORE_gget begin begin currentdict MappedCSA 0 get dup/DeviceRGB eq exch/DeviceCMYK eq or has_color not and{ {HiVal mul round cvi GrayLookup exch get HiVal div}currenttransfer addprocs settransfer imageormask }{ MappedCSA 0 get/DeviceGray eq{ {HiVal mul round cvi Lookup exch get HiVal div}currenttransfer addprocs settransfer imageormask }{ MappedCSA 0 get/DeviceCMYK eq{ currentcolortransfer {4 mul HiVal mul round cvi 3 add Lookup exch get HiVal div 1 exch sub}exch addprocs 4 1 roll {4 mul HiVal mul round cvi 2 add Lookup exch get HiVal div 1 exch sub}exch addprocs 4 1 roll {4 mul HiVal mul round cvi 1 add Lookup exch get HiVal div 1 exch sub}exch addprocs 4 1 roll {4 mul HiVal mul round cvi Lookup exch get HiVal div 1 exch sub}exch addprocs 4 1 roll setcolortransfer tint_image_to_color }{ currentcolortransfer {pop 1}exch addprocs 4 1 roll {3 mul HiVal mul round cvi 2 add Lookup exch get HiVal div}exch addprocs 4 1 roll {3 mul HiVal mul round cvi 1 add Lookup exch get HiVal div}exch addprocs 4 1 roll {3 mul HiVal mul round cvi Lookup exch get HiVal div}exch addprocs 4 1 roll setcolortransfer tint_image_to_color }ifelse }ifelse }ifelse end end }def /indexed_image_lev1_sep { /indexed_colorspace_dict AGMCORE_gget begin begin {4 mul HiVal mul round cvi Lookup exch get HiVal div 1 exch sub} {4 mul HiVal mul round cvi 1 add Lookup exch get HiVal div 1 exch sub} {4 mul HiVal mul round cvi 2 add Lookup exch get HiVal div 1 exch sub} {4 mul HiVal mul round cvi 3 add Lookup exch get HiVal div 1 exch sub} AGMCORE_get_ink_data currenttransfer addprocs settransfer currentdict imageormask_sys end end }def }if end systemdict/setpacking known {setpacking}if %%EndResource currentdict Adobe_AGM_Utils eq {end} if %%EndProlog %%BeginSetup Adobe_AGM_Utils begin 2 2010 Adobe_AGM_Core/ds gx Adobe_CoolType_Core/ds get exec Adobe_AGM_Image/ds gx currentdict Adobe_AGM_Utils eq {end} if %%EndSetup %%Page: 1 1 %%EndPageComments %%BeginPageSetup %ADOBeginClientInjection: PageSetup Start "AI11EPS" %AI12_RMC_Transparency: Balance=75 RasterRes=300 GradRes=150 Text=0 Stroke=1 Clip=1 OP=0 %ADOEndClientInjection: PageSetup Start "AI11EPS" Adobe_AGM_Utils begin Adobe_AGM_Core/ps gx Adobe_AGM_Utils/capture_cpd gx Adobe_CoolType_Core/ps get exec Adobe_AGM_Image/ps gx %ADOBeginClientInjection: PageSetup End "AI11EPS" /currentdistillerparams where {pop currentdistillerparams /CoreDistVersion get 5000 lt} {true} ifelse { userdict /AI11_PDFMark5 /cleartomark load put userdict /AI11_ReadMetadata_PDFMark5 {flushfile cleartomark } bind put} { userdict /AI11_PDFMark5 /pdfmark load put userdict /AI11_ReadMetadata_PDFMark5 {/PUT pdfmark} bind put } ifelse [/NamespacePush AI11_PDFMark5 [/_objdef {ai_metadata_stream_123} /type /stream /OBJ AI11_PDFMark5 [{ai_metadata_stream_123} currentfile 0 (% &&end XMP packet marker&&) /SubFileDecode filter AI11_ReadMetadata_PDFMark5 application/postscript Libint_Logo3_alt 2013-03-04T16:23:33-05:00 2013-03-04T16:23:33-05:00 2013-03-04T16:23:33-05:00 Adobe Illustrator CS6 (Macintosh) 256 168 JPEG /9j/4AAQSkZJRgABAgEASABIAAD/7QAsUGhvdG9zaG9wIDMuMAA4QklNA+0AAAAAABAASAAAAAEA AQBIAAAAAQAB/+4ADkFkb2JlAGTAAAAAAf/bAIQABgQEBAUEBgUFBgkGBQYJCwgGBggLDAoKCwoK 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41/zlBeX0XlDTbeJmW0ub2lzToxSNmjVj4Vqae3tir5mwqq2trc3dzFa2sTz3M7COGGNSzuzGgVV G5JxV9d/k3+XP+C/LXG7VTrWoES6gwIPCgPpwhh1CAmv+UT2pgVn2KuxV2KuxV2KuxV2KuxV2Kux V2KuxV2KuxV2KuxV2KuxV2KuxV2KuxV2KuxV2KuxV2KuxVK/MvlrRvMmkTaTq8AuLOahK1KsrL9l 0Ybqy/57Yq8of/nFryyZiyazerDyqIysRYL4cqAfTxxVnfkr8qPJnlBvX0y0Mt/TidQuSJZ6EUPE 0VUr34KMVZhirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVd irsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVdirsVf/9k= xmp.iid:0380117407206811822A990614E1E239 xmp.did:0380117407206811822A990614E1E239 uuid:5D20892493BFDB11914A8590D31508C8 proof:pdf uuid:68a02229-165c-a544-9f05-0d8166b25f20 xmp.did:0180117407206811822AC6CFE6A4EF6E uuid:5D20892493BFDB11914A8590D31508C8 proof:pdf saved xmp.iid:0180117407206811822AC6CFE6A4EF6E 2012-11-16T11:34:08-05:00 Adobe Illustrator CS6 (Macintosh) / saved xmp.iid:0380117407206811822A990614E1E239 2013-03-04T16:23:33-05:00 Adobe Illustrator CS6 (Macintosh) / Print False False 1 612.000000 792.000000 Points Skia-Regular Skia Regular TrueType 6.1d3e1 False Skia.ttf STIXIntegralsD-Regular STIXIntegralsD Regular Open Type Version 1.0.0 False STIXIntDReg.otf Black Default Swatch Group 0 White CMYK PROCESS 0.000000 0.000000 0.000000 0.000000 Black CMYK PROCESS 0.000000 0.000000 0.000000 100.000000 CMYK Red CMYK PROCESS 0.000000 100.000000 100.000000 0.000000 CMYK Yellow CMYK PROCESS 0.000000 0.000000 100.000000 0.000000 CMYK Green CMYK PROCESS 100.000000 0.000000 100.000000 0.000000 CMYK Cyan CMYK PROCESS 100.000000 0.000000 0.000000 0.000000 CMYK Blue CMYK PROCESS 100.000000 100.000000 0.000000 0.000000 CMYK Magenta CMYK PROCESS 0.000000 100.000000 0.000000 0.000000 C=15 M=100 Y=90 K=10 CMYK PROCESS 14.999998 100.000000 90.000000 10.000002 C=0 M=90 Y=85 K=0 CMYK PROCESS 0.000000 90.000000 85.000000 0.000000 C=0 M=80 Y=95 K=0 CMYK PROCESS 0.000000 80.000000 95.000000 0.000000 C=0 M=50 Y=100 K=0 CMYK PROCESS 0.000000 50.000000 100.000000 0.000000 C=0 M=35 Y=85 K=0 CMYK PROCESS 0.000000 35.000004 85.000000 0.000000 C=5 M=0 Y=90 K=0 CMYK PROCESS 5.000001 0.000000 90.000000 0.000000 C=20 M=0 Y=100 K=0 CMYK PROCESS 19.999998 0.000000 100.000000 0.000000 C=50 M=0 Y=100 K=0 CMYK PROCESS 50.000000 0.000000 100.000000 0.000000 C=75 M=0 Y=100 K=0 CMYK PROCESS 75.000000 0.000000 100.000000 0.000000 C=85 M=10 Y=100 K=10 CMYK PROCESS 85.000000 10.000002 100.000000 10.000002 C=90 M=30 Y=95 K=30 CMYK PROCESS 90.000000 30.000002 95.000000 30.000002 C=75 M=0 Y=75 K=0 CMYK PROCESS 75.000000 0.000000 75.000000 0.000000 C=80 M=10 Y=45 K=0 CMYK PROCESS 80.000000 10.000002 45.000000 0.000000 C=70 M=15 Y=0 K=0 CMYK PROCESS 70.000000 14.999998 0.000000 0.000000 C=85 M=50 Y=0 K=0 CMYK PROCESS 85.000000 50.000000 0.000000 0.000000 C=100 M=95 Y=5 K=0 CMYK PROCESS 100.000000 95.000000 5.000001 0.000000 C=100 M=100 Y=25 K=25 CMYK PROCESS 100.000000 100.000000 25.000000 25.000000 C=75 M=100 Y=0 K=0 CMYK PROCESS 75.000000 100.000000 0.000000 0.000000 C=50 M=100 Y=0 K=0 CMYK PROCESS 50.000000 100.000000 0.000000 0.000000 C=35 M=100 Y=35 K=10 CMYK PROCESS 35.000004 100.000000 35.000004 10.000002 C=10 M=100 Y=50 K=0 CMYK PROCESS 10.000002 100.000000 50.000000 0.000000 C=0 M=95 Y=20 K=0 CMYK PROCESS 0.000000 95.000000 19.999998 0.000000 C=25 M=25 Y=40 K=0 CMYK PROCESS 25.000000 25.000000 39.999996 0.000000 C=40 M=45 Y=50 K=5 CMYK PROCESS 39.999996 45.000000 50.000000 5.000001 C=50 M=50 Y=60 K=25 CMYK PROCESS 50.000000 50.000000 60.000004 25.000000 C=55 M=60 Y=65 K=40 CMYK PROCESS 55.000000 60.000004 65.000000 39.999996 C=25 M=40 Y=65 K=0 CMYK PROCESS 25.000000 39.999996 65.000000 0.000000 C=30 M=50 Y=75 K=10 CMYK PROCESS 30.000002 50.000000 75.000000 10.000002 C=35 M=60 Y=80 K=25 CMYK PROCESS 35.000004 60.000004 80.000000 25.000000 C=40 M=65 Y=90 K=35 CMYK PROCESS 39.999996 65.000000 90.000000 35.000004 C=40 M=70 Y=100 K=50 CMYK PROCESS 39.999996 70.000000 100.000000 50.000000 C=50 M=70 Y=80 K=70 CMYK PROCESS 50.000000 70.000000 80.000000 70.000000 Grays 1 C=0 M=0 Y=0 K=100 CMYK PROCESS 0.000000 0.000000 0.000000 100.000000 C=0 M=0 Y=0 K=90 CMYK PROCESS 0.000000 0.000000 0.000000 89.999405 C=0 M=0 Y=0 K=80 CMYK PROCESS 0.000000 0.000000 0.000000 79.998795 C=0 M=0 Y=0 K=70 CMYK PROCESS 0.000000 0.000000 0.000000 69.999702 C=0 M=0 Y=0 K=60 CMYK PROCESS 0.000000 0.000000 0.000000 59.999104 C=0 M=0 Y=0 K=50 CMYK PROCESS 0.000000 0.000000 0.000000 50.000000 C=0 M=0 Y=0 K=40 CMYK PROCESS 0.000000 0.000000 0.000000 39.999401 C=0 M=0 Y=0 K=30 CMYK PROCESS 0.000000 0.000000 0.000000 29.998802 C=0 M=0 Y=0 K=20 CMYK PROCESS 0.000000 0.000000 0.000000 19.999701 C=0 M=0 Y=0 K=10 CMYK PROCESS 0.000000 0.000000 0.000000 9.999103 C=0 M=0 Y=0 K=5 CMYK PROCESS 0.000000 0.000000 0.000000 4.998803 Brights 1 C=0 M=100 Y=100 K=0 CMYK PROCESS 0.000000 100.000000 100.000000 0.000000 C=0 M=75 Y=100 K=0 CMYK PROCESS 0.000000 75.000000 100.000000 0.000000 C=0 M=10 Y=95 K=0 CMYK PROCESS 0.000000 10.000002 95.000000 0.000000 C=85 M=10 Y=100 K=0 CMYK PROCESS 85.000000 10.000002 100.000000 0.000000 C=100 M=90 Y=0 K=0 CMYK PROCESS 100.000000 90.000000 0.000000 0.000000 C=60 M=90 Y=0 K=0 CMYK PROCESS 60.000004 90.000000 0.003099 0.003099 Adobe PDF library 10.01 % &&end XMP packet marker&& [{ai_metadata_stream_123} <> /PUT AI11_PDFMark5 [/Document 1 dict begin /Metadata {ai_metadata_stream_123} def currentdict end /BDC AI11_PDFMark5 %ADOEndClientInjection: PageSetup End "AI11EPS" %%EndPageSetup 1 -1 scale 0 -186.973 translate pgsv [1 0 0 1 0 0 ]ct gsave np gsave 0 0 mo 0 186.973 li 286.828 186.973 li 286.828 0 li cp clp false sop /0 [/DeviceCMYK] /CSA add_res 0 0 0 .899994 cmyk %ADOBeginSubsetFont: Skia-Regular Initial %ADOt1write: (1.0.24) %%Copyright: Copyright 2013 Adobe System Incorporated. All rights reserved. 12 dict dup begin /FontType 1 def /FontName /Skia-Regular def /FontInfo 5 dict dup begin /ItalicAngle 0 def /FSType 0 def end def /PaintType 0 def /FontMatrix [0.001 0 0 0.001 0 0] def /Encoding 256 array 0 1 255 {1 index exch /.notdef put} for dup 76 /L put def /FontBBox {-500 -392 1350 926} def end systemdict begin dup /Private 7 dict dup begin /|- {def} def /| {put} def /BlueValues [0 0] def /password 5839 def /MinFeature {16 16} def /OtherSubrs[{}{}{}{systemdict/internaldict known not{pop 3}{1183615869 systemdict/internaldict get exec dup/startlock known{/startlock get exec}{dup /strtlck known{/strtlck get exec}{pop 3}ifelse}ifelse}ifelse}executeonly]def /Subrs 5 array dup 0 <1C60D8A8CC31FE2BF6E07AA3E541E2> | dup 1 <1C60D8A8C9C3D06D9E> | dup 2 <1C60D8A8C9C202D79A> | dup 3 <1C60D8A849> | dup 4 <1C60D8A8CC3674F41144B13B77> | def put dup /CharStrings 2 dict dup begin /.notdef <1C60D8A8C9B60AF04C62FB69925BF7075A27CDCB9895631DC81F17 47741315640CC4A5> |- /L <1C60D8A8C9B780B316353A4F4BC8F1A21E1FF688553C8E3286FD1BD169C4 E1A15E62EFB0EF7C73A1585231790DDBDEC1F9F9633D0B9D385DDFCF7430D24B F7C6BFCF236A22C7606FA503CF59019EF17C6D79E7513AB87476266AA348CD29 B794E994B5B38B4BE2883D1696EA5E347E70FE2D7678635F395F76147D2A20F8 6753> |- end put end dup /FontName get exch definefont pop end %ADOEndSubsetFont /WVHTDI+Skia-Regular /Skia-Regular findfont ct_VMDictPut /WVHTDI+Skia-Regular*1 [76{/.notdef}rp /L 179{/.notdef}rp] WVHTDI+Skia-Regular nf WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 16.8213 113.921 mo (L)sh WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 16.8213 113.921 mo (L) false chp 7 lw 0 lc 0 lj 10 ml [] 0 dsh true sadj @ %ADOBeginSubsetFont: Skia-Regular AddGlyphs %ADOt1write: (1.0.24) %%Copyright: Copyright 2013 Adobe System Incorporated. All rights reserved. systemdict begin WVHTDI+Skia-Regular dup /Private get dup rcheck {begin true}{pop false}ifelse exch /CharStrings get begin systemdict /gcheck known {currentglobal currentdict gcheck setglobal} if /I <1C60D8A8C9B8341D97FFD46B9FB53326AF6681F946BAF5502109E10823F1 BBFDE2843F676D981719D5E8466F053F9696D6E91EB37652E3D7E081D67CBC68 97E529B8B2B315BCD20DC38FF9> |- systemdict /gcheck known {setglobal} if end {end} if end WVHTDI+Skia-Regular /Encoding get dup 73 /I put pop %ADOEndSubsetFont /WVHTDI+Skia-Regular*1 [73{/.notdef}rp /I 2{/.notdef}rp /L 179{/.notdef}rp] WVHTDI+Skia-Regular nf WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 55.6338 113.921 mo (I)sh WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 55.6338 113.921 mo (I) false chp @ %ADOBeginSubsetFont: Skia-Regular AddGlyphs %ADOt1write: (1.0.24) %%Copyright: Copyright 2013 Adobe System Incorporated. All rights reserved. systemdict begin WVHTDI+Skia-Regular dup /Private get dup rcheck {begin true}{pop false}ifelse exch /CharStrings get begin systemdict /gcheck known {currentglobal currentdict gcheck setglobal} if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|- systemdict /gcheck known {setglobal} if end {end} if end WVHTDI+Skia-Regular /Encoding get dup 66 /B put pop %ADOEndSubsetFont /WVHTDI+Skia-Regular*1 [66{/.notdef}rp /B 6{/.notdef}rp /I 2{/.notdef}rp /L 179{/.notdef}rp] WVHTDI+Skia-Regular nf WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 77.958 113.921 mo (B)sh WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 77.958 113.921 mo (B) false chp @ %ADOBeginSubsetFont: Skia-Regular AddGlyphs %ADOt1write: (1.0.24) %%Copyright: Copyright 2013 Adobe System Incorporated. All rights reserved. systemdict begin WVHTDI+Skia-Regular dup /Private get dup rcheck {begin true}{pop false}ifelse exch /CharStrings get begin systemdict /gcheck known {currentglobal currentdict gcheck setglobal} if /space <1C60D8A8C9B8707C25> |- systemdict /gcheck known {setglobal} if end {end} if end WVHTDI+Skia-Regular /Encoding get dup 32 /space put pop %ADOEndSubsetFont /WVHTDI+Skia-Regular*1 [32{/.notdef}rp /space 33{/.notdef}rp /B 6{/.notdef}rp /I 2{/.notdef}rp /L 179{/.notdef}rp] WVHTDI+Skia-Regular nf WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 123.942 113.921 mo ( I)sh WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 123.942 113.921 mo ( I) false chp @ %ADOBeginSubsetFont: Skia-Regular AddGlyphs %ADOt1write: (1.0.24) %%Copyright: Copyright 2013 Adobe System Incorporated. All rights reserved. systemdict begin WVHTDI+Skia-Regular dup /Private get dup rcheck {begin true}{pop false}ifelse exch /CharStrings get begin systemdict /gcheck known {currentglobal currentdict gcheck setglobal} if /N <1C60D8A8C9B6CB904DC6CB9BD7C1C57246ADB0AB5069DB9ECE991E826E79 5B7CF6E77F48FA996FC8752CC60A3887CE74E79A5C0F3569CD79B719F65BDA7B B0CD4D0D79264DEA5F4336342508BF14527B41A3466D22BB1333E20E7465BC69 BF9D28AC5CE2459D8C784FAC02E12ECD1C9CF66A683432B221570435BE6BDEC5 59D065C9B00F02ADE52CE3E5880736D3FB6BCF9E808223> |- /T <1C60D8A8C9B7E1F8EBCB1D335FDEB727CC4090549CC3DECB95CB0968ABFB 26392E76EF4C640499465F58B317911672E8D8A903F7EF5B3B1552E73D4276E1 F3BCEB543621F53B41D99AC6647079B68360B0913BED4E2A9AD70DA14721FF30 BF58F2207334CEC181106766F42CAC7D065E39BCF18254D636624F4D40B409D5 AB7566311C> |- systemdict /gcheck known {setglobal} if end {end} if end WVHTDI+Skia-Regular /Encoding get dup 78 /N put dup 84 /T put pop %ADOEndSubsetFont /WVHTDI+Skia-Regular*1 [32{/.notdef}rp /space 33{/.notdef}rp /B 6{/.notdef}rp /I 2{/.notdef}rp /L /.notdef /N 5{/.notdef}rp /T 171{/.notdef}rp] WVHTDI+Skia-Regular nf WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 182.267 113.921 mo (NT) [56.8828 0 ]xsh WVHTDI+Skia-Regular*1 [72 0 0 -72 0 0 ]msf 182.267 113.921 mo (NT) false chp @ %ADOBeginSubsetFont: STIXIntegralsD-Regular Initial %ADOt1write: (1.0.24) %%Copyright: Copyright 2013 Adobe System Incorporated. All rights reserved. 13 dict dup begin /FontType 1 def /FontName /STIXIntegralsD-Regular def /FontInfo 7 dict dup begin /Notice (Generated by DTL DataMaster) def /Weight (Regular) def /ItalicAngle 0 def /FSType 0 def end def /PaintType 0 def /FontMatrix [0.001 0 0 0.001 0 0] def /Encoding 256 array 0 1 255 {1 index exch /.notdef put} for dup 186 /uni222B put def /UniqueID 4449919 def /FontBBox {24 -451 1965 2182} def end systemdict begin dup /Private 11 dict dup begin /|- {def} def /| {put} def /BlueValues [-250 -250 1100 1100] def /StdHW [39] def /StdVW [86] def /StemSnapH [39 51 68 71 81 133] def /StemSnapV [51 68 81 86] def /password 5839 def /MinFeature {16 16} def /OtherSubrs[{}{}{}{systemdict/internaldict known not{pop 3}{1183615869 systemdict/internaldict get exec dup/startlock known{/startlock get exec}{dup /strtlck known{/strtlck get exec}{pop 3}ifelse}ifelse}ifelse}executeonly]def /Subrs 5 array dup 0 <1C60D8A8CC31FE2BF6E07AA3E541E2> | dup 1 <1C60D8A8C9C3D06D9E> | dup 2 <1C60D8A8C9C202D79A> | dup 3 <1C60D8A849> | dup 4 <1C60D8A8CC3674F41144B13B77> | def put dup /CharStrings 2 dict dup begin /uni222B <1C60D8A8C9B7F2A7FFF165E2BF128619B03BD2FBF4FF92DECDBAE4 0DFEB95D568F360AC240C0B7DB1A1F4E0BCAAD206A7F575C2722F6516CBA5185 E42A894A6F1D8FFC4F45AB061665AE61F2E59C76F517809C890FABC6D3B2C338 943B0902C9F2F67ADFE0A393C3014612F955B7A6C6D138715834B108EEB87EA3 7B204034985D8D> |- /.notdef <1C60D8A8C9B8707C25> |- end put end dup /FontName get exch definefont pop end %ADOEndSubsetFont /WVHTDJ+STIXIntegralsD-Regular /STIXIntegralsD-Regular findfont ct_VMDictPut /WVHTDJ+STIXIntegralsD-Regular*1 [186{/.notdef}rp /uni222B 69{/.notdef}rp] WVHTDJ+STIXIntegralsD-Regular nf WVHTDJ+STIXIntegralsD-Regular*1 [72 0 0 -72 0 0 ]msf 103.338 151 mo (\272)sh WVHTDJ+STIXIntegralsD-Regular*1 [72 0 0 -72 0 0 ]msf 103.338 151 mo (\272) false chp @ %ADOBeginClientInjection: EndPageContent "AI11EPS" userdict /annotatepage 2 copy known {get exec}{pop pop} ifelse %ADOEndClientInjection: EndPageContent "AI11EPS" grestore grestore pgrs %%PageTrailer %ADOBeginClientInjection: PageTrailer Start "AI11EPS" [/EMC AI11_PDFMark5 [/NamespacePop AI11_PDFMark5 %ADOEndClientInjection: PageTrailer Start "AI11EPS" [ [/CSA [/0 ]] ] del_res /WVHTDJ+STIXIntegralsD-Regular*1 uf /WVHTDJ+STIXIntegralsD-Regular uf /STIXIntegralsD-Regular uf /WVHTDI+Skia-Regular*1 uf /WVHTDI+Skia-Regular uf /Skia-Regular uf Adobe_AGM_Image/pt gx Adobe_CoolType_Core/pt get exec Adobe_AGM_Core/pt gx currentdict Adobe_AGM_Utils eq {end} if %%Trailer Adobe_AGM_Image/dt get exec Adobe_CoolType_Core/dt get exec Adobe_AGM_Core/dt get exec %%EOF %AI9_PrintingDataEnd userdict /AI9_read_buffer 256 string put userdict begin /ai9_skip_data { mark { currentfile AI9_read_buffer { readline } stopped { } { not { exit } if (%AI9_PrivateDataEnd) eq { exit } if } ifelse } loop cleartomark } def end userdict /ai9_skip_data get exec %AI9_PrivateDataBegin %!PS-Adobe-3.0 EPSF-3.0 %%Creator: Adobe Illustrator(R) 16.0 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\ do \ (cd $${dir} && $(MAKE) $(JOBS)) || exit 1; \ done ifndef DODEPEND DODEPENDOPT = "DODEPEND=no" endif install:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install) || exit 1; \ done install_target:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_target) || exit 1; \ done install-pdf:: pdf (cd progman && make install-pdf) || exit 1 install-ps:: ps (cd progman && make install-ps) || exit 1 install-dvi:: dvi (cd progman && make install-dvi) || exit 1 install-html:: html for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install-html) || exit 1; \ done pdf:: (cd progman && make pdf) || exit 1 ps:: (cd progman && make ps) || exit 1 dvi:: (cd progman && make dvi) || exit 1 html:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) html) || exit 1; \ done clean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) clean) || exit 1; \ done distclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) distclean) || exit 1; \ done -rm -f MakeRules MakeVars targetclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) targetclean) || exit 1; \ done realclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) realclean) || exit 1; \ done libint-2.3.0-beta.3/doc/classdoc/000077500000000000000000000000001303576675600164315ustar00rootroot00000000000000libint-2.3.0-beta.3/doc/classdoc/Makefile000066400000000000000000000013161303576675600200720ustar00rootroot00000000000000TOPDIR=../.. ifndef SRCDIR SRCDIR=$(shell pwd) endif TOPOBJDIR = $(shell ls -d `pwd`/$(TOPDIR)) -include $(TOPDIR)/doc/MakeVars -include $(TOPDIR)/doc/MakeRules include $(SRCDIR)/$(TOPDIR)/lib/MakeSuffixRules ifdef DOXYGEN TARGET = html/index.html default:: $(TARGET) $(TARGET): doxygen.cfg $(DOXYGEN) $^ install_target:: $(TARGET) $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(docdir)/html $(LTINST) $(INSTALL) $(INSTALLDOCOPT) html/* $(DESTDIR)$(docdir)/html install-html:: html install_target html:: $(TARGET) else TARGET= default:: install-html:: html html:: endif pdf:: ps:: dvi:: install-pdf:: pdf install-ps:: ps install-dvi:: dvi clean:: -rm -rf html distclean:: clean -rm -rf doxygen.cfg libint-2.3.0-beta.3/doc/classdoc/doxygen.cfg.in000066400000000000000000001355131303576675600212040ustar00rootroot00000000000000# Doxyfile 1.3.9.1 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = LIBINT # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = @LIBINT_VERSION@ # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = ./ # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of source # files, where putting all generated files in the same directory would otherwise # cause performance problems for the file system. CREATE_SUBDIRS = NO # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, # Dutch, Finnish, French, German, Greek, Hungarian, Italian, Japanese, # Japanese-en (Japanese with English messages), Korean, Korean-en, Norwegian, # Polish, Portuguese, Romanian, Russian, Serbian, Slovak, Slovene, Spanish, # Swedish, and Ukrainian. OUTPUT_LANGUAGE = English # This tag can be used to specify the encoding used in the generated output. # The encoding is not always determined by the language that is chosen, # but also whether or not the output is meant for Windows or non-Windows users. # In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES # forces the Windows encoding (this is the default for the Windows binary), # whereas setting the tag to NO uses a Unix-style encoding (the default for # all platforms other than Windows). USE_WINDOWS_ENCODING = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is used # as the annotated text. Otherwise, the brief description is used as-is. If left # blank, the following values are used ("$name" is automatically replaced with the # name of the entity): "The $name class" "The $name widget" "The $name file" # "is" "provides" "specifies" "contains" "represents" "a" "an" "the" ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all inherited # members of a class in the documentation of that class as if those members were # ordinary class members. Constructors, destructors and assignment operators of # the base classes will not be shown. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = @top_srcdir@ # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explicit @brief command for a brief description. JAVADOC_AUTOBRIEF = YES # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the DETAILS_AT_TOP tag is set to YES then Doxygen # will output the detailed description near the top, like JavaDoc. # If set to NO, the detailed description appears after the member # documentation. DETAILS_AT_TOP = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources # only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java sources # only. Doxygen will then generate output that is more tailored for Java. # For instance, namespaces will be presented as packages, qualified scopes # will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = NO # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = NO # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = YES # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = YES # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically # by member name. If set to NO (the default) the members will appear in # declaration order. SORT_BRIEF_DOCS = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be # sorted by fully-qualified names, including namespaces. If set to # NO (the default), the class list will be sorted only by class name, # not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the # alphabetical list. SORT_BY_SCOPE_NAME = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or # disable (NO) the deprecated list. This list is created by putting # \deprecated commands in the documentation. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consists of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES # If the sources in your project are distributed over multiple directories # then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy # in the documentation. SHOW_DIRECTORIES = YES #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = NO # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = NO # If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some # parameters in a documented function, or documenting parameters that # don't exist or using markup commands wrongly. WARN_IF_DOC_ERROR = YES # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. WARN_FORMAT = "$file:$line: $text" # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = @top_srcdir@/src/bin/libint \ @top_srcdir@/src/lib/libint \ @top_srcdir@/include \ @top_srcdir@/doc # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank the following patterns are tested: # *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx *.hpp # *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm FILE_PATTERNS = *.h \ *.dox \ *.cc # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = YES # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = @top_srcdir@/src/bin/libint/build_libint.cc # The EXCLUDE_SYMLINKS tag can be used select whether or not files or directories # that are symbolic links (a Unix filesystem feature) are excluded from the input. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude # commands irrespective of the value of the RECURSIVE tag. # Possible values are YES and NO. If left blank NO is used. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. If FILTER_PATTERNS is specified, this tag will be # ignored. INPUT_FILTER = # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. Doxygen will compare the file name with each pattern and apply the # filter if there is a match. The filters are a list of the form: # pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further # info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER # is applied to all files. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse (i.e. when SOURCE_BROWSER is set to YES). FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. # Note: To get rid of all source code in the generated output, make sure also # VERBATIM_HEADERS is set to NO. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES (the default) # then for each documented function all documented # functions referencing it will be listed. REFERENCED_BY_RELATION = YES # If the REFERENCES_RELATION tag is set to YES (the default) # then for each documented function all documented entities # called/used by that function will be listed. REFERENCES_RELATION = YES # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html # The HTML_FILE_EXTENSION tag can be used to specify the file extension for # each generated HTML page (for example: .htm,.php,.asp). If it is left blank # doxygen will generate files with .html extension. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet. Note that doxygen will try to copy # the style sheet file to the HTML output directory, so don't put your own # stylesheet in the HTML output directory as well, or it will be erased! HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can # be used to specify the file name of the resulting .chm file. You # can add a path in front of the file if the result should not be # written to the html output directory. CHM_FILE = # If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can # be used to specify the location (absolute path including file name) of # the HTML help compiler (hhc.exe). If non-empty doxygen will try to run # the HTML help compiler on the generated index.hhp. HHC_LOCATION = # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the HTML help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, # Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are # probably better off using the HTML help feature. GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = NO # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = latex # The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be # invoked. If left blank `latex' will be used as the default command name. LATEX_CMD_NAME = latex # The MAKEINDEX_CMD_NAME tag can be used to specify the command name to # generate index for LaTeX. If left blank `makeindex' will be used as the # default command name. MAKEINDEX_CMD_NAME = makeindex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = letter # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO # If LATEX_HIDE_INDICES is set to YES then doxygen will not # include the index chapters (such as File Index, Compound Index, etc.) # in the output. LATEX_HIDE_INDICES = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimized for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = rtf # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = man # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = .3 # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # configuration options related to the XML output #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # generate an XML file that captures the structure of # the code including all documentation. GENERATE_XML = NO # The XML_OUTPUT tag is used to specify where the XML pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # and cross-referencing information) to the XML output. Note that # enabling this will significantly increase the size of the XML output. XML_PROGRAMLISTING = YES #--------------------------------------------------------------------------- # configuration options for the AutoGen Definitions output #--------------------------------------------------------------------------- # If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will # generate an AutoGen Definitions (see autogen.sf.net) file # that captures the structure of the code including all # documentation. Note that this feature is still experimental # and incomplete at the moment. GENERATE_AUTOGEN_DEF = NO #--------------------------------------------------------------------------- # configuration options related to the Perl module output #--------------------------------------------------------------------------- # If the GENERATE_PERLMOD tag is set to YES Doxygen will # generate a Perl module file that captures the structure of # the code including all documentation. Note that this # feature is still experimental and incomplete at the # moment. GENERATE_PERLMOD = NO # If the PERLMOD_LATEX tag is set to YES Doxygen will generate # the necessary Makefile rules, Perl scripts and LaTeX code to be able # to generate PDF and DVI output from the Perl module output. PERLMOD_LATEX = NO # If the PERLMOD_PRETTY tag is set to YES the Perl module output will be # nicely formatted so it can be parsed by a human reader. This is useful # if you want to understand what is going on. On the other hand, if this # tag is set to NO the size of the Perl module output will be much smaller # and Perl will parse it just the same. PERLMOD_PRETTY = YES # The names of the make variables in the generated doxyrules.make file # are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. # This is useful so different doxyrules.make files included by the same # Makefile don't overwrite each other's variables. PERLMOD_MAKEVAR_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = NO # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_PREDEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. To prevent a macro definition from being # undefined via #undef or recursively expanded use the := operator # instead of the = operator. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone # on a line, have an all uppercase name, and do not end with a semicolon. Such # function macros are typically used for boiler-plate code, and will confuse the # parser if not removed. 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SEARCHENGINE = NO libint-2.3.0-beta.3/doc/progman/000077500000000000000000000000001303576675600163015ustar00rootroot00000000000000libint-2.3.0-beta.3/doc/progman/Makefile000066400000000000000000000034731303576675600177500ustar00rootroot00000000000000TOPDIR=../.. ifndef SRCDIR SRCDIR=$(shell pwd) endif TOPOBJDIR = $(shell ls -d `pwd`/$(TOPDIR)) TARGETNAME = progman TARGET = $(TARGETNAME).$(DOCSUF) -include $(TOPDIR)/doc/MakeVars -include $(TOPDIR)/doc/MakeRules include $(SRCDIR)/$(TOPDIR)/lib/MakeSuffixRules include $(SRCDIR)/$(TOPDIR)/lib/MakeRules pdf:: ps:: dvi:: html:: install-pdf:: pdf install-ps:: ps install-dvi:: dvi install-html:: html ifdef BIBTEX ifdef PDFLATEX pdf:: $(TARGETNAME).pdf install-pdf:: pdf $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(docdir)/pdf $(LTINST) $(INSTALL) $(INSTALLDOCOPT) $(TARGETNAME).pdf $(DESTDIR)$(docdir)/pdf %.pdf:: $(SRCDIR)/%.tex TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< BIBINPUTS=$(BIBINPUTS) $(BIBTEX) $(@:%.pdf=%) TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< endif ifdef PSLATEX ifdef DVIPS ps:: $(TARGETNAME).ps install-ps:: ps $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(docdir)/ps $(LTINST) $(INSTALL) $(INSTALLDOCOPT) $(TARGETNAME).ps $(DESTDIR)$(docdir)/ps %.ps:: $(SRCDIR)/%.tex TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< BIBINPUTS=$(BIBINPUTS) $(BIBTEX) $(@:%.ps=%) TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< TEXINPUTS=$(TEXINPUTS) $(DVIPS) $(@:%.ps=%) endif endif ifdef LATEX dvi:: $(TARGETNAME).dvi install-dvi:: dvi $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(docdir)/dvi $(LTINST) $(INSTALL) $(INSTALLDOCOPT) $(TARGETNAME).dvi $(DESTDIR)$(docdir)/dvi %.dvi:: $(SRCDIR)/%.tex TEXINPUTS=$(TEXINPUTS) $(LATEX) $< BIBINPUTS=$(BIBINPUTS) $(BIBTEX) $(@:%.dvi=%) TEXINPUTS=$(TEXINPUTS) $(LATEX) $< TEXINPUTS=$(TEXINPUTS) $(LATEX) $< TEXINPUTS=$(TEXINPUTS) $(LATEX) $< ifdef LATEX2HTML html:: dvi $(LATEX2HTML) $(TARGETNAME) endif endif endif distclean:: clean -rm -f macros.tex libint-2.3.0-beta.3/doc/progman/lstusecpp.cc000066400000000000000000000124661303576675600206430ustar00rootroot00000000000000#include #include #include #include using namespace std; using namespace libint2; /** This function evaluates ERI over 4 primitive Gaussian shells. See tests/eri/test.cc for an example of how to deal with contracted Gaussians. For simplicity, many details are omitted here, e.g. normalization. */ void compute_eri(unsigned int am1, double alpha1, double A[3], unsigned int am2, double alpha2, double B[3], unsigned int am3, double alpha3, double C[3], unsigned int am4, double alpha4, double D[3] ) { // I will assume that libint2_static_init() has been called elsewhere! //------------------------------------------------------------------------------------- // ------ the code in this section would usually be placed outside this function ------ // to occur once per calculation, not every time this function is called // - allocate ERI evaluator object Libint_eri_t erieval; const unsigned int max_am = max(max(am1,am2),max(am3,am4)); libint2_init_eri(&erieval,max_am,0); #if LIBINT_CONTRACTED_INTS // if have support for contracted integrals, set the contraction length to 1 erieval.contrdepth = 1; #endif // - initialize Boys function evaluator FmEval_Chebyshev7 fmeval(max_am); //------------------------------------------------------------------------------------- // // Compute requisite data -- many of these quantities would be precomputed // for all nonnegligible shell pairs somewhere else // const double gammap = alpha1 + alpha2; const double Px = (alpha1*A[0] + alpha2*B[0])/gammap; const double Py = (alpha1*A[1] + alpha2*B[1])/gammap; const double Pz = (alpha1*A[2] + alpha2*B[2])/gammap; const double PAx = Px - A[0]; const double PAy = Py - A[1]; const double PAz = Pz - A[2]; const double PBx = Px - B[0]; const double PBy = Py - B[1]; const double PBz = Pz - B[2]; const double AB2 = (A[0]-B[0])*(A[0]-B[0]) + (A[1]-B[1])*(A[1]-B[1]) + (A[2]-B[2])*(A[2]-B[2]); erieval.PA_x[0] = PAx; erieval.PA_y[0] = PAy; erieval.PA_z[0] = PAz; erieval.AB_x[0] = A[0] - B[0]; erieval.AB_y[0] = A[1] - B[1]; erieval.AB_z[0] = A[2] - B[2]; erieval.oo2z[0] = 0.5/gammap; const double gammaq = alpha3 + alpha4; const double gammapq = gammap*gammaq/(gammap+gammaq); const double Qx = (alpha3*C[0] + alpha4*D[0])/gammaq; const double Qy = (alpha3*C[1] + alpha4*D[1])/gammaq; const double Qz = (alpha3*C[2] + alpha4*D[2])/gammaq; const double QCx = Qx - C[0]; const double QCy = Qy - C[1]; const double QCz = Qz - C[2]; const double QDx = Qx - D[0]; const double QDy = Qy - D[1]; const double QDz = Qz - D[2]; const double CD2 = (C[0]-D[0])*(C[0]-D[0]) + (C[1]-D[1])*(C[1]-D[1]) + (C[2]-D[2])*(C[2]-D[2]); erieval.QC_x[0] = QCx; erieval.QC_y[0] = QCy; erieval.QC_z[0] = QCz; erieval.CD_x[0] = C[0] - D[0]; erieval.CD_y[0] = C[1] - D[1]; erieval.CD_z[0] = C[2] - D[2]; erieval.oo2e[0] = 0.5/gammaq; const double PQx = Px - Qx; const double PQy = Py - Qy; const double PQz = Pz - Qz; const double PQ2 = PQx*PQx + PQy*PQy + PQz*PQz; const double Wx = (gammap*Px + gammaq*Qx)/(gammap+gammaq); const double Wy = (gammap*Py + gammaq*Qy)/(gammap+gammaq); const double Wz = (gammap*Pz + gammaq*Qz)/(gammap+gammaq); erieval.WP_x[0] = Wx - Px; erieval.WP_y[0] = Wy - Py; erieval.WP_z[0] = Wz - Pz; erieval.WQ_x[0] = Wx - Qx; erieval.WQ_y[0] = Wy - Qy; erieval.WQ_z[0] = Wz - Qz; erieval.oo2ze[0] = 0.5/(gammap+gammaq); erieval.roz[0] = gammapq/gammap; erieval.roe[0] = gammapq/gammaq; double K1 = exp(-alpha1*alpha2*AB2/gammap); double K2 = exp(-alpha3*alpha4*CD2/gammaq); double pfac = 2*pow(M_PI,2.5)*K1*K2/(gammap*gammaq*sqrt(gammap+gammaq)); // // evaluate Boys function F_m for all m in [0,am] // unsigned int am = am1 + am2 + am3 + am4; double* F = new double[am+1]; fmeval.eval(F, PQ2*gammapq, am); // (00|00)^m = pfac * F_m erieval.LIBINT_T_SS_EREP_SS(0)[0] = pfac*F[0]; erieval.LIBINT_T_SS_EREP_SS(1)[0] = pfac*F[1]; erieval.LIBINT_T_SS_EREP_SS(2)[0] = pfac*F[2]; erieval.LIBINT_T_SS_EREP_SS(3)[0] = pfac*F[3]; erieval.LIBINT_T_SS_EREP_SS(4)[0] = pfac*F[4]; // etc. // compute ERIs libint2_build_eri[am1][am2][am3][am4](&erieval); // Print out the integrals const double* eri_shell_set = erieval.targets[0]; const unsigned int n1 = (am1 + 1) * (am1 + 2)/2; const unsigned int n2 = (am2 + 1) * (am2 + 2)/2; const unsigned int n3 = (am3 + 1) * (am3 + 2)/2; const unsigned int n4 = (am4 + 1) * (am4 + 2)/2; for(int a=0; a #define LIBINT2_MAX_VECLEN #define LIBINT2_API_PREFIX /* ERI-specific macros */ #define LIBINT2_SUPPORT_ERI <0 or 1> #define LIBINT2_MAX_AM_eri #define LIBINT2_DERIV_ERI_ORDER \end{lstlisting} \LIBINT\ API also specifies several functions and variables whose decralations are listed in Listing \ref{lst:api}. The first two functions perform static initialization and cleanup of the library. Thus {\tt libint2\_static\_init} must be called before \LIBINT\ is used and {\tt libint2\_static\_cleanup} must be called after \LIBINT\ is no longer needed (only one thread needs to call these functions). The next two functions are used to initialize and cleanup the key data structure ({\em integral evaluator}) involved in the computation of the electron repulsion integrals. To initialize the integral evaluator, {\tt libint2\_init\_eri} should be called with three arguments: 1) the pointer to the evaluator to be initialized (or to the first evaluator of an array of evaluators -- see the notes on handling contracted Gaussians below); 2) the maximum angular momentum of basis functions this object will support ({\tt max\_am} will affect the memory requirements for the computation and therefore should be always set to the actual maximum value needed, not the maximum value supported by the library); 3) optional pointer to the scratch buffer which will be used to hold intermediate results. If the third argument is 0, then the call will dynamically allocate the needed space. If the user code needs to control memory allocation/deallocation, the scratch buffer needs to be allocated prior to the call. {\tt libint2\_need\_memory\_eri} can be used to compute the required size of the scratch buffer in units of {\tt LIBINT2\_REALTYPE}. Lastly, {\tt libint2\_build\_eri} is a 4-dimensional array of pointers to functions that evaluate ERIs, e.g., {\tt libint2\_build\_eri[1][0][2][0](\&erieval)} will compute the $(ps|ds)$ set using evaluator {\tt erieval} ({\tt erieval} must have been initialized with {\tt libint2\_init\_eri}). \begin{lstlisting}[label=lst:api,caption=\LIBINT\ API functions and data. {\tt N = LIBINT2\_MAX\_AM\_ERI + 1}.]{} void libint2_static_init(); void libint2_static_cleanup(); /* ERI-specific API */ void libint2_init_eri(Libint_eri_t* libint, int max_am, LIBINT2_REALTYPE* buf); void libint2_cleanup_eri(Libint_eri_t* libint); size_t libint2_need_memory_eri(int max_am); void (*libint2_build_eri[N][N][N][N])(Libint_eri_t *); \end{lstlisting} \LIBINT\ API described so far is very simple. However, as you may have noticed, there has been no mention of where the basis set data is stored. This is because \LIBINT\ does not maintain the basis set information. As part of \LIBINT 's philosophy to provide the leanest possible code, the user code is in charge of precomputing basis set data and Boys function values and then feeding it to the evaluator object of type {\tt Libint\_eri\_t}. (Note that since currently all integral evaluations in \LIBINT\ use the same evaluator object type, they are all just typedefs to the common type {\tt Libint\_t}, henceforth we will use both interchangeably). \begin{lstlisting}[label=lst:libintt,caption=Definition of the \LIBINT\ integral evaluator type.]{} typedef struct { _aB_s__0__s__1___TwoERep_s__0__s__1___Ab__up_0[VECLEN]; _aB_s__0__s__1___TwoERep_s__0__s__1___Ab__up_1[VECLEN]; _aB_s__0__s__1___TwoERep_s__0__s__1___Ab__up_2[VECLEN]; _aB_s__0__s__1___TwoERep_s__0__s__1___Ab__up_3[VECLEN]; _aB_s__0__s__1___TwoERep_s__0__s__1___Ab__up_4[VECLEN]; /* and so on until 4 * LIBINT2_MAX_AM_ERI */ LIBINT2_REALTYPE WP_x[VECLEN], WP_y[VECLEN], WP_z[VECLEN]; LIBINT2_REALTYPE WQ_x[VECLEN], WQ_y[VECLEN], WQ_z[VECLEN]; LIBINT2_REALTYPE PA_x[VECLEN], PA_y[VECLEN], PA_z[VECLEN]; LIBINT2_REALTYPE QC_x[VECLEN], QC_y[VECLEN], QC_z[VECLEN]; LIBINT2_REALTYPE AB_x[VECLEN], AB_y[VECLEN], AB_z[VECLEN]; LIBINT2_REALTYPE CD_x[VECLEN], CD_y[VECLEN], CD_z[VECLEN]; LIBINT2_REALTYPE oo2z[VECLEN]; LIBINT2_REALTYPE oo2e[VECLEN]; LIBINT2_REALTYPE oo2ze[VECLEN]; LIBINT2_REALTYPE roz[VECLEN]; LIBINT2_REALTYPE roe[VECLEN]; LIBINT2_REALTYPE* stack; /* used internally */ LIBINT2_REALTYPE* vstack; /* used internally */ LIBINT2_REALTYPE* targets[LIBINT2_MAX_NTARGETS_eri]; int veclen; LIBINT2_UINT_LEAST64* nflops; int zero_out_targets; } Libint_eri_t; \end{lstlisting} The definition of {\tt Libint\_eri\_t} is shown in Listing \ref{lst:libintt}. {\tt Libint\_eri\_t} is a C structure, i.e., its members can be manipulated directly. This is done to allow direct manipulation of {\tt Libint\_eri\_t} from Fortran and other languages. Note that only ERI-specific parts of the actual definition {\tt Libint\_eri\_t} are shown in Listing \ref{lst:libintt}. Currently, the same data structure is used for all types of evaluators (i.e. for ERI evaluators and Gaussian geminal type evaluators), i.e. {\tt Libint\_eri\_t} contains also members which are only used for evaluation of Gaussian geminal integrals also. In the future the evaluator types will be generated automatically and will be specific to each type of computation. Let's look in detail at the members of {\tt Libint\_eri\_t} which must be precomputed before calling the relevant {\tt libint2\_build\_eri} function: \begin{itemize} \item {\tt \_aB\_s\_\_0\_\_s\_\_1\_\_\_TwoERep\_s\_\_0\_\_s\_\_1\_\_\_Ab\_\_up\_m} -- values of auxiliary primitive integrals $({\bf 00}|{\bf 00})^{(m)}$ (Eq. \eqref{eq:0000m}) for $0 \leq m \leq \lambda({\bf a}) + \lambda({\bf b}) + \lambda({\bf c}) + \lambda({\bf d}) + C$, where $C = 0$ when computing ERIs, $C=1$ when computing first derivative ERIs, etc. \item {\tt AB\_i}, {\tt CD\_i} -- cartesian components of vectors ${\bf AB} \equiv {\bf A} - {\bf B}$ and ${\bf CD} \equiv {\bf C} - {\bf D}$. \item {\tt PA\_i}, {\tt QC\_i} -- cartesian components of vectors ${\bf PA} \equiv {\bf P} - {\bf A}$ and ${\bf QC} \equiv {\bf Q} - {\bf C}$. \item {\tt WP\_i}, {\tt WQ\_i} -- cartesian components of vectors ${\bf WP} \equiv {\bf W} - {\bf P}$ and ${\bf WQ} \equiv {\bf W} - {\bf Q}$. \item {\tt oo2z} -- $\frac{1}{2\zeta}$ \item {\tt oo2n} -- $\frac{1}{2\eta}$ \item {\tt oo2zn} -- $\frac{1}{2(\zeta+\eta)}$ \item {\tt roz} -- $\frac{\rho}{\zeta}$ \item {\tt ron} -- $\frac{\rho}{\eta}$ \end{itemize} Most of these quantities are simple to evaluate. Evaluation of the Boys function needed to compute the auxiliary integrals $({\bf 00}|{\bf 00})^{(m)}$ can be fairly complicated.\cite{Gill91} \LIBINT\ includes C++ classes that can evaluate Boys and related functions relatively efficiently (see \boysh\ header). An example of how to use \LIBINT\ to compute Boys function is shown in Listing \ref{lst:boys}. \begin{lstlisting}[label=lst:boys,caption=Computation of Boys function using \LIBINT.]{} #include // initialize Boys function engine to support m values up to mmax // not thread-safe, should be constructed by main thread libint2::FmEval_Chebyshev7 fmeval(mmax); // double* Fm initialized somewhere else // on return Fm[m], m=0..M, contains Fm(T) // thread-safe provided each thread uses its own Fm fmeval.eval(Fm, T, M); \end{lstlisting} Note that the evaluator object contains data that is depends on the Gaussian exponents. Hence for a shell set over contracted Gaussian functions data for each combination of primitive Gaussians will be kept in its own evaluator object, resulting in an array of evaluator objects necessary to evaluate contracted integrals. This is best illustrated by an example shown in Listing \ref{lst:contrloops}. This is perhaps the most significant change relative to the version 1 of the library, where the single evaluator object kept the data for all primitive combinations contributing to the given shell set. \begin{lstlisting}[label=lst:contrloops,caption=Initialization and use of \LIBINT\ with contracted basis functions.]{} libint2_static_init(); // static initialization (once per program) std::vector inteval(contrdepth4); // array of contrdepth4 evaluators // contrdepth4 = contrdepth^4, where contrdepth is the max contraction // depth of Gaussians in the basis set // initialize the array of evaluators .. this allocates the scratch array // use libint2_need_memory_eri() to figure out how much memory is needed libint2_init_eri(&inteval[0], // ptr to the first evaluator in the array lmax, // maximum angular momentum 0); // loop over (contracted) Gaussian shells for(int s0=0; s01$ have different normalization factors. Usually the convention is to unit-normalize only the functions which have all quanta along one Cartesian direction, e.g., $d_{xx}, f_{xxx}$, etc. Some programs (e.g., GAMESS) require all functions to be unit-normalized; this can be achieved by scaling the final integrals. \section{Using \LIBINT\ to compute non-Coulomb integrals} As elegantly shown by Ahlrichs,\cite{Ahlrichs:2006} Obara-Saika and related schemes can also be used to compute many two-body integrals with spherically-symmetric kernels $f(r_{12})$. Such integrals appear in, for example, explicitly correlated R12/F12 methods or in range-separated form of Kohn-Sham density functional theory. To compute such integrals, instead of the Coulomb-kernel $({\bf 00}|{\bf 00})^{(m)}$ integrals related to the Boys function by Eq. \ref{eq:0000m_scaled} \LIBINT\ needs to be fed the corresponding kernel-specific $({\bf 00}|{\bf 00})^{(m)}$ integrals related to the the kernel-specific $G_{m}(\rho,T)$ function of Ahlrichs. Explicit expressions for $G_{m}$ for several important kernels are given in Section 5 of Ref. \cite{Ahlrichs:2006}. For example, for the Coulomb kernel $G_{m}(\rho,T)$ are related to the Boys function as (Eq. (39) of Ahrlichs paper): \begin{align} G_{0}(\rho, T) = & \frac{2 \pi}{\rho} F_{m}(T). \end{align} Hence Eq. \eqref{eq:0000m_scaled} changes to \begin{eqnarray} \label{eq:0000m_scaled_Gm} ({\bf 00}|{\bf 00})^{(m)} & = & G_m(\rho, \rho |{\bf PQ}|^2) \sqrt{\frac{\rho^{3}}{\pi^{3}}}S_{12}S_{34} C_1 C_2 C_3 C_4 . \end{eqnarray} where the overlaps $S_{12}$ and $S_{34}$ are defined in Eqs. \eqref{eq:S12} and \eqref{eq:S34}, {\bf not} the overlaps from Ahlrichs' paper. \LIBINT\ supports computation of the $G_{m}$ function for the important case of a contracted Gaussian kernel that appears in explicitly correlated methods: \begin{align} f_{k}(r_{12}) = & r_{12}^{k} \sum_{i=1}^{n} c_{i} \exp(- \alpha_{i} r_{12}^{2}) , \quad k=-1,0,2. \end{align} Example code is shown in Listing \ref{lst:GmGaussian}. \begin{lstlisting}[label=lst:GmGaussian,caption=Computation of the $G_{m}$ function for the contracted Gaussian kernel using \LIBINT.]{} #include // initialize Gaussian Gm function engine to support m values up to mmax // k specifies the exponent of r_{12} in the kernel (0, -1, and 2 supported) libint2::GaussianGmEval gmeval(mmax, 1e-15); // 1e-15 is the desired precision // vector of {exponent,coefficient} pairs = contracted Gaussian kernel std::vector > gauss; // double* Gm initialized somewhere else // on return Gm[m], m=0..M, contains Gm(rho,T) gmeval.eval(Gm, rho, T, M, gauss); \end{lstlisting} \section{Using \LIBINT\ to compute geometrical derivatives of integrals.} \LIBINT\ can also evaluate geometrical derivatives of two-body integrals with respect to basis function positions. One shell set of four-center two-body integrals $({\bf ab}|{\bf cd})$ has total of 12 first-order geometrical derivatives: \begin{eqnarray} & & \frac{\partial ({\bf ab}|{\bf cd})}{\partial A_i}, \frac{\partial ({\bf ab}|{\bf cd})}{\partial B_i}, \frac{\partial ({\bf ab}|{\bf cd})}{\partial C_i}, \frac{\partial ({\bf ab}|{\bf cd})}{\partial D_i} :\quad i \in \{x,y,z\} \nonumber \end{eqnarray} and $12\times12=144$ second-order derivatives, although only $\frac{12 (12+1)}{2}=78$ of those are unique because of permutation symmetry with respect to the order of taking the derivative: \begin{eqnarray} & & \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial A_j}, \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_i \partial B_j}, \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial C_i \partial C_j}, \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial D_i \partial D_j} :\quad i \leq j \in \{x,y,z\} \nonumber \\ & & \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial B_j}, \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial C_j}, \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial D_j}, \nonumber \\ & & \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_i \partial C_j}, \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_i \partial D_j}, \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial C_i \partial D_j} : \quad i,j \in \{x,y,z\} \nonumber \end{eqnarray} The translational invariance of the integral can be used to eliminate derivatives involving one of the centers (as a matter of convention, \LIBINT\ skips the third center, {\bf C}). This allows to eliminate 3 of the 12 first-order derivatives. \begin{eqnarray} \label{eqn:TId1eri} \frac{\partial ({\bf ab}|{\bf cd})}{\partial C_i} & = & - \frac{\partial ({\bf ab}|{\bf cd})}{\partial A_i} - \frac{\partial ({\bf ab}|{\bf cd})}{\partial B_i} - \frac{\partial ({\bf ab}|{\bf cd})}{\partial D_i} \quad i \in \{x,y,z\} \end{eqnarray} and 33 of the 78 second-order derivatives \begin{eqnarray} \label{eqn:TId2eri_AC} \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial C_j} & = & - \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial A_j} - \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial B_j} - \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial D_j} \quad i,j \in \{x,y,z\} \\ \label{eqn:TId2eri_CC} \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial C_i \partial C_j} & = & \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial A_j} + \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial C_j} + \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial D_j} \nonumber \\ & & \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_j \partial B_i} + \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_i \partial C_j} + \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_i \partial D_j} \nonumber \\ & & \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_j \partial D_i} + \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_j \partial D_i} + \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial D_i \partial D_j} \quad i \leq j \in \{x,y,z\} \\ \label{eqn:TId2eri_BC} \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_i \partial C_j} & = & - \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_j \partial B_i} - \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_i \partial B_j} - \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_i \partial D_j} \quad i,j \in \{x,y,z\} \\ \label{eqn:TId2eri_CD} \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial C_i \partial D_j} & = & - \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial A_i \partial D_j} - \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial B_i \partial D_j} - \frac{\partial^2 ({\bf ab}|{\bf cd})}{\partial D_i \partial D_j} \quad i,j \in \{x,y,z\} \\ \end{eqnarray} Here's an easy way to understand how many derivatives are permutationally and translationally invariant: translational invariance allows to omit one center from consideration, hence we are left with 4-1=3 centers and $3\times3 = 9$ first-order geometrical derivatives; for the $k$th-order derivatives the order of differentiation does not matter, hence we are left with $(9+k)!/9!k!$ unique derivatives, i.e. $9 \times 10/2 = 45$ second-order derivatives. To minimize the operation count, \LIBINT\ evaluates a complete set of unique shell-set derivatives at once. On return, {\tt Libint\_t::target[i]} will contain the {\tt i}-th set of derivative integrals. For the first-order derivatives sets $i=0..2$ corresponds to the derivative with respect to $A_{x} .. A_{z}$, respectively, $i=3..5$ --- $B_{x} .. B_{z}$, and $i=6..8$ --- $D_{x} .. D_{z}$; derivatives with respect to coordinates $C_{x}..C_{z}$ can be recovered using Eq. \eqref{eqn:TId1eri}. Similarly, for the second-order derivatives {\tt Libint\_t::target[ij]} will contain {\tt ij}-th set of derivative integrals, where $ij$ is the composite ``upper-triangle'' index: $ij = i\times(19-i)/2 + (j-i), 0\leq i \leq j<9$. For example, {\tt Libint\_t::target[29]} thus contains the $\partial^{2}/\partial B_{x} \partial D_{z}$ derivative set ($ij=29 \to i=3, j=8$). The additional types of ``compute'' functions specific to the geometric derivatives are: \begin{verbatim} extern void (*libint2_build_eri1[5][5][5][5])(Libint_t *); extern void (*libint2_build_eri2[4][4][4][4])(Libint_t *); \end{verbatim} The former refers to functions which compute first derivative ERIs, and the second refers to functions which compute second derivative ERIs. The dimensions of each array are determined by the following 2 configure-time macros defined in \libintparamsh: \begin{verbatim} #define LIBINT2_MAX_AM_ERI1 5 #define LIBINT2_MAX_AM_ERI2 4 \end{verbatim} (the actual values ail depend on how the library was configured). Each derivative shell set is identical in structure to a nondifferentiated shell set, i.e. individual integrals are arranged in a row major order. Normalization convention for the derivative integrals is the same as for the regular ERIs. \section{Using \LIBINT\ to compute three- and two-center integrals} No notes yet --- see {\tt tests/eri/test\_eri.cc} for a working example of how to compute 2- and 3-center integrals and their geometrical derivatives. \section{Example: using \libint\ to compute four-center two-body Coulomb integrals} A C++ function that uses \LIBINT\ to evaluate four-center two-body Coulomb integrals over {\em primitive} (non-contracted) Gaussians is shown in Listing \ref{lst:usecpp}. \lstinputlisting[label=lst:usecpp,caption=Using \LIBINT\ from C++.]{lstusecpp.cc} To see how to use \LIBINT\ for efficient computation of integrals over {\em contracted} basis functions refer to the sample code found in {\tt tests/eri} directory. \section{Notes on using \LIBINT\ from Fortran \label{ssec:fort} } Although \LIBINT\ source is written in C++, it should be possible to use the library from Fortran programs. (Un)fortunately, I am not a Fortran programmer. Thus I can only provide general guidelines here. One of the main issues is the number of Fortran standards available. The most recent standard, Fortran 2003, seems to have the best support for interoperability with C programs, but its compiler support is stil lacking. Unfortunately, the most popular standard, Fortran 77, is also the most restrictive. In general, C functions can be easily called from Fortran programs, but sharing data structures is not straightforward. Thus the main culprit is how to modify {\tt Libint\_eri\_t} objects from Fortran. Fortran 2003 provides direct support for binding C data structures to Fortran types. Older Fortran standards can access C data structures indirectly, via common blocks. An (non-working) example of how a Fortran subroutine can manipulate {\tt Libint\_eri\_t} is shown in Listing \ref{lst:usefort}. The common block {\tt erieval} referened in that Listing is created by declaring in C++ a global variable as follows: \begin{verbatim} extern Libint_eri_t erieval; \end{verbatim} \begin{lstlisting}[label=lst:usefort,caption=Accesing {\tt Libint\_eri\_t} structure from a Fortran code.]{} c assuming that LIBINT2_REALTYPE is 8-bytes long real(8) F0(1) real(8) F1(1) real(8) F2(1) real(8) F3(1) real(8) F4(1) etc. real(8) WP_x(1), WP_y(1), WP_z(1) real(8) WQ_x(1), WQ_y(1), WQ_z(1) real(8) PA_x(1), PA_y(1), PA_z(1) real(8) QC_x(1), QC_y(1), QC_z(1) real(8) AB_x(1), AB_y(1), AB_z(1) real(8) CD_x(1), CD_y(1), CD_z(1) real(8) oo2z(1), oo2e(1), oo2ze(1), roz(1), roe(1) c in 64-bit environment pointers are 8-bytes long c assuming LIBINT2_MAX_NTARGETS is 10 integer(8) targets(10) integer(4) veclength integer(8) nflops integer(4) zero_out_targets c common erieval represents the C object erieval common/erieval/ F0, F1, ... , WP_x, WP_y, etc. c now can access elements of erieval AB_x[0] = Ax[0] - Bx[0] etc. \end{lstlisting} The caveat of accessing C data structures from Fortran programs is that the members of the data structure must be declared in the common block in the exact order in which they appear in the definition of {\tt Libint\_eri\_t}. The actual definition of {\tt Libint\_eri\_t} in \libinttypesh\ must always be consulted. Calling \LIBINT\ functions from Fortran should be straightforward. Using the function pointer array {\tt libint2\_build\_eri} is probably not feasible in older Fortran standards, but perhaps can be accomplished in Fortran 2003. Actual function names must be used instead, i.e., a C++ expression \begin{verbatim} libint2_build_eri[1][0][2][0](&erival); \end{verbatim} will be replaced with a Fortran expression (I'm not sure how to pass pointer to erieval to the function from Fortran!) \begin{verbatim} _aB_p__0__d__1___TwoERep_s__0__s__1___Ab__up_0() \end{verbatim} where {\tt \_aB\_p\_\_0\_\_d\_\_1\_\_\_TwoERep\_s\_\_0\_\_s\_\_1\_\_\_Ab\_\_up\_0} is the name of the function to which \\ {\tt libint2\_build\_eri[1][0][2][0]} points. Please send in your comments on how to actually make \LIBINT\ work from Fortran. \appendix \appendixpage \section{\label{sec:notation} Notation} Following Obara and Saika,\cite{Obara86} we write an {\em unnormalized primitive Cartesian} Gaussian function centered at {\bf A}\ as \begin{eqnarray} \phi ({\bf r}; \zeta, \n, {\bf A}) & = & (x - A_x)^{n_x} (y - A_y)^{n_y} (z - A_z)^{n_z} \nonumber \\ & & \times \exp [-\zeta({\bf r}-{\bf A})^2]\ , \end{eqnarray} where {\bf r}\ is the coordinate vector of the electron, $\zeta$ is the orbital exponent, and \n\ is a set of non-negative integers. The sum of $n_x$, $n_y$, and $n_z$ will be denoted $\lambda(\n)$ and be referred to as the angular momentum or orbital quantum number of the Gaussian function. Hereafter \n\ will be termed the angular momentum index. Henceforth, $n_i$ will refer to the $i$-th component of \n, where $i \in \{x, y, z\}$. Basic vector addition rules will apply to these vector-like triads of numbers, e.g. $\n + {\bf 1}_x \equiv \{ n_x+1, n_y, n_z\}$. A set of $(\lambda(\n) + 1)(\lambda(\n) + 2)/2$ functions with the same $\lambda(\n)$, $\zeta$, and centered at the common center but with different \n\ form a {\em Cartesian shell}, or just a {\em shell}. For example, an $s$ shell ($\lambda=0$) has one function, a $p$ shell ($\lambda=1$) -- 3 functions, etc. There is no unique choice for the order of functions in shells. The standard \LIBINT\ ordering is: \begin{eqnarray} p & : & p_x, p_y, p_z \nonumber \\ d & : & d_{xx}, d_{xy}, d_{xz}, d_{yy}, d_{yz}, d_{zz} \nonumber \\ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz}, f_{yzz}, f_{zzz} \nonumber \\ {\rm etc.} \nonumber \end{eqnarray} In general, the following loop structure can be used to generate angular momentum indices in the canonical \LIBINT\ order for all members of a shell of angular momentum {\tt am}: \begin{verbatim} for(int i=0; i<=am; i++) { int nx = am - i; /* exponent of x */ for(int j=0; j<=i; j++) { int ny = i-j; /* exponent of y */ int nz = j; /* exponent of z */ } } \end{verbatim} Other shell orderings are supported as well, e.g., those employed by the {\tt intv3} engine in the {\tt MPQC} program, the ordering used in the {\tt GAMESS} program, or that in the {\tt ORCA} program. These can be specified when the library is generated (see the {\tt --with-cartgauss-ordering} configure flag). Support of a new ordering is trivial to implement. If your program relies on an ordering different from the above, please contact the author of \LIBINT . The normalization constant for a primitive Gaussian $\phi ({\bf r}; \zeta, \n, {\bf A})$ \begin{eqnarray} N(\zeta,\n) & = & \left[ \left(\frac{2}{\pi}\right)^{3/4}\frac{2^{(\lambda(\n))}\zeta^{(2\lambda(\n)+3)/4}} {[(2n_x-1)!!(2n_y-1)!!(2n_z-1)!!]^{1/2}} \right] \end{eqnarray} A contracted Gaussian function is just a linear combination of primitive Gaussians (also termed {\em primitives}) centered at the same center {\bf A} and with the same momentum indices {\bf n} but with different exponents $\zeta_i$: \begin{eqnarray} \phi ({\bf r}; \bmath{\zeta}, {\bf C}, \n, {\bf A}) & = & (x - A_x)^{n_x} (y - A_y)^{n_y} (z - A_z)^{n_z} \nonumber \\ & & \times \sum_{i=1}^M C_i \exp [-\zeta_i ({\bf r}-{\bf A})^2]\ , \end{eqnarray} Contracted Gaussians form shells the same way as primitives. The contraction coefficients {\bf C} already include normalization constants so that the resulting combination is properly normalized. Published contraction coefficients {\bf c} are linear coefficients for normalized primitives, hence the normalization-including contraction coefficients {\bf C} have to be computed from them as \begin{eqnarray} \label{eq:C1} C_i & = & c_i N(\zeta_i,\n) \end{eqnarray} and scaled further so that the self-overlap of the contracted function is 1: \begin{eqnarray} \label{eq:C2} \frac{\pi^{3/2} (2n_x-1)!!(2n_y-1)!!(2n_z-1)!!}{2^{\lambda(\n)}} \sum_{i=1}^M \sum_{j=1}^M \frac{C_i C_j }{(\zeta_i+\zeta_j)^{\lambda(\n)+3/2}} & = & 1 \end{eqnarray} If sets of orbital exponents are used to form contracted Gaussians of one angular momentum only then this is called a {\em segmented} contraction scheme. If there is a set of exponents that forms contracted Gaussians of several angular momenta then such scheme is called {\em general} contraction. Examples of basis sets that include general contractions include Atomic Natural Orbitals (ANO) sets. \LIBINT\ was not designed to handle general contractions very well. You should use either split general contractions into segments for each angular momentum (it's done for correlation consistent basis sets) or use basis sets with segmented contractions only. An integral of a two-body operator $\hat{O}({\bf r}_1, {\bf r}_2)$ over unnormalized primitive Cartesian Gaussians is written as \begin{eqnarray} \int \phi({\bf r}_1; \zeta_a, {\bf a}, {\bf A}) \phi ({\bf r}_2; \zeta_c, {\bf c}, \C) \hat{O}({\bf r}_1, {\bf r}_2) \phi({\bf r}_1; \zeta_b, {\bf b}, \B) \phi({\bf r}_2; \zeta_d, {\bf d}, \D) d{\bf r}_1 d{\bf r}_2 \equiv ({\bf ab} |\hat{O}|{\bf cd}) \equiv \braket{ {\bf ac} | \hat{O} | {\bf bd} } \end{eqnarray} A set of integrals $\{ ({\bf a} {\bf b}|\hat{O}({\bf r}_1, {\bf r}_2)|{\bf c} {\bf d}) \}$ over all possible combinations of functions ${\bf a} \in {\rm Shell A}$, ${\bf b} \in {\rm Shell B}$, etc. will be termed a {\em shell-set}, or simply a {\em set}, of integrals. For example, a $(ps|sd)$ set consists of $3 \times 1 \times 1 \times 6 = 18$ integrals. The following definitions have been used throughout this work: \begin{eqnarray} \zeta & = & \zeta_a + \zeta_b \\ \eta & = & \zeta_c + \zeta_d \\ \rho & = & \frac{\zeta\eta}{\zeta+\eta} \\ {\bf P}& = & \frac{\zeta_a {\bf A} + \zeta_b \B}{\zeta} \\ {\bf Q}& = & \frac{\zeta_c \C + \zeta_d \D}{\eta} \\ {\bf W}& = & \frac{\zeta {\bf P} + \eta {\bf Q}}{\zeta+\eta} \end{eqnarray} The Boys function is defined as \begin{eqnarray} F_m(T) & = & \int_0^{1} dt\ t^{2m}\ \exp (-Tt^2) \end{eqnarray} Evaluation of integrals over functions of non-zero angular momentum starts with the {\em auxiliary} integrals over primitive $s$-functions defined as \begin{eqnarray} \label{eq:0000m} ({\bf 00}|{\bf 00})^{(m)} & = & 2 F_m(\rho |{\bf PQ}|^2) \sqrt{\frac{\rho}{\pi}}S_{12}S_{34} \end{eqnarray} where ${\bf PQ} = {\bf P} - {\bf Q}$ and primitive overlaps $S_{12}$ and $S_{34}$ are computed as \begin{eqnarray} \label{eq:S12} S_{12} & = & \Bigl( \frac{\pi}{\zeta} \Bigr)^{3/2} \exp \Bigl(-\frac{\zeta_a\zeta_b}{\zeta} |{\bf AB}|^2 \Bigr) \\ \label{eq:S34} S_{34} & = & \Bigl( \frac{\pi}{\eta} \Bigr)^{3/2} \exp \Bigl(-\frac{\zeta_c\zeta_d}{\eta} |{\bf CD}|^2 \Bigr) \end{eqnarray} In the evaluation of integrals over contracted functions it is convenient to use auxiliary integrals over primitives which include contraction and normalization factors of the target quartet $({\bf ab}|{\bf cd})$: \begin{eqnarray} \label{eq:0000m_scaled} ({\bf 00}|{\bf 00})^{(m)} & = & 2 F_m(\rho |{\bf PQ}|^2) \sqrt{\frac{\rho}{\pi}}S_{12}S_{34} C_1 C_2 C_3 C_4 \end{eqnarray} where the coefficients $C_a$, $C_b$, $C_c$, and $C_d$ are normalization-including contraction coefficients (Eqs. (\ref{eq:C1}) and (\ref{eq:C2})) for the first basis function out of each respective shell in the target shell of integrals. \bibliographystyle{unsrt} \bibliography{refs} \end{document} libint-2.3.0-beta.3/doc/progman/refs.bib000066400000000000000000000142541303576675600177240ustar00rootroot00000000000000@Article{Kutzelnigg85, author = "W. Kutzelnigg", title = "$r_{12}$-dependent terms in the wave function as closed sums of partial wave amplitudes for large $l$", journal = "Theor. Chim. Acta", volume = 68, pages = 445, year = 1985, comments = { An excellent paper in which the idea of $linear$ $r_{12}$-methods was formulated (to my knowledge) for the first time. Several $r_{12}$-dependent ansatzes were proposed. It is shown that for single-reference problems only the reference wavefunction have to be multiplied by the $g_{12}$-factor to achive VERY fast convergence. Two cases were examined : MP2 and full CI on the ground state of He. CI procedure converged much faster than MP2. Applicability to larger systems (with more than 2 electrons) is discussed. The ways to avoid ``difficult'' integrals are outlined. } } @Article{Kutzelnigg91, author = "W. Kutzelnigg and W. Klopper", title = "Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. {I}. {General} theory.", journal = "J. Chem. Phys.", volume = 94, pages = 1985, year = 1991, comments = { No notes yet. } } @Book{KnuthACP, author = "D.~E.~Knuth", title = "{The Art of Computer Programming}", publisher = "Addison-Wesley", year = 1997, edition = "Third", address = "Reading, MA" } @Article{Klopper92, author = "W. Klopper and {R. R\"{o}hse}", title = "Computation of some new two-electron {Gaussian} integrals.", journal = "Theor. Chim. Acta", year = 1992, volume = 83, pages = 441, } @Misc{Libint1, author = "J.~T.~Fermann and E.~F.~Valeev", title = "{Libint: Machine-generated library for efficient evaluation of molecular integrals over Gaussians}", howpublished = "", note = "Freely available at {\tt http://libint.valeyev.net/} or one of the authors.", year = 2003 } } @Article{Valeev00:r12ints, author = "E. F. Valeev and H. F. Schaefer", title = "Evaluation of two-electron integrals for explicit $r_{12}$ theories", journal = "J. Chem. Phys.", year = 2000, volume = 113, pages = 3990 } @Article{Head-Gordon88, author = "M. Head-Gordon and J. A. Pople", journal = "J. Chem. Phys.", title = "A method for 2-electron {Gaussian} integral and integral derivative evaluation using recurrence relations.", year = 1988, volume = 89, pages = 5777, comments = { HGP improved Obara-Saika recursion relations by introducing VRR(work for uncontracted classes only) and HRR (work for contracted classes). } } @Article{Obara86, author = "S. Obara and A. Saika", title = "Efficient recursive computations of molecular integrals over {Cartesian Gaussian} functions.", journal = "J. Chem. Phys.", year = 1986, volume = 84, pages = 3963 } @Article{Obara88, author = "S. Obara and A. Saika", title = "General recurrence formulas for molecular integrals over Cartesian Gaussian functions.", journal = "J. Chem. Phys.", year = 1988, volume = 89, pages = 1540 } @Article{Hamilton91, author = "T. P. Hamilton and H. F. Schaefer", title = "New variations in two-electron integral evaluation in the context of direct SCF procedures.", journal = {Chem. Phys.}, year = 1991, volume = 150, pages = 163 } @Article{Lindh91, author = "R. Lindh and U. Ryu and B. Liu", title = "THE REDUCED MULTIPLICATION SCHEME OF THE RYS QUADRATURE AND NEW RECURRENCE RELATIONS FOR AUXILIARY FUNCTION BASED 2-ELECTRON INTEGRAL EVALUATION", journal = {J. Chem. Phys.}, year = 1991, volume = 95, pages = 5889, comments = { Abstract: The reduced multiplication scheme of the Rys quadrature is presented. The method is based on new ways in which the Rys quadrature can be developed if it is implemented together with the transfer equation applied to the contracted integrals. In parallel to the new scheme of the Rys quadrature improvements are suggested to the auxiliary function based algorithms. The two new methods have very favorable theoretical floating point operation (FLOP) counts as compared to other methods. It is noted that the only significant difference in performance of the two new methods is due to the vectorizability of the presented algorithms. In order to exhibit this, both methods were implemented in the integral program SEWARD. Timings are presented for comparisons with other implementations. Finally, it is demonstrated how the transfer equation in connection with the use of spherical harmonic Gaussians offers a very attractive path to compute the two-electron integrals of such basis functions. It is demonstrated both theoretically and with actual performance that the use of spherical harmonic Gaussians offers a clear advantage over the traditional evaluation of the two-electron integrals in the Cartesian Gaussian basis. } } @Article{Gill91, author = "P. M. W. Gill and J. A. Pople", title = "The PRISM algorithm for 2-electron integrals.", journal = "Int. J. Quantum Chem.", year = 1991, volume = "40", pages = 753 } @PhdThesis{Fermann96:PhD, author = "J. T. Fermann", title = "Efficient implementation of vertical recursion relations for the generation of electron repulsion intgerals.", school = "University of Georgia", year = 1996 } @Article{Persson96, author = "B. J. Persson and P. R. Taylor", title = "Accurate quantum-chemical calculation: The use of Gaussian-type geminal functions in the treatment of electron correlation.", journal = "J. Chem. Phys.", year = 1996, volume = 105, pages = 5915 } @article{Ahlrichs:2006, author = {R.~Ahlrichs}, title = {{A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials}}, journal = {Phys. Chem. Chem. Phys.}, year = {2006}, volume = {8}, number = {26}, pages = {3072} } libint-2.3.0-beta.3/export/000077500000000000000000000000001303576675600154125ustar00rootroot00000000000000libint-2.3.0-beta.3/export/INSTALL.export000066400000000000000000000004361303576675600177660ustar00rootroot00000000000000The recommended installation procedure: 1) ./configure Most often you will need to specify command-line options to configure. To obtain a list of configure options run 'configure --help'. 2) make 3) optional: make check 4) make install Report all problems to libint@valeyev.net libint-2.3.0-beta.3/export/LICENSE.export000066400000000000000000000016061303576675600177420ustar00rootroot00000000000000LIBINT (version 2) - a library for the evaluation of molecular integrals of many-body operators over Gaussian functions Copyright (C) 2004-2016 Edward F. Valeev This program is free software. Most of it can be redistributed and/or modified under the terms of the GNU Library General Public License, version 2 (see the accompanying file COPYING; if you did not receive this file refer to http://www.gnu.org/licenses/). Some source files are distributed under the terms of the GNU General Public License, version 2. The applicable license is specified in each source file. If not indicated, the applicable license is GNU LGPL, version 2 (not GPL). This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Library General Public License, version 2, for more details. libint-2.3.0-beta.3/export/MakeRules.export000066400000000000000000000046661303576675600205610ustar00rootroot00000000000000 all:: default default:: $(TOPDIR)/lib/$(TARGET) install:: install_inc install_target install_pkgconfig install_data install_inc:: $(TOPDIR)/lib/$(TARGET) $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(includedir)/$(NAME)$(VERSION) -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2.h $(DESTDIR)$(includedir) -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2.hpp $(DESTDIR)$(includedir) -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2/*.h $(DESTDIR)$(includedir)/$(NAME)$(VERSION) -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2_*.h $(DESTDIR)$(includedir)/$(NAME)$(VERSION) -$(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/include/libint2/config.h $(DESTDIR)$(includedir)/$(NAME)$(VERSION) $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(includedir)/$(NAME)$(VERSION)/chemistry -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2/chemistry/*.h $(DESTDIR)$(includedir)/$(NAME)$(VERSION)/chemistry $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(includedir)/$(NAME)$(VERSION)/util -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2/util/*.h $(DESTDIR)$(includedir)/$(NAME)$(VERSION)/util gunzip -c $(SRCTOPDIR)/external/boost.tar.gz | tar -xf - -C $(DESTDIR)$(includedir)/$(NAME)$(VERSION) install_pkgconfig:: $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(pkgconfigdir) $(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/libint2.pc $(DESTDIR)$(pkgconfigdir) install_data:: $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(datadir)/basis $(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/lib/basis/* $(DESTDIR)$(datadir)/basis install_target:: $(TOPDIR)/lib/$(TARGET) $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(libdir) $(LTINST) $(INSTALL) $(INSTALLLIBOPT) $< $(DESTDIR)$(libdir) install-pdf:: pdf (cd doc && make install-pdf) || exit 1 install-ps:: ps (cd doc && make install-ps) || exit 1 install-dvi:: dvi (cd doc && make install-dvi) || exit 1 install-html:: html (cd doc && make install-html) || exit 1 pdf:: (cd doc && make pdf) || exit 1 ps:: (cd doc && make ps) || exit 1 dvi:: (cd doc && make dvi) || exit 1 html:: (cd doc && make html) || exit 1 clean:: oclean targetclean cd tests; make clean cd doc; make clean distclean:: clean -rm -rf MakeVars MakeRules MakeSuffixRules config.* depcheck* autom4* libtool include/libint2/config.h libint2.pc cd tests; make distclean cd doc; make distclean # this will break for large libraries, moved to MakeFile #oclean:: # -rm -f src/*.o src/*.lo targetclean:: -rm -rf $(TOPDIR)/lib/$(TARGET) $(TOPDIR)/lib/.libs/ libint-2.3.0-beta.3/export/MakeVars.export000066400000000000000000000041311303576675600203650ustar00rootroot00000000000000# Emacs should use -*- Makefile -*- mode. ifndef SRCDIR SRCDIR = . endif SRCTOPDIR = $(SRCDIR)/$(TO_TOPDIR) top_builddir = $(TO_TOPDIR) host = @host@ host_cpu = @host_cpu@ host_vendor = @host_vendor@ host_os = @host_os@ target = @target@ target_cpu = @target_cpu@ target_vendor = @target_vendor@ target_os = @target_os@ LIBINT_VERSION = @LIBINT_VERSION@ LIBINT_SO_VERSION = @LIBINT_SO_VERSION@ BUILDID = @BUILDID@ # The object code suffix OBJSUF = @OBJSUF@ # The library suffix LIBSUF = @LIBSUF@ ENABLESHARED = @ENABLESHARED@ ifeq ($(ENABLESHARED),yes) SHELL = @SHELL@ # LIBTOOL will provide the appropriate shell here LIBTOOL = $(SHELL) $(TOPDIR)/libtool --quiet LTLINK = $(LIBTOOL) --mode=link --tag=CXX # LIBTOOL needs clues in some settings ifneq ($(BUILDID),) LTLINKLIBOPTS = -rpath $(libdir) -release $(BUILDID) -version-info $(LIBINT_SO_VERSION) else LTLINKLIBOPTS = -rpath $(libdir) -version-info $(LIBINT_SO_VERSION) endif LTLINKBINOPTS = LTCOMP = $(LIBTOOL) --mode=compile --tag=CXX LTINST = $(LIBTOOL) --mode=install --tag=CXX else LIBTOOL= LTLINK = LTLINKLIBOPTS = LTLINKBINOPTS = LTCOMP = LTINST = endif # The suffix generated by the -M compiler option CXXDEPENDSUF = @CXXDEPENDSUF@ CXXDEPENDFLAGS = @CXXDEPENDFLAGS@ CXX = @CXX@ CXXDEPEND = @CXX@ AR = @AR@ ARFLAGS = @ARFLAGS@ LD = @LD@ LDFLAGS = @LDFLAGS@ INSTALL = @INSTALL@ INSTALLDIROPT = -d -m 0755 INSTALLLIBOPT = -m 0644 INSTALLBINOPT = -m 0755 INSTALLSCRIPTOPT = -m 0755 prefix=@prefix@ exec_prefix=@exec_prefix@ bindir=@bindir@ libdir=@libdir@ includedir=@libintincludedir@ pkgconfigdir=@PKGCONFIGDIR@ datadir=@datarootdir@/libint/$(LIBINT_VERSION) RANLIB = @RANLIB@ COMPRESS = gzip UNCOMPRESS = gzip -d PYTHON = @PYTHON@ # first check for generated include files in the machine dependent directories # and then for include files in the src directory INCLUDE = -I$(TOPDIR)/include -I$(SRCTOPDIR)/include \ @CPPFLAGS@ DEFINES = @DEFS@ @EXTRADEFINES@ CPPFLAGS = $(DEFINES) $(INCLUDE) CXXFLAGS = @CXXFLAGS@ LIBINT_HAS_CXX11 = @LIBINT_HAS_CXX11@ LIBINT_HAS_EIGEN = @LIBINT_HAS_EIGEN@ SYSLIBS = @LIBS@ libint-2.3.0-beta.3/export/Makefile000066400000000000000000000167061303576675600170640ustar00rootroot00000000000000TOPDIR=.. TO_TOPDIR=$(TOPDIR) ifndef SRCDIR SRCDIR=$(shell pwd) endif TOPOBJDIR = $(shell ls -d `pwd`/$(TOPDIR)) TAR = tar -include $(TOPDIR)/src/lib/MakeVars default:: install:: clean:: realclean:: .PHONY: exportdir tgz export:: exportdir $(TOPDIR)/$(EXPORTDIR)/configure tgz tgz:: exportdir $(TOPDIR)/$(EXPORTDIR)/configure (cd $(TOPDIR) && $(TAR) -czf $(EXPORTDIR).tgz $(EXPORTDIR) && rm -rf $(EXPORTDIR)) $(TOPDIR)/$(EXPORTDIR)/configure:: exportdir strip_some_preproc_symb (cd $(TOPDIR)/$(EXPORTDIR) && aclocal -I lib/autoconf && autoconf && rm -rf autom4* aclocal.m4) # some preprocessor symbols need to be stripped/replaced since they can be redefined by the user of the exported library strip_some_preproc_symb:: exportdir cat $(TOPDIR)/$(EXPORTDIR)/include/libint2_params.h | sed -e '/^#ifndef LIBINT2_ALIGN_SIZE/,/^#endif/d' | sed -e '/^#ifndef LIBINT2_REALTYPE/,/^#endif/d' > $(TOPDIR)/$(EXPORTDIR)/include/libint2_params.h.tmp -$(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/$(EXPORTDIR)/include/libint2_params.h.tmp $(TOPDIR)/$(EXPORTDIR)/include/libint2_params.h cat $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.in | grep -v LIBINT_ALIGN_SIZE | grep -v HAVE_POSIX_MEMALIGN | grep -v LIBINT_USER_DEFINED_REAL > $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.tmp \ && printf "/* EXTRA DEFINES DETERMINED BY CONFIGURE OF THE EXPORTED LIBRARY */\n#ifndef _libint2_include_libint2_config_h_1\n#define _libint2_include_libint2_config_h_1\n#undef LIBINT2_ALIGN_SIZE\n#undef HAVE_POSIX_MEMALIGN\n#undef LIBINT2_REALTYPE\n#endif // header guard #2\n" >> $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.tmp -$(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.tmp $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.in exportdir:: -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/libint2.pc.in $(TOPDIR)/$(EXPORTDIR) -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/INSTALL.export $(TOPDIR)/$(EXPORTDIR)/INSTALL -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/LICENSE.export $(TOPDIR)/$(EXPORTDIR)/LICENSE -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/README $(TOPDIR)/$(EXPORTDIR)/README -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/COPYING.LIB $(TOPDIR)/$(EXPORTDIR)/COPYING -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/CITATION $(TOPDIR)/$(EXPORTDIR)/CITATION -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/MakeVars.export $(TOPDIR)/$(EXPORTDIR)/MakeVars.in -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/MakeRules.export $(TOPDIR)/$(EXPORTDIR)/MakeRules.in -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/lib/MakeSuffixRules $(TOPDIR)/$(EXPORTDIR)/MakeSuffixRules.in -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/Makefile.export $(TOPDIR)/$(EXPORTDIR)/Makefile -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/configure.export $(TOPDIR)/$(EXPORTDIR)/configure.ac $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/bin -$(INSTALL) $(INSTALLSCRIPTOPT) $(SRCTOPDIR)/bin/config.* $(TOPDIR)/$(EXPORTDIR)/bin -$(INSTALL) $(INSTALLSCRIPTOPT) $(SRCTOPDIR)/bin/ltmain.sh $(TOPDIR)/$(EXPORTDIR)/bin -$(INSTALL) $(INSTALLSCRIPTOPT) $(SRCTOPDIR)/bin/install-sh $(TOPDIR)/$(EXPORTDIR)/bin $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/lib/autoconf -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/lib/autoconf/libtool.m4 $(TOPDIR)/$(EXPORTDIR)/lib/autoconf -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/lib/autoconf/lt*.m4 $(TOPDIR)/$(EXPORTDIR)/lib/autoconf -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/lib/autoconf/acx*.m4 $(TOPDIR)/$(EXPORTDIR)/lib/autoconf $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/lib/basis -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/lib/basis/* $(TOPDIR)/$(EXPORTDIR)/lib/basis $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/include $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/include/libint2 $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/include/libint2/chemistry $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/include/libint2/util -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2.h $(TOPDIR)/$(EXPORTDIR)/include -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2.hpp $(TOPDIR)/$(EXPORTDIR)/include -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2/*.h $(TOPDIR)/$(EXPORTDIR)/include/libint2 -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2/basis.h.in $(TOPDIR)/$(EXPORTDIR)/include/libint2 -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2/chemistry/*.h $(TOPDIR)/$(EXPORTDIR)/include/libint2/chemistry -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2/util/*.h $(TOPDIR)/$(EXPORTDIR)/include/libint2/util -$(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/include/libint2/config.h $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.in -$(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/include/libint2/cgshell_ordering.h $(TOPDIR)/$(EXPORTDIR)/include/libint2 -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/src/bin/libint/util_types.h $(TOPDIR)/$(EXPORTDIR)/include -$(INSTALL) $(INSTALLLIBOPT) $(TOPDIR)/src/lib/libint/MakeVars.features $(TOPDIR)/$(EXPORTDIR) -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/src/lib/libint/*.h $(TOPDIR)/$(EXPORTDIR)/include $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/tests -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/Makefile.tests.export $(TOPDIR)/$(EXPORTDIR)/tests/Makefile $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/tests/eri -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/eri/test.cc $(TOPDIR)/$(EXPORTDIR)/tests/eri/test.cc -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/src/bin/test_eri/eri.h $(TOPDIR)/$(EXPORTDIR)/tests/eri/eri.h -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/src/bin/test_eri/prep_libint2.h $(TOPDIR)/$(EXPORTDIR)/tests/eri/prep_libint2.h -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/src/bin/libint/deriv_iter.h $(TOPDIR)/$(EXPORTDIR)/tests/eri/deriv_iter.h $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/tests/hartree-fock -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/hartree-fock/hartree-fock.cc $(TOPDIR)/$(EXPORTDIR)/tests/hartree-fock/hartree-fock.cc -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/tests/hartree-fock/hartree-fock++.cc $(TOPDIR)/$(EXPORTDIR)/tests/hartree-fock/hartree-fock++.cc 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DOXYGEN = @DOXYGEN@ PDFLATEX = @PDFLATEX@ PSLATEX = @PSLATEX@ DVIPS = @DVIPS@ LATEX = @LATEX@ LATEX2HTML = @LATEX2HTML@ BIBTEX = @BIBTEX@ # The default document suffix (pdf or ps) # Preferentially make pdf manuals, only revert to ps if necessary ifdef BIBTEX ifdef PSLATEX DOCSUF = ps LATEX = $(PSLATEX) endif ifdef PDFLATEX DOCSUF = pdf LATEX = $(PDFLATEX) endif endif TEXINPUTS = :$(SRCDIR):$(SRCDIR)/..: BIBINPUTS = $(TEXINPUTS) TEXGARBAGE = *.bbl *.blg *.aux *.log *.out TARGETNAME = progman DEFAULTTARGET = $(TARGETNAME).$(DOCSUF) default:: $(DEFAULTTARGET) install:: install_target install_target:: default $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(docdir) $(LTINST) $(INSTALL) $(INSTALLDOCOPT) $(DEFAULTTARGET) $(DESTDIR)$(docdir) clean:: -rm -rf $(DEFAULTTARGET) $(TEXGARBAGE) distclean:: clean -rm -f Makefile $(TARGETNAME).pdf $(TARGETNAME).ps $(TARGETNAME).dvi targetclean:: clean pdf:: ps:: dvi:: html:: install-pdf:: pdf install-ps:: ps install-dvi:: dvi install-html:: html ifdef BIBTEX ifdef PDFLATEX pdf:: $(TARGETNAME).pdf install-pdf:: pdf $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(docdir)/pdf $(LTINST) $(INSTALL) $(INSTALLDOCOPT) $(TARGETNAME).pdf $(DESTDIR)$(docdir)/pdf %.pdf:: $(SRCDIR)/%.tex TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< BIBINPUTS=$(BIBINPUTS) $(BIBTEX) $(@:%.pdf=%) TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< endif ifdef PSLATEX ifdef DVIPS ps:: $(TARGETNAME).ps install-ps:: ps $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(docdir)/ps $(LTINST) $(INSTALL) $(INSTALLDOCOPT) $(TARGETNAME).ps $(DESTDIR)$(docdir)/ps %.ps:: $(SRCDIR)/%.tex TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< BIBINPUTS=$(BIBINPUTS) $(BIBTEX) $(@:%.ps=%) TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< TEXINPUTS=$(TEXINPUTS) $(DVIPS) $(@:%.ps=%) endif endif ifdef LATEX dvi:: $(TARGETNAME).dvi install-dvi:: dvi $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(docdir)/dvi $(LTINST) $(INSTALL) $(INSTALLDOCOPT) $(TARGETNAME).dvi $(DESTDIR)$(docdir)/dvi %.dvi:: $(SRCDIR)/%.tex TEXINPUTS=$(TEXINPUTS) $(LATEX) $< BIBINPUTS=$(BIBINPUTS) $(BIBTEX) $(@:%.dvi=%) TEXINPUTS=$(TEXINPUTS) $(LATEX) $< TEXINPUTS=$(TEXINPUTS) $(LATEX) $< TEXINPUTS=$(TEXINPUTS) $(LATEX) $< ifdef LATEX2HTML html:: dvi $(LATEX2HTML) $(TARGETNAME) endif endif endif INSTALL = @INSTALL@ INSTALLDIROPT = -d -m 0755 INSTALLDOCOPT = -m 0644 prefix=@prefix@ exec_prefix=@exec_prefix@ docdir=$(prefix)/doc includedir=@libintincludedir@ libint-2.3.0-beta.3/export/Makefile.export000066400000000000000000000023161303576675600203740ustar00rootroot00000000000000 TOPDIR=. TO_TOPDIR=$(TOPDIR) ifndef SRCDIR SRCDIR=$(shell pwd) endif TOPOBJDIR = $(shell ls -d `pwd`/$(TOPDIR)) NAME = libint VERSION = 2 NAMEV = $(NAME)$(VERSION) TARGET = $(NAMEV).$(LIBSUF) -include $(TOPDIR)/MakeVars -include $(TOPDIR)/MakeRules -include $(TOPDIR)/MakeSuffixRules VPATH = $(SRCTOPDIR)/src $(SRCTOPDIR)/include TRUESRC = $(shell echo `find src -name '*.cc' -exec echo -n '{} ' \;`) LIBOBJ = $(TRUESRC:%.cc=%.$(OBJSUF)) default:: $(TOPDIR)/lib/$(TARGET) # this is how the static library is made # NOTE: the library is made from scratch every time and the prerequisite variable is not used to avoid overflow $(TOPDIR)/lib/$(NAMEV).a: $(LIBOBJ) /bin/rm -f $@ find src -name '*.$(OBJSUF)' -print0 | xargs -0 $(AR) $(ARFLAGS) $@ $(RANLIB) $@ # this is how shared library is made $(TOPDIR)/lib/$(NAMEV).la: $(LIBOBJ) find . -name '*.$(OBJSUF)' -print > libobjlist $(LTLINK) $(CXX) -o $@ -objectlist libobjlist $(LTLINKLIBOPTS) -rm -f libobjlist check: all (cd tests && make check) || exit 1 .PHONY: doc doc: (cd doc && make) || exit 1 install_doc:: (cd doc && make install) || exit 1 oclean:: find src -name '*.$(OBJSUF)' -print0 | xargs -0 rm -f find src -name '*.o' -print0 | xargs -0 rm -f libint-2.3.0-beta.3/export/Makefile.tests.export000066400000000000000000000026611303576675600215400ustar00rootroot00000000000000 TOPDIR = .. SRCDIR = .. -include ../MakeVars -include ../MakeVars.features CPPFLAGS := -I../include -I../include/libint2 -Ieri -Ihartree-fock -DPREP_LIBINT2_SKIP_BOOST -DSRCDATADIR=\"$(SRCDIR)/lib/basis\" $(CPPFLAGS) COMPUTE_LIB = -L../lib -lint2 check:: check1 check2 check3 TEST1 = eri/test check1:: $(TEST1) ./$(TEST1) 0 2 && ./$(TEST1) 1 1 && ./$(TEST1) 2 1 $(TEST1): eri/test.o $(LTLINK) $(CXX) $(LDFLAGS) $(COMPUTE_LIB) $(SYSLIBS) -o $@ $^ TEST2 = hartree-fock/hartree-fock TEST3 = hartree-fock/hartree-fock++ check2:: check3:: ifeq ($(LIBINT_HAS_CXX11),yes) ifeq ($(LIBINT_SUPPORTS_ONEBODY),yes) ifeq ($(LIBINT_SUPPORTS_ERI),yes) ifeq ($(LIBINT_HAS_EIGEN),yes) ifeq ($(LIBINT_CONTRACTED_INTS),yes) ifeq ($(LIBINT_SHELL_SET),1) check2:: $(TEST2) $^ hartree-fock/h2o.xyz | $(PYTHON) $^-validate.py check3:: $(TEST3) $^ hartree-fock/h2o_rotated.xyz | $(PYTHON) $^-validate.py $(SRCDIR)/MakeVars.features endif endif endif endif endif endif $(TEST2): $(TEST2).o $(LTLINK) $(CXX) $(LDFLAGS) $(COMPUTE_LIB) $(SYSLIBS) -o $@ $^ $(TEST3): $(TEST3).o $(LTLINK) $(CXX) $(LDFLAGS) $(COMPUTE_LIB) $(SYSLIBS) -lpthread -o $@ $^ .PHONY: unpack_boost $(TEST2).o :: unpack_boost $(TEST3).o :: unpack_boost unpack_boost:: gunzip -c $(SRCDIR)/external/boost.tar.gz | tar -xf - -C $(TOPDIR)/include/libint2 clean:: targetclean -rm -f */*.o */*.d targetclean:: -rm -f $(TEST1) $(TEST2) $(TEST3) distclean:: clean libint-2.3.0-beta.3/export/configure.export000066400000000000000000000261221303576675600206410ustar00rootroot00000000000000define([libint_mmm_version],[2.3.0]) define([libint_buildid],[beta.3]) define([libint_so_version],[2:2:0]) dnl --------- Begin --------- dnl Process this file with autoconf to produce a configure script. define([AC_CACHE_LOAD], )dnl for debugging configure.in define([AC_CACHE_SAVE], )dnl for debugging configure.in AC_PREREQ(2.57) AC_INIT([Libint2],[libint_mmm_version],[libint@valeyev.net],[libint2]) AC_CONFIG_SRCDIR(include/libint2.h) AC_CONFIG_HEADER(include/libint2/config.h) AC_CONFIG_AUX_DIR(bin) AC_CONFIG_MACRO_DIR([lib/autoconf]) dnl --- Can only compile in-place!!! --- abs_builddir=`pwd -P` rel_srcdir=`dirname $0` abs_srcdir=`cd $rel_srcdir; pwd -P` if test "X$abs_builddir" != "X$abs_srcdir"; then AC_MSG_ERROR([** Only in-place build is supported for exported libraries!]) fi dnl --- Compiling C++ only --- AC_LANG(C++) AC_CANONICAL_TARGET define([default_prefix_dash],ifelse(libint_buildid, ,[],[-])) define([default_prefix],"/usr/local") LIBINT_MMM_VERSION=libint_mmm_version LIBINT_BUILDID=libint_buildid AC_SUBST(LIBINT_MMM_VERSION) AC_SUBST(LIBINT_BUILDID) changequote(<<, >>)dnl LIBINT_MAJOR_VERSION=`echo $LIBINT_MMM_VERSION|sed 's/\([0-9]*\)\.[0-9]*\.[0-9]*/\1/'` LIBINT_MINOR_VERSION=`echo $LIBINT_MMM_VERSION|sed 's/[0-9]*\.\([0-9]*\)\.[0-9]*/\1/'` LIBINT_MICRO_VERSION=`echo $LIBINT_MMM_VERSION|sed 's/[0-9]*\.[0-9]*\.\([0-9]*\)/\1/'` changequote([, ])dnl AC_SUBST(LIBINT_MAJOR_VERSION) AC_SUBST(LIBINT_MINOR_VERSION) AC_SUBST(LIBINT_MICRO_VERSION) LIBINT_SO_VERSION=libint_so_version AC_SUBST(LIBINT_SO_VERSION) dnl --------- Features --------- AC_ARG_ENABLE(debug, [ --enable-debug Compile with debugging options], [ case $enableval in yes) DEBUG=yes ;; no) DEBUG=no ;; opt) DEBUG=opt ;; *) AC_MSG_ERROR([Invalid value for --enable-debug ($enableval)]) ;; esac ],[ DEBUG=no ] ) BUILDID="libint_buildid" AC_ARG_WITH(build-id, [ --with-build-id Gives an identifier for the build.], BUILDID=$withval ) AC_SUBST(BUILDID) AC_DEFINE_UNQUOTED(LIBINT2_BUILDID,"$BUILDID") if test "$BUILDID"; then LIBINT_VERSION="$LIBINT_MMM_VERSION-$BUILDID" else LIBINT_VERSION="$LIBINT_MMM_VERSION" fi AC_DEFINE_UNQUOTED(LIBINT2_VERSION, "$LIBINT_VERSION") AC_SUBST(LIBINT_VERSION) ac_default_prefix="/usr/local/libint/$LIBINT_VERSION" AC_ARG_WITH(cxx, [ --with-cxx Gives the name of the C++ compiler to use.], CXX=$withval ) CXXFLAGS_OPT= AC_ARG_WITH(cxx-optflags, [ --with-cxx-optflags Gives optimization flags for the C++ compiler.], if test "X$withval" != "Xyes" -a "X$withval" = "Xno"; then CXXFLAGS_OPT=$withval fi ) AC_ARG_WITH(ranlib, [ --with-ranlib Gives the name of the ranlib program.], RANLIB=$withval ) AC_ARG_WITH(ar, [ --with-ar Names the archive creator.], AR=$withval ) ARFLAGS=r AC_ARG_WITH(ar-flags, [ --with-ar-flags Flags for the the archive creator.], ARFLAGS=$withval ) AC_SUBST(ARFLAGS) AC_ARG_WITH(ld, [ --with-ld Names the object linker.], LD=$withval ) libintincludedir=$includedir AC_ARG_WITH(libint-includedir, [ --with-libint-includedir Specifies include file install subdir.], libintincludedir=$withval ) AC_SUBST(libintincludedir) AC_ARG_WITH(incdirs, [ --with-incdirs Specifies include directories (-Idir1 -Idir2).], EXTRAINCDIRS=$withval CPPFLAGS=$withval echo Using extra include directories: $withval ) AC_ARG_WITH(libs, [ --with-libs Specifies libraries (-llib1 -llib2).], LIBS=$withval echo Using extra libraries: $withval ) AC_ARG_WITH(libdirs, [ --with-libdirs Specifies library directories (-Ldir1 -Ldir2).], LIBDIRS=$withval LDFLAGS=$withval echo Using extra library directories: $withval ) PKGCONFIGDIR='$(libdir)/pkgconfig' AC_ARG_WITH(pkgconfigdir, [ --with-pkgconfigdir Specifies the location to put pkg-config's data file. Default is $(libdir)/pkgconfig.], PKGCONFIGDIR=$withval ) AC_SUBST(PKGCONFIGDIR) dnl --------- Want absolute path for srcdir, not relative. --------- if test X$ac_srcdir_defaulted = Xyes; then case $srcdir in ../*) srcdir=`(cd $srcdir; pwd)` #srcdir=`(cd $srcdir; echo $PWD)` ;; esac fi dnl --------- Checks for programs. --------- AC_PROG_MAKE_SET AC_PROG_INSTALL AC_PROG_RANLIB # if not given a C++ compiler if test "X$CXX" = "X"; then AC_MSG_WARN([No C++ compiler was given! Will try to find one, but not guaranteed to be the best choice...]) AC_CHECK_PROGS(CXX, clang++ icpc xlC_r g++ c++ CC, g++) fi # discard CXXFLAGS provided by the C++ detection macros initial_CXXFLAGS="$CXXFLAGS" AC_PROG_CXX AC_PROG_CXXCPP CXXFLAGS="$initial_CXXFLAGS" AC_CHECK_PROG(AR,ar,ar) dnl -------- Checks for compiler/linker options. ---------- # set the optimization default if neither CXXFLAGS or --with-*-optflags were given if test "X$CXXFLAGS_OPT" = X -a "X$CXXFLAGS" = X; then AC_MSG_WARN([C++ optimization options are not given! For optimum performance give CXXFLAGS or use --with-cxx-optflags configure option]) CXXFLAGS_OPT="-O2 -DNDEBUG" fi # options needed only for debugging CXXFLAGS_DBG=-g # options that are always needed CXXFLAGS_MISC= # now form CXXFLAGS ... if test $DEBUG = yes; then CXXFLAGS="$CXXFLAGS $CXXFLAGS_DBG $CXXFLAGS_MISC" LDFLAGS="$LDFLAGS -g" elif test $DEBUG = opt; then CXXFLAGS="$CXXFLAGS $CXXFLAGS_DBG $CXXFLAGS_OPT $CXXFLAGS_MISC" LDFLAGS="$LDFLAGS -g" else CXXFLAGS="$CXXFLAGS $CXXFLAGS_OPT $CXXFLAGS_MISC" fi OBJSUF=o LIBSUF=a dnl -- check how dependency information is built -- # The GNU compilers work with: CXXDEPENDSUF=none CXXDEPENDFLAGS=-M /bin/rm -f depcheck.u depcheck.c depcheck.o # Check for an IBM visual age C++ compiler echo "#include " > depcheck.cc $CXX $CPPFLAGS $CXXFLAGS -M -E depcheck.cc > /dev/null 2>&1 if test -f depcheck.u; then CXXDEPENDSUF=u CXXDEPENDFLAGS="-M -E" fi /bin/rm -f depcheck.u depcheck.c depcheck.o dnl -- special architecture options -- if test "X$CXXFLAGS_OPT" = X; then AC_MSG_WARN([C++ optimization options are not given! For optimum performance use --with-cxx-optflags configure option]) fi dnl -- language options -- ACX_CHECK_CPP11_GENERAL AC_SUBST(LIBINT_HAS_CXX11,$acx_have_cxx11) dnl ------------------ Check for Eigen library ----------------------- ACX_CHECK_EIGEN if test "X$acx_have_eigen" = "Xyes"; then AC_SUBST(LIBINT_HAS_EIGEN,$acx_have_eigen) fi dnl -- other options -- AC_MSG_CHECKING([GNU c++ library/template flags]) if test X$GXX = Xyes; then AC_MSG_RESULT([GNU]) else case $target in *) AC_MSG_RESULT([generic non GNU]) ;; esac fi AC_SUBST(EXTRAINCLUDE) AC_SUBST(CXX) AC_SUBST(CXXFLAGS) AC_SUBST(LIBDIRS) AC_SUBST(LD) AC_SUBST(LDFLAGS) AC_SUBST(OBJSUF) AC_SUBST(LIBSUF) AC_SUBST(CXXDEPENDSUF) AC_SUBST(CXXDEPENDFLAGS) dnl -------- Checks for architecture specific features. -------- dnl (Doesn't work for cross compilation.) dnl AC_CHECK_SIZEOF(void*) AC_SUBST(EXTRADEFINES) dnl ---------- Checks for header files. ----------- AC_HEADER_STDC AC_CHECK_HEADERS(limits.h stdint.h) dnl -- Checks for typedefs, structures, and compiler characteristics. -- AC_TYPE_SIZE_T dnl ---------- Check for posix_memalign ---------------------- AC_CHECK_FUNC(posix_memalign,[have_posix_memalign=1 AC_DEFINE(HAVE_POSIX_MEMALIGN)],[have_posix_memalign=0]) if test "X$have_posix_memalign" != "X0"; then # control memory alignment if posix_memalign is found # if vectorization is off (default) then let the default alignment be determined by the system # if vectorization is on then the default alignment is veclen * sizeof(LIBINT2_REALTYPE) # see default_params.cc to see this logic in action LIBINT_ALIGN_SIZE=default # this will be interpreted as "use the default alignment" AC_ARG_WITH(align-size, [ --with-align-size (EXPERT) if posix_memalign is available, this will specify alignment of Libint data, in units of sizeof(LIBINT2_REALTYPE). Default is to use built-in heuristics.], [ if test "X$withval" != "Xdefault"; then LIBINT_ALIGN_SIZE=$withval if test $LIBINT_ALIGN_SIZE -lt 1; then AC_MSG_ERROR([Invalid alignment: $LIBINT_ALIGN_SIZE]) fi fi ] ) if test "X$LIBINT_ALIGN_SIZE" != "Xdefault"; then AC_MSG_RESULT([will use custom memory alignment: $LIBINT_ALIGN_SIZE * sizeof(LIBINT2_REALTYPE)]) else LIBINT_ALIGN_SIZE=0 fi AC_DEFINE_UNQUOTED(LIBINT2_ALIGN_SIZE,[$LIBINT_ALIGN_SIZE]) else # no posix_memalign = death echo "did not find posix_memalign ... this SHOULD NOT happen. Cannot proceed." exit 1 fi dnl ------------------ Check for real type. If given, check if it is usable ----------------------- AC_ARG_WITH(real-type, [ --with-real-type Compute all integrals using the given real type.], [ AC_DEFINE_UNQUOTED(LIBINT2_REALTYPE,[$withval]) libint_user_defined_real=$withval AC_MSG_RESULT([Using real type: $withval]) ], [ AC_DEFINE_UNQUOTED(LIBINT2_REALTYPE,[double]) ] ) # extra includes may be needed in that case! if test "X$libint_user_defined_real" != "X"; then copy_CXX=$CXX copy_CXXFLAGS=$CXXFLAGS CXXFLAGS="$CXXFLAGS -Iinclude" AC_ARG_WITH(real-type-includes, [ --with-real-type-includes Additional includes necessary to use the real type (default: none).], [ AC_DEFINE_UNQUOTED(LIBINT2_REALTYPE_INCLUDES,"$withval") libint_user_defined_real_includes=$withval ] ) AC_MSG_CHECKING([if Libint real type is usable]) AC_COMPILE_IFELSE( [AC_LANG_PROGRAM( [[#include $libint_user_defined_real_includes ]], [[ $libint_user_defined_real x1; $libint_user_defined_real x2 = 2.0; $libint_user_defined_real x3 = x2; $libint_user_defined_real x4 = x2 + x3; $libint_user_defined_real x5 = x2 - x3; $libint_user_defined_real x6 = x2 * x3; $libint_user_defined_real x7 = 2 * x2; $libint_user_defined_real x8 = x2 * 3; x6 += x2 * x3; x7 -= 3 * x3; ]] ) ], [AC_MSG_RESULT([yes]) ], [AC_MSG_RESULT([no]) AC_MSG_ERROR([[Libint real type is not usable, perhaps extra -I directories or extra #include's are needed?]]) ] ) CXXFLAGS="$copy_CXXFLAGS" fi CPPFLAGS="$CPPFLAGS" \ LD="$LD" LDFLAGS="$LDFLAGS" LIBS="-lm $LIBS $FLIBS" \ LN_S="$LN_S" NM="$NM" RANLIB="$RANLIB" dnl --------- expand some variables ----------- DATADIR_ABSOLUTE=`eval echo $datarootdir`/libint/$LIBINT_VERSION echo $DATADIR_ABSOLUTE AC_SUBST(DATADIR_ABSOLUTE) dnl --------- Check for documentation tools --------- AC_PATH_PROG(DOXYGEN,doxygen,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(PDFLATEX,pdflatex,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(PSLATEX,pslatex,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(DVIPS,dvips,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(LATEX,latex,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(LATEX2HTML,latex2html,,$PATH:/usr/local/bin:/opt/local/bin) AC_PATH_PROG(BIBTEX,bibtex,,$PATH:/usr/local/bin:/opt/local/bin) AC_CHECK_PROGS(PYTHON,python python3 python2 python2.7,python) dnl --------- Shared library configuration. --------- dnl by default make only static libraries LT_INIT([disable-shared]) LT_LANG([C++]) OBJSUF=lo LIBSUF=la ENABLESHARED=yes AC_SUBST(ENABLESHARED) AC_CONFIG_FILES(MakeVars MakeRules MakeSuffixRules doc/Makefile include/libint2/basis.h libint2.pc) dnl --------- Done! --------- AC_OUTPUT libint-2.3.0-beta.3/external/000077500000000000000000000000001303576675600157135ustar00rootroot00000000000000libint-2.3.0-beta.3/external/boost.tar.gz000066400000000000000000005721611303576675600202040ustar00rootroot00000000000000‹1[UìýksÜ8—% 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®LÆÑ5è ®q) ós?ºŠ–’~™.4åñ~øÁW3³½¬±©ncÿ‡UíLc_<¡ÞÈZüäºë-ëP•#¿è@úÿî¨?Êÿ†Aèæk9ä«Qõ«ÐËŠ¾´uN¿<<=Î>Oÿxšyçߣ¿¥z‚Oêò¡è&åõ(Q%ý¯}ßKïw“Îíböuþ(JùáûZLáCPqàzÂwó™‡Hö7×OŸEÇ8]ÒzE¬+¤ô¢$‹é⻹Ãî@ÿóÜͬÐ*libint-2.3.0-beta.3/include/000077500000000000000000000000001303576675600155145ustar00rootroot00000000000000libint-2.3.0-beta.3/include/libint2.h000066400000000000000000000034311303576675600172310ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_header_ #define _libint2_header_ #define LIBINT_T_SS_EREP_SS(mValue) _aB_s___0__s___1___TwoPRep_s___0__s___1___Ab__up_##mValue #define LIBINT_T_SS_Km1G12_SS(mValue) _aB_s___0__s___1___r12_minus_1_g12_s___0__s___1___Ab__up_##mValue #define LIBINT_T_SS_K0G12_SS_0 _aB_s___0__s___1___r12_0_g12_s___0__s___1___Ab__up_0 #define LIBINT_T_SS_K2G12_SS_0 _aB_s___0__s___1___r12_2_g12_s___0__s___1___Ab__up_0 #define LIBINT_T_SS_K4G12_SS_0 _aB_s___0__s___1___r12_4_g12_s___0__s___1___Ab__up_0 #define LIBINT_T_S_OVERLAP_S _aB_s___0___Overlap_s___0___Ab__up_ #define LIBINT_T_S_KINETIC_S _aB_s___0___Kinetic_s___0___Ab__up_ #define LIBINT_T_S_ELECPOT_S(mValue) _aB_s___0___ElecPot_s___0___Ab__up_##mValue #include #include #include #if defined(__cplusplus) # include namespace libint2 { typedef LIBINT2_REALTYPE realvec_t; typedef libint2::vector_traits::value_type real_t; }; /* namespace libint2 */ #endif /* C++ only */ #endif /* header guard */ #include "libint2_iface.h" libint-2.3.0-beta.3/include/libint2.hpp000066400000000000000000000014571303576675600175770ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2015 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_cpp_header_ #define _libint2_cpp_header_ #include #endif /* header guard */ libint-2.3.0-beta.3/include/libint2/000077500000000000000000000000001303576675600170575ustar00rootroot00000000000000libint-2.3.0-beta.3/include/libint2/atom.h000066400000000000000000000117561303576675600202020ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_atom_h_ #define _libint2_src_lib_libint_atom_h_ #include #if LIBINT2_CPLUSPLUS_STD < 2011 # error "libint2/atom.h requires C++11 support" #endif #include #include #include #include #include #include namespace libint2 { struct Atom { int atomic_number; double x, y, z; }; namespace { bool strcaseequal(const std::string& a, const std::string& b) { return a.size() == b.size() && std::equal(a.begin(), a.end(), b.begin(), [](char a, char b) {return ::tolower(a) == ::tolower(b);} ); } } namespace constants { /// the 2014 CODATA reference set, available at DOI 10.1103/RevModPhys.88.035009 struct codata_2014 { static constexpr double bohr_to_angstrom = 0.52917721067; static constexpr double angstrom_to_bohr = 1 / bohr_to_angstrom; }; /// the 2010 CODATA reference set, available at DOI 10.1103/RevModPhys.84.1527 struct codata_2010 { static constexpr double bohr_to_angstrom = 0.52917721092; static constexpr double angstrom_to_bohr = 1 / bohr_to_angstrom; }; } // namespace constants /// reads the list of atoms from a file in the standard XYZ format supported /// by most chemistry software (see the Wikipedia /// page) /// \param is[in] the std::istream object from which the data will be read /// \param bohr_to_angstrom[in] the conversion factor from Bohr (atomic unit /// of length; Libint uses atomic units throughout) to angstrom (in which /// the Cartesian coordinates are given in the XYZ file). The default is /// the 2010 CODATA value given by the /// libint2::constants::codata_2010::bohr_to_angstrom /// constant. /// \return a std::vector of Atom objects /// \throw std::runtime_error if cannot parse the contents of \c is inline std::vector read_dotxyz( std::istream& is, const double bohr_to_angstrom = constants::codata_2010::bohr_to_angstrom) { const double angstrom_to_bohr = 1 / bohr_to_angstrom; // first line = # of atoms size_t natom; is >> natom; // read off the rest of first line and discard std::string rest_of_line; std::getline(is, rest_of_line); // second line = comment std::string comment; std::getline(is, comment); // rest of lines are atoms std::vector atoms(natom); for (auto i = 0; i < natom; i++) { // read line std::string line; std::getline(is, line); std::istringstream iss(line); // then parse ... this handles "extended" XYZ formats std::string element_symbol; double x, y, z; iss >> element_symbol >> x >> y >> z; // .xyz files report element labels, hence convert to atomic numbers int Z = -1; using libint2::chemistry::element_info; for(const auto& e: element_info) { if (strcaseequal(e.symbol, element_symbol)) { Z = e.Z; break; } } if (Z == -1) { std::ostringstream oss; oss << "read_dotxyz: element symbol \"" << element_symbol << "\" is not recognized" << std::endl; throw std::runtime_error(oss.str().c_str()); } atoms[i].atomic_number = Z; // .xyz files report Cartesian coordinates in angstroms; convert to bohr atoms[i].x = x * angstrom_to_bohr; atoms[i].y = y * angstrom_to_bohr; atoms[i].z = z * angstrom_to_bohr; } return atoms; } /// converts a vector of Atoms to a vector of point charges std::vector>> inline make_point_charges(const std:: vector< libint2::Atom>& atoms) { std::vector>> q(atoms.size()); for (const auto& atom : atoms) { q.emplace_back(static_cast(atom.atomic_number), std::array{{atom.x, atom.y, atom.z}}); } return q; } } // namespace libint2 #endif /* _libint2_src_lib_libint_atom_h_ */ libint-2.3.0-beta.3/include/libint2/basis.h.in000066400000000000000000000416131303576675600207430ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_basis_h_ #define _libint2_src_lib_libint_basis_h_ #include #if LIBINT2_CPLUSPLUS_STD < 2011 # error "libint2/basis.h requires C++11 support" #endif #include #include #include #include #include #include #include #include #include #include #include namespace libint2 { /// BasisSet is a slightly decorated \c std::vector of \c libint2::Shell objects. class BasisSet : public std::vector { public: BasisSet() : name_(""), nbf_(-1), max_nprim_(0), max_l_(-1) {} BasisSet(const BasisSet&) = default; BasisSet(BasisSet&& other) : std::vector(std::move(other)), name_(std::move(other.name_)), nbf_(other.nbf_), max_nprim_(other.max_nprim_), max_l_(other.max_l_), shell2bf_(std::move(other.shell2bf_)) { } ~BasisSet() = default; BasisSet& operator=(const BasisSet&) = default; /// Construct from basis set name and vector of atoms /** * @param name basis set name * @param atoms \c std::vector of Atom objects * \note All atoms receive the same basis set * \note \c name will be "canonicalized" using BasisSet::canonicalize(name) to * produce the file name where the basis will be sought. This file needs to contain * the basis set definition in Gaussian94 format (see \c lib/basis directory for examples). * The file will be searched in the following directories (in decreasing order of preference) *

    *
  1. specified by LIBINT_DATA_PATH environmental variable, if defined
  2. *
  3. specified by DATADIR macro variable, if defined
  4. *
  5. specified by SRCDATADIR macro variable, if defined
  6. *
  7. hardwired to directory \c @DATADIR_ABSOLUTE@/basis
  8. *
*/ BasisSet(std::string name, const std::vector& atoms) : name_(std::move(name)) { // read in the library file contents std::string basis_lib_path = data_path(); auto canonical_name = canonicalize_name(name_); // some basis sets use cartesian d shells by convention, the convention is taken from Gaussian09 auto force_cartesian_d = gaussian_cartesian_d_convention(canonical_name); // parse the name into components std::vector basis_component_names = decompose_name_into_components(canonical_name); // ref_shells[component_idx][Z] => vector of Shells std::vector>> component_basis_sets; component_basis_sets.reserve(basis_component_names.size()); // read in ALL basis set components for(const auto& basis_component_name: basis_component_names) { auto file_dot_g94 = basis_lib_path + "/" + basis_component_name + ".g94"; // use same cartesian_d convention for all components! component_basis_sets.emplace_back(read_g94_basis_library(file_dot_g94, force_cartesian_d)); } // for each atom find the corresponding basis components for(auto a=0; apush_back(std::move(s)); this->back().move({{atoms[a].x, atoms[a].y, atoms[a].z}}); } // shell loop } // basis component loop } // atom loop init(); } /// forces solid harmonics/Cartesian Gaussians /// @param solid if true, force all shells with L>1 to be solid harmonics, otherwise force all shells to Cartesian void set_pure(bool solid) { for(auto& s: *this) { s.contr[0].pure = solid; } init(); } /// @return the number of basis functions in the basis; -1 if uninitialized long nbf() const { return nbf_; } /// @return the maximum number of primitives in a contracted Shell, i.e. maximum contraction length; 0 if uninitialized size_t max_nprim() const { return max_nprim_; } /// @return the maximum angular momentum of a contraction; -1 if uninitialized long max_l() const { return max_l_; } /// @return the map from shell index to index of the first basis function from this shell /// \note basis functions are ordered as shells, i.e. shell2bf[i] >= shell2bf[j] iff i >= j const std::vector& shell2bf() const { return shell2bf_; } /// Computes the map from shells to the corresponding atoms in \c atoms. If no atom matches the origin of a shell, it is mapped to -1. /// @note coordinates must match \em exactly , i.e. shell2atom[k] == l iff atoms[l].x == *this[k].O[0] && atoms[l].y == *this[k].O[1] && atoms[l].z == *this[k].O[2] /// @return the map from shell index to the atom in the list \c atoms that coincides with its origin; std::vector shell2atom(const std::vector& atoms) const { std::vector result; result.reserve(size()); for(const auto& s: *this) { auto a = std::find_if(atoms.begin(), atoms.end(), [&s](const Atom& a){ return s.O[0] == a.x && s.O[1] == a.y && s.O[2] == a.z; } ); result.push_back( a != atoms.end() ? a - atoms.begin() : -1); } return result; } private: std::string name_; long nbf_; size_t max_nprim_; int max_l_; std::vector shell2bf_; void init() { nbf_ = nbf(*this); max_nprim_ = max_nprim(*this); max_l_ = max_l(*this); shell2bf_ = compute_shell2bf(*this); } struct canonicalizer { char operator()(char c) { char cc = ::tolower(c); switch (cc) { case '/': cc = 'I'; break; } return cc; } }; static std::string canonicalize_name(const std::string& name) { auto result = name; std::transform(name.begin(), name.end(), result.begin(), BasisSet::canonicalizer()); return result; } // see http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm bool gaussian_cartesian_d_convention(const std::string& canonical_name) { // 3-21??g??, 4-31g?? if (canonical_name.find("3-21") == 0 || canonical_name.find("4-31g") == 0) return true; // 6-31??g?? but not 6-311 OR 6-31g() if (canonical_name.find("6-31") == 0 && canonical_name[4] != '1') { // to exclude 6-31??g() find the g, then check the next character auto g_pos = canonical_name.find('g'); if (g_pos == std::string::npos) // wtf, I don't even know what this is, assume spherical d is OK return false; if (g_pos+1 == canonical_name.size()) // 6-31??g uses cartesian d return true; if (canonical_name[g_pos+1] == '*') // 6-31??g*? uses cartesian d return true; } return false; } /// decompose basis set name into components std::vector decompose_name_into_components(std::string name) { std::vector component_names; // aug-cc-pvxz* = cc-pvxz* + augmentation-... , except aug-cc-pvxz-cabs if ( (name.find("aug-cc-pv") == 0) && (name.find("cabs")==std::string::npos) ) { std::string base_name = name.substr(4); component_names.push_back(base_name); component_names.push_back(std::string("augmentation-") + base_name); } else component_names.push_back(name); return component_names; } /** determines the path to the data directory, as follows: *
    *
  1. specified by LIBINT_DATA_PATH environmental variable, if defined
  2. *
  3. specified by DATADIR macro variable, if defined
  4. *
  5. specified by SRCDATADIR macro variable, if defined
  6. *
  7. hardwired to directory \c @DATADIR_ABSOLUTE@/basis
  8. *
* @throw std::runtime_error if the path is not valid, or cannot be determined * @return valid path to the data directory */ static std::string data_path() { std::string path; const char* data_path_env = getenv("LIBINT_DATA_PATH"); if (data_path_env) { path = data_path_env; } else { #if defined(DATADIR) path = std::string{DATADIR}; #elif defined(SRCDATADIR) path = std::string{SRCDATADIR}; #else path = std::string("@DATADIR_ABSOLUTE@") + std::string("/basis"); #endif } // validate path bool error = true; if (not path.empty()) { struct stat sb; error = (::stat(path.c_str(), &sb) == -1); error = error && not S_ISDIR(sb.st_mode); } if (error) { std::ostringstream oss; oss << "BasisSet::data_path(): path \"" << path << "\" is not valid"; throw std::runtime_error(oss.str()); } return path; } /// converts fortran scientific-notation floats that use d/D instead of e/E in \c str /// @param[in,out] str string in which chars 'd' and 'D' are replaced with 'e' and 'E', /// respectively static void fortran_dfloats_to_efloats(std::string& str) { for(auto& ch: str) { if (ch == 'd') ch = 'e'; if (ch == 'D') ch = 'E'; } } public: /** reads in all basis sets from a Gaussian94-formatted basis set file (see https://bse.pnl.gov/bse/portal) * @param[in] file_dot_g94 file name * @param[in] force_cartesian_d force use of Cartesian d shells, if true * @param[in] locale_name specifies the locale to use * @throw std::runtime_error if the path is not valid, or cannot be determined * @return vector of basis sets for each element * @warning the included library basis sets should be parsed using POSIX locale */ static std::vector> read_g94_basis_library(std::string file_dot_g94, bool force_cartesian_d = false, std::string locale_name = std::string("POSIX")) { std::locale locale(locale_name.c_str()); // TODO omit c_str() with up-to-date stdlib std::cout << "Will read basis set from " << file_dot_g94 << std::endl; std::ifstream is(file_dot_g94); is.imbue(locale); if (not is.good()) { std::ostringstream oss; oss << "BasisSet::read_g94_basis_library(): could not open \"" << file_dot_g94 << "\"" << std::endl; throw std::runtime_error(oss.str()); } std::vector> ref_shells(118); // 118 = number of chemical elements std::string line, rest; // skip till first basis while(std::getline(is, line) && line != "****") { } #define LIBINT2_LINE_TO_STRINGSTREAM(line) \ std::istringstream iss(line); \ iss.imbue(locale); size_t Z; auto nextbasis = true, nextshell = false; // read lines till end while(std::getline(is, line)) { // skipping empties and starting with '!' (the comment delimiter) if (line.empty() || line[0] == '!') continue; if (line == "****") { nextbasis = true; nextshell = false; continue; } if (nextbasis) { nextbasis = false; LIBINT2_LINE_TO_STRINGSTREAM(line); std::string elemsymbol; iss >> elemsymbol >> rest; bool found = false; using libint2::chemistry::element_info; for(const auto& e: element_info) { if (strcaseequal(e.symbol, elemsymbol)) { Z = e.Z; found = true; break; } } if (not found) { std::ostringstream oss; oss << "in file " << file_dot_g94 << " found G94 basis set for element symbol \"" << elemsymbol << "\", not found in Periodic Table."; throw std::runtime_error(oss.str()); } nextshell = true; continue; } if (nextshell) { LIBINT2_LINE_TO_STRINGSTREAM(line); std::string amlabel; unsigned nprim; iss >> amlabel >> nprim >> rest; if (amlabel != "SP" && amlabel != "sp") { assert(amlabel.size() == 1); auto l = Shell::am_symbol_to_l(amlabel[0]); std::vector exps; std::vector coeffs; for(auto p = 0; p!=nprim; ++p) { while(std::getline(is, line) && (line.empty() || line[0] == '!')) {} fortran_dfloats_to_efloats(line); LIBINT2_LINE_TO_STRINGSTREAM(line); double e, c; iss >> e >> c; exps.emplace_back(e); coeffs.emplace_back(c); } auto pure = force_cartesian_d ? (l>2) : (l>1); ref_shells[Z].push_back( libint2::Shell{ exps, { {l, pure, coeffs} }, {{0.0, 0.0, 0.0}} } ); } else { // split the SP shells std::vector exps; std::vector coeffs_s, coeffs_p; for(auto p = 0; p!=nprim; ++p) { while(std::getline(is, line) && (line.empty() || line[0] == '!')) {} fortran_dfloats_to_efloats(line); LIBINT2_LINE_TO_STRINGSTREAM(line); double e, c1, c2; iss >> e >> c1 >> c2; exps.emplace_back(e); coeffs_s.emplace_back(c1); coeffs_p.emplace_back(c2); } ref_shells[Z].push_back( libint2::Shell{exps, { {0, false, coeffs_s} }, {{0.0, 0.0, 0.0}} } ); ref_shells[Z].push_back( libint2::Shell{ exps, { {1, false, coeffs_p} }, {{0.0, 0.0, 0.0}} } ); } } } #undef LIBINT2_LINE_TO_STRINGSTREAM return ref_shells; } static size_t nbf(const std::vector& shells) { size_t n = 0; for (const auto& shell: shells) n += shell.size(); return n; } static size_t max_nprim(const std::vector& shells) { size_t n = 0; for (auto shell: shells) n = std::max(shell.nprim(), n); return n; } static int max_l(const std::vector& shells) { int l = 0; for (auto shell: shells) for (auto c: shell.contr) l = std::max(c.l, l); return l; } static std::vector compute_shell2bf(const std::vector& shells) { std::vector result; result.reserve(shells.size()); size_t n = 0; for (auto shell: shells) { result.push_back(n); n += shell.size(); } return result; } }; // BasisSet } // namespace libint2 #endif /* _libint2_src_lib_libint_basis_h_ */ libint-2.3.0-beta.3/include/libint2/boys.h000066400000000000000000001720751303576675600202200ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ // prototype for the Boys function engines (Boys function = Fm(T)) // the Chebyshev extrapolation code is based on that by Frank Neese #ifndef _libint2_src_lib_libint_boys_h_ #define _libint2_src_lib_libint_boys_h_ #if defined(__cplusplus) #include #include #include #include #include #include #include #include #include #include // from now on at least C++11 is required by default #include #if LIBINT2_CPLUSPLUS_STD < 2011 # error "Libint2 C++ API requires C++11 support" #endif #include #include #if HAVE_LAPACK // use F77-type interface for now, switch to LAPACKE later extern "C" void dgesv_(const int* n, const int* nrhs, double* A, const int* lda, int* ipiv, double* b, const int* ldb, int* info); #endif namespace libint2 { /// holds tables of expensive quantities template class ExpensiveNumbers { public: ExpensiveNumbers(int ifac = -1, int idf = -1, int ibc = -1) { if (ifac >= 0) { fac.resize(ifac + 1); fac[0] = 1.0; for (int i = 1; i <= ifac; i++) { fac[i] = i * fac[i - 1]; } } if (idf >= 0) { df.resize(idf + 1); /* df[i] gives (i-1)!!, so that (-1)!! is defined... */ df[0] = 1.0; if (idf >= 1) df[1] = 1.0; if (idf >= 2) df[2] = 1.0; for (int i = 3; i <= idf; i++) { df[i] = (i - 1) * df[i - 2]; } } if (ibc >= 0) { bc_.resize((ibc+1)*(ibc+1)); std::fill(bc_.begin(), bc_.end(), Real(0)); bc.resize(ibc+1); bc[0] = &bc_[0]; for(int i=1; i<=ibc; ++i) bc[i] = bc[i-1] + (ibc+1); for(int i=0; i<=ibc; i++) bc[i][0] = 1.0; for(int i=0; i<=ibc; i++) for(int j=1; j<=i; ++j) bc[i][j] = bc[i][j-1] * Real(i-j+1) / Real(j); } for (int i = 0; i < 128; i++) { twoi1[i] = 1.0 / (Real(2.0) * i + Real(1.0)); ihalf[i] = Real(i) - Real(0.5); } } ~ExpensiveNumbers() { } std::vector fac; std::vector df; std::vector bc; // these quantitites are needed with indices <= mmax // 64 is sufficient to handle up to 4 center integrals with up to L=15 basis functions // but need higher values for Yukawa integrals ... Real twoi1[128]; /* 1/(2 i + 1); needed for downward recursion */ Real ihalf[128]; /* i - 0.5, needed for upward recursion */ private: std::vector bc_; }; #define _local_min_macro(a,b) ((a) > (b) ? (a) : (b)) /** Computes the Boys function, \f$ F_m (T) = \int_0^1 u^{2m} \exp(-T u^2) \, {\rm d}u \f$, * using single algorithm (asymptotic expansion). Slow for the sake of precision control. * Useful in two cases: *
    *
  • for reference purposes, if \c Real supports high/arbitrary precision, and
  • *
  • for moderate values of \f$ T \f$, if \c Real is a low-precision floating-point type. * N.B. FmEval_Reference2 , which can compute for all practical values of \f$ T \f$ and \f$ m \f$, is recommended * with standard \c Real types (\c double and \c float).
  • *
* * \note Precision is controlled heuristically, i.e. cannot be guaranteed mathematically; * will stop if absolute precision is reached, or precision of \c Real is exhausted. * It is important that \c std::numeric_limits is defined appropriately. * * @tparam Real the type to use for all floating-point computations. * Must be able to compute logarithm and exponential, i.e. * log(x) and exp(x), where x is Real, must be valid expressions. */ template struct FmEval_Reference { /// computes a single value of \f$ F_m(T) \f$ using MacLaurin series. static Real eval(Real T, size_t m, Real absolute_precision) { assert(m < 100); static const Real T_crit = std::numeric_limits::is_bounded == true ? -log( std::numeric_limits::min() * 100.5 / 2. ) : Real(0) ; if (std::numeric_limits::is_bounded && T > T_crit) throw std::overflow_error("FmEval_Reference::eval: Real lacks precision for the given value of argument T"); Real denom = (m + 0.5); Real term = 0.5 * exp(-T) / denom; Real old_term = 0.0; Real sum = term; //Real rel_error; Real epsilon; const Real relative_zero = std::numeric_limits::epsilon(); const Real absolute_precision_o_1000 = absolute_precision * 0.001; do { denom += 1.0; old_term = term; term = old_term * T / denom; sum += term; //rel_error = term / sum; // stop if adding a term smaller or equal to absolute_precision/1000 and smaller than relative_zero * sum // When sum is small in absolute value, the second threshold is more important epsilon = _local_min_macro(absolute_precision_o_1000, sum*relative_zero); } while (term > epsilon || old_term < term); return sum; } /// fills up an array of Fm(T) for m in [0,mmax] /// @param[out] Fm array to be filled in with the Boys function values, must be at least mmax+1 elements long /// @param[in] T the Boys function argument /// @param[in] mmax the maximum value of m for which Boys function will be computed; /// @param[in] absolute_precision the absolute precision to which to compute the result static void eval(Real* Fm, Real T, size_t mmax, Real absolute_precision) { // evaluate for mmax using MacLaurin series // it converges fastest for the largest m -> use it to compute Fmmax(T) // see JPC 94, 5564 (1990). for(size_t m=0; m<=mmax; ++m) Fm[m] = eval(T, m, absolute_precision); return; /** downward recursion does not maintain absolute precision, only relative precision, and cannot be used for T > 10 if (mmax > 0) { const Real T2 = 2.0 * T; const Real exp_T = exp(-T); for (int m = mmax - 1; m >= 0; m--) Fm[m] = (Fm[m + 1] * T2 + exp_T) / (2 * m + 1); } */ } }; /** Computes the Boys function, \$ F_m (T) = \int_0^1 u^{2m} \exp(-T u^2) \, {\rm d}u \$, * using multi-algorithm approach (upward precision for T>=30, and asymptotic summation for T<30). * This is slow and should be used for reference purposes, e.g. computing the interpolation tables. * Precision is not always guaranteed as it is limited by the precision of \c Real type. * When \c Real is \c double, can maintain 1e-14 precision for up to m=38 and 0<=T<=1e9 . * * @tparam Real the type to use for all floating-point computations. * Must be able to compute logarithm, exponential, square root, and error function, i.e. * log(x), exp(x), sqrt(x), and erf(x), where x is Real, must be valid expressions. */ template struct FmEval_Reference2 { /// fills up an array of Fm(T) for m in [0,mmax] /// @param[out] Fm array to be filled in with the Boys function values, must be at least mmax+1 elements long /// @param[in] t the Boys function argument /// @param[in] mmax the maximum value of m for which Boys function will be computed; /// @param[in] absolute_precision the absolute precision to which to compute the result static void eval(Real* Fm, Real t, size_t mmax, Real absolute_precision) { if (t < Real(30)) { FmEval_Reference::eval(Fm,t,mmax,absolute_precision); } else { const Real two_over_sqrt_pi{1.128379167095512573896158903121545171688101258657997713688171443421284936882986828973487320404214727}; const Real K = 1.0/two_over_sqrt_pi; auto t2 = 2*t; auto et = exp(-t); auto sqrt_t = sqrt(t); Fm[0] = K*erf(sqrt_t)/sqrt_t; if (mmax > 0) for(size_t m=0; m<=mmax-1; m++) { Fm[m+1] = ((2*m + 1)*Fm[m] - et)/(t2); } } } }; /** Computes the Boys function, \$ F_m (T) = \int_0^1 u^{2m} \exp(-T u^2) \, {\rm d}u \$, * using 7-th order Chebyshev interpolation. */ template class FmEval_Chebyshev7 { static const int ORDER = 7; //!, interpolation order static const int ORDERp1 = ORDER+1; //!< ORDER + 1 const Real T_crit; //!< critical value of T above which safe to use upward recusion Real delta; //!< interval size Real one_over_delta; //! 1/delta int mmax; //!< the maximum m that is tabulated ExpensiveNumbers numbers_; Real *c; /* the Chebyshev coefficients table, N by mmax*interpolation_order */ public: /// \param m_max maximum value of the Boys function index; set to -1 to skip initialization /// \param precision the desired precision FmEval_Chebyshev7(int m_max, double = 0.0) : T_crit(30.0), // this translates in appr. 1e-15 error in upward recursion, see the note below mmax(m_max), numbers_(14) { assert(mmax <= 63); if (m_max >= 0) init(); } ~FmEval_Chebyshev7() { if (mmax >= 0) { free(c); } } /// Singleton interface allows to manage the lone instance; adjusts max m values as needed in thread-safe fashion static const std::shared_ptr& instance(int m_max, double = 0.0) { // thread-safe per C++11 standard [6.7.4] static auto instance_ = std::shared_ptr{}; const bool need_new_instance = !instance_ || (instance_ && instance_->max_m() < m_max); if (need_new_instance) { auto new_instance = std::make_shared(m_max); instance_ = new_instance; // thread-safe } return instance_; } /// @return the maximum value of m for which the Boys function can be computed with this object int max_m() const { return mmax; } /// fills in Fm with computed Boys function values for m in [0,mmax] /// @param[out] Fm array to be filled in with the Boys function values, must be at least mmax+1 elements long /// @param[in] x the Boys function argument /// @param[in] mmax the maximum value of m for which Boys function will be computed; mmax must be <= the value returned by max_m inline void eval(Real* Fm, Real x, int m_max) const { // large T => use upward recursion // cost = 1 div + 1 sqrt + (1 + 2*(m-1)) muls if (x > T_crit) { const double one_over_x = 1.0/x; Fm[0] = 0.88622692545275801365 * sqrt(one_over_x); // see Eq. (9.8.9) in Helgaker-Jorgensen-Olsen if (m_max == 0) return; // this upward recursion formula omits - e^(-x)/(2x), which for x>T_crit is <1e-15 for (int i = 1; i <= m_max; i++) Fm[i] = Fm[i - 1] * numbers_.ihalf[i] * one_over_x; // see Eq. (9.8.13) return; } // --------------------------------------------- // small and intermediate arguments => interpolate Fm and (optional) downward recursion // --------------------------------------------- // which interval does this x fall into? const Real x_over_delta = x * one_over_delta; const int iv = int(x_over_delta); // the interval index const Real xd = x_over_delta - (Real)iv - 0.5; // this ranges from -0.5 to 0.5 const int m_min = 0; #if defined(__AVX__) const auto x2 = xd*xd; const auto x3 = x2*xd; const auto x4 = x2*x2; const auto x5 = x2*x3; const auto x6 = x3*x3; const auto x7 = x3*x4; libint2::simd::VectorAVXDouble x0vec(1., xd, x2, x3); libint2::simd::VectorAVXDouble x1vec(x4, x5, x6, x7); #endif // AVX const Real *d = c + (ORDERp1) * (iv * (mmax+1) + m_min); // ptr to the interpolation data for m=mmin int m = m_min; #if defined(__AVX__) if (m_max-m >=3) { const int unroll_size = 4; const int m_fence = (m_max + 2 - unroll_size); for(; m=1) { const int unroll_size = 2; const int m_fence = (m_max + 2 - unroll_size); for(; m::eval(x, m, 1e-15); // compute F(T) // if (abs(refvalue - Fm[m]) > 1e-10) { // std::cout << "T = " << x << " m = " << m << " cheb = " // << Fm[m] << " ref = " << refvalue << std::endl; // } // } } #endif } // eval() private: void init() { #include if (mmax > cheb_table_mmax) throw std::runtime_error( "FmEval_Chebyshev7::init() : requested mmax exceeds the " "hard-coded mmax"); if (T_crit != cheb_table_tmax) throw std::runtime_error( "FmEval_Chebyshev7::init() : boys_cheb7.h does not match " "FmEval_Chebyshev7"); delta = cheb_table_delta; one_over_delta = 1 / delta; const int N = cheb_table_nintervals; // get memory void* result; posix_memalign(&result, ORDERp1*sizeof(Real), (mmax + 1) * N * ORDERp1 * sizeof(Real)); c = static_cast(result); // copy contents of static table into c // need all intervals for (int iv = 0; iv < N; ++iv) { // but only values of m up to mmax std::copy(cheb_table[iv], cheb_table[iv]+(mmax+1)*ORDERp1, c+(iv*(mmax+1))*ORDERp1); } } }; // FmEval_Chebyshev7 #ifndef STATIC_OON #define STATIC_OON namespace { const double oon[] = {0.0, 1.0, 1.0/2.0, 1.0/3.0, 1.0/4.0, 1.0/5.0, 1.0/6.0, 1.0/7.0, 1.0/8.0, 1.0/9.0, 1.0/10.0, 1.0/11.0}; } #endif /** Computes the Boys function, \$ F_m (T) = \int_0^1 u^{2m} \exp(-T u^2) \, {\rm d}u \$, * using Taylor interpolation of up to 8-th order. * @tparam Real the type to use for all floating-point computations. Must support std::exp, std::pow, std::fabs, std::max, and std::floor. * @tparam INTERPOLATION_ORDER the interpolation order. The higher the order the less memory this object will need, but the computational cost will increase (usually very slightly) */ template class FmEval_Taylor { public: static const int max_interp_order = 8; static const bool INTERPOLATION_AND_RECURSION = false; // compute F_lmax(T) and then iterate down to F_0(T)? Else use interpolation only const double soft_zero_; /// Constructs the object to be able to compute Boys funcion for m in [0,mmax], with relative \c precision FmEval_Taylor(unsigned int mmax, Real precision) : soft_zero_(1e-6), cutoff_(precision), numbers_( INTERPOLATION_ORDER + 1, 2 * (mmax + INTERPOLATION_ORDER - 1)) { assert(mmax <= 63); const double sqrt_pi = std::sqrt(M_PI); /*--------------------------------------- We are doing Taylor interpolation with n=TAYLOR_ORDER terms here: error <= delT^n/(n+1)! ---------------------------------------*/ delT_ = 2.0 * std::pow(cutoff_ * numbers_.fac[INTERPOLATION_ORDER + 1], 1.0 / INTERPOLATION_ORDER); oodelT_ = 1.0 / delT_; max_m_ = mmax + INTERPOLATION_ORDER - 1; T_crit_ = new Real[max_m_ + 1]; /*--- m=0 is included! ---*/ max_T_ = 0; /*--- Figure out T_crit for each m and put into the T_crit ---*/ for (int m = max_m_; m >= 0; --m) { /*------------------------------------------ Damped Newton-Raphson method to solve T^{m-0.5}*exp(-T) = epsilon*Gamma(m+0.5) The solution is the max T for which to do the interpolation ------------------------------------------*/ double T = -log(cutoff_); const double egamma = cutoff_ * sqrt_pi * numbers_.df[2 * m] / std::pow(2.0, m); double T_new = T; double func; do { const double damping_factor = 0.2; T = T_new; /* f(T) = the difference between LHS and RHS of the equation above */ func = std::pow(T, m - 0.5) * std::exp(-T) - egamma; const double dfuncdT = ((m - 0.5) * std::pow(T, m - 1.5) - std::pow(T, m - 0.5)) * std::exp(-T); /* f(T) has 2 roots and has a maximum in between. If f'(T) > 0 we are to the left of the hump. Make a big step to the right. */ if (dfuncdT > 0.0) { T_new *= 2.0; } else { /* damp the step */ double deltaT = -func / dfuncdT; const double sign_deltaT = (deltaT > 0.0) ? 1.0 : -1.0; const double max_deltaT = damping_factor * T; if (std::fabs(deltaT) > max_deltaT) deltaT = sign_deltaT * max_deltaT; T_new = T + deltaT; } if (T_new <= 0.0) { T_new = T / 2.0; } } while (std::fabs(func / egamma) >= soft_zero_); T_crit_[m] = T_new; const int T_idx = (int) std::floor(T_new / delT_); max_T_ = std::max(max_T_, T_idx); } // allocate the grid (see the comments below) { const int nrow = max_T_ + 1; const int ncol = max_m_ + 1; grid_ = new Real*[nrow]; grid_[0] = new Real[nrow * ncol]; //std::cout << "Allocated interpolation table of " << nrow * ncol << " reals" << std::endl; for (int r = 1; r < nrow; ++r) grid_[r] = grid_[r - 1] + ncol; } /*------------------------------------------------------- Tabulate the gamma function from t=delT to T_crit[m]: 1) include T=0 though the table is empty for T=0 since Fm(0) is simple to compute -------------------------------------------------------*/ /*--- do the mmax first ---*/ for (int T_idx = max_T_; T_idx >= 0; --T_idx) { const double T = T_idx * delT_; libint2::FmEval_Reference2::eval(grid_[T_idx], T, max_m_, 1e-100); } } ~FmEval_Taylor() { delete[] T_crit_; delete[] grid_[0]; delete[] grid_; } /// Singleton interface allows to manage the lone instance; /// adjusts max m and precision values as needed in thread-safe fashion static const std::shared_ptr& instance(unsigned int mmax, Real precision) { // thread-safe per C++11 standard [6.7.4] static auto instance_ = std::shared_ptr{}; const bool need_new_instance = !instance_ || (instance_ && (instance_->max_m() < mmax || instance_->precision() > precision)); if (need_new_instance) { auto new_instance = std::make_shared(mmax, precision); instance_ = new_instance; // thread-safe } return instance_; } /// @return the maximum value of m for which this object can compute the Boys function int max_m() const { return max_m_ - INTERPOLATION_ORDER + 1; } /// @return the precision with which this object can compute the Boys function Real precision() const { return cutoff_; } /// computes Boys function values with m index in range [0,mmax] /// @param[out] Fm array to be filled in with the Boys function values, must be at least mmax+1 elements long /// @param[in] x the Boys function argument /// @param[in] mmax the maximum value of m for which Boys function will be computed; /// it must be <= the value returned by max_m() (this is not checked) void eval(Real* Fm, Real T, int mmax) const { const double sqrt_pio2 = 1.2533141373155002512; const double two_T = 2.0 * T; // stop recursion at mmin const int mmin = INTERPOLATION_AND_RECURSION ? mmax : 0; /*------------------------------------- Compute Fm(T) from mmax down to mmin -------------------------------------*/ const bool use_upward_recursion = true; if (use_upward_recursion) { // if (T > 30.0) { if (T > T_crit_[0]) { const double one_over_x = 1.0/T; Fm[0] = 0.88622692545275801365 * sqrt(one_over_x); // see Eq. (9.8.9) in Helgaker-Jorgensen-Olsen if (mmax == 0) return; // this upward recursion formula omits - e^(-x)/(2x), which for x>T_crit is <1e-15 for (int i = 1; i <= mmax; i++) Fm[i] = Fm[i - 1] * numbers_.ihalf[i] * one_over_x; // see Eq. (9.8.13) return; } } // since Tcrit grows with mmax, this condition only needs to be determined once if (T > T_crit_[mmax]) { double pow_two_T_to_minusjp05 = std::pow(two_T, -mmax - 0.5); for (int m = mmax; m >= mmin; --m) { /*--- Asymptotic formula ---*/ Fm[m] = numbers_.df[2 * m] * sqrt_pio2 * pow_two_T_to_minusjp05; pow_two_T_to_minusjp05 *= two_T; } } else { const int T_ind = (int) (0.5 + T * oodelT_); const Real h = T_ind * delT_ - T; const Real* F_row = grid_[T_ind] + mmin; #if defined (__AVX__) libint2::simd::VectorAVXDouble h0123, h4567; if (INTERPOLATION_ORDER == 3 || INTERPOLATION_ORDER == 7) { const double h2 = h*h*oon[2]; const double h3 = h2*h*oon[3]; h0123 = libint2::simd::VectorAVXDouble (1.0, h, h2, h3); if (INTERPOLATION_ORDER == 7) { const double h4 = h3*h*oon[4]; const double h5 = h4*h*oon[5]; const double h6 = h5*h*oon[6]; const double h7 = h6*h*oon[7]; h4567 = libint2::simd::VectorAVXDouble (h4, h5, h6, h7); } } // libint2::simd::VectorAVXDouble h0123(1.0); // libint2::simd::VectorAVXDouble h4567(1.0); #endif int m = mmin; if (mmax-m >=1) { const int unroll_size = 2; const int m_fence = (mmax + 2 - unroll_size); for(; m=1; --i) { total0 = oon[i]*h*(F_row[i] + total0); total1 = oon[i]*h*(F_row[i+1] + total1); } Fm[m] = F_row[0] + total0; Fm[m+1] = F_row[1] + total1; #if defined(__AVX__) } #endif } } // unroll_size = 2 if (m<=mmax) { // unroll_size = 1 #if defined(__AVX__) if (INTERPOLATION_ORDER == 3 || INTERPOLATION_ORDER == 7) { libint2::simd::VectorAVXDouble fr0123; fr0123.load(F_row); if (INTERPOLATION_ORDER == 7) { libint2::simd::VectorAVXDouble fr4567; fr4567.load(F_row+4); // libint2::simd::VectorSSEDouble fm = horizontal_add(fr0123*h0123, fr4567*h4567); // Fm[m] = horizontal_add(fm); Fm[m] = horizontal_add(fr0123*h0123 + fr4567*h4567); } else { // INTERPOLATION_ORDER == 3 Fm[m] = horizontal_add(fr0123*h0123); } } else { #endif Real total = 0.0; for(int i=INTERPOLATION_ORDER; i>=1; --i) { total = oon[i]*h*(F_row[i] + total); } Fm[m] = F_row[0] + total; #if defined(__AVX__) } #endif } // unroll_size = 1 // check against the reference value // if (false) { // double refvalue = FmEval_Reference2::eval(T, mmax, 1e-15); // compute F(T) with m=mmax // if (abs(refvalue - Fm[mmax]) > 1e-14) { // std::cout << "T = " << T << " m = " << mmax << " cheb = " // << Fm[mmax] << " ref = " << refvalue << std::endl; // } // } } // if T < T_crit /*------------------------------------ And then do downward recursion in j ------------------------------------*/ if (INTERPOLATION_AND_RECURSION && mmin > 0) { const Real exp_mT = std::exp(-T); for (int m = mmin - 1; m >= 0; --m) { Fm[m] = (exp_mT + two_T * Fm[m+1]) * numbers_.twoi1[m]; } } } private: Real **grid_; /* Table of "exact" Fm(T) values. Row index corresponds to values of T (max_T+1 rows), column index to values of m (max_m+1 columns) */ Real delT_; /* The step size for T, depends on cutoff */ Real oodelT_; /* 1.0 / delT_, see above */ Real cutoff_; /* Tolerance cutoff used in all computations of Fm(T) */ int max_m_; /* Maximum value of m in the table, depends on cutoff and the number of terms in Taylor interpolation */ int max_T_; /* Maximum index of T in the table, depends on cutoff and m */ Real *T_crit_; /* Maximum T for each row, depends on cutoff; for a given m and T_idx <= max_T_idx[m] use Taylor interpolation, for a given m and T_idx > max_T_idx[m] use the asymptotic formula */ ExpensiveNumbers numbers_; /** * Power series estimate of the error introduced by replacing * \f$ F_m(T) = \int_0^1 \exp(-T t^2) t^{2 m} \, \mathrm{d} t \f$ with analytically * integrable \f$ \int_0^\infty \exp(-T t^2) t^{2 m} \, \mathrm{d} t = \frac{(2m-1)!!}{2^{m+1}} \sqrt{\frac{\pi}{T^{2m+1}}} \f$ * @param m * @param T * @return the error estimate */ static double truncation_error(unsigned int m, double T) { const double m2= m * m; const double m3= m2 * m; const double m4= m2 * m2; const double T2= T * T; const double T3= T2 * T; const double T4= T2 * T2; const double T5= T2 * T3; const double result = exp(-T) * (105 + 16*m4 + 16*m3*(T - 8) - 30*T + 12*T2 - 8*T3 + 16*T4 + 8*m2*(43 - 9*T + 2*T2) + 4*m*(-88 + 23*T - 8*T2 + 4*T3))/(32*T5); return result; } /** * Leading-order estimate of the error introduced by replacing * \f$ F_m(T) = \int_0^1 \exp(-T t^2) t^{2 m} \, \mathrm{d} t \f$ with analytically * integrable \f$ \int_0^\infty \exp(-T t^2) t^{2 m} \, \mathrm{d} t = \frac{(2m-1)!!}{2^{m+1}} \sqrt{\frac{\pi}{T^{2m+1}}} \f$ * @param m * @param T * @return the error estimate */ static double truncation_error(double T) { const double result = exp(-T) /(2*T); return result; } }; ////////////////////////////////////////////////////////// /// core integral for Yukawa and exponential interactions ////////////////////////////////////////////////////////// #if 0 /** * Evaluates core integral for the Yukawa potential \f$ \exp(- \zeta r) / r \f$ * @tparam Real real type */ template struct YukawaGmEval { static const int mmin = -1; /// YukawaGmEval(unsigned int mmax, Real precision) : mmax_(mmax), precision_(precision), numbers_(), Gm_0_U_(256) // should be enough to hold up to G_{255}(0,U) { } unsigned int max_m() const { return mmax; } /// @return the precision with which this object can compute the result Real precision() const { return precision_; } /// void eval_yukawa(Real* Gm, Real T, Real U, size_t mmax, Real absolute_precision) { assert(false); // not yet implemented } /// void eval_slater(Real* Gm, Real T, Real U, size_t mmax, Real absolute_precision) { assert(false); // not yet implemented } /// Scheme 1 of Ten-no: upward recursion from \f$ G_{-1} (T,U) \f$ and \f$ G_0 (T,U) \f$ /// T must be non-zero! /// @param[out] Gm \f$ G_m(T,U), m=-1..mmax \f$ static void eval_yukawa_s1(Real* Gm, Real T, Real U, size_t mmax) { Real G_m1; const Real sqrt_U = sqrt(U); const Real sqrt_T = sqrt(T); const Real oo_sqrt_T = 1 / sqrt_T; const Real oo_sqrt_U = 1 / sqrt_U; const Real exp_mT = exp(-T); const Real kappa = sqrt_U - sqrt_T; const Real lambda = sqrt_U + sqrt_T; const Real sqrtPi_over_4(0.44311346272637900682454187083528629569938736403060); const Real pfac = sqrtPi_over_4 * exp_mT; const Real erfc_k = exp(kappa*kappa) * (1 - erf(kappa)); const Real erfc_l = exp(lambda*lambda) * (1 - erf(lambda)); Gm[0] = pfac * (erfc_k + erfc_l) * oo_sqrt_U; Gm[1] = pfac * (erfc_k - erfc_l) * oo_sqrt_T; if (mmax > 0) { // first application of URR const Real oo_two_T = 0.5 / T; const Real two_U = 2.0 * U; for(unsigned int m=1, two_m_minus_1=1; m<=mmax; ++m, two_m_minus_1+=2) { Gm[m+1] = oo_two_T * ( two_m_minus_1 * Gm[m] + two_U * Gm[m-1] - exp_mT); } } return; } /// Scheme 2 of Ten-no: /// - evaluate G_m(0,U) for m = mmax ... mmax+n, where n is the number of terms in Maclaurin expansion /// how? see eval_yukawa_Gm0U /// - then MacLaurin expansion for \f$ G_{m_{\rm max}}(T,U) \f$ and \f$ G_{m_{\rm max}-1}(T,U) \f$ /// - then downward recursion /// @param[out] Gm \f$ G_m(T,U), m=-1..mmax \f$ void eval_yukawa_s2(Real* Gm, Real T, Real U, size_t mmax) { // TODO estimate the number of expansion terms for the given precision const int expansion_order = 60; eval_yukawa_Gm0U(Gm_0_U_, U, mmax - 1 + expansion_order); // Maclaurin // downward recursion //Gm[m + 1] = 1/(2 U) (E^-T - (2 m + 3) Gm[[m + 2]] + 2 T Gm[[m + 3]]) const Real one_over_twoU = 0.5 / U; const Real one_over_twoU = 2.0 * T; const Real exp_mT = exp(-T); for(int m=mmax-2; m>=-1; --m) Gm[m] = one_over_twoU (exp_mT - numbers_.twoi1[m+1] * Gm[m+1] + twoT Gm[m+2]) // testing ... std::copy(Gm_0_U_.begin()+1, Gm_0_U_.begin()+mmax+2, Gm); return; } /// Scheme 3 of Ten-no: /// - evaluate G_m(0,U) for m = 0 ... mmax+n, where n is the max order of terms in Maclaurin expansion /// how? see eval_yukawa_Gm0U /// - then MacLaurin expansion for \f$ G_{m}(T,U) \f$ for m = 0 ... mmax /// @param[out] Gm \f$ G_m(T,U), m=-1..mmax \f$ void eval_yukawa_s3(Real* Gm, Real T, Real U, size_t mmax) { // Ten-no's prescription: // assert(false); // testing ... std::copy(Gm_0_U_.begin()+1, Gm_0_U_.begin()+mmax+2, Gm); return; } /** * computes prerequisites for MacLaurin expansion of Gm(T,U) * for m in [-1,mmax); uses Ten-no's prescription, i.e. * * * @param[out] Gm0U * @param[in] U * @param[in] mmax */ void eval_yukawa_Gm0U(Real* Gm0U, Real U, int mmax, int mmin = -1) { // Ten-no's prescription: // start with Gm*(0,T) // 1) for U < 5, m* = -1 // 2) for U > 5, m* = min(U,mmax) int mstar; // G_{-1} (0,U) is easy if (U < 5.0) { mstar = -1; const Real sqrt_U = sqrt(U); const Real exp_U = exp(U); const Real oo_sqrt_U = 1 / sqrt_U; const Real sqrtPi_over_2( 0.88622692545275801364908374167057259139877472806119); const Real pfac = sqrtPi_over_2 * exp_U; const Real erfc_sqrt_U = 1.0 - erf(sqrt_U); Gm_0_U_[0] = pfac * exp_U * oo_sqrt_U * erfc_sqrt_U; // can get G0 for "free" // this is the l'Hopital-transformed expression for G_0 (0,T) // const Real sqrtPi( // 1.7724538509055160272981674833411451827975494561224); // Gm_0_U_[1] = 1.0 - exp_U * sqrtPi * sqrt_U * erfc_sqrt_U; } else { // use continued fraction for m* mstar = std::min((size_t)U,(size_t)mmax); const bool implemented = false; assert(implemented == true); } { // use recursion if needed const Real two_U = 2.0 * U; // simplified URR if (mmax > mstar) { for(int m=mstar+1; m<=mmax; ++m) { Gm_0_U_[m+1] = numbers_.twoi1[m] * (1.0 - two_U * Gm_0_U_[m]); } } // simplified DRR if (mstar > mmin) { // instead of -1 because we trigger this only for U > 5 const Real one_over_U = 2.0 / two_U; for(int m=mstar-1; m>=mmin; --m) { Gm_0_U_[m+1] = one_over_U * ( 0.5 - numbers_.ihalf[m+2] * Gm_0_U_[m+2]); } } } // testing ... std::copy(Gm_0_U_.begin()+1, Gm_0_U_.begin()+mmax+2, Gm0U); return; } /// computes a single value of G_{-1}(T,U) static Real eval_Gm1(Real T, Real U) { const Real sqrt_U = sqrt(U); const Real sqrt_T = sqrt(T); const Real exp_mT = exp(-T); const Real kappa = sqrt_U - sqrt_T; const Real lambda = sqrt_U + sqrt_T; const Real sqrtPi_over_4(0.44311346272637900682454187083528629569938736403060); const Real result = sqrtPi_over_4 * exp_mT * (exp(kappa*kappa) * (1 - erf(kappa)) + exp(lambda*lambda) * (1 - erf(lambda))) / sqrt_U; return result; } /// computes a single value of G_0(T,U) static Real eval_G0(Real T, Real U) { const Real sqrt_U = sqrt(U); const Real sqrt_T = sqrt(T); const Real exp_mT = exp(-T); const Real kappa = sqrt_U - sqrt_T; const Real lambda = sqrt_U + sqrt_T; const Real sqrtPi_over_4(0.44311346272637900682454187083528629569938736403060); const Real result = sqrtPi_over_4 * exp_mT * (exp(kappa*kappa) * (1 - erf(kappa)) - exp(lambda*lambda) * (1 - erf(lambda))) / sqrt_T; return result; } /// computes \f$ G_{-1}(T,U) \f$ and \f$ G_{0}(T,U) \f$ , both are needed for Yukawa and Slater integrals /// @param[out] result result[0] contains \f$ G_{-1}(T,U) \f$, result[1] contains \f$ G_{0}(T,U) \f$ static void eval_G_m1_0(Real* result, Real T, Real U) { const Real sqrt_U = sqrt(U); const Real sqrt_T = sqrt(T); const Real oo_sqrt_U = 1 / sqrt_U; const Real oo_sqrt_T = 1 / sqrt_T; const Real exp_mT = exp(-T); const Real kappa = sqrt_U - sqrt_T; const Real lambda = sqrt_U + sqrt_T; const Real sqrtPi_over_4(0.44311346272637900682454187083528629569938736403060); const Real pfac = sqrtPi_over_4 * exp_mT; const Real erfc_k = exp(kappa*kappa) * (1 - erf(kappa)); const Real erfc_l = exp(lambda*lambda) * (1 - erf(lambda)); result[0] = pfac * (erfc_k + erfc_l) * oo_sqrt_U; result[1] = pfac * (erfc_k - erfc_l) * oo_sqrt_T; } /// computes a single value of G(T,U) using MacLaurin series. static Real eval_MacLaurinT(Real T, Real U, size_t m, Real absolute_precision) { assert(false); // not yet implemented return 0.0; } private: std::vector Gm_0_U_; // used for MacLaurin expansion unsigned int mmax_; Real precision_; ExpensiveNumbers numbers_; // since evaluation may involve several functions, will store some intermediate constants here // to avoid the cost of extra parameters //Real exp_U_; //Real exp_mT_; size_t count_tenno_algorithm_branches[3]; // counts the number of times each branch Ten-no algorithm // was picked }; #endif template struct GaussianGmEval; namespace detail { /// some evaluators need thread-local scratch, but most don't template struct CoreEvalScratch { CoreEvalScratch() = default; CoreEvalScratch(int) { } }; /// GaussianGmEval needs extra scratch data template struct CoreEvalScratch> { std::vector Fm_; std::vector g_i; std::vector r_i; std::vector oorhog_i; CoreEvalScratch() = default; CoreEvalScratch(int mmax) { init(mmax); } private: void init(int mmax) { Fm_.resize(mmax+1); g_i.resize(mmax+1); r_i.resize(mmax+1); oorhog_i.resize(mmax+1); g_i[0] = 1.0; r_i[0] = 1.0; } }; } // namespace libint2::detail ////////////////////////////////////////////////////////// /// core integrals r12^k \sum_i \exp(- a_i r_12^2) ////////////////////////////////////////////////////////// /** * Evaluates core integral \$ G_m(\rho, T) = \left( - \frac{\partial}{\partial T} \right)^n G_0(\rho,T) \f$, * \f$ G_0(\rho,T) = \int \exp(-\rho |\vec{r} - \vec{P} + \vec{Q}|^2) g(r) \, {\rm d}\vec{r} \f$ * over a general contracted * Gaussian geminal \f$ g(r_{12}) = r_{12}^k \sum_i c_i \exp(- a_i r_{12}^2), \quad k = -1, 0, 2 \f$ . * The integrals are needed in R12/F12 methods with STG-nG correlation factors. * Specifically, for a correlation factor \f$ f(r_{12}) = \sum_i c_i \exp(- a_i r_{12}^2) \f$ * integrals with the following kernels are needed: *
    *
  • \f$ f(r_{12}) \f$ (k=0)
  • *
  • \f$ f(r_{12}) / r_{12} \f$ (k=-1)
  • *
  • \f$ f(r_{12})^2 \f$ (k=0, @sa GaussianGmEval::eval )
  • *
  • \f$ [f(r_{12}), [\hat{T}_1, f(r_{12})]] \f$ (k=2, @sa GaussianGmEval::eval )
  • *
* * N.B. ``Asymmetric'' kernels, \f$ f(r_{12}) g(r_{12}) \f$ and * \f$ [f(r_{12}), [\hat{T}_1, g(r_{12})]] \f$, where f and g are two different geminals, * can also be handled straightforwardly. * * \note for more details see DOI: 10.1039/b605188j */ template struct GaussianGmEval : private detail::CoreEvalScratch> // N.B. empty-base optimization { /** * @param[in] mmax the evaluator will be used to compute Gm(T) for 0 <= m <= mmax */ GaussianGmEval(int mmax, Real precision) : detail::CoreEvalScratch>(mmax), mmax_(mmax), precision_(precision), fm_eval_(), numbers_(-1,-1,mmax) { assert(k == -1 || k == 0 || k == 2); // for k=-1 need to evaluate the Boys function if (k == -1) { fm_eval_ = FmEval_Taylor::instance(mmax_, precision_); } } ~GaussianGmEval() { } /// Singleton interface allows to manage the lone instance; /// adjusts max m and precision values as needed in thread-safe fashion static const std::shared_ptr& instance(unsigned int mmax, Real precision) { // thread-safe per C++11 standard [6.7.4] static auto instance_ = std::shared_ptr{}; const bool need_new_instance = !instance_ || (instance_ && (instance_->max_m() < mmax || instance_->precision() > precision)); if (need_new_instance) { auto new_instance = std::make_shared(mmax, precision); instance_ = new_instance; // thread-safe } return instance_; } /// @return the maximum value of m for which the \f$ G_m(\rho, T) \f$ can be computed with this object int max_m() const { return mmax_; } /// @return the precision with which this object can compute the Boys function Real precision() const { return precision_; } /** computes \f$ G_m(\rho, T) \f$ using downward recursion. * * @warning NOT reentrant if \c k == -1 and C++11 is not available * * @param[out] Gm array to be filled in with the \f$ Gm(\rho, T) \f$ values, must be at least mmax+1 elements long * @param[in] rho * @param[in] T * @param[in] mmax mmax the maximum value of m for which Boys function will be computed; * it must be <= the value returned by max_m() (this is not checked) * @param[in] geminal the Gaussian geminal for which the core integral \f$ Gm(\rho, T) \f$ is computed * @param[in] scr if \c k ==-1 and need this to be reentrant, must provide ptr to * the per-thread \c libint2::detail::CoreEvalScratch> object; * no need to specify \c scr otherwise */ template void eval(Real* Gm, Real rho, Real T, size_t mmax, const std::vector >& geminal, void* scr = 0) { std::fill(Gm, Gm+mmax+1, Real(0)); const auto sqrt_rho = sqrt(rho); const auto oo_sqrt_rho = 1/sqrt_rho; if (k == -1) { void* _scr = (scr == 0) ? this : scr; auto& scratch = *(reinterpret_cast>*>(_scr)); for(int i=1; i<=mmax; i++) { scratch.r_i[i] = scratch.r_i[i-1] * rho; } } typedef typename std::vector >::const_iterator citer; const citer gend = geminal.end(); for(citer i=geminal.begin(); i!= gend; ++i) { const auto gamma = i->first; const auto gcoef = i->second; const auto rhog = rho + gamma; const auto oorhog = 1/rhog; const auto gorg = gamma * oorhog; const auto rorg = rho * oorhog; const auto sqrt_rho_org = sqrt_rho * oorhog; const auto sqrt_rhog = sqrt(rhog); const auto sqrt_rorg = sqrt_rho_org * sqrt_rhog; /// (ss|g12|ss) constexpr Real const_SQRTPI_2(0.88622692545275801364908374167057259139877472806119); /* sqrt(pi)/2 */ const auto SS_K0G12_SS = gcoef * oo_sqrt_rho * const_SQRTPI_2 * rorg * sqrt_rorg * exp(-gorg*T); if (k == -1) { void* _scr = (scr == 0) ? this : scr; auto& scratch = *(reinterpret_cast>*>(_scr)); const auto rorgT = rorg * T; fm_eval_->eval(&scratch.Fm_[0], rorgT, mmax); #if 1 constexpr Real const_2_SQRTPI(1.12837916709551257389615890312154517); /* 2/sqrt(pi) */ const auto pfac = const_2_SQRTPI * sqrt_rhog * SS_K0G12_SS; scratch.oorhog_i[0] = pfac; for(int i=1; i<=mmax; i++) { scratch.g_i[i] = scratch.g_i[i-1] * gamma; scratch.oorhog_i[i] = scratch.oorhog_i[i-1] * oorhog; } for(int m=0; m<=mmax; m++) { Real ssss = 0.0; Real* bcm = numbers_.bc[m]; for(int n=0; n<=m; n++) { ssss += bcm[n] * scratch.r_i[n] * scratch.g_i[m-n] * scratch.Fm_[n]; } Gm[m] += ssss * scratch.oorhog_i[m]; } #endif } if (k == 0) { auto ss_oper_ss_m = SS_K0G12_SS; Gm[0] += ss_oper_ss_m; for(int m=1; m<=mmax; ++m) { ss_oper_ss_m *= gorg; Gm[m] += ss_oper_ss_m; } } if (k == 2) { /// (ss|g12*r12^2|ss) const auto rorgT = rorg * T; const auto SS_K2G12_SS_0 = (1.5 + rorgT) * (SS_K0G12_SS * oorhog); const auto SS_K2G12_SS_m1 = rorg * (SS_K0G12_SS * oorhog); auto SS_K2G12_SS_gorg_m = SS_K2G12_SS_0 ; auto SS_K2G12_SS_gorg_m1 = SS_K2G12_SS_m1; Gm[0] += SS_K2G12_SS_gorg_m; for(int m=1; m<=mmax; ++m) { SS_K2G12_SS_gorg_m *= gorg; Gm[m] += SS_K2G12_SS_gorg_m - m * SS_K2G12_SS_gorg_m1; SS_K2G12_SS_gorg_m1 *= gorg; } } } } private: int mmax_; Real precision_; //< absolute precision std::shared_ptr> fm_eval_; ExpensiveNumbers numbers_; }; template struct GenericGmEval : private GmEvalFunction { typedef typename GmEvalFunction::value_type Real; GenericGmEval(int mmax, Real precision) : GmEvalFunction(mmax, precision), mmax_(mmax), precision_(precision) {} static std::shared_ptr instance(int mmax, Real precision = 0.0) { return std::make_shared(mmax, precision); } template void eval(Real* Gm, Real rho, Real T, int mmax, ExtraArgs... args) { assert(mmax <= mmax_); (GmEvalFunction(*this))(Gm, rho, T, mmax, std::forward(args)...); } /// @return the maximum value of m for which the \f$ G_m(\rho, T) \f$ can be computed with this object int max_m() const { return mmax_; } /// @return the precision with which this object can compute the Boys function Real precision() const { return precision_; } private: int mmax_; Real precision_; }; // these Gm engines need extra scratch data namespace os_core_ints { template struct r12_xx_K_gm_eval; template struct erfc_coulomb_gm_eval; } namespace detail { /// r12_xx_K_gm_eval<1> needs extra scratch data template struct CoreEvalScratch> { std::vector Fm_; CoreEvalScratch() = default; // need to store Fm(T) for m = 0 .. mmax+1 explicit CoreEvalScratch(int mmax) { Fm_.resize(mmax+2); } }; /// erfc_coulomb_gm_eval needs extra scratch data template struct CoreEvalScratch> { std::vector Fm_; CoreEvalScratch() = default; // need to store Fm(T) for m = 0 .. mmax explicit CoreEvalScratch(int mmax) { Fm_.resize(mmax+1); } }; } /// Obara-Saika core ints code namespace os_core_ints { /// core integral evaluator delta function kernels template struct delta_gm_eval { typedef Real value_type; delta_gm_eval(unsigned int, Real) {} void operator()(Real* Gm, Real rho, Real T, int mmax) { constexpr static auto one_over_two_pi = 1.0 / (2.0 * M_PI); const auto G0 = exp(-T) * rho * one_over_two_pi; std::fill(Gm, Gm + mmax + 1, G0); } }; /// core integral evaluator for \f$ r_{12}^K \f$ kernel /// @tparam K currently supported \c K=1 (use Boys engine directly for \c K=-1) /// @note need extra scratch for Boys function values when \c K==1, /// the Gm vector is not long enough for scratch template struct r12_xx_K_gm_eval; template struct r12_xx_K_gm_eval : private detail::CoreEvalScratch> { typedef detail::CoreEvalScratch> base_type; typedef Real value_type; r12_xx_K_gm_eval(unsigned int mmax, Real precision) : base_type(mmax) { fm_eval_ = FmEval_Taylor::instance(mmax + 1, precision); } void operator()(Real* Gm, Real rho, Real T, int mmax) { fm_eval_->eval(&base_type::Fm_[0], T, mmax + 1); auto T_plus_m_plus_one = T + 1.0; Gm[0] = T_plus_m_plus_one * base_type::Fm_[0] - T * base_type::Fm_[1]; auto minus_m = -1.0; T_plus_m_plus_one += 1.0; for (auto m = 1; m <= mmax; ++m, minus_m -= 1.0, T_plus_m_plus_one += 1.0) { Gm[m] = minus_m * base_type::Fm_[m - 1] + T_plus_m_plus_one * base_type::Fm_[m] - T * base_type::Fm_[m + 1]; } } private: std::shared_ptr> fm_eval_; // need for odd K }; /// core integral evaluator for \f$ \mathrm{erf}(\omega r) / r \f$ kernel template struct erf_coulomb_gm_eval { typedef Real value_type; erf_coulomb_gm_eval(unsigned int mmax, Real precision) { fm_eval_ = FmEval_Taylor::instance(mmax, precision); } void operator()(Real* Gm, Real rho, Real T, int mmax, Real omega) { if (omega > 0) { auto omega2 = omega * omega; auto omega2_over_omega2_plus_rho = omega2 / (omega2 + rho); fm_eval_->eval(Gm, T * omega2_over_omega2_plus_rho, mmax); auto ooversqrto2prho_exp_2mplus1 = std::sqrt(omega2_over_omega2_plus_rho); for (auto m = 0; m <= mmax; ++m, ooversqrto2prho_exp_2mplus1 *= omega2_over_omega2_plus_rho) { Gm[m] *= ooversqrto2prho_exp_2mplus1; } } else { std::fill(Gm, Gm+mmax+1, Real{0}); } } private: std::shared_ptr> fm_eval_; // need for odd K }; /// core integral evaluator for \f$ \mathrm{erfc}(\omega r) / r \f$ kernel /// @note need extra scratch for Boys function values, /// since need to call Boys engine twice template struct erfc_coulomb_gm_eval : private detail::CoreEvalScratch> { typedef detail::CoreEvalScratch> base_type; typedef Real value_type; erfc_coulomb_gm_eval(unsigned int mmax, Real precision) : base_type(mmax) { fm_eval_ = FmEval_Taylor::instance(mmax, precision); } void operator()(Real* Gm, Real rho, Real T, int mmax, Real omega) { fm_eval_->eval(&base_type::Fm_[0], T, mmax); std::copy(base_type::Fm_.cbegin(), base_type::Fm_.cbegin() + mmax + 1, Gm); if (omega > 0) { auto omega2 = omega * omega; auto omega2_over_omega2_plus_rho = omega2 / (omega2 + rho); fm_eval_->eval(&base_type::Fm_[0], T * omega2_over_omega2_plus_rho, mmax); auto ooversqrto2prho_exp_2mplus1 = std::sqrt(omega2_over_omega2_plus_rho); for (auto m = 0; m <= mmax; ++m, ooversqrto2prho_exp_2mplus1 *= omega2_over_omega2_plus_rho) { Gm[m] -= ooversqrto2prho_exp_2mplus1 * base_type::Fm_[m]; } } } private: std::shared_ptr> fm_eval_; // need for odd K }; } // namespace os_core_ints /* * Slater geminal fitting is available only if have LAPACK */ #if HAVE_LAPACK /* f[x_] := - Exp[-\[Zeta] x] / \[Zeta]; ff[cc_, aa_, x_] := Sum[cc[[i]]*Exp[-aa[[i]] x^2], {i, 1, n}]; */ template Real fstg(Real zeta, Real x) { return -std::exp(-zeta*x)/zeta; } template Real fngtg(const std::vector& cc, const std::vector& aa, Real x) { Real value = 0.0; const Real x2 = x * x; const unsigned int n = cc.size(); for(unsigned int i=0; i Real wwtewklopper(Real x) { const Real x2 = x * x; return x2 * std::exp(-2 * x2); } template Real wwcusp(Real x) { const Real x2 = x * x; const Real x6 = x2 * x2 * x2; return std::exp(-0.005 * x6); } // default is Tew-Klopper template Real ww(Real x) { //return wwtewklopper(x); return wwcusp(x); } template Real norm(const std::vector& vec) { Real value = 0.0; const unsigned int n = vec.size(); for(unsigned int i=0; i void LinearSolveDamped(const std::vector& A, const std::vector& b, Real lambda, std::vector& x) { const size_t n = b.size(); std::vector Acopy(A); for(size_t m=0; m e(b); //int info = LAPACKE_dgesv( LAPACK_ROW_MAJOR, n, 1, &Acopy[0], n, &ipiv[0], &e[0], n ); { std::vector ipiv(n); int n = b.size(); int one = 1; int info; dgesv_(&n, &one, &Acopy[0], &n, &ipiv[0], &e[0], &n, &info); assert (info == 0); } x = e; } /** * computes a least-squares fit of \f$ -exp(-\zeta r_{12})/\zeta = \sum_{i=1}^n c_i exp(-a_i r_{12}^2) \f$ * on \f$ r_{12} \in [0, x_{\rm max}] \f$ discretized to npts. * @param[in] n * @param[in] zeta * @param[out] geminal * @param[in] xmin * @param[in] xmax * @param[in] npts */ template void stg_ng_fit(unsigned int n, Real zeta, std::vector< std::pair >& geminal, Real xmin = 0.0, Real xmax = 10.0, unsigned int npts = 1001) { // initial guess std::vector cc(n, 1.0); // coefficients std::vector aa(n); // exponents for(unsigned int i=0; i xi(npts); for(unsigned int i=0; i err(npts); const size_t nparams = 2*n; // params = expansion coefficients + gaussian exponents std::vector J( npts * nparams ); std::vector delta(nparams); // std::cout << "iteration 0" << std::endl; // for(unsigned int i=0; i xyz(detail::notxyz( xyz1)); qn[xyz.first] = 0; qn[xyz.second] = 0; cartindex[am][qn[0]][qn[1]] = current_index; ++current_index; } else { int am23 = (int) am - qn[xyz1]; const int maxam23 = std::min((int) qn[xyz1], am23); const int minam23 = (am23 + 1) / 2; for (int am2 = maxam23; am2 >= minam23; --am2) { const int xyz2min = (am2 == qn[xyz1]) ? xyz1 + 1 : 0; for (int xyz2 = xyz2min; xyz2 < 3; ++xyz2) { if (xyz1 == xyz2) continue; qn[xyz2] = am2; const int xyz3 = detail::notxyz(xyz1, xyz2); qn[xyz3] = am23 - am2; if ((qn[xyz3] == qn[xyz1] && xyz3 < xyz1) || (qn[xyz3] == qn[xyz2] && xyz3 < xyz2) ) continue; { cartindex[am][qn[0]][qn[1]] = current_index; ++current_index; } } } } } } } } }; template struct CGShellOrderingGenerator { static void compute(int (&cartindex)[lmax+1][lmax+1][lmax+1]) { // identical to GAMESS for s through g functions // identical to standard for h and higher CGShellOrderingGenerator::compute(cartindex); for (unsigned int am = 0; am <= std::min(4u,lmax); ++am) { if (am == 0) { cartindex[0][0][0] = 0; continue; } if (am == 1) { cartindex[1][0][0] = 0; cartindex[1][1][0] = 1; cartindex[1][0][1] = 2; continue; } if (am == 2) { cartindex[2][2][0] = 0; cartindex[2][0][2] = 1; cartindex[2][0][0] = 2; cartindex[2][1][1] = 3; cartindex[2][1][0] = 4; cartindex[2][0][1] = 5; continue; } if (am == 3) { cartindex[3][3][0] = 0; cartindex[3][0][3] = 1; cartindex[3][0][0] = 2; cartindex[3][2][1] = 3; cartindex[3][2][0] = 4; cartindex[3][1][2] = 5; cartindex[3][0][2] = 6; cartindex[3][1][0] = 7; cartindex[3][0][1] = 8; cartindex[3][1][1] = 9; continue; } if (am == 4) { cartindex[4][4][0] = 0; cartindex[4][0][4] = 1; cartindex[4][0][0] = 2; cartindex[4][3][1] = 3; cartindex[4][3][0] = 4; cartindex[4][1][3] = 5; cartindex[4][0][3] = 6; cartindex[4][1][0] = 7; cartindex[4][0][1] = 8; cartindex[4][2][2] = 9; cartindex[4][2][0] = 10; cartindex[4][0][2] = 11; cartindex[4][2][1] = 12; cartindex[4][1][2] = 13; cartindex[4][1][1] = 14; continue; } /* if (am == 5) { cartindex[5][5][0] = 0; cartindex[5][4][1] = 1; cartindex[5][4][0] = 2; cartindex[5][3][2] = 3; cartindex[5][3][1] = 4; cartindex[5][3][0] = 5; cartindex[5][2][3] = 6; cartindex[5][2][2] = 7; cartindex[5][2][1] = 8; cartindex[5][2][0] = 9; cartindex[5][1][4] = 10; cartindex[5][1][3] = 11; cartindex[5][1][2] = 12; cartindex[5][1][1] = 13; cartindex[5][1][0] = 14; cartindex[5][0][5] = 15; cartindex[5][0][4] = 16; cartindex[5][0][3] = 17; cartindex[5][0][2] = 18; cartindex[5][0][1] = 19; cartindex[5][0][0] = 20; continue; } if (am == 6) { cartindex[6][6][0] = 0; cartindex[6][5][1] = 1; cartindex[6][5][0] = 2; cartindex[6][4][2] = 3; cartindex[6][4][1] = 4; cartindex[6][4][0] = 5; cartindex[6][3][3] = 6; cartindex[6][3][2] = 7; cartindex[6][3][1] = 8; cartindex[6][3][0] = 9; cartindex[6][2][4] = 10; cartindex[6][2][3] = 11; cartindex[6][2][2] = 12; cartindex[6][2][1] = 13; cartindex[6][2][0] = 14; cartindex[6][1][5] = 15; cartindex[6][1][4] = 16; cartindex[6][1][3] = 17; cartindex[6][1][2] = 18; cartindex[6][1][1] = 19; cartindex[6][1][0] = 20; cartindex[6][0][6] = 21; cartindex[6][0][5] = 22; cartindex[6][0][4] = 23; cartindex[6][0][3] = 24; cartindex[6][0][2] = 25; cartindex[6][0][1] = 26; cartindex[6][0][0] = 27; continue; } if (am == 7) { cartindex[7][7][0] = 0; cartindex[7][6][1] = 1; cartindex[7][6][0] = 2; cartindex[7][5][2] = 3; cartindex[7][5][1] = 4; cartindex[7][5][0] = 5; cartindex[7][4][3] = 6; cartindex[7][4][2] = 7; cartindex[7][4][1] = 8; cartindex[7][4][0] = 9; cartindex[7][3][4] = 10; cartindex[7][3][3] = 11; cartindex[7][3][2] = 12; cartindex[7][3][1] = 13; cartindex[7][3][0] = 14; cartindex[7][2][5] = 15; cartindex[7][2][4] = 16; cartindex[7][2][3] = 17; cartindex[7][2][2] = 18; cartindex[7][2][1] = 19; cartindex[7][2][0] = 20; cartindex[7][1][6] = 21; cartindex[7][1][5] = 22; cartindex[7][1][4] = 23; cartindex[7][1][3] = 24; cartindex[7][1][2] = 25; cartindex[7][1][1] = 26; cartindex[7][1][0] = 27; cartindex[7][0][7] = 28; cartindex[7][0][6] = 29; cartindex[7][0][5] = 30; cartindex[7][0][4] = 31; cartindex[7][0][3] = 32; cartindex[7][0][2] = 33; cartindex[7][0][1] = 34; cartindex[7][0][0] = 35; continue; } if (am == 8) { cartindex[8][8][0] = 0; cartindex[8][7][1] = 1; cartindex[8][7][0] = 2; cartindex[8][6][2] = 3; cartindex[8][6][1] = 4; cartindex[8][6][0] = 5; cartindex[8][5][3] = 6; cartindex[8][5][2] = 7; cartindex[8][5][1] = 8; cartindex[8][5][0] = 9; cartindex[8][4][4] = 10; cartindex[8][4][3] = 11; cartindex[8][4][2] = 12; cartindex[8][4][1] = 13; cartindex[8][4][0] = 14; cartindex[8][3][5] = 15; cartindex[8][3][4] = 16; cartindex[8][3][3] = 17; cartindex[8][3][2] = 18; cartindex[8][3][1] = 19; cartindex[8][3][0] = 20; cartindex[8][2][6] = 21; cartindex[8][2][5] = 22; cartindex[8][2][4] = 23; cartindex[8][2][3] = 24; cartindex[8][2][2] = 25; cartindex[8][2][1] = 26; cartindex[8][2][0] = 27; cartindex[8][1][7] = 28; cartindex[8][1][6] = 29; cartindex[8][1][5] = 30; cartindex[8][1][4] = 31; cartindex[8][1][3] = 32; cartindex[8][1][2] = 33; cartindex[8][1][1] = 34; cartindex[8][1][0] = 35; cartindex[8][0][8] = 36; cartindex[8][0][7] = 37; cartindex[8][0][6] = 38; cartindex[8][0][5] = 39; cartindex[8][0][4] = 40; cartindex[8][0][3] = 41; cartindex[8][0][2] = 42; cartindex[8][0][1] = 43; cartindex[8][0][0] = 44; continue; } */ } #if 0 for(int l=0; l<=lmax; ++l) { for(int i=0; i<=l; ++i) { for(int j=0; j<=l-i; ++j) { std::cout << "CGShellOrderingGenerator: cartindex[" << l << "][" << i << "][" << j << "] = " << cartindex[l][i][j] << std::endl; } } } #endif } }; template struct CGShellOrderingData { struct Triple { Triple() : i(0), j(0), k(0) {} Triple(int ii, int jj, int kk) : i(ii), j(jj), k(kk) {} int i, j, k; }; CGShellOrderingData() { // compute cartindex CGShellOrderingGenerator::compute(cartindex); // then use it to compute cartindex_to_ijk for(unsigned int l=0; l<=lmax; ++l) { for(int i=0; i<=l; ++i) { for(int j=0; j<=l-i; ++j) { const int c = cartindex[l][i][j]; cartindex_to_ijk[l][c] = Triple(i,j,l-i-j); } } } } int cartindex[lmax+1][lmax+1][lmax+1]; Triple cartindex_to_ijk[lmax+1][(lmax+1)*(lmax+2)/2]; }; /// provides ordering maps for up to angular momentum lmax and ordering specified by CGShellOrderingSpec template struct CGShellInfo { // computes cartindex xyz from am i j static int cartindex(unsigned int am, int i, int j) { return data_.cartindex[am][i][j]; } // computes i j k from cartindex xyz template static void cartindex_to_ijk(I1 am, I2 xyz, I3& i, I3& j, I3& k) { const typename OrderingData::Triple& ijk = data_.cartindex_to_ijk[am][xyz]; i = ijk.i; j = ijk.j; k = ijk.k; } private: static OrderingData data_; }; template OrderingData CGShellInfo::data_; }; #endif // header guard libint-2.3.0-beta.3/include/libint2/chemistry/000077500000000000000000000000001303576675600210665ustar00rootroot00000000000000libint-2.3.0-beta.3/include/libint2/chemistry/elements.h000066400000000000000000000120331303576675600230520ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2015 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_ #define INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_ #include #include namespace libint2 { namespace chemistry { struct element { unsigned short Z; std::string name; std::string symbol; }; static std::vector element_info {{1, "hydrogen", "H"}, {2, "helium", "He"}, {3, "lithium", "Li"}, {4, "beryllium", "Be"}, {5, "boron", "B"}, {6, "carbon", "C"}, {7, "nitrogen", "N"}, {8, "oxygen", "O"}, {9, "fluorine", "F"}, {10, "neon", "Ne"}, {11, "sodium", "Na"}, {12, "magnesium", "Mg"}, {13, "aluminum", "Al"}, {14, "silicon", "Si"}, {15, "phosphorus" ,"P"}, {16, "sulfur", "S"}, {17, "chlorine", "Cl"}, {18, "argon", "Ar"}, {19, "potassium", "K"}, {20, "calcium", "Ca"}, {21, "scandium", "Sc"}, {22, "titanium", "Ti"}, {23, "vanadium", "V"}, {24, "chromium", "Cr"}, {25, "manganese", "Mn"}, {26, "iron", "Fe"}, {27, "cobalt", "Co"}, {28, "nickel", "Ni"}, {29, "copper", "Cu"}, {30, "zinc", "Zn"}, {31, "gallium", "Ga"}, {32, "germanium", "Ge"}, {33, "arsenic", "As"}, {34, "selenium", "Se"}, {35, "bromine", "Br"}, {36, "krypton", "Kr"}, {37, "rubidium", "Rb"}, {38, "strontium", "Sr"}, {39, "yttrium", "Y"}, {40, "zirconium", "Zr"}, {41, "niobium", "Nb"}, {42, "molybdenum", "Mo"}, {43, "technetium", "Tc"}, {44, "ruthenium", "Ru"}, {45, "rhodium", "Rh"}, {46, "palladium", "Pd"}, {47, "silver", "Ag"}, {48, "cadminium", "Cd"}, {49, "indium", "In"}, {50, "tin", "Sn"}, {51, "antimony", "Sb"}, {52, "tellurium", "Te"}, {53, "iodine", "I"}, {54, "xenon", "Xe"}, {55, "cesium", "Cs"}, {56, "barium", "Ba"}, {57, "lanthanium", "La"}, {58, "cerium", "Ce"}, {59, "praseodymium", "Pr"}, {60, "neodymium", "Nd"}, {61, "promethium", "Pm"}, {62, "samarium", "Sm"}, {63, "europium", "Eu"}, {64, "gadolinium", "Gd"}, {65, "terbium", "Tb"}, {66, "dysprosium", "Dy"}, {67, "holmium", "Ho"}, {68, "erbium", "Er"}, {69, "thulium", "Tm"}, {70, "ytterbium", "Yb"}, {71, "lutetium", "Lu"}, {72, "hafnium", "Hf"}, {73, "tantalum", "Ta"}, {74, "tungsten", "W"}, {75, "rhenium", "Re"}, {76, "osmium", "Os"}, {77, "iridium", "Ir"}, {78, "platinum", "Pt"}, {79, "gold", "Au"}, {80, "mercury", "Hg"}, {81, "thallium", "Tl"}, {82, "lead", "Pb"}, {83, "bismuth", "Bi"}, {84, "polonium", "Po"}, {85, "astatine", "At"}, {86, "radon", "Rn"}, {87, "francium", "Fr"}, {88, "radium", "Ra"}, {89, "actinium", "Ac"}, {90, "thorium", "Th"}, {91, "protactinium", "Pa"}, {92, "uranium", "U"}, {93, "neptunium", "Np"}, {94, "plutonium", "Pu"}, {95, "americium", "Am"}, {96, "curium", "Cm"}, {97, "berkelium", "Bk"}, {98, "californium", "Cf"}, {99, "einsteinum", "Es"}, {100, "fermium", "Fm"}, {101, "mendelevium", "Md"}, {102, "nobelium", "No"}, {103, "lawrencium", "Lr"}, {104, "rutherfordium","Rf"}, {105, "hahnium", "Ha"}, {106, "seaborgium", "Sg"}, {107, "bohrium", "Bh"}, {108, "hassium", "Hs"}, {109, "meitnerium", "Mt"}, {110, "darmstadtium", "Ds"}, {111, "roentgenium", "Rg"}, {112, "copernicium", "Cn"}, {113, "nihonium", "Nh"}, {114, "flerovium", "Fl"}, {115, "moscovium", "Mc"}, {116, "livermorium", "Lv"}, {117, "tennessine", "Ts"}, {118, "oganesson", "Og"} }; } } #endif // INCLUDE_LIBINT2_CHEMISTRY_ELEMENTS_H_ libint-2.3.0-beta.3/include/libint2/chemistry/sto3g_atomic_density.h000066400000000000000000000122341303576675600253730ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2016 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef INCLUDE_LIBINT2_CHEMISTRY_STO3GATOMICDENSITY_H_ #define INCLUDE_LIBINT2_CHEMISTRY_STO3GATOMICDENSITY_H_ #include #include namespace libint2 { namespace detail { /// computes orbital occupation numbers for a subshell of size \c size created /// by smearing /// no more than \c ne electrons (corresponds to spherical averaging) /// /// @param[in,out] occvec occupation vector, increments by \c size on return /// @param[in] size the size of the subshell /// @param[in,out] ne the number of electrons, on return contains the number of /// "remaining" electrons template void subshell_occvec(Real*& occvec, size_t size, size_t& ne) { const auto ne_alloc = (ne > 2 * size) ? 2 * size : ne; ne -= ne_alloc; // # of electrons / orbital compute as precisely as possible const double ne_per_orb = (ne_alloc % size == 0) ? static_cast(ne_alloc / size) : (static_cast(ne_alloc)) / size; for (size_t f = 0; f != size; ++f) occvec[f] = ne_per_orb; occvec += size; } } // namespace detail /// @param[in] Z the atomic number of the element /// @throw if Z > 53 /// @return the number of STO-3G AOs for the element with atomic number \c Z inline size_t sto3g_num_ao(size_t Z) { size_t nao; if (Z == 1 || Z == 2) // H, He nao = 1; else if (Z <= 10) // Li - Ne nao = 5; // 2p is included even for Li and Be else if (Z <= 18) // Na - Ar nao = 9; // 3p is included even for Na and Mg else if (Z <= 20) // K, Ca nao = 13; // 4p is included else if (Z <= 36) // Sc - Kr nao = 18; else if (Z <= 38) // Rb, Sr nao = 22; // 5p is included else if (Z <= 53) // Y - I nao = 27; else throw "STO-3G basis is not defined for elements with Z > 53"; return nao; } /// @brief computes average orbital occupancies in the ground state of a neutral /// atoms /// @throw if Z > 53 /// @return occupation vector corresponding to the ground state electronic /// configuration of a neutral atom with atomic number \c Z /// corresponding to the orbital ordering in STO-3G basis template const std::vector& sto3g_ao_occupation_vector(size_t Z) { static std::vector occvec(27, 0.0); using detail::subshell_occvec; occvec.resize(sto3g_num_ao(Z)); auto* occs_ptr = &occvec[0]; auto& occs = occs_ptr; size_t num_of_electrons = Z; // # of electrons to allocate // neutral atom electronic configurations from NIST: // http://www.nist.gov/pml/data/images/illo_for_2014_PT_1.PNG subshell_occvec(occs, 1, num_of_electrons); // 1s if (Z > 2) { // Li+ subshell_occvec(occs, 1, num_of_electrons); // 2s subshell_occvec(occs, 3, num_of_electrons); // 2p } if (Z > 10) { // Na+ subshell_occvec(occs, 1, num_of_electrons); // 3s subshell_occvec(occs, 3, num_of_electrons); // 3p } if (18 < Z && Z <= 36) { // K .. Kr // NB 4s is singly occupied in K, Cr, and Cu size_t num_of_4s_electrons = (Z == 19 || Z == 24 || Z == 29) ? 1 : 2; num_of_electrons -= num_of_4s_electrons; subshell_occvec(occs, 1, num_of_4s_electrons); // 4s size_t num_of_4p_electrons = std::min(static_cast(6), (Z > 30) ? Z - 30 : 0); num_of_electrons -= num_of_4p_electrons; subshell_occvec(occs, 3, num_of_4p_electrons); // 4p subshell_occvec(occs, 5, num_of_electrons); // 3d } if (36 < Z && Z <= 53) { // Rb .. I // 3d4s4p are fully occupied ... subshell_occvec(occs, 1, num_of_electrons); // 4s subshell_occvec(occs, 3, num_of_electrons); // 4p // NB 5s is singly occupied in Rb, Nb, Mo, Ru, Rh, and Ag size_t num_of_5s_electrons = (Z == 37 || Z == 41 || Z == 42 || Z == 44 || Z == 45 || Z == 47) ? 1 : 2; num_of_electrons -= num_of_5s_electrons; subshell_occvec(occs, 1, num_of_5s_electrons); // 5s size_t num_of_5p_electrons = std::min(static_cast(6), (Z > 48) ? Z - 48 : 0); num_of_electrons -= num_of_5p_electrons; subshell_occvec(occs, 3, num_of_5p_electrons); // 5p subshell_occvec(occs, 5, num_of_electrons); // 3d subshell_occvec(occs, 5, num_of_electrons); // 4d } return occvec; } } // namespace libint2 #endif // INCLUDE_LIBINT2_CHEMISTRY_STO3GATOMICDENSITY_H_ libint-2.3.0-beta.3/include/libint2/config.h.in000066400000000000000000000167771303576675600211240ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ /* This file is automatically processed by configure script. It MUST NOT be changed manually after configuration, otherwise the library will likely fail to compile or produce erroneous results */ #ifndef _libint2_include_libint2config_h_ #define _libint2_include_libint2config_h_ /* The host architecture. */ #undef LIBINT_HOST_ARCH /* The target architecture. */ #undef LIBINT_TARGET_ARCH /* The version number. */ #undef LIBINT_VERSION /* The major version number. */ #undef LIBINT_MAJOR_VERSION /* The minor version number. */ #undef LIBINT_MINOR_VERSION /* The micro version number. */ #undef LIBINT_MICRO_VERSION /* Prefix for all names in API */ #undef LIBINT_API_PREFIX /* Max AM (same for all derivatives; if not defined see LIBINT_MAX_AM_LIST) */ #undef LIBINT_MAX_AM /* Max AM for integrals and their derivatives */ #undef LIBINT_MAX_AM_LIST /* Max optimized AM (same for all derivatives; if not defined see LIBINT_OPT_AM_LIST) */ #undef LIBINT_OPT_AM /* Max optimized AM for integrals and their derivatives */ #undef LIBINT_OPT_AM_LIST /* Support 1-body derivatives up to this order */ #undef INCLUDE_ONEBODY /* Support ERI derivatives up to this order */ #undef INCLUDE_ERI /* Support 3-center ERI derivatives up to this order */ #undef INCLUDE_ERI3 /* Support 2-center ERI derivatives up to this order */ #undef INCLUDE_ERI2 /* Support G12 derivatives up to this order */ #undef INCLUDE_G12 /* Support G12DKH derivatives up to this order */ #undef INCLUDE_G12DKH /* Max AM for one-body ints */ #undef ONEBODY_MAX_AM /* Max optimized AM for one-body ints */ #undef ONEBODY_OPT_AM /* Max AM for ERI (same for all derivatives; if not defined see ERI_MAX_AM_LIST) */ #undef ERI_MAX_AM /* Max AM for ERI and its derivatives */ #undef ERI_MAX_AM_LIST /* Max optimized AM for ERI (same for all derivatives; if not defined see ERI_OPT_AM_LIST) */ #undef ERI_OPT_AM /* Max optimized AM for ERI and its derivatives */ #undef ERI_OPT_AM_LIST /* Max AM for 3-center ERI (same for all derivatives; if not defined see ERI3_MAX_AM_LIST) */ #undef ERI3_MAX_AM /* Max AM for 3-center ERI and its derivatives */ #undef ERI3_MAX_AM_LIST /* Max optimized AM for 3-center ERI (same for all derivatives; if not defined see ERI3_OPT_AM_LIST) */ #undef ERI3_OPT_AM /* Max optimized AM for 3-center ERI and its derivatives */ #undef ERI3_OPT_AM_LIST /* If 1, assume will transform the "unpaired" center (e.g. a in (a|cd)) to solid harmonics */ #undef ERI3_PURE_SH /* Max AM for 2-center ERI (same for all derivatives; if not defined see ERI2_MAX_AM_LIST) */ #undef ERI2_MAX_AM /* Max AM for 2-center ERI and its derivatives */ #undef ERI2_MAX_AM_LIST /* Max optimized AM for 2-center ERI (same for all derivatives; if not defined see ERI2_OPT_AM_LIST) */ #undef ERI2_OPT_AM /* Max optimized AM for 2-center ERI and its derivatives */ #undef ERI2_OPT_AM_LIST /* If 1, assume will transform to solid harmonics */ #undef ERI2_PURE_SH /* Max AM for G12 method integrals */ #undef G12_MAX_AM /* Max optimized AM for G12 method integrals */ #undef G12_OPT_AM /* Support [Ti,G12] ? */ #undef SUPPORT_T1G12 /* Max AM for G12DKH method integrals */ #undef G12DKH_MAX_AM /* Max optimized AM for G12DKH method integrals */ #undef G12DKH_OPT_AM /* Whether integral sets can be unrolled */ #undef LIBINT_ENABLE_UNROLLING /* Whether generic code can be used */ #undef LIBINT_ENABLE_GENERIC_CODE /* maximum length of vectors */ #undef LIBINT_VECTOR_LENGTH /* how to vectorize */ #undef LIBINT_VECTOR_METHOD /* if can be controlled with posix_memalign, alignment size */ #undef LIBINT_ALIGN_SIZE /* Specifies the ordering of cartesian Gaussians in a shell. Allowed values are defined at the bottom of this file -- also see configure.in*/ #undef LIBINT_CGSHELL_ORDERING /* Specifies the class of shell sets generated. Allowed values are defined at the bottom of this file -- also see configure.in*/ #undef LIBINT_SHELL_SET /* User-defined real type */ #undef LIBINT_USER_DEFINED_REAL /*Generate FMA instructions? */ #undef LIBINT_GENERATE_FMA /* Accumulate integrals to the buffer? */ #undef LIBINT_ACCUM_INTS /* Whether FLOP counting is supported */ #undef LIBINT_FLOP_COUNT /* Whether profile instrumentation will be enabled */ #undef LIBINT_PROFILE /* Support contracted integrals? */ #undef LIBINT_CONTRACTED_INTS /* Generate single evaluator type? */ #undef LIBINT_SINGLE_EVALTYPE /* Generate composite evaluators? */ #undef LIBINT_USE_COMPOSITE_EVALUATORS /* Strategy for ERI evaluation */ #undef LIBINT_ERI_STRATEGY /* -------------------------- have C++ features? -------------------------- */ // see lib/autoconf/ac_check_cpp11.m4 /* define if CXX compiler can compile C++11 */ #undef LIBINT_HAS_CXX11 /* define if array has fill member function. */ #undef LIBINT_ARRAY_HAS_FILL /* define if std::array is available. */ #undef LIBINT_HAS_STD_ARRAY /* define if std::make_shared and std::allocate_shared are available. */ #undef LIBINT_HAS_STD_MAKE_SHARED /* define if std::shared_ptr is available. */ #undef LIBINT_HAS_STD_SHARED_PTR /* define if std::tr1::array is available. */ #undef LIBINT_HAS_STD_TR1_ARRAY /* define if std::tr1::shared_ptr is available. */ #undef LIBINT_HAS_STD_TR1_SHARED_PTR /* define if std::tr1 type traits are available. */ #undef LIBINT_HAS_STD_TR1_TYPE_TRAITS /* define if std type traits are available. */ #undef LIBINT_HAS_STD_TYPE_TRAITS /* define if Libint is using . */ #undef LIBINT_USE_ARRAY /* define if Libint is using . */ #undef LIBINT_USE_BOOST_TR1_ARRAY_HPP /* define if Libint is using . */ #undef LIBINT_USE_BOOST_TR1_MEMORY_HPP /* define if Libint is using . */ #undef LIBINT_USE_BOOST_TR1_TYPE_TRAITS_HPP /* define if Libint is using . */ #undef LIBINT_USE_MEMORY /* define if Libint is using . */ #undef LIBINT_USE_TR1_ARRAY /* define if Libint is using . */ #undef LIBINT_USE_TR1_MEMORY /* define if Libint is using . */ #undef LIBINT_USE_TR1_TYPE_TRAITS /* define if Libint is using . */ #undef LIBINT_USE_TYPE_TRAITS /* C++ compiler allows template with default params as template template parameter */ #undef CXX_ALLOWS_DEFPARAMTEMPLATE_AS_TEMPTEMPPARAM /* is shared_ptr in boost? */ #undef HAVE_SHARED_PTR_IN_BOOST /* define if Eigen library is available. */ #undef LIBINT_HAS_EIGEN /* Known orderings of cartesian functions */ #undef LIBINT_CGSHELL_ORDERING_STANDARD #undef LIBINT_CGSHELL_ORDERING_INTV3 #undef LIBINT_CGSHELL_ORDERING_GAMESS #undef LIBINT_CGSHELL_ORDERING_ORCA #undef LIBINT_CGSHELL_ORDERING_BAGEL /* Known sets of shell sets */ #undef LIBINT_SHELL_SET_STANDARD #undef LIBINT_SHELL_SET_ORCA /* Libint-independent features */ /* have stdint.h ? */ #undef HAVE_STDINT_H /* have MPFR library ? */ #undef HAVE_MPFR /* have posix_memalign ? */ #undef HAVE_POSIX_MEMALIGN #endif // header guard libint-2.3.0-beta.3/include/libint2/cxxapi.h000066400000000000000000000042711303576675600205300ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_cxxapi_h_ #define _libint2_src_lib_libint_cxxapi_h_ #include #if LIBINT2_CPLUSPLUS_STD < 2011 # error "Libint2 C++ API requires C++11 support" #endif #include // NB this loads libint2/config.h #ifdef LIBINT_USER_DEFINED_REAL # error "C++11 API does not support with user-defined real types yet; omit --with-real-type when configuring" #endif #include #include #include #include #include #include namespace libint2 { namespace detail { struct __initializer { __initializer() { libint2_static_init(); } ~__initializer() { libint2_static_cleanup(); } }; } // namespace libint2::detail inline bool initialized() { using namespace detail; return managed_singleton<__initializer>::instance_exists(); } inline void initialize() { using namespace detail; __initializer* x = managed_singleton<__initializer>::instance(); assert(x != nullptr); } inline void finalize() { using namespace detail; managed_singleton<__initializer>::delete_instance(); } DEPRECATED inline void init() { initialize(); } DEPRECATED inline void cleanup() { finalize(); } } #include // this is the end-user stuff, needs to check if library is initialized #endif /* _libint2_src_lib_libint_cxxapi_h_ */ libint-2.3.0-beta.3/include/libint2/deriv_iter.h000066400000000000000000000021441303576675600213650ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_include_libint2_deriviter_h_ #define _libint2_include_libint2_deriviter_h_ #include namespace libint2 { /// Iterates over unique derivative indices template using CartesianDerivIterator = FixedOrderedIntegerPartitionIterator>; } #endif /* header guard */ libint-2.3.0-beta.3/include/libint2/diis.h000066400000000000000000000335361303576675600201720ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_diis_h_ #define _libint2_src_lib_libint_diis_h_ #include #if LIBINT2_CPLUSPLUS_STD < 2011 # error "libint2/diis.h requires C++11 support" #endif #include #pragma GCC diagnostic push #pragma GCC system_header #include #include #pragma GCC diagnostic pop namespace libint2 { namespace diis { template struct traits; /* template typename traits::element_type dot_product(const D& d1, const D& d2); template void zero(D& d); template void axpy(const D& y, Scalar a, const D& x); */ template struct traits> { typedef Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols > D; typedef typename D::Scalar element_type; }; template typename traits>::element_type dot_product(const Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols >& d1, const Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols >& d2) { return d1.cwiseProduct(d2).sum(); } template void zero(Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols >& d) { d.setZero(d.rows(), d.cols()); } template void axpy(Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols >& y, Scalar a, const Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols >& x) { y += a*x; } } /// DIIS (``direct inversion of iterative subspace'') extrapolation /// The DIIS class provides DIIS extrapolation to an iterative solver of /// (systems of) linear or nonlinear equations of the \f$ f(x) = 0 \f$ form, /// where \f$ f(x) \f$ is a (non-linear) function of \f$ x \f$ (in general, /// \f$ x \f$ is a set of numeric values). Such equations are usually solved /// iteratively as follows: /// \li given a current guess at the solution, \f$ x_i \f$, evaluate the error /// (``residual'') \f$ e_i = f(x_i) \f$ (NOTE that the dimension of /// \f$ x \f$ and \f$ e \f$ do not need to coincide); /// \li use the error to compute an updated guess \f$ x_{i+1} = x_i + g(e_i) \f$; /// \li proceed until a norm of the error is less than the target precision /// \f$ \epsilon \f$. Another convergence criterion may include /// \f$ ||x_{i+1} - x_i|| < \epsilon \f$ . /// \\ /// For example, in the Hartree-Fock method in the density form, one could /// choose \f$ x \equiv \mathbf{P} \f$, the one-electron density matrix, and /// \f$ f(\mathbf{P}) \equiv [\mathbf{F}, \mathbf{P}] \f$ , where /// \f$ \mathbf{F} = \mathbf{F}(\mathbf{P}) \f$ is the Fock matrix, a linear /// function of the density. Because \f$ \mathbf{F} \f$ is a linear function /// of the density and DIIS uses a linear extrapolation, it is possible to /// just extrapolate the Fock matrix itself, i.e. \f$ x \equiv \mathbf{F} \f$ /// and \f$ f(\mathbf{F}) \equiv [\mathbf{F}, \mathbf{P}] \f$ . /// \\ /// Similarly, in the Hartree-Fock method in the molecular orbital /// representation, DIIS is used to extrapolate the Fock matrix, i.e. /// \f$ x \equiv \mathbf{F} \f$ and \f$ f(\mathbf{F}) \equiv \{ F_i^a \} \f$ , /// where \f$ i \f$ and \f$ a \f$ are the occupied and unoccupied orbitals, /// respectively. /// \\ /// Here's a short description of the DIIS method. Given a set of solution /// guess vectors \f$ \{ x_k \}, k=0..i \f$ and the corresponding error /// vectors \f$ \{ e_k \} \f$ DIIS tries to find a linear combination of /// \f$ x \f$ that would minimize the error by solving a simple linear system /// set up from the set of errors. The solution is a vector of coefficients /// \f$ \{ C_k \} \f$ that can be used to obtain an improved \f$ x \f$: /// \f$ x_{\mathrm{extrap},i+1} = \sum\limits_{k=0}^i C_{k,i} x_{k} \f$ /// A more complicated version of DIIS introduces mixing: /// \f$ x_{\mathrm{extrap},i+1} = \sum\limits_{k=0}^i C_{k,i} ( (1-f) x_{k} + f x_{extrap,k} ) \f$ /// Note that the mixing is not used in the first iteration. /// \\ /// The original DIIS reference: P. Pulay, Chem. Phys. Lett. 73, 393 (1980). /// /// \tparam D type of \c x template class DIIS { public: typedef typename diis::traits::element_type value_type; /// Constructor /// \param strt The DIIS extrapolation will begin on the iteration given /// by this integer (default = 1). /// \param ndi This integer maximum number of data sets to retain (default /// = 5). /// \param dmp This nonnegative floating point number is used to dampen /// the DIIS extrapolation (default = 0.0). /// \param ngr The number of iterations in a DIIS group. DIIS /// extrapolation is only used for the first \c ngrdiis of these /// iterations (default = 1). If \c ngr is 1 and \c ngrdiis is /// greater than 0, then DIIS will be used on all iterations after and /// including the start iteration. /// \param ngrdiis The number of DIIS extrapolations to do at the /// beginning of an iteration group. See the documentation for \c ngr /// (default = 1). /// \param mf This real number in [0,1] is used to dampen the DIIS /// extrapolation by mixing the input data with the output data for each /// iteration (default = 0.0), which performs no mixing. The approach /// described in Kerker, Phys. Rev. B, 23, p3082, 1981. DIIS(unsigned int strt=1, unsigned int ndi=5, value_type dmp =0, unsigned int ngr=1, unsigned int ngrdiis=1, value_type mf=0) : error_(0), errorset_(false), start(strt), ndiis(ndi), iter(0), ngroup(ngr), ngroupdiis(ngr), damping_factor(dmp), mixing_fraction(mf) { init(); } ~DIIS() { x_.clear(); errors_.clear(); x_extrap_.clear(); } /// \param[in,out] x On input, the most recent solution guess; on output, /// the extrapolated guess /// \param[in,out] error On input, the most recent error; on output, the /// if \c extrapolate_error \c == \c true will be the extrapolated /// error, otherwise the value unchanged /// \param extrapolate_error whether to extrapolate the error (default = /// false). void extrapolate(D& x, D& error, bool extrapolate_error = false) { using namespace ::libint2::diis; const value_type zero_determinant = std::numeric_limits::epsilon(); const value_type zero_norm = 1.0e-10; iter++; const bool do_mixing = (mixing_fraction != 0.0); const value_type scale = 1.0 + damping_factor; // if have ndiis vectors if (errors_.size() == ndiis) { // holding max # of vectors already? drop the least recent {x, error} pair x_.pop_front(); errors_.pop_front(); if (not x_extrap_.empty()) x_extrap_.pop_front(); EigenMatrixX Bcrop = B_.bottomRightCorner(ndiis-1,ndiis-1); Bcrop.conservativeResize(ndiis,ndiis); B_ = Bcrop; } // push {x, error} to the set x_.push_back(x); errors_.push_back(error); const unsigned int nvec = errors_.size(); assert(x_.size() == errors_.size()); // and compute the most recent elements of B, B(i,j) = for (unsigned int i=0; i < nvec-1; i++) B_(i,nvec-1) = B_(nvec-1,i) = dot_product(errors_[i], errors_[nvec-1]); B_(nvec-1,nvec-1) = dot_product(errors_[nvec-1], errors_[nvec-1]); if (iter == 1) { // the first iteration if (not x_extrap_.empty() && do_mixing) { zero(x); axpy(x, (1.0-mixing_fraction), x_[0]); axpy(x, mixing_fraction, x_extrap_[0]); } } else if (iter > start && (((iter - start) % ngroup) < ngroupdiis)) { // not the first iteration and need to extrapolate? EigenVectorX c; value_type absdetA; unsigned int nskip = 0; // how many oldest vectors to skip for the sake of conditioning? // try zero // skip oldest vectors until found a numerically stable system do { const unsigned int rank = nvec - nskip + 1; // size of matrix A // set up the DIIS linear system: A c = rhs EigenMatrixX A(rank, rank); A.col(0).setConstant(-1.0); A.row(0).setConstant(-1.0); A(0,0) = 0.0; EigenVectorX rhs = EigenVectorX::Zero(rank); rhs[0] = -1.0; value_type norm = 1.0; if (B_(nskip,nskip) > zero_norm) norm = 1.0/B_(nskip,nskip); A.block(1, 1, rank-1, rank-1) = B_.block(nskip, nskip, rank-1, rank-1) * norm; A.diagonal() *= scale; //for (unsigned int i=1; i < rank ; i++) { // for (unsigned int j=1; j <= i ; j++) { // A(i, j) = A(j, i) = B_(i+nskip-1, j+nskip-1) * norm; // if (i==j) A(i, j) *= scale; // } //} #if 0 std::cout << "DIIS: iter=" << iter << " nskip=" << nskip << " nvec=" << nvec << std::endl; std::cout << "DIIS: B=" << B_ << std::endl; std::cout << "DIIS: A=" << A << std::endl; std::cout << "DIIS: rhs=" << rhs << std::endl; #endif // finally, solve the DIIS linear system Eigen::ColPivHouseholderQR A_QR = A.colPivHouseholderQr(); c = A_QR.solve(rhs); absdetA = A_QR.absDeterminant(); //std::cout << "DIIS: |A|=" << absdetA << " sol=" << c << std::endl; ++nskip; } while (absdetA < zero_determinant && nskip < nvec); // while (system is poorly conditioned) // failed? if (absdetA < zero_determinant) { std::ostringstream oss; oss << "DIIS::extrapolate: poorly-conditioned system, |A| = " << absdetA; throw std::domain_error(oss.str()); } --nskip; // undo the last ++ :-( { zero(x); for (unsigned int k=nskip, kk=1; k < nvec; ++k, ++kk) { if (not do_mixing || x_extrap_.empty()) { //std::cout << "contrib " << k << " c=" << c[kk] << ":" << std::endl << x_[k] << std::endl; axpy(x, c[kk], x_[k]); if (extrapolate_error) axpy(error, c[kk], errors_[k]); } else { axpy(x, c[kk] * (1.0 - mixing_fraction), x_[k]); axpy(x, c[kk] * mixing_fraction, x_extrap_[k]); } } } } // do DIIS // only need to keep extrapolated x if doing mixing if (do_mixing) x_extrap_.push_back(x); } /// calling this function forces the extrapolation to start upon next call /// to \c extrapolate() even if this object was initialized with start /// value greater than the current iteration index. void start_extrapolation() { if (start > iter) start = iter+1; } void reinitialize(const D* data = 0) { iter=0; if (data) { const bool do_mixing = (mixing_fraction != 0.0); if (do_mixing) x_extrap_.push_front(*data); } } private: value_type error_; bool errorset_; unsigned int start; unsigned int ndiis; unsigned int iter; unsigned int ngroup; unsigned int ngroupdiis; value_type damping_factor; value_type mixing_fraction; typedef Eigen::Matrix EigenMatrixX; typedef Eigen::Matrix EigenVectorX; EigenMatrixX B_; //!< B(i,j) = std::deque x_; //!< set of most recent x given as input (i.e. not exrapolated) std::deque errors_; //!< set of most recent errors std::deque x_extrap_; //!< set of most recent extrapolated x void set_error(value_type e) { error_ = e; errorset_ = true; } value_type error() { return error_; } void init() { iter = 0; B_ = EigenMatrixX::Zero(ndiis,ndiis); x_.clear(); errors_.clear(); x_extrap_.clear(); //x_.resize(ndiis); //errors_.resize(ndiis); // x_extrap_ is bigger than the other because // it must hold data associated with the next iteration //x_extrap_.resize(diis+1); } }; // class DIIS } // namespace libint2 #include #endif /* _libint2_src_lib_libint_diis_h_ */ libint-2.3.0-beta.3/include/libint2/engine.h000066400000000000000000000670131303576675600205040ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_engine_h_ #define _libint2_src_lib_libint_engine_h_ #ifndef LIBINT2_DOES_NOT_INLINE_ENGINE # define __libint2_engine_inline inline #else # define __libint2_engine_inline #endif #include #if LIBINT2_CPLUSPLUS_STD < 2011 # error "libint2/engine.h requires C++11 support" #endif #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include // the engine will be profiled by default if library was configured with // --enable-profile #ifdef LIBINT2_PROFILE #define LIBINT2_ENGINE_TIMERS // uncomment if want to profile each integral class #define LIBINT2_ENGINE_PROFILE_CLASS #endif // uncomment if want to profile the engine even if library was configured // without --enable-profile //# define LIBINT2_ENGINE_TIMERS namespace libint2 { /// contracted Gaussian geminal = \f$ \sum_i c_i \exp(- \alpha r_{12}^2) \f$, /// represented as a vector of /// {\f$ \alpha_i \f$, \f$ c_i \f$ } pairs typedef std::vector> ContractedGaussianGeminal; constexpr size_t num_geometrical_derivatives(size_t ncenter, size_t deriv_order) { return (deriv_order > 0) ? (num_geometrical_derivatives(ncenter, deriv_order - 1) * (3 * ncenter + deriv_order - 1)) / deriv_order : 1; } template __libint2_engine_inline typename std::remove_all_extents::type* to_ptr1(T (&a)[N]); /// types of operators (operator sets) supported by Engine. /// \warning These must start with 0 and appear in same order as elements of /// BOOST_PP_NBODY_OPERATOR_LIST preprocessor macro (aliases do not need to be included). /// \warning for the sake of nbody() order operators by # of particles enum class Operator { /// overlap overlap = 0, /// electronic kinetic energy, i.e. \f$ -\frac{1}{2} \nabla^2 \f$ kinetic, /// Coulomb potential due to point charges nuclear, /// overlap + (Cartesian) electric dipole moment, //! \f$ x_O, y_O, z_O \f$, where //! \f$ x_O \equiv x - O_x \f$ is relative to //! origin \f$ \vec{O} \f$ emultipole1, /// emultipole1 + (Cartesian) electric quadrupole moment, //! \f$ x^2, xy, xz, y^2, yz, z^2 \f$ emultipole2, /// emultipole2 + (Cartesian) electric octupole moment, //! \f$ x^3, x^2y, x^2z, xy^2, xyz, xz^2, y^3, y^2z, yz^2, z^3 \f$ emultipole3, /// \f$ \delta(\vec{r}_1 - \vec{r}_2) \f$ delta, /// (2-body) Coulomb operator = \f$ r_{12}^{-1} \f$ coulomb, /// alias for Operator::coulomb r12_m1 = coulomb, /// contracted Gaussian geminal cgtg, /// contracted Gaussian geminal times Coulomb cgtg_x_coulomb, /// |Delta . contracted Gaussian geminal|^2 delcgtg2, /// anti-Coulomb operator, \f$ r_{12} \f$ r12, /// alias for Operator::r12 r12_1 = r12, /// erf-attenuated Coulomb operator, /// \f$ \mathrm{erf}(\omega r)/r \f$ erf_coulomb, /// erfc-attenuated Coulomb operator, /// \f$ \mathrm{erfc}(\omega r)/r \f$ erfc_coulomb, // do not modify this invalid = -1, // !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!keep this updated!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! first_1body_oper = overlap, last_1body_oper = emultipole3, first_2body_oper = delta, last_2body_oper = erfc_coulomb, first_oper = first_1body_oper, last_oper = last_2body_oper }; /// @return the particle rank of \c oper inline int rank(Operator oper) { int n = 0; if (oper >= Operator::first_1body_oper && oper <= Operator::last_1body_oper) n = 1; else if (oper >= Operator::first_2body_oper && oper <= Operator::last_2body_oper) n = 2; return n; } namespace detail { struct default_operator_traits { typedef struct { } oper_params_type; static oper_params_type default_params() { return oper_params_type{}; } static constexpr auto nopers = 1u; typedef struct _core_eval_type { template static std::shared_ptr<_core_eval_type> instance(params...) { return nullptr; } } core_eval_type; }; } // namespace detail /// describes operator set \c Op /// @tparam Op a value of type Operator /// \note default describes operator set of size 1 that takes trivial \c /// oper_params_type and \c core_eval_type; /// needs to be specialized for some operator types template struct operator_traits : public detail::default_operator_traits {}; template <> struct operator_traits : public detail::default_operator_traits { /// point charges and their positions typedef std::vector>> oper_params_type; static oper_params_type default_params() { return oper_params_type{}; } typedef libint2::FmEval_Taylor core_eval_type; }; template <> struct operator_traits : public detail::default_operator_traits { /// Cartesian coordinates of the origin with respect to which the dipole /// moment is defined typedef std::array oper_params_type; static oper_params_type default_params() { return oper_params_type{{0,0,0}}; } static constexpr auto nopers = 4u; //!< overlap + 3 dipole components }; template <> struct operator_traits : public operator_traits { static constexpr auto nopers = operator_traits::nopers + 6; //!< overlap + 3 dipoles + 6 quadrupoles }; template <> struct operator_traits : public operator_traits { static constexpr auto nopers = operator_traits::nopers + 10; }; template <> struct operator_traits : public detail::default_operator_traits { typedef libint2::FmEval_Chebyshev7 core_eval_type; }; namespace detail { template struct cgtg_operator_traits : public detail::default_operator_traits { typedef libint2::GaussianGmEval core_eval_type; typedef ContractedGaussianGeminal oper_params_type; }; } // namespace detail template <> struct operator_traits : public detail::cgtg_operator_traits<0> {}; template <> struct operator_traits : public detail::cgtg_operator_traits<-1> {}; template <> struct operator_traits : public detail::cgtg_operator_traits<2> {}; template <> struct operator_traits : public detail::default_operator_traits { typedef libint2::GenericGmEval> core_eval_type; }; template <> struct operator_traits : public detail::default_operator_traits { typedef libint2::GenericGmEval> core_eval_type; }; template <> struct operator_traits : public detail::default_operator_traits { /// the attenuation parameter (0 = zero potential, +infinity = no attenuation) typedef real_t oper_params_type; static oper_params_type default_params() { return oper_params_type{0}; } typedef libint2::GenericGmEval> core_eval_type; }; template <> struct operator_traits : public detail::default_operator_traits { /// the attenuation parameter (0 = no attenuation, +infinity = zero potential) typedef real_t oper_params_type; static oper_params_type default_params() { return oper_params_type{0}; } typedef libint2::GenericGmEval> core_eval_type; }; /// the runtime version of \c operator_traits::default_params() libint2::any default_params(const Operator& oper); namespace detail { template using __core_eval_pack_type = compressed_pair, libint2::detail::CoreEvalScratch>; template using core_eval_pack_type = __core_eval_pack_type::core_eval_type>; } /// types of shell sets supported by Engine, in chemist notation (i.e. '_' /// separates particles) /// \warning macro \c BOOST_PP_NBODY_BRAKET_RANK_TUPLE include the ranks of all /// brakets in \c BraKet /// and macro \c BOOST_PP_NBODY_BRAKET_MAX_INDEX must be equal to the /// max value in this enum enum class BraKet { x_x = 0, xx_xx, xs_xx, xx_xs, xs_xs, invalid = -1, first_1body_braket = x_x, last_1body_braket = x_x, first_2body_braket = xx_xx, last_2body_braket = xs_xs, first_braket = first_1body_braket, last_braket = last_2body_braket }; #define BOOST_PP_NBODY_BRAKET_MAX_INDEX 4 /// @return rank of \c braket inline int rank(BraKet braket) { int n = 0; switch (braket) { case BraKet::x_x: case BraKet::xs_xs: n = 2; break; case BraKet::xs_xx: case BraKet::xx_xs: n = 3; break; case BraKet::xx_xx: n = 4; break; default: assert(false && "missing case in switch"); } return n; } /// @return the default braket for \c oper inline BraKet default_braket(const Operator& oper) { BraKet result; switch (rank(oper)) { case 1: { result = BraKet::x_x; } break; case 2: { result = BraKet::xx_xx; } break; default: assert(false && "missing case in switch"); } return result; } constexpr size_t nopers_2body = static_cast(Operator::last_2body_oper) - static_cast(Operator::first_2body_oper) + 1; constexpr size_t nbrakets_2body = static_cast(BraKet::last_2body_braket) - static_cast(BraKet::first_2body_braket) + 1; constexpr size_t nderivorders_2body = LIBINT2_MAX_DERIV_ORDER + 1; /** * Engine computes integrals of operators (or operator sets) specified by * combination of Operator and BraKet. * This class deprecates OneBodyEngine and TwoBodyEngine. */ class Engine { private: typedef struct { } empty_pod; public: static constexpr auto max_ntargets = std::extent().targets), 0>::value; using target_ptr_vec = std::vector>; /// creates a default Engine that cannot be used for computing integrals; /// to be used as placeholder for copying a usable engine, OR for cleanup of /// thread-local data Engine() : oper_(Operator::invalid), braket_(BraKet::invalid), primdata_(), stack_size_(0), lmax_(-1) { set_precision(std::numeric_limits::epsilon()); } /// Constructs a (usable) Engine /// \param oper a value of Operator type /// \param max_nprim the maximum number of primitives per contracted Gaussian /// shell /// \param max_l the maximum angular momentum of Gaussian shell /// \throw Engine::lmax_exceeded if \c max_l exceeds the angular momentum /// limit of the library /// \param deriv_order if not 0, will compute geometric derivatives of /// Gaussian integrals of order \c deriv_order , /// (default=0) /// \param precision specifies the target precision with which the integrals /// will be computed; the default is the "epsilon" /// of \c real_t type, given by \c /// std::numeric_limits::epsilon(). Currently precision control /// is implemented /// for two-body integrals only. The precision control is somewhat /// empirical, /// hence be conservative. \sa set_precision() /// \param params a value of type /// Engine::operator_traits::oper_params_type specifying the parameters /// of /// the operator set, e.g. position and magnitude of the charges /// creating the Coulomb potential /// for oper == Operator::nuclear. For most values of \c oper /// this is not needed. /// \sa Engine::operator_traits /// \param braket a value of BraKet type /// \warning currently only one-contraction Shell objects are supported; i.e. /// generally-contracted Shells are not yet supported template Engine(Operator oper, size_t max_nprim, int max_l, int deriv_order = 0, real_t precision = std::numeric_limits::epsilon(), Params params = empty_pod(), BraKet braket = BraKet::invalid) : oper_(oper), braket_(braket), spbra_(max_nprim), spket_(max_nprim), lmax_(max_l), deriv_order_(deriv_order), params_(enforce_params_type(oper, params)) { set_precision(precision); initialize(max_nprim); core_eval_pack_ = make_core_eval_pack(oper); // must follow initialize() to // ensure default braket_ has // been set init_core_ints_params(params_); } /// move constructor // intel does not accept "move ctor = default" Engine(Engine&& other) : oper_(other.oper_), braket_(other.braket_), primdata_(std::move(other.primdata_)), spbra_(std::move(other.spbra_)), spket_(std::move(other.spket_)), stack_size_(other.stack_size_), lmax_(other.lmax_), hard_lmax_(other.hard_lmax_), deriv_order_(other.deriv_order_), precision_(other.precision_), ln_precision_(other.ln_precision_), core_eval_pack_(std::move(other.core_eval_pack_)), params_(std::move(other.params_)), core_ints_params_(std::move(other.core_ints_params_)), targets_(std::move(other.targets_)), set_targets_(other.set_targets_), scratch_(std::move(other.scratch_)), scratch2_(other.scratch2_), buildfnptrs_(other.buildfnptrs_) {} /// (deep) copy constructor Engine(const Engine& other) : oper_(other.oper_), braket_(other.braket_), primdata_(other.primdata_.size()), spbra_(other.spbra_), spket_(other.spket_), stack_size_(other.stack_size_), lmax_(other.lmax_), deriv_order_(other.deriv_order_), precision_(other.precision_), ln_precision_(other.ln_precision_), core_eval_pack_(other.core_eval_pack_), params_(other.params_), core_ints_params_(other.core_ints_params_) { initialize(); } ~Engine() { finalize(); } /// move assignment is default Engine& operator=(Engine&& other) { oper_ = other.oper_; braket_ = other.braket_; primdata_ = std::move(other.primdata_); spbra_ = std::move(other.spbra_); spket_ = std::move(other.spket_); stack_size_ = other.stack_size_; lmax_ = other.lmax_; hard_lmax_ = other.hard_lmax_; deriv_order_ = other.deriv_order_; precision_ = other.precision_; ln_precision_ = other.ln_precision_; core_eval_pack_ = std::move(other.core_eval_pack_); params_ = std::move(other.params_); core_ints_params_ = std::move(other.core_ints_params_); targets_ = std::move(other.targets_); set_targets_ = other.set_targets_; scratch_ = std::move(other.scratch_); scratch2_ = other.scratch2_; buildfnptrs_ = other.buildfnptrs_; return *this; } /// (deep) copy assignment Engine& operator=(const Engine& other) { oper_ = other.oper_; braket_ = other.braket_; primdata_.resize(other.primdata_.size()); spbra_ = other.spbra_; spket_ = other.spket_; stack_size_ = other.stack_size_; lmax_ = other.lmax_; deriv_order_ = other.deriv_order_; precision_ = other.precision_; ln_precision_ = other.ln_precision_; core_eval_pack_ = other.core_eval_pack_; params_ = other.params_; core_ints_params_ = other.core_ints_params_; initialize(); return *this; } /// returns the particle rank of the operator int operator_rank() const { return rank(oper_); } /// rank of the braket int braket_rank() const { return rank(braket_); } /// resets operator type void set_oper(Operator new_oper) { if (oper_ != new_oper) { if (rank(new_oper) != operator_rank()) braket_ = BraKet::invalid; oper_ = new_oper; initialize(); } } /// resets braket type void set_braket(BraKet new_braket) { if (braket_ != new_braket) { braket_ = new_braket; initialize(); } } /// resets operator parameters; this may be useful e.g. if need to compute /// Coulomb potential /// integrals over batches of charges for the sake of parallelism. template void set_params(const Params& params) { params_ = params; init_core_ints_params(params_); reset_scratch(); } /// returns a vector that will hold pointers to shell sets computed with /// Engine::compute() /// or other compute functions. Only need to get this vector once, but the /// values will change /// after every compute() call. const target_ptr_vec& results() const { return targets_; } /// reports the number of shell sets that each call to compute() produces. /// this depends on the order of geometrical derivatives requested and /// on the operator set. \sa compute_nshellsets() unsigned int nshellsets() const { return targets_.size(); } /// Computes target shell sets of integrals. /// @return vector of pointers to target shell sets, the number of sets = Engine::nshellsets(); /// if the first pointer equals \c nullptr then all elements were screened out. /// \note resulting shell sets are stored in row-major order. /// \note Call Engine::compute1() or Engine::compute2() directly to avoid extra copies. template __libint2_engine_inline const target_ptr_vec& compute( const libint2::Shell& first_shell, const ShellPack&... rest_of_shells); /// Computes target shell sets of 1-body integrals. /// @return vector of pointers to target shell sets, the number of sets = Engine::nshellsets() /// \note resulting shell sets are stored in row-major order __libint2_engine_inline const target_ptr_vec& compute1( const libint2::Shell& s1, const libint2::Shell& s2); /// Computes target shell sets of 2-body integrals. /// @tparam oper operator /// @tparam braket the integral type /// @tparam deriv_order the derivative order, values greater than 2 not yet supported /// @return vector of pointers to target shell sets, the number of sets = Engine::nshellsets(); /// if the first pointer equals \c nullptr then all elements were screened out. /// \note resulting shell sets are stored in row-major order template __libint2_engine_inline const target_ptr_vec& compute2(const Shell& s1, const Shell& s2, const Shell& s3, const Shell& s4); typedef const target_ptr_vec& (Engine::*compute2_ptr_type)(const Shell& s1, const Shell& s2, const Shell& s3, const Shell& s4); /** this specifies target precision for computing the integrals. * target precision \f$ \epsilon \f$ is used in 3 ways: * (1) to screen out primitive pairs in ShellPair object for which * \f$ {\rm scr}_{12} = \max|c_1| \max|c_2| \exp(-\rho_{12} * |AB|^2)/\gamma_{12} < \epsilon \f$ ; * (2) to screen out primitive quartets outside compute_primdata() for which * \f$ {\rm scr}_{12} {\rm scr}_{34} < \epsilon \f$; * (3) to screen out primitive quartets inside compute_primdata() for which * the prefactor of \f$ F_m(\rho, T) \f$ is smaller * than \f$ \epsilon \f$ . */ void set_precision(real_t prec) { if (prec <= 0.) { precision_ = 0.; ln_precision_ = std::numeric_limits::lowest(); } else { precision_ = prec; ln_precision_ = std::log(precision_); } } /// @return the target precision for computing the integrals /// @sa set_precision(real_t) real_t precision() const { return precision_; } void print_timers() { #ifdef LIBINT2_ENGINE_TIMERS std::cout << "timers: prereq = " << timers.read(0); #ifndef LIBINT2_PROFILE // if libint's profiling was on, engine's build timer // will include its overhead // do not report it, detailed profiling from libint will be printed below std::cout << " build = " << timers.read(1); #endif std::cout << " tform = " << timers.read(2) << std::endl; #endif #ifdef LIBINT2_PROFILE std::cout << "build timers: hrr = " << primdata_[0].timers->read(0) << " vrr = " << primdata_[0].timers->read(1) << std::endl; #endif #ifdef LIBINT2_ENGINE_TIMERS #ifdef LIBINT2_ENGINE_PROFILE_CLASS for (const auto& p : class_profiles) { printf("{\"%s\", %10.5lf, %10.5lf, %10.5lf, %10.5lf, %ld, %ld},\n", p.first.to_string().c_str(), p.second.prereqs, p.second.build_vrr, p.second.build_hrr, p.second.tform, p.second.nshellset, p.second.nprimset); } #endif #endif } /// Exception class to be used when the angular momentum limit is exceeded. class lmax_exceeded : virtual public std::runtime_error { public: lmax_exceeded(const char* task_name, size_t lmax_limit, size_t lmax_requested) : std::runtime_error( "Engine::lmax_exceeded -- angular momentum limit exceeded"), lmax_limit_(lmax_limit), lmax_requested_(lmax_requested) { strncpy(task_name_, task_name, 64); task_name_[64] = '\0'; } ~lmax_exceeded() noexcept {} const char* task_name() const { return static_cast(task_name_); } size_t lmax_limit() const { return lmax_limit_; } size_t lmax_requested() const { return lmax_requested_; } private: char task_name_[65]; size_t lmax_limit_; size_t lmax_requested_; }; private: Operator oper_; BraKet braket_; std::vector primdata_; ShellPair spbra_, spket_; size_t stack_size_; // amount allocated by libint2_init_xxx in // primdata_[0].stack int lmax_; int hard_lmax_; // max L supported by library for this operator type + 1 int deriv_order_; real_t precision_; real_t ln_precision_; any core_eval_pack_; /// operator params any params_; // operator params /// for some operators need core ints params that are computed from operator /// params, /// e.g. integrals of \f$ f_{12}^2 \f$ are computed from parameters of \f$ /// f_{12} \f$ any core_ints_params_; /// makes core ints params from the operator params void init_core_ints_params(const any& params); /// pointers to target shell sets, size is updated by reset_scratch() /// targets_.size() is returned by nshellsets() target_ptr_vec targets_; /// true if targets_ does not point primdata_[0].targets /// hence must set its contents explicitly bool set_targets_; std::vector scratch_; // for transposes and/or transforming to solid harmonics real_t* scratch2_; // &scratch_[0] points to the first block large enough to // hold all target ints // scratch2_ points to second such block. It could point into scratch_ or at // primdata_[0].stack typedef void (*buildfnptr_t)(const Libint_t*); buildfnptr_t* buildfnptrs_; /// reports the number of shell sets that each call to compute() produces. unsigned int compute_nshellsets() const { const unsigned int num_operator_geometrical_derivatives = (oper_ == Operator::nuclear) ? this->nparams() : 0; const auto ncenters = braket_rank() + num_operator_geometrical_derivatives; return nopers() * num_geometrical_derivatives(ncenters, deriv_order_); } void reset_scratch() { const auto nshsets = compute_nshellsets(); targets_.resize(nshsets); set_targets_ = (&targets_[0] != const_cast(primdata_[0].targets)); const auto ncart_max = (lmax_ + 1) * (lmax_ + 2) / 2; const auto target_shellset_size = nshsets * std::pow(ncart_max, braket_rank()); // need to be able to hold 2 sets of target shellsets: the worst case occurs // when dealing with // 1-body Coulomb ints derivatives ... have 2+natom 1st-order derivative sets // (and many more of 2nd and higher) that are stored in scratch // then need to transform to solids. To avoid copying back and forth make // sure that there is enough // room to transform all ints and save them in correct order in single pass const auto need_extra_large_scratch = stack_size_ < target_shellset_size; scratch_.resize(need_extra_large_scratch ? 2 * target_shellset_size : target_shellset_size); scratch2_ = need_extra_large_scratch ? &scratch_[target_shellset_size] : primdata_[0].stack; } __libint2_engine_inline void compute_primdata(Libint_t& primdata, const Shell& s1, const Shell& s2, size_t p1, size_t p2, size_t oset); /// 3-dim array of pointers to help dispatch efficiently based on oper_, /// braket_, and deriv_order_ __libint2_engine_inline const std::vector& compute2_ptrs() const; __libint2_engine_inline void initialize(size_t max_nprim = 0); // generic _initializer __libint2_engine_inline void _initialize(); void finalize() { if (primdata_.size() != 0) { libint2_cleanup_default(&primdata_[0]); } } // finalize() //------- // utils //------- unsigned int nparams() const; unsigned int nopers() const; /// if Params == operator_traits::oper_params_type, will return /// \c any(params) /// else will set return \c any initialized with default value for /// \c operator_traits::oper_params_type /// @param throw_if_wrong_type if true, and Params != /// operator_traits::oper_params_type, will throw std::bad_cast template static any enforce_params_type( Operator oper, const Params& params, bool throw_if_wrong_type = !std::is_same::value); /// @return core eval pack corresponding to /// operator_traits::core_eval_type any make_core_eval_pack(Operator oper) const; //------- // profiling //------- static const bool skip_core_ints = false; }; // struct Engine } // namespace libint2 #ifndef LIBINT2_DOES_NOT_INLINE_ENGINE #include "./engine.impl.h" #endif #endif /* _libint2_src_lib_libint_engine_h_ */ libint-2.3.0-beta.3/include/libint2/engine.impl.h000066400000000000000000002242101303576675600214360ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_engineimpl_h_ #define _libint2_src_lib_libint_engineimpl_h_ #include "./engine.h" #pragma GCC diagnostic push #pragma GCC system_header #include #pragma GCC diagnostic pop #include #include #include // extra PP macros #define BOOST_PP_MAKE_TUPLE_INTERNAL(z, i, last) \ i BOOST_PP_COMMA_IF(BOOST_PP_NOT_EQUAL(i, last)) /// BOOST_PP_MAKE_TUPLE(n) returns (0,1,....n-1) #define BOOST_PP_MAKE_TUPLE(n) \ (BOOST_PP_REPEAT(n, BOOST_PP_MAKE_TUPLE_INTERNAL, BOOST_PP_DEC(n))) // the engine will be profiled by default if library was configured with // --enable-profile #ifdef LIBINT2_PROFILE #define LIBINT2_ENGINE_TIMERS // uncomment if want to profile each integral class #define LIBINT2_ENGINE_PROFILE_CLASS #endif // uncomment if want to profile the engine even if library was configured // without --enable-profile //# define LIBINT2_ENGINE_TIMERS namespace libint2 { template typename std::remove_all_extents::type* to_ptr1(T (&a)[N]) { return reinterpret_cast::type*>(&a); } /// list of libint task names for each Operator type. /// These MUST appear in the same order as in Operator. /// You must also update BOOST_PP_NBODY_OPERATOR_LAST_ONEBODY_INDEX when you add /// one-body ints #define BOOST_PP_NBODY_OPERATOR_LIST \ (overlap, \ (kinetic, \ (elecpot, \ (1emultipole, \ (2emultipole, \ (3emultipole, \ (eri, (eri, (eri, (eri, (eri, (eri, (eri, (eri, BOOST_PP_NIL)))))))))))))) #define BOOST_PP_NBODY_OPERATOR_INDEX_TUPLE \ BOOST_PP_MAKE_TUPLE(BOOST_PP_LIST_SIZE(BOOST_PP_NBODY_OPERATOR_LIST)) #define BOOST_PP_NBODY_OPERATOR_INDEX_LIST \ BOOST_PP_TUPLE_TO_LIST(BOOST_PP_NBODY_OPERATOR_INDEX_TUPLE) #define BOOST_PP_NBODY_OPERATOR_LAST_ONEBODY_INDEX \ 5 // 3emultipole, the 6th member of BOOST_PP_NBODY_OPERATOR_LIST, is the last // 1-body operator // make list of braket indices for n-body ints #define BOOST_PP_NBODY_BRAKET_INDEX_TUPLE \ BOOST_PP_MAKE_TUPLE(BOOST_PP_INC(BOOST_PP_NBODY_BRAKET_MAX_INDEX)) #define BOOST_PP_NBODY_BRAKET_INDEX_LIST \ BOOST_PP_TUPLE_TO_LIST(BOOST_PP_NBODY_BRAKET_INDEX_TUPLE) #define BOOST_PP_NBODY_BRAKET_RANK_TUPLE (2, 3, 4) #define BOOST_PP_NBODY_BRAKET_RANK_LIST \ BOOST_PP_TUPLE_TO_LIST(BOOST_PP_NBODY_BRAKET_RANK_TUPLE) // make list of derivative orders for n-body ints #define BOOST_PP_NBODY_DERIV_ORDER_TUPLE \ BOOST_PP_MAKE_TUPLE(BOOST_PP_INC(LIBINT2_MAX_DERIV_ORDER)) #define BOOST_PP_NBODY_DERIV_ORDER_LIST \ BOOST_PP_TUPLE_TO_LIST(BOOST_PP_NBODY_DERIV_ORDER_TUPLE) /// the runtime version of \c operator_traits::default_params() __libint2_engine_inline libint2::any default_params(const Operator& oper) { switch (static_cast(oper)) { #define BOOST_PP_NBODYENGINE_MCR1(r, data, i, elem) \ case i: \ return operator_traits(i)>::default_params(); BOOST_PP_LIST_FOR_EACH_I(BOOST_PP_NBODYENGINE_MCR1, _, BOOST_PP_NBODY_OPERATOR_LIST) default: break; } assert(false && "missing case in switch"); // unreachable return libint2::any(); } /// Computes target shell sets of integrals. /// @return vector of pointers to target shell sets, the number of sets = /// Engine::nshellsets(); /// if the first pointer equals \c nullptr then all elements were /// screened out. /// \note resulting shell sets are stored in row-major order. /// \note Call Engine::compute1() or Engine::compute2() directly to avoid extra /// copies. template __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute( const libint2::Shell& first_shell, const ShellPack&... rest_of_shells) { constexpr auto nargs = 1 + sizeof...(rest_of_shells); assert(nargs == braket_rank() && "# of arguments to compute() does not match the braket type"); std::array, nargs> shells{{ first_shell, rest_of_shells...}}; if (operator_rank() == 1) { if (nargs == 2) return compute1(shells[0], shells[1]); } else if (operator_rank() == 2) { auto compute_ptr_idx = ((static_cast(oper_) - static_cast(Operator::first_2body_oper)) * nbrakets_2body + (static_cast(braket_) - static_cast(BraKet::first_2body_braket))) * nderivorders_2body + deriv_order_; auto compute_ptr = compute2_ptrs()[compute_ptr_idx]; assert(compute_ptr != nullptr && "2-body compute function not found"); if (nargs == 2) return (this->*compute_ptr)(shells[0], Shell::unit(), shells[1], Shell::unit()); if (nargs == 3) return (this->*compute_ptr)(shells[0], Shell::unit(), shells[1], shells[2]); if (nargs == 4) return (this->*compute_ptr)(shells[0], shells[1], shells[2], shells[3]); } assert(false && "missing feature"); // only reached if missing a feature return targets_; } /// Computes target shell sets of 1-body integrals. /// @return vector of pointers to target shell sets, the number of sets = /// Engine::nshellsets() /// \note resulting shell sets are stored in row-major order __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute1( const libint2::Shell& s1, const libint2::Shell& s2) { // can only handle 1 contraction at a time assert((s1.ncontr() == 1 && s2.ncontr() == 1) && "generally-contracted shells not yet supported"); const auto l1 = s1.contr[0].l; const auto l2 = s2.contr[0].l; assert(l1 <= lmax_ && "the angular momentum limit is exceeded"); assert(l2 <= lmax_ && "the angular momentum limit is exceeded"); // if want nuclear, make sure there is at least one nucleus .. otherwise the // user likely forgot to call set_params if (oper_ == Operator::nuclear && nparams() == 0) throw std::runtime_error( "Engine, but no charges found; forgot to call " "set_params()?"); const auto n1 = s1.size(); const auto n2 = s2.size(); const auto n12 = n1 * n2; const auto ncart1 = s1.cartesian_size(); const auto ncart2 = s2.cartesian_size(); const auto ncart12 = ncart1 * ncart2; // assert # of primitive pairs const auto nprim1 = s1.nprim(); const auto nprim2 = s2.nprim(); const auto nprimpairs = nprim1 * nprim2; assert(nprimpairs <= primdata_.size() && "the max number of primitive pairs exceeded"); auto nparam_sets = nparams(); // keep track if need to set targets_ explicitly bool set_targets = set_targets_; // # of targets computed by libint const auto ntargets = nopers() * num_geometrical_derivatives(2, deriv_order_); // Libint computes derivatives with respect to basis functions only, must // must use translational invariance to recover derivatives w.r.t. operator // degrees of freedom // will compute derivs w.r.t. 2 Gaussian centers + (if nuclear) nparam_sets // operator centers const auto nderivcenters_shset = 2 + (oper_ == Operator::nuclear ? nparam_sets : 0); const auto nderivcoord = 3 * nderivcenters_shset; const auto num_shellsets_computed = nopers() * num_geometrical_derivatives(nderivcenters_shset, deriv_order_); // will use scratch_ if: // - Coulomb ints are computed 1 charge at a time, contributions are // accumulated in scratch_ (unless la==lb==0) // - derivatives on the missing center need to be reconstructed (no need to // accumulate into scratch though) // NB ints in scratch are packed in order const auto accumulate_ints_in_scratch = (oper_ == Operator::nuclear); // adjust max angular momentum, if needed const auto lmax = std::max(l1, l2); assert(lmax <= lmax_ && "the angular momentum limit is exceeded"); // N.B. for l=0 no need to transform to solid harmonics // this is a workaround for the corner case of to oper_ == Operator::nuclear, // and solid harmonics (s|s) integral ... beware the integral storage state // machine const auto tform_to_solids = (s1.contr[0].pure || s2.contr[0].pure) && lmax != 0; // simple (s|s) ints will be computed directly and accumulated in the first // element of stack const auto compute_directly = lmax == 0 && deriv_order_ == 0 && (oper_ == Operator::overlap || oper_ == Operator::nuclear); if (compute_directly) { primdata_[0].stack[0] = 0; targets_[0] = primdata_[0].stack; } if (accumulate_ints_in_scratch) std::fill(begin(scratch_), begin(scratch_) + num_shellsets_computed * ncart12, 0.0); // loop over accumulation batches for (auto pset = 0u; pset != nparam_sets; ++pset) { if (oper_ != Operator::nuclear) assert(nparam_sets == 1 && "unexpected number of operator parameters"); auto p12 = 0; for (auto p1 = 0; p1 != nprim1; ++p1) { for (auto p2 = 0; p2 != nprim2; ++p2, ++p12) { compute_primdata(primdata_[p12], s1, s2, p1, p2, pset); } } primdata_[0].contrdepth = p12; if (compute_directly) { auto& result = primdata_[0].stack[0]; switch (oper_) { case Operator::overlap: for (auto p12 = 0; p12 != primdata_[0].contrdepth; ++p12) result += primdata_[p12]._0_Overlap_0_x[0] * primdata_[p12]._0_Overlap_0_y[0] * primdata_[p12]._0_Overlap_0_z[0]; break; case Operator::nuclear: for (auto p12 = 0; p12 != primdata_[0].contrdepth; ++p12) result += primdata_[p12].LIBINT_T_S_ELECPOT_S(0)[0]; break; default: assert(false && "missing case in switch"); } primdata_[0].targets[0] = &result; } else { buildfnptrs_[s1.contr[0].l * hard_lmax_ + s2.contr[0].l](&primdata_[0]); if (accumulate_ints_in_scratch) { set_targets = true; // - for non-derivative ints and first derivative ints the target // ints computed by libint will appear at the front of targets_ // - for second and higher derivs need to re-index targets, hence // will accumulate later, when computing operator derivatives via // transinv if (deriv_order_ <= 1) { // accumulate targets computed by libint for this pset into the // accumulated targets in scratch auto s_target = &scratch_[0]; for (auto s = 0; s != ntargets; ++s, s_target += ncart12) if (pset != 0) std::transform(primdata_[0].targets[s], primdata_[0].targets[s] + ncart12, s_target, s_target, std::plus()); else std::copy(primdata_[0].targets[s], primdata_[0].targets[s] + ncart12, s_target); } // 2. reconstruct derivatives of nuclear ints for each nucleus // using translational invariance // NB this is done in cartesian basis, otherwise would have to tform // to solids contributions from every atom, rather than the running // total at the end if (deriv_order_ > 0) { switch (deriv_order_) { case 1: { // first 6 shellsets are derivatives with respect to Gaussian // positions // following them are derivs with respect to nuclear coordinates // (3 per nucleus) assert(ntargets == 6 && "unexpected # of targets"); auto dest = &scratch_[0] + (6 + pset * 3) * ncart12; for (auto s = 0; s != 3; ++s, dest += ncart12) { auto src = primdata_[0].targets[s]; for (auto i = 0; i != ncart12; ++i) { dest[i] = -src[i]; } } dest -= 3 * ncart12; for (auto s = 3; s != 6; ++s, dest += ncart12) { auto src = primdata_[0].targets[s]; for (auto i = 0; i != ncart12; ++i) { dest[i] -= src[i]; } } } break; case 2: { // computes upper triangle index // n2 = matrix size times 2 // i,j = indices, i()); else std::copy(primdata_[0].targets[d01], primdata_[0].targets[d01] + ncart12, tgt); } } // use translational invariance to build derivatives w.r.t. // operator centers { // mixed derivatives: first deriv w.r.t. Gaussian, second // w.r.t. operator coord pset const auto c1 = 2 + pset; for (auto c0 = 0; c0 != 2; ++c0) { for (auto xyz0 = 0; xyz0 != 3; ++xyz0) { const auto coord0 = c0 * 3 + xyz0; for (auto xyz1 = 0; xyz1 != 3; ++xyz1) { const auto coord1 = c1 * 3 + xyz1; // coord1 > coord0 const auto coord01_abs = upper_triangle_index_ord( ncoords_times_two, coord0, coord1); auto tgt = &scratch_[coord01_abs * ncart12]; // d2 / dAi dOj = - d2 / dAi dAj { auto coord1_A = xyz1; const auto coord01_A = upper_triangle_index(12, coord0, coord1_A); const auto src = primdata_[0].targets[coord01_A]; for (auto i = 0; i != ncart12; ++i) tgt[i] = -src[i]; } // d2 / dAi dOj -= d2 / dAi dBj { auto coord1_B = 3 + xyz1; const auto coord01_B = upper_triangle_index(12, coord0, coord1_B); const auto src = primdata_[0].targets[coord01_B]; for (auto i = 0; i != ncart12; ++i) tgt[i] -= src[i]; } } } } } // mixed derivs { // operator derivs const auto c0 = 2 + pset; const auto c1 = c0; for (auto xyz0 = 0; xyz0 != 3; ++xyz0) { const auto coord0 = c0 * 3 + xyz0; for (auto xyz1 = xyz0; xyz1 != 3; ++xyz1) { const auto coord1 = c1 * 3 + xyz1; // coord1 > coord0 const auto coord01_abs = upper_triangle_index_ord( ncoords_times_two, coord0, coord1); auto tgt = &scratch_[coord01_abs * ncart12]; // d2 / dOi dOj = d2 / dAi dAj { auto coord0_A = xyz0; auto coord1_A = xyz1; const auto coord01_AA = upper_triangle_index_ord(12, coord0_A, coord1_A); const auto src = primdata_[0].targets[coord01_AA]; for (auto i = 0; i != ncart12; ++i) tgt[i] = src[i]; } // d2 / dOi dOj += d2 / dAi dBj { auto coord0_A = xyz0; auto coord1_B = 3 + xyz1; const auto coord01_AB = upper_triangle_index_ord(12, coord0_A, coord1_B); const auto src = primdata_[0].targets[coord01_AB]; for (auto i = 0; i != ncart12; ++i) tgt[i] += src[i]; } // d2 / dOi dOj += d2 / dBi dAj { auto coord0_B = 3 + xyz0; auto coord1_A = xyz1; const auto coord01_BA = upper_triangle_index_ord(12, coord1_A, coord0_B); const auto src = primdata_[0].targets[coord01_BA]; for (auto i = 0; i != ncart12; ++i) tgt[i] += src[i]; } // d2 / dOi dOj += d2 / dBi dBj { auto coord0_B = 3 + xyz0; auto coord1_B = 3 + xyz1; const auto coord01_BB = upper_triangle_index_ord(12, coord0_B, coord1_B); const auto src = primdata_[0].targets[coord01_BB]; for (auto i = 0; i != ncart12; ++i) tgt[i] += src[i]; } } } } // operator derivs #undef upper_triangle_index } break; default: { assert(deriv_order_ <= 2 && "feature not implemented"); // 1. since # of derivatives changes, remap derivatives computed // by libint; targets_ will hold the "remapped" pointers to // the data using ShellSetDerivIterator = libint2::FixedOrderedIntegerPartitionIterator< std::vector>; ShellSetDerivIterator shellset_gaussian_diter(deriv_order_, 2); ShellSetDerivIterator shellset_full_diter(deriv_order_, nderivcenters_shset); std::vector full_deriv(3 * nderivcenters_shset, 0); std::size_t s = 0; while (shellset_gaussian_diter) { // loop over derivs computed // by libint const auto& s1s2_deriv = *shellset_gaussian_diter; std::copy(begin(s1s2_deriv), end(s1s2_deriv), begin(full_deriv)); const auto full_rank = ShellSetDerivIterator::rank(full_deriv); targets_[full_rank] = primdata_[0].targets[s]; } // use translational invariance to build derivatives w.r.t. // operator centers } } // deriv_order_ switch } // reconstruct derivatives } } // ltot != 0 } // pset (accumulation batches) if (tform_to_solids) { set_targets = false; // where do spherical ints go? auto* spherical_ints = (accumulate_ints_in_scratch) ? scratch2_ : &scratch_[0]; // transform to solid harmonics, one shell set at a time: // for each computed shell set ... for (auto s = 0ul; s != num_shellsets_computed; ++s, spherical_ints += n12) { auto cartesian_ints = accumulate_ints_in_scratch ? &scratch_[s * ncart12] : primdata_[0].targets[s]; // transform if (s1.contr[0].pure && s2.contr[0].pure) { libint2::solidharmonics::tform(l1, l2, cartesian_ints, spherical_ints); } else { if (s1.contr[0].pure) libint2::solidharmonics::tform_rows(l1, n2, cartesian_ints, spherical_ints); else libint2::solidharmonics::tform_cols(n1, l2, cartesian_ints, spherical_ints); } // .. and compute the destination targets_[s] = spherical_ints; } // loop cartesian shell set } // tform to solids if (set_targets) { for (auto s = 0ul; s != num_shellsets_computed; ++s) { auto cartesian_ints = accumulate_ints_in_scratch ? &scratch_[s * ncart12] : primdata_[0].targets[s]; targets_[s] = cartesian_ints; } } return targets_; } // generic _initializer __libint2_engine_inline void Engine::_initialize() { #define BOOST_PP_NBODYENGINE_MCR3_ncenter(product) \ BOOST_PP_TUPLE_ELEM(3, 1, product) #define BOOST_PP_NBODYENGINE_MCR3_default_ncenter(product) \ BOOST_PP_IIF(BOOST_PP_GREATER(BOOST_PP_TUPLE_ELEM(3, 0, product), \ BOOST_PP_NBODY_OPERATOR_LAST_ONEBODY_INDEX), \ 4, 2) #define BOOST_PP_NBODYENGINE_MCR3_NCENTER(product) \ BOOST_PP_IIF( \ BOOST_PP_NOT_EQUAL(BOOST_PP_NBODYENGINE_MCR3_ncenter(product), \ BOOST_PP_NBODYENGINE_MCR3_default_ncenter(product)), \ BOOST_PP_NBODYENGINE_MCR3_ncenter(product), BOOST_PP_EMPTY()) #define BOOST_PP_NBODYENGINE_MCR3_OPER(product) \ BOOST_PP_LIST_AT(BOOST_PP_NBODY_OPERATOR_LIST, \ BOOST_PP_TUPLE_ELEM(3, 0, product)) #define BOOST_PP_NBODYENGINE_MCR3_DERIV(product) \ BOOST_PP_IIF(BOOST_PP_GREATER(BOOST_PP_TUPLE_ELEM(3, 2, product), 0), \ BOOST_PP_TUPLE_ELEM(3, 2, product), BOOST_PP_EMPTY()) #define BOOST_PP_NBODYENGINE_MCR3_task(product) \ BOOST_PP_CAT(BOOST_PP_CAT(BOOST_PP_NBODYENGINE_MCR3_ncenter(product), \ BOOST_PP_NBODYENGINE_MCR3_OPER(product)), \ BOOST_PP_NBODYENGINE_MCR3_DERIV(product)) #define BOOST_PP_NBODYENGINE_MCR3_TASK(product) \ BOOST_PP_IIF( \ BOOST_PP_CAT(LIBINT2_TASK_EXISTS_, \ BOOST_PP_NBODYENGINE_MCR3_task(product)), \ BOOST_PP_CAT(BOOST_PP_CAT(BOOST_PP_NBODYENGINE_MCR3_NCENTER(product), \ BOOST_PP_NBODYENGINE_MCR3_OPER(product)), \ BOOST_PP_NBODYENGINE_MCR3_DERIV(product)), \ default) #define BOOST_PP_NBODYENGINE_MCR3(r, product) \ if (static_cast(oper_) == BOOST_PP_TUPLE_ELEM(3, 0, product) && \ static_cast(rank(braket_)) == BOOST_PP_TUPLE_ELEM(3, 1, product) && \ deriv_order_ == BOOST_PP_TUPLE_ELEM(3, 2, product)) { \ hard_lmax_ = BOOST_PP_CAT(LIBINT2_MAX_AM_, \ BOOST_PP_NBODYENGINE_MCR3_TASK(product)) + \ 1; \ if (lmax_ >= hard_lmax_) { \ throw Engine::lmax_exceeded( \ BOOST_PP_STRINGIZE(BOOST_PP_NBODYENGINE_MCR3_TASK(product)), \ hard_lmax_, lmax_); \ } \ stack_size_ = LIBINT2_PREFIXED_NAME(BOOST_PP_CAT( \ libint2_need_memory_, BOOST_PP_NBODYENGINE_MCR3_TASK(product)))( \ lmax_); \ LIBINT2_PREFIXED_NAME( \ BOOST_PP_CAT(libint2_init_, BOOST_PP_NBODYENGINE_MCR3_TASK(product))) \ (&primdata_[0], lmax_, 0); \ BOOST_PP_IF(BOOST_PP_IS_1(LIBINT2_FLOP_COUNT), \ LIBINT2_PREFIXED_NAME(libint2_init_flopcounter) \ (&primdata_[0], primdata_.size()), BOOST_PP_EMPTY()); \ buildfnptrs_ = to_ptr1(LIBINT2_PREFIXED_NAME(BOOST_PP_CAT( \ libint2_build_, BOOST_PP_NBODYENGINE_MCR3_TASK(product)))); \ reset_scratch(); \ return; \ } BOOST_PP_LIST_FOR_EACH_PRODUCT( BOOST_PP_NBODYENGINE_MCR3, 3, (BOOST_PP_NBODY_OPERATOR_INDEX_LIST, BOOST_PP_NBODY_BRAKET_RANK_LIST, BOOST_PP_NBODY_DERIV_ORDER_LIST)) assert( false && "missing case in switch"); // either deriv_order_ or oper_ is wrong } // _initialize() __libint2_engine_inline void Engine::initialize(size_t max_nprim) { assert(libint2::initialized() && "libint is not initialized"); assert(deriv_order_ <= LIBINT2_MAX_DERIV_ORDER && "exceeded the max derivative order of the library"); // validate braket #ifndef INCLUDE_ONEBODY assert(braket_ != BraKet::x_x && "this braket type not supported by the library; give --enable-1body to configure"); #endif #ifndef INCLUDE_ERI assert(braket_ != BraKet::xx_xx && "this braket type not supported by the library; give --enable-eri to configure"); #endif #ifndef INCLUDE_ERI3 assert((braket_ != BraKet::xs_xx && braket_ != BraKet::xx_xs) && "this braket type not supported by the library; give --enable-eri3 to configure"); #endif #ifndef INCLUDE_ERI2 assert(braket_ != BraKet::xs_xs && "this braket type not supported by the library; give --enable-eri2 to configure"); #endif // initialize braket, if needed if (braket_ == BraKet::invalid) braket_ = default_braket(oper_); if (max_nprim != 0) primdata_.resize(std::pow(max_nprim, braket_rank())); // initialize targets { decltype(targets_)::allocator_type alloc(primdata_[0].targets); targets_ = decltype(targets_)(alloc); // in some cases extra memory use can be avoided if targets_ manages its own // memory // the only instance is where we permute derivative integrals, this calls // for permuting // target indices. const auto permutable_targets = deriv_order_ > 0 && (braket_ == BraKet::xx_xx || braket_ == BraKet::xs_xx || braket_ == BraKet::xx_xs); if (permutable_targets) targets_.reserve(max_ntargets + 1); else targets_.reserve(max_ntargets); // will be resized to appropriate size in reset_scratch via _initialize } #ifdef LIBINT2_ENGINE_TIMERS timers.set_now_overhead(25); #endif #ifdef LIBINT2_PROFILE primdata_[0].timers->set_now_overhead(25); #endif _initialize(); } namespace detail { __libint2_engine_inline std::vector init_compute2_ptrs() { auto max_ncompute2_ptrs = nopers_2body * nbrakets_2body * nderivorders_2body; std::vector result(max_ncompute2_ptrs, nullptr); #define BOOST_PP_NBODYENGINE_MCR7(r, product) \ if (BOOST_PP_TUPLE_ELEM(3, 0, product) >= \ static_cast(Operator::first_2body_oper) && \ BOOST_PP_TUPLE_ELEM(3, 0, product) <= \ static_cast(Operator::last_2body_oper) && \ BOOST_PP_TUPLE_ELEM(3, 1, product) >= \ static_cast(BraKet::first_2body_braket) && \ BOOST_PP_TUPLE_ELEM(3, 1, product) <= \ static_cast(BraKet::last_2body_braket)) { \ auto compute_ptr_idx = ((BOOST_PP_TUPLE_ELEM(3, 0, product) - \ static_cast(Operator::first_2body_oper)) * \ nbrakets_2body + \ (BOOST_PP_TUPLE_ELEM(3, 1, product) - \ static_cast(BraKet::first_2body_braket))) * \ nderivorders_2body + \ BOOST_PP_TUPLE_ELEM(3, 2, product); \ result.at(compute_ptr_idx) = &Engine::compute2< \ static_cast(BOOST_PP_TUPLE_ELEM(3, 0, product)), \ static_cast(BOOST_PP_TUPLE_ELEM(3, 1, product)), \ BOOST_PP_TUPLE_ELEM(3, 2, product)>; \ } BOOST_PP_LIST_FOR_EACH_PRODUCT( BOOST_PP_NBODYENGINE_MCR7, 3, (BOOST_PP_NBODY_OPERATOR_INDEX_LIST, BOOST_PP_NBODY_BRAKET_INDEX_LIST, BOOST_PP_NBODY_DERIV_ORDER_LIST)) return result; } } // namespace detail __libint2_engine_inline const std::vector& Engine::compute2_ptrs() const { static std::vector compute2_ptrs_ = detail::init_compute2_ptrs(); return compute2_ptrs_; } __libint2_engine_inline unsigned int Engine::nparams() const { switch (oper_) { case Operator::nuclear: return params_.as::oper_params_type>() .size(); default: return 1; } return 1; } __libint2_engine_inline unsigned int Engine::nopers() const { switch (static_cast(oper_)) { #define BOOST_PP_NBODYENGINE_MCR4(r, data, i, elem) \ case i: \ return operator_traits(i)>::nopers; BOOST_PP_LIST_FOR_EACH_I(BOOST_PP_NBODYENGINE_MCR4, _, BOOST_PP_NBODY_OPERATOR_LIST) default: break; } assert(false && "missing case in switch"); // unreachable return 0; } template <> __libint2_engine_inline any Engine::enforce_params_type( Operator oper, const any& params, bool throw_if_wrong_type) { any result; switch (static_cast(oper)) { #define BOOST_PP_NBODYENGINE_MCR5A(r, data, i, elem) \ case i: \ if (params.is( \ i)>::oper_params_type>()) { \ result = params; \ } else { \ if (throw_if_wrong_type) throw std::bad_cast(); \ result = operator_traits(i)>::default_params(); \ } \ break; BOOST_PP_LIST_FOR_EACH_I(BOOST_PP_NBODYENGINE_MCR5A, _, BOOST_PP_NBODY_OPERATOR_LIST) default: assert(false && "missing case in switch"); // missed a case? } return result; } template __libint2_engine_inline any Engine::enforce_params_type( Operator oper, const Params& params, bool throw_if_wrong_type) { any result; switch (static_cast(oper)) { #define BOOST_PP_NBODYENGINE_MCR5B(r, data, i, elem) \ case i: \ if (std::is_same( \ i)>::oper_params_type>::value) { \ result = params; \ } else { \ if (throw_if_wrong_type) throw std::bad_cast(); \ result = operator_traits(i)>::default_params(); \ } \ break; BOOST_PP_LIST_FOR_EACH_I(BOOST_PP_NBODYENGINE_MCR5B, _, BOOST_PP_NBODY_OPERATOR_LIST) default: assert(false && "missing case in switch"); // missed a case? } return result; } __libint2_engine_inline any Engine::make_core_eval_pack(Operator oper) const { any result; switch (static_cast(oper)) { #define BOOST_PP_NBODYENGINE_MCR6(r, data, i, elem) \ case i: \ result = libint2::detail::make_compressed_pair( \ operator_traits(i)>::core_eval_type::instance( \ braket_rank() * lmax_ + deriv_order_, \ std::numeric_limits::epsilon()), \ libint2::detail::CoreEvalScratch< \ operator_traits(i)>::core_eval_type>( \ braket_rank() * lmax_ + deriv_order_)); \ break; BOOST_PP_LIST_FOR_EACH_I(BOOST_PP_NBODYENGINE_MCR6, _, BOOST_PP_NBODY_OPERATOR_LIST) default: assert(false && "missing case in switch"); // missed a case? } return result; } __libint2_engine_inline void Engine::init_core_ints_params(const any& params) { if (oper_ == Operator::delcgtg2) { // [g12,[- \Del^2, g12] = 2 (\Del g12) \cdot (\Del g12) // (\Del exp(-a r_12^2) \cdot (\Del exp(-b r_12^2) = 4 a b (r_{12}^2 exp(- // (a+b) r_{12}^2) ) // i.e. need to scale each coefficient by 4 a b auto oparams = params.as::oper_params_type>(); const auto ng = oparams.size(); operator_traits::oper_params_type core_ints_params; core_ints_params.reserve(ng * (ng + 1) / 2); for (size_t b = 0; b < ng; ++b) for (size_t k = 0; k <= b; ++k) { const auto gexp = oparams[b].first + oparams[k].first; const auto gcoeff = oparams[b].second * oparams[k].second * (b == k ? 1 : 2); // if a != b include ab and ba const auto gcoeff_rescaled = 4 * oparams[b].first * oparams[k].first * gcoeff; core_ints_params.push_back(std::make_pair(gexp, gcoeff_rescaled)); } core_ints_params_ = core_ints_params; } else { core_ints_params_ = params; } } __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata, const Shell& s1, const Shell& s2, size_t p1, size_t p2, size_t oset) { const auto& A = s1.O; const auto& B = s2.O; const auto alpha1 = s1.alpha[p1]; const auto alpha2 = s2.alpha[p2]; const auto c1 = s1.contr[0].coeff[p1]; const auto c2 = s2.contr[0].coeff[p2]; const auto gammap = alpha1 + alpha2; const auto oogammap = 1.0 / gammap; const auto rhop_over_alpha1 = alpha2 * oogammap; const auto rhop = alpha1 * rhop_over_alpha1; const auto Px = (alpha1 * A[0] + alpha2 * B[0]) * oogammap; const auto Py = (alpha1 * A[1] + alpha2 * B[1]) * oogammap; const auto Pz = (alpha1 * A[2] + alpha2 * B[2]) * oogammap; const auto AB_x = A[0] - B[0]; const auto AB_y = A[1] - B[1]; const auto AB_z = A[2] - B[2]; const auto AB2_x = AB_x * AB_x; const auto AB2_y = AB_y * AB_y; const auto AB2_z = AB_z * AB_z; assert(LIBINT2_SHELLQUARTET_SET == LIBINT2_SHELLQUARTET_SET_STANDARD && "non-standard shell ordering"); // overlap and kinetic energy ints don't use HRR, hence VRR on both centers // Coulomb potential do HRR on center 1 only #if LIBINT2_DEFINED(eri, PA_x) primdata.PA_x[0] = Px - A[0]; #endif #if LIBINT2_DEFINED(eri, PA_y) primdata.PA_y[0] = Py - A[1]; #endif #if LIBINT2_DEFINED(eri, PA_z) primdata.PA_z[0] = Pz - A[2]; #endif if (oper_ != Operator::nuclear) { #if LIBINT2_DEFINED(eri, PB_x) primdata.PB_x[0] = Px - B[0]; #endif #if LIBINT2_DEFINED(eri, PB_y) primdata.PB_y[0] = Py - B[1]; #endif #if LIBINT2_DEFINED(eri, PB_z) primdata.PB_z[0] = Pz - B[2]; #endif } if (oper_ == Operator::emultipole1 || oper_ == Operator::emultipole2 || oper_ == Operator::emultipole3) { auto& O = params_.as::oper_params_type>(); // same as emultipoleX #if LIBINT2_DEFINED(eri, BO_x) primdata.BO_x[0] = B[0] - O[0]; #endif #if LIBINT2_DEFINED(eri, BO_y) primdata.BO_y[0] = B[1] - O[1]; #endif #if LIBINT2_DEFINED(eri, BO_z) primdata.BO_z[0] = B[2] - O[2]; #endif } #if LIBINT2_DEFINED(eri, oo2z) primdata.oo2z[0] = 0.5 * oogammap; #endif if (oper_ == Operator::nuclear) { // additional factor for electrostatic potential auto& params = params_.as::oper_params_type>(); const auto& C = params[oset].second; #if LIBINT2_DEFINED(eri, PC_x) primdata.PC_x[0] = Px - C[0]; #endif #if LIBINT2_DEFINED(eri, PC_y) primdata.PC_y[0] = Py - C[1]; #endif #if LIBINT2_DEFINED(eri, PC_z) primdata.PC_z[0] = Pz - C[2]; #endif // elecpot uses HRR #if LIBINT2_DEFINED(eri, AB_x) primdata.AB_x[0] = A[0] - B[0]; #endif #if LIBINT2_DEFINED(eri, AB_y) primdata.AB_y[0] = A[1] - B[1]; #endif #if LIBINT2_DEFINED(eri, AB_z) primdata.AB_z[0] = A[2] - B[2]; #endif } decltype(c1) sqrt_PI(1.77245385090551602729816748334); const auto xyz_pfac = sqrt_PI * sqrt(oogammap); const auto ovlp_ss_x = exp(-rhop * AB2_x) * xyz_pfac * c1 * c2; const auto ovlp_ss_y = exp(-rhop * AB2_y) * xyz_pfac; const auto ovlp_ss_z = exp(-rhop * AB2_z) * xyz_pfac; primdata._0_Overlap_0_x[0] = ovlp_ss_x; primdata._0_Overlap_0_y[0] = ovlp_ss_y; primdata._0_Overlap_0_z[0] = ovlp_ss_z; if (oper_ == Operator::kinetic || (deriv_order_ > 0)) { #if LIBINT2_DEFINED(eri, two_alpha0_bra) primdata.two_alpha0_bra[0] = 2.0 * alpha1; #endif #if LIBINT2_DEFINED(eri, two_alpha0_ket) primdata.two_alpha0_ket[0] = 2.0 * alpha2; #endif } if (oper_ == Operator::nuclear) { #if LIBINT2_DEFINED(eri, rho12_over_alpha1) || \ LIBINT2_DEFINED(eri, rho12_over_alpha2) if (deriv_order_ > 0) { #if LIBINT2_DEFINED(eri, rho12_over_alpha1) primdata.rho12_over_alpha1[0] = rhop_over_alpha1; #endif #if LIBINT2_DEFINED(eri, rho12_over_alpha2) primdata.rho12_over_alpha2[0] = alpha1 * oogammap; #endif } #endif #if LIBINT2_DEFINED(eri, PC_x) && LIBINT2_DEFINED(eri, PC_y) && \ LIBINT2_DEFINED(eri, PC_z) const auto PC2 = primdata.PC_x[0] * primdata.PC_x[0] + primdata.PC_y[0] * primdata.PC_y[0] + primdata.PC_z[0] * primdata.PC_z[0]; const auto U = gammap * PC2; const auto mmax = s1.contr[0].l + s2.contr[0].l + deriv_order_; auto* fm_ptr = &(primdata.LIBINT_T_S_ELECPOT_S(0)[0]); auto fm_engine_ptr = core_eval_pack_.as>() .first(); fm_engine_ptr->eval(fm_ptr, U, mmax); decltype(U) two_o_sqrt_PI(1.12837916709551257389615890312); const auto q = params_.as::oper_params_type>()[oset] .first; const auto pfac = -q * sqrt(gammap) * two_o_sqrt_PI * ovlp_ss_x * ovlp_ss_y * ovlp_ss_z; const auto m_fence = mmax + 1; for (auto m = 0; m != m_fence; ++m) { fm_ptr[m] *= pfac; } #endif } } // Engine::compute_primdata() /// computes shell set of integrals of 2-body operator /// \note result is stored in the "chemists"/Mulliken form, (tbra1 tbra2 |tket1 /// tket2), i.e. bra and ket are in chemists meaning; result is packed in /// row-major order. template __libint2_engine_inline const Engine::target_ptr_vec& Engine::compute2( const libint2::Shell& tbra1, const libint2::Shell& tbra2, const libint2::Shell& tket1, const libint2::Shell& tket2) { assert(oper == oper_ && "Engine::compute2 -- operator mismatch"); assert(braket == braket_ && "Engine::compute2 -- braket mismatch"); assert(deriv_order == deriv_order_ && "Engine::compute2 -- deriv_order mismatch"); // // i.e. bra and ket refer to chemists bra and ket // // can only handle 1 contraction at a time assert((tbra1.ncontr() == 1 && tbra2.ncontr() == 1 && tket1.ncontr() == 1 && tket2.ncontr() == 1) && "generally-contracted shells are not yet supported"); // angular momentum limit obeyed? assert(tbra1.contr[0].l <= lmax_ && "the angular momentum limit is exceeded"); assert(tbra2.contr[0].l <= lmax_ && "the angular momentum limit is exceeded"); assert(tket1.contr[0].l <= lmax_ && "the angular momentum limit is exceeded"); assert(tket2.contr[0].l <= lmax_ && "the angular momentum limit is exceeded"); #if LIBINT2_SHELLQUARTET_SET == \ LIBINT2_SHELLQUARTET_SET_STANDARD // standard angular momentum ordering auto swap_bra = (tbra1.contr[0].l < tbra2.contr[0].l); auto swap_ket = (tket1.contr[0].l < tket2.contr[0].l); auto swap_braket = ((braket == BraKet::xx_xx) && (tbra1.contr[0].l + tbra2.contr[0].l > tket1.contr[0].l + tket2.contr[0].l)) || braket == BraKet::xx_xs; #else // orca angular momentum ordering auto swap_bra = (tbra1.contr[0].l > tbra2.contr[0].l); auto swap_ket = (tket1.contr[0].l > tket2.contr[0].l); auto swap_braket = ((braket == BraKet::xx_xx) && (tbra1.contr[0].l + tbra2.contr[0].l < tket1.contr[0].l + tket2.contr[0].l)) || braket == BraKet::xx_xs; assert(false && "feature not implemented"); #endif const auto& bra1 = swap_braket ? (swap_ket ? tket2 : tket1) : (swap_bra ? tbra2 : tbra1); const auto& bra2 = swap_braket ? (swap_ket ? tket1 : tket2) : (swap_bra ? tbra1 : tbra2); const auto& ket1 = swap_braket ? (swap_bra ? tbra2 : tbra1) : (swap_ket ? tket2 : tket1); const auto& ket2 = swap_braket ? (swap_bra ? tbra1 : tbra2) : (swap_ket ? tket1 : tket2); const auto tform = tbra1.contr[0].pure || tbra2.contr[0].pure || tket1.contr[0].pure || tket2.contr[0].pure; const auto permute = swap_braket || swap_bra || swap_ket; const auto use_scratch = permute || tform; // assert # of primitive pairs auto nprim_bra1 = bra1.nprim(); auto nprim_bra2 = bra2.nprim(); auto nprim_ket1 = ket1.nprim(); auto nprim_ket2 = ket2.nprim(); // adjust max angular momentum, if needed auto lmax = std::max(std::max(bra1.contr[0].l, bra2.contr[0].l), std::max(ket1.contr[0].l, ket2.contr[0].l)); assert(lmax <= lmax_ && "the angular momentum limit is exceeded"); const auto lmax_bra = std::max(bra1.contr[0].l, bra2.contr[0].l); const auto lmax_ket = std::max(ket1.contr[0].l, ket2.contr[0].l); #ifdef LIBINT2_ENGINE_PROFILE_CLASS class_id id(bra1.contr[0].l, bra2.contr[0].l, ket1.contr[0].l, ket2.contr[0].l); if (class_profiles.find(id) == class_profiles.end()) { class_profile dummy; class_profiles[id] = dummy; } #endif // compute primitive data #ifdef LIBINT2_ENGINE_TIMERS timers.start(0); #endif { auto p = 0; // this is far less aggressive than should be, but proper analysis // involves both bra and ket *bases* and thus cannot be done on shell-set // basis // probably ln_precision_/2 - 10 is enough spbra_.init(bra1, bra2, ln_precision_); spket_.init(ket1, ket2, ln_precision_); const auto npbra = spbra_.primpairs.size(); const auto npket = spket_.primpairs.size(); for (auto pb = 0; pb != npbra; ++pb) { for (auto pk = 0; pk != npket; ++pk) { if (spbra_.primpairs[pb].scr + spket_.primpairs[pk].scr > ln_precision_) { Libint_t& primdata = primdata_[p]; const auto& sbra1 = bra1; const auto& sbra2 = bra2; const auto& sket1 = ket1; const auto& sket2 = ket2; const auto& spbra = spbra_; const auto& spket = spket_; auto pbra = pb; auto pket = pk; const auto& A = sbra1.O; const auto& B = sbra2.O; const auto& C = sket1.O; const auto& D = sket2.O; const auto& AB = spbra.AB; const auto& CD = spket.AB; const auto& spbrapp = spbra.primpairs[pbra]; const auto& spketpp = spket.primpairs[pket]; const auto& pbra1 = spbrapp.p1; const auto& pbra2 = spbrapp.p2; const auto& pket1 = spketpp.p1; const auto& pket2 = spketpp.p2; const auto alpha0 = sbra1.alpha[pbra1]; const auto alpha1 = sbra2.alpha[pbra2]; const auto alpha2 = sket1.alpha[pket1]; const auto alpha3 = sket2.alpha[pket2]; const auto c0 = sbra1.contr[0].coeff[pbra1]; const auto c1 = sbra2.contr[0].coeff[pbra2]; const auto c2 = sket1.contr[0].coeff[pket1]; const auto c3 = sket2.contr[0].coeff[pket2]; const auto amtot = sbra1.contr[0].l + sket1.contr[0].l + sbra2.contr[0].l + sket2.contr[0].l; const auto gammap = alpha0 + alpha1; const auto oogammap = spbrapp.one_over_gamma; const auto rhop = alpha0 * alpha1 * oogammap; const auto gammaq = alpha2 + alpha3; const auto oogammaq = spketpp.one_over_gamma; const auto rhoq = alpha2 * alpha3 * oogammaq; const auto& P = spbrapp.P; const auto& Q = spketpp.P; const auto PQx = P[0] - Q[0]; const auto PQy = P[1] - Q[1]; const auto PQz = P[2] - Q[2]; const auto PQ2 = PQx * PQx + PQy * PQy + PQz * PQz; const auto K12 = spbrapp.K * spketpp.K; decltype(K12) two_times_M_PI_to_25( 34.986836655249725693); // (2 \pi)^{5/2} const auto gammapq = gammap + gammaq; const auto sqrt_gammapq = sqrt(gammapq); const auto oogammapq = 1.0 / (gammapq); auto pfac = two_times_M_PI_to_25 * K12 * sqrt_gammapq * oogammapq; pfac *= c0 * c1 * c2 * c3; if (std::abs(pfac) >= precision_) { const auto rho = gammap * gammaq * oogammapq; const auto T = PQ2 * rho; auto* gm_ptr = &(primdata.LIBINT_T_SS_EREP_SS(0)[0]); const auto mmax = amtot + deriv_order; if (!skip_core_ints) { switch (oper) { case Operator::coulomb: { const auto& core_eval_ptr = core_eval_pack_ .as>() .first(); core_eval_ptr->eval(gm_ptr, T, mmax); } break; case Operator::cgtg_x_coulomb: { const auto& core_eval_ptr = core_eval_pack_ .as>() .first(); auto& core_eval_scratch = core_eval_pack_ .as>() .second(); const auto& core_ints_params = core_ints_params_.as::oper_params_type>(); core_eval_ptr->eval(gm_ptr, rho, T, mmax, core_ints_params, &core_eval_scratch); } break; case Operator::cgtg: { const auto& core_eval_ptr = core_eval_pack_ .as>() .first(); const auto& core_ints_params = core_ints_params_.as::oper_params_type>(); core_eval_ptr->eval(gm_ptr, rho, T, mmax, core_ints_params); } break; case Operator::delcgtg2: { const auto& core_eval_ptr = core_eval_pack_ .as>() .first(); const auto& core_ints_params = core_ints_params_.as::oper_params_type>(); core_eval_ptr->eval(gm_ptr, rho, T, mmax, core_ints_params); } break; case Operator::delta: { const auto& core_eval_ptr = core_eval_pack_ .as>() .first(); core_eval_ptr->eval(gm_ptr, rho, T, mmax); } break; case Operator::r12: { const auto& core_eval_ptr = core_eval_pack_ .as>() .first(); core_eval_ptr->eval(gm_ptr, rho, T, mmax); } break; case Operator::erf_coulomb: { const auto& core_eval_ptr = core_eval_pack_ .as>() .first(); auto core_ints_params = core_ints_params_.as::oper_params_type>(); core_eval_ptr->eval(gm_ptr, rho, T, mmax, core_ints_params); } break; case Operator::erfc_coulomb: { const auto& core_eval_ptr = core_eval_pack_ .as>() .first(); auto core_ints_params = core_ints_params_.as::oper_params_type>(); core_eval_ptr->eval(gm_ptr, rho, T, mmax, core_ints_params); } break; default: assert(false && "missing case in a switch"); // unreachable } } for (auto m = 0; m != mmax + 1; ++m) { gm_ptr[m] *= pfac; } if (mmax != 0) { if (braket == BraKet::xx_xx) { #if LIBINT2_DEFINED(eri, PA_x) primdata.PA_x[0] = P[0] - A[0]; #endif #if LIBINT2_DEFINED(eri, PA_y) primdata.PA_y[0] = P[1] - A[1]; #endif #if LIBINT2_DEFINED(eri, PA_z) primdata.PA_z[0] = P[2] - A[2]; #endif #if LIBINT2_DEFINED(eri, PB_x) primdata.PB_x[0] = P[0] - B[0]; #endif #if LIBINT2_DEFINED(eri, PB_y) primdata.PB_y[0] = P[1] - B[1]; #endif #if LIBINT2_DEFINED(eri, PB_z) primdata.PB_z[0] = P[2] - B[2]; #endif } if (braket != BraKet::xs_xs) { #if LIBINT2_DEFINED(eri, QC_x) primdata.QC_x[0] = Q[0] - C[0]; #endif #if LIBINT2_DEFINED(eri, QC_y) primdata.QC_y[0] = Q[1] - C[1]; #endif #if LIBINT2_DEFINED(eri, QC_z) primdata.QC_z[0] = Q[2] - C[2]; #endif #if LIBINT2_DEFINED(eri, QD_x) primdata.QD_x[0] = Q[0] - D[0]; #endif #if LIBINT2_DEFINED(eri, QD_y) primdata.QD_y[0] = Q[1] - D[1]; #endif #if LIBINT2_DEFINED(eri, QD_z) primdata.QD_z[0] = Q[2] - D[2]; #endif } if (braket == BraKet::xx_xx) { #if LIBINT2_DEFINED(eri, AB_x) primdata.AB_x[0] = AB[0]; #endif #if LIBINT2_DEFINED(eri, AB_y) primdata.AB_y[0] = AB[1]; #endif #if LIBINT2_DEFINED(eri, AB_z) primdata.AB_z[0] = AB[2]; #endif #if LIBINT2_DEFINED(eri, BA_x) primdata.BA_x[0] = -AB[0]; #endif #if LIBINT2_DEFINED(eri, BA_y) primdata.BA_y[0] = -AB[1]; #endif #if LIBINT2_DEFINED(eri, BA_z) primdata.BA_z[0] = -AB[2]; #endif } if (braket != BraKet::xs_xs) { #if LIBINT2_DEFINED(eri, CD_x) primdata.CD_x[0] = CD[0]; #endif #if LIBINT2_DEFINED(eri, CD_y) primdata.CD_y[0] = CD[1]; #endif #if LIBINT2_DEFINED(eri, CD_z) primdata.CD_z[0] = CD[2]; #endif #if LIBINT2_DEFINED(eri, DC_x) primdata.DC_x[0] = -CD[0]; #endif #if LIBINT2_DEFINED(eri, DC_y) primdata.DC_y[0] = -CD[1]; #endif #if LIBINT2_DEFINED(eri, DC_z) primdata.DC_z[0] = -CD[2]; #endif } const auto gammap_o_gammapgammaq = oogammapq * gammap; const auto gammaq_o_gammapgammaq = oogammapq * gammaq; const auto Wx = (gammap_o_gammapgammaq * P[0] + gammaq_o_gammapgammaq * Q[0]); const auto Wy = (gammap_o_gammapgammaq * P[1] + gammaq_o_gammapgammaq * Q[1]); const auto Wz = (gammap_o_gammapgammaq * P[2] + gammaq_o_gammapgammaq * Q[2]); if (deriv_order > 0 || lmax_bra > 0) { #if LIBINT2_DEFINED(eri, WP_x) primdata.WP_x[0] = Wx - P[0]; #endif #if LIBINT2_DEFINED(eri, WP_y) primdata.WP_y[0] = Wy - P[1]; #endif #if LIBINT2_DEFINED(eri, WP_z) primdata.WP_z[0] = Wz - P[2]; #endif } if (deriv_order > 0 || lmax_ket > 0) { #if LIBINT2_DEFINED(eri, WQ_x) primdata.WQ_x[0] = Wx - Q[0]; #endif #if LIBINT2_DEFINED(eri, WQ_y) primdata.WQ_y[0] = Wy - Q[1]; #endif #if LIBINT2_DEFINED(eri, WQ_z) primdata.WQ_z[0] = Wz - Q[2]; #endif } #if LIBINT2_DEFINED(eri, oo2z) primdata.oo2z[0] = 0.5 * oogammap; #endif #if LIBINT2_DEFINED(eri, oo2e) primdata.oo2e[0] = 0.5 * oogammaq; #endif #if LIBINT2_DEFINED(eri, oo2ze) primdata.oo2ze[0] = 0.5 * oogammapq; #endif #if LIBINT2_DEFINED(eri, roz) primdata.roz[0] = rho * oogammap; #endif #if LIBINT2_DEFINED(eri, roe) primdata.roe[0] = rho * oogammaq; #endif // using ITR? #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_0_0_x) primdata.TwoPRepITR_pfac0_0_0_x[0] = -(alpha1 * AB[0] + alpha3 * CD[0]) * oogammap; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_0_0_y) primdata.TwoPRepITR_pfac0_0_0_y[0] = -(alpha1 * AB[1] + alpha3 * CD[1]) * oogammap; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_0_0_z) primdata.TwoPRepITR_pfac0_0_0_z[0] = -(alpha1 * AB[2] + alpha3 * CD[2]) * oogammap; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_1_0_x) primdata.TwoPRepITR_pfac0_1_0_x[0] = -(alpha1 * AB[0] + alpha3 * CD[0]) * oogammaq; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_1_0_y) primdata.TwoPRepITR_pfac0_1_0_y[0] = -(alpha1 * AB[1] + alpha3 * CD[1]) * oogammaq; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_1_0_z) primdata.TwoPRepITR_pfac0_1_0_z[0] = -(alpha1 * AB[2] + alpha3 * CD[2]) * oogammaq; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_0_1_x) primdata.TwoPRepITR_pfac0_0_1_x[0] = (alpha0 * AB[0] + alpha2 * CD[0]) * oogammap; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_0_1_y) primdata.TwoPRepITR_pfac0_0_1_y[0] = (alpha0 * AB[1] + alpha2 * CD[1]) * oogammap; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_0_1_z) primdata.TwoPRepITR_pfac0_0_1_z[0] = (alpha0 * AB[2] + alpha2 * CD[2]) * oogammap; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_1_1_x) primdata.TwoPRepITR_pfac0_1_1_x[0] = (alpha0 * AB[0] + alpha2 * CD[0]) * oogammaq; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_1_1_y) primdata.TwoPRepITR_pfac0_1_1_y[0] = (alpha0 * AB[1] + alpha2 * CD[1]) * oogammaq; #endif #if LIBINT2_DEFINED(eri, TwoPRepITR_pfac0_1_1_z) primdata.TwoPRepITR_pfac0_1_1_z[0] = (alpha0 * AB[2] + alpha2 * CD[2]) * oogammaq; #endif #if LIBINT2_DEFINED(eri, eoz) primdata.eoz[0] = gammaq * oogammap; #endif #if LIBINT2_DEFINED(eri, zoe) primdata.zoe[0] = gammap * oogammaq; #endif // prefactors for derivative ERI relations if (deriv_order > 0) { #if LIBINT2_DEFINED(eri, alpha1_rho_over_zeta2) primdata.alpha1_rho_over_zeta2[0] = alpha0 * (oogammap * gammaq_o_gammapgammaq); #endif #if LIBINT2_DEFINED(eri, alpha2_rho_over_zeta2) primdata.alpha2_rho_over_zeta2[0] = alpha1 * (oogammap * gammaq_o_gammapgammaq); #endif #if LIBINT2_DEFINED(eri, alpha3_rho_over_eta2) primdata.alpha3_rho_over_eta2[0] = alpha2 * (oogammaq * gammap_o_gammapgammaq); #endif #if LIBINT2_DEFINED(eri, alpha4_rho_over_eta2) primdata.alpha4_rho_over_eta2[0] = alpha3 * (oogammaq * gammap_o_gammapgammaq); #endif #if LIBINT2_DEFINED(eri, alpha1_over_zetapluseta) primdata.alpha1_over_zetapluseta[0] = alpha0 * oogammapq; #endif #if LIBINT2_DEFINED(eri, alpha2_over_zetapluseta) primdata.alpha2_over_zetapluseta[0] = alpha1 * oogammapq; #endif #if LIBINT2_DEFINED(eri, alpha3_over_zetapluseta) primdata.alpha3_over_zetapluseta[0] = alpha2 * oogammapq; #endif #if LIBINT2_DEFINED(eri, alpha4_over_zetapluseta) primdata.alpha4_over_zetapluseta[0] = alpha3 * oogammapq; #endif #if LIBINT2_DEFINED(eri, rho12_over_alpha1) primdata.rho12_over_alpha1[0] = alpha1 * oogammap; #endif #if LIBINT2_DEFINED(eri, rho12_over_alpha2) primdata.rho12_over_alpha2[0] = alpha0 * oogammap; #endif #if LIBINT2_DEFINED(eri, rho34_over_alpha3) primdata.rho34_over_alpha3[0] = alpha3 * oogammaq; #endif #if LIBINT2_DEFINED(eri, rho34_over_alpha4) primdata.rho34_over_alpha4[0] = alpha2 * oogammaq; #endif #if LIBINT2_DEFINED(eri, two_alpha0_bra) primdata.two_alpha0_bra[0] = 2.0 * alpha0; #endif #if LIBINT2_DEFINED(eri, two_alpha0_ket) primdata.two_alpha0_ket[0] = 2.0 * alpha1; #endif #if LIBINT2_DEFINED(eri, two_alpha1_bra) primdata.two_alpha1_bra[0] = 2.0 * alpha2; #endif #if LIBINT2_DEFINED(eri, two_alpha1_ket) primdata.two_alpha1_ket[0] = 2.0 * alpha3; #endif } } // m != 0 ++p; } // prefac-based prim quartet screen } // rough prim quartet screen based on pair values } // ket prim pair } // bra prim pair primdata_[0].contrdepth = p; } #ifdef LIBINT2_ENGINE_TIMERS const auto t0 = timers.stop(0); #ifdef LIBINT2_ENGINE_PROFILE_CLASS class_profiles[id].prereqs += t0.count(); if (primdata_[0].contrdepth != 0) { class_profiles[id].nshellset += 1; class_profiles[id].nprimset += primdata_[0].contrdepth; } #endif #endif // all primitive combinations screened out? set 1st target ptr to nullptr if (primdata_[0].contrdepth == 0) { targets_[0] = nullptr; return targets_; } // compute directly (ss|ss) const auto compute_directly = lmax == 0 && deriv_order == 0; if (compute_directly) { #ifdef LIBINT2_ENGINE_TIMERS timers.start(1); #endif auto& stack = primdata_[0].stack[0]; stack = 0; for (auto p = 0; p != primdata_[0].contrdepth; ++p) stack += primdata_[p].LIBINT_T_SS_EREP_SS(0)[0]; primdata_[0].targets[0] = primdata_[0].stack; #ifdef LIBINT2_ENGINE_TIMERS const auto t1 = timers.stop(1); #ifdef LIBINT2_ENGINE_PROFILE_CLASS class_profiles[id].build_vrr += t1.count(); #endif #endif } // compute directly else { // call libint #ifdef LIBINT2_ENGINE_TIMERS #ifdef LIBINT2_PROFILE const auto t1_hrr_start = primdata_[0].timers->read(0); const auto t1_vrr_start = primdata_[0].timers->read(1); #endif timers.start(1); #endif size_t buildfnidx; switch (braket) { case BraKet::xx_xx: buildfnidx = ((bra1.contr[0].l * hard_lmax_ + bra2.contr[0].l) * hard_lmax_ + ket1.contr[0].l) * hard_lmax_ + ket2.contr[0].l; break; case BraKet::xs_xx: case BraKet::xx_xs: buildfnidx = (bra1.contr[0].l * hard_lmax_ + ket1.contr[0].l) * hard_lmax_ + ket2.contr[0].l; #ifdef ERI3_PURE_SH if (bra1.contr[0].l > 1) assert(bra1.contr[0].pure && "library assumes a solid harmonics shell in bra of a 3-center " "2-body int, but a cartesian shell given"); #endif break; case BraKet::xs_xs: buildfnidx = bra1.contr[0].l * hard_lmax_ + ket1.contr[0].l; #ifdef ERI2_PURE_SH if (bra1.contr[0].l > 1) assert(bra1.contr[0].pure && "library assumes solid harmonics shells in a 2-center " "2-body int, but a cartesian shell given in bra"); if (ket1.contr[0].l > 1) assert(ket1.contr[0].pure && "library assumes solid harmonics shells in a 2-center " "2-body int, but a cartesian shell given in bra"); #endif break; default: assert(false && "invalid braket"); } assert(buildfnptrs_[buildfnidx] && "null build function ptr"); buildfnptrs_[buildfnidx](&primdata_[0]); #ifdef LIBINT2_ENGINE_TIMERS const auto t1 = timers.stop(1); #ifdef LIBINT2_ENGINE_PROFILE_CLASS #ifndef LIBINT2_PROFILE class_profiles[id].build_vrr += t1.count(); #else class_profiles[id].build_hrr += primdata_[0].timers->read(0) - t1_hrr_start; class_profiles[id].build_vrr += primdata_[0].timers->read(1) - t1_vrr_start; #endif #endif #endif #ifdef LIBINT2_ENGINE_TIMERS timers.start(2); #endif const auto ntargets = nshellsets(); // if needed, permute and transform if (use_scratch) { constexpr auto using_scalar_real = std::is_same::value || std::is_same::value; static_assert(using_scalar_real, "Libint2 C++11 API only supports fundamental real types"); typedef Eigen::Matrix Matrix; // a 2-d view of the 4-d source tensor const auto nr1_cart = bra1.cartesian_size(); const auto nr2_cart = bra2.cartesian_size(); const auto nc1_cart = ket1.cartesian_size(); const auto nc2_cart = ket2.cartesian_size(); const auto ncol_cart = nc1_cart * nc2_cart; const auto n1234_cart = nr1_cart * nr2_cart * ncol_cart; const auto nr1 = bra1.size(); const auto nr2 = bra2.size(); const auto nc1 = ket1.size(); const auto nc2 = ket2.size(); const auto nrow = nr1 * nr2; const auto ncol = nc1 * nc2; // a 2-d view of the 4-d target tensor const auto nr1_tgt = tbra1.size(); const auto nr2_tgt = tbra2.size(); const auto nc1_tgt = tket1.size(); const auto nc2_tgt = tket2.size(); const auto ncol_tgt = nc1_tgt * nc2_tgt; const auto n_tgt = nr1_tgt * nr2_tgt * ncol_tgt; auto hotscr = &scratch_[0]; // points to the hot scratch // transform to solid harmonics first, then unpermute, if necessary for (auto s = 0; s != ntargets; ++s) { // when permuting derivatives may need to permute shellsets also, not // just integrals // within shellsets; this will poins where source shellset s should end // up auto s_target = s; auto source = primdata_[0].targets[s]; // points to the most recent result auto target = hotscr; if (bra1.contr[0].pure) { libint2::solidharmonics::transform_first( bra1.contr[0].l, nr2_cart * ncol_cart, source, target); std::swap(source, target); } if (bra2.contr[0].pure) { libint2::solidharmonics::transform_inner(bra1.size(), bra2.contr[0].l, ncol_cart, source, target); std::swap(source, target); } if (ket1.contr[0].pure) { libint2::solidharmonics::transform_inner(nrow, ket1.contr[0].l, nc2_cart, source, target); std::swap(source, target); } if (ket2.contr[0].pure) { libint2::solidharmonics::transform_last( bra1.size() * bra2.size() * ket1.size(), ket2.contr[0].l, source, target); std::swap(source, target); } // need to permute? if (permute) { // loop over rows of the source matrix const auto* src_row_ptr = source; auto tgt_ptr = target; // if permuting derivatives ints must update their derivative index switch (deriv_order) { case 0: break; // nothing to do case 1: { const unsigned mapDerivIndex1[2][2][2][12] = { {{{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11}, {0, 1, 2, 3, 4, 5, 9, 10, 11, 6, 7, 8}}, {{3, 4, 5, 0, 1, 2, 6, 7, 8, 9, 10, 11}, {3, 4, 5, 0, 1, 2, 9, 10, 11, 6, 7, 8}}}, {{{6, 7, 8, 9, 10, 11, 0, 1, 2, 3, 4, 5}, {9, 10, 11, 6, 7, 8, 0, 1, 2, 3, 4, 5}}, {{6, 7, 8, 9, 10, 11, 3, 4, 5, 0, 1, 2}, {9, 10, 11, 6, 7, 8, 3, 4, 5, 0, 1, 2}}}}; s_target = mapDerivIndex1[swap_braket][swap_bra][swap_ket][s]; } break; case 2: { const unsigned mapDerivIndex2[2][2][2][78] = { {{{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77}, {0, 1, 2, 3, 4, 5, 9, 10, 11, 6, 7, 8, 12, 13, 14, 15, 16, 20, 21, 22, 17, 18, 19, 23, 24, 25, 26, 30, 31, 32, 27, 28, 29, 33, 34, 35, 39, 40, 41, 36, 37, 38, 42, 43, 47, 48, 49, 44, 45, 46, 50, 54, 55, 56, 51, 52, 53, 72, 73, 74, 60, 65, 69, 75, 76, 61, 66, 70, 77, 62, 67, 71, 57, 58, 59, 63, 64, 68}}, {{33, 34, 35, 3, 14, 24, 36, 37, 38, 39, 40, 41, 42, 43, 4, 15, 25, 44, 45, 46, 47, 48, 49, 50, 5, 16, 26, 51, 52, 53, 54, 55, 56, 0, 1, 2, 6, 7, 8, 9, 10, 11, 12, 13, 17, 18, 19, 20, 21, 22, 23, 27, 28, 29, 30, 31, 32, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77}, {33, 34, 35, 3, 14, 24, 39, 40, 41, 36, 37, 38, 42, 43, 4, 15, 25, 47, 48, 49, 44, 45, 46, 50, 5, 16, 26, 54, 55, 56, 51, 52, 53, 0, 1, 2, 9, 10, 11, 6, 7, 8, 12, 13, 20, 21, 22, 17, 18, 19, 23, 30, 31, 32, 27, 28, 29, 72, 73, 74, 60, 65, 69, 75, 76, 61, 66, 70, 77, 62, 67, 71, 57, 58, 59, 63, 64, 68}}}, {{{57, 58, 59, 60, 61, 62, 6, 17, 27, 36, 44, 51, 63, 64, 65, 66, 67, 7, 18, 28, 37, 45, 52, 68, 69, 70, 71, 8, 19, 29, 38, 46, 53, 72, 73, 74, 9, 20, 30, 39, 47, 54, 75, 76, 10, 21, 31, 40, 48, 55, 77, 11, 22, 32, 41, 49, 56, 0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 16, 23, 24, 25, 26, 33, 34, 35, 42, 43, 50}, {72, 73, 74, 60, 65, 69, 9, 20, 30, 39, 47, 54, 75, 76, 61, 66, 70, 10, 21, 31, 40, 48, 55, 77, 62, 67, 71, 11, 22, 32, 41, 49, 56, 57, 58, 59, 6, 17, 27, 36, 44, 51, 63, 64, 7, 18, 28, 37, 45, 52, 68, 8, 19, 29, 38, 46, 53, 0, 1, 2, 3, 4, 5, 12, 13, 14, 15, 16, 23, 24, 25, 26, 33, 34, 35, 42, 43, 50}}, {{57, 58, 59, 60, 61, 62, 36, 44, 51, 6, 17, 27, 63, 64, 65, 66, 67, 37, 45, 52, 7, 18, 28, 68, 69, 70, 71, 38, 46, 53, 8, 19, 29, 72, 73, 74, 39, 47, 54, 9, 20, 30, 75, 76, 40, 48, 55, 10, 21, 31, 77, 41, 49, 56, 11, 22, 32, 33, 34, 35, 3, 14, 24, 42, 43, 4, 15, 25, 50, 5, 16, 26, 0, 1, 2, 12, 13, 23}, {72, 73, 74, 60, 65, 69, 39, 47, 54, 9, 20, 30, 75, 76, 61, 66, 70, 40, 48, 55, 10, 21, 31, 77, 62, 67, 71, 41, 49, 56, 11, 22, 32, 57, 58, 59, 36, 44, 51, 6, 17, 27, 63, 64, 37, 45, 52, 7, 18, 28, 68, 38, 46, 53, 8, 19, 29, 33, 34, 35, 3, 14, 24, 42, 43, 4, 15, 25, 50, 5, 16, 26, 0, 1, 2, 12, 13, 23}}}}; s_target = mapDerivIndex2[swap_braket][swap_bra][swap_ket][s]; } break; default: assert(false && "3-rd and higher derivatives not yet generalized"); } for (auto r1 = 0; r1 != nr1; ++r1) { for (auto r2 = 0; r2 != nr2; ++r2, src_row_ptr += ncol) { typedef Eigen::Map ConstMap; typedef Eigen::Map Map; typedef Eigen::Map> StridedMap; // represent this source row as a matrix ConstMap src_blk_mat(src_row_ptr, nc1, nc2); // and copy to the block of the target matrix if (swap_braket) { // if swapped bra and ket, a row of source becomes a column // of // target // source row {r1,r2} is mapped to target column {r1,r2} if // !swap_ket, else to {r2,r1} const auto tgt_col_idx = !swap_ket ? r1 * nr2 + r2 : r2 * nr1 + r1; StridedMap tgt_blk_mat( tgt_ptr + tgt_col_idx, nr1_tgt, nr2_tgt, Eigen::Stride( nr2_tgt * ncol_tgt, ncol_tgt)); if (swap_bra) tgt_blk_mat = src_blk_mat.transpose(); else tgt_blk_mat = src_blk_mat; } else { // source row {r1,r2} is mapped to target row {r1,r2} if // !swap_bra, else to {r2,r1} const auto tgt_row_idx = !swap_bra ? r1 * nr2 + r2 : r2 * nr1 + r1; Map tgt_blk_mat(tgt_ptr + tgt_row_idx * ncol, nc1_tgt, nc2_tgt); if (swap_ket) tgt_blk_mat = src_blk_mat.transpose(); else tgt_blk_mat = src_blk_mat; } } // end of loop } // over rows of source std::swap(source, target); } // need to permute? // if the integrals ended up in scratch_, keep them there, update the // hot buffer // to the next available scratch space, and update targets_ if (source != primdata_[0].targets[s]) { hotscr += n1234_cart; if (s != s_target) assert(set_targets_ && "logic error"); // mess if targets_ points // to primdata_[0].targets targets_[s_target] = source; } else { // only needed if permuted derivs or set_targets_ is true // for simplicity always set targets_ if (s != s_target) assert(set_targets_ && "logic error"); // mess if targets_ points // to primdata_[0].targets targets_[s_target] = source; } } // loop over shellsets } // if need_scratch => needed to transpose and/or tform else { // did not use scratch? may still need to update targets_ if (set_targets_) { for (auto s = 0; s != ntargets; ++s) targets_[s] = primdata_[0].targets[s]; } } #ifdef LIBINT2_ENGINE_TIMERS const auto t2 = timers.stop(2); #ifdef LIBINT2_ENGINE_PROFILE_CLASS class_profiles[id].tform += t2.count(); #endif #endif } // not (ss|ss) return targets_; } #undef BOOST_PP_NBODY_OPERATOR_LIST #undef BOOST_PP_NBODY_OPERATOR_INDEX_TUPLE #undef BOOST_PP_NBODY_OPERATOR_INDEX_LIST #undef BOOST_PP_NBODY_BRAKET_INDEX_TUPLE #undef BOOST_PP_NBODY_BRAKET_INDEX_LIST #undef BOOST_PP_NBODY_DERIV_ORDER_TUPLE #undef BOOST_PP_NBODY_DERIV_ORDER_LIST #undef BOOST_PP_NBODYENGINE_MCR3 #undef BOOST_PP_NBODYENGINE_MCR3_ncenter #undef BOOST_PP_NBODYENGINE_MCR3_default_ncenter #undef BOOST_PP_NBODYENGINE_MCR3_NCENTER #undef BOOST_PP_NBODYENGINE_MCR3_OPER #undef BOOST_PP_NBODYENGINE_MCR3_DERIV #undef BOOST_PP_NBODYENGINE_MCR3_task #undef BOOST_PP_NBODYENGINE_MCR3_TASK #undef BOOST_PP_NBODYENGINE_MCR4 #undef BOOST_PP_NBODYENGINE_MCR5 #undef BOOST_PP_NBODYENGINE_MCR6 #undef BOOST_PP_NBODYENGINE_MCR7 #ifdef LIBINT2_DOES_NOT_INLINE_ENGINE template any Engine::enforce_params_type( Operator oper, const Engine::empty_pod& params, bool throw_if_wrong_type); template const Engine::target_ptr_vec& Engine::compute( const Shell& first_shell, const Shell&); template const Engine::target_ptr_vec& Engine::compute( const Shell& first_shell, const Shell&, const Shell&); template const Engine::target_ptr_vec& Engine::compute( const Shell& first_shell, const Shell&, const Shell&, const Shell&); #endif } // namespace libint2 #endif /* _libint2_src_lib_libint_engineimpl_h_ */ libint-2.3.0-beta.3/include/libint2/shell.h000066400000000000000000000322341303576675600203430ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_shell_h_ #define _libint2_src_lib_libint_shell_h_ #include #if LIBINT2_CPLUSPLUS_STD < 2011 # error "libint2/shell.h requires C++11 support" #endif #include #include #include #include #include #include namespace libint2 { namespace math { /// fac[k] = k! static constexpr std::array fac = {{1LL, 1LL, 2LL, 6LL, 24LL, 120LL, 720LL, 5040LL, 40320LL, 362880LL, 3628800LL, 39916800LL, 479001600LL, 6227020800LL, 87178291200LL, 1307674368000LL, 20922789888000LL, 355687428096000LL, 6402373705728000LL, 121645100408832000LL, 2432902008176640000LL}}; /// df_Kminus1[k] = (k-1)!! static constexpr std::array df_Kminus1 = {{1LL, 1LL, 1LL, 2LL, 3LL, 8LL, 15LL, 48LL, 105LL, 384LL, 945LL, 3840LL, 10395LL, 46080LL, 135135LL, 645120LL, 2027025LL, 10321920LL, 34459425LL, 185794560LL, 654729075LL, 3715891200LL, 13749310575LL, 81749606400LL, 316234143225LL, 1961990553600LL, 7905853580625LL, 51011754393600LL, 213458046676875LL, 1428329123020800LL, 6190283353629375LL}}; /// bc(i,j) = binomial coefficient, i! / (j! (i-j)!) template int64_t bc(Int i, Int j) { assert(i < fac.size()); assert(j < fac.size()); assert(i >= j); return fac[i] / (fac[j] * fac[i-j]); } } /// generally-contracted Solid-Harmonic/Cartesion Gaussian Shell /** A simple-to-use Gaussian shell. Here's an example of how to create an s+p shell of the STO-3G basis on the oxygen atom * located at the origin. * \verbatim * auto s = Shell{ * {5.033151300, 1.169596100, 0.380389000}, * { * {0, false, {-0.09996723, 0.39951283, 0.70011547}}, * {1, false, {0.15591627, 0.60768372, 0.39195739}} * }, * {{0.0, 0.0, 0.0}} * }; * \endverbatim * \note The contraction coefficients correspond to unity-normalized primitives. EMSL Gaussian Basis Set Database, * as well as basis set libraries embedded into most quantum chemistry programs use this convention. * However, coefficients are automatically converted internally to refer to * normalization-free primitives before computing integrals (see \c Shell::renorm() ). */ struct Shell { typedef double real_t; /// contracted Gaussian = angular momentum + sph/cart flag + contraction coefficients struct Contraction { int l; bool pure; std::vector coeff; bool operator==(const Contraction& other) const { return &other == this || (l == other.l && pure == other.pure && coeff == other.coeff); } bool operator!=(const Contraction& other) const { return not this->operator==(other); } size_t cartesian_size() const { return (l + 1) * (l + 2) / 2; } size_t size() const { return pure ? (2 * l + 1) : cartesian_size(); } }; std::vector alpha; //!< exponents std::vector contr; //!< contractions std::array O; //!< origin std::vector max_ln_coeff; //!< maximum ln of (absolute) contraction coefficient for each primitive Shell() = default; Shell(const Shell&) = default; // intel does not support "move ctor = default" Shell(Shell&& other) : alpha(std::move(other.alpha)), contr(std::move(other.contr)), O(std::move(other.O)), max_ln_coeff(std::move(other.max_ln_coeff)) { } Shell& operator=(const Shell&) = default; // intel does not support "move asgnmt = default" Shell& operator=(Shell&& other) { alpha = std::move(other.alpha); contr = std::move(other.contr); O = std::move(other.O); max_ln_coeff = std::move(other.max_ln_coeff); return *this; } Shell(std::vector _alpha, std::vector _contr, std::array _O) : alpha(std::move(_alpha)), contr(std::move(_contr)), O(std::move(_O)) { // embed normalization factors into contraction coefficients renorm(); } Shell& move(std::array new_origin) { O = std::move(new_origin); return *this; } size_t cartesian_size() const { size_t s = 0; for(const auto& c: contr) { s += c.cartesian_size(); } return s; } size_t size() const { size_t s = 0; for(const auto& c: contr) { s += c.size(); } return s; } size_t ncontr() const { return contr.size(); } size_t nprim() const { return alpha.size(); } bool operator==(const Shell& other) const { return &other == this || (O == other.O && alpha == other.alpha && contr == other.contr); } bool operator!=(const Shell& other) const { return not this->operator==(other); } static char am_symbol(size_t l) { static char lsymb[] = "spdfghikmnoqrtuvwxyz"; assert(l<=19); return lsymb[l]; } static unsigned short am_symbol_to_l(char am_symbol) { const char AM_SYMBOL = ::toupper(am_symbol); switch (AM_SYMBOL) { case 'S': return 0; case 'P': return 1; case 'D': return 2; case 'F': return 3; case 'G': return 4; case 'H': return 5; case 'I': return 6; case 'K': return 7; case 'M': return 8; case 'N': return 9; case 'O': return 10; case 'Q': return 11; case 'R': return 12; case 'T': return 13; case 'U': return 14; case 'V': return 15; case 'W': return 16; case 'X': return 17; case 'Y': return 18; case 'Z': return 19; default: throw "invalid angular momentum label"; } } struct defaultable_boolean { typedef enum {false_value=0,true_value=1,default_value=2} value_t; defaultable_boolean() : value_(default_value) {} defaultable_boolean(bool v) : value_(static_cast(v?1:0)) {} bool is_default() const { return value_ == default_value; } operator bool() const { assert(value_ != default_value); return value_ == true_value; } private: value_t value_; }; /// sets and/or reports whether the auto-renormalization to unity is set /// if called without arguments, returns the current value of the flag /// otherwise, will set the flag to \c flag /// \note by default, shells WILL be re-normalized to unity static bool do_enforce_unit_normalization(defaultable_boolean flag = defaultable_boolean()) { static bool result{true}; if (not flag.is_default()) { result = flag; } return result; } /// @return "unit" Shell, with exponent=0. and coefficient=1., located at the origin static const Shell& unit() { static const Shell unitshell{make_unit()}; return unitshell; } private: // this makes a unit shell struct make_unit{}; Shell(make_unit) : alpha{0.0}, // exponent = 0 contr{Contraction{0, false, {1.0}}}, // contraction coefficient = 1 O{{0.0, 0.0, 0.0}}, // placed at origin max_ln_coeff{0.0} { } /// embeds normalization constants into contraction coefficients. Do this before computing integrals. /// \warning Must be done only once. /// \note this is now private void renorm() { using libint2::math::df_Kminus1; const auto sqrt_Pi_cubed = real_t{5.56832799683170784528481798212}; const auto np = nprim(); for(auto& c: contr) { assert(c.l <= 15); // due to df_Kminus1[] a 64-bit integer type; kinda ridiculous restriction anyway for(auto p=0; p!=np; ++p) { assert(alpha[p] >= 0.0); if (alpha[p] != 0.) { const auto two_alpha = 2 * alpha[p]; const auto two_alpha_to_am32 = pow(two_alpha,c.l+1) * sqrt(two_alpha); const auto normalization_factor = sqrt(pow(2,c.l) * two_alpha_to_am32/(sqrt_Pi_cubed * df_Kminus1[2*c.l] )); c.coeff[p] *= normalization_factor; } } // need to force normalization to unity? if (do_enforce_unit_normalization()) { // compute the self-overlap of the , scale coefficients by its inverse square root double norm{0}; for(auto p=0; p!=np; ++p) { for(auto q=0; q<=p; ++q) { auto gamma = alpha[p] + alpha[q]; norm += (p==q ? 1.0 : 2.0) * df_Kminus1[2*c.l] * sqrt_Pi_cubed * c.coeff[p] * c.coeff[q] / (pow(2,c.l) * pow(gamma,c.l+1) * sqrt(gamma)); } } auto normalization_factor = 1.0 / sqrt(norm); for(auto p=0; p!=np; ++p) { c.coeff[p] *= normalization_factor; } } } // update max log coefficients max_ln_coeff.resize(np); for(auto p=0; p!=np; ++p) { real_t max_ln_c = - std::numeric_limits::max(); for(auto& c: contr) { max_ln_c = std::max(max_ln_c, log(std::abs(c.coeff[p]))); } max_ln_coeff[p] = max_ln_c; } } }; inline std::ostream& operator<<(std::ostream& os, const Shell& sh) { os << "Shell:( O={" << sh.O[0] << "," << sh.O[1] << "," << sh.O[2] << "}" << std::endl; os << " "; for(const auto& c: sh.contr) { os << " {l=" << c.l << ",sph=" << c.pure << "}"; } os << std::endl; for(auto i=0; i primpairs; real_t AB[3]; ShellPair() : primpairs() { for(int i=0; i!=3; ++i) AB[i] = 0.; } ShellPair(size_t max_nprim) : primpairs() { primpairs.reserve(max_nprim*max_nprim); for(int i=0; i!=3; ++i) AB[i] = 0.; } // initializes "expensive" primitive pair data; primitive pairs are void init(const Shell& s1, const Shell& s2, const real_t& ln_prec) { primpairs.clear(); const auto& A = s1.O; const auto& B = s2.O; real_t AB2 = 0.; for(int i=0; i!=3; ++i) { AB[i] = A[i] - B[i]; AB2 += AB[i]*AB[i]; } size_t c = 0; for(size_t p1=0; p1!=s1.alpha.size(); ++p1) { for(size_t p2=0; p2!=s2.alpha.size(); ++p2) { const auto& a1 = s1.alpha[p1]; const auto& a2 = s2.alpha[p2]; const auto gamma = a1 + a2; const auto oogamma = 1.0 / gamma; const auto rho = a1 * a2 * oogamma; const auto minus_rho_times_AB2 = -rho*AB2; const auto screen_fac = minus_rho_times_AB2 + s1.max_ln_coeff[p1] + s2.max_ln_coeff[p2]; if (screen_fac < ln_prec) continue; primpairs.resize(c+1); PrimPairData& p = primpairs[c]; p.scr = screen_fac; p.p1 = p1; p.p2 = p2; p.K = exp(minus_rho_times_AB2) * oogamma; p.P[0] = (a1 * A[0] + a2 * B[0]) * oogamma; p.P[1] = (a1 * A[1] + a2 * B[1]) * oogamma; p.P[2] = (a1 * A[2] + a2 * B[2]) * oogamma; p.one_over_gamma = oogamma; ++c; } } } }; } // namespace libint2 #endif /* _libint2_src_lib_libint_shell_h_ */ libint-2.3.0-beta.3/include/libint2/solidharmonics.h000066400000000000000000000553411303576675600222560ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_solidharmonics_h_ #define _libint2_src_lib_libint_solidharmonics_h_ #include #if LIBINT2_CPLUSPLUS_STD < 2011 # error "The simple Libint API requires C++11 support" #endif #include #include #include #include #include namespace { template signed char parity(Int i) { return i%2 ? -1 : 1; } } namespace libint2 { namespace solidharmonics { // to avoid overhead of Eigen::SparseMatrix will roll our own /// Transformation coefficients from unnormalized Cartesian Gaussians (rows) to unit-normalized real Solid Harmonics Gaussians. /// \note Implemented as a simple fixed-size CSR sparse matrix template class SolidHarmonicsCoefficients { public: typedef ::libint2::real_t real_t; SolidHarmonicsCoefficients() : l_(-1) { } SolidHarmonicsCoefficients(unsigned char l) : l_(l) { assert(l <= std::numeric_limits::max()); init(); } // intel does not support "move ctor = default" SolidHarmonicsCoefficients(SolidHarmonicsCoefficients&& other) : values_(std::move(other.values_)), row_offset_(std::move(other.row_offset_)), colidx_(std::move(other.colidx_)), l_(other.l_) { } SolidHarmonicsCoefficients(const SolidHarmonicsCoefficients& other) = default; void init(unsigned char l) { assert(l <= std::numeric_limits::max()); l_ = l; init(); } static const SolidHarmonicsCoefficients& instance(unsigned int l) { static std::vector shg_coefs(SolidHarmonicsCoefficients::CtorHelperIter(0), SolidHarmonicsCoefficients::CtorHelperIter(LIBINT_MAX_AM+1)); assert(l <= LIBINT_MAX_AM); return shg_coefs[l]; } /// returns ptr to row values const Real* row_values(size_t r) const { return &values_[0] + row_offset_[r]; } /// returns ptr to row indices const unsigned char* row_idx(size_t r) const { return &colidx_[0] + row_offset_[r]; } /// number of nonzero elements in row \c r unsigned char nnz(size_t r) const { return row_offset_[r+1] - row_offset_[r]; } private: std::vector values_; // elements std::vector row_offset_; // "pointer" to the beginning of each row std::vector colidx_; // column indices signed char l_; // the angular momentum quantum number void init() { const unsigned short npure = 2*l_ + 1; const unsigned short ncart = (l_ + 1) * (l_ + 2) / 2; std::vector full_coeff(npure * ncart); for(signed char m=-l_; m<=l_; ++m) { const signed char pure_idx = m + l_; signed char cart_idx = 0; signed char lx, ly, lz; FOR_CART(lx, ly, lz, l_) full_coeff[pure_idx * ncart + cart_idx] = coeff(l_, m, lx, ly, lz); //std::cout << "Solid(" << (int)l_ << "," << (int)m << ") += Cartesian(" << (int)lx << "," << (int)ly << "," << (int)lz << ") * " << full_coeff[pure_idx * ncart + cart_idx] << std::endl; ++cart_idx; END_FOR_CART } // compress rows // 1) count nonzeroes size_t nnz = 0; for(size_t i=0; i!=full_coeff.size(); ++i) nnz += full_coeff[i] == 0.0 ? 0 : 1; // 2) allocate values_.resize(nnz); colidx_.resize(nnz); row_offset_.resize(npure+1); // 3) copy { unsigned short pc = 0; unsigned short cnt = 0; for(unsigned short p=0; p!=npure; ++p) { row_offset_[p] = cnt; for(unsigned short c=0; c!=ncart; ++c, ++pc) { if (full_coeff[pc] != 0.0) { values_[cnt] = full_coeff[pc]; colidx_[cnt] = c; ++cnt; } } } row_offset_[npure] = cnt; } // done } /*!--------------------------------------------------------------------------------------------- Computes coefficient of a cartesian Gaussian in a real solid harmonic Gaussian See IJQC 54, 83 (1995), eqn (15). If m is negative, imaginary part is computed, whereas a positive m indicates that the real part of spherical harmonic Ylm is requested. ---------------------------------------------------------------------------------------------*/ static double coeff(int l, int m, int lx, int ly, int lz) { using libint2::math::fac; using libint2::math::df_Kminus1; using libint2::math::bc; auto abs_m = std::abs(m); if ((lx + ly - abs_m)%2) return 0.0; auto j = (lx + ly - abs_m)/2; if (j < 0) return 0.0; /*---------------------------------------------------------------------------------------- Checking whether the cartesian polynomial contributes to the requested component of Ylm ----------------------------------------------------------------------------------------*/ auto comp = (m >= 0) ? 1 : -1; /* if (comp != ((abs_m-lx)%2 ? -1 : 1))*/ auto i = abs_m-lx; if (comp != parity(abs(i))) return 0.0; assert(l <= 10); // libint2::math::fac[] is only defined up to 20 Real pfac = sqrt( ((Real(fac[2*lx]*fac[2*ly]*fac[2*lz]))/fac[2*l]) * ((Real(fac[l-abs_m]))/(fac[l])) * (Real(1)/fac[l+abs_m]) * (Real(1)/(fac[lx]*fac[ly]*fac[lz])) ); /* pfac = sqrt(fac[l-abs_m]/(fac[l]*fac[l]*fac[l+abs_m]));*/ pfac /= (1L << l); if (m < 0) pfac *= parity((i-1)/2); else pfac *= parity(i/2); auto i_min = j; auto i_max = (l-abs_m)/2; Real sum = 0; for(auto i=i_min;i<=i_max;i++) { Real pfac1 = bc(l,i)*bc(i,j); pfac1 *= (Real(parity(i)*fac[2*(l-i)])/fac[l-abs_m-2*i]); Real sum1 = 0.0; const int k_min = std::max((lx-abs_m)/2,0); const int k_max = std::min(j,lx/2); for(int k=k_min;k<=k_max;k++) { if (lx-2*k <= abs_m) sum1 += bc(j,k)*bc(abs_m,lx-2*k)*parity(k); } sum += pfac1*sum1; } sum *= sqrt(Real(df_Kminus1[2*l])/(df_Kminus1[2*lx]*df_Kminus1[2*ly]*df_Kminus1[2*lz])); Real result = (m == 0) ? pfac*sum : M_SQRT2*pfac*sum; return result; } struct CtorHelperIter : public std::iterator { unsigned int l_; using typename std::iterator::value_type; CtorHelperIter() = default; CtorHelperIter(unsigned int l) : l_(l) {} CtorHelperIter(const CtorHelperIter&) = default; CtorHelperIter& operator=(const CtorHelperIter& rhs) { l_ = rhs.l_; return *this; } CtorHelperIter& operator++() { ++l_; return *this; } CtorHelperIter& operator--() { assert(l_ > 0); --l_; return *this; } value_type operator*() const { return value_type(l_); } bool operator==(const CtorHelperIter& rhs) const { return l_ == rhs.l_; } bool operator!=(const CtorHelperIter& rhs) const { return not (*this == rhs); } }; }; // generic transforms template void transform_first(size_t l, size_t n2, const Real *src, Real *tgt) { const auto& coefs = SolidHarmonicsCoefficients::instance(l); const auto n = 2*l+1; std::fill(tgt, tgt + n * n2, 0); // loop over shg for(size_t s=0; s!=n; ++s) { const auto nc_s = coefs.nnz(s); // # of cartesians contributing to shg s const auto* c_idxs = coefs.row_idx(s); // indices of cartesians contributing to shg s const auto* c_vals = coefs.row_values(s); // coefficients of cartesians contributing to shg s const auto tgt_blk_s_offset = s * n2; for(size_t ic=0; ic!=nc_s; ++ic) { // loop over contributing cartesians const auto c = c_idxs[ic]; const auto s_c_coeff = c_vals[ic]; auto src_blk_s = src + c * n2; auto tgt_blk_s = tgt + tgt_blk_s_offset; // loop over other dims for(size_t i2=0; i2!=n2; ++i2, ++src_blk_s, ++tgt_blk_s) { *tgt_blk_s += s_c_coeff * *src_blk_s; } } } } /// transforms two first dimensions of tensor from cartesian to real solid harmonic basis template void transform_first2(int l1, int l2, size_t inner_dim, const Real* source_blk, Real* target_blk) { const auto& coefs1 = SolidHarmonicsCoefficients::instance(l1); const auto& coefs2 = SolidHarmonicsCoefficients::instance(l2); const auto ncart2 = (l2+1)*(l2+2)/2; const auto npure1 = 2*l1+1; const auto npure2 = 2*l2+1; const auto ncart2inner = ncart2 * inner_dim; const auto npure2inner = npure2 * inner_dim; std::fill(target_blk, target_blk + npure1 * npure2inner, 0); // loop over blocks of inner dimension const size_t inner_blk_size = 8; const size_t nblks = (inner_dim+inner_blk_size-1)/inner_blk_size; for(size_t blk=0; blk!=nblks; ++blk) { const auto blk_begin = blk * inner_blk_size; const auto blk_end = std::min(blk_begin + inner_blk_size,inner_dim); const auto blk_size = blk_end - blk_begin; // loop over first shg for(size_t s1=0; s1!=npure1; ++s1) { const auto nc1 = coefs1.nnz(s1); // # of cartesians contributing to shg s1 const auto* c1_idxs = coefs1.row_idx(s1); // indices of cartesians contributing to shg s1 const auto* c1_vals = coefs1.row_values(s1); // coefficients of cartesians contributing to shg s1 auto target_blk_s1 = target_blk + s1 * npure2inner + blk_begin; // loop over second shg for(size_t s2=0; s2!=npure2; ++s2) { const auto nc2 = coefs2.nnz(s2); // # of cartesians contributing to shg s2 const auto* c2_idxs = coefs2.row_idx(s2); // indices of cartesians contributing to shg s2 const auto* c2_vals = coefs2.row_values(s2); // coefficients of cartesians contributing to shg s2 const auto s2inner = s2 * inner_dim; const auto target_blk_s1_blk_begin = target_blk_s1 + s2inner; for(size_t ic1=0; ic1!=nc1; ++ic1) { // loop over contributing cartesians auto c1 = c1_idxs[ic1]; auto s1_c1_coeff = c1_vals[ic1]; auto source_blk_c1 = source_blk + c1 * ncart2inner + blk_begin; for(size_t ic2=0; ic2!=nc2; ++ic2) { // loop over contributing cartesians auto c2 = c2_idxs[ic2]; auto s2_c2_coeff = c2_vals[ic2]; const auto c2inner = c2 * inner_dim; const auto coeff = s1_c1_coeff * s2_c2_coeff; const auto source_blk_c1_blk_begin = source_blk_c1 + c2inner; for(auto b=0; b void transform_inner(size_t n1, size_t l, size_t n2, const Real *src, Real *tgt) { const auto& coefs = SolidHarmonicsCoefficients::instance(l); const auto nc = (l+1)*(l+2)/2; const auto n = 2*l+1; const auto nc_n2 = nc * n2; const auto n_n2 = n * n2; std::fill(tgt, tgt + n1 * n_n2, 0); // loop over shg for(size_t s=0; s!=n; ++s) { const auto nc_s = coefs.nnz(s); // # of cartesians contributing to shg s const auto* c_idxs = coefs.row_idx(s); // indices of cartesians contributing to shg s const auto* c_vals = coefs.row_values(s); // coefficients of cartesians contributing to shg s const auto tgt_blk_s_offset = s * n2; for(size_t ic=0; ic!=nc_s; ++ic) { // loop over contributing cartesians const auto c = c_idxs[ic]; const auto s_c_coeff = c_vals[ic]; auto src_blk_s = src + c * n2; auto tgt_blk_s = tgt + tgt_blk_s_offset; // loop over other dims for(size_t i1=0; i1!=n1; ++i1, src_blk_s+=nc_n2, tgt_blk_s+=n_n2) { for(size_t i2=0; i2!=n2; ++i2) { tgt_blk_s[i2] += s_c_coeff * src_blk_s[i2]; } } } } } /// transforms the last dimension of \c src from cartesian to solid harmonic Gaussians, stores result to \c tgt template void transform_last(size_t n1, size_t l, const Real *src, Real *tgt) { const auto& coefs = SolidHarmonicsCoefficients::instance(l); const auto nc = (l+1)*(l+2)/2; const auto n = 2*l+1; std::fill(tgt, tgt + n1 * n, 0); // loop over shg for(size_t s=0; s!=n; ++s) { const auto nc_s = coefs.nnz(s); // # of cartesians contributing to shg s const auto* c_idxs = coefs.row_idx(s); // indices of cartesians contributing to shg s const auto* c_vals = coefs.row_values(s); // coefficients of cartesians contributing to shg s const auto tgt_blk_s_offset = s; for(size_t ic=0; ic!=nc_s; ++ic) { // loop over contributing cartesians const auto c = c_idxs[ic]; const auto s_c_coeff = c_vals[ic]; auto src_blk_s = src + c; auto tgt_blk_s = tgt + tgt_blk_s_offset; // loop over other dims for(size_t i1=0; i1!=n1; ++i1, src_blk_s+=nc, tgt_blk_s+=n) { *tgt_blk_s += s_c_coeff * *src_blk_s; } } } } /// transforms the last two dimensions of \c src from cartesian to solid harmonic Gaussians, stores result to \c tgt template void tform_last2(size_t n1, int l_row, int l_col, const Real* source_blk, Real* target_blk) { const auto& coefs_row = SolidHarmonicsCoefficients::instance(l_row); const auto& coefs_col = SolidHarmonicsCoefficients::instance(l_col); const auto ncart_row = (l_row+1)*(l_row+2)/2; const auto ncart_col = (l_col+1)*(l_col+2)/2; const auto ncart = ncart_row * ncart_col; const auto npure_row = 2*l_row+1; const auto npure_col = 2*l_col+1; const auto npure = npure_row * npure_col; std::fill(target_blk, target_blk + n1 * npure, 0); for(size_t i1=0; i1!=n1; ++i1, source_blk+=ncart, target_blk+=npure) { // loop over row shg for(size_t s1=0; s1!=npure_row; ++s1) { const auto nc1 = coefs_row.nnz(s1); // # of cartesians contributing to shg s1 const auto* c1_idxs = coefs_row.row_idx(s1); // indices of cartesians contributing to shg s1 const auto* c1_vals = coefs_row.row_values(s1); // coefficients of cartesians contributing to shg s1 auto target_blk_s1 = target_blk + s1 * npure_col; // loop over col shg for(size_t s2=0; s2!=npure_col; ++s2) { const auto nc2 = coefs_col.nnz(s2); // # of cartesians contributing to shg s2 const auto* c2_idxs = coefs_col.row_idx(s2); // indices of cartesians contributing to shg s2 const auto* c2_vals = coefs_col.row_values(s2); // coefficients of cartesians contributing to shg s2 for(size_t ic1=0; ic1!=nc1; ++ic1) { // loop over contributing cartesians auto c1 = c1_idxs[ic1]; auto s1_c1_coeff = c1_vals[ic1]; auto source_blk_c1 = source_blk + c1 * ncart_col; for(size_t ic2=0; ic2!=nc2; ++ic2) { // loop over contributing cartesians auto c2 = c2_idxs[ic2]; auto s2_c2_coeff = c2_vals[ic2]; target_blk_s1[s2] += source_blk_c1[c2] * s1_c1_coeff * s2_c2_coeff; } // cart2 } //cart1 } // shg2 } // shg1 } } // tform() /// multiplies rows and columns of matrix \c source_blk, stores result to \c target_blk template void tform(int l_row, int l_col, const Real* source_blk, Real* target_blk) { const auto& coefs_row = SolidHarmonicsCoefficients::instance(l_row); const auto& coefs_col = SolidHarmonicsCoefficients::instance(l_col); const auto ncart_col = (l_col+1)*(l_col+2)/2; const auto npure_row = 2*l_row+1; const auto npure_col = 2*l_col+1; std::fill(target_blk, target_blk + npure_row * npure_col, 0); // loop over row shg for(size_t s1=0; s1!=npure_row; ++s1) { const auto nc1 = coefs_row.nnz(s1); // # of cartesians contributing to shg s1 const auto* c1_idxs = coefs_row.row_idx(s1); // indices of cartesians contributing to shg s1 const auto* c1_vals = coefs_row.row_values(s1); // coefficients of cartesians contributing to shg s1 auto target_blk_s1 = target_blk + s1 * npure_col; // loop over col shg for(size_t s2=0; s2!=npure_col; ++s2) { const auto nc2 = coefs_col.nnz(s2); // # of cartesians contributing to shg s2 const auto* c2_idxs = coefs_col.row_idx(s2); // indices of cartesians contributing to shg s2 const auto* c2_vals = coefs_col.row_values(s2); // coefficients of cartesians contributing to shg s2 for(size_t ic1=0; ic1!=nc1; ++ic1) { // loop over contributing cartesians auto c1 = c1_idxs[ic1]; auto s1_c1_coeff = c1_vals[ic1]; auto source_blk_c1 = source_blk + c1 * ncart_col; for(size_t ic2=0; ic2!=nc2; ++ic2) { // loop over contributing cartesians auto c2 = c2_idxs[ic2]; auto s2_c2_coeff = c2_vals[ic2]; target_blk_s1[s2] += source_blk_c1[c2] * s1_c1_coeff * s2_c2_coeff; } // cart2 } //cart1 } // shg2 } // shg1 } // transform_last2() /// multiplies columns of matrix \c source_blk, stores result to \c target_blk template void tform_cols(size_t nrow, int l_col, const Real* source_blk, Real* target_blk) { return transform_last(nrow, l_col, source_blk, target_blk); const auto& coefs_col = SolidHarmonicsCoefficients::instance(l_col); const auto ncart_col = (l_col+1)*(l_col+2)/2; const auto npure_col = 2*l_col+1; // loop over rows for(size_t r1=0; r1!=nrow; ++r1) { auto source_blk_r1 = source_blk + r1 * ncart_col; auto target_blk_r1 = target_blk + r1 * npure_col; // loop over col shg for(size_t s2=0; s2!=npure_col; ++s2) { const auto nc2 = coefs_col.nnz(s2); // # of cartesians contributing to shg s2 const auto* c2_idxs = coefs_col.row_idx(s2); // indices of cartesians contributing to shg s2 const auto* c2_vals = coefs_col.row_values(s2); // coefficients of cartesians contributing to shg s2 Real r1_s2_value = 0.0; for(size_t ic2=0; ic2!=nc2; ++ic2) { // loop over contributing cartesians auto c2 = c2_idxs[ic2]; auto s2_c2_coeff = c2_vals[ic2]; r1_s2_value += source_blk_r1[c2] * s2_c2_coeff; } // cart2 target_blk_r1[s2] = r1_s2_value; } // shg1 } // rows } // tform_cols() /// multiplies rows of matrix \c source_blk, stores result to \c target_blk template void tform_rows(int l_row, size_t ncol, const Real* source_blk, Real* target_blk) { return transform_first(l_row, ncol, source_blk, target_blk); const auto& coefs_row = SolidHarmonicsCoefficients::instance(l_row); const auto npure_row = 2*l_row+1; // loop over row shg for(size_t s1=0; s1!=npure_row; ++s1) { const auto nc1 = coefs_row.nnz(s1); // # of cartesians contributing to shg s1 const auto* c1_idxs = coefs_row.row_idx(s1); // indices of cartesians contributing to shg s1 const auto* c1_vals = coefs_row.row_values(s1); // coefficients of cartesians contributing to shg s1 auto target_blk_s1 = target_blk + s1 * ncol; // loop over cols for(size_t c2=0; c2!=ncol; ++c2) { Real s1_c2_value = 0.0; auto source_blk_c2_offset = source_blk + c2; for(size_t ic1=0; ic1!=nc1; ++ic1) { // loop over contributing cartesians auto c1 = c1_idxs[ic1]; auto s1_c1_coeff = c1_vals[ic1]; s1_c2_value += source_blk_c2_offset[c1 * ncol] * s1_c1_coeff; } //cart1 target_blk_s1[c2] = s1_c2_value; } // shg2 } // shg1 } // tform_rows(); /// transforms matrix from cartesian to real solid harmonic basis template // Shell = libint2::Shell::Contraction void tform(const Shell& shell_row, const Shell& shell_col, const Real* source_blk, Real* target_blk) { const auto trow = shell_row.pure; const auto tcol = shell_col.pure; if (trow) { if (tcol) { //tform(shell_row.l, shell_col.l, source_blk, target_blk); Real localscratch[500]; tform_cols(shell_row.cartesian_size(), shell_col.l, source_blk, &localscratch[0]); tform_rows(shell_row.l, shell_col.size(), &localscratch[0], target_blk); } else tform_rows(shell_row.l, shell_col.cartesian_size(), source_blk, target_blk); } else tform_cols(shell_row.cartesian_size(), shell_col.l, source_blk, target_blk); } } // namespace libint2::solidharmonics } // namespace libint2 #endif /* _libint2_src_lib_libint_solidharmonics_h_ */ libint-2.3.0-beta.3/include/libint2/util/000077500000000000000000000000001303576675600200345ustar00rootroot00000000000000libint-2.3.0-beta.3/include/libint2/util/any.h000066400000000000000000000065721303576675600210060ustar00rootroot00000000000000// taken from http://codereview.stackexchange.com/questions/20058/c11-any-class // and modified slightly. // this code is in public domain #ifndef _libint2_include_libint2_util_any_h_ #define _libint2_include_libint2_util_any_h_ #include #include #include #include #include namespace libint2 { /// emulates boost::any struct any { public: template using StorageType = typename std::decay::type; /// constructs a default any object which evaluates to false any() = default; any(const any& that) : handle_(that.clone()) {} any(any&& that) : handle_(std::move(that.handle_)) { } template ::type>::value>::type> any(U&& value) : handle_(new handle>(std::forward(value))) {} any& operator=(const any& a) { any tmp(a); std::swap(*this, tmp); return *this; } template ::type>::value>::type> any& operator=(U a) { any tmp(std::forward(a)); std::swap(*this, tmp); return *this; } any& operator=(any&& a) { std::swap(handle_, a.handle_); return *this; } bool empty() const { return handle_ == nullptr; } template bool is() const { typedef StorageType T; auto derived = dynamic_cast*> (handle_.get()); return derived; } /// \note if NDEBUG is not defined, will throw \c std::bad_cast if U is not the stored type template StorageType& as() { typedef StorageType T; #if not defined(NDEBUG) auto derived = dynamic_cast*> (handle_.get()); if (!derived) throw std::bad_cast(); #else // NDEBUG auto derived = static_cast*> (handle_.get()); #endif return derived->value; } /// \note if NDEBUG is not defined, will throw \c std::bad_cast if U is not the stored type template const StorageType& as() const { typedef StorageType T; #if not defined(NDEBUG) auto derived = dynamic_cast*> (handle_.get()); if (!derived) throw std::bad_cast(); #else // NDEBUG auto derived = static_cast*> (handle_.get()); #endif return derived->value; } template explicit operator U() { return as>(); } private: struct handle_base { virtual ~handle_base() {} virtual handle_base* clone() const = 0; }; template struct handle : handle_base { template handle(U&& value) : value(std::forward(value)) { } T value; handle_base* clone() const { return new handle(value); } }; handle_base* clone() const { if (handle_) return handle_->clone(); else return nullptr; } std::unique_ptr handle_; }; } // namespace libint2 #endif // header guard libint-2.3.0-beta.3/include/libint2/util/array_adaptor.h000066400000000000000000000074311303576675600230420ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef INCLUDE_LIBINT2_UTIL_ARRAY_ADAPTOR_H_ #define INCLUDE_LIBINT2_UTIL_ARRAY_ADAPTOR_H_ #include #include #include #include #include namespace libint2 { namespace detail { /// allocator that uses an externally-managed stack-allocated array for /// allocations up to max_size, for larger allocations uses heap. template class ext_stack_allocator { public: using value_type = T; using pointer = T*; using difference_type = typename std::pointer_traits::difference_type; using size_type = typename std::make_unsigned::type; using propagate_on_container_copy_assignment = std::true_type; using propagate_on_container_move_assignment = std::true_type; static auto constexpr size = N; typedef T array_type[N]; private: T* stack_; // stack-allocated storage T* free_; // ptr to the first free element on stack public: ext_stack_allocator() noexcept : stack_(nullptr), free_(stack_) {} ext_stack_allocator(const ext_stack_allocator& other) = default; ext_stack_allocator(ext_stack_allocator&& other) noexcept : stack_(other.stack_), free_(other.free_) {} ext_stack_allocator& operator=(const ext_stack_allocator& other) = default; ext_stack_allocator& operator=(ext_stack_allocator&& other) noexcept { stack_ = other.stack_; free_ = other.free_; return *this; } explicit ext_stack_allocator(array_type& array) noexcept : stack_(&array[0]), free_(stack_) {} template ::value>> explicit ext_stack_allocator(U (&array)[N]) noexcept : stack_(const_cast(&array[0])), free_(stack_) {} template struct rebind { using other = ext_stack_allocator<_Up, N>; }; T* allocate(std::size_t n) { assert(stack_ != nullptr && "array_view_allocator not initialized"); if (stack_ + N - free_ >= static_cast(n)) { // have free space on stack const auto result = free_; free_ += n; return result; } else { return new T[n]; } } void deallocate(T* p, std::size_t n) noexcept { if (pointer_on_stack(p)) { assert(p + n == free_ && "stack deallocation out of order"); free_ -= n; } else { delete[] p; } } template friend bool operator==(const ext_stack_allocator& x, const ext_stack_allocator& y) noexcept; private: bool pointer_on_stack(T* ptr) const { return stack_ <= ptr && ptr < stack_ + N; } }; template inline bool operator==(const ext_stack_allocator& x, const ext_stack_allocator& y) noexcept { return x.a_ == y.a_; } template inline bool operator!=(const ext_stack_allocator& x, const ext_stack_allocator& y) noexcept { return !(x == y); } } // namespace detail } // namespace libint2 #endif // INCLUDE_LIBINT2_UTIL_ARRAY_ADAPTOR_H_ libint-2.3.0-beta.3/include/libint2/util/compressed_pair.h000066400000000000000000000072571303576675600233770ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2016 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_util_compressedpair_h_ #define _libint2_src_lib_libint_util_compressedpair_h_ namespace libint2 { namespace detail { // a bare-bones implementation that assumes T1 and T2 are classes, and T1 != T2 template class compressed_pair : private T1, private T2 { public: typedef T1 first_type; typedef T2 second_type; typedef typename std::add_const::type first_const_type; typedef typename std::add_const::type second_const_type; typedef typename std::add_lvalue_reference::type first_reference; typedef typename std::add_lvalue_reference::type second_reference; typedef typename std::add_lvalue_reference::type first_const_reference; typedef typename std::add_lvalue_reference::type second_const_reference; typedef typename std::add_rvalue_reference::type first_rvalue_reference; typedef typename std::add_rvalue_reference::type second_rvalue_reference; compressed_pair() = default; compressed_pair(const first_type& x, const second_type& y) : first_type(x), second_type(y) {} explicit compressed_pair(const first_type& x) : first_type(x) {} explicit compressed_pair(const second_type& y) : second_type(y) {} compressed_pair(const compressed_pair& other) = default; compressed_pair(compressed_pair&& other) : first_type(std::move(other.first_rvalref())), second_type(std::move(other.second_rvalref())) {} compressed_pair& operator=(const compressed_pair&) = default; compressed_pair& operator=(compressed_pair&& other) { this->first() = std::move(other.first_rvalref()); this->second() = std::move(other.second_rvalref()); return *this; } first_reference first() { return static_cast(*this); } first_const_reference first() const { return static_cast(*this); } first_rvalue_reference first_rvalref() { return static_cast(*this); } second_reference second() { return static_cast(*this); } second_const_reference second() const { return static_cast(*this); } second_rvalue_reference second_rvalref() { return static_cast(*this); } void swap(compressed_pair& other) { swap(this->first(),other.first()); swap(this->second(),other.second()); } }; template compressed_pair make_compressed_pair(const T1& x, const T2& y) { return compressed_pair(x,y); } } // namespace libint2::detail } // namespace libint2 #endif // header guard libint-2.3.0-beta.3/include/libint2/util/cxxstd.h000066400000000000000000000025711303576675600215270ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_include_libint2_util_cxxstd_h_ #define _libint2_include_libint2_util_cxxstd_h_ #ifndef __cplusplus # error "Libint2 requires a C++ compiler" #endif #if __cplusplus >= 201402L # define LIBINT2_CPLUSPLUS_STD 2014 #elif __cplusplus >= 201103L # define LIBINT2_CPLUSPLUS_STD 2011 #elif __cplusplus >= 199711L # define LIBINT2_CPLUSPLUS_STD 1998 #else # define LIBINT2_CPLUSPLUS_STD 0 // unknown standard #endif // workaround: standard Intel compiler (not INDE) is not standard conforming #if defined(__INTEL_COMPILER) && LIBINT2_CPLUSPLUS_STD==0 # ifdef __INTEL_CXX11_MODE__ # undef LIBINT2_CPLUSPLUS_STD # define LIBINT2_CPLUSPLUS_STD 2011 # endif #endif #endif /* header guard */ libint-2.3.0-beta.3/include/libint2/util/deprecated.h000066400000000000000000000020601303576675600223030ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_include_libint2_util_deprecated_h_ #define _libint2_include_libint2_util_deprecated_h_ #ifdef __GNUC__ #define DEPRECATED __attribute__((deprecated)) #elif defined(_MSC_VER) #define DEPRECATED __declspec(deprecated) #else #pragma message("WARNING: You need to implement DEPRECATED for this compiler") #define DEPRECATED #endif #endif /* header guard */ libint-2.3.0-beta.3/include/libint2/util/generate_statics.nb000066400000000000000000000412701303576675600237050ustar00rootroot00000000000000(* Content-type: application/vnd.wolfram.mathematica *) (*** Wolfram Notebook File ***) (* http://www.wolfram.com/nb *) (* CreatedBy='Mathematica 10.4' *) (*CacheID: 234*) (* Internal cache information: NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] NotebookDataLength[ 16921, 401] NotebookOptionsPosition[ 16587, 384] NotebookOutlinePosition[ 16945, 400] CellTagsIndexPosition[ 16902, 397] 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312, 1304, "Input"], Cell[13852, 336, 2719, 45, 287, "Print"] }, Open ]] } ] *) libint-2.3.0-beta.3/include/libint2/util/intpart_iter.h000066400000000000000000000133121303576675600227110ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_include_libint2_util_intpartiter_h_ #define _libint2_include_libint2_util_intpartiter_h_ #include #include #include #include #include #include #include #include #include namespace libint2 { namespace detail { template constexpr auto size(const C& c) -> decltype(c.size()) { return c.size(); } template constexpr std::size_t size(const T (&array)[N]) noexcept { return N; } template struct has_static_size; template struct has_static_size> : std::true_type {}; template struct has_static_size : std::true_type {}; template struct has_static_size : std::false_type {}; template void resize(std::vector& x, std::size_t n) { x.resize(n); } } // namespace detail /// Iterates over all partitions of a non-negative integer \f$n\f$ into /// \f$k>0\f$ nonnegative integers /// in reverse lexicographical order. E.g. partitions of \f$n=2\f$ into sets of /// \f$k=3\f$ integers /// appear in this order: {2 0 0}, {1 1 0}, {1 0 1}, {0 2 0}, {0 1 1}, and {0 0 /// 2}. /// @tparam Sequence integer sequence with dense storage (std::vector, /// std::array, and built-in array will work) template ::is_integer>::type> struct FixedOrderedIntegerPartitionIterator { public: typedef const Sequence& value_type; typedef typename Sequence::value_type integer_type; typedef typename std::make_unsigned::type unsigned_integer_type; typedef typename Sequence::size_type size_type; /// \param n the positive integer to be partitioned /// \param k the number of partitions, 1 or greater template explicit FixedOrderedIntegerPartitionIterator( unsigned_integer_type n, typename std::enable_if::value>::type* = nullptr) : n_(n) { assert(n >= 0); // initialize partition_ std::fill(std::begin(partition_), std::end(partition_), integer_type(0)); partition_[0] = n_; } /// \param n the positive integer to be partitioned /// \param k the number of partitions, 1 or greater FixedOrderedIntegerPartitionIterator(unsigned_integer_type n, size_type k) : n_(n) { assert(n >= 0); assert(k > 0); // initialize partition_ detail::resize(partition_, k); std::fill(std::begin(partition_), std::end(partition_), integer_type(0)); partition_[0] = n_; } /// @return the number of unique partitions intmax_t range_size() const { intmax_t result = 1; const auto partition_size = detail::size(partition_); for (intmax_t d = 1; d <= n_; ++d) { result *= (partition_size + d - 1); result /= d; } return result; } value_type operator*() const { return partition_; } const Sequence* operator->() const { return &partition_; } /// @return true if \c operator* returns the last partition in the range operator bool() const { return this->last(); } /// @return true if \c operator* returns the last partition in the range bool last() const { return last(&partition_[0], detail::size(partition_)); } /// update to the next partition in the range /// @throw if last() == true void next() { next(&partition_[0], detail::size(partition_)); } /// returns the rank (index) of partition \c part in the partition range template static intmax_t rank(const Seq& part) { auto k = detail::size(part); decltype(k) count = 0; intmax_t result = 0; auto part_i = part[0]; for (decltype(k) i = 0; i != k;) { if (part_i > 0) { ++count; --part_i; intmax_t contrib_i = 1; for (decltype(count) c = 0; c != count; ++c) { contrib_i *= (i + c); result /= (c + 1); } result += contrib_i; } if (part_i == 0) { ++i; part_i = part[i]; } } return result; } private: unsigned long n_; Sequence partition_; static void first(integer_type* partition, size_type size) { assert(size > 0); const auto n = std::accumulate(partition, partition + size, unsigned_integer_type(0)); std::fill(partition, partition + size, integer_type(0)); partition[0] = n; } static bool last(const integer_type* partition, size_type size) { assert(size > 0); const auto n = std::accumulate(partition, partition + size, 0u); return partition[size - 1] == n; } static void next(integer_type* partition, size_type size) { assert(size > 0); if (size == 1) return; if (last(partition + 1, size - 1)) { assert(partition[0] != 0u); --partition[0]; ++partition[1]; first(partition + 1, size - 1); } else { next(partition + 1, size - 1); } } }; } // namespace libint2 #endif /* header guard */ libint-2.3.0-beta.3/include/libint2/util/intrinsic_operations.h000066400000000000000000000047011303576675600244540ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_include_libint2intrinsicoperations_h_ #define _libint2_include_libint2intrinsicoperations_h_ #include #ifdef __cplusplus namespace libint2 { //@{ Floating-point-Multiply-Add (FMA) instructions. Redefine these operations using native FMA instructions, if available (see, e.g. vector_x86.h) #if defined(LIBINT_GENERATE_FMA) # if defined(LIBINT_HAS_CXX11) /// @return x*y+z template inline auto fma_plus(X x, Y y, Z z) -> decltype(x*y+z) { return x*y + z; } /// @return x*y-z template inline auto fma_minus(X x, Y y, Z z) -> decltype(x*y-z) { return x*y - z; } # else // LIBINT_HAS_CXX11 # error "support for FMA requires compiler capable of C++11 or later" # endif // LIBINT_HAS_CXX11 #endif // LIBINT_GENERATE_FMA //@} }; /** these macros define bzero, copy, and inc operations: */ /** X[i] = 0 */ #define _libint2_static_api_bzero_short_(X,nelem) for(int i=0; i < (nelem); ++i) { (X)[i] = 0.0; } /** X[i] = Y[i] */ #define _libint2_static_api_copy_short_(X,Y,nelem) for(int i=0; i < (nelem); ++i) { (X)[i] = (Y)[i]; } /** X[i] = a*Y[i] */ #define _libint2_static_api_scale_short_(X,Y,nelem,a) for(int i=0; i < (nelem); ++i) { (X)[i] = (a) * (Y)[i]; } /** X[i] = a*Y[i] */ #define _libint2_static_api_scale_vec_short_(X,Y,nelem,a,vl) for(int i=0, iv=0; i < (nelem)/(vl); ++i) { for(int v=0; v < (vl); ++v, ++iv) { (X)[iv] = (a)[v] * (Y)[iv]; } } /** X[i] += a*Y[i] */ #define _libint2_static_api_inc_short_(X,Y,nelem,a) for(int i=0; i < (nelem); ++i) { (X)[i] = libint2::fma_plus((a),(Y)[i],(X)[i]); } /** X[i] += Y[i] */ #define _libint2_static_api_inc1_short_(X,Y,nelem) for(int i=0; i < (nelem); ++i) { (X)[i] += (Y)[i]; } #endif #endif libint-2.3.0-beta.3/include/libint2/util/intrinsic_types.h000066400000000000000000000040571303576675600234410ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_include_libint2intrinsictypes_h_ #define _libint2_include_libint2intrinsictypes_h_ #include #include /* determine default LIBINT2 64-bit integer */ #ifdef HAVE_STDINT_H #include /* because mpz_class does not mesh with long long types, only use those when absolutely necessary */ #if UINT_LEAST64_MAX != ULONG_MAX typedef uint_least64_t LIBINT2_UINT_LEAST64; #else typedef unsigned long int LIBINT2_UINT_LEAST64; #endif #if INT_LEAST64_MAX != LONG_MAX typedef int_least64_t LIBINT2_INT_LEAST64; #else typedef long int LIBINT2_INT_LEAST64; #endif #else #if defined(ULONGLONG_MAX) && !defined(ULLONG_MAX) # define ULLONG_MAX ULONGLONG_MAX #endif # ifdef ULLONG_MAX # if ULONGLONG_MAX == (0xffffffffffffffffuLL) /* uLL reqd for xlC */ typedef long long LIBINT2_INT_LEAST64; typedef unsigned long long LIBINT2_UINT_LEAST64; # else # error defaults not correct; you must hand modify libint2_intrinsic_types.h # endif # elif ULONG_MAX != 0xffffffff # if ULONG_MAX == 18446744073709551615 /* 2**64 - 1 */ typedef long LIBINT2_INT_LEAST64; typedef unsigned long LIBINT2_UINT_LEAST64; # else # error defaults not correct; you must hand modify scint.h # endif # else /* assume no 64-bit integers */ # error 64 bit integer types are required # endif #endif /* HAVE_STDINT_H */ #endif libint-2.3.0-beta.3/include/libint2/util/memory.h000066400000000000000000000031461303576675600215210ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_libint2memory_h_ #define _libint2_src_lib_libint_libint2memory_h_ #include #include namespace libint2 { /// Aligned version of malloc(). /** Allocates a memory block aligned to LIBINT2_ALIGN_SIZE*sizeof(LIBINT2_REALTYPE). If LIBINT2_ALIGN_SIZE, no alignment is assumed. Use free() to deallocate. */ inline void* malloc(size_t nbytes) { void* result; #if (LIBINT2_ALIGN_SIZE == 0) result = ::malloc(nbytes); #elif defined(HAVE_POSIX_MEMALIGN) posix_memalign(&result, LIBINT2_ALIGN_SIZE*sizeof(LIBINT2_REALTYPE), nbytes); #else # error "LIBINT2_ALIGN_SIZE!=0 but posix_memalign is not available" #endif return result; } /// type-specific version of libint2::malloc() template inline T* malloc(size_t n) { return reinterpret_cast(malloc(n * sizeof(T))); } } #endif /* _libint2_src_lib_libint_libint2memory_h_ */ libint-2.3.0-beta.3/include/libint2/util/singleton.h000066400000000000000000000027671303576675600222230ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_include_libint2_util_singleton_h_ #define _libint2_include_libint2_util_singleton_h_ #include namespace libint2 { namespace detail { template class managed_singleton { public: static T* instance() { if (not instance_) instance_ = std::unique_ptr(new T); return instance_.get(); } static bool instance_exists() { return instance_.get() != nullptr; } static void delete_instance() { instance_.reset(); } private: managed_singleton() = delete; static std::unique_ptr instance_; }; template std::unique_ptr managed_singleton::instance_; } // namespace libint2::detail } // namespace libint2 #endif /* header guard */ libint-2.3.0-beta.3/include/libint2/util/timer.h000066400000000000000000000056721303576675600213370ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_timer_h_ #define _libint2_src_lib_libint_timer_h_ #include #if LIBINT2_CPLUSPLUS_STD >= 2011 #include namespace libint2 { /// Timers aggregates \c N C++11 "timers"; used to high-resolution profile stages of integral computation /// @tparam N the number of timers /// @note member functions are not reentrant, use one Timers object per thread template class Timers { public: typedef std::chrono::duration dur_t; typedef std::chrono::high_resolution_clock clock_t; typedef std::chrono::time_point time_point_t; Timers() { clear(); set_now_overhead(0); } /// returns the current time point static time_point_t now() { return clock_t::now(); } /// use this to report the overhead of now() call; if set, the reported timings will be adjusted for this overhead /// @note this is clearly compiler and system dependent, please measure carefully (turn off turboboost, etc.) /// using src/bin/profile/chrono.cc void set_now_overhead(size_t ns) { overhead_ = std::chrono::nanoseconds(ns); } /// starts timer \c t void start(size_t t) { tstart_[t] = now(); } /// stops timer \c t /// @return the duration, corrected for overhead, elapsed since the last call to \c start(t) dur_t stop(size_t t) { const auto tstop = now(); const dur_t result = (tstop - tstart_[t]) - overhead_; timers_[t] += result; return result; } /// reads value (in seconds) of timer \c t , converted to \c double double read(size_t t) const { return timers_[t].count(); } /// resets timers to zero void clear() { for(auto t=0; t!=ntimers; ++t) { timers_[t] = dur_t::zero(); tstart_[t] = time_point_t(); } } private: constexpr static auto ntimers = N; dur_t timers_[ntimers]; time_point_t tstart_[ntimers]; dur_t overhead_; // the duration of now() call ... use this to automatically adjust reported timings is you need fine-grained timing }; } // namespace libint2 #endif // C++11 or later #endif // header guard libint-2.3.0-beta.3/include/libint2/util/type_traits.h000066400000000000000000000021171303576675600225550ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2015 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_include_libint2_typetraits_h_ #define _libint2_include_libint2_typetraits_h_ namespace libint2 { template struct is_vector { static const bool value = false; }; template struct vector_traits { typedef T value_type; static const size_t extent = 1; }; } // namespace libint2 #endif /* _libint2_include_libint2_typetraits_h_ */ libint-2.3.0-beta.3/include/libint2/util/vector.h000066400000000000000000000103631303576675600215120ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_vector_h_ #define _libint2_src_lib_libint_vector_h_ #include #if defined(__cplusplus) #include #include namespace libint2 { /** Contains data types that support SIMD-style computation on vectors of numbers. */ namespace simd { // add __declspec(align(N*sizeof(T))) ? /** * Vector is used by vectorized Libint library as fixed-length vectors amenable for SIMD-style parallelism * Vectorization via this class should be the last-resort measure if no specialized implementation is available */ template struct Vector { T d[N]; /** * creates a vector of default-initialized values. */ Vector() {} /** Initializes all elements to the same value * @param a the value to which all elements will be set */ Vector(T a) { std::fill_n(&(d[0]), N, a); } /** * creates a vector of values initialized by an ordinary static-sized array */ Vector(T (&a)[N]) { std::copy(&a[0], &a[0]+N, &d[0]); } Vector& operator=(T a) { for(size_t i=0; i Vector operator*(T a, Vector b) { Vector c; for(size_t i=0; i Vector operator*(Vector a, T b) { Vector c; for(size_t i=0; i Vector operator*(int a, Vector b) { if (a == 1) return b; else { Vector c; for (size_t i = 0; i < N; ++i) c.d[i] = a * b.d[i]; return c; } } template Vector operator*(Vector a, int b) { if (b == 1) return a; else { Vector c; for (size_t i = 0; i < N; ++i) c.d[i] = b * a.d[i]; return c; } } template Vector operator*(Vector a, Vector b) { Vector c; for(size_t i=0; i Vector operator+(Vector a, Vector b) { Vector c; for(size_t i=0; i Vector operator-(Vector a, Vector b) { Vector c; for(size_t i=0; i Vector operator/(Vector a, Vector b) { Vector c; for(size_t i=0; i struct is_vector > { static const bool value = true; }; template struct vector_traits > { typedef T value_type; static const size_t extent = N; }; } // namespace libint2 #include "vector_x86.h" #include "vector_ppc.h" #endif // C++ only #endif libint-2.3.0-beta.3/include/libint2/util/vector_ppc.h000066400000000000000000000207311303576675600223540ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_vectorppc_h_ #define _libint2_src_lib_libint_vectorppc_h_ #include // clang on BG/Q defines __VECTOR4DOUBLE__ and intrinsics in this header file #if defined(__clang__) && defined(__bgq__) # include #endif #ifdef __VECTOR4DOUBLE__ namespace libint2 { namespace simd { /** * SIMD vector of 4 double-precision floating-point real numbers, operations on which use QPX instructions * available on some recent PowerPC hardware, e.g. Blue Gene/Q. */ struct VectorQPXDouble { typedef double T; vector4double d; /** * creates a vector of default-initialized values. */ VectorQPXDouble() {} /** Initializes all elements to the same value * @param a the value to which all elements will be set */ VectorQPXDouble(T a) { d = vec_splats(a); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorQPXDouble(T (&a)[4]) { d = vec_ld(0, &a[0]); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorQPXDouble(T a0, T a1, T a2, T a3) { T a[4]; a[0] = a0; a[1] = a1; a[2] = a2; a[3] = a3; d = vec_ld(0, &a[0]); } VectorQPXDouble& operator=(T a) { d = vec_splats(a); return *this; } VectorQPXDouble& operator+=(VectorQPXDouble a) { d = vec_add(d, a.d); return *this; } VectorQPXDouble& operator-=(VectorQPXDouble a) { d = vec_sub(d, a.d); return *this; } operator double() const { double d0 = vec_extract(d, 0); return d0; } void convert(double(&a)[4]) const { vec_st(d, 0, &a[0]); } }; //@{ arithmetic operators inline VectorQPXDouble operator*(double a, VectorQPXDouble b) { VectorQPXDouble c; VectorQPXDouble _a(a); c.d = vec_mul(_a.d, b.d); return c; } inline VectorQPXDouble operator*(VectorQPXDouble a, double b) { VectorQPXDouble c; VectorQPXDouble _b(b); c.d = vec_mul(a.d, _b.d); return c; } inline VectorQPXDouble operator*(int a, VectorQPXDouble b) { if (a == 1) return b; else { VectorQPXDouble c; VectorQPXDouble _a((double)a); c.d = vec_mul(_a.d, b.d); return c; } } inline VectorQPXDouble operator*(VectorQPXDouble a, int b) { if (b == 1) return a; else { VectorQPXDouble c; VectorQPXDouble _b((double)b); c.d = vec_mul(a.d, _b.d); return c; } } inline VectorQPXDouble operator*(VectorQPXDouble a, VectorQPXDouble b) { VectorQPXDouble c; c.d = vec_mul(a.d, b.d); return c; } inline VectorQPXDouble operator+(VectorQPXDouble a, VectorQPXDouble b) { VectorQPXDouble c; c.d = vec_add(a.d, b.d); return c; } inline VectorQPXDouble operator-(VectorQPXDouble a, VectorQPXDouble b) { VectorQPXDouble c; c.d = vec_sub(a.d, b.d); return c; } inline VectorQPXDouble operator/(VectorQPXDouble a, VectorQPXDouble b) { VectorQPXDouble c; c.d = vec_swdiv(a.d, b.d); return c; } inline VectorQPXDouble fma_plus(VectorQPXDouble a, VectorQPXDouble b, VectorQPXDouble c) { VectorQPXDouble d; d.d = vec_madd(a.d, b.d, c.d); return d; } inline VectorQPXDouble fma_minus(VectorQPXDouble a, VectorQPXDouble b, VectorQPXDouble c) { VectorQPXDouble d; d.d = vec_msub(a.d, b.d, c.d); return d; } //@} };}; // namespace libint2::simd namespace libint2 { //@{ vector traits of VectorQPXDouble template <> struct is_vector { static const bool value = true; }; template <> struct vector_traits { typedef double value_type; static const size_t extent = 4; }; //@} } // namespace libint2 #endif // QPX-only // only xlC on BG/L and BG/P supports FP2 (Double Hummer)instructions, not sure how to check if they are enabled #if (defined(__xlC__) || defined(__clang__)) && (defined(__bgp__) || defined(__blrts__)) #if defined(__xlC__) # include #endif #if defined(__clang__) # include #endif namespace libint2 { namespace simd { /** * SIMD vector of 2 double-precision floating-point real numbers, operations on which use FP2 (Double Hummer) instructions * available on some PowerPC hardware, e.g. Blue Gene/L and Blue Gene/P. */ struct VectorFP2Double { typedef double T; double _Complex d; //< represents 2 doubles /** * creates a vector of default-initialized values. */ VectorFP2Double() {} /** Initializes all elements to the same value * @param a the value to which all elements will be set */ VectorFP2Double(T a) { T a01[2]; a01[0] = a; a01[1] = a; d = __lfpd(&a01[0]); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorFP2Double(T (&a)[2]) { d = __lfpd(&a[0]); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorFP2Double(T a0, T a1) { T a[2]; a[0] = a0; a[1] = a1; d = __lfpd(&a[0]); } VectorFP2Double& operator=(T a) { T a01[2]; a01[0] = a; a01[1] = a; d = __lfpd(&a01[0]); return *this; } VectorFP2Double& operator+=(VectorFP2Double a) { d = __fpadd(d, a.d); return *this; } VectorFP2Double& operator-=(VectorFP2Double a) { d = __fpsub(d, a.d); return *this; } operator double() const { double d0 = __creal(d); return d0; } void convert(double(&a)[2]) const { __stfpd(&a[0], d); } }; //@{ arithmetic operators inline VectorFP2Double operator*(double a, VectorFP2Double b) { VectorFP2Double c; c.d = __fxpmul(b.d, a); return c; } inline VectorFP2Double operator*(VectorFP2Double a, double b) { VectorFP2Double c; c.d = __fxpmul(a.d, b); return c; } inline VectorFP2Double operator*(int a, VectorFP2Double b) { if (a == 1) return b; else { VectorFP2Double c; c.d = __fxpmul(b.d, (double)a); return c; } } inline VectorFP2Double operator*(VectorFP2Double a, int b) { if (b == 1) return a; else { VectorFP2Double c; c.d = __fxpmul(a.d, (double)b); return c; } } inline VectorFP2Double operator*(VectorFP2Double a, VectorFP2Double b) { VectorFP2Double c; c.d = __fpmul(a.d, b.d); return c; } inline VectorFP2Double operator+(VectorFP2Double a, VectorFP2Double b) { VectorFP2Double c; c.d = __fpadd(a.d, b.d); return c; } inline VectorFP2Double operator-(VectorFP2Double a, VectorFP2Double b) { VectorFP2Double c; c.d = __fpsub(a.d, b.d); return c; } /* there's no division DH instruction that I can see inline VectorFP2Double operator/(VectorFP2Double a, VectorFP2Double b) { VectorFP2Double c; } */ inline VectorFP2Double fma_plus(VectorFP2Double a, VectorFP2Double b, VectorFP2Double c) { VectorFP2Double d; d.d = __fpmadd(a.d, b.d, c.d); return d; } inline VectorFP2Double fma_minus(VectorFP2Double a, VectorFP2Double b, VectorFP2Double c) { VectorFP2Double d; d.d = __fpmsub(a.d, b.d, c.d); return d; } //@} };}; // namespace libint2::simd namespace libint2 { //@{ vector traits of VectorFP2Double template <> struct is_vector { static const bool value = true; }; template <> struct vector_traits { typedef double value_type; static const size_t extent = 2; }; //@} } // namespace libint2 #endif // FP2-only #endif // header guard libint-2.3.0-beta.3/include/libint2/util/vector_x86.h000066400000000000000000000624351303576675600222260ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU Library General Public License, version 2, * as published by the Free Software Foundation. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU Library General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_lib_libint_vectorx86_h_ #define _libint2_src_lib_libint_vectorx86_h_ #include #include #include #ifdef __SSE2__ #include #include #include #include namespace libint2 { namespace simd { /** * SIMD vector of 2 double-precision floating-point real numbers, operations on which use SSE2 instructions * available on all recent x86 hardware */ struct VectorSSEDouble { typedef double T; __m128d d; /** * creates a vector of default-initialized values. */ VectorSSEDouble() {} /** Initializes all elements to the same value * @param a the value to which all elements will be set */ VectorSSEDouble(T a) { d = _mm_set_pd(a, a); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorSSEDouble(T (&a)[2]) { d = _mm_loadu_pd(&a[0]); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorSSEDouble(T a0, T a1) { d = _mm_set_pd(a1, a0); } /** * converts a 128-bit SSE double vector type to VectorSSEDouble */ VectorSSEDouble(__m128d a) { d = a; } VectorSSEDouble& operator=(T a) { d = _mm_set_pd(a, a); return *this; } VectorSSEDouble& operator+=(VectorSSEDouble a) { d = _mm_add_pd(d, a.d); return *this; } VectorSSEDouble& operator-=(VectorSSEDouble a) { d = _mm_sub_pd(d, a.d); return *this; } VectorSSEDouble operator-() const { // TODO improve using bitflips const static __m128d minus_one = _mm_set_pd(-1.0, -1.0);; VectorSSEDouble result; result.d = _mm_mul_pd(this->d, minus_one); return result; } #if LIBINT2_CPLUSPLUS_STD >= 2011 explicit #endif operator double() const { double d0[2]; ::memcpy(&(d0[0]), &d, sizeof(__m128d)); // this segfaults on OS X //_mm_storeu_pd(&(d0[0]), d); // // aligned alternative requires C++11's alignas, but efficiency should not matter here // alignas(__m128d) double d0[2]; // _mm_store_pd(&(d0[0]), d); return d0[0]; } /// implicit conversion to SSE 128-bit "register" operator __m128d() const { return d; } /// loads \c a to \c this void load(T const* a) { d = _mm_loadu_pd(a); } /// loads \c a to \c this \sa load() /// @note \c a must be aligned to 16 bytes void load_aligned(T const* a) { d = _mm_load_pd(a); } /// writes \c this to \c a void convert(T* a) const { _mm_storeu_pd(&a[0], d); } /// writes \c this to \c a /// @note \c a must be aligned to 16 bytes void convert_aligned(T* a) const { _mm_store_pd(&a[0], d); } }; //@{ arithmetic operators inline VectorSSEDouble operator*(double a, VectorSSEDouble b) { VectorSSEDouble c; VectorSSEDouble _a(a); c.d = _mm_mul_pd(_a.d, b.d); return c; } inline VectorSSEDouble operator*(VectorSSEDouble a, double b) { VectorSSEDouble c; VectorSSEDouble _b(b); c.d = _mm_mul_pd(a.d, _b.d); return c; } inline VectorSSEDouble operator*(int a, VectorSSEDouble b) { if (a == 1) return b; else { VectorSSEDouble c; VectorSSEDouble _a((double)a); c.d = _mm_mul_pd(_a.d, b.d); return c; } } inline VectorSSEDouble operator*(VectorSSEDouble a, int b) { if (b == 1) return a; else { VectorSSEDouble c; VectorSSEDouble _b((double)b); c.d = _mm_mul_pd(a.d, _b.d); return c; } } inline VectorSSEDouble operator*(VectorSSEDouble a, VectorSSEDouble b) { VectorSSEDouble c; c.d = _mm_mul_pd(a.d, b.d); return c; } inline VectorSSEDouble operator+(VectorSSEDouble a, VectorSSEDouble b) { VectorSSEDouble c; c.d = _mm_add_pd(a.d, b.d); return c; } inline VectorSSEDouble operator-(VectorSSEDouble a, VectorSSEDouble b) { VectorSSEDouble c; c.d = _mm_sub_pd(a.d, b.d); return c; } inline VectorSSEDouble operator/(VectorSSEDouble a, VectorSSEDouble b) { VectorSSEDouble c; c.d = _mm_div_pd(a.d, b.d); return c; } #if defined(__FMA__) inline VectorSSEDouble fma_plus(VectorSSEDouble a, VectorSSEDouble b, VectorSSEDouble c) { VectorSSEDouble d; d.d = _mm_fmadd_pd(a.d, b.d, c.d); return d; } inline VectorSSEDouble fma_minus(VectorSSEDouble a, VectorSSEDouble b, VectorSSEDouble c) { VectorSSEDouble d; d.d = _mm_fmsub_pd(a.d, b.d, c.d); return d; } #elif defined(__FMA4__) inline VectorSSEDouble fma_plus(VectorSSEDouble a, VectorSSEDouble b, VectorSSEDouble c) { VectorSSEDouble d; d.d = _mm_macc_pd(a.d, b.d, c.d); return d; } inline VectorSSEDouble fma_minus(VectorSSEDouble a, VectorSSEDouble b, VectorSSEDouble c) { VectorSSEDouble d; d.d = _mm_msub_pd(a.d, b.d, c.d); return d; } #endif /// Horizontal add /// @param a input vector = {a[0], a[1]} /// @return a[0] + a[1] inline double horizontal_add (VectorSSEDouble const & a) { // Agner Fog's version #if defined(__SSE3__) __m128d t1 = _mm_hadd_pd(a,a); return _mm_cvtsd_f64(t1); #else // SSE2 only __m128 t0 = _mm_castpd_ps(a); __m128d t1 = _mm_castps_pd(_mm_movehl_ps(t0,t0)); __m128d t2 = _mm_add_sd(a,t1); return _mm_cvtsd_f64(t2); #endif } /// Horizontal add of a pair of vectors /// @param a input vector = {a[0], a[1]} /// @param b input vector = {b[0], b[1]} /// @return {a[0] + a[1], b[0] + b[1]} inline VectorSSEDouble horizontal_add (VectorSSEDouble const & a, VectorSSEDouble const & b) { #if defined(__SSE3__) return _mm_hadd_pd(a, b); #else // will be very inefficient without SSE3 return VectorSSEDouble(horizontal_add(a), horizontal_add(b)); #endif } //@} //@{ standard functions inline VectorSSEDouble exp(VectorSSEDouble a) { #if HAVE_INTEL_SVML VectorSSEDouble result; result.d = _mm_exp_pd(a.d); #else double a_d[2]; a.convert(a_d); for(int i=0; i<2; ++i) a_d[i] = std::exp(a_d[i]); VectorSSEDouble result(a_d); #endif return result; } inline VectorSSEDouble sqrt(VectorSSEDouble a) { #if HAVE_INTEL_SVML VectorSSEDouble result; result.d = _mm_sqrt_pd(a.d); #else double a_d[2]; a.convert(a_d); for(int i=0; i<2; ++i) a_d[i] = std::sqrt(a_d[i]); VectorSSEDouble result(a_d); #endif return result; } inline VectorSSEDouble erf(VectorSSEDouble a) { #if HAVE_INTEL_SVML VectorSSEDouble result; result.d = _mm_erf_pd(a.d); #else double a_d[2]; a.convert(a_d); for(int i=0; i<2; ++i) a_d[i] = ::erf(a_d[i]); VectorSSEDouble result(a_d); #endif return result; } inline VectorSSEDouble erfc(VectorSSEDouble a) { #if HAVE_INTEL_SVML VectorSSEDouble result; result.d = _mm_erfc_pd(a.d); #else double a_d[2]; a.convert(a_d); for(int i=0; i<2; ++i) a_d[i] = ::erfc(a_d[i]); VectorSSEDouble result(a_d); #endif return result; } //@} };}; // namespace libint2::simd //@{ standard stream operations inline std::ostream& operator<<(std::ostream& os, libint2::simd::VectorSSEDouble a) { double ad[2]; a.convert(ad); os << "{" << ad[0] << "," << ad[1] << "}"; return os; } //@} namespace libint2 { //@{ vector traits of VectorSSEDouble template <> struct is_vector { static const bool value = true; }; template <> struct vector_traits { typedef double value_type; static const size_t extent = 2; }; //@} } // namespace libint2 #endif // SSE2-only #ifdef __SSE__ #include namespace libint2 { namespace simd { /** * SIMD vector of 4 single-precision floating-point real numbers, operations on which use SSE instructions * available on all recent x86 hardware. */ struct VectorSSEFloat { typedef float T; __m128 d; /** * creates a vector of default-initialized values. */ VectorSSEFloat() {} /** Initializes all elements to the same value * @param a the value to which all elements will be set */ VectorSSEFloat(T a) { d = _mm_set_ps(a, a, a, a); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorSSEFloat(T (&a)[4]) { d = _mm_loadu_ps(&a[0]); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorSSEFloat(T a0, T a1, T a2, T a3) { d = _mm_set_ps(a3, a2, a1, a0); } VectorSSEFloat& operator=(T a) { d = _mm_set_ps(a, a, a, a); return *this; } VectorSSEFloat& operator+=(VectorSSEFloat a) { d = _mm_add_ps(d, a.d); return *this; } VectorSSEFloat& operator-=(VectorSSEFloat a) { d = _mm_sub_ps(d, a.d); return *this; } VectorSSEFloat operator-() const { // TODO improve using bitflips const static __m128 minus_one = _mm_set_ps(-1.0, -1.0, -1.0, -1.0);; VectorSSEFloat result; result.d = _mm_mul_ps(this->d, minus_one); return result; } #if LIBINT2_CPLUSPLUS_STD >= 2011 explicit #endif operator float() const { float d0[4]; ::memcpy(&(d0[0]), &d, sizeof(__m128)); // this segfaults on OS X //_mm_storeu_ps(&(d0[0]), d); // // aligned alternative requires C++11's alignas, but efficiency should not matter here // alignas(__m128) float d0[4]; // _mm_store_ps(&(d0[0]), d); return d0[0]; } #if LIBINT2_CPLUSPLUS_STD >= 2011 explicit #endif operator double() const { const float result_flt = this->operator float(); return result_flt; } /// implicit conversion to SSE 128-bit "register" operator __m128() const { return d; } /// loads \c a to \c this void load(T const* a) { d = _mm_loadu_ps(a); } /// loads \c a to \c this \sa load() /// @note \c a must be aligned to 16 bytes void load_aligned(T const* a) { d = _mm_load_ps(a); } /// writes \c this to \c a void convert(T* a) const { _mm_storeu_ps(&a[0], d); } /// writes \c this to \c a /// @note \c a must be aligned to 32 bytes void convert_aligned(T* a) const { _mm_store_ps(&a[0], d); } }; //@{ arithmetic operators inline VectorSSEFloat operator*(float a, VectorSSEFloat b) { VectorSSEFloat c; VectorSSEFloat _a(a); c.d = _mm_mul_ps(_a.d, b.d); return c; } inline VectorSSEFloat operator*(VectorSSEFloat a, float b) { VectorSSEFloat c; VectorSSEFloat _b(b); c.d = _mm_mul_ps(a.d, _b.d); return c; } // narrows a! inline VectorSSEFloat operator*(double a, VectorSSEFloat b) { VectorSSEFloat c; VectorSSEFloat _a((float)a); c.d = _mm_mul_ps(_a.d, b.d); return c; } // narrows b! inline VectorSSEFloat operator*(VectorSSEFloat a, double b) { VectorSSEFloat c; VectorSSEFloat _b((float)b); c.d = _mm_mul_ps(a.d, _b.d); return c; } inline VectorSSEFloat operator*(int a, VectorSSEFloat b) { if (a == 1) return b; else { VectorSSEFloat c; VectorSSEFloat _a((float)a); c.d = _mm_mul_ps(_a.d, b.d); return c; } } inline VectorSSEFloat operator*(VectorSSEFloat a, int b) { if (b == 1) return a; else { VectorSSEFloat c; VectorSSEFloat _b((float)b); c.d = _mm_mul_ps(a.d, _b.d); return c; } } inline VectorSSEFloat operator*(VectorSSEFloat a, VectorSSEFloat b) { VectorSSEFloat c; c.d = _mm_mul_ps(a.d, b.d); return c; } inline VectorSSEFloat operator+(VectorSSEFloat a, VectorSSEFloat b) { VectorSSEFloat c; c.d = _mm_add_ps(a.d, b.d); return c; } inline VectorSSEFloat operator-(VectorSSEFloat a, VectorSSEFloat b) { VectorSSEFloat c; c.d = _mm_sub_ps(a.d, b.d); return c; } inline VectorSSEFloat operator/(VectorSSEFloat a, VectorSSEFloat b) { VectorSSEFloat c; c.d = _mm_div_ps(a.d, b.d); return c; } #if defined(__FMA__) inline VectorSSEFloat fma_plus(VectorSSEFloat a, VectorSSEFloat b, VectorSSEFloat c) { VectorSSEFloat d; d.d = _mm_fmadd_ps(a.d, b.d, c.d); return d; } inline VectorSSEFloat fma_minus(VectorSSEFloat a, VectorSSEFloat b, VectorSSEFloat c) { VectorSSEFloat d; d.d = _mm_fmsub_ps(a.d, b.d, c.d); return d; } #elif defined(__FMA4__) inline VectorSSEFloat fma_plus(VectorSSEFloat a, VectorSSEFloat b, VectorSSEFloat c) { VectorSSEFloat d; d.d = _mm_macc_ps(a.d, b.d, c.d); return d; } inline VectorSSEFloat fma_minus(VectorSSEFloat a, VectorSSEFloat b, VectorSSEFloat c) { VectorSSEFloat d; d.d = _mm_msub_ps(a.d, b.d, c.d); return d; } #endif //@} //@{ standard functions inline VectorSSEFloat exp(VectorSSEFloat a) { #if HAVE_INTEL_SVML VectorSSEFloat result; result.d = _mm_exp_ps(a.d); #else float a_d[4]; a.convert(a_d); for(int i=0; i<4; ++i) a_d[i] = std::exp(a_d[i]); VectorSSEFloat result(a_d); #endif return result; } inline VectorSSEFloat sqrt(VectorSSEFloat a) { #if HAVE_INTEL_SVML VectorSSEFloat result; result.d = _mm_sqrt_ps(a.d); #else float a_d[4]; a.convert(a_d); for(int i=0; i<4; ++i) a_d[i] = std::sqrt(a_d[i]); VectorSSEFloat result(a_d); #endif return result; } inline VectorSSEFloat erf(VectorSSEFloat a) { #if HAVE_INTEL_SVML VectorSSEFloat result; result.d = _mm_erf_ps(a.d); #else float a_d[4]; a.convert(a_d); for(int i=0; i<4; ++i) a_d[i] = ::erf(a_d[i]); VectorSSEFloat result(a_d); #endif return result; } inline VectorSSEFloat erfc(VectorSSEFloat a) { #if HAVE_INTEL_SVML VectorSSEFloat result; result.d = _mm_erfc_ps(a.d); #else float a_d[4]; a.convert(a_d); for(int i=0; i<4; ++i) a_d[i] = ::erfc(a_d[i]); VectorSSEFloat result(a_d); #endif return result; } //@} };}; // namespace libint2::simd //@{ standard stream operations inline std::ostream& operator<<(std::ostream& os, libint2::simd::VectorSSEFloat a) { float ad[4]; a.convert(ad); os << "{" << ad[0] << "," << ad[1] << "," << ad[2] << "," << ad[3] << "}"; return os; } //@} namespace libint2 { //@{ vector traits of VectorSSEFloat template <> struct is_vector { static const bool value = true; }; template <> struct vector_traits { typedef float value_type; static const size_t extent = 4; }; //@} } // namespace libint2 #endif // SSE-only #ifdef __AVX__ #include namespace libint2 { namespace simd { /** * SIMD vector of 4 double-precision floating-point real numbers, operations on which use AVX instructions * available on recent x86 hardware from Intel (starting with Sandy Bridge processors released in 2011) * and AMD (starting with Bulldozer released in 2011). */ struct VectorAVXDouble { typedef double T; __m256d d; /** * creates a vector of default-initialized values. */ VectorAVXDouble() {} /** Initializes all elements to the same value * @param a the value to which all elements will be set */ VectorAVXDouble(T a) { d = _mm256_set_pd(a, a, a, a); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorAVXDouble(T (&a)[4]) { d = _mm256_loadu_pd(&a[0]); } /** * creates a vector of values initialized by an ordinary static-sized array */ VectorAVXDouble(T a0, T a1, T a2, T a3) { d = _mm256_set_pd(a3, a2, a1, a0); } /** * converts a 256-bit AVX double vector type to VectorAVXDouble */ VectorAVXDouble(__m256d a) { d = a; } VectorAVXDouble& operator=(T a) { d = _mm256_set_pd(a, a, a, a); return *this; } VectorAVXDouble& operator+=(VectorAVXDouble a) { d = _mm256_add_pd(d, a.d); return *this; } VectorAVXDouble& operator-=(VectorAVXDouble a) { d = _mm256_sub_pd(d, a.d); return *this; } VectorAVXDouble operator-() const { // TODO improve using bitflips const static __m256d minus_one = _mm256_set_pd(-1.0, -1.0, -1.0, -1.0);; VectorAVXDouble result; result.d = _mm256_mul_pd(this->d, minus_one); return result; } #if LIBINT2_CPLUSPLUS_STD >= 2011 explicit #endif operator double() const { double d0[4]; ::memcpy(&(d0[0]), &d, sizeof(__m256d)); // this segfaults on OS X // _mm256_storeu_pd(&d0[0], d); // // aligned alternative requires C++11's alignas, but efficiency should not matter here // // alignas(__m256d) double d0[4]; // // _mm256_store_pd(&(d0[0]), d); return d0[0]; } /// implicit conversion to AVX 256-bit "register" operator __m256d() const { return d; } /// loads \c a to \c this void load(T const* a) { d = _mm256_loadu_pd(a); } /// loads \c a to \c this \sa load() /// @note \c a must be aligned to 32 bytes void load_aligned(T const* a) { d = _mm256_load_pd(a); } /// writes \c this to \c a void convert(T* a) const { _mm256_storeu_pd(&a[0], d); } /// writes \c this to \c a /// @note \c a must be aligned to 32 bytes void convert_aligned(T* a) const { _mm256_store_pd(&a[0], d); } }; //@{ arithmetic operators inline VectorAVXDouble operator*(double a, VectorAVXDouble b) { VectorAVXDouble c; VectorAVXDouble _a(a); c.d = _mm256_mul_pd(_a.d, b.d); return c; } inline VectorAVXDouble operator*(VectorAVXDouble a, double b) { VectorAVXDouble c; VectorAVXDouble _b(b); c.d = _mm256_mul_pd(a.d, _b.d); return c; } inline VectorAVXDouble operator*(int a, VectorAVXDouble b) { if (a == 1) return b; else { VectorAVXDouble c; VectorAVXDouble _a((double)a); c.d = _mm256_mul_pd(_a.d, b.d); return c; } } inline VectorAVXDouble operator*(VectorAVXDouble a, int b) { if (b == 1) return a; else { VectorAVXDouble c; VectorAVXDouble _b((double)b); c.d = _mm256_mul_pd(a.d, _b.d); return c; } } inline VectorAVXDouble operator*(VectorAVXDouble a, VectorAVXDouble b) { VectorAVXDouble c; c.d = _mm256_mul_pd(a.d, b.d); return c; } inline VectorAVXDouble operator+(VectorAVXDouble a, VectorAVXDouble b) { VectorAVXDouble c; c.d = _mm256_add_pd(a.d, b.d); return c; } inline VectorAVXDouble operator+(int a, VectorAVXDouble b) { if(a == 0){ return b; } else { VectorAVXDouble c; VectorAVXDouble _a = (static_cast(a)); c.d = _mm256_add_pd(_a.d,b.d); return c; } } inline VectorAVXDouble operator+(VectorAVXDouble a, int b) { if(b == 0){ return a; } else { VectorAVXDouble c; VectorAVXDouble _b = (static_cast(b)); c.d = _mm256_add_pd(a.d,_b.d); return c; } } inline VectorAVXDouble operator-(VectorAVXDouble a, VectorAVXDouble b) { VectorAVXDouble c; c.d = _mm256_sub_pd(a.d, b.d); return c; } inline VectorAVXDouble operator/(VectorAVXDouble a, VectorAVXDouble b) { VectorAVXDouble c; c.d = _mm256_div_pd(a.d, b.d); return c; } #if defined(__FMA__) inline VectorAVXDouble fma_plus(VectorAVXDouble a, VectorAVXDouble b, VectorAVXDouble c) { VectorAVXDouble d; d.d = _mm256_fmadd_pd(a.d, b.d, c.d); return d; } inline VectorAVXDouble fma_minus(VectorAVXDouble a, VectorAVXDouble b, VectorAVXDouble c) { VectorAVXDouble d; d.d = _mm256_fmsub_pd(a.d, b.d, c.d); return d; } #elif defined(__FMA4__) inline VectorAVXDouble fma_plus(VectorAVXDouble a, VectorAVXDouble b, VectorAVXDouble c) { VectorAVXDouble d; d.d = _mm256_facc_pd(a.d, b.d, c.d); return d; } inline VectorAVXDouble fma_minus(VectorAVXDouble a, VectorAVXDouble b, VectorAVXDouble c) { VectorAVXDouble d; d.d = _mm256_fsub_pd(a.d, b.d, c.d); return d; } #endif /// Horizontal add /// @param a input vector = {a[0], a[1], a[2], a[3]} /// @return a[0] + a[1] + a[2] + a[3] inline double horizontal_add (VectorAVXDouble const & a) { __m256d s = _mm256_hadd_pd(a,a); return ((double*)&s)[0] + ((double*)&s)[2]; // Agner Fog's version // __m256d t1 = _mm256_hadd_pd(a,a); // __m128d t2 = _mm256_extractf128_pd(t1,1); // __m128d t3 = _mm_add_sd(_mm256_castpd256_pd128(t1),t2); // return _mm_cvtsd_f64(t3); } /// Horizontal add of a pair of vectors /// @param a input vector = {a[0], a[1], a[2], a[3]} /// @param b input vector = {b[0], b[1], b[2], b[3]} /// @return {a[0] + a[1] + a[2] + a[3], b[0] + b[1] + b[2] + b[3]} inline VectorSSEDouble horizontal_add (VectorAVXDouble const & a, VectorAVXDouble const & b) { // solution from http://stackoverflow.com/questions/9775538/fastest-way-to-do-horizontal-vector-sum-with-avx-instructions __m256d sum = _mm256_hadd_pd(a, b); // extract upper 128 bits of result __m128d sum_high = _mm256_extractf128_pd(sum, 1); // add upper 128 bits of sum to its lower 128 bits return _mm_add_pd(sum_high, _mm256_castpd256_pd128(sum)); } /// Horizontal add of a set of 4 vectors /// @param a input vector = {a[0], a[1], a[2], a[3]} /// @param b input vector = {b[0], b[1], b[2], b[3]} /// @param c input vector = {c[0], c[1], c[2], c[3]} /// @param d input vector = {d[0], d[1], d[2], d[3]} /// @return {a[0] + a[1] + a[2] + a[3], b[0] + b[1] + b[2] + b[3], c[0] + c[1] + c[2] + c[3], d[0] + d[1] + d[2] + d[3]} inline VectorAVXDouble horizontal_add (VectorAVXDouble const & a, VectorAVXDouble const & b, VectorAVXDouble const & c, VectorAVXDouble const & d) { // solution from http://stackoverflow.com/questions/10833234/4-horizontal-double-precision-sums-in-one-go-with-avx?lq=1 // {a[0]+a[1], b[0]+b[1], a[2]+a[3], b[2]+b[3]} __m256d sumab = _mm256_hadd_pd(a, b); // {c[0]+c[1], d[0]+d[1], c[2]+c[3], d[2]+d[3]} __m256d sumcd = _mm256_hadd_pd(c, d); // {a[0]+a[1], b[0]+b[1], c[2]+c[3], d[2]+d[3]} __m256d blend = _mm256_blend_pd(sumab, sumcd, 0b1100); // {a[2]+a[3], b[2]+b[3], c[0]+c[1], d[0]+d[1]} __m256d perm = _mm256_permute2f128_pd(sumab, sumcd, 0x21); return _mm256_add_pd(perm, blend); } //@} //@{ standard functions inline VectorAVXDouble exp(VectorAVXDouble a) { #if HAVE_INTEL_SVML VectorAVXDouble result; result.d = _mm256_exp_pd(a.d); #else double a_d[4]; a.convert(a_d); for(int i=0; i<4; ++i) a_d[i] = ::exp(a_d[i]); VectorAVXDouble result(a_d); #endif return result; } inline VectorAVXDouble sqrt(VectorAVXDouble a) { #if HAVE_INTEL_SVML VectorAVXDouble result; result.d = _mm256_sqrt_pd(a.d); #else double a_d[4]; a.convert(a_d); for(int i=0; i<4; ++i) a_d[i] = ::sqrt(a_d[i]); VectorAVXDouble result(a_d); #endif return result; } inline VectorAVXDouble erf(VectorAVXDouble a) { #if HAVE_INTEL_SVML VectorAVXDouble result; result.d = _mm256_erf_pd(a.d); #else double a_d[4]; a.convert(a_d); for(int i=0; i<4; ++i) a_d[i] = ::erf(a_d[i]); VectorAVXDouble result(a_d); #endif return result; } inline VectorAVXDouble erfc(VectorAVXDouble a) { #if HAVE_INTEL_SVML VectorAVXDouble result; result.d = _mm256_erfc_pd(a.d); #else double a_d[4]; a.convert(a_d); for(int i=0; i<4; ++i) a_d[i] = ::erfc(a_d[i]); VectorAVXDouble result(a_d); #endif return result; } //@} };}; // namespace libint2::simd //@{ standard stream operations inline std::ostream& operator<<(std::ostream& os, libint2::simd::VectorAVXDouble a) { double ad[4]; a.convert(ad); os << "{" << ad[0] << "," << ad[1] << "," << ad[2] << "," << ad[3] << "}"; return os; } //@} namespace libint2 { //@{ vector traits of VectorAVXDouble template <> struct is_vector { static const bool value = true; }; template <> struct vector_traits { typedef double value_type; static const size_t extent = 4; }; //@} } // namespace libint2 #endif // AVX-only #ifdef LIBINT2_HAVE_AGNER_VECTORCLASS #include #endif #endif // header guard libint-2.3.0-beta.3/lib/000077500000000000000000000000001303576675600146375ustar00rootroot00000000000000libint-2.3.0-beta.3/lib/MakeRules000066400000000000000000000004211303576675600164470ustar00rootroot00000000000000ifneq ($(HAVE_MAKERULES),yes) HAVE_MAKERULES = yes .PHONY: install install_inc install_target uninstall clean oclean distclean targetclean realclean install:: install_inc:: install_target:: uninstall:: clean:: oclean:: distclean:: targetclean:: realclean:: endif libint-2.3.0-beta.3/lib/MakeSuffixRules000066400000000000000000000015321303576675600176400ustar00rootroot00000000000000 %.o:: %.c $(info CC $@) @$(CC) $(CPPFLAGS) $(CFLAGS) -c $< $(OUTPUT_OPTION) %.o:: %.cc $(info CXX $@) @$(CXX) $(CPPFLAGS) $(CXXFLAGS) -c $< $(OUTPUT_OPTION) %.lo:: %.cc $(info CXX $@) @$(LTCOMP) $(CXX) $(CPPFLAGS) $(CXXFLAGS) -c $< $(OUTPUT_OPTION) %.lo:: %.c $(info CC $@) @$(LTCOMP) $(CC) $(CPPFLAGS) $(CFLAGS) -c $< $(OUTPUT_OPTION) ifdef BIBTEX ifdef PDFLATEX %.pdf:: $(SRCDIR)/%.tex TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< BIBINPUTS=$(BIBINPUTS) $(BIBTEX) $(@:%.pdf=%) TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PDFLATEX) $< endif ifdef PSLATEX %.ps:: $(SRCDIR)/%.tex TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< BIBINPUTS=$(BIBINPUTS) $(BIBTEX) $(@:%.ps=%) TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< TEXINPUTS=$(TEXINPUTS) $(PSLATEX) $< endif endif libint-2.3.0-beta.3/lib/autoconf/000077500000000000000000000000001303576675600164555ustar00rootroot00000000000000libint-2.3.0-beta.3/lib/autoconf/acx_check_cpp11.m4000066400000000000000000000260451303576675600216420ustar00rootroot00000000000000# # check if CXX provides C++11 support with CXXFLAGS, possibly by appending -std=c++11 to CXXFLAGS # AC_DEFUN([ACX_CHECK_CPP11_GENERAL], [ AC_LANG_SAVE AC_LANG([C++]) acx_have_cxx11=no AC_MSG_CHECKING([CXX for general C++11 support]) AC_COMPILE_IFELSE( [AC_LANG_PROGRAM( [[#include #include #include "$srcdir/include/libint2/util/cxxstd.h" #if LIBINT2_CPLUSPLUS_STD < 2011 # error "no C++11 support" #endif auto f(int x, double y) -> decltype(x*y) { return x*y; } ]], [[ std::vector reals(10, 0.0); for (const auto &i: reals) { std::cout << i << "\n"; } ]] ) ], [acx_have_cxx11=yes AC_DEFINE(LIBINT_HAS_CXX11) AC_MSG_RESULT([yes]) ] ) # if not found, try adding -std flag if test "X$acx_have_cxx11" = "Xno"; then old_CXXFLAGS=$CXXFLAGS CXXFLAGS="$CXXFLAGS -std=c++11" CXXFLAGS_ADDED_DASHSTD=1 AC_COMPILE_IFELSE( [AC_LANG_PROGRAM( [[#include #include #include "$srcdir/include/libint2/util/cxxstd.h" #if LIBINT2_CPLUSPLUS_STD < 2011 # error "no C++11 support" #endif auto f(int x, double y) -> decltype(x*y) { return x*y; } ]], [[ std::vector reals(10, 0.0); for (const auto &i: reals) { std::cout << i << "\n"; } ]] ) ], [acx_have_cxx11=yes AC_MSG_RESULT([yes (with -std=c++11)]) AC_DEFINE(LIBINT_HAS_CXX11) ], [ AC_MSG_RESULT([no]) CXXFLAGS=$old_CXXFLAGS ] ) fi AC_LANG_RESTORE ]) # # check if CXXGEN provides C++11 support with CXXGENFLAGS, without any additional flags # AC_DEFUN([ACX_CHECK_CPP11_CXXGEN], [ AC_LANG_SAVE AC_LANG([C++]) AC_MSG_CHECKING([CXXGEN for general C++11 support]) ref_CXX=$CXX CXX=$CXXGEN ref_CXXFLAGS=$CXXFLAGS CXXFLAGS=$CXXGENFLAGS AC_COMPILE_IFELSE( [AC_LANG_PROGRAM( [[#include #include #include "$srcdir/include/libint2/util/cxxstd.h" #if LIBINT2_CPLUSPLUS_STD < 2011 # error "no C++11 support" #endif auto f(int x, double y) -> decltype(x*y) { return x*y; } ]], [[ std::vector reals(10, 0.0); for (const auto& i: reals) { std::cout << i << "\n"; } ]] ) ], [ CXXGEN_SUPPORTS_CPP11=yes AC_DEFINE(LIBINT_HAS_CXX11_CXXGEN) AC_MSG_RESULT([yes]) ], [ CXXGEN_SUPPORTS_CPP11=no AC_MSG_RESULT([no]) ] ) AC_SUBST(CXXGEN_SUPPORTS_CPP11) # revert CXX and CXXFLAGS CXX=$ref_CXX CXXFLAGS=$ref_CXXFLAGS AC_LANG_RESTORE ]) # borrowed shamelessly from MADNESS (GPLv3) # written by Justus Calvin (justus.c79@gmail.com) AC_DEFUN([ACX_CHECK_SHARED_PTR], [ AC_LANG_SAVE AC_LANG([C++]) # Check for shared_ptr in std namespace AC_MSG_CHECKING([CXX for shared_ptr]) acx_shared_ptr=no # Check for std::shared_ptr in AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[std::shared_ptr p;]] ) ], [ AC_DEFINE([LIBINT_USE_MEMORY],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_SHARED_PTR],[1],[define if std::shared_ptr is available.]) acx_shared_ptr=yes ] ) # Check for std::tr1::shared_ptr in unless # disabled by user if test "$enable_cpptr1" = yes; then if test "$acx_shared_ptr" = no; then AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[std::tr1::shared_ptr p;]] ) ], [ AC_DEFINE([LIBINT_USE_MEMORY],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TR1_SHARED_PTR],[1],[define if std::tr1::shared_ptr is available.]) acx_shared_ptr=yes ] ) fi # Check for std::tr1::shared_ptr in if test "$acx_shared_ptr" = no; then AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[std::tr1::shared_ptr p;]] ) ], [ AC_DEFINE([LIBINT_USE_TR1_MEMORY],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TR1_SHARED_PTR],[1],[define if std::tr1::shared_ptr is available.]) acx_shared_ptr=yes ] ) fi fi # Check if we should use boost tr1 memory if test "$acx_with_boost$acx_shared_ptr" = yesno; then AC_DEFINE([LIBINT_USE_BOOST_TR1_MEMORY_HPP],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TR1_SHARED_PTR],[1],[define if std::tr1::shared_ptr is available.]) acx_shared_ptr=yes fi # post shared_ptr results AC_MSG_RESULT([$acx_shared_ptr]) if test "$acx_shared_ptr" = no; then AC_MSG_WARN([std::shared_ptr and std::tr1::shared_ptr not found ... using default implementation]) fi #Check for std::make_shared and std::allocate_shared acx_std_make_shared=no AC_MSG_CHECKING([CXX for std::make_shared and std::allocate_shared]) AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[using ::std::make_shared; using ::std::allocate_shared;]] ) ], [ AC_DEFINE([LIBINT_HAS_STD_MAKE_SHARED],[1], [define if std::make_shared and std::allocate_shared are available.]) acx_std_make_shared=yes ] ) # post make_shared results AC_MSG_RESULT([$acx_std_make_shared]) AC_LANG_RESTORE ]) AC_DEFUN([ACX_CHECK_TYPE_TRAITS], [ AC_LANG_SAVE AC_LANG([C++]) # Check for type traits in and std namespace AC_MSG_CHECKING([CXX for type_traits]) acx_type_traits=no AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[typedef std::is_same sameT;]] ) ], [ AC_DEFINE([LIBINT_USE_TYPE_TRAITS],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TYPE_TRAITS],[1],[define if std type traits are available.]) acx_type_traits=yes ] ) # look in tr1 unless disabled by the user if test "$enable_cpptr1" = yes; then if test "$acx_type_traits" = no; then AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[typedef std::tr1::is_same sameT;]] ) ], [ AC_DEFINE([LIBINT_USE_TYPE_TRAITS],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TR1_TYPE_TRAITS],[1],[define if std::tr1 type traits are available.]) acx_type_traits=yes ] ) fi if test "$acx_type_traits" = no; then AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[typedef std::tr1::is_same sameT;]] ) ], [ AC_DEFINE([LIBINT_USE_TR1_TYPE_TRAITS],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TR1_TYPE_TRAITS],[1],[define if std::tr1 type traits are available.]) acx_type_traits=yes ] ) fi fi # Check if we should use boost tr1 type_traits if test "$acx_with_boost$acx_type_traits" = yesno; then AC_DEFINE([LIBINT_USE_BOOST_TR1_TYPE_TRAITS_HPP],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TR1_TYPE_TRAITS],[1],[define if std::tr1 type traits are available.]) acx_type_traits=yes fi # post type traits results AC_MSG_RESULT([$acx_type_traits]) if test "$acx_type_traits" = no; then AC_MSG_WARN([std or std::tr1 type traits not found ... using default implentation]) fi AC_LANG_RESTORE ]) AC_DEFUN([ACX_CHECK_ARRAY], [ AC_LANG_SAVE AC_LANG([C++]) # Check for array in std namespace AC_MSG_CHECKING([CXX for array]) acx_array=no # Check for std::array in AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[std::array a;]] ) ], [ AC_DEFINE([LIBINT_USE_ARRAY],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_ARRAY],[1],[define if std::array is available.]) AC_DEFINE([LIBINT_ARRAY_HAS_FILL],[1],[define if array has fill member function.]) acx_array=yes ] ) # Check for std::tr1::array in if test "$enable_cpptr1" = yes; then if test "$acx_array" = no; then AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[std::tr1::array a;]] ) ], [ AC_DEFINE([LIBINT_USE_ARRAY],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TR1_ARRAY],[1],[define if std::tr1::array is available.]) # Check to see if array has fill function AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[std::tr1::array a; a.fill(0);]] ) ], [AC_DEFINE([LIBINT_ARRAY_HAS_FILL],[1],[define if array has fill member function.])] ) acx_array=yes ] ) fi # Check for std::tr1::array in if test "$acx_array" = no; then AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[std::tr1::array a;]] ) ], [ AC_DEFINE([LIBINT_USE_TR1_ARRAY],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TR1_ARRAY],[1],[define if std::tr1::array is available.]) # Check to see if array has fill function AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[std::tr1::array a; a.fill(0);]] ) ], [AC_DEFINE([LIBINT_ARRAY_HAS_FILL],[1],[define if array has fill member function.])] ) acx_array=yes ] ) fi fi # Check if we should use boost tr1 array if test "$acx_with_boost$acx_array" = yesno; then AC_DEFINE([LIBINT_USE_BOOST_TR1_ARRAY_HPP],[1],[define if Libint is using .]) AC_DEFINE([LIBINT_HAS_STD_TR1_ARRAY],[1],[define if std::tr1::array is available.]) # Check to see if array has fill function AC_COMPILE_IFELSE( [ AC_LANG_PROGRAM( [[#include ]], [[std::tr1::array a; a.fill(0);]] ) ], [AC_DEFINE([LIBINT_ARRAY_HAS_FILL],[1],[define if array has fill member function.])] ) acx_array=yes fi # post array results AC_MSG_RESULT([$acx_array]) if test "$acx_array" = no; then AC_MSG_WARN([std::array or std::tr1::array not supported ... using default implementation]) fi AC_LANG_RESTORE ]) AC_DEFUN([ACX_CHECK_CPP11], [ ACX_CHECK_CPP11_GENERAL ACX_CHECK_SHARED_PTR ACX_CHECK_TYPE_TRAITS ACX_CHECK_ARRAY ACX_CHECK_CPP11_CXXGEN ]) libint-2.3.0-beta.3/lib/autoconf/acx_check_eigen.m4000066400000000000000000000013771303576675600220060ustar00rootroot00000000000000AC_DEFUN([ACX_CHECK_EIGEN], [ AC_LANG_SAVE AC_LANG([C++]) acx_have_eigen=no AC_CHECK_HEADER(Eigen/Core,[ AC_MSG_CHECKING([if Eigen library is usable]) AC_LINK_IFELSE( [AC_LANG_PROGRAM( [[#include #include ]], [[ typedef Eigen::Matrix Matrix; Matrix h; h << 2.0, 1.0, 1.0, 2.0; Matrix s; s << 1.0, 0.0, 0.0, 1.0; Eigen::GeneralizedSelfAdjointEigenSolver gen_eig_solver(h, s); auto evals = gen_eig_solver.eigenvalues(); ]] ) ], [acx_have_eigen=yes AC_DEFINE(LIBINT_HAS_EIGEN) ] ) AC_MSG_RESULT([$acx_have_eigen]) ] ) AC_LANG_RESTORE ]) libint-2.3.0-beta.3/lib/autoconf/acx_check_gmpxx.m4000066400000000000000000000007701303576675600220560ustar00rootroot00000000000000# # check gmp c++ interface # AC_DEFUN([ACX_CHECK_GMPXX], [ AC_LANG_SAVE AC_LANG([C++]) acx_have_gmpxx=no AC_CHECK_HEADER(gmpxx.h,[ AC_MSG_CHECKING([if GMP C++ library is usable]) LIBS="-lgmpxx -lgmp $LIBS" AC_LINK_IFELSE( [AC_LANG_PROGRAM( [[#include #include ]], [[ mpf_class a = 1.0; ]] ) ], [AC_MSG_RESULT([yes]) acx_have_gmpxx=yes ], [ AC_MSG_RESULT([no]) ] ) ] ) AC_LANG_RESTORE ] ) # ACX_CHECK_GMPXX libint-2.3.0-beta.3/lib/autoconf/libtool.m4000066400000000000000000011250731303576675600203740ustar00rootroot00000000000000# libtool.m4 - Configure libtool for the host system. -*-Autoconf-*- # # Copyright (C) 1996-2001, 2003-2015 Free Software Foundation, Inc. # Written by Gordon Matzigkeit, 1996 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. m4_define([_LT_COPYING], [dnl # Copyright (C) 2014 Free Software Foundation, Inc. # This is free software; see the source for copying conditions. There is NO # warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. # GNU Libtool is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of of the License, or # (at your option) any later version. # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program or library that is built # using GNU Libtool, you may include this file under the same # distribution terms that you use for the rest of that program. # # GNU Libtool is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see . ]) # serial 58 LT_INIT # LT_PREREQ(VERSION) # ------------------ # Complain and exit if this libtool version is less that VERSION. m4_defun([LT_PREREQ], [m4_if(m4_version_compare(m4_defn([LT_PACKAGE_VERSION]), [$1]), -1, [m4_default([$3], [m4_fatal([Libtool version $1 or higher is required], 63)])], [$2])]) # _LT_CHECK_BUILDDIR # ------------------ # Complain if the absolute build directory name contains unusual characters m4_defun([_LT_CHECK_BUILDDIR], [case `pwd` in *\ * | *\ *) AC_MSG_WARN([Libtool does not cope well with whitespace in `pwd`]) ;; esac ]) # LT_INIT([OPTIONS]) # ------------------ AC_DEFUN([LT_INIT], [AC_PREREQ([2.62])dnl We use AC_PATH_PROGS_FEATURE_CHECK AC_REQUIRE([AC_CONFIG_AUX_DIR_DEFAULT])dnl AC_BEFORE([$0], [LT_LANG])dnl AC_BEFORE([$0], [LT_OUTPUT])dnl AC_BEFORE([$0], [LTDL_INIT])dnl m4_require([_LT_CHECK_BUILDDIR])dnl dnl Autoconf doesn't catch unexpanded LT_ macros by default: m4_pattern_forbid([^_?LT_[A-Z_]+$])dnl m4_pattern_allow([^(_LT_EOF|LT_DLGLOBAL|LT_DLLAZY_OR_NOW|LT_MULTI_MODULE)$])dnl dnl aclocal doesn't pull ltoptions.m4, ltsugar.m4, or ltversion.m4 dnl unless we require an AC_DEFUNed macro: AC_REQUIRE([LTOPTIONS_VERSION])dnl AC_REQUIRE([LTSUGAR_VERSION])dnl AC_REQUIRE([LTVERSION_VERSION])dnl AC_REQUIRE([LTOBSOLETE_VERSION])dnl m4_require([_LT_PROG_LTMAIN])dnl _LT_SHELL_INIT([SHELL=${CONFIG_SHELL-/bin/sh}]) dnl Parse OPTIONS _LT_SET_OPTIONS([$0], [$1]) # This can be used to rebuild libtool when needed LIBTOOL_DEPS=$ltmain # Always use our own libtool. LIBTOOL='$(SHELL) $(top_builddir)/libtool' AC_SUBST(LIBTOOL)dnl _LT_SETUP # Only expand once: m4_define([LT_INIT]) ])# LT_INIT # Old names: AU_ALIAS([AC_PROG_LIBTOOL], [LT_INIT]) AU_ALIAS([AM_PROG_LIBTOOL], [LT_INIT]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_PROG_LIBTOOL], []) dnl AC_DEFUN([AM_PROG_LIBTOOL], []) # _LT_PREPARE_CC_BASENAME # ----------------------- m4_defun([_LT_PREPARE_CC_BASENAME], [ # Calculate cc_basename. Skip known compiler wrappers and cross-prefix. func_cc_basename () { for cc_temp in @S|@*""; do case $cc_temp in compile | *[[\\/]]compile | ccache | *[[\\/]]ccache ) ;; distcc | *[[\\/]]distcc | purify | *[[\\/]]purify ) ;; \-*) ;; *) break;; esac done func_cc_basename_result=`$ECHO "$cc_temp" | $SED "s%.*/%%; s%^$host_alias-%%"` } ])# _LT_PREPARE_CC_BASENAME # _LT_CC_BASENAME(CC) # ------------------- # It would be clearer to call AC_REQUIREs from _LT_PREPARE_CC_BASENAME, # but that macro is also expanded into generated libtool script, which # arranges for $SED and $ECHO to be set by different means. m4_defun([_LT_CC_BASENAME], [m4_require([_LT_PREPARE_CC_BASENAME])dnl AC_REQUIRE([_LT_DECL_SED])dnl AC_REQUIRE([_LT_PROG_ECHO_BACKSLASH])dnl func_cc_basename $1 cc_basename=$func_cc_basename_result ]) # _LT_FILEUTILS_DEFAULTS # ---------------------- # It is okay to use these file commands and assume they have been set # sensibly after 'm4_require([_LT_FILEUTILS_DEFAULTS])'. m4_defun([_LT_FILEUTILS_DEFAULTS], [: ${CP="cp -f"} : ${MV="mv -f"} : ${RM="rm -f"} ])# _LT_FILEUTILS_DEFAULTS # _LT_SETUP # --------- m4_defun([_LT_SETUP], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_REQUIRE([AC_CANONICAL_BUILD])dnl AC_REQUIRE([_LT_PREPARE_SED_QUOTE_VARS])dnl AC_REQUIRE([_LT_PROG_ECHO_BACKSLASH])dnl _LT_DECL([], [PATH_SEPARATOR], [1], [The PATH separator for the build system])dnl dnl _LT_DECL([], [host_alias], [0], [The host system])dnl _LT_DECL([], [host], [0])dnl _LT_DECL([], [host_os], [0])dnl dnl _LT_DECL([], [build_alias], [0], [The build system])dnl _LT_DECL([], [build], [0])dnl _LT_DECL([], [build_os], [0])dnl dnl AC_REQUIRE([AC_PROG_CC])dnl AC_REQUIRE([LT_PATH_LD])dnl AC_REQUIRE([LT_PATH_NM])dnl dnl AC_REQUIRE([AC_PROG_LN_S])dnl test -z "$LN_S" && LN_S="ln -s" _LT_DECL([], [LN_S], [1], [Whether we need soft or hard links])dnl dnl AC_REQUIRE([LT_CMD_MAX_LEN])dnl _LT_DECL([objext], [ac_objext], [0], [Object file suffix (normally "o")])dnl _LT_DECL([], [exeext], [0], [Executable file suffix (normally "")])dnl dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_CHECK_SHELL_FEATURES])dnl m4_require([_LT_PATH_CONVERSION_FUNCTIONS])dnl m4_require([_LT_CMD_RELOAD])dnl m4_require([_LT_CHECK_MAGIC_METHOD])dnl m4_require([_LT_CHECK_SHAREDLIB_FROM_LINKLIB])dnl m4_require([_LT_CMD_OLD_ARCHIVE])dnl m4_require([_LT_CMD_GLOBAL_SYMBOLS])dnl m4_require([_LT_WITH_SYSROOT])dnl m4_require([_LT_CMD_TRUNCATE])dnl _LT_CONFIG_LIBTOOL_INIT([ # See if we are running on zsh, and set the options that allow our # commands through without removal of \ escapes INIT. if test -n "\${ZSH_VERSION+set}"; then setopt NO_GLOB_SUBST fi ]) if test -n "${ZSH_VERSION+set}"; then setopt NO_GLOB_SUBST fi _LT_CHECK_OBJDIR m4_require([_LT_TAG_COMPILER])dnl case $host_os in aix3*) # AIX sometimes has problems with the GCC collect2 program. For some # reason, if we set the COLLECT_NAMES environment variable, the problems # vanish in a puff of smoke. if test set != "${COLLECT_NAMES+set}"; then COLLECT_NAMES= export COLLECT_NAMES fi ;; esac # Global variables: ofile=libtool can_build_shared=yes # All known linkers require a '.a' archive for static linking (except MSVC, # which needs '.lib'). libext=a with_gnu_ld=$lt_cv_prog_gnu_ld old_CC=$CC old_CFLAGS=$CFLAGS # Set sane defaults for various variables test -z "$CC" && CC=cc test -z "$LTCC" && LTCC=$CC test -z "$LTCFLAGS" && LTCFLAGS=$CFLAGS test -z "$LD" && LD=ld test -z "$ac_objext" && ac_objext=o _LT_CC_BASENAME([$compiler]) # Only perform the check for file, if the check method requires it test -z "$MAGIC_CMD" && MAGIC_CMD=file case $deplibs_check_method in file_magic*) if test "$file_magic_cmd" = '$MAGIC_CMD'; then _LT_PATH_MAGIC fi ;; esac # Use C for the default configuration in the libtool script LT_SUPPORTED_TAG([CC]) _LT_LANG_C_CONFIG _LT_LANG_DEFAULT_CONFIG _LT_CONFIG_COMMANDS ])# _LT_SETUP # _LT_PREPARE_SED_QUOTE_VARS # -------------------------- # Define a few sed substitution that help us do robust quoting. m4_defun([_LT_PREPARE_SED_QUOTE_VARS], [# Backslashify metacharacters that are still active within # double-quoted strings. sed_quote_subst='s/\([["`$\\]]\)/\\\1/g' # Same as above, but do not quote variable references. double_quote_subst='s/\([["`\\]]\)/\\\1/g' # Sed substitution to delay expansion of an escaped shell variable in a # double_quote_subst'ed string. delay_variable_subst='s/\\\\\\\\\\\$/\\\\\\$/g' # Sed substitution to delay expansion of an escaped single quote. delay_single_quote_subst='s/'\''/'\'\\\\\\\'\''/g' # Sed substitution to avoid accidental globbing in evaled expressions no_glob_subst='s/\*/\\\*/g' ]) # _LT_PROG_LTMAIN # --------------- # Note that this code is called both from 'configure', and 'config.status' # now that we use AC_CONFIG_COMMANDS to generate libtool. Notably, # 'config.status' has no value for ac_aux_dir unless we are using Automake, # so we pass a copy along to make sure it has a sensible value anyway. m4_defun([_LT_PROG_LTMAIN], [m4_ifdef([AC_REQUIRE_AUX_FILE], [AC_REQUIRE_AUX_FILE([ltmain.sh])])dnl _LT_CONFIG_LIBTOOL_INIT([ac_aux_dir='$ac_aux_dir']) ltmain=$ac_aux_dir/ltmain.sh ])# _LT_PROG_LTMAIN ## ------------------------------------- ## ## Accumulate code for creating libtool. ## ## ------------------------------------- ## # So that we can recreate a full libtool script including additional # tags, we accumulate the chunks of code to send to AC_CONFIG_COMMANDS # in macros and then make a single call at the end using the 'libtool' # label. # _LT_CONFIG_LIBTOOL_INIT([INIT-COMMANDS]) # ---------------------------------------- # Register INIT-COMMANDS to be passed to AC_CONFIG_COMMANDS later. m4_define([_LT_CONFIG_LIBTOOL_INIT], [m4_ifval([$1], [m4_append([_LT_OUTPUT_LIBTOOL_INIT], [$1 ])])]) # Initialize. m4_define([_LT_OUTPUT_LIBTOOL_INIT]) # _LT_CONFIG_LIBTOOL([COMMANDS]) # ------------------------------ # Register COMMANDS to be passed to AC_CONFIG_COMMANDS later. m4_define([_LT_CONFIG_LIBTOOL], [m4_ifval([$1], [m4_append([_LT_OUTPUT_LIBTOOL_COMMANDS], [$1 ])])]) # Initialize. m4_define([_LT_OUTPUT_LIBTOOL_COMMANDS]) # _LT_CONFIG_SAVE_COMMANDS([COMMANDS], [INIT_COMMANDS]) # ----------------------------------------------------- m4_defun([_LT_CONFIG_SAVE_COMMANDS], [_LT_CONFIG_LIBTOOL([$1]) _LT_CONFIG_LIBTOOL_INIT([$2]) ]) # _LT_FORMAT_COMMENT([COMMENT]) # ----------------------------- # Add leading comment marks to the start of each line, and a trailing # full-stop to the whole comment if one is not present already. m4_define([_LT_FORMAT_COMMENT], [m4_ifval([$1], [ m4_bpatsubst([m4_bpatsubst([$1], [^ *], [# ])], [['`$\]], [\\\&])]m4_bmatch([$1], [[!?.]$], [], [.]) )]) ## ------------------------ ## ## FIXME: Eliminate VARNAME ## ## ------------------------ ## # _LT_DECL([CONFIGNAME], VARNAME, VALUE, [DESCRIPTION], [IS-TAGGED?]) # ------------------------------------------------------------------- # CONFIGNAME is the name given to the value in the libtool script. # VARNAME is the (base) name used in the configure script. # VALUE may be 0, 1 or 2 for a computed quote escaped value based on # VARNAME. Any other value will be used directly. m4_define([_LT_DECL], [lt_if_append_uniq([lt_decl_varnames], [$2], [, ], [lt_dict_add_subkey([lt_decl_dict], [$2], [libtool_name], [m4_ifval([$1], [$1], [$2])]) lt_dict_add_subkey([lt_decl_dict], [$2], [value], [$3]) m4_ifval([$4], [lt_dict_add_subkey([lt_decl_dict], [$2], [description], [$4])]) lt_dict_add_subkey([lt_decl_dict], [$2], [tagged?], [m4_ifval([$5], [yes], [no])])]) ]) # _LT_TAGDECL([CONFIGNAME], VARNAME, VALUE, [DESCRIPTION]) # -------------------------------------------------------- m4_define([_LT_TAGDECL], [_LT_DECL([$1], [$2], [$3], [$4], [yes])]) # lt_decl_tag_varnames([SEPARATOR], [VARNAME1...]) # ------------------------------------------------ m4_define([lt_decl_tag_varnames], [_lt_decl_filter([tagged?], [yes], $@)]) # _lt_decl_filter(SUBKEY, VALUE, [SEPARATOR], [VARNAME1..]) # --------------------------------------------------------- m4_define([_lt_decl_filter], [m4_case([$#], [0], [m4_fatal([$0: too few arguments: $#])], [1], [m4_fatal([$0: too few arguments: $#: $1])], [2], [lt_dict_filter([lt_decl_dict], [$1], [$2], [], lt_decl_varnames)], [3], [lt_dict_filter([lt_decl_dict], [$1], [$2], [$3], lt_decl_varnames)], [lt_dict_filter([lt_decl_dict], $@)])[]dnl ]) # lt_decl_quote_varnames([SEPARATOR], [VARNAME1...]) # -------------------------------------------------- m4_define([lt_decl_quote_varnames], [_lt_decl_filter([value], [1], $@)]) # lt_decl_dquote_varnames([SEPARATOR], [VARNAME1...]) # --------------------------------------------------- m4_define([lt_decl_dquote_varnames], [_lt_decl_filter([value], [2], $@)]) # lt_decl_varnames_tagged([SEPARATOR], [VARNAME1...]) # --------------------------------------------------- m4_define([lt_decl_varnames_tagged], [m4_assert([$# <= 2])dnl _$0(m4_quote(m4_default([$1], [[, ]])), m4_ifval([$2], [[$2]], [m4_dquote(lt_decl_tag_varnames)]), m4_split(m4_normalize(m4_quote(_LT_TAGS)), [ ]))]) m4_define([_lt_decl_varnames_tagged], [m4_ifval([$3], [lt_combine([$1], [$2], [_], $3)])]) # lt_decl_all_varnames([SEPARATOR], [VARNAME1...]) # ------------------------------------------------ m4_define([lt_decl_all_varnames], [_$0(m4_quote(m4_default([$1], [[, ]])), m4_if([$2], [], m4_quote(lt_decl_varnames), m4_quote(m4_shift($@))))[]dnl ]) m4_define([_lt_decl_all_varnames], [lt_join($@, lt_decl_varnames_tagged([$1], lt_decl_tag_varnames([[, ]], m4_shift($@))))dnl ]) # _LT_CONFIG_STATUS_DECLARE([VARNAME]) # ------------------------------------ # Quote a variable value, and forward it to 'config.status' so that its # declaration there will have the same value as in 'configure'. VARNAME # must have a single quote delimited value for this to work. m4_define([_LT_CONFIG_STATUS_DECLARE], [$1='`$ECHO "$][$1" | $SED "$delay_single_quote_subst"`']) # _LT_CONFIG_STATUS_DECLARATIONS # ------------------------------ # We delimit libtool config variables with single quotes, so when # we write them to config.status, we have to be sure to quote all # embedded single quotes properly. In configure, this macro expands # each variable declared with _LT_DECL (and _LT_TAGDECL) into: # # ='`$ECHO "$" | $SED "$delay_single_quote_subst"`' m4_defun([_LT_CONFIG_STATUS_DECLARATIONS], [m4_foreach([_lt_var], m4_quote(lt_decl_all_varnames), [m4_n([_LT_CONFIG_STATUS_DECLARE(_lt_var)])])]) # _LT_LIBTOOL_TAGS # ---------------- # Output comment and list of tags supported by the script m4_defun([_LT_LIBTOOL_TAGS], [_LT_FORMAT_COMMENT([The names of the tagged configurations supported by this script])dnl available_tags='_LT_TAGS'dnl ]) # _LT_LIBTOOL_DECLARE(VARNAME, [TAG]) # ----------------------------------- # Extract the dictionary values for VARNAME (optionally with TAG) and # expand to a commented shell variable setting: # # # Some comment about what VAR is for. # visible_name=$lt_internal_name m4_define([_LT_LIBTOOL_DECLARE], [_LT_FORMAT_COMMENT(m4_quote(lt_dict_fetch([lt_decl_dict], [$1], [description])))[]dnl m4_pushdef([_libtool_name], m4_quote(lt_dict_fetch([lt_decl_dict], [$1], [libtool_name])))[]dnl m4_case(m4_quote(lt_dict_fetch([lt_decl_dict], [$1], [value])), [0], [_libtool_name=[$]$1], [1], [_libtool_name=$lt_[]$1], [2], [_libtool_name=$lt_[]$1], [_libtool_name=lt_dict_fetch([lt_decl_dict], [$1], [value])])[]dnl m4_ifval([$2], [_$2])[]m4_popdef([_libtool_name])[]dnl ]) # _LT_LIBTOOL_CONFIG_VARS # ----------------------- # Produce commented declarations of non-tagged libtool config variables # suitable for insertion in the LIBTOOL CONFIG section of the 'libtool' # script. Tagged libtool config variables (even for the LIBTOOL CONFIG # section) are produced by _LT_LIBTOOL_TAG_VARS. m4_defun([_LT_LIBTOOL_CONFIG_VARS], [m4_foreach([_lt_var], m4_quote(_lt_decl_filter([tagged?], [no], [], lt_decl_varnames)), [m4_n([_LT_LIBTOOL_DECLARE(_lt_var)])])]) # _LT_LIBTOOL_TAG_VARS(TAG) # ------------------------- m4_define([_LT_LIBTOOL_TAG_VARS], [m4_foreach([_lt_var], m4_quote(lt_decl_tag_varnames), [m4_n([_LT_LIBTOOL_DECLARE(_lt_var, [$1])])])]) # _LT_TAGVAR(VARNAME, [TAGNAME]) # ------------------------------ m4_define([_LT_TAGVAR], [m4_ifval([$2], [$1_$2], [$1])]) # _LT_CONFIG_COMMANDS # ------------------- # Send accumulated output to $CONFIG_STATUS. Thanks to the lists of # variables for single and double quote escaping we saved from calls # to _LT_DECL, we can put quote escaped variables declarations # into 'config.status', and then the shell code to quote escape them in # for loops in 'config.status'. Finally, any additional code accumulated # from calls to _LT_CONFIG_LIBTOOL_INIT is expanded. m4_defun([_LT_CONFIG_COMMANDS], [AC_PROVIDE_IFELSE([LT_OUTPUT], dnl If the libtool generation code has been placed in $CONFIG_LT, dnl instead of duplicating it all over again into config.status, dnl then we will have config.status run $CONFIG_LT later, so it dnl needs to know what name is stored there: [AC_CONFIG_COMMANDS([libtool], [$SHELL $CONFIG_LT || AS_EXIT(1)], [CONFIG_LT='$CONFIG_LT'])], dnl If the libtool generation code is destined for config.status, dnl expand the accumulated commands and init code now: [AC_CONFIG_COMMANDS([libtool], [_LT_OUTPUT_LIBTOOL_COMMANDS], [_LT_OUTPUT_LIBTOOL_COMMANDS_INIT])]) ])#_LT_CONFIG_COMMANDS # Initialize. m4_define([_LT_OUTPUT_LIBTOOL_COMMANDS_INIT], [ # The HP-UX ksh and POSIX shell print the target directory to stdout # if CDPATH is set. (unset CDPATH) >/dev/null 2>&1 && unset CDPATH sed_quote_subst='$sed_quote_subst' double_quote_subst='$double_quote_subst' delay_variable_subst='$delay_variable_subst' _LT_CONFIG_STATUS_DECLARATIONS LTCC='$LTCC' LTCFLAGS='$LTCFLAGS' compiler='$compiler_DEFAULT' # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$[]1 _LTECHO_EOF' } # Quote evaled strings. for var in lt_decl_all_varnames([[ \ ]], lt_decl_quote_varnames); do case \`eval \\\\\$ECHO \\\\""\\\\\$\$var"\\\\"\` in *[[\\\\\\\`\\"\\\$]]*) eval "lt_\$var=\\\\\\"\\\`\\\$ECHO \\"\\\$\$var\\" | \\\$SED \\"\\\$sed_quote_subst\\"\\\`\\\\\\"" ## exclude from sc_prohibit_nested_quotes ;; *) eval "lt_\$var=\\\\\\"\\\$\$var\\\\\\"" ;; esac done # Double-quote double-evaled strings. for var in lt_decl_all_varnames([[ \ ]], lt_decl_dquote_varnames); do case \`eval \\\\\$ECHO \\\\""\\\\\$\$var"\\\\"\` in *[[\\\\\\\`\\"\\\$]]*) eval "lt_\$var=\\\\\\"\\\`\\\$ECHO \\"\\\$\$var\\" | \\\$SED -e \\"\\\$double_quote_subst\\" -e \\"\\\$sed_quote_subst\\" -e \\"\\\$delay_variable_subst\\"\\\`\\\\\\"" ## exclude from sc_prohibit_nested_quotes ;; *) eval "lt_\$var=\\\\\\"\\\$\$var\\\\\\"" ;; esac done _LT_OUTPUT_LIBTOOL_INIT ]) # _LT_GENERATED_FILE_INIT(FILE, [COMMENT]) # ------------------------------------ # Generate a child script FILE with all initialization necessary to # reuse the environment learned by the parent script, and make the # file executable. If COMMENT is supplied, it is inserted after the # '#!' sequence but before initialization text begins. After this # macro, additional text can be appended to FILE to form the body of # the child script. 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It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac ]) if test -n "$lt_cv_sys_max_cmd_len"; then AC_MSG_RESULT($lt_cv_sys_max_cmd_len) else AC_MSG_RESULT(none) fi max_cmd_len=$lt_cv_sys_max_cmd_len _LT_DECL([], [max_cmd_len], [0], [What is the maximum length of a command?]) ])# LT_CMD_MAX_LEN # Old name: AU_ALIAS([AC_LIBTOOL_SYS_MAX_CMD_LEN], [LT_CMD_MAX_LEN]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_SYS_MAX_CMD_LEN], []) # _LT_HEADER_DLFCN # ---------------- m4_defun([_LT_HEADER_DLFCN], [AC_CHECK_HEADERS([dlfcn.h], [], [], [AC_INCLUDES_DEFAULT])dnl ])# _LT_HEADER_DLFCN # _LT_TRY_DLOPEN_SELF (ACTION-IF-TRUE, ACTION-IF-TRUE-W-USCORE, # ACTION-IF-FALSE, ACTION-IF-CROSS-COMPILING) # ---------------------------------------------------------------- m4_defun([_LT_TRY_DLOPEN_SELF], [m4_require([_LT_HEADER_DLFCN])dnl if test yes = "$cross_compiling"; then : [$4] else lt_dlunknown=0; lt_dlno_uscore=1; lt_dlneed_uscore=2 lt_status=$lt_dlunknown cat > conftest.$ac_ext <<_LT_EOF [#line $LINENO "configure" #include "confdefs.h" #if HAVE_DLFCN_H #include #endif #include #ifdef RTLD_GLOBAL # define LT_DLGLOBAL RTLD_GLOBAL #else # ifdef DL_GLOBAL # define LT_DLGLOBAL DL_GLOBAL # else # define LT_DLGLOBAL 0 # endif #endif /* We may have to define LT_DLLAZY_OR_NOW in the command line if we find out it does not work in some platform. */ #ifndef LT_DLLAZY_OR_NOW # ifdef RTLD_LAZY # define LT_DLLAZY_OR_NOW RTLD_LAZY # else # ifdef DL_LAZY # define LT_DLLAZY_OR_NOW DL_LAZY # else # ifdef RTLD_NOW # define LT_DLLAZY_OR_NOW RTLD_NOW # else # ifdef DL_NOW # define LT_DLLAZY_OR_NOW DL_NOW # else # define LT_DLLAZY_OR_NOW 0 # endif # endif # endif # endif #endif /* When -fvisibility=hidden is used, assume the code has been annotated correspondingly for the symbols needed. */ #if defined __GNUC__ && (((__GNUC__ == 3) && (__GNUC_MINOR__ >= 3)) || (__GNUC__ > 3)) int fnord () __attribute__((visibility("default"))); #endif int fnord () { return 42; } int main () { void *self = dlopen (0, LT_DLGLOBAL|LT_DLLAZY_OR_NOW); int status = $lt_dlunknown; if (self) { if (dlsym (self,"fnord")) status = $lt_dlno_uscore; else { if (dlsym( self,"_fnord")) status = $lt_dlneed_uscore; else puts (dlerror ()); } /* dlclose (self); */ } else puts (dlerror ()); return status; }] _LT_EOF if AC_TRY_EVAL(ac_link) && test -s "conftest$ac_exeext" 2>/dev/null; then (./conftest; exit; ) >&AS_MESSAGE_LOG_FD 2>/dev/null lt_status=$? case x$lt_status in x$lt_dlno_uscore) $1 ;; x$lt_dlneed_uscore) $2 ;; x$lt_dlunknown|x*) $3 ;; esac else : # compilation failed $3 fi fi rm -fr conftest* ])# _LT_TRY_DLOPEN_SELF # LT_SYS_DLOPEN_SELF # ------------------ AC_DEFUN([LT_SYS_DLOPEN_SELF], [m4_require([_LT_HEADER_DLFCN])dnl if test yes != "$enable_dlopen"; then enable_dlopen=unknown enable_dlopen_self=unknown enable_dlopen_self_static=unknown else lt_cv_dlopen=no lt_cv_dlopen_libs= case $host_os in beos*) lt_cv_dlopen=load_add_on lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ;; mingw* | pw32* | cegcc*) lt_cv_dlopen=LoadLibrary lt_cv_dlopen_libs= ;; cygwin*) lt_cv_dlopen=dlopen lt_cv_dlopen_libs= ;; darwin*) # if libdl is installed we need to link against it AC_CHECK_LIB([dl], [dlopen], [lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl],[ lt_cv_dlopen=dyld lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ]) ;; tpf*) # Don't try to run any link tests for TPF. We know it's impossible # because TPF is a cross-compiler, and we know how we open DSOs. lt_cv_dlopen=dlopen lt_cv_dlopen_libs= lt_cv_dlopen_self=no ;; *) AC_CHECK_FUNC([shl_load], [lt_cv_dlopen=shl_load], [AC_CHECK_LIB([dld], [shl_load], [lt_cv_dlopen=shl_load lt_cv_dlopen_libs=-ldld], [AC_CHECK_FUNC([dlopen], [lt_cv_dlopen=dlopen], [AC_CHECK_LIB([dl], [dlopen], [lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl], [AC_CHECK_LIB([svld], [dlopen], [lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-lsvld], [AC_CHECK_LIB([dld], [dld_link], [lt_cv_dlopen=dld_link lt_cv_dlopen_libs=-ldld]) ]) ]) ]) ]) ]) ;; esac if test no = "$lt_cv_dlopen"; then enable_dlopen=no else enable_dlopen=yes fi case $lt_cv_dlopen in dlopen) save_CPPFLAGS=$CPPFLAGS test yes = "$ac_cv_header_dlfcn_h" && CPPFLAGS="$CPPFLAGS -DHAVE_DLFCN_H" save_LDFLAGS=$LDFLAGS wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $export_dynamic_flag_spec\" save_LIBS=$LIBS LIBS="$lt_cv_dlopen_libs $LIBS" AC_CACHE_CHECK([whether a program can dlopen itself], lt_cv_dlopen_self, [dnl _LT_TRY_DLOPEN_SELF( lt_cv_dlopen_self=yes, lt_cv_dlopen_self=yes, lt_cv_dlopen_self=no, lt_cv_dlopen_self=cross) ]) if test yes = "$lt_cv_dlopen_self"; then wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $lt_prog_compiler_static\" AC_CACHE_CHECK([whether a statically linked program can dlopen itself], lt_cv_dlopen_self_static, [dnl _LT_TRY_DLOPEN_SELF( lt_cv_dlopen_self_static=yes, lt_cv_dlopen_self_static=yes, lt_cv_dlopen_self_static=no, lt_cv_dlopen_self_static=cross) ]) fi CPPFLAGS=$save_CPPFLAGS LDFLAGS=$save_LDFLAGS LIBS=$save_LIBS ;; esac case $lt_cv_dlopen_self in yes|no) enable_dlopen_self=$lt_cv_dlopen_self ;; *) enable_dlopen_self=unknown ;; esac case $lt_cv_dlopen_self_static in yes|no) enable_dlopen_self_static=$lt_cv_dlopen_self_static ;; *) enable_dlopen_self_static=unknown ;; esac fi _LT_DECL([dlopen_support], [enable_dlopen], [0], [Whether dlopen is supported]) _LT_DECL([dlopen_self], [enable_dlopen_self], [0], [Whether dlopen of programs is supported]) _LT_DECL([dlopen_self_static], [enable_dlopen_self_static], [0], [Whether dlopen of statically linked programs is supported]) ])# LT_SYS_DLOPEN_SELF # Old name: AU_ALIAS([AC_LIBTOOL_DLOPEN_SELF], [LT_SYS_DLOPEN_SELF]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_DLOPEN_SELF], []) # _LT_COMPILER_C_O([TAGNAME]) # --------------------------- # Check to see if options -c and -o are simultaneously supported by compiler. # This macro does not hard code the compiler like AC_PROG_CC_C_O. m4_defun([_LT_COMPILER_C_O], [m4_require([_LT_DECL_SED])dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_TAG_COMPILER])dnl AC_CACHE_CHECK([if $compiler supports -c -o file.$ac_objext], [_LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)], [_LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)=no $RM -r conftest 2>/dev/null mkdir conftest cd conftest mkdir out echo "$lt_simple_compile_test_code" > conftest.$ac_ext lt_compiler_flag="-o out/conftest2.$ac_objext" # Insert the option either (1) after the last *FLAGS variable, or # (2) before a word containing "conftest.", or (3) at the end. # Note that $ac_compile itself does not contain backslashes and begins # with a dollar sign (not a hyphen), so the echo should work correctly. lt_compile=`echo "$ac_compile" | $SED \ -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \ -e 's: [[^ ]]*conftest\.: $lt_compiler_flag&:; t' \ -e 's:$: $lt_compiler_flag:'` (eval echo "\"\$as_me:$LINENO: $lt_compile\"" >&AS_MESSAGE_LOG_FD) (eval "$lt_compile" 2>out/conftest.err) ac_status=$? cat out/conftest.err >&AS_MESSAGE_LOG_FD echo "$as_me:$LINENO: \$? = $ac_status" >&AS_MESSAGE_LOG_FD if (exit $ac_status) && test -s out/conftest2.$ac_objext then # The compiler can only warn and ignore the option if not recognized # So say no if there are warnings $ECHO "$_lt_compiler_boilerplate" | $SED '/^$/d' > out/conftest.exp $SED '/^$/d; /^ *+/d' out/conftest.err >out/conftest.er2 if test ! -s out/conftest.er2 || diff out/conftest.exp out/conftest.er2 >/dev/null; then _LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)=yes fi fi chmod u+w . 2>&AS_MESSAGE_LOG_FD $RM conftest* # SGI C++ compiler will create directory out/ii_files/ for # template instantiation test -d out/ii_files && $RM out/ii_files/* && rmdir out/ii_files $RM out/* && rmdir out cd .. $RM -r conftest $RM conftest* ]) _LT_TAGDECL([compiler_c_o], [lt_cv_prog_compiler_c_o], [1], [Does compiler simultaneously support -c and -o options?]) ])# _LT_COMPILER_C_O # _LT_COMPILER_FILE_LOCKS([TAGNAME]) # ---------------------------------- # Check to see if we can do hard links to lock some files if needed m4_defun([_LT_COMPILER_FILE_LOCKS], [m4_require([_LT_ENABLE_LOCK])dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl _LT_COMPILER_C_O([$1]) hard_links=nottested if test no = "$_LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)" && test no != "$need_locks"; then # do not overwrite the value of need_locks provided by the user AC_MSG_CHECKING([if we can lock with hard links]) hard_links=yes $RM conftest* ln conftest.a conftest.b 2>/dev/null && hard_links=no touch conftest.a ln conftest.a conftest.b 2>&5 || hard_links=no ln conftest.a conftest.b 2>/dev/null && hard_links=no AC_MSG_RESULT([$hard_links]) if test no = "$hard_links"; then AC_MSG_WARN(['$CC' does not support '-c -o', so 'make -j' may be unsafe]) need_locks=warn fi else need_locks=no fi _LT_DECL([], [need_locks], [1], [Must we lock files when doing compilation?]) ])# _LT_COMPILER_FILE_LOCKS # _LT_CHECK_OBJDIR # ---------------- m4_defun([_LT_CHECK_OBJDIR], [AC_CACHE_CHECK([for objdir], [lt_cv_objdir], [rm -f .libs 2>/dev/null mkdir .libs 2>/dev/null if test -d .libs; then lt_cv_objdir=.libs else # MS-DOS does not allow filenames that begin with a dot. lt_cv_objdir=_libs fi rmdir .libs 2>/dev/null]) objdir=$lt_cv_objdir _LT_DECL([], [objdir], [0], [The name of the directory that contains temporary libtool files])dnl m4_pattern_allow([LT_OBJDIR])dnl AC_DEFINE_UNQUOTED([LT_OBJDIR], "$lt_cv_objdir/", [Define to the sub-directory where libtool stores uninstalled libraries.]) ])# _LT_CHECK_OBJDIR # _LT_LINKER_HARDCODE_LIBPATH([TAGNAME]) # -------------------------------------- # Check hardcoding attributes. m4_defun([_LT_LINKER_HARDCODE_LIBPATH], [AC_MSG_CHECKING([how to hardcode library paths into programs]) _LT_TAGVAR(hardcode_action, $1)= if test -n "$_LT_TAGVAR(hardcode_libdir_flag_spec, $1)" || test -n "$_LT_TAGVAR(runpath_var, $1)" || test yes = "$_LT_TAGVAR(hardcode_automatic, $1)"; then # We can hardcode non-existent directories. if test no != "$_LT_TAGVAR(hardcode_direct, $1)" && # If the only mechanism to avoid hardcoding is shlibpath_var, we # have to relink, otherwise we might link with an installed library # when we should be linking with a yet-to-be-installed one ## test no != "$_LT_TAGVAR(hardcode_shlibpath_var, $1)" && test no != "$_LT_TAGVAR(hardcode_minus_L, $1)"; then # Linking always hardcodes the temporary library directory. _LT_TAGVAR(hardcode_action, $1)=relink else # We can link without hardcoding, and we can hardcode nonexisting dirs. _LT_TAGVAR(hardcode_action, $1)=immediate fi else # We cannot hardcode anything, or else we can only hardcode existing # directories. _LT_TAGVAR(hardcode_action, $1)=unsupported fi AC_MSG_RESULT([$_LT_TAGVAR(hardcode_action, $1)]) if test relink = "$_LT_TAGVAR(hardcode_action, $1)" || test yes = "$_LT_TAGVAR(inherit_rpath, $1)"; then # Fast installation is not supported enable_fast_install=no elif test yes = "$shlibpath_overrides_runpath" || test no = "$enable_shared"; then # Fast installation is not necessary enable_fast_install=needless fi _LT_TAGDECL([], [hardcode_action], [0], [How to hardcode a shared library path into an executable]) ])# _LT_LINKER_HARDCODE_LIBPATH # _LT_CMD_STRIPLIB # ---------------- m4_defun([_LT_CMD_STRIPLIB], [m4_require([_LT_DECL_EGREP]) striplib= old_striplib= AC_MSG_CHECKING([whether stripping libraries is possible]) if test -n "$STRIP" && $STRIP -V 2>&1 | $GREP "GNU strip" >/dev/null; then test -z "$old_striplib" && old_striplib="$STRIP --strip-debug" test -z "$striplib" && striplib="$STRIP --strip-unneeded" AC_MSG_RESULT([yes]) else # FIXME - insert some real tests, host_os isn't really good enough case $host_os in darwin*) if test -n "$STRIP"; then striplib="$STRIP -x" old_striplib="$STRIP -S" AC_MSG_RESULT([yes]) else AC_MSG_RESULT([no]) fi ;; *) AC_MSG_RESULT([no]) ;; esac fi _LT_DECL([], [old_striplib], [1], [Commands to strip libraries]) _LT_DECL([], [striplib], [1]) ])# _LT_CMD_STRIPLIB # _LT_PREPARE_MUNGE_PATH_LIST # --------------------------- # Make sure func_munge_path_list() is defined correctly. m4_defun([_LT_PREPARE_MUNGE_PATH_LIST], [[# func_munge_path_list VARIABLE PATH # ----------------------------------- # VARIABLE is name of variable containing _space_ separated list of # directories to be munged by the contents of PATH, which is string # having a format: # "DIR[:DIR]:" # string "DIR[ DIR]" will be prepended to VARIABLE # ":DIR[:DIR]" # string "DIR[ DIR]" will be appended to VARIABLE # "DIRP[:DIRP]::[DIRA:]DIRA" # string "DIRP[ DIRP]" will be prepended to VARIABLE and string # "DIRA[ DIRA]" will be appended to VARIABLE # "DIR[:DIR]" # VARIABLE will be replaced by "DIR[ DIR]" func_munge_path_list () { case x@S|@2 in x) ;; *:) eval @S|@1=\"`$ECHO @S|@2 | $SED 's/:/ /g'` \@S|@@S|@1\" ;; x:*) eval @S|@1=\"\@S|@@S|@1 `$ECHO @S|@2 | $SED 's/:/ /g'`\" ;; *::*) eval @S|@1=\"\@S|@@S|@1\ `$ECHO @S|@2 | $SED -e 's/.*:://' -e 's/:/ /g'`\" eval @S|@1=\"`$ECHO @S|@2 | $SED -e 's/::.*//' -e 's/:/ /g'`\ \@S|@@S|@1\" ;; *) eval @S|@1=\"`$ECHO @S|@2 | $SED 's/:/ /g'`\" ;; esac } ]])# _LT_PREPARE_PATH_LIST # _LT_SYS_DYNAMIC_LINKER([TAG]) # ----------------------------- # PORTME Fill in your ld.so characteristics m4_defun([_LT_SYS_DYNAMIC_LINKER], [AC_REQUIRE([AC_CANONICAL_HOST])dnl m4_require([_LT_DECL_EGREP])dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_DECL_OBJDUMP])dnl m4_require([_LT_DECL_SED])dnl m4_require([_LT_CHECK_SHELL_FEATURES])dnl m4_require([_LT_PREPARE_MUNGE_PATH_LIST])dnl AC_MSG_CHECKING([dynamic linker characteristics]) m4_if([$1], [], [ if test yes = "$GCC"; then case $host_os in darwin*) lt_awk_arg='/^libraries:/,/LR/' ;; *) lt_awk_arg='/^libraries:/' ;; esac case $host_os in mingw* | cegcc*) lt_sed_strip_eq='s|=\([[A-Za-z]]:\)|\1|g' ;; *) lt_sed_strip_eq='s|=/|/|g' ;; esac lt_search_path_spec=`$CC -print-search-dirs | awk $lt_awk_arg | $SED -e "s/^libraries://" -e $lt_sed_strip_eq` case $lt_search_path_spec in *\;*) # if the path contains ";" then we assume it to be the separator # otherwise default to the standard path separator (i.e. ":") - it is # assumed that no part of a normal pathname contains ";" but that should # okay in the real world where ";" in dirpaths is itself problematic. lt_search_path_spec=`$ECHO "$lt_search_path_spec" | $SED 's/;/ /g'` ;; *) lt_search_path_spec=`$ECHO "$lt_search_path_spec" | $SED "s/$PATH_SEPARATOR/ /g"` ;; esac # Ok, now we have the path, separated by spaces, we can step through it # and add multilib dir if necessary... lt_tmp_lt_search_path_spec= lt_multi_os_dir=/`$CC $CPPFLAGS $CFLAGS $LDFLAGS -print-multi-os-directory 2>/dev/null` # ...but if some path component already ends with the multilib dir we assume # that all is fine and trust -print-search-dirs as is (GCC 4.2? or newer). case "$lt_multi_os_dir; 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esac sys_lib_search_path_spec=`$ECHO "$lt_search_path_spec" | $lt_NL2SP` else sys_lib_search_path_spec="/lib /usr/lib /usr/local/lib" fi]) library_names_spec= libname_spec='lib$name' soname_spec= shrext_cmds=.so postinstall_cmds= postuninstall_cmds= finish_cmds= finish_eval= shlibpath_var= shlibpath_overrides_runpath=unknown version_type=none dynamic_linker="$host_os ld.so" sys_lib_dlsearch_path_spec="/lib /usr/lib" need_lib_prefix=unknown hardcode_into_libs=no # when you set need_version to no, make sure it does not cause -set_version # flags to be left without arguments need_version=unknown AC_ARG_VAR([LT_SYS_LIBRARY_PATH], [User-defined run-time library search path.]) case $host_os in aix3*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname.a' shlibpath_var=LIBPATH # AIX 3 has no versioning support, so we append a major version to the name. soname_spec='$libname$release$shared_ext$major' ;; aix[[4-9]]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no hardcode_into_libs=yes if test ia64 = "$host_cpu"; then # AIX 5 supports IA64 library_names_spec='$libname$release$shared_ext$major $libname$release$shared_ext$versuffix $libname$shared_ext' shlibpath_var=LD_LIBRARY_PATH else # With GCC up to 2.95.x, collect2 would create an import file # for dependence libraries. 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esac shlibpath_var=LIBPATH fi ;; amigaos*) case $host_cpu in powerpc) # Since July 2007 AmigaOS4 officially supports .so libraries. # When compiling the executable, add -use-dynld -Lsobjs: to the compileline. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' ;; m68k) library_names_spec='$libname.ixlibrary $libname.a' # Create ${libname}_ixlibrary.a entries in /sys/libs. finish_eval='for lib in `ls $libdir/*.ixlibrary 2>/dev/null`; do libname=`func_echo_all "$lib" | $SED '\''s%^.*/\([[^/]]*\)\.ixlibrary$%\1%'\''`; $RM /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done' ;; esac ;; beos*) library_names_spec='$libname$shared_ext' dynamic_linker="$host_os ld.so" shlibpath_var=LIBRARY_PATH ;; bsdi[[45]]*) version_type=linux # correct to gnu/linux during the next big refactor need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib" sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib" # the default ld.so.conf also contains /usr/contrib/lib and # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow # libtool to hard-code these into programs ;; cygwin* | mingw* | pw32* | cegcc*) version_type=windows shrext_cmds=.dll need_version=no need_lib_prefix=no case $GCC,$cc_basename in yes,*) # gcc library_names_spec='$libname.dll.a' # DLL is installed to $(libdir)/../bin by postinstall_cmds postinstall_cmds='base_file=`basename \$file`~ dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\$base_file'\''i; echo \$dlname'\''`~ dldir=$destdir/`dirname \$dlpath`~ test -d \$dldir || mkdir -p \$dldir~ $install_prog $dir/$dlname \$dldir/$dlname~ chmod a+x \$dldir/$dlname~ if test -n '\''$stripme'\'' && test -n '\''$striplib'\''; then eval '\''$striplib \$dldir/$dlname'\'' || exit \$?; fi' postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; echo \$dlname'\''`~ dlpath=$dir/\$dldll~ $RM \$dlpath' shlibpath_overrides_runpath=yes case $host_os in cygwin*) # Cygwin DLLs use 'cyg' prefix rather than 'lib' soname_spec='`echo $libname | sed -e 's/^lib/cyg/'``echo $release | $SED -e 's/[[.]]/-/g'`$versuffix$shared_ext' m4_if([$1], [],[ sys_lib_search_path_spec="$sys_lib_search_path_spec /usr/lib/w32api"]) ;; 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esac ;; haiku*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no dynamic_linker="$host_os runtime_loader" library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LIBRARY_PATH shlibpath_overrides_runpath=no sys_lib_dlsearch_path_spec='/boot/home/config/lib /boot/common/lib /boot/system/lib' hardcode_into_libs=yes ;; hpux9* | hpux10* | hpux11*) # Give a soname corresponding to the major version so that dld.sl refuses to # link against other versions. version_type=sunos need_lib_prefix=no need_version=no case $host_cpu in ia64*) shrext_cmds='.so' hardcode_into_libs=yes dynamic_linker="$host_os dld.so" shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' if test 32 = "$HPUX_IA64_MODE"; then sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib" sys_lib_dlsearch_path_spec=/usr/lib/hpux32 else sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64" sys_lib_dlsearch_path_spec=/usr/lib/hpux64 fi ;; hppa*64*) shrext_cmds='.sl' hardcode_into_libs=yes dynamic_linker="$host_os dld.sl" shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; *) shrext_cmds='.sl' dynamic_linker="$host_os dld.sl" shlibpath_var=SHLIB_PATH shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' ;; esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[[3-9]]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test yes = "$lt_cv_prog_gnu_ld"; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='$libname$release$shared_ext$major' library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$release$shared_ext $libname$shared_ext' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; *) case $LD in # libtool.m4 will add one of these switches to LD *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ") libsuff= shlibsuff= libmagic=32-bit;; *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ") libsuff=32 shlibsuff=N32 libmagic=N32;; *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ") libsuff=64 shlibsuff=64 libmagic=64-bit;; *) libsuff= shlibsuff= libmagic=never-match;; esac ;; esac shlibpath_var=LD_LIBRARY${shlibsuff}_PATH shlibpath_overrides_runpath=no sys_lib_search_path_spec="/usr/lib$libsuff /lib$libsuff /usr/local/lib$libsuff" sys_lib_dlsearch_path_spec="/usr/lib$libsuff /lib$libsuff" hardcode_into_libs=yes ;; # No shared lib support for Linux oldld, aout, or coff. linux*oldld* | linux*aout* | linux*coff*) dynamic_linker=no ;; linux*android*) version_type=none # Android doesn't support versioned libraries. need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext' soname_spec='$libname$release$shared_ext' finish_cmds= shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # This implies no fast_install, which is unacceptable. # Some rework will be needed to allow for fast_install # before this can be enabled. hardcode_into_libs=yes dynamic_linker='Android linker' # Don't embed -rpath directories since the linker doesn't support them. _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no # Some binutils ld are patched to set DT_RUNPATH AC_CACHE_VAL([lt_cv_shlibpath_overrides_runpath], [lt_cv_shlibpath_overrides_runpath=no save_LDFLAGS=$LDFLAGS save_libdir=$libdir eval "libdir=/foo; wl=\"$_LT_TAGVAR(lt_prog_compiler_wl, $1)\"; \ LDFLAGS=\"\$LDFLAGS $_LT_TAGVAR(hardcode_libdir_flag_spec, $1)\"" AC_LINK_IFELSE([AC_LANG_PROGRAM([],[])], [AS_IF([ ($OBJDUMP -p conftest$ac_exeext) 2>/dev/null | grep "RUNPATH.*$libdir" >/dev/null], [lt_cv_shlibpath_overrides_runpath=yes])]) LDFLAGS=$save_LDFLAGS libdir=$save_libdir ]) shlibpath_overrides_runpath=$lt_cv_shlibpath_overrides_runpath # This implies no fast_install, which is unacceptable. # Some rework will be needed to allow for fast_install # before this can be enabled. hardcode_into_libs=yes # Ideally, we could use ldconfig to report *all* directores which are # searched for libraries, however this is still not possible. 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*nto* | *qnx*) version_type=qnx need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes dynamic_linker='ldqnx.so' ;; openbsd* | bitrig*) version_type=sunos sys_lib_dlsearch_path_spec=/usr/lib need_lib_prefix=no if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then need_version=no else need_version=yes fi library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes ;; os2*) libname_spec='$name' version_type=windows shrext_cmds=.dll need_version=no need_lib_prefix=no # OS/2 can only load a DLL with a base name of 8 characters or less. soname_spec='`test -n "$os2dllname" && libname="$os2dllname"; v=$($ECHO $release$versuffix | tr -d .-); n=$($ECHO $libname | cut -b -$((8 - ${#v})) | tr . _); $ECHO $n$v`$shared_ext' library_names_spec='${libname}_dll.$libext' dynamic_linker='OS/2 ld.exe' shlibpath_var=BEGINLIBPATH sys_lib_search_path_spec="/lib /usr/lib /usr/local/lib" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec postinstall_cmds='base_file=`basename \$file`~ dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\$base_file'\''i; $ECHO \$dlname'\''`~ dldir=$destdir/`dirname \$dlpath`~ test -d \$dldir || mkdir -p \$dldir~ $install_prog $dir/$dlname \$dldir/$dlname~ chmod a+x \$dldir/$dlname~ if test -n '\''$stripme'\'' && test -n '\''$striplib'\''; then eval '\''$striplib \$dldir/$dlname'\'' || exit \$?; fi' postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; $ECHO \$dlname'\''`~ dlpath=$dir/\$dldll~ $RM \$dlpath' ;; osf3* | osf4* | osf5*) version_type=osf need_lib_prefix=no need_version=no soname_spec='$libname$release$shared_ext$major' library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; rdos*) dynamic_linker=no ;; solaris*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes # ldd complains unless libraries are executable postinstall_cmds='chmod +x $lib' ;; sunos4*) version_type=sunos library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes if test yes = "$with_gnu_ld"; then need_lib_prefix=no fi need_version=yes ;; sysv4 | sysv4.3*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH case $host_vendor in sni) shlibpath_overrides_runpath=no need_lib_prefix=no runpath_var=LD_RUN_PATH ;; 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esac fi sys_lib_dlsearch_path_spec='/usr/lib' ;; tpf*) # TPF is a cross-target only. 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sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [[0-9]][[0-9]]*-bit [[LM]]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; os2*) lt_cv_deplibs_check_method=pass_all ;; esac ]) file_magic_glob= want_nocaseglob=no if test "$build" = "$host"; then case $host_os in mingw* | pw32*) if ( shopt | grep nocaseglob ) >/dev/null 2>&1; then want_nocaseglob=yes else file_magic_glob=`echo aAbBcCdDeEfFgGhHiIjJkKlLmMnNoOpPqQrRsStTuUvVwWxXyYzZ | $SED -e "s/\(..\)/s\/[[\1]]\/[[\1]]\/g;/g"` fi ;; esac fi file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown _LT_DECL([], [deplibs_check_method], [1], [Method to check whether dependent libraries are shared objects]) _LT_DECL([], [file_magic_cmd], [1], [Command to use when deplibs_check_method = "file_magic"]) _LT_DECL([], [file_magic_glob], [1], [How to find potential files when deplibs_check_method = "file_magic"]) _LT_DECL([], [want_nocaseglob], [1], [Find potential files using nocaseglob when deplibs_check_method = "file_magic"]) ])# _LT_CHECK_MAGIC_METHOD # LT_PATH_NM # ---------- # find the pathname to a BSD- or MS-compatible name lister AC_DEFUN([LT_PATH_NM], [AC_REQUIRE([AC_PROG_CC])dnl AC_CACHE_CHECK([for BSD- or MS-compatible name lister (nm)], lt_cv_path_NM, [if test -n "$NM"; then # Let the user override the test. lt_cv_path_NM=$NM else lt_nm_to_check=${ac_tool_prefix}nm if test -n "$ac_tool_prefix" && test "$build" = "$host"; then lt_nm_to_check="$lt_nm_to_check nm" fi for lt_tmp_nm in $lt_nm_to_check; do lt_save_ifs=$IFS; IFS=$PATH_SEPARATOR for ac_dir in $PATH /usr/ccs/bin/elf /usr/ccs/bin /usr/ucb /bin; do IFS=$lt_save_ifs test -z "$ac_dir" && ac_dir=. tmp_nm=$ac_dir/$lt_tmp_nm if test -f "$tmp_nm" || test -f "$tmp_nm$ac_exeext"; then # Check to see if the nm accepts a BSD-compat flag. # Adding the 'sed 1q' prevents false positives on HP-UX, which says: # nm: unknown option "B" ignored # Tru64's nm complains that /dev/null is an invalid object file # MSYS converts /dev/null to NUL, MinGW nm treats NUL as empty case $build_os in mingw*) lt_bad_file=conftest.nm/nofile ;; *) lt_bad_file=/dev/null ;; esac case `"$tmp_nm" -B $lt_bad_file 2>&1 | sed '1q'` in *$lt_bad_file* | *'Invalid file or object type'*) lt_cv_path_NM="$tmp_nm -B" break 2 ;; *) case `"$tmp_nm" -p /dev/null 2>&1 | sed '1q'` in */dev/null*) lt_cv_path_NM="$tmp_nm -p" break 2 ;; *) lt_cv_path_NM=${lt_cv_path_NM="$tmp_nm"} # keep the first match, but continue # so that we can try to find one that supports BSD flags ;; esac ;; esac fi done IFS=$lt_save_ifs done : ${lt_cv_path_NM=no} fi]) if test no != "$lt_cv_path_NM"; then NM=$lt_cv_path_NM else # Didn't find any BSD compatible name lister, look for dumpbin. if test -n "$DUMPBIN"; then : # Let the user override the test. else AC_CHECK_TOOLS(DUMPBIN, [dumpbin "link -dump"], :) case `$DUMPBIN -symbols -headers /dev/null 2>&1 | sed '1q'` in *COFF*) DUMPBIN="$DUMPBIN -symbols -headers" ;; *) DUMPBIN=: ;; esac fi AC_SUBST([DUMPBIN]) if test : != "$DUMPBIN"; then NM=$DUMPBIN fi fi test -z "$NM" && NM=nm AC_SUBST([NM]) _LT_DECL([], [NM], [1], [A BSD- or MS-compatible name lister])dnl AC_CACHE_CHECK([the name lister ($NM) interface], [lt_cv_nm_interface], [lt_cv_nm_interface="BSD nm" echo "int some_variable = 0;" > conftest.$ac_ext (eval echo "\"\$as_me:$LINENO: $ac_compile\"" >&AS_MESSAGE_LOG_FD) (eval "$ac_compile" 2>conftest.err) cat conftest.err >&AS_MESSAGE_LOG_FD (eval echo "\"\$as_me:$LINENO: $NM \\\"conftest.$ac_objext\\\"\"" >&AS_MESSAGE_LOG_FD) (eval "$NM \"conftest.$ac_objext\"" 2>conftest.err > conftest.out) cat conftest.err >&AS_MESSAGE_LOG_FD (eval echo "\"\$as_me:$LINENO: output\"" >&AS_MESSAGE_LOG_FD) cat conftest.out >&AS_MESSAGE_LOG_FD if $GREP 'External.*some_variable' conftest.out > /dev/null; then lt_cv_nm_interface="MS dumpbin" fi rm -f conftest*]) ])# LT_PATH_NM # Old names: AU_ALIAS([AM_PROG_NM], [LT_PATH_NM]) AU_ALIAS([AC_PROG_NM], [LT_PATH_NM]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AM_PROG_NM], []) dnl AC_DEFUN([AC_PROG_NM], []) # _LT_CHECK_SHAREDLIB_FROM_LINKLIB # -------------------------------- # how to determine the name of the shared library # associated with a specific link library. # -- PORTME fill in with the dynamic library characteristics m4_defun([_LT_CHECK_SHAREDLIB_FROM_LINKLIB], [m4_require([_LT_DECL_EGREP]) m4_require([_LT_DECL_OBJDUMP]) m4_require([_LT_DECL_DLLTOOL]) AC_CACHE_CHECK([how to associate runtime and link libraries], lt_cv_sharedlib_from_linklib_cmd, [lt_cv_sharedlib_from_linklib_cmd='unknown' case $host_os in cygwin* | mingw* | pw32* | cegcc*) # two different shell functions defined in ltmain.sh; # decide which one to use based on capabilities of $DLLTOOL case `$DLLTOOL --help 2>&1` in *--identify-strict*) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib ;; *) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib_fallback ;; esac ;; *) # fallback: assume linklib IS sharedlib lt_cv_sharedlib_from_linklib_cmd=$ECHO ;; esac ]) sharedlib_from_linklib_cmd=$lt_cv_sharedlib_from_linklib_cmd test -z "$sharedlib_from_linklib_cmd" && sharedlib_from_linklib_cmd=$ECHO _LT_DECL([], [sharedlib_from_linklib_cmd], [1], [Command to associate shared and link libraries]) ])# _LT_CHECK_SHAREDLIB_FROM_LINKLIB # _LT_PATH_MANIFEST_TOOL # ---------------------- # locate the manifest tool m4_defun([_LT_PATH_MANIFEST_TOOL], [AC_CHECK_TOOL(MANIFEST_TOOL, mt, :) test -z "$MANIFEST_TOOL" && MANIFEST_TOOL=mt AC_CACHE_CHECK([if $MANIFEST_TOOL is a manifest tool], [lt_cv_path_mainfest_tool], [lt_cv_path_mainfest_tool=no echo "$as_me:$LINENO: $MANIFEST_TOOL '-?'" >&AS_MESSAGE_LOG_FD $MANIFEST_TOOL '-?' 2>conftest.err > conftest.out cat conftest.err >&AS_MESSAGE_LOG_FD if $GREP 'Manifest Tool' conftest.out > /dev/null; then lt_cv_path_mainfest_tool=yes fi rm -f conftest*]) if test yes != "$lt_cv_path_mainfest_tool"; then MANIFEST_TOOL=: fi _LT_DECL([], [MANIFEST_TOOL], [1], [Manifest tool])dnl ])# _LT_PATH_MANIFEST_TOOL # _LT_DLL_DEF_P([FILE]) # --------------------- # True iff FILE is a Windows DLL '.def' file. # Keep in sync with func_dll_def_p in the libtool script AC_DEFUN([_LT_DLL_DEF_P], [dnl test DEF = "`$SED -n dnl -e '\''s/^[[ ]]*//'\'' dnl Strip leading whitespace -e '\''/^\(;.*\)*$/d'\'' dnl Delete empty lines and comments -e '\''s/^\(EXPORTS\|LIBRARY\)\([[ ]].*\)*$/DEF/p'\'' dnl -e q dnl Only consider the first "real" line $1`" dnl ])# _LT_DLL_DEF_P # LT_LIB_M # -------- # check for math library AC_DEFUN([LT_LIB_M], [AC_REQUIRE([AC_CANONICAL_HOST])dnl LIBM= case $host in *-*-beos* | *-*-cegcc* | *-*-cygwin* | *-*-haiku* | *-*-pw32* | *-*-darwin*) # These system don't have libm, or don't need it ;; *-ncr-sysv4.3*) AC_CHECK_LIB(mw, _mwvalidcheckl, LIBM=-lmw) AC_CHECK_LIB(m, cos, LIBM="$LIBM -lm") ;; *) AC_CHECK_LIB(m, cos, LIBM=-lm) ;; esac AC_SUBST([LIBM]) ])# LT_LIB_M # Old name: AU_ALIAS([AC_CHECK_LIBM], [LT_LIB_M]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_CHECK_LIBM], []) # _LT_COMPILER_NO_RTTI([TAGNAME]) # ------------------------------- m4_defun([_LT_COMPILER_NO_RTTI], [m4_require([_LT_TAG_COMPILER])dnl _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)= if test yes = "$GCC"; then case $cc_basename in nvcc*) _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -Xcompiler -fno-builtin' ;; *) _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -fno-builtin' ;; esac _LT_COMPILER_OPTION([if $compiler supports -fno-rtti -fno-exceptions], lt_cv_prog_compiler_rtti_exceptions, [-fno-rtti -fno-exceptions], [], [_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)="$_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1) -fno-rtti -fno-exceptions"]) fi _LT_TAGDECL([no_builtin_flag], [lt_prog_compiler_no_builtin_flag], [1], [Compiler flag to turn off builtin functions]) ])# _LT_COMPILER_NO_RTTI # _LT_CMD_GLOBAL_SYMBOLS # ---------------------- m4_defun([_LT_CMD_GLOBAL_SYMBOLS], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_REQUIRE([AC_PROG_CC])dnl AC_REQUIRE([AC_PROG_AWK])dnl AC_REQUIRE([LT_PATH_NM])dnl AC_REQUIRE([LT_PATH_LD])dnl m4_require([_LT_DECL_SED])dnl m4_require([_LT_DECL_EGREP])dnl m4_require([_LT_TAG_COMPILER])dnl # Check for command to grab the raw symbol name followed by C symbol from nm. AC_MSG_CHECKING([command to parse $NM output from $compiler object]) AC_CACHE_VAL([lt_cv_sys_global_symbol_pipe], [ # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[[BCDEGRST]]' # Regexp to match symbols that can be accessed directly from C. sympat='\([[_A-Za-z]][[_A-Za-z0-9]]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[[BCDT]]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[[ABCDGISTW]]' ;; hpux*) if test ia64 = "$host_cpu"; then symcode='[[ABCDEGRST]]' fi ;; irix* | nonstopux*) symcode='[[BCDEGRST]]' ;; osf*) symcode='[[BCDEGQRST]]' ;; solaris*) symcode='[[BDRT]]' ;; sco3.2v5*) symcode='[[DT]]' ;; sysv4.2uw2*) symcode='[[DT]]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[[ABDT]]' ;; sysv4) symcode='[[DFNSTU]]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[[ABCDGIRSTW]]' ;; esac if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Gets list of data symbols to import. lt_cv_sys_global_symbol_to_import="sed -n -e 's/^I .* \(.*\)$/\1/p'" # Adjust the below global symbol transforms to fixup imported variables. lt_cdecl_hook=" -e 's/^I .* \(.*\)$/extern __declspec(dllimport) char \1;/p'" lt_c_name_hook=" -e 's/^I .* \(.*\)$/ {\"\1\", (void *) 0},/p'" lt_c_name_lib_hook="\ -e 's/^I .* \(lib.*\)$/ {\"\1\", (void *) 0},/p'\ -e 's/^I .* \(.*\)$/ {\"lib\1\", (void *) 0},/p'" else # Disable hooks by default. lt_cv_sys_global_symbol_to_import= lt_cdecl_hook= lt_c_name_hook= lt_c_name_lib_hook= fi # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n"\ $lt_cdecl_hook\ " -e 's/^T .* \(.*\)$/extern int \1();/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n"\ $lt_c_name_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/p'" # Transform an extracted symbol line into symbol name with lib prefix and # symbol address. lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n"\ $lt_c_name_lib_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(lib.*\)$/ {\"\1\", (void *) \&\1},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"lib\1\", (void *) \&\1},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function, # D for any global variable and I for any imported variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK ['"\ " {last_section=section; section=\$ 3};"\ " /^COFF SYMBOL TABLE/{for(i in hide) delete hide[i]};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " /^ *Symbol name *: /{split(\$ 0,sn,\":\"); si=substr(sn[2],2)};"\ " /^ *Type *: code/{print \"T\",si,substr(si,length(prfx))};"\ " /^ *Type *: data/{print \"I\",si,substr(si,length(prfx))};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=\"D\"}; \$ 0~/\(\).*\|/{f=\"T\"};"\ " {split(\$ 0,a,/\||\r/); split(a[2],s)};"\ " s[1]~/^[@?]/{print f,s[1],s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print f,t[1],substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx]" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[[ ]]\($symcode$symcode*\)[[ ]][[ ]]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi lt_cv_sys_global_symbol_pipe="$lt_cv_sys_global_symbol_pipe | sed '/ __gnu_lto/d'" # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if AC_TRY_EVAL(ac_compile); then # Now try to grab the symbols. nlist=conftest.nm if AC_TRY_EVAL(NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist) && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined _WIN32 || defined __CYGWIN__ || defined _WIN32_WCE /* DATA imports from DLLs on WIN32 can't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT@&t@_DLSYM_CONST #elif defined __osf__ /* This system does not cope well with relocations in const data. */ # define LT@&t@_DLSYM_CONST #else # define LT@&t@_DLSYM_CONST const #endif #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ LT@&t@_DLSYM_CONST struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[[]] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_globsym_save_LIBS=$LIBS lt_globsym_save_CFLAGS=$CFLAGS LIBS=conftstm.$ac_objext CFLAGS="$CFLAGS$_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)" if AC_TRY_EVAL(ac_link) && test -s conftest$ac_exeext; then pipe_works=yes fi LIBS=$lt_globsym_save_LIBS CFLAGS=$lt_globsym_save_CFLAGS else echo "cannot find nm_test_func in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot find nm_test_var in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&AS_MESSAGE_LOG_FD fi else echo "$progname: failed program was:" >&AS_MESSAGE_LOG_FD cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test yes = "$pipe_works"; then break else lt_cv_sys_global_symbol_pipe= fi done ]) if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then AC_MSG_RESULT(failed) else AC_MSG_RESULT(ok) fi # Response file support. if test "$lt_cv_nm_interface" = "MS dumpbin"; then nm_file_list_spec='@' elif $NM --help 2>/dev/null | grep '[[@]]FILE' >/dev/null; then nm_file_list_spec='@' fi _LT_DECL([global_symbol_pipe], [lt_cv_sys_global_symbol_pipe], [1], [Take the output of nm and produce a listing of raw symbols and C names]) _LT_DECL([global_symbol_to_cdecl], [lt_cv_sys_global_symbol_to_cdecl], [1], [Transform the output of nm in a proper C declaration]) _LT_DECL([global_symbol_to_import], [lt_cv_sys_global_symbol_to_import], [1], [Transform the output of nm into a list of symbols to manually relocate]) _LT_DECL([global_symbol_to_c_name_address], [lt_cv_sys_global_symbol_to_c_name_address], [1], [Transform the output of nm in a C name address pair]) _LT_DECL([global_symbol_to_c_name_address_lib_prefix], [lt_cv_sys_global_symbol_to_c_name_address_lib_prefix], [1], [Transform the output of nm in a C name address pair when lib prefix is needed]) _LT_DECL([nm_interface], [lt_cv_nm_interface], [1], [The name lister interface]) _LT_DECL([], [nm_file_list_spec], [1], [Specify filename containing input files for $NM]) ]) # _LT_CMD_GLOBAL_SYMBOLS # _LT_COMPILER_PIC([TAGNAME]) # --------------------------- m4_defun([_LT_COMPILER_PIC], [m4_require([_LT_TAG_COMPILER])dnl _LT_TAGVAR(lt_prog_compiler_wl, $1)= _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)= m4_if([$1], [CXX], [ # C++ specific cases for pic, static, wl, etc. if test yes = "$GXX"; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the '-m68020' flag to GCC prevents building anything better, # like '-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) case $host_os in os2*) _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-static' ;; esac ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; *djgpp*) # DJGPP does not support shared libraries at all _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac else case $host_os in aix[[4-9]]*) # All AIX code is PIC. if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; chorus*) case $cc_basename in cxch68*) # Green Hills C++ Compiler # _LT_TAGVAR(lt_prog_compiler_static, $1)="--no_auto_instantiation -u __main -u __premain -u _abort -r $COOL_DIR/lib/libOrb.a $MVME_DIR/lib/CC/libC.a $MVME_DIR/lib/classix/libcx.s.a" ;; esac ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; dgux*) case $cc_basename in ec++*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; ghcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; freebsd* | dragonfly*) # FreeBSD uses GNU C++ ;; hpux9* | hpux10* | hpux11*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-a ${wl}archive' if test ia64 != "$host_cpu"; then _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' fi ;; aCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-a ${wl}archive' case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac ;; *) ;; esac ;; interix*) # This is c89, which is MS Visual C++ (no shared libs) # Anyone wants to do a port? ;; irix5* | irix6* | nonstopux*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' # CC pic flag -KPIC is the default. ;; *) ;; esac ;; linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) case $cc_basename in KCC*) # KAI C++ Compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; ecpc* ) # old Intel C++ for x86_64, which still supported -KPIC. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; icpc* ) # Intel C++, used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; pgCC* | pgcpp*) # Portland Group C++ compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; cxx*) # Compaq C++ # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xlc* | xlC* | bgxl[[cC]]* | mpixl[[cC]]*) # IBM XL 8.0, 9.0 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C++ 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; esac ;; esac ;; lynxos*) ;; m88k*) ;; mvs*) case $cc_basename in cxx*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-W c,exportall' ;; *) ;; esac ;; netbsd*) ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; osf3* | osf4* | osf5*) case $cc_basename in KCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' ;; RCC*) # Rational C++ 2.4.1 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; cxx*) # Digital/Compaq C++ _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; *) ;; esac ;; psos*) ;; solaris*) case $cc_basename in CC* | sunCC*) # Sun C++ 4.2, 5.x and Centerline C++ _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; gcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' ;; *) ;; esac ;; sunos4*) case $cc_basename in CC*) # Sun C++ 4.x _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; lcc*) # Lucid _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; tandem*) case $cc_basename in NCC*) # NonStop-UX NCC 3.20 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; *) ;; esac ;; vxworks*) ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ], [ if test yes = "$GCC"; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the '-m68020' flag to GCC prevents building anything better, # like '-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) case $host_os in os2*) _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-static' ;; esac ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; msdosdjgpp*) # Just because we use GCC doesn't mean we suddenly get shared libraries # on systems that don't support them. _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no enable_shared=no ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac case $cc_basename in nvcc*) # Cuda Compiler Driver 2.2 _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Xlinker ' if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; then _LT_TAGVAR(lt_prog_compiler_pic, $1)="-Xcompiler $_LT_TAGVAR(lt_prog_compiler_pic, $1)" fi ;; esac else # PORTME Check for flag to pass linker flags through the system compiler. case $host_os in aix*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' case $cc_basename in nagfor*) # NAG Fortran compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,-Wl,,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) case $host_os in os2*) _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-static' ;; esac ;; hpux9* | hpux10* | hpux11*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but # not for PA HP-UX. case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac # Is there a better lt_prog_compiler_static that works with the bundled CC? _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-a ${wl}archive' ;; irix5* | irix6* | nonstopux*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC (with -KPIC) is the default. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) case $cc_basename in # old Intel for x86_64, which still supported -KPIC. ecc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # icc used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. icc* | ifort*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # Lahey Fortran 8.1. lf95*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='--shared' _LT_TAGVAR(lt_prog_compiler_static, $1)='--static' ;; nagfor*) # NAG Fortran compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,-Wl,,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; tcc*) # Fabrice Bellard et al's Tiny C Compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; pgcc* | pgf77* | pgf90* | pgf95* | pgfortran*) # Portland Group compilers (*not* the Pentium gcc compiler, # which looks to be a dead project) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; ccc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # All Alpha code is PIC. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xl* | bgxl* | bgf* | mpixl*) # IBM XL C 8.0/Fortran 10.1, 11.1 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ Ceres\ Fortran* | *Sun*Fortran*\ [[1-7]].* | *Sun*Fortran*\ 8.[[0-3]]*) # Sun Fortran 8.3 passes all unrecognized flags to the linker _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='' ;; *Sun\ F* | *Sun*Fortran*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; *Sun\ C*) # Sun C 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' ;; *Intel*\ [[CF]]*Compiler*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; *Portland\ Group*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; esac ;; newsos6) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; osf3* | osf4* | osf5*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # All OSF/1 code is PIC. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; rdos*) _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; solaris*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' case $cc_basename in f77* | f90* | f95* | sunf77* | sunf90* | sunf95*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ';; *) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,';; esac ;; sunos4*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; sysv4 | sysv4.2uw2* | sysv4.3*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)='-Kconform_pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; unicos*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; uts4*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ]) case $host_os in # For platforms that do not support PIC, -DPIC is meaningless: *djgpp*) _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)="$_LT_TAGVAR(lt_prog_compiler_pic, $1)@&t@m4_if([$1],[],[ -DPIC],[m4_if([$1],[CXX],[ -DPIC],[])])" ;; esac AC_CACHE_CHECK([for $compiler option to produce PIC], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_prog_compiler_pic, $1)]) _LT_TAGVAR(lt_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_cv_prog_compiler_pic, $1) # # Check to make sure the PIC flag actually works. # if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; 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AC_CACHE_CHECK([whether the $host_os linker accepts -exported_symbol], [lt_cv_irix_exported_symbol], [save_LDFLAGS=$LDFLAGS LDFLAGS="$LDFLAGS -shared $wl-exported_symbol ${wl}foo $wl-update_registry $wl/dev/null" AC_LINK_IFELSE( [AC_LANG_SOURCE( [AC_LANG_CASE([C], [[int foo (void) { return 0; }]], [C++], [[int foo (void) { return 0; }]], [Fortran 77], [[ subroutine foo end]], [Fortran], [[ subroutine foo end]])])], [lt_cv_irix_exported_symbol=yes], [lt_cv_irix_exported_symbol=no]) LDFLAGS=$save_LDFLAGS]) if test yes = "$lt_cv_irix_exported_symbol"; then _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations $wl-exports_file $wl$export_symbols -o $lib' fi else _LT_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -exports_file $export_symbols -o $lib' fi _LT_TAGVAR(archive_cmds_need_lc, $1)='no' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' _LT_TAGVAR(hardcode_libdir_separator, $1)=: _LT_TAGVAR(inherit_rpath, $1)=yes _LT_TAGVAR(link_all_deplibs, $1)=yes ;; linux*) case $cc_basename in tcc*) # Fabrice Bellard et al's Tiny C Compiler _LT_TAGVAR(ld_shlibs, $1)=yes _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' ;; esac ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then _LT_TAGVAR(archive_cmds, $1)='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else _LT_TAGVAR(archive_cmds, $1)='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir' _LT_TAGVAR(hardcode_direct, $1)=yes _LT_TAGVAR(hardcode_shlibpath_var, $1)=no ;; newsos6) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_direct, $1)=yes _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' _LT_TAGVAR(hardcode_libdir_separator, $1)=: _LT_TAGVAR(hardcode_shlibpath_var, $1)=no ;; *nto* | *qnx*) ;; openbsd* | bitrig*) if test -f /usr/libexec/ld.so; then _LT_TAGVAR(hardcode_direct, $1)=yes _LT_TAGVAR(hardcode_shlibpath_var, $1)=no _LT_TAGVAR(hardcode_direct_absolute, $1)=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags $wl-retain-symbols-file,$export_symbols' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl-E' else _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' fi else _LT_TAGVAR(ld_shlibs, $1)=no fi ;; os2*) _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' _LT_TAGVAR(hardcode_minus_L, $1)=yes _LT_TAGVAR(allow_undefined_flag, $1)=unsupported shrext_cmds=.dll _LT_TAGVAR(archive_cmds, $1)='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ emxexp $libobjs | $SED /"_DLL_InitTerm"/d >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' _LT_TAGVAR(archive_expsym_cmds, $1)='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ prefix_cmds="$SED"~ if test EXPORTS = "`$SED 1q $export_symbols`"; then prefix_cmds="$prefix_cmds -e 1d"; fi~ prefix_cmds="$prefix_cmds -e \"s/^\(.*\)$/_\1/g\""~ cat $export_symbols | $prefix_cmds >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' _LT_TAGVAR(old_archive_From_new_cmds, $1)='emximp -o $output_objdir/${libname}_dll.a $output_objdir/$libname.def' _LT_TAGVAR(enable_shared_with_static_runtimes, $1)=yes ;; osf3*) if test yes = "$GCC"; then _LT_TAGVAR(allow_undefined_flag, $1)=' $wl-expect_unresolved $wl\*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' else _LT_TAGVAR(allow_undefined_flag, $1)=' -expect_unresolved \*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' fi _LT_TAGVAR(archive_cmds_need_lc, $1)='no' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' _LT_TAGVAR(hardcode_libdir_separator, $1)=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test yes = "$GCC"; then _LT_TAGVAR(allow_undefined_flag, $1)=' $wl-expect_unresolved $wl\*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared$allow_undefined_flag $pic_flag $libobjs $deplibs $compiler_flags $wl-msym $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' else _LT_TAGVAR(allow_undefined_flag, $1)=' -expect_unresolved \*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared$allow_undefined_flag $wl-input $wl$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir' fi _LT_TAGVAR(archive_cmds_need_lc, $1)='no' _LT_TAGVAR(hardcode_libdir_separator, $1)=: ;; solaris*) _LT_TAGVAR(no_undefined_flag, $1)=' -z defs' if test yes = "$GCC"; then wlarc='$wl' _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $wl-z ${wl}text $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag $wl-z ${wl}text $wl-M $wl$lib.exp $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' _LT_TAGVAR(archive_cmds, $1)='$LD -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='$wl' _LT_TAGVAR(archive_cmds, $1)='$CC -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no case $host_os in solaris2.[[0-5]] | solaris2.[[0-5]].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands '-z linker_flag'. GCC discards it without '$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test yes = "$GCC"; then _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl-z ${wl}allextract$convenience $wl-z ${wl}defaultextract' else _LT_TAGVAR(whole_archive_flag_spec, $1)='-z allextract$convenience -z defaultextract' fi ;; esac _LT_TAGVAR(link_all_deplibs, $1)=yes ;; sunos4*) if test sequent = "$host_vendor"; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. _LT_TAGVAR(archive_cmds, $1)='$CC -G $wl-h $soname -o $lib $libobjs $deplibs $compiler_flags' else _LT_TAGVAR(archive_cmds, $1)='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' _LT_TAGVAR(hardcode_direct, $1)=yes _LT_TAGVAR(hardcode_minus_L, $1)=yes _LT_TAGVAR(hardcode_shlibpath_var, $1)=no ;; sysv4) case $host_vendor in sni) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_direct, $1)=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. _LT_TAGVAR(archive_cmds, $1)='$LD -G -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(reload_cmds, $1)='$CC -r -o $output$reload_objs' _LT_TAGVAR(hardcode_direct, $1)=no ;; motorola) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_direct, $1)=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no ;; sysv4.3*) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no _LT_TAGVAR(export_dynamic_flag_spec, $1)='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes _LT_TAGVAR(ld_shlibs, $1)=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[[01]].[[10]]* | unixware7* | sco3.2v5.0.[[024]]*) _LT_TAGVAR(no_undefined_flag, $1)='$wl-z,text' _LT_TAGVAR(archive_cmds_need_lc, $1)=no _LT_TAGVAR(hardcode_shlibpath_var, $1)=no runpath_var='LD_RUN_PATH' if test yes = "$GCC"; then _LT_TAGVAR(archive_cmds, $1)='$CC -shared $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $wl-Bexport:$export_symbols $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else _LT_TAGVAR(archive_cmds, $1)='$CC -G $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -G $wl-Bexport:$export_symbols $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We CANNOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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These variables are subsequently used by _LT_CONFIG to write # the compiler configuration to 'libtool'. m4_defun([_LT_LANG_CXX_CONFIG], [m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_DECL_EGREP])dnl m4_require([_LT_PATH_MANIFEST_TOOL])dnl if test -n "$CXX" && ( test no != "$CXX" && ( (test g++ = "$CXX" && `g++ -v >/dev/null 2>&1` ) || (test g++ != "$CXX"))); then AC_PROG_CXXCPP else _lt_caught_CXX_error=yes fi AC_LANG_PUSH(C++) _LT_TAGVAR(archive_cmds_need_lc, $1)=no _LT_TAGVAR(allow_undefined_flag, $1)= _LT_TAGVAR(always_export_symbols, $1)=no _LT_TAGVAR(archive_expsym_cmds, $1)= _LT_TAGVAR(compiler_needs_object, $1)=no _LT_TAGVAR(export_dynamic_flag_spec, $1)= _LT_TAGVAR(hardcode_direct, $1)=no _LT_TAGVAR(hardcode_direct_absolute, $1)=no _LT_TAGVAR(hardcode_libdir_flag_spec, $1)= _LT_TAGVAR(hardcode_libdir_separator, $1)= _LT_TAGVAR(hardcode_minus_L, $1)=no _LT_TAGVAR(hardcode_shlibpath_var, $1)=unsupported _LT_TAGVAR(hardcode_automatic, $1)=no _LT_TAGVAR(inherit_rpath, $1)=no _LT_TAGVAR(module_cmds, $1)= _LT_TAGVAR(module_expsym_cmds, $1)= _LT_TAGVAR(link_all_deplibs, $1)=unknown _LT_TAGVAR(old_archive_cmds, $1)=$old_archive_cmds _LT_TAGVAR(reload_flag, $1)=$reload_flag _LT_TAGVAR(reload_cmds, $1)=$reload_cmds _LT_TAGVAR(no_undefined_flag, $1)= _LT_TAGVAR(whole_archive_flag_spec, $1)= _LT_TAGVAR(enable_shared_with_static_runtimes, $1)=no # Source file extension for C++ test sources. ac_ext=cpp # Object file extension for compiled C++ test sources. objext=o _LT_TAGVAR(objext, $1)=$objext # No sense in running all these tests if we already determined that # the CXX compiler isn't working. 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(MM) wlarc='$wl' # ancient GNU ld didn't support --whole-archive et. al. if eval "`$CC -print-prog-name=ld` --help 2>&1" | $GREP 'no-whole-archive' > /dev/null; then _LT_TAGVAR(whole_archive_flag_spec, $1)=$wlarc'--whole-archive$convenience '$wlarc'--no-whole-archive' else _LT_TAGVAR(whole_archive_flag_spec, $1)= fi else with_gnu_ld=no wlarc= # A generic and very simple default shared library creation # command for GNU C++ for the case where it uses the native # linker, instead of GNU ld. 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If -brtl is somewhere in LDFLAGS, we # have runtime linking enabled, and use it for executables. # For shared libraries, we enable/disable runtime linking # depending on the kind of the shared library created - # when "with_aix_soname,aix_use_runtimelinking" is: # "aix,no" lib.a(lib.so.V) shared, rtl:no, for executables # "aix,yes" lib.so shared, rtl:yes, for executables # lib.a static archive # "both,no" lib.so.V(shr.o) shared, rtl:yes # lib.a(lib.so.V) shared, rtl:no, for executables # "both,yes" lib.so.V(shr.o) shared, rtl:yes, for executables # lib.a(lib.so.V) shared, rtl:no # "svr4,*" lib.so.V(shr.o) shared, rtl:yes, for executables # lib.a static archive case $host_os in aix4.[[23]]|aix4.[[23]].*|aix[[5-9]]*) for ld_flag in $LDFLAGS; do case $ld_flag in *-brtl*) aix_use_runtimelinking=yes break ;; esac done if test svr4,no = "$with_aix_soname,$aix_use_runtimelinking"; then # With aix-soname=svr4, we create the lib.so.V shared archives only, # so we don't have lib.a shared libs to link our executables. # We have to force runtime linking in this case. aix_use_runtimelinking=yes LDFLAGS="$LDFLAGS -Wl,-brtl" fi ;; esac exp_sym_flag='-bexport' no_entry_flag='-bnoentry' fi # When large executables or shared objects are built, AIX ld can # have problems creating the table of contents. 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(KAI) C++ Compiler # KCC will only create a shared library if the output file # ends with ".so" (or ".sl" for HP-UX), so rename the library # to its proper name (with version) after linking. _LT_TAGVAR(archive_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\$tempext\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\$tempext\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib $wl-retain-symbols-file,$export_symbols; mv \$templib $lib' # Commands to make compiler produce verbose output that lists # what "hidden" libraries, object files and flags are used when # linking a shared library. # # There doesn't appear to be a way to prevent this compiler from # explicitly linking system object files so we need to strip them # from the output so that they don't get included in the library # dependencies. output_verbose_link_cmd='templist=`$CC $CFLAGS -v conftest.$objext -o libconftest$shared_ext 2>&1 | $GREP "ld"`; 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*) # Version 8.0 or newer tmp_idyn= case $host_cpu in ia64*) tmp_idyn=' -i_dynamic';; esac _LT_TAGVAR(archive_cmds, $1)='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; esac _LT_TAGVAR(archive_cmds_need_lc, $1)=no _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic' _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive$convenience $wl--no-whole-archive' ;; pgCC* | pgcpp*) # Portland Group C++ compiler case `$CC -V` in *pgCC\ [[1-5]].* | *pgcpp\ [[1-5]].*) _LT_TAGVAR(prelink_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $objs $libobjs $compile_deplibs~ compile_command="$compile_command `find $tpldir -name \*.o | sort | $NL2SP`"' _LT_TAGVAR(old_archive_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $oldobjs$old_deplibs~ $AR $AR_FLAGS $oldlib$oldobjs$old_deplibs `find $tpldir -name \*.o | sort | $NL2SP`~ $RANLIB $oldlib' _LT_TAGVAR(archive_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $predep_objects $libobjs $deplibs $convenience $postdep_objects~ $CC -shared $pic_flag $predep_objects $libobjs $deplibs `find $tpldir -name \*.o | sort | $NL2SP` $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $predep_objects $libobjs $deplibs $convenience $postdep_objects~ $CC -shared $pic_flag $predep_objects $libobjs $deplibs `find $tpldir -name \*.o | sort | $NL2SP` $postdep_objects $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; *) # Version 6 and above use weak symbols _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; esac _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl--rpath $wl$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic' _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive' ;; cxx*) # Compaq C++ _LT_TAGVAR(archive_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib $wl-retain-symbols-file $wl$export_symbols' runpath_var=LD_RUN_PATH _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir' _LT_TAGVAR(hardcode_libdir_separator, $1)=: # Commands to make compiler produce verbose output that lists # what "hidden" libraries, object files and flags are used when # linking a shared library. # # There doesn't appear to be a way to prevent this compiler from # explicitly linking system object files so we need to strip them # from the output so that they don't get included in the library # dependencies. output_verbose_link_cmd='templist=`$CC -shared $CFLAGS -v conftest.$objext 2>&1 | $GREP "ld"`; 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Elements References ! -------- ---------- ! H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) ! Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, ! J. Am. Chem. Soc. 104, 2797 (1983). ! K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). ! Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). ! Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). ! Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). ! Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. ! E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995) ! **** H 0 S 2 1.00 5.4471780 0.1562850 0.8245470 0.9046910 S 1 1.00 0.1831920 1.0000000 **** He 0 S 2 1.00 13.6267000 0.1752300 1.9993500 0.8934830 S 1 1.00 0.3829930 1.0000000 **** Li 0 S 3 1.00 36.8382000 0.0696686 5.4817200 0.3813460 1.1132700 0.6817020 SP 2 1.00 0.5402050 -0.2631270 0.1615460 0.1022550 1.1433900 0.9156630 SP 1 1.00 0.0285650 1.0000000 1.0000000 **** Be 0 S 3 1.00 71.8876000 0.0644263 10.7289000 0.3660960 2.2220500 0.6959340 SP 2 1.00 1.2954800 -0.4210640 0.2051320 0.2688810 1.2240700 0.8825280 SP 1 1.00 0.0773500 1.0000000 1.0000000 **** B 0 S 3 1.00 116.4340000 0.0629605 17.4314000 0.3633040 3.6801600 0.6972550 SP 2 1.00 2.2818700 -0.3686620 0.2311520 0.4652480 1.1994400 0.8667640 SP 1 1.00 0.1243280 1.0000000 1.0000000 **** C 0 S 3 1.00 172.2560000 0.0617669 25.9109000 0.3587940 5.5333500 0.7007130 SP 2 1.00 3.6649800 -0.3958970 0.2364600 0.7705450 1.2158400 0.8606190 SP 1 1.00 0.1958570 1.0000000 1.0000000 **** N 0 S 3 1.00 242.7660000 0.0598657 36.4851000 0.3529550 7.8144900 0.7065130 SP 2 1.00 5.4252200 -0.4133010 0.2379720 1.1491500 1.2244200 0.8589530 SP 1 1.00 0.2832050 1.0000000 1.0000000 **** O 0 S 3 1.00 322.0370000 0.0592394 48.4308000 0.3515000 10.4206000 0.7076580 SP 2 1.00 7.4029400 -0.4044530 0.2445860 1.5762000 1.2215600 0.8539550 SP 1 1.00 0.3736840 1.0000000 1.0000000 **** F 0 S 3 1.00 413.8010000 0.0585483 62.2446000 0.3493080 13.4340000 0.7096320 SP 2 1.00 9.7775900 -0.4073270 0.2466800 2.0861700 1.2231400 0.8523210 SP 1 1.00 0.4823830 1.0000000 1.0000000 **** Ne 0 S 3 1.00 515.7240000 0.0581430 77.6538000 0.3479510 16.8136000 0.7107140 SP 2 1.00 12.4830000 -0.4099220 0.2474600 2.6645100 1.2243100 0.8517430 SP 1 1.00 0.6062500 1.0000000 1.0000000 **** Na 0 S 3 1.00 547.6130000 0.0674911 82.0678000 0.3935050 17.6917000 0.6656050 SP 3 1.00 17.5407000 -0.1119370 0.1282330 3.7939800 0.2546540 0.4715330 0.9064410 0.8444170 0.6042730 SP 2 1.00 0.5018240 -0.2196600 0.0090665 0.0609458 1.0891200 0.9972020 SP 1 1.00 0.0244349 1.0000000 1.0000000 **** Mg 0 S 3 1.00 652.8410000 0.0675982 98.3805000 0.3917780 21.2996000 0.6666610 SP 3 1.00 23.3727000 -0.1102460 0.1210140 5.1995300 0.1841190 0.4628100 1.3150800 0.8963990 0.6069070 SP 2 1.00 0.6113490 -0.3611010 0.0242633 0.1418410 1.2150500 0.9866730 SP 1 1.00 0.0464011 1.0000000 1.0000000 **** Al 0 S 3 1.00 775.7370000 0.0668347 116.9520000 0.3890610 25.3326000 0.6694680 SP 3 1.00 29.4796000 -0.1079020 0.1175740 6.6331400 0.1462450 0.4611740 1.7267500 0.9237300 0.6055350 SP 2 1.00 0.9461600 -0.3203270 0.0519383 0.2025060 1.1841200 0.9726600 SP 1 1.00 0.0639088 1.0000000 1.0000000 **** Si 0 S 3 1.00 910.6550000 0.0660823 137.3360000 0.3862290 29.7601000 0.6723800 SP 3 1.00 36.6716000 -0.1045110 0.1133550 8.3172900 0.1074100 0.4575780 2.2164500 0.9514460 0.6074270 SP 2 1.00 1.0791300 -0.3761080 0.0671030 0.3024220 1.2516500 0.9568830 SP 1 1.00 0.0933392 1.0000000 1.0000000 **** P 0 S 3 1.00 1054.9000000 0.0655410 159.1950000 0.3840360 34.5304000 0.6745410 SP 3 1.00 44.2866000 -0.1021300 0.1108510 10.1019000 0.0815920 0.4564950 2.7399700 0.9697880 0.6069360 SP 2 1.00 1.2186500 -0.3714950 0.0915820 0.3955460 1.2709900 0.9349240 SP 1 1.00 0.1228110 1.0000000 1.0000000 **** S 0 S 3 1.00 1210.6200000 0.0650070 182.7470000 0.3820400 39.6673000 0.6765450 SP 3 1.00 52.2236000 -0.1003100 0.1096460 11.9629000 0.0650880 0.4576490 3.2891100 0.9814550 0.6042610 SP 2 1.00 1.2238400 -0.2860890 0.1647770 0.4573030 1.2280600 0.8708550 SP 1 1.00 0.1422690 1.0000000 1.0000000 **** Cl 0 S 3 1.00 1376.4000000 0.0645827 207.8570000 0.3803630 45.1554000 0.6781900 SP 3 1.00 60.8014000 -0.0987639 0.1085980 13.9765000 0.0511338 0.4586820 3.8871000 0.9913370 0.6019620 SP 2 1.00 1.3529900 -0.2224010 0.2192160 0.5269550 1.1825200 0.8223210 SP 1 1.00 0.1667140 1.0000000 1.0000000 **** Ar 0 S 3 1.00 1553.7100000 0.0641707 234.6780000 0.3787970 51.0121000 0.6797520 SP 3 1.00 70.0453000 -0.0974661 0.1076190 16.1473000 0.0390569 0.4595760 4.5349200 0.9999160 0.6000410 SP 2 1.00 1.5420900 -0.1768660 0.2556870 0.6072670 1.1469000 0.7898420 SP 1 1.00 0.1953730 1.0000000 1.0000000 **** K 0 S 3 1.00 1721.1755000 0.0648747 260.0163300 0.3808593 56.6245540 0.6773681 SP 3 1.00 71.5572000 -0.1093429 0.1339654 15.4389400 0.1130640 0.5302673 4.4745510 0.9462575 0.5117992 SP 3 1.00 4.1212750 -0.2699730 0.01994922 1.1886210 0.3646323 0.43402130 0.3756740 0.8107533 0.64532260 SP 2 1.00 0.2445770 -0.2688250 0.0003081035 0.0389720 1.1289830 0.9998787 SP 1 1.00 0.0160630 1.0000000 1.0000000 **** Ca 0 S 3 1.00 1915.4348000 0.0646240 289.5332400 0.3798380 63.1063520 0.6783290 SP 3 1.00 80.3974400 -0.1093030 0.1354330 17.3307500 0.1089000 0.5372220 5.0836240 0.9492770 0.5018040 SP 3 1.00 4.7822290 -0.2816070 0.0190090 1.4625580 0.3410510 0.4360380 0.4792230 0.8381040 0.6386710 SP 2 1.00 0.4396820 -0.2697050 0.0003080 0.0591300 1.1132930 0.9998960 SP 1 1.00 0.0238970 1.0000000 1.0000000 **** Sc 0 S 3 1.00 2119.8870000 0.0644210 320.4299000 0.3791600 69.8989300 0.6789630 SP 3 1.00 89.7645000 -0.1093840 0.1363280 19.3851000 0.1050700 0.5418600 5.7314230 0.9522050 0.4950550 SP 3 1.00 5.4919380 -0.2852110 0.0176140 1.7437420 0.3241550 0.4336450 0.5662270 0.8565920 0.6425510 SP 2 1.00 0.5168020 -0.2626780 0.0003270 0.0672140 1.1080790 0.9998930 SP 1 1.00 0.0259850 1.0000000 1.0000000 D 2 1.00 5.7222150 0.2652360 1.3608490 0.8558610 D 1 1.00 0.3226520 1.0000000 **** Ti 0 S 3 1.00 2335.0200000 0.0642170 353.0441000 0.3784120 77.0584500 0.6796810 SP 3 1.00 99.5738700 -0.1094720 0.1372970 21.5467100 0.1019430 0.5458750 6.4139650 0.9546220 0.4890680 SP 3 1.00 6.2382790 -0.2861370 0.0192370 1.9961080 0.3218280 0.4404420 0.6464900 0.8595510 0.6356200 SP 2 1.00 0.5732850 -0.2424500 0.0002920 0.0731190 1.1000750 0.9999070 SP 1 1.00 0.0265380 1.0000000 1.0000000 D 2 1.00 7.0836660 0.2629210 1.7096340 0.8557720 D 1 1.00 0.4141230 1.0000000 **** V 0 S 3 1.00 2563.8770000 0.0639480 387.5340000 0.3775940 84.5982300 0.6805420 SP 3 1.00 109.7938000 -0.1098360 0.1384210 23.7692100 0.1007070 0.5504890 7.1229610 0.9556330 0.4824170 SP 3 1.00 6.9812040 -0.2884590 0.0218210 2.2198390 0.3364360 0.4567620 0.7198030 0.8481900 0.6186750 SP 2 1.00 0.6312620 -0.2364900 0.0001900 0.0800620 1.0977210 0.9999400 SP 1 1.00 0.0288650 1.0000000 1.0000000 D 2 1.00 8.3429170 0.2640620 2.0329440 0.8539660 D 1 1.00 0.4957120 1.0000000 **** Cr 0 S 3 1.00 2798.2940000 0.0638240 423.1370000 0.3770840 92.4388600 0.6809890 SP 3 1.00 120.2806000 -0.1177790 0.1398780 26.0372700 0.1014310 0.5559830 7.8441720 0.9571980 0.4748180 SP 3 1.00 7.7932760 -0.2888570 0.0221850 2.4971960 0.3351150 0.4616250 0.8051420 0.8502480 0.6145390 SP 2 1.00 0.7039210 -0.2322510 0.0001800 0.0861620 1.0936710 0.9999450 SP 1 1.00 0.0321990 1.0000000 1.0000000 D 2 1.00 9.6253390 0.2655960 2.3622640 0.8521560 D 1 1.00 0.5770940 1.0000000 **** Mn 0 S 3 1.00 3041.6860000 0.0637450 460.0901000 0.3767490 100.5958000 0.6812470 SP 3 1.00 131.7673000 -0.1102960 0.1404540 28.5691500 0.0981900 0.5578020 8.6605010 0.9576590 0.4715010 SP 3 1.00 8.5690810 -0.2917140 0.0242240 2.7681780 0.3439630 0.4686600 0.8872880 0.8451980 0.6074210 SP 2 1.00 0.7674430 -0.2300040 0.0003080 0.0920250 1.0914500 0.9999070 SP 1 1.00 0.0332650 1.0000000 1.0000000 D 2 1.00 11.0688400 0.2652720 2.7307070 0.8517950 D 1 1.00 0.6685090 1.0000000 **** Fe 0 S 3 1.00 3299.1840000 0.0635860 499.0886000 0.3762020 109.1614000 0.6817850 SP 3 1.00 143.4652000 -0.1105520 0.1411010 31.1685800 0.0968470 0.5603870 9.4836120 0.9587970 0.4676440 SP 3 1.00 9.4645650 -0.2920560 0.0237620 3.1003730 0.3375240 0.4689110 0.9864930 0.8519420 0.6083110 SP 2 1.00 0.8534120 -0.2279440 -0.0004260 0.0988120 1.0882870 1.0001240 SP 1 1.00 0.0364420 1.0000000 1.0000000 D 2 1.00 12.3544900 0.2686110 3.0556050 0.8492720 D 1 1.00 0.7385910 1.0000000 **** Co 0 S 3 1.00 3564.7620000 0.0634870 539.3908000 0.3758180 118.0449000 0.6821220 SP 3 1.00 155.4382000 -0.1109870 0.1420640 33.8156100 0.0967670 0.5634440 10.3332300 0.9589920 0.4630240 SP 3 1.00 10.3815200 -0.2922620 0.0263130 3.3827140 0.3432510 0.4769170 1.0769540 0.8469630 0.5991540 SP 2 1.00 0.9090150 -0.2174600 0.0002280 0.1050410 1.0849980 0.9999340 SP 1 1.00 0.0372570 1.0000000 1.0000000 D 2 1.00 13.7407000 0.2709550 3.4089830 0.8473420 D 1 1.00 0.8186410 1.0000000 **** Ni 0 S 3 1.00 3848.0050000 0.0632660 582.0307000 0.3751710 127.3674000 0.6828240 SP 3 1.00 168.2896000 -0.1111150 0.1424900 36.6563300 0.0953240 0.5655470 11.2321200 0.9601610 0.4599930 SP 3 1.00 11.3587700 -0.2920600 0.0261380 3.7388460 0.3375410 0.4765980 1.1824630 0.8525330 0.6003800 SP 2 1.00 0.9889040 -0.2136870 0.0002940 0.1110250 1.0819330 0.9999170 SP 1 1.00 0.0392580 1.0000000 1.0000000 D 2 1.00 15.2206900 0.2726060 3.7860200 0.8459280 D 1 1.00 0.9045570 1.0000000 **** Cu 0 S 3 1.00 4134.3020000 0.0631880 625.4912000 0.3748450 136.9556000 0.6831000 SP 3 1.00 181.4960000 -0.1113200 0.1430840 39.5743100 0.0944870 0.5677560 12.1624600 0.9608790 0.4567140 SP 3 1.00 12.3511100 -0.2922230 0.0277270 4.0496510 0.3429910 0.4835240 1.2792250 0.8479460 0.5929780 SP 2 1.00 1.0498040 -0.2065080 0.0001390 0.1169330 1.0792730 0.9999610 SP 1 1.00 0.0007510 1.0000000 1.0000000 D 2 1.00 16.7593800 0.2741120 4.1789770 0.8446250 D 1 1.00 0.9943270 1.0000000 **** Zn 0 S 3 1.00 4432.2880000 0.0630930 670.6601000 0.3745040 146.9024000 0.6834160 SP 3 1.00 195.0042000 -0.1116280 0.1438060 42.5688900 0.0943360 0.5700020 13.1214300 0.9611000 0.4533120 SP 3 1.00 13.4023100 -0.2917810 0.0287050 4.3999060 0.3426140 0.4862520 1.3851480 0.8482840 0.5902350 SP 2 1.00 1.1215580 -0.2023710 0.0003440 0.1229440 1.0770350 0.9999050 SP 1 1.00 0.0421930 1.0000000 1.0000000 D 2 1.00 18.3682000 0.2753860 4.5913040 0.8434770 D 1 1.00 1.0902030 1.0000000 **** Ga 0 S 3 1.00 4751.8979000 0.0628400 718.9205400 0.3736110 157.4459200 0.6843630 SP 3 1.00 209.5834000 -0.1115160 0.1442660 45.6917100 0.0926960 0.5731780 14.1329700 0.9622870 0.4490860 SP 3 1.00 14.5995400 0.2910290 0.0265620 4.8608420 -0.3231880 0.4833140 1.5491110 -0.8643910 0.5924300 SP 2 1.00 1.2679430 -0.2851310 0.0301830 0.1883990 1.1280220 0.9884660 SP 1 1.00 0.0572370 1.0000000 1.0000000 D 3 1.00 21.2925300 0.1619900 5.3931660 0.5116740 1.3338830 0.5898730 **** Ge 0 S 3 1.00 5073.7499000 0.0627250 767.7241700 0.3731670 168.1888100 0.6847870 SP 3 1.00 224.4360000 -0.1115150 0.1446400 48.9554300 0.0912000 0.5753800 15.1837000 0.9634490 0.4459950 SP 3 1.00 15.9125700 -0.2895650 0.0229730 5.4414370 0.2938830 0.4732450 1.7426030 0.8891990 0.6032780 SP 2 1.00 1.4665380 -0.3967340 0.0278930 0.2630930 1.1906700 0.9874900 SP 1 1.00 0.0848210 1.0000000 1.0000000 D 3 1.00 24.3214210 0.1577990 6.2238140 0.5114920 1.5887370 0.5857700 **** As 0 S 3 1.00 5407.6138000 0.0626010 818.1743600 0.3727790 179.2656900 0.6851840 SP 3 1.00 237.7783000 -0.1128380 0.1496800 54.2566200 0.0872270 0.5623220 16.3280300 0.9681880 0.4593230 SP 3 1.00 17.1018500 -0.2914540 0.0256860 5.8051440 0.2969620 0.4833970 1.9020840 0.8865790 0.5887850 SP 2 1.00 1.6754040 -0.5057610 0.0252820 0.3416560 1.2517640 0.9874330 SP 1 1.00 0.1136300 1.0000000 1.0000000 D 3 1.00 27.4372090 0.1544950 7.0840440 0.5114320 1.8558230 0.5821940 **** Se 0 S 3 1.00 5751.3215000 0.0624930 870.2572100 0.3723680 190.7294900 0.6855800 SP 3 1.00 255.0164000 -0.1119080 0.1461490 55.5765400 0.0909990 0.5813710 17.3566100 0.9636680 0.4374600 SP 3 1.00 18.4456800 -0.2917930 0.0244210 6.3287590 0.2846210 0.4833650 2.0967580 0.8973050 0.5879040 SP 2 1.00 1.8726330 -0.5677640 0.0282550 0.4174740 1.2941270 0.9849060 SP 1 1.00 0.1370910 1.0000000 1.0000000 D 3 1.00 30.6274640 0.1519860 7.9712760 0.5116400 2.1348100 0.5786940 **** Br 0 S 3 1.00 6103.2899000 0.0624180 923.6974300 0.3720410 202.5203100 0.6858730 SP 3 1.00 270.6015000 -0.1121490 0.1477510 58.2535700 0.0931450 0.6010560 18.4693300 0.9616790 0.4128700 SP 3 1.00 19.7614200 -0.2938700 0.0250070 6.8217520 0.2802660 0.4866100 2.2916290 0.9020360 0.5824230 SP 2 1.00 2.1312060 -0.6518030 0.0287080 0.4993540 1.3360120 0.9840700 SP 1 1.00 0.1647640 1.0000000 1.0000000 D 3 1.00 33.9650970 0.1496670 8.9008310 0.5117480 2.4284360 0.5759150 **** Kr 0 S 3 1.00 6446.6307000 0.0625400 976.8757000 0.3721070 214.4795500 0.6856110 SP 3 1.00 287.6446000 -0.1120610 0.1475280 62.6200900 0.0901390 0.5868920 19.6917400 0.9643300 0.4295070 SP 3 1.00 21.1232100 -0.2958170 0.0260700 7.3032860 0.2792170 0.4922500 2.4888500 0.9037300 0.5742740 SP 2 1.00 2.3613740 -0.7202450 0.0287750 0.5860160 1.3768460 0.9833390 SP 1 1.00 0.1944470 1.0000000 1.0000000 D 3 1.00 37.3681030 0.1479470 9.8543130 0.5121720 2.7327950 0.5729500 **** Rb 0 S 3 1.00 6816.7225000 0.0624960 1033.0007000 0.3719500 226.9086100 0.6857290 SP 3 1.00 304.1283000 -0.1123300 0.1484410 66.2605800 0.0907510 0.5891250 20.9194500 0.9639410 0.4258250 SP 3 1.00 22.4653300 -0.3004850 0.0244540 7.8774680 0.2783570 0.4944540 2.7052710 0.9076100 0.5718570 SP 3 1.00 2.6921160 -0.3311620 0.0119010 0.7230560 0.5096990 0.4951730 0.2598380 0.6982460 0.5737240 SP 2 1.00 0.1897140 -0.2711930 0.0003080 0.0339970 1.1415500 0.9998650 SP 1 1.00 0.0147120 1.0000000 1.0000000 D 3 1.00 40.8660310 0.1466040 10.8408850 0.5127250 3.0508340 0.5699800 **** Sr 0 S 3 1.00 7215.4735000 0.0622820 1092.8519000 0.3713100 239.9818200 0.6864440 SP 3 1.00 322.1246000 -0.1122350 0.1488370 70.0904600 0.0895440 0.5919470 22.1764100 0.9648130 0.4221710 SP 3 1.00 23.9276300 -0.3024720 0.0248370 8.4751140 0.2700840 0.4934780 2.9429340 0.9159200 0.5709830 SP 3 1.00 2.9409660 -0.3519850 0.0097230 0.8523560 0.4972550 0.4983220 0.3215370 0.7238600 0.5650560 SP 2 1.00 0.3480420 -0.2851470 0.0003080 0.0481770 1.1209390 0.9998930 SP 1 1.00 0.0218030 1.0000000 1.0000000 D 3 1.00 44.5661150 0.1451270 11.8814890 0.5130680 3.3875580 0.5676640 **** Y 0 S 3 1.00 7646.4210000 0.0618910 1156.8630000 0.3702070 253.7152000 0.6877560 SP 3 1.00 341.8540000 -0.1119000 0.1485720 74.2098600 0.0868050 0.5943070 23.5135200 0.9667850 0.4196040 SP 3 1.00 18.8626000 -1.4778730 -0.7041410 16.4540500 1.3472590 1.0578620 3.4845000 1.0062310 0.7393820 SP 3 1.00 3.2217330 -0.3699580 0.0024940 1.0507050 0.4308640 0.4537620 0.3925920 0.8020870 0.6130680 SP 2 1.00 0.4327640 -0.3464580 -0.0013370 0.0570120 1.1327770 1.0004400 SP 1 1.00 0.0237540 1.0000000 1.0000000 D 3 1.00 50.3537500 0.1367960 13.5307800 0.5019060 3.9449960 0.5788600 D 2 1.00 1.5301370 0.3384030 0.6300670 0.7293290 D 1 1.00 0.2165880 1.0000000 **** Zr 0 S 3 1.00 8084.5920000 0.0615780 1221.6680000 0.3693990 267.6917000 0.6887280 SP 3 1.00 361.0212000 -0.1119070 0.1487620 78.3049500 0.0858400 0.5965690 24.8452300 0.9675130 0.4167850 SP 3 1.00 20.0062800 -1.5443490 -0.7568480 17.5741500 1.4095960 1.1120900 3.7429850 1.0093490 0.7368020 SP 3 1.00 3.5547880 -0.3793870 0.0025990 1.1789920 0.4232850 0.4599760 0.4446970 0.8140680 0.6058490 SP 2 1.00 0.5050490 -0.3295120 -0.0012490 0.0621160 1.1207090 1.0003840 SP 1 1.00 0.0255800 1.0000000 1.0000000 D 3 1.00 54.7232300 0.1348240 14.7741600 0.5005540 4.3589610 0.5787820 D 2 1.00 1.8628420 0.2850320 0.6433130 0.7972070 D 1 1.00 0.1993950 1.0000000 **** Nb 0 S 3 1.00 8466.5170000 0.0618040 1281.2610000 0.3698050 281.2311000 0.6880790 SP 3 1.00 379.4729000 -0.1121060 0.1496670 82.3358900 0.0865030 0.5987180 26.2224800 0.9670570 0.4132380 SP 3 1.00 21.1629400 -1.5551310 -0.7554620 18.5897800 1.4179390 1.1139660 4.0099810 1.0106200 0.7327670 SP 3 1.00 3.8363750 -0.3891040 0.0032900 1.3033250 0.4349700 0.4716450 0.4934310 0.8115900 0.5936990 SP 2 1.00 0.5723730 -0.3156090 -0.0011330 0.0682030 1.1140470 1.0003380 SP 1 1.00 0.0271570 1.0000000 1.0000000 D 3 1.00 59.0121900 0.1337100 16.0127900 0.5000390 4.7771850 0.5775380 D 2 1.00 1.9704430 0.3106810 0.6619350 0.7800690 D 1 1.00 0.2059970 1.0000000 **** Mo 0 S 3 1.00 8899.4910000 0.0617060 1346.7640000 0.3694540 295.6352000 0.6884340 SP 3 1.00 399.3139000 -0.1121440 0.1500660 86.5935600 0.0860110 0.6007690 27.6390400 0.9674330 0.4103860 SP 3 1.00 22.5029200 -1.4223060 -0.6680660 19.4917100 1.2841850 1.0303460 4.2781800 1.0108660 0.7283480 SP 3 1.00 4.1630210 -0.3964230 0.0029630 1.4353050 0.4370790 0.4791470 0.5437820 0.8148460 0.5864870 SP 2 1.00 0.6318010 -0.3033620 -0.0010790 0.0732580 1.1084130 1.0003130 SP 1 1.00 0.0280250 1.0000000 1.0000000 D 3 1.00 63.7804500 0.1317390 17.3735800 0.4985320 5.2307840 0.5781780 D 2 1.00 2.2709370 0.3112640 0.7546530 0.7810340 D 1 1.00 0.2351420 1.0000000 **** Tc 0 S 3 1.00 9329.4820000 0.0617120 1412.5060000 0.3693370 310.2643000 0.6884720 SP 3 1.00 418.8175000 -0.1124030 0.1500720 91.2507800 0.0853180 0.6000570 29.1121200 0.9681770 0.4109860 SP 3 1.00 25.9106400 -1.3804460 -1.6552710 23.2677000 1.1979000 1.9860200 4.7070830 1.0526490 0.7290340 SP 3 1.00 4.4411380 -0.4041140 0.0122910 1.5956390 0.4398380 0.4632070 0.5955600 0.8219360 0.5983830 SP 2 1.00 0.6738810 -0.2700030 -0.0009200 0.0772410 1.0991500 1.0002640 SP 1 1.00 0.0286960 1.0000000 1.0000000 D 3 1.00 68.7837500 0.1296930 18.8038900 0.4966190 5.7052280 0.5795470 D 2 1.00 2.5991640 0.3092190 0.8622760 0.7829060 D 1 1.00 0.2706070 1.0000000 **** Ru 0 S 3 1.00 9786.1610000 0.0616050 1481.4770000 0.3689820 325.4122000 0.6888450 SP 3 1.00 439.8665000 -0.1123910 0.1503790 95.7627300 0.0846940 0.6019290 30.6056600 0.9686380 0.4084640 SP 3 1.00 27.2773700 -1.3955530 -1.6686180 24.5108200 1.2108520 2.0027900 5.0089460 1.0540450 0.7251440 SP 3 1.00 4.7658120 -0.4103630 0.0112740 1.7345310 0.4480030 0.4727030 0.6466360 0.8198080 0.5898430 SP 2 1.00 0.7406620 -0.2639660 -0.0007620 0.0821710 1.0948570 1.0002120 SP 1 1.00 0.0300970 1.0000000 1.0000000 D 3 1.00 73.9833000 0.1277600 20.2814900 0.4951470 6.1942980 0.5806550 D 2 1.00 2.8891080 0.3159940 0.9539610 0.7780660 D 1 1.00 0.2958810 1.0000000 **** Rh 0 S 3 1.00 10217.7100000 0.0617320 1548.4120000 0.3691530 340.4990000 0.6885140 SP 3 1.00 460.7593000 -0.1124460 0.1508580 100.3289000 0.0843810 0.6035140 32.1397100 0.9689020 0.4060250 SP 3 1.00 28.7932900 -1.4040910 -1.7122180 25.9176800 1.2161690 2.0476030 5.3206400 1.0565550 0.7229830 SP 3 1.00 5.1097480 -0.4126470 0.0093740 1.8754140 0.4518850 0.4815540 0.6995580 0.8188990 0.5822310 SP 2 1.00 0.8005710 -0.2553480 -0.0007760 0.0873210 1.0913080 1.0002120 SP 1 1.00 0.0314070 1.0000000 1.0000000 D 3 1.00 79.2559700 0.1261900 21.7894500 0.4939540 6.6975180 0.5813300 D 2 1.00 3.1909080 0.3210400 1.0545750 0.7738520 D 1 1.00 0.3260790 1.0000000 **** Pd 0 S 3 1.00 10728.7400000 0.0614290 1624.0740000 0.3683280 356.7937000 0.6895030 SP 3 1.00 482.4783000 -0.1126790 0.1510790 105.0590000 0.0846120 0.6050920 33.6814500 0.9687870 0.4039800 SP 3 1.00 30.1865400 -1.4185470 -1.7098170 27.1664200 1.2294440 2.0493080 5.6359340 1.0570830 0.7186300 SP 3 1.00 5.4753740 -0.4172610 0.0115840 1.9976040 0.4705880 0.4974550 0.7439300 0.8046360 0.5655270 SP 2 1.00 0.8901630 -0.2784320 -0.0012720 0.0928210 1.0930280 1.0003320 SP 1 1.00 0.0337740 1.0000000 1.0000000 D 3 1.00 84.2369100 0.1256430 23.2491900 0.4937200 7.1967600 0.5803430 D 2 1.00 3.4730770 0.3281540 1.1480500 0.7680270 D 1 1.00 0.3548110 1.0000000 **** Ag 0 S 3 1.00 11190.7800000 0.0614950 1695.0770000 0.3684050 372.6752000 0.6893250 SP 3 1.00 504.6162000 -0.1126580 0.1514800 109.8718000 0.0840280 0.6065140 35.2951300 0.9692340 0.4018300 SP 3 1.00 31.5687700 -1.4220280 -1.6733660 28.3439700 1.2340980 2.0189760 5.9451270 1.0556830 0.7126890 SP 3 1.00 5.8002560 -0.4196170 0.0143040 2.1272560 0.4843500 0.5071940 0.7935510 0.7952030 0.5539740 SP 2 1.00 0.9285440 -0.2523000 -0.0014810 0.0972550 1.0873920 1.0003880 SP 1 1.00 0.0349330 1.0000000 1.0000000 D 3 1.00 89.9333500 0.1240160 24.8749600 0.4923830 7.7381910 0.5814970 D 2 1.00 3.7965570 0.3314260 1.2566440 0.7651630 D 1 1.00 0.3881330 1.0000000 **** Cd 0 S 3 1.00 11686.0900000 0.0614270 1770.1110000 0.3681570 389.2090000 0.6895720 SP 3 1.00 527.6004000 -0.1125920 0.1518050 114.8329000 0.0832700 0.6077600 36.9582900 0.9697980 0.3999630 SP 3 1.00 33.0154800 -1.4064710 -1.6090240 29.5454300 1.2181560 1.9595680 6.2785080 1.0555200 0.7080270 SP 3 1.00 6.1505960 -0.4229210 0.0144820 2.2597460 0.4987710 0.5186610 0.8414260 0.7850760 0.5426660 SP 2 1.00 0.9490690 -0.2215550 -0.0015400 0.1014880 1.0809440 1.0004120 SP 1 1.00 0.0359870 1.0000000 1.0000000 D 3 1.00 95.4727400 0.1230830 26.4819600 0.4916770 8.2828860 0.5815410 D 2 1.00 4.0821410 0.3379410 1.3572790 0.7591680 D 1 1.00 0.4208310 1.0000000 **** In 0 S 3 1.00 12214.5470000 0.0612480 1848.9136000 0.3676750 406.3683300 0.6901360 SP 3 1.00 550.4423000 -0.1127090 0.1523700 119.7744000 0.0834440 0.6096510 38.6692700 0.9696880 0.3970250 SP 3 1.00 47.0293100 -0.2758950 -0.1408480 22.4964200 0.0597730 0.5290870 6.6971170 1.0821480 0.6620680 SP 3 1.00 6.5723600 -0.4284830 0.0109130 2.5021580 0.4633640 0.5036760 0.9420250 0.8219680 0.5581810 SP 2 1.00 1.0012210 -0.4364170 0.0231630 0.1659700 1.1898930 0.9903310 SP 1 1.00 0.0543400 1.0000000 1.0000000 D 3 1.00 102.1735600 0.1205560 28.3946320 0.4884980 8.9248050 0.5850190 D 3 1.00 4.5353640 0.2508570 1.5371480 0.5693110 0.4994920 0.3840640 **** Sn 0 S 3 1.00 12741.6740000 0.0611350 1928.4692000 0.3672930 423.8079700 0.6905450 SP 3 1.00 574.2875000 -0.1127460 0.1525800 124.9537000 0.0828630 0.6110110 40.3957600 0.9701510 0.3951550 SP 3 1.00 48.8066200 -0.2824530 -0.1509630 23.8358800 0.0660560 0.5399680 7.0482960 1.0819870 0.6604820 SP 3 1.00 6.9733780 -0.4340360 0.0119510 2.6930400 0.4610290 0.5067190 1.0259580 0.8285580 0.5529110 SP 2 1.00 1.1314630 -0.5252080 0.0210710 0.2034090 1.2292260 0.9905910 SP 1 1.00 0.0705640 1.0000000 1.0000000 D 3 1.00 108.0563000 0.1198240 30.1315760 0.4875910 9.5300360 0.5849870 D 3 1.00 4.9626100 0.2529490 1.7120830 0.5727610 0.5771950 0.3690390 **** Sb 0 S 3 1.00 13289.3830000 0.0609840 2010.5218000 0.3668490 441.6981500 0.6910500 SP 3 1.00 598.8890000 -0.1127200 0.1530670 130.0385000 0.0826440 0.6135970 42.1328600 0.9702580 0.3916990 SP 3 1.00 51.5133300 -0.2770430 -0.1378700 24.4359500 0.0575030 0.5363550 7.4209310 1.0847030 0.6508680 SP 3 1.00 7.3142350 -0.4403810 0.0153050 2.8440530 0.4737340 0.5160830 1.1058550 0.8221350 0.5387570 SP 2 1.00 1.2786370 -0.6016950 0.0222530 0.2412320 1.2586920 0.9896430 SP 1 1.00 0.0866300 1.0000000 1.0000000 D 3 1.00 115.8095500 0.1166280 32.3058350 0.4834360 10.2503280 0.5901400 D 3 1.00 5.4862100 0.2483660 1.9216200 0.5743150 0.6660630 0.3643040 **** Te 0 S 3 1.00 13796.5600000 0.0610860 2088.8798000 0.3669630 459.3931900 0.6907940 SP 3 1.00 623.2631000 -0.1128200 0.1534190 135.3600000 0.0822520 0.6149000 44.0004800 0.9706010 0.3895160 SP 3 1.00 54.1907800 -0.2744120 -0.1433310 25.8203900 0.0518300 0.5391880 7.8095830 1.0876220 0.6522850 SP 3 1.00 7.7642170 -0.4467310 0.0127460 3.0439320 0.4694700 0.5221230 1.1992530 0.8298110 0.5326610 SP 2 1.00 1.3403640 -0.5904700 0.0255880 0.2780880 1.2819680 0.9871020 SP 1 1.00 0.0967260 1.0000000 1.0000000 D 3 1.00 121.4083000 0.1169140 34.0152170 0.4835560 10.8691380 0.5883860 D 3 1.00 5.8031110 0.2601940 2.0580660 0.5797760 0.7328300 0.3405580 **** I 0 S 3 1.00 14351.1860000 0.0610030 2173.0741000 0.3666400 477.8720500 0.6911310 SP 3 1.00 648.1887000 -0.1128510 0.1541140 140.3064000 0.0832280 0.6194620 45.6988000 0.9697520 0.3837580 SP 3 1.00 56.6946900 -0.2736970 -0.1523220 27.4887500 0.0465000 0.5437690 8.2090960 1.0915760 0.6561680 SP 3 1.00 8.1916790 -0.4508280 0.0118700 3.2445960 0.4632090 0.5265250 1.3004890 0.8386360 0.5266080 SP 2 1.00 1.4513800 -0.6658520 0.0275410 0.3281030 1.3285840 0.9851370 SP 1 1.00 0.1150760 1.0000000 1.0000000 D 3 1.00 128.0902600 0.1158640 35.9823780 0.4820490 11.5511160 0.5894450 D 3 1.00 6.1461520 0.2681820 2.2209370 0.5800610 0.8099120 0.3262260 **** Xe 0 S 3 1.00 14902.2360000 0.0609970 2256.5383000 0.3666290 496.3731700 0.6911150 SP 3 1.00 673.6611000 -0.1129130 0.1544270 145.8491000 0.0829050 0.6206170 47.5770800 0.9700290 0.3820040 SP 3 1.00 59.1675200 -0.2739770 -0.1518570 28.6115900 0.0455300 0.5471510 8.5965960 1.0925280 0.6519540 SP 3 1.00 8.6386760 -0.4558410 0.0095850 3.4628180 0.4617360 0.5298190 1.4010400 0.8442880 0.5235980 SP 2 1.00 1.5784740 -0.7277720 0.0280720 0.3750810 1.3627970 0.9842640 SP 1 1.00 0.1331790 1.0000000 1.0000000 D 3 1.00 134.9133100 0.1150110 37.9563870 0.4815950 12.2274750 0.5896130 D 3 1.00 6.6004930 0.2718840 2.3980510 0.5855570 0.8864820 0.3127460 **** Cs 0 S 3 1.00 15525.8660000 0.0607240 2349.0055000 0.3658420 516.2355500 0.6920470 S 3 1.00 687.5050500 -0.1102130 67.1911570 0.7272030 27.9920030 0.3401430 S 3 1.00 60.1681880 -0.2753150 10.8686940 0.8901280 4.7407050 0.2648630 S 3 1.00 9.8871630 -0.3688270 2.3693430 0.8325820 1.1416760 0.3887890 S 3 1.00 1.7690780 -0.3409420 0.3836200 0.7000970 0.1713060 0.4934520 S 2 1.00 0.2118490 -0.2750220 0.0403240 0.1936040 S 1 1.00 0.0170580 1.0000000 P 3 1.00 1024.2833000 0.0791850 239.6488900 0.4199330 71.2555480 0.6432510 P 3 1.00 139.4586400 -0.0331230 25.8108100 0.3891080 10.1394520 0.6790330 P 3 1.00 4.3242440 0.3816690 1.9364150 0.5769760 0.8145050 0.1154050 P 1 1.00 0.5945840 1.0000000 P 1 1.00 0.2749920 1.0000000 P 1 1.00 0.1115530 1.0000000 D 3 1.00 144.0513900 0.1118300 40.5051460 0.4768350 13.0862440 0.5954170 D 3 1.00 7.3715780 0.2537250 2.7248240 0.5788860 1.0266780 0.3325980 **** libint-2.3.0-beta.3/lib/basis/6-311g**.g94000066400000000000000000001024021303576675600172260ustar00rootroot00000000000000! 6-311G** EMSL Basis Set Exchange Library 30/12/14 13:27 ! Elements References ! -------- ---------- ! H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, ! J. Chem. Phys. 72, 650 (1980) ! Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). ! K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, ! J. Chem. Phys. 107, 5016 (1997). ! Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, ! R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). ! I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. ! 103, 1878 (1995) ! ! Elements References ! -------- ---------- ! H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72, ! 650 (1980) ! **** H 0 S 3 1.00 33.8650000 0.0254938 5.0947900 0.1903730 1.1587900 0.8521610 S 1 1.00 0.3258400 1.0000000 S 1 1.00 0.1027410 1.0000000 P 1 1.00 0.7500000 1.0000000 **** He 0 S 3 1.00 98.1243000 0.0287452 14.7689000 0.2080610 3.3188300 0.8376350 S 1 1.00 0.8740470 1.0000000 S 1 1.00 0.2445640 1.0000000 P 1 1.00 0.7500000 1.0000000 **** Li 0 S 6 1.00 900.4600000 0.00228704 134.4330000 0.0176350 30.4365000 0.0873434 8.6263900 0.2809770 2.4833200 0.6587410 0.3031790 0.1187120 SP 3 1.00 4.8689000 0.0933293 0.0327661 0.8569240 0.9430450 0.1597920 0.2432270 -0.00279827 0.8856670 SP 1 1.00 0.0635070 1.0000000 1.0000000 SP 1 1.00 0.0243683 1.0000000 1.0000000 D 1 1.00 0.2000000 1.0000000 **** Be 0 S 6 1.00 1682.8000000 0.00228574 251.7150000 0.0175938 57.4116000 0.0863315 16.5171000 0.2818350 4.8536400 0.6405940 0.6268630 0.1444670 SP 3 1.00 8.3093800 0.1086210 0.0361344 1.7407500 0.9273010 0.2169580 0.4858160 -0.00297169 0.8418390 SP 1 1.00 0.1636130 1.0000000 1.0000000 SP 1 1.00 0.0567285 1.0000000 1.0000000 D 1 1.00 0.2550000 1.0000000 **** B 0 S 6 1.00 2858.8900000 0.00215375 428.1400000 0.0165823 97.5282000 0.0821870 27.9693000 0.2766180 8.2157700 0.6293160 1.1127800 0.1737700 SP 3 1.00 13.2415000 0.1174430 0.0418100 3.0016600 0.9180020 0.2365750 0.9128560 -0.00265105 0.8162140 SP 1 1.00 0.3154540 1.0000000 1.0000000 SP 1 1.00 0.0988563 1.0000000 1.0000000 D 1 1.00 0.4010000 1.0000000 **** C 0 S 6 1.00 4563.2400000 0.00196665 682.0240000 0.0152306 154.9730000 0.0761269 44.4553000 0.2608010 13.0290000 0.6164620 1.8277300 0.2210060 SP 3 1.00 20.9642000 0.1146600 0.0402487 4.8033100 0.9199990 0.2375940 1.4593300 -0.00303068 0.8158540 SP 1 1.00 0.4834560 1.0000000 1.0000000 SP 1 1.00 0.1455850 1.0000000 1.0000000 D 1 1.00 0.6260000 1.0000000 **** N 0 S 6 1.00 6293.4800000 0.00196979 949.0440000 0.0149613 218.7760000 0.0735006 63.6916000 0.2489370 18.8282000 0.6024600 2.7202300 0.2562020 SP 3 1.00 30.6331000 0.1119060 0.0383119 7.0261400 0.9216660 0.2374030 2.1120500 -0.00256919 0.8175920 SP 1 1.00 0.6840090 1.0000000 1.0000000 SP 1 1.00 0.2008780 1.0000000 1.0000000 D 1 1.00 0.9130000 1.0000000 **** O 0 S 6 1.00 8588.5000000 0.00189515 1297.2300000 0.0143859 299.2960000 0.0707320 87.3771000 0.2400010 25.6789000 0.5947970 3.7400400 0.2808020 SP 3 1.00 42.1175000 0.1138890 0.0365114 9.6283700 0.9208110 0.2371530 2.8533200 -0.00327447 0.8197020 SP 1 1.00 0.9056610 1.0000000 1.0000000 SP 1 1.00 0.2556110 1.0000000 1.0000000 D 1 1.00 1.2920000 1.0000000 **** F 0 S 6 1.00 11427.1000000 0.00180093 1722.3500000 0.0137419 395.7460000 0.0681334 115.1390000 0.2333250 33.6026000 0.5890860 4.9190100 0.2995050 SP 3 1.00 55.4441000 0.1145360 0.0354609 12.6323000 0.9205120 0.2374510 3.7175600 -0.00337804 0.8204580 SP 1 1.00 1.1654500 1.0000000 1.0000000 SP 1 1.00 0.3218920 1.0000000 1.0000000 D 1 1.00 1.7500000 1.0000000 **** Ne 0 S 6 1.00 13995.7000000 0.00183276 2117.1000000 0.0138827 490.4250000 0.0680687 143.8330000 0.2313280 41.9265000 0.5858900 6.1568400 0.3058830 SP 3 1.00 69.1211000 0.1191490 0.0356574 15.8350000 0.9173750 0.2394770 4.6732600 -0.00405839 0.8184610 SP 1 1.00 1.4575600 1.0000000 1.0000000 SP 1 1.00 0.3970570 1.0000000 1.0000000 D 1 1.00 2.3040000 1.0000000 **** Na 0 S 6 1.00 36166.4000000 0.0010320 5372.5800000 0.0080710 1213.2100000 0.0421290 339.6230000 0.1697890 109.5530000 0.5146210 38.7773000 0.3798170 S 3 1.00 38.7773000 0.3747620 14.5759000 0.5757690 5.2699300 0.1129330 S 1 1.00 1.8277700 1.0000000 S 1 1.00 0.6199480 1.0000000 S 1 1.00 0.0572400 1.0000000 S 1 1.00 0.0240480 1.0000000 P 4 1.00 144.6450000 0.0114850 33.9074000 0.0823830 10.6285000 0.3196580 3.8238900 0.7012950 P 2 1.00 1.4442900 0.6385060 0.5526210 0.4253650 P 1 1.00 0.1887200 1.0000000 P 1 1.00 0.0465010 1.0000000 P 1 1.00 0.0162850 1.0000000 D 1 1.00 0.1750000 1.0000000 **** Mg 0 S 6 1.00 43866.5000000 0.0009180 6605.3700000 0.0070470 1513.2600000 0.0359410 432.3170000 0.1414610 142.1490000 0.4267640 51.3983000 0.4979750 S 3 1.00 51.3983000 0.2513550 19.9196000 0.6186710 8.0247400 0.1884170 S 1 1.00 2.5081700 1.0000000 S 1 1.00 0.8715310 1.0000000 S 1 1.00 0.1081880 1.0000000 S 1 1.00 0.0401300 1.0000000 P 4 1.00 193.8540000 0.0101880 45.4420000 0.0753600 14.1864000 0.3074190 5.0575100 0.7175750 P 2 1.00 1.8886100 0.6673390 0.7226520 0.3946490 P 1 1.00 0.2364170 1.0000000 P 1 1.00 0.0933580 1.0000000 P 1 1.00 0.0348090 1.0000000 D 1 1.00 0.1750000 1.0000000 **** Al 0 S 6 1.00 54866.4890000 0.0008390 8211.7665000 0.0065270 1866.1761000 0.0336660 531.1293400 0.1329020 175.1179700 0.4012660 64.0055000 0.5313380 S 3 1.00 64.0055000 0.2023050 25.2925070 0.6247900 10.5349100 0.2274390 S 1 1.00 3.2067110 1.0000000 S 1 1.00 1.1525550 1.0000000 S 1 1.00 0.1766780 1.0000000 S 1 1.00 0.0652370 1.0000000 P 4 1.00 259.2836200 0.0094480 61.0768700 0.0709740 19.3032370 0.2956360 7.0108820 0.7282190 P 2 1.00 2.6738650 0.6444670 1.0365960 0.4174130 P 1 1.00 0.3168190 1.0000000 P 1 1.00 0.1142570 1.0000000 P 1 1.00 0.0413970 1.0000000 D 1 1.00 0.3250000 1.0000000 **** Si 0 S 6 1.00 69379.2300000 0.0007570 10354.9400000 0.0059320 2333.8796000 0.0310880 657.1429500 0.1249670 214.3011300 0.3868970 77.6291680 0.5548880 S 3 1.00 77.6291680 0.1778810 30.6308070 0.6277650 12.8012950 0.2476230 S 1 1.00 3.9268660 1.0000000 S 1 1.00 1.4523430 1.0000000 S 1 1.00 0.2562340 1.0000000 S 1 1.00 0.0942790 1.0000000 P 4 1.00 335.4831900 0.0088660 78.9003660 0.0682990 24.9881500 0.2909580 9.2197110 0.7321170 P 2 1.00 3.6211400 0.6198790 1.4513100 0.4391480 P 1 1.00 0.5049770 1.0000000 P 1 1.00 0.1863170 1.0000000 P 1 1.00 0.0654320 1.0000000 D 1 1.00 0.4500000 1.0000000 **** P 0 S 6 1.00 77492.4000000 0.0007810 11605.8000000 0.0060680 2645.9600000 0.0311600 754.9760000 0.1234310 248.7550000 0.3782090 91.1565000 0.5632620 S 3 1.00 91.1565000 0.1602550 36.2257000 0.6276470 15.2113000 0.2638490 S 1 1.00 4.7941700 1.0000000 S 1 1.00 1.8079300 1.0000000 S 1 1.00 0.3568160 1.0000000 S 1 1.00 0.1147830 1.0000000 P 4 1.00 384.8430000 0.0092060 90.5521000 0.0698740 29.1339000 0.2924700 10.8862000 0.7281030 P 2 1.00 4.3525900 0.6283490 1.7770600 0.4280440 P 1 1.00 0.6970050 1.0000000 P 1 1.00 0.2535320 1.0000000 P 1 1.00 0.0684930 1.0000000 D 1 1.00 0.5500000 1.0000000 **** S 0 S 6 1.00 93413.4000000 0.0007430 13961.7000000 0.0057930 3169.9100000 0.0299540 902.4560000 0.1190280 297.1580000 0.3684320 108.7020000 0.5772990 S 3 1.00 108.7020000 0.1431860 43.1553000 0.6244650 18.1079000 0.2833660 S 1 1.00 5.5600900 1.0000000 S 1 1.00 2.1318300 1.0000000 S 1 1.00 0.4204030 1.0000000 S 1 1.00 0.1360450 1.0000000 P 4 1.00 495.0400000 0.0083090 117.2210000 0.0640240 37.7749000 0.2776140 14.0584000 0.7450760 P 2 1.00 5.5657400 0.6137120 2.2629700 0.4438180 P 1 1.00 0.8079940 1.0000000 P 1 1.00 0.2774600 1.0000000 P 1 1.00 0.0771410 1.0000000 D 1 1.00 0.6500000 1.0000000 **** Cl 0 S 6 1.00 105819.0000000 0.0007380 15872.0000000 0.0057180 3619.6500000 0.0294950 1030.8000000 0.1172860 339.9080000 0.3629490 124.5380000 0.5841490 S 3 1.00 124.5380000 0.1341770 49.5135000 0.6242500 20.8056000 0.2917560 S 1 1.00 6.5834600 1.0000000 S 1 1.00 2.5646800 1.0000000 S 1 1.00 0.5597630 1.0000000 S 1 1.00 0.1832730 1.0000000 P 5 1.00 589.7760000 0.0023910 139.8490000 0.0185040 45.1413000 0.0813770 16.8733000 0.2215520 6.7411000 0.7725690 P 2 1.00 6.7411000 -1.5722440 2.7715200 0.9923890 P 1 1.00 1.0238700 1.0000000 P 1 1.00 0.3813680 1.0000000 P 1 1.00 0.1094370 1.0000000 D 1 1.00 0.7500000 1.0000000 **** Ar 0 S 6 1.00 118022.3800000 0.0007470 17683.5410000 0.0057900 4027.7657000 0.0299190 1145.3977000 0.1192060 377.1637500 0.3690280 138.1596900 0.5764590 S 3 1.00 138.1596900 0.1439270 54.9891170 0.6229380 23.1706670 0.2839640 S 1 1.00 7.3778600 1.0000000 S 1 1.00 2.9236880 1.0000000 S 1 1.00 0.6504050 1.0000000 S 1 1.00 0.2328250 1.0000000 P 5 1.00 663.0620100 0.0030820 157.0928100 0.0241650 50.2311000 0.1082230 18.6353450 0.2941920 7.4465370 0.6878620 P 2 1.00 7.4465370 -0.1214482 3.0956980 0.1632370 P 1 1.00 1.1064630 1.0000000 P 1 1.00 0.4156010 1.0000000 P 1 1.00 0.1454490 1.0000000 D 1 1.00 0.8500000 1.0000000 **** K 0 S 6 1.00 182594.0000000 0.000227747 27369.0000000 0.00176640 6229.1700000 0.00919497 1764.5800000 0.03745510 577.0510000 0.12204500 210.2490000 0.29899000 S 2 1.00 82.6178000 0.4051470 33.2332000 0.2925320 S 1 1.00 8.1064900 1.0000000 S 1 1.00 3.3340300 1.0000000 S 1 1.00 0.8455440 1.0000000 S 1 1.00 0.3282160 1.0000000 S 1 1.00 0.0364035 1.0000000 S 1 1.00 0.0176463 1.0000000 P 3 1.00 891.0540000 0.00218429 211.0160000 0.0175891 67.6714000 0.0817775 P 3 1.00 25.2715000 0.2456560 10.1390000 0.4339840 4.2018600 0.3623770 P 1 1.00 1.6250700 1.0000000 P 1 1.00 0.6437700 1.0000000 P 1 1.00 0.2461300 1.0000000 P 1 1.00 0.0454400 1.0000000 P 1 1.00 0.0161600 1.0000000 D 3 1.00 13.3700000 0.0316016 3.4210000 0.1568790 1.0630000 0.3905820 D 1 1.00 0.2290000 1.0000000 **** Ca 0 S 6 1.00 202699.0000000 0.000222964 30382.5000000 0.00172932 6915.0800000 0.00900226 1959.0200000 0.0366699 640.9360000 0.1194100 233.9770000 0.2918250 S 2 1.00 92.2892000 0.4044150 37.2545000 0.2963130 S 1 1.00 9.1319800 1.0000000 S 1 1.00 3.8177900 1.0000000 S 1 1.00 1.0493500 1.0000000 S 1 1.00 0.4286600 1.0000000 S 1 1.00 0.0628226 1.0000000 S 1 1.00 0.0260162 1.0000000 P 3 1.00 1019.7600000 0.00205986 241.5960000 0.01665010 77.6370000 0.07776460 P 3 1.00 29.1154000 0.2418060 11.7626000 0.4325780 4.9228900 0.3673250 P 1 1.00 1.9064500 1.0000000 P 1 1.00 0.7369000 1.0000000 P 1 1.00 0.2764200 1.0000000 P 1 1.00 0.0602700 1.0000000 P 1 1.00 0.0179100 1.0000000 D 3 1.00 15.0800000 0.0368947 3.9260000 0.1778200 1.2330000 0.4255130 D 1 1.00 0.2600000 1.0000000 **** Ga 0 S 6 1.00 333800.0000000 0.00083805 50100.0000000 0.00624660 11510.0000000 0.03202800 3292.0000000 0.12709000 1089.0000000 0.39092000 401.0000000 0.54643000 S 3 1.00 401.0000000 0.1807800 159.3000000 0.6223900 67.5900000 0.2495300 S 1 1.00 24.8900000 1.0000000 S 1 1.00 10.6800000 1.0000000 S 1 1.00 3.3860000 1.0000000 S 1 1.00 1.3310000 1.0000000 S 1 1.00 0.1853000 1.0000000 S 1 1.00 0.0662100 1.0000000 P 3 1.00 2181.0000000 0.0225650 515.4000000 0.1836300 164.8000000 0.8598400 P 3 1.00 61.4000000 0.3434500 24.9800000 0.5056100 10.4400000 0.2622400 P 3 1.00 10.4400000 0.0641300 5.5890000 0.3788400 2.5170000 0.6166900 P 1 1.00 1.0530000 1.0000000 P 1 1.00 0.2915000 1.0000000 P 1 1.00 0.1210000 1.0000000 P 1 1.00 0.0399000 1.0000000 D 4 1.00 67.1400000 0.0309570 18.9400000 0.1748000 6.4260000 0.4434600 2.1900000 0.5670200 D 1 1.00 0.6725000 1.0000000 D 1 1.00 0.1690000 1.0000000 **** Ge 0 S 6 1.00 357500.0000000 0.00083898 53670.0000000 0.00626350 12300.0000000 0.03203600 3512.0000000 0.12751000 1161.0000000 0.39165000 428.0000000 0.54528000 S 3 1.00 428.0000000 0.1816000 170.0000000 0.6224800 72.0600000 0.2487200 S 1 1.00 26.6900000 1.0000000 S 1 1.00 11.5000000 1.0000000 S 1 1.00 3.7420000 1.0000000 S 1 1.00 1.4990000 1.0000000 S 1 1.00 0.2292000 1.0000000 S 1 1.00 0.0867500 1.0000000 P 3 1.00 2345.0000000 0.0225140 554.2000000 0.1833500 177.3000000 0.8600300 P 3 1.00 66.1300000 0.3430600 26.9000000 0.5065200 11.2600000 0.2614100 P 3 1.00 11.2600000 0.0672460 6.1160000 0.3723800 2.8190000 0.6176300 P 1 1.00 1.2110000 1.0000000 P 1 1.00 0.3568000 1.0000000 P 1 1.00 0.1621000 1.0000000 P 1 1.00 0.0608400 1.0000000 D 4 1.00 74.8400000 0.0303900 21.2300000 0.1731900 7.2970000 0.4409000 2.5490000 0.5653200 D 1 1.00 0.8165000 1.0000000 D 1 1.00 0.2280000 1.0000000 **** As 0 S 6 1.00 381200.0000000 0.00083327 57240.0000000 0.00621980 13110.0000000 0.03203000 3743.0000000 0.12729000 1238.0000000 0.39132000 456.3000000 0.54581000 S 3 1.00 456.3000000 0.1809700 181.4000000 0.6218000 77.0700000 0.2498800 S 1 1.00 28.5700000 1.0000000 S 1 1.00 12.3600000 1.0000000 S 1 1.00 4.1170000 1.0000000 S 1 1.00 1.6780000 1.0000000 S 1 1.00 0.2761000 1.0000000 S 1 1.00 0.1105000 1.0000000 P 3 1.00 2528.0000000 0.0222710 597.3000000 0.1819900 190.7000000 0.8613300 P 3 1.00 70.9600000 0.3433800 28.8900000 0.5059800 12.1300000 0.2612800 P 3 1.00 12.1300000 0.0685360 6.5330000 0.3828200 3.0280000 0.6059900 P 1 1.00 1.3440000 1.0000000 P 1 1.00 0.5823000 1.0000000 P 1 1.00 0.2558000 1.0000000 P 1 1.00 0.0865100 1.0000000 D 4 1.00 86.0500000 0.0279890 24.4900000 0.1650200 8.4420000 0.4373600 2.9810000 0.5725500 D 1 1.00 0.9790000 1.0000000 D 1 1.00 0.2640000 1.0000000 **** Se 0 S 6 1.00 405400.0000000 0.0008310 60850.0000000 0.0062331 13910.0000000 0.0320710 3989.0000000 0.1263600 1324.0000000 0.3889900 487.0000000 0.5488800 S 3 1.00 487.0000000 0.1796300 193.2000000 0.6222700 82.1900000 0.2506700 S 1 1.00 30.5200000 1.0000000 S 1 1.00 13.2500000 1.0000000 S 1 1.00 4.5100000 1.0000000 S 1 1.00 1.8670000 1.0000000 S 1 1.00 0.3190000 1.0000000 S 1 1.00 0.1120000 1.0000000 P 3 1.00 2706.0000000 0.0221460 638.6000000 0.1818000 203.8000000 0.8615500 P 3 1.00 75.9600000 0.3424300 31.0200000 0.5054100 13.0500000 0.2623700 P 3 1.00 13.0500000 0.0701630 6.9860000 0.3841900 3.2340000 0.6036800 P 1 1.00 1.4750000 1.0000000 P 1 1.00 0.7275000 1.0000000 P 1 1.00 0.2869000 1.0000000 P 1 1.00 0.0967900 1.0000000 D 4 1.00 99.0100000 0.0255960 28.4100000 0.1545900 9.8630000 0.4287800 3.5140000 0.5862000 D 1 1.00 1.1710000 1.0000000 D 1 1.00 0.3050000 1.0000000 **** Br 0 S 6 1.00 439700.0000000 0.0008130 66030.0000000 0.0062850 15140.0000000 0.0319200 4317.0000000 0.1288000 1414.0000000 0.3946000 523.9000000 0.5413000 S 3 1.00 523.9000000 0.1831000 207.7000000 0.6176000 86.5400000 0.2538000 S 1 1.00 30.5200000 1.0000000 S 1 1.00 12.9800000 1.0000000 S 1 1.00 4.4120000 1.0000000 S 1 1.00 1.8620000 1.0000000 S 1 1.00 0.3932000 1.0000000 S 1 1.00 0.1400000 1.0000000 P 3 1.00 2957.0000000 0.0222600 700.3000000 0.1802000 224.6000000 0.8624000 P 3 1.00 82.5900000 0.3440000 33.1900000 0.5071000 14.2000000 0.2590000 P 3 1.00 14.2000000 0.0796500 7.4380000 0.3734000 3.5260000 0.6049000 P 1 1.00 1.5950000 1.0000000 P 1 1.00 0.8462000 1.0000000 P 1 1.00 0.3186000 1.0000000 P 1 1.00 0.1096000 1.0000000 D 4 1.00 134.8000000 0.0183100 36.3900000 0.1350000 12.1600000 0.4261000 4.3410000 0.6043000 D 1 1.00 1.5350000 1.0000000 D 1 1.00 0.4510000 1.0000000 **** Kr 0 S 6 1.00 456200.0000000 0.0008111 68460.0000000 0.0062552 15650.0000000 0.0320220 4500.0000000 0.1254600 1497.0000000 0.3866600 550.5000000 0.5518800 S 3 1.00 550.5000000 0.1771100 218.2000000 0.6224800 92.9700000 0.2527900 S 1 1.00 34.5900000 1.0000000 S 1 1.00 15.1200000 1.0000000 S 1 1.00 5.3460000 1.0000000 S 1 1.00 2.2730000 1.0000000 S 1 1.00 0.4841000 1.0000000 S 1 1.00 0.1849000 1.0000000 P 3 1.00 3074.0000000 0.0219980 725.7000000 0.1810200 231.5000000 0.8622300 P 3 1.00 86.4500000 0.3415500 35.5500000 0.5025500 15.1400000 0.2645300 P 3 1.00 15.1400000 0.0716700 8.0310000 0.3970800 3.7990000 0.5876200 P 1 1.00 1.8490000 1.0000000 P 1 1.00 0.8676000 1.0000000 P 1 1.00 0.3329000 1.0000000 P 1 1.00 0.1199000 1.0000000 D 4 1.00 122.5000000 0.0233770 35.3700000 0.1461000 12.3900000 0.4223000 4.4960000 0.5945200 D 1 1.00 1.5460000 1.0000000 D 1 1.00 0.3950000 1.0000000 **** I 0 S 5 1.00 444750.0000000 0.0008900 66127.0000000 0.0069400 14815.0000000 0.0360900 4144.9000000 0.1356800 1361.2000000 0.3387800 S 2 1.00 508.4400000 0.4365900 209.5900000 0.1837500 S 1 1.00 81.9590000 1.0000000 S 1 1.00 36.8050000 1.0000000 S 1 1.00 13.4950000 1.0000000 S 1 1.00 6.8859000 1.0000000 S 1 1.00 2.5520000 1.0000000 S 1 1.00 1.2088000 1.0000000 S 1 1.00 0.2734000 1.0000000 S 1 1.00 0.1009000 1.0000000 P 4 1.00 2953.6000000 0.0122100 712.6100000 0.0858700 236.7100000 0.2949300 92.6310000 0.4784900 P 1 1.00 39.7320000 1.0000000 P 1 1.00 17.2730000 1.0000000 P 1 1.00 7.9570000 1.0000000 P 1 1.00 3.1529000 1.0000000 P 1 1.00 1.3328000 1.0000000 P 1 1.00 0.4947000 1.0000000 P 1 1.00 0.2160000 1.0000000 P 1 1.00 0.0829300 1.0000000 D 3 1.00 261.9500000 0.0314400 76.7340000 0.1902800 27.5510000 0.4724700 D 1 1.00 10.6060000 1.0000000 D 1 1.00 3.4217000 1.0000000 D 1 1.00 1.1370000 1.0000000 D 1 1.00 0.3020000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/6-31G*.g94000066400000000000000000001074541303576675600170470ustar00rootroot00000000000000! 6-31G* EMSL Basis Set Exchange Library 4/12/14 5:25 ! Elements References ! -------- ---------- ! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, ! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. ! Pople, J. Chem. Phys. 62, 2921 (1975). ! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, ! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) ! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) ! Note: He and Ne are unpublished basis sets taken from the Gaussian ! program ! ! Elements References ! -------- ---------- ! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). ! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. ! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). ! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) ! ! Note: He and Ne are unpublished basis sets taken from Gaussian. ! **** H 0 S 3 1.00 18.7311370 0.03349460 2.8253937 0.23472695 0.6401217 0.81375733 S 1 1.00 0.1612778 1.0000000 **** He 0 S 3 1.00 38.4216340 0.0237660 5.7780300 0.1546790 1.2417740 0.4696300 S 1 1.00 0.2979640 1.0000000 **** Li 0 S 6 1.00 642.4189200 0.0021426 96.7985150 0.0162089 22.0911210 0.0773156 6.2010703 0.2457860 1.9351177 0.4701890 0.6367358 0.3454708 SP 3 1.00 2.3249184 -0.0350917 0.0089415 0.6324306 -0.1912328 0.1410095 0.0790534 1.0839878 0.9453637 SP 1 1.00 0.0359620 1.0000000 1.0000000 D 1 1.00 0.2000000 1.0000000 **** Be 0 S 6 1.00 1264.5857000 0.0019448 189.9368100 0.0148351 43.1590890 0.0720906 12.0986630 0.2371542 3.8063232 0.4691987 1.2728903 0.3565202 SP 3 1.00 3.1964631 -0.1126487 0.0559802 0.7478133 -0.2295064 0.2615506 0.2199663 1.1869167 0.7939723 SP 1 1.00 0.0823099 1.0000000 1.0000000 D 1 1.00 0.4000000 1.0000000 **** B 0 S 6 1.00 2068.8823000 0.0018663 310.6495700 0.0142515 70.6830330 0.0695516 19.8610800 0.2325729 6.2993048 0.4670787 2.1270270 0.3634314 SP 3 1.00 4.7279710 -0.1303938 0.0745976 1.1903377 -0.1307889 0.3078467 0.3594117 1.1309444 0.7434568 SP 1 1.00 0.1267512 1.0000000 1.0000000 D 1 1.00 0.6000000 1.0000000 **** C 0 S 6 1.00 3047.5249000 0.0018347 457.3695100 0.0140373 103.9486900 0.0688426 29.2101550 0.2321844 9.2866630 0.4679413 3.1639270 0.3623120 SP 3 1.00 7.8682724 -0.1193324 0.0689991 1.8812885 -0.1608542 0.3164240 0.5442493 1.1434564 0.7443083 SP 1 1.00 0.1687144 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** N 0 S 6 1.00 4173.5110000 0.0018348 627.4579000 0.0139950 142.9021000 0.0685870 40.2343300 0.2322410 12.8202100 0.4690700 4.3904370 0.3604550 SP 3 1.00 11.6263580 -0.1149610 0.0675800 2.7162800 -0.1691180 0.3239070 0.7722180 1.1458520 0.7408950 SP 1 1.00 0.2120313 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** O 0 S 6 1.00 5484.6717000 0.0018311 825.2349500 0.0139501 188.0469600 0.0684451 52.9645000 0.2327143 16.8975700 0.4701930 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0.9814336 SP 1 1.00 0.0473320 1.000000E+00 1.00000000 D 3 1.00 30.8534100 9.199905E-02 8.2649850 3.985021E-01 2.4953320 6.917897E-01 D 1 1.00 0.6676580 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Zn 0 S 6 1.00 82400.9400000 1.743329E-03 12372.5500000 1.335966E-02 2818.3510000 6.594365E-02 794.5717000 2.294151E-01 254.7232000 4.785453E-01 87.1388000 3.537753E-01 SP 6 1.00 1732.5690000 2.361459E-03 3.963125E-03 412.7149000 3.150177E-02 3.113411E-02 133.6780000 1.272774E-01 1.363931E-01 50.3858500 -2.145928E-02 3.501266E-01 20.5835800 -6.197652E-01 4.623179E-01 8.5059400 -4.590180E-01 2.004995E-01 SP 6 1.00 69.3649200 -4.440098E-03 -7.689262E-03 23.6208200 7.505253E-02 -2.997982E-02 10.1847100 2.533111E-01 7.082411E-02 4.3340820 -2.881897E-01 4.046141E-01 1.8109180 -7.267052E-01 4.882325E-01 0.7148410 -2.133439E-01 1.751970E-01 SP 3 1.00 2.8238420 0.04898543 -0.1586763 1.0395430 0.2592793 0.08379327 0.1432640 -1.1157110 0.9840547 SP 1 1.00 0.0492960 1.000000E+00 1.00000000 D 3 1.00 33.7076400 9.262648E-02 9.0611060 4.002980E-01 2.7383830 6.896608E-01 D 1 1.00 0.7302940 1.0000000 F 1 1.00 0.8000000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/6-31g**.g94000066400000000000000000001076351303576675600171620ustar00rootroot00000000000000! 6-31G** EMSL Basis Set Exchange Library 4/12/14 5:25 ! Elements References ! -------- ---------- ! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, ! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. ! Pople, J. Chem. Phys. 62, 2921 (1975). ! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, ! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) ! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) ! Note: He and Ne are unpublished basis sets taken from the Gaussian ! program ! ! Elements References ! -------- ---------- ! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). ! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. ! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). ! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) ! ! Note: He and Ne are unpublished basis sets taken from Gaussian. ! **** H 0 S 3 1.00 18.7311370 0.03349460 2.8253937 0.23472695 0.6401217 0.81375733 S 1 1.00 0.1612778 1.0000000 P 1 1.00 1.1000000 1.0000000 **** He 0 S 3 1.00 38.4216340 0.0237660 5.7780300 0.1546790 1.2417740 0.4696300 S 1 1.00 0.2979640 1.0000000 P 1 1.00 1.1000000 1.0000000 **** Li 0 S 6 1.00 642.4189200 0.0021426 96.7985150 0.0162089 22.0911210 0.0773156 6.2010703 0.2457860 1.9351177 0.4701890 0.6367358 0.3454708 SP 3 1.00 2.3249184 -0.0350917 0.0089415 0.6324306 -0.1912328 0.1410095 0.0790534 1.0839878 0.9453637 SP 1 1.00 0.0359620 1.0000000 1.0000000 D 1 1.00 0.2000000 1.0000000 **** Be 0 S 6 1.00 1264.5857000 0.0019448 189.9368100 0.0148351 43.1590890 0.0720906 12.0986630 0.2371542 3.8063232 0.4691987 1.2728903 0.3565202 SP 3 1.00 3.1964631 -0.1126487 0.0559802 0.7478133 -0.2295064 0.2615506 0.2199663 1.1869167 0.7939723 SP 1 1.00 0.0823099 1.0000000 1.0000000 D 1 1.00 0.4000000 1.0000000 **** B 0 S 6 1.00 2068.8823000 0.0018663 310.6495700 0.0142515 70.6830330 0.0695516 19.8610800 0.2325729 6.2993048 0.4670787 2.1270270 0.3634314 SP 3 1.00 4.7279710 -0.1303938 0.0745976 1.1903377 -0.1307889 0.3078467 0.3594117 1.1309444 0.7434568 SP 1 1.00 0.1267512 1.0000000 1.0000000 D 1 1.00 0.6000000 1.0000000 **** C 0 S 6 1.00 3047.5249000 0.0018347 457.3695100 0.0140373 103.9486900 0.0688426 29.2101550 0.2321844 9.2866630 0.4679413 3.1639270 0.3623120 SP 3 1.00 7.8682724 -0.1193324 0.0689991 1.8812885 -0.1608542 0.3164240 0.5442493 1.1434564 0.7443083 SP 1 1.00 0.1687144 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** N 0 S 6 1.00 4173.5110000 0.0018348 627.4579000 0.0139950 142.9021000 0.0685870 40.2343300 0.2322410 12.8202100 0.4690700 4.3904370 0.3604550 SP 3 1.00 11.6263580 -0.1149610 0.0675800 2.7162800 -0.1691180 0.3239070 0.7722180 1.1458520 0.7408950 SP 1 1.00 0.2120313 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** O 0 S 6 1.00 5484.6717000 0.0018311 825.2349500 0.0139501 188.0469600 0.0684451 52.9645000 0.2327143 16.8975700 0.4701930 5.7996353 0.3585209 SP 3 1.00 15.5396160 -0.1107775 0.0708743 3.5999336 -0.1480263 0.3397528 1.0137618 1.1307670 0.7271586 SP 1 1.00 0.2700058 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** F 0 S 6 1.00 7001.7130900 0.0018196169 1051.3660900 0.0139160796 239.2856900 0.0684053245 67.3974453 0.233185760 21.5199573 0.471267439 7.40310130 0.356618546 SP 3 1.00 20.8479528 -0.108506975 0.0716287243 4.80830834 -0.146451658 0.3459121030 1.34406986 1.128688580 0.7224699570 SP 1 1.00 0.358151393 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** Ne 0 S 6 1.00 8425.8515300 0.0018843481 1268.5194000 0.0143368994 289.6214140 0.0701096233 81.8590040 0.2373732660 26.2515079 0.4730071260 9.09472051 0.3484012410 SP 3 1.00 26.5321310 -0.107118287 0.0719095885 6.10175501 -0.146163821 0.3495133720 1.69627153 1.127773500 0.7199405120 SP 1 1.00 0.44581870 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** Na 0 S 6 1.00 9993.2000000 0.0019377 1499.8900000 0.0148070 341.9510000 0.0727060 94.6797000 0.2526290 29.7345000 0.4932420 10.0063000 0.3131690 SP 6 1.00 150.9630000 -0.0035421 0.0050017 35.5878000 -0.0439590 0.0355110 11.1683000 -0.1097521 0.1428250 3.9020100 0.1873980 0.3386200 1.3817700 0.6466990 0.4515790 0.4663820 0.3060580 0.2732710 SP 3 1.00 0.4979660 -0.2485030 -0.0230230 0.0843530 -0.1317040 0.9503590 0.0666350 1.2335200 0.0598580 SP 1 1.00 0.0259544 1.0000000 1.0000000 D 1 1.00 0.1750000 1.0000000 **** Mg 0 S 6 1.00 11722.8000000 0.0019778 1759.9300000 0.0151140 400.8460000 0.0739110 112.8070000 0.2491910 35.9997000 0.4879280 12.1828000 0.3196620 SP 6 1.00 189.1800000 -0.0032372 0.0049281 45.2119000 -0.0410080 0.0349890 14.3563000 -0.1126000 0.1407250 5.1388600 0.1486330 0.3336420 1.9065200 0.6164970 0.4449400 0.7058870 0.3648290 0.2692540 SP 3 1.00 0.9293400 -0.2122900 -0.0224190 0.2690350 -0.1079850 0.1922700 0.1173790 1.1758400 0.8461810 SP 1 1.00 0.0421061 1.0000000 1.0000000 D 1 1.00 0.1750000 1.0000000 **** Al 0 S 6 1.00 13983.1000000 0.00194267 2098.7500000 0.0148599 477.7050000 0.0728494 134.3600000 0.2468300 42.8709000 0.4872580 14.5189000 0.3234960 SP 6 1.00 239.6680000 -0.00292619 0.00460285 57.4419000 -0.0374080 0.0331990 18.2859000 -0.1144870 0.1362820 6.5991400 0.1156350 0.3304760 2.4904900 0.6125950 0.4491460 0.9445400 0.3937990 0.2657040 SP 3 1.00 1.2779000 -0.2276060 -0.0175130 0.3975900 0.00144583 0.2445330 0.1600950 1.0927900 0.8049340 SP 1 1.00 0.0556577 1.0000000 1.0000000 D 1 1.00 0.3250000 1.0000000 **** Si 0 S 6 1.00 16115.9000000 0.00195948 2425.5800000 0.01492880 553.8670000 0.07284780 156.3400000 0.24613000 50.0683000 0.48591400 17.0178000 0.32500200 SP 6 1.00 292.7180000 -0.00278094 0.00443826 69.8731000 -0.03571460 0.03266790 22.3363000 -0.11498500 0.13472100 8.1503900 0.09356340 0.32867800 3.1345800 0.60301700 0.44964000 1.2254300 0.41895900 0.26137200 SP 3 1.00 1.7273800 -0.24463000 -0.01779510 0.5729220 0.00431572 0.25353900 0.2221920 1.09818000 0.80066900 SP 1 1.00 0.0778369 1.00000000 1.00000000 D 1 1.00 0.4500000 1.0000000 **** P 0 S 6 1.00 19413.3000000 0.0018516 2909.4200000 0.0142062 661.3640000 0.0699995 185.7590000 0.2400790 59.1943000 0.4847620 20.0310000 0.3352000 SP 6 1.00 339.4780000 -0.00278217 0.00456462 81.0101000 -0.0360499 0.03369360 25.8780000 -0.1166310 0.13975500 9.4522100 0.0968328 0.33936200 3.6656600 0.6144180 0.45092100 1.4674600 0.4037980 0.23858600 SP 3 1.00 2.1562300 -0.2529230 -0.01776530 0.7489970 0.0328517 0.27405800 0.2831450 1.0812500 0.78542100 SP 1 1.00 0.0998317 1.0000000 1.00000000 D 1 1.00 0.5500000 1.0000000 **** S 0 S 6 1.00 21917.1000000 0.0018690 3301.4900000 0.0142300 754.1460000 0.0696960 212.7110000 0.2384870 67.9896000 0.4833070 23.0515000 0.3380740 SP 6 1.00 423.7350000 -0.0023767 0.0040610 100.7100000 -0.0316930 0.0306810 32.1599000 -0.1133170 0.1304520 11.8079000 0.0560900 0.3272050 4.6311000 0.5922550 0.4528510 1.8702500 0.4550060 0.2560420 SP 3 1.00 2.6158400 -0.2503740 -0.0145110 0.9221670 0.0669570 0.3102630 0.3412870 1.0545100 0.7544830 SP 1 1.00 0.1171670 1.0000000 1.0000000 D 1 1.00 0.6500000 1.0000000 **** Cl 0 S 6 1.00 25180.1000000 0.0018330 3780.3500000 0.0140340 860.4740000 0.0690970 242.1450000 0.2374520 77.3349000 0.4830340 26.2470000 0.3398560 SP 6 1.00 491.7650000 -0.0022974 0.0039894 116.9840000 -0.0307140 0.0303180 37.4153000 -0.1125280 0.1298800 13.7834000 0.0450160 0.3279510 5.4521500 0.5893530 0.4535270 2.2258800 0.4652060 0.2521540 SP 3 1.00 3.1864900 -0.2518300 -0.0142990 1.1442700 0.0615890 0.3235720 0.4203770 1.0601800 0.7435070 SP 1 1.00 0.1426570 1.0000000 1.0000000 D 1 1.00 0.7500000 1.0000000 **** Ar 0 S 6 1.00 28348.3000000 0.00182526 4257.6200000 0.01396860 969.8570000 0.06870730 273.2630000 0.23620400 87.3695000 0.48221400 29.6867000 0.34204300 SP 6 1.00 575.8910000 -0.00215972 0.00380665 136.8160000 -0.02907750 0.02923050 43.8098000 -0.11082700 0.12646700 16.2094000 0.02769990 0.32351000 6.4608400 0.57761300 0.45489600 2.6511400 0.48868800 0.25663000 SP 3 1.00 3.8602800 -0.2555920 -0.01591970 1.4137300 0.0378066 0.32464600 0.5166460 1.0805600 0.74399000 SP 1 1.00 0.1738880 1.0000000 1.0000000 D 1 1.00 0.8500000 1.0000000 **** K 0 S 6 1.00 31594.4200000 1.828010E-03 4744.3300000 1.399403E-02 1080.4190000 6.887129E-02 304.2338000 2.369760E-01 97.2458600 4.829040E-01 33.0249500 3.404795E-01 SP 6 1.00 622.7625000 -2.502976E-03 4.094637E-03 147.8839000 -3.315550E-02 3.145199E-02 47.3273500 -1.226387E-01 1.351558E-01 17.5149500 5.353643E-02 3.390500E-01 6.9227220 6.193860E-01 4.629455E-01 2.7682770 4.345878E-01 2.242638E-01 SP 6 1.00 11.8480200 1.277689E-02 -1.221377E-02 4.0792110 2.098767E-01 -6.900537E-03 1.7634810 -3.095274E-03 2.007466E-01 0.7889270 -5.593884E-01 4.281332E-01 0.3503870 -5.134760E-01 3.970156E-01 0.1463440 -6.598035E-02 1.104718E-01 SP 3 1.00 0.7168010 -5.237772E-02 0.0316430 0.2337410 -2.798503E-01 -0.0404616 0.0386750 1.141547E+00 1.0120290 SP 1 1.00 0.0165210 1.000000E+00 1.00000000 D 1 1.00 0.2000000 1.0000000 **** Ca 0 S 6 1.00 35264.8600000 1.813501E-03 5295.5030000 1.388493E-02 1206.0200000 6.836162E-02 339.6839000 2.356188E-01 108.6264000 4.820639E-01 36.9210300 3.429819E-01 SP 6 1.00 706.3096000 2.448225E-03 4.020371E-03 167.8187000 3.241504E-02 3.100601E-02 53.8255800 1.226219E-01 1.337279E-01 20.0163800 -4.316965E-02 3.367983E-01 7.9702790 -6.126995E-01 4.631281E-01 3.2120590 -4.487540E-01 2.257532E-01 SP 6 1.00 14.1951800 1.084500E-02 -1.289621E-02 4.8808280 2.088333E-01 -1.025198E-02 2.1603900 3.150338E-02 1.959781E-01 0.9878990 -5.526518E-01 4.357933E-01 0.4495170 -5.437997E-01 3.996452E-01 0.1873870 -6.669342E-02 9.713636E-02 SP 3 1.00 1.0322710 -4.439720E-02 -0.4298621 0.3811710 -3.284563E-01 0.006935829 0.0651310 1.163010E+00 0.9705933 SP 1 1.00 0.0260100 1.000000E+00 1.00000000 D 1 1.00 0.2000000 1.0000000 **** Sc 0 S 6 1.00 39088.9800000 1.803263E-03 5869.7920000 1.380769E-02 1336.9100000 6.800396E-02 376.6031000 2.347099E-01 120.4679000 4.815690E-01 40.9803200 3.445652E-01 SP 6 1.00 786.2852000 2.451863E-03 4.039530E-03 186.8870000 3.259579E-02 3.122570E-02 60.0093500 1.238242E-01 1.349833E-01 22.2588300 -4.359890E-02 3.424793E-01 8.8851490 -6.177181E-01 4.623113E-01 3.6092110 -4.432823E-01 2.177524E-01 SP 6 1.00 29.8435500 -2.586302E-03 -6.096652E-03 9.5423830 7.188424E-02 -2.628884E-02 4.0567900 2.503260E-01 5.091001E-02 1.7047030 -2.991003E-01 3.798097E-01 0.7062340 -7.446818E-01 5.170883E-01 0.2795360 -1.799776E-01 1.829772E-01 SP 3 1.00 1.0656090 6.482978E-02 -0.2938440 0.4259330 3.253756E-01 0.09235323 0.0763200 -1.170806E+00 0.9847930 SP 1 1.00 0.0295940 1.000000E+00 1.00000000 D 3 1.00 11.1470100 8.747672E-02 2.8210430 3.795635E-01 0.8196200 7.180393E-01 D 1 1.00 0.2214680 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Ti 0 S 6 1.00 43152.9500000 1.791872E-03 6479.5710000 1.372392E-02 1475.6750000 6.762830E-02 415.6991000 2.337642E-01 133.0006000 4.810696E-01 45.2722200 3.462280E-01 SP 6 1.00 874.6826000 2.431008E-03 4.017679E-03 207.9785000 3.233027E-02 3.113966E-02 66.8791800 1.242520E-01 1.349077E-01 24.8734700 -3.903905E-02 3.431672E-01 9.9684410 -6.171789E-01 4.625760E-01 4.0638260 -4.473097E-01 2.154603E-01 SP 6 1.00 33.6436300 -2.940358E-03 -6.311620E-03 10.8756500 7.163103E-02 -2.697638E-02 4.6282250 2.528915E-01 5.316847E-02 1.9501260 -2.966401E-01 3.845549E-01 0.8094520 -7.432215E-01 5.127662E-01 0.3204740 -1.853520E-01 1.811135E-01 SP 3 1.00 1.2241480 6.351465E-02 -0.2112070 0.4842630 3.151404E-01 0.07771998 0.0840960 -1.162595E+00 0.9898214 SP 1 1.00 0.0320360 1.000000E+00 1.00000000 D 3 1.00 13.6908500 8.589418E-02 3.5131540 3.784671E-01 1.0404340 7.161239E-01 D 1 1.00 0.2869620 1.0000000 F 1 1.00 0.8000000 1.0000000 **** V 0 S 6 1.00 47354.3300000 1.784513E-03 7110.7870000 1.366754E-02 1619.5910000 6.736122E-02 456.3379000 2.330552E-01 146.0606000 4.806316E-01 49.7579100 3.474802E-01 SP 6 1.00 968.1484000 2.410599E-03 3.995005E-03 230.2821000 3.207243E-02 3.104061E-02 74.1459100 1.245942E-01 1.347747E-01 27.6410700 -3.482177E-02 3.437279E-01 11.1147500 -6.167374E-01 4.628759E-01 4.5431130 -4.509844E-01 2.135547E-01 SP 6 1.00 37.6405000 -3.233199E-03 -6.494056E-03 12.2823800 7.130744E-02 -2.753453E-02 5.2333660 2.543820E-01 5.516284E-02 2.2089500 -2.933887E-01 3.879672E-01 0.9178800 -7.415695E-01 5.090258E-01 0.3634120 -1.909410E-01 1.803840E-01 SP 3 1.00 1.3927810 6.139703E-02 -0.1891265 0.5439130 3.061130E-01 0.08005453 0.0914760 -1.154890E+00 0.9877399 SP 1 1.00 0.0343120 1.000000E+00 1.00000000 D 3 1.00 16.0502500 8.599899E-02 4.1600630 3.802996E-01 1.2432650 7.127659E-01 D 1 1.00 0.3442770 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Cr 0 S 6 1.00 51789.8100000 1.776182E-03 7776.8490000 1.360476E-02 1771.3850000 6.706925E-02 499.1588000 2.323104E-01 159.7982000 4.802410E-01 54.4702100 3.487653E-01 SP 6 1.00 1064.3280000 2.399669E-03 3.986997E-03 253.2138000 3.194886E-02 3.104662E-02 81.6092400 1.250868E-01 1.350518E-01 30.4819300 -3.221866E-02 3.448865E-01 12.2943900 -6.172284E-01 4.628571E-01 5.0377220 -4.525936E-01 2.110426E-01 SP 6 1.00 41.5629100 -3.454216E-03 -6.722497E-03 13.6762700 7.218428E-02 -2.806471E-02 5.8443900 2.544820E-01 5.820028E-02 2.4716090 -2.934534E-01 3.916988E-01 1.0283080 -7.385455E-01 5.047823E-01 0.4072500 -1.947157E-01 1.790290E-01 SP 3 1.00 1.5714640 0.05892219 -0.1930100 0.6055800 0.2976055 0.0960562 0.0985610 -1.1475060 0.9817609 SP 1 1.00 0.0364590 1.000000E+00 1.0000000 D 3 1.00 18.4193000 8.650816E-02 4.8126610 3.826699E-01 1.4464470 7.093772E-01 D 1 1.00 0.4004130 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Mn 0 S 6 1.00 56347.1400000 1.771580E-03 8460.9430000 1.357081E-02 1927.3250000 6.690605E-02 543.2343000 2.318541E-01 173.9905000 4.799046E-01 59.3600500 3.495737E-01 SP 6 1.00 1165.4120000 2.388751E-03 3.977318E-03 277.3276000 3.181708E-02 3.103112E-02 89.4727800 1.254670E-01 1.351894E-01 33.4825600 -2.955431E-02 3.457387E-01 13.5403700 -6.175160E-01 4.629205E-01 5.5579720 -4.544458E-01 2.090592E-01 SP 6 1.00 45.8353200 -3.665856E-03 -6.887578E-03 15.1877700 7.231971E-02 -2.846816E-02 6.5007100 2.544486E-01 6.031832E-02 2.7515830 -2.910380E-01 3.938961E-01 1.1454040 -7.359860E-01 5.013769E-01 0.4536870 -1.997617E-01 1.792264E-01 SP 3 1.00 1.7579990 0.05628572 -0.5035024 0.6670220 0.2897491 0.2345011 0.1051290 -1.1406530 0.9141257 SP 1 1.00 0.0384180 1.000000E+00 1.00000000 D 3 1.00 20.9435500 8.672702E-02 5.5104860 3.841883E-01 1.6650380 7.069071E-01 D 1 1.00 0.4617330 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Fe 0 S 6 1.00 61132.6200000 1.766111E-03 9179.3420000 1.353038E-02 2090.8570000 6.673128E-02 589.2479000 2.314823E-01 188.7543000 4.797058E-01 64.4462900 3.501976E-01 SP 6 1.00 1259.9800000 2.438014E-03 4.028019E-03 299.8761000 3.224048E-02 3.144647E-02 96.8491700 1.265724E-01 1.368317E-01 36.3102000 -3.139902E-02 3.487236E-01 14.7299600 -6.207593E-01 4.617931E-01 6.0660750 -4.502914E-01 2.043058E-01 SP 6 1.00 50.4348500 -3.873256E-03 -7.017128E-03 16.8392900 7.196598E-02 -2.877660E-02 7.1920860 2.556591E-01 6.181383E-02 3.0534200 -2.882837E-01 3.954946E-01 1.2736430 -7.342822E-01 4.989059E-01 0.5040910 -2.049353E-01 1.791251E-01 SP 3 1.00 1.9503160 0.05694869 -0.4593796 0.7367210 0.2882915 0.2852139 0.1141770 -1.1381590 0.9076485 SP 1 1.00 0.0411480 1.000000E+00 1.00000000 D 3 1.00 23.1499400 8.876935E-02 6.1223680 3.896319E-01 1.8466010 7.014816E-01 D 1 1.00 0.5043610 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Co 0 S 6 1.00 66148.9900000 1.759787E-03 9933.0770000 1.348162E-02 2262.8160000 6.649342E-02 637.9154000 2.307939E-01 204.4122000 4.792919E-01 69.8253800 3.514097E-01 SP 6 1.00 1378.8410000 2.376276E-03 3.971488E-03 328.2694000 3.167450E-02 3.108174E-02 106.0946000 1.262888E-01 1.357439E-01 39.8327500 -2.584552E-02 3.476827E-01 16.1862200 -6.183491E-01 4.626340E-01 6.6677880 -4.567008E-01 2.051632E-01 SP 6 1.00 54.5235500 -3.993004E-03 -7.290772E-03 18.2978300 7.409663E-02 -2.926027E-02 7.8673480 2.542000E-01 6.564150E-02 3.3405340 -2.921657E-01 4.000652E-01 1.3937560 -7.318703E-01 4.950236E-01 0.5513260 -2.040784E-01 1.758240E-01 SP 3 1.00 2.1519470 0.05379843 -0.2165496 0.8110630 0.2759971 0.1240488 0.1210170 -1.1296920 0.9724064 SP 1 1.00 0.0430370 1.000000E+00 1.00000000 D 3 1.00 25.5930600 9.004748E-02 6.8009900 3.931703E-01 2.0516470 6.976844E-01 D 1 1.00 0.5556710 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Ni 0 S 6 1.00 71396.3500000 1.753003E-03 10720.8400000 1.343122E-02 2442.1290000 6.627041E-02 688.4265000 2.302508E-01 220.6153000 4.790186E-01 75.3937300 3.523444E-01 SP 6 1.00 1492.5320000 2.370714E-03 3.967554E-03 355.4013000 3.160566E-02 3.109479E-02 114.9534000 1.266335E-01 1.359517E-01 43.2204300 -2.417037E-02 3.485136E-01 17.5971000 -6.187775E-01 4.625498E-01 7.2577650 -4.576770E-01 2.035186E-01 SP 6 1.00 59.3526100 -4.162002E-03 -7.421452E-03 20.0218100 7.425111E-02 -2.953410E-02 8.6145610 2.541360E-01 6.731852E-02 3.6605310 -2.903477E-01 4.016660E-01 1.5281110 -7.302121E-01 4.926623E-01 0.6040570 -2.076057E-01 1.756893E-01 SP 3 1.00 2.3792760 0.05157888 -0.1887663 0.8858390 0.2707611 0.1015199 0.1285290 -1.1247700 0.9790906 SP 1 1.00 0.0451950 1.000000E+00 1.00000000 D 3 1.00 28.1914700 9.098881E-02 7.5235840 3.958208E-01 2.2712280 6.947154E-01 D 1 1.00 0.6116030 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Cu 0 S 6 1.00 76794.3800000 1.748161E-03 11530.7000000 1.339602E-02 2626.5750000 6.610885E-02 740.4903000 2.298265E-01 237.3528000 4.787675E-01 81.1581800 3.530739E-01 SP 6 1.00 1610.8140000 2.364055E-03 3.963307E-03 383.6367000 3.153635E-02 3.110223E-02 124.1733000 1.269452E-01 1.361350E-01 46.7467800 -2.262840E-02 3.492914E-01 19.0656900 -6.192080E-01 4.624780E-01 7.8715670 -4.585393E-01 2.020102E-01 SP 6 1.00 64.4573200 -4.331075E-03 -7.523725E-03 21.8521200 7.412307E-02 -2.975687E-02 9.4053430 2.542108E-01 6.849654E-02 3.9991680 -2.874843E-01 4.027141E-01 1.6702970 -7.291436E-01 4.908490E-01 0.6596270 -2.113951E-01 1.759268E-01 SP 3 1.00 2.6000880 0.05027577 -0.1702911 0.9630940 0.2650040 0.09310133 0.1361610 -1.1201550 0.9814336 SP 1 1.00 0.0473320 1.000000E+00 1.00000000 D 3 1.00 30.8534100 9.199905E-02 8.2649850 3.985021E-01 2.4953320 6.917897E-01 D 1 1.00 0.6676580 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Zn 0 S 6 1.00 82400.9400000 1.743329E-03 12372.5500000 1.335966E-02 2818.3510000 6.594365E-02 794.5717000 2.294151E-01 254.7232000 4.785453E-01 87.1388000 3.537753E-01 SP 6 1.00 1732.5690000 2.361459E-03 3.963125E-03 412.7149000 3.150177E-02 3.113411E-02 133.6780000 1.272774E-01 1.363931E-01 50.3858500 -2.145928E-02 3.501266E-01 20.5835800 -6.197652E-01 4.623179E-01 8.5059400 -4.590180E-01 2.004995E-01 SP 6 1.00 69.3649200 -4.440098E-03 -7.689262E-03 23.6208200 7.505253E-02 -2.997982E-02 10.1847100 2.533111E-01 7.082411E-02 4.3340820 -2.881897E-01 4.046141E-01 1.8109180 -7.267052E-01 4.882325E-01 0.7148410 -2.133439E-01 1.751970E-01 SP 3 1.00 2.8238420 0.04898543 -0.1586763 1.0395430 0.2592793 0.08379327 0.1432640 -1.1157110 0.9840547 SP 1 1.00 0.0492960 1.000000E+00 1.00000000 D 3 1.00 33.7076400 9.262648E-02 9.0611060 4.002980E-01 2.7383830 6.896608E-01 D 1 1.00 0.7302940 1.0000000 F 1 1.00 0.8000000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/6-31g*.g94000066400000000000000000001074541303576675600171070ustar00rootroot00000000000000! 6-31G* EMSL Basis Set Exchange Library 4/12/14 5:25 ! Elements References ! -------- ---------- ! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, ! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. ! Pople, J. Chem. Phys. 62, 2921 (1975). ! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, ! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) ! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) ! Note: He and Ne are unpublished basis sets taken from the Gaussian ! program ! ! Elements References ! -------- ---------- ! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). ! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. ! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). ! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) ! ! Note: He and Ne are unpublished basis sets taken from Gaussian. ! **** H 0 S 3 1.00 18.7311370 0.03349460 2.8253937 0.23472695 0.6401217 0.81375733 S 1 1.00 0.1612778 1.0000000 **** He 0 S 3 1.00 38.4216340 0.0237660 5.7780300 0.1546790 1.2417740 0.4696300 S 1 1.00 0.2979640 1.0000000 **** Li 0 S 6 1.00 642.4189200 0.0021426 96.7985150 0.0162089 22.0911210 0.0773156 6.2010703 0.2457860 1.9351177 0.4701890 0.6367358 0.3454708 SP 3 1.00 2.3249184 -0.0350917 0.0089415 0.6324306 -0.1912328 0.1410095 0.0790534 1.0839878 0.9453637 SP 1 1.00 0.0359620 1.0000000 1.0000000 D 1 1.00 0.2000000 1.0000000 **** Be 0 S 6 1.00 1264.5857000 0.0019448 189.9368100 0.0148351 43.1590890 0.0720906 12.0986630 0.2371542 3.8063232 0.4691987 1.2728903 0.3565202 SP 3 1.00 3.1964631 -0.1126487 0.0559802 0.7478133 -0.2295064 0.2615506 0.2199663 1.1869167 0.7939723 SP 1 1.00 0.0823099 1.0000000 1.0000000 D 1 1.00 0.4000000 1.0000000 **** B 0 S 6 1.00 2068.8823000 0.0018663 310.6495700 0.0142515 70.6830330 0.0695516 19.8610800 0.2325729 6.2993048 0.4670787 2.1270270 0.3634314 SP 3 1.00 4.7279710 -0.1303938 0.0745976 1.1903377 -0.1307889 0.3078467 0.3594117 1.1309444 0.7434568 SP 1 1.00 0.1267512 1.0000000 1.0000000 D 1 1.00 0.6000000 1.0000000 **** C 0 S 6 1.00 3047.5249000 0.0018347 457.3695100 0.0140373 103.9486900 0.0688426 29.2101550 0.2321844 9.2866630 0.4679413 3.1639270 0.3623120 SP 3 1.00 7.8682724 -0.1193324 0.0689991 1.8812885 -0.1608542 0.3164240 0.5442493 1.1434564 0.7443083 SP 1 1.00 0.1687144 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** N 0 S 6 1.00 4173.5110000 0.0018348 627.4579000 0.0139950 142.9021000 0.0685870 40.2343300 0.2322410 12.8202100 0.4690700 4.3904370 0.3604550 SP 3 1.00 11.6263580 -0.1149610 0.0675800 2.7162800 -0.1691180 0.3239070 0.7722180 1.1458520 0.7408950 SP 1 1.00 0.2120313 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** O 0 S 6 1.00 5484.6717000 0.0018311 825.2349500 0.0139501 188.0469600 0.0684451 52.9645000 0.2327143 16.8975700 0.4701930 5.7996353 0.3585209 SP 3 1.00 15.5396160 -0.1107775 0.0708743 3.5999336 -0.1480263 0.3397528 1.0137618 1.1307670 0.7271586 SP 1 1.00 0.2700058 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** F 0 S 6 1.00 7001.7130900 0.0018196169 1051.3660900 0.0139160796 239.2856900 0.0684053245 67.3974453 0.233185760 21.5199573 0.471267439 7.40310130 0.356618546 SP 3 1.00 20.8479528 -0.108506975 0.0716287243 4.80830834 -0.146451658 0.3459121030 1.34406986 1.128688580 0.7224699570 SP 1 1.00 0.358151393 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** Ne 0 S 6 1.00 8425.8515300 0.0018843481 1268.5194000 0.0143368994 289.6214140 0.0701096233 81.8590040 0.2373732660 26.2515079 0.4730071260 9.09472051 0.3484012410 SP 3 1.00 26.5321310 -0.107118287 0.0719095885 6.10175501 -0.146163821 0.3495133720 1.69627153 1.127773500 0.7199405120 SP 1 1.00 0.44581870 1.0000000 1.0000000 D 1 1.00 0.8000000 1.0000000 **** Na 0 S 6 1.00 9993.2000000 0.0019377 1499.8900000 0.0148070 341.9510000 0.0727060 94.6797000 0.2526290 29.7345000 0.4932420 10.0063000 0.3131690 SP 6 1.00 150.9630000 -0.0035421 0.0050017 35.5878000 -0.0439590 0.0355110 11.1683000 -0.1097521 0.1428250 3.9020100 0.1873980 0.3386200 1.3817700 0.6466990 0.4515790 0.4663820 0.3060580 0.2732710 SP 3 1.00 0.4979660 -0.2485030 -0.0230230 0.0843530 -0.1317040 0.9503590 0.0666350 1.2335200 0.0598580 SP 1 1.00 0.0259544 1.0000000 1.0000000 D 1 1.00 0.1750000 1.0000000 **** Mg 0 S 6 1.00 11722.8000000 0.0019778 1759.9300000 0.0151140 400.8460000 0.0739110 112.8070000 0.2491910 35.9997000 0.4879280 12.1828000 0.3196620 SP 6 1.00 189.1800000 -0.0032372 0.0049281 45.2119000 -0.0410080 0.0349890 14.3563000 -0.1126000 0.1407250 5.1388600 0.1486330 0.3336420 1.9065200 0.6164970 0.4449400 0.7058870 0.3648290 0.2692540 SP 3 1.00 0.9293400 -0.2122900 -0.0224190 0.2690350 -0.1079850 0.1922700 0.1173790 1.1758400 0.8461810 SP 1 1.00 0.0421061 1.0000000 1.0000000 D 1 1.00 0.1750000 1.0000000 **** Al 0 S 6 1.00 13983.1000000 0.00194267 2098.7500000 0.0148599 477.7050000 0.0728494 134.3600000 0.2468300 42.8709000 0.4872580 14.5189000 0.3234960 SP 6 1.00 239.6680000 -0.00292619 0.00460285 57.4419000 -0.0374080 0.0331990 18.2859000 -0.1144870 0.1362820 6.5991400 0.1156350 0.3304760 2.4904900 0.6125950 0.4491460 0.9445400 0.3937990 0.2657040 SP 3 1.00 1.2779000 -0.2276060 -0.0175130 0.3975900 0.00144583 0.2445330 0.1600950 1.0927900 0.8049340 SP 1 1.00 0.0556577 1.0000000 1.0000000 D 1 1.00 0.3250000 1.0000000 **** Si 0 S 6 1.00 16115.9000000 0.00195948 2425.5800000 0.01492880 553.8670000 0.07284780 156.3400000 0.24613000 50.0683000 0.48591400 17.0178000 0.32500200 SP 6 1.00 292.7180000 -0.00278094 0.00443826 69.8731000 -0.03571460 0.03266790 22.3363000 -0.11498500 0.13472100 8.1503900 0.09356340 0.32867800 3.1345800 0.60301700 0.44964000 1.2254300 0.41895900 0.26137200 SP 3 1.00 1.7273800 -0.24463000 -0.01779510 0.5729220 0.00431572 0.25353900 0.2221920 1.09818000 0.80066900 SP 1 1.00 0.0778369 1.00000000 1.00000000 D 1 1.00 0.4500000 1.0000000 **** P 0 S 6 1.00 19413.3000000 0.0018516 2909.4200000 0.0142062 661.3640000 0.0699995 185.7590000 0.2400790 59.1943000 0.4847620 20.0310000 0.3352000 SP 6 1.00 339.4780000 -0.00278217 0.00456462 81.0101000 -0.0360499 0.03369360 25.8780000 -0.1166310 0.13975500 9.4522100 0.0968328 0.33936200 3.6656600 0.6144180 0.45092100 1.4674600 0.4037980 0.23858600 SP 3 1.00 2.1562300 -0.2529230 -0.01776530 0.7489970 0.0328517 0.27405800 0.2831450 1.0812500 0.78542100 SP 1 1.00 0.0998317 1.0000000 1.00000000 D 1 1.00 0.5500000 1.0000000 **** S 0 S 6 1.00 21917.1000000 0.0018690 3301.4900000 0.0142300 754.1460000 0.0696960 212.7110000 0.2384870 67.9896000 0.4833070 23.0515000 0.3380740 SP 6 1.00 423.7350000 -0.0023767 0.0040610 100.7100000 -0.0316930 0.0306810 32.1599000 -0.1133170 0.1304520 11.8079000 0.0560900 0.3272050 4.6311000 0.5922550 0.4528510 1.8702500 0.4550060 0.2560420 SP 3 1.00 2.6158400 -0.2503740 -0.0145110 0.9221670 0.0669570 0.3102630 0.3412870 1.0545100 0.7544830 SP 1 1.00 0.1171670 1.0000000 1.0000000 D 1 1.00 0.6500000 1.0000000 **** Cl 0 S 6 1.00 25180.1000000 0.0018330 3780.3500000 0.0140340 860.4740000 0.0690970 242.1450000 0.2374520 77.3349000 0.4830340 26.2470000 0.3398560 SP 6 1.00 491.7650000 -0.0022974 0.0039894 116.9840000 -0.0307140 0.0303180 37.4153000 -0.1125280 0.1298800 13.7834000 0.0450160 0.3279510 5.4521500 0.5893530 0.4535270 2.2258800 0.4652060 0.2521540 SP 3 1.00 3.1864900 -0.2518300 -0.0142990 1.1442700 0.0615890 0.3235720 0.4203770 1.0601800 0.7435070 SP 1 1.00 0.1426570 1.0000000 1.0000000 D 1 1.00 0.7500000 1.0000000 **** Ar 0 S 6 1.00 28348.3000000 0.00182526 4257.6200000 0.01396860 969.8570000 0.06870730 273.2630000 0.23620400 87.3695000 0.48221400 29.6867000 0.34204300 SP 6 1.00 575.8910000 -0.00215972 0.00380665 136.8160000 -0.02907750 0.02923050 43.8098000 -0.11082700 0.12646700 16.2094000 0.02769990 0.32351000 6.4608400 0.57761300 0.45489600 2.6511400 0.48868800 0.25663000 SP 3 1.00 3.8602800 -0.2555920 -0.01591970 1.4137300 0.0378066 0.32464600 0.5166460 1.0805600 0.74399000 SP 1 1.00 0.1738880 1.0000000 1.0000000 D 1 1.00 0.8500000 1.0000000 **** K 0 S 6 1.00 31594.4200000 1.828010E-03 4744.3300000 1.399403E-02 1080.4190000 6.887129E-02 304.2338000 2.369760E-01 97.2458600 4.829040E-01 33.0249500 3.404795E-01 SP 6 1.00 622.7625000 -2.502976E-03 4.094637E-03 147.8839000 -3.315550E-02 3.145199E-02 47.3273500 -1.226387E-01 1.351558E-01 17.5149500 5.353643E-02 3.390500E-01 6.9227220 6.193860E-01 4.629455E-01 2.7682770 4.345878E-01 2.242638E-01 SP 6 1.00 11.8480200 1.277689E-02 -1.221377E-02 4.0792110 2.098767E-01 -6.900537E-03 1.7634810 -3.095274E-03 2.007466E-01 0.7889270 -5.593884E-01 4.281332E-01 0.3503870 -5.134760E-01 3.970156E-01 0.1463440 -6.598035E-02 1.104718E-01 SP 3 1.00 0.7168010 -5.237772E-02 0.0316430 0.2337410 -2.798503E-01 -0.0404616 0.0386750 1.141547E+00 1.0120290 SP 1 1.00 0.0165210 1.000000E+00 1.00000000 D 1 1.00 0.2000000 1.0000000 **** Ca 0 S 6 1.00 35264.8600000 1.813501E-03 5295.5030000 1.388493E-02 1206.0200000 6.836162E-02 339.6839000 2.356188E-01 108.6264000 4.820639E-01 36.9210300 3.429819E-01 SP 6 1.00 706.3096000 2.448225E-03 4.020371E-03 167.8187000 3.241504E-02 3.100601E-02 53.8255800 1.226219E-01 1.337279E-01 20.0163800 -4.316965E-02 3.367983E-01 7.9702790 -6.126995E-01 4.631281E-01 3.2120590 -4.487540E-01 2.257532E-01 SP 6 1.00 14.1951800 1.084500E-02 -1.289621E-02 4.8808280 2.088333E-01 -1.025198E-02 2.1603900 3.150338E-02 1.959781E-01 0.9878990 -5.526518E-01 4.357933E-01 0.4495170 -5.437997E-01 3.996452E-01 0.1873870 -6.669342E-02 9.713636E-02 SP 3 1.00 1.0322710 -4.439720E-02 -0.4298621 0.3811710 -3.284563E-01 0.006935829 0.0651310 1.163010E+00 0.9705933 SP 1 1.00 0.0260100 1.000000E+00 1.00000000 D 1 1.00 0.2000000 1.0000000 **** Sc 0 S 6 1.00 39088.9800000 1.803263E-03 5869.7920000 1.380769E-02 1336.9100000 6.800396E-02 376.6031000 2.347099E-01 120.4679000 4.815690E-01 40.9803200 3.445652E-01 SP 6 1.00 786.2852000 2.451863E-03 4.039530E-03 186.8870000 3.259579E-02 3.122570E-02 60.0093500 1.238242E-01 1.349833E-01 22.2588300 -4.359890E-02 3.424793E-01 8.8851490 -6.177181E-01 4.623113E-01 3.6092110 -4.432823E-01 2.177524E-01 SP 6 1.00 29.8435500 -2.586302E-03 -6.096652E-03 9.5423830 7.188424E-02 -2.628884E-02 4.0567900 2.503260E-01 5.091001E-02 1.7047030 -2.991003E-01 3.798097E-01 0.7062340 -7.446818E-01 5.170883E-01 0.2795360 -1.799776E-01 1.829772E-01 SP 3 1.00 1.0656090 6.482978E-02 -0.2938440 0.4259330 3.253756E-01 0.09235323 0.0763200 -1.170806E+00 0.9847930 SP 1 1.00 0.0295940 1.000000E+00 1.00000000 D 3 1.00 11.1470100 8.747672E-02 2.8210430 3.795635E-01 0.8196200 7.180393E-01 D 1 1.00 0.2214680 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Ti 0 S 6 1.00 43152.9500000 1.791872E-03 6479.5710000 1.372392E-02 1475.6750000 6.762830E-02 415.6991000 2.337642E-01 133.0006000 4.810696E-01 45.2722200 3.462280E-01 SP 6 1.00 874.6826000 2.431008E-03 4.017679E-03 207.9785000 3.233027E-02 3.113966E-02 66.8791800 1.242520E-01 1.349077E-01 24.8734700 -3.903905E-02 3.431672E-01 9.9684410 -6.171789E-01 4.625760E-01 4.0638260 -4.473097E-01 2.154603E-01 SP 6 1.00 33.6436300 -2.940358E-03 -6.311620E-03 10.8756500 7.163103E-02 -2.697638E-02 4.6282250 2.528915E-01 5.316847E-02 1.9501260 -2.966401E-01 3.845549E-01 0.8094520 -7.432215E-01 5.127662E-01 0.3204740 -1.853520E-01 1.811135E-01 SP 3 1.00 1.2241480 6.351465E-02 -0.2112070 0.4842630 3.151404E-01 0.07771998 0.0840960 -1.162595E+00 0.9898214 SP 1 1.00 0.0320360 1.000000E+00 1.00000000 D 3 1.00 13.6908500 8.589418E-02 3.5131540 3.784671E-01 1.0404340 7.161239E-01 D 1 1.00 0.2869620 1.0000000 F 1 1.00 0.8000000 1.0000000 **** V 0 S 6 1.00 47354.3300000 1.784513E-03 7110.7870000 1.366754E-02 1619.5910000 6.736122E-02 456.3379000 2.330552E-01 146.0606000 4.806316E-01 49.7579100 3.474802E-01 SP 6 1.00 968.1484000 2.410599E-03 3.995005E-03 230.2821000 3.207243E-02 3.104061E-02 74.1459100 1.245942E-01 1.347747E-01 27.6410700 -3.482177E-02 3.437279E-01 11.1147500 -6.167374E-01 4.628759E-01 4.5431130 -4.509844E-01 2.135547E-01 SP 6 1.00 37.6405000 -3.233199E-03 -6.494056E-03 12.2823800 7.130744E-02 -2.753453E-02 5.2333660 2.543820E-01 5.516284E-02 2.2089500 -2.933887E-01 3.879672E-01 0.9178800 -7.415695E-01 5.090258E-01 0.3634120 -1.909410E-01 1.803840E-01 SP 3 1.00 1.3927810 6.139703E-02 -0.1891265 0.5439130 3.061130E-01 0.08005453 0.0914760 -1.154890E+00 0.9877399 SP 1 1.00 0.0343120 1.000000E+00 1.00000000 D 3 1.00 16.0502500 8.599899E-02 4.1600630 3.802996E-01 1.2432650 7.127659E-01 D 1 1.00 0.3442770 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Cr 0 S 6 1.00 51789.8100000 1.776182E-03 7776.8490000 1.360476E-02 1771.3850000 6.706925E-02 499.1588000 2.323104E-01 159.7982000 4.802410E-01 54.4702100 3.487653E-01 SP 6 1.00 1064.3280000 2.399669E-03 3.986997E-03 253.2138000 3.194886E-02 3.104662E-02 81.6092400 1.250868E-01 1.350518E-01 30.4819300 -3.221866E-02 3.448865E-01 12.2943900 -6.172284E-01 4.628571E-01 5.0377220 -4.525936E-01 2.110426E-01 SP 6 1.00 41.5629100 -3.454216E-03 -6.722497E-03 13.6762700 7.218428E-02 -2.806471E-02 5.8443900 2.544820E-01 5.820028E-02 2.4716090 -2.934534E-01 3.916988E-01 1.0283080 -7.385455E-01 5.047823E-01 0.4072500 -1.947157E-01 1.790290E-01 SP 3 1.00 1.5714640 0.05892219 -0.1930100 0.6055800 0.2976055 0.0960562 0.0985610 -1.1475060 0.9817609 SP 1 1.00 0.0364590 1.000000E+00 1.0000000 D 3 1.00 18.4193000 8.650816E-02 4.8126610 3.826699E-01 1.4464470 7.093772E-01 D 1 1.00 0.4004130 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Mn 0 S 6 1.00 56347.1400000 1.771580E-03 8460.9430000 1.357081E-02 1927.3250000 6.690605E-02 543.2343000 2.318541E-01 173.9905000 4.799046E-01 59.3600500 3.495737E-01 SP 6 1.00 1165.4120000 2.388751E-03 3.977318E-03 277.3276000 3.181708E-02 3.103112E-02 89.4727800 1.254670E-01 1.351894E-01 33.4825600 -2.955431E-02 3.457387E-01 13.5403700 -6.175160E-01 4.629205E-01 5.5579720 -4.544458E-01 2.090592E-01 SP 6 1.00 45.8353200 -3.665856E-03 -6.887578E-03 15.1877700 7.231971E-02 -2.846816E-02 6.5007100 2.544486E-01 6.031832E-02 2.7515830 -2.910380E-01 3.938961E-01 1.1454040 -7.359860E-01 5.013769E-01 0.4536870 -1.997617E-01 1.792264E-01 SP 3 1.00 1.7579990 0.05628572 -0.5035024 0.6670220 0.2897491 0.2345011 0.1051290 -1.1406530 0.9141257 SP 1 1.00 0.0384180 1.000000E+00 1.00000000 D 3 1.00 20.9435500 8.672702E-02 5.5104860 3.841883E-01 1.6650380 7.069071E-01 D 1 1.00 0.4617330 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Fe 0 S 6 1.00 61132.6200000 1.766111E-03 9179.3420000 1.353038E-02 2090.8570000 6.673128E-02 589.2479000 2.314823E-01 188.7543000 4.797058E-01 64.4462900 3.501976E-01 SP 6 1.00 1259.9800000 2.438014E-03 4.028019E-03 299.8761000 3.224048E-02 3.144647E-02 96.8491700 1.265724E-01 1.368317E-01 36.3102000 -3.139902E-02 3.487236E-01 14.7299600 -6.207593E-01 4.617931E-01 6.0660750 -4.502914E-01 2.043058E-01 SP 6 1.00 50.4348500 -3.873256E-03 -7.017128E-03 16.8392900 7.196598E-02 -2.877660E-02 7.1920860 2.556591E-01 6.181383E-02 3.0534200 -2.882837E-01 3.954946E-01 1.2736430 -7.342822E-01 4.989059E-01 0.5040910 -2.049353E-01 1.791251E-01 SP 3 1.00 1.9503160 0.05694869 -0.4593796 0.7367210 0.2882915 0.2852139 0.1141770 -1.1381590 0.9076485 SP 1 1.00 0.0411480 1.000000E+00 1.00000000 D 3 1.00 23.1499400 8.876935E-02 6.1223680 3.896319E-01 1.8466010 7.014816E-01 D 1 1.00 0.5043610 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Co 0 S 6 1.00 66148.9900000 1.759787E-03 9933.0770000 1.348162E-02 2262.8160000 6.649342E-02 637.9154000 2.307939E-01 204.4122000 4.792919E-01 69.8253800 3.514097E-01 SP 6 1.00 1378.8410000 2.376276E-03 3.971488E-03 328.2694000 3.167450E-02 3.108174E-02 106.0946000 1.262888E-01 1.357439E-01 39.8327500 -2.584552E-02 3.476827E-01 16.1862200 -6.183491E-01 4.626340E-01 6.6677880 -4.567008E-01 2.051632E-01 SP 6 1.00 54.5235500 -3.993004E-03 -7.290772E-03 18.2978300 7.409663E-02 -2.926027E-02 7.8673480 2.542000E-01 6.564150E-02 3.3405340 -2.921657E-01 4.000652E-01 1.3937560 -7.318703E-01 4.950236E-01 0.5513260 -2.040784E-01 1.758240E-01 SP 3 1.00 2.1519470 0.05379843 -0.2165496 0.8110630 0.2759971 0.1240488 0.1210170 -1.1296920 0.9724064 SP 1 1.00 0.0430370 1.000000E+00 1.00000000 D 3 1.00 25.5930600 9.004748E-02 6.8009900 3.931703E-01 2.0516470 6.976844E-01 D 1 1.00 0.5556710 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Ni 0 S 6 1.00 71396.3500000 1.753003E-03 10720.8400000 1.343122E-02 2442.1290000 6.627041E-02 688.4265000 2.302508E-01 220.6153000 4.790186E-01 75.3937300 3.523444E-01 SP 6 1.00 1492.5320000 2.370714E-03 3.967554E-03 355.4013000 3.160566E-02 3.109479E-02 114.9534000 1.266335E-01 1.359517E-01 43.2204300 -2.417037E-02 3.485136E-01 17.5971000 -6.187775E-01 4.625498E-01 7.2577650 -4.576770E-01 2.035186E-01 SP 6 1.00 59.3526100 -4.162002E-03 -7.421452E-03 20.0218100 7.425111E-02 -2.953410E-02 8.6145610 2.541360E-01 6.731852E-02 3.6605310 -2.903477E-01 4.016660E-01 1.5281110 -7.302121E-01 4.926623E-01 0.6040570 -2.076057E-01 1.756893E-01 SP 3 1.00 2.3792760 0.05157888 -0.1887663 0.8858390 0.2707611 0.1015199 0.1285290 -1.1247700 0.9790906 SP 1 1.00 0.0451950 1.000000E+00 1.00000000 D 3 1.00 28.1914700 9.098881E-02 7.5235840 3.958208E-01 2.2712280 6.947154E-01 D 1 1.00 0.6116030 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Cu 0 S 6 1.00 76794.3800000 1.748161E-03 11530.7000000 1.339602E-02 2626.5750000 6.610885E-02 740.4903000 2.298265E-01 237.3528000 4.787675E-01 81.1581800 3.530739E-01 SP 6 1.00 1610.8140000 2.364055E-03 3.963307E-03 383.6367000 3.153635E-02 3.110223E-02 124.1733000 1.269452E-01 1.361350E-01 46.7467800 -2.262840E-02 3.492914E-01 19.0656900 -6.192080E-01 4.624780E-01 7.8715670 -4.585393E-01 2.020102E-01 SP 6 1.00 64.4573200 -4.331075E-03 -7.523725E-03 21.8521200 7.412307E-02 -2.975687E-02 9.4053430 2.542108E-01 6.849654E-02 3.9991680 -2.874843E-01 4.027141E-01 1.6702970 -7.291436E-01 4.908490E-01 0.6596270 -2.113951E-01 1.759268E-01 SP 3 1.00 2.6000880 0.05027577 -0.1702911 0.9630940 0.2650040 0.09310133 0.1361610 -1.1201550 0.9814336 SP 1 1.00 0.0473320 1.000000E+00 1.00000000 D 3 1.00 30.8534100 9.199905E-02 8.2649850 3.985021E-01 2.4953320 6.917897E-01 D 1 1.00 0.6676580 1.0000000 F 1 1.00 0.8000000 1.0000000 **** Zn 0 S 6 1.00 82400.9400000 1.743329E-03 12372.5500000 1.335966E-02 2818.3510000 6.594365E-02 794.5717000 2.294151E-01 254.7232000 4.785453E-01 87.1388000 3.537753E-01 SP 6 1.00 1732.5690000 2.361459E-03 3.963125E-03 412.7149000 3.150177E-02 3.113411E-02 133.6780000 1.272774E-01 1.363931E-01 50.3858500 -2.145928E-02 3.501266E-01 20.5835800 -6.197652E-01 4.623179E-01 8.5059400 -4.590180E-01 2.004995E-01 SP 6 1.00 69.3649200 -4.440098E-03 -7.689262E-03 23.6208200 7.505253E-02 -2.997982E-02 10.1847100 2.533111E-01 7.082411E-02 4.3340820 -2.881897E-01 4.046141E-01 1.8109180 -7.267052E-01 4.882325E-01 0.7148410 -2.133439E-01 1.751970E-01 SP 3 1.00 2.8238420 0.04898543 -0.1586763 1.0395430 0.2592793 0.08379327 0.1432640 -1.1157110 0.9840547 SP 1 1.00 0.0492960 1.000000E+00 1.00000000 D 3 1.00 33.7076400 9.262648E-02 9.0611060 4.002980E-01 2.7383830 6.896608E-01 D 1 1.00 0.7302940 1.0000000 F 1 1.00 0.8000000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/6-31g.g94000066400000000000000000001032161303576675600170250ustar00rootroot00000000000000! 6-31G EMSL Basis Set Exchange Library 30/12/14 11:53 ! Elements References ! -------- ---------- ! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, ! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. ! Pople, J. Chem. Phys. 62, 2921 (1975). ! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, ! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) ! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) ! Note: He and Ne are unpublished basis sets taken from the Gaussian ! program ! **** H 0 S 3 1.00 18.7311370 0.03349460 2.8253937 0.23472695 0.6401217 0.81375733 S 1 1.00 0.1612778 1.0000000 **** He 0 S 3 1.00 38.4216340 0.0237660 5.7780300 0.1546790 1.2417740 0.4696300 S 1 1.00 0.2979640 1.0000000 **** Li 0 S 6 1.00 642.4189200 0.0021426 96.7985150 0.0162089 22.0911210 0.0773156 6.2010703 0.2457860 1.9351177 0.4701890 0.6367358 0.3454708 SP 3 1.00 2.3249184 -0.0350917 0.0089415 0.6324306 -0.1912328 0.1410095 0.0790534 1.0839878 0.9453637 SP 1 1.00 0.0359620 1.0000000 1.0000000 **** Be 0 S 6 1.00 1264.5857000 0.0019448 189.9368100 0.0148351 43.1590890 0.0720906 12.0986630 0.2371542 3.8063232 0.4691987 1.2728903 0.3565202 SP 3 1.00 3.1964631 -0.1126487 0.0559802 0.7478133 -0.2295064 0.2615506 0.2199663 1.1869167 0.7939723 SP 1 1.00 0.0823099 1.0000000 1.0000000 **** B 0 S 6 1.00 2068.8823000 0.0018663 310.6495700 0.0142515 70.6830330 0.0695516 19.8610800 0.2325729 6.2993048 0.4670787 2.1270270 0.3634314 SP 3 1.00 4.7279710 -0.1303938 0.0745976 1.1903377 -0.1307889 0.3078467 0.3594117 1.1309444 0.7434568 SP 1 1.00 0.1267512 1.0000000 1.0000000 **** C 0 S 6 1.00 3047.5249000 0.0018347 457.3695100 0.0140373 103.9486900 0.0688426 29.2101550 0.2321844 9.2866630 0.4679413 3.1639270 0.3623120 SP 3 1.00 7.8682724 -0.1193324 0.0689991 1.8812885 -0.1608542 0.3164240 0.5442493 1.1434564 0.7443083 SP 1 1.00 0.1687144 1.0000000 1.0000000 **** N 0 S 6 1.00 4173.5110000 0.0018348 627.4579000 0.0139950 142.9021000 0.0685870 40.2343300 0.2322410 12.8202100 0.4690700 4.3904370 0.3604550 SP 3 1.00 11.6263580 -0.1149610 0.0675800 2.7162800 -0.1691180 0.3239070 0.7722180 1.1458520 0.7408950 SP 1 1.00 0.2120313 1.0000000 1.0000000 **** O 0 S 6 1.00 5484.6717000 0.0018311 825.2349500 0.0139501 188.0469600 0.0684451 52.9645000 0.2327143 16.8975700 0.4701930 5.7996353 0.3585209 SP 3 1.00 15.5396160 -0.1107775 0.0708743 3.5999336 -0.1480263 0.3397528 1.0137618 1.1307670 0.7271586 SP 1 1.00 0.2700058 1.0000000 1.0000000 **** F 0 S 6 1.00 7001.7130900 0.0018196169 1051.3660900 0.0139160796 239.2856900 0.0684053245 67.3974453 0.233185760 21.5199573 0.471267439 7.40310130 0.356618546 SP 3 1.00 20.8479528 -0.108506975 0.0716287243 4.80830834 -0.146451658 0.3459121030 1.34406986 1.128688580 0.7224699570 SP 1 1.00 0.358151393 1.0000000 1.0000000 **** Ne 0 S 6 1.00 8425.8515300 0.0018843481 1268.5194000 0.0143368994 289.6214140 0.0701096233 81.8590040 0.2373732660 26.2515079 0.4730071260 9.09472051 0.3484012410 SP 3 1.00 26.5321310 -0.107118287 0.0719095885 6.10175501 -0.146163821 0.3495133720 1.69627153 1.127773500 0.7199405120 SP 1 1.00 0.44581870 1.0000000 1.0000000 **** Na 0 S 6 1.00 9993.2000000 0.0019377 1499.8900000 0.0148070 341.9510000 0.0727060 94.6797000 0.2526290 29.7345000 0.4932420 10.0063000 0.3131690 SP 6 1.00 150.9630000 -0.0035421 0.0050017 35.5878000 -0.0439590 0.0355110 11.1683000 -0.1097521 0.1428250 3.9020100 0.1873980 0.3386200 1.3817700 0.6466990 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1.00 7.207158000000e+00 1.000000000000e+00 P 1 1.00 2.187849000000e+00 1.000000000000e+00 P 1 1.00 1.368245000000e+00 1.000000000000e+00 P 1 1.00 3.834364000000e-01 1.000000000000e+00 P 1 1.00 3.993457000000e-02 1.000000000000e+00 D 1 1.00 1.006541000000e+01 1.000000000000e+00 D 1 1.00 4.141608000000e+00 1.000000000000e+00 D 1 1.00 9.188207000000e-01 1.000000000000e+00 D 1 1.00 2.559088000000e-01 1.000000000000e+00 F 1 1.00 2.919056000000e+00 1.000000000000e+00 F 1 1.00 5.155121000000e-01 1.000000000000e+00 F 1 1.00 2.244168000000e-01 1.000000000000e+00 G 1 1.00 6.519087000000e-01 1.000000000000e+00 G 1 1.00 3.176700000000e-01 1.000000000000e+00 **** P 0 S 1 1.00 8.232440000000e+00 1.000000000000e+00 S 1 1.00 1.403430000000e+00 1.000000000000e+00 S 1 1.00 3.101869000000e-01 1.000000000000e+00 S 1 1.00 6.604274000000e-02 1.000000000000e+00 P 1 1.00 9.677877000000e+00 1.000000000000e+00 P 1 1.00 2.525370000000e+00 1.000000000000e+00 P 1 1.00 1.201306000000e+00 1.000000000000e+00 P 1 1.00 3.966696000000e-01 1.000000000000e+00 P 1 1.00 4.599691000000e-02 1.000000000000e+00 D 1 1.00 1.364866000000e+01 1.000000000000e+00 D 1 1.00 4.667881000000e+00 1.000000000000e+00 D 1 1.00 2.079338000000e+00 1.000000000000e+00 D 1 1.00 3.266953000000e-01 1.000000000000e+00 F 1 1.00 4.252536000000e+00 1.000000000000e+00 F 1 1.00 6.887659000000e-01 1.000000000000e+00 F 1 1.00 3.019802000000e-01 1.000000000000e+00 G 1 1.00 8.484669000000e-01 1.000000000000e+00 G 1 1.00 4.037328000000e-01 1.000000000000e+00 **** S 0 S 1 1.00 7.154448000000e+00 1.000000000000e+00 S 1 1.00 1.705679000000e+00 1.000000000000e+00 S 1 1.00 3.879646000000e-01 1.000000000000e+00 S 1 1.00 7.994920000000e-02 1.000000000000e+00 P 1 1.00 1.234307000000e+01 1.000000000000e+00 P 1 1.00 3.496947000000e+00 1.000000000000e+00 P 1 1.00 1.630397000000e+00 1.000000000000e+00 P 1 1.00 5.394127000000e-01 1.000000000000e+00 P 1 1.00 5.646997000000e-02 1.000000000000e+00 D 1 1.00 1.929014000000e+01 1.000000000000e+00 D 1 1.00 7.371754000000e+00 1.000000000000e+00 D 1 1.00 1.876286000000e+00 1.000000000000e+00 D 1 1.00 4.365223000000e-01 1.000000000000e+00 F 1 1.00 5.439897000000e+00 1.000000000000e+00 F 1 1.00 8.572979000000e-01 1.000000000000e+00 F 1 1.00 3.723605000000e-01 1.000000000000e+00 G 1 1.00 1.051297000000e+00 1.000000000000e+00 G 1 1.00 4.871735000000e-01 1.000000000000e+00 **** Cl 0 S 1 1.00 7.615912000000e+00 1.000000000000e+00 S 1 1.00 1.700931000000e+00 1.000000000000e+00 S 1 1.00 4.736954000000e-01 1.000000000000e+00 S 1 1.00 1.084977000000e-01 1.000000000000e+00 P 1 1.00 1.383896000000e+01 1.000000000000e+00 P 1 1.00 4.170520000000e+00 1.000000000000e+00 P 1 1.00 1.962492000000e+00 1.000000000000e+00 P 1 1.00 5.556278000000e-01 1.000000000000e+00 P 1 1.00 8.473860000000e-02 1.000000000000e+00 D 1 1.00 2.487505000000e+01 1.000000000000e+00 D 1 1.00 1.008037000000e+01 1.000000000000e+00 D 1 1.00 2.023674000000e+00 1.000000000000e+00 D 1 1.00 5.084737000000e-01 1.000000000000e+00 F 1 1.00 6.853132000000e+00 1.000000000000e+00 F 1 1.00 1.062528000000e+00 1.000000000000e+00 F 1 1.00 4.718520000000e-01 1.000000000000e+00 G 1 1.00 1.289118000000e+00 1.000000000000e+00 G 1 1.00 5.923204000000e-01 1.000000000000e+00 **** Ar 0 S 1 1.00 8.614465000000e+00 1.000000000000e+00 S 1 1.00 1.892743000000e+00 1.000000000000e+00 S 1 1.00 5.698374000000e-01 1.000000000000e+00 S 1 1.00 1.306556000000e-01 1.000000000000e+00 P 1 1.00 1.682437000000e+01 1.000000000000e+00 P 1 1.00 6.300682000000e+00 1.000000000000e+00 P 1 1.00 2.806949000000e+00 1.000000000000e+00 P 1 1.00 5.350506000000e-01 1.000000000000e+00 P 1 1.00 8.259476000000e-02 1.000000000000e+00 D 1 1.00 3.125538000000e+01 1.000000000000e+00 D 1 1.00 1.244999000000e+01 1.000000000000e+00 D 1 1.00 2.356388000000e+00 1.000000000000e+00 D 1 1.00 6.428843000000e-01 1.000000000000e+00 F 1 1.00 8.189531000000e+00 1.000000000000e+00 F 1 1.00 1.332336000000e+00 1.000000000000e+00 F 1 1.00 6.026283000000e-01 1.000000000000e+00 G 1 1.00 1.569363000000e+00 1.000000000000e+00 G 1 1.00 7.470466000000e-01 1.000000000000e+00 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pv5z-ri.g94000066400000000000000000000144421303576675600226620ustar00rootroot00000000000000! aug-cc-pV5Z-RI diffuse EMSL Basis Set Exchange Library 1/2/16 11:17 AM ! Elements References ! -------- ---------- ! H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr : Christof Hattig, Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-? basis sets for H to Ar and QZVPP basis sets for Li to Kr, Physical Chemistry Chemical Physics 7, 59 (2005). ! **** H 0 S 1 1.00 0.1109110 1.0000000 P 1 1.00 0.1960670 1.0000000 D 1 1.00 0.2336010 1.0000000 F 1 1.00 0.2361550 1.0000000 G 1 1.00 0.7963200 1.0000000 H 1 1.00 1.0349800 1.0000000 **** He 0 S 1 1.00 0.1809660 1.0000000 P 1 1.00 0.3372280 1.0000000 D 1 1.00 0.5473270 1.0000000 F 1 1.00 0.8601010 1.0000000 G 1 1.00 1.1894600 1.0000000 H 1 1.00 2.2244000 1.0000000 **** B 0 S 1 1.00 0.0500000 1.0000000 P 1 1.00 0.0650000 1.0000000 D 1 1.00 0.0700000 1.0000000 F 1 1.00 0.0850000 1.0000000 G 1 1.00 0.1396790 1.0000000 H 1 1.00 0.2896520 1.0000000 I 1 1.00 0.5284480 1.0000000 **** C 0 S 1 1.00 0.0625447 1.0000000 P 1 1.00 0.0900000 1.0000000 D 1 1.00 0.0847893 1.0000000 F 1 1.00 0.1353510 1.0000000 G 1 1.00 0.2417170 1.0000000 H 1 1.00 0.4754360 1.0000000 I 1 1.00 0.8330670 1.0000000 **** N 0 S 1 1.00 0.0850000 1.0000000 P 1 1.00 0.1100000 1.0000000 D 1 1.00 0.1100000 1.0000000 F 1 1.00 0.2000000 1.0000000 G 1 1.00 0.3473910 1.0000000 H 1 1.00 0.6493390 1.0000000 I 1 1.00 1.1088600 1.0000000 **** O 0 S 1 1.00 0.0966305 1.0000000 P 1 1.00 0.1699760 1.0000000 D 1 1.00 0.1400000 1.0000000 F 1 1.00 0.2386920 1.0000000 G 1 1.00 0.4103430 1.0000000 H 1 1.00 0.7907810 1.0000000 I 1 1.00 1.3829200 1.0000000 **** F 0 S 1 1.00 0.1232440 1.0000000 P 1 1.00 0.2301060 1.0000000 D 1 1.00 0.1800000 1.0000000 F 1 1.00 0.3294220 1.0000000 G 1 1.00 0.5697670 1.0000000 H 1 1.00 1.0185500 1.0000000 I 1 1.00 1.8277000 1.0000000 **** Ne 0 S 1 1.00 0.1800000 1.0000000 P 1 1.00 0.3386110 1.0000000 D 1 1.00 0.2376930 1.0000000 F 1 1.00 0.4551150 1.0000000 G 1 1.00 0.7765610 1.0000000 H 1 1.00 1.3023800 1.0000000 I 1 1.00 2.3811900 1.0000000 **** Al 0 S 1 1.00 0.0400000 1.0000000 P 1 1.00 0.0600000 1.0000000 D 1 1.00 0.0600399 1.0000000 F 1 1.00 0.0779236 1.0000000 G 1 1.00 0.0773450 1.0000000 H 1 1.00 0.1562970 1.0000000 I 1 1.00 0.3213140 1.0000000 **** Si 0 S 1 1.00 0.0500000 1.0000000 P 1 1.00 0.0650000 1.0000000 D 1 1.00 0.0800000 1.0000000 F 1 1.00 0.0978920 1.0000000 G 1 1.00 0.1210350 1.0000000 H 1 1.00 0.2307520 1.0000000 I 1 1.00 0.4663400 1.0000000 **** P 0 S 1 1.00 0.0600000 1.0000000 P 1 1.00 0.0731432 1.0000000 D 1 1.00 0.0850000 1.0000000 F 1 1.00 0.1181590 1.0000000 G 1 1.00 0.1441110 1.0000000 H 1 1.00 0.2852270 1.0000000 I 1 1.00 0.5297980 1.0000000 **** S 0 S 1 1.00 0.0650000 1.0000000 P 1 1.00 0.0900000 1.0000000 D 1 1.00 0.0860772 1.0000000 F 1 1.00 0.1535770 1.0000000 G 1 1.00 0.2084460 1.0000000 H 1 1.00 0.3493280 1.0000000 I 1 1.00 0.6795320 1.0000000 **** Cl 0 S 1 1.00 0.0750000 1.0000000 P 1 1.00 0.1200000 1.0000000 D 1 1.00 0.1050000 1.0000000 F 1 1.00 0.2002040 1.0000000 G 1 1.00 0.2841980 1.0000000 H 1 1.00 0.4450810 1.0000000 I 1 1.00 0.8746310 1.0000000 **** Ar 0 S 1 1.00 0.1020860 1.0000000 P 1 1.00 0.1594830 1.0000000 D 1 1.00 0.1290720 1.0000000 F 1 1.00 0.2400560 1.0000000 G 1 1.00 0.3780240 1.0000000 H 1 1.00 0.5532920 1.0000000 I 1 1.00 1.1033800 1.0000000 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pv5z.g94000066400000000000000000000300441303576675600222460ustar00rootroot00000000000000! aug-cc-pV5Z Diffuse EMSL Basis Set Exchange Library 1/2/16 11:23 AM ! Elements References ! -------- --------- ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! Diffuse s exponent - S. Mielke ! He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). ! B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, ! 6796 (1992). ! Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). ! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) ! **** H 0 S 1 1.00 0.0207000 1.0000000 P 1 1.00 0.0744000 1.0000000 D 1 1.00 0.1560000 1.0000000 F 1 1.00 0.2740000 1.0000000 G 1 1.00 0.5430000 1.0000000 **** He 0 S 1 1.00 0.0466400 1.0000000 P 1 1.00 0.1400000 1.0000000 D 1 1.00 0.2892000 1.0000000 F 1 1.00 0.5345000 1.0000000 G 1 1.00 0.7899000 1.0000000 **** B 0 S 1 1.00 0.0261000 1.0000000 P 1 1.00 0.0157000 1.0000000 D 1 1.00 0.0431000 1.0000000 F 1 1.00 0.0843000 1.0000000 G 1 1.00 0.2020000 1.0000000 H 1 1.00 0.3840000 1.0000000 **** C 0 S 1 1.00 0.0394000 1.0000000 P 1 1.00 0.0272000 1.0000000 D 1 1.00 0.0701000 1.0000000 F 1 1.00 0.1380000 1.0000000 G 1 1.00 0.3190000 1.0000000 H 1 1.00 0.5860000 1.0000000 **** N 0 S 1 1.00 0.0518000 1.0000000 P 1 1.00 0.0369000 1.0000000 D 1 1.00 0.0971000 1.0000000 F 1 1.00 0.1920000 1.0000000 G 1 1.00 0.4360000 1.0000000 H 1 1.00 0.7880000 1.0000000 **** O 0 S 1 1.00 0.0655000 1.0000000 P 1 1.00 0.0446000 1.0000000 D 1 1.00 0.1310000 1.0000000 F 1 1.00 0.2370000 1.0000000 G 1 1.00 0.5170000 1.0000000 H 1 1.00 1.0240000 1.0000000 **** F 0 S 1 1.00 0.0806000 1.0000000 P 1 1.00 0.0550000 1.0000000 D 1 1.00 0.1720000 1.0000000 F 1 1.00 0.3310000 1.0000000 G 1 1.00 0.6630000 1.0000000 H 1 1.00 1.3260000 1.0000000 **** Ne 0 S 1 1.00 0.0957000 1.0000000 P 1 1.00 0.0654000 1.0000000 D 1 1.00 0.2130000 1.0000000 F 1 1.00 0.4250000 1.0000000 G 1 1.00 0.8090000 1.0000000 H 1 1.00 1.6280000 1.0000000 **** Al 0 S 1 1.00 0.0177000 1.0000000 P 1 1.00 0.0115000 1.0000000 D 1 1.00 0.0294000 1.0000000 F 1 1.00 0.0509000 1.0000000 G 1 1.00 0.1069000 1.0000000 H 1 1.00 0.2270000 1.0000000 **** Si 0 S 1 1.00 0.0260000 1.0000000 P 1 1.00 0.0192000 1.0000000 D 1 1.00 0.0468000 1.0000000 F 1 1.00 0.0735000 1.0000000 G 1 1.00 0.1510000 1.0000000 H 1 1.00 0.3230000 1.0000000 **** P 0 S 1 1.00 0.0335000 1.0000000 P 1 1.00 0.0253000 1.0000000 D 1 1.00 0.0624000 1.0000000 F 1 1.00 0.0950000 1.0000000 G 1 1.00 0.1840000 1.0000000 H 1 1.00 0.3720000 1.0000000 **** S 0 S 1 1.00 0.0420000 1.0000000 P 1 1.00 0.0294000 1.0000000 D 1 1.00 0.0794000 1.0000000 F 1 1.00 0.1188000 1.0000000 G 1 1.00 0.2200000 1.0000000 H 1 1.00 0.4720000 1.0000000 **** Cl 0 S 1 1.00 0.0479000 1.0000000 P 1 1.00 0.0348000 1.0000000 D 1 1.00 0.1003000 1.0000000 F 1 1.00 0.1640000 1.0000000 G 1 1.00 0.2770000 1.0000000 H 1 1.00 0.6070000 1.0000000 **** Ar 0 S 1 1.00 0.0538000 1.0000000 P 1 1.00 0.0402000 1.0000000 D 1 1.00 0.1210000 1.0000000 F 1 1.00 0.2090000 1.0000000 G 1 1.00 0.3340000 1.0000000 H 1 1.00 0.7420000 1.0000000 **** Sc 0 S 1 1.00 0.0100700 1.0000000 P 1 1.00 0.0100800 1.0000000 D 1 1.00 0.0089500 1.0000000 F 1 1.00 0.0248200 1.0000000 G 1 1.00 0.0488400 1.0000000 H 1 1.00 0.0948900 1.0000000 I 1 1.00 0.1386300 1.0000000 **** Ti 0 S 1 1.00 0.0104800 1.0000000 P 1 1.00 0.0108700 1.0000000 D 1 1.00 0.0112700 1.0000000 F 1 1.00 0.0408400 1.0000000 G 1 1.00 0.0794900 1.0000000 H 1 1.00 0.1678700 1.0000000 I 1 1.00 0.3208900 1.0000000 **** V 0 S 1 1.00 0.0110500 1.0000000 P 1 1.00 0.0115100 1.0000000 D 1 1.00 0.0141300 1.0000000 F 1 1.00 0.0581200 1.0000000 G 1 1.00 0.1189300 1.0000000 H 1 1.00 0.2504200 1.0000000 I 1 1.00 0.5895900 1.0000000 **** Cr 0 S 1 1.00 0.0115100 1.0000000 P 1 1.00 0.0121200 1.0000000 D 1 1.00 0.0166900 1.0000000 F 1 1.00 0.0710200 1.0000000 G 1 1.00 0.1482600 1.0000000 H 1 1.00 0.3265100 1.0000000 I 1 1.00 0.8588900 1.0000000 **** Mn 0 S 1 1.00 0.0118300 1.0000000 P 1 1.00 0.0126100 1.0000000 D 1 1.00 0.0184500 1.0000000 F 1 1.00 0.0875300 1.0000000 G 1 1.00 0.1925300 1.0000000 H 1 1.00 0.4178700 1.0000000 I 1 1.00 1.1122100 1.0000000 **** Fe 0 S 1 1.00 0.0122900 1.0000000 P 1 1.00 0.0127900 1.0000000 D 1 1.00 0.0204400 1.0000000 F 1 1.00 0.1066600 1.0000000 G 1 1.00 0.2453900 1.0000000 H 1 1.00 0.5286200 1.0000000 I 1 1.00 1.4049900 1.0000000 **** Co 0 S 1 1.00 0.0129000 1.0000000 P 1 1.00 0.0139000 1.0000000 D 1 1.00 0.0214100 1.0000000 F 1 1.00 0.1265500 1.0000000 G 1 1.00 0.2974800 1.0000000 H 1 1.00 0.6387800 1.0000000 I 1 1.00 1.7051400 1.0000000 **** Ni 0 S 1 1.00 0.0132200 1.0000000 P 1 1.00 0.0135600 1.0000000 D 1 1.00 0.0243000 1.0000000 F 1 1.00 0.1538800 1.0000000 G 1 1.00 0.3682800 1.0000000 H 1 1.00 0.7879800 1.0000000 I 1 1.00 2.1037100 1.0000000 **** Cu 0 S 1 1.00 0.0138900 1.0000000 P 1 1.00 0.0139300 1.0000000 D 1 1.00 0.0419500 1.0000000 F 1 1.00 0.1733900 1.0000000 G 1 1.00 0.4263700 1.0000000 H 1 1.00 0.9050900 1.0000000 I 1 1.00 2.4474100 1.0000000 **** Zn 0 S 1 1.00 0.0145100 1.0000000 P 1 1.00 0.0141500 1.0000000 D 1 1.00 0.0566100 1.0000000 F 1 1.00 0.2010100 1.0000000 G 1 1.00 0.4613900 1.0000000 H 1 1.00 1.0655400 1.0000000 I 1 1.00 2.7941400 1.0000000 **** Ga 0 S 1 1.00 0.0173010 1.0000000 P 1 1.00 0.0110500 1.0000000 D 1 1.00 0.0260000 1.0000000 F 1 1.00 0.0511000 1.0000000 G 1 1.00 0.1140000 1.0000000 H 1 1.00 0.2540000 1.0000000 **** Ge 0 S 1 1.00 0.0242740 1.0000000 P 1 1.00 0.0175930 1.0000000 D 1 1.00 0.0364000 1.0000000 F 1 1.00 0.0705000 1.0000000 G 1 1.00 0.1460000 1.0000000 H 1 1.00 0.3200000 1.0000000 **** As 0 S 1 1.00 0.0294180 1.0000000 P 1 1.00 0.0220430 1.0000000 D 1 1.00 0.0488000 1.0000000 F 1 1.00 0.0899000 1.0000000 G 1 1.00 0.1655000 1.0000000 H 1 1.00 0.3668000 1.0000000 **** Se 0 S 1 1.00 0.0339350 1.0000000 P 1 1.00 0.0249750 1.0000000 D 1 1.00 0.0548000 1.0000000 F 1 1.00 0.0992000 1.0000000 G 1 1.00 0.1830000 1.0000000 H 1 1.00 0.4020000 1.0000000 **** Br 0 S 1 1.00 0.0391060 1.0000000 P 1 1.00 0.0290520 1.0000000 D 1 1.00 0.0781000 1.0000000 F 1 1.00 0.1388000 1.0000000 G 1 1.00 0.2190000 1.0000000 H 1 1.00 0.4910000 1.0000000 **** Kr 0 S 1 1.00 0.0442770 1.0000000 P 1 1.00 0.0331290 1.0000000 D 1 1.00 0.1014000 1.0000000 F 1 1.00 0.1784000 1.0000000 G 1 1.00 0.2550000 1.0000000 H 1 1.00 0.5800000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pv6z-ri.g94000066400000000000000000000155661303576675600226730ustar00rootroot00000000000000! aug-cc-pV6Z-RI diffuse EMSL Basis Set Exchange Library 1/2/16 11:18 AM ! Elements References ! -------- ---------- ! : Christof Hattig, to be published . ! **** H 0 S 1 1.00 0.0691785 1.0000000 P 1 1.00 0.1058250 1.0000000 D 1 1.00 0.2063040 1.0000000 F 1 1.00 0.3591300 1.0000000 G 1 1.00 0.6045860 1.0000000 H 1 1.00 0.8453360 1.0000000 I 1 1.00 1.1658300 1.0000000 **** He 0 S 1 1.00 0.1482240 1.0000000 P 1 1.00 0.2962900 1.0000000 D 1 1.00 0.4748920 1.0000000 F 1 1.00 0.6911960 1.0000000 G 1 1.00 1.0339200 1.0000000 H 1 1.00 1.4300000 1.0000000 I 1 1.00 2.5939900 1.0000000 **** B 0 S 1 1.00 0.0508502 1.0000000 P 1 1.00 0.0669553 1.0000000 D 1 1.00 0.0555561 1.0000000 F 1 1.00 0.0720837 1.0000000 G 1 1.00 0.1167370 1.0000000 H 1 1.00 0.2425550 1.0000000 I 1 1.00 0.3460630 1.0000000 K 1 1.00 0.6415240 1.0000000 **** C 0 S 1 1.00 0.0703308 1.0000000 P 1 1.00 0.0812994 1.0000000 D 1 1.00 0.0736652 1.0000000 F 1 1.00 0.1221130 1.0000000 G 1 1.00 0.1932090 1.0000000 H 1 1.00 0.3831450 1.0000000 I 1 1.00 0.6394850 1.0000000 K 1 1.00 0.9894270 1.0000000 **** N 0 S 1 1.00 0.0923591 1.0000000 P 1 1.00 0.1065830 1.0000000 D 1 1.00 0.1017510 1.0000000 F 1 1.00 0.2096700 1.0000000 G 1 1.00 0.2901300 1.0000000 H 1 1.00 0.5361580 1.0000000 I 1 1.00 0.8457630 1.0000000 K 1 1.00 1.4021900 1.0000000 **** O 0 S 1 1.00 0.1098320 1.0000000 P 1 1.00 0.1376100 1.0000000 D 1 1.00 0.1004080 1.0000000 F 1 1.00 0.2106300 1.0000000 G 1 1.00 0.3181510 1.0000000 H 1 1.00 0.6230540 1.0000000 I 1 1.00 1.0396500 1.0000000 K 1 1.00 1.7699500 1.0000000 **** F 0 S 1 1.00 0.1290810 1.0000000 P 1 1.00 0.1781470 1.0000000 D 1 1.00 0.1234140 1.0000000 F 1 1.00 0.2804310 1.0000000 G 1 1.00 0.4549100 1.0000000 H 1 1.00 0.8066780 1.0000000 I 1 1.00 1.4015700 1.0000000 K 1 1.00 2.3024400 1.0000000 **** Ne 0 S 1 1.00 0.1827160 1.0000000 P 1 1.00 0.2116190 1.0000000 D 1 1.00 0.2531250 1.0000000 F 1 1.00 0.4151270 1.0000000 G 1 1.00 0.6365720 1.0000000 H 1 1.00 1.0580100 1.0000000 I 1 1.00 1.8008700 1.0000000 K 1 1.00 2.9499400 1.0000000 **** Al 0 S 1 1.00 0.0270484 1.0000000 P 1 1.00 0.0355123 1.0000000 D 1 1.00 0.0432914 1.0000000 F 1 1.00 0.0542597 1.0000000 G 1 1.00 0.0820111 1.0000000 H 1 1.00 0.1504990 1.0000000 I 1 1.00 0.2241180 1.0000000 K 1 1.00 0.3803370 1.0000000 **** Si 0 S 1 1.00 0.0372869 1.0000000 P 1 1.00 0.0445953 1.0000000 D 1 1.00 0.0521037 1.0000000 F 1 1.00 0.0768723 1.0000000 G 1 1.00 0.1129940 1.0000000 H 1 1.00 0.1901920 1.0000000 I 1 1.00 0.3247860 1.0000000 K 1 1.00 0.5696670 1.0000000 **** P 0 S 1 1.00 0.0509333 1.0000000 P 1 1.00 0.0586717 1.0000000 D 1 1.00 0.0669157 1.0000000 F 1 1.00 0.1078060 1.0000000 G 1 1.00 0.1403950 1.0000000 H 1 1.00 0.2394050 1.0000000 I 1 1.00 0.4003810 1.0000000 K 1 1.00 0.6876520 1.0000000 **** S 0 S 1 1.00 0.0585590 1.0000000 P 1 1.00 0.0903698 1.0000000 D 1 1.00 0.0781470 1.0000000 F 1 1.00 0.1335080 1.0000000 G 1 1.00 0.1761910 1.0000000 H 1 1.00 0.2833630 1.0000000 I 1 1.00 0.4902150 1.0000000 K 1 1.00 0.8419140 1.0000000 **** Cl 0 S 1 1.00 0.0713960 1.0000000 P 1 1.00 0.1049990 1.0000000 D 1 1.00 0.0847585 1.0000000 F 1 1.00 0.1755440 1.0000000 G 1 1.00 0.2334050 1.0000000 H 1 1.00 0.3577880 1.0000000 I 1 1.00 0.6141430 1.0000000 K 1 1.00 1.0980600 1.0000000 **** Ar 0 S 1 1.00 0.0866461 1.0000000 P 1 1.00 0.1403120 1.0000000 D 1 1.00 0.1086520 1.0000000 F 1 1.00 0.2037820 1.0000000 G 1 1.00 0.2608280 1.0000000 H 1 1.00 0.4456380 1.0000000 I 1 1.00 0.7927850 1.0000000 K 1 1.00 1.3899300 1.0000000 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pv6z.g94000066400000000000000000000142541303576675600222540ustar00rootroot00000000000000! aug-cc-pV6Z Diffuse EMSL Basis Set Exchange Library 1/2/16 11:22 AM ! Elements References ! -------- --------- ! H : K.A. Peterson, D.E. Woon (unpublished) ! B - O: A.K. Wilson, T. van Mourik and T.H. Dunning, Jr. J. Mol. Struct. ! (THEOCHEM) 388, 339 (1997). ! Cl: ! **** H 0 S 1 1.00 0.0189000 1.0000000 P 1 1.00 0.0670000 1.0000000 D 1 1.00 0.1260000 1.0000000 F 1 1.00 0.2450000 1.0000000 G 1 1.00 0.4070000 1.0000000 H 1 1.00 0.6820000 1.0000000 **** He 0 S 1 1.00 0.0447300 1.0000000 P 1 1.00 0.1280000 1.0000000 D 1 1.00 0.2410000 1.0000000 F 1 1.00 0.4070000 1.0000000 G 1 1.00 0.6860000 1.0000000 H 1 1.00 1.0160000 1.0000000 **** B 0 S 1 1.00 0.0230000 1.0000000 P 1 1.00 0.0136500 1.0000000 D 1 1.00 0.0392000 1.0000000 F 1 1.00 0.0733000 1.0000000 G 1 1.00 0.1620000 1.0000000 H 1 1.00 0.2880000 1.0000000 I 1 1.00 0.5000000 1.0000000 **** C 0 S 1 1.00 0.0354000 1.0000000 P 1 1.00 0.0237600 1.0000000 D 1 1.00 0.0636000 1.0000000 F 1 1.00 0.1180000 1.0000000 G 1 1.00 0.2540000 1.0000000 H 1 1.00 0.4510000 1.0000000 I 1 1.00 0.7760000 1.0000000 **** N 0 S 1 1.00 0.0471400 1.0000000 P 1 1.00 0.0315000 1.0000000 D 1 1.00 0.0874000 1.0000000 F 1 1.00 0.1510000 1.0000000 G 1 1.00 0.3260000 1.0000000 H 1 1.00 0.5870000 1.0000000 I 1 1.00 1.0410000 1.0000000 **** O 0 S 1 1.00 0.0593500 1.0000000 P 1 1.00 0.0338000 1.0000000 D 1 1.00 0.1150000 1.0000000 F 1 1.00 0.1950000 1.0000000 G 1 1.00 0.4060000 1.0000000 H 1 1.00 0.7480000 1.0000000 I 1 1.00 1.3450000 1.0000000 **** F 0 S 1 1.00 0.0731500 1.0000000 P 1 1.00 0.0476000 1.0000000 D 1 1.00 0.1510000 1.0000000 F 1 1.00 0.2720000 1.0000000 G 1 1.00 0.5200000 1.0000000 H 1 1.00 0.9850000 1.0000000 I 1 1.00 1.7390000 1.0000000 **** Ne 0 S 1 1.00 0.0869000 1.0000000 P 1 1.00 0.0566000 1.0000000 D 1 1.00 0.1870000 1.0000000 F 1 1.00 0.3492000 1.0000000 G 1 1.00 0.6345000 1.0000000 H 1 1.00 1.2093000 1.0000000 I 1 1.00 2.1215000 1.0000000 **** Al 0 S 1 1.00 0.0173700 1.0000000 P 1 1.00 0.0102100 1.0000000 D 1 1.00 0.0266600 1.0000000 F 1 1.00 0.0462500 1.0000000 G 1 1.00 0.0854500 1.0000000 H 1 1.00 0.1655000 1.0000000 I 1 1.00 0.2990000 1.0000000 **** Si 0 S 1 1.00 0.0253900 1.0000000 P 1 1.00 0.0169400 1.0000000 D 1 1.00 0.0413900 1.0000000 F 1 1.00 0.0688400 1.0000000 G 1 1.00 0.1164000 1.0000000 H 1 1.00 0.2351000 1.0000000 I 1 1.00 0.4271000 1.0000000 **** P 0 S 1 1.00 0.0322800 1.0000000 P 1 1.00 0.0219700 1.0000000 D 1 1.00 0.0549200 1.0000000 F 1 1.00 0.0871000 1.0000000 G 1 1.00 0.1470000 1.0000000 H 1 1.00 0.2874000 1.0000000 I 1 1.00 0.5151000 1.0000000 **** S 0 S 1 1.00 0.0389300 1.0000000 P 1 1.00 0.0264800 1.0000000 D 1 1.00 0.0698600 1.0000000 F 1 1.00 0.1100000 1.0000000 G 1 1.00 0.1799000 1.0000000 H 1 1.00 0.3465000 1.0000000 I 1 1.00 0.6222000 1.0000000 **** Cl 0 S 1 1.00 0.0462500 1.0000000 P 1 1.00 0.0316300 1.0000000 D 1 1.00 0.0888500 1.0000000 F 1 1.00 0.1465000 1.0000000 G 1 1.00 0.2177000 1.0000000 H 1 1.00 0.4365000 1.0000000 I 1 1.00 0.8074000 1.0000000 **** Ar 0 S 1 1.00 0.0535700 1.0000000 P 1 1.00 0.0367800 1.0000000 D 1 1.00 0.1078000 1.0000000 F 1 1.00 0.1830000 1.0000000 G 1 1.00 0.2555000 1.0000000 H 1 1.00 0.5265000 1.0000000 I 1 1.00 0.9926000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pvdz-ri.g94000066400000000000000000000126061303576675600227410ustar00rootroot00000000000000! aug-cc-pVDZ-RI diffuse EMSL Basis Set Exchange Library 1/2/16 11:12 AM ! Elements References ! -------- ---------- ! H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr : F. Weigend, A. Kohn, C. Hattig, Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations, The Journal of Chemical Physics 116, 3175 (2002). ! **** H 0 S 1 1.00 0.11272018383 1.0000000 P 1 1.00 0.28586021512 1.0000000 D 1 1.00 0.30382076276 1.0000000 **** He 0 S 1 1.00 0.33983194740 1.0000000 P 1 1.00 0.54428914669 1.0000000 **** B 0 S 1 1.00 0.35662215781E-01 1.0000000 P 1 1.00 0.85272067267E-01 1.0000000 D 1 1.00 0.54313682527E-01 1.0000000 F 1 1.00 0.18476071951 1.0000000 **** C 0 S 1 1.00 0.73830101918E-01 1.0000000 P 1 1.00 0.12595256654 1.0000000 D 1 1.00 0.11021124893 1.0000000 F 1 1.00 0.31714624829 1.0000000 **** N 0 S 1 1.00 0.10361182811 1.0000000 P 1 1.00 0.16968199389 1.0000000 D 1 1.00 0.13349941560 1.0000000 F 1 1.00 0.41976031664 1.0000000 **** O 0 S 1 1.00 0.12179209480 1.0000000 P 1 1.00 0.21144297178 1.0000000 D 1 1.00 0.16644793680 1.0000000 F 1 1.00 0.58460963107 1.0000000 **** F 0 S 1 1.00 0.15533871454 1.0000000 P 1 1.00 0.27702638810 1.0000000 D 1 1.00 0.21064426872 1.0000000 F 1 1.00 0.80661320779 1.0000000 **** Ne 0 S 1 1.00 0.37263473659 1.0000000 P 1 1.00 0.43097251378 1.0000000 D 1 1.00 0.55608927576 1.0000000 F 1 1.00 1.1649184234 1.0000000 **** Al 0 S 1 1.00 0.59858014135E-01 1.0000000 P 1 1.00 0.63560035462E-01 1.0000000 D 1 1.00 0.97747467115E-01 1.0000000 F 1 1.00 0.10610172981 1.0000000 **** Si 0 S 1 1.00 0.76783598838E-01 1.0000000 P 1 1.00 0.86771311640E-01 1.0000000 D 1 1.00 0.11290226128 1.0000000 F 1 1.00 0.17204670462 1.0000000 **** P 0 S 1 1.00 0.60418510264E-01 1.0000000 P 1 1.00 0.11083085601 1.0000000 D 1 1.00 0.85694936159E-01 1.0000000 F 1 1.00 0.20573460411 1.0000000 **** S 0 S 1 1.00 0.69155065331E-01 1.0000000 P 1 1.00 0.13846038768 1.0000000 D 1 1.00 0.10800339610 1.0000000 F 1 1.00 0.28690347409 1.0000000 **** Cl 0 S 1 1.00 0.80788958587E-01 1.0000000 P 1 1.00 0.17291222335 1.0000000 D 1 1.00 0.13829074536 1.0000000 F 1 1.00 0.37253684337 1.0000000 **** Ar 0 S 1 1.00 0.11956827319 1.0000000 P 1 1.00 0.10654969265 1.0000000 D 1 1.00 0.28062262131 1.0000000 F 1 1.00 0.48841517019 1.0000000 **** Ga 0 S 1 1.00 0.42787987823E-01 1.0000000 P 1 1.00 0.49503218073E-01 1.0000000 D 1 1.00 0.83424345303E-01 1.0000000 F 1 1.00 0.10237828970 1.0000000 **** Ge 0 S 1 1.00 0.74977775893E-01 1.0000000 P 1 1.00 0.55353778000E-01 1.0000000 D 1 1.00 0.11152906742 1.0000000 F 1 1.00 0.14405212532 1.0000000 **** As 0 S 1 1.00 0.51217511485E-01 1.0000000 P 1 1.00 0.31166940000E-01 1.0000000 D 1 1.00 0.73433389109E-01 1.0000000 F 1 1.00 0.19050122204 1.0000000 **** Se 0 S 1 1.00 0.63758414781E-01 1.0000000 P 1 1.00 0.81948012276E-01 1.0000000 D 1 1.00 0.92971654373E-01 1.0000000 F 1 1.00 0.23757167496 1.0000000 **** Br 0 S 1 1.00 0.78672630386E-01 1.0000000 P 1 1.00 0.91715714381E-01 1.0000000 D 1 1.00 0.11443421028 1.0000000 F 1 1.00 0.30991201835 1.0000000 **** Kr 0 S 1 1.00 0.70776344832E-01 1.0000000 P 1 1.00 0.95855618171E-01 1.0000000 D 1 1.00 0.17099365329 1.0000000 F 1 1.00 0.41522453822 1.0000000 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pvdz.g94000066400000000000000000000170771303576675600223400ustar00rootroot00000000000000! aug-cc-pVDZ Diffuse EMSL Basis Set Exchange Library 1/2/16 11:26 AM ! Elements References ! -------- --------- ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). ! B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, ! 6796 (1992). ! Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). ! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005), ! N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006). ! **** H 0 S 1 1.00 0.0297400 1.0000000 P 1 1.00 0.1410000 1.0000000 **** He 0 S 1 1.00 0.0725500 1.0000000 P 1 1.00 0.2473000 1.0000000 **** Li 0 S 1 1.00 0.0086400 1.0000000 P 1 1.00 0.0057900 1.0000000 D 1 1.00 0.0725000 1.0000000 **** Be 0 S 1 1.00 0.0187700 1.0000000 P 1 1.00 0.0085000 1.0000000 D 1 1.00 0.0740000 1.0000000 **** B 0 S 1 1.00 0.0310500 1.0000000 P 1 1.00 0.0237800 1.0000000 D 1 1.00 0.0904000 1.0000000 **** C 0 S 1 1.00 0.0469000 1.0000000 P 1 1.00 0.0404100 1.0000000 D 1 1.00 0.1510000 1.0000000 **** N 0 S 1 1.00 0.0612400 1.0000000 P 1 1.00 0.0561100 1.0000000 D 1 1.00 0.2300000 1.0000000 **** O 0 S 1 1.00 0.0789600 1.0000000 P 1 1.00 0.0685600 1.0000000 D 1 1.00 0.3320000 1.0000000 **** F 0 S 1 1.00 0.0986300 1.0000000 P 1 1.00 0.0850200 1.0000000 D 1 1.00 0.4640000 1.0000000 **** Ne 0 S 1 1.00 0.1230000 1.0000000 P 1 1.00 0.1064000 1.0000000 D 1 1.00 0.6310000 1.0000000 **** Na 0 S 1 1.00 0.0072500 1.0000000 P 1 1.00 0.0063300 1.0000000 D 1 1.00 0.0468000 1.0000000 **** Mg 0 S 1 1.00 0.0148800 1.0000000 P 1 1.00 0.0093500 1.0000000 D 1 1.00 0.0595000 1.0000000 **** Al 0 S 1 1.00 0.0231000 1.0000000 P 1 1.00 0.0153000 1.0000000 D 1 1.00 0.0535000 1.0000000 **** Si 0 S 1 1.00 0.0332000 1.0000000 P 1 1.00 0.0250000 1.0000000 D 1 1.00 0.0823000 1.0000000 **** P 0 S 1 1.00 0.0417000 1.0000000 P 1 1.00 0.0343000 1.0000000 D 1 1.00 0.1130000 1.0000000 **** S 0 S 1 1.00 0.0507000 1.0000000 P 1 1.00 0.0399000 1.0000000 D 1 1.00 0.1520000 1.0000000 **** Cl 0 S 1 1.00 0.0608000 1.0000000 P 1 1.00 0.0466000 1.0000000 D 1 1.00 0.1960000 1.0000000 **** Ar 0 S 1 1.00 0.0709000 1.0000000 P 1 1.00 0.0533000 1.0000000 D 1 1.00 0.2400000 1.0000000 **** Sc 0 S 1 1.00 1.110000E-02 1.0000000 P 1 1.00 1.066000E-02 1.0000000 D 1 1.00 1.244000E-02 1.0000000 F 1 1.00 4.063000E-02 1.0000000 **** Ti 0 S 1 1.00 1.173000E-02 1.0000000 P 1 1.00 1.176000E-02 1.0000000 D 1 1.00 1.726000E-02 1.0000000 F 1 1.00 8.266000E-02 1.0000000 **** V 0 S 1 1.00 1.232000E-02 1.0000000 P 1 1.00 1.244000E-02 1.0000000 D 1 1.00 2.256000E-02 1.0000000 F 1 1.00 1.311200E-01 1.0000000 **** Cr 0 S 1 1.00 1.247000E-02 1.0000000 P 1 1.00 1.307000E-02 1.0000000 D 1 1.00 2.517000E-02 1.0000000 F 1 1.00 1.763600E-01 1.0000000 **** Mn 0 S 1 1.00 1.335000E-02 1.0000000 P 1 1.00 1.380000E-02 1.0000000 D 1 1.00 2.875000E-02 1.0000000 F 1 1.00 2.226000E-01 1.0000000 **** Fe 0 S 1 1.00 1.401000E-02 1.0000000 P 1 1.00 1.407000E-02 1.0000000 D 1 1.00 3.243000E-02 1.0000000 F 1 1.00 2.749000E-01 1.0000000 **** Co 0 S 1 1.00 1.459000E-02 1.0000000 P 1 1.00 1.525000E-02 1.0000000 D 1 1.00 3.625000E-02 1.0000000 F 1 1.00 3.271500E-01 1.0000000 **** Ni 0 S 1 1.00 1.516000E-02 1.0000000 P 1 1.00 1.502000E-02 1.0000000 D 1 1.00 4.067000E-02 1.0000000 F 1 1.00 4.083000E-01 1.0000000 **** Cu 0 S 1 1.00 1.572000E-02 1.0000000 P 1 1.00 1.545000E-02 1.0000000 D 1 1.00 6.591000E-02 1.0000000 F 1 1.00 4.617200E-01 1.0000000 **** Zn 0 S 1 1.00 1.623000E-02 1.0000000 P 1 1.00 1.592000E-02 1.0000000 D 1 1.00 9.049000E-02 1.0000000 F 1 1.00 5.486100E-01 1.0000000 **** Ga 0 S 1 1.00 0.0243480 1.0000000 P 1 1.00 0.0151640 1.0000000 D 1 1.00 0.0537000 1.0000000 **** Ge 0 S 1 1.00 0.0339610 1.0000000 P 1 1.00 0.0239450 1.0000000 D 1 1.00 0.0771000 1.0000000 **** As 0 S 1 1.00 0.0411520 1.0000000 P 1 1.00 0.0312680 1.0000000 D 1 1.00 0.1078000 1.0000000 **** Se 0 S 1 1.00 0.0487470 1.0000000 P 1 1.00 0.0354920 1.0000000 D 1 1.00 0.1283000 1.0000000 **** Br 0 S 1 1.00 0.0569460 1.0000000 P 1 1.00 0.0410490 1.0000000 D 1 1.00 0.1719000 1.0000000 **** Kr 0 S 1 1.00 0.0651450 1.0000000 P 1 1.00 0.0466060 1.0000000 D 1 1.00 0.2155000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pvqz-ri.g94000066400000000000000000000175221303576675600227600ustar00rootroot00000000000000! aug-cc-pVQZ-RI diffuse EMSL Basis Set Exchange Library 1/2/16 11:15 AM ! Elements References ! -------- ---------- ! H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr : F. Weigend, A. Kohn, C. Hattig, Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations, The Journal of Chemical Physics 116, 3175 (2002). ! **** H 0 S 1 1.00 0.99710780880E-01 1.0000000 P 1 1.00 0.94444585167E-01 1.0000000 D 1 1.00 0.30650358869 1.0000000 F 1 1.00 0.44795390000 1.0000000 G 1 1.00 0.59562780346 1.0000000 **** He 0 S 1 1.00 0.19724856721 1.0000000 P 1 1.00 0.34379380795 1.0000000 D 1 1.00 0.64223309212 1.0000000 F 1 1.00 1.0504747245 1.0000000 **** B 0 S 1 1.00 0.51789335392E-01 1.0000000 P 1 1.00 0.58922032879E-01 1.0000000 D 1 1.00 0.86437718884E-01 1.0000000 F 1 1.00 0.75619629641E-01 1.0000000 G 1 1.00 0.20431353873 1.0000000 H 1 1.00 0.42845246936 1.0000000 **** C 0 S 1 1.00 0.91582248080E-01 1.0000000 P 1 1.00 0.10457210217 1.0000000 D 1 1.00 0.14052014554 1.0000000 F 1 1.00 0.15883684421 1.0000000 G 1 1.00 0.32435913973 1.0000000 H 1 1.00 0.65934829301 1.0000000 **** N 0 S 1 1.00 0.89848936374E-01 1.0000000 P 1 1.00 0.11449794090 1.0000000 D 1 1.00 0.15762013479 1.0000000 F 1 1.00 0.16353389200 1.0000000 G 1 1.00 0.42656181902 1.0000000 H 1 1.00 0.78532726327 1.0000000 **** O 0 S 1 1.00 0.95281907341E-01 1.0000000 P 1 1.00 0.18989077313 1.0000000 D 1 1.00 0.13954687713 1.0000000 F 1 1.00 0.28801462388 1.0000000 G 1 1.00 0.53719929557 1.0000000 H 1 1.00 1.0512431837 1.0000000 **** F 0 S 1 1.00 0.12498303738 1.0000000 P 1 1.00 0.25173678581 1.0000000 D 1 1.00 0.18946697252 1.0000000 F 1 1.00 0.40090866618 1.0000000 G 1 1.00 0.76588330370 1.0000000 H 1 1.00 1.3684048531 1.0000000 **** Ne 0 S 1 1.00 0.22214384769 1.0000000 P 1 1.00 0.33322690090 1.0000000 D 1 1.00 0.14066050145 1.0000000 F 1 1.00 0.51153237356 1.0000000 G 1 1.00 1.1078697479 1.0000000 H 1 1.00 1.9158769568 1.0000000 **** Al 0 S 1 1.00 0.50402562621E-01 1.0000000 P 1 1.00 0.57260901927E-01 1.0000000 D 1 1.00 0.67857277719E-01 1.0000000 F 1 1.00 0.72278385730E-01 1.0000000 G 1 1.00 0.95874073730E-01 1.0000000 H 1 1.00 0.21239023993 1.0000000 **** Si 0 S 1 1.00 0.16677550295E-01 1.0000000 P 1 1.00 0.59070317986E-01 1.0000000 D 1 1.00 0.73689775491E-01 1.0000000 F 1 1.00 0.81438465235E-01 1.0000000 G 1 1.00 0.15257444636 1.0000000 H 1 1.00 0.32191215847 1.0000000 **** P 0 S 1 1.00 0.42294735379E-01 1.0000000 P 1 1.00 0.76865401233E-01 1.0000000 D 1 1.00 0.73662273208E-01 1.0000000 F 1 1.00 0.10463534348 1.0000000 G 1 1.00 0.19049975552 1.0000000 H 1 1.00 0.37232681641 1.0000000 **** S 0 S 1 1.00 0.67460366397E-01 1.0000000 P 1 1.00 0.10311650574 1.0000000 D 1 1.00 0.94135084627E-01 1.0000000 F 1 1.00 0.14009368577 1.0000000 G 1 1.00 0.24870171738 1.0000000 H 1 1.00 0.44918798276 1.0000000 **** Cl 0 S 1 1.00 0.81858283108E-01 1.0000000 P 1 1.00 0.13405622026 1.0000000 D 1 1.00 0.10462641692 1.0000000 F 1 1.00 0.18900391211 1.0000000 G 1 1.00 0.36371026234 1.0000000 H 1 1.00 0.57063298029 1.0000000 **** Ar 0 S 1 1.00 0.11597518000 1.0000000 P 1 1.00 0.19376296981 1.0000000 D 1 1.00 0.13487226000 1.0000000 F 1 1.00 0.24389226540 1.0000000 G 1 1.00 0.50855917562 1.0000000 H 1 1.00 0.73471423724 1.0000000 **** Ga 0 S 1 1.00 0.30349050000E-01 1.0000000 P 1 1.00 0.41328620000E-01 1.0000000 D 1 1.00 0.42976045653E-01 1.0000000 F 1 1.00 0.47489477257E-01 1.0000000 G 1 1.00 0.83348745310E-01 1.0000000 H 1 1.00 0.70816406279E-01 1.0000000 **** Ge 0 S 1 1.00 0.39051930000E-01 1.0000000 P 1 1.00 0.40680380000E-01 1.0000000 D 1 1.00 0.64961550000E-01 1.0000000 F 1 1.00 0.82350275140E-01 1.0000000 G 1 1.00 0.15175023255 1.0000000 H 1 1.00 0.27419658873 1.0000000 **** As 0 S 1 1.00 0.28342900000E-01 1.0000000 P 1 1.00 0.56481470000E-01 1.0000000 D 1 1.00 0.59685199442E-01 1.0000000 F 1 1.00 0.10374817023 1.0000000 G 1 1.00 0.19251155462 1.0000000 H 1 1.00 0.32773656075 1.0000000 **** Se 0 S 1 1.00 0.41028321606E-01 1.0000000 P 1 1.00 0.52101660000E-01 1.0000000 D 1 1.00 0.67418512741E-01 1.0000000 F 1 1.00 0.12311837139 1.0000000 G 1 1.00 0.21693252303 1.0000000 H 1 1.00 0.38793776852 1.0000000 **** Br 0 S 1 1.00 0.32612259295E-01 1.0000000 P 1 1.00 0.33704380000E-01 1.0000000 D 1 1.00 0.99840669466E-01 1.0000000 F 1 1.00 0.16472958631 1.0000000 G 1 1.00 0.29608524930 1.0000000 H 1 1.00 0.47057730542 1.0000000 **** Kr 0 S 1 1.00 0.54271056630E-01 1.0000000 P 1 1.00 0.35605265781E-01 1.0000000 D 1 1.00 0.81651440000E-01 1.0000000 F 1 1.00 0.20678146413 1.0000000 G 1 1.00 0.38417224854 1.0000000 H 1 1.00 0.56139274627 1.0000000 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pvqz.g94000066400000000000000000000267471303576675600223610ustar00rootroot00000000000000! aug-cc-pVQZ Diffuse EMSL Basis Set Exchange Library 1/2/16 11:24 AM ! Elements References ! -------- --------- ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). ! B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, ! 6796 (1992). ! Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). ! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) ! **** H 0 S 1 1.00 0.0236300 1.0000000 P 1 1.00 0.0848000 1.0000000 D 1 1.00 0.1900000 1.0000000 F 1 1.00 0.3600000 1.0000000 **** He 0 S 1 1.00 0.0481900 1.0000000 P 1 1.00 0.1626000 1.0000000 D 1 1.00 0.3510000 1.0000000 F 1 1.00 0.6906000 1.0000000 **** Li 0 S 1 1.00 0.0063600 1.0000000 P 1 1.00 0.0075600 1.0000000 D 1 1.00 0.0266000 1.0000000 F 1 1.00 0.0552000 1.0000000 G 1 1.00 0.1050000 1.0000000 **** Be 0 S 1 1.00 0.0143900 1.0000000 P 1 1.00 0.0065000 1.0000000 D 1 1.00 0.0554000 1.0000000 F 1 1.00 0.0930000 1.0000000 G 1 1.00 0.1834000 1.0000000 **** B 0 S 1 1.00 0.0272100 1.0000000 P 1 1.00 0.0187800 1.0000000 D 1 1.00 0.0466000 1.0000000 F 1 1.00 0.1130000 1.0000000 G 1 1.00 0.2730000 1.0000000 **** C 0 S 1 1.00 0.0414500 1.0000000 P 1 1.00 0.0321800 1.0000000 D 1 1.00 0.0766000 1.0000000 F 1 1.00 0.1870000 1.0000000 G 1 1.00 0.4240000 1.0000000 **** N 0 S 1 1.00 0.0546400 1.0000000 P 1 1.00 0.0440200 1.0000000 D 1 1.00 0.1110000 1.0000000 F 1 1.00 0.2450000 1.0000000 G 1 1.00 0.5590000 1.0000000 **** O 0 S 1 1.00 0.0695900 1.0000000 P 1 1.00 0.0534800 1.0000000 D 1 1.00 0.1540000 1.0000000 F 1 1.00 0.3240000 1.0000000 G 1 1.00 0.7140000 1.0000000 **** F 0 S 1 1.00 0.0859400 1.0000000 P 1 1.00 0.0656800 1.0000000 D 1 1.00 0.2070000 1.0000000 F 1 1.00 0.4600000 1.0000000 G 1 1.00 0.9240000 1.0000000 **** Ne 0 S 1 1.00 0.1054000 1.0000000 P 1 1.00 0.0817800 1.0000000 D 1 1.00 0.2730000 1.0000000 F 1 1.00 0.6890000 1.0000000 G 1 1.00 1.2240000 1.0000000 **** Na 0 S 1 1.00 0.0050300 1.0000000 P 1 1.00 0.0077200 1.0000000 D 1 1.00 0.0210000 1.0000000 F 1 1.00 0.0453000 1.0000000 G 1 1.00 0.0866000 1.0000000 **** Mg 0 S 1 1.00 0.0123900 1.0000000 P 1 1.00 0.0070600 1.0000000 D 1 1.00 0.0382000 1.0000000 F 1 1.00 0.0700000 1.0000000 G 1 1.00 0.1480000 1.0000000 **** Al 0 S 1 1.00 0.0183000 1.0000000 P 1 1.00 0.0121000 1.0000000 D 1 1.00 0.0282000 1.0000000 F 1 1.00 0.0582000 1.0000000 G 1 1.00 0.1530000 1.0000000 **** Si 0 S 1 1.00 0.0275000 1.0000000 P 1 1.00 0.0200000 1.0000000 D 1 1.00 0.0435000 1.0000000 F 1 1.00 0.0846000 1.0000000 G 1 1.00 0.2120000 1.0000000 **** P 0 S 1 1.00 0.0354000 1.0000000 P 1 1.00 0.0272000 1.0000000 D 1 1.00 0.0594000 1.0000000 F 1 1.00 0.1090000 1.0000000 G 1 1.00 0.2500000 1.0000000 **** S 0 S 1 1.00 0.0428000 1.0000000 P 1 1.00 0.0317000 1.0000000 D 1 1.00 0.0748000 1.0000000 F 1 1.00 0.1400000 1.0000000 G 1 1.00 0.2970000 1.0000000 **** Cl 0 S 1 1.00 0.0519000 1.0000000 P 1 1.00 0.0376000 1.0000000 D 1 1.00 0.0952000 1.0000000 F 1 1.00 0.2170000 1.0000000 G 1 1.00 0.3780000 1.0000000 **** Ar 0 S 1 1.00 0.0610000 1.0000000 P 1 1.00 0.0435000 1.0000000 D 1 1.00 0.1160000 1.0000000 F 1 1.00 0.2940000 1.0000000 G 1 1.00 0.4590000 1.0000000 **** Sc 0 S 1 1.00 0.0104700 1.0000000 P 1 1.00 0.0101200 1.0000000 D 1 1.00 0.0095200 1.0000000 F 1 1.00 0.0312800 1.0000000 G 1 1.00 0.0723600 1.0000000 H 1 1.00 0.1226400 1.0000000 **** Ti 0 S 1 1.00 0.0111000 1.0000000 P 1 1.00 0.0110300 1.0000000 D 1 1.00 0.0127900 1.0000000 F 1 1.00 0.0554100 1.0000000 G 1 1.00 0.1256600 1.0000000 H 1 1.00 0.2724200 1.0000000 **** V 0 S 1 1.00 0.0117200 1.0000000 P 1 1.00 0.0116600 1.0000000 D 1 1.00 0.0163000 1.0000000 F 1 1.00 0.0818500 1.0000000 G 1 1.00 0.1933900 1.0000000 H 1 1.00 0.4711900 1.0000000 **** Cr 0 S 1 1.00 0.0115700 1.0000000 P 1 1.00 0.0123300 1.0000000 D 1 1.00 0.0177800 1.0000000 F 1 1.00 0.1037300 1.0000000 G 1 1.00 0.2454500 1.0000000 H 1 1.00 0.6329200 1.0000000 **** Mn 0 S 1 1.00 0.0128000 1.0000000 P 1 1.00 0.0128700 1.0000000 D 1 1.00 0.0197800 1.0000000 F 1 1.00 0.1282900 1.0000000 G 1 1.00 0.3184100 1.0000000 H 1 1.00 0.7767100 1.0000000 **** Fe 0 S 1 1.00 0.0134800 1.0000000 P 1 1.00 0.0130500 1.0000000 D 1 1.00 0.0220500 1.0000000 F 1 1.00 0.1551400 1.0000000 G 1 1.00 0.4073800 1.0000000 H 1 1.00 0.9587800 1.0000000 **** Co 0 S 1 1.00 0.0140900 1.0000000 P 1 1.00 0.0142100 1.0000000 D 1 1.00 0.0243200 1.0000000 F 1 1.00 0.1841600 1.0000000 G 1 1.00 0.4963100 1.0000000 H 1 1.00 1.1579100 1.0000000 **** Ni 0 S 1 1.00 0.0146700 1.0000000 P 1 1.00 0.0138800 1.0000000 D 1 1.00 0.0269100 1.0000000 F 1 1.00 0.2265000 1.0000000 G 1 1.00 0.6237000 1.0000000 H 1 1.00 1.4486000 1.0000000 **** Cu 0 S 1 1.00 0.0152400 1.0000000 P 1 1.00 0.0142600 1.0000000 D 1 1.00 0.0461400 1.0000000 F 1 1.00 0.2574700 1.0000000 G 1 1.00 0.7321200 1.0000000 H 1 1.00 1.6768100 1.0000000 **** Zn 0 S 1 1.00 0.0157600 1.0000000 P 1 1.00 0.0147200 1.0000000 D 1 1.00 0.0659800 1.0000000 F 1 1.00 0.2994900 1.0000000 G 1 1.00 0.8673600 1.0000000 H 1 1.00 2.0273400 1.0000000 **** Ga 0 S 1 1.00 0.0184750 1.0000000 P 1 1.00 0.0114060 1.0000000 D 1 1.00 0.0279000 1.0000000 F 1 1.00 0.0655000 1.0000000 G 1 1.00 0.1680000 1.0000000 **** Ge 0 S 1 1.00 0.0263900 1.0000000 P 1 1.00 0.0185500 1.0000000 D 1 1.00 0.0397000 1.0000000 F 1 1.00 0.0884000 1.0000000 G 1 1.00 0.2143000 1.0000000 **** As 0 S 1 1.00 0.0324990 1.0000000 P 1 1.00 0.0236980 1.0000000 D 1 1.00 0.0531000 1.0000000 F 1 1.00 0.1132000 1.0000000 G 1 1.00 0.2390000 1.0000000 **** Se 0 S 1 1.00 0.0381520 1.0000000 P 1 1.00 0.0265690 1.0000000 D 1 1.00 0.0619000 1.0000000 F 1 1.00 0.1240000 1.0000000 G 1 1.00 0.2630000 1.0000000 **** Br 0 S 1 1.00 0.0442700 1.0000000 P 1 1.00 0.0305130 1.0000000 D 1 1.00 0.0829000 1.0000000 F 1 1.00 0.1748000 1.0000000 G 1 1.00 0.3110000 1.0000000 **** Kr 0 S 1 1.00 0.0503880 1.0000000 P 1 1.00 0.0344570 1.0000000 D 1 1.00 0.1039000 1.0000000 F 1 1.00 0.2256000 1.0000000 G 1 1.00 0.3590000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pvtz-ri.g94000066400000000000000000000151161303576675600227600ustar00rootroot00000000000000! aug-cc-pVTZ-RI diffuse EMSL Basis Set Exchange Library 1/2/16 11:14 AM ! Elements References ! -------- ---------- ! H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr : F. Weigend, A. Kohn, C. Hattig, Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations, The Journal of Chemical Physics 116, 3175 (2002). ! **** H 0 S 1 1.00 0.12719436063 1.0000000 P 1 1.00 0.23551289521 1.0000000 D 1 1.00 0.43665405053 1.0000000 F 1 1.00 0.25297787763 1.0000000 **** He 0 S 1 1.00 0.87263816280E-01 1.0000000 P 1 1.00 0.24000663932 1.0000000 D 1 1.00 0.80340665713 1.0000000 **** B 0 S 1 1.00 0.63060508493E-01 1.0000000 P 1 1.00 0.64508175700E-01 1.0000000 D 1 1.00 0.64348794203E-01 1.0000000 F 1 1.00 0.12024392666 1.0000000 G 1 1.00 0.25023189780 1.0000000 **** C 0 S 1 1.00 0.10153627861 1.0000000 P 1 1.00 0.11505954436 1.0000000 D 1 1.00 0.14890456005 1.0000000 F 1 1.00 0.20179277037 1.0000000 G 1 1.00 0.43599752945 1.0000000 **** N 0 S 1 1.00 0.10109736226 1.0000000 P 1 1.00 0.14810183674 1.0000000 D 1 1.00 0.13410649139 1.0000000 F 1 1.00 0.28858743337 1.0000000 G 1 1.00 0.59981188305 1.0000000 **** O 0 S 1 1.00 0.11211820118 1.0000000 P 1 1.00 0.21354459926 1.0000000 D 1 1.00 0.16734574676 1.0000000 F 1 1.00 0.40383704543 1.0000000 G 1 1.00 0.78655757162 1.0000000 **** F 0 S 1 1.00 0.16036333505 1.0000000 P 1 1.00 0.27964440052 1.0000000 D 1 1.00 0.25104879478 1.0000000 F 1 1.00 0.54566142891 1.0000000 G 1 1.00 1.1028184369 1.0000000 **** Ne 0 S 1 1.00 0.25533924399 1.0000000 P 1 1.00 0.39641689912 1.0000000 D 1 1.00 0.33257330099 1.0000000 F 1 1.00 0.73705250831 1.0000000 G 1 1.00 1.5785006538 1.0000000 **** Al 0 S 1 1.00 0.48543337036E-01 1.0000000 P 1 1.00 0.31796335776E-01 1.0000000 D 1 1.00 0.79493936783E-01 1.0000000 F 1 1.00 0.69775902524E-01 1.0000000 G 1 1.00 0.11561755717 1.0000000 **** Si 0 S 1 1.00 0.72333167756E-01 1.0000000 P 1 1.00 0.65396946777E-01 1.0000000 D 1 1.00 0.11023921964 1.0000000 F 1 1.00 0.11118652900 1.0000000 G 1 1.00 0.20000343242 1.0000000 **** P 0 S 1 1.00 0.50828031060E-01 1.0000000 P 1 1.00 0.89763566127E-01 1.0000000 D 1 1.00 0.77524539620E-01 1.0000000 F 1 1.00 0.14225917049 1.0000000 G 1 1.00 0.27056437513 1.0000000 **** S 0 S 1 1.00 0.66586192238E-01 1.0000000 P 1 1.00 0.11946504342 1.0000000 D 1 1.00 0.96752404967E-01 1.0000000 F 1 1.00 0.19655074387 1.0000000 G 1 1.00 0.35774378208 1.0000000 **** Cl 0 S 1 1.00 0.92695553335E-01 1.0000000 P 1 1.00 0.15133298951 1.0000000 D 1 1.00 0.14102900292 1.0000000 F 1 1.00 0.25075597124 1.0000000 G 1 1.00 0.48334884461 1.0000000 **** Ar 0 S 1 1.00 0.88719890000E-01 1.0000000 P 1 1.00 0.14573991784 1.0000000 D 1 1.00 0.19303766548 1.0000000 F 1 1.00 0.32057808076 1.0000000 G 1 1.00 0.67072648216 1.0000000 **** Ga 0 S 1 1.00 0.66907365746E-01 1.0000000 P 1 1.00 0.67353194172E-01 1.0000000 D 1 1.00 0.81245696063E-01 1.0000000 F 1 1.00 0.72809157783E-01 1.0000000 G 1 1.00 0.13836370517 1.0000000 **** Ge 0 S 1 1.00 0.68456832533E-01 1.0000000 P 1 1.00 0.62952752868E-01 1.0000000 D 1 1.00 0.93719538811E-01 1.0000000 F 1 1.00 0.10391387147 1.0000000 G 1 1.00 0.21313134732 1.0000000 **** As 0 S 1 1.00 0.44510539358E-01 1.0000000 P 1 1.00 0.77565378252E-01 1.0000000 D 1 1.00 0.64849366320E-01 1.0000000 F 1 1.00 0.13197336307 1.0000000 G 1 1.00 0.26889635998 1.0000000 **** Se 0 S 1 1.00 0.59231987243E-01 1.0000000 P 1 1.00 0.94953496087E-01 1.0000000 D 1 1.00 0.84832618318E-01 1.0000000 F 1 1.00 0.16171862063 1.0000000 G 1 1.00 0.31324898123 1.0000000 **** Br 0 S 1 1.00 0.95725454946E-01 1.0000000 P 1 1.00 0.10320557000 1.0000000 D 1 1.00 0.12313503253 1.0000000 F 1 1.00 0.19945647738 1.0000000 G 1 1.00 0.43233681670 1.0000000 **** Kr 0 S 1 1.00 0.78958258477E-01 1.0000000 P 1 1.00 0.10367144547 1.0000000 D 1 1.00 0.16260914954 1.0000000 F 1 1.00 0.25907858896 1.0000000 G 1 1.00 0.53594545709 1.0000000 **** libint-2.3.0-beta.3/lib/basis/augmentation-cc-pvtz.g94000066400000000000000000000227571303576675600223610ustar00rootroot00000000000000! aug-cc-pVTZ Diffuse EMSL Basis Set Exchange Library 1/2/16 11:25 AM ! Elements References ! -------- --------- ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). ! B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, ! 6796 (1992). ! Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). ! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) ! **** H 0 S 1 1.00 0.0252600 1.0000000 P 1 1.00 0.1020000 1.0000000 D 1 1.00 0.2470000 1.0000000 **** He 0 S 1 1.00 0.0513800 1.0000000 P 1 1.00 0.1993000 1.0000000 D 1 1.00 0.4592000 1.0000000 **** Li 0 S 1 1.00 0.0076000 1.0000000 P 1 1.00 0.0091000 1.0000000 D 1 1.00 0.0371000 1.0000000 F 1 1.00 0.0816000 1.0000000 **** Be 0 S 1 1.00 0.0150300 1.0000000 P 1 1.00 0.0070600 1.0000000 D 1 1.00 0.0654000 1.0000000 F 1 1.00 0.1533000 1.0000000 **** B 0 S 1 1.00 0.0291400 1.0000000 P 1 1.00 0.0209600 1.0000000 D 1 1.00 0.0604000 1.0000000 F 1 1.00 0.1630000 1.0000000 **** C 0 S 1 1.00 0.0440200 1.0000000 P 1 1.00 0.0356900 1.0000000 D 1 1.00 0.1000000 1.0000000 F 1 1.00 0.2680000 1.0000000 **** N 0 S 1 1.00 0.0576000 1.0000000 P 1 1.00 0.0491000 1.0000000 D 1 1.00 0.1510000 1.0000000 F 1 1.00 0.3640000 1.0000000 **** O 0 S 1 1.00 0.0737600 1.0000000 P 1 1.00 0.0597400 1.0000000 D 1 1.00 0.2140000 1.0000000 F 1 1.00 0.5000000 1.0000000 **** F 0 S 1 1.00 0.0915800 1.0000000 P 1 1.00 0.0736100 1.0000000 D 1 1.00 0.2920000 1.0000000 F 1 1.00 0.7240000 1.0000000 **** Ne 0 S 1 1.00 0.1133000 1.0000000 P 1 1.00 0.0917500 1.0000000 D 1 1.00 0.3860000 1.0000000 F 1 1.00 1.0840000 1.0000000 **** Na 0 S 1 1.00 0.0066500 1.0000000 P 1 1.00 0.0070000 1.0000000 D 1 1.00 0.0223000 1.0000000 F 1 1.00 0.0714000 1.0000000 **** Mg 0 S 1 1.00 0.0129000 1.0000000 P 1 1.00 0.0074500 1.0000000 D 1 1.00 0.0468000 1.0000000 F 1 1.00 0.0940000 1.0000000 **** Al 0 S 1 1.00 0.0221000 1.0000000 P 1 1.00 0.0146000 1.0000000 D 1 1.00 0.0356000 1.0000000 F 1 1.00 0.0858000 1.0000000 **** Si 0 S 1 1.00 0.0330000 1.0000000 P 1 1.00 0.0237000 1.0000000 D 1 1.00 0.0556000 1.0000000 F 1 1.00 0.1250000 1.0000000 **** P 0 S 1 1.00 0.0409000 1.0000000 P 1 1.00 0.0307000 1.0000000 D 1 1.00 0.0775000 1.0000000 F 1 1.00 0.1650000 1.0000000 **** S 0 S 1 1.00 0.0497000 1.0000000 P 1 1.00 0.0351000 1.0000000 D 1 1.00 0.1010000 1.0000000 F 1 1.00 0.2180000 1.0000000 **** Cl 0 S 1 1.00 0.0591000 1.0000000 P 1 1.00 0.0419000 1.0000000 D 1 1.00 0.1350000 1.0000000 F 1 1.00 0.3120000 1.0000000 **** Ar 0 S 1 1.00 0.0685000 1.0000000 P 1 1.00 0.0487000 1.0000000 D 1 1.00 0.1690000 1.0000000 F 1 1.00 0.4060000 1.0000000 **** Sc 0 S 1 1.00 1.110000E-02 1.0000000 P 1 1.00 1.066000E-02 1.0000000 D 1 1.00 1.244000E-02 1.0000000 F 1 1.00 4.063000E-02 1.0000000 G 1 1.00 9.473000E-02 1.0000000 **** Ti 0 S 1 1.00 0.0117300 1.0000000 P 1 1.00 0.0117600 1.0000000 D 1 1.00 0.0172600 1.0000000 F 1 1.00 0.0826600 1.0000000 G 1 1.00 0.2114800 1.0000000 **** V 0 S 1 1.00 0.0123200 1.0000000 P 1 1.00 0.0124400 1.0000000 D 1 1.00 0.0225600 1.0000000 F 1 1.00 0.1311200 1.0000000 G 1 1.00 0.3846500 1.0000000 **** Cr 0 S 1 1.00 0.0124700 1.0000000 P 1 1.00 0.0130700 1.0000000 D 1 1.00 0.0251700 1.0000000 F 1 1.00 0.1763600 1.0000000 G 1 1.00 0.5132900 1.0000000 **** Mn 0 S 1 1.00 0.0133500 1.0000000 P 1 1.00 0.0138000 1.0000000 D 1 1.00 0.0287500 1.0000000 F 1 1.00 0.2226000 1.0000000 G 1 1.00 0.6321300 1.0000000 **** Fe 0 S 1 1.00 0.0140100 1.0000000 P 1 1.00 0.0140700 1.0000000 D 1 1.00 0.0324300 1.0000000 F 1 1.00 0.2749000 1.0000000 G 1 1.00 0.7871600 1.0000000 **** Co 0 S 1 1.00 0.0145900 1.0000000 P 1 1.00 0.0152500 1.0000000 D 1 1.00 0.0362500 1.0000000 F 1 1.00 0.3271500 1.0000000 G 1 1.00 0.9581400 1.0000000 **** Ni 0 S 1 1.00 0.0151600 1.0000000 P 1 1.00 0.0150200 1.0000000 D 1 1.00 0.0406700 1.0000000 F 1 1.00 0.4083000 1.0000000 G 1 1.00 1.2048500 1.0000000 **** Cu 0 S 1 1.00 0.0157200 1.0000000 P 1 1.00 0.0154500 1.0000000 D 1 1.00 0.0659100 1.0000000 F 1 1.00 0.4617200 1.0000000 G 1 1.00 1.4597900 1.0000000 **** Zn 0 S 1 1.00 0.0162300 1.0000000 P 1 1.00 0.0159200 1.0000000 D 1 1.00 0.0904900 1.0000000 F 1 1.00 0.5486100 1.0000000 G 1 1.00 1.8293300 1.0000000 **** Ga 0 S 1 1.00 0.0143980 1.0000000 P 1 1.00 0.0193000 1.0000000 D 1 1.00 0.0387000 1.0000000 F 1 1.00 0.0980000 1.0000000 **** Ge 0 S 1 1.00 0.0273700 1.0000000 P 1 1.00 0.0213680 1.0000000 D 1 1.00 0.0528000 1.0000000 F 1 1.00 0.1323000 1.0000000 **** As 0 S 1 1.00 0.0334070 1.0000000 P 1 1.00 0.0267990 1.0000000 D 1 1.00 0.0700000 1.0000000 F 1 1.00 0.1690000 1.0000000 **** Se 0 S 1 1.00 0.0392010 1.0000000 P 1 1.00 0.0302510 1.0000000 D 1 1.00 0.0837000 1.0000000 F 1 1.00 0.1880000 1.0000000 **** Br 0 S 1 1.00 0.0455930 1.0000000 P 1 1.00 0.0351420 1.0000000 D 1 1.00 0.1047000 1.0000000 F 1 1.00 0.2580000 1.0000000 **** Kr 0 S 1 1.00 0.0519850 1.0000000 P 1 1.00 0.0400330 1.0000000 D 1 1.00 0.1257000 1.0000000 F 1 1.00 0.3280000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/cc-pv5z-ri.g94000066400000000000000000001300301303576675600201610ustar00rootroot00000000000000! cc-pV5Z-RI EMSL Basis Set Exchange Library 11/01/15 15:14 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar : Christof Hattig, Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-? basis sets for H to Ar and QZVPP basis sets for Li to Kr, Physical Chemistry Chemical Physics 7, 59 (2005). ! **** H 0 S 1 1.00 23.321500000 1.0000000 S 1 1.00 4.9229700000 1.0000000 S 1 1.00 1.7751000000 1.0000000 S 1 1.00 0.99421800000 1.0000000 S 1 1.00 0.50605400000 1.0000000 S 1 1.00 0.23691100000 1.0000000 P 1 1.00 5.9745800000 1.0000000 P 1 1.00 2.0521700000 1.0000000 P 1 1.00 1.2486600000 1.0000000 P 1 1.00 0.80554500000 1.0000000 P 1 1.00 0.34789200000 1.0000000 D 1 1.00 3.8581600000 1.0000000 D 1 1.00 1.7106300000 1.0000000 D 1 1.00 0.97923700000 1.0000000 D 1 1.00 0.62536600000 1.0000000 F 1 1.00 3.1015100000 1.0000000 F 1 1.00 1.1981100000 1.0000000 F 1 1.00 0.57287300000 1.0000000 G 1 1.00 2.9878000000 1.0000000 G 1 1.00 1.2319200000 1.0000000 H 1 1.00 3.2473900000 1.0000000 **** He 0 S 1 1.00 69.957700000 1.0000000 S 1 1.00 15.569200000 1.0000000 S 1 1.00 5.0269400000 1.0000000 S 1 1.00 1.9974600000 1.0000000 S 1 1.00 0.84799900000 1.0000000 S 1 1.00 0.37325700000 1.0000000 P 1 1.00 14.241400000 1.0000000 P 1 1.00 4.7851000000 1.0000000 P 1 1.00 3.2881400000 1.0000000 P 1 1.00 1.8993300000 1.0000000 P 1 1.00 0.77221800000 1.0000000 D 1 1.00 11.057200000 1.0000000 D 1 1.00 5.7622300000 1.0000000 D 1 1.00 3.5200600000 1.0000000 D 1 1.00 1.3400900000 1.0000000 F 1 1.00 8.2914600000 1.0000000 F 1 1.00 5.4501100000 1.0000000 F 1 1.00 2.2671400000 1.0000000 G 1 1.00 8.2203100000 1.0000000 G 1 1.00 4.1598200000 1.0000000 H 1 1.00 5.8480000000 1.0000000 **** Li 0 S 1 1.00 115.55300000 1.0000000 S 1 1.00 24.228600000 1.0000000 S 1 1.00 7.7953700000 1.0000000 S 1 1.00 2.8913600000 1.0000000 S 1 1.00 1.4239400000 1.0000000 S 1 1.00 0.70591700000 1.0000000 S 1 1.00 0.38012300000 1.0000000 S 1 1.00 0.24690100000 1.0000000 S 1 1.00 0.12353200000 1.0000000 S 1 1.00 0.64288100000E-01 1.0000000 P 1 1.00 20.093900000 1.0000000 P 1 1.00 6.0814900000 1.0000000 P 1 1.00 2.3472600000 1.0000000 P 1 1.00 1.0299500000 1.0000000 P 1 1.00 0.52019000000 1.0000000 P 1 1.00 0.22327600000 1.0000000 P 1 1.00 0.12126100000 1.0000000 P 1 1.00 0.72777500000E-01 1.0000000 D 1 1.00 6.9635800000 1.0000000 D 1 1.00 2.6815300000 1.0000000 D 1 1.00 1.3516300000 1.0000000 D 1 1.00 0.77189300000 1.0000000 D 1 1.00 0.33964400000 1.0000000 D 1 1.00 0.17345200000 1.0000000 D 1 1.00 0.10107800000 1.0000000 F 1 1.00 3.2294900000 1.0000000 F 1 1.00 1.3492900000 1.0000000 F 1 1.00 0.76464000000 1.0000000 F 1 1.00 0.41551900000 1.0000000 F 1 1.00 0.25928000000 1.0000000 F 1 1.00 0.15601300000 1.0000000 G 1 1.00 1.8196400000 1.0000000 G 1 1.00 0.85651700000 1.0000000 G 1 1.00 0.43491000000 1.0000000 G 1 1.00 0.19618800000 1.0000000 H 1 1.00 1.1852800000 1.0000000 H 1 1.00 0.59867200000 1.0000000 H 1 1.00 0.42711900000 1.0000000 I 1 1.00 0.59867200000 1.0000000 **** Be 0 S 1 1.00 155.47600000 1.0000000 S 1 1.00 33.616500000 1.0000000 S 1 1.00 9.8657500000 1.0000000 S 1 1.00 5.1872300000 1.0000000 S 1 1.00 2.0482500000 1.0000000 S 1 1.00 0.94182400000 1.0000000 S 1 1.00 0.49437300000 1.0000000 S 1 1.00 0.30452100000 1.0000000 S 1 1.00 0.16818800000 1.0000000 S 1 1.00 0.90836400000E-01 1.0000000 P 1 1.00 29.226300000 1.0000000 P 1 1.00 8.1908700000 1.0000000 P 1 1.00 3.2447000000 1.0000000 P 1 1.00 1.2746400000 1.0000000 P 1 1.00 0.59488500000 1.0000000 P 1 1.00 0.28937200000 1.0000000 P 1 1.00 0.14848700000 1.0000000 P 1 1.00 0.78546500000E-01 1.0000000 D 1 1.00 9.7761000000 1.0000000 D 1 1.00 3.8180200000 1.0000000 D 1 1.00 1.7338300000 1.0000000 D 1 1.00 0.89738600000 1.0000000 D 1 1.00 0.45392700000 1.0000000 D 1 1.00 0.23838900000 1.0000000 D 1 1.00 0.13695500000 1.0000000 F 1 1.00 4.0910400000 1.0000000 F 1 1.00 1.7613900000 1.0000000 F 1 1.00 0.87499200000 1.0000000 F 1 1.00 0.49708200000 1.0000000 F 1 1.00 0.33084200000 1.0000000 F 1 1.00 0.20529400000 1.0000000 G 1 1.00 2.3561400000 1.0000000 G 1 1.00 0.72703900000 1.0000000 G 1 1.00 0.51533000000 1.0000000 G 1 1.00 0.38035100000 1.0000000 H 1 1.00 1.5046200000 1.0000000 H 1 1.00 0.67221100000 1.0000000 H 1 1.00 0.51170800000 1.0000000 I 1 1.00 0.67221100000 1.0000000 **** B 0 S 1 1.00 142.71500000 1.0000000 S 1 1.00 34.757300000 1.0000000 S 1 1.00 9.0633200000 1.0000000 S 1 1.00 4.1249400000 1.0000000 S 1 1.00 2.1032800000 1.0000000 S 1 1.00 1.0433100000 1.0000000 S 1 1.00 0.59186700000 1.0000000 S 1 1.00 0.38749500000 1.0000000 S 1 1.00 0.19357900000 1.0000000 S 1 1.00 0.10011500000 1.0000000 P 1 1.00 36.802300000 1.0000000 P 1 1.00 9.8925600000 1.0000000 P 1 1.00 3.5489200000 1.0000000 P 1 1.00 1.6771100000 1.0000000 P 1 1.00 0.92642000000 1.0000000 P 1 1.00 0.44547300000 1.0000000 P 1 1.00 0.24868100000 1.0000000 P 1 1.00 0.14019500000 1.0000000 D 1 1.00 10.808500000 1.0000000 D 1 1.00 4.5546100000 1.0000000 D 1 1.00 2.2028700000 1.0000000 D 1 1.00 1.0566500000 1.0000000 D 1 1.00 0.49516400000 1.0000000 D 1 1.00 0.26464900000 1.0000000 D 1 1.00 0.16507300000 1.0000000 F 1 1.00 4.9089700000 1.0000000 F 1 1.00 2.4835600000 1.0000000 F 1 1.00 1.4211700000 1.0000000 F 1 1.00 0.72430000000 1.0000000 F 1 1.00 0.39886000000 1.0000000 F 1 1.00 0.24239700000 1.0000000 G 1 1.00 3.5601700000 1.0000000 G 1 1.00 1.3641900000 1.0000000 G 1 1.00 0.66230700000 1.0000000 G 1 1.00 0.39377000000 1.0000000 H 1 1.00 1.8523700000 1.0000000 H 1 1.00 0.99433300000 1.0000000 H 1 1.00 0.62590000000 1.0000000 I 1 1.00 1.1301800000 1.0000000 **** C 0 S 1 1.00 247.06400000 1.0000000 S 1 1.00 53.400400000 1.0000000 S 1 1.00 13.932000000 1.0000000 S 1 1.00 6.1517900000 1.0000000 S 1 1.00 2.8382700000 1.0000000 S 1 1.00 1.6979800000 1.0000000 S 1 1.00 0.94476300000 1.0000000 S 1 1.00 0.55580600000 1.0000000 S 1 1.00 0.25743300000 1.0000000 S 1 1.00 0.11849800000 1.0000000 P 1 1.00 51.517500000 1.0000000 P 1 1.00 14.097200000 1.0000000 P 1 1.00 5.0531900000 1.0000000 P 1 1.00 2.5407900000 1.0000000 P 1 1.00 1.4205900000 1.0000000 P 1 1.00 0.70514500000 1.0000000 P 1 1.00 0.35361200000 1.0000000 P 1 1.00 0.22379300000 1.0000000 D 1 1.00 12.844800000 1.0000000 D 1 1.00 4.9999100000 1.0000000 D 1 1.00 3.0001500000 1.0000000 D 1 1.00 1.6399800000 1.0000000 D 1 1.00 0.75996400000 1.0000000 D 1 1.00 0.41301300000 1.0000000 D 1 1.00 0.21174900000 1.0000000 F 1 1.00 7.5597500000 1.0000000 F 1 1.00 3.1165400000 1.0000000 F 1 1.00 2.0543600000 1.0000000 F 1 1.00 1.1141800000 1.0000000 F 1 1.00 0.60318400000 1.0000000 F 1 1.00 0.33462700000 1.0000000 G 1 1.00 4.2441000000 1.0000000 G 1 1.00 2.1559900000 1.0000000 G 1 1.00 1.0231500000 1.0000000 G 1 1.00 0.59323500000 1.0000000 H 1 1.00 2.7021900000 1.0000000 H 1 1.00 1.5080800000 1.0000000 H 1 1.00 0.86012500000 1.0000000 I 1 1.00 1.7025800000 1.0000000 **** N 0 S 1 1.00 330.81400000 1.0000000 S 1 1.00 72.692500000 1.0000000 S 1 1.00 18.515300000 1.0000000 S 1 1.00 8.5691000000 1.0000000 S 1 1.00 3.8096600000 1.0000000 S 1 1.00 2.2483400000 1.0000000 S 1 1.00 1.3124100000 1.0000000 S 1 1.00 0.75863700000 1.0000000 S 1 1.00 0.37887900000 1.0000000 S 1 1.00 0.17588800000 1.0000000 P 1 1.00 66.987000000 1.0000000 P 1 1.00 18.749800000 1.0000000 P 1 1.00 7.4806400000 1.0000000 P 1 1.00 3.7612400000 1.0000000 P 1 1.00 2.0756100000 1.0000000 P 1 1.00 0.99065200000 1.0000000 P 1 1.00 0.51942900000 1.0000000 P 1 1.00 0.31199100000 1.0000000 D 1 1.00 17.120900000 1.0000000 D 1 1.00 5.8105200000 1.0000000 D 1 1.00 3.5506300000 1.0000000 D 1 1.00 2.2621800000 1.0000000 D 1 1.00 1.1053700000 1.0000000 D 1 1.00 0.56858000000 1.0000000 D 1 1.00 0.28193800000 1.0000000 F 1 1.00 10.195600000 1.0000000 F 1 1.00 4.6114900000 1.0000000 F 1 1.00 2.8184600000 1.0000000 F 1 1.00 1.5443300000 1.0000000 F 1 1.00 0.89507500000 1.0000000 F 1 1.00 0.47044000000 1.0000000 G 1 1.00 5.4789200000 1.0000000 G 1 1.00 3.0534700000 1.0000000 G 1 1.00 1.4827700000 1.0000000 G 1 1.00 0.84487500000 1.0000000 H 1 1.00 3.9045700000 1.0000000 H 1 1.00 2.2940200000 1.0000000 H 1 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Elements References ! -------- ---------- ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). ! Li : Unofficial set from D. Feller. ! B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! Na - Mg: Unofficial set from D. Feller. ! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). ! Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). ! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., 123, 064107 (2005) ! Ga - Kr: A.K. Wilson, D.E. Woon,K.A. Peterson, T.H.Dunning, Jr., J. Chem. 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1.0000000 **** libint-2.3.0-beta.3/lib/basis/cc-pv6z.g94000066400000000000000000001367111303576675600175660ustar00rootroot00000000000000! cc-pV6Z EMSL Basis Set Exchange Library 1/2/16 11:21 AM ! Elements References ! -------- ---------- ! H: K.A. Peterson, D.E. Woon and T. H. Dunning, Jr., (to be published). ! B - Ne: A. K. Wilson, T. v. Mourik and T. H. Dunning, Jr., J. Mol. Struct. ! (THEOCHEM) 388, 339 (1997). ! S: J.G. Hill, S. Mazumder, and K.A. Peterson, Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar, Journal of Chemical Physics 132, 054108 (2010). ! **** H 0 S 5 1.00 1776.7755600 0.0000440 254.0177120 0.0003720 54.6980390 0.0020940 15.0183440 0.0088630 4.91507800 0.0305400 S 1 1.00 1.79492400 1.0000000 S 1 1.00 0.71071600 1.0000000 S 1 1.00 0.30480200 1.0000000 S 1 1.00 0.13804600 1.0000000 S 1 1.00 0.06215700 1.0000000 P 1 1.00 8.6490000 1.0000000 P 1 1.00 3.4300000 1.0000000 P 1 1.00 1.3600000 1.0000000 P 1 1.00 0.5390000 1.0000000 P 1 1.00 0.2140000 1.0000000 D 1 1.00 4.4530000 1.0000000 D 1 1.00 1.9580000 1.0000000 D 1 1.00 0.8610000 1.0000000 D 1 1.00 0.3780000 1.0000000 F 1 1.00 4.1000000 1.0000000 F 1 1.00 1.7800000 1.0000000 F 1 1.00 0.7730000 1.0000000 G 1 1.00 3.1990000 1.0000000 G 1 1.00 1.3260000 1.0000000 H 1 1.00 2.6530000 1.0000000 **** He 0 S 5 1.00 4785.0000000 0.0000006 717.0000000 0.0000047 163.2000000 0.0000244 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1.8743000 1.0000000 H 1 1.00 0.8871000 1.0000000 I 1 1.00 1.5066000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/cc-pvdz-f12-cabs.g94000066400000000000000000000553401303576675600211360ustar00rootroot00000000000000! Recovered from: http://tyr0.chem.wsu.edu/~kipeters/basissets/optri1_basis.html ! Published in: K.E. Yousaf and K.A. Peterson, J. Chem. Phys. 129, 184108 (2008). ! Li Be Na Mg: from EMSL Basis Set Exchange Library, J. Grant Hill and Kirk A. Peterson, Phys. Chem. Chem. Phys. 12, 10460 (2010) ! Auxiliary RI (OptRI) matched to the cc-pVnZ-F12 Basis Set ! This should be used within the CABS/CABS+ framework with the above orbital set **** H 0 S 1 1.00 2.296806000000e+00 1.000000000000e+00 S 1 1.00 7.866854000000e-01 1.000000000000e+00 S 1 1.00 1.569516000000e-01 1.000000000000e+00 P 1 1.00 5.313952000000e+00 1.000000000000e+00 P 1 1.00 1.654942000000e+00 1.000000000000e+00 P 1 1.00 7.362720000000e-01 1.000000000000e+00 D 1 1.00 1.661771000000e+00 1.000000000000e+00 D 1 1.00 4.585007000000e-01 1.000000000000e+00 **** Li 0 S 1 1.00 3.537126000000e-01 1.000000000000e+00 S 1 1.00 2.125887000000e-01 1.000000000000e+00 S 1 1.00 5.747470000000e-02 1.000000000000e+00 S 1 1.00 2.102720000000e-02 1.000000000000e+00 P 1 1.00 3.997171000000e-01 1.000000000000e+00 P 1 1.00 1.075101000000e-01 1.000000000000e+00 P 1 1.00 3.793470000000e-02 1.000000000000e+00 P 1 1.00 1.409190000000e-02 1.000000000000e+00 D 1 1.00 5.642437000000e-01 1.000000000000e+00 D 1 1.00 2.119040000000e-01 1.000000000000e+00 D 1 1.00 9.176880000000e-02 1.000000000000e+00 D 1 1.00 3.499150000000e-02 1.000000000000e+00 F 1 1.00 5.538977000000e-01 1.000000000000e+00 F 1 1.00 2.955732000000e-01 1.000000000000e+00 F 1 1.00 8.517340000000e-02 1.000000000000e+00 G 1 1.00 2.690192000000e-01 1.000000000000e+00 **** Be 0 S 1 1.00 8.779700000000e-01 1.000000000000e+00 S 1 1.00 4.595400000000e-01 1.000000000000e+00 S 1 1.00 1.143600000000e-01 1.000000000000e+00 S 1 1.00 2.915000000000e-02 1.000000000000e+00 P 1 1.00 9.745900000000e-01 1.000000000000e+00 P 1 1.00 2.901600000000e-01 1.000000000000e+00 P 1 1.00 9.412000000000e-02 1.000000000000e+00 P 1 1.00 3.230000000000e-02 1.000000000000e+00 D 1 1.00 8.795200000000e-01 1.000000000000e+00 D 1 1.00 4.741100000000e-01 1.000000000000e+00 D 1 1.00 1.989800000000e-01 1.000000000000e+00 D 1 1.00 8.909740000000e-02 1.000000000000e+00 F 1 1.00 1.195245700000e+00 1.000000000000e+00 F 1 1.00 3.501042000000e-01 1.000000000000e+00 F 1 1.00 8.898930000000e-02 1.000000000000e+00 G 1 1.00 5.609638000000e-01 1.000000000000e+00 **** B 0 S 1 1.00 3.835311000000e+00 1.000000000000e+00 S 1 1.00 1.418319000000e+00 1.000000000000e+00 S 1 1.00 2.322745000000e-01 1.000000000000e+00 S 1 1.00 5.130215000000e-02 1.000000000000e+00 P 1 1.00 2.106902000000e+00 1.000000000000e+00 P 1 1.00 4.453153000000e-01 1.000000000000e+00 P 1 1.00 1.375555000000e-01 1.000000000000e+00 P 1 1.00 3.955853000000e-02 1.000000000000e+00 D 1 1.00 2.410297000000e+00 1.000000000000e+00 D 1 1.00 1.262179000000e+00 1.000000000000e+00 D 1 1.00 4.481527000000e-01 1.000000000000e+00 D 1 1.00 1.545639000000e-01 1.000000000000e+00 F 1 1.00 1.828500000000e+00 1.000000000000e+00 F 1 1.00 7.431013000000e-01 1.000000000000e+00 F 1 1.00 3.022620000000e-01 1.000000000000e+00 G 1 1.00 6.940204000000e-01 1.000000000000e+00 **** C 0 S 1 1.00 5.222730000000e+00 1.000000000000e+00 S 1 1.00 2.160443000000e+00 1.000000000000e+00 S 1 1.00 4.870733000000e-01 1.000000000000e+00 S 1 1.00 7.432538000000e-02 1.000000000000e+00 P 1 1.00 2.082292000000e+00 1.000000000000e+00 P 1 1.00 5.742879000000e-01 1.000000000000e+00 P 1 1.00 2.558889000000e-01 1.000000000000e+00 P 1 1.00 8.094619000000e-02 1.000000000000e+00 D 1 1.00 4.731509000000e+00 1.000000000000e+00 D 1 1.00 1.753517000000e+00 1.000000000000e+00 D 1 1.00 6.665996000000e-01 1.000000000000e+00 D 1 1.00 1.554832000000e-01 1.000000000000e+00 F 1 1.00 3.082340000000e+00 1.000000000000e+00 F 1 1.00 1.078091000000e+00 1.000000000000e+00 F 1 1.00 4.004624000000e-01 1.000000000000e+00 G 1 1.00 1.042378000000e+00 1.000000000000e+00 **** N 0 S 1 1.00 8.237646000000e+00 1.000000000000e+00 S 1 1.00 1.935275000000e+00 1.000000000000e+00 S 1 1.00 5.917685000000e-01 1.000000000000e+00 S 1 1.00 1.194033000000e-01 1.000000000000e+00 P 1 1.00 3.169808000000e+00 1.000000000000e+00 P 1 1.00 8.312943000000e-01 1.000000000000e+00 P 1 1.00 2.581226000000e-01 1.000000000000e+00 P 1 1.00 1.059478000000e-01 1.000000000000e+00 D 1 1.00 7.581668000000e+00 1.000000000000e+00 D 1 1.00 2.691946000000e+00 1.000000000000e+00 D 1 1.00 8.931832000000e-01 1.000000000000e+00 D 1 1.00 2.423124000000e-01 1.000000000000e+00 F 1 1.00 3.959636000000e+00 1.000000000000e+00 F 1 1.00 1.325352000000e+00 1.000000000000e+00 F 1 1.00 4.693149000000e-01 1.000000000000e+00 G 1 1.00 1.404060000000e+00 1.000000000000e+00 **** O 0 S 1 1.00 1.375682000000e+01 1.000000000000e+00 S 1 1.00 2.646458000000e+00 1.000000000000e+00 S 1 1.00 1.024923000000e+00 1.000000000000e+00 S 1 1.00 1.261392000000e-01 1.000000000000e+00 P 1 1.00 5.869474000000e+00 1.000000000000e+00 P 1 1.00 1.070570000000e+00 1.000000000000e+00 P 1 1.00 3.279170000000e-01 1.000000000000e+00 P 1 1.00 1.054653000000e-01 1.000000000000e+00 D 1 1.00 1.033898000000e+01 1.000000000000e+00 D 1 1.00 3.486805000000e+00 1.000000000000e+00 D 1 1.00 8.377058000000e-01 1.000000000000e+00 D 1 1.00 2.353998000000e-01 1.000000000000e+00 F 1 1.00 5.386076000000e+00 1.000000000000e+00 F 1 1.00 1.790236000000e+00 1.000000000000e+00 F 1 1.00 6.282819000000e-01 1.000000000000e+00 G 1 1.00 1.837474000000e+00 1.000000000000e+00 **** F 0 S 1 1.00 1.472057000000e+01 1.000000000000e+00 S 1 1.00 4.831321000000e+00 1.000000000000e+00 S 1 1.00 8.797098000000e-01 1.000000000000e+00 S 1 1.00 1.364431000000e-01 1.000000000000e+00 P 1 1.00 5.168668000000e+00 1.000000000000e+00 P 1 1.00 1.354802000000e+00 1.000000000000e+00 P 1 1.00 5.023383000000e-01 1.000000000000e+00 P 1 1.00 1.094858000000e-01 1.000000000000e+00 D 1 1.00 8.813819000000e+00 1.000000000000e+00 D 1 1.00 3.869716000000e+00 1.000000000000e+00 D 1 1.00 8.671249000000e-01 1.000000000000e+00 D 1 1.00 3.827709000000e-01 1.000000000000e+00 F 1 1.00 6.798897000000e+00 1.000000000000e+00 F 1 1.00 2.225527000000e+00 1.000000000000e+00 F 1 1.00 7.644025000000e-01 1.000000000000e+00 G 1 1.00 2.374534000000e+00 1.000000000000e+00 **** Ne 0 S 1 1.00 2.231444000000e+01 1.000000000000e+00 S 1 1.00 9.016400000000e+00 1.000000000000e+00 S 1 1.00 1.154658000000e+00 1.000000000000e+00 S 1 1.00 2.463807000000e-01 1.000000000000e+00 P 1 1.00 6.998798000000e+00 1.000000000000e+00 P 1 1.00 1.710804000000e+00 1.000000000000e+00 P 1 1.00 7.085191000000e-01 1.000000000000e+00 P 1 1.00 1.779225000000e-01 1.000000000000e+00 D 1 1.00 1.109316000000e+01 1.000000000000e+00 D 1 1.00 4.379244000000e+00 1.000000000000e+00 D 1 1.00 1.559531000000e+00 1.000000000000e+00 D 1 1.00 4.773386000000e-01 1.000000000000e+00 F 1 1.00 8.430239000000e+00 1.000000000000e+00 F 1 1.00 2.751774000000e+00 1.000000000000e+00 F 1 1.00 9.299593000000e-01 1.000000000000e+00 G 1 1.00 2.867725000000e+00 1.000000000000e+00 **** Na 0 S 1 1.00 2.934741000000e+00 1.000000000000e+00 S 1 1.00 3.486070000000e-01 1.000000000000e+00 S 1 1.00 9.267600000000e-02 1.000000000000e+00 S 1 1.00 1.185500000000e-02 1.000000000000e+00 P 1 1.00 1.089199300000e+01 1.000000000000e+00 P 1 1.00 1.200796000000e+00 1.000000000000e+00 P 1 1.00 3.334490000000e-01 1.000000000000e+00 P 1 1.00 6.861900000000e-02 1.000000000000e+00 P 1 1.00 1.150700000000e-02 1.000000000000e+00 D 1 1.00 5.531544000000e+00 1.000000000000e+00 D 1 1.00 3.157640000000e-01 1.000000000000e+00 D 1 1.00 1.445770000000e-01 1.000000000000e+00 D 1 1.00 8.498700000000e-02 1.000000000000e+00 F 1 1.00 7.110334000000e-01 1.000000000000e+00 F 1 1.00 2.653676000000e-01 1.000000000000e+00 F 1 1.00 4.613480000000e-02 1.000000000000e+00 G 1 1.00 2.382696100000e+00 1.000000000000e+00 **** Mg 0 S 1 1.00 3.503953000000e+00 1.000000000000e+00 S 1 1.00 2.288600000000e-01 1.000000000000e+00 S 1 1.00 5.860400000000e-02 1.000000000000e+00 S 1 1.00 2.546500000000e-02 1.000000000000e+00 P 1 1.00 7.221093000000e+00 1.000000000000e+00 P 1 1.00 1.504399000000e+00 1.000000000000e+00 P 1 1.00 4.797700000000e-01 1.000000000000e+00 P 1 1.00 1.288007000000e-01 1.000000000000e+00 P 1 1.00 4.769700000000e-02 1.000000000000e+00 D 1 1.00 5.746645000000e+00 1.000000000000e+00 D 1 1.00 8.879130000000e-01 1.000000000000e+00 D 1 1.00 5.971400000000e-01 1.000000000000e+00 D 1 1.00 1.335350000000e-01 1.000000000000e+00 F 1 1.00 9.318021000000e-01 1.000000000000e+00 F 1 1.00 5.929790000000e-01 1.000000000000e+00 F 1 1.00 2.338778000000e-01 1.000000000000e+00 G 1 1.00 2.660970000000e-01 1.000000000000e+00 **** Al 0 S 1 1.00 4.619551000000e+00 1.000000000000e+00 S 1 1.00 6.582231000000e-01 1.000000000000e+00 S 1 1.00 1.750165000000e-01 1.000000000000e+00 S 1 1.00 3.682895000000e-02 1.000000000000e+00 P 1 1.00 6.499987000000e+00 1.000000000000e+00 P 1 1.00 1.387193000000e+00 1.000000000000e+00 P 1 1.00 2.287209000000e-01 1.000000000000e+00 P 1 1.00 2.948695000000e-02 1.000000000000e+00 D 1 1.00 5.993944000000e+00 1.000000000000e+00 D 1 1.00 3.046277000000e+00 1.000000000000e+00 D 1 1.00 7.056359000000e-01 1.000000000000e+00 D 1 1.00 2.042111000000e-01 1.000000000000e+00 F 1 1.00 1.109968000000e+00 1.000000000000e+00 F 1 1.00 4.376858000000e-01 1.000000000000e+00 F 1 1.00 1.814204000000e-01 1.000000000000e+00 G 1 1.00 3.255076000000e-01 1.000000000000e+00 **** Si 0 S 1 1.00 6.681189000000e+00 1.000000000000e+00 S 1 1.00 6.600333000000e-01 1.000000000000e+00 S 1 1.00 1.609559000000e-01 1.000000000000e+00 S 1 1.00 5.004241000000e-02 1.000000000000e+00 P 1 1.00 6.906470000000e+00 1.000000000000e+00 P 1 1.00 1.021824000000e+00 1.000000000000e+00 P 1 1.00 1.427110000000e-01 1.000000000000e+00 P 1 1.00 4.072362000000e-02 1.000000000000e+00 D 1 1.00 7.505505000000e+00 1.000000000000e+00 D 1 1.00 4.921023000000e+00 1.000000000000e+00 D 1 1.00 1.154670000000e+00 1.000000000000e+00 D 1 1.00 3.693731000000e-01 1.000000000000e+00 F 1 1.00 3.380074000000e+00 1.000000000000e+00 F 1 1.00 5.671637000000e-01 1.000000000000e+00 F 1 1.00 2.418752000000e-01 1.000000000000e+00 G 1 1.00 4.564514000000e-01 1.000000000000e+00 **** P 0 S 1 1.00 6.088485000000e+00 1.000000000000e+00 S 1 1.00 1.098272000000e+00 1.000000000000e+00 S 1 1.00 2.569165000000e-01 1.000000000000e+00 S 1 1.00 6.210990000000e-02 1.000000000000e+00 P 1 1.00 1.208300000000e+01 1.000000000000e+00 P 1 1.00 1.201985000000e+00 1.000000000000e+00 P 1 1.00 3.012609000000e-01 1.000000000000e+00 P 1 1.00 6.356790000000e-02 1.000000000000e+00 D 1 1.00 1.191044000000e+01 1.000000000000e+00 D 1 1.00 5.413831000000e+00 1.000000000000e+00 D 1 1.00 1.411074000000e+00 1.000000000000e+00 D 1 1.00 4.400528000000e-01 1.000000000000e+00 F 1 1.00 4.259225000000e+00 1.000000000000e+00 F 1 1.00 6.983493000000e-01 1.000000000000e+00 F 1 1.00 2.881710000000e-01 1.000000000000e+00 G 1 1.00 5.961846000000e-01 1.000000000000e+00 **** S 0 S 1 1.00 7.502851000000e+00 1.000000000000e+00 S 1 1.00 1.548711000000e+00 1.000000000000e+00 S 1 1.00 3.694970000000e-01 1.000000000000e+00 S 1 1.00 7.676860000000e-02 1.000000000000e+00 P 1 1.00 1.275399000000e+01 1.000000000000e+00 P 1 1.00 1.788232000000e+00 1.000000000000e+00 P 1 1.00 2.969829000000e-01 1.000000000000e+00 P 1 1.00 7.320610000000e-02 1.000000000000e+00 D 1 1.00 1.725627000000e+01 1.000000000000e+00 D 1 1.00 6.723950000000e+00 1.000000000000e+00 D 1 1.00 1.560043000000e+00 1.000000000000e+00 D 1 1.00 4.978022000000e-01 1.000000000000e+00 F 1 1.00 4.846171000000e+00 1.000000000000e+00 F 1 1.00 8.983479000000e-01 1.000000000000e+00 F 1 1.00 3.612867000000e-01 1.000000000000e+00 G 1 1.00 7.478690000000e-01 1.000000000000e+00 **** Cl 0 S 1 1.00 9.460006000000e+00 1.000000000000e+00 S 1 1.00 2.010035000000e+00 1.000000000000e+00 S 1 1.00 4.406755000000e-01 1.000000000000e+00 S 1 1.00 1.054034000000e-01 1.000000000000e+00 P 1 1.00 1.510317000000e+01 1.000000000000e+00 P 1 1.00 2.114878000000e+00 1.000000000000e+00 P 1 1.00 3.597416000000e-01 1.000000000000e+00 P 1 1.00 7.313094000000e-02 1.000000000000e+00 D 1 1.00 3.500646000000e+01 1.000000000000e+00 D 1 1.00 1.035204000000e+01 1.000000000000e+00 D 1 1.00 4.147621000000e+00 1.000000000000e+00 D 1 1.00 5.612309000000e-01 1.000000000000e+00 F 1 1.00 6.022635000000e+00 1.000000000000e+00 F 1 1.00 1.069364000000e+00 1.000000000000e+00 F 1 1.00 4.213247000000e-01 1.000000000000e+00 G 1 1.00 9.124372000000e-01 1.000000000000e+00 **** Ar 0 S 1 1.00 1.014470000000e+01 1.000000000000e+00 S 1 1.00 1.988068000000e+00 1.000000000000e+00 S 1 1.00 4.934276000000e-01 1.000000000000e+00 S 1 1.00 1.119110000000e-01 1.000000000000e+00 P 1 1.00 1.659122000000e+01 1.000000000000e+00 P 1 1.00 2.205314000000e+00 1.000000000000e+00 P 1 1.00 4.765143000000e-01 1.000000000000e+00 P 1 1.00 9.514873000000e-02 1.000000000000e+00 D 1 1.00 3.806247000000e+01 1.000000000000e+00 D 1 1.00 1.340877000000e+01 1.000000000000e+00 D 1 1.00 5.246785000000e+00 1.000000000000e+00 D 1 1.00 6.438553000000e-01 1.000000000000e+00 F 1 1.00 7.179923000000e+00 1.000000000000e+00 F 1 1.00 1.260789000000e+00 1.000000000000e+00 F 1 1.00 4.917181000000e-01 1.000000000000e+00 G 1 1.00 1.083920000000e+00 1.000000000000e+00 **** libint-2.3.0-beta.3/lib/basis/cc-pvdz-f12.g94000066400000000000000000001155151303576675600202310ustar00rootroot00000000000000! cc-pVDZ-F12 EMSL Basis Set Exchange Library 7/17/15 3:08 PM ! Elements References ! -------- ---------- ! H He B C N O F Ne Al Si P S Cl Ar: K.A. Peterson, T.B. Adler, and H.-J. Werner, Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B?Ne, and Al?Ar, Journal of Chemical Physics 128, 084102 (2008). ! Li Be Na Mg: J. Grant Hill and Kirk A. Peterson, Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg, Physical Chemistry Chemical Physics 12, 10460 (2010). ! **** H 0 S 3 1.00 33.8700000 0.0060680 5.0950000 0.0453080 1.1590000 0.2028220 S 1 1.00 0.3258000 1.0000000 S 1 1.00 0.1027000 1.0000000 P 1 1.00 1.1046000 1.0000000 P 1 1.00 0.2845000 1.0000000 **** He 0 S 4 1.00 234.0000000 0.0025870 35.1600000 0.0195330 7.9890000 0.0909980 2.2120000 0.2720500 S 1 1.00 0.6669000 1.0000000 S 1 1.00 0.2089000 1.0000000 S 1 1.00 0.0513800 1.0000000 P 1 1.00 0.9781000 1.0000000 P 1 1.00 0.3590000 1.0000000 **** Li 0 S 9 1.00 5988.0000000 0.0001330 898.9000000 0.0010250 205.9000000 0.0052720 59.2400000 0.0209290 19.8700000 0.0663400 7.4060000 0.1657750 2.9300000 0.3150380 1.1890000 0.3935230 0.4798000 0.1908700 S 9 1.00 5988.0000000 -0.0000210 898.9000000 -0.0001610 205.9000000 -0.0008200 59.2400000 -0.0033260 19.8700000 -0.0105190 7.4060000 -0.0280970 2.9300000 -0.0559360 1.1890000 -0.0992370 0.4798000 -0.1121890 S 1 1.00 0.0750900 1.0000000 S 1 1.00 0.0283200 1.0000000 S 1 1.00 0.0076000 1.0000000 P 2 1.00 3.2660000 0.0086300 0.6511000 0.0475380 P 1 1.00 0.1696000 1.0000000 P 1 1.00 0.0557800 1.0000000 P 1 1.00 0.0205000 1.0000000 P 1 1.00 0.0091000 1.0000000 D 1 1.00 0.1484380 1.0000000 D 1 1.00 0.0684730 1.0000000 **** Be 0 S 9 1.00 6863.0000000 0.0002360 1030.0000000 0.0018260 234.7000000 0.0094520 66.5600000 0.0379570 21.6900000 0.1199650 7.7340000 0.2821620 2.9160000 0.4274040 1.1300000 0.2662780 0.1101000 -0.0072750 S 9 1.00 6863.0000000 -0.0000430 1030.0000000 -0.0003330 234.7000000 -0.0017360 66.5600000 -0.0070120 21.6900000 -0.0231260 7.7340000 -0.0581380 2.9160000 -0.1145560 1.1300000 -0.1359080 0.1101000 0.5774410 S 1 1.00 0.2577000 1.0000000 S 1 1.00 0.0440900 1.0000000 S 1 1.00 0.0147000 1.0000000 P 2 1.00 7.4360000 0.0107360 1.5770000 0.0628540 P 1 1.00 0.4352000 1.0000000 P 1 1.00 0.1438000 1.0000000 P 1 1.00 0.0499400 1.0000000 P 1 1.00 0.0093000 1.0000000 D 1 1.00 0.2992840 1.0000000 D 1 1.00 0.1250500 1.0000000 **** B 0 S 8 1.00 5473.0000000 0.0005550 820.9000000 0.0042910 186.8000000 0.0219490 52.8300000 0.0844410 17.0800000 0.2385570 5.9990000 0.4350720 2.2080000 0.3419550 0.2415000 -0.0095450 S 8 1.00 5473.0000000 -0.0001120 820.9000000 -0.0008680 186.8000000 -0.0044840 52.8300000 -0.0176830 17.0800000 -0.0536390 5.9990000 -0.1190050 2.2080000 -0.1658240 0.2415000 0.5959810 S 1 1.00 0.5879000 1.0000000 S 1 1.00 0.0861000 1.0000000 S 1 1.00 0.0291400 1.0000000 P 2 1.00 12.0500000 0.0131180 2.6130000 0.0798960 P 1 1.00 0.7475000 1.0000000 P 1 1.00 0.2385000 1.0000000 P 1 1.00 0.0769800 1.0000000 P 1 1.00 0.0209600 1.0000000 D 1 1.00 0.8424000 1.0000000 D 1 1.00 0.2434000 1.0000000 **** C 0 S 8 1.00 8236.0000000 0.0005310 1235.0000000 0.0041080 280.8000000 0.0210870 79.2700000 0.0818530 25.5900000 0.2348170 8.9970000 0.4344010 3.3190000 0.3461290 0.3643000 -0.0089830 S 8 1.00 8236.0000000 -0.0001130 1235.0000000 -0.0008780 280.8000000 -0.0045400 79.2700000 -0.0181330 25.5900000 -0.0557600 8.9970000 -0.1268950 3.3190000 -0.1703520 0.3643000 0.5986840 S 1 1.00 0.9059000 1.0000000 S 1 1.00 0.1285000 1.0000000 S 1 1.00 0.0440200 1.0000000 P 2 1.00 18.7100000 0.0140310 4.1330000 0.0868660 P 1 1.00 1.2000000 1.0000000 P 1 1.00 0.3827000 1.0000000 P 1 1.00 0.1209000 1.0000000 P 1 1.00 0.0356900 1.0000000 D 1 1.00 0.9946000 1.0000000 D 1 1.00 0.2977000 1.0000000 **** N 0 S 8 1.00 11420.0000000 0.0005230 1712.0000000 0.0040450 389.3000000 0.0207750 110.0000000 0.0807270 35.5700000 0.2330740 12.5400000 0.4335010 4.6440000 0.3474720 0.5118000 -0.0085080 S 8 1.00 11420.0000000 -0.0001150 1712.0000000 -0.0008950 389.3000000 -0.0046240 110.0000000 -0.0185280 35.5700000 -0.0573390 12.5400000 -0.1320760 4.6440000 -0.1725100 0.5118000 0.5999440 S 1 1.00 1.2930000 1.0000000 S 1 1.00 0.1787000 1.0000000 S 1 1.00 0.0576000 1.0000000 P 2 1.00 26.6300000 0.0146700 5.9480000 0.0917640 P 1 1.00 1.7420000 1.0000000 P 1 1.00 0.5550000 1.0000000 P 1 1.00 0.1725000 1.0000000 P 1 1.00 0.0491000 1.0000000 D 1 1.00 1.3379000 1.0000000 D 1 1.00 0.4237000 1.0000000 **** O 0 S 8 1.00 15330.0000000 0.0005080 2299.0000000 0.0039290 522.4000000 0.0202430 147.3000000 0.0791810 47.5500000 0.2306870 16.7600000 0.4331180 6.2070000 0.3502600 0.6882000 -0.0081540 S 8 1.00 15330.0000000 -0.0001150 2299.0000000 -0.0008950 522.4000000 -0.0046360 147.3000000 -0.0187240 47.5500000 -0.0584630 16.7600000 -0.1364630 6.2070000 -0.1757400 0.6882000 0.6034180 S 1 1.00 1.7520000 1.0000000 S 1 1.00 0.2384000 1.0000000 S 1 1.00 0.0737600 1.0000000 P 2 1.00 34.4600000 0.0159280 7.7490000 0.0997400 P 1 1.00 2.2800000 1.0000000 P 1 1.00 0.7156000 1.0000000 P 1 1.00 0.2140000 1.0000000 P 1 1.00 0.0597400 1.0000000 D 1 1.00 1.4712000 1.0000000 D 1 1.00 0.4799000 1.0000000 **** F 0 S 8 1.00 19500.0000000 0.0005070 2923.0000000 0.0039230 664.5000000 0.0202000 187.5000000 0.0790100 60.6200000 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cc-pVDZ-RI EMSL Basis Set Exchange Library 11/01/15 15:09 ! Elements References ! -------- ---------- ! H He B C N O F Ne: Weigend, Kohn, Hattig, Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations, The Journal of Chemical Physics 116, 3175 (2002). ! C N O F: Hattig, Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-? basis sets for H to Ar and QZVPP basis sets for Li to Kr, Physical Chemistry Chemical Physics 7, 59 (2005). ! **** H 0 S 1 1.00 5.1158895200 1.0000000 S 1 1.00 1.1429652800 1.0000000 S 1 1.00 0.29166153000 1.0000000 P 1 1.00 1.9149640300 1.0000000 P 1 1.00 0.98640124000 1.0000000 D 1 1.00 1.1720834700 1.0000000 **** He 0 S 1 1.00 16.985710431 1.0000000 S 1 1.00 3.5895822131 1.0000000 S 1 1.00 0.56732036282 1.0000000 P 1 1.00 5.1632496043 1.0000000 P 1 1.00 1.8631232694 1.0000000 **** Li 0 S 1 1.00 30.407500000 1.0000000 S 1 1.00 7.5880500000 1.0000000 S 1 1.00 2.5668000000 1.0000000 S 1 1.00 0.78733600000 1.0000000 S 1 1.00 0.34535400000 1.0000000 S 1 1.00 0.16047400000 1.0000000 S 1 1.00 0.92345500000E-01 1.0000000 P 1 1.00 6.7159800000 1.0000000 P 1 1.00 2.3326400000 1.0000000 P 1 1.00 0.77280900000 1.0000000 P 1 1.00 0.18373900000 1.0000000 P 1 1.00 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Elements References ! -------- ---------- ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). ! Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) ! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). ! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005), ! N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006) ! Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). ! **** H 0 S 3 1.00 13.0100000 0.0196850 1.9620000 0.1379770 0.4446000 0.4781480 S 1 1.00 0.1220000 1.0000000 P 1 1.00 0.7270000 1.0000000 **** He 0 S 3 1.00 38.3600000 0.0238090 5.7700000 0.1548910 1.2400000 0.4699870 S 1 1.00 0.2976000 1.0000000 P 1 1.00 1.2750000 1.0000000 **** Li 0 S 8 1.00 1469.0000000 0.0007660 220.5000000 0.0058920 50.2600000 0.0296710 14.2400000 0.1091800 4.5810000 0.2827890 1.5800000 0.4531230 0.5640000 0.2747740 0.0734500 0.0097510 S 8 1.00 1469.0000000 -0.0001200 220.5000000 -0.0009230 50.2600000 -0.0046890 14.2400000 -0.0176820 4.5810000 -0.0489020 1.5800000 -0.0960090 0.5640000 -0.1363800 0.0734500 0.5751020 S 1 1.00 0.0280500 1.0000000 P 3 1.00 1.5340000 0.0227840 0.2749000 0.1391070 0.0736200 0.5003750 P 1 1.00 0.0240300 1.0000000 D 1 1.00 0.1239000 1.0000000 **** Be 0 S 8 1.00 2940.0000000 0.0006800 441.2000000 0.0052360 100.5000000 0.0266060 28.4300000 0.0999930 9.1690000 0.2697020 3.1960000 0.4514690 1.1590000 0.2950740 0.1811000 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1.7504460 0.2750453 0.5291900 0.0127706 P 10 1.00 4474.2699000 0.0001701 1060.5790000 0.0014064 342.2081200 0.0073963 128.9984200 0.0248254 53.0872220 0.0557155 22.9594250 0.0412132 9.5073000 -0.0876057 4.0830550 -0.2440586 1.7504460 -0.0295007 0.5291900 0.6012295 P 1 1.00 0.1643690 1.0000000 D 5 1.00 115.5253200 0.0219557 33.4652460 0.1321620 11.8304590 0.3633484 4.3397710 0.4929582 1.5075240 0.2667560 D 1 1.00 0.5030000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/cc-pvqz-f12-cabs.g94000066400000000000000000000630511303576675600211510ustar00rootroot00000000000000! Recovered from: http://tyr0.chem.wsu.edu/~kipeters/basissets/optri1_basis.html ! Published in: K.E. Yousaf and K.A. Peterson, J. Chem. Phys. 129, 184108 (2008). ! Li Be Na Mg: from EMSL Basis Set Exchange Library, J. Grant Hill and Kirk A. Peterson, Phys. Chem. Chem. Phys. 12, 10460 (2010) ! Auxiliary RI (OptRI) matched to the cc-pVnZ-F12 Basis Set ! This should be used within the CABS/CABS+ framework with the above orbital set **** H 0 S 1 1.00 4.503623000000e+00 1.000000000000e+00 S 1 1.00 7.095383000000e-01 1.000000000000e+00 S 1 1.00 2.728158000000e-01 1.000000000000e+00 P 1 1.00 5.737917000000e+00 1.000000000000e+00 P 1 1.00 1.867394000000e+00 1.000000000000e+00 P 1 1.00 7.057402000000e-01 1.000000000000e+00 D 1 1.00 5.156094000000e+00 1.000000000000e+00 D 1 1.00 1.672628000000e+00 1.000000000000e+00 D 1 1.00 5.278382000000e-01 1.000000000000e+00 F 1 1.00 2.077620000000e+00 1.000000000000e+00 F 1 1.00 1.039424000000e+00 1.000000000000e+00 G 1 1.00 1.260787000000e+00 1.000000000000e+00 **** Li 0 S 1 1.00 8.451985000000e-01 1.000000000000e+00 S 1 1.00 2.488790000000e-01 1.000000000000e+00 S 1 1.00 6.465000000000e-02 1.000000000000e+00 S 1 1.00 3.016190000000e-02 1.000000000000e+00 P 1 1.00 1.085754200000e+00 1.000000000000e+00 P 1 1.00 2.297834000000e-01 1.000000000000e+00 P 1 1.00 1.095952000000e-01 1.000000000000e+00 P 1 1.00 4.437390000000e-02 1.000000000000e+00 D 1 1.00 2.506925600000e+00 1.000000000000e+00 D 1 1.00 1.218996400000e+00 1.000000000000e+00 D 1 1.00 6.375434000000e-01 1.000000000000e+00 D 1 1.00 6.943150000000e-02 1.000000000000e+00 F 1 1.00 6.821848000000e-01 1.000000000000e+00 F 1 1.00 2.698737000000e-01 1.000000000000e+00 F 1 1.00 5.436960000000e-02 1.000000000000e+00 G 1 1.00 7.895759000000e-01 1.000000000000e+00 G 1 1.00 2.548198000000e-01 1.000000000000e+00 H 1 1.00 2.146354000000e-01 1.000000000000e+00 **** Be 0 S 1 1.00 1.153847600000e+00 1.000000000000e+00 S 1 1.00 6.789828000000e-01 1.000000000000e+00 S 1 1.00 1.464629000000e-01 1.000000000000e+00 S 1 1.00 7.596450000000e-02 1.000000000000e+00 P 1 1.00 2.678966600000e+00 1.000000000000e+00 P 1 1.00 8.663593000000e-01 1.000000000000e+00 P 1 1.00 3.320433000000e-01 1.000000000000e+00 P 1 1.00 1.371140000000e-01 1.000000000000e+00 D 1 1.00 3.383150100000e+00 1.000000000000e+00 D 1 1.00 6.313387000000e-01 1.000000000000e+00 D 1 1.00 3.584863000000e-01 1.000000000000e+00 D 1 1.00 1.529038000000e-01 1.000000000000e+00 F 1 1.00 1.566109400000e+00 1.000000000000e+00 F 1 1.00 8.580755000000e-01 1.000000000000e+00 F 1 1.00 3.125031000000e-01 1.000000000000e+00 G 1 1.00 4.468738000000e-01 1.000000000000e+00 G 1 1.00 2.180355000000e-01 1.000000000000e+00 H 1 1.00 4.737481000000e-01 1.000000000000e+00 **** B 0 S 1 1.00 2.110533000000e+00 1.000000000000e+00 S 1 1.00 7.420703000000e-01 1.000000000000e+00 S 1 1.00 2.667248000000e-01 1.000000000000e+00 S 1 1.00 1.103915000000e-01 1.000000000000e+00 P 1 1.00 3.505889000000e+00 1.000000000000e+00 P 1 1.00 1.079922000000e+00 1.000000000000e+00 P 1 1.00 4.429899000000e-01 1.000000000000e+00 P 1 1.00 1.889988000000e-01 1.000000000000e+00 D 1 1.00 5.616678000000e+00 1.000000000000e+00 D 1 1.00 1.561377000000e+00 1.000000000000e+00 D 1 1.00 6.389317000000e-01 1.000000000000e+00 D 1 1.00 2.331164000000e-01 1.000000000000e+00 F 1 1.00 3.158485000000e+00 1.000000000000e+00 F 1 1.00 6.454112000000e-01 1.000000000000e+00 F 1 1.00 2.440681000000e-01 1.000000000000e+00 G 1 1.00 2.475701000000e+00 1.000000000000e+00 G 1 1.00 4.977582000000e-01 1.000000000000e+00 H 1 1.00 7.913282000000e-01 1.000000000000e+00 **** C 0 S 1 1.00 2.604413000000e+00 1.000000000000e+00 S 1 1.00 1.013644000000e+00 1.000000000000e+00 S 1 1.00 3.934152000000e-01 1.000000000000e+00 S 1 1.00 1.529867000000e-01 1.000000000000e+00 P 1 1.00 4.246533000000e+00 1.000000000000e+00 P 1 1.00 1.821529000000e+00 1.000000000000e+00 P 1 1.00 7.093805000000e-01 1.000000000000e+00 P 1 1.00 2.916433000000e-01 1.000000000000e+00 D 1 1.00 1.210493000000e+01 1.000000000000e+00 D 1 1.00 2.132189000000e+00 1.000000000000e+00 D 1 1.00 8.173332000000e-01 1.000000000000e+00 D 1 1.00 3.135236000000e-01 1.000000000000e+00 F 1 1.00 3.464527000000e+00 1.000000000000e+00 F 1 1.00 9.617578000000e-01 1.000000000000e+00 F 1 1.00 3.947363000000e-01 1.000000000000e+00 G 1 1.00 2.833441000000e+00 1.000000000000e+00 G 1 1.00 7.872864000000e-01 1.000000000000e+00 H 1 1.00 1.228091000000e+00 1.000000000000e+00 **** N 0 S 1 1.00 3.313922000000e+00 1.000000000000e+00 S 1 1.00 1.466122000000e+00 1.000000000000e+00 S 1 1.00 5.297937000000e-01 1.000000000000e+00 S 1 1.00 2.117240000000e-01 1.000000000000e+00 P 1 1.00 5.990436000000e+00 1.000000000000e+00 P 1 1.00 2.505892000000e+00 1.000000000000e+00 P 1 1.00 1.002772000000e+00 1.000000000000e+00 P 1 1.00 4.035583000000e-01 1.000000000000e+00 D 1 1.00 1.903721000000e+01 1.000000000000e+00 D 1 1.00 3.307766000000e+00 1.000000000000e+00 D 1 1.00 1.440195000000e+00 1.000000000000e+00 D 1 1.00 4.498041000000e-01 1.000000000000e+00 F 1 1.00 6.017928000000e+00 1.000000000000e+00 F 1 1.00 1.472914000000e+00 1.000000000000e+00 F 1 1.00 5.958440000000e-01 1.000000000000e+00 G 1 1.00 2.906213000000e+00 1.000000000000e+00 G 1 1.00 9.342282000000e-01 1.000000000000e+00 H 1 1.00 1.647585000000e+00 1.000000000000e+00 **** O 0 S 1 1.00 4.170285000000e+00 1.000000000000e+00 S 1 1.00 1.816755000000e+00 1.000000000000e+00 S 1 1.00 6.910500000000e-01 1.000000000000e+00 S 1 1.00 2.789733000000e-01 1.000000000000e+00 P 1 1.00 8.017135000000e+00 1.000000000000e+00 P 1 1.00 3.532265000000e+00 1.000000000000e+00 P 1 1.00 1.360627000000e+00 1.000000000000e+00 P 1 1.00 5.050090000000e-01 1.000000000000e+00 D 1 1.00 3.776262000000e+01 1.000000000000e+00 D 1 1.00 4.796249000000e+00 1.000000000000e+00 D 1 1.00 1.568106000000e+00 1.000000000000e+00 D 1 1.00 5.712932000000e-01 1.000000000000e+00 F 1 1.00 9.170239000000e+00 1.000000000000e+00 F 1 1.00 1.927197000000e+00 1.000000000000e+00 F 1 1.00 7.989380000000e-01 1.000000000000e+00 G 1 1.00 3.404533000000e+00 1.000000000000e+00 G 1 1.00 1.065757000000e+00 1.000000000000e+00 H 1 1.00 2.144006000000e+00 1.000000000000e+00 **** F 0 S 1 1.00 5.305694000000e+00 1.000000000000e+00 S 1 1.00 2.363743000000e+00 1.000000000000e+00 S 1 1.00 1.074233000000e+00 1.000000000000e+00 S 1 1.00 7.925782000000e-01 1.000000000000e+00 P 1 1.00 1.201967000000e+01 1.000000000000e+00 P 1 1.00 4.328731000000e+00 1.000000000000e+00 P 1 1.00 1.662116000000e+00 1.000000000000e+00 P 1 1.00 6.261470000000e-01 1.000000000000e+00 D 1 1.00 4.910892000000e+01 1.000000000000e+00 D 1 1.00 6.169800000000e+00 1.000000000000e+00 D 1 1.00 2.153095000000e+00 1.000000000000e+00 D 1 1.00 6.374732000000e-01 1.000000000000e+00 F 1 1.00 1.216193000000e+01 1.000000000000e+00 F 1 1.00 2.630493000000e+00 1.000000000000e+00 F 1 1.00 9.778966000000e-01 1.000000000000e+00 G 1 1.00 4.455450000000e+00 1.000000000000e+00 G 1 1.00 1.414524000000e+00 1.000000000000e+00 H 1 1.00 2.807676000000e+00 1.000000000000e+00 **** Ne 0 S 1 1.00 7.361075000000e+00 1.000000000000e+00 S 1 1.00 2.705191000000e+00 1.000000000000e+00 S 1 1.00 1.186245000000e+00 1.000000000000e+00 S 1 1.00 4.304540000000e-01 1.000000000000e+00 P 1 1.00 1.591880000000e+01 1.000000000000e+00 P 1 1.00 5.416910000000e+00 1.000000000000e+00 P 1 1.00 1.990530000000e+00 1.000000000000e+00 P 1 1.00 7.848812000000e-01 1.000000000000e+00 D 1 1.00 6.003121000000e+01 1.000000000000e+00 D 1 1.00 7.963355000000e+00 1.000000000000e+00 D 1 1.00 2.687922000000e+00 1.000000000000e+00 D 1 1.00 8.258697000000e-01 1.000000000000e+00 F 1 1.00 2.070092000000e+01 1.000000000000e+00 F 1 1.00 4.122073000000e+00 1.000000000000e+00 F 1 1.00 1.522492000000e+00 1.000000000000e+00 G 1 1.00 1.075945000000e+01 1.000000000000e+00 G 1 1.00 2.165137000000e+00 1.000000000000e+00 H 1 1.00 3.450493000000e+00 1.000000000000e+00 **** Na 0 S 1 1.00 9.707935000000e-01 1.000000000000e+00 S 1 1.00 2.642263000000e-01 1.000000000000e+00 S 1 1.00 5.450490000000e-02 1.000000000000e+00 S 1 1.00 2.601370000000e-02 1.000000000000e+00 P 1 1.00 9.788400000000e-01 1.000000000000e+00 P 1 1.00 4.001723000000e-01 1.000000000000e+00 P 1 1.00 1.745833000000e-01 1.000000000000e+00 P 1 1.00 7.713660000000e-02 1.000000000000e+00 D 1 1.00 6.818929300000e+00 1.000000000000e+00 D 1 1.00 1.164611000000e+00 1.000000000000e+00 D 1 1.00 7.472029000000e-01 1.000000000000e+00 D 1 1.00 1.779187000000e-01 1.000000000000e+00 F 1 1.00 7.656361000000e-01 1.000000000000e+00 F 1 1.00 2.363150000000e-01 1.000000000000e+00 F 1 1.00 1.406358000000e-01 1.000000000000e+00 G 1 1.00 2.680699000000e-01 1.000000000000e+00 G 1 1.00 2.056775000000e-01 1.000000000000e+00 H 1 1.00 9.191600000000e-02 1.000000000000e+00 **** Mg 0 S 1 1.00 1.313088100000e+00 1.000000000000e+00 S 1 1.00 2.607942000000e-01 1.000000000000e+00 S 1 1.00 1.002906000000e-01 1.000000000000e+00 S 1 1.00 4.875050000000e-02 1.000000000000e+00 P 1 1.00 1.024592900000e+00 1.000000000000e+00 P 1 1.00 2.322582000000e-01 1.000000000000e+00 P 1 1.00 1.218831000000e-01 1.000000000000e+00 P 1 1.00 6.297150000000e-02 1.000000000000e+00 D 1 1.00 3.998866300000e+00 1.000000000000e+00 D 1 1.00 1.197380800000e+00 1.000000000000e+00 D 1 1.00 2.727999000000e-01 1.000000000000e+00 D 1 1.00 1.527236000000e-01 1.000000000000e+00 F 1 1.00 1.637241400000e+00 1.000000000000e+00 F 1 1.00 6.931314000000e-01 1.000000000000e+00 F 1 1.00 2.326890000000e-01 1.000000000000e+00 G 1 1.00 6.677045000000e-01 1.000000000000e+00 G 1 1.00 5.124749000000e-01 1.000000000000e+00 H 1 1.00 1.189690000000e-01 1.000000000000e+00 **** Al 0 S 1 1.00 1.583125000000e+00 1.000000000000e+00 S 1 1.00 3.647146000000e-01 1.000000000000e+00 S 1 1.00 1.640639000000e-01 1.000000000000e+00 S 1 1.00 7.317695000000e-02 1.000000000000e+00 P 1 1.00 3.743810000000e+00 1.000000000000e+00 P 1 1.00 1.097882000000e+00 1.000000000000e+00 P 1 1.00 3.877207000000e-01 1.000000000000e+00 P 1 1.00 1.462575000000e-01 1.000000000000e+00 D 1 1.00 7.821263000000e+00 1.000000000000e+00 D 1 1.00 2.214850000000e+00 1.000000000000e+00 D 1 1.00 9.161889000000e-01 1.000000000000e+00 D 1 1.00 4.006405000000e-01 1.000000000000e+00 F 1 1.00 1.832819000000e+00 1.000000000000e+00 F 1 1.00 4.317423000000e-01 1.000000000000e+00 F 1 1.00 1.860858000000e-01 1.000000000000e+00 G 1 1.00 5.636265000000e-01 1.000000000000e+00 G 1 1.00 2.514080000000e-01 1.000000000000e+00 H 1 1.00 4.259414000000e-01 1.000000000000e+00 **** Si 0 S 1 1.00 2.137276000000e+00 1.000000000000e+00 S 1 1.00 6.118554000000e-01 1.000000000000e+00 S 1 1.00 2.255757000000e-01 1.000000000000e+00 S 1 1.00 9.812409000000e-02 1.000000000000e+00 P 1 1.00 6.196909000000e+00 1.000000000000e+00 P 1 1.00 1.356198000000e+00 1.000000000000e+00 P 1 1.00 5.398481000000e-01 1.000000000000e+00 P 1 1.00 2.069779000000e-01 1.000000000000e+00 D 1 1.00 1.285908000000e+01 1.000000000000e+00 D 1 1.00 3.194334000000e+00 1.000000000000e+00 D 1 1.00 1.189593000000e+00 1.000000000000e+00 D 1 1.00 4.653410000000e-01 1.000000000000e+00 F 1 1.00 4.168784000000e+00 1.000000000000e+00 F 1 1.00 7.897384000000e-01 1.000000000000e+00 F 1 1.00 2.459475000000e-01 1.000000000000e+00 G 1 1.00 8.182670000000e-01 1.000000000000e+00 G 1 1.00 3.652665000000e-01 1.000000000000e+00 H 1 1.00 5.748236000000e-01 1.000000000000e+00 **** P 0 S 1 1.00 2.653479000000e+00 1.000000000000e+00 S 1 1.00 7.265989000000e-01 1.000000000000e+00 S 1 1.00 2.912103000000e-01 1.000000000000e+00 S 1 1.00 1.265670000000e-01 1.000000000000e+00 P 1 1.00 7.964992000000e+00 1.000000000000e+00 P 1 1.00 1.539409000000e+00 1.000000000000e+00 P 1 1.00 6.456719000000e-01 1.000000000000e+00 P 1 1.00 2.648589000000e-01 1.000000000000e+00 D 1 1.00 3.754880000000e+01 1.000000000000e+00 D 1 1.00 4.193614000000e+00 1.000000000000e+00 D 1 1.00 1.682226000000e+00 1.000000000000e+00 D 1 1.00 6.245789000000e-01 1.000000000000e+00 F 1 1.00 8.473151000000e+00 1.000000000000e+00 F 1 1.00 9.963356000000e-01 1.000000000000e+00 F 1 1.00 3.054285000000e-01 1.000000000000e+00 G 1 1.00 9.593252000000e-01 1.000000000000e+00 G 1 1.00 4.289663000000e-01 1.000000000000e+00 H 1 1.00 7.461109000000e-01 1.000000000000e+00 **** S 0 S 1 1.00 3.075448000000e+00 1.000000000000e+00 S 1 1.00 8.160565000000e-01 1.000000000000e+00 S 1 1.00 3.626531000000e-01 1.000000000000e+00 S 1 1.00 1.551696000000e-01 1.000000000000e+00 P 1 1.00 2.143750000000e+01 1.000000000000e+00 P 1 1.00 1.665020000000e+00 1.000000000000e+00 P 1 1.00 7.309133000000e-01 1.000000000000e+00 P 1 1.00 3.119594000000e-01 1.000000000000e+00 D 1 1.00 4.687389000000e+01 1.000000000000e+00 D 1 1.00 7.257649000000e+00 1.000000000000e+00 D 1 1.00 2.055201000000e+00 1.000000000000e+00 D 1 1.00 7.638431000000e-01 1.000000000000e+00 F 1 1.00 1.275894000000e+01 1.000000000000e+00 F 1 1.00 1.395006000000e+00 1.000000000000e+00 F 1 1.00 4.100401000000e-01 1.000000000000e+00 G 1 1.00 1.158028000000e+00 1.000000000000e+00 G 1 1.00 5.190308000000e-01 1.000000000000e+00 H 1 1.00 9.044163000000e-01 1.000000000000e+00 **** Cl 0 S 1 1.00 3.645706000000e+00 1.000000000000e+00 S 1 1.00 9.898038000000e-01 1.000000000000e+00 S 1 1.00 4.389443000000e-01 1.000000000000e+00 S 1 1.00 1.894226000000e-01 1.000000000000e+00 P 1 1.00 2.080979000000e+01 1.000000000000e+00 P 1 1.00 1.921379000000e+00 1.000000000000e+00 P 1 1.00 8.494326000000e-01 1.000000000000e+00 P 1 1.00 3.546840000000e-01 1.000000000000e+00 D 1 1.00 6.601742000000e+01 1.000000000000e+00 D 1 1.00 6.434211000000e+00 1.000000000000e+00 D 1 1.00 2.400063000000e+00 1.000000000000e+00 D 1 1.00 8.895514000000e-01 1.000000000000e+00 F 1 1.00 1.395965000000e+01 1.000000000000e+00 F 1 1.00 1.621121000000e+00 1.000000000000e+00 F 1 1.00 4.755198000000e-01 1.000000000000e+00 G 1 1.00 1.315168000000e+00 1.000000000000e+00 G 1 1.00 5.920034000000e-01 1.000000000000e+00 H 1 1.00 1.082843000000e+00 1.000000000000e+00 **** Ar 0 S 1 1.00 4.244909000000e+00 1.000000000000e+00 S 1 1.00 1.164061000000e+00 1.000000000000e+00 S 1 1.00 5.202958000000e-01 1.000000000000e+00 S 1 1.00 2.234452000000e-01 1.000000000000e+00 P 1 1.00 2.025105000000e+01 1.000000000000e+00 P 1 1.00 2.214255000000e+00 1.000000000000e+00 P 1 1.00 9.791798000000e-01 1.000000000000e+00 P 1 1.00 4.371155000000e-01 1.000000000000e+00 D 1 1.00 8.802082000000e+01 1.000000000000e+00 D 1 1.00 8.038382000000e+00 1.000000000000e+00 D 1 1.00 3.156326000000e+00 1.000000000000e+00 D 1 1.00 1.070253000000e+00 1.000000000000e+00 F 1 1.00 1.559534000000e+01 1.000000000000e+00 F 1 1.00 2.033594000000e+00 1.000000000000e+00 F 1 1.00 5.825756000000e-01 1.000000000000e+00 G 1 1.00 1.984595000000e+00 1.000000000000e+00 G 1 1.00 7.534448000000e-01 1.000000000000e+00 H 1 1.00 1.256538000000e+00 1.000000000000e+00 **** libint-2.3.0-beta.3/lib/basis/cc-pvqz-f12.g94000066400000000000000000001542321303576675600202450ustar00rootroot00000000000000! cc-pVQZ-F12 EMSL Basis Set Exchange Library 7/17/15 4:17 PM ! Elements References ! -------- ---------- ! H He B C N O F Ne Al Si P S Cl Ar: K.A. Peterson, T.B. Adler, and H.-J. Werner, Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B?Ne, and Al?Ar, Journal of Chemical Physics 128, 084102 (2008). ! Li Be Na Mg: J. Grant Hill and Kirk A. Peterson, Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg, Physical Chemistry Chemical Physics 12, 10460 (2010). ! **** H 0 S 4 1.00 402.0000000 0.0002790 60.2400000 0.0021650 13.7300000 0.0112010 3.9050000 0.0448780 S 1 1.00 1.2830000 1.0000000 S 1 1.00 0.4655000 1.0000000 S 1 1.00 0.1811000 1.0000000 S 1 1.00 0.0727900 1.0000000 P 1 1.00 3.2599000 1.0000000 P 1 1.00 1.2389000 1.0000000 P 1 1.00 0.4708000 1.0000000 P 1 1.00 0.1789000 1.0000000 D 1 1.00 1.1111000 1.0000000 D 1 1.00 0.3501000 1.0000000 F 1 1.00 0.4796000 1.0000000 **** He 0 S 4 1.00 1145.0000000 0.0003590 171.7000000 0.0027710 39.0700000 0.0142510 11.0400000 0.0555660 S 1 1.00 3.5660000 1.0000000 S 1 1.00 1.2400000 1.0000000 S 1 1.00 0.4473000 1.0000000 S 1 1.00 0.1640000 1.0000000 S 1 1.00 0.0466400 1.0000000 P 1 1.00 7.6678000 1.0000000 P 1 1.00 2.7651000 1.0000000 P 1 1.00 0.9971000 1.0000000 P 1 1.00 0.3596000 1.0000000 D 1 1.00 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Exchange Library 11/01/15 15:13 ! Elements References ! -------- ---------- ! H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr: F. Weigend, A. Kohn, C. Hattig, Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations, The Journal of Chemical Physics 116, 3175 (2002). ! Li Be Na Mg: Christof Hattig, Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-? basis sets for H to Ar and QZVPP basis sets for Li to Kr, Physical Chemistry Chemical Physics 7, 59 (2005). ! **** H 0 S 1 1.00 21.883533630 1.0000000 S 1 1.00 4.3089101700 1.0000000 S 1 1.00 1.1824834800 1.0000000 S 1 1.00 0.43311133000 1.0000000 S 1 1.00 0.22763540000 1.0000000 P 1 1.00 3.2286532800 1.0000000 P 1 1.00 1.2285682400 1.0000000 P 1 1.00 0.51629315000 1.0000000 P 1 1.00 0.22450816000 1.0000000 D 1 1.00 2.7781806400 1.0000000 D 1 1.00 1.0177100600 1.0000000 D 1 1.00 0.52759834000 1.0000000 F 1 1.00 1.8964329600 1.0000000 F 1 1.00 0.67193094000 1.0000000 G 1 1.00 2.1308826500 1.0000000 **** He 0 S 1 1.00 29.251976741 1.0000000 S 1 1.00 6.3479959175 1.0000000 S 1 1.00 3.0141166013 1.0000000 S 1 1.00 0.83396087296 1.0000000 S 1 1.00 0.47964730615 1.0000000 P 1 1.00 8.6905135631 1.0000000 P 1 1.00 2.5796767548 1.0000000 P 1 1.00 1.1943303704 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G 1 1.00 0.69095402511 1.0000000 H 1 1.00 5.3526374589 1.0000000 H 1 1.00 2.2899743610 1.0000000 H 1 1.00 1.0644071714 1.0000000 I 1 1.00 2.6047685807 1.0000000 **** libint-2.3.0-beta.3/lib/basis/cc-pvqz.g94000066400000000000000000006724541303576675600176720ustar00rootroot00000000000000! cc-pVQZ EMSL Basis Set Exchange Library 12/2/14 2:24 PM ! Elements References ! -------- ---------- ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). ! Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) ! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). ! Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). ! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) ! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr. J. Chem. Phys., 110, 7667 (1999) ! **** H 0 S 3 1.00 82.6400000 0.0020060 12.4100000 0.0153430 2.8240000 0.0755790 S 1 1.00 0.7977000 1.0000000 S 1 1.00 0.2581000 1.0000000 S 1 1.00 0.0898900 1.0000000 P 1 1.00 2.2920000 1.0000000 P 1 1.00 0.8380000 1.0000000 P 1 1.00 0.2920000 1.0000000 D 1 1.00 2.0620000 1.0000000 D 1 1.00 0.6620000 1.0000000 F 1 1.00 1.3970000 1.0000000 **** He 0 S 4 1.00 528.5000000 0.0009400 79.3100000 0.0072140 18.0500000 0.0359750 5.0850000 0.1277820 S 1 1.00 1.6090000 1.0000000 S 1 1.00 0.5363000 1.0000000 S 1 1.00 0.1833000 1.0000000 P 1 1.00 5.9940000 1.0000000 P 1 1.00 1.7450000 1.0000000 P 1 1.00 0.5600000 1.0000000 D 1 1.00 4.2990000 1.0000000 D 1 1.00 1.2230000 1.0000000 F 1 1.00 2.6800000 1.0000000 **** Li 0 S 9 1.00 6601.0000000 0.0001170 989.7000000 0.0009110 225.7000000 0.0047280 64.2900000 0.0191970 21.1800000 0.0630470 7.7240000 0.1632080 3.0030000 0.3148270 1.2120000 0.3939360 0.4930000 0.1969180 S 9 1.00 6601.0000000 -0.0000180 989.7000000 -0.0001420 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libint-2.3.0-beta.3/lib/basis/cc-pvtz-f12-cabs.g94000066400000000000000000000602041303576675600211510ustar00rootroot00000000000000! Recovered from: http://tyr0.chem.wsu.edu/~kipeters/basissets/optri1_basis.html ! Published in: K.E. Yousaf and K.A. Peterson, J. Chem. Phys. 129, 184108 (2008). ! Li Be Na Mg: from EMSL Basis Set Exchange Library, J. Grant Hill and Kirk A. Peterson, Phys. Chem. Chem. Phys. 12, 10460 (2010) ! Auxiliary RI (OptRI) matched to the cc-pVnZ-F12 Basis Set ! This should be used within the CABS/CABS+ framework with the above orbital set **** H 0 S 1 1.00 2.017651000000e+00 1.000000000000e+00 S 1 1.00 4.616172000000e-01 1.000000000000e+00 S 1 1.00 1.346585000000e-01 1.000000000000e+00 P 1 1.00 9.439713000000e+00 1.000000000000e+00 P 1 1.00 1.033185000000e+00 1.000000000000e+00 P 1 1.00 3.718721000000e-01 1.000000000000e+00 D 1 1.00 2.230339000000e+00 1.000000000000e+00 D 1 1.00 7.029741000000e-01 1.000000000000e+00 D 1 1.00 3.089649000000e-01 1.000000000000e+00 F 1 1.00 1.867108000000e+00 1.000000000000e+00 F 1 1.00 7.387620000000e-01 1.000000000000e+00 **** Li 0 S 1 1.00 2.844895000000e-01 1.000000000000e+00 S 1 1.00 6.519010000000e-02 1.000000000000e+00 S 1 1.00 3.057930000000e-02 1.000000000000e+00 S 1 1.00 9.960900000000e-03 1.000000000000e+00 P 1 1.00 7.984189000000e-01 1.000000000000e+00 P 1 1.00 2.420359000000e-01 1.000000000000e+00 P 1 1.00 6.768420000000e-02 1.000000000000e+00 P 1 1.00 2.963570000000e-02 1.000000000000e+00 D 1 1.00 7.369421000000e-01 1.000000000000e+00 D 1 1.00 1.672918000000e-01 1.000000000000e+00 D 1 1.00 8.472810000000e-02 1.000000000000e+00 D 1 1.00 3.983370000000e-02 1.000000000000e+00 F 1 1.00 7.925600000000e-01 1.000000000000e+00 F 1 1.00 2.219588000000e-01 1.000000000000e+00 F 1 1.00 1.256544000000e-01 1.000000000000e+00 G 1 1.00 6.243343000000e-01 1.000000000000e+00 G 1 1.00 2.964878000000e-01 1.000000000000e+00 **** Be 0 S 1 1.00 1.038925300000e+00 1.000000000000e+00 S 1 1.00 1.931279000000e-01 1.000000000000e+00 S 1 1.00 7.216840000000e-02 1.000000000000e+00 S 1 1.00 5.547190000000e-02 1.000000000000e+00 P 1 1.00 3.845899400000e+00 1.000000000000e+00 P 1 1.00 5.398595000000e-01 1.000000000000e+00 P 1 1.00 1.471792000000e-01 1.000000000000e+00 P 1 1.00 5.582620000000e-02 1.000000000000e+00 D 1 1.00 2.464530000000e+00 1.000000000000e+00 D 1 1.00 3.587744000000e-01 1.000000000000e+00 D 1 1.00 1.399834000000e-01 1.000000000000e+00 D 1 1.00 7.443740000000e-02 1.000000000000e+00 F 1 1.00 1.066306700000e+00 1.000000000000e+00 F 1 1.00 4.427746000000e-01 1.000000000000e+00 F 1 1.00 1.896596000000e-01 1.000000000000e+00 G 1 1.00 6.293324000000e-01 1.000000000000e+00 G 1 1.00 2.806803000000e-01 1.000000000000e+00 **** B 0 S 1 1.00 1.153942000000e+00 1.000000000000e+00 S 1 1.00 2.883423000000e-01 1.000000000000e+00 S 1 1.00 1.113143000000e-01 1.000000000000e+00 S 1 1.00 4.642745000000e-02 1.000000000000e+00 P 1 1.00 2.317426000000e+00 1.000000000000e+00 P 1 1.00 7.609138000000e-01 1.000000000000e+00 P 1 1.00 3.008239000000e-01 1.000000000000e+00 P 1 1.00 1.055500000000e-01 1.000000000000e+00 D 1 1.00 2.447013000000e+00 1.000000000000e+00 D 1 1.00 9.431482000000e-01 1.000000000000e+00 D 1 1.00 3.167943000000e-01 1.000000000000e+00 D 1 1.00 1.098659000000e-01 1.000000000000e+00 F 1 1.00 2.826318000000e+00 1.000000000000e+00 F 1 1.00 1.530104000000e+00 1.000000000000e+00 F 1 1.00 4.936849000000e-01 1.000000000000e+00 G 1 1.00 1.148520000000e+00 1.000000000000e+00 G 1 1.00 4.541795000000e-01 1.000000000000e+00 **** C 0 S 1 1.00 1.776221000000e+00 1.000000000000e+00 S 1 1.00 4.348298000000e-01 1.000000000000e+00 S 1 1.00 1.700682000000e-01 1.000000000000e+00 S 1 1.00 6.286366000000e-02 1.000000000000e+00 P 1 1.00 3.544366000000e+00 1.000000000000e+00 P 1 1.00 1.236476000000e+00 1.000000000000e+00 P 1 1.00 4.330691000000e-01 1.000000000000e+00 P 1 1.00 1.510188000000e-01 1.000000000000e+00 D 1 1.00 5.314041000000e+00 1.000000000000e+00 D 1 1.00 1.475516000000e+00 1.000000000000e+00 D 1 1.00 4.511129000000e-01 1.000000000000e+00 D 1 1.00 1.223350000000e-01 1.000000000000e+00 F 1 1.00 3.649607000000e+00 1.000000000000e+00 F 1 1.00 2.271211000000e+00 1.000000000000e+00 F 1 1.00 6.532091000000e-01 1.000000000000e+00 G 1 1.00 1.748891000000e+00 1.000000000000e+00 G 1 1.00 6.757534000000e-01 1.000000000000e+00 **** N 0 S 1 1.00 2.514253000000e+00 1.000000000000e+00 S 1 1.00 6.195461000000e-01 1.000000000000e+00 S 1 1.00 2.368773000000e-01 1.000000000000e+00 S 1 1.00 8.279509000000e-02 1.000000000000e+00 P 1 1.00 5.143385000000e+00 1.000000000000e+00 P 1 1.00 1.768039000000e+00 1.000000000000e+00 P 1 1.00 6.527976000000e-01 1.000000000000e+00 P 1 1.00 2.350678000000e-01 1.000000000000e+00 D 1 1.00 8.441755000000e+00 1.000000000000e+00 D 1 1.00 2.035156000000e+00 1.000000000000e+00 D 1 1.00 5.308652000000e-01 1.000000000000e+00 D 1 1.00 1.656731000000e-01 1.000000000000e+00 F 1 1.00 5.758640000000e+00 1.000000000000e+00 F 1 1.00 3.462128000000e+00 1.000000000000e+00 F 1 1.00 7.008699000000e-01 1.000000000000e+00 G 1 1.00 2.458229000000e+00 1.000000000000e+00 G 1 1.00 9.114721000000e-01 1.000000000000e+00 **** O 0 S 1 1.00 3.277494000000e+00 1.000000000000e+00 S 1 1.00 8.666209000000e-01 1.000000000000e+00 S 1 1.00 3.115359000000e-01 1.000000000000e+00 S 1 1.00 1.052508000000e-01 1.000000000000e+00 P 1 1.00 6.678441000000e+00 1.000000000000e+00 P 1 1.00 2.294820000000e+00 1.000000000000e+00 P 1 1.00 7.940394000000e-01 1.000000000000e+00 P 1 1.00 2.937651000000e-01 1.000000000000e+00 D 1 1.00 1.042607000000e+01 1.000000000000e+00 D 1 1.00 1.859908000000e+00 1.000000000000e+00 D 1 1.00 7.656225000000e-01 1.000000000000e+00 D 1 1.00 1.975178000000e-01 1.000000000000e+00 F 1 1.00 6.727283000000e+00 1.000000000000e+00 F 1 1.00 3.304308000000e+00 1.000000000000e+00 F 1 1.00 9.566657000000e-01 1.000000000000e+00 G 1 1.00 3.428135000000e+00 1.000000000000e+00 G 1 1.00 1.188941000000e+00 1.000000000000e+00 **** F 0 S 1 1.00 4.232388000000e+00 1.000000000000e+00 S 1 1.00 1.223183000000e+00 1.000000000000e+00 S 1 1.00 4.238711000000e-01 1.000000000000e+00 S 1 1.00 1.424065000000e-01 1.000000000000e+00 P 1 1.00 8.799816000000e+00 1.000000000000e+00 P 1 1.00 2.924099000000e+00 1.000000000000e+00 P 1 1.00 1.114163000000e+00 1.000000000000e+00 P 1 1.00 4.006190000000e-01 1.000000000000e+00 D 1 1.00 1.331362000000e+01 1.000000000000e+00 D 1 1.00 2.207353000000e+00 1.000000000000e+00 D 1 1.00 9.286687000000e-01 1.000000000000e+00 D 1 1.00 2.032474000000e-01 1.000000000000e+00 F 1 1.00 5.615624000000e+00 1.000000000000e+00 F 1 1.00 3.796145000000e+00 1.000000000000e+00 F 1 1.00 1.262960000000e+00 1.000000000000e+00 G 1 1.00 4.316638000000e+00 1.000000000000e+00 G 1 1.00 1.455100000000e+00 1.000000000000e+00 **** Ne 0 S 1 1.00 5.600945000000e+00 1.000000000000e+00 S 1 1.00 1.348352000000e+00 1.000000000000e+00 S 1 1.00 6.002036000000e-01 1.000000000000e+00 S 1 1.00 1.570870000000e-01 1.000000000000e+00 P 1 1.00 1.503561000000e+01 1.000000000000e+00 P 1 1.00 3.715988000000e+00 1.000000000000e+00 P 1 1.00 1.369744000000e+00 1.000000000000e+00 P 1 1.00 4.606934000000e-01 1.000000000000e+00 D 1 1.00 2.492029000000e+01 1.000000000000e+00 D 1 1.00 3.008032000000e+00 1.000000000000e+00 D 1 1.00 9.917008000000e-01 1.000000000000e+00 D 1 1.00 3.198692000000e-01 1.000000000000e+00 F 1 1.00 9.743274000000e+00 1.000000000000e+00 F 1 1.00 6.502188000000e+00 1.000000000000e+00 F 1 1.00 2.718880000000e+00 1.000000000000e+00 G 1 1.00 5.023693000000e+00 1.000000000000e+00 G 1 1.00 1.709522000000e+00 1.000000000000e+00 **** Na 0 S 1 1.00 3.023291000000e-01 1.000000000000e+00 S 1 1.00 2.260291000000e-01 1.000000000000e+00 S 1 1.00 4.964700000000e-02 1.000000000000e+00 S 1 1.00 1.142340000000e-02 1.000000000000e+00 P 1 1.00 3.944972700000e+00 1.000000000000e+00 P 1 1.00 2.577999000000e-01 1.000000000000e+00 P 1 1.00 4.569070000000e-02 1.000000000000e+00 P 1 1.00 1.977460000000e-02 1.000000000000e+00 D 1 1.00 5.674822500000e+00 1.000000000000e+00 D 1 1.00 4.398375000000e-01 1.000000000000e+00 D 1 1.00 3.158845000000e-01 1.000000000000e+00 D 1 1.00 6.741000000000e-02 1.000000000000e+00 F 1 1.00 4.993634000000e-01 1.000000000000e+00 F 1 1.00 3.153051000000e-01 1.000000000000e+00 F 1 1.00 9.688780000000e-02 1.000000000000e+00 G 1 1.00 7.776060000000e-01 1.000000000000e+00 G 1 1.00 4.739351000000e-01 1.000000000000e+00 **** Mg 0 S 1 1.00 4.865599000000e-01 1.000000000000e+00 S 1 1.00 1.084766000000e-01 1.000000000000e+00 S 1 1.00 5.235470000000e-02 1.000000000000e+00 S 1 1.00 2.354630000000e-02 1.000000000000e+00 P 1 1.00 6.317355700000e+00 1.000000000000e+00 P 1 1.00 4.238647000000e-01 1.000000000000e+00 P 1 1.00 9.394480000000e-02 1.000000000000e+00 P 1 1.00 3.107850000000e-02 1.000000000000e+00 D 1 1.00 3.002694800000e+00 1.000000000000e+00 D 1 1.00 6.091932000000e-01 1.000000000000e+00 D 1 1.00 3.794731000000e-01 1.000000000000e+00 D 1 1.00 1.010276000000e-01 1.000000000000e+00 F 1 1.00 1.258900900000e+00 1.000000000000e+00 F 1 1.00 2.936068000000e-01 1.000000000000e+00 F 1 1.00 1.418959000000e-01 1.000000000000e+00 G 1 1.00 3.813321000000e-01 1.000000000000e+00 G 1 1.00 1.973197000000e-01 1.000000000000e+00 **** Al 0 S 1 1.00 8.937541000000e-01 1.000000000000e+00 S 1 1.00 1.702740000000e-01 1.000000000000e+00 S 1 1.00 7.776204000000e-02 1.000000000000e+00 S 1 1.00 3.035349000000e-02 1.000000000000e+00 P 1 1.00 3.786758000000e+00 1.000000000000e+00 P 1 1.00 5.096630000000e-01 1.000000000000e+00 P 1 1.00 1.705862000000e-01 1.000000000000e+00 P 1 1.00 6.531957000000e-02 1.000000000000e+00 D 1 1.00 5.093053000000e+00 1.000000000000e+00 D 1 1.00 1.185850000000e+00 1.000000000000e+00 D 1 1.00 3.880951000000e-01 1.000000000000e+00 D 1 1.00 1.552917000000e-01 1.000000000000e+00 F 1 1.00 1.522406000000e+00 1.000000000000e+00 F 1 1.00 8.711086000000e-01 1.000000000000e+00 F 1 1.00 2.478293000000e-01 1.000000000000e+00 G 1 1.00 5.003813000000e-01 1.000000000000e+00 G 1 1.00 2.433825000000e-01 1.000000000000e+00 **** Si 0 S 1 1.00 1.173542000000e+00 1.000000000000e+00 S 1 1.00 2.464215000000e-01 1.000000000000e+00 S 1 1.00 1.059406000000e-01 1.000000000000e+00 S 1 1.00 4.202760000000e-02 1.000000000000e+00 P 1 1.00 7.203402000000e+00 1.000000000000e+00 P 1 1.00 1.054770000000e+00 1.000000000000e+00 P 1 1.00 2.296673000000e-01 1.000000000000e+00 P 1 1.00 8.586807000000e-02 1.000000000000e+00 D 1 1.00 1.389786000000e+01 1.000000000000e+00 D 1 1.00 1.852967000000e+00 1.000000000000e+00 D 1 1.00 5.342375000000e-01 1.000000000000e+00 D 1 1.00 2.085972000000e-01 1.000000000000e+00 F 1 1.00 2.638630000000e+00 1.000000000000e+00 F 1 1.00 1.087325000000e+00 1.000000000000e+00 F 1 1.00 3.308403000000e-01 1.000000000000e+00 G 1 1.00 6.679205000000e-01 1.000000000000e+00 G 1 1.00 3.232411000000e-01 1.000000000000e+00 **** P 0 S 1 1.00 1.444494000000e+00 1.000000000000e+00 S 1 1.00 3.327606000000e-01 1.000000000000e+00 S 1 1.00 1.470150000000e-01 1.000000000000e+00 S 1 1.00 5.476901000000e-02 1.000000000000e+00 P 1 1.00 8.833392000000e+00 1.000000000000e+00 P 1 1.00 1.429258000000e+00 1.000000000000e+00 P 1 1.00 3.455271000000e-01 1.000000000000e+00 P 1 1.00 1.227022000000e-01 1.000000000000e+00 D 1 1.00 2.384423000000e+01 1.000000000000e+00 D 1 1.00 2.570877000000e+00 1.000000000000e+00 D 1 1.00 7.505295000000e-01 1.000000000000e+00 D 1 1.00 2.728738000000e-01 1.000000000000e+00 F 1 1.00 2.638630000000e+00 1.000000000000e+00 F 1 1.00 1.087325000000e+00 1.000000000000e+00 F 1 1.00 3.308403000000e-01 1.000000000000e+00 G 1 1.00 8.655794000000e-01 1.000000000000e+00 G 1 1.00 4.195207000000e-01 1.000000000000e+00 **** S 0 S 1 1.00 1.719153000000e+00 1.000000000000e+00 S 1 1.00 4.251920000000e-01 1.000000000000e+00 S 1 1.00 1.916437000000e-01 1.000000000000e+00 S 1 1.00 7.813921000000e-02 1.000000000000e+00 P 1 1.00 7.503031000000e+00 1.000000000000e+00 P 1 1.00 1.665023000000e+00 1.000000000000e+00 P 1 1.00 3.658120000000e-01 1.000000000000e+00 P 1 1.00 1.511065000000e-01 1.000000000000e+00 D 1 1.00 3.872117000000e+01 1.000000000000e+00 D 1 1.00 4.533968000000e+00 1.000000000000e+00 D 1 1.00 9.039241000000e-01 1.000000000000e+00 D 1 1.00 3.907926000000e-01 1.000000000000e+00 F 1 1.00 4.597155000000e+00 1.000000000000e+00 F 1 1.00 1.142230000000e+00 1.000000000000e+00 F 1 1.00 4.155193000000e-01 1.000000000000e+00 G 1 1.00 1.050928000000e+00 1.000000000000e+00 G 1 1.00 5.003152000000e-01 1.000000000000e+00 **** Cl 0 S 1 1.00 2.024335000000e+00 1.000000000000e+00 S 1 1.00 5.244485000000e-01 1.000000000000e+00 S 1 1.00 2.350913000000e-01 1.000000000000e+00 S 1 1.00 9.110766000000e-02 1.000000000000e+00 P 1 1.00 8.455360000000e+00 1.000000000000e+00 P 1 1.00 1.814977000000e+00 1.000000000000e+00 P 1 1.00 4.467549000000e-01 1.000000000000e+00 P 1 1.00 1.833437000000e-01 1.000000000000e+00 D 1 1.00 4.507599000000e+01 1.000000000000e+00 D 1 1.00 5.297218000000e+00 1.000000000000e+00 D 1 1.00 1.149119000000e+00 1.000000000000e+00 D 1 1.00 3.906122000000e-01 1.000000000000e+00 F 1 1.00 5.905210000000e+00 1.000000000000e+00 F 1 1.00 1.293926000000e+00 1.000000000000e+00 F 1 1.00 4.921847000000e-01 1.000000000000e+00 G 1 1.00 1.275934000000e+00 1.000000000000e+00 G 1 1.00 6.004517000000e-01 1.000000000000e+00 **** Ar 0 S 1 1.00 2.376547000000e+00 1.000000000000e+00 S 1 1.00 6.337925000000e-01 1.000000000000e+00 S 1 1.00 2.830927000000e-01 1.000000000000e+00 S 1 1.00 1.049718000000e-01 1.000000000000e+00 P 1 1.00 9.462209000000e+00 1.000000000000e+00 P 1 1.00 1.995064000000e+00 1.000000000000e+00 P 1 1.00 4.984010000000e-01 1.000000000000e+00 P 1 1.00 1.930496000000e-01 1.000000000000e+00 D 1 1.00 5.281613000000e+01 1.000000000000e+00 D 1 1.00 7.806900000000e+00 1.000000000000e+00 D 1 1.00 1.351842000000e+00 1.000000000000e+00 D 1 1.00 5.391837000000e-01 1.000000000000e+00 F 1 1.00 7.258400000000e+00 1.000000000000e+00 F 1 1.00 2.090043000000e+00 1.000000000000e+00 F 1 1.00 5.969411000000e-01 1.000000000000e+00 G 1 1.00 1.523329000000e+00 1.000000000000e+00 G 1 1.00 7.109952000000e-01 1.000000000000e+00 **** libint-2.3.0-beta.3/lib/basis/cc-pvtz-f12.g94000066400000000000000000001313031303576675600202420ustar00rootroot00000000000000! cc-pVTZ-F12 EMSL Basis Set Exchange Library 7/17/15 4:16 PM ! Elements References ! -------- ---------- ! H He B C N O F Ne Al Si P S Cl Ar: K.A. Peterson, T.B. Adler, and H.-J. Werner, Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B?Ne, and Al?Ar, Journal of Chemical Physics 128, 084102 (2008). ! Li Be Na Mg: J. Grant Hill and Kirk A. Peterson, Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg, Physical Chemistry Chemical Physics 12, 10460 (2010). ! **** H 0 S 3 1.00 82.6400000 0.0020060 12.4100000 0.0153430 2.8240000 0.0755790 S 1 1.00 0.7977000 1.0000000 S 1 1.00 0.2581000 1.0000000 S 1 1.00 0.0898900 1.0000000 P 1 1.00 1.5513000 1.0000000 P 1 1.00 0.5580000 1.0000000 P 1 1.00 0.2007000 1.0000000 D 1 1.00 0.4648000 1.0000000 **** He 0 S 4 1.00 528.5000000 0.0009400 79.3100000 0.0072140 18.0500000 0.0359750 5.0850000 0.1277820 S 1 1.00 1.6090000 1.0000000 S 1 1.00 0.5363000 1.0000000 S 1 1.00 0.1833000 1.0000000 S 1 1.00 0.0481900 1.0000000 P 1 1.00 3.7026000 1.0000000 P 1 1.00 1.2284000 1.0000000 P 1 1.00 0.4075000 1.0000000 D 1 1.00 0.6525000 1.0000000 **** Li 0 S 9 1.00 6601.0000000 0.0001170 989.7000000 0.0009110 225.7000000 0.0047280 64.2900000 0.0191970 21.1800000 0.0630470 7.7240000 0.1632080 3.0030000 0.3148270 1.2120000 0.3939360 0.4930000 0.1969180 S 9 1.00 6601.0000000 -0.0000180 989.7000000 -0.0001420 225.7000000 -0.0007410 64.2900000 -0.0030200 21.1800000 -0.0101230 7.7240000 -0.0270940 3.0030000 -0.0573590 1.2120000 -0.0938950 0.4930000 -0.1210910 S 1 1.00 0.0951500 1.0000000 S 1 1.00 0.0479100 1.0000000 S 1 1.00 0.0222000 1.0000000 S 1 1.00 0.0064000 1.0000000 P 2 1.00 6.2500000 0.0033880 1.3700000 0.0193160 P 1 1.00 0.3672000 1.0000000 P 1 1.00 0.1192000 1.0000000 P 1 1.00 0.0447400 1.0000000 P 1 1.00 0.0179500 1.0000000 P 1 1.00 0.0075000 1.0000000 D 1 1.00 0.2351180 1.0000000 D 1 1.00 0.1194040 1.0000000 D 1 1.00 0.0606390 1.0000000 F 1 1.00 0.1637750 1.0000000 F 1 1.00 0.0759100 1.0000000 **** Be 0 S 9 1.00 14630.0000000 0.0000920 2191.0000000 0.0007130 498.2000000 0.0037350 140.9000000 0.0154680 45.8600000 0.0528740 16.4700000 0.1456940 6.3190000 0.3026810 2.5350000 0.4049360 1.0350000 0.2223870 S 9 1.00 14630.0000000 -0.0000170 2191.0000000 -0.0001300 498.2000000 -0.0006790 140.9000000 -0.0028570 45.8600000 -0.0098130 16.4700000 -0.0286090 6.3190000 -0.0637600 2.5350000 -0.1172310 1.0350000 -0.1212020 S 1 1.00 0.2528000 1.0000000 S 1 1.00 0.1052000 1.0000000 S 1 1.00 0.0426100 1.0000000 S 1 1.00 0.0141000 1.0000000 P 2 1.00 14.0300000 0.0040990 3.1680000 0.0256260 P 1 1.00 0.9024000 1.0000000 P 1 1.00 0.3036000 1.0000000 P 1 1.00 0.1130000 1.0000000 P 1 1.00 0.0428600 1.0000000 P 1 1.00 0.0084000 1.0000000 D 1 1.00 0.4670460 1.0000000 D 1 1.00 0.2205970 1.0000000 D 1 1.00 0.1041940 1.0000000 F 1 1.00 0.3166400 1.0000000 F 1 1.00 0.1457880 1.0000000 **** B 0 S 9 1.00 23870.0000000 0.0000880 3575.0000000 0.0006870 812.8000000 0.0036000 229.7000000 0.0149490 74.6900000 0.0514350 26.8100000 0.1433020 10.3200000 0.3009350 4.1780000 0.4035260 1.7270000 0.2253400 S 9 1.00 23870.0000000 -0.0000180 3575.0000000 -0.0001390 812.8000000 -0.0007250 229.7000000 -0.0030630 74.6900000 -0.0105810 26.8100000 -0.0313650 10.3200000 -0.0710120 4.1780000 -0.1321030 1.7270000 -0.1230720 S 1 1.00 0.4704000 1.0000000 S 1 1.00 0.1896000 1.0000000 S 1 1.00 0.0739400 1.0000000 S 1 1.00 0.0272100 1.0000000 P 2 1.00 22.2600000 0.0050950 5.0580000 0.0332060 P 1 1.00 1.4870000 1.0000000 P 1 1.00 0.5071000 1.0000000 P 1 1.00 0.1812000 1.0000000 P 1 1.00 0.0646300 1.0000000 P 1 1.00 0.0187800 1.0000000 D 1 1.00 1.4403000 1.0000000 D 1 1.00 0.5333000 1.0000000 D 1 1.00 0.1975000 1.0000000 F 1 1.00 0.8479000 1.0000000 F 1 1.00 0.2484000 1.0000000 **** C 0 S 9 1.00 33980.0000000 0.0000910 5089.0000000 0.0007040 1157.0000000 0.0036930 326.6000000 0.0153600 106.1000000 0.0529290 38.1100000 0.1470430 14.7500000 0.3056310 6.0350000 0.3993450 2.5300000 0.2170510 S 9 1.00 33980.0000000 -0.0000190 5089.0000000 -0.0001510 1157.0000000 -0.0007850 326.6000000 -0.0033240 106.1000000 -0.0115120 38.1100000 -0.0341600 14.7500000 -0.0771730 6.0350000 -0.1414930 2.5300000 -0.1180190 S 1 1.00 0.7355000 1.0000000 S 1 1.00 0.2905000 1.0000000 S 1 1.00 0.1111000 1.0000000 S 1 1.00 0.0414500 1.0000000 P 2 1.00 34.5100000 0.0053780 7.9150000 0.0361320 P 1 1.00 2.3680000 1.0000000 P 1 1.00 0.8132000 1.0000000 P 1 1.00 0.2890000 1.0000000 P 1 1.00 0.1007000 1.0000000 P 1 1.00 0.0321800 1.0000000 D 1 1.00 2.2805000 1.0000000 D 1 1.00 0.7834000 1.0000000 D 1 1.00 0.2691000 1.0000000 F 1 1.00 1.0371000 1.0000000 F 1 1.00 0.3459000 1.0000000 **** N 0 S 9 1.00 45840.0000000 0.0000920 6868.0000000 0.0007170 1563.0000000 0.0037490 442.4000000 0.0155320 144.3000000 0.0531460 52.1800000 0.1467870 20.3400000 0.3046630 8.3810000 0.3976840 3.5290000 0.2176410 S 9 1.00 45840.0000000 -0.0000200 6868.0000000 -0.0001590 1563.0000000 -0.0008240 442.4000000 -0.0034780 144.3000000 -0.0119660 52.1800000 -0.0353880 20.3400000 -0.0800770 8.3810000 -0.1467220 3.5290000 -0.1163600 S 1 1.00 1.0540000 1.0000000 S 1 1.00 0.4118000 1.0000000 S 1 1.00 0.1552000 1.0000000 S 1 1.00 0.0546400 1.0000000 P 2 1.00 49.3300000 0.0055330 11.3700000 0.0379620 P 1 1.00 3.4350000 1.0000000 P 1 1.00 1.1820000 1.0000000 P 1 1.00 0.4173000 1.0000000 P 1 1.00 0.1428000 1.0000000 P 1 1.00 0.0440200 1.0000000 D 1 1.00 3.0521000 1.0000000 D 1 1.00 1.0393000 1.0000000 D 1 1.00 0.3539000 1.0000000 F 1 1.00 1.3498000 1.0000000 F 1 1.00 0.4638000 1.0000000 **** O 0 S 9 1.00 61420.0000000 0.0000900 9199.0000000 0.0006980 2091.0000000 0.0036640 590.9000000 0.0152180 192.3000000 0.0524230 69.3200000 0.1459210 26.9700000 0.3052580 11.1000000 0.3985080 4.6820000 0.2169800 S 9 1.00 61420.0000000 -0.0000200 9199.0000000 -0.0001590 2091.0000000 -0.0008290 590.9000000 -0.0035080 192.3000000 -0.0121560 69.3200000 -0.0362610 26.9700000 -0.0829920 11.1000000 -0.1520900 4.6820000 -0.1153310 S 1 1.00 1.4280000 1.0000000 S 1 1.00 0.5547000 1.0000000 S 1 1.00 0.2067000 1.0000000 S 1 1.00 0.0695900 1.0000000 P 2 1.00 63.4200000 0.0060440 14.6600000 0.0417990 P 1 1.00 4.4590000 1.0000000 P 1 1.00 1.5310000 1.0000000 P 1 1.00 0.5302000 1.0000000 P 1 1.00 0.1750000 1.0000000 P 1 1.00 0.0534800 1.0000000 D 1 1.00 3.3422000 1.0000000 D 1 1.00 1.1491000 1.0000000 D 1 1.00 0.3951000 1.0000000 F 1 1.00 1.4956000 1.0000000 F 1 1.00 0.5379000 1.0000000 **** F 0 S 9 1.00 74530.0000000 0.0000950 11170.0000000 0.0007380 2543.0000000 0.0038580 721.0000000 0.0159260 235.9000000 0.0542890 85.6000000 0.1495130 33.5500000 0.3082520 13.9300000 0.3948530 5.9150000 0.2110310 S 9 1.00 74530.0000000 -0.0000220 11170.0000000 -0.0001720 2543.0000000 -0.0008910 721.0000000 -0.0037480 235.9000000 -0.0128620 85.6000000 -0.0380610 33.5500000 -0.0862390 13.9300000 -0.1558650 5.9150000 -0.1109140 S 1 1.00 1.8430000 1.0000000 S 1 1.00 0.7124000 1.0000000 S 1 1.00 0.2637000 1.0000000 S 1 1.00 0.0859400 1.0000000 P 2 1.00 80.3900000 0.0063470 18.6300000 0.0442040 P 1 1.00 5.6940000 1.0000000 P 1 1.00 1.9530000 1.0000000 P 1 1.00 0.6702000 1.0000000 P 1 1.00 0.2166000 1.0000000 P 1 1.00 0.0656800 1.0000000 D 1 1.00 4.2272000 1.0000000 D 1 1.00 1.3897000 1.0000000 D 1 1.00 0.4569000 1.0000000 F 1 1.00 2.5974000 1.0000000 F 1 1.00 0.8514000 1.0000000 **** Ne 0 S 9 1.00 99920.0000000 0.0000860 14960.0000000 0.0006690 3399.0000000 0.0035180 958.9000000 0.0146670 311.2000000 0.0509620 111.7000000 0.1437440 43.3200000 0.3045620 17.8000000 0.4001050 7.5030000 0.2186440 S 9 1.00 99920.0000000 -0.0000200 14960.0000000 -0.0001580 3399.0000000 -0.0008240 958.9000000 -0.0035000 311.2000000 -0.0122330 111.7000000 -0.0370170 43.3200000 -0.0861130 17.8000000 -0.1583810 7.5030000 -0.1142880 S 1 1.00 2.3370000 1.0000000 S 1 1.00 0.9001000 1.0000000 S 1 1.00 0.3301000 1.0000000 S 1 1.00 0.1054000 1.0000000 P 2 1.00 99.6800000 0.0065660 23.1500000 0.0459790 P 1 1.00 7.1080000 1.0000000 P 1 1.00 2.4410000 1.0000000 P 1 1.00 0.8339000 1.0000000 P 1 1.00 0.2662000 1.0000000 P 1 1.00 0.0817800 1.0000000 D 1 1.00 6.7295000 1.0000000 D 1 1.00 2.0114000 1.0000000 D 1 1.00 0.6012000 1.0000000 F 1 1.00 4.1702000 1.0000000 F 1 1.00 0.9443000 1.0000000 **** Na 0 S 16 1.00 1224000.0000000 0.0000048 183200.0000000 0.0000372 41700.0000000 0.0001958 11810.0000000 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****libint-2.3.0-beta.3/lib/basis/cc-pvtz-ri.g94000066400000000000000000001227421303576675600202730ustar00rootroot00000000000000! cc-pVTZ-RI EMSL Basis Set Exchange Library 11/01/15 15:10 ! Elements References ! -------- ---------- ! H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr: F. Weigend, A. Kohn, C. Hattig, Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations, The Journal of Chemical Physics 116, 3175 (2002). ! Li Be Na Mg: Christof Haettig, Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-? basis sets for H to Ar and QZVPP basis sets for Li to Kr, Physical Chemistry Chemical Physics 7, 59 (2005). ! **** H 0 S 1 1.00 8.5128275910 1.0000000 S 1 1.00 1.8730891166 1.0000000 S 1 1.00 0.52618426941 1.0000000 S 1 1.00 0.28973989936 1.0000000 P 1 1.00 2.3725491635 1.0000000 P 1 1.00 1.1804084468 1.0000000 P 1 1.00 0.60382204241 1.0000000 D 1 1.00 1.8096373189 1.0000000 D 1 1.00 1.1439726055 1.0000000 F 1 1.00 1.8063060576 1.0000000 **** He 0 S 1 1.00 23.476785180 1.0000000 S 1 1.00 5.0583697048 1.0000000 S 1 1.00 1.1854258656 1.0000000 S 1 1.00 0.64142538607 1.0000000 S 1 1.00 0.23980749063 1.0000000 P 1 1.00 7.3694323551 1.0000000 P 1 1.00 3.5138284206 1.0000000 P 1 1.00 1.3223975385 1.0000000 P 1 1.00 0.50249792118 1.0000000 D 1 1.00 4.8572892242 1.0000000 D 1 1.00 2.4757914715 1.0000000 **** Li 0 S 1 1.00 98.020900000 1.0000000 S 1 1.00 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libint-2.3.0-beta.3/lib/basis/cc-pvtz.g94000066400000000000000000005436621303576675600176730ustar00rootroot00000000000000! cc-pVTZ EMSL Basis Set Exchange Library 12/2/14 6:39 AM ! Elements References ! -------- ---------- ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). ! Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) ! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). ! Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). ! Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) ! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., J. Chem. Phys., 110, 7667 (1999) ! **** H 0 S 3 1.00 33.8700000 0.0060680 5.0950000 0.0453080 1.1590000 0.2028220 S 1 1.00 0.3258000 1.0000000 S 1 1.00 0.1027000 1.0000000 P 1 1.00 1.4070000 1.0000000 P 1 1.00 0.3880000 1.0000000 D 1 1.00 1.0570000 1.0000000 **** He 0 S 4 1.00 234.0000000 0.0025870 35.1600000 0.0195330 7.9890000 0.0909980 2.2120000 0.2720500 S 1 1.00 0.6669000 1.0000000 S 1 1.00 0.2089000 1.0000000 P 1 1.00 3.0440000 1.0000000 P 1 1.00 0.7580000 1.0000000 D 1 1.00 1.9650000 1.0000000 **** Li 0 S 9 1.00 5988.0000000 0.0001330 898.9000000 0.0010250 205.9000000 0.0052720 59.2400000 0.0209290 19.8700000 0.0663400 7.4060000 0.1657750 2.9300000 0.3150380 1.1890000 0.3935230 0.4798000 0.1908700 S 9 1.00 5988.0000000 -0.0000210 898.9000000 -0.0001610 205.9000000 -0.0008200 59.2400000 -0.0033260 19.8700000 -0.0105190 7.4060000 -0.0280970 2.9300000 -0.0559360 1.1890000 -0.0992370 0.4798000 -0.1121890 S 1 1.00 0.0750900 1.0000000 S 1 1.00 0.0283200 1.0000000 P 3 1.00 3.2660000 0.0086300 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0.0508421 42.9987240 -0.1921030 21.1770750 -0.5121040 10.4267520 -0.1857007 4.5850080 0.6654119 2.1176030 0.6023925 0.3492250 -0.0106453 S 18 1.00 11718113.0000000 -0.0000002 1754604.4000000 -0.0000018 399281.3200000 -0.0000093 113084.5700000 -0.0000391 36885.9250000 -0.0001430 13312.2090000 -0.0004639 5189.9883000 -0.0013801 2151.6597000 -0.0037001 938.0325100 -0.0089921 426.5573200 -0.0183021 201.0666000 -0.0287559 97.0976050 -0.0167324 42.9987240 0.0652410 21.1770750 0.1834422 10.4267520 0.0692183 4.5850080 -0.3156034 2.1176030 -0.5031501 0.3492250 0.7171571 S 1 1.00 0.7070570 1.0000000 S 1 1.00 0.1448210 1.0000000 P 11 1.00 9366.3090000 0.0004231 2219.5543000 0.0036743 719.4528800 0.0199312 273.4644600 0.0774222 114.7522500 0.2140386 51.1555690 0.3848556 23.6826760 0.3626340 10.8754840 0.1170818 4.9551310 0.0051210 2.2172670 0.0017539 0.3221540 0.0002199 P 11 1.00 9366.3090000 -0.0001720 2219.5543000 -0.0015025 719.4528800 -0.0082269 273.4644600 -0.0328566 114.7522500 -0.0950135 51.1555690 -0.1833106 23.6826760 -0.1612161 10.8754840 0.1787644 4.9551310 0.5437885 2.2172670 0.3913387 0.3221540 -0.0047800 P 11 1.00 9366.3090000 0.0000466 2219.5543000 0.0004100 719.4528800 0.0022328 273.4644600 0.0090144 114.7522500 0.0260115 51.1555690 0.0513340 23.6826760 0.0430929 10.8754840 -0.0615040 4.9551310 -0.2003424 2.2172670 -0.1457364 0.3221540 0.5764581 P 1 1.00 0.8064100 1.0000000 P 1 1.00 0.1176190 1.0000000 D 7 1.00 446.1613300 0.0014044 133.9647700 0.0121715 51.3459070 0.0563919 21.9169060 0.1676430 9.8937250 0.3177368 4.4925270 0.3872647 2.0022930 0.2728006 D 1 1.00 0.8084090 1.0000000 D 1 1.00 0.3006000 1.0000000 F 1 1.00 0.6622000 1.0000000 ****libint-2.3.0-beta.3/lib/basis/def2-qzvp-c.g94000066400000000000000000001466141303576675600203370ustar00rootroot00000000000000def2-QZVP C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Ga, Ge, As, Se, Br, Kr, Rb, Sr, In, Sn, Sb, Te, I, Xe, Cs, Ba, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 S 1 1.00 45.3144 1.0 S 1 1.00 6.149 1.0 S 1 1.00 1.68393 1.0 S 1 1.00 0.957278 1.0 S 1 1.00 0.4168 1.0 S 1 1.00 0.21261 1.0 P 1 1.00 3.22865328 1.00000000 P 1 1.00 1.22856824 1.00000000 P 1 1.00 0.51629315 1.00000000 P 1 1.00 0.22450816 1.00000000 D 1 1.00 2.77818064 1.00000000 D 1 1.00 1.01771006 1.00000000 D 1 1.00 0.52759834 1.00000000 F 1 1.00 1.89643296 1.00000000 F 1 1.00 0.67193094 1.00000000 G 1 1.00 2.13088265 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** He 0 S 1 1.00 73.1306 1.0 S 1 1.00 16.2161 1.0 S 1 1.00 5.3589 1.0 S 1 1.00 2.10351 1.0 S 1 1.00 0.800137 1.0 S 1 1.00 0.406207 1.0 P 1 1.00 8.6905135631 1.0 P 1 1.00 2.5796767548 1.0 P 1 1.00 1.1943303704 1.0 P 1 1.00 0.71278867940 1.0 D 1 1.00 7.2944834617 1.0 D 1 1.00 4.3632208275 1.0 D 1 1.00 1.7345900404 1.0 F 1 1.00 4.3507069127 1.0 F 1 1.00 2.7082979618 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Li 0 S 1 1.00 108.617 1.0 S 1 1.00 22.5397 1.0 S 1 1.00 8.37025 1.0 S 1 1.00 3.78446 1.0 S 1 1.00 2.43213 1.0 S 1 1.00 0.983859 1.0 S 1 1.00 0.445969 1.0 S 1 1.00 0.163467 1.0 S 1 1.00 0.074577 1.0 P 1 1.00 13.7984 1.0 P 1 1.00 4.7962 1.0 P 1 1.00 2.39853 1.0 P 1 1.00 0.446998 1.0 P 1 1.00 0.256322 1.0 P 1 1.00 0.109607 1.0 P 1 1.00 0.0559299 1.0 D 1 1.00 2.0614 1.0 D 1 1.00 0.722639 1.0 D 1 1.00 0.271506 1.0 D 1 1.00 0.125992 1.0 D 1 1.00 0.0602193 1.0 F 1 1.00 0.994707 1.0 F 1 1.00 0.325262 1.0 F 1 1.00 0.186448 1.0 F 1 1.00 0.0639636 1.0 G 1 1.00 0.663344 1.0 G 1 1.00 0.207545 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Be 0 S 1 1.00 176.628 1.0 S 1 1.00 39.6977 1.0 S 1 1.00 11.056 1.0 S 1 1.00 5.34933 1.0 S 1 1.00 2.22641 1.0 S 1 1.00 1.10326 1.0 S 1 1.00 0.388735 1.0 S 1 1.00 0.182593 1.0 S 1 1.00 0.0955477 1.0 P 1 1.00 21.9362 1.0 P 1 1.00 9.17346 1.0 P 1 1.00 3.03509 1.0 P 1 1.00 0.702228 1.0 P 1 1.00 0.33018 1.0 P 1 1.00 0.179826 1.0 P 1 1.00 0.0961955 1.0 D 1 1.00 2.39961 1.0 D 1 1.00 1.09198 1.0 D 1 1.00 0.470667 1.0 D 1 1.00 0.19337 1.0 D 1 1.00 0.104236 1.0 F 1 1.00 1.52696 1.0 F 1 1.00 0.406414 1.0 F 1 1.00 0.143921 1.0 F 1 1.00 0.0579176 1.0 G 1 1.00 0.389438 1.0 G 1 1.00 0.151419 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** B 0 S 1 1.00 252.54 1.0 S 1 1.00 57.1851 1.0 S 1 1.00 18.2486 1.0 S 1 1.00 7.67715 1.0 S 1 1.00 3.91872 1.0 S 1 1.00 1.74456 1.0 S 1 1.00 0.704034 1.0 S 1 1.00 0.323573 1.0 S 1 1.00 0.163085 1.0 P 1 1.00 37.0411 1.0 P 1 1.00 10.4481 1.0 P 1 1.00 5.04018 1.0 P 1 1.00 2.24762 1.0 P 1 1.00 1.06158 1.0 P 1 1.00 0.509525 1.0 P 1 1.00 0.261888 1.0 P 1 1.00 0.135744 1.0 D 1 1.00 14.9067 1.0 D 1 1.00 5.86893 1.0 D 1 1.00 2.63244 1.0 D 1 1.00 1.386 1.0 D 1 1.00 0.742048 1.0 D 1 1.00 0.506888 1.0 D 1 1.00 0.245784 1.0 F 1 1.00 4.29775693 1.00000000 F 1 1.00 1.75710885 1.00000000 F 1 1.00 1.09073089 1.00000000 F 1 1.00 0.47390324 1.00000000 F 1 1.00 0.21274953 1.00000000 G 1 1.00 1.70494610 1.00000000 G 1 1.00 0.87447217 1.00000000 G 1 1.00 0.47441651 1.00000000 H 1 1.00 0.96144483 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** C 0 S 1 1.00 202.295 1.0 S 1 1.00 51.3313 1.0 S 1 1.00 18.6563 1.0 S 1 1.00 9.75702 1.0 S 1 1.00 2.08742 1.0 S 1 1.00 1.36406 1.0 S 1 1.00 0.755212 1.0 S 1 1.00 0.393118 1.0 S 1 1.00 0.238355 1.0 P 1 1.00 55.2284 1.0 P 1 1.00 14.0178 1.0 P 1 1.00 6.12745 1.0 P 1 1.00 3.21501 1.0 P 1 1.00 1.52354 1.0 P 1 1.00 0.803065 1.0 P 1 1.00 0.39891 1.0 P 1 1.00 0.211955 1.0 D 1 1.00 17.1539 1.0 D 1 1.00 6.5149 1.0 D 1 1.00 3.39514 1.0 D 1 1.00 1.78273 1.0 D 1 1.00 1.02913 1.0 D 1 1.00 0.522022 1.0 D 1 1.00 0.320372 1.0 F 1 1.00 5.44841115 1.00000000 F 1 1.00 2.26301396 1.00000000 F 1 1.00 1.73897844 1.00000000 F 1 1.00 0.72979487 1.00000000 F 1 1.00 0.34863256 1.00000000 G 1 1.00 2.81277615 1.00000000 G 1 1.00 1.34955758 1.00000000 G 1 1.00 0.71325674 1.00000000 H 1 1.00 1.48693611 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** N 0 S 1 1.00 270.16 1.0 S 1 1.00 65.5655 1.0 S 1 1.00 26.1581 1.0 S 1 1.00 12.1539 1.0 S 1 1.00 2.93899 1.0 S 1 1.00 1.74277 1.0 S 1 1.00 0.970756 1.0 S 1 1.00 0.431318 1.0 S 1 1.00 0.265722 1.0 P 1 1.00 75.0137 1.0 P 1 1.00 20.646 1.0 P 1 1.00 8.50289 1.0 P 1 1.00 3.51896 1.0 P 1 1.00 2.17404 1.0 P 1 1.00 0.852831 1.0 P 1 1.00 0.453657 1.0 P 1 1.00 0.323403 1.0 D 1 1.00 21.1146 1.0 D 1 1.00 7.10001 1.0 D 1 1.00 3.57592 1.0 D 1 1.00 2.04643 1.0 D 1 1.00 1.25245 1.0 D 1 1.00 0.631629 1.0 D 1 1.00 0.311297 1.0 F 1 1.00 8.47976509 1.00000000 F 1 1.00 3.61735700 1.00000000 F 1 1.00 2.49535994 1.00000000 F 1 1.00 1.03313399 1.00000000 F 1 1.00 0.48153351 1.00000000 G 1 1.00 4.18508470 1.00000000 G 1 1.00 1.92553488 1.00000000 G 1 1.00 0.97077363 1.00000000 H 1 1.00 2.12819152 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** O 0 S 1 1.00 343.426 1.0 S 1 1.00 83.0000 1.0 S 1 1.00 31.1738 1.0 S 1 1.00 16.5047 1.0 S 1 1.00 3.64359 1.0 S 1 1.00 2.37441 1.0 S 1 1.00 1.12253 1.0 S 1 1.00 0.547973 1.0 S 1 1.00 0.251004 1.0 P 1 1.00 80.3893 1.0 P 1 1.00 25.6196 1.0 P 1 1.00 12.2932 1.0 P 1 1.00 5.4589 1.0 P 1 1.00 2.81808 1.0 P 1 1.00 1.46718 1.0 P 1 1.00 0.683773 1.0 P 1 1.00 0.393259 1.0 D 1 1.00 25.6482 1.0 D 1 1.00 9.6675 1.0 D 1 1.00 4.75277 1.0 D 1 1.00 2.44981 1.0 D 1 1.00 1.35546 1.0 D 1 1.00 0.739093 1.0 D 1 1.00 0.292764 1.0 F 1 1.00 10.502388090 1.0000000000 F 1 1.00 4.4495593000 1.0000000000 F 1 1.00 2.9580200500 1.0000000000 F 1 1.00 1.3208390600 1.0000000000 F 1 1.00 0.73872352000 1.0000000000 G 1 1.00 4.9476228900 1.0000000000 G 1 1.00 2.5401950000 1.0000000000 G 1 1.00 1.2595085000 1.0000000000 H 1 1.00 2.7655405000 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** F 0 S 1 1.00 418.432 1.0 S 1 1.00 95.5845 1.0 S 1 1.00 41.1759 1.0 S 1 1.00 16.6447 1.0 S 1 1.00 4.57422 1.0 S 1 1.00 2.94621 1.0 S 1 1.00 1.45854 1.0 S 1 1.00 0.634386 1.0 S 1 1.00 0.318111 1.0 P 1 1.00 115.414 1.0 P 1 1.00 32.5643 1.0 P 1 1.00 16.5132 1.0 P 1 1.00 5.86894 1.0 P 1 1.00 3.49302 1.0 P 1 1.00 1.84889 1.0 P 1 1.00 0.873951 1.0 P 1 1.00 0.49419 1.0 D 1 1.00 32.628 1.0 D 1 1.00 12.9438 1.0 D 1 1.00 5.69488 1.0 D 1 1.00 3.04114 1.0 D 1 1.00 1.57021 1.0 D 1 1.00 0.896962 1.0 D 1 1.00 0.371101 1.0 F 1 1.00 13.81218602 1.00000000 F 1 1.00 5.97240449 1.00000000 F 1 1.00 4.03403023 1.00000000 F 1 1.00 1.82257243 1.00000000 F 1 1.00 1.01943846 1.00000000 G 1 1.00 6.49041837 1.00000000 G 1 1.00 3.35788336 1.00000000 G 1 1.00 1.74360625 1.00000000 H 1 1.00 3.56949324 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ne 0 S 1 1.00 522.238 1.0 S 1 1.00 110 1.0 S 1 1.00 55.2844 1.0 S 1 1.00 19.0692 1.0 S 1 1.00 6.02475 1.0 S 1 1.00 3.27601 1.0 S 1 1.00 1.4991 1.0 S 1 1.00 0.70479 1.0 S 1 1.00 0.335473 1.0 P 1 1.00 136.169 1.0 P 1 1.00 39.5257 1.0 P 1 1.00 21.0177 1.0 P 1 1.00 7.20186 1.0 P 1 1.00 3.91497 1.0 P 1 1.00 2.11148 1.0 P 1 1.00 1.07553 1.0 P 1 1.00 0.611671 1.0 D 1 1.00 38.1967 1.0 D 1 1.00 16.0637 1.0 D 1 1.00 6.74951 1.0 D 1 1.00 3.70209 1.0 D 1 1.00 1.87989 1.0 D 1 1.00 0.937028 1.0 D 1 1.00 0.41005 1.0 F 1 1.00 13.3090 1.0 F 1 1.00 6.59876 1.0 F 1 1.00 3.04656 1.0 F 1 1.00 2.09380 1.0 F 1 1.00 1.03607 1.0 G 1 1.00 8.28581 1.0 G 1 1.00 4.24027 1.0 G 1 1.00 2.29250 1.0 H 1 1.00 4.49231 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Na 0 S 1 1.00 738.39 1.0 S 1 1.00 166.761 1.0 S 1 1.00 49.463 1.0 S 1 1.00 18.323 1.0 S 1 1.00 9.83347 1.0 S 1 1.00 5.87447 1.0 S 1 1.00 3.4427 1.0 S 1 1.00 1.8293 1.0 S 1 1.00 0.781755 1.0 S 1 1.00 0.339646 1.0 S 1 1.00 0.118288 1.0 S 1 1.00 0.0640725 1.0 P 1 1.00 181.74 1.0 P 1 1.00 45.8852 1.0 P 1 1.00 21.0425 1.0 P 1 1.00 8.01555 1.0 P 1 1.00 4.61047 1.0 P 1 1.00 2.14048 1.0 P 1 1.00 1.11195 1.0 P 1 1.00 0.336434 1.0 P 1 1.00 0.150055 1.0 P 1 1.00 0.0817262 1.0 P 1 1.00 0.044641 1.0 D 1 1.00 30.021 1.0 D 1 1.00 9.71681 1.0 D 1 1.00 6.13239 1.0 D 1 1.00 3.3252 1.0 D 1 1.00 1.99145 1.0 D 1 1.00 0.721653 1.0 D 1 1.00 0.257478 1.0 D 1 1.00 0.12914 1.0 D 1 1.00 0.0514874 1.0 F 1 1.00 15.226 1.0 F 1 1.00 6.74318 1.0 F 1 1.00 3.46466 1.0 F 1 1.00 1.88231 1.0 F 1 1.00 0.617616 1.0 F 1 1.00 0.177537 1.0 F 1 1.00 0.0585559 1.0 G 1 1.00 7.69868 1.0 G 1 1.00 4.19351 1.0 G 1 1.00 0.307837 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mg 0 S 1 1.00 847.92 1.0 S 1 1.00 190.646 1.0 S 1 1.00 62.4785 1.0 S 1 1.00 23.5105 1.0 S 1 1.00 11.3349 1.0 S 1 1.00 5.88574 1.0 S 1 1.00 2.89591 1.0 S 1 1.00 1.22478 1.0 S 1 1.00 0.677426 1.0 S 1 1.00 0.255638 1.0 S 1 1.00 0.115581 1.0 S 1 1.00 0.0665549 1.0 P 1 1.00 217 1.0 P 1 1.00 45.651 1.0 P 1 1.00 28.9324 1.0 P 1 1.00 11.4273 1.0 P 1 1.00 6.8076 1.0 P 1 1.00 2.85786 1.0 P 1 1.00 1.39901 1.0 P 1 1.00 0.44558 1.0 P 1 1.00 0.27134 1.0 P 1 1.00 0.120765 1.0 P 1 1.00 0.0704855 1.0 D 1 1.00 32.1791 1.0 D 1 1.00 10.7925 1.0 D 1 1.00 6.76157 1.0 D 1 1.00 3.64327 1.0 D 1 1.00 1.419 1.0 D 1 1.00 0.745457 1.0 D 1 1.00 0.270482 1.0 D 1 1.00 0.106304 1.0 F 1 1.00 15.2848 1.0 F 1 1.00 8.05694 1.0 F 1 1.00 3.66197 1.0 F 1 1.00 1.54283 1.0 F 1 1.00 0.240775 1.0 F 1 1.00 0.117844 1.0 G 1 1.00 13.0351 1.0 G 1 1.00 7.15191 1.0 G 1 1.00 0.226548 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Al 0 S 1 1.00 514.142 1.0 S 1 1.00 84.7064 1.0 S 1 1.00 38.1251 1.0 S 1 1.00 12.7635 1.0 S 1 1.00 6.98275 1.0 S 1 1.00 4.66906 1.0 S 1 1.00 2.58291 1.0 S 1 1.00 1.29414 1.0 S 1 1.00 0.70775 1.0 S 1 1.00 0.408036 1.0 S 1 1.00 0.195363 1.0 S 1 1.00 0.10948 1.0 P 1 1.00 118.186 1.0 P 1 1.00 53.4555 1.0 P 1 1.00 17.48 1.0 P 1 1.00 8.69473 1.0 P 1 1.00 3.52063 1.0 P 1 1.00 1.905 1.0 P 1 1.00 0.703777 1.0 P 1 1.00 0.417816 1.0 P 1 1.00 0.198282 1.0 P 1 1.00 0.112349 1.0 D 1 1.00 44.5845 1.0 D 1 1.00 14.2529 1.0 D 1 1.00 6.06864 1.0 D 1 1.00 3.14237 1.0 D 1 1.00 1.68081 1.0 D 1 1.00 0.868475 1.0 D 1 1.00 0.53183 1.0 D 1 1.00 0.285361 1.0 D 1 1.00 0.148121 1.0 F 1 1.00 7.3610672305 1.0000000000 F 1 1.00 3.2758038625 1.0000000000 F 1 1.00 1.2976173270 1.0000000000 F 1 1.00 0.52986045044 1.0000000000 F 1 1.00 0.28997998755 1.0000000000 F 1 1.00 0.16935910681 1.0000000000 G 1 1.00 1.7549118072 1.0000000000 G 1 1.00 0.51785875173 1.0000000000 G 1 1.00 0.24524831749 1.0000000000 H 1 1.00 0.50872988782 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Si 0 S 1 1.00 602.823 1.0 S 1 1.00 98.2115 1.0 S 1 1.00 40.3073 1.0 S 1 1.00 17.5636 1.0 S 1 1.00 9.66097 1.0 S 1 1.00 4.60646 1.0 S 1 1.00 2.38665 1.0 S 1 1.00 1.23617 1.0 S 1 1.00 0.640279 1.0 S 1 1.00 0.34884 1.0 S 1 1.00 0.190057 1.0 S 1 1.00 0.0982451 1.0 P 1 1.00 154.869 1.0 P 1 1.00 62.2401 1.0 P 1 1.00 20.6955 1.0 P 1 1.00 11.3206 1.0 P 1 1.00 4.41448 1.0 P 1 1.00 2.56705 1.0 P 1 1.00 1.00406 1.0 P 1 1.00 0.550577 1.0 P 1 1.00 0.279655 1.0 P 1 1.00 0.161823 1.0 D 1 1.00 58.3159 1.0 D 1 1.00 17.5216 1.0 D 1 1.00 5.89371 1.0 D 1 1.00 3.4548 1.0 D 1 1.00 1.84813 1.0 D 1 1.00 0.825157 1.0 D 1 1.00 0.470194 1.0 D 1 1.00 0.265297 1.0 D 1 1.00 0.134632 1.0 F 1 1.00 8.9160731813 1.0000000000 F 1 1.00 3.9621389114 1.0000000000 F 1 1.00 1.8790600476 1.0000000000 F 1 1.00 0.70709129617 1.0000000000 F 1 1.00 0.40315442038 1.0000000000 F 1 1.00 0.21501555354 1.0000000000 G 1 1.00 2.3109706984 1.0000000000 G 1 1.00 0.70626472074 1.0000000000 G 1 1.00 0.35792288122 1.0000000000 H 1 1.00 0.66825252207 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** P 0 S 1 1.00 709.717 1.0 S 1 1.00 119.028 1.0 S 1 1.00 47.8985 1.0 S 1 1.00 20.3003 1.0 S 1 1.00 11.1411 1.0 S 1 1.00 6.2822 1.0 S 1 1.00 3.08083 1.0 S 1 1.00 1.65509 1.0 S 1 1.00 0.818259 1.0 S 1 1.00 0.465623 1.0 S 1 1.00 0.245894 1.0 S 1 1.00 0.112357 1.0 P 1 1.00 212.307 1.0 P 1 1.00 66.729 1.0 P 1 1.00 25.5738 1.0 P 1 1.00 13.5865 1.0 P 1 1.00 5.48752 1.0 P 1 1.00 3.29618 1.0 P 1 1.00 1.20941 1.0 P 1 1.00 0.714618 1.0 P 1 1.00 0.367094 1.0 P 1 1.00 0.192385 1.0 D 1 1.00 73.1696 1.0 D 1 1.00 21.8523 1.0 D 1 1.00 7.61802 1.0 D 1 1.00 4.05461 1.0 D 1 1.00 2.04461 1.0 D 1 1.00 1.03888 1.0 D 1 1.00 0.681465 1.0 D 1 1.00 0.269996 1.0 D 1 1.00 0.160355 1.0 F 1 1.00 10.645240710 1.0000000000 F 1 1.00 4.8706854590 1.0000000000 F 1 1.00 2.2670917997 1.0000000000 F 1 1.00 0.95282944287 1.0000000000 F 1 1.00 0.51941752050 1.0000000000 F 1 1.00 0.27674131065 1.0000000000 G 1 1.00 2.9314734121 1.0000000000 G 1 1.00 0.93612719454 1.0000000000 G 1 1.00 0.47911263123 1.0000000000 H 1 1.00 0.87573835694 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** S 0 S 1 1.00 816.228 1.0 S 1 1.00 138.981 1.0 S 1 1.00 52.45 1.0 S 1 1.00 26.4209 1.0 S 1 1.00 13.7017 1.0 S 1 1.00 6.90973 1.0 S 1 1.00 3.23509 1.0 S 1 1.00 1.71319 1.0 S 1 1.00 1.035 1.0 S 1 1.00 0.609319 1.0 S 1 1.00 0.301607 1.0 S 1 1.00 0.129721 1.0 P 1 1.00 252.772 1.0 P 1 1.00 78.1022 1.0 P 1 1.00 28.5103 1.0 P 1 1.00 15.672 1.0 P 1 1.00 7.33444 1.0 P 1 1.00 3.78143 1.0 P 1 1.00 1.82918 1.0 P 1 1.00 0.884826 1.0 P 1 1.00 0.534862 1.0 P 1 1.00 0.264969 1.0 D 1 1.00 90.3963 1.0 D 1 1.00 27.5466 1.0 D 1 1.00 9.69772 1.0 D 1 1.00 4.94977 1.0 D 1 1.00 2.51535 1.0 D 1 1.00 1.30138 1.0 D 1 1.00 0.768901 1.0 D 1 1.00 0.374111 1.0 D 1 1.00 0.174905 1.0 F 1 1.00 12.276131605 1.0000000000 F 1 1.00 5.0246237407 1.0000000000 F 1 1.00 2.3432991679 1.0000000000 F 1 1.00 1.2647947272 1.0000000000 F 1 1.00 0.73122191804 1.0000000000 F 1 1.00 0.36086017232 1.0000000000 G 1 1.00 3.4634661735 1.0000000000 G 1 1.00 1.1867413008 1.0000000000 G 1 1.00 0.57655948880 1.0000000000 H 1 1.00 1.0179355003 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Cl 0 S 1 1.00 926.611 1.0 S 1 1.00 172.466 1.0 S 1 1.00 58.3118 1.0 S 1 1.00 28.2606 1.0 S 1 1.00 16.19 1.0 S 1 1.00 8.17366 1.0 S 1 1.00 3.90482 1.0 S 1 1.00 2.07883 1.0 S 1 1.00 1.27103 1.0 S 1 1.00 0.800322 1.0 S 1 1.00 0.31789 1.0 S 1 1.00 0.16378 1.0 P 1 1.00 302.062 1.0 P 1 1.00 71.1964 1.0 P 1 1.00 34.17 1.0 P 1 1.00 16.2811 1.0 P 1 1.00 7.75752 1.0 P 1 1.00 4.30525 1.0 P 1 1.00 2.28364 1.0 P 1 1.00 1.21132 1.0 P 1 1.00 0.623906 1.0 P 1 1.00 0.33516 1.0 D 1 1.00 119.809 1.0 D 1 1.00 37.0401 1.0 D 1 1.00 12.4526 1.0 D 1 1.00 7.70041 1.0 D 1 1.00 3.96744 1.0 D 1 1.00 1.67759 1.0 D 1 1.00 0.987833 1.0 D 1 1.00 0.494482 1.0 D 1 1.00 0.220705 1.0 F 1 1.00 15.169300936 1.0000000000 F 1 1.00 5.9643244460 1.0000000000 F 1 1.00 2.7874498788 1.0000000000 F 1 1.00 1.6887788806 1.0000000000 F 1 1.00 0.94776135270 1.0000000000 F 1 1.00 0.43653876396 1.0000000000 G 1 1.00 4.2424168679 1.0000000000 G 1 1.00 1.5009282424 1.0000000000 G 1 1.00 0.72255390768 1.0000000000 H 1 1.00 1.2422554159 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ar 0 S 1 1.00 1018.62 1.0 S 1 1.00 237.325 1.0 S 1 1.00 62.049 1.0 S 1 1.00 31.2647 1.0 S 1 1.00 18.1525 1.0 S 1 1.00 9.99734 1.0 S 1 1.00 4.63125 1.0 S 1 1.00 2.5709 1.0 S 1 1.00 1.32597 1.0 S 1 1.00 0.904148 1.0 S 1 1.00 0.351171 1.0 S 1 1.00 0.231474 1.0 P 1 1.00 315.312 1.0 P 1 1.00 113.173 1.0 P 1 1.00 31.4211 1.0 P 1 1.00 23.6205 1.0 P 1 1.00 10.3136 1.0 P 1 1.00 4.97524 1.0 P 1 1.00 2.04948 1.0 P 1 1.00 1.37681 1.0 P 1 1.00 0.792861 1.0 P 1 1.00 0.398197 1.0 D 1 1.00 126.424 1.0 D 1 1.00 40.6022 1.0 D 1 1.00 15.0466 1.0 D 1 1.00 7.97242 1.0 D 1 1.00 3.99495 1.0 D 1 1.00 1.70953 1.0 D 1 1.00 1.268 1.0 D 1 1.00 0.565544 1.0 D 1 1.00 0.257863 1.0 F 1 1.00 18.300657914 1.0000000000 F 1 1.00 7.9615730273 1.0000000000 F 1 1.00 3.5545083768 1.0000000000 F 1 1.00 1.9293748974 1.0000000000 F 1 1.00 1.1202405566 1.0000000000 F 1 1.00 0.54978931186 1.0000000000 G 1 1.00 5.1967675263 1.0000000000 G 1 1.00 1.8512921158 1.0000000000 G 1 1.00 0.91144690895 1.0000000000 H 1 1.00 1.5143551014 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** K 0 S 1 1.00 1035.39 1.0 S 1 1.00 149.854 1.0 S 1 1.00 65.3983 1.0 S 1 1.00 25.6226 1.0 S 1 1.00 11.3922 1.0 S 1 1.00 5.69071 1.0 S 1 1.00 3.75874 1.0 S 1 1.00 1.89386 1.0 S 1 1.00 1.15974 1.0 S 1 1.00 0.575285 1.0 S 1 1.00 0.284704 1.0 S 1 1.00 0.113506 1.0 S 1 1.00 0.0541114 1.0 S 1 1.00 0.0329714 1.0 P 1 1.00 86.8855 1.0 P 1 1.00 47.2253 1.0 P 1 1.00 22.2377 1.0 P 1 1.00 6.07263 1.0 P 1 1.00 4.01308 1.0 P 1 1.00 2.86042 1.0 P 1 1.00 1.95009 1.0 P 1 1.00 0.887479 1.0 P 1 1.00 0.496756 1.0 P 1 1.00 0.18612 1.0 P 1 1.00 0.0908541 1.0 P 1 1.00 0.0502419 1.0 P 1 1.00 0.0343246 1.0 D 1 1.00 51.6943 1.0 D 1 1.00 14.8102 1.0 D 1 1.00 6.62422 1.0 D 1 1.00 2.1724 1.0 D 1 1.00 1.09654 1.0 D 1 1.00 0.650373 1.0 D 1 1.00 0.332332 1.0 D 1 1.00 0.166357 1.0 D 1 1.00 0.0802548 1.0 F 1 1.00 22.3948 1.0 F 1 1.00 7.03942 1.0 F 1 1.00 2.80789 1.0 F 1 1.00 1.72571 1.0 F 1 1.00 0.935975 1.0 F 1 1.00 0.439724 1.0 F 1 1.00 0.161507 1.0 F 1 1.00 0.118465 1.0 G 1 1.00 11.1752 1.0 G 1 1.00 3.16431 1.0 G 1 1.00 1.3341 1.0 G 1 1.00 0.497061 1.0 G 1 1.00 0.161273 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ca 0 S 1 1.00 1090.37 1.0 S 1 1.00 160.219 1.0 S 1 1.00 71.7131 1.0 S 1 1.00 28.9869 1.0 S 1 1.00 13.5467 1.0 S 1 1.00 7.50422 1.0 S 1 1.00 5.31035 1.0 S 1 1.00 2.72359 1.0 S 1 1.00 1.43775 1.0 S 1 1.00 0.694726 1.0 S 1 1.00 0.392688 1.0 S 1 1.00 0.161123 1.0 S 1 1.00 0.0833472 1.0 S 1 1.00 0.0456122 1.0 P 1 1.00 87.5165 1.0 P 1 1.00 46.7953 1.0 P 1 1.00 21.8407 1.0 P 1 1.00 8.602 1.0 P 1 1.00 4.82916 1.0 P 1 1.00 2.70901 1.0 P 1 1.00 1.62469 1.0 P 1 1.00 0.755232 1.0 P 1 1.00 0.414473 1.0 P 1 1.00 0.227464 1.0 P 1 1.00 0.135045 1.0 P 1 1.00 0.0778214 1.0 P 1 1.00 0.050202 1.0 D 1 1.00 52.3625 1.0 D 1 1.00 14.9279 1.0 D 1 1.00 7.23594 1.0 D 1 1.00 2.60292 1.0 D 1 1.00 1.18924 1.0 D 1 1.00 0.702372 1.0 D 1 1.00 0.39108 1.0 D 1 1.00 0.200618 1.0 D 1 1.00 0.0772436 1.0 F 1 1.00 22.9327 1.0 F 1 1.00 7.39904 1.0 F 1 1.00 3.37931 1.0 F 1 1.00 1.66633 1.0 F 1 1.00 0.95748 1.0 F 1 1.00 0.488917 1.0 F 1 1.00 0.183017 1.0 F 1 1.00 0.100856 1.0 G 1 1.00 11.8057 1.0 G 1 1.00 3.63896 1.0 G 1 1.00 1.46611 1.0 G 1 1.00 0.567267 1.0 G 1 1.00 0.263661 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ga 0 S 1 1.00 3031.09 1.0 S 1 1.00 110.510 1.0 S 1 1.00 66.2182 1.0 S 1 1.00 36.9849 1.0 S 1 1.00 25.0720 1.0 S 1 1.00 12.4359 1.0 S 1 1.00 8.07429 1.0 S 1 1.00 4.50939 1.0 S 1 1.00 2.06172 1.0 S 1 1.00 1.11531 1.0 S 1 1.00 0.473319 1.0 S 1 1.00 0.205945 1.0 S 1 1.00 0.123757 1.0 P 1 1.00 408.894 1.0 P 1 1.00 174.895 1.0 P 1 1.00 74.2759 1.0 P 1 1.00 24.9481 1.0 P 1 1.00 15.8813 1.0 P 1 1.00 7.97727 1.0 P 1 1.00 4.30281 1.0 P 1 1.00 2.46857 1.0 P 1 1.00 0.979258 1.0 P 1 1.00 0.521755 1.0 P 1 1.00 0.228523 1.0 P 1 1.00 0.11695 1.0 D 1 1.00 313.380 1.0 D 1 1.00 78.7793 1.0 D 1 1.00 35.5003 1.0 D 1 1.00 16.7551 1.0 D 1 1.00 9.24276 1.0 D 1 1.00 3.89728 1.0 D 1 1.00 2.58461 1.0 D 1 1.00 0.917919 1.0 D 1 1.00 0.449028 1.0 D 1 1.00 0.228078 1.0 D 1 1.00 0.130518 1.0 F 1 1.00 53.9623 1.0 F 1 1.00 18.8113 1.0 F 1 1.00 9.48241 1.0 F 1 1.00 4.54418 1.0 F 1 1.00 2.76642 1.0 F 1 1.00 1.17994 1.0 F 1 1.00 0.61306 1.0 F 1 1.00 0.296803 1.0 F 1 1.00 0.143436 1.0 G 1 1.00 32.0272 1.0 G 1 1.00 11.2725 1.0 G 1 1.00 4.60860 1.0 G 1 1.00 2.05661 1.0 G 1 1.00 1.05267 1.0 G 1 1.00 0.548146 1.0 G 1 1.00 0.29541 1.0 H 1 1.00 17.9287 1.0 H 1 1.00 9.97533 1.0 H 1 1.00 4.18150 1.0 H 1 1.00 1.36135 1.0 H 1 1.00 0.531683 1.0 I 1 1.00 1.17255 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ge 0 S 1 1.00 3251.49 1.0 S 1 1.00 113.021 1.0 S 1 1.00 66.4176 1.0 S 1 1.00 38.6032 1.0 S 1 1.00 23.2824 1.0 S 1 1.00 14.1614 1.0 S 1 1.00 8.24330 1.0 S 1 1.00 3.99605 1.0 S 1 1.00 1.90818 1.0 S 1 1.00 1.11235 1.0 S 1 1.00 0.575463 1.0 S 1 1.00 0.205090 1.0 S 1 1.00 0.119621 1.0 P 1 1.00 436.684 1.0 P 1 1.00 189.734 1.0 P 1 1.00 82.6565 1.0 P 1 1.00 27.1333 1.0 P 1 1.00 17.9330 1.0 P 1 1.00 8.88941 1.0 P 1 1.00 4.70438 1.0 P 1 1.00 2.82573 1.0 P 1 1.00 1.07622 1.0 P 1 1.00 0.631380 1.0 P 1 1.00 0.303697 1.0 P 1 1.00 0.148989 1.0 D 1 1.00 327.225 1.0 D 1 1.00 83.4485 1.0 D 1 1.00 40.8291 1.0 D 1 1.00 18.2571 1.0 D 1 1.00 10.5883 1.0 D 1 1.00 4.53658 1.0 D 1 1.00 3.06258 1.0 D 1 1.00 1.13043 1.0 D 1 1.00 0.584572 1.0 D 1 1.00 0.288921 1.0 D 1 1.00 0.145152 1.0 F 1 1.00 58.2615 1.0 F 1 1.00 20.5308 1.0 F 1 1.00 10.6193 1.0 F 1 1.00 5.29451 1.0 F 1 1.00 3.21560 1.0 F 1 1.00 1.45650 1.0 F 1 1.00 0.731766 1.0 F 1 1.00 0.362384 1.0 F 1 1.00 0.167131 1.0 G 1 1.00 35.7776 1.0 G 1 1.00 12.7863 1.0 G 1 1.00 5.33133 1.0 G 1 1.00 2.47738 1.0 G 1 1.00 1.27392 1.0 G 1 1.00 0.709564 1.0 G 1 1.00 0.343897 1.0 H 1 1.00 20.6637 1.0 H 1 1.00 11.5912 1.0 H 1 1.00 4.88897 1.0 H 1 1.00 1.62852 1.0 H 1 1.00 0.614359 1.0 I 1 1.00 1.42591 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** As 0 S 1 1.00 3707.87 1.0 S 1 1.00 102.486 1.0 S 1 1.00 53.4045 1.0 S 1 1.00 35.0952 1.0 S 1 1.00 22.0796 1.0 S 1 1.00 13.9735 1.0 S 1 1.00 8.93315 1.0 S 1 1.00 4.27302 1.0 S 1 1.00 1.56716 1.0 S 1 1.00 0.906447 1.0 S 1 1.00 0.580164 1.0 S 1 1.00 0.237873 1.0 S 1 1.00 0.134702 1.0 P 1 1.00 342.534 1.0 P 1 1.00 189.211 1.0 P 1 1.00 82.9436 1.0 P 1 1.00 29.7039 1.0 P 1 1.00 20.0576 1.0 P 1 1.00 9.84841 1.0 P 1 1.00 4.54578 1.0 P 1 1.00 3.03547 1.0 P 1 1.00 1.08060 1.0 P 1 1.00 0.664508 1.0 P 1 1.00 0.344535 1.0 P 1 1.00 0.203738 1.0 D 1 1.00 332.745 1.0 D 1 1.00 97.2963 1.0 D 1 1.00 47.0970 1.0 D 1 1.00 21.1596 1.0 D 1 1.00 11.9582 1.0 D 1 1.00 4.89810 1.0 D 1 1.00 3.34033 1.0 D 1 1.00 1.24471 1.0 D 1 1.00 0.677795 1.0 D 1 1.00 0.332435 1.0 D 1 1.00 0.159065 1.0 F 1 1.00 84.7356 1.0 F 1 1.00 26.8835 1.0 F 1 1.00 13.0072 1.0 F 1 1.00 5.34054 1.0 F 1 1.00 3.37317 1.0 F 1 1.00 1.68593 1.0 F 1 1.00 0.852745 1.0 F 1 1.00 0.477660 1.0 F 1 1.00 0.258728 1.0 G 1 1.00 39.8853 1.0 G 1 1.00 14.3973 1.0 G 1 1.00 6.14142 1.0 G 1 1.00 2.88233 1.0 G 1 1.00 1.52500 1.0 G 1 1.00 0.800734 1.0 G 1 1.00 0.418598 1.0 H 1 1.00 23.8773 1.0 H 1 1.00 13.3657 1.0 H 1 1.00 5.75777 1.0 H 1 1.00 1.98511 1.0 H 1 1.00 0.765822 1.0 I 1 1.00 1.72989 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Se 0 S 1 1.00 3878.49 1.0 S 1 1.00 104.612 1.0 S 1 1.00 59.2907 1.0 S 1 1.00 35.9446 1.0 S 1 1.00 22.0666 1.0 S 1 1.00 14.8020 1.0 S 1 1.00 10.8943 1.0 S 1 1.00 4.54254 1.0 S 1 1.00 1.76210 1.0 S 1 1.00 1.02701 1.0 S 1 1.00 0.696493 1.0 S 1 1.00 0.276625 1.0 S 1 1.00 0.143368 1.0 P 1 1.00 344.352 1.0 P 1 1.00 196.663 1.0 P 1 1.00 84.1723 1.0 P 1 1.00 31.1910 1.0 P 1 1.00 23.1393 1.0 P 1 1.00 10.9591 1.0 P 1 1.00 4.78015 1.0 P 1 1.00 3.54972 1.0 P 1 1.00 1.19309 1.0 P 1 1.00 0.756844 1.0 P 1 1.00 0.436662 1.0 P 1 1.00 0.239599 1.0 D 1 1.00 365.020 1.0 D 1 1.00 109.627 1.0 D 1 1.00 52.0301 1.0 D 1 1.00 23.5684 1.0 D 1 1.00 12.9677 1.0 D 1 1.00 5.58023 1.0 D 1 1.00 3.67248 1.0 D 1 1.00 1.38897 1.0 D 1 1.00 0.802996 1.0 D 1 1.00 0.375808 1.0 D 1 1.00 0.172403 1.0 F 1 1.00 93.5721 1.0 F 1 1.00 28.5913 1.0 F 1 1.00 14.5931 1.0 F 1 1.00 6.23562 1.0 F 1 1.00 3.85349 1.0 F 1 1.00 1.85790 1.0 F 1 1.00 0.972011 1.0 F 1 1.00 0.606159 1.0 F 1 1.00 0.334649 1.0 G 1 1.00 43.7364 1.0 G 1 1.00 15.9178 1.0 G 1 1.00 6.88208 1.0 G 1 1.00 3.29160 1.0 G 1 1.00 1.68431 1.0 G 1 1.00 0.919601 1.0 G 1 1.00 0.45553 1.0 H 1 1.00 26.5267 1.0 H 1 1.00 14.9380 1.0 H 1 1.00 6.45891 1.0 H 1 1.00 2.22531 1.0 H 1 1.00 0.821027 1.0 I 1 1.00 1.89765 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Br 0 S 1 1.00 4153.29 1.0 S 1 1.00 103.926 1.0 S 1 1.00 66.7193 1.0 S 1 1.00 38.1468 1.0 S 1 1.00 23.5515 1.0 S 1 1.00 16.0674 1.0 S 1 1.00 11.4380 1.0 S 1 1.00 5.32599 1.0 S 1 1.00 1.96972 1.0 S 1 1.00 1.18185 1.0 S 1 1.00 0.750938 1.0 S 1 1.00 0.298654 1.0 S 1 1.00 0.163806 1.0 P 1 1.00 365.137 1.0 P 1 1.00 236.653 1.0 P 1 1.00 83.1362 1.0 P 1 1.00 35.1962 1.0 P 1 1.00 24.9711 1.0 P 1 1.00 12.0949 1.0 P 1 1.00 5.64370 1.0 P 1 1.00 3.70403 1.0 P 1 1.00 1.35339 1.0 P 1 1.00 0.860271 1.0 P 1 1.00 0.525021 1.0 P 1 1.00 0.283414 1.0 D 1 1.00 446.812 1.0 D 1 1.00 131.103 1.0 D 1 1.00 58.6286 1.0 D 1 1.00 26.1986 1.0 D 1 1.00 14.3107 1.0 D 1 1.00 6.30060 1.0 D 1 1.00 4.04090 1.0 D 1 1.00 1.47093 1.0 D 1 1.00 0.935221 1.0 D 1 1.00 0.432255 1.0 D 1 1.00 0.193392 1.0 F 1 1.00 102.094 1.0 F 1 1.00 31.3911 1.0 F 1 1.00 16.2629 1.0 F 1 1.00 6.9523 1.0 F 1 1.00 4.35305 1.0 F 1 1.00 2.11425 1.0 F 1 1.00 1.14907 1.0 F 1 1.00 0.701239 1.0 F 1 1.00 0.398111 1.0 G 1 1.00 48.1243 1.0 G 1 1.00 17.7134 1.0 G 1 1.00 7.79095 1.0 G 1 1.00 3.81728 1.0 G 1 1.00 1.94794 1.0 G 1 1.00 1.06856 1.0 G 1 1.00 0.544696 1.0 H 1 1.00 29.1355 1.0 H 1 1.00 16.4891 1.0 H 1 1.00 7.32786 1.0 H 1 1.00 2.59193 1.0 H 1 1.00 0.942194 1.0 I 1 1.00 2.20212 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Kr 0 S 1 1.00 4407.16 1.0 S 1 1.00 104.577 1.0 S 1 1.00 72.1606 1.0 S 1 1.00 43.6265 1.0 S 1 1.00 24.1521 1.0 S 1 1.00 17.8119 1.0 S 1 1.00 12.4719 1.0 S 1 1.00 5.87634 1.0 S 1 1.00 2.26077 1.0 S 1 1.00 1.29467 1.0 S 1 1.00 0.900182 1.0 S 1 1.00 0.326648 1.0 S 1 1.00 0.200180 1.0 P 1 1.00 373.164 1.0 P 1 1.00 274.108 1.0 P 1 1.00 83.4506 1.0 P 1 1.00 37.1415 1.0 P 1 1.00 28.1400 1.0 P 1 1.00 13.1447 1.0 P 1 1.00 6.14658 1.0 P 1 1.00 4.11459 1.0 P 1 1.00 1.45804 1.0 P 1 1.00 1.07968 1.0 P 1 1.00 0.587952 1.0 P 1 1.00 0.334413 1.0 D 1 1.00 452.305 1.0 D 1 1.00 146.062 1.0 D 1 1.00 60.7955 1.0 D 1 1.00 29.3716 1.0 D 1 1.00 15.4115 1.0 D 1 1.00 6.99294 1.0 D 1 1.00 4.39288 1.0 D 1 1.00 1.60417 1.0 D 1 1.00 1.08034 1.0 D 1 1.00 0.510072 1.0 D 1 1.00 0.222055 1.0 F 1 1.00 111.978 1.0 F 1 1.00 35.8524 1.0 F 1 1.00 18.0759 1.0 F 1 1.00 7.77942 1.0 F 1 1.00 4.92106 1.0 F 1 1.00 2.56584 1.0 F 1 1.00 1.39644 1.0 F 1 1.00 0.873368 1.0 F 1 1.00 0.471172 1.0 G 1 1.00 52.818 1.0 G 1 1.00 19.6296 1.0 G 1 1.00 8.77607 1.0 G 1 1.00 4.38177 1.0 G 1 1.00 2.1759 1.0 G 1 1.00 1.20798 1.0 G 1 1.00 0.65486 1.0 H 1 1.00 32.9291 1.0 H 1 1.00 18.6989 1.0 H 1 1.00 8.31945 1.0 H 1 1.00 3.01904 1.0 H 1 1.00 1.08175 1.0 I 1 1.00 2.58368 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Rb 0 S 1 1.00 2.40932 1.0 S 1 1.00 2.18743 1.0 S 1 1.00 1.86649 1.0 S 1 1.00 0.92305 1.0 S 1 1.00 0.376418 1.0 S 1 1.00 0.204963 1.0 S 1 1.00 0.122751 1.0 S 1 1.00 0.0553003 1.0 S 1 1.00 0.0286974 1.0 S 1 1.00 0.0148826 1.0 P 1 1.00 4.28418 1.0 P 1 1.00 3.02451 1.0 P 1 1.00 1.97465 1.0 P 1 1.00 0.829684 1.0 P 1 1.00 0.586657 1.0 P 1 1.00 0.257967 1.0 P 1 1.00 0.137576 1.0 P 1 1.00 0.0546556 1.0 P 1 1.00 0.0224311 1.0 D 1 1.00 2.30574 1.0 D 1 1.00 1.84998 1.0 D 1 1.00 1.17007 1.0 D 1 1.00 0.641548 1.0 D 1 1.00 0.353852 1.0 D 1 1.00 0.192177 1.0 D 1 1.00 0.106176 1.0 D 1 1.00 0.0549845 1.0 F 1 1.00 3.47467 1.0 F 1 1.00 1.66273 1.0 F 1 1.00 0.929376 1.0 F 1 1.00 0.56182 1.0 F 1 1.00 0.308669 1.0 F 1 1.00 0.148576 1.0 F 1 1.00 0.0769885 1.0 G 1 1.00 3.2662 1.0 G 1 1.00 1.80824 1.0 G 1 1.00 0.872552 1.0 G 1 1.00 0.48834 1.0 G 1 1.00 0.220779 1.0 G 1 1.00 0.114433 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Sr 0 S 1 1.00 2.85124 1.0 S 1 1.00 2.42758 1.0 S 1 1.00 1.84544 1.0 S 1 1.00 0.820354 1.0 S 1 1.00 0.338003 1.0 S 1 1.00 0.200634 1.0 S 1 1.00 0.127926 1.0 S 1 1.00 0.0585827 1.0 S 1 1.00 0.0296874 1.0 S 1 1.00 0.0149103 1.0 P 1 1.00 4.89213 1.0 P 1 1.00 2.98154 1.0 P 1 1.00 1.76665 1.0 P 1 1.00 0.972511 1.0 P 1 1.00 0.496295 1.0 P 1 1.00 0.213441 1.0 P 1 1.00 0.105178 1.0 P 1 1.00 0.0503203 1.0 P 1 1.00 0.0204494 1.0 D 1 1.00 2.58969 1.0 D 1 1.00 1.83049 1.0 D 1 1.00 1.03731 1.0 D 1 1.00 0.658356 1.0 D 1 1.00 0.368319 1.0 D 1 1.00 0.140965 1.0 D 1 1.00 0.0936499 1.0 D 1 1.00 0.0544221 1.0 F 1 1.00 3.61513 1.0 F 1 1.00 1.90769 1.0 F 1 1.00 1.11691 1.0 F 1 1.00 0.608089 1.0 F 1 1.00 0.318842 1.0 F 1 1.00 0.152695 1.0 F 1 1.00 0.0757878 1.0 G 1 1.00 9 1.0 G 1 1.00 4.98908 1.0 G 1 1.00 2.01263 1.0 G 1 1.00 0.976147 1.0 G 1 1.00 0.367701 1.0 G 1 1.00 0.134089 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** In 0 S 1 1.00 9.8683 1.0 S 1 1.00 8.31727 1.0 S 1 1.00 6.58479 1.0 S 1 1.00 4.26997 1.0 S 1 1.00 1.62012 1.0 S 1 1.00 0.90776 1.0 S 1 1.00 0.642593 1.0 S 1 1.00 0.206092 1.0 S 1 1.00 0.280273 1.0 S 1 1.00 0.0943491 1.0 P 1 1.00 9.79506 1.0 P 1 1.00 7.02716 1.0 P 1 1.00 4.58959 1.0 P 1 1.00 3.36451 1.0 P 1 1.00 2.03394 1.0 P 1 1.00 1.30382 1.0 P 1 1.00 0.547395 1.0 P 1 1.00 0.255588 1.0 P 1 1.00 0.168191 1.0 P 1 1.00 0.103123 1.0 D 1 1.00 9.95334 1.0 D 1 1.00 7.86572 1.0 D 1 1.00 5.49689 1.0 D 1 1.00 2.27597 1.0 D 1 1.00 1.41821 1.0 D 1 1.00 0.7906 1.0 D 1 1.00 0.444755 1.0 D 1 1.00 0.254555 1.0 D 1 1.00 0.132564 1.0 F 1 1.00 7.73445 1.0 F 1 1.00 6.45423 1.0 F 1 1.00 3.42846 1.0 F 1 1.00 1.8916 1.0 F 1 1.00 1.02569 1.0 F 1 1.00 0.521637 1.0 F 1 1.00 0.25299 1.0 F 1 1.00 0.132519 1.0 G 1 1.00 9.96977 1.0 G 1 1.00 6.08683 1.0 G 1 1.00 2.76656 1.0 G 1 1.00 1.09267 1.0 G 1 1.00 0.49341 1.0 G 1 1.00 0.242726 1.0 H 1 1.00 6.54768 1.0 H 1 1.00 3.81076 1.0 H 1 1.00 2.1941 1.0 H 1 1.00 0.958108 1.0 H 1 1.00 0.43957 1.0 I 1 1.00 1.89468 1.0 I 1 1.00 0.781933 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Sn 0 S 1 1.00 10.1362 1.0 S 1 1.00 8.20232 1.0 S 1 1.00 6.29536 1.0 S 1 1.00 4.15765 1.0 S 1 1.00 1.71005 1.0 S 1 1.00 0.929802 1.0 S 1 1.00 0.639989 1.0 S 1 1.00 0.251578 1.0 S 1 1.00 0.309403 1.0 S 1 1.00 0.130054 1.0 P 1 1.00 10.6187 1.0 P 1 1.00 7.92777 1.0 P 1 1.00 5.39252 1.0 P 1 1.00 3.26418 1.0 P 1 1.00 2.37207 1.0 P 1 1.00 1.13988 1.0 P 1 1.00 0.644926 1.0 P 1 1.00 0.335947 1.0 P 1 1.00 0.225912 1.0 P 1 1.00 0.125362 1.0 D 1 1.00 10.2723 1.0 D 1 1.00 8.12477 1.0 D 1 1.00 5.90823 1.0 D 1 1.00 2.66145 1.0 D 1 1.00 1.62443 1.0 D 1 1.00 0.922834 1.0 D 1 1.00 0.532072 1.0 D 1 1.00 0.306583 1.0 D 1 1.00 0.160132 1.0 F 1 1.00 8.52562 1.0 F 1 1.00 7.193 1.0 F 1 1.00 3.95608 1.0 F 1 1.00 2.1975 1.0 F 1 1.00 1.22505 1.0 F 1 1.00 0.579022 1.0 F 1 1.00 0.321064 1.0 F 1 1.00 0.150182 1.0 G 1 1.00 11.0224 1.0 G 1 1.00 6.8382 1.0 G 1 1.00 3.0978 1.0 G 1 1.00 1.31943 1.0 G 1 1.00 0.573506 1.0 G 1 1.00 0.291896 1.0 H 1 1.00 7.36598 1.0 H 1 1.00 4.20506 1.0 H 1 1.00 2.49949 1.0 H 1 1.00 1.10026 1.0 H 1 1.00 0.486327 1.0 I 1 1.00 2.17972 1.0 I 1 1.00 0.900978 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Sb 0 S 1 1.00 11.361 1.0 S 1 1.00 9.47307 1.0 S 1 1.00 7.45115 1.0 S 1 1.00 4.83187 1.0 S 1 1.00 1.68149 1.0 S 1 1.00 0.931953 1.0 S 1 1.00 0.640398 1.0 S 1 1.00 0.195319 1.0 S 1 1.00 0.307799 1.0 S 1 1.00 0.0965437 1.0 P 1 1.00 12.6188 1.0 P 1 1.00 8.18653 1.0 P 1 1.00 6.29733 1.0 P 1 1.00 3.71875 1.0 P 1 1.00 2.46883 1.0 P 1 1.00 1.63752 1.0 P 1 1.00 0.680662 1.0 P 1 1.00 0.447125 1.0 P 1 1.00 0.253476 1.0 P 1 1.00 0.142159 1.0 D 1 1.00 11.6965 1.0 D 1 1.00 9.26877 1.0 D 1 1.00 6.61421 1.0 D 1 1.00 2.68746 1.0 D 1 1.00 1.57867 1.0 D 1 1.00 0.69895 1.0 D 1 1.00 0.419793 1.0 D 1 1.00 0.242327 1.0 D 1 1.00 0.11925 1.0 F 1 1.00 9.66116 1.0 F 1 1.00 8.15421 1.0 F 1 1.00 4.41782 1.0 F 1 1.00 2.42982 1.0 F 1 1.00 1.42461 1.0 F 1 1.00 0.672685 1.0 F 1 1.00 0.392758 1.0 F 1 1.00 0.19846 1.0 G 1 1.00 10.3339 1.0 G 1 1.00 8.35358 1.0 G 1 1.00 3.47468 1.0 G 1 1.00 1.57161 1.0 G 1 1.00 0.663646 1.0 G 1 1.00 0.339894 1.0 H 1 1.00 8.41021 1.0 H 1 1.00 4.98119 1.0 H 1 1.00 2.90916 1.0 H 1 1.00 1.28567 1.0 H 1 1.00 0.564299 1.0 I 1 1.00 2.49625 1.0 I 1 1.00 1.04552 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Te 0 S 1 1.00 13.2219 1.0 S 1 1.00 10.7668 1.0 S 1 1.00 8.2875 1.0 S 1 1.00 5.43404 1.0 S 1 1.00 2.18448 1.0 S 1 1.00 1.2683 1.0 S 1 1.00 0.870697 1.0 S 1 1.00 0.23166 1.0 S 1 1.00 0.390604 1.0 S 1 1.00 0.107212 1.0 P 1 1.00 12.4377 1.0 P 1 1.00 8.70781 1.0 P 1 1.00 6.43137 1.0 P 1 1.00 4.40524 1.0 P 1 1.00 2.70797 1.0 P 1 1.00 1.76988 1.0 P 1 1.00 0.769929 1.0 P 1 1.00 0.505361 1.0 P 1 1.00 0.283056 1.0 P 1 1.00 0.161694 1.0 D 1 1.00 12.6417 1.0 D 1 1.00 9.72951 1.0 D 1 1.00 7.01411 1.0 D 1 1.00 2.87307 1.0 D 1 1.00 1.68317 1.0 D 1 1.00 0.797188 1.0 D 1 1.00 0.505546 1.0 D 1 1.00 0.279261 1.0 D 1 1.00 0.137909 1.0 F 1 1.00 10.4792 1.0 F 1 1.00 8.87856 1.0 F 1 1.00 5.00443 1.0 F 1 1.00 2.76087 1.0 F 1 1.00 1.61266 1.0 F 1 1.00 0.704485 1.0 F 1 1.00 0.415511 1.0 F 1 1.00 0.211357 1.0 G 1 1.00 11.3757 1.0 G 1 1.00 8.5796 1.0 G 1 1.00 3.71411 1.0 G 1 1.00 1.74 1.0 G 1 1.00 0.72675 1.0 G 1 1.00 0.361325 1.0 H 1 1.00 9.0838 1.0 H 1 1.00 5.51815 1.0 H 1 1.00 3.27263 1.0 H 1 1.00 1.43741 1.0 H 1 1.00 0.60616 1.0 I 1 1.00 2.86018 1.0 I 1 1.00 1.12366 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** I 0 S 1 1.00 13.5384 1.0 S 1 1.00 11.1473 1.0 S 1 1.00 8.67934 1.0 S 1 1.00 5.72747 1.0 S 1 1.00 2.27593 1.0 S 1 1.00 1.34882 1.0 S 1 1.00 0.938415 1.0 S 1 1.00 0.263361 1.0 S 1 1.00 0.434916 1.0 S 1 1.00 0.120969 1.0 P 1 1.00 13.8784 1.0 P 1 1.00 9.30945 1.0 P 1 1.00 7.953 1.0 P 1 1.00 4.62742 1.0 P 1 1.00 2.63581 1.0 P 1 1.00 1.71033 1.0 P 1 1.00 0.770741 1.0 P 1 1.00 0.52666 1.0 P 1 1.00 0.307385 1.0 P 1 1.00 0.182453 1.0 D 1 1.00 13.165 1.0 D 1 1.00 10.3952 1.0 D 1 1.00 7.74401 1.0 D 1 1.00 3.14516 1.0 D 1 1.00 1.86353 1.0 D 1 1.00 0.962599 1.0 D 1 1.00 0.576001 1.0 D 1 1.00 0.314296 1.0 D 1 1.00 0.152534 1.0 F 1 1.00 10.9343 1.0 F 1 1.00 9.31703 1.0 F 1 1.00 5.0844 1.0 F 1 1.00 2.86526 1.0 F 1 1.00 1.69526 1.0 F 1 1.00 0.844051 1.0 F 1 1.00 0.504388 1.0 F 1 1.00 0.255181 1.0 G 1 1.00 11.4327 1.0 G 1 1.00 9.76188 1.0 G 1 1.00 4.11428 1.0 G 1 1.00 2.0696 1.0 G 1 1.00 0.828747 1.0 G 1 1.00 0.421792 1.0 H 1 1.00 9.6434 1.0 H 1 1.00 5.34137 1.0 H 1 1.00 3.32299 1.0 H 1 1.00 1.55381 1.0 H 1 1.00 0.679743 1.0 I 1 1.00 2.87887 1.0 I 1 1.00 1.21688 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Xe 0 S 1 1.00 14.8669 1.0 S 1 1.00 12.5954 1.0 S 1 1.00 8.90461 1.0 S 1 1.00 5.13808 1.0 S 1 1.00 2.64639 1.0 S 1 1.00 1.33806 1.0 S 1 1.00 0.954681 1.0 S 1 1.00 0.297376 1.0 S 1 1.00 0.475819 1.0 S 1 1.00 0.136622 1.0 P 1 1.00 15.2418 1.0 P 1 1.00 10.6915 1.0 P 1 1.00 8.76451 1.0 P 1 1.00 5.62672 1.0 P 1 1.00 3.61603 1.0 P 1 1.00 1.86836 1.0 P 1 1.00 0.862638 1.0 P 1 1.00 0.630118 1.0 P 1 1.00 0.378645 1.0 P 1 1.00 0.222071 1.0 D 1 1.00 13.8679 1.0 D 1 1.00 11.9096 1.0 D 1 1.00 8.05734 1.0 D 1 1.00 3.96681 1.0 D 1 1.00 2.06636 1.0 D 1 1.00 1.04541 1.0 D 1 1.00 0.656188 1.0 D 1 1.00 0.3659 1.0 D 1 1.00 0.171765 1.0 F 1 1.00 12.6074 1.0 F 1 1.00 9.04608 1.0 F 1 1.00 5.72342 1.0 F 1 1.00 3.14066 1.0 F 1 1.00 1.88857 1.0 F 1 1.00 0.956736 1.0 F 1 1.00 0.588581 1.0 F 1 1.00 0.307072 1.0 G 1 1.00 12.5779 1.0 G 1 1.00 10.9055 1.0 G 1 1.00 4.55179 1.0 G 1 1.00 2.36655 1.0 G 1 1.00 0.940839 1.0 G 1 1.00 0.495632 1.0 H 1 1.00 10.649 1.0 H 1 1.00 5.80873 1.0 H 1 1.00 3.63067 1.0 H 1 1.00 1.75795 1.0 H 1 1.00 0.762893 1.0 I 1 1.00 3.12303 1.0 I 1 1.00 1.36558 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Cs 0 S 1 1.00 3.65344 1.0 S 1 1.00 2.08946 1.0 S 1 1.00 1.75195 1.0 S 1 1.00 0.908567 1.0 S 1 1.00 0.393494 1.0 S 1 1.00 0.212999 1.0 S 1 1.00 0.125327 1.0 S 1 1.00 0.0570346 1.0 S 1 1.00 0.0297405 1.0 S 1 1.00 0.0152169 1.0 P 1 1.00 4.44992 1.0 P 1 1.00 3.25756 1.0 P 1 1.00 2.23025 1.0 P 1 1.00 0.809887 1.0 P 1 1.00 0.52545 1.0 P 1 1.00 0.245641 1.0 P 1 1.00 0.125099 1.0 P 1 1.00 0.0507431 1.0 P 1 1.00 0.0241061 1.0 D 1 1.00 2.4815 1.0 D 1 1.00 1.97025 1.0 D 1 1.00 1.12235 1.0 D 1 1.00 0.475473 1.0 D 1 1.00 0.332575 1.0 D 1 1.00 0.207167 1.0 D 1 1.00 0.116025 1.0 D 1 1.00 0.0546601 1.0 F 1 1.00 2.84004 1.0 F 1 1.00 1.63211 1.0 F 1 1.00 1.28917 1.0 F 1 1.00 0.638551 1.0 F 1 1.00 0.316225 1.0 F 1 1.00 0.149397 1.0 F 1 1.00 0.0833113 1.0 G 1 1.00 2.18802 1.0 G 1 1.00 1.30041 1.0 G 1 1.00 0.606915 1.0 G 1 1.00 0.370634 1.0 G 1 1.00 0.163061 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Ba 0 S 1 1.00 4.65993 1.0 S 1 1.00 2.40623 1.0 S 1 1.00 1.7237 1.0 S 1 1.00 1.23649 1.0 S 1 1.00 0.456217 1.0 S 1 1.00 0.239546 1.0 S 1 1.00 0.118488 1.0 S 1 1.00 0.0752811 1.0 S 1 1.00 0.0449985 1.0 S 1 1.00 0.026385 1.0 P 1 1.00 4.76 1.0 P 1 1.00 3.98447 1.0 P 1 1.00 2.27811 1.0 P 1 1.00 1.05273 1.0 P 1 1.00 0.613183 1.0 P 1 1.00 0.29469 1.0 P 1 1.00 0.146878 1.0 P 1 1.00 0.0711175 1.0 P 1 1.00 0.0361198 1.0 D 1 1.00 2.69865 1.0 D 1 1.00 2.1926 1.0 D 1 1.00 1.23781 1.0 D 1 1.00 0.588295 1.0 D 1 1.00 0.354628 1.0 D 1 1.00 0.176485 1.0 D 1 1.00 0.074593 1.0 D 1 1.00 0.0511759 1.0 F 1 1.00 3.10759 1.0 F 1 1.00 2.00916 1.0 F 1 1.00 1.01393 1.0 F 1 1.00 0.550153 1.0 F 1 1.00 0.31782 1.0 F 1 1.00 0.123814 1.0 F 1 1.00 0.0639763 1.0 G 1 1.00 1.35381 1.0 G 1 1.00 0.928059 1.0 G 1 1.00 0.575588 1.0 G 1 1.00 0.245484 1.0 H 1 1.00 0.831955 1.0 H 1 1.00 0.181189 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Tl 0 S 1 1.00 9.34394 1.0 S 1 1.00 7.88906 1.0 S 1 1.00 6.27917 1.0 S 1 1.00 4.17959 1.0 S 1 1.00 1.67478 1.0 S 1 1.00 0.909475 1.0 S 1 1.00 0.645832 1.0 S 1 1.00 0.216576 1.0 S 1 1.00 0.297681 1.0 S 1 1.00 0.101639 1.0 P 1 1.00 9.5707 1.0 P 1 1.00 7.15298 1.0 P 1 1.00 4.82238 1.0 P 1 1.00 3.5042 1.0 P 1 1.00 2.02832 1.0 P 1 1.00 1.28775 1.0 P 1 1.00 0.541541 1.0 P 1 1.00 0.265103 1.0 P 1 1.00 0.178398 1.0 P 1 1.00 0.108061 1.0 D 1 1.00 9.15487 1.0 D 1 1.00 7.16998 1.0 D 1 1.00 5.05317 1.0 D 1 1.00 2.46473 1.0 D 1 1.00 1.50841 1.0 D 1 1.00 0.802953 1.0 D 1 1.00 0.435303 1.0 D 1 1.00 0.236999 1.0 D 1 1.00 0.133895 1.0 F 1 1.00 5.90116 1.0 F 1 1.00 5.03138 1.0 F 1 1.00 3.15654 1.0 F 1 1.00 1.59462 1.0 F 1 1.00 0.985921 1.0 F 1 1.00 0.579997 1.0 F 1 1.00 0.273811 1.0 F 1 1.00 0.13223 1.0 G 1 1.00 8.03496 1.0 G 1 1.00 3.86897 1.0 G 1 1.00 2.15776 1.0 G 1 1.00 0.976355 1.0 G 1 1.00 0.523488 1.0 G 1 1.00 0.255282 1.0 H 1 1.00 3.61502 1.0 H 1 1.00 2.03066 1.0 H 1 1.00 0.898084 1.0 H 1 1.00 0.452608 1.0 I 1 1.00 1.72607 1.0 I 1 1.00 0.770785 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Pb 0 S 1 1.00 9.25278 1.0 S 1 1.00 7.45705 1.0 S 1 1.00 5.71803 1.0 S 1 1.00 3.81042 1.0 S 1 1.00 1.59873 1.0 S 1 1.00 0.885853 1.0 S 1 1.00 0.637754 1.0 S 1 1.00 0.250635 1.0 S 1 1.00 0.309956 1.0 S 1 1.00 0.128141 1.0 P 1 1.00 10.5409 1.0 P 1 1.00 8.12156 1.0 P 1 1.00 5.70577 1.0 P 1 1.00 3.43822 1.0 P 1 1.00 2.45405 1.0 P 1 1.00 1.14995 1.0 P 1 1.00 0.645061 1.0 P 1 1.00 0.332725 1.0 P 1 1.00 0.224196 1.0 P 1 1.00 0.125907 1.0 D 1 1.00 9.58874 1.0 D 1 1.00 7.55588 1.0 D 1 1.00 5.54576 1.0 D 1 1.00 2.75767 1.0 D 1 1.00 1.65867 1.0 D 1 1.00 0.902325 1.0 D 1 1.00 0.502307 1.0 D 1 1.00 0.292078 1.0 D 1 1.00 0.159307 1.0 F 1 1.00 6.56872 1.0 F 1 1.00 5.66595 1.0 F 1 1.00 3.64809 1.0 F 1 1.00 1.78012 1.0 F 1 1.00 1.12184 1.0 F 1 1.00 0.595407 1.0 F 1 1.00 0.291731 1.0 F 1 1.00 0.141036 1.0 G 1 1.00 8.44645 1.0 G 1 1.00 4.21134 1.0 G 1 1.00 2.27879 1.0 G 1 1.00 1.16247 1.0 G 1 1.00 0.578639 1.0 G 1 1.00 0.282825 1.0 H 1 1.00 3.94691 1.0 H 1 1.00 2.19193 1.0 H 1 1.00 0.994451 1.0 H 1 1.00 0.493257 1.0 I 1 1.00 1.96979 1.0 I 1 1.00 0.857734 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Bi 0 S 1 1.00 9.93359 1.0 S 1 1.00 8.23146 1.0 S 1 1.00 6.4718 1.0 S 1 1.00 4.29982 1.0 S 1 1.00 1.65593 1.0 S 1 1.00 0.949691 1.0 S 1 1.00 0.664781 1.0 S 1 1.00 0.196723 1.0 S 1 1.00 0.318812 1.0 S 1 1.00 0.0952748 1.0 P 1 1.00 12.5639 1.0 P 1 1.00 8.32512 1.0 P 1 1.00 6.4765 1.0 P 1 1.00 3.79449 1.0 P 1 1.00 2.4186 1.0 P 1 1.00 1.54819 1.0 P 1 1.00 0.667814 1.0 P 1 1.00 0.445419 1.0 P 1 1.00 0.253768 1.0 P 1 1.00 0.141572 1.0 D 1 1.00 10.2476 1.0 D 1 1.00 6.48398 1.0 D 1 1.00 4.06468 1.0 D 1 1.00 2.58335 1.0 D 1 1.00 1.1562 1.0 D 1 1.00 0.712451 1.0 D 1 1.00 0.461325 1.0 D 1 1.00 0.212048 1.0 D 1 1.00 0.117943 1.0 F 1 1.00 9.32815 1.0 F 1 1.00 7.82289 1.0 F 1 1.00 4.29523 1.0 F 1 1.00 2.37946 1.0 F 1 1.00 1.4842 1.0 F 1 1.00 0.695328 1.0 F 1 1.00 0.396515 1.0 F 1 1.00 0.19899 1.0 G 1 1.00 6.9123 1.0 G 1 1.00 5.0271 1.0 G 1 1.00 2.34246 1.0 G 1 1.00 1.41656 1.0 G 1 1.00 0.647502 1.0 G 1 1.00 0.327814 1.0 H 1 1.00 4.24441 1.0 H 1 1.00 2.42409 1.0 H 1 1.00 1.09034 1.0 H 1 1.00 0.574026 1.0 I 1 1.00 2.25681 1.0 I 1 1.00 0.968553 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Po 0 S 1 1.00 9.60456 1.0 S 1 1.00 7.80202 1.0 S 1 1.00 6.04404 1.0 S 1 1.00 4.05935 1.0 S 1 1.00 1.62309 1.0 S 1 1.00 0.95939 1.0 S 1 1.00 0.678257 1.0 S 1 1.00 0.191167 1.0 S 1 1.00 0.322132 1.0 S 1 1.00 0.095106 1.0 P 1 1.00 12.4256 1.0 P 1 1.00 8.9421 1.0 P 1 1.00 6.71804 1.0 P 1 1.00 4.50956 1.0 P 1 1.00 2.51359 1.0 P 1 1.00 1.53927 1.0 P 1 1.00 0.702761 1.0 P 1 1.00 0.469566 1.0 P 1 1.00 0.268388 1.0 P 1 1.00 0.154651 1.0 D 1 1.00 10.6139 1.0 D 1 1.00 6.37567 1.0 D 1 1.00 4.42561 1.0 D 1 1.00 2.68244 1.0 D 1 1.00 1.20952 1.0 D 1 1.00 0.720125 1.0 D 1 1.00 0.426979 1.0 D 1 1.00 0.237004 1.0 D 1 1.00 0.113446 1.0 F 1 1.00 8.91123 1.0 F 1 1.00 7.47933 1.0 F 1 1.00 4.32692 1.0 F 1 1.00 2.44528 1.0 F 1 1.00 1.51751 1.0 F 1 1.00 0.680957 1.0 F 1 1.00 0.403982 1.0 F 1 1.00 0.200098 1.0 G 1 1.00 7.94586 1.0 G 1 1.00 4.95967 1.0 G 1 1.00 2.66905 1.0 G 1 1.00 1.39615 1.0 G 1 1.00 0.682467 1.0 G 1 1.00 0.330872 1.0 H 1 1.00 4.46842 1.0 H 1 1.00 2.52396 1.0 H 1 1.00 1.20248 1.0 H 1 1.00 0.567366 1.0 I 1 1.00 2.36042 1.0 I 1 1.00 0.987606 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** At 0 S 1 1.00 9.60943 1.0 S 1 1.00 7.79528 1.0 S 1 1.00 6.08677 1.0 S 1 1.00 4.2563 1.0 S 1 1.00 1.89054 1.0 S 1 1.00 1.05625 1.0 S 1 1.00 0.731403 1.0 S 1 1.00 0.221302 1.0 S 1 1.00 0.346314 1.0 S 1 1.00 0.113356 1.0 P 1 1.00 13.7283 1.0 P 1 1.00 9.30374 1.0 P 1 1.00 8.00403 1.0 P 1 1.00 4.74661 1.0 P 1 1.00 2.69206 1.0 P 1 1.00 1.72441 1.0 P 1 1.00 0.786584 1.0 P 1 1.00 0.534327 1.0 P 1 1.00 0.297601 1.0 P 1 1.00 0.173158 1.0 D 1 1.00 9.56773 1.0 D 1 1.00 7.54301 1.0 D 1 1.00 5.75569 1.0 D 1 1.00 2.20774 1.0 D 1 1.00 1.41144 1.0 D 1 1.00 0.678107 1.0 D 1 1.00 0.497571 1.0 D 1 1.00 0.285225 1.0 D 1 1.00 0.138454 1.0 F 1 1.00 9.47528 1.0 F 1 1.00 8.04428 1.0 F 1 1.00 4.91724 1.0 F 1 1.00 2.732 1.0 F 1 1.00 1.75037 1.0 F 1 1.00 0.721953 1.0 F 1 1.00 0.440812 1.0 F 1 1.00 0.215134 1.0 G 1 1.00 7.1861 1.0 G 1 1.00 5.72062 1.0 G 1 1.00 2.78727 1.0 G 1 1.00 1.57856 1.0 G 1 1.00 0.760057 1.0 G 1 1.00 0.376251 1.0 H 1 1.00 4.72476 1.0 H 1 1.00 2.78951 1.0 H 1 1.00 1.30092 1.0 H 1 1.00 0.621692 1.0 I 1 1.00 2.66237 1.0 I 1 1.00 1.0992 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Rn 0 S 1 1.00 11.5239 1.0 S 1 1.00 9.7131 1.0 S 1 1.00 6.99765 1.0 S 1 1.00 4.3542 1.0 S 1 1.00 2.33015 1.0 S 1 1.00 1.1436 1.0 S 1 1.00 0.811555 1.0 S 1 1.00 0.248214 1.0 S 1 1.00 0.395948 1.0 S 1 1.00 0.121928 1.0 P 1 1.00 15.0563 1.0 P 1 1.00 10.5013 1.0 P 1 1.00 8.5455 1.0 P 1 1.00 5.24889 1.0 P 1 1.00 3.31797 1.0 P 1 1.00 1.74973 1.0 P 1 1.00 0.730488 1.0 P 1 1.00 0.540146 1.0 P 1 1.00 0.33496 1.0 P 1 1.00 0.206577 1.0 D 1 1.00 9.60337 1.0 D 1 1.00 8.27961 1.0 D 1 1.00 6.09442 1.0 D 1 1.00 2.4761 1.0 D 1 1.00 1.57367 1.0 D 1 1.00 0.979428 1.0 D 1 1.00 0.531484 1.0 D 1 1.00 0.292423 1.0 D 1 1.00 0.158071 1.0 F 1 1.00 12.2323 1.0 F 1 1.00 8.58573 1.0 F 1 1.00 5.27163 1.0 F 1 1.00 3.09418 1.0 F 1 1.00 1.88006 1.0 F 1 1.00 0.891451 1.0 F 1 1.00 0.541638 1.0 F 1 1.00 0.280176 1.0 G 1 1.00 7.71728 1.0 G 1 1.00 5.99413 1.0 G 1 1.00 3.08849 1.0 G 1 1.00 1.77857 1.0 G 1 1.00 0.844231 1.0 G 1 1.00 0.437767 1.0 H 1 1.00 5.1414 1.0 H 1 1.00 2.95988 1.0 H 1 1.00 1.47037 1.0 H 1 1.00 0.685764 1.0 I 1 1.00 2.9669 1.0 I 1 1.00 1.23114 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** libint-2.3.0-beta.3/lib/basis/def2-qzvp-j.g94000066400000000000000000003612771303576675600203520ustar00rootroot00000000000000def2-QZVP J-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 15.6752927 0.0186886 3.6063578 0.0631670 1.2080016 0.1204609 S 1 1.00 0.4726794 0.0592485 S 1 1.00 0.2018100 0.0051272 P 2 1.00 2.0281365 1.0 0.5358730 1.0 D 1 1.00 2.2165124 0.0033116 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** He 0 S 3 1.00 50.6720580 0.0651007 12.6182260 0.2103093 3.8995171 0.3791436 S 1 1.00 1.4088465 0.2938041 S 1 1.00 0.5393970 0.0661606 P 2 1.00 4.0 1.0 1.0 1.0 D 1 1.00 4.0 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Li 0 S 7 1.00 498.3689730 0.0207908 162.9342738 0.0542177 57.3246735 0.1776783 21.6427314 0.4181150 8.7345375 0.6535245 3.7491039 0.5492618 1.7006754 0.1701425 S 1 1.00 0.8090859 -0.0097548 S 1 1.00 0.4000933 -0.0050152 S 1 1.00 0.2035793 0.0232200 S 1 1.00 0.1054201 0.0134535 S 1 1.00 0.0549139 0.0006647 P 2 1.00 10.7024696 0.0072923 3.6551543 0.0060940 P 1 1.00 1.2464013 0.0172529 P 1 1.00 0.4246282 -0.0160026 P 1 1.00 0.1446192 -0.0195111 D 2 1.00 1.1510647 -0.0014314 0.6019112 0.0038969 D 1 1.00 0.3109573 0.0024683 D 1 1.00 0.1600032 0.0036451 F 2 1.00 0.5967918 0.0010494 0.1790687 0.0006468 G 1 1.00 1.0460130 -0.0001971 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Be 0 S 7 1.00 931.3932020 0.0339736 309.1384767 0.0769224 109.7579334 0.2770466 41.5609052 0.6423826 16.7186235 1.0888458 7.1095250 0.9162473 3.1768417 0.2832563 S 1 1.00 1.4810941 -0.0784363 S 1 1.00 0.7146066 0.0169349 S 1 1.00 0.3536015 0.0938089 S 1 1.00 0.1776945 0.0544796 S 1 1.00 0.0897625 0.0056480 P 2 1.00 4.8768490 0.0006466 1.8686000 0.0169061 P 1 1.00 0.7059119 -0.0271994 P 1 1.00 0.2644480 0.0190199 P 1 1.00 0.0987920 0.0054201 D 2 1.00 1.5703852 0.0036075 0.6733684 0.0208788 D 1 1.00 0.3299827 0.0084999 D 1 1.00 0.1697927 0.0039819 F 2 1.00 2.2794515 -0.0005539 0.9215384 0.0035407 G 1 1.00 1.3893341 -0.0006334 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** B 0 S 7 1.00 1322.2016723 0.0542834 458.2370653 0.1167149 168.0023641 0.4020230 64.9577690 0.9377941 26.3871856 1.5869087 11.2108611 1.3566478 4.9554460 0.3199019 S 1 1.00 2.2652825 -0.1340611 S 1 1.00 1.0638086 0.0498171 S 1 1.00 0.5095187 0.2553537 S 1 1.00 0.2469859 0.0800208 S 1 1.00 0.1202089 0.0163658 P 2 1.00 9.3560736 -0.0130117 3.9743131 -0.0114013 P 1 1.00 1.6645147 0.0309850 P 1 1.00 0.6913035 -0.0037719 P 1 1.00 0.2863135 0.0449188 D 2 1.00 2.1120313 0.0228072 0.7780769 0.0405259 D 1 1.00 0.3277101 0.0082013 D 1 1.00 0.1449465 0.0024471 F 2 1.00 1.0582718 0.0087498 0.4010000 0.0036145 G 1 1.00 0.6514300 -0.0012389 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** C 0 S 7 1.00 1861.0916331 0.0744171 642.9939764 0.1653957 235.1105725 0.5576484 90.7028894 1.3108298 36.7794552 2.1694681 15.6046273 1.7668846 6.8907294 0.2930769 S 1 1.00 3.1478850 -0.1708702 S 1 1.00 1.4777287 0.1641553 S 1 1.00 0.7076466 0.4149941 S 1 1.00 0.3430122 0.1624366 S 1 1.00 0.1669453 0.0207675 P 2 1.00 13.5472892 -0.0206477 5.4669419 -0.0115282 P 1 1.00 2.1751721 0.0455914 P 1 1.00 0.8582194 0.0028360 P 1 1.00 0.3376720 0.0181875 D 2 1.00 5.9287253 -0.0225948 1.9809209 -0.0476827 D 1 1.00 0.8055417 -0.0365372 D 1 1.00 0.3531244 -0.0145417 F 2 1.00 1.6755626 0.0088798 0.5997536 0.0069903 G 1 1.00 1.0024600 -0.0022192 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** N 0 S 7 1.00 2542.9401785 0.0904668 1029.5472946 0.1455675 424.9053546 0.4594090 178.4573708 1.1392859 76.1362742 2.1795891 32.9338653 2.7604305 14.4155436 1.2837451 S 1 1.00 6.3718891 -0.1702642 S 1 1.00 2.8381742 0.0504472 S 1 1.00 1.2711793 0.6634588 S 1 1.00 0.5712407 0.4116559 S 1 1.00 0.2569887 0.0489167 P 2 1.00 17.8975990 -0.0330656 6.5346319 0.0041582 P 1 1.00 2.3523645 0.0525824 P 1 1.00 0.8397377 0.0017058 P 1 1.00 0.2989335 0.0122960 D 2 1.00 7.6909870 0.0035820 2.3044972 0.0180403 D 1 1.00 0.8403987 0.0194441 D 1 1.00 0.3303797 0.0002361 F 2 1.00 2.3331076 0.0067248 0.8446137 0.0054427 G 1 1.00 1.4037700 -0.0023051 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** O 0 S 7 1.00 2876.8216605 0.1443558 1004.7443032 0.2920041 369.7579954 1.0258517 142.9442404 2.2875516 57.8366425 3.6080237 24.3864983 2.3737865 10.6622662 0.0489414 S 1 1.00 4.8070437 -0.1295186 S 1 1.00 2.2210770 0.7747158 S 1 1.00 1.0447795 0.7647816 S 1 1.00 0.4968425 0.2369803 S 1 1.00 0.2371384 0.0208099 P 2 1.00 64.2613382 -0.0126659 16.3006076 -0.0378744 P 1 1.00 4.3550542 0.0638078 P 1 1.00 1.2019554 0.0169516 P 1 1.00 0.3354196 0.0065743 D 2 1.00 9.2146611 -0.0597914 2.8435251 -0.0846724 D 1 1.00 0.9955759 -0.0466066 D 1 1.00 0.3649441 -0.0096978 F 2 1.00 2.6420115 1.0 0.7345613 1.0 G 1 1.00 1.3931000 -0.0016533 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** F 0 S 7 1.00 3514.9201549 0.1805835 1231.2458815 0.3676084 454.1367336 1.2707881 175.8376258 2.8274164 71.2081775 4.3588226 30.0316883 2.7180994 13.1259023 -0.0804726 S 1 1.00 5.9126861 -0.0023370 S 1 1.00 2.7284431 1.1236274 S 1 1.00 1.2813993 0.9999042 S 1 1.00 0.6082793 0.3119579 S 1 1.00 0.2897894 0.0312295 P 2 1.00 49.3740409 -0.0346332 13.4874956 -0.0096069 P 1 1.00 3.9664900 0.0762067 P 1 1.00 1.2226629 -0.0103329 P 1 1.00 0.3830317 0.0018853 D 2 1.00 29.9719140 -0.0113316 6.7860915 -0.0467639 D 1 1.00 1.8137313 -0.0167604 D 1 1.00 0.5157840 -0.0050777 F 2 1.00 2.8301877 1.0 0.9155962 1.0 G 1 1.00 1.6097500 -0.0005411 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ne 0 S 7 1.00 4165.3443917 0.2215380 1475.2326437 0.4503030 549.2884359 1.5166656 214.3631494 3.3680211 87.3657300 5.1165136 37.0296590 3.1485977 16.2441770 -0.1945455 S 1 1.00 7.3360628 0.1247267 S 1 1.00 3.3907965 1.5785951 S 1 1.00 1.5939747 1.2555710 S 1 1.00 0.7570527 0.3695086 S 1 1.00 0.3608023 0.0368256 P 2 1.00 61.2 -0.0346332 16.7 -0.0096069 P 1 1.00 4.92 0.0762067 P 1 1.00 1.52 1.0 P 1 1.00 0.48 1.0 D 2 1.00 37.17 -0.0113316 8.41 -0.0467639 D 1 1.00 2.25 1.0 D 1 1.00 0.64 1.0 F 2 1.00 3.51 1.0 1.14 1.0 G 1 1.00 2.00 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Na 0 S 7 1.00 3754.9468758 0.3681280 1406.4560878 0.6386505 543.4611528 2.1314027 216.2389118 4.4341952 88.4180110 6.0193186 37.0700801 2.6066659 15.8976971 -0.6617046 S 1 1.00 6.9557845 1.0910786 S 1 1.00 3.0964156 2.3362969 S 1 1.00 1.3983233 0.9741825 S 1 1.00 0.6386578 0.0619929 S 1 1.00 0.2940844 -0.0076913 S 1 1.00 0.1360866 0.0263452 S 1 1.00 0.0630775 0.0027263 P 2 1.00 19.2914768 0.0091163 5.8156595 -0.0286151 P 1 1.00 1.7285804 0.0155463 P 1 1.00 0.5094901 0.0133567 P 1 1.00 0.1497524 -0.0194810 D 2 1.00 14.0911593 0.0025046 3.9826616 0.0012793 D 1 1.00 1.3285602 -0.0023986 D 1 1.00 0.4969388 -0.0006677 D 1 1.00 0.1937075 0.0049815 F 2 1.00 0.1873532 0.0012141 0.0980271 -0.0004706 G 1 1.00 0.0701600 0.0001161 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mg 0 S 7 1.00 4618.7144348 0.4062037 1715.8572368 0.7248204 660.3662172 2.4015050 262.7772421 5.0268089 107.8796646 6.8807535 45.5809298 3.0930185 19.7676678 -0.8061330 S 1 1.00 8.7738606 1.2834607 S 1 1.00 3.9730763 2.9682392 S 1 1.00 1.8294222 1.2081584 S 1 1.00 0.8535432 -0.0228789 S 1 1.00 0.4020431 0.0060268 S 1 1.00 0.1904672 0.0852479 S 1 1.00 0.0904075 0.0238626 P 2 1.00 4.2335270 -0.0089796 1.3598327 0.0169486 P 1 1.00 0.5026752 -0.0127300 P 1 1.00 0.2043109 0.0127291 P 1 1.00 0.0858908 0.0069646 D 2 1.00 15.3639340 0.0072298 3.9275269 0.0022521 D 1 1.00 1.1824901 -0.0081411 D 1 1.00 0.3985299 0.0134364 D 1 1.00 0.1398822 0.0062003 F 2 1.00 2.2586461 -0.0009518 0.4740262 0.0022316 G 1 1.00 0.8087604 -0.0004005 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Al 0 S 7 1.00 4875.9816108 0.5248525 1839.4838989 0.8958282 715.5582316 2.9427043 286.4958622 5.9976464 117.8265577 7.7609764 49.6666399 2.8641690 21.4066429 -1.0464290 S 1 1.00 9.4098725 2.2627888 S 1 1.00 4.2071557 3.6026980 S 1 1.00 1.9077330 0.8061044 S 1 1.00 0.8747225 -0.1790388 S 1 1.00 0.4042979 0.1555884 S 1 1.00 0.1877731 0.1366505 S 1 1.00 0.0873510 0.0104116 P 2 1.00 10.9820947 0.0163880 3.3106913 -0.0029350 P 1 1.00 0.9840322 -0.0059291 P 1 1.00 0.2900384 0.0303071 P 1 1.00 0.0852498 0.0068614 D 3 1.00 21.5501974 0.0114463 5.9277503 0.0082803 1.8822054 -0.0133523 D 1 1.00 0.6586442 0.0135944 D 1 1.00 0.2385982 0.0185676 F 2 1.00 0.5382976 0.0072119 0.1976728 0.0039371 G 1 1.00 0.3262000 -0.0020989 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Si 0 S 7 1.00 5826.7657660 0.5677983 2173.1214409 1.0118069 839.4966509 3.2799844 335.2659622 6.7361713 138.1170978 8.6949143 58.5516054 3.2431556 25.4744274 -1.2520738 S 1 1.00 11.3418415 2.6706099 S 1 1.00 5.1513356 4.3474757 S 1 1.00 2.3788654 0.8729007 S 1 1.00 1.1130498 -0.3244603 S 1 1.00 0.5257427 0.2956979 S 1 1.00 0.2497578 0.1946885 S 1 1.00 0.1188768 0.0318632 P 2 1.00 8.7836931 0.0242245 2.6158248 -0.0153268 P 1 1.00 0.8266040 0.0061588 P 1 1.00 0.2711487 0.0428066 P 1 1.00 0.0900870 0.0015544 D 3 1.00 10.8892767 0.0240593 2.6605925 -0.0189904 0.8067528 0.0242108 D 1 1.00 0.2859848 0.0317147 D 1 1.00 0.1074329 0.0020599 F 2 1.00 0.8103816 0.0088216 0.1988529 0.0020248 G 1 1.00 0.4014900 -0.0016684 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** P 0 S 7 1.00 7402.6405628 0.6312551 2444.3806296 1.0410015 1031.0485275 3.5177235 387.5215861 7.8577024 159.3342518 9.3323916 72.5438912 3.5808385 29.2976155 -1.1039880 S 1 1.00 13.1685047 2.8706692 S 1 1.00 6.4235268 4.9937953 S 1 1.00 3.1479365 1.2003750 S 1 1.00 1.4941282 -0.4895877 S 1 1.00 0.6745215 0.3794973 S 1 1.00 0.3252877 0.3625040 S 1 1.00 0.1527285 0.0512179 P 2 1.00 10.6100703 0.0333958 3.3972489 -0.0239301 P 1 1.00 1.0821336 0.0194214 P 1 1.00 0.3436265 0.0184052 P 1 1.00 0.1090044 0.0008768 D 3 1.00 5.5575593 0.0066400 2.6033240 -0.0123559 1.2378589 0.0087029 D 1 1.00 0.5939646 0.0072180 D 1 1.00 0.2858732 -0.0025575 F 2 1.00 1.0262041 0.0104661 0.2959414 0.0038742 G 1 1.00 0.5510844 -0.0032181 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** S 0 S 7 1.00 7399.0303145 0.7227933 2710.1675859 1.3706745 1034.3279062 4.3217500 410.4645411 8.7624644 168.9762502 10.5289909 71.9687889 3.0836598 31.6172683 -1.5821203 S 1 1.00 14.2796836 4.4920092 S 1 1.00 6.6060948 5.6247567 S 1 1.00 3.1181477 0.2331133 S 1 1.00 1.4954039 -0.4527401 S 1 1.00 0.7254779 0.6731617 S 1 1.00 0.3544216 0.4015653 S 1 1.00 0.1735525 0.0610369 P 2 1.00 12.6998799 0.0457971 4.4295784 -0.0394968 P 1 1.00 1.5232889 0.0357338 P 1 1.00 0.5194667 -0.0040859 P 1 1.00 0.1766547 -0.0036880 D 3 1.00 16.8546461 0.0263236 5.0810461 -0.0190773 1.5102323 0.0213668 D 1 1.00 0.4451331 0.0219369 D 1 1.00 0.1308362 0.0016925 F 2 1.00 1.0809860 1.0 0.4161474 1.0 G 1 1.00 0.6707100 -0.0044361 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cl 0 S 7 1.00 8044.2766240 0.8306605 2924.5123954 1.6146203 1110.8168739 5.0051398 439.9050761 9.9863273 181.1987287 11.3443970 77.4148302 2.6726629 34.1977273 -1.6043227 S 1 1.00 15.5648397 5.7539291 S 1 1.00 7.2707873 6.0638907 S 1 1.00 3.4711900 -0.3199326 S 1 1.00 1.6860808 -0.3947320 S 1 1.00 0.8293125 0.9334036 S 1 1.00 0.4110124 0.4864175 S 1 1.00 0.2042190 0.0781778 P 2 1.00 12.2564993 0.0563086 4.8922575 -0.0563007 P 1 1.00 1.9265460 0.0469222 P 1 1.00 0.7525989 -0.0071758 P 1 1.00 0.2932189 -0.0162325 D 3 1.00 28.4370504 -0.0265404 7.2772298 0.0134848 2.3111621 -0.0136452 D 1 1.00 0.8580943 -0.0131608 D 1 1.00 0.3376227 -0.0045372 F 2 1.00 1.2035685 1.0 0.4700000 1.0 G 1 1.00 0.7521100 -0.0026699 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ar 0 S 7 1.00 9188.5309157 0.8877141 3279.0428273 1.8231585 1227.6297914 5.6127323 481.1823792 11.2156190 196.9697695 12.2962961 83.9606192 2.3552090 37.1435409 -1.5769042 S 1 1.00 16.9892190 7.1038677 S 1 1.00 8.0003093 6.4548370 S 1 1.00 3.8606959 -0.9952810 S 1 1.00 1.8996439 -0.1889378 S 1 1.00 0.9480149 1.2108212 S 1 1.00 0.4771798 0.5527940 S 1 1.00 0.2408781 0.0788216 P 2 1.00 14.10 0.0563086 5.63 -0.0563007 P 1 1.00 2.22 1.0 P 1 1.00 0.87 1.0 P 1 1.00 0.34 1.0 D 3 1.00 32.70 -0.0265404 8.37 0.0134848 2.66 -0.0136452 D 1 1.00 0.99 1.0 D 1 1.00 0.39 1.0 F 2 1.00 1.38 1.0 0.54 1.0 G 1 1.00 0.87 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** K 0 S 12 1.00 15600.4998000 0.6051572 6840.8316412 0.5813049 3055.5125810 2.2844173 1389.0430931 4.7624289 642.1465666 9.1248263 301.6119674 12.2016392 143.7961476 7.5846370 69.5181492 -0.9813327 34.0447209 0.1827059 16.8706410 8.6437278 8.4499772 5.8265076 4.2728448 -1.6665361 S 1 1.00 2.1786969 0.0049863 S 1 1.00 1.1188238 1.5636047 S 1 1.00 0.5779194 0.6232905 S 1 1.00 0.2998881 0.0075801 S 1 1.00 0.1561261 0.0132062 S 1 1.00 0.0814421 0.0115103 S 1 1.00 0.0425117 0.0015798 P 2 1.00 35.0867756 -0.0129960 8.2256301 0.0042675 P 1 1.00 1.9013059 -0.0148988 P 1 1.00 0.4358032 0.0356020 P 1 1.00 0.0996141 -0.0146255 D 2 1.00 4.3574288 0.0014449 1.4555147 -0.0021214 D 1 1.00 0.4793580 -0.0045251 D 1 1.00 0.1565521 0.0065329 D 1 1.00 0.0509859 0.0004860 F 3 1.00 2.2961175 -0.0019497 0.6766476 -0.0019950 0.1981564 0.0021994 G 1 1.00 0.2814606 -0.0007654 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ca 0 S 12 1.00 17917.6370280 0.6831653 8061.4596925 0.3918308 3601.3424667 2.6391299 1620.0122645 4.3734240 778.4284854 9.5722795 357.7554238 13.1715185 172.7026048 8.9978572 84.9193850 -0.4545484 41.0281476 -0.4987409 20.1494249 9.2079374 10.2489427 7.2301219 5.0555149 -1.9039492 S 1 1.00 2.6223894 -0.1384725 S 1 1.00 1.3458864 2.1173709 S 1 1.00 0.6963381 0.6153236 S 1 1.00 0.3565069 -0.0138892 S 1 1.00 0.1853829 0.0025927 S 1 1.00 0.0975465 0.0548225 S 1 1.00 0.0508517 0.0078906 P 2 1.00 12.5452782 -0.0060069 3.5025409 -0.0066064 P 1 1.00 1.0011018 0.0257326 P 1 1.00 0.2902721 -0.0017144 P 1 1.00 0.0845726 0.0173409 D 2 1.00 9.5006987 0.0012657 3.0210015 0.0029405 D 1 1.00 0.9763668 -0.0070814 D 1 1.00 0.3186918 0.0032026 D 1 1.00 0.1043687 0.0052962 F 3 1.00 2.4531931 -0.0083306 0.7229365 -0.0006437 0.2117121 0.0021253 G 1 1.00 0.9854875 -0.0019534 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sc 0 S 12 1.00 98612.7465040 0.2881537 7210.3125501 3.0971477 4075.8639445 -3.0468547 2501.5115273 7.8667177 846.2830005 10.7908312 497.8135157 6.5247306 298.0167777 11.8190682 162.6523616 5.8011585 59.6033884 -1.9154412 35.0608157 2.5873650 20.6240087 8.5944447 12.1317695 6.9837735 S 1 1.00 4.4902120 -2.2231724 S 1 1.00 2.4506794 1.0865928 S 1 1.00 1.4817371 1.7596148 S 1 1.00 0.8376001 0.8693169 S 1 1.00 0.1765263 0.0611055 S 1 1.00 0.0997872 0.0229913 S 1 1.00 0.0606353 0.0108648 P 1 1.00 10.8099871 -0.0162612 P 1 1.00 3.2058514 0.0095104 P 1 1.00 0.9739254 0.0216819 P 1 1.00 0.3002684 0.0008927 P 1 1.00 0.0930355 0.0237489 D 1 1.00 15.0102726 0.0001270 D 1 1.00 4.2489449 0.0007224 D 1 1.00 1.2496854 0.0012863 D 1 1.00 0.3763665 0.0004464 D 1 1.00 0.1142632 -0.0000425 F 2 1.00 3.3095160 -0.0030594 1.7054297 -0.0127954 F 1 1.00 0.8769316 0.0067473 G 1 1.00 5.4407205 0.0317423 G 1 1.00 1.7246112 0.0352184 G 1 1.00 0.5581653 0.0120819 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ti 0 S 12 1.00 19204.6235570 0.9150506 8781.0703955 0.4699773 4148.7833952 3.0298523 1906.8876382 5.4371020 908.9650422 11.0298634 431.5745483 14.8132612 211.1642070 10.3626783 102.2548133 -0.5837071 50.7017530 -0.6326340 25.0892871 11.5043968 12.7562921 8.4908452 6.3986226 -3.0065313 S 1 1.00 3.2036391 0.4229386 S 1 1.00 1.6645345 2.7911389 S 1 1.00 0.8426907 0.7010768 S 1 1.00 0.4321995 0.0393570 S 1 1.00 0.2216023 0.0613957 S 1 1.00 0.1143336 0.0464437 S 1 1.00 0.0588697 0.0053964 P 1 1.00 16.7078840 -0.0072975 P 1 1.00 4.4154511 -0.0061159 P 1 1.00 1.2395226 0.0288908 P 1 1.00 0.3614638 -0.0035596 P 1 1.00 0.1067894 0.0242905 D 1 1.00 10.7607651 0.0008272 D 1 1.00 3.6392680 -0.0053072 D 1 1.00 1.3695124 -0.0115937 D 1 1.00 0.5931772 -0.0046652 D 1 1.00 0.2569230 0.0075375 F 2 1.00 3.1724794 -0.0155587 1.1137039 -0.0010250 F 1 1.00 0.3885240 0.0064951 G 1 1.00 6.9650158 -0.0719791 G 1 1.00 2.1773896 -0.0829719 G 1 1.00 0.6876369 -0.0250650 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** V 0 S 12 1.00 11942.0842430 2.3430425 2430.7110193 8.8888994 841.0764301 14.7776882 494.7508273 7.1901959 291.0298903 13.5563769 171.1940483 2.2742542 59.2366916 -2.0798226 34.8451117 7.1058855 20.4971240 11.0294860 12.0571314 4.4034789 7.0924300 -2.8965426 4.1720176 -0.6430604 S 1 1.00 2.4541279 2.6822253 S 1 1.00 1.4436046 1.6657641 S 1 1.00 0.8491792 0.5747589 S 1 1.00 0.2938336 0.0898967 S 1 1.00 0.1728433 0.0335229 S 1 1.00 0.1016725 0.0338678 S 1 1.00 0.0598074 0.0024470 P 1 1.00 16.7130979 -0.0067910 P 1 1.00 4.7454037 -0.0065330 P 1 1.00 1.3889998 0.0295173 P 1 1.00 0.4142440 -0.0035054 P 1 1.00 0.1243234 0.0236494 D 1 1.00 7.7143225 0.0046868 D 1 1.00 3.1170731 0.0011054 D 1 1.00 1.2767950 -0.0036313 D 1 1.00 0.5273386 0.0020859 D 1 1.00 0.2184050 0.0056681 F 2 1.00 3.1309344 -0.0188627 1.0419780 0.0031524 F 1 1.00 0.3559044 0.0055024 G 1 1.00 8.7130110 0.0338121 G 1 1.00 2.7493872 0.0411332 G 1 1.00 0.8775089 0.0133622 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cr 0 S 12 1.00 22068.3284240 1.2311186 10310.8895880 -0.1803545 5874.1996884 3.0996748 3056.7316460 3.3857089 1578.4919380 8.9414617 809.3861699 12.2195628 438.3568734 15.0612186 220.5886040 9.9023470 115.7826755 -2.5664082 50.5886272 2.0386762 26.0501639 15.6667257 13.2120964 5.6715887 S 1 1.00 7.0565191 -4.1324257 S 1 1.00 3.2438287 2.5134865 S 1 1.00 1.6625711 2.9303082 S 1 1.00 0.7341156 0.4812524 S 1 1.00 0.3736963 0.0398902 S 1 1.00 0.1924875 0.0948590 S 1 1.00 0.0837506 0.0209393 P 1 1.00 19.1759031 -0.0162825 P 1 1.00 4.7052443 0.0058134 P 1 1.00 1.2925721 0.0328032 P 1 1.00 0.3825208 -0.0085505 P 1 1.00 0.1161954 0.0104898 D 1 1.00 31.2759498 -0.0008406 D 1 1.00 7.1528914 -0.0242658 D 1 1.00 1.8136115 -0.0434567 D 1 1.00 0.4919052 -0.0034061 D 1 1.00 0.1365942 0.0036109 F 2 1.00 2.8679160 -0.0195047 0.5851052 0.0115724 F 1 1.00 0.1339202 0.0014336 G 1 1.00 12.4142739 0.0193619 G 1 1.00 4.4448953 0.0312836 G 1 1.00 1.6427198 0.0145788 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mn 0 S 12 1.00 17733.2246460 2.0292530 3609.4490442 7.9031521 1299.6563311 12.7657954 749.4399737 10.3339893 440.8470310 14.0664479 254.2121170 8.7966524 89.7307132 -2.0086132 52.7827710 2.3261543 31.6727660 13.1659295 17.9040623 10.1098077 10.7434900 -2.4278177 6.3196998 -2.1609521 S 1 1.00 3.7921915 2.0643421 S 1 1.00 2.2307008 3.3646654 S 1 1.00 1.2609763 1.1171104 S 1 1.00 0.7417507 0.2966517 S 1 1.00 0.2670826 0.0932427 S 1 1.00 0.1540118 0.0256140 S 1 1.00 0.0905952 0.0345786 P 1 1.00 2.7199275 -0.0169210 P 1 1.00 1.1743733 0.0478257 P 1 1.00 0.5068762 -0.0275246 P 1 1.00 0.2187287 0.0104273 P 1 1.00 0.0943798 0.0149334 D 1 1.00 11.5225001 -0.0037389 D 1 1.00 3.7793049 0.0204126 D 1 1.00 1.2528632 -0.0153393 D 1 1.00 0.4180182 0.0027280 D 1 1.00 0.1397732 0.0059124 F 2 1.00 6.9646522 -0.0024120 2.4170922 -0.0049219 F 1 1.00 0.8415789 0.0029075 G 1 1.00 5.9366152 0.0015904 G 1 1.00 1.4312160 -0.0012821 G 1 1.00 0.3465192 0.0000505 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Fe 0 S 12 1.00 22231.1675350 1.5463792 10088.6252560 0.5616730 4961.4420234 4.8306560 2333.9778892 7.2162778 1195.0581566 13.7667481 605.7548994 17.3953035 312.9849847 13.5974545 146.2270422 -0.1052884 73.1574429 -1.5186939 37.1905224 16.4954218 18.7270618 11.2685887 9.8648356 -5.1127291 S 1 1.00 4.9921254 1.3183030 S 1 1.00 2.5312760 4.6550254 S 1 1.00 1.2321766 1.3101855 S 1 1.00 0.6265715 0.1513152 S 1 1.00 0.3212932 0.0845107 S 1 1.00 0.1627967 0.0694777 S 1 1.00 0.0808724 0.0157801 P 1 1.00 19.0489263 -0.0062879 P 1 1.00 5.1364325 -0.0049488 P 1 1.00 1.3971534 0.0270354 P 1 1.00 0.3820476 -0.0123603 P 1 1.00 0.1046543 0.0199595 D 1 1.00 13.4494385 -0.0256685 D 1 1.00 4.6650265 -0.0262829 D 1 1.00 1.5953692 -0.0486537 D 1 1.00 0.5410331 -0.0025964 D 1 1.00 0.1829694 0.0085806 F 2 1.00 4.4300720 -0.0066965 0.6208564 0.0038112 F 1 1.00 0.0884909 -0.0000953 G 1 1.00 11.9744409 -0.0555001 G 1 1.00 3.6312678 -0.0560530 G 1 1.00 1.0943052 -0.0150572 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Co 0 S 12 1.00 22984.7412470 1.8791745 11624.1099270 -0.1009719 5640.3127898 5.4867635 2645.0376429 6.3829372 1371.0418944 15.3176605 651.5910470 19.3841517 339.5908122 13.7760601 160.5957974 0.4301535 80.4014754 -2.4807282 42.1316835 17.1669735 21.1733240 12.7549558 10.6983797 -5.3364495 S 1 1.00 5.3718887 1.8124877 S 1 1.00 2.7108298 4.9363750 S 1 1.00 1.3406445 1.4812423 S 1 1.00 0.6844781 0.3053361 S 1 1.00 0.3500673 0.1431234 S 1 1.00 0.1771067 0.0358756 S 1 1.00 0.0899548 0.0006055 P 1 1.00 2.4895098 -0.0477884 P 1 1.00 1.1178371 0.0779946 P 1 1.00 0.5057605 -0.0161107 P 1 1.00 0.2298817 -0.0180766 P 1 1.00 0.1046479 0.0010136 D 1 1.00 39.1009947 0.0120719 D 1 1.00 13.4136581 -0.0618794 D 1 1.00 4.5931057 -0.1016032 D 1 1.00 1.5710363 -0.0720917 D 1 1.00 0.5371633 0.0069216 F 2 1.00 6.3589028 -0.0139407 1.8418252 -0.0015213 F 1 1.00 0.5359683 0.0085099 G 1 1.00 18.1954609 0.0650677 G 1 1.00 6.0833764 0.0994221 G 1 1.00 2.0211729 0.0493786 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ni 0 S 12 1.00 22563.9787840 2.3471633 4592.7085051 9.4929055 1589.1724040 16.2456582 934.8072702 11.2020312 549.8866141 16.9261542 323.4627051 10.1481287 111.9248052 -2.8026798 65.8381188 4.5460584 38.7283041 16.3485067 22.7813547 10.6984945 13.4007965 -3.9670080 7.8828213 -1.7808478 S 1 1.00 4.6369536 3.6269036 S 1 1.00 2.7276197 4.3527387 S 1 1.00 1.6044821 1.1235414 S 1 1.00 0.9438130 0.6940712 S 1 1.00 0.5551841 -0.1256659 S 1 1.00 0.3265789 0.2262361 S 1 1.00 0.1130031 0.0396414 P 1 1.00 3.1875428 -0.0135476 P 1 1.00 1.2896458 0.0487879 P 1 1.00 0.5289442 -0.0368103 P 1 1.00 0.2187477 0.0141467 P 1 1.00 0.0907155 0.0114606 D 1 1.00 9.7032658 0.0023627 D 1 1.00 3.9764688 0.0179281 D 1 1.00 1.6295856 -0.0173793 D 1 1.00 0.6723272 0.0048241 D 1 1.00 0.2785147 0.0118576 F 2 1.00 2.2394071 -0.0066692 0.6523378 0.0083570 F 1 1.00 0.1910373 0.0000690 G 1 1.00 15.9627506 0.0567298 G 1 1.00 5.1321451 0.0600436 G 1 1.00 1.6619205 0.0201898 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cu 0 S 12 1.00 22760.1575320 2.0757355 7272.8802874 5.0748858 2725.0817134 12.1893535 1480.3337422 10.7340332 870.7845298 16.9779033 533.0245964 14.5404854 313.5438715 8.6537292 112.8979167 -4.1810761 66.4105374 8.1507841 39.0650209 16.8724469 22.9794234 9.7250596 13.5173075 -5.7359384 S 1 1.00 4.3193796 4.8879037 S 1 1.00 2.5408114 3.6509306 S 1 1.00 1.5552814 0.9780872 S 1 1.00 0.9148714 0.6622433 S 1 1.00 0.3294183 0.1696094 S 1 1.00 0.1139855 0.0204929 S 1 1.00 0.0670503 -0.0018056 P 1 1.00 10.4327236 0.0125183 P 1 1.00 4.0251086 -0.0626251 P 1 1.00 1.5534382 0.0553108 P 1 1.00 0.5996423 0.0049618 P 1 1.00 0.2314823 -0.0265968 D 2 1.00 19.6140080 -0.0211366 7.2975860 0.0263009 D 1 1.00 2.7500946 -0.0031456 D 1 1.00 1.0444408 -0.0146906 D 1 1.00 0.3976934 0.0008400 F 1 1.00 5.8169042 -0.0043051 F 1 1.00 0.7156542 0.0031524 F 1 1.00 0.0892019 -0.0001229 G 1 1.00 15.3794722 0.0065104 G 1 1.00 4.2631148 0.0047914 G 1 1.00 1.1926492 -0.0006660 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zn 0 S 12 1.00 30551.9544690 2.1427401 6218.5939138 8.8047088 2151.7624792 16.0008682 1265.7425993 11.2584053 744.5544493 19.5302706 437.9731932 13.5622422 257.6312829 3.0481957 151.5478092 -2.5872090 52.4386854 17.8287839 30.8462846 14.3096651 10.6734543 -5.5459298 6.2785024 4.7543194 S 1 1.00 3.6932366 4.7018703 S 1 1.00 2.1724920 3.0337446 S 1 1.00 1.2779365 0.4322469 S 1 1.00 0.7517273 0.3677663 S 1 1.00 0.2601132 0.1189962 S 1 1.00 0.1530078 0.0319696 S 1 1.00 0.0900046 0.0110124 P 1 1.00 3.2312922 -0.0273613 P 1 1.00 1.3537231 0.0327360 P 1 1.00 0.5635201 -0.0173812 P 1 1.00 0.2336862 0.0156617 P 1 1.00 0.0967846 0.0066581 D 1 1.00 15.2191565 -0.0039712 D 1 1.00 5.1494048 0.0267318 D 1 1.00 1.7418300 -0.0226252 D 1 1.00 0.5890930 0.0091283 D 1 1.00 0.1992225 0.0094735 F 2 1.00 6.3320732 0.0043183 2.2893036 -0.0028012 F 1 1.00 0.8347658 0.0013646 G 1 1.00 13.7400089 0.0011933 G 1 1.00 3.3877103 0.0005860 G 1 1.00 0.8352674 -0.0004519 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ga 0 S 12 1.00 22118.8686370 3.6312148 11563.1894470 -1.1372003 6066.9073717 8.7100393 3064.1629886 7.9912451 1582.3294729 20.7576561 785.5319670 22.0229881 420.5746558 15.8971216 218.3678189 -1.8721945 107.8151898 -0.1109626 51.4202463 24.3297099 27.1061684 10.8281431 13.4767963 -7.2300603 S 1 1.00 6.6121251 5.6014149 S 1 1.00 3.3168950 6.9420357 S 1 1.00 1.5368355 1.3608401 S 1 1.00 0.8029702 0.1002162 S 1 1.00 0.3746460 0.2175493 S 1 1.00 0.1924527 0.0867454 S 1 1.00 0.0894794 0.0132891 P 2 1.00 6.4816513 1.0 1.9990599 1.0 P 1 1.00 0.6508461 0.0110696 P 1 1.00 0.2192172 0.0461054 P 1 1.00 0.0746963 0.0015543 D 3 1.00 23.3115125 -0.0026250 6.5778878 0.0200621 1.8734606 -0.0169174 D 1 1.00 0.5365944 0.0187423 D 1 1.00 0.1539803 0.0052865 F 2 1.00 2.0365377 -0.0012599 0.5063106 0.0032855 F 1 1.00 0.1257500 0.0008062 G 1 1.00 0.9825567 -0.0007256 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ge 0 S 12 1.00 28796.4428680 2.8646544 14646.9616880 -0.4061824 7471.7899835 7.2992336 3895.3057027 7.0744512 2011.5304056 18.8178893 1021.2184280 22.5492061 530.7010175 21.3994917 255.3655914 1.6377927 131.8672763 -3.2635898 62.5282421 21.6195717 33.3202533 17.5304788 16.2383651 -7.4182512 S 1 1.00 7.8587116 3.4606933 S 1 1.00 4.2116039 8.7192549 S 1 1.00 2.0601257 2.3311726 S 1 1.00 1.0018843 -0.0201682 S 1 1.00 0.4972238 0.3303515 S 1 1.00 0.2356806 0.1861312 S 1 1.00 0.1116319 0.0254341 P 2 1.00 7.6822072 1.0 2.4152641 1.0 P 1 1.00 0.7834626 0.0166683 P 1 1.00 0.2590749 0.0404441 P 1 1.00 0.0862290 0.0021630 D 3 1.00 6.0738920 -0.0201057 1.9956548 0.0227678 0.7038653 -0.0238263 D 1 1.00 0.2596990 -0.0153831 D 1 1.00 0.0973145 -0.0006119 F 2 1.00 2.4274828 -0.0023660 0.7006729 0.0061731 F 1 1.00 0.2019000 0.0012003 G 1 1.00 0.8994605 -0.0024009 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** As 0 S 12 1.00 26349.9022630 3.0537145 9117.6127284 5.5690714 3154.8831200 22.1466660 1091.6549976 35.2107294 642.1499806 6.7189378 377.7352721 16.8044997 222.1972126 -7.5350959 76.8848444 13.2913279 45.2263778 23.1205976 26.6037509 3.5902044 15.6492648 -7.8992726 9.2054496 3.3276883 S 1 1.00 5.4149702 8.1289430 S 1 1.00 3.1852765 4.6135976 S 1 1.00 1.8736920 0.5288351 S 1 1.00 0.6483363 0.1749183 S 1 1.00 0.3813743 0.3997195 S 1 1.00 0.2243378 0.1053646 S 1 1.00 0.1319634 0.0371426 P 2 1.00 7.2637315 0.0100015 2.4151705 -0.0279590 P 1 1.00 0.8192826 0.0291851 P 1 1.00 0.2813347 0.0246331 P 1 1.00 0.0970052 0.0001270 D 3 1.00 22.8613405 -0.0028615 7.4219103 0.0114491 2.4809102 -0.0120303 D 1 1.00 0.8443001 0.0114339 D 1 1.00 0.2890752 -0.0069375 F 2 1.00 2.8008427 -0.0029300 0.9558538 0.0064388 F 1 1.00 0.3262074 0.0025260 G 1 1.00 0.8920726 -0.0029234 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Se 0 S 12 1.00 182587.1093200 0.7871683 20799.6860920 2.8434576 10963.6341210 4.8057763 3793.6448116 18.7809406 1539.6773146 26.6954015 836.2676977 20.3863962 491.9221613 15.1527499 176.2716372 -3.8835832 100.1266273 5.9543421 58.8980144 26.3213790 33.4555214 11.6714825 19.0063819 -8.6271219 S 1 1.00 7.0518801 8.2612206 S 1 1.00 4.1481646 7.5205447 S 1 1.00 2.3920173 0.9466243 S 1 1.00 0.8443241 0.0226109 S 1 1.00 0.4966612 0.6347290 S 1 1.00 0.2821158 0.2060473 S 1 1.00 0.1602725 0.0603877 P 2 1.00 8.7516826 0.0107828 2.8944407 -0.0295335 P 1 1.00 0.9766426 0.0340864 P 1 1.00 0.3335879 0.0121968 P 1 1.00 0.1144109 0.0021419 D 3 1.00 7.8807486 -0.0168739 2.6611416 0.0192822 0.9250344 -0.0220267 D 1 1.00 0.3273259 -0.0087679 D 1 1.00 0.1165229 -0.0001791 F 2 1.00 3.0536409 -0.0031967 0.8481417 0.0110377 F 1 1.00 0.2355400 0.0016419 G 1 1.00 0.9616190 -0.0038648 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Br 0 S 12 1.00 181929.6907400 0.9703820 21782.5062350 3.1341819 7843.2391724 11.0443801 2608.0271777 24.6916778 1564.9696465 12.3123948 920.5703545 24.6284398 552.3963380 16.2668646 191.1405907 -3.1865943 108.0484426 5.1797612 64.8354183 25.8419691 38.1384803 15.5771030 22.4343995 -9.1953776 S 1 1.00 13.1967052 -1.3048405 S 1 1.00 7.9187991 8.5738870 S 1 1.00 4.6581170 9.2928352 S 1 1.00 2.6331523 0.5617368 S 1 1.00 0.5577180 0.8600521 S 1 1.00 0.3152683 0.2596004 S 1 1.00 0.1854519 0.0721463 P 2 1.00 8.4481854 0.0134690 3.0812881 -0.0389777 P 1 1.00 1.1536778 0.0500453 P 1 1.00 0.4389478 -0.0087970 P 1 1.00 0.1679158 0.0062473 D 3 1.00 8.7933629 -0.0194411 3.5598266 0.0201204 1.4866514 -0.0158267 D 1 1.00 0.6328484 -0.0103896 D 1 1.00 0.2711415 -0.0137988 F 2 1.00 3.4681858 -0.0029576 0.8708007 0.0124094 F 1 1.00 0.2186427 0.0004936 G 1 1.00 1.1078575 -0.0027251 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Kr 0 S 12 1.00 25124.7655573 5.4122684 5113.9351604 23.8184381 3008.1970688 -8.4029924 1769.5276379 45.6087554 612.2932660 36.4135060 360.1724993 -9.8041476 211.8661701 2.6373869 124.6271554 -0.1448996 73.3100894 27.9730114 43.1235808 18.4639348 25.3668115 -8.3616758 14.9216534 -3.2585745 S 1 1.00 8.7774429 9.6168737 S 1 1.00 5.1632016 10.6493759 S 1 1.00 3.0371773 0.1799607 S 1 1.00 1.0509263 0.0519737 S 1 1.00 0.6181920 1.0828540 S 1 1.00 0.3636423 0.2804390 S 1 1.00 0.2139072 0.1074628 P 2 1.00 9.72 0.0134690 3.54 -0.0389777 P 1 1.00 1.33 1.0 P 1 1.00 0.50 1.0 P 1 1.00 0.19 1.0 D 3 1.00 10.11 -0.0194411 4.09 0.0201204 1.71 -0.0158267 D 1 1.00 0.73 1.0 D 1 1.00 0.31 1.0 F 2 1.00 3.99 -0.0029576 1.00 0.0124094 F 1 1.00 0.25 1.0 G 1 1.00 1.27 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rb 0 S 4 1.00 14.8277116 0.0608401 8.7221830 -0.4741652 5.1306958 1.5852121 3.0180562 -1.8427056 S 1 1.00 1.7753272 -0.7055656 S 1 1.00 1.0443101 1.0825966 S 1 1.00 0.6143000 0.9039138 S 1 1.00 0.3613529 0.2340875 S 1 1.00 0.0735504 0.0190446 S 1 1.00 0.0432649 -0.0010159 S 1 1.00 0.0254499 0.0007439 P 2 1.00 3.0726016 0.0090140 1.1369353 -0.0358530 P 1 1.00 0.4569368 0.0387502 P 1 1.00 0.1936542 0.0104052 P 1 1.00 0.0835914 -0.0155420 D 2 1.00 1.3411819 0.0009034 0.4379095 -0.0071483 D 1 1.00 0.1567271 0.0054534 D 1 1.00 0.0595258 0.0020127 D 1 1.00 0.0230791 -0.0000857 F 3 1.00 0.8445587 -0.0026174 0.3153454 -0.0002409 0.1184513 0.0017392 G 1 1.00 0.1808175 -0.0005805 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sr 0 S 4 1.00 31.8879343 0.0098846 9.4301300 -0.4292237 5.6307588 1.8718426 3.3787864 -2.2401775 S 1 1.00 1.9875213 -1.0459798 S 1 1.00 1.1926297 1.5872570 S 1 1.00 0.6877236 1.0628047 S 1 1.00 0.4045433 0.1207048 S 1 1.00 0.1399804 -0.0014185 S 1 1.00 0.0823414 0.0523519 S 1 1.00 0.0416009 0.0055320 P 2 1.00 1.2481443 -0.0208349 0.6134265 0.0441633 P 1 1.00 0.2972469 -0.0117882 P 1 1.00 0.1428327 0.0034458 P 1 1.00 0.0684432 0.0121751 D 2 1.00 6.8818940 -0.0017912 2.2949967 0.0041742 D 1 1.00 0.7554207 -0.0072096 D 1 1.00 0.2467349 0.0030798 D 1 1.00 0.0803815 0.0033670 F 3 1.00 1.1408701 -0.0079217 0.3641675 0.0018987 0.1173184 0.0014617 G 1 1.00 0.5831166 -0.0019680 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Y 0 S 4 1.00 18.4228114 0.0772748 10.8369476 -0.6623447 6.3746749 2.2907103 3.7498086 -2.6367675 S 1 1.00 2.2278274 -1.2630679 S 1 1.00 1.3104867 2.1090354 S 1 1.00 0.7632421 1.0378195 S 1 1.00 0.4489659 0.0761421 S 1 1.00 0.1569050 0.0391803 S 1 1.00 0.0922971 0.0750974 S 1 1.00 0.0537548 0.0067681 P 1 1.00 1.9203007 -0.0189987 P 1 1.00 0.7990992 0.0569819 P 1 1.00 0.3478309 -0.0332631 P 1 1.00 0.1557017 0.0293924 P 1 1.00 0.0703636 0.0078524 D 1 1.00 5.7534743 -0.0019703 D 1 1.00 1.5794103 0.0085600 D 1 1.00 0.5341157 0.0058071 D 1 1.00 0.2098183 -0.0109252 D 1 1.00 0.0871171 -0.0012422 F 2 1.00 1.4562045 -0.0211924 0.4296594 0.0072121 F 1 1.00 0.1278076 0.0057355 G 1 1.00 1.2949792 -0.0069217 G 1 1.00 0.3816201 -0.0034052 G 1 1.00 0.1117575 -0.0001238 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zr 0 S 4 1.00 31.9496472 0.0195674 11.3910710 -0.5829896 6.7006298 2.5436590 3.9415468 -3.3335860 S 1 1.00 2.2841235 -1.1025801 S 1 1.00 1.3981576 2.4449632 S 1 1.00 0.8224456 0.9442535 S 1 1.00 0.4580096 0.2849803 S 1 1.00 0.1716120 0.0927324 S 1 1.00 0.0984717 0.0408062 S 1 1.00 0.0579245 0.0061353 P 1 1.00 4.1403511 0.0046965 P 1 1.00 1.8165899 -0.0261014 P 1 1.00 0.7885726 0.0484164 P 1 1.00 0.3401489 -0.0181762 P 1 1.00 0.1464135 0.0222905 D 1 1.00 2.3340737 0.0057914 D 1 1.00 1.0436609 -0.0117083 D 1 1.00 0.4601097 -0.0029746 D 1 1.00 0.2011495 -0.0048693 D 1 1.00 0.0876937 0.0011630 F 2 1.00 1.3813732 -0.0193482 0.4572625 0.0096168 F 1 1.00 0.1536990 0.0035806 G 1 1.00 1.7041213 0.0409467 G 1 1.00 0.6942669 0.0321446 G 1 1.00 0.2810797 0.0088093 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nb 0 S 4 1.00 23.6097510 0.0912480 12.9971517 -0.8368562 7.6453831 2.7528925 4.2087782 -3.5380896 S 1 1.00 2.5422363 -1.1550316 S 1 1.00 1.5561536 2.3966300 S 1 1.00 0.9153844 1.2961509 S 1 1.00 0.4653603 0.4380934 S 1 1.00 0.2045671 0.1218763 S 1 1.00 0.1112405 0.0160331 S 1 1.00 0.0687820 0.0028044 P 1 1.00 5.9462204 0.0130780 P 1 1.00 2.0624858 -0.0372894 P 1 1.00 0.7053392 0.0384440 P 1 1.00 0.2391997 0.0099773 P 1 1.00 0.0808938 0.0003522 D 1 1.00 2.7449282 0.0046132 D 1 1.00 1.1660024 -0.0368833 D 1 1.00 0.4883430 -0.0006567 D 1 1.00 0.2028178 -0.0019691 D 1 1.00 0.0840000 -0.0001161 F 2 1.00 1.3761326 -0.0164750 0.6115734 0.0087170 F 1 1.00 0.2755593 0.0013529 G 1 1.00 1.8119518 0.0174156 G 1 1.00 0.6678930 0.0089653 G 1 1.00 0.2446494 0.0024517 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mo 0 S 4 1.00 22.6901662 0.1949917 13.6509970 -1.4097522 8.3560478 3.9693529 4.9153221 -3.9889833 S 1 1.00 3.0020634 -1.8916027 S 1 1.00 1.7008034 2.8537224 S 1 1.00 1.0004726 1.3330890 S 1 1.00 0.5585539 0.5294105 S 1 1.00 0.2467601 0.1825446 S 1 1.00 0.1197869 0.0350951 S 1 1.00 0.0704629 0.0030547 P 1 1.00 1.7973997 -0.0280976 P 1 1.00 0.8392010 0.0586922 P 1 1.00 0.3863176 -0.0142975 P 1 1.00 0.1763512 0.0101649 P 1 1.00 0.0802794 0.0001163 D 1 1.00 2.5392437 0.0080985 D 1 1.00 1.1855659 -0.0103385 D 1 1.00 0.5457631 -0.0056162 D 1 1.00 0.2491370 -0.0102279 D 1 1.00 0.1134133 -0.0016306 F 2 1.00 1.7005722 -0.0210507 0.7055475 0.0101358 F 1 1.00 0.2986974 0.0029125 G 1 1.00 2.0378148 0.0090181 G 1 1.00 0.7511470 0.0014579 G 1 1.00 0.2751454 0.0008835 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tc 0 S 4 1.00 24.8047177 0.1969662 14.8842890 -1.3943496 8.7554639 4.4802534 5.2537931 -4.9671050 S 1 1.00 3.0753955 -1.8426465 S 1 1.00 1.7821012 3.4225978 S 1 1.00 1.0482948 1.2785008 S 1 1.00 0.5837533 0.6932854 S 1 1.00 0.2253937 0.1894790 S 1 1.00 0.1255127 0.0020034 S 1 1.00 0.0738310 0.0098414 P 1 1.00 7.6664708 0.0114058 P 1 1.00 2.6591660 -0.0353321 P 1 1.00 0.9093949 0.0508359 P 1 1.00 0.3084006 -0.0059814 P 1 1.00 0.1042965 0.0023174 D 1 1.00 5.6542827 -0.0077142 D 1 1.00 2.3987947 0.0119366 D 1 1.00 1.0009673 0.0293466 D 1 1.00 0.4136089 0.0093865 D 1 1.00 0.1703531 0.0019693 F 2 1.00 1.5866517 -0.0186055 0.6286164 0.0125267 F 1 1.00 0.2618564 -0.0001327 G 1 1.00 2.2280694 0.0331682 G 1 1.00 0.8126598 0.0129781 G 1 1.00 0.2951546 0.0029686 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ru 0 S 4 1.00 26.6762856 0.2165048 15.6919322 -1.6924857 9.5102427 5.1491315 5.5942603 -5.8321471 S 1 1.00 3.2101693 -1.6589959 S 1 1.00 1.8788006 3.7136026 S 1 1.00 1.1051768 1.5250798 S 1 1.00 0.5884287 0.7380653 S 1 1.00 0.2485272 0.1692541 S 1 1.00 0.1323232 0.0214899 S 1 1.00 0.0778372 0.0047811 P 1 1.00 8.7134989 0.0113560 P 1 1.00 2.8784139 -0.0343923 P 1 1.00 0.9374995 0.0488087 P 1 1.00 0.3027920 -0.0027843 P 1 1.00 0.0975236 -0.0016201 D 1 1.00 2.2115508 0.0078913 D 1 1.00 1.0869127 -0.0041759 D 1 1.00 0.5266832 0.0029830 D 1 1.00 0.2530812 -0.0066125 D 1 1.00 0.1212725 -0.0003084 F 2 1.00 1.7397365 -0.0181947 0.7482841 0.0122301 F 1 1.00 0.3542304 -0.0007698 G 1 1.00 2.5071456 0.0729714 G 1 1.00 0.9241443 0.0347206 G 1 1.00 0.3385144 0.0042387 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rh 0 S 4 1.00 29.3101190 0.2308387 17.2412460 -1.6855742 10.1419091 5.4619560 5.9658287 -6.5704893 S 1 1.00 3.3723789 -1.5692224 S 1 1.00 1.9837523 4.1042386 S 1 1.00 1.1496062 1.6157725 S 1 1.00 0.6728683 0.7715724 S 1 1.00 0.3958049 0.1915225 S 1 1.00 0.2282225 0.1354333 S 1 1.00 0.0907871 0.0031274 P 1 1.00 4.4734721 -0.0001018 P 1 1.00 2.1985809 -0.0346250 P 1 1.00 1.0653622 0.0806528 P 1 1.00 0.5119266 -0.0171196 P 1 1.00 0.2453071 -0.0152897 D 1 1.00 6.5749622 0.0235711 D 1 1.00 2.8104159 -0.0567584 D 1 1.00 1.2629928 -0.0593122 D 1 1.00 0.5856334 0.0099826 D 1 1.00 0.2744598 0.0050638 F 2 1.00 1.7971363 -0.0240558 0.7726280 0.0164170 F 1 1.00 0.3300935 0.0041275 G 1 1.00 7.0667397 0.0081334 G 1 1.00 2.4807901 0.0572796 G 1 1.00 0.8654422 0.0167799 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pd 0 S 4 1.00 51.0211803 0.0538811 17.6543867 -1.3608599 10.3849330 5.9322863 6.2315704 -7.8659686 S 1 1.00 3.6656295 -1.3215872 S 1 1.00 2.1995933 4.1735311 S 1 1.00 1.2683839 2.2689133 S 1 1.00 0.7461081 0.6712480 S 1 1.00 0.4477087 0.3367069 S 1 1.00 0.2581689 0.0896295 S 1 1.00 0.1518640 0.0380638 P 1 1.00 5.6999676 0.0141426 P 1 1.00 2.5155374 -0.0569343 P 1 1.00 1.1229524 0.0732647 P 1 1.00 0.5047808 -0.0021359 P 1 1.00 0.2274325 -0.0233875 D 1 1.00 3.8006002 0.0012299 D 1 1.00 1.5882692 -0.0485992 D 1 1.00 0.6550157 -0.0041355 D 1 1.00 0.2680210 0.0031650 D 1 1.00 0.1093843 -0.0006315 F 2 1.00 2.0106185 -0.0150205 0.8268460 0.0105330 F 1 1.00 0.3451253 0.0027275 G 1 1.00 7.5375072 0.0047006 G 1 1.00 2.7664349 0.0340131 G 1 1.00 1.0133462 0.0097463 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ag 0 S 4 1.00 33.0003921 0.2038586 19.4119948 -1.6877257 11.0829946 6.6111686 6.5194084 -9.3277547 S 1 1.00 3.7221609 -0.4582552 S 1 1.00 2.2558505 4.4241274 S 1 1.00 1.3269709 2.3916529 S 1 1.00 0.7982463 0.7922029 S 1 1.00 0.3973142 0.3672976 S 1 1.00 0.1459674 0.0505674 S 1 1.00 0.0619668 0.0003115 P 1 1.00 8.6302966 0.0181446 P 1 1.00 2.6201449 -0.0579345 P 1 1.00 0.8433914 0.0710520 P 1 1.00 0.2816572 -0.0287439 P 1 1.00 0.0952523 -0.0047699 D 1 1.00 7.2207512 -0.0100289 D 1 1.00 3.2511233 0.0337244 D 1 1.00 1.4866000 -0.0143934 D 1 1.00 0.6861688 -0.0134013 D 1 1.00 0.3177130 0.0001632 F 2 1.00 4.3005188 -0.0015244 1.6452068 -0.0021536 F 1 1.00 0.6333305 0.0034774 G 1 1.00 4.3915496 0.0028464 G 1 1.00 2.0620255 0.0033503 G 1 1.00 0.9729182 -0.0008695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cd 0 S 4 1.00 51.9694461 0.0883266 20.2189912 -1.7697622 11.8935239 7.5473655 7.1368136 -10.1983309 S 1 1.00 4.0343163 -1.0927616 S 1 1.00 2.4208270 5.3174660 S 1 1.00 1.4240158 2.6936134 S 1 1.00 0.7450006 0.8771888 S 1 1.00 0.2949185 0.1850001 S 1 1.00 0.1704979 0.0405807 S 1 1.00 0.1002929 0.0268722 P 1 1.00 1.8931176 -0.0250445 P 1 1.00 0.8838914 0.0320446 P 1 1.00 0.4068903 -0.0152044 P 1 1.00 0.1857425 0.0150557 P 1 1.00 0.0845546 0.0034040 D 1 1.00 8.6400749 -0.0050684 D 1 1.00 3.0268264 0.0281445 D 1 1.00 1.0897690 -0.0279352 D 1 1.00 0.3989943 0.0110911 D 1 1.00 0.1469111 0.0058711 F 2 1.00 3.2884486 0.0037392 1.3487599 -0.0029125 F 1 1.00 0.5670248 0.0011575 G 1 1.00 5.9447998 0.0006741 G 1 1.00 2.0610067 0.0012980 G 1 1.00 0.7189977 -0.0009113 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** In 0 S 4 1.00 49.9211080 0.1736250 29.3653568 -0.8112730 11.7138181 6.3143059 6.8904810 -12.3674999 S 1 1.00 4.0937562 1.8377240 S 1 1.00 2.4080918 5.2955492 S 1 1.00 1.4815213 2.5377656 S 1 1.00 0.7966937 0.7816533 S 1 1.00 0.2883217 0.2330778 S 1 1.00 0.1696010 0.0610977 S 1 1.00 0.0856835 0.0154366 P 2 1.00 3.7832538 1.0 1.3534047 1.0 P 1 1.00 0.5058912 0.0168893 P 1 1.00 0.1943310 0.0376631 P 1 1.00 0.0753446 0.0026298 D 3 1.00 9.5381158 -0.0036902 3.3034566 0.0200371 1.1799064 -0.0213596 D 1 1.00 0.4294894 0.0160099 D 1 1.00 0.1573383 0.0057634 F 2 1.00 1.1653200 -0.0017274 0.3487082 0.0022936 F 1 1.00 0.1039500 0.0005247 G 1 1.00 0.6332593 -0.0007994 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sn 0 S 4 1.00 31.2387916 -0.4647563 19.1218880 0.7746856 11.2481691 4.9426802 6.8852289 -13.7382140 S 1 1.00 4.1524054 4.5680214 S 1 1.00 2.2894704 5.7429605 S 1 1.00 1.3467473 2.0193063 S 1 1.00 0.5371532 0.3276598 S 1 1.00 0.2741191 0.2086801 S 1 1.00 0.1612465 0.0989278 S 1 1.00 0.0782836 0.0102271 P 2 1.00 4.2249132 1.0 1.5867453 1.0 P 1 1.00 0.5870916 0.0256092 P 1 1.00 0.2153060 0.0322861 P 1 1.00 0.0787283 0.0016698 D 3 1.00 3.1923180 -0.0186449 1.3067780 0.0245523 0.5384098 -0.0179147 D 1 1.00 0.2227010 -0.0124363 D 1 1.00 0.0922357 -0.0007457 F 2 1.00 1.4966252 -0.0014873 0.6167066 0.0017655 F 1 1.00 0.2536500 0.0025646 G 1 1.00 0.5747157 -0.0024205 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sb 0 S 4 1.00 57.7143676 0.2216592 33.9496271 -0.9373366 13.1424655 7.5699431 7.7308618 -15.5941282 S 1 1.00 4.6853613 2.9492367 S 1 1.00 2.7560948 6.8939008 S 1 1.00 1.6703571 2.8356894 S 1 1.00 0.8567648 0.2973843 S 1 1.00 0.3459747 0.4399703 S 1 1.00 0.1941107 0.1407647 S 1 1.00 0.1141828 0.0306082 P 2 1.00 4.8928790 0.0161202 1.7252227 -0.0430711 P 1 1.00 0.6206252 0.0346402 P 1 1.00 0.2260065 0.0211668 P 1 1.00 0.0826410 0.0018079 D 3 1.00 3.1261744 0.0079150 1.3258246 -0.0129211 0.5750726 0.0118939 D 1 1.00 0.2528859 -0.0085159 D 1 1.00 0.1117206 -0.0016314 F 2 1.00 1.8404045 0.0032631 0.9629380 -0.0072133 F 1 1.00 0.5029600 0.0087065 G 1 1.00 0.7040401 -0.0033090 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Te 0 S 4 1.00 45.8923171 0.2824062 25.9421266 -2.6481348 15.2600740 10.3488865 8.9765139 -15.0383635 S 1 1.00 5.2803021 -1.1878378 S 1 1.00 3.1684917 9.4677160 S 1 1.00 1.8638186 2.9347566 S 1 1.00 1.1184008 0.2761735 S 1 1.00 0.3869899 0.6025633 S 1 1.00 0.2276411 0.1700390 S 1 1.00 0.1339065 0.0616018 P 2 1.00 5.5689637 0.0192092 2.0332966 -0.0471192 P 1 1.00 0.7319547 0.0394711 P 1 1.00 0.2612903 0.0128218 P 1 1.00 0.0930153 0.0011498 D 3 1.00 4.1438402 0.0169742 1.6316912 -0.0193454 0.6537365 0.0174281 D 1 1.00 0.2646969 0.0186739 D 1 1.00 0.1075556 0.0018136 F 2 1.00 1.7885159 -0.0030102 0.7768242 0.0046119 F 1 1.00 0.3367900 0.0038150 G 1 1.00 0.7345132 -0.0041990 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** I 0 S 4 1.00 129.9537471 0.0331547 25.6994960 -2.2540948 15.6359930 10.9929981 9.2032587 -17.9755829 S 1 1.00 5.4136814 1.3660383 S 1 1.00 3.1529885 10.6040521 S 1 1.00 1.8546991 1.8140037 S 1 1.00 0.6481820 0.2070696 S 1 1.00 0.3812835 0.7208308 S 1 1.00 0.2220638 0.1550170 S 1 1.00 0.1306257 0.0479420 P 2 1.00 6.3414007 0.0175949 2.2502515 -0.0450366 P 1 1.00 0.7853950 0.0437747 P 1 1.00 0.2714491 0.0026449 P 1 1.00 0.0935145 -0.0009715 D 3 1.00 14.1399698 0.0037566 5.2162306 -0.0186363 1.9554103 0.0143662 D 1 1.00 0.7402137 -0.0132379 D 1 1.00 0.2811242 -0.0194808 F 2 1.00 1.8878261 -0.0038611 0.7736294 0.0075270 F 1 1.00 0.3166600 0.0033025 G 1 1.00 0.9097867 -0.0028599 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Xe 0 S 4 1.00 50.8073424 0.5191416 29.8866712 -3.6511464 17.5803943 12.5652412 10.3414081 -17.1144379 S 1 1.00 6.0831811 -2.8948770 S 1 1.00 3.5783417 13.6089205 S 1 1.00 2.1049068 1.7498122 S 1 1.00 0.7283414 0.2203818 S 1 1.00 0.4284361 0.8932188 S 1 1.00 0.2520212 0.2312029 S 1 1.00 0.1482478 0.0509501 P 2 1.00 7.17 0.0175949 2.54 -0.0450366 P 1 1.00 0.89 1.0 P 1 1.00 0.31 1.0 P 1 1.00 0.11 1.0 D 3 1.00 15.98 0.0037566 5.89 -0.0186363 2.21 0.0143662 D 1 1.00 0.84 1.0 D 1 1.00 0.32 1.0 F 2 1.00 2.13 -0.0038611 0.87 0.0075270 F 1 1.00 0.36 1.0 G 1 1.00 1.03 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cs 0 S 4 1.00 16.5325652 -0.0169720 9.7250381 0.1460652 5.7344868 -0.6702244 3.3315825 1.7636965 S 1 1.00 1.9992444 -1.6178066 S 1 1.00 1.1528537 -0.9975717 S 1 1.00 0.6849307 1.2318250 S 1 1.00 0.4029004 0.6410558 S 1 1.00 0.2297292 0.1327203 S 1 1.00 0.0489643 0.0092818 S 1 1.00 0.0274712 -0.0006899 P 2 1.00 2.5056618 0.0117986 0.8678690 -0.0355306 P 1 1.00 0.2966131 0.0475536 P 1 1.00 0.1005740 -0.0065267 P 1 1.00 0.0340126 -0.0019562 D 2 1.00 1.1521088 0.0016446 0.4611706 -0.0096583 D 1 1.00 0.1881060 0.0032943 D 1 1.00 0.0776108 0.0025833 D 1 1.00 0.0321450 0.0001444 F 3 1.00 0.6157554 -0.0045421 0.2296413 0.0003306 0.0867322 0.0007464 G 1 1.00 0.2855416 -0.0009947 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ba 0 S 4 1.00 17.6467454 -0.2043885 10.8570096 0.9988078 6.5148441 -2.6422189 3.8322611 4.5348196 S 1 1.00 2.2995820 -3.5333857 S 1 1.00 1.2999136 -0.7745134 S 1 1.00 0.7800246 1.2728578 S 1 1.00 0.4588380 0.9855216 S 1 1.00 0.0933926 0.0219396 S 1 1.00 0.0549368 0.0240349 S 1 1.00 0.0194505 0.0008734 P 2 1.00 3.3090543 0.0084477 1.2476719 -0.0279101 P 1 1.00 0.4630816 0.0352309 P 1 1.00 0.1702794 0.0029967 P 1 1.00 0.0624200 0.0168317 D 2 1.00 1.3764634 0.0029492 0.6669676 -0.0080408 D 1 1.00 0.3208320 0.0034124 D 1 1.00 0.1536602 -0.0047668 D 1 1.00 0.0734882 -0.0005866 F 3 1.00 2.0118372 0.0046272 0.9229160 -0.0111932 0.4226647 0.0000323 G 1 1.00 0.5296055 -0.0028225 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** La 0 S 4 1.00 17.6099386 -0.0360198 10.3587871 0.2868368 6.0934040 -1.2729320 3.5843552 3.3276739 S 1 1.00 2.1084442 -3.8722091 S 1 1.00 0.7368611 1.7684916 S 1 1.00 0.4334477 0.4497990 S 1 1.00 0.2524448 0.0822052 S 1 1.00 0.1484969 0.0291853 S 1 1.00 0.0873511 0.0442031 S 1 1.00 0.0513830 0.0098434 P 1 1.00 4.2941634 0.0118889 P 1 1.00 1.5678515 -0.0340976 P 1 1.00 0.5644018 0.0424354 P 1 1.00 0.2014779 0.0042923 P 1 1.00 0.0717230 0.0107286 D 1 1.00 1.3700039 0.0051491 D 1 1.00 0.7087546 -0.0049203 D 1 1.00 0.3615157 -0.0068229 D 1 1.00 0.1828580 -0.0113111 D 1 1.00 0.0922343 -0.0036977 F 2 1.00 0.9957125 -0.0092472 0.4731394 -0.0027479 F 1 1.00 0.2234196 0.0040615 G 1 1.00 1.6277423 0.0013551 G 1 1.00 0.5999926 0.0123505 G 1 1.00 0.2197775 0.0046045 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hf 0 S 4 1.00 22.7379198 0.3386767 13.9893113 -1.8152067 8.3944093 4.0726485 4.9378877 -3.1262643 S 1 1.00 2.8474069 -2.2962445 S 1 1.00 1.7086116 2.1211369 S 1 1.00 1.0050656 1.6206345 S 1 1.00 0.5090252 0.2149525 S 1 1.00 0.2005007 0.1244491 S 1 1.00 0.1203369 0.0588904 S 1 1.00 0.0707864 0.0196081 P 1 1.00 8.6876159 0.0044404 P 1 1.00 2.9520544 -0.0177117 P 1 1.00 0.9882283 0.0337688 P 1 1.00 0.3279003 -0.0133848 P 1 1.00 0.1084804 0.0329225 D 1 1.00 5.3853247 -0.0078752 D 1 1.00 1.8910042 0.0251620 D 1 1.00 0.7054322 -0.0162403 D 1 1.00 0.2733923 -0.0096680 D 1 1.00 0.1073454 0.0033310 F 2 1.00 1.5856277 -0.0163882 0.5025690 0.0070772 F 1 1.00 0.1806953 0.0004404 G 1 1.00 1.5143193 -0.0150935 G 1 1.00 0.6169406 -0.0141241 G 1 1.00 0.2497735 -0.0025013 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ta 0 S 4 1.00 22.8527132 0.3259813 13.7139915 -2.0490751 8.4118450 4.8778884 5.2011925 -3.6263453 S 1 1.00 2.9545148 -2.6165030 S 1 1.00 1.8085175 2.1737443 S 1 1.00 1.0638338 1.6708589 S 1 1.00 0.5459089 0.5223169 S 1 1.00 0.2367153 0.1950698 S 1 1.00 0.1273732 0.0434717 S 1 1.00 0.0749254 0.0028228 P 1 1.00 4.9406412 0.0186019 P 1 1.00 1.8988299 -0.0516289 P 1 1.00 0.7195251 0.0482579 P 1 1.00 0.2703718 -0.0021739 P 1 1.00 0.1013138 0.0038548 D 1 1.00 2.7629851 0.0070240 D 1 1.00 1.1049374 -0.0353551 D 1 1.00 0.4659311 0.0028396 D 1 1.00 0.2031096 -0.0005468 D 1 1.00 0.0895480 -0.0009639 F 2 1.00 1.1163028 -0.0135587 0.4585788 0.0111379 F 1 1.00 0.1960556 0.0002303 G 1 1.00 1.4844387 0.0158316 G 1 1.00 0.5603502 0.0076635 G 1 1.00 0.2110499 0.0021677 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** W 0 S 4 1.00 23.3623178 0.4033255 14.3384253 -2.2969338 8.6473457 5.4965831 5.2932130 -4.3250365 S 1 1.00 3.1136546 -2.5431511 S 1 1.00 1.7817313 2.6046978 S 1 1.00 1.0773891 1.4503417 S 1 1.00 0.6337583 0.4700192 S 1 1.00 0.3727990 0.2286580 S 1 1.00 0.2192935 0.1647729 S 1 1.00 0.1080597 0.0280397 P 1 1.00 1.7902753 -0.0284183 P 1 1.00 0.8321368 0.0614570 P 1 1.00 0.3852473 -0.0276493 P 1 1.00 0.1779303 0.0276737 P 1 1.00 0.0821137 0.0011607 D 1 1.00 2.4029601 0.0110485 D 1 1.00 1.1219355 -0.0169485 D 1 1.00 0.5164715 -0.0056947 D 1 1.00 0.2357655 -0.0124397 D 1 1.00 0.1073263 -0.0014511 F 2 1.00 1.4801525 -0.0249226 0.6352033 0.0149743 F 1 1.00 0.2766107 0.0029713 G 1 1.00 1.6963435 0.0104289 G 1 1.00 0.6692890 0.0028665 G 1 1.00 0.2671445 0.0018391 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Re 0 S 4 1.00 25.3049480 0.4805131 15.2611343 -2.6865851 9.3416450 5.8254490 5.4950851 -4.3673994 S 1 1.00 3.1062758 -3.3092765 S 1 1.00 1.9014134 3.4285862 S 1 1.00 1.1184785 1.5101625 S 1 1.00 0.5851929 0.6972014 S 1 1.00 0.2559532 0.2231023 S 1 1.00 0.1339158 0.0426337 S 1 1.00 0.0787740 0.0208274 P 1 1.00 2.2033341 -0.0420046 P 1 1.00 1.0225949 0.1026822 P 1 1.00 0.4813040 -0.0514707 P 1 1.00 0.2284716 0.0024308 P 1 1.00 0.1087638 0.0204922 D 1 1.00 6.4096346 -0.0075077 D 1 1.00 2.3402359 0.0228025 D 1 1.00 0.8424480 -0.0144468 D 1 1.00 0.3007337 -0.0132026 D 1 1.00 0.1070565 0.0005463 F 2 1.00 5.9179950 0.0027189 1.9083953 -0.0176365 F 1 1.00 0.6243117 0.0094236 G 1 1.00 1.8573388 0.0041593 G 1 1.00 0.8348138 -0.0021146 G 1 1.00 0.3813500 0.0005980 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Os 0 S 4 1.00 26.0004809 0.4711836 15.9154135 -2.4793345 9.3620077 5.8099433 5.3039968 -5.3265065 S 1 1.00 3.1130468 -2.5947463 S 1 1.00 1.9055581 3.5118664 S 1 1.00 1.1209165 1.5682106 S 1 1.00 0.5864575 0.8187971 S 1 1.00 0.2565159 0.2727158 S 1 1.00 0.1342077 0.0326954 S 1 1.00 0.0789457 0.0010249 P 1 1.00 9.5838254 0.0170831 P 1 1.00 3.1659172 -0.0445201 P 1 1.00 1.0311393 0.0620311 P 1 1.00 0.3330356 -0.0153384 P 1 1.00 0.1072645 0.0023930 D 1 1.00 8.0476299 0.0036460 D 1 1.00 2.3090979 -0.0121265 D 1 1.00 0.7062430 0.0121501 D 1 1.00 0.2249058 0.0042197 D 1 1.00 0.0726195 -0.0000666 F 2 1.00 1.6056776 -0.0197608 0.5636757 0.0153960 F 1 1.00 0.1966425 0.0002588 G 1 1.00 1.9148331 0.0690279 G 1 1.00 0.7411062 0.0285502 G 1 1.00 0.2850409 0.0025849 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ir 0 S 4 1.00 26.6307757 0.5177215 16.0607263 -2.9928774 9.8310912 6.7312034 5.7829947 -5.3059791 S 1 1.00 3.2690260 -3.7224154 S 1 1.00 2.0010361 4.0557144 S 1 1.00 1.1770800 1.6057191 S 1 1.00 0.6490030 1.1003734 S 1 1.00 0.2810451 0.3067754 S 1 1.00 0.1409322 0.0240663 S 1 1.00 0.0829013 -0.0011294 P 1 1.00 8.1966999 0.0218374 P 1 1.00 3.0002158 -0.0600483 P 1 1.00 1.0827372 0.0802816 P 1 1.00 0.3874799 -0.0256075 P 1 1.00 0.1382825 0.0030556 D 1 1.00 3.9845055 0.0159746 D 1 1.00 1.4679208 -0.0885892 D 1 1.00 0.5748278 0.0114514 D 1 1.00 0.2339323 -0.0006577 D 1 1.00 0.0964630 -0.0007168 F 2 1.00 1.5804788 -0.0166654 0.5284091 0.0154318 F 1 1.00 0.1755614 -0.0007255 G 1 1.00 2.0107759 0.0476884 G 1 1.00 0.7782394 0.0157387 G 1 1.00 0.2993228 0.0022449 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pt 0 S 4 1.00 27.3032355 0.4254407 16.0607263 -2.8743600 9.7344766 7.4335236 5.7829947 -6.8140678 S 1 1.00 3.4017615 -2.9580148 S 1 1.00 2.0208964 4.1765425 S 1 1.00 1.1311508 1.8607076 S 1 1.00 0.6653828 0.8189852 S 1 1.00 0.3914016 0.3621985 S 1 1.00 0.2302363 0.1005450 S 1 1.00 0.1126025 0.0131958 P 1 1.00 6.1685356 0.0264002 P 1 1.00 2.7429261 -0.0836981 P 1 1.00 1.2025503 0.1053993 P 1 1.00 0.5228149 -0.0362309 P 1 1.00 0.2266651 0.0190001 D 1 1.00 3.0954010 0.0146421 D 1 1.00 1.3785036 -0.0540360 D 1 1.00 0.6220505 0.0043368 D 1 1.00 0.2829541 -0.0188703 D 1 1.00 0.1290536 -0.0013434 F 2 1.00 1.6832598 -0.0198753 0.7163718 0.0180265 F 1 1.00 0.3083391 -0.0047508 G 1 1.00 2.1558237 0.0318404 G 1 1.00 0.8343779 0.0085873 G 1 1.00 0.3209146 0.0028695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Au 0 S 4 1.00 28.2452505 0.4467851 16.5778354 -3.0662858 10.1476241 7.7959203 5.9691905 -7.0482833 S 1 1.00 3.6538607 -3.2757558 S 1 1.00 2.1445411 4.1629636 S 1 1.00 1.2614947 2.2725427 S 1 1.00 0.7146933 0.9834560 S 1 1.00 0.4204078 0.3795078 S 1 1.00 0.2199551 0.1545322 S 1 1.00 0.0962081 0.0097466 P 1 1.00 7.5722886 0.0189551 P 1 1.00 2.6998544 -0.0609335 P 1 1.00 0.9635729 0.0823214 P 1 1.00 0.3441024 -0.0380237 P 1 1.00 0.1229071 -0.0058157 D 1 1.00 6.8027810 -0.0159795 D 1 1.00 2.9625600 0.0464398 D 1 1.00 1.3082794 -0.0265724 D 1 1.00 0.5826481 -0.0166250 D 1 1.00 0.2602216 -0.0055737 F 2 1.00 1.9754530 -0.0124600 0.8157566 0.0106630 F 1 1.00 0.3408128 0.0015514 G 1 1.00 2.3463119 0.0098587 G 1 1.00 0.8956940 0.0008294 G 1 1.00 0.3442127 0.0002724 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hg 0 S 4 1.00 27.8729499 0.3331174 16.3958524 -2.5730499 9.6446188 8.4196819 5.6733050 -10.6735979 S 1 1.00 1.9630812 4.2385175 S 1 1.00 1.1547536 2.1493341 S 1 1.00 0.6792668 0.6605303 S 1 1.00 0.3995687 0.3641900 S 1 1.00 0.2350404 0.1092528 S 1 1.00 0.1382591 0.0400156 S 1 1.00 0.0813289 0.0037425 P 1 1.00 1.6943070 -0.0184145 P 1 1.00 0.8362763 0.0260387 P 1 1.00 0.4059931 -0.0189702 P 1 1.00 0.1951779 0.0188931 P 1 1.00 0.0935262 0.0025395 D 1 1.00 8.3848824 -0.0084800 D 1 1.00 2.9083518 0.0300474 D 1 1.00 0.9946128 -0.0293901 D 1 1.00 0.3373002 0.0089540 D 1 1.00 0.1140699 0.0017339 F 2 1.00 3.7826413 0.0014967 0.8757371 -0.0000768 F 1 1.00 0.2037884 -0.0006129 G 1 1.00 5.1623898 0.0003994 G 1 1.00 1.9992876 0.0033125 G 1 1.00 0.7792167 -0.0013159 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tl 0 S 4 1.00 28.5237942 0.5451875 16.9909666 -3.7517060 10.2982993 10.5302531 6.1795851 -11.2564261 S 1 1.00 3.6350500 -1.9626116 S 1 1.00 2.1812437 5.5760147 S 1 1.00 1.2578027 2.2023740 S 1 1.00 0.7398839 0.8787837 S 1 1.00 0.4541143 0.2896401 S 1 1.00 0.2357894 0.2238820 S 1 1.00 0.0866223 0.0146728 P 2 1.00 3.1078607 1.0 1.2541619 1.0 P 1 1.00 0.4990026 0.0316199 P 1 1.00 0.1968827 0.0331157 P 1 1.00 0.0774648 0.0011608 D 1 1.00 6.8126425 -0.0043372 D 3 1.00 2.6804781 0.0216744 1.0546514 -0.0246906 0.4149594 0.0145071 D 1 1.00 0.1632685 0.0064427 F 2 1.00 1.0581890 -0.0008685 0.4302107 -0.0012987 F 1 1.00 0.1747600 0.0013458 G 1 1.00 0.5623024 -0.0007528 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pb 0 S 4 1.00 29.5485529 0.7353872 18.1581268 -4.3747100 10.9509655 11.7080215 6.7033046 -11.4066284 S 1 1.00 3.9431203 -3.9493257 S 1 1.00 2.4167925 6.8862889 S 1 1.00 1.3325968 2.6098502 S 1 1.00 0.7327981 0.8901670 S 1 1.00 0.3018818 0.3647306 S 1 1.00 0.1633603 0.0578416 S 1 1.00 0.0960943 0.0300960 P 2 1.00 9.9012410 1.0 3.9873925 1.0 P 1 1.00 1.5850638 -0.0680275 P 1 1.00 0.6252510 0.0297323 P 1 1.00 0.2460090 0.0343536 D 3 1.00 2.5385939 -0.0187104 1.1178518 0.0268522 0.5013434 -0.0164630 D 1 1.00 0.2273702 -0.0114406 D 1 1.00 0.1035045 -0.0018401 F 2 1.00 1.2755120 0.0006869 0.5727848 -0.0030805 F 1 1.00 0.2584277 0.0032450 G 1 1.00 0.5880719 -0.0022264 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Bi 0 S 4 1.00 51.8020205 -0.2855255 32.1121772 1.5761605 19.0788827 -5.7114949 11.3351005 13.6149056 S 1 1.00 6.6677060 -15.1911297 S 1 1.00 2.1778861 6.9883162 S 1 1.00 1.1696389 1.8934141 S 1 1.00 0.5448910 0.4982552 S 1 1.00 0.2762376 0.3268082 S 1 1.00 0.1624927 0.0964518 S 1 1.00 0.0881553 0.0131968 P 2 1.00 3.8557206 0.0289384 1.5122274 -0.0641238 P 1 1.00 0.5833643 0.0499577 P 1 1.00 0.2228465 0.0150693 P 1 1.00 0.0848520 0.0006925 D 3 1.00 2.4355837 0.0063489 1.1371674 -0.0112341 0.5234833 0.0096554 D 1 1.00 0.2389664 -0.0092493 D 1 1.00 0.1087834 -0.0011776 F 2 1.00 1.4889569 0.0010265 0.7030956 -0.0030812 F 1 1.00 0.3321300 0.0042284 G 1 1.00 0.6087002 -0.0028321 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Po 0 S 4 1.00 31.3175589 0.7608235 19.1251422 -4.9725625 11.5341618 14.6710182 7.0602907 -16.7007606 S 1 1.00 4.1531121 -1.0134009 S 1 1.00 2.4430070 8.1406266 S 1 1.00 1.4370629 1.6385569 S 1 1.00 0.7805294 0.8796028 S 1 1.00 0.3329869 0.5581481 S 1 1.00 0.1720601 0.1310083 S 1 1.00 0.1012118 0.0195393 P 2 1.00 5.0763703 0.0240603 1.8637706 -0.0504364 P 1 1.00 0.6746659 0.0429801 P 1 1.00 0.2421813 0.0028049 P 1 1.00 0.0866931 0.0000694 D 3 1.00 3.1636527 0.0144840 1.3438700 -0.0171571 0.5628372 0.0149380 D 1 1.00 0.2337566 0.0151916 D 1 1.00 0.0968137 0.0014631 F 2 1.00 1.5891020 0.0023563 0.8314513 -0.0059191 F 1 1.00 0.4345900 0.0069739 G 1 1.00 0.6841917 -0.0034581 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** At 0 S 4 1.00 58.2038317 -0.1848414 34.0669993 1.3286913 20.0394108 -6.1129447 12.1767940 15.6815457 S 1 1.00 7.1628198 -18.3107100 S 1 1.00 2.5537111 8.5932950 S 1 1.00 1.5021830 2.0720593 S 1 1.00 0.5816041 0.6620779 S 1 1.00 0.3057567 0.5336767 S 1 1.00 0.1798569 0.1184714 S 1 1.00 0.0998997 0.0185245 P 2 1.00 4.9506786 0.0303578 1.8979309 -0.0665855 P 1 1.00 0.7173865 0.0601145 P 1 1.00 0.2688942 -0.0026528 P 1 1.00 0.1005083 -0.0008925 D 3 1.00 10.1118169 0.0067863 4.0805739 -0.0229907 1.6235678 0.0185183 D 1 1.00 0.6405826 -0.0148890 D 1 1.00 0.2520414 -0.0187209 F 2 1.00 1.5362787 -0.0014670 0.7613943 0.0002276 F 1 1.00 0.3770300 0.0059035 G 1 1.00 0.8223522 -0.0028128 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rn 0 S 4 1.00 97.321724100 -0.61104100000E-01 57.248071400 0.22763530000 19.809020100 -3.3477431000 11.652364500 14.352506000 S 1 1.00 6.8543318000 -22.892717100 S 1 1.00 4.0319598000 6.6716344000 S 1 1.00 2.3717410000 7.2744033000 S 1 1.00 1.3951417000 1.0544772000 S 1 1.00 0.48274800000 0.96236290000 S 1 1.00 0.28396940000 0.35089580000 S 1 1.00 0.16704080000 0.12826190000 P 2 1.00 4.9506786000 0.30357800000E-01 1.8979309000 -0.66585500000E-01 P 1 1.00 0.71738650000 1.0000000000 P 1 1.00 0.26889420000 1.0000000000 P 1 1.00 0.10050830000 1.0000000000 D 3 1.00 10.111816900 0.67863000000E-02 4.0805739000 -0.22990700000E-01 1.6235678000 0.18518300000E-01 D 1 1.00 0.64058260000 1.0000000000 D 1 1.00 0.25204140000 1.0000000000 F 2 1.00 1.5362787000 -0.14670000000E-02 0.76139430000 0.22760000000E-03 F 1 1.00 0.37703000000 1.0000000000 G 1 1.00 0.82235220000 1.0000000000 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ce 0 S 5 1.00 21705.523200 0.12221900000E-01 5426.3808000 -0.68017900000E-01 2713.1904000 0.15977510000 1356.5952000 -0.22893450000 678.29760000 0.25093200000 S 1 1.00 339.14880000 -0.20203880000 S 1 1.00 84.787200000 0.73144530000 S 1 1.00 42.393600000 -3.7509477000 S 1 1.00 21.196800000 14.557813800 S 1 1.00 10.598400000 -31.760738100 S 1 1.00 5.2992000000 23.432584500 S 1 1.00 2.6496000000 2.6441349000 S 1 1.00 1.3248000000 -0.27892680000 S 1 1.00 0.66240000000 2.1010026000 S 1 1.00 0.33120000000 0.99219300000E-01 S 1 1.00 0.16560000000 0.90115600000E-01 S 1 1.00 0.82800000000E-01 0.51229200000E-01 S 1 1.00 0.41400000000E-01 0.21897000000E-02 P 1 1.00 7.3456654000 -0.54815000000E-02 P 1 1.00 3.1261525000 0.39383900000E-01 P 1 1.00 1.3852224000 -0.81807900000E-01 P 1 1.00 0.63946810000 0.79116900000E-01 P 1 1.00 0.30428950000 -0.79296000000E-02 P 1 1.00 0.14605980000 0.28048000000E-02 P 1 1.00 0.72689500000E-01 0.79050000000E-03 D 1 1.00 6.0694867000 0.21013200000E-01 D 1 1.00 3.0455490000 0.79095600000E-01 D 1 1.00 1.5298895000 0.17762600000E-01 D 1 1.00 0.76912750000 -0.30402000000E-02 D 1 1.00 0.38685040000 -0.37222000000E-02 D 1 1.00 0.19460620000 -0.39186000000E-02 F 1 1.00 6.5905544000 -0.10143800000E-01 F 1 1.00 2.8152342000 0.11232600000E-01 F 1 1.00 1.2026653000 -0.14745500000E-01 F 1 1.00 0.53467200000 -0.61280000000E-03 F 1 1.00 0.22843400000 0.53737000000E-02 F 1 1.00 0.10674110000 0.59890000000E-03 G 2 1.00 20.638945300 0.46263000000E-02 8.3908177000 0.79329000000E-02 G 1 1.00 3.2998512000 0.12982800000E-01 G 1 1.00 1.3930834000 0.25095000000E-02 G 1 1.00 0.56836300000 -0.92144000000E-02 G 1 1.00 0.22399370000 -0.26835000000E-02 H 2 1.00 7.7128457000 0.16494000000E-02 2.1617995000 -0.10078000000E-02 H 1 1.00 0.60810570000 -0.45090000000E-03 I 4 1.00 29.450021400 0.11750400000E-01 11.153913800 0.24758900000E-01 4.5904719000 0.18895600000E-01 1.9405309000 0.58629000000E-02 I 1 1.00 0.75305130000 0.12444000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pr 0 S 5 1.00 3156.4087908 -0.29582600000E-01 1497.4811628 0.10034320000 720.12536720 -0.19863560000 350.77383280 0.33960920000 172.94156030 -0.61850600000 S 1 1.00 86.236844900 1.4535027000 S 1 1.00 43.457399000 -4.6501009000 S 1 1.00 22.113450300 15.801574000 S 1 1.00 11.352847400 -32.753775100 S 1 1.00 5.8753267000 21.045447600 S 1 1.00 3.0623314000 6.4606127000 S 1 1.00 1.6060936000 -1.2943461000 S 1 1.00 0.84681010000 2.2751103000 S 1 1.00 0.44842440000 0.61206180000 S 1 1.00 0.23826850000 0.11968200000E-01 S 1 1.00 0.12691120000 0.29421000000E-01 S 1 1.00 0.67696800000E-01 0.32567100000E-01 S 1 1.00 0.36128400000E-01 0.24754000000E-02 P 1 1.00 6.3695542000 -0.30216000000E-02 P 1 1.00 2.9537673000 0.16451000000E-02 P 1 1.00 1.3778489000 -0.51024300000E-01 P 1 1.00 0.64569440000 0.63509500000E-01 P 1 1.00 0.30358950000 -0.16980000000E-03 P 1 1.00 0.14302410000 0.47500000000E-02 P 1 1.00 0.67424800000E-01 0.41682000000E-02 D 1 1.00 11.169451400 -0.51220000000E-02 D 1 1.00 4.8071114000 -0.38218000000E-02 D 1 1.00 2.0688852000 -0.17757000000E-02 D 1 1.00 0.91022750000 -0.11942600000E-01 D 1 1.00 0.40751950000 0.53879000000E-02 D 1 1.00 0.18477660000 0.17480000000E-03 F 1 1.00 17.070858100 -0.10619000000E-02 F 1 1.00 7.1547140000 0.10298300000E-01 F 1 1.00 3.0222322000 -0.13998500000E-01 F 1 1.00 1.2838296000 0.15364400000E-01 F 1 1.00 0.54721740000 0.64194000000E-02 F 1 1.00 0.23350950000 -0.51368000000E-02 G 2 1.00 23.391137800 -0.18457000000E-02 8.8670436000 -0.43345000000E-02 G 1 1.00 3.5295824000 0.74370000000E-03 G 1 1.00 1.4083074000 0.73960000000E-03 G 1 1.00 0.56287060000 -0.47936000000E-02 G 1 1.00 0.22519690000 -0.13169000000E-02 H 2 1.00 10.664453000 0.33499000000E-02 1.7882617000 -0.15448000000E-02 H 1 1.00 0.65957140000 -0.10847000000E-02 I 4 1.00 32.428478000 -0.17399400000E-01 12.389011800 -0.37734000000E-01 5.1175318000 -0.30101400000E-01 2.1921134000 -0.11139400000E-01 I 1 1.00 0.87044630000 -0.22289000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nd 0 S 5 1.00 1099.9768964 0.19702700000E-01 570.41683360 -0.71340500000E-01 297.06924860 0.18160900000 155.33420200 -0.44340490000 81.527956000 1.3310638000 S 1 1.00 42.939879100 -4.8189851000 S 1 1.00 22.688896700 16.786722200 S 1 1.00 12.023934200 -34.309462200 S 1 1.00 6.3891303000 20.359414200 S 1 1.00 3.4031350000 8.5611485000 S 1 1.00 1.8165124000 -1.4795088000 S 1 1.00 0.97139970000 2.2446168000 S 1 1.00 0.52027860000 0.90265540000 S 1 1.00 0.27901650000 0.46281200000E-01 S 1 1.00 0.14978100000 0.54632000000E-02 S 1 1.00 0.80462400000E-01 0.52212400000E-01 S 1 1.00 0.43242900000E-01 0.21077000000E-02 S 1 1.00 0.23243300000E-01 0.76780000000E-03 P 1 1.00 6.6104465000 -0.40173000000E-02 P 1 1.00 3.0595003000 0.11231200000E-01 P 1 1.00 1.4202293000 -0.60497100000E-01 P 1 1.00 0.66080160000 0.71639300000E-01 P 1 1.00 0.30796590000 -0.47956000000E-02 P 1 1.00 0.14367010000 0.48355000000E-02 P 1 1.00 0.67046200000E-01 0.46404000000E-02 D 1 1.00 3.5968616000 0.15740000000E-02 D 1 1.00 1.7284984000 -0.20630000000E-02 D 1 1.00 0.83085890000 -0.71013000000E-02 D 1 1.00 0.39946020000 0.30523000000E-02 D 1 1.00 0.19208020000 0.13756000000E-02 D 1 1.00 0.92369600000E-01 -0.35210000000E-03 F 1 1.00 7.2585316000 -0.68055000000E-02 F 1 1.00 3.0149493000 0.93390000000E-02 F 1 1.00 1.2653069000 -0.11108800000E-01 F 1 1.00 0.53498740000 -0.35885000000E-02 F 1 1.00 0.22721760000 0.41810000000E-02 F 1 1.00 0.96648000000E-01 0.47900000000E-04 G 2 1.00 25.754321200 -0.52450000000E-03 9.7628722000 -0.15640000000E-02 G 1 1.00 3.7243437000 -0.12154000000E-02 G 1 1.00 1.4272270000 -0.24560000000E-03 G 1 1.00 0.54843270000 0.93600000000E-04 G 1 1.00 0.21093570000 0.40000000000E-05 H 2 1.00 10.036201100 0.17381000000E-02 1.9020064000 -0.96580000000E-03 H 1 1.00 0.59776050000 -0.35120000000E-03 I 4 1.00 36.574510100 0.16214900000E-01 14.138353100 0.35914600000E-01 5.9560763000 0.30771400000E-01 2.5068749000 0.11921900000E-01 I 1 1.00 0.97411470000 0.22352000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pm 0 S 5 1.00 49690.317350 0.32489000000E-02 12422.579337 -0.52473000000E-02 3105.6448344 0.13816700000E-01 776.41120860 -0.38938500000E-01 388.20560430 0.14194040000 S 1 1.00 194.10280210 -0.36251510000 S 1 1.00 97.051401100 1.0596298000 S 1 1.00 48.525700500 -3.6038113000 S 1 1.00 24.262850300 13.087993500 S 1 1.00 12.131425100 -31.328662400 S 1 1.00 6.0657126000 24.193089800 S 1 1.00 3.0328563000 4.3947298000 S 1 1.00 1.5164281000 -0.10315200000E-01 S 1 1.00 0.75821410000 2.3654453000 S 1 1.00 0.37910700000 0.19171190000 S 1 1.00 0.18955350000 0.17417400000E-01 S 1 1.00 0.94776800000E-01 0.49008600000E-01 S 1 1.00 0.47388400000E-01 0.10163300000E-01 P 1 1.00 7.7818985000 -0.31470000000E-02 P 1 1.00 3.3855774000 0.15417600000E-01 P 1 1.00 1.4814014000 -0.56009400000E-01 P 1 1.00 0.65112080000 0.67827500000E-01 P 1 1.00 0.28710960000 -0.11336600000E-01 P 1 1.00 0.12684540000 0.10767400000E-01 P 1 1.00 0.56076600000E-01 0.29059000000E-02 D 1 1.00 29.407688500 -0.44770000000E-03 D 1 1.00 10.844564400 0.22084300000E-01 D 1 1.00 3.6719150000 0.46436000000E-01 D 1 1.00 1.3085115000 0.50446000000E-02 D 1 1.00 0.52941700000 0.10290000000E-02 D 1 1.00 0.19454340000 0.12000000000E-04 F 1 1.00 7.7763471000 -0.69016000000E-02 F 1 1.00 3.0806004000 0.89248000000E-02 F 1 1.00 1.2539709000 -0.12580600000E-01 F 1 1.00 0.44624820000 0.11140000000E-03 F 1 1.00 0.16978370000 0.29273000000E-02 F 1 1.00 0.55589900000E-01 -0.26320000000E-03 G 2 1.00 22.562611600 -0.14961000000E-01 8.7473207000 -0.29099800000E-01 G 1 1.00 3.4619786000 -0.19239300000E-01 G 1 1.00 1.3908859000 -0.44795000000E-02 G 1 1.00 0.56391910000 0.50630000000E-03 G 1 1.00 0.22933460000 0.22860000000E-03 H 2 1.00 10.145728100 -0.15599000000E-02 2.1037137000 0.89710000000E-03 H 1 1.00 0.60622360000 0.30860000000E-03 I 4 1.00 39.029672300 -0.18443300000E-01 15.331111500 -0.41087900000E-01 6.4623328000 -0.34245100000E-01 2.7775060000 -0.13299900000E-01 I 1 1.00 1.1113011000 -0.20097000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sm 0 S 5 1.00 51377.178990 0.29750000000E-02 12844.294748 0.21046000000E-01 6422.1473738 -0.77775000000E-02 3211.0736869 0.80579000000E-01 802.76842170 0.13916880000 S 1 1.00 200.69210540 -0.86953400000E-01 S 1 1.00 100.34605270 0.70643160000 S 1 1.00 50.173026400 -3.0084331000 S 1 1.00 25.086513200 11.940048400 S 1 1.00 12.543256600 -30.893698700 S 1 1.00 6.2716283000 25.081587500 S 1 1.00 3.1358141000 4.4059918000 S 1 1.00 1.5679071000 0.23590300000 S 1 1.00 0.78395350000 2.3899381000 S 1 1.00 0.39197680000 0.20464470000 S 1 1.00 0.19598840000 0.11701400000E-01 S 1 1.00 0.97994200000E-01 0.57061800000E-01 S 1 1.00 0.48997100000E-01 0.88667000000E-02 P 1 1.00 7.3947546000 -0.14073000000E-02 P 1 1.00 3.2801350000 0.73337000000E-02 P 1 1.00 1.4593856000 -0.46705800000E-01 P 1 1.00 0.65083420000 0.64238200000E-01 P 1 1.00 0.29073820000 -0.12020500000E-01 P 1 1.00 0.13000900000 0.90486000000E-02 P 1 1.00 0.58155500000E-01 0.27703000000E-02 D 1 1.00 39.196863100 0.27224000000E-02 D 1 1.00 12.095441000 -0.38283100000E-01 D 1 1.00 3.9210032000 -0.76779300000E-01 D 1 1.00 1.3230691000 -0.10448400000E-01 D 1 1.00 0.45988060000 -0.39010000000E-02 D 1 1.00 0.16278760000 0.38894000000E-02 F 1 1.00 9.9679719000 -0.59202000000E-02 F 1 1.00 3.2152505000 0.48691000000E-02 F 1 1.00 1.1074041000 -0.10944600000E-01 F 1 1.00 0.40082130000 0.25613000000E-02 F 1 1.00 0.14964430000 0.28662000000E-02 F 1 1.00 0.56461500000E-01 -0.30110000000E-03 G 2 1.00 24.291781400 0.16125600000E-01 9.3346984000 0.31187200000E-01 G 1 1.00 3.6092372000 0.21615900000E-01 G 1 1.00 1.4016863000 0.44701000000E-02 G 1 1.00 0.54581130000 -0.31699000000E-02 G 1 1.00 0.21272590000 -0.10135000000E-02 H 2 1.00 10.552278300 -0.10988000000E-02 2.3744461000 0.58800000000E-03 H 1 1.00 0.53934180000 0.82870000000E-03 I 4 1.00 46.022123700 -0.50925000000E-02 19.438771800 -0.13378400000E-01 8.2512694000 -0.13657500000E-01 3.5129155000 -0.59683000000E-02 I 1 1.00 1.4970874000 -0.10060000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Eu 0 S 5 1.00 53642.894321 0.40628000000E-02 13410.723580 0.12549900000E-01 3352.6808950 0.65388300000E-01 838.17022380 0.10327950000 419.08511190 0.40930000000E-01 S 1 1.00 209.54255590 -0.17503790000 S 1 1.00 104.77127800 0.82900840000 S 1 1.00 52.385639000 -3.0733501000 S 1 1.00 26.192819500 11.725541500 S 1 1.00 13.096409700 -31.179438700 S 1 1.00 6.5482049000 25.761011300 S 1 1.00 3.2741024000 4.8836929000 S 1 1.00 1.6370512000 0.35225590000 S 1 1.00 0.81852560000 2.4545483000 S 1 1.00 0.40926280000 0.23674020000 S 1 1.00 0.20463140000 0.21920000000E-03 S 1 1.00 0.10231570000 0.63823400000E-01 S 1 1.00 0.51157900000E-01 0.10295200000E-01 P 1 1.00 5.8587370000 -0.23551000000E-02 P 1 1.00 2.8181849000 -0.51895000000E-02 P 1 1.00 1.3663200000 -0.36204300000E-01 P 1 1.00 0.66651840000 0.62633000000E-01 P 1 1.00 0.32658330000 -0.81023000000E-02 P 1 1.00 0.16044760000 0.29837000000E-02 P 1 1.00 0.78896700000E-01 0.43325000000E-02 D 1 1.00 3.2594241000 0.11270000000E-03 D 1 1.00 1.6423995000 0.42758000000E-02 D 1 1.00 0.82785310000 -0.51518000000E-02 D 1 1.00 0.41738230000 -0.41610000000E-03 D 1 1.00 0.21047020000 0.18494000000E-02 D 1 1.00 0.10614330000 0.26589000000E-02 F 1 1.00 27.106018800 0.40980000000E-03 F 1 1.00 9.5326556000 -0.50644000000E-02 F 1 1.00 3.4162792000 0.70148000000E-02 F 1 1.00 1.2411943000 -0.11929700000E-01 F 1 1.00 0.45470940000 0.91730000000E-03 F 1 1.00 0.16704640000 0.35951000000E-02 G 2 1.00 11.707463800 -0.17524000000E-02 4.2301336000 0.82300000000E-03 G 1 1.00 1.5393518000 0.67100000000E-04 G 1 1.00 0.56304640000 -0.32356000000E-02 G 1 1.00 0.20658060000 -0.98790000000E-03 G 1 1.00 0.75872100000E-01 -0.67200000000E-04 H 2 1.00 10.729223300 0.75800000000E-03 2.3935546000 -0.45360000000E-03 H 1 1.00 0.53840110000 0.45660000000E-03 I 4 1.00 7.3029330000 -0.52200000000E-04 2.2762554000 -0.32000000000E-04 0.71865370000 0.16050000000E-03 0.22866420000 -0.37400000000E-04 I 1 1.00 0.72947300000E-01 0.92000000000E-05 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Gd 0 S 5 1.00 27725.751459 0.20162000000E-01 13862.875730 0.44469100000E-01 3465.7189324 0.22103810000 1732.8594662 0.53255300000E-01 866.42973310 0.36323300000 S 1 1.00 216.60743330 0.23710600000E-01 S 1 1.00 108.30371660 0.60088940000 S 1 1.00 54.151858300 -2.6940224000 S 1 1.00 27.075929200 10.879439700 S 1 1.00 13.537964600 -31.219042500 S 1 1.00 6.7689823000 27.570673500 S 1 1.00 3.3844911000 4.2197212000 S 1 1.00 1.6922456000 0.71498610000 S 1 1.00 0.84612280000 2.5238345000 S 1 1.00 0.42306140000 0.89584800000E-01 S 1 1.00 0.21153070000 0.47076200000E-01 S 1 1.00 0.10576530000 0.10149170000 S 1 1.00 0.52882700000E-01 0.78385000000E-02 P 1 1.00 8.1330767000 0.78710000000E-02 P 1 1.00 3.6901483000 0.11815700000E-01 P 1 1.00 1.6802255000 -0.67445700000E-01 P 1 1.00 0.76716510000 0.10451450000 P 1 1.00 0.35096800000 -0.47096000000E-01 P 1 1.00 0.16075380000 0.16930800000E-01 P 1 1.00 0.73659200000E-01 0.65883000000E-02 D 1 1.00 26.903793400 -0.53664000000E-02 D 1 1.00 10.124515400 0.24181100000E-01 D 1 1.00 3.8285515000 -0.17182100000E-01 D 1 1.00 1.4532313000 0.15286500000E-01 D 1 1.00 0.55310840000 0.52311000000E-02 D 1 1.00 0.21085910000 -0.66989000000E-02 F 1 1.00 9.7696879000 -0.91851000000E-02 F 1 1.00 3.6904888000 0.97669000000E-02 F 1 1.00 1.2911318000 -0.17143600000E-01 F 1 1.00 0.53758570000 0.20406000000E-02 F 1 1.00 0.24730120000 0.61519000000E-02 F 1 1.00 0.10504200000 0.60000000000E-06 G 2 1.00 28.227920000 -0.19951000000E-02 10.794855500 -0.59781000000E-02 G 1 1.00 4.1493635000 0.39160000000E-02 G 1 1.00 1.6008242000 -0.29569000000E-02 G 1 1.00 0.61896650000 -0.10279000000E-01 G 1 1.00 0.23950330000 -0.23529000000E-02 H 2 1.00 12.879910300 0.32670000000E-03 2.7756481000 -0.21140000000E-03 H 1 1.00 0.60036030000 0.12074000000E-02 I 4 1.00 4.2634932000 0.46000000000E-04 1.7628959000 -0.57800000000E-04 0.72991590000 0.32450000000E-03 0.30246170000 -0.17000000000E-04 I 1 1.00 0.12536760000 0.19000000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tb 0 S 5 1.00 8457.4702290 0.31723460000 4009.0077728 0.70316100000E-01 1900.3487887 0.65308480000 912.82794860 0.38302430000 444.01965900 0.49272880000 S 1 1.00 218.55419200 -0.29545950000 S 1 1.00 108.77614890 1.0792933000 S 1 1.00 54.700098300 -3.4585689000 S 1 1.00 27.769855700 11.837971700 S 1 1.00 14.221026800 -32.566599200 S 1 1.00 7.3399156000 27.049564200 S 1 1.00 3.8148365000 6.7077265000 S 1 1.00 1.9948001000 -0.20265760000 S 1 1.00 1.0484992000 2.9538955000 S 1 1.00 0.55345530000 0.54735900000 S 1 1.00 0.29311490000 -0.42845500000E-01 S 1 1.00 0.15560570000 0.97789600000E-01 S 1 1.00 0.82724400000E-01 0.63028700000E-01 P 1 1.00 7.4243239000 0.15849900000E-01 P 1 1.00 3.4132670000 -0.10374600000E-01 P 1 1.00 1.5702623000 -0.39200100000E-01 P 1 1.00 0.72276770000 0.89594600000E-01 P 1 1.00 0.33280190000 -0.48090600000E-01 P 1 1.00 0.15327420000 0.16786600000E-01 P 1 1.00 0.70596700000E-01 0.33086000000E-02 D 1 1.00 7.7008658000 -0.27918800000E-01 D 1 1.00 3.7993207000 -0.99402000000E-01 D 1 1.00 1.8748231000 0.18672700000E-01 D 1 1.00 0.92528910000 -0.10785000000E-02 D 1 1.00 0.45670130000 -0.17468000000E-02 D 1 1.00 0.22542380000 -0.21374000000E-02 F 1 1.00 8.9207133000 -0.90485000000E-02 F 1 1.00 3.5655353000 0.11675300000E-01 F 1 1.00 1.4270773000 -0.17616000000E-01 F 1 1.00 0.57173870000 0.25314000000E-02 F 1 1.00 0.22919450000 0.70231000000E-02 F 1 1.00 0.91896000000E-01 0.30220000000E-03 G 2 1.00 31.534789900 0.87844000000E-02 11.695968600 0.19646000000E-01 G 1 1.00 4.3553351000 0.10314300000E-01 G 1 1.00 1.6264978000 0.24990000000E-02 G 1 1.00 0.60846410000 0.71720000000E-03 G 1 1.00 0.22775440000 0.10140000000E-03 H 2 1.00 2.4829995000 -0.12690000000E-03 0.55920270000 0.10847000000E-02 H 1 1.00 0.12647880000 0.95000000000E-04 I 4 1.00 41.469291200 0.16271000000E-01 16.496583700 0.28341600000E-01 6.6215340000 0.18526300000E-01 2.6722582000 0.49188000000E-02 I 1 1.00 1.0804039000 0.59710000000E-03 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Dy 0 S 5 1.00 9235.5767762 0.23311200000 4339.7400172 0.81657400000E-01 2039.2168104 0.47757530000 971.93200590 0.34478240000 469.53009750 0.34849590000 S 1 1.00 229.72811380 -0.21837120000 S 1 1.00 113.74761210 0.95865040000 S 1 1.00 56.949354100 -3.1267157000 S 1 1.00 28.805928800 10.604116500 S 1 1.00 14.707459300 -31.387903000 S 1 1.00 7.5728781000 27.503178500 S 1 1.00 3.9286764000 6.8586207000 S 1 1.00 2.0515333000 0.72796100000E-01 S 1 1.00 1.0772947000 2.9974680000 S 1 1.00 0.56830780000 0.55526810000 S 1 1.00 0.30087720000 -0.62494800000E-01 S 1 1.00 0.15970190000 0.11076070000 S 1 1.00 0.84898800000E-01 0.60113600000E-01 P 1 1.00 5.8480296000 0.23901000000E-01 P 1 1.00 2.8084222000 -0.41047000000E-01 P 1 1.00 1.3557746000 0.10049000000E-02 P 1 1.00 0.65718570000 0.72159400000E-01 P 1 1.00 0.31949310000 -0.56638800000E-01 P 1 1.00 0.15559670000 0.27649800000E-01 P 1 1.00 0.75821900000E-01 0.53370000000E-02 D 1 1.00 49.393543200 -0.60607000000E-02 D 1 1.00 14.121822200 0.66043300000E-01 D 1 1.00 4.4312132000 0.10302660000 D 1 1.00 1.5045636000 0.24076000000E-02 D 1 1.00 0.54266850000 -0.12240000000E-02 D 1 1.00 0.20332770000 -0.37718000000E-02 F 1 1.00 15.305216300 -0.92972000000E-02 F 1 1.00 3.2263754000 0.10522600000E-01 F 1 1.00 1.4333002000 -0.22829400000E-01 F 1 1.00 0.56997720000 0.30657000000E-02 F 1 1.00 0.22903510000 0.10256000000E-01 F 1 1.00 0.92356100000E-01 0.22420000000E-03 G 2 1.00 26.888709400 0.35693500000E-01 10.299650600 0.53113900000E-01 G 1 1.00 3.9694162000 0.25427600000E-01 G 1 1.00 1.5365077000 0.33732000000E-02 G 1 1.00 0.59633360000 -0.67640000000E-03 G 1 1.00 0.23164690000 -0.32140000000E-03 H 2 1.00 1.4557067000 -0.23710000000E-03 0.61882100000 0.17200000000E-04 H 1 1.00 0.26387340000 -0.23400000000E-04 I 4 1.00 50.508511800 -0.13456900000E-01 21.116495200 -0.27980900000E-01 8.9224274000 -0.22479600000E-01 3.7942869000 -0.82445000000E-02 I 1 1.00 1.6169997000 -0.11315000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ho 0 S 5 1.00 4316.6228160 0.69457500000E-01 2046.3622698 -0.58786200000E-01 983.11198940 0.13659590000 478.30296760 -0.75820200000E-01 235.48745290 -0.45032500000E-01 S 1 1.00 117.23840670 0.69519470000 S 1 1.00 58.975357600 -2.7137043000 S 1 1.00 29.951578600 9.2819756000 S 1 1.00 15.344638900 -29.557793900 S 1 1.00 7.9233888000 26.220291400 S 1 1.00 4.1200553000 8.3677591000 S 1 1.00 2.1554859000 0.24591410000 S 1 1.00 1.1335544000 2.8666832000 S 1 1.00 0.59867800000 0.81092040000 S 1 1.00 0.31724270000 0.87906000000E-02 S 1 1.00 0.16851040000 0.18857900000E-01 S 1 1.00 0.89636500000E-01 0.56796400000E-01 S 1 1.00 0.47703600000E-01 0.30315000000E-02 P 1 1.00 7.5034471000 -0.46059000000E-02 P 1 1.00 3.4435161000 -0.36439000000E-02 P 1 1.00 1.5806398000 -0.31971400000E-01 P 1 1.00 0.72566030000 0.58747300000E-01 P 1 1.00 0.33318360000 -0.13202500000E-01 P 1 1.00 0.15299020000 0.10018000000E-01 P 1 1.00 0.70251200000E-01 0.39110000000E-02 D 1 1.00 18.265016300 0.19272000000E-02 D 1 1.00 6.6772619000 -0.69241000000E-02 D 1 1.00 2.4739351000 0.53348000000E-02 D 1 1.00 0.92630220000 -0.56961000000E-02 D 1 1.00 0.34947360000 0.39410000000E-03 D 1 1.00 0.13245440000 0.48010000000E-02 F 1 1.00 27.847119700 -0.15361000000E-02 F 1 1.00 10.015869900 -0.44122000000E-02 F 1 1.00 3.6391241000 0.66782000000E-02 F 1 1.00 1.3319112000 -0.10620000000E-01 F 1 1.00 0.48962880000 0.85190000000E-03 F 1 1.00 0.18025960000 0.29810000000E-02 G 2 1.00 20.053895600 0.21823000000E-02 6.1937555000 0.15328000000E-02 G 1 1.00 1.9304797000 0.20990000000E-03 G 1 1.00 0.60565350000 0.20000000000E-05 G 1 1.00 0.19076600000 -0.77000000000E-05 G 1 1.00 0.60166100000E-01 0.50000000000E-06 H 2 1.00 15.206797100 -0.13246000000E-02 2.6069892000 0.63620000000E-03 H 1 1.00 0.78280880000 -0.11680000000E-03 I 4 1.00 50.367133800 0.28092200000E-01 19.897028900 0.52847600000E-01 8.1859015000 0.36640300000E-01 3.4726594000 0.11837000000E-01 I 1 1.00 1.4161078000 0.24474000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Er 0 S 5 1.00 65120.595732 -0.68812000000E-02 16280.148933 0.22722700000E-01 4070.0372333 -0.22375800000E-01 2035.0186166 0.59792500000E-01 508.75465420 -0.28966700000E-01 S 1 1.00 254.37732710 -0.23542600000E-01 S 1 1.00 127.18866350 0.50034080000 S 1 1.00 63.594331800 -2.1772637000 S 1 1.00 31.797165900 7.3681437000 S 1 1.00 15.898582900 -27.145678200 S 1 1.00 7.9492915000 27.695049400 S 1 1.00 3.9746457000 6.8333072000 S 1 1.00 1.9873229000 1.2107249000 S 1 1.00 0.99366140000 2.8094910000 S 1 1.00 0.49683070000 0.36236880000 S 1 1.00 0.24841540000 -0.22516200000E-01 S 1 1.00 0.12420770000 0.69848300000E-01 S 1 1.00 0.62103800000E-01 0.17431600000E-01 P 1 1.00 5.7978481000 -0.37755000000E-02 P 1 1.00 2.8360814000 -0.10063300000E-01 P 1 1.00 1.3932361000 -0.20988300000E-01 P 1 1.00 0.68671800000 0.59278500000E-01 P 1 1.00 0.33928850000 -0.21800400000E-01 P 1 1.00 0.16787390000 0.11351800000E-01 P 1 1.00 0.83100800000E-01 0.73977000000E-02 D 1 1.00 57.315708400 0.97410000000E-02 D 1 1.00 15.881391000 -0.66581400000E-01 D 1 1.00 5.3243043000 -0.10341930000 D 1 1.00 1.6577261000 -0.12640400000E-01 D 1 1.00 0.51762120000 -0.61923000000E-02 D 1 1.00 0.15572650000 0.62887000000E-02 F 1 1.00 13.046075700 -0.55652000000E-02 F 1 1.00 4.0802233000 0.56247000000E-02 F 1 1.00 1.3095376000 -0.98859000000E-02 F 1 1.00 0.42830690000 0.24556000000E-02 F 1 1.00 0.14170630000 0.18702000000E-02 F 1 1.00 0.47065400000E-01 -0.19910000000E-03 G 2 1.00 28.074937300 -0.28623900000E-01 10.614040400 -0.39038700000E-01 G 1 1.00 4.0212302000 -0.17201000000E-01 G 1 1.00 1.5257830000 -0.31300000000E-02 G 1 1.00 0.57945600000 -0.28870000000E-03 G 1 1.00 0.22013020000 -0.62000000000E-05 H 2 1.00 12.842544600 0.95870000000E-03 3.0515338000 -0.57370000000E-03 H 1 1.00 0.73315610000 0.22830000000E-03 I 4 1.00 50.507743600 -0.21060800000E-01 20.441406700 -0.39397800000E-01 8.5155137000 -0.26550600000E-01 3.6025370000 -0.85598000000E-02 I 1 1.00 1.4063385000 -0.14110000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tm 0 S 5 1.00 4911.4937024 0.42243100000E-01 2305.9139557 -0.74089600000E-01 1098.1798015 0.11709190000 530.13424830 -0.12897620000 259.20729640 0.74921000000E-02 S 1 1.00 128.26568740 0.58556160000 S 1 1.00 64.182286200 -2.3688518000 S 1 1.00 32.448000200 7.3891475000 S 1 1.00 16.559347300 -27.336075400 S 1 1.00 8.5228354000 26.765408800 S 1 1.00 4.4198056000 9.1667484000 S 1 1.00 2.3071907000 0.66367680000 S 1 1.00 1.2111548000 3.0678144000 S 1 1.00 0.63873250000 0.82488640000 S 1 1.00 0.33806710000 0.37231500000E-01 S 1 1.00 0.17939390000 0.96460000000E-03 S 1 1.00 0.95342500000E-01 0.62297000000E-01 S 1 1.00 0.50697900000E-01 0.38459000000E-02 P 1 1.00 10.438215500 -0.36969000000E-02 P 1 1.00 4.3005411000 -0.49870000000E-02 P 1 1.00 1.7964835000 -0.26777400000E-01 P 1 1.00 0.75866610000 0.51495100000E-01 P 1 1.00 0.32291370000 -0.15843800000E-01 P 1 1.00 0.13809570000 0.18565300000E-01 P 1 1.00 0.59151000000E-01 0.20238000000E-02 D 1 1.00 20.843902700 0.29520000000E-02 D 1 1.00 7.1673230000 -0.37925000000E-02 D 1 1.00 2.5309933000 0.71367000000E-02 D 1 1.00 0.91291560000 -0.59122000000E-02 D 1 1.00 0.33440070000 0.10554000000E-02 D 1 1.00 0.12364370000 0.33700000000E-02 F 1 1.00 50.938070500 0.23530000000E-03 F 1 1.00 14.916764000 -0.50073000000E-02 F 1 1.00 4.4153459000 0.51648000000E-02 F 1 1.00 1.3170821000 -0.90140000000E-02 F 1 1.00 0.39471920000 0.19996000000E-02 F 1 1.00 0.11847910000 0.70250000000E-03 G 2 1.00 30.377446800 -0.41003500000E-01 11.615697000 -0.56055200000E-01 G 1 1.00 4.4460171000 -0.25218700000E-01 G 1 1.00 1.7029650000 -0.43377000000E-02 G 1 1.00 0.65256780000 -0.25704000000E-02 G 1 1.00 0.25009640000 0.21260000000E-03 H 2 1.00 1.6575679000 -0.48140000000E-03 0.66804590000 0.43750000000E-03 H 1 1.00 0.26990700000 -0.33370000000E-03 I 4 1.00 59.116060400 -0.30510700000E-01 24.568828400 -0.65954100000E-01 10.313355700 -0.51471900000E-01 4.3555042000 -0.17667200000E-01 I 1 1.00 1.8431246000 -0.33695000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Yb 0 S 5 1.00 4991.9400553 0.48226500000E-01 2356.2469336 -0.11211530000 1127.6960751 0.16947700000 546.85393610 -0.22566450000 268.49318280 0.13060160000 S 1 1.00 133.36421400 0.36726090000 S 1 1.00 66.963519300 -2.1296792000 S 1 1.00 33.959931700 6.6418788000 S 1 1.00 17.380014200 -26.214656100 S 1 1.00 8.9681471000 26.622942400 S 1 1.00 4.6615379000 9.8341640000 S 1 1.00 2.4385144000 0.92904280000 S 1 1.00 1.2825634000 3.1984374000 S 1 1.00 0.67759570000 0.92420300000 S 1 1.00 0.35923290000 0.31552200000E-01 S 1 1.00 0.19092640000 -0.23974000000E-02 S 1 1.00 0.10162670000 0.72424400000E-01 S 1 1.00 0.54121100000E-01 0.54346000000E-02 P 1 1.00 7.8788244000 -0.68665000000E-02 P 1 1.00 3.5921963000 -0.48690000000E-02 P 1 1.00 1.6442492000 -0.24708200000E-01 P 1 1.00 0.75493410000 0.54535100000E-01 P 1 1.00 0.34738070000 -0.16932300000E-01 P 1 1.00 0.16005770000 0.90075000000E-02 P 1 1.00 0.73780000000E-01 0.45614000000E-02 D 1 1.00 15.406968500 0.28581000000E-02 D 1 1.00 5.9343197000 -0.49625000000E-02 D 1 1.00 2.2910637000 0.98722000000E-02 D 1 1.00 0.88611990000 -0.90055000000E-02 D 1 1.00 0.34317240000 0.22809000000E-02 D 1 1.00 0.13300600000 0.75549000000E-02 F 1 1.00 21.885641300 -0.40962000000E-02 F 1 1.00 8.3719928000 0.34080000000E-03 F 1 1.00 3.2101703000 0.30153000000E-02 F 1 1.00 1.2330034000 -0.86904000000E-02 F 1 1.00 0.47407080000 0.22034000000E-02 F 1 1.00 0.18233490000 0.29472000000E-02 G 2 1.00 64.201460100 -0.25310000000E-03 18.425414100 -0.17340000000E-03 G 1 1.00 5.3702351000 0.20470000000E-03 G 1 1.00 1.5827847000 -0.39360000000E-03 G 1 1.00 0.46966490000 -0.18952000000E-02 G 1 1.00 0.13968120000 -0.30720000000E-03 H 2 1.00 9.8648260000 0.55220000000E-03 2.5610769000 -0.50640000000E-03 H 1 1.00 0.66709410000 0.31460000000E-03 I 4 1.00 32.4590705000 -0.55575000000E-03 8.4590705000 -0.34314000000E-03 2.6503623000 -0.38100000000E-04 0.83500800000 -0.27200000000E-05 I 1 1.00 0.26395150000 -0.12890000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Lu 0 S 5 1.00 5345.7114250 0.41352700000E-01 2513.6773108 -0.12879690000 1199.0752006 0.19090520000 579.82400060 -0.27397660000 284.00393820 0.20710910000 S 1 1.00 140.79343580 0.25276100000 S 1 1.00 70.584314000 -2.3939402000 S 1 1.00 35.754162700 6.6557718000 S 1 1.00 18.283116100 -26.144414100 S 1 1.00 9.4293134000 27.482870900 S 1 1.00 4.9001190000 10.102905400 S 1 1.00 2.5633664000 1.0092843000 S 1 1.00 1.3485423000 3.6141895000 S 1 1.00 0.71274330000 0.73919970000 S 1 1.00 0.37807260000 -0.16889000000E-02 S 1 1.00 0.20106880000 0.70653500000E-01 S 1 1.00 0.10710070000 0.84549600000E-01 S 1 1.00 0.57077600000E-01 0.50247000000E-02 P 1 1.00 7.7745792000 0.30184300000E-01 P 1 1.00 3.5270862000 -0.54389200000E-01 P 1 1.00 1.6154573000 0.20347700000E-01 P 1 1.00 0.74545690000 0.61996100000E-01 P 1 1.00 0.34584730000 -0.55546800000E-01 P 1 1.00 0.16097300000 0.39756800000E-01 P 1 1.00 0.75005300000E-01 0.58512000000E-02 D 1 1.00 12.535946200 0.19335000000E-01 D 1 1.00 5.5159418000 -0.21323500000E-01 D 1 1.00 2.4553356000 0.17292500000E-01 D 1 1.00 1.1029450000 0.39995000000E-02 D 1 1.00 0.49870270000 -0.12769000000E-02 D 1 1.00 0.22638390000 -0.56286000000E-02 F 1 1.00 14.378372000 -0.10030700000E-01 F 1 1.00 4.7844447000 0.11032000000E-01 F 1 1.00 1.6549282000 -0.19621000000E-01 F 1 1.00 0.58905690000 0.48435000000E-02 F 1 1.00 0.21338700000 0.48419000000E-02 F 1 1.00 0.77759400000E-01 -0.21460000000E-03 G 2 1.00 45.508720500 -0.26952000000E-02 15.334042400 -0.24025000000E-02 G 1 1.00 5.2821986000 0.15619000000E-02 G 1 1.00 1.8490952000 -0.23496000000E-02 G 1 1.00 0.65365760000 -0.66906000000E-02 G 1 1.00 0.23182810000 -0.94270000000E-03 H 2 1.00 18.321531200 0.14469000000E-02 3.7077804000 -0.65190000000E-03 H 1 1.00 0.75490660000 0.70410000000E-03 I 4 1.00 63.504086000 -0.15100000000E-04 14.658894900 -0.28200000000E-04 3.4455173000 -0.72000000000E-05 0.81882090000 0.14850000000E-03 I 1 1.00 0.19531200000 0.38300000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** libint-2.3.0-beta.3/lib/basis/def2-qzvp-jk.g94000066400000000000000000006527241303576675600205250ustar00rootroot00000000000000def2-QZVP JK-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 22.0683430000 0.0530339860 4.3905712000 0.3946522022 1.0540787000 0.9172987712 S 1 1.00 0.2717874000 1.0000000000 P 1 1.00 1.8529979000 1.0000000000 P 1 1.00 0.3881034000 1.0000000000 D 1 1.00 2.5579933000 1.0000000000 D 1 1.00 0.3292649000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** He 0 S 1 1.00 66.205029000 0.53033986000E-01 S 1 1.00 13.171713600 0.39465220220 S 1 1.00 3.1622361000 0.91729877120 S 1 1.00 0.81536220000 1.0000000000 P 1 1.00 9.6128819820 1.0000000000 P 1 1.00 3.2042939700 1.0000000000 P 1 1.00 1.1643102000 1.0000000000 D 1 1.00 7.6739799000 1.0000000000 D 1 1.00 0.98779470000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Li 0 S 4 1.00 188.56998650 0.59285056600E-01 57.062030900 0.18260726540 19.061045700 0.49617981420 6.9971625000 0.73513933910 S 1 1.00 2.8033030000 0.42013761170 S 1 1.00 1.2138450000 1.0000000000 S 1 1.00 0.56084720000 1.0000000000 S 1 1.00 0.27217160000 1.0000000000 S 1 1.00 0.13619220000 1.0000000000 S 1 1.00 0.68863800000E-01 1.0000000000 P 3 1.00 9.0816823000 0.31000416350 3.4212207000 0.56098701260 1.4152012000 0.65679012740 P 1 1.00 0.63373280000 0.39114812890 P 1 1.00 0.30157170000 -0.69432414300E-01 P 1 1.00 0.14911410000 1.0000000000 P 1 1.00 0.74703300000E-01 1.0000000000 D 2 1.00 1.3650595000 0.64326056650 0.67666500000 0.66866171520 D 1 1.00 0.33881780000 -0.21562669730 D 1 1.00 0.17022570000 0.25229505830 F 1 1.00 0.60590120000 1.0000000000 F 1 1.00 0.17311460000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Be 0 S 4 1.00 145.42535500 0.17030048260 43.759339000 0.40797801530 14.810954000 0.76631120560 5.6210223000 0.46617466770 S 1 1.00 2.3772683000 1.0000000000 S 1 1.00 1.1092020000 1.0000000000 S 1 1.00 0.56272400000 1.0000000000 S 1 1.00 0.30447050000 1.0000000000 S 1 1.00 0.17158580000 1.0000000000 S 1 1.00 0.98056500000E-01 1.0000000000 P 3 1.00 13.964325300 0.41683978250 4.5963247000 0.70594351900 1.7195766000 0.57261535410 P 1 1.00 0.71982320000 1.0000000000 P 1 1.00 0.32928900000 1.0000000000 P 1 1.00 0.15951950000 1.0000000000 P 1 1.00 0.78826500000E-01 1.0000000000 D 2 1.00 2.4566484000 0.13079692550 0.85308120000 0.99140918110 D 1 1.00 0.29624180000 1.0000000000 D 1 1.00 0.10287390000 1.0000000000 F 1 1.00 0.70900800000 1.0000000000 F 1 1.00 0.20257371400 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** B 0 S 5 1.00 305.05125940 0.16485872290 137.90047530 0.74718397200E-01 65.111853000 0.45079426670 32.045079900 0.46218536590 16.399255900 0.65143990500 S 1 1.00 8.7025338000 0.32346473130 S 1 1.00 4.7737916000 0.14630309960 S 1 1.00 2.6974657000 1.0000000000 S 1 1.00 1.5640429000 1.0000000000 S 1 1.00 0.92667010000 1.0000000000 S 1 1.00 0.55852530000 1.0000000000 S 1 1.00 0.34084340000 1.0000000000 S 1 1.00 0.20957330000 1.0000000000 S 1 1.00 0.12918500000 1.0000000000 P 3 1.00 94.469984000 0.56061232800E-01 36.819812900 0.15102085150 15.710121000 0.45838198630 P 1 1.00 6.7457081000 0.71426911270 P 1 1.00 3.1084655000 0.50374143160 P 1 1.00 1.4682066000 1.0000000000 P 1 1.00 0.71301790000 1.0000000000 P 1 1.00 0.35338400000 1.0000000000 P 1 1.00 0.17732940000 1.0000000000 P 1 1.00 0.90249900000E-01 1.0000000000 D 2 1.00 5.3664080000 0.41332265050 2.0479009000 0.91058464000 D 1 1.00 0.87436970000 1.0000000000 D 1 1.00 0.40794330000 1.0000000000 D 1 1.00 0.20154400000 1.0000000000 D 1 1.00 0.10156760000 1.0000000000 F 2 1.00 1.5043374000 0.30916402260 0.59487180000 0.62216429740 G 1 1.00 0.87665570000 0.71925600040 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** C 0 S 5 1.00 384.44382410 0.18257867580 167.56266310 0.11970433650 76.619620300 0.51617376790 36.679529300 0.53561565140 18.338091700 0.60189974570 S 1 1.00 9.5470634000 0.19165883840 S 1 1.00 5.1584143000 1.0000000000 S 1 1.00 2.8816701000 1.0000000000 S 1 1.00 1.6573522000 1.0000000000 S 1 1.00 0.97681020000 1.0000000000 S 1 1.00 0.58702000000 1.0000000000 S 1 1.00 0.35779270000 1.0000000000 S 1 1.00 0.21995500000 1.0000000000 S 1 1.00 0.13560770000 1.0000000000 P 3 1.00 62.067956100 0.25747330090 20.012750700 0.58566021840 10.205359400 0.51756621670 P 1 1.00 5.6367045000 0.56818555000 P 1 1.00 2.8744918000 1.0000000000 P 1 1.00 1.4513791000 1.0000000000 P 1 1.00 0.73283270000 1.0000000000 P 1 1.00 0.37002560000 1.0000000000 P 1 1.00 0.18683600000 1.0000000000 P 1 1.00 0.95282100000E-01 1.0000000000 D 2 1.00 11.282005700 0.13434185260 4.3789486000 0.41999086490 D 1 1.00 1.7517699000 0.89752991040 D 1 1.00 0.71648520000 1.0000000000 D 1 1.00 0.29704020000 1.0000000000 D 1 1.00 0.12370870000 1.0000000000 F 2 1.00 1.8786227000 0.62371094050 0.68603580000 0.78165507910 G 1 1.00 1.1430602000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** N 0 S 5 1.00 502.86084920 0.17948662110 209.96500460 0.16394914980 92.434008900 0.55297971800 42.817583500 0.58582103980 20.817615400 0.53192624460 S 1 1.00 10.591289400 0.94798946400E-01 S 1 1.00 5.6186543000 1.0000000000 S 1 1.00 3.0952689000 1.0000000000 S 1 1.00 1.7624885000 1.0000000000 S 1 1.00 1.0319737000 1.0000000000 S 1 1.00 0.61783520000 1.0000000000 S 1 1.00 0.37593430000 1.0000000000 S 1 1.00 0.23100830000 1.0000000000 S 1 1.00 0.14242240000 1.0000000000 P 3 1.00 44.607497200 0.51530130010 22.523067100 0.19383347500 11.372330300 0.81042183410 P 1 1.00 5.7421344000 0.20027382490 P 1 1.00 2.8993384000 1.0000000000 P 1 1.00 1.4639486000 1.0000000000 P 1 1.00 0.73918610000 1.0000000000 P 1 1.00 0.37323510000 1.0000000000 P 1 1.00 0.18845670000 1.0000000000 P 1 1.00 0.95157100000E-01 1.0000000000 D 3 1.00 46.844040600 0.39944270800E-01 14.882456100 0.27216475910 5.3437066000 0.96142123920 D 1 1.00 2.1154199000 1.0000000000 D 1 1.00 0.89232180000 1.0000000000 D 1 1.00 0.38480430000 1.0000000000 F 1 1.00 2.4229788000 0.69222939090 F 1 1.00 0.83354410000 0.72167753900 G 1 1.00 1.4586791000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** O 0 S 5 1.00 625.28298110 0.18479249890 253.93274180 0.19224605780 109.04929550 0.59372043000 49.423005600 0.60593463970 23.580521100 0.45741933600 S 1 1.00 11.807759100 1.0000000000 S 1 1.00 6.1827814000 1.0000000000 S 1 1.00 3.3709061000 1.0000000000 S 1 1.00 1.9042805000 1.0000000000 S 1 1.00 1.1085447000 1.0000000000 S 1 1.00 0.66098860000 1.0000000000 S 1 1.00 0.40108140000 1.0000000000 S 1 1.00 0.24597690000 1.0000000000 S 1 1.00 0.15139390000 1.0000000000 P 3 1.00 77.687483800 0.39010104350 22.415388400 0.83793482660 9.8906463000 0.38168888150 P 1 1.00 5.4848863000 1.0000000000 P 1 1.00 2.9732983000 1.0000000000 P 1 1.00 1.4735260000 1.0000000000 P 1 1.00 0.73603410000 1.0000000000 P 1 1.00 0.36974140000 1.0000000000 P 1 1.00 0.18637210000 1.0000000000 P 1 1.00 0.94990600000E-01 1.0000000000 D 3 1.00 37.707107400 0.77860015600E-01 14.775254300 0.31355206270 5.8470900000 0.94637356360 D 1 1.00 2.3304365000 1.0000000000 D 1 1.00 0.93282670000 1.0000000000 D 1 1.00 0.37392850000 1.0000000000 F 1 1.00 3.0293422000 0.76154791140 F 1 1.00 0.92484900000 0.64810861640 G 1 1.00 1.6934809000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** F 0 S 5 1.00 858.40986550 0.15724526030 329.08541150 0.22410411410 134.26832490 0.59862046130 58.197052700 0.64592399510 26.732570500 0.38663550020 S 1 1.00 12.973304700 1.0000000000 S 1 1.00 6.6262885000 1.0000000000 S 1 1.00 3.5457034000 1.0000000000 S 1 1.00 1.9769882000 1.0000000000 S 1 1.00 1.1415471000 1.0000000000 S 1 1.00 0.67791470000 1.0000000000 S 1 1.00 0.41094040000 1.0000000000 S 1 1.00 0.25224670000 1.0000000000 S 1 1.00 0.15548980000 1.0000000000 P 3 1.00 146.43308040 0.23153859350 49.907475200 0.45919101790 24.555015800 0.70668711020 P 1 1.00 10.579579200 0.48592881900 P 1 1.00 5.4280075000 1.0000000000 P 1 1.00 2.9079399000 1.0000000000 P 1 1.00 1.4550833000 1.0000000000 P 1 1.00 0.73152390000 1.0000000000 P 1 1.00 0.36880500000 1.0000000000 P 1 1.00 0.18611230000 1.0000000000 D 3 1.00 42.931821000 0.94532677800E-01 16.655135500 0.36468605240 6.4612572000 0.92631941360 D 1 1.00 2.5066049000 1.0000000000 D 1 1.00 0.97242190000 1.0000000000 D 1 1.00 0.37724510000 1.0000000000 F 1 1.00 3.4749889000 0.70247694460 F 1 1.00 1.2194812000 0.71170650010 G 1 1.00 2.0459091000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ne 0 S 5 1.00 1073.0123319 0.15724526030 411.35676437 0.22410411410 167.83540612 0.59862046130 72.746315875 0.64592399510 33.415713125 0.38663550020 S 1 1.00 16.216630875 1.0000000000 S 1 1.00 8.2828606250 1.0000000000 S 1 1.00 4.4321292500 1.0000000000 S 1 1.00 2.4712352500 1.0000000000 S 1 1.00 1.4269338750 1.0000000000 S 1 1.00 0.84739337500 1.0000000000 S 1 1.00 0.51367550000 1.0000000000 S 1 1.00 0.31530837500 1.0000000000 S 1 1.00 0.19436225000 1.0000000000 P 3 1.00 183.04135050 0.23153859350 62.384344000 0.45919101790 30.693769750 0.70668711020 P 1 1.00 13.224474000 0.48592881900 P 1 1.00 6.7850093750 1.0000000000 P 1 1.00 3.6349248750 1.0000000000 P 1 1.00 1.8188541250 1.0000000000 P 1 1.00 0.91440487500 1.0000000000 P 1 1.00 0.46100625000 1.0000000000 P 1 1.00 0.23264037500 1.0000000000 D 3 1.00 53.664776250 0.94532677800E-01 20.818919375 0.36468605240 8.0765715000 0.92631941360 D 1 1.00 3.1332561250 1.0000000000 D 1 1.00 1.2155273750 1.0000000000 D 1 1.00 0.47155637500 1.0000000000 F 1 1.00 4.3437361250 0.70247694460 F 1 1.00 1.5243515000 0.71170650010 G 1 1.00 2.5573863750 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Na 0 S 4 1.00 1671.8975852 0.11032403560 586.06975390 0.23139911840 218.34260520 0.59716976460 86.366033900 0.76004692450 S 1 1.00 36.219384800 1.0000000000 S 1 1.00 16.073013700 1.0000000000 S 1 1.00 7.5289891000 1.0000000000 S 1 1.00 3.7112547000 1.0000000000 S 1 1.00 1.9179111000 1.0000000000 S 1 1.00 1.0345305000 1.0000000000 S 1 1.00 0.57949570000 1.0000000000 S 1 1.00 0.33515430000 1.0000000000 S 1 1.00 0.19886430000 1.0000000000 S 1 1.00 0.12022300000 1.0000000000 S 1 1.00 0.73512900000E-01 1.0000000000 S 1 1.00 0.45123200000E-01 1.0000000000 P 4 1.00 349.75213850 0.92141663300E-01 136.72780630 0.26853372740 55.817015700 0.66812480140 23.726257200 0.68775635280 P 1 1.00 10.466263900 1.0000000000 P 1 1.00 4.7731711000 1.0000000000 P 1 1.00 2.2409850000 1.0000000000 P 1 1.00 1.0781356000 1.0000000000 P 1 1.00 0.52885540000 1.0000000000 P 1 1.00 0.26310130000 1.0000000000 P 1 1.00 0.13201540000 1.0000000000 P 1 1.00 0.66431100000E-01 1.0000000000 D 3 1.00 83.715935800 0.53289694100E-01 33.253314200 0.21338229650 13.842977800 0.60532532480 D 1 1.00 6.0067198000 0.76498984000 D 1 1.00 2.6999775000 1.0000000000 D 1 1.00 1.2484740000 1.0000000000 D 1 1.00 0.58938660000 1.0000000000 D 1 1.00 0.28178180000 1.0000000000 D 1 1.00 0.13529180000 1.0000000000 F 1 1.00 15.819398000 1.0000000000 F 1 1.00 5.2731318000 1.0000000000 F 1 1.00 1.7577169000 1.0000000000 F 1 1.00 0.58590333000 1.0000000000 G 1 1.00 3.6058159000 0.70713457060 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mg 0 S 4 1.00 2128.2495853 0.10643319350 807.93042050 0.16789291360 323.75323140 0.47543676830 136.77209260 0.69573362020 S 1 1.00 60.815703600 0.50039839520 S 1 1.00 28.404042900 1.0000000000 S 1 1.00 13.899707300 1.0000000000 S 1 1.00 7.1055414000 1.0000000000 S 1 1.00 3.7812917000 1.0000000000 S 1 1.00 2.0863957000 1.0000000000 S 1 1.00 1.1882511000 1.0000000000 S 1 1.00 0.69503590000 1.0000000000 S 1 1.00 0.41527650000 1.0000000000 S 1 1.00 0.25199010000 1.0000000000 S 1 1.00 0.15435110000 1.0000000000 S 1 1.00 0.94842800000E-01 1.0000000000 P 4 1.00 396.48152620 0.98933060200E-01 152.10945080 0.29527730960 61.142601000 0.71625501420 25.673860200 0.62450165300 P 1 1.00 11.222347800 1.0000000000 P 1 1.00 5.0860890000 1.0000000000 P 1 1.00 2.3792166000 1.0000000000 P 1 1.00 1.1430544000 1.0000000000 P 1 1.00 0.56095400000 1.0000000000 P 1 1.00 0.27957660000 1.0000000000 P 1 1.00 0.14065420000 1.0000000000 P 1 1.00 0.70986000000E-01 1.0000000000 D 3 1.00 101.57104280 0.86280837800E-01 42.395909800 0.31056467310 18.064561800 0.94662833300 D 1 1.00 7.8352029000 1.0000000000 D 1 1.00 3.4489951000 1.0000000000 D 1 1.00 1.5360109000 1.0000000000 D 1 1.00 0.68983670000 1.0000000000 D 1 1.00 0.31138900000 1.0000000000 D 1 1.00 0.14079840000 1.0000000000 F 1 1.00 13.370833500 1.0000000000 F 1 1.00 4.4569445400 1.0000000000 F 1 1.00 1.4856481000 1.0000000000 F 1 1.00 0.49521606000 1.0000000000 G 1 1.00 2.6887766000 0.82161405810 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Al 0 S 4 1.00 3311.4623116 0.89400873700E-01 818.81200300 0.27791074450 329.32328000 0.46314060040 148.01818310 0.70473389670 S 1 1.00 67.356956500 0.45124718400 S 1 1.00 30.711506400 1.0000000000 S 1 1.00 14.851531900 1.0000000000 S 1 1.00 7.5180147000 1.0000000000 S 1 1.00 3.9696099000 1.0000000000 S 1 1.00 2.1772745000 1.0000000000 S 1 1.00 1.2347125000 1.0000000000 S 1 1.00 0.72018170000 1.0000000000 S 1 1.00 0.42960500000 1.0000000000 S 1 1.00 0.26049410000 1.0000000000 S 1 1.00 0.16112590000 1.0000000000 S 1 1.00 0.10049820000 1.0000000000 P 2 1.00 440.45362800 0.12856231490 166.42160060 0.38949937390 P 1 1.00 66.033351800 0.91200985130 P 1 1.00 27.431395800 1.0000000000 P 1 1.00 11.888083200 1.0000000000 P 1 1.00 5.3525289000 1.0000000000 P 1 1.00 2.4920135000 1.0000000000 P 1 1.00 1.1934791000 1.0000000000 P 1 1.00 0.58461600000 1.0000000000 P 1 1.00 0.29111070000 1.0000000000 P 1 1.00 0.14641360000 1.0000000000 P 1 1.00 0.73885600000E-01 1.0000000000 D 2 1.00 100.72805830 0.91954745200E-01 38.055996000 0.39496875060 D 1 1.00 15.275436000 0.91408096520 D 1 1.00 6.4821533000 1.0000000000 D 1 1.00 2.8906045000 1.0000000000 D 1 1.00 1.3449804000 1.0000000000 D 1 1.00 0.64768250000 1.0000000000 D 1 1.00 0.31988040000 1.0000000000 D 1 1.00 0.16044870000 1.0000000000 D 1 1.00 0.80900100000E-01 1.0000000000 F 1 1.00 2.9655902000 0.91037479090 F 1 1.00 0.72215180000 0.41378465430 F 1 1.00 0.36857160000 1.0000000000 F 1 1.00 0.95697000000E-01 1.0000000000 G 1 1.00 0.57653060000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Si 0 S 4 1.00 2858.3388830 0.11468039050 1053.2201584 0.20561140910 410.83907790 0.55701966650 169.46032480 0.79643044120 S 1 1.00 73.795659900 1.0000000000 S 1 1.00 33.860090900 1.0000000000 S 1 1.00 16.328761300 1.0000000000 S 1 1.00 8.2510141000 1.0000000000 S 1 1.00 4.3529745000 1.0000000000 S 1 1.00 2.3876618000 1.0000000000 S 1 1.00 1.3551863000 1.0000000000 S 1 1.00 0.79169050000 1.0000000000 S 1 1.00 0.47327530000 1.0000000000 S 1 1.00 0.28771350000 1.0000000000 S 1 1.00 0.17670100000 1.0000000000 S 1 1.00 0.10889430000 1.0000000000 P 2 1.00 472.10027120 0.13853983480 178.62507500 0.40607980570 P 1 1.00 70.958635200 0.90327509960 P 1 1.00 29.506044000 1.0000000000 P 1 1.00 12.797091600 1.0000000000 P 1 1.00 5.7652107000 1.0000000000 P 1 1.00 2.6852880000 1.0000000000 P 1 1.00 1.2864019000 1.0000000000 P 1 1.00 0.63023470000 1.0000000000 P 1 1.00 0.31384940000 1.0000000000 P 1 1.00 0.15785290000 1.0000000000 P 1 1.00 0.79658200000E-01 1.0000000000 D 2 1.00 110.86571220 0.23711945870 41.883451300 0.97148050020 D 1 1.00 16.815337900 1.0000000000 D 1 1.00 7.1390557000 1.0000000000 D 1 1.00 3.1858809000 1.0000000000 D 1 1.00 1.4837982000 1.0000000000 D 1 1.00 0.71535550000 1.0000000000 D 1 1.00 0.35376180000 1.0000000000 D 1 1.00 0.17768980000 1.0000000000 D 1 1.00 0.89720500000E-01 1.0000000000 F 1 1.00 4.3695835000 0.90767291310 F 1 1.00 1.1183819000 0.41967830880 F 1 1.00 0.53867770000 1.0000000000 F 1 1.00 0.16592400000 1.0000000000 G 1 1.00 0.68448660000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** P 0 S 4 1.00 3184.8068027 0.12778276150 1332.8502381 0.12766335210 583.66215710 0.43878733100 267.05269600 0.61737949570 S 1 1.00 127.44821630 0.62744073090 S 1 1.00 63.311409700 1.0000000000 S 1 1.00 32.659417300 1.0000000000 S 1 1.00 17.447440200 1.0000000000 S 1 1.00 9.6232184000 1.0000000000 S 1 1.00 5.4612796000 1.0000000000 S 1 1.00 3.1771054000 1.0000000000 S 1 1.00 1.8870259000 1.0000000000 S 1 1.00 1.1393644000 1.0000000000 S 1 1.00 0.69617630000 1.0000000000 S 1 1.00 0.42845840000 1.0000000000 S 1 1.00 0.26433060000 1.0000000000 P 2 1.00 516.99040050 0.31907568270 193.43174330 0.94772923810 P 1 1.00 76.117926000 1.0000000000 P 1 1.00 31.407759600 1.0000000000 P 1 1.00 13.539519000 1.0000000000 P 1 1.00 6.0722814000 1.0000000000 P 1 1.00 2.8196165000 1.0000000000 P 1 1.00 1.3482686000 1.0000000000 P 1 1.00 0.65999920000 1.0000000000 P 1 1.00 0.32864820000 1.0000000000 P 1 1.00 0.16536110000 1.0000000000 P 1 1.00 0.83493100000E-01 1.0000000000 D 2 1.00 121.13078620 0.24263641220 45.336815900 0.97011729780 D 1 1.00 18.062322600 1.0000000000 D 1 1.00 7.6218265000 1.0000000000 D 1 1.00 3.3857032000 1.0000000000 D 1 1.00 1.5717380000 1.0000000000 D 1 1.00 0.75614540000 1.0000000000 D 1 1.00 0.37346170000 1.0000000000 D 1 1.00 0.18744900000 1.0000000000 D 1 1.00 0.94597000000E-01 1.0000000000 F 1 1.00 6.0884261000 0.88039792290 F 1 1.00 1.7078374000 0.47423569810 F 1 1.00 0.72972990000 1.0000000000 F 1 1.00 0.25826460000 1.0000000000 G 1 1.00 0.82094560000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** S 0 S 4 1.00 3681.2546546 0.12341736510 1517.4576115 0.13223165500 655.47777570 0.44181606220 296.27992100 0.63000228080 S 1 1.00 139.89368490 0.61251827460 S 1 1.00 68.857461400 1.0000000000 S 1 1.00 35.246371600 1.0000000000 S 1 1.00 18.710436800 1.0000000000 S 1 1.00 10.268200700 1.0000000000 S 1 1.00 5.8052483000 1.0000000000 S 1 1.00 3.3680961000 1.0000000000 S 1 1.00 1.9969333000 1.0000000000 S 1 1.00 1.2045075000 1.0000000000 S 1 1.00 0.73564560000 1.0000000000 S 1 1.00 0.45269780000 1.0000000000 S 1 1.00 0.27928470000 1.0000000000 P 2 1.00 559.06821640 0.31678690640 207.16076030 0.94849673480 P 1 1.00 80.853768600 1.0000000000 P 1 1.00 33.136945000 1.0000000000 P 1 1.00 14.208539100 1.0000000000 P 1 1.00 6.3466236000 1.0000000000 P 1 1.00 2.9386601000 1.0000000000 P 1 1.00 1.4026898000 1.0000000000 P 1 1.00 0.68600930000 1.0000000000 P 1 1.00 0.34150630000 1.0000000000 P 1 1.00 0.17185180000 1.0000000000 P 1 1.00 0.86792600000E-01 1.0000000000 D 2 1.00 141.18113580 0.23918518410 46.755847400 0.97097396860 D 1 1.00 19.311427100 1.0000000000 D 1 1.00 8.5935318000 1.0000000000 D 1 1.00 3.6964401000 1.0000000000 D 1 1.00 1.7159205000 1.0000000000 D 1 1.00 0.82562560000 1.0000000000 D 1 1.00 0.40789130000 1.0000000000 D 1 1.00 0.20480440000 1.0000000000 D 1 1.00 0.10339610000 1.0000000000 F 1 1.00 6.4406970000 1.0000000000 F 1 1.00 1.4844098000 1.0000000000 F 1 1.00 0.76197370000 1.0000000000 F 1 1.00 0.30601450000 1.0000000000 G 1 1.00 0.85880130000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cl 0 S 4 1.00 4314.4923040 0.11395213560 1746.8053292 0.13979051200 742.28921990 0.43542717540 330.60508710 0.64677864890 S 1 1.00 154.06627040 0.59962828300 S 1 1.00 74.966927200 1.0000000000 S 1 1.00 37.995926200 1.0000000000 S 1 1.00 20.002388300 1.0000000000 S 1 1.00 10.901937200 1.0000000000 S 1 1.00 6.1295625000 1.0000000000 S 1 1.00 3.5409446000 1.0000000000 S 1 1.00 2.0925534000 1.0000000000 S 1 1.00 1.2591195000 1.0000000000 S 1 1.00 0.76760920000 1.0000000000 S 1 1.00 0.47169260000 1.0000000000 S 1 1.00 0.29062480000 1.0000000000 P 2 1.00 608.03169010 0.15995124160 222.27188910 0.48790754470 P 1 1.00 85.750427500 0.85811527670 P 1 1.00 34.805163700 1.0000000000 P 1 1.00 14.807711900 1.0000000000 P 1 1.00 6.5744146000 1.0000000000 P 1 1.00 3.0306998000 1.0000000000 P 1 1.00 1.4422826000 1.0000000000 P 1 1.00 0.70407760000 1.0000000000 P 1 1.00 0.35016190000 1.0000000000 P 1 1.00 0.17613150000 1.0000000000 P 1 1.00 0.88932000000E-01 1.0000000000 D 2 1.00 195.87623440 0.20462580500 65.640547600 0.97884027290 D 1 1.00 27.113701200 1.0000000000 D 1 1.00 12.122090900 1.0000000000 D 1 1.00 5.5641243000 1.0000000000 D 1 1.00 2.5442859000 1.0000000000 D 1 1.00 1.1902538000 1.0000000000 D 1 1.00 0.56614650000 1.0000000000 D 1 1.00 0.27202310000 1.0000000000 D 1 1.00 0.13114600000 1.0000000000 F 1 1.00 8.5310850000 1.0000000000 F 1 1.00 2.4197055000 1.0000000000 F 1 1.00 0.89229250000 1.0000000000 F 1 1.00 0.35520240000 1.0000000000 G 1 1.00 1.0319843000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ar 0 S 4 1.00 5263.6806109 0.11395213560 2131.1025016 0.13979051200 905.59284828 0.43542717540 403.33820626 0.64677864890 S 1 1.00 187.96084989 0.59962828300 S 1 1.00 91.459651184 1.0000000000 S 1 1.00 46.355029964 1.0000000000 S 1 1.00 24.402913726 1.0000000000 S 1 1.00 13.300363384 1.0000000000 S 1 1.00 7.4780662500 1.0000000000 S 1 1.00 4.3199524120 1.0000000000 S 1 1.00 2.5529151480 1.0000000000 S 1 1.00 1.5361257900 1.0000000000 S 1 1.00 0.93648322400 1.0000000000 S 1 1.00 0.57546497200 1.0000000000 S 1 1.00 0.35456225600 1.0000000000 P 2 1.00 741.79866192 0.15995124160 271.17170470 0.48790754470 P 1 1.00 104.61552155 0.85811527670 P 1 1.00 42.462299714 1.0000000000 P 1 1.00 18.065408518 1.0000000000 P 1 1.00 8.0207858120 1.0000000000 P 1 1.00 3.6974537560 1.0000000000 P 1 1.00 1.7595847720 1.0000000000 P 1 1.00 0.85897467200 1.0000000000 P 1 1.00 0.42719751800 1.0000000000 P 1 1.00 0.21488043000 1.0000000000 P 1 1.00 0.10849704000 1.0000000000 D 2 1.00 238.96900597 0.20462580500 80.081468072 0.97884027290 D 1 1.00 33.078715464 1.0000000000 D 1 1.00 14.788950898 1.0000000000 D 1 1.00 6.7882316460 1.0000000000 D 1 1.00 3.1040287980 1.0000000000 D 1 1.00 1.4521096360 1.0000000000 D 1 1.00 0.69069873000 1.0000000000 D 1 1.00 0.33186818200 1.0000000000 D 1 1.00 0.15999812000 1.0000000000 F 1 1.00 10.407923700 1.0000000000 F 1 1.00 2.9520407100 1.0000000000 F 1 1.00 1.0885968500 1.0000000000 F 1 1.00 0.43334692800 1.0000000000 G 1 1.00 1.2590208460 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** K 0 S 4 1.00 8556.7117611 0.58244999200E-01 2844.1309483 0.16027104650 1000.6358930 0.48260690130 372.42375120 0.85907583520 S 1 1.00 146.50571650 1.0000000000 S 1 1.00 60.841537500 1.0000000000 S 1 1.00 26.630471400 1.0000000000 S 1 1.00 12.260505700 1.0000000000 S 1 1.00 5.9224570000 1.0000000000 S 1 1.00 2.9926280000 1.0000000000 S 1 1.00 1.5762429000 1.0000000000 S 1 1.00 0.86186480000 1.0000000000 S 1 1.00 0.48695920000 1.0000000000 S 1 1.00 0.28284750000 1.0000000000 S 1 1.00 0.16795210000 1.0000000000 S 1 1.00 0.10134170000 1.0000000000 S 1 1.00 0.61748500000E-01 1.0000000000 S 1 1.00 0.37747400000E-01 1.0000000000 P 4 1.00 1052.6413867 0.10187743430 434.19186590 0.24748061630 184.49004820 0.64811684610 80.607808000 0.71296485660 P 1 1.00 36.144274300 1.0000000000 P 1 1.00 16.596960700 1.0000000000 P 1 1.00 7.7864208000 1.0000000000 P 1 1.00 3.7229718000 1.0000000000 P 1 1.00 1.8094243000 1.0000000000 P 1 1.00 0.89142900000 1.0000000000 P 1 1.00 0.44388920000 1.0000000000 P 1 1.00 0.22274520000 1.0000000000 P 1 1.00 0.11229550000 1.0000000000 P 1 1.00 0.56701100000E-01 1.0000000000 D 3 1.00 245.92482630 0.10213111050 101.57598500 0.36732203880 43.458576900 0.92446944570 D 1 1.00 19.209577200 1.0000000000 D 1 1.00 8.7467662000 1.0000000000 D 1 1.00 4.0894440000 1.0000000000 D 1 1.00 1.9563381000 1.0000000000 D 1 1.00 0.95400030000 1.0000000000 D 1 1.00 0.47232430000 1.0000000000 D 1 1.00 0.23642810000 1.0000000000 D 1 1.00 0.11913610000 1.0000000000 D 1 1.00 0.60166400000E-01 1.0000000000 F 1 1.00 7.2556601000 1.0000000000 F 1 1.00 1.8118642000 1.0000000000 F 1 1.00 0.56214450000 1.0000000000 F 1 1.00 0.24760530000 1.0000000000 F 1 1.00 0.69923000000E-01 1.0000000000 G 1 1.00 5.3806511000 1.0000000000 G 1 1.00 1.7935531000 1.0000000000 G 1 1.00 0.59785110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ca 0 S 4 1.00 8607.0407970 0.93304673100E-01 2377.1114469 0.22163472340 1016.7996376 0.49030177960 426.24795940 0.83772098710 S 1 1.00 186.67611640 1.0000000000 S 1 1.00 85.428409300 1.0000000000 S 1 1.00 40.959701100 1.0000000000 S 1 1.00 20.206722100 1.0000000000 S 1 1.00 9.4283304000 1.0000000000 S 1 1.00 5.5105726000 1.0000000000 S 1 1.00 3.0283137000 1.0000000000 S 1 1.00 1.7139817000 1.0000000000 S 1 1.00 0.99528170000 1.0000000000 S 1 1.00 0.59049080000 1.0000000000 S 1 1.00 0.35634930000 1.0000000000 S 1 1.00 0.21772060000 1.0000000000 S 1 1.00 0.13536080000 1.0000000000 S 1 1.00 0.84369500000E-01 1.0000000000 P 4 1.00 1138.8086874 0.10492245550 474.01597370 0.25063279170 202.99877500 0.65172076050 89.287994000 0.70812042230 P 1 1.00 40.258820000 1.0000000000 P 1 1.00 18.569298900 1.0000000000 P 1 1.00 8.7423026000 1.0000000000 P 1 1.00 4.1909850000 1.0000000000 P 1 1.00 2.0406572000 1.0000000000 P 1 1.00 1.0065546000 1.0000000000 P 1 1.00 0.50155820000 1.0000000000 P 1 1.00 0.25176060000 1.0000000000 P 1 1.00 0.12693310000 1.0000000000 P 1 1.00 0.64092100000E-01 1.0000000000 D 3 1.00 272.63616470 0.10333704740 113.76137110 0.36782241050 49.089723300 0.92413642340 D 1 1.00 21.850638400 1.0000000000 D 1 1.00 10.004316700 1.0000000000 D 1 1.00 4.6969297000 1.0000000000 D 1 1.00 2.2536441000 1.0000000000 D 1 1.00 1.1011330000 1.0000000000 D 1 1.00 0.54579060000 1.0000000000 D 1 1.00 0.27335000000 1.0000000000 D 1 1.00 0.13776500000 1.0000000000 D 1 1.00 0.69577900000E-01 1.0000000000 F 1 1.00 20.718704800 0.78357965670 F 1 1.00 6.5897516000 0.62129133390 F 1 1.00 2.1054414000 1.0000000000 F 1 1.00 0.71674930000 1.0000000000 F 1 1.00 0.26329690000 1.0000000000 G 1 1.00 7.1749170000 1.0000000000 G 1 1.00 2.3916390000 1.0000000000 G 1 1.00 0.79721300000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Sc 0 S 4 1.00 7401.1069718 0.10136123270 3076.1548162 0.10934157160 1328.0304837 0.39031309750 594.96143470 0.59960760670 S 1 1.00 276.29431170 0.68256627890 S 1 1.00 132.83215310 1.0000000000 S 1 1.00 66.015927800 1.0000000000 S 1 1.00 33.860365000 1.0000000000 S 1 1.00 17.890798300 1.0000000000 S 1 1.00 9.7179410000 1.0000000000 S 1 1.00 5.4143983000 1.0000000000 S 1 1.00 3.0867257000 1.0000000000 S 1 1.00 1.7958801000 1.0000000000 S 1 1.00 1.0633404000 1.0000000000 S 1 1.00 0.63885040000 1.0000000000 S 1 1.00 0.38825360000 1.0000000000 S 1 1.00 0.23792000000 1.0000000000 S 1 1.00 0.14652800000 1.0000000000 S 1 1.00 0.90393500000E-01 1.0000000000 P 2 1.00 1209.5774080 0.10986279520 503.56648730 0.26049312760 P 1 1.00 215.68862450 0.66851272260 P 1 1.00 94.882537300 0.68786934540 P 1 1.00 42.786187200 1.0000000000 P 1 1.00 19.736853500 1.0000000000 P 1 1.00 9.2926461000 1.0000000000 P 1 1.00 4.4550541000 1.0000000000 P 1 1.00 2.1693187000 1.0000000000 P 1 1.00 1.0700432000 1.0000000000 P 1 1.00 0.53320140000 1.0000000000 P 1 1.00 0.26764580000 1.0000000000 P 1 1.00 0.13494240000 1.0000000000 P 1 1.00 0.68136200000E-01 1.0000000000 D 2 1.00 295.17422230 0.10490731470 123.07717930 0.37099485380 D 1 1.00 53.077655100 0.92269023720 D 1 1.00 23.614136700 1.0000000000 D 1 1.00 10.807555300 1.0000000000 D 1 1.00 5.0725646000 1.0000000000 D 1 1.00 2.4333752000 1.0000000000 D 1 1.00 1.1887896000 1.0000000000 D 1 1.00 0.58919350000 1.0000000000 D 1 1.00 0.29507740000 1.0000000000 D 1 1.00 0.14871400000 1.0000000000 D 1 1.00 0.75107700000E-01 1.0000000000 F 2 1.00 79.221293200 0.16870458270 28.200961300 0.60310351540 F 1 1.00 12.096463400 0.77961844100 F 1 1.00 5.6401105000 1.0000000000 F 1 1.00 2.6962967000 1.0000000000 F 1 1.00 1.2813308000 1.0000000000 F 1 1.00 0.58143880000 1.0000000000 F 1 1.00 0.32270480000 1.0000000000 F 1 1.00 0.16241240000 1.0000000000 F 1 1.00 0.82826600000E-01 1.0000000000 G 3 1.00 17.888815600 0.10867162460 7.8402560000 0.34976722770 3.4365053000 0.69871768760 G 1 1.00 1.5063762000 0.61452986700 G 1 1.00 0.66034520000 1.0000000000 G 1 1.00 0.28948190000 1.0000000000 G 1 1.00 0.12690420000 1.0000000000 H 1 1.00 4.1350994700 1.0000000000 H 1 1.00 1.5669712533 1.0000000000 H 1 1.00 0.59379440000 1.0000000000 I 1 1.00 2.5455023078 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ti 0 S 4 1.00 7483.6549554 0.11219563360 3143.3098572 0.11488472220 1369.9603810 0.40723251270 618.96156900 0.60995998370 S 1 1.00 289.58317520 0.66054836250 S 1 1.00 140.11465850 1.0000000000 S 1 1.00 70.010802100 1.0000000000 S 1 1.00 36.066959100 1.0000000000 S 1 1.00 19.121763200 1.0000000000 S 1 1.00 10.412369200 1.0000000000 S 1 1.00 5.8106202000 1.0000000000 S 1 1.00 3.3152447000 1.0000000000 S 1 1.00 1.9289551000 1.0000000000 S 1 1.00 1.1414713000 1.0000000000 S 1 1.00 0.68502100000 1.0000000000 S 1 1.00 0.41566550000 1.0000000000 S 1 1.00 0.25424150000 1.0000000000 S 1 1.00 0.15625700000 1.0000000000 S 1 1.00 0.96190400000E-01 1.0000000000 P 2 1.00 1275.6414308 0.15438929110 530.56489100 0.36376500900 P 1 1.00 227.06575330 0.91860707870 P 1 1.00 99.817663600 1.0000000000 P 1 1.00 44.985531800 1.0000000000 P 1 1.00 20.741665600 1.0000000000 P 1 1.00 9.7621623000 1.0000000000 P 1 1.00 4.6788658000 1.0000000000 P 1 1.00 2.2778600000 1.0000000000 P 1 1.00 1.1234417000 1.0000000000 P 1 1.00 0.55977000000 1.0000000000 P 1 1.00 0.28097320000 1.0000000000 P 1 1.00 0.14166070000 1.0000000000 P 1 1.00 0.71528400000E-01 1.0000000000 D 2 1.00 312.21120990 0.27530572600 130.06816520 0.96135672730 D 1 1.00 56.049660900 1.0000000000 D 1 1.00 24.919738300 1.0000000000 D 1 1.00 11.398525700 1.0000000000 D 1 1.00 5.3473043000 1.0000000000 D 1 1.00 2.5640981000 1.0000000000 D 1 1.00 1.2522073000 1.0000000000 D 1 1.00 0.62043580000 1.0000000000 D 1 1.00 0.31064090000 1.0000000000 D 1 1.00 0.15651940000 1.0000000000 D 1 1.00 0.79031000000E-01 1.0000000000 F 2 1.00 85.392186900 0.18000085170 30.350058900 0.63909241820 F 1 1.00 12.891640000 0.74777040220 F 1 1.00 5.8660783000 1.0000000000 F 1 1.00 2.8161869000 1.0000000000 F 1 1.00 1.3447781000 1.0000000000 F 1 1.00 0.62866980000 1.0000000000 F 1 1.00 0.34526080000 1.0000000000 F 1 1.00 0.17377850000 1.0000000000 F 1 1.00 0.89509300000E-01 1.0000000000 G 3 1.00 19.107490900 0.14474470890 7.4952812000 0.49602644430 3.0969354000 0.73922507140 G 1 1.00 1.3349679000 0.43191785050 G 1 1.00 0.59380300000 1.0000000000 G 1 1.00 0.26927990000 1.0000000000 G 1 1.00 0.12291320000 1.0000000000 H 1 1.00 5.0924358243 1.0000000000 H 1 1.00 1.8927645467 1.0000000000 H 1 1.00 0.70350570000 1.0000000000 I 1 1.00 3.1046387849 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** V 0 S 4 1.00 7246.8833410 0.16592394280 3074.4349276 0.15879327990 1352.5188411 0.55778705750 616.41050480 0.79757603900 S 1 1.00 290.71237050 1.0000000000 S 1 1.00 141.70051970 1.0000000000 S 1 1.00 71.280020400 1.0000000000 S 1 1.00 36.944547700 1.0000000000 S 1 1.00 19.694221000 1.0000000000 S 1 1.00 10.776415100 1.0000000000 S 1 1.00 6.0397647000 1.0000000000 S 1 1.00 3.4590999000 1.0000000000 S 1 1.00 2.0193816000 1.0000000000 S 1 1.00 1.1984875000 1.0000000000 S 1 1.00 0.72110040000 1.0000000000 S 1 1.00 0.43857160000 1.0000000000 S 1 1.00 0.26881970000 1.0000000000 S 1 1.00 0.16554650000 1.0000000000 S 1 1.00 0.10210810000 1.0000000000 P 2 1.00 1334.5791028 0.15790534020 553.82554000 0.37004282130 P 1 1.00 236.55796990 0.91549670340 P 1 1.00 103.81806420 1.0000000000 P 1 1.00 46.724004200 1.0000000000 P 1 1.00 21.519248300 1.0000000000 P 1 1.00 10.119321700 1.0000000000 P 1 1.00 4.8468888000 1.0000000000 P 1 1.00 2.3585762000 1.0000000000 P 1 1.00 1.1629044000 1.0000000000 P 1 1.00 0.57933470000 1.0000000000 P 1 1.00 0.29077160000 1.0000000000 P 1 1.00 0.14659800000 1.0000000000 P 1 1.00 0.74021400000E-01 1.0000000000 D 2 1.00 331.18409300 0.27703840200 137.31450980 0.96085884700 D 1 1.00 58.935739000 1.0000000000 D 1 1.00 26.117434700 1.0000000000 D 1 1.00 11.915653000 1.0000000000 D 1 1.00 5.5790656000 1.0000000000 D 1 1.00 2.6715478000 1.0000000000 D 1 1.00 1.3035104000 1.0000000000 D 1 1.00 0.64552410000 1.0000000000 D 1 1.00 0.32312780000 1.0000000000 D 1 1.00 0.16280160000 1.0000000000 D 1 1.00 0.82203100000E-01 1.0000000000 F 2 1.00 93.009121200 0.27383785940 33.189609100 0.96177587140 F 1 1.00 14.194728800 1.0000000000 F 1 1.00 6.5084919000 1.0000000000 F 1 1.00 3.1108199000 1.0000000000 F 1 1.00 1.4661582000 1.0000000000 F 1 1.00 0.65511980000 1.0000000000 F 1 1.00 0.35943830000 1.0000000000 F 1 1.00 0.18085550000 1.0000000000 F 1 1.00 0.93154500000E-01 1.0000000000 G 3 1.00 32.327836200 0.84655265800E-01 12.828130900 0.33184414350 5.7025233000 0.69018933220 G 1 1.00 2.6423158000 0.63745716420 G 1 1.00 1.2696260000 1.0000000000 G 1 1.00 0.63417220000 1.0000000000 G 1 1.00 0.32308320000 1.0000000000 H 1 1.00 5.8639406665 1.0000000000 H 1 1.00 2.0951478556 1.0000000000 H 1 1.00 0.74858270000 1.0000000000 I 1 1.00 3.5051137945 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cr 0 S 4 1.00 8420.8162493 0.15106942110 3506.0680298 0.15983552740 1516.0533452 0.54694735650 680.18718240 0.80776186060 S 1 1.00 316.28841540 1.0000000000 S 1 1.00 152.23862580 1.0000000000 S 1 1.00 75.739045800 1.0000000000 S 1 1.00 38.882347300 1.0000000000 S 1 1.00 20.559963800 1.0000000000 S 1 1.00 11.174887100 1.0000000000 S 1 1.00 6.2293535000 1.0000000000 S 1 1.00 3.5527626000 1.0000000000 S 1 1.00 2.0676498000 1.0000000000 S 1 1.00 1.2245172000 1.0000000000 S 1 1.00 0.73578690000 1.0000000000 S 1 1.00 0.44720090000 1.0000000000 S 1 1.00 0.27405240000 1.0000000000 S 1 1.00 0.16878240000 1.0000000000 S 1 1.00 0.10412230000 1.0000000000 P 2 1.00 1409.6501487 0.15936964490 580.39985860 0.37580898920 P 1 1.00 246.22873860 0.91289042050 P 1 1.00 107.43978120 1.0000000000 P 1 1.00 48.122386400 1.0000000000 P 1 1.00 22.077378200 1.0000000000 P 1 1.00 10.350294500 1.0000000000 P 1 1.00 4.9462592000 1.0000000000 P 1 1.00 2.4030720000 1.0000000000 P 1 1.00 1.1836106000 1.0000000000 P 1 1.00 0.58930130000 1.0000000000 P 1 1.00 0.29569550000 1.0000000000 P 1 1.00 0.14907060000 1.0000000000 P 1 1.00 0.75269900000E-01 1.0000000000 D 2 1.00 350.76509000 0.27710403850 144.05756800 0.96083992000 D 1 1.00 61.338769000 1.0000000000 D 1 1.00 27.005945300 1.0000000000 D 1 1.00 12.257912100 1.0000000000 D 1 1.00 5.7171227000 1.0000000000 D 1 1.00 2.7301298000 1.0000000000 D 1 1.00 1.3297033000 1.0000000000 D 1 1.00 0.65782010000 1.0000000000 D 1 1.00 0.32913100000 1.0000000000 D 1 1.00 0.16580690000 1.0000000000 D 1 1.00 0.83720500000E-01 1.0000000000 F 2 1.00 100.29027630 0.27572359710 35.476343100 0.96123696250 F 1 1.00 15.087961200 1.0000000000 F 1 1.00 6.7782475000 1.0000000000 F 1 1.00 3.2296397000 1.0000000000 F 1 1.00 1.5180096000 1.0000000000 F 1 1.00 0.66572650000 1.0000000000 F 1 1.00 0.36805350000 1.0000000000 F 1 1.00 0.18512240000 1.0000000000 F 1 1.00 0.95352300000E-01 1.0000000000 G 3 1.00 36.770795100 0.75554041900E-01 15.236872700 0.32125415810 6.6534023000 0.69824763400 G 1 1.00 3.0321668000 0.63524608950 G 1 1.00 1.4263419000 1.0000000000 G 1 1.00 0.68417190000 1.0000000000 G 1 1.00 0.33034490000 1.0000000000 H 1 1.00 6.6485094388 1.0000000000 H 1 1.00 2.2860039774 1.0000000000 H 1 1.00 0.78601290000 1.0000000000 I 1 1.00 3.8985278017 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mn 0 S 4 1.00 9788.4866108 0.13660023300 4008.7557696 0.16334008080 1707.3467639 0.52938590560 755.53022200 0.82122527810 S 1 1.00 346.99674370 1.0000000000 S 1 1.00 165.19176370 1.0000000000 S 1 1.00 81.395927300 1.0000000000 S 1 1.00 41.442134000 1.0000000000 S 1 1.00 21.761540900 1.0000000000 S 1 1.00 11.760767100 1.0000000000 S 1 1.00 6.5264617000 1.0000000000 S 1 1.00 3.7095620000 1.0000000000 S 1 1.00 2.1537198000 1.0000000000 S 1 1.00 1.2735462000 1.0000000000 S 1 1.00 0.76464930000 1.0000000000 S 1 1.00 0.46465560000 1.0000000000 S 1 1.00 0.28481860000 1.0000000000 S 1 1.00 0.17550210000 1.0000000000 S 1 1.00 0.10833220000 1.0000000000 P 2 1.00 1463.0145205 0.39413987870 602.83382780 0.91905046440 P 1 1.00 255.91596090 1.0000000000 P 1 1.00 111.72974550 1.0000000000 P 1 1.00 50.067349400 1.0000000000 P 1 1.00 22.978402400 1.0000000000 P 1 1.00 10.775912200 1.0000000000 P 1 1.00 5.1508015000 1.0000000000 P 1 1.00 2.5028391000 1.0000000000 P 1 1.00 1.2328755000 1.0000000000 P 1 1.00 0.61386510000 1.0000000000 P 1 1.00 0.30802890000 1.0000000000 P 1 1.00 0.15528930000 1.0000000000 P 1 1.00 0.78409900000E-01 1.0000000000 D 2 1.00 369.60918890 0.27884257680 151.25024570 0.96033682500 D 1 1.00 64.206540500 1.0000000000 D 1 1.00 28.198648800 1.0000000000 D 1 1.00 12.774280500 1.0000000000 D 1 1.00 5.9491702000 1.0000000000 D 1 1.00 2.8379600000 1.0000000000 D 1 1.00 1.3812747000 1.0000000000 D 1 1.00 0.68306550000 1.0000000000 D 1 1.00 0.34170200000 1.0000000000 D 1 1.00 0.17213230000 1.0000000000 D 1 1.00 0.86914400000E-01 1.0000000000 F 2 1.00 106.38625990 0.28225855800 37.807641300 0.95933836910 F 1 1.00 16.171535700 1.0000000000 F 1 1.00 7.2306715000 1.0000000000 F 1 1.00 3.4170401000 1.0000000000 F 1 1.00 1.6045253000 1.0000000000 F 1 1.00 0.70733480000 1.0000000000 F 1 1.00 0.38576340000 1.0000000000 F 1 1.00 0.19398950000 1.0000000000 F 1 1.00 0.99919500000E-01 1.0000000000 G 3 1.00 42.507457800 0.81593185200E-01 17.173096300 0.33277631560 7.7297774000 0.68855138800 G 1 1.00 3.6090220000 0.63913962640 G 1 1.00 1.7234279000 1.0000000000 G 1 1.00 0.87056730000 1.0000000000 G 1 1.00 0.43931090000 1.0000000000 H 1 1.00 8.0012528796 1.0000000000 H 1 1.00 2.6007191764 1.0000000000 H 1 1.00 0.84734477000 1.0000000000 I 1 1.00 4.5603442468 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Fe 0 S 4 1.00 10075.767577 0.14076595210 4123.8141279 0.16775467190 1755.2510410 0.53356871690 776.24444640 0.81691354570 S 1 1.00 356.28896950 1.0000000000 S 1 1.00 169.51058970 1.0000000000 S 1 1.00 83.472560000 1.0000000000 S 1 1.00 42.473388400 1.0000000000 S 1 1.00 22.289446200 1.0000000000 S 1 1.00 12.038743900 1.0000000000 S 1 1.00 6.6766745000 1.0000000000 S 1 1.00 3.7926508000 1.0000000000 S 1 1.00 2.2006353000 1.0000000000 S 1 1.00 1.3005078000 1.0000000000 S 1 1.00 0.78037000000 1.0000000000 S 1 1.00 0.47392540000 1.0000000000 S 1 1.00 0.29032740000 1.0000000000 S 1 1.00 0.17878990000 1.0000000000 S 1 1.00 0.11029600000 1.0000000000 P 2 1.00 1528.7316082 0.39391543740 626.35127810 0.91914668480 P 1 1.00 264.59724050 1.0000000000 P 1 1.00 115.03862010 1.0000000000 P 1 1.00 51.371419200 1.0000000000 P 1 1.00 23.510732100 1.0000000000 P 1 1.00 11.001328600 1.0000000000 P 1 1.00 5.2498923000 1.0000000000 P 1 1.00 2.5480226000 1.0000000000 P 1 1.00 1.2541853000 1.0000000000 P 1 1.00 0.62420750000 1.0000000000 P 1 1.00 0.31315830000 1.0000000000 P 1 1.00 0.15786760000 1.0000000000 P 1 1.00 0.79711800000E-01 1.0000000000 D 2 1.00 385.99226310 0.27990362280 156.99926800 0.96002810480 D 1 1.00 66.308046700 1.0000000000 D 1 1.00 29.000408700 1.0000000000 D 1 1.00 13.094271400 1.0000000000 D 1 1.00 6.0830315000 1.0000000000 D 1 1.00 2.8966803000 1.0000000000 D 1 1.00 1.4082242000 1.0000000000 D 1 1.00 0.69593210000 1.0000000000 D 1 1.00 0.34803490000 1.0000000000 D 1 1.00 0.17530930000 1.0000000000 D 1 1.00 0.88518600000E-01 1.0000000000 F 2 1.00 112.41100300 0.28889166410 40.062476500 0.95736179500 F 1 1.00 17.195275900 1.0000000000 F 1 1.00 7.6948910000 1.0000000000 F 1 1.00 3.6191544000 1.0000000000 F 1 1.00 1.6841143000 1.0000000000 F 1 1.00 0.74224540000 1.0000000000 F 1 1.00 0.39759780000 1.0000000000 F 1 1.00 0.19990660000 1.0000000000 F 1 1.00 0.10297590000 1.0000000000 G 3 1.00 46.935837700 0.87702944600E-01 19.023965700 0.34588764800 8.5803671000 0.70400378750 G 1 1.00 4.0100647000 0.61404282880 G 1 1.00 1.9343461000 1.0000000000 G 1 1.00 0.96704210000 1.0000000000 G 1 1.00 0.49258230000 1.0000000000 H 1 1.00 9.3539962852 1.0000000000 H 1 1.00 2.9154343657 1.0000000000 H 1 1.00 0.90867660000 1.0000000000 I 1 1.00 5.2221606857 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Co 0 S 4 1.00 10681.945622 0.13552329820 4311.8060438 0.17551538050 1811.9989277 0.53427667190 792.05259070 0.81570596710 S 1 1.00 359.73086030 1.0000000000 S 1 1.00 169.54159720 1.0000000000 S 1 1.00 82.795918500 1.0000000000 S 1 1.00 41.825610800 1.0000000000 S 1 1.00 21.814586300 1.0000000000 S 1 1.00 11.721831700 1.0000000000 S 1 1.00 6.4738351000 1.0000000000 S 1 1.00 3.6654054000 1.0000000000 S 1 1.00 2.1215801000 1.0000000000 S 1 1.00 1.2516094000 1.0000000000 S 1 1.00 0.75017970000 1.0000000000 S 1 1.00 0.45529730000 1.0000000000 S 1 1.00 0.27883520000 1.0000000000 S 1 1.00 0.17170030000 1.0000000000 S 1 1.00 0.10592240000 1.0000000000 P 2 1.00 1557.7963751 0.39243862140 630.15607020 0.91977819520 P 1 1.00 263.27137260 1.0000000000 P 1 1.00 113.38767640 1.0000000000 P 1 1.00 50.238102000 1.0000000000 P 1 1.00 22.846201700 1.0000000000 P 1 1.00 10.637216400 1.0000000000 P 1 1.00 5.0571995000 1.0000000000 P 1 1.00 2.4480253000 1.0000000000 P 1 1.00 1.2028999000 1.0000000000 P 1 1.00 0.59809880000 1.0000000000 P 1 1.00 0.29992870000 1.0000000000 P 1 1.00 0.15118180000 1.0000000000 P 1 1.00 0.76335900000E-01 1.0000000000 D 2 1.00 392.17544220 0.28142678680 158.05977040 0.95958270290 D 1 1.00 66.244486300 1.0000000000 D 1 1.00 28.791345800 1.0000000000 D 1 1.00 12.935822500 1.0000000000 D 1 1.00 5.9871856000 1.0000000000 D 1 1.00 2.8436179000 1.0000000000 D 1 1.00 1.3801307000 1.0000000000 D 1 1.00 0.68143440000 1.0000000000 D 1 1.00 0.34066860000 1.0000000000 D 1 1.00 0.17159930000 1.0000000000 D 1 1.00 0.86655500000E-01 1.0000000000 F 2 1.00 117.41445380 0.29955181600 41.781685800 0.95408003310 F 1 1.00 17.978471400 1.0000000000 F 1 1.00 7.9363928000 1.0000000000 F 1 1.00 3.6932116000 1.0000000000 F 1 1.00 1.6914194000 1.0000000000 F 1 1.00 0.72996190000 1.0000000000 F 1 1.00 0.38917750000 1.0000000000 F 1 1.00 0.19299360000 1.0000000000 F 1 1.00 0.98037900000E-01 1.0000000000 G 3 1.00 44.977435600 0.12680357770 18.760541600 0.47555476860 8.0865939000 0.87049900330 G 1 1.00 3.5786396000 1.0000000000 G 1 1.00 1.6144489000 1.0000000000 G 1 1.00 0.73692160000 1.0000000000 G 1 1.00 0.33769800000 1.0000000000 H 1 1.00 9.3259890859 1.0000000000 H 1 1.00 2.8245402122 1.0000000000 H 1 1.00 0.85546180000 1.0000000000 I 1 1.00 5.1324098815 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ni 0 S 4 1.00 12568.452328 0.12515013080 5031.5531517 0.17092277490 2098.4934844 0.51805781970 910.98513100 0.82869713720 S 1 1.00 411.19404270 1.0000000000 S 1 1.00 192.73602100 1.0000000000 S 1 1.00 93.673677200 1.0000000000 S 1 1.00 47.127397300 1.0000000000 S 1 1.00 24.495927800 1.0000000000 S 1 1.00 13.126245700 1.0000000000 S 1 1.00 7.2339005000 1.0000000000 S 1 1.00 4.0892890000 1.0000000000 S 1 1.00 2.3644300000 1.0000000000 S 1 1.00 1.3940447000 1.0000000000 S 1 1.00 0.83537850000 1.0000000000 S 1 1.00 0.50705910000 1.0000000000 S 1 1.00 0.31063870000 1.0000000000 S 1 1.00 0.19137440000 1.0000000000 S 1 1.00 0.11812050000 1.0000000000 P 2 1.00 1651.5234335 0.39749632470 673.15399300 0.91760376630 P 1 1.00 283.09073860 1.0000000000 P 1 1.00 122.60824210 1.0000000000 P 1 1.00 54.577349600 1.0000000000 P 1 1.00 24.913518100 1.0000000000 P 1 1.00 11.634173100 1.0000000000 P 1 1.00 5.5434784000 1.0000000000 P 1 1.00 2.6876339000 1.0000000000 P 1 1.00 1.3219852000 1.0000000000 P 1 1.00 0.65769130000 1.0000000000 P 1 1.00 0.32989830000 1.0000000000 P 1 1.00 0.16629910000 1.0000000000 P 1 1.00 0.83969000000E-01 1.0000000000 D 2 1.00 417.59552060 0.28338189590 168.75330100 0.95900714340 D 1 1.00 70.883582100 1.0000000000 D 1 1.00 30.863071400 1.0000000000 D 1 1.00 13.886051200 1.0000000000 D 1 1.00 6.4336096000 1.0000000000 D 1 1.00 3.0577866000 1.0000000000 D 1 1.00 1.4846949000 1.0000000000 D 1 1.00 0.73320040000 1.0000000000 D 1 1.00 0.36655520000 1.0000000000 D 1 1.00 0.18462330000 1.0000000000 D 1 1.00 0.93221500000E-01 1.0000000000 F 2 1.00 132.27406500 0.29045405150 47.418487200 0.95688894020 F 1 1.00 20.435010900 1.0000000000 F 1 1.00 9.1185153000 1.0000000000 F 1 1.00 4.2551704000 1.0000000000 F 1 1.00 1.9454244000 1.0000000000 F 1 1.00 0.85902690000 1.0000000000 F 1 1.00 0.44647560000 1.0000000000 F 1 1.00 0.22041730000 1.0000000000 F 1 1.00 0.11143380000 1.0000000000 G 3 1.00 55.100511900 0.10697581900 21.336895200 0.41915892300 9.5934350000 0.69684773090 G 1 1.00 4.4292164000 0.57207098450 G 1 1.00 2.0409024000 1.0000000000 G 1 1.00 0.98787700000 1.0000000000 G 1 1.00 0.47654720000 1.0000000000 H 1 1.00 11.449128764 1.0000000000 H 1 1.00 3.4665509924 1.0000000000 H 1 1.00 1.0495974000 1.0000000000 I 1 1.00 6.2999197358 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cu 0 S 4 1.00 13154.773788 0.12483602180 5234.9469050 0.17466952170 2171.2439054 0.52085031890 937.75342990 0.82620909650 S 1 1.00 421.29720250 1.0000000000 S 1 1.00 196.63377300 1.0000000000 S 1 1.00 95.203923000 1.0000000000 S 1 1.00 47.735237700 1.0000000000 S 1 1.00 24.738302000 1.0000000000 S 1 1.00 13.222158000 1.0000000000 S 1 1.00 7.2708750000 1.0000000000 S 1 1.00 4.1026961000 1.0000000000 S 1 1.00 2.3686256000 1.0000000000 S 1 1.00 1.3948246000 1.0000000000 S 1 1.00 0.83503510000 1.0000000000 S 1 1.00 0.50645760000 1.0000000000 S 1 1.00 0.31007380000 1.0000000000 S 1 1.00 0.19092190000 1.0000000000 S 1 1.00 0.11778020000 1.0000000000 P 2 1.00 1699.9508358 0.39833009820 688.60457270 0.91724213430 P 1 1.00 288.03329660 1.0000000000 P 1 1.00 124.17826200 1.0000000000 P 1 1.00 55.065566300 1.0000000000 P 1 1.00 25.058705500 1.0000000000 P 1 1.00 11.673631800 1.0000000000 P 1 1.00 5.5521750000 1.0000000000 P 1 1.00 2.6883929000 1.0000000000 P 1 1.00 1.3212553000 1.0000000000 P 1 1.00 0.65701600000 1.0000000000 P 1 1.00 0.32948950000 1.0000000000 P 1 1.00 0.16608410000 1.0000000000 P 1 1.00 0.83860500000E-01 1.0000000000 D 2 1.00 472.33551230 0.28338189590 155.38595120 0.95900714340 D 1 1.00 64.925930900 1.0000000000 D 1 1.00 29.881915100 1.0000000000 D 1 1.00 14.804201500 1.0000000000 D 1 1.00 6.4439904000 1.0000000000 D 1 1.00 3.0570706000 1.0000000000 D 1 1.00 1.4825524000 1.0000000000 D 1 1.00 0.73163360000 1.0000000000 D 1 1.00 0.36565620000 1.0000000000 D 1 1.00 0.18415490000 1.0000000000 D 1 1.00 0.92984300000E-01 1.0000000000 F 2 1.00 139.11186630 0.29681149600 49.807887700 0.95493608990 F 1 1.00 21.434763900 1.0000000000 F 1 1.00 9.4252553000 1.0000000000 F 1 1.00 4.3346328000 1.0000000000 F 1 1.00 1.9439700000 1.0000000000 F 1 1.00 0.87198350000 1.0000000000 F 1 1.00 0.45251650000 1.0000000000 F 1 1.00 0.22225260000 1.0000000000 F 1 1.00 0.11179000000 1.0000000000 G 3 1.00 58.046159500 0.10697581900 24.533711400 0.41915892300 10.736122100 0.69684773090 G 1 1.00 4.8310946000 1.0000000000 G 1 1.00 2.2187485000 1.0000000000 G 1 1.00 1.0317571000 1.0000000000 G 1 1.00 0.48179710000 1.0000000000 H 1 1.00 7.4301842578 1.0000000000 H 1 1.00 2.6524453098 1.0000000000 H 1 1.00 0.94687640000 1.0000000000 I 1 1.00 4.4393870506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Zn 0 S 4 1.00 13633.685831 0.12135297150 5322.9270430 0.18178498540 2169.1328768 0.52752149860 921.82771570 0.82094381290 S 1 1.00 408.11919630 1.0000000000 S 1 1.00 187.99777220 1.0000000000 S 1 1.00 89.971293900 1.0000000000 S 1 1.00 44.657502500 1.0000000000 S 1 1.00 22.944008100 1.0000000000 S 1 1.00 12.174800500 1.0000000000 S 1 1.00 6.6556733000 1.0000000000 S 1 1.00 3.7382364000 1.0000000000 S 1 1.00 2.1507187000 1.0000000000 S 1 1.00 1.2633873000 1.0000000000 S 1 1.00 0.75513570000 1.0000000000 S 1 1.00 0.45757910000 1.0000000000 S 1 1.00 0.28003350000 1.0000000000 S 1 1.00 0.17240730000 1.0000000000 S 1 1.00 0.10635860000 1.0000000000 P 2 1.00 1755.8281517 0.39008540930 694.02439470 0.92077867780 P 1 1.00 284.19283410 1.0000000000 P 1 1.00 120.32411410 1.0000000000 P 1 1.00 52.558510200 1.0000000000 P 1 1.00 23.628000400 1.0000000000 P 1 1.00 10.902879900 1.0000000000 P 1 1.00 5.1489663000 1.0000000000 P 1 1.00 2.4808533000 1.0000000000 P 1 1.00 1.2154418000 1.0000000000 P 1 1.00 0.60338240000 1.0000000000 P 1 1.00 0.30240390000 1.0000000000 P 1 1.00 0.15243440000 1.0000000000 P 1 1.00 0.76986600000E-01 1.0000000000 D 2 1.00 459.81164380 0.28338189590 190.05553160 0.95900714340 D 1 1.00 80.720176200 1.0000000000 D 1 1.00 35.149680700 1.0000000000 D 1 1.00 15.655005800 1.0000000000 D 1 1.00 7.1130249000 1.0000000000 D 1 1.00 3.2879756000 1.0000000000 D 1 1.00 1.5417514000 1.0000000000 D 1 1.00 0.73112810000 1.0000000000 D 1 1.00 0.34954410000 1.0000000000 D 1 1.00 0.16793520000 1.0000000000 D 1 1.00 0.80815500000E-01 1.0000000000 F 2 1.00 284.50251070 0.72709762400E-01 106.70709050 0.39582957710 F 1 1.00 45.159984800 0.91544100650 F 1 1.00 20.527265400 1.0000000000 F 1 1.00 9.3305750000 1.0000000000 F 1 1.00 4.2411704000 1.0000000000 F 1 1.00 1.8535901000 1.0000000000 F 1 1.00 0.82538840000 1.0000000000 F 1 1.00 0.37517650000 1.0000000000 F 1 1.00 0.65496800000E-01 1.0000000000 G 3 1.00 63.677919600 0.10697581900 26.741171300 0.41915892300 11.706523100 0.69684773090 G 1 1.00 5.2997701000 1.0000000000 G 1 1.00 2.4592898000 1.0000000000 G 1 1.00 1.1585798000 1.0000000000 G 1 1.00 0.54859560000 1.0000000000 H 1 1.00 7.6530892578 1.0000000000 H 1 1.00 2.7320183098 1.0000000000 H 1 1.00 0.97528269000 1.0000000000 I 1 1.00 4.5725686506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ga 0 S 4 1.00 15084.392895 0.14339727980 6293.1784189 0.15249165500 2720.6741623 0.53779354740 1217.8278876 0.81667717960 S 1 1.00 563.86853570 1.0000000000 S 1 1.00 269.75503360 1.0000000000 S 1 1.00 133.17188140 1.0000000000 S 1 1.00 67.746990400 1.0000000000 S 1 1.00 35.458050300 1.0000000000 S 1 1.00 19.060242700 1.0000000000 S 1 1.00 10.502685100 1.0000000000 S 1 1.00 5.9201047000 1.0000000000 S 1 1.00 3.4060080000 1.0000000000 S 1 1.00 1.9953272000 1.0000000000 S 1 1.00 1.1872425000 1.0000000000 S 1 1.00 0.71560340000 1.0000000000 S 1 1.00 0.43573000000 1.0000000000 S 1 1.00 0.26726470000 1.0000000000 S 1 1.00 0.16465870000 1.0000000000 S 1 1.00 0.10159420000 1.0000000000 P 2 1.00 1858.1588882 0.38307038560 720.06939540 0.92371915630 P 1 1.00 289.80216120 1.0000000000 P 1 1.00 120.89235050 1.0000000000 P 1 1.00 52.153186900 1.0000000000 P 1 1.00 23.208178600 1.0000000000 P 1 1.00 10.623103000 1.0000000000 P 1 1.00 4.9861507000 1.0000000000 P 1 1.00 2.3917971000 1.0000000000 P 1 1.00 1.1683332000 1.0000000000 P 1 1.00 0.57895010000 1.0000000000 P 1 1.00 0.28988280000 1.0000000000 P 1 1.00 0.14605970000 1.0000000000 P 1 1.00 0.73748200000E-01 1.0000000000 D 2 1.00 626.05947320 0.28630709810 266.05991910 0.95813790530 D 1 1.00 116.26815880 1.0000000000 D 1 1.00 52.144046500 1.0000000000 D 1 1.00 23.948561400 1.0000000000 D 1 1.00 11.237719000 1.0000000000 D 1 1.00 5.3743123000 1.0000000000 D 1 1.00 2.6125789000 1.0000000000 D 1 1.00 1.2874019000 1.0000000000 D 1 1.00 0.64121310000 1.0000000000 D 1 1.00 0.32183850000 1.0000000000 D 1 1.00 0.16229110000 1.0000000000 D 1 1.00 0.81964700000E-01 1.0000000000 F 2 1.00 293.62891890 0.18177877790 108.27822690 0.98333945100 F 1 1.00 45.687331000 1.0000000000 F 1 1.00 20.766968200 1.0000000000 F 1 1.00 9.4395308000 1.0000000000 F 1 1.00 4.2906957000 1.0000000000 F 1 1.00 1.8661215000 1.0000000000 F 1 1.00 0.84761480000 1.0000000000 F 1 1.00 0.38527950000 1.0000000000 F 1 1.00 0.60287900000E-01 1.0000000000 G 2 1.00 74.881344200 0.22412126140 31.932708500 0.97456126550 G 1 1.00 14.201305200 1.0000000000 G 1 1.00 6.5335420000 1.0000000000 G 1 1.00 3.0817932000 1.0000000000 G 1 1.00 1.4760161000 1.0000000000 G 1 1.00 0.71057890000 1.0000000000 H 1 1.00 9.3870333000 1.0000000000 H 1 1.00 3.1290111000 1.0000000000 H 1 1.00 1.0430037000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ge 0 S 4 1.00 16034.583407 0.14440644530 6706.0420415 0.15204538110 2905.3506754 0.53794351530 1302.8414702 0.81648377510 S 1 1.00 604.12132590 1.0000000000 S 1 1.00 289.34341170 1.0000000000 S 1 1.00 142.95932520 1.0000000000 S 1 1.00 72.762277100 1.0000000000 S 1 1.00 38.090031800 1.0000000000 S 1 1.00 20.472639600 1.0000000000 S 1 1.00 11.276379500 1.0000000000 S 1 1.00 6.3519255000 1.0000000000 S 1 1.00 3.6510716000 1.0000000000 S 1 1.00 2.1364376000 1.0000000000 S 1 1.00 1.2694976000 1.0000000000 S 1 1.00 0.76402850000 1.0000000000 S 1 1.00 0.46445360000 1.0000000000 S 1 1.00 0.28438900000 1.0000000000 S 1 1.00 0.17489480000 1.0000000000 S 1 1.00 0.10771450000 1.0000000000 P 2 1.00 2729.8036551 0.16277058470 1180.1471294 0.35951671430 P 1 1.00 522.19427510 0.91883266640 P 1 1.00 236.12998610 1.0000000000 P 1 1.00 108.93706240 1.0000000000 P 1 1.00 51.184683800 1.0000000000 P 1 1.00 24.447404000 1.0000000000 P 1 1.00 11.846756700 1.0000000000 P 1 1.00 5.8122820000 1.0000000000 P 1 1.00 2.8810197000 1.0000000000 P 1 1.00 1.4395957000 1.0000000000 P 1 1.00 0.72351650000 1.0000000000 P 1 1.00 0.36489810000 1.0000000000 P 1 1.00 0.18424720000 1.0000000000 D 2 1.00 658.86055710 0.28702693310 279.21347680 0.95792251240 D 1 1.00 121.72490050 1.0000000000 D 1 1.00 54.482822200 1.0000000000 D 1 1.00 24.982431300 1.0000000000 D 1 1.00 11.708074200 1.0000000000 D 1 1.00 5.5939567000 1.0000000000 D 1 1.00 2.7175312000 1.0000000000 D 1 1.00 1.3385340000 1.0000000000 D 1 1.00 0.66651270000 1.0000000000 D 1 1.00 0.33449810000 1.0000000000 D 1 1.00 0.16866900000 1.0000000000 D 1 1.00 0.85185300000E-01 1.0000000000 F 2 1.00 337.88149020 0.65364934000E-01 142.90659740 0.33095492310 F 1 1.00 62.892148200 0.94137997870 F 1 1.00 28.587339500 1.0000000000 F 1 1.00 13.124187300 1.0000000000 F 1 1.00 5.9655395000 1.0000000000 F 1 1.00 2.6345387000 1.0000000000 F 1 1.00 1.1331344000 1.0000000000 F 1 1.00 0.56024970000 1.0000000000 F 1 1.00 0.25465900000 1.0000000000 G 2 1.00 77.889874000 0.22982148260 33.233503700 0.97323280160 G 1 1.00 14.664659400 1.0000000000 G 1 1.00 6.6477295000 1.0000000000 G 1 1.00 3.0735002000 1.0000000000 G 1 1.00 1.4381707000 1.0000000000 G 1 1.00 0.67567950000 1.0000000000 H 1 1.00 9.3945258000 1.0000000000 H 1 1.00 3.1315082000 1.0000000000 H 1 1.00 1.0438362000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** As 0 S 4 1.00 16166.206311 0.14631580410 7549.9401970 0.53595290100E-01 3621.1930419 0.41183298420 1782.2195879 0.47289940380 S 1 1.00 899.21410950 0.76320310360 S 1 1.00 464.63275250 1.0000000000 S 1 1.00 245.59219890 1.0000000000 S 1 1.00 132.63283580 1.0000000000 S 1 1.00 73.089252400 1.0000000000 S 1 1.00 41.040933300 1.0000000000 S 1 1.00 23.447656500 1.0000000000 S 1 1.00 13.608832800 1.0000000000 S 1 1.00 8.0106486000 1.0000000000 S 1 1.00 4.7741266000 1.0000000000 S 1 1.00 2.8755746000 1.0000000000 S 1 1.00 1.7472671000 1.0000000000 S 1 1.00 1.0689953000 1.0000000000 S 1 1.00 0.65725630000 1.0000000000 S 1 1.00 0.40530720000 1.0000000000 S 1 1.00 0.25018710000 1.0000000000 P 2 1.00 2866.0997513 0.16254516450 1234.1755180 0.36166434820 P 1 1.00 544.24440800 0.91802939420 P 1 1.00 245.39382890 1.0000000000 P 1 1.00 112.94198450 1.0000000000 P 1 1.00 52.964946500 1.0000000000 P 1 1.00 25.260048200 1.0000000000 P 1 1.00 12.226959500 1.0000000000 P 1 1.00 5.9941338000 1.0000000000 P 1 1.00 2.9696591000 1.0000000000 P 1 1.00 1.4834623000 1.0000000000 P 1 1.00 0.74546760000 1.0000000000 P 1 1.00 0.37595680000 1.0000000000 P 1 1.00 0.18983100000 1.0000000000 D 2 1.00 689.49304890 0.28877268180 291.75648820 0.95739769070 D 1 1.00 127.03089860 1.0000000000 D 1 1.00 56.797475600 1.0000000000 D 1 1.00 26.021470300 1.0000000000 D 1 1.00 12.186859100 1.0000000000 D 1 1.00 5.8198022000 1.0000000000 D 1 1.00 2.8262531000 1.0000000000 D 1 1.00 1.3917709000 1.0000000000 D 1 1.00 0.69293430000 1.0000000000 D 1 1.00 0.34773960000 1.0000000000 D 1 1.00 0.17534450000 1.0000000000 D 1 1.00 0.88557200000E-01 1.0000000000 F 2 1.00 255.53724480 0.27356107270 113.01203850 0.96185463530 F 1 1.00 51.438740200 1.0000000000 F 1 1.00 24.020590200 1.0000000000 F 1 1.00 11.468873200 1.0000000000 F 1 1.00 5.5784122000 1.0000000000 F 1 1.00 2.7533956000 1.0000000000 F 1 1.00 1.3735143000 1.0000000000 F 1 1.00 0.68958100000 1.0000000000 F 1 1.00 0.34695300000 1.0000000000 G 2 1.00 99.653849300 0.19204238500 37.442909700 0.98138663250 G 1 1.00 16.233159100 1.0000000000 G 1 1.00 7.3807274000 1.0000000000 G 1 1.00 3.4534966000 1.0000000000 G 1 1.00 1.5864066000 1.0000000000 G 1 1.00 0.64556570000 1.0000000000 H 1 1.00 9.6994863000 1.0000000000 H 1 1.00 3.2331621100 1.0000000000 H 1 1.00 1.0777207000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Se 0 S 4 1.00 16815.984018 0.15026093310 7876.3343642 0.51528326100E-01 3787.8461342 0.41831261320 1868.7712507 0.47254509560 S 1 1.00 944.94788730 0.75926423190 S 1 1.00 489.21729790 1.0000000000 S 1 1.00 259.03220620 1.0000000000 S 1 1.00 140.10082300 1.0000000000 S 1 1.00 77.303788900 1.0000000000 S 1 1.00 43.454427700 1.0000000000 S 1 1.00 24.848672100 1.0000000000 S 1 1.00 14.432287600 1.0000000000 S 1 1.00 8.5000817000 1.0000000000 S 1 1.00 5.0679077000 1.0000000000 S 1 1.00 3.0534111000 1.0000000000 S 1 1.00 1.8556719000 1.0000000000 S 1 1.00 1.1354388000 1.0000000000 S 1 1.00 0.69814120000 1.0000000000 S 1 1.00 0.43052460000 1.0000000000 S 1 1.00 0.26575320000 1.0000000000 P 2 1.00 2975.3156289 0.16500430840 1282.6080248 0.36411930490 P 1 1.00 566.13493430 0.91661917390 P 1 1.00 255.46720990 1.0000000000 P 1 1.00 117.65560650 1.0000000000 P 1 1.00 55.204659200 1.0000000000 P 1 1.00 26.339069600 1.0000000000 P 1 1.00 12.753172700 1.0000000000 P 1 1.00 6.2534560000 1.0000000000 P 1 1.00 3.0985677000 1.0000000000 P 1 1.00 1.5479800000 1.0000000000 P 1 1.00 0.77791660000 1.0000000000 P 1 1.00 0.39232500000 1.0000000000 P 1 1.00 0.19809580000 1.0000000000 D 2 1.00 866.57283680 0.21373884750 311.48704580 0.97689083580 D 1 1.00 132.03531990 1.0000000000 D 1 1.00 60.209780500 1.0000000000 D 1 1.00 27.691545600 1.0000000000 D 1 1.00 12.405927900 1.0000000000 D 1 1.00 6.1052246000 1.0000000000 D 1 1.00 2.9644177000 1.0000000000 D 1 1.00 1.4596026000 1.0000000000 D 1 1.00 0.72660830000 1.0000000000 D 1 1.00 0.36459100000 1.0000000000 D 1 1.00 0.18381830000 1.0000000000 D 1 1.00 0.92825200000E-01 1.0000000000 F 2 1.00 271.85445940 0.27739752740 121.69636500 0.96075522990 F 1 1.00 55.785745300 1.0000000000 F 1 1.00 26.115694200 1.0000000000 F 1 1.00 12.449745600 1.0000000000 F 1 1.00 6.0252518000 1.0000000000 F 1 1.00 2.9509252000 1.0000000000 F 1 1.00 1.4577091000 1.0000000000 F 1 1.00 0.72383030000 1.0000000000 F 1 1.00 0.36004470000 1.0000000000 G 2 1.00 100.57878020 0.20006795080 38.140177200 0.97978202430 G 1 1.00 16.554291500 1.0000000000 G 1 1.00 7.4302135000 1.0000000000 G 1 1.00 3.3447284000 1.0000000000 G 1 1.00 1.3351146000 1.0000000000 G 1 1.00 0.61448600000 1.0000000000 H 1 1.00 9.6679431000 1.0000000000 H 1 1.00 3.2226477000 1.0000000000 H 1 1.00 1.0742159000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Br 0 S 4 1.00 18095.306651 0.14506290520 8408.8418054 0.57914268600E-01 4014.7685139 0.41229943020 1967.7342548 0.48231698540 S 1 1.00 989.10621810 0.75695587490 S 1 1.00 509.37696250 1.0000000000 S 1 1.00 268.45069660 1.0000000000 S 1 1.00 144.60619430 1.0000000000 S 1 1.00 79.512228000 1.0000000000 S 1 1.00 44.564895700 1.0000000000 S 1 1.00 25.422121000 1.0000000000 S 1 1.00 14.736715700 1.0000000000 S 1 1.00 8.6663048000 1.0000000000 S 1 1.00 5.1612221000 1.0000000000 S 1 1.00 3.1071865000 1.0000000000 S 1 1.00 1.8873939000 1.0000000000 S 1 1.00 1.1545163000 1.0000000000 S 1 1.00 0.70978000000 1.0000000000 S 1 1.00 0.43768780000 1.0000000000 S 1 1.00 0.27017490000 1.0000000000 P 2 1.00 3076.1003663 0.16516913640 1316.0389161 0.36872103550 P 1 1.00 577.11225560 0.91474802780 P 1 1.00 258.98790940 1.0000000000 P 1 1.00 118.73403350 1.0000000000 P 1 1.00 55.506313200 1.0000000000 P 1 1.00 26.407304600 1.0000000000 P 1 1.00 12.758945400 1.0000000000 P 1 1.00 6.2468981000 1.0000000000 P 1 1.00 3.0923127000 1.0000000000 P 1 1.00 1.5440040000 1.0000000000 P 1 1.00 0.77572730000 1.0000000000 P 1 1.00 0.39119680000 1.0000000000 P 1 1.00 0.19752610000 1.0000000000 D 2 1.00 826.57090330 0.26185277420 298.35450060 0.96510783060 D 1 1.00 133.24663470 1.0000000000 D 1 1.00 63.670862400 1.0000000000 D 1 1.00 29.183414800 1.0000000000 D 1 1.00 13.061101800 1.0000000000 D 1 1.00 6.4290003000 1.0000000000 D 1 1.00 3.1059673000 1.0000000000 D 1 1.00 1.5194996000 1.0000000000 D 1 1.00 0.75074290000 1.0000000000 D 1 1.00 0.37356830000 1.0000000000 D 1 1.00 0.18668630000 1.0000000000 D 1 1.00 0.93428100000E-01 1.0000000000 F 2 1.00 313.25257010 0.22693818380 120.08071100 0.97390916450 F 1 1.00 55.096696300 1.0000000000 F 1 1.00 27.041381900 1.0000000000 F 1 1.00 13.017646500 1.0000000000 F 1 1.00 6.2809991000 1.0000000000 F 1 1.00 2.8802464000 1.0000000000 F 1 1.00 1.3853710000 1.0000000000 F 1 1.00 0.73729230000 1.0000000000 F 1 1.00 0.36492270000 1.0000000000 G 2 1.00 112.13741210 0.19755964640 42.959550200 0.98029086810 G 1 1.00 18.858800200 1.0000000000 G 1 1.00 8.5794370000 1.0000000000 G 1 1.00 3.9274925000 1.0000000000 G 1 1.00 1.6240220000 1.0000000000 G 1 1.00 0.76155100000 1.0000000000 H 1 1.00 9.4347027000 1.0000000000 H 1 1.00 3.1449009000 1.0000000000 H 1 1.00 1.0483003000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Kr 0 S 4 1.00 20628.649582 0.14506290520 9586.0796582 0.57914268600E-01 4576.8361058 0.41229943020 2243.2170505 0.48231698540 S 1 1.00 1127.5810886 0.75695587490 S 1 1.00 580.68973725 1.0000000000 S 1 1.00 306.03379412 1.0000000000 S 1 1.00 164.85106150 1.0000000000 S 1 1.00 90.643939920 1.0000000000 S 1 1.00 50.803981098 1.0000000000 S 1 1.00 28.981217940 1.0000000000 S 1 1.00 16.799855898 1.0000000000 S 1 1.00 9.8795874720 1.0000000000 S 1 1.00 5.8837931940 1.0000000000 S 1 1.00 3.5421926100 1.0000000000 S 1 1.00 2.1516290460 1.0000000000 S 1 1.00 1.3161485820 1.0000000000 S 1 1.00 0.80914920000 1.0000000000 S 1 1.00 0.49896409200 1.0000000000 S 1 1.00 0.30799938600 1.0000000000 P 2 1.00 3506.7544176 0.16516913640 1500.2843644 0.36872103550 P 1 1.00 657.90797138 0.91474802780 P 1 1.00 295.24621672 1.0000000000 P 1 1.00 135.35679819 1.0000000000 P 1 1.00 63.277197048 1.0000000000 P 1 1.00 30.104327244 1.0000000000 P 1 1.00 14.545197756 1.0000000000 P 1 1.00 7.1214638340 1.0000000000 P 1 1.00 3.5252364780 1.0000000000 P 1 1.00 1.7601645600 1.0000000000 P 1 1.00 0.88432912200 1.0000000000 P 1 1.00 0.44596435200 1.0000000000 P 1 1.00 0.22517975400 1.0000000000 D 2 1.00 942.29082976 0.26185277420 340.12413068 0.96510783060 D 1 1.00 151.90116356 1.0000000000 D 1 1.00 72.584783136 1.0000000000 D 1 1.00 33.269092872 1.0000000000 D 1 1.00 14.889656052 1.0000000000 D 1 1.00 7.3290603420 1.0000000000 D 1 1.00 3.5408027220 1.0000000000 D 1 1.00 1.7322295440 1.0000000000 D 1 1.00 0.85584690600 1.0000000000 D 1 1.00 0.42586786200 1.0000000000 D 1 1.00 0.21282238200 1.0000000000 D 1 1.00 0.10650803400 1.0000000000 F 2 1.00 357.10792991 0.22693818380 136.89201054 0.97390916450 F 1 1.00 62.810233782 1.0000000000 F 1 1.00 30.827175366 1.0000000000 F 1 1.00 14.840117010 1.0000000000 F 1 1.00 7.1603389740 1.0000000000 F 1 1.00 3.2834808960 1.0000000000 F 1 1.00 1.5793229400 1.0000000000 F 1 1.00 0.84051322200 1.0000000000 F 1 1.00 0.41601187800 1.0000000000 G 2 1.00 127.83664979 0.19755964640 48.973887228 0.98029086810 G 1 1.00 21.499032228 1.0000000000 G 1 1.00 9.7805581800 1.0000000000 G 1 1.00 4.4773414500 1.0000000000 G 1 1.00 1.8513850800 1.0000000000 G 1 1.00 0.86816814000 1.0000000000 H 1 1.00 10.755561078 1.0000000000 H 1 1.00 3.5851870260 1.0000000000 H 1 1.00 1.1950623420 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rb 0 S 2 1.00 9.5346795000 0.12225820470 4.8140494000 -0.99249832810 S 1 1.00 2.5266538000 1.0000000000 S 1 1.00 1.3740211000 1.0000000000 S 1 1.00 0.77135760000 1.0000000000 S 1 1.00 0.44520580000 1.0000000000 S 1 1.00 0.26301080000 1.0000000000 S 1 1.00 0.15827560000 1.0000000000 S 1 1.00 0.96534000000E-01 1.0000000000 S 1 1.00 0.59358200000E-01 1.0000000000 S 1 1.00 0.36598600000E-01 1.0000000000 P 2 1.00 13.302411500 0.68175631000E-02 5.9531249000 -0.18169532550 P 1 1.00 2.7813521000 0.98333124100 P 1 1.00 1.3509777000 1.0000000000 P 1 1.00 0.67897790000 1.0000000000 P 1 1.00 0.35121430000 1.0000000000 P 1 1.00 0.18589740000 1.0000000000 P 1 1.00 0.10005750000 1.0000000000 P 1 1.00 0.54406400000E-01 1.0000000000 P 1 1.00 0.29684900000E-01 1.0000000000 D 2 1.00 6.5097165000 0.12139937060 3.1193471000 -0.99260374410 D 1 1.00 1.5396996000 1.0000000000 D 1 1.00 0.77916630000 1.0000000000 D 1 1.00 0.40219040000 1.0000000000 D 1 1.00 0.21061420000 1.0000000000 D 1 1.00 0.11126020000 1.0000000000 D 1 1.00 0.58947500000E-01 1.0000000000 F 1 1.00 0.79079850000 0.91315159890 F 1 1.00 0.31905040000 0.40762011410 F 1 1.00 0.70411300000E-01 1.0000000000 G 1 1.00 0.90732009000 1.0000000000 G 1 1.00 0.32440031000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sr 0 S 2 1.00 5.3293264000 0.82127224840 3.2886020000 -0.57053649660 S 1 1.00 2.0293587000 1.0000000000 S 1 1.00 1.2523157000 1.0000000000 S 1 1.00 0.77281460000 1.0000000000 S 1 1.00 0.47691650000 1.0000000000 S 1 1.00 0.29431600000 1.0000000000 S 1 1.00 0.18163050000 1.0000000000 S 1 1.00 0.11208990000 1.0000000000 S 1 1.00 0.69174400000E-01 1.0000000000 S 1 1.00 0.42689900000E-01 1.0000000000 P 2 1.00 13.723756100 0.18118277670 7.6217887000 -0.98344944020 P 1 1.00 4.2330144000 1.0000000000 P 1 1.00 2.3509875000 1.0000000000 P 1 1.00 1.3057423000 1.0000000000 P 1 1.00 0.72522030000 1.0000000000 P 1 1.00 0.40279730000 1.0000000000 P 1 1.00 0.22372070000 1.0000000000 P 1 1.00 0.12425890000 1.0000000000 P 1 1.00 0.69016000000E-01 1.0000000000 D 2 1.00 7.6111904000 0.11586698470 3.5334978000 -0.99326473910 D 1 1.00 1.7186455000 1.0000000000 D 1 1.00 0.86986100000 1.0000000000 D 1 1.00 0.45461860000 1.0000000000 D 1 1.00 0.24326420000 1.0000000000 D 1 1.00 0.13205880000 1.0000000000 D 1 1.00 0.72038200000E-01 1.0000000000 F 1 1.00 1.2064167000 0.78345164520 F 1 1.00 0.53935650000 0.62145274930 F 1 1.00 0.24453740000 1.0000000000 G 1 1.00 1.1921137500 1.0000000000 G 1 1.00 0.39737120000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Y 0 S 3 1.00 29.069272700 0.61894993000E-02 17.937801400 -0.50561890100E-01 11.069091500 0.27832141500 S 1 1.00 6.8306451000 -0.95802407210 S 1 1.00 4.2151955000 -0.46176320100E-01 S 1 1.00 2.6012328000 1.0000000000 S 1 1.00 1.6052605000 1.0000000000 S 1 1.00 0.99063990000 1.0000000000 S 1 1.00 0.61134940000 1.0000000000 S 1 1.00 0.37728160000 1.0000000000 S 1 1.00 0.23283260000 1.0000000000 S 1 1.00 0.14368880000 1.0000000000 S 1 1.00 0.88675200000E-01 1.0000000000 P 3 1.00 49.663355000 0.62102523000E-02 27.581345300 -0.31888912400E-01 15.318030700 0.11732808690 P 1 1.00 8.5074160000 -0.43304119700 P 1 1.00 4.7249672000 0.65511351960 P 1 1.00 2.6242516000 0.60702573930 P 1 1.00 1.4575277000 1.0000000000 P 1 1.00 0.80952830000 1.0000000000 P 1 1.00 0.44962470000 1.0000000000 P 1 1.00 0.24972990000 1.0000000000 P 1 1.00 0.13870500000 1.0000000000 P 1 1.00 0.77039600000E-01 1.0000000000 D 2 1.00 16.661479800 0.52904818700E-01 9.2533179000 -0.28805596840 D 1 1.00 5.1391386000 0.89781054470 D 1 1.00 2.8542428000 0.32887849580 D 1 1.00 1.5852510000 1.0000000000 D 1 1.00 0.88046180000 1.0000000000 D 1 1.00 0.48902060000 1.0000000000 D 1 1.00 0.27161070000 1.0000000000 D 1 1.00 0.15085800000 1.0000000000 D 1 1.00 0.83789600000E-01 1.0000000000 F 2 1.00 15.688602100 0.35030446000E-02 8.3260472000 -0.18549980600E-01 F 1 1.00 4.4187848000 0.14164133040 F 1 1.00 2.3448821000 -0.31799844550 F 1 1.00 1.1839648000 -0.85990002170 F 1 1.00 0.56879370000 -0.37286767320 F 1 1.00 0.30184780000 1.0000000000 F 1 1.00 0.15241110000 1.0000000000 F 1 1.00 0.80882200000E-01 1.0000000000 G 1 1.00 2.5096221000 0.11643007970 G 1 1.00 1.2671094000 0.48964455510 G 1 1.00 0.63977930000 0.66726907690 G 1 1.00 0.32303800000 0.54903936580 G 1 1.00 0.17143060000 1.0000000000 G 1 1.00 0.90986800000E-01 1.0000000000 H 1 1.00 1.4404342592 1.0000000000 H 1 1.00 0.42320717860 1.0000000000 H 1 1.00 0.12434050000 1.0000000000 I 1 1.00 0.70251630000 1.0000000000 I 1 1.00 0.20640299430 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Zr 0 S 3 1.00 10.140566400 0.88736807200E-01 6.2574482000 -0.63913005350 3.8613576000 0.76396240340 S 1 1.00 2.3828120000 1.0000000000 S 1 1.00 1.4704348000 1.0000000000 S 1 1.00 0.90741780000 1.0000000000 S 1 1.00 0.55998130000 1.0000000000 S 1 1.00 0.34557620000 1.0000000000 S 1 1.00 0.21326400000 1.0000000000 S 1 1.00 0.13161150000 1.0000000000 S 1 1.00 0.81221600000E-01 1.0000000000 S 1 1.00 0.50124600000E-01 1.0000000000 S 1 1.00 0.30933600000E-01 1.0000000000 P 3 1.00 51.030833600 0.13355930300E-01 28.340796600 -0.69479547800E-01 15.739812100 0.25759042160 P 1 1.00 8.7416674000 -0.96366041020 P 1 1.00 4.8550690000 1.0000000000 P 1 1.00 2.6965102000 1.0000000000 P 1 1.00 1.4976607000 1.0000000000 P 1 1.00 0.83181860000 1.0000000000 P 1 1.00 0.46200510000 1.0000000000 P 1 1.00 0.25660620000 1.0000000000 P 1 1.00 0.14252420000 1.0000000000 P 1 1.00 0.79160900000E-01 1.0000000000 D 2 1.00 17.117652700 0.37203766000E-01 9.5066635000 -0.26480042960 D 1 1.00 5.2798425000 0.94778983960 D 1 1.00 2.9323888000 -0.17375566790 D 1 1.00 1.6286534000 1.0000000000 D 1 1.00 0.90456790000 1.0000000000 D 1 1.00 0.50240950000 1.0000000000 D 1 1.00 0.27904710000 1.0000000000 D 1 1.00 0.15498830000 1.0000000000 D 1 1.00 0.86083700000E-01 1.0000000000 F 2 1.00 13.579958400 0.16395346900E-01 7.3343668000 -0.58300197000E-01 F 1 1.00 4.0210026000 -0.91815076300E-01 F 1 1.00 2.0302320000 0.70055330850 F 1 1.00 1.0775168000 0.70507257310 F 1 1.00 0.57188340000 1.0000000000 F 1 1.00 0.30348750000 1.0000000000 F 1 1.00 0.15323900000 1.0000000000 F 1 1.00 0.81321500000E-01 1.0000000000 G 1 1.00 4.0701890000 1.0000000000 G 1 1.00 1.9340867000 1.0000000000 G 1 1.00 0.92330320000 1.0000000000 G 1 1.00 0.45661780000 1.0000000000 G 1 1.00 0.23987950000 1.0000000000 G 1 1.00 0.10534020000 1.0000000000 H 1 1.00 2.2964877252 1.0000000000 H 1 1.00 1.1057649858 1.0000000000 H 1 1.00 0.53242880000 1.0000000000 I 1 1.00 0.91659021420 1.0000000000 I 1 1.00 0.44134066900 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nb 0 S 3 1.00 10.445925700 0.69295718700E-01 6.4458765000 -0.54193406960 3.9776333000 0.83755929200 S 1 1.00 2.4545647000 1.0000000000 S 1 1.00 1.5147135000 1.0000000000 S 1 1.00 0.93474250000 1.0000000000 S 1 1.00 0.57684390000 1.0000000000 S 1 1.00 0.35598250000 1.0000000000 S 1 1.00 0.21968590000 1.0000000000 S 1 1.00 0.13557460000 1.0000000000 S 1 1.00 0.83667400000E-01 1.0000000000 S 1 1.00 0.51634000000E-01 1.0000000000 S 1 1.00 0.31865100000E-01 1.0000000000 P 3 1.00 51.649358200 0.63876253000E-02 28.684304200 -0.34242154100E-01 15.930588100 0.18348195420 P 1 1.00 8.8476217000 -0.98240574390 P 1 1.00 4.9139154000 1.0000000000 P 1 1.00 2.7291936000 1.0000000000 P 1 1.00 1.5158132000 1.0000000000 P 1 1.00 0.84190070000 1.0000000000 P 1 1.00 0.46760490000 1.0000000000 P 1 1.00 0.25971640000 1.0000000000 P 1 1.00 0.14425170000 1.0000000000 P 1 1.00 0.80120400000E-01 1.0000000000 D 2 1.00 17.419079000 0.28374136500E-01 9.6740673000 -0.23232477930 D 1 1.00 5.3728157000 0.85305759750 D 1 1.00 2.9840255000 -0.46638271910 D 1 1.00 1.6573325000 1.0000000000 D 1 1.00 0.92049650000 1.0000000000 D 1 1.00 0.51125650000 1.0000000000 D 1 1.00 0.28396080000 1.0000000000 D 1 1.00 0.15771750000 1.0000000000 D 1 1.00 0.87599500000E-01 1.0000000000 F 2 1.00 15.115294700 0.22459531200E-01 8.0217891000 -0.80554868500E-01 F 1 1.00 4.2573095000 -0.55579057100E-01 F 1 1.00 2.1495450000 0.76154379460 F 1 1.00 1.1408405000 0.64028782580 F 1 1.00 0.60549190000 1.0000000000 F 1 1.00 0.32132290000 1.0000000000 F 1 1.00 0.16224460000 1.0000000000 F 1 1.00 0.86100600000E-01 1.0000000000 G 1 1.00 4.7948284000 1.0000000000 G 1 1.00 2.2705538000 1.0000000000 G 1 1.00 1.0823993000 1.0000000000 G 1 1.00 0.51847090000 1.0000000000 G 1 1.00 0.24906620000 1.0000000000 G 1 1.00 0.11976330000 1.0000000000 H 1 1.00 2.6601892559 1.0000000000 H 1 1.00 1.1823321177 1.0000000000 H 1 1.00 0.52549240000 1.0000000000 I 1 1.00 1.8753468691 1.0000000000 I 1 1.00 0.63608850000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Mo 0 S 3 1.00 19.244093500 0.89017767100E-01 11.874969600 -0.51332129000E-01 7.3278280000 -0.99470641380 S 1 1.00 4.5219423000 1.0000000000 S 1 1.00 2.7904935000 1.0000000000 S 1 1.00 1.7220372000 1.0000000000 S 1 1.00 1.0626954000 1.0000000000 S 1 1.00 0.65581170000 1.0000000000 S 1 1.00 0.40471820000 1.0000000000 S 1 1.00 0.24976350000 1.0000000000 S 1 1.00 0.15413700000 1.0000000000 S 1 1.00 0.95123100000E-01 1.0000000000 S 1 1.00 0.58703700000E-01 1.0000000000 P 3 1.00 55.309586900 0.62934612000E-02 30.717071300 -0.33988999900E-01 17.059539100 0.18358407980 P 1 1.00 9.4746250000 -0.98239606360 P 1 1.00 5.2621492000 1.0000000000 P 1 1.00 2.9226030000 1.0000000000 P 1 1.00 1.6232342000 1.0000000000 P 1 1.00 0.90156360000 1.0000000000 P 1 1.00 0.50074260000 1.0000000000 P 1 1.00 0.27812170000 1.0000000000 P 1 1.00 0.15447440000 1.0000000000 P 1 1.00 0.85798300000E-01 1.0000000000 D 2 1.00 9.6300117000 0.18087530870 5.3482381000 -0.98350603590 D 1 1.00 2.9703223000 1.0000000000 D 1 1.00 1.6496969000 1.0000000000 D 1 1.00 0.91624430000 1.0000000000 D 1 1.00 0.50888980000 1.0000000000 D 1 1.00 0.28264440000 1.0000000000 D 1 1.00 0.15698570000 1.0000000000 D 1 1.00 0.87193000000E-01 1.0000000000 D 1 1.00 0.48428800000E-01 1.0000000000 F 2 1.00 18.833031100 0.16803697200E-01 9.5085489000 -0.55424698000E-01 F 1 1.00 4.8008444000 -0.13570254310 F 1 1.00 2.4239795000 0.80561762550 F 1 1.00 1.2239023000 0.57376894300 F 1 1.00 0.64957630000 1.0000000000 F 1 1.00 0.34471760000 1.0000000000 F 1 1.00 0.17405720000 1.0000000000 F 1 1.00 0.92369400000E-01 1.0000000000 G 1 1.00 5.4241407000 0.36404733700E-01 G 1 1.00 2.5727409000 -0.66555942500 G 1 1.00 1.2203011000 -0.74545646900 G 1 1.00 0.57881810000 1.0000000000 G 1 1.00 0.27454890000 1.0000000000 G 1 1.00 0.13022610000 1.0000000000 H 1 1.00 3.1098489738 1.0000000000 H 1 1.00 1.4334019474 1.0000000000 H 1 1.00 0.66068840000 1.0000000000 I 1 1.00 2.1682827876 1.0000000000 I 1 1.00 0.77200630000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tc 0 S 3 1.00 20.080465100 0.78824279000E-02 12.391070100 0.12320487560 7.6463043000 -0.99234995140 S 1 1.00 4.7184714000 1.0000000000 S 1 1.00 2.9117717000 1.0000000000 S 1 1.00 1.7968790000 1.0000000000 S 1 1.00 1.1088814000 1.0000000000 S 1 1.00 0.68431400000 1.0000000000 S 1 1.00 0.42230780000 1.0000000000 S 1 1.00 0.26061850000 1.0000000000 S 1 1.00 0.16083600000 1.0000000000 S 1 1.00 0.10024990000 1.0000000000 S 1 1.00 0.50553700000E-01 1.0000000000 P 3 1.00 55.162513600 0.78295291000E-02 30.635391700 -0.28438549600E-01 17.014176200 0.13131831580 P 1 1.00 9.4494311000 -0.99090133080 P 1 1.00 5.2481566000 1.0000000000 P 1 1.00 2.9148315000 1.0000000000 P 1 1.00 1.6189179000 1.0000000000 P 1 1.00 0.89916630000 1.0000000000 P 1 1.00 0.49941110000 1.0000000000 P 1 1.00 0.27738210000 1.0000000000 P 1 1.00 0.15406360000 1.0000000000 P 1 1.00 0.85570100000E-01 1.0000000000 D 2 1.00 10.031509200 0.14019487730 5.5712185000 -0.99012392980 D 1 1.00 3.0941619000 1.0000000000 D 1 1.00 1.7184766000 1.0000000000 D 1 1.00 0.95444460000 1.0000000000 D 1 1.00 0.53010660000 1.0000000000 D 1 1.00 0.29442850000 1.0000000000 D 1 1.00 0.16353080000 1.0000000000 D 1 1.00 0.90828200000E-01 1.0000000000 D 1 1.00 0.50447900000E-01 1.0000000000 F 2 1.00 20.799549200 0.10801159550 10.501418000 -0.32664782210 F 1 1.00 5.3021417000 -0.93895404340 F 1 1.00 2.6770880000 1.0000000000 F 1 1.00 1.3517004000 1.0000000000 F 1 1.00 0.68250100000 1.0000000000 F 1 1.00 0.36219010000 1.0000000000 F 1 1.00 0.18287960000 1.0000000000 F 1 1.00 0.97051300000E-01 1.0000000000 G 1 1.00 5.8928531000 0.32874487600E-01 G 1 1.00 2.6977834000 -0.72173446250 G 1 1.00 1.2350907000 -0.69138891640 G 1 1.00 0.56545490000 1.0000000000 G 1 1.00 0.25888180000 1.0000000000 G 1 1.00 0.11852400000 1.0000000000 H 1 1.00 3.6896895342 1.0000000000 H 1 1.00 1.6637772958 1.0000000000 H 1 1.00 0.75024060000 1.0000000000 I 1 1.00 2.7751992433 1.0000000000 I 1 1.00 0.95962450000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ru 0 S 3 1.00 21.190796400 0.18569573100E-01 13.076223200 0.84919807400E-01 8.0690998000 -0.99621473450 S 1 1.00 4.9793750000 1.0000000000 S 1 1.00 3.0727755000 1.0000000000 S 1 1.00 1.8962358000 1.0000000000 S 1 1.00 1.1701960000 1.0000000000 S 1 1.00 0.72215260000 1.0000000000 S 1 1.00 0.44565890000 1.0000000000 S 1 1.00 0.27502920000 1.0000000000 S 1 1.00 0.16972930000 1.0000000000 S 1 1.00 0.10474560000 1.0000000000 S 1 1.00 0.64642100000E-01 1.0000000000 P 3 1.00 59.777294300 0.27582794000E-02 33.198284700 -0.11283131500E-01 18.437546700 -0.83664170300E-01 P 1 1.00 10.239950700 0.99642630910 P 1 1.00 5.6872065000 1.0000000000 P 1 1.00 3.1586802000 1.0000000000 P 1 1.00 1.7543532000 1.0000000000 P 1 1.00 0.97438860000 1.0000000000 P 1 1.00 0.54119080000 1.0000000000 P 1 1.00 0.30058740000 1.0000000000 P 1 1.00 0.16695230000 1.0000000000 P 1 1.00 0.92728700000E-01 1.0000000000 D 2 1.00 11.099656500 0.13394767170 6.0268465000 -0.99098840620 D 1 1.00 3.2897082000 1.0000000000 D 1 1.00 1.8039154000 1.0000000000 D 1 1.00 0.99304130000 1.0000000000 D 1 1.00 0.54841330000 1.0000000000 D 1 1.00 0.30362150000 1.0000000000 D 1 1.00 0.16839640000 1.0000000000 D 1 1.00 0.93497400000E-01 1.0000000000 D 1 1.00 0.51930400000E-01 1.0000000000 F 2 1.00 22.601536660 0.10801159550 12.110284600 -0.32664782210 F 1 1.00 6.4888647000 1.0000000000 F 1 1.00 3.0480059000 1.0000000000 F 1 1.00 1.4899979000 1.0000000000 F 1 1.00 0.66044410000 1.0000000000 F 1 1.00 0.36245940000 1.0000000000 F 1 1.00 0.18209620000 1.0000000000 F 1 1.00 0.97478800000E-01 1.0000000000 G 1 1.00 6.6553623000 0.44354986000E-01 G 1 1.00 3.0752028000 -0.71878611420 G 1 1.00 1.4209739000 -0.69381493010 G 1 1.00 0.65660740000 1.0000000000 G 1 1.00 0.30341000000 1.0000000000 G 1 1.00 0.14020240000 1.0000000000 H 1 1.00 4.3021889116 1.0000000000 H 1 1.00 1.8689379626 1.0000000000 H 1 1.00 0.81189580000 1.0000000000 I 1 1.00 2.9845462582 1.0000000000 I 1 1.00 0.98194130000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Rh 0 S 3 1.00 22.115812100 0.36594078100E-01 13.647023500 0.42157505100E-01 8.4213303000 -0.99844059320 S 1 1.00 5.1967335000 1.0000000000 S 1 1.00 3.2069076000 1.0000000000 S 1 1.00 1.9790098000 1.0000000000 S 1 1.00 1.2212772000 1.0000000000 S 1 1.00 0.75367580000 1.0000000000 S 1 1.00 0.46511270000 1.0000000000 S 1 1.00 0.28703470000 1.0000000000 S 1 1.00 0.17713830000 1.0000000000 S 1 1.00 0.10931800000 1.0000000000 S 1 1.00 0.67463800000E-01 1.0000000000 P 3 1.00 61.825854200 0.22638352100E-01 34.335985400 -0.96606487100E-01 19.069398900 0.77235423200E-01 P 1 1.00 10.590872500 0.99206319410 P 1 1.00 5.8821063000 1.0000000000 P 1 1.00 3.2669278000 1.0000000000 P 1 1.00 1.8144746000 1.0000000000 P 1 1.00 1.0077808000 1.0000000000 P 1 1.00 0.55973730000 1.0000000000 P 1 1.00 0.31088840000 1.0000000000 P 1 1.00 0.17267370000 1.0000000000 P 1 1.00 0.95906500000E-01 1.0000000000 D 2 1.00 12.442076800 0.13141365970 6.5758313000 -0.99132761990 D 1 1.00 3.5153400000 1.0000000000 D 1 1.00 1.8981390000 1.0000000000 D 1 1.00 1.0337097000 1.0000000000 D 1 1.00 0.56692860000 1.0000000000 D 1 1.00 0.31264570000 1.0000000000 D 1 1.00 0.17309910000 1.0000000000 D 1 1.00 0.96066400000E-01 1.0000000000 D 1 1.00 0.53357300000E-01 1.0000000000 F 2 1.00 14.445846400 0.52150940000E-03 7.0648583000 0.99999986400 F 1 1.00 3.3361511000 1.0000000000 F 1 1.00 1.6177066000 1.0000000000 F 1 1.00 0.68513030000 1.0000000000 F 1 1.00 0.37819810000 1.0000000000 F 1 1.00 0.18947840000 1.0000000000 F 1 1.00 0.10136770000 1.0000000000 F 1 1.00 0.55496100000E-01 1.0000000000 G 1 1.00 17.887411300 1.0000000000 G 1 1.00 3.3589032000 1.0000000000 G 1 1.00 1.5443903000 1.0000000000 G 1 1.00 0.71010730000 1.0000000000 G 1 1.00 0.32650910000 1.0000000000 G 1 1.00 0.11613800000 1.0000000000 H 1 1.00 4.8812211669 1.0000000000 H 1 1.00 2.0408373667 1.0000000000 H 1 1.00 0.85327360000 1.0000000000 I 1 1.00 3.5555108989 1.0000000000 I 1 1.00 1.1115830000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pd 0 S 3 1.00 37.955322200 0.34618844200E-01 23.421123800 -0.18525037730 14.452750100 0.19855029700 S 1 1.00 8.9186730000 0.96180123360 S 1 1.00 5.5037188000 1.0000000000 S 1 1.00 3.3963915000 1.0000000000 S 1 1.00 2.0959650000 1.0000000000 S 1 1.00 1.2934640000 1.0000000000 S 1 1.00 0.79822990000 1.0000000000 S 1 1.00 0.49261110000 1.0000000000 S 1 1.00 0.30400610000 1.0000000000 S 1 1.00 0.18761230000 1.0000000000 S 1 1.00 0.11578200000 1.0000000000 P 3 1.00 61.868317100 0.54165888500E-01 34.359567900 -0.26605836620 19.082496100 0.60682315240 P 1 1.00 10.598146500 0.74702387110 P 1 1.00 5.8861462000 1.0000000000 P 1 1.00 3.2691716000 1.0000000000 P 1 1.00 1.8157208000 1.0000000000 P 1 1.00 1.0084730000 1.0000000000 P 1 1.00 0.56012180000 1.0000000000 P 1 1.00 0.31110200000 1.0000000000 P 1 1.00 0.17279230000 1.0000000000 P 1 1.00 0.95972400000E-01 1.0000000000 D 2 1.00 20.533775400 0.78198698100E-01 11.403882200 -0.63265823900E-01 D 1 1.00 6.3335261000 -0.99492833870 D 1 1.00 3.5175975000 1.0000000000 D 1 1.00 1.9536793000 1.0000000000 D 1 1.00 1.0850900000 1.0000000000 D 1 1.00 0.60267400000 1.0000000000 D 1 1.00 0.33473570000 1.0000000000 D 1 1.00 0.18591890000 1.0000000000 D 1 1.00 0.10326320000 1.0000000000 F 2 1.00 22.745316700 0.21070402570 11.483810300 -0.96522099700 F 1 1.00 6.0939129000 0.15476511410 F 1 1.00 3.0768587000 1.0000000000 F 1 1.00 1.4781500000 1.0000000000 F 1 1.00 0.74634790000 1.0000000000 F 1 1.00 0.39607240000 1.0000000000 F 1 1.00 0.19998770000 1.0000000000 F 1 1.00 0.10613030000 1.0000000000 G 1 1.00 8.4529232000 0.49739639400E-01 G 1 1.00 4.3105639000 -0.61070402210 G 1 1.00 2.1764574000 -0.79029523950 G 1 1.00 1.0989391000 1.0000000000 G 1 1.00 0.55488310000 1.0000000000 G 1 1.00 0.28297770000 1.0000000000 H 1 1.00 5.3216627761 1.0000000000 H 1 1.00 2.1592147134 1.0000000000 H 1 1.00 0.87608110000 1.0000000000 I 1 1.00 3.8016977035 1.0000000000 I 1 1.00 1.1419372000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ag 0 S 3 1.00 20.932285600 0.26891310210 12.916703700 -0.92127685690 7.9706633000 0.28095319250 S 1 1.00 4.9186306000 1.0000000000 S 1 1.00 3.0352901000 1.0000000000 S 1 1.00 1.8731032000 1.0000000000 S 1 1.00 1.1559206000 1.0000000000 S 1 1.00 0.71334290000 1.0000000000 S 1 1.00 0.44022220000 1.0000000000 S 1 1.00 0.27167410000 1.0000000000 S 1 1.00 0.16765870000 1.0000000000 S 1 1.00 0.10346780000 1.0000000000 S 1 1.00 0.63853500000E-01 1.0000000000 P 3 1.00 59.345781100 0.54404972500E-01 32.958636800 -0.28081829870 18.304451900 0.95821771120 P 1 1.00 10.166031800 1.0000000000 P 1 1.00 5.6461523000 1.0000000000 P 1 1.00 3.1358787000 1.0000000000 P 1 1.00 1.7416890000 1.0000000000 P 1 1.00 0.96735480000 1.0000000000 P 1 1.00 0.53728410000 1.0000000000 P 1 1.00 0.29841750000 1.0000000000 P 1 1.00 0.16574710000 1.0000000000 P 1 1.00 0.92059300000E-01 1.0000000000 D 2 1.00 15.370354700 0.12284699680 7.5063300000 -0.99242562210 D 1 1.00 3.7725723000 1.0000000000 D 1 1.00 1.9451305000 1.0000000000 D 1 1.00 1.0253688000 1.0000000000 D 1 1.00 0.55061020000 1.0000000000 D 1 1.00 0.30002700000 1.0000000000 D 1 1.00 0.16522330000 1.0000000000 D 1 1.00 0.91572000000E-01 1.0000000000 D 1 1.00 0.50861000000E-01 1.0000000000 F 2 1.00 20.384174900 0.41391028200E-01 10.818019400 -0.21778276870 F 1 1.00 5.7406093000 0.23116862200 F 1 1.00 2.8984733000 0.94732175980 F 1 1.00 1.3247064000 1.0000000000 F 1 1.00 0.70307730000 1.0000000000 F 1 1.00 0.37310960000 1.0000000000 F 1 1.00 0.18839310000 1.0000000000 F 1 1.00 0.99977200000E-01 1.0000000000 G 1 1.00 9.2469927000 0.38723840900E-01 G 1 1.00 4.6688112000 -0.62290899640 G 1 1.00 2.3573410000 -0.78133529700 G 1 1.00 1.1902710000 1.0000000000 G 1 1.00 0.60099890000 1.0000000000 G 1 1.00 0.30346110000 1.0000000000 H 1 1.00 5.1689245728 1.0000000000 H 1 1.00 2.0892713979 1.0000000000 H 1 1.00 0.84448030000 1.0000000000 I 1 1.00 3.2573762650 1.0000000000 I 1 1.00 0.97348100000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cd 0 S 3 1.00 31.968165400 0.17554517100E-01 19.726623700 -0.19042677090 12.172941200 0.98154443800 S 1 1.00 7.5118217000 1.0000000000 S 1 1.00 4.6355499000 1.0000000000 S 1 1.00 2.8606371000 1.0000000000 S 1 1.00 1.7653428000 1.0000000000 S 1 1.00 1.0894301000 1.0000000000 S 1 1.00 0.67231530000 1.0000000000 S 1 1.00 0.41490550000 1.0000000000 S 1 1.00 0.25605150000 1.0000000000 S 1 1.00 0.15801790000 1.0000000000 S 1 1.00 0.97518300000E-01 1.0000000000 P 3 1.00 53.225259200 0.48748157200E-01 29.559506300 -0.26258805800 16.416654700 0.96367584230 P 1 1.00 9.1175761000 1.0000000000 P 1 1.00 5.0638464000 1.0000000000 P 1 1.00 2.8124654000 1.0000000000 P 1 1.00 1.5620630000 1.0000000000 P 1 1.00 0.86758840000 1.0000000000 P 1 1.00 0.48187230000 1.0000000000 P 1 1.00 0.26764070000 1.0000000000 P 1 1.00 0.14865300000 1.0000000000 P 1 1.00 0.82565000000E-01 1.0000000000 D 2 1.00 17.746880800 0.12284699680 9.8561192000 -0.99242562210 D 1 1.00 5.4739243000 1.0000000000 D 1 1.00 3.0401805000 1.0000000000 D 1 1.00 1.6885211000 1.0000000000 D 1 1.00 0.93781890000 1.0000000000 D 1 1.00 0.52087760000 1.0000000000 D 1 1.00 0.28930460000 1.0000000000 D 1 1.00 0.16068550000 1.0000000000 D 1 1.00 0.89248000000E-01 1.0000000000 F 2 1.00 17.940404400 0.11371763740 9.6174651000 -0.99351310960 F 1 1.00 5.0534869000 1.0000000000 F 1 1.00 2.5517851000 1.0000000000 F 1 1.00 1.1663405000 1.0000000000 F 1 1.00 0.62529160000 1.0000000000 F 1 1.00 0.32857620000 1.0000000000 F 1 1.00 0.16592290000 1.0000000000 F 1 1.00 0.87189200000E-01 1.0000000000 G 1 1.00 9.9761619000 0.36358315500E-01 G 1 1.00 5.0370019000 -0.63175254670 G 1 1.00 2.5432543000 -0.73380451170 G 1 1.00 1.2841446000 -0.24717955250 G 1 1.00 0.64839840000 1.0000000000 G 1 1.00 0.32739440000 1.0000000000 H 1 1.00 4.8827462892 1.0000000000 H 1 1.00 1.9223154192 1.0000000000 H 1 1.00 0.75680700000 1.0000000000 I 1 1.00 2.9029079055 1.0000000000 I 1 1.00 0.83762040000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** In 0 S 3 1.00 30.181222000 0.69329592000E-02 18.623952900 0.12380769240 11.492503100 -0.99228201100 S 1 1.00 7.0919290000 1.0000000000 S 1 1.00 4.3764339000 1.0000000000 S 1 1.00 2.7007344000 1.0000000000 S 1 1.00 1.6666644000 1.0000000000 S 1 1.00 1.0285336000 1.0000000000 S 1 1.00 0.63473450000 1.0000000000 S 1 1.00 0.39171330000 1.0000000000 S 1 1.00 0.24173880000 1.0000000000 S 1 1.00 0.14918510000 1.0000000000 S 1 1.00 0.92067200000E-01 1.0000000000 P 3 1.00 50.786138200 0.24418991200E-01 28.204901100 -0.18462039470 15.664338900 0.98250650010 P 1 1.00 8.6997506000 1.0000000000 P 1 1.00 4.8317887000 1.0000000000 P 1 1.00 2.6835803000 1.0000000000 P 1 1.00 1.4904793000 1.0000000000 P 1 1.00 0.82783000000 1.0000000000 P 1 1.00 0.45978980000 1.0000000000 P 1 1.00 0.25537570000 1.0000000000 P 1 1.00 0.14184080000 1.0000000000 P 1 1.00 0.78781300000E-01 1.0000000000 D 2 1.00 30.733784600 0.91984077200E-01 17.068585800 -0.99576047800 D 1 1.00 9.4795460000 1.0000000000 D 1 1.00 5.2648383000 1.0000000000 D 1 1.00 2.9240786000 1.0000000000 D 1 1.00 1.6240468000 1.0000000000 D 1 1.00 0.90201250000 1.0000000000 D 1 1.00 0.50099120000 1.0000000000 D 1 1.00 0.27825960000 1.0000000000 D 1 1.00 0.15455090000 1.0000000000 D 1 1.00 0.85840800000E-01 1.0000000000 F 2 1.00 39.295192900 0.37131114800E-01 17.861450900 -0.11762873630 F 1 1.00 3.8220893000 0.99236322020 F 1 1.00 1.7832282000 1.0000000000 F 1 1.00 0.66555390000 1.0000000000 F 1 1.00 0.34657980000 1.0000000000 F 1 1.00 0.15753630000 1.0000000000 F 1 1.00 0.82035300000E-01 1.0000000000 G 2 1.00 13.208971600 0.35837930000E-03 5.5040883000 0.68719610380 G 1 1.00 2.7790828000 1.0000000000 G 1 1.00 1.3893240000 1.0000000000 G 1 1.00 0.70852110000 1.0000000000 G 1 1.00 0.35775200000 1.0000000000 H 1 1.00 4.6768938958 1.0000000000 H 1 1.00 1.8270475140 1.0000000000 H 1 1.00 0.71374350000 0.76147015990 ! Weigend,Gulde,Pollak 2012 **** Sn 0 S 3 1.00 31.722785300 0.24729442900E-01 19.575206800 0.58573819200E-01 12.079504600 -0.99797673440 S 1 1.00 7.4541627000 1.0000000000 S 1 1.00 4.5999686000 1.0000000000 S 1 1.00 2.8386796000 1.0000000000 S 1 1.00 1.7517925000 1.0000000000 S 1 1.00 1.0810679000 1.0000000000 S 1 1.00 0.66715480000 1.0000000000 S 1 1.00 0.41172080000 1.0000000000 S 1 1.00 0.25408610000 1.0000000000 S 1 1.00 0.15680500000 1.0000000000 S 1 1.00 0.96769700000E-01 1.0000000000 P 3 1.00 52.985891900 0.19669697100E-01 29.426569800 -0.15863412330 16.342824900 0.98714148830 P 1 1.00 9.0765721000 1.0000000000 P 1 1.00 5.0410731000 1.0000000000 P 1 1.00 2.7998171000 1.0000000000 P 1 1.00 1.5550380000 1.0000000000 P 1 1.00 0.86368670000 1.0000000000 P 1 1.00 0.47970520000 1.0000000000 P 1 1.00 0.26643710000 1.0000000000 P 1 1.00 0.14798450000 1.0000000000 P 1 1.00 0.82193700000E-01 1.0000000000 D 2 1.00 32.020621500 0.55416097600E-01 17.783254900 -0.99846334740 D 1 1.00 9.8764587000 1.0000000000 D 1 1.00 5.4852794000 1.0000000000 D 1 1.00 3.0465111000 1.0000000000 D 1 1.00 1.6920464000 1.0000000000 D 1 1.00 0.93978020000 1.0000000000 D 1 1.00 0.52196790000 1.0000000000 D 1 1.00 0.28991040000 1.0000000000 D 1 1.00 0.16102200000 1.0000000000 D 1 1.00 0.89435000000E-01 1.0000000000 F 2 1.00 15.649368000 0.10305583480 8.5543315000 -0.83183255100E-01 F 1 1.00 3.8883324000 -0.99119122320 F 1 1.00 1.7381424000 1.0000000000 F 1 1.00 0.70483190000 1.0000000000 F 1 1.00 0.36517020000 1.0000000000 F 1 1.00 0.16598640000 1.0000000000 F 1 1.00 0.90732300000E-01 1.0000000000 G 2 1.00 11.764078300 0.35837930000E-03 5.9396890000 0.68719610380 G 1 1.00 2.9990230000 0.72647187590 G 1 1.00 1.5142697000 1.0000000000 G 1 1.00 0.76459430000 1.0000000000 G 1 1.00 0.38606500000 1.0000000000 H 1 1.00 4.3655731660 1.0000000000 H 1 1.00 1.7269119108 1.0000000000 H 1 1.00 0.68312330000 0.66981223480 ! Weigend,Gulde,Pollak 2012 **** Sb 0 S 3 1.00 33.292502100 0.11931560700E-01 20.543833300 0.12087807470 12.677226400 -0.99259565230 S 1 1.00 7.8230119000 1.0000000000 S 1 1.00 4.8275856000 1.0000000000 S 1 1.00 2.9791440000 1.0000000000 S 1 1.00 1.8384752000 1.0000000000 S 1 1.00 1.1345617000 1.0000000000 S 1 1.00 0.70016720000 1.0000000000 S 1 1.00 0.43209370000 1.0000000000 S 1 1.00 0.26665880000 1.0000000000 S 1 1.00 0.16456410000 1.0000000000 S 1 1.00 0.10155810000 1.0000000000 P 3 1.00 55.046120000 0.22065682400E-01 30.570750700 -0.17953659440 16.978276100 0.98350379610 P 1 1.00 9.4294927000 1.0000000000 P 1 1.00 5.2370830000 1.0000000000 P 1 1.00 2.9086812000 1.0000000000 P 1 1.00 1.6155019000 1.0000000000 P 1 1.00 0.89726900000 1.0000000000 P 1 1.00 0.49835730000 1.0000000000 P 1 1.00 0.27679690000 1.0000000000 P 1 1.00 0.15373850000 1.0000000000 P 1 1.00 0.85389600000E-01 1.0000000000 D 2 1.00 33.253287800 0.55416097600E-01 18.467839300 -0.99846334740 D 1 1.00 10.256663000 1.0000000000 D 1 1.00 5.6964408000 1.0000000000 D 1 1.00 3.1637896000 1.0000000000 D 1 1.00 1.7571834000 1.0000000000 D 1 1.00 0.97595800000 1.0000000000 D 1 1.00 0.54206160000 1.0000000000 D 1 1.00 0.30107080000 1.0000000000 D 1 1.00 0.16722070000 1.0000000000 D 1 1.00 0.92877900000E-01 1.0000000000 F 2 1.00 22.188422600 0.52150940000E-03 10.951232000 0.99999986400 F 1 1.00 5.4050467000 1.0000000000 F 1 1.00 2.7237062000 1.0000000000 F 1 1.00 1.3464517000 1.0000000000 F 1 1.00 0.67937140000 1.0000000000 F 1 1.00 0.34981640000 1.0000000000 F 1 1.00 0.17661790000 1.0000000000 G 2 1.00 12.159108600 0.52150940000E-03 6.2005313000 0.99999986400 G 1 1.00 3.1307255000 1.0000000000 G 1 1.00 1.5313478000 1.0000000000 G 1 1.00 0.76697030000 1.0000000000 G 1 1.00 0.38726470000 1.0000000000 H 1 1.00 4.8054063054 1.0000000000 H 1 1.00 1.8763637700 1.0000000000 H 1 1.00 0.73266250000 0.58372425990 ! Weigend,Gulde,Pollak 2012 **** Te 0 S 3 1.00 34.641854800 0.16971460000E-01 21.376479500 0.82823718700E-01 13.191037300 -0.99641969130 S 1 1.00 8.1400804000 1.0000000000 S 1 1.00 5.0232488000 1.0000000000 S 1 1.00 3.0998894000 1.0000000000 S 1 1.00 1.9129890000 1.0000000000 S 1 1.00 1.1805457000 1.0000000000 S 1 1.00 0.72854510000 1.0000000000 S 1 1.00 0.44960660000 1.0000000000 S 1 1.00 0.27746660000 1.0000000000 S 1 1.00 0.17123390000 1.0000000000 S 1 1.00 0.10567430000 1.0000000000 P 3 1.00 124.04982150 0.52019668100E-01 68.914598500 -0.26447572600 38.297468500 0.96298834080 P 1 1.00 21.296455700 1.0000000000 P 1 1.00 11.857492000 1.0000000000 P 1 1.00 6.6185914000 1.0000000000 P 1 1.00 3.7127721000 1.0000000000 P 1 1.00 2.0621179000 1.0000000000 P 1 1.00 1.1453327000 1.0000000000 P 1 1.00 0.63613890000 1.0000000000 P 1 1.00 0.35332430000 1.0000000000 P 1 1.00 0.19624360000 1.0000000000 D 2 1.00 34.274072200 0.52150940000E-03 18.983206200 0.99999986400 D 1 1.00 10.520316400 1.0000000000 D 1 1.00 5.8332891000 1.0000000000 D 1 1.00 3.2358896000 1.0000000000 D 1 1.00 1.7957231000 1.0000000000 D 1 1.00 0.99682860000 1.0000000000 D 1 1.00 0.55348640000 1.0000000000 D 1 1.00 0.30737520000 1.0000000000 D 1 1.00 0.17071660000 1.0000000000 D 1 1.00 0.94819500000E-01 1.0000000000 F 2 1.00 22.489394700 0.52150940000E-03 11.355329200 0.99999986400 F 1 1.00 5.7335545000 1.0000000000 F 1 1.00 2.8950095000 1.0000000000 F 1 1.00 1.4329622000 1.0000000000 F 1 1.00 0.72354110000 1.0000000000 F 1 1.00 0.37267910000 1.0000000000 F 1 1.00 0.18817610000 1.0000000000 G 2 1.00 12.785369400 0.52150940000E-03 6.5198927000 0.99999986400 G 1 1.00 3.2919751000 1.0000000000 G 1 1.00 1.6457301000 1.0000000000 G 1 1.00 0.83928180000 1.0000000000 G 1 1.00 0.42377680000 1.0000000000 H 1 1.00 4.9742396690 1.0000000000 H 1 1.00 1.8594927738 1.0000000000 H 1 1.00 0.69512400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** I 0 S 3 1.00 78.663624500 0.22672393800E-01 48.541031400 -0.18152349840 29.953788800 0.98312521180 S 1 1.00 18.484236200 1.0000000000 S 1 1.00 11.406633900 1.0000000000 S 1 1.00 7.0391304000 1.0000000000 S 1 1.00 4.3439548000 1.0000000000 S 1 1.00 2.6807457000 1.0000000000 S 1 1.00 1.6543571000 1.0000000000 S 1 1.00 1.0209523000 1.0000000000 S 1 1.00 0.63006230000 1.0000000000 S 1 1.00 0.38883260000 1.0000000000 S 1 1.00 0.23996180000 1.0000000000 P 3 1.00 58.564943900 0.47818500000E-04 32.524986300 0.91692464400E-01 18.063612600 -0.99578737170 P 1 1.00 10.032273100 1.0000000000 P 1 1.00 5.5718636000 1.0000000000 P 1 1.00 3.0946187000 1.0000000000 P 1 1.00 1.7187729000 1.0000000000 P 1 1.00 0.95462700000 1.0000000000 P 1 1.00 0.53021480000 1.0000000000 P 1 1.00 0.29449110000 1.0000000000 P 1 1.00 0.16356630000 1.0000000000 P 1 1.00 0.90848100000E-01 1.0000000000 D 2 1.00 36.660416700 0.38284697300E-01 20.124038000 0.99926687220 D 1 1.00 11.073863500 1.0000000000 D 1 1.00 6.1069764000 1.0000000000 D 1 1.00 3.3742113000 1.0000000000 D 1 1.00 1.8672931000 1.0000000000 D 1 1.00 1.0347167000 1.0000000000 D 1 1.00 0.57394910000 1.0000000000 D 1 1.00 0.31859720000 1.0000000000 D 1 1.00 0.17692960000 1.0000000000 D 1 1.00 0.98270400000E-01 1.0000000000 F 2 1.00 23.924298800 0.52150940000E-03 12.079185400 0.99999986400 F 1 1.00 6.0988158000 1.0000000000 F 1 1.00 3.0793646000 1.0000000000 F 1 1.00 1.5241930000 1.0000000000 F 1 1.00 0.76960140000 1.0000000000 F 1 1.00 0.39640310000 1.0000000000 F 1 1.00 0.20015500000 1.0000000000 G 2 1.00 13.390088800 0.36144881600E-01 6.8285453000 0.99934656030 G 1 1.00 3.4478960000 1.0000000000 G 1 1.00 1.5914891000 1.0000000000 G 1 1.00 0.70044760000 1.0000000000 G 1 1.00 0.23952740000 1.0000000000 H 1 1.00 6.0092723096 1.0000000000 H 1 1.00 2.1631969278 1.0000000000 H 1 1.00 0.77870010000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Xe 0 S 3 1.00 90.463168175 0.22672393800E-01 55.822186110 -0.18152349840 34.446857120 0.98312521180 S 1 1.00 21.256871630 1.0000000000 S 1 1.00 13.117628985 1.0000000000 S 1 1.00 8.0949999600 1.0000000000 S 1 1.00 4.9955480200 1.0000000000 S 1 1.00 3.0828575550 1.0000000000 S 1 1.00 1.9025106650 1.0000000000 S 1 1.00 1.1740951450 1.0000000000 S 1 1.00 0.72457164500 1.0000000000 S 1 1.00 0.44715749000 1.0000000000 S 1 1.00 0.27595607000 1.0000000000 P 3 1.00 67.349685485 0.47818500000E-04 37.403734245 0.91692464400E-01 20.773154490 -0.99578737170 P 1 1.00 11.537114065 1.0000000000 P 1 1.00 6.4076431400 1.0000000000 P 1 1.00 3.5588115050 1.0000000000 P 1 1.00 1.9765888350 1.0000000000 P 1 1.00 1.0978210500 1.0000000000 P 1 1.00 0.60974702000 1.0000000000 P 1 1.00 0.33866476500 1.0000000000 P 1 1.00 0.18810124500 1.0000000000 P 1 1.00 0.10447531500 1.0000000000 D 2 1.00 42.159479205 0.38284697300E-01 23.142643700 0.99926687220 D 1 1.00 12.734943025 1.0000000000 D 1 1.00 7.0230228600 1.0000000000 D 1 1.00 3.8803429950 1.0000000000 D 1 1.00 2.1473870650 1.0000000000 D 1 1.00 1.1899242050 1.0000000000 D 1 1.00 0.66004146500 1.0000000000 D 1 1.00 0.36638678000 1.0000000000 D 1 1.00 0.20346904000 1.0000000000 D 1 1.00 0.11301096000 1.0000000000 F 2 1.00 27.512943620 0.52150940000E-03 13.891063210 0.99999986400 F 1 1.00 7.0136381700 1.0000000000 F 1 1.00 3.5412692900 1.0000000000 F 1 1.00 1.7528219500 1.0000000000 F 1 1.00 0.88504161000 1.0000000000 F 1 1.00 0.45586356500 1.0000000000 F 1 1.00 0.23017825000 1.0000000000 G 2 1.00 15.398602120 0.36144881600E-01 7.8528270950 0.99934656030 G 1 1.00 3.9650804000 1.0000000000 G 1 1.00 1.8302124650 1.0000000000 G 1 1.00 0.80551474000 1.0000000000 G 1 1.00 0.27545651000 1.0000000000 H 1 1.00 6.9106631560 1.0000000000 H 1 1.00 2.4876764670 1.0000000000 H 1 1.00 0.89550511500 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cs 0 S 1 1.00 4.9584535000 0.14849820060 S 1 1.00 2.9755412000 -0.98891267790 S 1 1.00 1.7960138000 1.0000000000 S 1 1.00 1.0896642000 1.0000000000 S 1 1.00 0.66408820000 1.0000000000 S 1 1.00 0.40627100000 1.0000000000 S 1 1.00 0.24932520000 1.0000000000 S 1 1.00 0.15338320000 1.0000000000 S 1 1.00 0.94525400000E-01 1.0000000000 S 1 1.00 0.58314400000E-01 1.0000000000 S 1 1.00 0.35987800000E-01 1.0000000000 P 2 1.00 6.5895312000 0.12309425200 3.5704708000 -0.99239498440 P 1 1.00 1.9457743000 1.0000000000 P 1 1.00 1.0656984000 1.0000000000 P 1 1.00 0.58617180000 1.0000000000 P 1 1.00 0.32354460000 1.0000000000 P 1 1.00 0.17907220000 1.0000000000 P 1 1.00 0.99304800000E-01 1.0000000000 P 1 1.00 0.55134400000E-01 1.0000000000 P 1 1.00 0.30622800000E-01 1.0000000000 D 2 1.00 3.7189918000 0.16355557570 2.0654526000 -0.83812552780 D 1 1.00 1.1471363000 0.52037983560 D 1 1.00 0.63712230000 1.0000000000 D 1 1.00 0.35386430000 1.0000000000 D 1 1.00 0.19654190000 1.0000000000 D 1 1.00 0.10916320000 1.0000000000 D 1 1.00 0.60631500000E-01 1.0000000000 F 2 1.00 1.6762353000 0.14877970350 0.83960780000 -0.53651085210 F 1 1.00 0.38623960000 -0.82168090180 F 1 1.00 0.20328130000 -0.12190652570 F 1 1.00 0.63022500000E-01 1.0000000000 G 1 1.00 0.87829850000 0.34702105310 G 1 1.00 0.39922660000 0.91282597700 H 1 1.00 0.41411400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ba 0 S 1 1.00 5.0222099000 1.0000000000 S 1 1.00 3.0993849000 1.0000000000 S 1 1.00 1.9127784000 1.0000000000 S 1 1.00 1.1804873000 1.0000000000 S 1 1.00 0.72855860000 1.0000000000 S 1 1.00 0.44964850000 1.0000000000 S 1 1.00 0.27751490000 1.0000000000 S 1 1.00 0.17127860000 1.0000000000 S 1 1.00 0.10571150000 1.0000000000 S 1 1.00 0.65244300000E-01 1.0000000000 S 1 1.00 0.40268400000E-01 1.0000000000 P 2 1.00 13.538157300 0.27419017000E-01 7.4438034000 -0.21458356970 P 1 1.00 4.1025548000 0.97632068970 P 1 1.00 2.2657055000 1.0000000000 P 1 1.00 1.2534489000 1.0000000000 P 1 1.00 0.69442900000 1.0000000000 P 1 1.00 0.38515030000 1.0000000000 P 1 1.00 0.21378480000 1.0000000000 P 1 1.00 0.11872170000 1.0000000000 P 1 1.00 0.65940500000E-01 1.0000000000 D 2 1.00 11.599879300 0.12584482360 4.7899780000 -0.99204993840 D 1 1.00 2.1032464000 1.0000000000 D 1 1.00 0.97400630000 1.0000000000 D 1 1.00 0.47108870000 1.0000000000 D 1 1.00 0.23531090000 1.0000000000 D 1 1.00 0.11989540000 1.0000000000 D 1 1.00 0.61499900000E-01 1.0000000000 F 2 1.00 1.8926723000 0.24086326220 0.95562330000 -0.53245901660 F 1 1.00 0.48728880000 -0.81146305190 F 1 1.00 0.24604450000 1.0000000000 F 1 1.00 0.13057200000 1.0000000000 G 1 1.00 1.0831155000 0.21588790370 G 1 1.00 0.49232520000 0.97641815480 H 1 1.00 0.49892470000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** La 0 S 3 1.00 14.412945500 0.15761026100E-01 8.8938089000 -0.12920718100 5.4882079000 0.99149235720 S 1 1.00 3.3867279000 1.0000000000 S 1 1.00 2.0899519000 1.0000000000 S 1 1.00 1.2897270000 1.0000000000 S 1 1.00 0.79591020000 1.0000000000 S 1 1.00 0.49117290000 1.0000000000 S 1 1.00 0.30311540000 1.0000000000 S 1 1.00 0.18706140000 1.0000000000 S 1 1.00 0.11544160000 1.0000000000 S 1 1.00 0.71242900000E-01 1.0000000000 S 1 1.00 0.43966400000E-01 1.0000000000 P 4 1.00 45.102144800 0.37455417000E-02 25.048203700 -0.18748898100E-01 13.911183400 0.68446798500E-01 7.7260730000 -0.25732760020 P 1 1.00 4.2910141000 0.96370742020 P 1 1.00 2.3832336000 1.0000000000 P 1 1.00 1.3236646000 1.0000000000 P 1 1.00 0.73517910000 1.0000000000 P 1 1.00 0.40833000000 1.0000000000 P 1 1.00 0.22679400000 1.0000000000 P 1 1.00 0.12596600000 1.0000000000 P 1 1.00 0.69964100000E-01 1.0000000000 D 3 1.00 14.103506100 0.25368504700E-01 7.8326476000 -0.18086018130 4.3500934000 0.98318158740 D 1 1.00 2.4159953000 1.0000000000 D 1 1.00 1.3418380000 1.0000000000 D 1 1.00 0.74526310000 1.0000000000 D 1 1.00 0.41392690000 1.0000000000 D 1 1.00 0.22990110000 1.0000000000 D 1 1.00 0.12769120000 1.0000000000 D 1 1.00 0.70922300000E-01 1.0000000000 D 1 1.00 0.39391700000E-01 1.0000000000 F 3 1.00 13.339060300 0.14863837800E-01 7.3779832000 -0.47392330600E-01 3.9255167000 -0.43164343000E-02 F 1 1.00 1.9820205000 0.99875642760 F 1 1.00 1.0113864000 1.0000000000 F 1 1.00 0.50529940000 1.0000000000 F 1 1.00 0.26815260000 1.0000000000 F 1 1.00 0.13539750000 1.0000000000 F 1 1.00 0.71853300000E-01 1.0000000000 G 2 1.00 2.2683344000 0.11047265010 1.1047896000 -0.39724664020 G 1 1.00 0.53809880000 -0.91103836380 G 1 1.00 0.26209010000 1.0000000000 G 1 1.00 0.12765590000 1.0000000000 H 1 1.00 1.0590148831 1.0000000000 H 1 1.00 0.38594853010 1.0000000000 H 1 1.00 0.14065550000 1.0000000000 I 1 1.00 0.54912480000 1.0000000000 I 1 1.00 0.20012363630 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Hf 0 S 3 1.00 30.593534100 0.17226233300E-01 18.878378700 -0.91129807700E-01 11.649504600 -0.99569001960 S 1 1.00 7.1888133000 1.0000000000 S 1 1.00 4.4362213000 1.0000000000 S 1 1.00 2.7105245000 1.0000000000 S 1 1.00 1.6894331000 1.0000000000 S 1 1.00 1.0425846000 1.0000000000 S 1 1.00 0.64340580000 1.0000000000 S 1 1.00 0.39706460000 1.0000000000 S 1 1.00 0.24504130000 1.0000000000 S 1 1.00 0.15122320000 1.0000000000 S 1 1.00 0.94258200000E-01 1.0000000000 P 4 1.00 51.615952700 0.16844679800E-01 28.665752000 -0.30794120100E-01 15.920284600 -0.12290240540 8.8418993000 0.99179785120 P 1 1.00 4.9107372000 1.0000000000 P 1 1.00 2.7274284000 1.0000000000 P 1 1.00 1.5148329000 1.0000000000 P 1 1.00 0.84135620000 1.0000000000 P 1 1.00 0.46730250000 1.0000000000 P 1 1.00 0.25954840000 1.0000000000 P 1 1.00 0.14415840000 1.0000000000 P 1 1.00 0.80068600000E-01 1.0000000000 D 3 1.00 31.354989600 0.16648514600E-01 17.413583600 -0.18012848740 9.6711508000 0.98350218860 D 1 1.00 5.3712536000 1.0000000000 D 1 1.00 2.9831814000 1.0000000000 D 1 1.00 1.6568728000 1.0000000000 D 1 1.00 0.92024440000 1.0000000000 D 1 1.00 0.51111740000 1.0000000000 D 1 1.00 0.28388390000 1.0000000000 D 1 1.00 0.15767480000 1.0000000000 D 1 1.00 0.87575800000E-01 1.0000000000 F 3 1.00 16.564910300 0.48665869000E-02 8.7919531000 0.25523554500E-01 4.6664971000 -0.29358821980 F 1 1.00 2.4765712000 0.47727716750 F 1 1.00 1.2505765000 0.82785102960 F 1 1.00 0.60085250000 1.0000000000 F 1 1.00 0.31889140000 1.0000000000 F 1 1.00 0.16103230000 1.0000000000 F 1 1.00 0.85465500000E-01 1.0000000000 G 2 1.00 1.5792081000 0.70770606820 0.71210710000 0.70650698580 G 1 1.00 0.33899560000 1.0000000000 G 1 1.00 0.17817700000 1.0000000000 G 1 1.00 0.95554200000E-01 1.0000000000 H 1 1.00 1.3605079461 1.0000000000 H 1 1.00 0.66446351790 1.0000000000 H 1 1.00 0.32451980000 1.0000000000 I 1 1.00 0.88761101470 1.0000000000 I 1 1.00 0.34138902000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ta 0 S 3 1.00 29.633097600 0.10192172930 18.287475300 -0.53866869350 11.285951300 -0.83633007820 S 1 1.00 6.9651355000 1.0000000000 S 1 1.00 4.2986018000 1.0000000000 S 1 1.00 2.6529580000 1.0000000000 S 1 1.00 1.6373379000 1.0000000000 S 1 1.00 1.0105325000 1.0000000000 S 1 1.00 0.62368540000 1.0000000000 S 1 1.00 0.38493150000 1.0000000000 S 1 1.00 0.23757630000 1.0000000000 S 1 1.00 0.14663040000 1.0000000000 S 1 1.00 0.90499300000E-01 1.0000000000 P 4 1.00 51.126648600 0.14526364800E-01 28.394009000 -0.50093701600E-01 15.769365000 -0.69234649900E-01 8.7580806000 0.99623600070 P 1 1.00 4.8641848000 1.0000000000 P 1 1.00 2.7015732000 1.0000000000 P 1 1.00 1.5004727000 1.0000000000 P 1 1.00 0.83338040000 1.0000000000 P 1 1.00 0.46287260000 1.0000000000 P 1 1.00 0.25708800000 1.0000000000 P 1 1.00 0.14279180000 1.0000000000 P 1 1.00 0.79309500000E-01 1.0000000000 D 3 1.00 31.228929000 0.47648328000E-02 17.343573500 -0.12930576130 9.6322686000 0.99159332210 D 1 1.00 5.3496588000 1.0000000000 D 1 1.00 2.9711877000 1.0000000000 D 1 1.00 1.6502115000 1.0000000000 D 1 1.00 0.91654460000 1.0000000000 D 1 1.00 0.50906250000 1.0000000000 D 1 1.00 0.28274250000 1.0000000000 D 1 1.00 0.15704090000 1.0000000000 D 1 1.00 0.87223700000E-01 1.0000000000 F 3 1.00 16.518277900 0.32302230700E-01 8.7663617000 0.46528942200E-01 4.6524677000 -0.99839452290 F 1 1.00 2.4688888000 1.0000000000 F 1 1.00 1.2465776000 1.0000000000 F 1 1.00 0.59887380000 1.0000000000 F 1 1.00 0.31781080000 1.0000000000 F 1 1.00 0.16047120000 1.0000000000 F 1 1.00 0.85159600000E-01 1.0000000000 G 2 1.00 4.3429090000 0.82908374500E-01 1.9487777000 -0.64602375550 G 1 1.00 0.88841830000 -0.75880136320 G 1 1.00 0.40893070000 1.0000000000 G 1 1.00 0.18883530000 1.0000000000 H 1 1.00 1.8596238124 1.0000000000 H 1 1.00 0.92087561030 1.0000000000 H 1 1.00 0.45601260000 1.0000000000 I 1 1.00 1.4787172884 1.0000000000 I 1 1.00 0.57932150000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** W 0 S 3 1.00 33.394548700 0.11902686000E-01 20.606803300 -0.86291958300E-01 12.716084000 0.99619878740 S 1 1.00 7.8469907000 1.0000000000 S 1 1.00 4.8423829000 1.0000000000 S 1 1.00 2.9882755000 1.0000000000 S 1 1.00 1.8441104000 1.0000000000 S 1 1.00 1.1380393000 1.0000000000 S 1 1.00 0.70231330000 1.0000000000 S 1 1.00 0.43341810000 1.0000000000 S 1 1.00 0.26747620000 1.0000000000 S 1 1.00 0.16506850000 1.0000000000 S 1 1.00 0.10186940000 1.0000000000 P 4 1.00 55.104566900 0.20664396000E-02 30.603210100 -0.16963790600E-01 16.996303300 0.18229537210 9.4395047000 -0.98309529390 P 1 1.00 5.2426436000 1.0000000000 P 1 1.00 2.9117696000 1.0000000000 P 1 1.00 1.6172172000 1.0000000000 P 1 1.00 0.89822170000 1.0000000000 P 1 1.00 0.49888650000 1.0000000000 P 1 1.00 0.27709080000 1.0000000000 P 1 1.00 0.15390180000 1.0000000000 P 1 1.00 0.85480200000E-01 1.0000000000 D 3 1.00 33.343423600 0.23043695500E-01 18.517897900 -0.18275642520 10.284464500 0.98288813050 D 1 1.00 5.7118815000 1.0000000000 D 1 1.00 3.1723653000 1.0000000000 D 1 1.00 1.7619464000 1.0000000000 D 1 1.00 0.97860340000 1.0000000000 D 1 1.00 0.54353090000 1.0000000000 D 1 1.00 0.30188690000 1.0000000000 D 1 1.00 0.16767400000 1.0000000000 D 1 1.00 0.93129600000E-01 1.0000000000 F 3 1.00 17.808496200 0.81000935000E-02 9.4510893000 0.11377197310 5.0158651000 -0.99347386810 F 1 1.00 2.6617301000 1.0000000000 F 1 1.00 1.3439460000 1.0000000000 F 1 1.00 0.64565090000 1.0000000000 F 1 1.00 0.34263450000 1.0000000000 F 1 1.00 0.17300540000 1.0000000000 F 1 1.00 0.91811200000E-01 1.0000000000 G 2 1.00 5.1525981000 0.86714712100E-01 2.1057046000 -0.66418892670 G 1 1.00 1.0293996000 -0.74251843640 G 1 1.00 0.50795040000 1.0000000000 G 1 1.00 0.24264920000 1.0000000000 H 1 1.00 2.5216016387 1.0000000000 H 1 1.00 1.2315342315 1.0000000000 H 1 1.00 0.60147350000 1.0000000000 I 1 1.00 1.8799249398 1.0000000000 I 1 1.00 0.72304810000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Re 0 S 3 1.00 35.144314100 0.14774567200E-01 21.687272700 -0.12067677490 13.383199600 0.99258190000 S 1 1.00 8.2588509000 1.0000000000 S 1 1.00 5.0966341000 1.0000000000 S 1 1.00 3.1452196000 1.0000000000 S 1 1.00 1.9409827000 1.0000000000 S 1 1.00 1.1978296000 1.0000000000 S 1 1.00 0.73921480000 1.0000000000 S 1 1.00 0.45619230000 1.0000000000 S 1 1.00 0.28153120000 1.0000000000 S 1 1.00 0.17374240000 1.0000000000 S 1 1.00 0.10722230000 1.0000000000 P 4 1.00 57.807965700 0.30219040000E-02 32.104586300 -0.23903891400E-01 17.830132300 0.18682811870 9.9026015000 -0.98209710630 P 1 1.00 5.4998447000 1.0000000000 P 1 1.00 3.0546193000 1.0000000000 P 1 1.00 1.6965570000 1.0000000000 P 1 1.00 0.94228800000 1.0000000000 P 1 1.00 0.52336160000 1.0000000000 P 1 1.00 0.29068470000 1.0000000000 P 1 1.00 0.16145210000 1.0000000000 P 1 1.00 0.89673800000E-01 1.0000000000 D 3 1.00 34.724939400 0.24082314800E-01 19.285148700 -0.18384525100 10.710580000 0.98266014770 D 1 1.00 5.9485415000 1.0000000000 D 1 1.00 3.3038057000 1.0000000000 D 1 1.00 1.8349490000 1.0000000000 D 1 1.00 1.0191498000 1.0000000000 D 1 1.00 0.56605100000 1.0000000000 D 1 1.00 0.31439490000 1.0000000000 D 1 1.00 0.17462120000 1.0000000000 D 1 1.00 0.96988200000E-01 1.0000000000 F 3 1.00 18.833300300 0.11086000920 9.9949598000 -0.63927466200E-01 5.3045071000 -0.99177786700 F 1 1.00 2.8149014000 1.0000000000 F 1 1.00 1.4212844000 1.0000000000 F 1 1.00 0.68280540000 1.0000000000 F 1 1.00 0.36235170000 1.0000000000 F 1 1.00 0.18296110000 1.0000000000 F 1 1.00 0.97094600000E-01 1.0000000000 G 2 1.00 5.0062556000 0.12338054120 2.3814167000 -0.65763010790 G 1 1.00 1.1688655000 -0.74316881210 G 1 1.00 0.58488060000 1.0000000000 G 1 1.00 0.29457600000 1.0000000000 H 1 1.00 2.1916911287 1.0000000000 H 1 1.00 1.2247091635 1.0000000000 H 1 1.00 0.68436310000 1.0000000000 I 1 1.00 1.8285541176 1.0000000000 I 1 1.00 0.84161340000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Os 0 S 3 1.00 36.510781600 0.14787022300E-01 22.530508800 -0.12063105280 13.903559900 0.99258727230 S 1 1.00 8.5799683000 1.0000000000 S 1 1.00 5.2947995000 1.0000000000 S 1 1.00 3.2675108000 1.0000000000 S 1 1.00 2.0164512000 1.0000000000 S 1 1.00 1.2444032000 1.0000000000 S 1 1.00 0.76795670000 1.0000000000 S 1 1.00 0.47392980000 1.0000000000 S 1 1.00 0.29247760000 1.0000000000 S 1 1.00 0.18049780000 1.0000000000 S 1 1.00 0.11139130000 1.0000000000 P 4 1.00 59.611367400 0.50363795000E-02 33.106134500 -0.27353217000E-01 18.386368600 0.18651280840 10.211527200 -0.98205876030 P 1 1.00 5.6714202000 1.0000000000 P 1 1.00 3.1499125000 1.0000000000 P 1 1.00 1.7494835000 1.0000000000 P 1 1.00 0.97168400000 1.0000000000 P 1 1.00 0.53968860000 1.0000000000 P 1 1.00 0.29975300000 1.0000000000 P 1 1.00 0.16648880000 1.0000000000 P 1 1.00 0.92471300000E-01 1.0000000000 D 3 1.00 35.699420300 0.23164692400E-01 19.826345000 -0.18161346660 11.011149500 0.98309711920 D 1 1.00 6.1154745000 1.0000000000 D 1 1.00 3.3965199000 1.0000000000 D 1 1.00 1.8864429000 1.0000000000 D 1 1.00 1.0477500000 1.0000000000 D 1 1.00 0.58193600000 1.0000000000 D 1 1.00 0.32321780000 1.0000000000 D 1 1.00 0.17952160000 1.0000000000 D 1 1.00 0.99710000000E-01 1.0000000000 F 3 1.00 19.413960300 0.63319519000E-02 10.303120000 0.11419883820 5.4680533000 -0.99343773420 F 1 1.00 2.9016892000 1.0000000000 F 1 1.00 1.4651048000 1.0000000000 F 1 1.00 0.70385740000 1.0000000000 F 1 1.00 0.37352350000 1.0000000000 F 1 1.00 0.18860210000 1.0000000000 F 1 1.00 0.10008820000 1.0000000000 G 2 1.00 5.5782741000 0.11070702400 2.4760410000 -0.68366451210 G 1 1.00 1.2329254000 -0.72135067040 G 1 1.00 0.61411360000 1.0000000000 G 1 1.00 0.29772260000 1.0000000000 H 1 1.00 3.1694449728 1.0000000000 H 1 1.00 1.5479366932 1.0000000000 H 1 1.00 0.75600240000 1.0000000000 I 1 1.00 2.4223969339 1.0000000000 I 1 1.00 0.93169110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ir 0 S 3 1.00 37.172428900 0.12195756700E-01 22.938806000 -0.94558983400E-01 14.155519800 0.99544455500 S 1 1.00 8.7354542000 1.0000000000 S 1 1.00 5.3907517000 1.0000000000 S 1 1.00 3.3267245000 1.0000000000 S 1 1.00 2.0529933000 1.0000000000 S 1 1.00 1.2669542000 1.0000000000 S 1 1.00 0.78187350000 1.0000000000 S 1 1.00 0.48251830000 1.0000000000 S 1 1.00 0.29777780000 1.0000000000 S 1 1.00 0.18376870000 1.0000000000 S 1 1.00 0.11340990000 1.0000000000 P 4 1.00 60.359740800 0.46555177000E-02 33.521755700 -0.22843712000E-01 18.617194900 0.18096233260 10.339724800 -0.98321367220 P 1 1.00 5.7426204000 1.0000000000 P 1 1.00 3.1894572000 1.0000000000 P 1 1.00 1.7714469000 1.0000000000 P 1 1.00 0.98388270000 1.0000000000 P 1 1.00 0.54646390000 1.0000000000 P 1 1.00 0.30351620000 1.0000000000 P 1 1.00 0.16857900000 1.0000000000 P 1 1.00 0.93632200000E-01 1.0000000000 D 3 1.00 36.132100200 0.11630779700E-01 20.066641900 -0.13654210540 11.144605500 0.99056598890 D 1 1.00 6.1895946000 1.0000000000 D 1 1.00 3.4376860000 1.0000000000 D 1 1.00 1.9093068000 1.0000000000 D 1 1.00 1.0604488000 1.0000000000 D 1 1.00 0.58898910000 1.0000000000 D 1 1.00 0.32713520000 1.0000000000 D 1 1.00 0.18169740000 1.0000000000 D 1 1.00 0.10091850000 1.0000000000 F 3 1.00 19.778720800 0.22434415900E-01 10.496700800 0.61531496500E-01 5.5707902000 -0.99785298110 F 1 1.00 2.9562078000 1.0000000000 F 1 1.00 1.4926320000 1.0000000000 F 1 1.00 0.71708190000 1.0000000000 F 1 1.00 0.38054150000 1.0000000000 F 1 1.00 0.19214570000 1.0000000000 F 1 1.00 0.10196870000 1.0000000000 G 2 1.00 5.6091452000 0.13077669540 2.6115038000 -0.71418799630 G 1 1.00 1.2631555000 -0.68762850570 G 1 1.00 0.62557380000 1.0000000000 G 1 1.00 0.31230100000 1.0000000000 H 1 1.00 3.1459108746 1.0000000000 H 1 1.00 1.5461882686 1.0000000000 H 1 1.00 0.75993830000 1.0000000000 I 1 1.00 2.4727146297 1.0000000000 I 1 1.00 0.95909570000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pt 0 S 3 1.00 37.536864300 0.10968273000E-01 23.162905600 -0.58723186300E-01 14.293408300 0.99821404740 S 1 1.00 8.8203445000 1.0000000000 S 1 1.00 5.4430402000 1.0000000000 S 1 1.00 3.3589462000 1.0000000000 S 1 1.00 2.0728570000 1.0000000000 S 1 1.00 1.2792036000 1.0000000000 S 1 1.00 0.78942940000 1.0000000000 S 1 1.00 0.48718010000 1.0000000000 S 1 1.00 0.30065440000 1.0000000000 S 1 1.00 0.18554390000 1.0000000000 S 1 1.00 0.11450550000 1.0000000000 P 4 1.00 61.770634500 0.48400079000E-02 34.305318300 -0.21847071400E-01 19.052367100 0.17893363140 10.581413300 -0.98360664660 P 1 1.00 5.8768527000 1.0000000000 P 1 1.00 3.2640099000 1.0000000000 P 1 1.00 1.8128540000 1.0000000000 P 1 1.00 1.0068807000 1.0000000000 P 1 1.00 0.55923740000 1.0000000000 P 1 1.00 0.31061080000 1.0000000000 P 1 1.00 0.17251950000 1.0000000000 P 1 1.00 0.95820900000E-01 1.0000000000 D 3 1.00 36.890320200 0.75488002600E-01 20.487733700 -0.43530185200E-01 11.378471300 -0.99619610740 D 1 1.00 6.3194811000 1.0000000000 D 1 1.00 3.5098247000 1.0000000000 D 1 1.00 1.9493729000 1.0000000000 D 1 1.00 1.0827020000 1.0000000000 D 1 1.00 0.60134880000 1.0000000000 D 1 1.00 0.33400000000 1.0000000000 D 1 1.00 0.18551030000 1.0000000000 D 1 1.00 0.10303620000 1.0000000000 F 3 1.00 21.397061500 0.34842578800E-01 11.355565200 0.19886101100E-01 5.7333987000 -0.99919494480 F 1 1.00 3.0424980000 1.0000000000 F 1 1.00 1.5362012000 1.0000000000 F 1 1.00 0.73801310000 1.0000000000 F 1 1.00 0.39164930000 1.0000000000 F 1 1.00 0.19775430000 1.0000000000 F 1 1.00 0.10494510000 1.0000000000 G 2 1.00 5.9481858000 0.17978900790 2.7933827000 -0.98370519600 G 1 1.00 1.3601524000 1.0000000000 G 1 1.00 0.67725420000 1.0000000000 G 1 1.00 0.33978200000 1.0000000000 H 1 1.00 3.1337507398 1.0000000000 H 1 1.00 1.5978314912 1.0000000000 H 1 1.00 0.81469960000 1.0000000000 I 1 1.00 2.5751285949 1.0000000000 I 1 1.00 1.0489488000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Au 0 S 1 1.00 13.230152900 1.0000000000 S 1 1.00 8.1639420000 1.0000000000 S 1 1.00 5.0378203000 1.0000000000 S 1 1.00 3.1087974000 1.0000000000 S 1 1.00 1.9184409000 1.0000000000 S 1 1.00 1.1838861000 1.0000000000 S 1 1.00 0.73059420000 1.0000000000 S 1 1.00 0.45086500000 1.0000000000 S 1 1.00 0.27824040000 1.0000000000 S 1 1.00 0.17171030000 1.0000000000 S 1 1.00 0.10596790000 1.0000000000 S 1 1.00 0.65396400000E-01 1.0000000000 S 1 1.00 0.40358300000E-01 1.0000000000 P 2 1.00 61.637200200 0.27129222000E-01 34.231213400 -0.11831795020 P 1 1.00 19.011211000 0.99260509170 P 1 1.00 10.558555700 1.0000000000 P 1 1.00 5.8641578000 1.0000000000 P 1 1.00 3.2569592000 1.0000000000 P 1 1.00 1.8089380000 1.0000000000 P 1 1.00 1.0047057000 1.0000000000 P 1 1.00 0.55802940000 1.0000000000 P 1 1.00 0.30993980000 1.0000000000 P 1 1.00 0.17214680000 1.0000000000 P 1 1.00 0.95613900000E-01 1.0000000000 D 2 1.00 36.817109800 0.47511464000E-02 20.447074900 0.48807605200E-01 D 1 1.00 11.355890200 -0.99879689840 D 1 1.00 6.3069398000 1.0000000000 D 1 1.00 3.5028593000 1.0000000000 D 1 1.00 1.9455043000 1.0000000000 D 1 1.00 1.0805533000 1.0000000000 D 1 1.00 0.60015540000 1.0000000000 D 1 1.00 0.33333720000 1.0000000000 D 1 1.00 0.18514210000 1.0000000000 D 1 1.00 0.10283180000 1.0000000000 F 2 1.00 14.548461700 0.12911770210 7.0261891000 -0.99162927500 F 1 1.00 2.8725676000 1.0000000000 F 1 1.00 1.4675241000 1.0000000000 F 1 1.00 0.68239860000 1.0000000000 F 1 1.00 0.37375580000 1.0000000000 F 1 1.00 0.18802120000 1.0000000000 F 1 1.00 0.99687300000E-01 1.0000000000 F 1 1.00 0.52909000000E-01 1.0000000000 G 2 1.00 6.2889648000 0.17618808160 2.9566811000 -0.98435652070 G 1 1.00 1.4449248000 1.0000000000 G 1 1.00 0.72326410000 1.0000000000 G 1 1.00 0.36498510000 1.0000000000 H 1 1.00 3.3686637327 1.0000000000 H 1 1.00 1.6452339487 1.0000000000 H 1 1.00 0.80352180000 1.0000000000 I 1 1.00 2.6958915368 1.0000000000 I 1 1.00 1.0368814000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Hg 0 S 1 1.00 31.910995500 0.12960076520 S 1 1.00 19.691345800 -0.99156625680 S 1 1.00 12.151171900 1.0000000000 S 1 1.00 7.4983880000 1.0000000000 S 1 1.00 4.6272600000 1.0000000000 S 1 1.00 2.8555213000 1.0000000000 S 1 1.00 1.7621858000 1.0000000000 S 1 1.00 1.0874819000 1.0000000000 S 1 1.00 0.67111300000 1.0000000000 S 1 1.00 0.41416350000 1.0000000000 S 1 1.00 0.25559360000 1.0000000000 S 1 1.00 0.15773540000 1.0000000000 S 1 1.00 0.97343900000E-01 1.0000000000 P 2 1.00 53.255448900 0.19274532060 29.576272600 -0.98124881730 P 1 1.00 16.425966400 1.0000000000 P 1 1.00 9.1227477000 1.0000000000 P 1 1.00 5.0667187000 1.0000000000 P 1 1.00 2.8140607000 1.0000000000 P 1 1.00 1.5629490000 1.0000000000 P 1 1.00 0.86808050000 1.0000000000 P 1 1.00 0.48214560000 1.0000000000 P 1 1.00 0.26779260000 1.0000000000 P 1 1.00 0.14873740000 1.0000000000 P 1 1.00 0.82611800000E-01 1.0000000000 D 2 1.00 32.314648200 0.26442060890 17.946548100 -0.96440745620 D 1 1.00 9.9671484000 1.0000000000 D 1 1.00 5.5356475000 1.0000000000 D 1 1.00 3.0744854000 1.0000000000 D 1 1.00 1.7075835000 1.0000000000 D 1 1.00 0.94840960000 1.0000000000 D 1 1.00 0.52676080000 1.0000000000 D 1 1.00 0.29257250000 1.0000000000 D 1 1.00 0.16250060000 1.0000000000 D 1 1.00 0.90256200000E-01 1.0000000000 F 2 1.00 18.627385400 0.27625354340 9.8856794000 -0.95418712640 F 1 1.00 5.2458607000 -0.11493871180 F 1 1.00 2.6486713000 1.0000000000 F 1 1.00 1.2105380000 1.0000000000 F 1 1.00 0.64248330000 1.0000000000 F 1 1.00 0.34095350000 1.0000000000 F 1 1.00 0.17215660000 1.0000000000 F 1 1.00 0.91360800000E-01 1.0000000000 G 2 1.00 6.9765145000 0.16449307070 3.1683298000 -0.98637823870 G 1 1.00 1.5901994000 1.0000000000 G 1 1.00 0.76276640000 1.0000000000 G 1 1.00 0.38491930000 1.0000000000 H 1 1.00 2.6352855245 1.0000000000 H 1 1.00 1.3221263529 1.0000000000 H 1 1.00 0.66331260000 1.0000000000 I 1 1.00 1.9536445792 1.0000000000 I 1 1.00 0.77882390000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Tl 0 S 3 1.00 76.399613500 0.52221360000E-02 47.143641400 -0.33024818400E-01 29.091232500 0.17927136640 S 1 1.00 17.951783000 -0.98323133990 S 1 1.00 11.077939000 1.0000000000 S 1 1.00 6.8362147000 1.0000000000 S 1 1.00 4.2186860000 1.0000000000 S 1 1.00 2.6034121000 1.0000000000 S 1 1.00 1.6066168000 1.0000000000 S 1 1.00 0.99148190000 1.0000000000 S 1 1.00 0.61187090000 1.0000000000 S 1 1.00 0.37760420000 1.0000000000 S 1 1.00 0.23303180000 1.0000000000 S 1 1.00 0.14381180000 1.0000000000 S 1 1.00 0.88751100000E-01 1.0000000000 P 3 1.00 159.82937290 0.18902180800E-01 88.763109600 -0.86177771100E-01 49.296465700 0.28716978350 P 1 1.00 27.378256200 -0.95380795490 P 1 1.00 15.205540600 1.0000000000 P 1 1.00 8.4450726000 1.0000000000 P 1 1.00 4.6903982000 1.0000000000 P 1 1.00 2.6050748000 1.0000000000 P 1 1.00 1.4468857000 1.0000000000 P 1 1.00 0.80362070000 1.0000000000 P 1 1.00 0.44634450000 1.0000000000 P 1 1.00 0.24790820000 1.0000000000 P 1 1.00 0.13769330000 1.0000000000 P 1 1.00 0.76477700000E-01 1.0000000000 D 2 1.00 53.736134400 0.62604860200E-01 29.843229000 -0.28226931720 D 1 1.00 16.574227700 0.95729027160 D 1 1.00 9.2050899000 1.0000000000 D 1 1.00 5.1124511000 1.0000000000 D 1 1.00 2.8394605000 1.0000000000 D 1 1.00 1.5770563000 1.0000000000 D 1 1.00 0.87591580000 1.0000000000 D 1 1.00 0.48649740000 1.0000000000 D 1 1.00 0.27020970000 1.0000000000 D 1 1.00 0.15007990000 1.0000000000 D 1 1.00 0.83357500000E-01 1.0000000000 F 2 1.00 31.808719000 0.35876586500E-01 17.305618300 -0.18978174000 F 1 1.00 7.9995396000 0.98117060790 F 1 1.00 3.0279438000 1.0000000000 F 1 1.00 1.4906224000 1.0000000000 F 1 1.00 0.59551450000 1.0000000000 F 1 1.00 0.32453770000 1.0000000000 F 1 1.00 0.15688840000 1.0000000000 F 1 1.00 0.85632800000E-01 1.0000000000 G 2 1.00 13.973097800 0.52150940000E-03 6.7307257000 0.99999986400 G 1 1.00 3.2191537000 1.0000000000 G 1 1.00 1.6106843000 1.0000000000 G 1 1.00 0.80386120000 1.0000000000 G 1 1.00 0.40486590000 1.0000000000 H 1 1.00 3.1384161652 1.0000000000 H 1 1.00 1.4106202088 1.0000000000 H 1 1.00 0.63402980000 0.82277967960 I 1 1.00 0.72111440000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pb 0 S 3 1.00 46.352277000 0.19460829500E-01 28.602436900 -0.15767708440 17.649891200 0.98729894820 S 1 1.00 10.891495100 1.0000000000 S 1 1.00 6.7210771000 1.0000000000 S 1 1.00 4.1475879000 1.0000000000 S 1 1.00 2.5595116000 1.0000000000 S 1 1.00 1.5795117000 1.0000000000 S 1 1.00 0.97474770000 1.0000000000 S 1 1.00 0.60154030000 1.0000000000 S 1 1.00 0.37122710000 1.0000000000 S 1 1.00 0.22909560000 1.0000000000 S 1 1.00 0.14138230000 1.0000000000 S 1 1.00 0.87251800000E-01 1.0000000000 S 1 1.00 0.53846000000E-01 1.0000000000 P 3 1.00 167.18246030 0.19807796900E-01 92.846732600 -0.89847720100E-01 51.564391900 0.29620229740 P 1 1.00 28.637816300 -0.95068356320 P 1 1.00 15.905084500 1.0000000000 P 1 1.00 8.8335954000 1.0000000000 P 1 1.00 4.9061840000 1.0000000000 P 1 1.00 2.7249235000 1.0000000000 P 1 1.00 1.5134509000 1.0000000000 P 1 1.00 0.84059190000 1.0000000000 P 1 1.00 0.46687900000 1.0000000000 P 1 1.00 0.25931350000 1.0000000000 P 1 1.00 0.14402790000 1.0000000000 P 1 1.00 0.79996100000E-01 1.0000000000 D 2 1.00 56.232933500 0.63584737400E-01 31.229866700 -0.28359555580 D 1 1.00 17.344333700 0.95683360200 D 1 1.00 9.6327958000 1.0000000000 D 1 1.00 5.3499963000 1.0000000000 D 1 1.00 2.9713934000 1.0000000000 D 1 1.00 1.6503327000 1.0000000000 D 1 1.00 0.91661450000 1.0000000000 D 1 1.00 0.50910210000 1.0000000000 D 1 1.00 0.28276470000 1.0000000000 D 1 1.00 0.15705320000 1.0000000000 D 1 1.00 0.87230600000E-01 1.0000000000 F 2 1.00 37.224147600 0.40010970000E-01 20.053205500 -0.18288898970 F 1 1.00 8.5253124000 0.98231906210 F 1 1.00 3.1458547000 1.0000000000 F 1 1.00 1.5224318000 1.0000000000 F 1 1.00 0.60528110000 1.0000000000 F 1 1.00 0.33426020000 1.0000000000 F 1 1.00 0.16329660000 1.0000000000 F 1 1.00 0.81753500000E-01 1.0000000000 G 2 1.00 14.518470600 0.52150940000E-03 7.0936690000 0.99999986400 G 1 1.00 3.5422304000 1.0000000000 G 1 1.00 1.7967609000 1.0000000000 G 1 1.00 0.85817140000 1.0000000000 G 1 1.00 0.43221930000 1.0000000000 H 1 1.00 3.0126013886 1.0000000000 H 1 1.00 1.4005222553 1.0000000000 H 1 1.00 0.65108600000 0.72884531890 I 1 1.00 0.78087970000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Bi 0 S 3 1.00 82.611653500 0.51569557000E-02 50.976883100 -0.33468765400E-01 31.456635900 0.17967003040 S 1 1.00 19.411439500 -0.98314389980 S 1 1.00 11.978684400 1.0000000000 S 1 1.00 7.3920661000 1.0000000000 S 1 1.00 4.5617066000 1.0000000000 S 1 1.00 2.8150952000 1.0000000000 S 1 1.00 1.7372506000 1.0000000000 S 1 1.00 1.0720991000 1.0000000000 S 1 1.00 0.66162200000 1.0000000000 S 1 1.00 0.40830710000 1.0000000000 S 1 1.00 0.25197960000 1.0000000000 S 1 1.00 0.15550510000 1.0000000000 S 1 1.00 0.95967500000E-01 1.0000000000 P 3 1.00 169.87460350 0.18798473700E-01 94.341845800 -0.85452766100E-01 52.394734600 0.28423510220 P 1 1.00 29.098971800 -0.95475381580 P 1 1.00 16.161204500 1.0000000000 P 1 1.00 8.9758430000 1.0000000000 P 1 1.00 4.9851884000 1.0000000000 P 1 1.00 2.7688030000 1.0000000000 P 1 1.00 1.5378220000 1.0000000000 P 1 1.00 0.85412800000 1.0000000000 P 1 1.00 0.47439720000 1.0000000000 P 1 1.00 0.26348920000 1.0000000000 P 1 1.00 0.14634720000 1.0000000000 P 1 1.00 0.81284300000E-01 1.0000000000 D 2 1.00 57.016346900 0.21311128760 31.664948000 -0.97702793160 D 1 1.00 17.585967600 1.0000000000 D 1 1.00 9.7669958000 1.0000000000 D 1 1.00 5.4245302000 1.0000000000 D 1 1.00 3.0127896000 1.0000000000 D 1 1.00 1.6733244000 1.0000000000 D 1 1.00 0.92938430000 1.0000000000 D 1 1.00 0.51619470000 1.0000000000 D 1 1.00 0.28670410000 1.0000000000 D 1 1.00 0.15924120000 1.0000000000 D 1 1.00 0.88445800000E-01 1.0000000000 F 2 1.00 79.419430300 0.31421868700E-01 34.382139800 -0.75029509300E-01 F 1 1.00 16.050370400 0.59051531000E-02 F 1 1.00 7.6116421000 0.99666863500 F 1 1.00 3.4730667000 1.0000000000 F 1 1.00 1.6906521000 1.0000000000 F 1 1.00 0.73148620000 1.0000000000 F 1 1.00 0.37659470000 1.0000000000 F 1 1.00 0.18159290000 1.0000000000 G 2 1.00 15.061420100 0.52150940000E-03 7.4277684000 0.99999986400 G 1 1.00 3.7475666000 1.0000000000 G 1 1.00 1.9054975000 1.0000000000 G 1 1.00 0.90612830000 1.0000000000 G 1 1.00 0.45637290000 1.0000000000 H 1 1.00 3.0414078546 1.0000000000 H 1 1.00 1.3914762540 1.0000000000 H 1 1.00 0.63661510000 1.0000000000 I 1 1.00 0.78842250000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Po 0 S 3 1.00 85.797663800 0.51330457000E-02 52.942863300 -0.33503231200E-01 32.669796000 0.17972202110 S 1 1.00 20.160063300 -0.98313334830 S 1 1.00 12.440655600 1.0000000000 S 1 1.00 7.6771494000 1.0000000000 S 1 1.00 4.7376339000 1.0000000000 S 1 1.00 2.9236624000 1.0000000000 S 1 1.00 1.8042496000 1.0000000000 S 1 1.00 1.1134458000 1.0000000000 S 1 1.00 0.68713820000 1.0000000000 S 1 1.00 0.42405390000 1.0000000000 S 1 1.00 0.26169740000 1.0000000000 S 1 1.00 0.16150230000 1.0000000000 S 1 1.00 0.99668600000E-01 1.0000000000 P 3 1.00 175.18933760 0.18740958300E-01 97.293445500 -0.85021505500E-01 54.033967800 0.28262848220 P 1 1.00 30.009368600 -0.95527025560 P 1 1.00 16.666827500 1.0000000000 P 1 1.00 9.2566632000 1.0000000000 P 1 1.00 5.1411561000 1.0000000000 P 1 1.00 2.8554284000 1.0000000000 P 1 1.00 1.5859346000 1.0000000000 P 1 1.00 0.88085040000 1.0000000000 P 1 1.00 0.48923930000 1.0000000000 P 1 1.00 0.27173280000 1.0000000000 P 1 1.00 0.15092590000 1.0000000000 P 1 1.00 0.83827400000E-01 1.0000000000 D 2 1.00 58.645340300 0.21163926420 32.569635800 -0.97734785100 D 1 1.00 18.088409900 1.0000000000 D 1 1.00 10.046045100 1.0000000000 D 1 1.00 5.5795125000 1.0000000000 D 1 1.00 3.0988669000 1.0000000000 D 1 1.00 1.7211324000 1.0000000000 D 1 1.00 0.95593740000 1.0000000000 D 1 1.00 0.53094270000 1.0000000000 D 1 1.00 0.29489540000 1.0000000000 D 1 1.00 0.16379080000 1.0000000000 D 1 1.00 0.90972800000E-01 1.0000000000 F 2 1.00 95.189976500 0.22346781400E-01 40.129569300 -0.52084722600E-01 F 1 1.00 17.518241400 -0.35176552000E-02 F 1 1.00 7.8843224000 0.99838641270 F 1 1.00 3.6407116000 1.0000000000 F 1 1.00 1.7158572000 1.0000000000 F 1 1.00 0.82077990000 1.0000000000 F 1 1.00 0.39617690000 1.0000000000 F 1 1.00 0.19180730000 1.0000000000 G 2 1.00 14.728223700 0.19397231800E-01 7.0136318000 0.12119250730 G 1 1.00 3.8310885000 -0.99243948110 G 1 1.00 1.8967687000 1.0000000000 G 1 1.00 0.80467550000 1.0000000000 G 1 1.00 0.40373420000 1.0000000000 H 1 1.00 3.2615763081 1.0000000000 H 1 1.00 1.4463181188 1.0000000000 H 1 1.00 0.64135740000 1.0000000000 I 1 1.00 0.81029110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** At 0 S 3 1.00 88.559737500 0.53788190000E-02 54.647246400 -0.33840689000E-01 33.721530800 0.17912502090 S 1 1.00 20.809073800 -0.98322942540 S 1 1.00 12.841156100 1.0000000000 S 1 1.00 7.9242989000 1.0000000000 S 1 1.00 4.8901520000 1.0000000000 S 1 1.00 3.0177835000 1.0000000000 S 1 1.00 1.8623336000 1.0000000000 S 1 1.00 1.1492909000 1.0000000000 S 1 1.00 0.70925920000 1.0000000000 S 1 1.00 0.43770540000 1.0000000000 S 1 1.00 0.27012220000 1.0000000000 S 1 1.00 0.16670150000 1.0000000000 S 1 1.00 0.10287720000 1.0000000000 P 3 1.00 179.99041200 0.63288642500E-01 99.959778200 -0.28709249400 55.514771900 0.95580983860 P 1 1.00 30.831777200 1.0000000000 P 1 1.00 17.123582900 1.0000000000 P 1 1.00 9.5103426000 1.0000000000 P 1 1.00 5.2820498000 1.0000000000 P 1 1.00 2.9336816000 1.0000000000 P 1 1.00 1.6293973000 1.0000000000 P 1 1.00 0.90499020000 1.0000000000 P 1 1.00 0.50264690000 1.0000000000 P 1 1.00 0.27917960000 1.0000000000 P 1 1.00 0.15506200000 1.0000000000 P 1 1.00 0.86124600000E-01 1.0000000000 D 2 1.00 59.994624300 0.20913459900 33.322264100 -0.97788686440 D 1 1.00 18.508109700 1.0000000000 D 1 1.00 10.280031800 1.0000000000 D 1 1.00 5.7099343000 1.0000000000 D 1 1.00 3.1715493000 1.0000000000 D 1 1.00 1.7616310000 1.0000000000 D 1 1.00 0.97850030000 1.0000000000 D 1 1.00 0.54351180000 1.0000000000 D 1 1.00 0.30189670000 1.0000000000 D 1 1.00 0.16769060000 1.0000000000 D 1 1.00 0.93144900000E-01 1.0000000000 F 2 1.00 105.79379170 0.14029438700E-01 43.620255900 -0.32391783500E-01 F 1 1.00 18.739577900 -0.25226413300E-01 F 1 1.00 8.3468845000 0.99905834430 F 1 1.00 3.8332257000 1.0000000000 F 1 1.00 1.8039219000 1.0000000000 F 1 1.00 0.86419960000 1.0000000000 F 1 1.00 0.41852680000 1.0000000000 F 1 1.00 0.20343000000 1.0000000000 G 2 1.00 15.179119600 0.14428737400E-01 7.3207832000 0.10856794710 G 1 1.00 4.0281252000 -0.89015841550 G 1 1.00 2.0008879000 -0.44229267190 G 1 1.00 1.0013932000 1.0000000000 G 1 1.00 0.50243440000 1.0000000000 H 1 1.00 3.6184985407 1.0000000000 H 1 1.00 1.5692690550 1.0000000000 H 1 1.00 0.68056000000 1.0000000000 I 1 1.00 0.83031980000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rn 0 S 3 1.00 94.758919125 0.53788190000E-02 58.472553648 -0.33840689000E-01 36.082037956 0.17912502090 S 1 1.00 22.265708966 -0.98322942540 S 1 1.00 13.740037027 1.0000000000 S 1 1.00 8.4789998230 1.0000000000 S 1 1.00 5.2324626400 1.0000000000 S 1 1.00 3.2290283450 1.0000000000 S 1 1.00 1.9926969520 1.0000000000 S 1 1.00 1.2297412630 1.0000000000 S 1 1.00 0.75890734400 1.0000000000 S 1 1.00 0.46834477800 1.0000000000 S 1 1.00 0.28903075400 1.0000000000 S 1 1.00 0.17837060500 1.0000000000 S 1 1.00 0.11007860400 1.0000000000 P 3 1.00 192.58974084 0.63288642500E-01 106.95696267 -0.28709249400 59.400805933 0.95580983860 P 1 1.00 32.990001604 1.0000000000 P 1 1.00 18.322233703 1.0000000000 P 1 1.00 10.176066582 1.0000000000 P 1 1.00 5.6517932860 1.0000000000 P 1 1.00 3.1390393120 1.0000000000 P 1 1.00 1.7434551110 1.0000000000 P 1 1.00 0.96833951400 1.0000000000 P 1 1.00 0.53783218300 1.0000000000 P 1 1.00 0.29872217200 1.0000000000 P 1 1.00 0.16591634000 1.0000000000 P 1 1.00 0.92153322000E-01 1.0000000000 D 2 1.00 64.194248001 0.20913459900 35.654822587 -0.97788686440 D 1 1.00 19.803677379 1.0000000000 D 1 1.00 10.999634026 1.0000000000 D 1 1.00 6.1096297010 1.0000000000 D 1 1.00 3.3935577510 1.0000000000 D 1 1.00 1.8849451700 1.0000000000 D 1 1.00 1.0469953210 1.0000000000 D 1 1.00 0.58155762600 1.0000000000 D 1 1.00 0.32302946900 1.0000000000 D 1 1.00 0.17942894200 1.0000000000 D 1 1.00 0.99665043000E-01 1.0000000000 F 2 1.00 113.19935712 0.14029438700E-01 46.673673813 -0.32391783500E-01 F 1 1.00 20.051348353 -0.25226413300E-01 F 1 1.00 8.9311664150 0.99905834430 F 1 1.00 4.1015514990 1.0000000000 F 1 1.00 1.9301964330 1.0000000000 F 1 1.00 0.92469357200 1.0000000000 F 1 1.00 0.44782367600 1.0000000000 F 1 1.00 0.21767010000 1.0000000000 G 2 1.00 16.241657972 0.14428737400E-01 7.8332380240 0.10856794710 G 1 1.00 4.3100939640 -0.89015841550 G 1 1.00 2.1409500530 -0.44229267190 G 1 1.00 1.0714907240 1.0000000000 G 1 1.00 0.53760480800 1.0000000000 H 1 1.00 3.8717934385 1.0000000000 H 1 1.00 1.6791178889 1.0000000000 H 1 1.00 0.72819920000 1.0000000000 I 1 1.00 0.88844218600 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ce 0 S 6 1.00 794.08890830 -0.36875760000 489.99958560 1.6782299000 302.36255880 -4.0269060000 186.58026320 7.0630590000 115.13528860 -10.577246100 71.048668500 14.980293100 S 1 1.00 43.843765100 1.0000000000 S 1 1.00 27.056014600 1.0000000000 S 1 1.00 16.696427800 1.0000000000 S 1 1.00 10.303546500 1.0000000000 S 1 1.00 6.3584756000 1.0000000000 S 1 1.00 3.9239373000 1.0000000000 S 1 1.00 2.4215507000 1.0000000000 S 1 1.00 1.4944011000 1.0000000000 S 1 1.00 0.92223710000 1.0000000000 S 1 1.00 0.56914050000 1.0000000000 S 1 1.00 0.35123480000 1.0000000000 S 1 1.00 0.21675860000 1.0000000000 S 1 1.00 0.13376910000 1.0000000000 S 1 1.00 0.82553400000E-01 1.0000000000 P 3 1.00 271.36449920 0.56451661300E-01 150.70494130 -0.26946071050 83.696825700 0.96135536380 P 1 1.00 46.483300200 1.0000000000 P 1 1.00 25.816111600 1.0000000000 P 1 1.00 14.338048700 1.0000000000 P 1 1.00 7.9633179000 1.0000000000 P 1 1.00 4.4228507000 1.0000000000 P 1 1.00 2.4564853000 1.0000000000 P 1 1.00 1.3643605000 1.0000000000 P 1 1.00 0.75778610000 1.0000000000 P 1 1.00 0.42088760000 1.0000000000 P 1 1.00 0.23376910000 1.0000000000 P 1 1.00 0.12984010000 1.0000000000 P 1 1.00 0.72115900000E-01 1.0000000000 D 1 1.00 162.53232050 1.0000000000 D 1 1.00 90.264223200 1.0000000000 D 1 1.00 50.130140800 1.0000000000 D 1 1.00 27.841262400 1.0000000000 D 1 1.00 15.462688400 1.0000000000 D 1 1.00 8.5878911000 1.0000000000 D 1 1.00 4.7697197000 1.0000000000 D 1 1.00 2.6491304000 1.0000000000 D 1 1.00 1.4713546000 1.0000000000 D 1 1.00 0.81721110000 1.0000000000 D 1 1.00 0.45389290000 1.0000000000 D 1 1.00 0.25210070000 1.0000000000 D 1 1.00 0.14002180000 1.0000000000 D 1 1.00 0.77771000000E-01 1.0000000000 F 1 1.00 95.447237000 1.0000000000 F 1 1.00 53.074197300 1.0000000000 F 1 1.00 29.549700000 1.0000000000 F 1 1.00 16.493445200 1.0000000000 F 1 1.00 9.2519067000 1.0000000000 F 1 1.00 5.1384868000 1.0000000000 F 1 1.00 2.8539347000 1.0000000000 F 1 1.00 1.5577044000 1.0000000000 F 1 1.00 0.86733240000 1.0000000000 F 1 1.00 0.48413930000 1.0000000000 F 1 1.00 0.27158900000 1.0000000000 F 1 1.00 0.15084600000 1.0000000000 F 1 1.00 0.83783000000E-01 1.0000000000 G 1 1.00 17.733093000 1.0000000000 G 1 1.00 9.1553003000 1.0000000000 G 1 1.00 4.7269678000 1.0000000000 G 1 1.00 2.4406823000 1.0000000000 G 1 1.00 1.2602452000 1.0000000000 G 1 1.00 0.65074470000 1.0000000000 G 1 1.00 0.33602740000 1.0000000000 G 1 1.00 0.17351770000 1.0000000000 G 1 1.00 0.89601400000E-01 1.0000000000 H 2 1.00 21.402313400 0.22011634410 9.8739961000 0.97547362600 H 1 1.00 4.7697232000 1.0000000000 H 1 1.00 2.2647117000 1.0000000000 H 1 1.00 1.1130530000 1.0000000000 H 1 1.00 0.53769350000 1.0000000000 H 1 1.00 0.29794330000 1.0000000000 H 1 1.00 0.10885050000 1.0000000000 I 2 1.00 35.640088700 0.32304386110 14.216179300 0.94638399380 I 1 1.00 6.1961243000 1.0000000000 I 1 1.00 2.7908661000 1.0000000000 I 1 1.00 1.2548772000 1.0000000000 I 1 1.00 0.54837380000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pr 0 S 6 1.00 784.69005340 -0.33835290000 484.19993900 1.5459595000 298.78378850 -3.7223654000 184.37189480 6.5668622000 113.77254460 -9.9626177000 70.207734800 14.592353700 S 1 1.00 43.324829300 1.0000000000 S 1 1.00 26.735779000 1.0000000000 S 1 1.00 16.498808500 1.0000000000 S 1 1.00 10.181593500 1.0000000000 S 1 1.00 6.2832165000 1.0000000000 S 1 1.00 3.8774935000 1.0000000000 S 1 1.00 2.3928891000 1.0000000000 S 1 1.00 1.4767133000 1.0000000000 S 1 1.00 0.91132150000 1.0000000000 S 1 1.00 0.56240410000 1.0000000000 S 1 1.00 0.34707760000 1.0000000000 S 1 1.00 0.21419310000 1.0000000000 S 1 1.00 0.13218580000 1.0000000000 S 1 1.00 0.81576300000E-01 1.0000000000 P 3 1.00 269.42768290 0.56830353900E-01 149.62931140 -0.26706400480 83.099454400 0.96200162590 P 1 1.00 46.151533800 1.0000000000 P 1 1.00 25.631853600 1.0000000000 P 1 1.00 14.235713400 1.0000000000 P 1 1.00 7.9064812000 1.0000000000 P 1 1.00 4.3912834000 1.0000000000 P 1 1.00 2.4389525000 1.0000000000 P 1 1.00 1.3546226000 1.0000000000 P 1 1.00 0.75237760000 1.0000000000 P 1 1.00 0.41788360000 1.0000000000 P 1 1.00 0.23210060000 1.0000000000 P 1 1.00 0.12891340000 1.0000000000 P 1 1.00 0.71601100000E-01 1.0000000000 D 1 1.00 162.63930500 1.0000000000 D 1 1.00 90.323638200 1.0000000000 D 1 1.00 50.163138200 1.0000000000 D 1 1.00 27.859588500 1.0000000000 D 1 1.00 15.472866500 1.0000000000 D 1 1.00 8.5935439000 1.0000000000 D 1 1.00 4.7728593000 1.0000000000 D 1 1.00 2.6508742000 1.0000000000 D 1 1.00 1.4723231000 1.0000000000 D 1 1.00 0.81774900000 1.0000000000 D 1 1.00 0.45419170000 1.0000000000 D 1 1.00 0.25226670000 1.0000000000 D 1 1.00 0.14011400000 1.0000000000 D 1 1.00 0.77822200000E-01 1.0000000000 F 1 1.00 95.908102600 1.0000000000 F 1 1.00 53.330465300 1.0000000000 F 1 1.00 29.692380300 1.0000000000 F 1 1.00 16.573083500 1.0000000000 F 1 1.00 9.2965794000 1.0000000000 F 1 1.00 5.1632979000 1.0000000000 F 1 1.00 2.8677149000 1.0000000000 F 1 1.00 1.5652258000 1.0000000000 F 1 1.00 0.87152030000 1.0000000000 F 1 1.00 0.48647690000 1.0000000000 F 1 1.00 0.27290040000 1.0000000000 F 1 1.00 0.15157440000 1.0000000000 F 1 1.00 0.84187500000E-01 1.0000000000 G 1 1.00 32.972129100 1.0000000000 G 1 1.00 18.144533500 1.0000000000 G 1 1.00 9.5943324000 1.0000000000 G 1 1.00 5.0230820000 1.0000000000 G 1 1.00 2.5441028000 1.0000000000 G 1 1.00 1.3632576000 1.0000000000 G 1 1.00 0.72089150000 1.0000000000 G 1 1.00 0.37743550000 1.0000000000 G 1 1.00 0.18980100000 1.0000000000 H 2 1.00 24.344324900 0.22399797080 10.791969500 0.97458961060 H 1 1.00 5.2131586000 1.0000000000 H 1 1.00 2.4560068000 1.0000000000 H 1 1.00 1.1458866000 1.0000000000 H 1 1.00 0.58768220000 1.0000000000 H 1 1.00 0.28389920000 1.0000000000 H 1 1.00 0.12457290000 1.0000000000 I 2 1.00 37.922434300 0.32889454670 15.137773400 0.94436665400 I 1 1.00 6.5597077000 1.0000000000 I 1 1.00 2.9266317000 1.0000000000 I 1 1.00 1.2865281000 1.0000000000 I 1 1.00 0.53648720000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nd 0 S 6 1.00 741.42025480 -0.27865340000 459.26174210 1.3223421000 286.09117230 -3.2239265000 177.21945080 5.7994617000 110.46719180 -8.9393167000 68.515450400 13.589012800 S 1 1.00 42.707430200 1.0000000000 S 1 1.00 26.357309500 1.0000000000 S 1 1.00 16.266812900 1.0000000000 S 1 1.00 10.039389300 1.0000000000 S 1 1.00 6.1960544000 1.0000000000 S 1 1.00 3.8240708000 1.0000000000 S 1 1.00 2.3601471000 1.0000000000 S 1 1.00 1.4566471000 1.0000000000 S 1 1.00 0.89902430000 1.0000000000 S 1 1.00 0.55486840000 1.0000000000 S 1 1.00 0.34245990000 1.0000000000 S 1 1.00 0.21136360000 1.0000000000 S 1 1.00 0.13045210000 1.0000000000 S 1 1.00 0.81319300000E-01 1.0000000000 P 3 1.00 267.40348640 0.82713537700E-01 148.50515390 -0.37843949010 82.475132400 0.92192300280 P 1 1.00 45.804799700 1.0000000000 P 1 1.00 25.439282800 1.0000000000 P 1 1.00 14.128761200 1.0000000000 P 1 1.00 7.8470802000 1.0000000000 P 1 1.00 4.3582919000 1.0000000000 P 1 1.00 2.4206288000 1.0000000000 P 1 1.00 1.3444454000 1.0000000000 P 1 1.00 0.74672500000 1.0000000000 P 1 1.00 0.41474410000 1.0000000000 P 1 1.00 0.23035680000 1.0000000000 P 1 1.00 0.12794480000 1.0000000000 P 1 1.00 0.71063200000E-01 1.0000000000 D 1 1.00 650.54481840 1.0000000000 D 1 1.00 298.48321610 1.0000000000 D 1 1.00 139.42351050 1.0000000000 D 1 1.00 66.217559200 1.0000000000 D 1 1.00 31.933664400 1.0000000000 D 1 1.00 15.615333000 1.0000000000 D 1 1.00 7.7311118000 1.0000000000 D 1 1.00 3.8695204000 1.0000000000 D 1 1.00 1.9548368000 1.0000000000 D 1 1.00 0.99516710000 1.0000000000 D 1 1.00 0.50967220000 1.0000000000 D 1 1.00 0.26215570000 1.0000000000 D 1 1.00 0.13519350000 1.0000000000 D 1 1.00 0.69779700000E-01 1.0000000000 F 1 1.00 217.55369420 1.0000000000 F 1 1.00 119.74466360 1.0000000000 F 1 1.00 61.454835400 1.0000000000 F 1 1.00 32.964676400 1.0000000000 F 1 1.00 16.840927500 1.0000000000 F 1 1.00 8.3963587000 1.0000000000 F 1 1.00 4.2481859000 1.0000000000 F 1 1.00 2.2628675000 1.0000000000 F 1 1.00 1.0976556000 1.0000000000 F 1 1.00 0.53211100000 1.0000000000 F 1 1.00 0.28777890000 1.0000000000 F 1 1.00 0.14749710000 1.0000000000 F 1 1.00 0.79888700000E-01 1.0000000000 G 1 1.00 47.703656200 1.0000000000 G 1 1.00 19.129345400 1.0000000000 G 1 1.00 10.250985000 1.0000000000 G 1 1.00 5.4389944000 1.0000000000 G 1 1.00 2.8858842000 1.0000000000 G 1 1.00 1.5312456000 1.0000000000 G 1 1.00 0.81248410000 1.0000000000 G 1 1.00 0.43110920000 1.0000000000 G 1 1.00 0.21332820000 1.0000000000 H 2 1.00 53.034527800 0.12302632710 22.088099600 0.99240340730 H 1 1.00 10.621420200 1.0000000000 H 1 1.00 5.1308677000 1.0000000000 H 1 1.00 2.3605758000 1.0000000000 H 1 1.00 1.1353834000 1.0000000000 H 1 1.00 0.57842330000 1.0000000000 H 1 1.00 0.27942690000 1.0000000000 I 2 1.00 40.176418500 0.33671001960 16.121399800 0.94160839140 I 1 1.00 6.9773521000 1.0000000000 I 1 1.00 3.0979462000 1.0000000000 I 1 1.00 1.3515068000 1.0000000000 I 1 1.00 0.52962490000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pm 0 S 6 1.00 739.44891300 -0.17948220000 458.04062380 0.94350110000 285.33049240 -2.3851741000 176.74824690 4.3957901000 110.17347370 -6.9489917000 68.333276600 11.166290200 S 1 1.00 42.593876600 1.0000000000 S 1 1.00 26.287228800 1.0000000000 S 1 1.00 16.223561500 1.0000000000 S 1 1.00 10.012695800 1.0000000000 S 1 1.00 6.1795799000 1.0000000000 S 1 1.00 3.8139031000 1.0000000000 S 1 1.00 2.3538718000 1.0000000000 S 1 1.00 1.4527741000 1.0000000000 S 1 1.00 0.89663390000 1.0000000000 S 1 1.00 0.55339310000 1.0000000000 S 1 1.00 0.34154930000 1.0000000000 S 1 1.00 0.21080160000 1.0000000000 S 1 1.00 0.13010530000 1.0000000000 S 1 1.00 0.81103100000E-01 1.0000000000 P 3 1.00 305.91761640 0.82397785700E-01 165.45136760 -0.38215544530 89.824781500 0.92041719920 P 1 1.00 48.938960400 1.0000000000 P 1 1.00 26.749614600 1.0000000000 P 1 1.00 14.664076800 1.0000000000 P 1 1.00 8.0600060000 1.0000000000 P 1 1.00 4.4404545000 1.0000000000 P 1 1.00 2.4513084000 1.0000000000 P 1 1.00 1.3555427000 1.0000000000 P 1 1.00 0.75065210000 1.0000000000 P 1 1.00 0.41614000000 1.0000000000 P 1 1.00 0.23087670000 1.0000000000 P 1 1.00 0.12815180000 1.0000000000 P 1 1.00 0.71143800000E-01 1.0000000000 D 1 1.00 626.82240240 1.0000000000 D 1 1.00 294.54274580 1.0000000000 D 1 1.00 140.20914720 1.0000000000 D 1 1.00 67.546662500 1.0000000000 D 1 1.00 32.899555400 1.0000000000 D 1 1.00 16.183725300 1.0000000000 D 1 1.00 8.0315407000 1.0000000000 D 1 1.00 4.0166850000 1.0000000000 D 1 1.00 2.0220430000 1.0000000000 D 1 1.00 1.0234388000 1.0000000000 D 1 1.00 0.52019850000 1.0000000000 D 1 1.00 0.26521140000 1.0000000000 D 1 1.00 0.13545870000 1.0000000000 D 1 1.00 0.69228600000E-01 1.0000000000 F 1 1.00 222.24933630 1.0000000000 F 1 1.00 113.04053570 1.0000000000 F 1 1.00 62.630815300 1.0000000000 F 1 1.00 33.403277800 1.0000000000 F 1 1.00 16.950831500 1.0000000000 F 1 1.00 9.0750650000 1.0000000000 F 1 1.00 4.7689651000 1.0000000000 F 1 1.00 2.4482785000 1.0000000000 F 1 1.00 1.1453492000 1.0000000000 F 1 1.00 0.54284780000 1.0000000000 F 1 1.00 0.28954380000 1.0000000000 F 1 1.00 0.14694160000 1.0000000000 F 1 1.00 0.78376000000E-01 1.0000000000 G 1 1.00 37.218658400 1.0000000000 G 1 1.00 18.609329200 1.0000000000 G 1 1.00 9.3046646000 1.0000000000 G 1 1.00 4.6523323000 1.0000000000 G 1 1.00 2.3261662000 1.0000000000 G 1 1.00 1.1630831000 1.0000000000 G 1 1.00 0.58154150000 1.0000000000 G 1 1.00 0.29077080000 1.0000000000 G 1 1.00 0.72692700000E-01 1.0000000000 H 2 1.00 60.907415900 0.12975895900 23.862487000 0.99154556760 H 1 1.00 11.103675400 1.0000000000 H 1 1.00 5.3626160000 1.0000000000 H 1 1.00 2.5899589000 1.0000000000 H 1 1.00 1.2508738000 1.0000000000 H 1 1.00 0.60413890000 1.0000000000 H 1 1.00 0.29178360000 1.0000000000 I 2 1.00 43.599212100 0.33809725550 17.627907000 0.94111117610 I 1 1.00 7.6774917000 1.0000000000 I 1 1.00 3.4364489000 1.0000000000 I 1 1.00 1.5189780000 1.0000000000 I 1 1.00 0.60310390000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sm 0 S 6 1.00 2626.3938103 0.11028700000 478.55983020 0.42701570000 283.39335170 -1.1751476000 175.53144690 2.5507316000 109.40450520 -4.4101922000 67.849828700 7.9712622000 S 1 1.00 42.288475000 1.0000000000 S 1 1.00 26.096244200 1.0000000000 S 1 1.00 16.104147800 1.0000000000 S 1 1.00 9.9380440000 1.0000000000 S 1 1.00 6.1329184000 1.0000000000 S 1 1.00 3.7847417000 1.0000000000 S 1 1.00 2.3356499000 1.0000000000 S 1 1.00 1.4413895000 1.0000000000 S 1 1.00 0.88952220000 1.0000000000 S 1 1.00 0.54895110000 1.0000000000 S 1 1.00 0.33877530000 1.0000000000 S 1 1.00 0.20906940000 1.0000000000 S 1 1.00 0.12902380000 1.0000000000 S 1 1.00 0.80421200000E-01 1.0000000000 P 3 1.00 1134.7384056 0.11477408900 539.68287240 -0.37154142420 259.08409670 0.92129467520 P 1 1.00 125.46170470 1.0000000000 P 1 1.00 61.242235200 1.0000000000 P 1 1.00 30.112994500 1.0000000000 P 1 1.00 14.904129800 1.0000000000 P 1 1.00 7.4197527000 1.0000000000 P 1 1.00 3.7125901000 1.0000000000 P 1 1.00 1.8656876000 1.0000000000 P 1 1.00 0.94089340000 1.0000000000 P 1 1.00 0.47582060000 1.0000000000 P 1 1.00 0.24110490000 1.0000000000 P 1 1.00 0.12231670000 1.0000000000 P 1 1.00 0.62078000000E-01 1.0000000000 D 1 1.00 521.37262390 1.0000000000 D 1 1.00 261.73323490 1.0000000000 D 1 1.00 131.39230630 1.0000000000 D 1 1.00 65.960110700 1.0000000000 D 1 1.00 33.112590500 1.0000000000 D 1 1.00 16.622840800 1.0000000000 D 1 1.00 8.3448321000 1.0000000000 D 1 1.00 4.1891913000 1.0000000000 D 1 1.00 2.1030180000 1.0000000000 D 1 1.00 1.0557375000 1.0000000000 D 1 1.00 0.52999160000 1.0000000000 D 1 1.00 0.26606160000 1.0000000000 D 1 1.00 0.13356580000 1.0000000000 D 1 1.00 0.67051500000E-01 1.0000000000 F 1 1.00 59.463561700 1.0000000000 F 1 1.00 32.850901800 1.0000000000 F 1 1.00 17.969567700 1.0000000000 F 1 1.00 9.9280326000 1.0000000000 F 1 1.00 5.4445097000 1.0000000000 F 1 1.00 3.0121940000 1.0000000000 F 1 1.00 1.6315710000 1.0000000000 F 1 1.00 0.86300750000 1.0000000000 F 1 1.00 0.47686820000 1.0000000000 F 1 1.00 0.26349750000 1.0000000000 F 1 1.00 0.14415740000 1.0000000000 F 1 1.00 0.79656400000E-01 1.0000000000 F 1 1.00 0.44016600000E-01 1.0000000000 G 1 1.00 43.177375800 1.0000000000 G 1 1.00 21.932933100 1.0000000000 G 1 1.00 11.943083500 1.0000000000 G 1 1.00 6.4390928000 1.0000000000 G 1 1.00 3.4716900000 1.0000000000 G 1 1.00 1.8718173000 1.0000000000 G 1 1.00 0.98471950000 1.0000000000 G 1 1.00 0.51381760000 1.0000000000 G 1 1.00 0.27703810000 1.0000000000 H 2 1.00 65.631674900 0.14560987660 25.824781900 0.98934208640 H 1 1.00 11.894106500 1.0000000000 H 1 1.00 5.7443616000 1.0000000000 H 1 1.00 2.7743288000 1.0000000000 H 1 1.00 1.3399190000 1.0000000000 H 1 1.00 0.64714540000 1.0000000000 H 1 1.00 0.31255470000 1.0000000000 I 2 1.00 46.625748000 0.33473854970 20.076585500 0.94231104380 I 1 1.00 8.9050721000 1.0000000000 I 1 1.00 4.0367079000 1.0000000000 I 1 1.00 1.8543116000 1.0000000000 I 1 1.00 0.85561250000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Eu 0 S 6 1.00 2382.4959793 0.10409240000 453.67985920 0.30660770000 282.58690560 -0.74905570000 175.03194100 1.5073810000 109.09317520 -2.5821814000 67.656749900 5.2700913000 S 1 1.00 42.168135700 1.0000000000 S 1 1.00 26.021982700 1.0000000000 S 1 1.00 16.058320500 1.0000000000 S 1 1.00 9.9097636000 1.0000000000 S 1 1.00 6.1154661000 1.0000000000 S 1 1.00 3.7739715000 1.0000000000 S 1 1.00 2.3290034000 1.0000000000 S 1 1.00 1.4372878000 1.0000000000 S 1 1.00 0.88699090000 1.0000000000 S 1 1.00 0.54738900000 1.0000000000 S 1 1.00 0.33781120000 1.0000000000 S 1 1.00 0.20847450000 1.0000000000 S 1 1.00 0.12865670000 1.0000000000 S 1 1.00 0.80192400000E-01 1.0000000000 P 3 1.00 1038.9758352 0.11342736450 512.27853560 -0.37020556190 253.20844950 0.92199895600 P 1 1.00 125.44061780 1.0000000000 P 1 1.00 62.273344100 1.0000000000 P 1 1.00 30.973175600 1.0000000000 P 1 1.00 15.431348100 1.0000000000 P 1 1.00 7.6996538000 1.0000000000 P 1 1.00 3.8468208000 1.0000000000 P 1 1.00 1.9240220000 1.0000000000 P 1 1.00 0.96318350000 1.0000000000 P 1 1.00 0.48251670000 1.0000000000 P 1 1.00 0.24184280000 1.0000000000 P 1 1.00 0.12125070000 1.0000000000 P 1 1.00 0.60796600000E-01 1.0000000000 D 1 1.00 562.77351780 1.0000000000 D 1 1.00 280.51127250 1.0000000000 D 1 1.00 139.81929130 1.0000000000 D 1 1.00 69.692168500 1.0000000000 D 1 1.00 34.737691400 1.0000000000 D 1 1.00 17.314821200 1.0000000000 D 1 1.00 8.6304838000 1.0000000000 D 1 1.00 4.3018210000 1.0000000000 D 1 1.00 2.1442212000 1.0000000000 D 1 1.00 1.0687765000 1.0000000000 D 1 1.00 0.53272640000 1.0000000000 D 1 1.00 0.26553490000 1.0000000000 D 1 1.00 0.13235460000 1.0000000000 D 1 1.00 0.65971500000E-01 1.0000000000 F 1 1.00 233.62802100 1.0000000000 F 1 1.00 118.03111730 1.0000000000 F 1 1.00 65.416830400 1.0000000000 F 1 1.00 34.384547700 1.0000000000 F 1 1.00 18.343282900 1.0000000000 F 1 1.00 9.2186665000 1.0000000000 F 1 1.00 4.7604306000 1.0000000000 F 1 1.00 2.4263345000 1.0000000000 F 1 1.00 1.1864750000 1.0000000000 F 1 1.00 0.55404430000 1.0000000000 F 1 1.00 0.29558360000 1.0000000000 F 1 1.00 0.14855560000 1.0000000000 F 1 1.00 0.79254900000E-01 1.0000000000 G 1 1.00 48.817189600 1.0000000000 G 1 1.00 24.581878700 1.0000000000 G 1 1.00 12.733340600 1.0000000000 G 1 1.00 6.8542762000 1.0000000000 G 1 1.00 3.6896816000 1.0000000000 G 1 1.00 1.9861976000 1.0000000000 G 1 1.00 1.0445252000 1.0000000000 G 1 1.00 0.54758470000 1.0000000000 G 1 1.00 0.29477650000 1.0000000000 H 2 1.00 69.076442200 0.15422710790 27.282321200 0.98803542410 H 1 1.00 12.534049900 1.0000000000 H 1 1.00 6.0534278000 1.0000000000 H 1 1.00 2.9235972000 1.0000000000 H 1 1.00 1.4120112000 1.0000000000 H 1 1.00 0.68196400000 1.0000000000 H 1 1.00 0.32937120000 1.0000000000 I 2 1.00 50.806516400 0.31738448750 22.230215200 0.94829694040 I 1 1.00 9.9640046000 1.0000000000 I 1 1.00 4.5452459000 1.0000000000 I 1 1.00 2.0956851000 1.0000000000 I 1 1.00 0.96973740000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Gd 0 S 6 1.00 821.11438460 2.5549050000 506.67589480 -5.1375167000 312.65295840 6.3490431000 192.93020760 -5.0708966000 119.05372390 2.3294081000 73.466690000 2.3332829000 S 1 1.00 45.335913700 1.0000000000 S 1 1.00 27.976820500 1.0000000000 S 1 1.00 17.264662600 1.0000000000 S 1 1.00 10.654210300 1.0000000000 S 1 1.00 6.5748756000 1.0000000000 S 1 1.00 4.0574819000 1.0000000000 S 1 1.00 2.5039640000 1.0000000000 S 1 1.00 1.5452605000 1.0000000000 S 1 1.00 0.95362390000 1.0000000000 S 1 1.00 0.58851020000 1.0000000000 S 1 1.00 0.36318850000 1.0000000000 S 1 1.00 0.22413560000 1.0000000000 S 1 1.00 0.13832170000 1.0000000000 S 1 1.00 0.85363000000E-01 1.0000000000 P 3 1.00 837.42484120 0.87562056500E-01 411.94176760 -0.26905283180 208.13813110 0.95913683070 P 1 1.00 115.05671500 1.0000000000 P 1 1.00 59.152493000 1.0000000000 P 1 1.00 31.574314300 1.0000000000 P 1 1.00 16.068731600 1.0000000000 P 1 1.00 8.0073103000 1.0000000000 P 1 1.00 3.9828689000 1.0000000000 P 1 1.00 1.9975346000 1.0000000000 P 1 1.00 1.0030523000 1.0000000000 P 1 1.00 0.50415750000 1.0000000000 P 1 1.00 0.25357390000 1.0000000000 P 1 1.00 0.13146370000 1.0000000000 P 1 1.00 0.66157700000E-01 1.0000000000 D 1 1.00 567.21014580 1.0000000000 D 1 1.00 283.77118760 1.0000000000 D 1 1.00 141.97110680 1.0000000000 D 1 1.00 71.029435200 1.0000000000 D 1 1.00 35.537169700 1.0000000000 D 1 1.00 17.780040900 1.0000000000 D 1 1.00 8.8958505000 1.0000000000 D 1 1.00 4.4508848000 1.0000000000 D 1 1.00 2.2269413000 1.0000000000 D 1 1.00 1.1142279000 1.0000000000 D 1 1.00 0.55749580000 1.0000000000 D 1 1.00 0.27893990000 1.0000000000 D 1 1.00 0.13956640000 1.0000000000 D 1 1.00 0.69831500000E-01 1.0000000000 F 1 1.00 239.69386480 1.0000000000 F 1 1.00 126.65841290 1.0000000000 F 1 1.00 67.180271900 1.0000000000 F 1 1.00 35.409915700 1.0000000000 F 1 1.00 18.755411100 1.0000000000 F 1 1.00 9.4520704000 1.0000000000 F 1 1.00 4.8832463000 1.0000000000 F 1 1.00 2.4610351000 1.0000000000 F 1 1.00 1.1758287000 1.0000000000 F 1 1.00 0.58017890000 1.0000000000 F 1 1.00 0.30731640000 1.0000000000 F 1 1.00 0.15488300000 1.0000000000 F 1 1.00 0.82040600000E-01 1.0000000000 G 1 1.00 72.272621500 1.0000000000 G 1 1.00 38.011272800 1.0000000000 G 1 1.00 20.230603800 1.0000000000 G 1 1.00 10.383464300 1.0000000000 G 1 1.00 5.1917322000 1.0000000000 G 1 1.00 2.6218247000 1.0000000000 G 1 1.00 1.2850822000 1.0000000000 G 1 1.00 0.60139210000 1.0000000000 G 1 1.00 0.32007680000 1.0000000000 H 2 1.00 93.895904700 0.20115531560 45.345981800 0.97955935960 H 1 1.00 21.454187400 1.0000000000 H 1 1.00 10.576712400 1.0000000000 H 1 1.00 5.1081879000 1.0000000000 H 1 1.00 2.2883637000 1.0000000000 H 1 1.00 1.0298662000 1.0000000000 H 1 1.00 0.49739910000 1.0000000000 I 2 1.00 59.454350900 0.29184761030 25.615466900 0.95646483070 I 1 1.00 11.694581600 1.0000000000 I 1 1.00 5.4888453000 1.0000000000 I 1 1.00 2.5783253000 1.0000000000 I 1 1.00 1.0779655000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tb 0 S 6 1.00 1337.4369549 2.8139870000 763.00739890 -3.8021871000 438.87805940 4.1682060000 254.41470290 -1.9862342000 148.57403000 -0.91352630000 87.369708700 5.4421784000 S 1 1.00 51.713870100 1.0000000000 S 1 1.00 30.795580100 1.0000000000 S 1 1.00 18.442013100 1.0000000000 S 1 1.00 11.101120500 1.0000000000 S 1 1.00 6.7136804000 1.0000000000 S 1 1.00 4.0774039000 1.0000000000 S 1 1.00 2.4855771000 1.0000000000 S 1 1.00 1.5201276000 1.0000000000 S 1 1.00 0.93224260000 1.0000000000 S 1 1.00 0.57300560000 1.0000000000 S 1 1.00 0.35282010000 1.0000000000 S 1 1.00 0.21751780000 1.0000000000 S 1 1.00 0.13420380000 1.0000000000 S 1 1.00 0.82821700000E-01 1.0000000000 P 3 1.00 1233.3165311 0.15821808260 595.42646650 -0.34728465160 288.85355640 0.92431618460 P 1 1.00 140.75524920 1.0000000000 P 1 1.00 68.869653300 1.0000000000 P 1 1.00 33.822422600 1.0000000000 P 1 1.00 16.665958600 1.0000000000 P 1 1.00 8.2364154000 1.0000000000 P 1 1.00 4.0809440000 1.0000000000 P 1 1.00 2.0264143000 1.0000000000 P 1 1.00 1.0080238000 1.0000000000 P 1 1.00 0.50213090000 1.0000000000 P 1 1.00 0.25037720000 1.0000000000 P 1 1.00 0.12492000000 1.0000000000 P 1 1.00 0.62338400000E-01 1.0000000000 D 1 1.00 621.79959670 1.0000000000 D 1 1.00 308.27781590 1.0000000000 D 1 1.00 152.84364220 1.0000000000 D 1 1.00 75.781744200 1.0000000000 D 1 1.00 37.574462500 1.0000000000 D 1 1.00 18.630768200 1.0000000000 D 1 1.00 9.2379882000 1.0000000000 D 1 1.00 4.5806968000 1.0000000000 D 1 1.00 2.2713917000 1.0000000000 D 1 1.00 1.1263094000 1.0000000000 D 1 1.00 0.55850550000 1.0000000000 D 1 1.00 0.27694910000 1.0000000000 D 1 1.00 0.13733280000 1.0000000000 D 1 1.00 0.68100300000E-01 1.0000000000 F 1 1.00 251.10091290 1.0000000000 F 1 1.00 127.03980660 1.0000000000 F 1 1.00 70.125934400 1.0000000000 F 1 1.00 36.751311600 1.0000000000 F 1 1.00 19.548208100 1.0000000000 F 1 1.00 9.7953139000 1.0000000000 F 1 1.00 5.0158269000 1.0000000000 F 1 1.00 2.5362778000 1.0000000000 F 1 1.00 1.2136279000 1.0000000000 F 1 1.00 0.55626490000 1.0000000000 F 1 1.00 0.29154400000 1.0000000000 F 1 1.00 0.15508200000 1.0000000000 F 1 1.00 0.77712500000E-01 1.0000000000 G 1 1.00 72.402296000 1.0000000000 G 1 1.00 38.411535200 1.0000000000 G 1 1.00 20.854511100 1.0000000000 G 1 1.00 10.531528000 1.0000000000 G 1 1.00 5.2657640000 1.0000000000 G 1 1.00 2.6403646000 1.0000000000 G 1 1.00 1.3164410000 1.0000000000 G 1 1.00 0.65822050000 1.0000000000 G 1 1.00 0.26371770000 1.0000000000 H 2 1.00 91.547098500 0.27938334230 44.211652000 0.96017964360 H 1 1.00 21.352006000 1.0000000000 H 1 1.00 10.312135900 1.0000000000 H 1 1.00 5.0388269000 1.0000000000 H 1 1.00 2.4053895000 1.0000000000 H 1 1.00 1.1617393000 1.0000000000 H 1 1.00 0.52262510000 1.0000000000 I 2 1.00 61.397085700 0.30021534160 26.422257900 0.95387145290 I 1 1.00 11.987227800 1.0000000000 I 1 1.00 5.5760074000 1.0000000000 I 1 1.00 2.5916414000 1.0000000000 I 1 1.00 1.0585365000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Dy 0 S 6 1.00 1158.7438813 3.2203626000 677.30449880 -5.3618584000 398.16876260 6.5121899000 235.34671730 -5.0896606000 139.82205040 2.6167459000 83.471167100 1.6515272000 S 1 1.00 50.055908800 1.0000000000 S 1 1.00 30.143600400 1.0000000000 S 1 1.00 18.222875400 1.0000000000 S 1 1.00 11.055544600 1.0000000000 S 1 1.00 6.7288796000 1.0000000000 S 1 1.00 4.1073459000 1.0000000000 S 1 1.00 2.5135700000 1.0000000000 S 1 1.00 1.5416508000 1.0000000000 S 1 1.00 0.94732620000 1.0000000000 S 1 1.00 0.58302060000 1.0000000000 S 1 1.00 0.35924500000 1.0000000000 S 1 1.00 0.22154970000 1.0000000000 S 1 1.00 0.13670230000 1.0000000000 S 1 1.00 0.84363700000E-01 1.0000000000 P 3 1.00 562.67735220 0.51484168640 271.14400670 0.59561910720 133.26960760 -0.61658407130 P 1 1.00 66.729591600 1.0000000000 P 1 1.00 33.993380200 1.0000000000 P 1 1.00 17.593760400 1.0000000000 P 1 1.00 9.2380505000 1.0000000000 P 1 1.00 4.9135915000 1.0000000000 P 1 1.00 2.6431852000 1.0000000000 P 1 1.00 1.4356693000 1.0000000000 P 1 1.00 0.78604350000 1.0000000000 P 1 1.00 0.43306530000 1.0000000000 P 1 1.00 0.23966770000 1.0000000000 P 1 1.00 0.13299630000 1.0000000000 P 1 1.00 0.73868900000E-01 1.0000000000 D 1 1.00 652.93553900 1.0000000000 D 1 1.00 322.45341110 1.0000000000 D 1 1.00 159.24686580 1.0000000000 D 1 1.00 78.646867900 1.0000000000 D 1 1.00 38.841675800 1.0000000000 D 1 1.00 19.183146600 1.0000000000 D 1 1.00 9.4742853000 1.0000000000 D 1 1.00 4.6792600000 1.0000000000 D 1 1.00 2.3110607000 1.0000000000 D 1 1.00 1.1414276000 1.0000000000 D 1 1.00 0.56375140000 1.0000000000 D 1 1.00 0.27843790000 1.0000000000 D 1 1.00 0.13752140000 1.0000000000 D 1 1.00 0.67922300000E-01 1.0000000000 F 1 1.00 260.35721810 1.0000000000 F 1 1.00 129.97448570 1.0000000000 F 1 1.00 71.582321300 1.0000000000 F 1 1.00 37.563803500 1.0000000000 F 1 1.00 19.907063900 1.0000000000 F 1 1.00 9.9385301000 1.0000000000 F 1 1.00 5.0460174000 1.0000000000 F 1 1.00 2.5216145000 1.0000000000 F 1 1.00 1.2150095000 1.0000000000 F 1 1.00 0.55339290000 1.0000000000 F 1 1.00 0.29041940000 1.0000000000 F 1 1.00 0.15391690000 1.0000000000 F 1 1.00 0.76845700000E-01 1.0000000000 G 1 1.00 85.094915500 1.0000000000 G 1 1.00 42.547457800 1.0000000000 G 1 1.00 21.486466000 1.0000000000 G 1 1.00 10.743233000 1.0000000000 G 1 1.00 5.4643608000 1.0000000000 G 1 1.00 2.7111573000 1.0000000000 G 1 1.00 1.3400566000 1.0000000000 G 1 1.00 0.64196100000 1.0000000000 G 1 1.00 0.32098050000 1.0000000000 H 2 1.00 97.596866200 0.21858226670 47.133319900 0.97581852450 H 1 1.00 22.425388300 1.0000000000 H 1 1.00 10.993599600 1.0000000000 H 1 1.00 5.3095301000 1.0000000000 H 1 1.00 2.3896911000 1.0000000000 H 1 1.00 1.1064829000 1.0000000000 H 1 1.00 0.53440300000 1.0000000000 I 2 1.00 65.881567400 0.29660088840 28.522683200 0.95500152510 I 1 1.00 13.009158700 1.0000000000 I 1 1.00 6.0925623000 1.0000000000 I 1 1.00 2.8535747000 1.0000000000 I 1 1.00 1.2002682000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ho 0 S 6 1.00 797.22262140 0.49946090000 491.93327090 -1.2317245000 303.55577220 1.9867130000 187.31656480 -2.7395431000 115.58964700 3.7772626000 71.329047800 -3.9750465000 S 1 1.00 44.016785800 1.0000000000 S 1 1.00 27.162785800 1.0000000000 S 1 1.00 16.762317000 1.0000000000 S 1 1.00 10.344207400 1.0000000000 S 1 1.00 6.3835680000 1.0000000000 S 1 1.00 3.9394223000 1.0000000000 S 1 1.00 2.4311068000 1.0000000000 S 1 1.00 1.5002985000 1.0000000000 S 1 1.00 0.92587660000 1.0000000000 S 1 1.00 0.57138650000 1.0000000000 S 1 1.00 0.35262090000 1.0000000000 S 1 1.00 0.21761400000 1.0000000000 S 1 1.00 0.13429700000 1.0000000000 S 1 1.00 0.82879200000E-01 1.0000000000 P 3 1.00 272.89091800 0.35370214100E-01 151.57175080 -0.28157308070 84.188832300 0.95888766190 P 1 1.00 46.762441300 1.0000000000 P 1 1.00 25.974415000 1.0000000000 P 1 1.00 14.427786900 1.0000000000 P 1 1.00 8.0141681000 1.0000000000 P 1 1.00 4.4516540000 1.0000000000 P 1 1.00 2.4727944000 1.0000000000 P 1 1.00 1.3735919000 1.0000000000 P 1 1.00 0.76300950000 1.0000000000 P 1 1.00 0.42384220000 1.0000000000 P 1 1.00 0.23543970000 1.0000000000 P 1 1.00 0.13078450000 1.0000000000 P 1 1.00 0.72649600000E-01 1.0000000000 D 1 1.00 184.51854170 1.0000000000 D 1 1.00 70.217219300 1.0000000000 D 1 1.00 38.193802900 1.0000000000 D 1 1.00 20.411614700 1.0000000000 D 1 1.00 10.647291300 1.0000000000 D 1 1.00 5.6375082000 1.0000000000 D 1 1.00 2.9983640000 1.0000000000 D 1 1.00 1.6009157000 1.0000000000 D 1 1.00 0.85760070000 1.0000000000 D 1 1.00 0.46065670000 1.0000000000 D 1 1.00 0.24796260000 1.0000000000 D 1 1.00 0.13367520000 1.0000000000 D 1 1.00 0.72129000000E-01 1.0000000000 D 1 1.00 0.39320700000E-01 1.0000000000 F 1 1.00 155.89035170 1.0000000000 F 1 1.00 65.476476000 1.0000000000 F 1 1.00 36.062097200 1.0000000000 F 1 1.00 19.861538900 1.0000000000 F 1 1.00 10.830778800 1.0000000000 F 1 1.00 5.8769952000 1.0000000000 F 1 1.00 3.2208395000 1.0000000000 F 1 1.00 1.7564274000 1.0000000000 F 1 1.00 0.93894720000 1.0000000000 F 1 1.00 0.51717830000 1.0000000000 F 1 1.00 0.28485940000 1.0000000000 F 1 1.00 0.15534610000 1.0000000000 F 1 1.00 0.85564200000E-01 1.0000000000 G 1 1.00 87.132151800 1.0000000000 G 1 1.00 42.989559100 1.0000000000 G 1 1.00 21.361496700 1.0000000000 G 1 1.00 10.927673000 1.0000000000 G 1 1.00 5.6461389000 1.0000000000 G 1 1.00 2.8314986000 1.0000000000 G 1 1.00 1.3706607000 1.0000000000 G 1 1.00 0.60984290000 1.0000000000 G 1 1.00 0.33501790000 1.0000000000 H 2 1.00 99.047932600 0.25021048810 47.834096300 0.96819146430 H 1 1.00 22.908300600 1.0000000000 H 1 1.00 11.157052000 1.0000000000 H 1 1.00 5.3884720000 1.0000000000 H 1 1.00 2.6024731000 1.0000000000 H 1 1.00 1.2569255000 1.0000000000 H 1 1.00 0.56747850000 1.0000000000 I 2 1.00 63.818796700 0.32030579140 28.228376200 0.94731420340 I 1 1.00 12.617891200 1.0000000000 I 1 1.00 5.6829912000 1.0000000000 I 1 1.00 2.5713003000 1.0000000000 I 1 1.00 1.1651787000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Er 0 S 6 1.00 798.11363220 0.31515620000 492.48307700 -0.94173550000 303.89503940 1.8441483000 187.52591800 -3.0973093000 115.71883500 4.9576946000 71.408768300 -6.6112310000 S 1 1.00 44.065980800 1.0000000000 S 1 1.00 27.193144100 1.0000000000 S 1 1.00 16.781051300 1.0000000000 S 1 1.00 10.355768500 1.0000000000 S 1 1.00 6.3907026000 1.0000000000 S 1 1.00 3.9438252000 1.0000000000 S 1 1.00 2.4338239000 1.0000000000 S 1 1.00 1.5019753000 1.0000000000 S 1 1.00 0.92691140000 1.0000000000 S 1 1.00 0.57202510000 1.0000000000 S 1 1.00 0.35301500000 1.0000000000 S 1 1.00 0.21785720000 1.0000000000 S 1 1.00 0.13444710000 1.0000000000 S 1 1.00 0.82971900000E-01 1.0000000000 P 3 1.00 273.07469080 0.37450938800E-01 151.65471300 -0.27548929360 84.224299300 0.96057434710 P 1 1.00 46.776246900 1.0000000000 P 1 1.00 25.978809700 1.0000000000 P 1 1.00 14.428409800 1.0000000000 P 1 1.00 8.0135043000 1.0000000000 P 1 1.00 4.4507244000 1.0000000000 P 1 1.00 2.4719665000 1.0000000000 P 1 1.00 1.3729590000 1.0000000000 P 1 1.00 0.76256190000 1.0000000000 P 1 1.00 0.42354010000 1.0000000000 P 1 1.00 0.23524230000 1.0000000000 P 1 1.00 0.13065840000 1.0000000000 P 1 1.00 0.72570300000E-01 1.0000000000 D 1 1.00 223.86130800 1.0000000000 D 1 1.00 121.89680000 1.0000000000 D 1 1.00 66.313029900 1.0000000000 D 1 1.00 35.984952300 1.0000000000 D 1 1.00 19.820837400 1.0000000000 D 1 1.00 10.712407200 1.0000000000 D 1 1.00 5.7216764000 1.0000000000 D 1 1.00 3.0894925000 1.0000000000 D 1 1.00 1.6682162000 1.0000000000 D 1 1.00 0.90077980000 1.0000000000 D 1 1.00 0.48639130000 1.0000000000 D 1 1.00 0.26263560000 1.0000000000 D 1 1.00 0.14181480000 1.0000000000 D 1 1.00 0.76575500000E-01 1.0000000000 F 1 1.00 212.24498140 1.0000000000 F 1 1.00 65.994523000 1.0000000000 F 1 1.00 36.321129200 1.0000000000 F 1 1.00 19.989508000 1.0000000000 F 1 1.00 10.892444200 1.0000000000 F 1 1.00 5.8766367000 1.0000000000 F 1 1.00 3.2342716000 1.0000000000 F 1 1.00 1.7623979000 1.0000000000 F 1 1.00 0.94141030000 1.0000000000 F 1 1.00 0.51813180000 1.0000000000 F 1 1.00 0.28516180000 1.0000000000 F 1 1.00 0.15538940000 1.0000000000 F 1 1.00 0.85521100000E-01 1.0000000000 G 1 1.00 95.769673100 1.0000000000 G 1 1.00 44.597958800 1.0000000000 G 1 1.00 22.521969000 1.0000000000 G 1 1.00 11.260984500 1.0000000000 G 1 1.00 5.6867971000 1.0000000000 G 1 1.00 2.8100526000 1.0000000000 G 1 1.00 1.3644131000 1.0000000000 G 1 1.00 0.63510550000 1.0000000000 G 1 1.00 0.32814440000 1.0000000000 H 2 1.00 98.421537000 0.27130405840 47.531585500 0.96249369240 H 1 1.00 22.955367100 1.0000000000 H 1 1.00 11.086493000 1.0000000000 H 1 1.00 5.3543944000 1.0000000000 H 1 1.00 2.5860146000 1.0000000000 H 1 1.00 1.2489765000 1.0000000000 H 1 1.00 0.60322370000 1.0000000000 I 2 1.00 64.087990400 0.31063603230 28.686408800 0.95052893460 I 1 1.00 12.941561600 1.0000000000 I 1 1.00 5.8715139000 1.0000000000 I 1 1.00 2.6729568000 1.0000000000 I 1 1.00 1.2182256000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tm 0 S 6 1.00 795.06518630 0.19062090000 490.60200650 -0.68502840000 302.73429290 1.5086747000 186.80965080 -2.8990215000 115.27683950 5.3122504000 71.136017900 -7.9291409000 S 1 1.00 43.897668000 1.0000000000 S 1 1.00 27.089278200 1.0000000000 S 1 1.00 16.716955000 1.0000000000 S 1 1.00 10.316214000 1.0000000000 S 1 1.00 6.3662929000 1.0000000000 S 1 1.00 3.9287615000 1.0000000000 S 1 1.00 2.4245278000 1.0000000000 S 1 1.00 1.4962384000 1.0000000000 S 1 1.00 0.92337100000 1.0000000000 S 1 1.00 0.56984020000 1.0000000000 S 1 1.00 0.35166660000 1.0000000000 S 1 1.00 0.21702510000 1.0000000000 S 1 1.00 0.13393350000 1.0000000000 S 1 1.00 0.82654900000E-01 1.0000000000 P 3 1.00 271.64834100 0.34315572400E-01 150.86257570 -0.27402249090 83.784370900 0.96111087600 P 1 1.00 46.531920800 1.0000000000 P 1 1.00 25.843114700 1.0000000000 P 1 1.00 14.353046000 1.0000000000 P 1 1.00 7.9716474000 1.0000000000 P 1 1.00 4.4274769000 1.0000000000 P 1 1.00 2.4590547000 1.0000000000 P 1 1.00 1.3657876000 1.0000000000 P 1 1.00 0.75857880000 1.0000000000 P 1 1.00 0.42132780000 1.0000000000 P 1 1.00 0.23401360000 1.0000000000 P 1 1.00 0.12997590000 1.0000000000 P 1 1.00 0.72191300000E-01 1.0000000000 D 1 1.00 226.79416570 1.0000000000 D 1 1.00 122.43580290 1.0000000000 D 1 1.00 67.887773600 1.0000000000 D 1 1.00 36.736245100 1.0000000000 D 1 1.00 20.178121100 1.0000000000 D 1 1.00 10.890397500 1.0000000000 D 1 1.00 5.7924392000 1.0000000000 D 1 1.00 3.1190268000 1.0000000000 D 1 1.00 1.6795010000 1.0000000000 D 1 1.00 0.90436610000 1.0000000000 D 1 1.00 0.48697940000 1.0000000000 D 1 1.00 0.26222760000 1.0000000000 D 1 1.00 0.14120410000 1.0000000000 D 1 1.00 0.76035500000E-01 1.0000000000 F 1 1.00 208.72200340 1.0000000000 F 1 1.00 68.227565000 1.0000000000 F 1 1.00 37.579603500 1.0000000000 F 1 1.00 20.818169900 1.0000000000 F 1 1.00 11.257810500 1.0000000000 F 1 1.00 6.0696168000 1.0000000000 F 1 1.00 3.2984639000 1.0000000000 F 1 1.00 1.7868197000 1.0000000000 F 1 1.00 0.93982540000 1.0000000000 F 1 1.00 0.51459100000 1.0000000000 F 1 1.00 0.28463120000 1.0000000000 F 1 1.00 0.15435420000 1.0000000000 F 1 1.00 0.85391800000E-01 1.0000000000 G 1 1.00 103.03068850 1.0000000000 G 1 1.00 45.231871700 1.0000000000 G 1 1.00 22.795515200 1.0000000000 G 1 1.00 11.511735000 1.0000000000 G 1 1.00 5.7558675000 1.0000000000 G 1 1.00 2.8170655000 1.0000000000 G 1 1.00 1.3610063000 1.0000000000 G 1 1.00 0.63930290000 1.0000000000 G 1 1.00 0.33207110000 1.0000000000 H 2 1.00 109.08536800 0.25246478930 48.859567200 0.96760608210 H 1 1.00 23.596715500 1.0000000000 H 1 1.00 11.510200000 1.0000000000 H 1 1.00 5.5590303000 1.0000000000 H 1 1.00 2.6848477000 1.0000000000 H 1 1.00 1.2967102000 1.0000000000 H 1 1.00 0.51796960000 1.0000000000 I 2 1.00 68.221028500 0.31596754500 30.449443000 0.94876999870 I 1 1.00 13.698021200 1.0000000000 I 1 1.00 6.1971768000 1.0000000000 I 1 1.00 2.8132684000 1.0000000000 I 1 1.00 1.2785665000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Yb 0 S 6 1.00 791.89033950 0.96009700000E-01 488.64293920 -0.49205960000 301.52541720 1.2919503000 186.06368430 -2.8475112000 114.81651710 5.7231417000 70.851958300 -9.6864798000 S 1 1.00 43.722376300 1.0000000000 S 1 1.00 26.981105500 1.0000000000 S 1 1.00 16.650201000 1.0000000000 S 1 1.00 10.275019400 1.0000000000 S 1 1.00 6.3408711000 1.0000000000 S 1 1.00 3.9130732000 1.0000000000 S 1 1.00 2.4148462000 1.0000000000 S 1 1.00 1.4902636000 1.0000000000 S 1 1.00 0.91968380000 1.0000000000 S 1 1.00 0.56756470000 1.0000000000 S 1 1.00 0.35026230000 1.0000000000 S 1 1.00 0.21615850000 1.0000000000 S 1 1.00 0.13339870000 1.0000000000 S 1 1.00 0.82324900000E-01 1.0000000000 P 3 1.00 270.31410080 0.26194066100E-01 150.12159230 -0.27061324990 83.372851900 0.96233172030 P 1 1.00 46.303372500 1.0000000000 P 1 1.00 25.716182500 1.0000000000 P 1 1.00 14.282548900 1.0000000000 P 1 1.00 7.9324935000 1.0000000000 P 1 1.00 4.4057307000 1.0000000000 P 1 1.00 2.4469767000 1.0000000000 P 1 1.00 1.3590794000 1.0000000000 P 1 1.00 0.75485290000 1.0000000000 P 1 1.00 0.41925840000 1.0000000000 P 1 1.00 0.23286420000 1.0000000000 P 1 1.00 0.12933750000 1.0000000000 P 1 1.00 0.71836700000E-01 1.0000000000 D 1 1.00 253.19199230 1.0000000000 D 1 1.00 135.52786130 1.0000000000 D 1 1.00 72.546183000 1.0000000000 D 1 1.00 38.833566000 1.0000000000 D 1 1.00 20.787681800 1.0000000000 D 1 1.00 11.127825100 1.0000000000 D 1 1.00 5.9568865000 1.0000000000 D 1 1.00 3.1888384000 1.0000000000 D 1 1.00 1.7070618000 1.0000000000 D 1 1.00 0.91383720000 1.0000000000 D 1 1.00 0.48920480000 1.0000000000 D 1 1.00 0.26188710000 1.0000000000 D 1 1.00 0.14019690000 1.0000000000 D 1 1.00 0.75052200000E-01 1.0000000000 F 1 1.00 211.35580460 1.0000000000 F 1 1.00 70.195621300 1.0000000000 F 1 1.00 38.657267100 1.0000000000 F 1 1.00 21.190797100 1.0000000000 F 1 1.00 11.367266700 1.0000000000 F 1 1.00 6.1807962000 1.0000000000 F 1 1.00 3.2978581000 1.0000000000 F 1 1.00 1.7822676000 1.0000000000 F 1 1.00 0.92714590000 1.0000000000 F 1 1.00 0.51273670000 1.0000000000 F 1 1.00 0.28381050000 1.0000000000 F 1 1.00 0.15408860000 1.0000000000 F 1 1.00 0.85356900000E-01 1.0000000000 G 1 1.00 120.97638770 1.0000000000 G 1 1.00 51.200000000 1.0000000000 G 1 1.00 25.600000000 1.0000000000 G 1 1.00 12.800000000 1.0000000000 G 1 1.00 6.4000000000 1.0000000000 G 1 1.00 3.1064866000 1.0000000000 G 1 1.00 1.4739018000 1.0000000000 G 1 1.00 0.66044330000 1.0000000000 G 1 1.00 0.33022170000 1.0000000000 H 2 1.00 106.80955860 0.26856198000 50.725973300 0.96326240600 H 1 1.00 24.214159700 1.0000000000 H 1 1.00 11.607327000 1.0000000000 H 1 1.00 5.5823732000 1.0000000000 H 1 1.00 2.6910725000 1.0000000000 H 1 1.00 1.2991073000 1.0000000000 H 1 1.00 0.62743570000 1.0000000000 I 2 1.00 68.614521100 0.30955322350 30.870690200 0.95088211770 I 1 1.00 13.970403400 1.0000000000 I 1 1.00 6.3487675000 1.0000000000 I 1 1.00 2.8924395000 1.0000000000 I 1 1.00 1.3188778000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Lu 0 S 6 1.00 872.39228480 -0.16642200000E-01 538.31737670 -0.22089740000 332.17787180 0.88909580000 204.97853620 -2.3187360000 126.48852840 4.9077035000 78.054622800 -8.3660496000 S 1 1.00 48.167103200 1.0000000000 S 1 1.00 29.723949300 1.0000000000 S 1 1.00 18.342826200 1.0000000000 S 1 1.00 11.319556700 1.0000000000 S 1 1.00 6.9854710000 1.0000000000 S 1 1.00 4.3108682000 1.0000000000 S 1 1.00 2.6603345000 1.0000000000 S 1 1.00 1.6417607000 1.0000000000 S 1 1.00 1.0131769000 1.0000000000 S 1 1.00 0.62526220000 1.0000000000 S 1 1.00 0.38586930000 1.0000000000 S 1 1.00 0.23813270000 1.0000000000 S 1 1.00 0.14695980000 1.0000000000 S 1 1.00 0.90693900000E-01 1.0000000000 P 3 1.00 291.31183650 0.50065789500E-01 161.78289110 -0.26818954290 89.849173700 0.96206433560 P 1 1.00 49.900173300 1.0000000000 P 1 1.00 27.713790500 1.0000000000 P 1 1.00 15.392003400 1.0000000000 P 1 1.00 8.5486819000 1.0000000000 P 1 1.00 4.7479636000 1.0000000000 P 1 1.00 2.6370555000 1.0000000000 P 1 1.00 1.4646513000 1.0000000000 P 1 1.00 0.81348910000 1.0000000000 P 1 1.00 0.45182600000 1.0000000000 P 1 1.00 0.25095280000 1.0000000000 P 1 1.00 0.13938430000 1.0000000000 P 1 1.00 0.77416900000E-01 1.0000000000 D 1 1.00 176.91423300 1.0000000000 D 1 1.00 98.268271200 1.0000000000 D 1 1.00 54.584736800 1.0000000000 D 1 1.00 30.320464400 1.0000000000 D 1 1.00 16.842500100 1.0000000000 D 1 1.00 9.3558384000 1.0000000000 D 1 1.00 5.1971310000 1.0000000000 D 1 1.00 2.8870133000 1.0000000000 D 1 1.00 1.6037528000 1.0000000000 D 1 1.00 0.89090000000 1.0000000000 D 1 1.00 0.49490600000 1.0000000000 D 1 1.00 0.27492740000 1.0000000000 D 1 1.00 0.15272650000 1.0000000000 D 1 1.00 0.84842000000E-01 1.0000000000 F 1 1.00 219.43362890 1.0000000000 F 1 1.00 72.466301500 1.0000000000 F 1 1.00 37.703926000 1.0000000000 F 1 1.00 20.483471100 1.0000000000 F 1 1.00 11.290483600 1.0000000000 F 1 1.00 6.2146190000 1.0000000000 F 1 1.00 3.2977829000 1.0000000000 F 1 1.00 1.8004884000 1.0000000000 F 1 1.00 0.97420500000 1.0000000000 F 1 1.00 0.54023240000 1.0000000000 F 1 1.00 0.30207330000 1.0000000000 F 1 1.00 0.16756870000 1.0000000000 F 1 1.00 0.93017300000E-01 1.0000000000 G 1 1.00 127.11231300 1.0000000000 G 1 1.00 52.712398600 1.0000000000 G 1 1.00 26.356199300 1.0000000000 G 1 1.00 13.178099600 1.0000000000 G 1 1.00 6.5890498000 1.0000000000 G 1 1.00 3.3274701000 1.0000000000 G 1 1.00 1.6309529000 1.0000000000 G 1 1.00 0.68310580000 1.0000000000 G 1 1.00 0.34155290000 1.0000000000 H 2 1.00 112.15613060 0.26937924130 52.149785700 0.96303417610 H 1 1.00 24.527649900 1.0000000000 H 1 1.00 11.645863700 1.0000000000 H 1 1.00 5.5707428000 1.0000000000 H 1 1.00 2.6790036000 1.0000000000 H 1 1.00 1.2925005000 1.0000000000 H 1 1.00 0.62424470000 1.0000000000 I 2 1.00 77.088581600 0.29548673740 34.984890600 0.95534684170 I 1 1.00 16.091272400 1.0000000000 I 1 1.00 7.4731765000 1.0000000000 I 1 1.00 3.4911038000 1.0000000000 I 1 1.00 1.6340719000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** libint-2.3.0-beta.3/lib/basis/def2-qzvp.g94000066400000000000000000002543131303576675600201130ustar00rootroot00000000000000! Def2-QZVP EMSL Basis Set Exchange Library 2/01/15 6:51 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). ! **** H 0 S 4 1.00 190.6916900 0.70815167E-03 28.6055320 0.54678827E-02 6.5095943 0.27966605E-01 1.8412455 0.10764538 S 1 1.00 0.59853725 1.0000000 S 1 1.00 0.21397624 1.0000000 S 1 1.00 0.80316286E-01 1.0000000 P 1 1.00 2.29200000 1.0000000 P 1 1.00 0.83800000 1.0000000 P 1 1.00 0.29200000 1.0000000 D 1 1.00 2.06200000 1.0000000 D 1 1.00 0.66200000 1.0000000 F 1 1.00 1.39700000 1.0000000 **** He 0 S 5 1.00 1144.6470809 0.35861578618E-03 171.64596667 0.27725434466E-02 39.066056254 0.14241892216E-01 11.051401989 0.55457352277E-01 3.5725574473 0.16170511810 S 1 1.00 1.2429415962 1.0000000 S 1 1.00 0.44807668730 1.0000000 S 1 1.00 0.16411579128 1.0000000 P 1 1.00 5.99400000 1.0000000 P 1 1.00 1.74500000 1.0000000 P 1 1.00 0.56000000 1.0000000 D 1 1.00 4.29900000 1.0000000 D 1 1.00 1.22300000 1.0000000 F 1 1.00 2.68000000 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0.73950000000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-qzvpd.g94000066400000000000000000002621601303576675600202560ustar00rootroot00000000000000! Def2-QZVPD EMSL Basis Set Exchange Library 2/01/15 6:54 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: Dmitrij Rappoport and F. Furche, Property-optimized Gaussian basis sets for molecular response calculations, J. Chem. Phys. 133, 134105 (2010). ! **** H 0 S 4 1.00 190.69169000 0.70815167000E-03 28.605532000 0.54678827000E-02 6.5095943000 0.27966605000E-01 1.8412455000 0.10764538000 S 1 1.00 0.59853725000 1.0000000 S 1 1.00 0.21397624000 1.0000000 S 1 1.00 0.80316286000E-01 1.0000000 P 1 1.00 2.2920000000 1.0000000 P 1 1.00 0.83800000000 1.0000000 P 1 1.00 0.29200000000 1.0000000 P 1 1.00 0.84063199228E-01 1.0000000 D 1 1.00 2.0620000000 1.0000000 D 1 1.00 0.66200000000 1.0000000 F 1 1.00 1.3970000000 1.0000000 **** He 0 S 5 1.00 1144.6470809 0.35861578618E-03 171.64596667 0.27725434466E-02 39.066056254 0.14241892216E-01 11.051401989 0.55457352277E-01 3.5725574473 0.16170511810 S 1 1.00 1.2429415962 1.0000000 S 1 1.00 0.44807668730 1.0000000 S 1 1.00 0.16411579128 1.0000000 P 1 1.00 5.9940000000 1.0000000 P 1 1.00 1.7450000000 1.0000000 P 1 1.00 0.56000000000 1.0000000 P 1 1.00 0.16298923122 1.0000000 D 1 1.00 4.2990000000 1.0000000 D 1 1.00 1.2230000000 1.0000000 F 1 1.00 2.6800000000 1.0000000 **** 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12.483003929 0.22358036310 5.8864623136 0.33574682762 2.7519131105 0.34554856483 D 1 1.00 1.2500769617 1.0000000 D 1 1.00 0.51172841843 1.0000000 D 1 1.00 0.20000000000 1.0000000 D 1 1.00 0.65822945067E-01 1.0000000 F 1 1.00 0.28400000000 1.0000000 F 1 1.00 0.70970000000 1.0000000 G 1 1.00 0.57300000000 1.0000000 **** Br 0 S 11 1.00 10629044.2640000 0.59322104325E-05 1591918.2739000 0.46118980689E-04 362333.9843700 0.24244612378E-03 102643.1114100 0.10231422748E-02 33489.8466680 0.37121984175E-02 12091.2471900 0.11978107933E-01 4716.1908789 0.34682692842E-01 1956.1598080 0.89068331264E-01 853.08595848 0.19330124567 387.96633666 0.32071144956 182.85156613 0.32996797574 S 4 1.00 3240.4086421 0.65905194070E-02 1000.4631935 0.68439609656E-01 383.37301682 0.34495478668 166.03929698 0.82315542085 S 1 1.00 87.919906994 1.0000000 S 1 1.00 35.675840068 1.0000000 S 1 1.00 17.543657842 1.0000000 S 1 1.00 8.4473660433 1.0000000 S 1 1.00 3.9666180616 1.0000000 S 1 1.00 1.8356815987 1.0000000 S 1 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0.34872040582 D 1 1.00 1.4393591843 1.0000000 D 1 1.00 0.59350441438 1.0000000 D 1 1.00 0.23000000000 1.0000000 D 1 1.00 0.76665512897E-01 1.0000000 F 1 1.00 0.34070000000 1.0000000 F 1 1.00 0.82570000000 1.0000000 G 1 1.00 0.64910000000 1.0000000 **** Kr 0 S 11 1.00 11713823.0080000 0.56915790360E-05 1755253.3979000 0.44214471278E-04 399717.4192400 0.23227813842E-03 113285.7926000 0.97973661050E-03 36977.2052930 0.35537627541E-02 13355.0365800 0.11468673282E-01 5210.9012988 0.33241627469E-01 2162.1137020 0.85620725674E-01 943.29291023 0.18708766876 429.20724331 0.31497583326 202.40720840 0.33406191042 S 4 1.00 3260.4985521 0.73091509287E-02 1011.1069716 0.74040355445E-01 392.44359273 0.35414962222 173.21702132 0.80188286115 S 1 1.00 96.619988467 1.0000000 S 1 1.00 38.158284867 1.0000000 S 1 1.00 18.959517570 1.0000000 S 1 1.00 9.2505996199 1.0000000 S 1 1.00 4.3486517621 1.0000000 S 1 1.00 2.0380324209 1.0000000 S 1 1.00 0.69110152540 1.0000000 S 1 1.00 0.33506065143 1.0000000 S 1 1.00 0.14074441124 1.0000000 S 1 1.00 0.56272458649E-01 1.0000000 P 10 1.00 28609.3357670 0.60526369543E-04 6773.1236364 0.53786288403E-03 2199.8011079 0.30935356550E-02 841.50201590 0.13514318412E-01 356.92110288 0.47090086910E-01 162.71174351 0.12960370449 78.004264994 0.26607435646 38.682579997 0.36775851233 19.589158685 0.27406903542 9.7990863417 0.78773352304E-01 P 5 1.00 261.37786869 -0.16397212361E-02 100.09932146 -0.12034797573E-01 44.012139363 -0.34891485263E-01 10.854010739 0.25212650561 5.4351930182 0.57400781830 P 1 1.00 2.7062805542 1.0000000 P 1 1.00 1.3195633408 1.0000000 P 1 1.00 0.58004455967 1.0000000 P 1 1.00 0.24329976264 1.0000000 P 1 1.00 0.96823725087E-01 1.0000000 P 1 1.00 0.26906848533E-01 1.0000000 D 7 1.00 665.35057386 0.59588702935E-03 200.17995366 0.54594260457E-02 77.545085570 0.27980992479E-01 33.677854345 0.94119165910E-01 15.624928334 0.21825215619 7.4427867423 0.33739971242 3.5336073535 0.35141418853 D 1 1.00 1.6363725142 1.0000000 D 1 1.00 0.67845684728 1.0000000 D 1 1.00 0.27000000000 1.0000000 D 1 1.00 0.90067366867E-01 1.0000000 F 1 1.00 0.41300000000 1.0000000 F 1 1.00 0.95570000000 1.0000000 G 1 1.00 0.73950000000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-qzvpp-c.g94000066400000000000000000002717361303576675600205230ustar00rootroot00000000000000def2-QZVPP C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 S 1 1.00 45.3144 1.0 S 1 1.00 6.149 1.0 S 1 1.00 1.68393 1.0 S 1 1.00 0.957278 1.0 S 1 1.00 0.4168 1.0 S 1 1.00 0.21261 1.0 P 1 1.00 3.22865328 1.00000000 P 1 1.00 1.22856824 1.00000000 P 1 1.00 0.51629315 1.00000000 P 1 1.00 0.22450816 1.00000000 D 1 1.00 2.77818064 1.00000000 D 1 1.00 1.01771006 1.00000000 D 1 1.00 0.52759834 1.00000000 F 1 1.00 1.89643296 1.00000000 F 1 1.00 0.67193094 1.00000000 G 1 1.00 2.13088265 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** He 0 S 1 1.00 73.1306 1.0 S 1 1.00 16.2161 1.0 S 1 1.00 5.3589 1.0 S 1 1.00 2.10351 1.0 S 1 1.00 0.800137 1.0 S 1 1.00 0.406207 1.0 P 1 1.00 8.6905135631 1.0 P 1 1.00 2.5796767548 1.0 P 1 1.00 1.1943303704 1.0 P 1 1.00 0.71278867940 1.0 D 1 1.00 7.2944834617 1.0 D 1 1.00 4.3632208275 1.0 D 1 1.00 1.7345900404 1.0 F 1 1.00 4.3507069127 1.0 F 1 1.00 2.7082979618 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Li 0 S 1 1.00 108.617 1.0 S 1 1.00 22.5397 1.0 S 1 1.00 8.37025 1.0 S 1 1.00 3.78446 1.0 S 1 1.00 2.43213 1.0 S 1 1.00 0.983859 1.0 S 1 1.00 0.445969 1.0 S 1 1.00 0.163467 1.0 S 1 1.00 0.074577 1.0 P 1 1.00 13.7984 1.0 P 1 1.00 4.7962 1.0 P 1 1.00 2.39853 1.0 P 1 1.00 0.446998 1.0 P 1 1.00 0.256322 1.0 P 1 1.00 0.109607 1.0 P 1 1.00 0.0559299 1.0 D 1 1.00 2.0614 1.0 D 1 1.00 0.722639 1.0 D 1 1.00 0.271506 1.0 D 1 1.00 0.125992 1.0 D 1 1.00 0.0602193 1.0 F 1 1.00 0.994707 1.0 F 1 1.00 0.325262 1.0 F 1 1.00 0.186448 1.0 F 1 1.00 0.0639636 1.0 G 1 1.00 0.663344 1.0 G 1 1.00 0.207545 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Be 0 S 1 1.00 176.628 1.0 S 1 1.00 39.6977 1.0 S 1 1.00 11.056 1.0 S 1 1.00 5.34933 1.0 S 1 1.00 2.22641 1.0 S 1 1.00 1.10326 1.0 S 1 1.00 0.388735 1.0 S 1 1.00 0.182593 1.0 S 1 1.00 0.0955477 1.0 P 1 1.00 21.9362 1.0 P 1 1.00 9.17346 1.0 P 1 1.00 3.03509 1.0 P 1 1.00 0.702228 1.0 P 1 1.00 0.33018 1.0 P 1 1.00 0.179826 1.0 P 1 1.00 0.0961955 1.0 D 1 1.00 2.39961 1.0 D 1 1.00 1.09198 1.0 D 1 1.00 0.470667 1.0 D 1 1.00 0.19337 1.0 D 1 1.00 0.104236 1.0 F 1 1.00 1.52696 1.0 F 1 1.00 0.406414 1.0 F 1 1.00 0.143921 1.0 F 1 1.00 0.0579176 1.0 G 1 1.00 0.389438 1.0 G 1 1.00 0.151419 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** B 0 S 1 1.00 252.54 1.0 S 1 1.00 57.1851 1.0 S 1 1.00 18.2486 1.0 S 1 1.00 7.67715 1.0 S 1 1.00 3.91872 1.0 S 1 1.00 1.74456 1.0 S 1 1.00 0.704034 1.0 S 1 1.00 0.323573 1.0 S 1 1.00 0.163085 1.0 P 1 1.00 37.0411 1.0 P 1 1.00 10.4481 1.0 P 1 1.00 5.04018 1.0 P 1 1.00 2.24762 1.0 P 1 1.00 1.06158 1.0 P 1 1.00 0.509525 1.0 P 1 1.00 0.261888 1.0 P 1 1.00 0.135744 1.0 D 1 1.00 14.9067 1.0 D 1 1.00 5.86893 1.0 D 1 1.00 2.63244 1.0 D 1 1.00 1.386 1.0 D 1 1.00 0.742048 1.0 D 1 1.00 0.506888 1.0 D 1 1.00 0.245784 1.0 F 1 1.00 4.29775693 1.00000000 F 1 1.00 1.75710885 1.00000000 F 1 1.00 1.09073089 1.00000000 F 1 1.00 0.47390324 1.00000000 F 1 1.00 0.21274953 1.00000000 G 1 1.00 1.70494610 1.00000000 G 1 1.00 0.87447217 1.00000000 G 1 1.00 0.47441651 1.00000000 H 1 1.00 0.96144483 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** C 0 S 1 1.00 202.295 1.0 S 1 1.00 51.3313 1.0 S 1 1.00 18.6563 1.0 S 1 1.00 9.75702 1.0 S 1 1.00 2.08742 1.0 S 1 1.00 1.36406 1.0 S 1 1.00 0.755212 1.0 S 1 1.00 0.393118 1.0 S 1 1.00 0.238355 1.0 P 1 1.00 55.2284 1.0 P 1 1.00 14.0178 1.0 P 1 1.00 6.12745 1.0 P 1 1.00 3.21501 1.0 P 1 1.00 1.52354 1.0 P 1 1.00 0.803065 1.0 P 1 1.00 0.39891 1.0 P 1 1.00 0.211955 1.0 D 1 1.00 17.1539 1.0 D 1 1.00 6.5149 1.0 D 1 1.00 3.39514 1.0 D 1 1.00 1.78273 1.0 D 1 1.00 1.02913 1.0 D 1 1.00 0.522022 1.0 D 1 1.00 0.320372 1.0 F 1 1.00 5.44841115 1.00000000 F 1 1.00 2.26301396 1.00000000 F 1 1.00 1.73897844 1.00000000 F 1 1.00 0.72979487 1.00000000 F 1 1.00 0.34863256 1.00000000 G 1 1.00 2.81277615 1.00000000 G 1 1.00 1.34955758 1.00000000 G 1 1.00 0.71325674 1.00000000 H 1 1.00 1.48693611 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** N 0 S 1 1.00 270.16 1.0 S 1 1.00 65.5655 1.0 S 1 1.00 26.1581 1.0 S 1 1.00 12.1539 1.0 S 1 1.00 2.93899 1.0 S 1 1.00 1.74277 1.0 S 1 1.00 0.970756 1.0 S 1 1.00 0.431318 1.0 S 1 1.00 0.265722 1.0 P 1 1.00 75.0137 1.0 P 1 1.00 20.646 1.0 P 1 1.00 8.50289 1.0 P 1 1.00 3.51896 1.0 P 1 1.00 2.17404 1.0 P 1 1.00 0.852831 1.0 P 1 1.00 0.453657 1.0 P 1 1.00 0.323403 1.0 D 1 1.00 21.1146 1.0 D 1 1.00 7.10001 1.0 D 1 1.00 3.57592 1.0 D 1 1.00 2.04643 1.0 D 1 1.00 1.25245 1.0 D 1 1.00 0.631629 1.0 D 1 1.00 0.311297 1.0 F 1 1.00 8.47976509 1.00000000 F 1 1.00 3.61735700 1.00000000 F 1 1.00 2.49535994 1.00000000 F 1 1.00 1.03313399 1.00000000 F 1 1.00 0.48153351 1.00000000 G 1 1.00 4.18508470 1.00000000 G 1 1.00 1.92553488 1.00000000 G 1 1.00 0.97077363 1.00000000 H 1 1.00 2.12819152 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** O 0 S 1 1.00 343.426 1.0 S 1 1.00 83.0000 1.0 S 1 1.00 31.1738 1.0 S 1 1.00 16.5047 1.0 S 1 1.00 3.64359 1.0 S 1 1.00 2.37441 1.0 S 1 1.00 1.12253 1.0 S 1 1.00 0.547973 1.0 S 1 1.00 0.251004 1.0 P 1 1.00 80.3893 1.0 P 1 1.00 25.6196 1.0 P 1 1.00 12.2932 1.0 P 1 1.00 5.4589 1.0 P 1 1.00 2.81808 1.0 P 1 1.00 1.46718 1.0 P 1 1.00 0.683773 1.0 P 1 1.00 0.393259 1.0 D 1 1.00 25.6482 1.0 D 1 1.00 9.6675 1.0 D 1 1.00 4.75277 1.0 D 1 1.00 2.44981 1.0 D 1 1.00 1.35546 1.0 D 1 1.00 0.739093 1.0 D 1 1.00 0.292764 1.0 F 1 1.00 10.502388090 1.0000000000 F 1 1.00 4.4495593000 1.0000000000 F 1 1.00 2.9580200500 1.0000000000 F 1 1.00 1.3208390600 1.0000000000 F 1 1.00 0.73872352000 1.0000000000 G 1 1.00 4.9476228900 1.0000000000 G 1 1.00 2.5401950000 1.0000000000 G 1 1.00 1.2595085000 1.0000000000 H 1 1.00 2.7655405000 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** F 0 S 1 1.00 418.432 1.0 S 1 1.00 95.5845 1.0 S 1 1.00 41.1759 1.0 S 1 1.00 16.6447 1.0 S 1 1.00 4.57422 1.0 S 1 1.00 2.94621 1.0 S 1 1.00 1.45854 1.0 S 1 1.00 0.634386 1.0 S 1 1.00 0.318111 1.0 P 1 1.00 115.414 1.0 P 1 1.00 32.5643 1.0 P 1 1.00 16.5132 1.0 P 1 1.00 5.86894 1.0 P 1 1.00 3.49302 1.0 P 1 1.00 1.84889 1.0 P 1 1.00 0.873951 1.0 P 1 1.00 0.49419 1.0 D 1 1.00 32.628 1.0 D 1 1.00 12.9438 1.0 D 1 1.00 5.69488 1.0 D 1 1.00 3.04114 1.0 D 1 1.00 1.57021 1.0 D 1 1.00 0.896962 1.0 D 1 1.00 0.371101 1.0 F 1 1.00 13.81218602 1.00000000 F 1 1.00 5.97240449 1.00000000 F 1 1.00 4.03403023 1.00000000 F 1 1.00 1.82257243 1.00000000 F 1 1.00 1.01943846 1.00000000 G 1 1.00 6.49041837 1.00000000 G 1 1.00 3.35788336 1.00000000 G 1 1.00 1.74360625 1.00000000 H 1 1.00 3.56949324 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ne 0 S 1 1.00 522.238 1.0 S 1 1.00 110 1.0 S 1 1.00 55.2844 1.0 S 1 1.00 19.0692 1.0 S 1 1.00 6.02475 1.0 S 1 1.00 3.27601 1.0 S 1 1.00 1.4991 1.0 S 1 1.00 0.70479 1.0 S 1 1.00 0.335473 1.0 P 1 1.00 136.169 1.0 P 1 1.00 39.5257 1.0 P 1 1.00 21.0177 1.0 P 1 1.00 7.20186 1.0 P 1 1.00 3.91497 1.0 P 1 1.00 2.11148 1.0 P 1 1.00 1.07553 1.0 P 1 1.00 0.611671 1.0 D 1 1.00 38.1967 1.0 D 1 1.00 16.0637 1.0 D 1 1.00 6.74951 1.0 D 1 1.00 3.70209 1.0 D 1 1.00 1.87989 1.0 D 1 1.00 0.937028 1.0 D 1 1.00 0.41005 1.0 F 1 1.00 13.3090 1.0 F 1 1.00 6.59876 1.0 F 1 1.00 3.04656 1.0 F 1 1.00 2.09380 1.0 F 1 1.00 1.03607 1.0 G 1 1.00 8.28581 1.0 G 1 1.00 4.24027 1.0 G 1 1.00 2.29250 1.0 H 1 1.00 4.49231 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Na 0 S 1 1.00 738.39 1.0 S 1 1.00 166.761 1.0 S 1 1.00 49.463 1.0 S 1 1.00 18.323 1.0 S 1 1.00 9.83347 1.0 S 1 1.00 5.87447 1.0 S 1 1.00 3.4427 1.0 S 1 1.00 1.8293 1.0 S 1 1.00 0.781755 1.0 S 1 1.00 0.339646 1.0 S 1 1.00 0.118288 1.0 S 1 1.00 0.0640725 1.0 P 1 1.00 181.74 1.0 P 1 1.00 45.8852 1.0 P 1 1.00 21.0425 1.0 P 1 1.00 8.01555 1.0 P 1 1.00 4.61047 1.0 P 1 1.00 2.14048 1.0 P 1 1.00 1.11195 1.0 P 1 1.00 0.336434 1.0 P 1 1.00 0.150055 1.0 P 1 1.00 0.0817262 1.0 P 1 1.00 0.044641 1.0 D 1 1.00 30.021 1.0 D 1 1.00 9.71681 1.0 D 1 1.00 6.13239 1.0 D 1 1.00 3.3252 1.0 D 1 1.00 1.99145 1.0 D 1 1.00 0.721653 1.0 D 1 1.00 0.257478 1.0 D 1 1.00 0.12914 1.0 D 1 1.00 0.0514874 1.0 F 1 1.00 15.226 1.0 F 1 1.00 6.74318 1.0 F 1 1.00 3.46466 1.0 F 1 1.00 1.88231 1.0 F 1 1.00 0.617616 1.0 F 1 1.00 0.177537 1.0 F 1 1.00 0.0585559 1.0 G 1 1.00 7.69868 1.0 G 1 1.00 4.19351 1.0 G 1 1.00 0.307837 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mg 0 S 1 1.00 847.92 1.0 S 1 1.00 190.646 1.0 S 1 1.00 62.4785 1.0 S 1 1.00 23.5105 1.0 S 1 1.00 11.3349 1.0 S 1 1.00 5.88574 1.0 S 1 1.00 2.89591 1.0 S 1 1.00 1.22478 1.0 S 1 1.00 0.677426 1.0 S 1 1.00 0.255638 1.0 S 1 1.00 0.115581 1.0 S 1 1.00 0.0665549 1.0 P 1 1.00 217 1.0 P 1 1.00 45.651 1.0 P 1 1.00 28.9324 1.0 P 1 1.00 11.4273 1.0 P 1 1.00 6.8076 1.0 P 1 1.00 2.85786 1.0 P 1 1.00 1.39901 1.0 P 1 1.00 0.44558 1.0 P 1 1.00 0.27134 1.0 P 1 1.00 0.120765 1.0 P 1 1.00 0.0704855 1.0 D 1 1.00 32.1791 1.0 D 1 1.00 10.7925 1.0 D 1 1.00 6.76157 1.0 D 1 1.00 3.64327 1.0 D 1 1.00 1.419 1.0 D 1 1.00 0.745457 1.0 D 1 1.00 0.270482 1.0 D 1 1.00 0.106304 1.0 F 1 1.00 15.2848 1.0 F 1 1.00 8.05694 1.0 F 1 1.00 3.66197 1.0 F 1 1.00 1.54283 1.0 F 1 1.00 0.240775 1.0 F 1 1.00 0.117844 1.0 G 1 1.00 13.0351 1.0 G 1 1.00 7.15191 1.0 G 1 1.00 0.226548 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Al 0 S 1 1.00 514.142 1.0 S 1 1.00 84.7064 1.0 S 1 1.00 38.1251 1.0 S 1 1.00 12.7635 1.0 S 1 1.00 6.98275 1.0 S 1 1.00 4.66906 1.0 S 1 1.00 2.58291 1.0 S 1 1.00 1.29414 1.0 S 1 1.00 0.70775 1.0 S 1 1.00 0.408036 1.0 S 1 1.00 0.195363 1.0 S 1 1.00 0.10948 1.0 P 1 1.00 118.186 1.0 P 1 1.00 53.4555 1.0 P 1 1.00 17.48 1.0 P 1 1.00 8.69473 1.0 P 1 1.00 3.52063 1.0 P 1 1.00 1.905 1.0 P 1 1.00 0.703777 1.0 P 1 1.00 0.417816 1.0 P 1 1.00 0.198282 1.0 P 1 1.00 0.112349 1.0 D 1 1.00 44.5845 1.0 D 1 1.00 14.2529 1.0 D 1 1.00 6.06864 1.0 D 1 1.00 3.14237 1.0 D 1 1.00 1.68081 1.0 D 1 1.00 0.868475 1.0 D 1 1.00 0.53183 1.0 D 1 1.00 0.285361 1.0 D 1 1.00 0.148121 1.0 F 1 1.00 7.3610672305 1.0000000000 F 1 1.00 3.2758038625 1.0000000000 F 1 1.00 1.2976173270 1.0000000000 F 1 1.00 0.52986045044 1.0000000000 F 1 1.00 0.28997998755 1.0000000000 F 1 1.00 0.16935910681 1.0000000000 G 1 1.00 1.7549118072 1.0000000000 G 1 1.00 0.51785875173 1.0000000000 G 1 1.00 0.24524831749 1.0000000000 H 1 1.00 0.50872988782 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Si 0 S 1 1.00 602.823 1.0 S 1 1.00 98.2115 1.0 S 1 1.00 40.3073 1.0 S 1 1.00 17.5636 1.0 S 1 1.00 9.66097 1.0 S 1 1.00 4.60646 1.0 S 1 1.00 2.38665 1.0 S 1 1.00 1.23617 1.0 S 1 1.00 0.640279 1.0 S 1 1.00 0.34884 1.0 S 1 1.00 0.190057 1.0 S 1 1.00 0.0982451 1.0 P 1 1.00 154.869 1.0 P 1 1.00 62.2401 1.0 P 1 1.00 20.6955 1.0 P 1 1.00 11.3206 1.0 P 1 1.00 4.41448 1.0 P 1 1.00 2.56705 1.0 P 1 1.00 1.00406 1.0 P 1 1.00 0.550577 1.0 P 1 1.00 0.279655 1.0 P 1 1.00 0.161823 1.0 D 1 1.00 58.3159 1.0 D 1 1.00 17.5216 1.0 D 1 1.00 5.89371 1.0 D 1 1.00 3.4548 1.0 D 1 1.00 1.84813 1.0 D 1 1.00 0.825157 1.0 D 1 1.00 0.470194 1.0 D 1 1.00 0.265297 1.0 D 1 1.00 0.134632 1.0 F 1 1.00 8.9160731813 1.0000000000 F 1 1.00 3.9621389114 1.0000000000 F 1 1.00 1.8790600476 1.0000000000 F 1 1.00 0.70709129617 1.0000000000 F 1 1.00 0.40315442038 1.0000000000 F 1 1.00 0.21501555354 1.0000000000 G 1 1.00 2.3109706984 1.0000000000 G 1 1.00 0.70626472074 1.0000000000 G 1 1.00 0.35792288122 1.0000000000 H 1 1.00 0.66825252207 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** P 0 S 1 1.00 709.717 1.0 S 1 1.00 119.028 1.0 S 1 1.00 47.8985 1.0 S 1 1.00 20.3003 1.0 S 1 1.00 11.1411 1.0 S 1 1.00 6.2822 1.0 S 1 1.00 3.08083 1.0 S 1 1.00 1.65509 1.0 S 1 1.00 0.818259 1.0 S 1 1.00 0.465623 1.0 S 1 1.00 0.245894 1.0 S 1 1.00 0.112357 1.0 P 1 1.00 212.307 1.0 P 1 1.00 66.729 1.0 P 1 1.00 25.5738 1.0 P 1 1.00 13.5865 1.0 P 1 1.00 5.48752 1.0 P 1 1.00 3.29618 1.0 P 1 1.00 1.20941 1.0 P 1 1.00 0.714618 1.0 P 1 1.00 0.367094 1.0 P 1 1.00 0.192385 1.0 D 1 1.00 73.1696 1.0 D 1 1.00 21.8523 1.0 D 1 1.00 7.61802 1.0 D 1 1.00 4.05461 1.0 D 1 1.00 2.04461 1.0 D 1 1.00 1.03888 1.0 D 1 1.00 0.681465 1.0 D 1 1.00 0.269996 1.0 D 1 1.00 0.160355 1.0 F 1 1.00 10.645240710 1.0000000000 F 1 1.00 4.8706854590 1.0000000000 F 1 1.00 2.2670917997 1.0000000000 F 1 1.00 0.95282944287 1.0000000000 F 1 1.00 0.51941752050 1.0000000000 F 1 1.00 0.27674131065 1.0000000000 G 1 1.00 2.9314734121 1.0000000000 G 1 1.00 0.93612719454 1.0000000000 G 1 1.00 0.47911263123 1.0000000000 H 1 1.00 0.87573835694 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** S 0 S 1 1.00 816.228 1.0 S 1 1.00 138.981 1.0 S 1 1.00 52.45 1.0 S 1 1.00 26.4209 1.0 S 1 1.00 13.7017 1.0 S 1 1.00 6.90973 1.0 S 1 1.00 3.23509 1.0 S 1 1.00 1.71319 1.0 S 1 1.00 1.035 1.0 S 1 1.00 0.609319 1.0 S 1 1.00 0.301607 1.0 S 1 1.00 0.129721 1.0 P 1 1.00 252.772 1.0 P 1 1.00 78.1022 1.0 P 1 1.00 28.5103 1.0 P 1 1.00 15.672 1.0 P 1 1.00 7.33444 1.0 P 1 1.00 3.78143 1.0 P 1 1.00 1.82918 1.0 P 1 1.00 0.884826 1.0 P 1 1.00 0.534862 1.0 P 1 1.00 0.264969 1.0 D 1 1.00 90.3963 1.0 D 1 1.00 27.5466 1.0 D 1 1.00 9.69772 1.0 D 1 1.00 4.94977 1.0 D 1 1.00 2.51535 1.0 D 1 1.00 1.30138 1.0 D 1 1.00 0.768901 1.0 D 1 1.00 0.374111 1.0 D 1 1.00 0.174905 1.0 F 1 1.00 12.276131605 1.0000000000 F 1 1.00 5.0246237407 1.0000000000 F 1 1.00 2.3432991679 1.0000000000 F 1 1.00 1.2647947272 1.0000000000 F 1 1.00 0.73122191804 1.0000000000 F 1 1.00 0.36086017232 1.0000000000 G 1 1.00 3.4634661735 1.0000000000 G 1 1.00 1.1867413008 1.0000000000 G 1 1.00 0.57655948880 1.0000000000 H 1 1.00 1.0179355003 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Cl 0 S 1 1.00 926.611 1.0 S 1 1.00 172.466 1.0 S 1 1.00 58.3118 1.0 S 1 1.00 28.2606 1.0 S 1 1.00 16.19 1.0 S 1 1.00 8.17366 1.0 S 1 1.00 3.90482 1.0 S 1 1.00 2.07883 1.0 S 1 1.00 1.27103 1.0 S 1 1.00 0.800322 1.0 S 1 1.00 0.31789 1.0 S 1 1.00 0.16378 1.0 P 1 1.00 302.062 1.0 P 1 1.00 71.1964 1.0 P 1 1.00 34.17 1.0 P 1 1.00 16.2811 1.0 P 1 1.00 7.75752 1.0 P 1 1.00 4.30525 1.0 P 1 1.00 2.28364 1.0 P 1 1.00 1.21132 1.0 P 1 1.00 0.623906 1.0 P 1 1.00 0.33516 1.0 D 1 1.00 119.809 1.0 D 1 1.00 37.0401 1.0 D 1 1.00 12.4526 1.0 D 1 1.00 7.70041 1.0 D 1 1.00 3.96744 1.0 D 1 1.00 1.67759 1.0 D 1 1.00 0.987833 1.0 D 1 1.00 0.494482 1.0 D 1 1.00 0.220705 1.0 F 1 1.00 15.169300936 1.0000000000 F 1 1.00 5.9643244460 1.0000000000 F 1 1.00 2.7874498788 1.0000000000 F 1 1.00 1.6887788806 1.0000000000 F 1 1.00 0.94776135270 1.0000000000 F 1 1.00 0.43653876396 1.0000000000 G 1 1.00 4.2424168679 1.0000000000 G 1 1.00 1.5009282424 1.0000000000 G 1 1.00 0.72255390768 1.0000000000 H 1 1.00 1.2422554159 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ar 0 S 1 1.00 1018.62 1.0 S 1 1.00 237.325 1.0 S 1 1.00 62.049 1.0 S 1 1.00 31.2647 1.0 S 1 1.00 18.1525 1.0 S 1 1.00 9.99734 1.0 S 1 1.00 4.63125 1.0 S 1 1.00 2.5709 1.0 S 1 1.00 1.32597 1.0 S 1 1.00 0.904148 1.0 S 1 1.00 0.351171 1.0 S 1 1.00 0.231474 1.0 P 1 1.00 315.312 1.0 P 1 1.00 113.173 1.0 P 1 1.00 31.4211 1.0 P 1 1.00 23.6205 1.0 P 1 1.00 10.3136 1.0 P 1 1.00 4.97524 1.0 P 1 1.00 2.04948 1.0 P 1 1.00 1.37681 1.0 P 1 1.00 0.792861 1.0 P 1 1.00 0.398197 1.0 D 1 1.00 126.424 1.0 D 1 1.00 40.6022 1.0 D 1 1.00 15.0466 1.0 D 1 1.00 7.97242 1.0 D 1 1.00 3.99495 1.0 D 1 1.00 1.70953 1.0 D 1 1.00 1.268 1.0 D 1 1.00 0.565544 1.0 D 1 1.00 0.257863 1.0 F 1 1.00 18.300657914 1.0000000000 F 1 1.00 7.9615730273 1.0000000000 F 1 1.00 3.5545083768 1.0000000000 F 1 1.00 1.9293748974 1.0000000000 F 1 1.00 1.1202405566 1.0000000000 F 1 1.00 0.54978931186 1.0000000000 G 1 1.00 5.1967675263 1.0000000000 G 1 1.00 1.8512921158 1.0000000000 G 1 1.00 0.91144690895 1.0000000000 H 1 1.00 1.5143551014 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** K 0 S 1 1.00 1035.39 1.0 S 1 1.00 149.854 1.0 S 1 1.00 65.3983 1.0 S 1 1.00 25.6226 1.0 S 1 1.00 11.3922 1.0 S 1 1.00 5.69071 1.0 S 1 1.00 3.75874 1.0 S 1 1.00 1.89386 1.0 S 1 1.00 1.15974 1.0 S 1 1.00 0.575285 1.0 S 1 1.00 0.284704 1.0 S 1 1.00 0.113506 1.0 S 1 1.00 0.0541114 1.0 S 1 1.00 0.0329714 1.0 P 1 1.00 86.8855 1.0 P 1 1.00 47.2253 1.0 P 1 1.00 22.2377 1.0 P 1 1.00 6.07263 1.0 P 1 1.00 4.01308 1.0 P 1 1.00 2.86042 1.0 P 1 1.00 1.95009 1.0 P 1 1.00 0.887479 1.0 P 1 1.00 0.496756 1.0 P 1 1.00 0.18612 1.0 P 1 1.00 0.0908541 1.0 P 1 1.00 0.0502419 1.0 P 1 1.00 0.0343246 1.0 D 1 1.00 51.6943 1.0 D 1 1.00 14.8102 1.0 D 1 1.00 6.62422 1.0 D 1 1.00 2.1724 1.0 D 1 1.00 1.09654 1.0 D 1 1.00 0.650373 1.0 D 1 1.00 0.332332 1.0 D 1 1.00 0.166357 1.0 D 1 1.00 0.0802548 1.0 F 1 1.00 22.3948 1.0 F 1 1.00 7.03942 1.0 F 1 1.00 2.80789 1.0 F 1 1.00 1.72571 1.0 F 1 1.00 0.935975 1.0 F 1 1.00 0.439724 1.0 F 1 1.00 0.161507 1.0 F 1 1.00 0.118465 1.0 G 1 1.00 11.1752 1.0 G 1 1.00 3.16431 1.0 G 1 1.00 1.3341 1.0 G 1 1.00 0.497061 1.0 G 1 1.00 0.161273 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ca 0 S 1 1.00 1090.37 1.0 S 1 1.00 160.219 1.0 S 1 1.00 71.7131 1.0 S 1 1.00 28.9869 1.0 S 1 1.00 13.5467 1.0 S 1 1.00 7.50422 1.0 S 1 1.00 5.31035 1.0 S 1 1.00 2.72359 1.0 S 1 1.00 1.43775 1.0 S 1 1.00 0.694726 1.0 S 1 1.00 0.392688 1.0 S 1 1.00 0.161123 1.0 S 1 1.00 0.0833472 1.0 S 1 1.00 0.0456122 1.0 P 1 1.00 87.5165 1.0 P 1 1.00 46.7953 1.0 P 1 1.00 21.8407 1.0 P 1 1.00 8.602 1.0 P 1 1.00 4.82916 1.0 P 1 1.00 2.70901 1.0 P 1 1.00 1.62469 1.0 P 1 1.00 0.755232 1.0 P 1 1.00 0.414473 1.0 P 1 1.00 0.227464 1.0 P 1 1.00 0.135045 1.0 P 1 1.00 0.0778214 1.0 P 1 1.00 0.050202 1.0 D 1 1.00 52.3625 1.0 D 1 1.00 14.9279 1.0 D 1 1.00 7.23594 1.0 D 1 1.00 2.60292 1.0 D 1 1.00 1.18924 1.0 D 1 1.00 0.702372 1.0 D 1 1.00 0.39108 1.0 D 1 1.00 0.200618 1.0 D 1 1.00 0.0772436 1.0 F 1 1.00 22.9327 1.0 F 1 1.00 7.39904 1.0 F 1 1.00 3.37931 1.0 F 1 1.00 1.66633 1.0 F 1 1.00 0.95748 1.0 F 1 1.00 0.488917 1.0 F 1 1.00 0.183017 1.0 F 1 1.00 0.100856 1.0 G 1 1.00 11.8057 1.0 G 1 1.00 3.63896 1.0 G 1 1.00 1.46611 1.0 G 1 1.00 0.567267 1.0 G 1 1.00 0.263661 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sc 0 S 1 1.00 1229.48 1.0 S 1 1.00 166.907 1.0 S 1 1.00 76.8757 1.0 S 1 1.00 35.6337 1.0 S 1 1.00 17.8655 1.0 S 1 1.00 10.6842 1.0 S 1 1.00 6.19264 1.0 S 1 1.00 3.9438 1.0 S 1 1.00 1.94837 1.0 S 1 1.00 1.10051 1.0 S 1 1.00 0.473515 1.0 S 1 1.00 0.233947 1.0 S 1 1.00 0.119035 1.0 S 1 1.00 0.0594908 1.0 S 1 1.00 0.0238392 1.0 P 1 1.00 415.554 1.0 P 1 1.00 113.482 1.0 P 1 1.00 43.8615 1.0 P 1 1.00 18.9219 1.0 P 1 1.00 10.5883 1.0 P 1 1.00 6.29801 1.0 P 1 1.00 3.39742 1.0 P 1 1.00 1.50673 1.0 P 1 1.00 0.9609 1.0 P 1 1.00 0.256436 1.0 P 1 1.00 0.183229 1.0 P 1 1.00 0.100575 1.0 P 1 1.00 0.0530932 1.0 D 1 1.00 65.9583 1.0 D 1 1.00 18.013 1.0 D 1 1.00 8.49683 1.0 D 1 1.00 3.63589 1.0 D 1 1.00 1.87958 1.0 D 1 1.00 1.09337 1.0 D 1 1.00 0.651738 1.0 D 1 1.00 0.295341 1.0 D 1 1.00 0.150273 1.0 D 1 1.00 0.0686446 1.0 D 1 1.00 0.0262774 1.0 F 1 1.00 33.033 1.0 F 1 1.00 11.1027 1.0 F 1 1.00 4.16466 1.0 F 1 1.00 2.08493 1.0 F 1 1.00 1.03472 1.0 F 1 1.00 0.468396 1.0 F 1 1.00 0.272325 1.0 F 1 1.00 0.141557 1.0 G 1 1.00 10.4152 1.0 G 1 1.00 3.22738 1.0 G 1 1.00 2.0744 1.0 G 1 1.00 1.05501 1.0 G 1 1.00 0.567758 1.0 G 1 1.00 0.283475 1.0 G 1 1.00 0.167979 1.0 H 1 1.00 3.49996 1.0 H 1 1.00 1.77907 1.0 H 1 1.00 1.09052 1.0 H 1 1.00 0.597091 1.0 H 1 1.00 0.221573 1.0 I 1 1.00 0.885233 1.0 I 1 1.00 0.254642 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ti 0 S 1 1.00 1342.34 1.0 S 1 1.00 184.509 1.0 S 1 1.00 82.6884 1.0 S 1 1.00 38.9205 1.0 S 1 1.00 19.0081 1.0 S 1 1.00 10.4168 1.0 S 1 1.00 5.68524 1.0 S 1 1.00 3.56722 1.0 S 1 1.00 1.75302 1.0 S 1 1.00 0.910414 1.0 S 1 1.00 0.459686 1.0 S 1 1.00 0.229484 1.0 S 1 1.00 0.124261 1.0 S 1 1.00 0.0639304 1.0 S 1 1.00 0.0337395 1.0 P 1 1.00 454.959 1.0 P 1 1.00 123.608 1.0 P 1 1.00 47.8696 1.0 P 1 1.00 21.0136 1.0 P 1 1.00 11.8451 1.0 P 1 1.00 7.18145 1.0 P 1 1.00 3.33929 1.0 P 1 1.00 1.69574 1.0 P 1 1.00 0.9743 1.0 P 1 1.00 0.351957 1.0 P 1 1.00 0.165173 1.0 P 1 1.00 0.0973577 1.0 P 1 1.00 0.0589511 1.0 D 1 1.00 76.252 1.0 D 1 1.00 21.5283 1.0 D 1 1.00 12.2214 1.0 D 1 1.00 4.35064 1.0 D 1 1.00 2.80002 1.0 D 1 1.00 1.33333 1.0 D 1 1.00 0.855198 1.0 D 1 1.00 0.350627 1.0 D 1 1.00 0.173364 1.0 D 1 1.00 0.092955 1.0 D 1 1.00 0.0449883 1.0 F 1 1.00 38.5535 1.0 F 1 1.00 13.192 1.0 F 1 1.00 5.87994 1.0 F 1 1.00 2.92766 1.0 F 1 1.00 1.40735 1.0 F 1 1.00 0.807848 1.0 F 1 1.00 0.484201 1.0 F 1 1.00 0.249075 1.0 G 1 1.00 12.7851 1.0 G 1 1.00 5.72724 1.0 G 1 1.00 3.10005 1.0 G 1 1.00 1.46322 1.0 G 1 1.00 0.808749 1.0 G 1 1.00 0.436624 1.0 G 1 1.00 0.298081 1.0 H 1 1.00 4.92402 1.0 H 1 1.00 2.20271 1.0 H 1 1.00 1.49327 1.0 H 1 1.00 0.767041 1.0 H 1 1.00 0.411507 1.0 I 1 1.00 1.89721 1.0 I 1 1.00 0.566805 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** V 0 S 1 1.00 1482.85 1.0 S 1 1.00 212.461 1.0 S 1 1.00 91.8996 1.0 S 1 1.00 40.7182 1.0 S 1 1.00 21.547 1.0 S 1 1.00 12.0571 1.0 S 1 1.00 6.35579 1.0 S 1 1.00 3.95265 1.0 S 1 1.00 2.15441 1.0 S 1 1.00 1.07851 1.0 S 1 1.00 0.462994 1.0 S 1 1.00 0.224052 1.0 S 1 1.00 0.12016 1.0 S 1 1.00 0.0631377 1.0 S 1 1.00 0.033176 1.0 P 1 1.00 504.001 1.0 P 1 1.00 141.307 1.0 P 1 1.00 52.4065 1.0 P 1 1.00 22.1579 1.0 P 1 1.00 12.8486 1.0 P 1 1.00 8.1616 1.0 P 1 1.00 4.02897 1.0 P 1 1.00 2.13869 1.0 P 1 1.00 1.01941 1.0 P 1 1.00 0.401945 1.0 P 1 1.00 0.183948 1.0 P 1 1.00 0.106362 1.0 P 1 1.00 0.0614614 1.0 D 1 1.00 88.0969 1.0 D 1 1.00 25.5493 1.0 D 1 1.00 11.5166 1.0 D 1 1.00 5.99335 1.0 D 1 1.00 3.36093 1.0 D 1 1.00 1.62487 1.0 D 1 1.00 0.96824 1.0 D 1 1.00 0.408434 1.0 D 1 1.00 0.202823 1.0 D 1 1.00 0.101071 1.0 D 1 1.00 0.0509741 1.0 F 1 1.00 36.0771 1.0 F 1 1.00 12.956 1.0 F 1 1.00 5.72929 1.0 F 1 1.00 3.23433 1.0 F 1 1.00 1.77747 1.0 F 1 1.00 0.850933 1.0 F 1 1.00 0.453353 1.0 F 1 1.00 0.241553 1.0 G 1 1.00 15.4503 1.0 G 1 1.00 6.92371 1.0 G 1 1.00 3.76345 1.0 G 1 1.00 1.88669 1.0 G 1 1.00 0.975997 1.0 G 1 1.00 0.542095 1.0 G 1 1.00 0.280356 1.0 H 1 1.00 5.54142 1.0 H 1 1.00 3.33061 1.0 H 1 1.00 1.49158 1.0 H 1 1.00 0.848946 1.0 H 1 1.00 0.434478 1.0 I 1 1.00 3.36866 1.0 I 1 1.00 0.933421 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cr 0 S 1 1.00 1549.39 1.0 S 1 1.00 249.944 1.0 S 1 1.00 100.416 1.0 S 1 1.00 41.261 1.0 S 1 1.00 23.1857 1.0 S 1 1.00 13.5171 1.0 S 1 1.00 7.02616 1.0 S 1 1.00 4.41112 1.0 S 1 1.00 2.49914 1.0 S 1 1.00 1.32374 1.0 S 1 1.00 0.596913 1.0 S 1 1.00 0.325212 1.0 S 1 1.00 0.170627 1.0 S 1 1.00 0.0921992 1.0 S 1 1.00 0.0477783 1.0 P 1 1.00 470.998 1.0 P 1 1.00 148.491 1.0 P 1 1.00 58.2748 1.0 P 1 1.00 24.2748 1.0 P 1 1.00 14.6183 1.0 P 1 1.00 9.26920 1.0 P 1 1.00 4.31789 1.0 P 1 1.00 2.10316 1.0 P 1 1.00 1.28183 1.0 P 1 1.00 0.505678 1.0 P 1 1.00 0.233283 1.0 P 1 1.00 0.129266 1.0 P 1 1.00 0.0717044 1.0 D 1 1.00 87.5966 1.0 D 1 1.00 28.9752 1.0 D 1 1.00 15.8626 1.0 D 1 1.00 8.94551 1.0 D 1 1.00 4.26655 1.0 D 1 1.00 1.66701 1.0 D 1 1.00 1.06157 1.0 D 1 1.00 0.503188 1.0 D 1 1.00 0.212091 1.0 D 1 1.00 0.114211 1.0 D 1 1.00 0.0639095 1.0 F 1 1.00 39.7541 1.0 F 1 1.00 14.0000 1.0 F 1 1.00 5.78770 1.0 F 1 1.00 3.30027 1.0 F 1 1.00 1.75171 1.0 F 1 1.00 0.913278 1.0 F 1 1.00 0.411539 1.0 F 1 1.00 0.193905 1.0 G 1 1.00 16.6769 1.0 G 1 1.00 6.80000 1.0 G 1 1.00 3.88356 1.0 G 1 1.00 1.95962 1.0 G 1 1.00 0.874888 1.0 G 1 1.00 0.418379 1.0 G 1 1.00 0.224346 1.0 H 1 1.00 8.24349 1.0 H 1 1.00 4.11523 1.0 H 1 1.00 2.01338 1.0 H 1 1.00 1.02859 1.0 H 1 1.00 0.538092 1.0 I 1 1.00 4.58703 1.0 I 1 1.00 1.29788 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mn 0 S 1 1.00 1718.79 1.0 S 1 1.00 303.335 1.0 S 1 1.00 120.409 1.0 S 1 1.00 44.9571 1.0 S 1 1.00 25.1062 1.0 S 1 1.00 14.3019 1.0 S 1 1.00 7.78634 1.0 S 1 1.00 4.93363 1.0 S 1 1.00 2.90503 1.0 S 1 1.00 1.64531 1.0 S 1 1.00 0.764005 1.0 S 1 1.00 0.420111 1.0 S 1 1.00 0.212795 1.0 S 1 1.00 0.114612 1.0 S 1 1.00 0.052933 1.0 P 1 1.00 525.369 1.0 P 1 1.00 167.582 1.0 P 1 1.00 65.1475 1.0 P 1 1.00 27.1303 1.0 P 1 1.00 16.1422 1.0 P 1 1.00 10.1278 1.0 P 1 1.00 4.82457 1.0 P 1 1.00 2.41249 1.0 P 1 1.00 1.37389 1.0 P 1 1.00 0.497337 1.0 P 1 1.00 0.209811 1.0 P 1 1.00 0.124726 1.0 P 1 1.00 0.0683029 1.0 D 1 1.00 98.809 1.0 D 1 1.00 35.2836 1.0 D 1 1.00 20.6071 1.0 D 1 1.00 12.0726 1.0 D 1 1.00 4.61174 1.0 D 1 1.00 1.94428 1.0 D 1 1.00 1.06572 1.0 D 1 1.00 0.445616 1.0 D 1 1.00 0.228885 1.0 D 1 1.00 0.129902 1.0 D 1 1.00 0.0689308 1.0 F 1 1.00 43.6483 1.0 F 1 1.00 15.1121 1.0 F 1 1.00 6.53737 1.0 F 1 1.00 4.02186 1.0 F 1 1.00 1.88898 1.0 F 1 1.00 1.08501 1.0 F 1 1.00 0.497733 1.0 F 1 1.00 0.18886 1.0 G 1 1.00 17.8794 1.0 G 1 1.00 7.93776 1.0 G 1 1.00 5.29598 1.0 G 1 1.00 2.45111 1.0 G 1 1.00 1.2751 1.0 G 1 1.00 0.778064 1.0 G 1 1.00 0.336237 1.0 H 1 1.00 9.30000 1.0 H 1 1.00 4.93947 1.0 H 1 1.00 2.19761 1.0 H 1 1.00 0.965948 1.0 H 1 1.00 0.426254 1.0 I 1 1.00 5.54112 1.0 I 1 1.00 1.70882 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Fe 0 S 1 1.00 2008.5 1.0 S 1 1.00 393.814 1.0 S 1 1.00 149.687 1.0 S 1 1.00 47.7858 1.0 S 1 1.00 25.8199 1.0 S 1 1.00 14.7976 1.0 S 1 1.00 8.31745 1.0 S 1 1.00 5.65541 1.0 S 1 1.00 3.46995 1.0 S 1 1.00 1.95572 1.0 S 1 1.00 0.93968 1.0 S 1 1.00 0.548285 1.0 S 1 1.00 0.271188 1.0 S 1 1.00 0.123042 1.0 S 1 1.00 0.062949 1.0 P 1 1.00 524.515 1.0 P 1 1.00 165.726 1.0 P 1 1.00 70.5613 1.0 P 1 1.00 29.7077 1.0 P 1 1.00 17.4842 1.0 P 1 1.00 10.5863 1.0 P 1 1.00 5.37895 1.0 P 1 1.00 2.60000 1.0 P 1 1.00 1.30000 1.0 P 1 1.00 0.555435 1.0 P 1 1.00 0.229296 1.0 P 1 1.00 0.13428 1.0 P 1 1.00 0.0696383 1.0 D 1 1.00 102.458 1.0 D 1 1.00 40.7168 1.0 D 1 1.00 24.0578 1.0 D 1 1.00 12.7734 1.0 D 1 1.00 5.48630 1.0 D 1 1.00 2.35848 1.0 D 1 1.00 1.40608 1.0 D 1 1.00 0.667797 1.0 D 1 1.00 0.469243 1.0 D 1 1.00 0.256402 1.0 D 1 1.00 0.10963 1.0 F 1 1.00 45.7411 1.0 F 1 1.00 10.8003 1.0 F 1 1.00 7.60435 1.0 F 1 1.00 3.84910 1.0 F 1 1.00 2.10566 1.0 F 1 1.00 1.02175 1.0 F 1 1.00 0.599269 1.0 F 1 1.00 0.230106 1.0 G 1 1.00 21.9375 1.0 G 1 1.00 8.70445 1.0 G 1 1.00 6.40804 1.0 G 1 1.00 2.92498 1.0 G 1 1.00 1.60561 1.0 G 1 1.00 0.898985 1.0 G 1 1.00 0.409135 1.0 H 1 1.00 10.7736 1.0 H 1 1.00 5.74876 1.0 H 1 1.00 2.58946 1.0 H 1 1.00 1.14057 1.0 H 1 1.00 0.438676 1.0 I 1 1.00 6.60582 1.0 I 1 1.00 2.04129 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Co 0 S 1 1.00 2789.13 1.0 S 1 1.00 561.534 1.0 S 1 1.00 215.56 1.0 S 1 1.00 51.3731 1.0 S 1 1.00 29.5538 1.0 S 1 1.00 18.0495 1.0 S 1 1.00 11.251 1.0 S 1 1.00 8.23271 1.0 S 1 1.00 5.26142 1.0 S 1 1.00 2.89180 1.0 S 1 1.00 1.17052 1.0 S 1 1.00 0.631136 1.0 S 1 1.00 0.316515 1.0 S 1 1.00 0.139532 1.0 S 1 1.00 0.0703832 1.0 P 1 1.00 513.345 1.0 P 1 1.00 142.941 1.0 P 1 1.00 81.0515 1.0 P 1 1.00 33.7318 1.0 P 1 1.00 19.3869 1.0 P 1 1.00 10.6897 1.0 P 1 1.00 5.67252 1.0 P 1 1.00 2.71206 1.0 P 1 1.00 1.50551 1.0 P 1 1.00 0.638556 1.0 P 1 1.00 0.243339 1.0 P 1 1.00 0.129991 1.0 P 1 1.00 0.0748049 1.0 D 1 1.00 88.6927 1.0 D 1 1.00 40.9561 1.0 D 1 1.00 26.8829 1.0 D 1 1.00 13.5679 1.0 D 1 1.00 6.46303 1.0 D 1 1.00 2.68416 1.0 D 1 1.00 1.66283 1.0 D 1 1.00 0.883637 1.0 D 1 1.00 0.576728 1.0 D 1 1.00 0.252854 1.0 D 1 1.00 0.117875 1.0 F 1 1.00 48.1475 1.0 F 1 1.00 12.5984 1.0 F 1 1.00 8.30436 1.0 F 1 1.00 4.31853 1.0 F 1 1.00 2.38920 1.0 F 1 1.00 1.09473 1.0 F 1 1.00 0.686686 1.0 F 1 1.00 0.26293 1.0 G 1 1.00 22.1367 1.0 G 1 1.00 9.35348 1.0 G 1 1.00 6.09787 1.0 G 1 1.00 3.02520 1.0 G 1 1.00 1.72333 1.0 G 1 1.00 0.919836 1.0 G 1 1.00 0.433898 1.0 H 1 1.00 12.2762 1.0 H 1 1.00 6.61890 1.0 H 1 1.00 2.99035 1.0 H 1 1.00 1.31931 1.0 H 1 1.00 0.502607 1.0 I 1 1.00 7.67021 1.0 I 1 1.00 2.38936 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ni 0 S 1 1.00 3564.51 1.0 S 1 1.00 752.037 1.0 S 1 1.00 304.861 1.0 S 1 1.00 95.8312 1.0 S 1 1.00 49.1169 1.0 S 1 1.00 28.5979 1.0 S 1 1.00 16.3138 1.0 S 1 1.00 10.9994 1.0 S 1 1.00 6.37028 1.0 S 1 1.00 3.15111 1.0 S 1 1.00 1.22408 1.0 S 1 1.00 0.689582 1.0 S 1 1.00 0.330996 1.0 S 1 1.00 0.163201 1.0 S 1 1.00 0.070996 1.0 P 1 1.00 682.799 1.0 P 1 1.00 168.533 1.0 P 1 1.00 76.3435 1.0 P 1 1.00 36.2788 1.0 P 1 1.00 21.1183 1.0 P 1 1.00 12.8473 1.0 P 1 1.00 6.80805 1.0 P 1 1.00 3.18022 1.0 P 1 1.00 1.77321 1.0 P 1 1.00 0.714523 1.0 P 1 1.00 0.276795 1.0 P 1 1.00 0.142724 1.0 P 1 1.00 0.0809219 1.0 D 1 1.00 114.508 1.0 D 1 1.00 44.5424 1.0 D 1 1.00 26.4235 1.0 D 1 1.00 13.4584 1.0 D 1 1.00 7.20790 1.0 D 1 1.00 2.99557 1.0 D 1 1.00 1.82016 1.0 D 1 1.00 0.863312 1.0 D 1 1.00 0.546057 1.0 D 1 1.00 0.289019 1.0 D 1 1.00 0.125811 1.0 F 1 1.00 53.6824 1.0 F 1 1.00 15.0819 1.0 F 1 1.00 8.85454 1.0 F 1 1.00 5.02766 1.0 F 1 1.00 2.61047 1.0 F 1 1.00 1.25863 1.0 F 1 1.00 0.738373 1.0 F 1 1.00 0.330248 1.0 F 1 1.00 0.168625 1.0 G 1 1.00 25.8970 1.0 G 1 1.00 10.0461 1.0 G 1 1.00 6.54481 1.0 G 1 1.00 3.24918 1.0 G 1 1.00 1.98006 1.0 G 1 1.00 0.973497 1.0 G 1 1.00 0.454923 1.0 H 1 1.00 13.8484 1.0 H 1 1.00 7.50639 1.0 H 1 1.00 3.42087 1.0 H 1 1.00 1.49330 1.0 H 1 1.00 0.555266 1.0 I 1 1.00 8.74402 1.0 I 1 1.00 2.73499 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cu 0 S 1 1.00 4392.26 1.0 S 1 1.00 939.994 1.0 S 1 1.00 383.727 1.0 S 1 1.00 119.311 1.0 S 1 1.00 59.4589 1.0 S 1 1.00 33.7872 1.0 S 1 1.00 17.9721 1.0 S 1 1.00 11.4233 1.0 S 1 1.00 6.70042 1.0 S 1 1.00 3.34065 1.0 S 1 1.00 1.11579 1.0 S 1 1.00 0.563722 1.0 S 1 1.00 0.320206 1.0 S 1 1.00 0.137640 1.0 S 1 1.00 0.0683115 1.0 P 1 1.00 870.167 1.0 P 1 1.00 202.352 1.0 P 1 1.00 87.4176 1.0 P 1 1.00 39.9768 1.0 P 1 1.00 21.6722 1.0 P 1 1.00 12.5458 1.0 P 1 1.00 7.18400 1.0 P 1 1.00 3.36133 1.0 P 1 1.00 2.02363 1.0 P 1 1.00 0.830284 1.0 P 1 1.00 0.418378 1.0 P 1 1.00 0.211011 1.0 P 1 1.00 0.106424 1.0 D 1 1.00 145.078 1.0 D 1 1.00 51.3169 1.0 D 1 1.00 29.9481 1.0 D 1 1.00 13.8350 1.0 D 1 1.00 7.51811 1.0 D 1 1.00 3.19853 1.0 D 1 1.00 1.81332 1.0 D 1 1.00 0.783963 1.0 D 1 1.00 0.430357 1.0 D 1 1.00 0.220642 1.0 D 1 1.00 0.115572 1.0 F 1 1.00 59.0238 1.0 F 1 1.00 17.1361 1.0 F 1 1.00 9.31737 1.0 F 1 1.00 5.52550 1.0 F 1 1.00 2.92964 1.0 F 1 1.00 1.68780 1.0 F 1 1.00 0.861135 1.0 F 1 1.00 0.498758 1.0 F 1 1.00 0.296894 1.0 G 1 1.00 30.0267 1.0 G 1 1.00 12.0464 1.0 G 1 1.00 8.56624 1.0 G 1 1.00 3.97857 1.0 G 1 1.00 2.01141 1.0 G 1 1.00 0.856364 1.0 G 1 1.00 0.39184 1.0 H 1 1.00 15.3559 1.0 H 1 1.00 8.46595 1.0 H 1 1.00 3.73601 1.0 H 1 1.00 1.47196 1.0 H 1 1.00 0.543297 1.0 I 1 1.00 9.81260 1.0 I 1 1.00 3.03326 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Zn 0 S 1 1.00 5362.56 1.0 S 1 1.00 1152.07 1.0 S 1 1.00 470.133 1.0 S 1 1.00 145.567 1.0 S 1 1.00 71.9768 1.0 S 1 1.00 40.2639 1.0 S 1 1.00 21.2353 1.0 S 1 1.00 13.3091 1.0 S 1 1.00 7.13184 1.0 S 1 1.00 3.41197 1.0 S 1 1.00 1.48297 1.0 S 1 1.00 0.805688 1.0 S 1 1.00 0.38997 1.0 S 1 1.00 0.164823 1.0 S 1 1.00 0.0791379 1.0 P 1 1.00 1039.30 1.0 P 1 1.00 223.978 1.0 P 1 1.00 95.1963 1.0 P 1 1.00 45.2705 1.0 P 1 1.00 24.9834 1.0 P 1 1.00 14.3920 1.0 P 1 1.00 7.88425 1.0 P 1 1.00 3.96057 1.0 P 1 1.00 2.24693 1.0 P 1 1.00 0.875976 1.0 P 1 1.00 0.343053 1.0 P 1 1.00 0.169815 1.0 P 1 1.00 0.0940919 1.0 D 1 1.00 178.670 1.0 D 1 1.00 63.7511 1.0 D 1 1.00 29.6730 1.0 D 1 1.00 16.9832 1.0 D 1 1.00 8.33651 1.0 D 1 1.00 3.60555 1.0 D 1 1.00 2.12825 1.0 D 1 1.00 0.975445 1.0 D 1 1.00 0.610305 1.0 D 1 1.00 0.317835 1.0 D 1 1.00 0.14178 1.0 F 1 1.00 68.3838 1.0 F 1 1.00 23.6122 1.0 F 1 1.00 10.1587 1.0 F 1 1.00 6.72939 1.0 F 1 1.00 3.31927 1.0 F 1 1.00 1.83247 1.0 F 1 1.00 0.91996 1.0 F 1 1.00 0.487306 1.0 F 1 1.00 0.288203 1.0 G 1 1.00 35.1422 1.0 G 1 1.00 14.6634 1.0 G 1 1.00 9.66003 1.0 G 1 1.00 4.72602 1.0 G 1 1.00 2.57874 1.0 G 1 1.00 1.20025 1.0 G 1 1.00 0.558447 1.0 H 1 1.00 18.3589 1.0 H 1 1.00 9.65601 1.0 H 1 1.00 4.32449 1.0 H 1 1.00 1.86980 1.0 H 1 1.00 0.734817 1.0 I 1 1.00 10.9103 1.0 I 1 1.00 3.45842 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ga 0 S 1 1.00 3031.09 1.0 S 1 1.00 110.510 1.0 S 1 1.00 66.2182 1.0 S 1 1.00 36.9849 1.0 S 1 1.00 25.0720 1.0 S 1 1.00 12.4359 1.0 S 1 1.00 8.07429 1.0 S 1 1.00 4.50939 1.0 S 1 1.00 2.06172 1.0 S 1 1.00 1.11531 1.0 S 1 1.00 0.473319 1.0 S 1 1.00 0.205945 1.0 S 1 1.00 0.123757 1.0 P 1 1.00 408.894 1.0 P 1 1.00 174.895 1.0 P 1 1.00 74.2759 1.0 P 1 1.00 24.9481 1.0 P 1 1.00 15.8813 1.0 P 1 1.00 7.97727 1.0 P 1 1.00 4.30281 1.0 P 1 1.00 2.46857 1.0 P 1 1.00 0.979258 1.0 P 1 1.00 0.521755 1.0 P 1 1.00 0.228523 1.0 P 1 1.00 0.11695 1.0 D 1 1.00 313.380 1.0 D 1 1.00 78.7793 1.0 D 1 1.00 35.5003 1.0 D 1 1.00 16.7551 1.0 D 1 1.00 9.24276 1.0 D 1 1.00 3.89728 1.0 D 1 1.00 2.58461 1.0 D 1 1.00 0.917919 1.0 D 1 1.00 0.449028 1.0 D 1 1.00 0.228078 1.0 D 1 1.00 0.130518 1.0 F 1 1.00 53.9623 1.0 F 1 1.00 18.8113 1.0 F 1 1.00 9.48241 1.0 F 1 1.00 4.54418 1.0 F 1 1.00 2.76642 1.0 F 1 1.00 1.17994 1.0 F 1 1.00 0.61306 1.0 F 1 1.00 0.296803 1.0 F 1 1.00 0.143436 1.0 G 1 1.00 32.0272 1.0 G 1 1.00 11.2725 1.0 G 1 1.00 4.60860 1.0 G 1 1.00 2.05661 1.0 G 1 1.00 1.05267 1.0 G 1 1.00 0.548146 1.0 G 1 1.00 0.29541 1.0 H 1 1.00 17.9287 1.0 H 1 1.00 9.97533 1.0 H 1 1.00 4.18150 1.0 H 1 1.00 1.36135 1.0 H 1 1.00 0.531683 1.0 I 1 1.00 1.17255 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ge 0 S 1 1.00 3251.49 1.0 S 1 1.00 113.021 1.0 S 1 1.00 66.4176 1.0 S 1 1.00 38.6032 1.0 S 1 1.00 23.2824 1.0 S 1 1.00 14.1614 1.0 S 1 1.00 8.24330 1.0 S 1 1.00 3.99605 1.0 S 1 1.00 1.90818 1.0 S 1 1.00 1.11235 1.0 S 1 1.00 0.575463 1.0 S 1 1.00 0.205090 1.0 S 1 1.00 0.119621 1.0 P 1 1.00 436.684 1.0 P 1 1.00 189.734 1.0 P 1 1.00 82.6565 1.0 P 1 1.00 27.1333 1.0 P 1 1.00 17.9330 1.0 P 1 1.00 8.88941 1.0 P 1 1.00 4.70438 1.0 P 1 1.00 2.82573 1.0 P 1 1.00 1.07622 1.0 P 1 1.00 0.631380 1.0 P 1 1.00 0.303697 1.0 P 1 1.00 0.148989 1.0 D 1 1.00 327.225 1.0 D 1 1.00 83.4485 1.0 D 1 1.00 40.8291 1.0 D 1 1.00 18.2571 1.0 D 1 1.00 10.5883 1.0 D 1 1.00 4.53658 1.0 D 1 1.00 3.06258 1.0 D 1 1.00 1.13043 1.0 D 1 1.00 0.584572 1.0 D 1 1.00 0.288921 1.0 D 1 1.00 0.145152 1.0 F 1 1.00 58.2615 1.0 F 1 1.00 20.5308 1.0 F 1 1.00 10.6193 1.0 F 1 1.00 5.29451 1.0 F 1 1.00 3.21560 1.0 F 1 1.00 1.45650 1.0 F 1 1.00 0.731766 1.0 F 1 1.00 0.362384 1.0 F 1 1.00 0.167131 1.0 G 1 1.00 35.7776 1.0 G 1 1.00 12.7863 1.0 G 1 1.00 5.33133 1.0 G 1 1.00 2.47738 1.0 G 1 1.00 1.27392 1.0 G 1 1.00 0.709564 1.0 G 1 1.00 0.343897 1.0 H 1 1.00 20.6637 1.0 H 1 1.00 11.5912 1.0 H 1 1.00 4.88897 1.0 H 1 1.00 1.62852 1.0 H 1 1.00 0.614359 1.0 I 1 1.00 1.42591 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** As 0 S 1 1.00 3707.87 1.0 S 1 1.00 102.486 1.0 S 1 1.00 53.4045 1.0 S 1 1.00 35.0952 1.0 S 1 1.00 22.0796 1.0 S 1 1.00 13.9735 1.0 S 1 1.00 8.93315 1.0 S 1 1.00 4.27302 1.0 S 1 1.00 1.56716 1.0 S 1 1.00 0.906447 1.0 S 1 1.00 0.580164 1.0 S 1 1.00 0.237873 1.0 S 1 1.00 0.134702 1.0 P 1 1.00 342.534 1.0 P 1 1.00 189.211 1.0 P 1 1.00 82.9436 1.0 P 1 1.00 29.7039 1.0 P 1 1.00 20.0576 1.0 P 1 1.00 9.84841 1.0 P 1 1.00 4.54578 1.0 P 1 1.00 3.03547 1.0 P 1 1.00 1.08060 1.0 P 1 1.00 0.664508 1.0 P 1 1.00 0.344535 1.0 P 1 1.00 0.203738 1.0 D 1 1.00 332.745 1.0 D 1 1.00 97.2963 1.0 D 1 1.00 47.0970 1.0 D 1 1.00 21.1596 1.0 D 1 1.00 11.9582 1.0 D 1 1.00 4.89810 1.0 D 1 1.00 3.34033 1.0 D 1 1.00 1.24471 1.0 D 1 1.00 0.677795 1.0 D 1 1.00 0.332435 1.0 D 1 1.00 0.159065 1.0 F 1 1.00 84.7356 1.0 F 1 1.00 26.8835 1.0 F 1 1.00 13.0072 1.0 F 1 1.00 5.34054 1.0 F 1 1.00 3.37317 1.0 F 1 1.00 1.68593 1.0 F 1 1.00 0.852745 1.0 F 1 1.00 0.477660 1.0 F 1 1.00 0.258728 1.0 G 1 1.00 39.8853 1.0 G 1 1.00 14.3973 1.0 G 1 1.00 6.14142 1.0 G 1 1.00 2.88233 1.0 G 1 1.00 1.52500 1.0 G 1 1.00 0.800734 1.0 G 1 1.00 0.418598 1.0 H 1 1.00 23.8773 1.0 H 1 1.00 13.3657 1.0 H 1 1.00 5.75777 1.0 H 1 1.00 1.98511 1.0 H 1 1.00 0.765822 1.0 I 1 1.00 1.72989 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Se 0 S 1 1.00 3878.49 1.0 S 1 1.00 104.612 1.0 S 1 1.00 59.2907 1.0 S 1 1.00 35.9446 1.0 S 1 1.00 22.0666 1.0 S 1 1.00 14.8020 1.0 S 1 1.00 10.8943 1.0 S 1 1.00 4.54254 1.0 S 1 1.00 1.76210 1.0 S 1 1.00 1.02701 1.0 S 1 1.00 0.696493 1.0 S 1 1.00 0.276625 1.0 S 1 1.00 0.143368 1.0 P 1 1.00 344.352 1.0 P 1 1.00 196.663 1.0 P 1 1.00 84.1723 1.0 P 1 1.00 31.1910 1.0 P 1 1.00 23.1393 1.0 P 1 1.00 10.9591 1.0 P 1 1.00 4.78015 1.0 P 1 1.00 3.54972 1.0 P 1 1.00 1.19309 1.0 P 1 1.00 0.756844 1.0 P 1 1.00 0.436662 1.0 P 1 1.00 0.239599 1.0 D 1 1.00 365.020 1.0 D 1 1.00 109.627 1.0 D 1 1.00 52.0301 1.0 D 1 1.00 23.5684 1.0 D 1 1.00 12.9677 1.0 D 1 1.00 5.58023 1.0 D 1 1.00 3.67248 1.0 D 1 1.00 1.38897 1.0 D 1 1.00 0.802996 1.0 D 1 1.00 0.375808 1.0 D 1 1.00 0.172403 1.0 F 1 1.00 93.5721 1.0 F 1 1.00 28.5913 1.0 F 1 1.00 14.5931 1.0 F 1 1.00 6.23562 1.0 F 1 1.00 3.85349 1.0 F 1 1.00 1.85790 1.0 F 1 1.00 0.972011 1.0 F 1 1.00 0.606159 1.0 F 1 1.00 0.334649 1.0 G 1 1.00 43.7364 1.0 G 1 1.00 15.9178 1.0 G 1 1.00 6.88208 1.0 G 1 1.00 3.29160 1.0 G 1 1.00 1.68431 1.0 G 1 1.00 0.919601 1.0 G 1 1.00 0.45553 1.0 H 1 1.00 26.5267 1.0 H 1 1.00 14.9380 1.0 H 1 1.00 6.45891 1.0 H 1 1.00 2.22531 1.0 H 1 1.00 0.821027 1.0 I 1 1.00 1.89765 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Br 0 S 1 1.00 4153.29 1.0 S 1 1.00 103.926 1.0 S 1 1.00 66.7193 1.0 S 1 1.00 38.1468 1.0 S 1 1.00 23.5515 1.0 S 1 1.00 16.0674 1.0 S 1 1.00 11.4380 1.0 S 1 1.00 5.32599 1.0 S 1 1.00 1.96972 1.0 S 1 1.00 1.18185 1.0 S 1 1.00 0.750938 1.0 S 1 1.00 0.298654 1.0 S 1 1.00 0.163806 1.0 P 1 1.00 365.137 1.0 P 1 1.00 236.653 1.0 P 1 1.00 83.1362 1.0 P 1 1.00 35.1962 1.0 P 1 1.00 24.9711 1.0 P 1 1.00 12.0949 1.0 P 1 1.00 5.64370 1.0 P 1 1.00 3.70403 1.0 P 1 1.00 1.35339 1.0 P 1 1.00 0.860271 1.0 P 1 1.00 0.525021 1.0 P 1 1.00 0.283414 1.0 D 1 1.00 446.812 1.0 D 1 1.00 131.103 1.0 D 1 1.00 58.6286 1.0 D 1 1.00 26.1986 1.0 D 1 1.00 14.3107 1.0 D 1 1.00 6.30060 1.0 D 1 1.00 4.04090 1.0 D 1 1.00 1.47093 1.0 D 1 1.00 0.935221 1.0 D 1 1.00 0.432255 1.0 D 1 1.00 0.193392 1.0 F 1 1.00 102.094 1.0 F 1 1.00 31.3911 1.0 F 1 1.00 16.2629 1.0 F 1 1.00 6.9523 1.0 F 1 1.00 4.35305 1.0 F 1 1.00 2.11425 1.0 F 1 1.00 1.14907 1.0 F 1 1.00 0.701239 1.0 F 1 1.00 0.398111 1.0 G 1 1.00 48.1243 1.0 G 1 1.00 17.7134 1.0 G 1 1.00 7.79095 1.0 G 1 1.00 3.81728 1.0 G 1 1.00 1.94794 1.0 G 1 1.00 1.06856 1.0 G 1 1.00 0.544696 1.0 H 1 1.00 29.1355 1.0 H 1 1.00 16.4891 1.0 H 1 1.00 7.32786 1.0 H 1 1.00 2.59193 1.0 H 1 1.00 0.942194 1.0 I 1 1.00 2.20212 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Kr 0 S 1 1.00 4407.16 1.0 S 1 1.00 104.577 1.0 S 1 1.00 72.1606 1.0 S 1 1.00 43.6265 1.0 S 1 1.00 24.1521 1.0 S 1 1.00 17.8119 1.0 S 1 1.00 12.4719 1.0 S 1 1.00 5.87634 1.0 S 1 1.00 2.26077 1.0 S 1 1.00 1.29467 1.0 S 1 1.00 0.900182 1.0 S 1 1.00 0.326648 1.0 S 1 1.00 0.200180 1.0 P 1 1.00 373.164 1.0 P 1 1.00 274.108 1.0 P 1 1.00 83.4506 1.0 P 1 1.00 37.1415 1.0 P 1 1.00 28.1400 1.0 P 1 1.00 13.1447 1.0 P 1 1.00 6.14658 1.0 P 1 1.00 4.11459 1.0 P 1 1.00 1.45804 1.0 P 1 1.00 1.07968 1.0 P 1 1.00 0.587952 1.0 P 1 1.00 0.334413 1.0 D 1 1.00 452.305 1.0 D 1 1.00 146.062 1.0 D 1 1.00 60.7955 1.0 D 1 1.00 29.3716 1.0 D 1 1.00 15.4115 1.0 D 1 1.00 6.99294 1.0 D 1 1.00 4.39288 1.0 D 1 1.00 1.60417 1.0 D 1 1.00 1.08034 1.0 D 1 1.00 0.510072 1.0 D 1 1.00 0.222055 1.0 F 1 1.00 111.978 1.0 F 1 1.00 35.8524 1.0 F 1 1.00 18.0759 1.0 F 1 1.00 7.77942 1.0 F 1 1.00 4.92106 1.0 F 1 1.00 2.56584 1.0 F 1 1.00 1.39644 1.0 F 1 1.00 0.873368 1.0 F 1 1.00 0.471172 1.0 G 1 1.00 52.818 1.0 G 1 1.00 19.6296 1.0 G 1 1.00 8.77607 1.0 G 1 1.00 4.38177 1.0 G 1 1.00 2.1759 1.0 G 1 1.00 1.20798 1.0 G 1 1.00 0.65486 1.0 H 1 1.00 32.9291 1.0 H 1 1.00 18.6989 1.0 H 1 1.00 8.31945 1.0 H 1 1.00 3.01904 1.0 H 1 1.00 1.08175 1.0 I 1 1.00 2.58368 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Rb 0 S 1 1.00 2.40932 1.0 S 1 1.00 2.18743 1.0 S 1 1.00 1.86649 1.0 S 1 1.00 0.92305 1.0 S 1 1.00 0.376418 1.0 S 1 1.00 0.204963 1.0 S 1 1.00 0.122751 1.0 S 1 1.00 0.0553003 1.0 S 1 1.00 0.0286974 1.0 S 1 1.00 0.0148826 1.0 P 1 1.00 4.28418 1.0 P 1 1.00 3.02451 1.0 P 1 1.00 1.97465 1.0 P 1 1.00 0.829684 1.0 P 1 1.00 0.586657 1.0 P 1 1.00 0.257967 1.0 P 1 1.00 0.137576 1.0 P 1 1.00 0.0546556 1.0 P 1 1.00 0.0224311 1.0 D 1 1.00 2.30574 1.0 D 1 1.00 1.84998 1.0 D 1 1.00 1.17007 1.0 D 1 1.00 0.641548 1.0 D 1 1.00 0.353852 1.0 D 1 1.00 0.192177 1.0 D 1 1.00 0.106176 1.0 D 1 1.00 0.0549845 1.0 F 1 1.00 3.47467 1.0 F 1 1.00 1.66273 1.0 F 1 1.00 0.929376 1.0 F 1 1.00 0.56182 1.0 F 1 1.00 0.308669 1.0 F 1 1.00 0.148576 1.0 F 1 1.00 0.0769885 1.0 G 1 1.00 3.2662 1.0 G 1 1.00 1.80824 1.0 G 1 1.00 0.872552 1.0 G 1 1.00 0.48834 1.0 G 1 1.00 0.220779 1.0 G 1 1.00 0.114433 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Sr 0 S 1 1.00 2.85124 1.0 S 1 1.00 2.42758 1.0 S 1 1.00 1.84544 1.0 S 1 1.00 0.820354 1.0 S 1 1.00 0.338003 1.0 S 1 1.00 0.200634 1.0 S 1 1.00 0.127926 1.0 S 1 1.00 0.0585827 1.0 S 1 1.00 0.0296874 1.0 S 1 1.00 0.0149103 1.0 P 1 1.00 4.89213 1.0 P 1 1.00 2.98154 1.0 P 1 1.00 1.76665 1.0 P 1 1.00 0.972511 1.0 P 1 1.00 0.496295 1.0 P 1 1.00 0.213441 1.0 P 1 1.00 0.105178 1.0 P 1 1.00 0.0503203 1.0 P 1 1.00 0.0204494 1.0 D 1 1.00 2.58969 1.0 D 1 1.00 1.83049 1.0 D 1 1.00 1.03731 1.0 D 1 1.00 0.658356 1.0 D 1 1.00 0.368319 1.0 D 1 1.00 0.140965 1.0 D 1 1.00 0.0936499 1.0 D 1 1.00 0.0544221 1.0 F 1 1.00 3.61513 1.0 F 1 1.00 1.90769 1.0 F 1 1.00 1.11691 1.0 F 1 1.00 0.608089 1.0 F 1 1.00 0.318842 1.0 F 1 1.00 0.152695 1.0 F 1 1.00 0.0757878 1.0 G 1 1.00 9 1.0 G 1 1.00 4.98908 1.0 G 1 1.00 2.01263 1.0 G 1 1.00 0.976147 1.0 G 1 1.00 0.367701 1.0 G 1 1.00 0.134089 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Y 0 S 1 1.00 3.27522 1.0 S 1 1.00 2.69631 1.0 S 1 1.00 1.96577 1.0 S 1 1.00 0.837969 1.0 S 1 1.00 0.368874 1.0 S 1 1.00 0.197095 1.0 S 1 1.00 0.120788 1.0 S 1 1.00 0.0550092 1.0 S 1 1.00 0.0286758 1.0 S 1 1.00 0.0148787 1.0 P 1 1.00 4.98604 1.0 P 1 1.00 3.3116 1.0 P 1 1.00 2.09262 1.0 P 1 1.00 0.950307 1.0 P 1 1.00 0.529667 1.0 P 1 1.00 0.281418 1.0 P 1 1.00 0.10907 1.0 P 1 1.00 0.0434872 1.0 P 1 1.00 0.0200329 1.0 D 1 1.00 2.86423 1.0 D 1 1.00 2.08095 1.0 D 1 1.00 1.21538 1.0 D 1 1.00 0.592831 1.0 D 1 1.00 0.37293 1.0 D 1 1.00 0.157471 1.0 D 1 1.00 0.0939541 1.0 D 1 1.00 0.0463582 1.0 F 1 1.00 3.66645 1.0 F 1 1.00 1.8841 1.0 F 1 1.00 0.968187 1.0 F 1 1.00 0.54313 1.0 F 1 1.00 0.312647 1.0 F 1 1.00 0.149383 1.0 F 1 1.00 0.0756767 1.0 G 1 1.00 1.43339 1.0 G 1 1.00 0.752341 1.0 G 1 1.00 0.40305 1.0 G 1 1.00 0.196319 1.0 G 1 1.00 0.112277 1.0 H 1 1.00 1.64839 1.0 H 1 1.00 0.964603 1.0 H 1 1.00 0.477605 1.0 H 1 1.00 0.229239 1.0 H 1 1.00 0.140123 1.0 I 1 1.00 0.565195 1.0 I 1 1.00 0.200585 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Zr 0 S 1 1.00 3.81017 1.0 S 1 1.00 2.92753 1.0 S 1 1.00 2.03874 1.0 S 1 1.00 0.959162 1.0 S 1 1.00 0.440121 1.0 S 1 1.00 0.220243 1.0 S 1 1.00 0.129692 1.0 S 1 1.00 0.0588905 1.0 S 1 1.00 0.0313792 1.0 S 1 1.00 0.0165312 1.0 P 1 1.00 5.13299 1.0 P 1 1.00 3.40625 1.0 P 1 1.00 2.26038 1.0 P 1 1.00 1.08561 1.0 P 1 1.00 0.524125 1.0 P 1 1.00 0.281609 1.0 P 1 1.00 0.119493 1.0 P 1 1.00 0.0468256 1.0 P 1 1.00 0.022264 1.0 D 1 1.00 3.18696 1.0 D 1 1.00 2.18947 1.0 D 1 1.00 1.43168 1.0 D 1 1.00 0.65186 1.0 D 1 1.00 0.380722 1.0 D 1 1.00 0.168669 1.0 D 1 1.00 0.105133 1.0 D 1 1.00 0.0520492 1.0 F 1 1.00 4.26751 1.0 F 1 1.00 2.13532 1.0 F 1 1.00 0.944287 1.0 F 1 1.00 0.572766 1.0 F 1 1.00 0.328513 1.0 F 1 1.00 0.172366 1.0 F 1 1.00 0.0855894 1.0 G 1 1.00 1.82347 1.0 G 1 1.00 1.04601 1.0 G 1 1.00 0.565215 1.0 G 1 1.00 0.251429 1.0 G 1 1.00 0.131021 1.0 H 1 1.00 1.84406 1.0 H 1 1.00 1.18805 1.0 H 1 1.00 0.660179 1.0 H 1 1.00 0.30435 1.0 H 1 1.00 0.11654 1.0 I 1 1.00 0.983968 1.0 I 1 1.00 0.360251 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Nb 0 S 1 1.00 3.97593 1.0 S 1 1.00 3.18727 1.0 S 1 1.00 2.31295 1.0 S 1 1.00 1.10199 1.0 S 1 1.00 0.530576 1.0 S 1 1.00 0.278851 1.0 S 1 1.00 0.162754 1.0 S 1 1.00 0.0718057 1.0 S 1 1.00 0.0379373 1.0 S 1 1.00 0.0199151 1.0 P 1 1.00 6.03438 1.0 P 1 1.00 3.89721 1.0 P 1 1.00 2.50706 1.0 P 1 1.00 1.20813 1.0 P 1 1.00 0.604406 1.0 P 1 1.00 0.34713 1.0 P 1 1.00 0.158447 1.0 P 1 1.00 0.0578515 1.0 P 1 1.00 0.0269981 1.0 D 1 1.00 3.31669 1.0 D 1 1.00 2.49999 1.0 D 1 1.00 1.71939 1.0 D 1 1.00 0.818604 1.0 D 1 1.00 0.488579 1.0 D 1 1.00 0.199969 1.0 D 1 1.00 0.125784 1.0 D 1 1.00 0.0622003 1.0 F 1 1.00 4.88806 1.0 F 1 1.00 2.32468 1.0 F 1 1.00 1.20306 1.0 F 1 1.00 0.712764 1.0 F 1 1.00 0.393045 1.0 F 1 1.00 0.196974 1.0 F 1 1.00 0.0980146 1.0 G 1 1.00 2.23009 1.0 G 1 1.00 1.25287 1.0 G 1 1.00 0.586625 1.0 G 1 1.00 0.307794 1.0 G 1 1.00 0.139231 1.0 H 1 1.00 2.44529 1.0 H 1 1.00 1.45838 1.0 H 1 1.00 0.783411 1.0 H 1 1.00 0.365504 1.0 H 1 1.00 0.139921 1.0 I 1 1.00 1.33554 1.0 I 1 1.00 0.46139 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Mo 0 S 1 1.00 4.28085 1.0 S 1 1.00 3.34097 1.0 S 1 1.00 2.56459 1.0 S 1 1.00 1.31167 1.0 S 1 1.00 0.651009 1.0 S 1 1.00 0.354883 1.0 S 1 1.00 0.207252 1.0 S 1 1.00 0.0899093 1.0 S 1 1.00 0.0469156 1.0 S 1 1.00 0.0246164 1.0 P 1 1.00 6.64478 1.0 P 1 1.00 4.32085 1.0 P 1 1.00 2.51326 1.0 P 1 1.00 1.30234 1.0 P 1 1.00 0.691592 1.0 P 1 1.00 0.321358 1.0 P 1 1.00 0.155608 1.0 P 1 1.00 0.067944 1.0 P 1 1.00 0.0307259 1.0 D 1 1.00 3.62095 1.0 D 1 1.00 2.70929 1.0 D 1 1.00 1.78073 1.0 D 1 1.00 0.905817 1.0 D 1 1.00 0.527674 1.0 D 1 1.00 0.259793 1.0 D 1 1.00 0.153785 1.0 D 1 1.00 0.0806813 1.0 F 1 1.00 4.73985 1.0 F 1 1.00 2.9346 1.0 F 1 1.00 1.42093 1.0 F 1 1.00 0.816517 1.0 F 1 1.00 0.443683 1.0 F 1 1.00 0.228423 1.0 F 1 1.00 0.105867 1.0 G 1 1.00 2.5889 1.0 G 1 1.00 1.6215 1.0 G 1 1.00 0.725741 1.0 G 1 1.00 0.417613 1.0 G 1 1.00 0.17551 1.0 H 1 1.00 2.78153 1.0 H 1 1.00 1.86529 1.0 H 1 1.00 0.986259 1.0 H 1 1.00 0.452636 1.0 H 1 1.00 0.1746 1.0 I 1 1.00 1.78175 1.0 I 1 1.00 0.619009 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Tc 0 S 1 1.00 4.49193 1.0 S 1 1.00 3.66041 1.0 S 1 1.00 2.79606 1.0 S 1 1.00 1.7907 1.0 S 1 1.00 0.891298 1.0 S 1 1.00 0.437471 1.0 S 1 1.00 0.243109 1.0 S 1 1.00 0.105689 1.0 S 1 1.00 0.0593362 1.0 S 1 1.00 0.0321394 1.0 P 1 1.00 6.97813 1.0 P 1 1.00 4.57082 1.0 P 1 1.00 2.86032 1.0 P 1 1.00 1.4576 1.0 P 1 1.00 0.830117 1.0 P 1 1.00 0.372345 1.0 P 1 1.00 0.189139 1.0 P 1 1.00 0.101851 1.0 P 1 1.00 0.0370187 1.0 D 1 1.00 4.94132 1.0 D 1 1.00 3.67892 1.0 D 1 1.00 2.56275 1.0 D 1 1.00 1.42654 1.0 D 1 1.00 0.71637 1.0 D 1 1.00 0.348849 1.0 D 1 1.00 0.232612 1.0 D 1 1.00 0.119734 1.0 F 1 1.00 5.26096 1.0 F 1 1.00 3.44147 1.0 F 1 1.00 1.8031 1.0 F 1 1.00 1.01046 1.0 F 1 1.00 0.51687 1.0 F 1 1.00 0.270571 1.0 F 1 1.00 0.129391 1.0 G 1 1.00 2.9574 1.0 G 1 1.00 1.96062 1.0 G 1 1.00 0.870634 1.0 G 1 1.00 0.484084 1.0 G 1 1.00 0.202836 1.0 H 1 1.00 3.62979 1.0 H 1 1.00 2.30937 1.0 H 1 1.00 1.20446 1.0 H 1 1.00 0.545167 1.0 H 1 1.00 0.227265 1.0 I 1 1.00 2.22646 1.0 I 1 1.00 0.766407 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Ru 0 S 1 1.00 5.0036 1.0 S 1 1.00 3.99345 1.0 S 1 1.00 3.02709 1.0 S 1 1.00 1.97456 1.0 S 1 1.00 0.994893 1.0 S 1 1.00 0.477814 1.0 S 1 1.00 0.267076 1.0 S 1 1.00 0.117052 1.0 S 1 1.00 0.065799 1.0 S 1 1.00 0.0356579 1.0 P 1 1.00 7.75876 1.0 P 1 1.00 5.14661 1.0 P 1 1.00 3.28423 1.0 P 1 1.00 1.67149 1.0 P 1 1.00 0.935221 1.0 P 1 1.00 0.41974 1.0 P 1 1.00 0.204411 1.0 P 1 1.00 0.104135 1.0 P 1 1.00 0.0391488 1.0 D 1 1.00 5.95626 1.0 D 1 1.00 4.0876 1.0 D 1 1.00 2.84717 1.0 D 1 1.00 1.50863 1.0 D 1 1.00 0.795783 1.0 D 1 1.00 0.387287 1.0 D 1 1.00 0.257581 1.0 D 1 1.00 0.13295 1.0 F 1 1.00 5.91318 1.0 F 1 1.00 3.96594 1.0 F 1 1.00 2.17524 1.0 F 1 1.00 1.12983 1.0 F 1 1.00 0.573055 1.0 F 1 1.00 0.300742 1.0 F 1 1.00 0.15832 1.0 G 1 1.00 3.33182 1.0 G 1 1.00 2.314 1.0 G 1 1.00 0.950126 1.0 G 1 1.00 0.561634 1.0 G 1 1.00 0.224445 1.0 H 1 1.00 4.03498 1.0 H 1 1.00 2.67254 1.0 H 1 1.00 1.41113 1.0 H 1 1.00 0.645595 1.0 H 1 1.00 0.25842 1.0 I 1 1.00 2.77347 1.0 I 1 1.00 0.966762 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Rh 0 S 1 1.00 5.32371 1.0 S 1 1.00 4.45057 1.0 S 1 1.00 3.45235 1.0 S 1 1.00 2.17373 1.0 S 1 1.00 1.08026 1.0 S 1 1.00 0.53816 1.0 S 1 1.00 0.298348 1.0 S 1 1.00 0.129548 1.0 S 1 1.00 0.0725071 1.0 S 1 1.00 0.0392446 1.0 P 1 1.00 8.82766 1.0 P 1 1.00 5.5601 1.0 P 1 1.00 3.30498 1.0 P 1 1.00 1.73554 1.0 P 1 1.00 1.0252 1.0 P 1 1.00 0.450287 1.0 P 1 1.00 0.229866 1.0 P 1 1.00 0.121123 1.0 P 1 1.00 0.0435537 1.0 D 1 1.00 6.88995 1.0 D 1 1.00 5.84925 1.0 D 1 1.00 4.46854 1.0 D 1 1.00 1.76318 1.0 D 1 1.00 1.01936 1.0 D 1 1.00 0.469171 1.0 D 1 1.00 0.288614 1.0 D 1 1.00 0.1472 1.0 F 1 1.00 6.6824 1.0 F 1 1.00 4.49481 1.0 F 1 1.00 2.38909 1.0 F 1 1.00 1.27547 1.0 F 1 1.00 0.606005 1.0 F 1 1.00 0.305161 1.0 F 1 1.00 0.173624 1.0 G 1 1.00 3.7556 1.0 G 1 1.00 2.5985 1.0 G 1 1.00 1.05518 1.0 G 1 1.00 0.572912 1.0 G 1 1.00 0.223781 1.0 H 1 1.00 4.76029 1.0 H 1 1.00 3.14426 1.0 H 1 1.00 1.61216 1.0 H 1 1.00 0.718263 1.0 H 1 1.00 0.274184 1.0 I 1 1.00 3.22326 1.0 I 1 1.00 1.14292 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Pd 0 S 1 1.00 5.2038 1.0 S 1 1.00 4.43613 1.0 S 1 1.00 3.91193 1.0 S 1 1.00 2.58906 1.0 S 1 1.00 1.29218 1.0 S 1 1.00 0.648569 1.0 S 1 1.00 0.341883 1.0 S 1 1.00 0.144598 1.0 S 1 1.00 0.0803538 1.0 S 1 1.00 0.0432994 1.0 P 1 1.00 8.84083 1.0 P 1 1.00 5.85009 1.0 P 1 1.00 3.60365 1.0 P 1 1.00 1.78527 1.0 P 1 1.00 1.11037 1.0 P 1 1.00 0.502089 1.0 P 1 1.00 0.256906 1.0 P 1 1.00 0.139478 1.0 P 1 1.00 0.0481606 1.0 D 1 1.00 8.69331 1.0 D 1 1.00 6.13593 1.0 D 1 1.00 4.027 1.0 D 1 1.00 2.18005 1.0 D 1 1.00 1.04711 1.0 D 1 1.00 0.544168 1.0 D 1 1.00 0.317717 1.0 D 1 1.00 0.167311 1.0 F 1 1.00 7.36449 1.0 F 1 1.00 4.92362 1.0 F 1 1.00 2.6669 1.0 F 1 1.00 1.38913 1.0 F 1 1.00 0.664737 1.0 F 1 1.00 0.313603 1.0 F 1 1.00 0.188201 1.0 G 1 1.00 4.12716 1.0 G 1 1.00 2.95626 1.0 G 1 1.00 1.19119 1.0 G 1 1.00 0.637792 1.0 G 1 1.00 0.252551 1.0 H 1 1.00 5.32608 1.0 H 1 1.00 3.53598 1.0 H 1 1.00 1.82946 1.0 H 1 1.00 0.822234 1.0 H 1 1.00 0.312938 1.0 I 1 1.00 3.67724 1.0 I 1 1.00 1.34429 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Ag 0 S 1 1.00 7.99193 1.0 S 1 1.00 6.07814 1.0 S 1 1.00 5.26284 1.0 S 1 1.00 3.74716 1.0 S 1 1.00 1.65582 1.0 S 1 1.00 0.805049 1.0 S 1 1.00 0.45834 1.0 S 1 1.00 0.199696 1.0 S 1 1.00 0.110432 1.0 S 1 1.00 0.0579185 1.0 P 1 1.00 9.45441 1.0 P 1 1.00 6.32727 1.0 P 1 1.00 3.80115 1.0 P 1 1.00 1.82306 1.0 P 1 1.00 1.11837 1.0 P 1 1.00 0.594102 1.0 P 1 1.00 0.312767 1.0 P 1 1.00 0.137749 1.0 P 1 1.00 0.0594637 1.0 D 1 1.00 10.7854 1.0 D 1 1.00 6.85906 1.0 D 1 1.00 4.45408 1.0 D 1 1.00 2.36836 1.0 D 1 1.00 1.20362 1.0 D 1 1.00 0.602159 1.0 D 1 1.00 0.363515 1.0 D 1 1.00 0.181863 1.0 F 1 1.00 7.88201 1.0 F 1 1.00 5.57956 1.0 F 1 1.00 2.97204 1.0 F 1 1.00 1.58781 1.0 F 1 1.00 0.843724 1.0 F 1 1.00 0.468744 1.0 F 1 1.00 0.226676 1.0 G 1 1.00 4.46459 1.0 G 1 1.00 3.37589 1.0 G 1 1.00 1.34293 1.0 G 1 1.00 0.793023 1.0 G 1 1.00 0.318127 1.0 H 1 1.00 5.9284 1.0 H 1 1.00 3.97867 1.0 H 1 1.00 2.0722 1.0 H 1 1.00 0.957463 1.0 H 1 1.00 0.378833 1.0 I 1 1.00 4.12116 1.0 I 1 1.00 1.57098 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Cd 0 S 1 1.00 11.1498 1.0 S 1 1.00 8.74365 1.0 S 1 1.00 7.18775 1.0 S 1 1.00 4.46384 1.0 S 1 1.00 2.10351 1.0 S 1 1.00 1.04843 1.0 S 1 1.00 0.630363 1.0 S 1 1.00 0.277283 1.0 S 1 1.00 0.147793 1.0 S 1 1.00 0.0788029 1.0 P 1 1.00 10.5378 1.0 P 1 1.00 6.82939 1.0 P 1 1.00 4.46248 1.0 P 1 1.00 2.61206 1.0 P 1 1.00 1.35008 1.0 P 1 1.00 0.793381 1.0 P 1 1.00 0.432108 1.0 P 1 1.00 0.180428 1.0 P 1 1.00 0.0811893 1.0 D 1 1.00 15.0189 1.0 D 1 1.00 8.05214 1.0 D 1 1.00 4.31093 1.0 D 1 1.00 2.72516 1.0 D 1 1.00 1.40415 1.0 D 1 1.00 0.791267 1.0 D 1 1.00 0.505986 1.0 D 1 1.00 0.224961 1.0 F 1 1.00 8.41053 1.0 F 1 1.00 6.5081 1.0 F 1 1.00 3.34532 1.0 F 1 1.00 1.85214 1.0 F 1 1.00 0.970231 1.0 F 1 1.00 0.627811 1.0 F 1 1.00 0.258225 1.0 G 1 1.00 5.09256 1.0 G 1 1.00 3.79402 1.0 G 1 1.00 1.60886 1.0 G 1 1.00 1.01535 1.0 G 1 1.00 0.418462 1.0 H 1 1.00 6.63764 1.0 H 1 1.00 4.47282 1.0 H 1 1.00 2.38064 1.0 H 1 1.00 1.12763 1.0 H 1 1.00 0.460695 1.0 I 1 1.00 4.66464 1.0 I 1 1.00 1.81328 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** In 0 S 1 1.00 9.8683 1.0 S 1 1.00 8.31727 1.0 S 1 1.00 6.58479 1.0 S 1 1.00 4.26997 1.0 S 1 1.00 1.62012 1.0 S 1 1.00 0.90776 1.0 S 1 1.00 0.642593 1.0 S 1 1.00 0.206092 1.0 S 1 1.00 0.280273 1.0 S 1 1.00 0.0943491 1.0 P 1 1.00 9.79506 1.0 P 1 1.00 7.02716 1.0 P 1 1.00 4.58959 1.0 P 1 1.00 3.36451 1.0 P 1 1.00 2.03394 1.0 P 1 1.00 1.30382 1.0 P 1 1.00 0.547395 1.0 P 1 1.00 0.255588 1.0 P 1 1.00 0.168191 1.0 P 1 1.00 0.103123 1.0 D 1 1.00 9.95334 1.0 D 1 1.00 7.86572 1.0 D 1 1.00 5.49689 1.0 D 1 1.00 2.27597 1.0 D 1 1.00 1.41821 1.0 D 1 1.00 0.7906 1.0 D 1 1.00 0.444755 1.0 D 1 1.00 0.254555 1.0 D 1 1.00 0.132564 1.0 F 1 1.00 7.73445 1.0 F 1 1.00 6.45423 1.0 F 1 1.00 3.42846 1.0 F 1 1.00 1.8916 1.0 F 1 1.00 1.02569 1.0 F 1 1.00 0.521637 1.0 F 1 1.00 0.25299 1.0 F 1 1.00 0.132519 1.0 G 1 1.00 9.96977 1.0 G 1 1.00 6.08683 1.0 G 1 1.00 2.76656 1.0 G 1 1.00 1.09267 1.0 G 1 1.00 0.49341 1.0 G 1 1.00 0.242726 1.0 H 1 1.00 6.54768 1.0 H 1 1.00 3.81076 1.0 H 1 1.00 2.1941 1.0 H 1 1.00 0.958108 1.0 H 1 1.00 0.43957 1.0 I 1 1.00 1.89468 1.0 I 1 1.00 0.781933 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Sn 0 S 1 1.00 10.1362 1.0 S 1 1.00 8.20232 1.0 S 1 1.00 6.29536 1.0 S 1 1.00 4.15765 1.0 S 1 1.00 1.71005 1.0 S 1 1.00 0.929802 1.0 S 1 1.00 0.639989 1.0 S 1 1.00 0.251578 1.0 S 1 1.00 0.309403 1.0 S 1 1.00 0.130054 1.0 P 1 1.00 10.6187 1.0 P 1 1.00 7.92777 1.0 P 1 1.00 5.39252 1.0 P 1 1.00 3.26418 1.0 P 1 1.00 2.37207 1.0 P 1 1.00 1.13988 1.0 P 1 1.00 0.644926 1.0 P 1 1.00 0.335947 1.0 P 1 1.00 0.225912 1.0 P 1 1.00 0.125362 1.0 D 1 1.00 10.2723 1.0 D 1 1.00 8.12477 1.0 D 1 1.00 5.90823 1.0 D 1 1.00 2.66145 1.0 D 1 1.00 1.62443 1.0 D 1 1.00 0.922834 1.0 D 1 1.00 0.532072 1.0 D 1 1.00 0.306583 1.0 D 1 1.00 0.160132 1.0 F 1 1.00 8.52562 1.0 F 1 1.00 7.193 1.0 F 1 1.00 3.95608 1.0 F 1 1.00 2.1975 1.0 F 1 1.00 1.22505 1.0 F 1 1.00 0.579022 1.0 F 1 1.00 0.321064 1.0 F 1 1.00 0.150182 1.0 G 1 1.00 11.0224 1.0 G 1 1.00 6.8382 1.0 G 1 1.00 3.0978 1.0 G 1 1.00 1.31943 1.0 G 1 1.00 0.573506 1.0 G 1 1.00 0.291896 1.0 H 1 1.00 7.36598 1.0 H 1 1.00 4.20506 1.0 H 1 1.00 2.49949 1.0 H 1 1.00 1.10026 1.0 H 1 1.00 0.486327 1.0 I 1 1.00 2.17972 1.0 I 1 1.00 0.900978 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Sb 0 S 1 1.00 11.361 1.0 S 1 1.00 9.47307 1.0 S 1 1.00 7.45115 1.0 S 1 1.00 4.83187 1.0 S 1 1.00 1.68149 1.0 S 1 1.00 0.931953 1.0 S 1 1.00 0.640398 1.0 S 1 1.00 0.195319 1.0 S 1 1.00 0.307799 1.0 S 1 1.00 0.0965437 1.0 P 1 1.00 12.6188 1.0 P 1 1.00 8.18653 1.0 P 1 1.00 6.29733 1.0 P 1 1.00 3.71875 1.0 P 1 1.00 2.46883 1.0 P 1 1.00 1.63752 1.0 P 1 1.00 0.680662 1.0 P 1 1.00 0.447125 1.0 P 1 1.00 0.253476 1.0 P 1 1.00 0.142159 1.0 D 1 1.00 11.6965 1.0 D 1 1.00 9.26877 1.0 D 1 1.00 6.61421 1.0 D 1 1.00 2.68746 1.0 D 1 1.00 1.57867 1.0 D 1 1.00 0.69895 1.0 D 1 1.00 0.419793 1.0 D 1 1.00 0.242327 1.0 D 1 1.00 0.11925 1.0 F 1 1.00 9.66116 1.0 F 1 1.00 8.15421 1.0 F 1 1.00 4.41782 1.0 F 1 1.00 2.42982 1.0 F 1 1.00 1.42461 1.0 F 1 1.00 0.672685 1.0 F 1 1.00 0.392758 1.0 F 1 1.00 0.19846 1.0 G 1 1.00 10.3339 1.0 G 1 1.00 8.35358 1.0 G 1 1.00 3.47468 1.0 G 1 1.00 1.57161 1.0 G 1 1.00 0.663646 1.0 G 1 1.00 0.339894 1.0 H 1 1.00 8.41021 1.0 H 1 1.00 4.98119 1.0 H 1 1.00 2.90916 1.0 H 1 1.00 1.28567 1.0 H 1 1.00 0.564299 1.0 I 1 1.00 2.49625 1.0 I 1 1.00 1.04552 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Te 0 S 1 1.00 13.2219 1.0 S 1 1.00 10.7668 1.0 S 1 1.00 8.2875 1.0 S 1 1.00 5.43404 1.0 S 1 1.00 2.18448 1.0 S 1 1.00 1.2683 1.0 S 1 1.00 0.870697 1.0 S 1 1.00 0.23166 1.0 S 1 1.00 0.390604 1.0 S 1 1.00 0.107212 1.0 P 1 1.00 12.4377 1.0 P 1 1.00 8.70781 1.0 P 1 1.00 6.43137 1.0 P 1 1.00 4.40524 1.0 P 1 1.00 2.70797 1.0 P 1 1.00 1.76988 1.0 P 1 1.00 0.769929 1.0 P 1 1.00 0.505361 1.0 P 1 1.00 0.283056 1.0 P 1 1.00 0.161694 1.0 D 1 1.00 12.6417 1.0 D 1 1.00 9.72951 1.0 D 1 1.00 7.01411 1.0 D 1 1.00 2.87307 1.0 D 1 1.00 1.68317 1.0 D 1 1.00 0.797188 1.0 D 1 1.00 0.505546 1.0 D 1 1.00 0.279261 1.0 D 1 1.00 0.137909 1.0 F 1 1.00 10.4792 1.0 F 1 1.00 8.87856 1.0 F 1 1.00 5.00443 1.0 F 1 1.00 2.76087 1.0 F 1 1.00 1.61266 1.0 F 1 1.00 0.704485 1.0 F 1 1.00 0.415511 1.0 F 1 1.00 0.211357 1.0 G 1 1.00 11.3757 1.0 G 1 1.00 8.5796 1.0 G 1 1.00 3.71411 1.0 G 1 1.00 1.74 1.0 G 1 1.00 0.72675 1.0 G 1 1.00 0.361325 1.0 H 1 1.00 9.0838 1.0 H 1 1.00 5.51815 1.0 H 1 1.00 3.27263 1.0 H 1 1.00 1.43741 1.0 H 1 1.00 0.60616 1.0 I 1 1.00 2.86018 1.0 I 1 1.00 1.12366 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** I 0 S 1 1.00 13.5384 1.0 S 1 1.00 11.1473 1.0 S 1 1.00 8.67934 1.0 S 1 1.00 5.72747 1.0 S 1 1.00 2.27593 1.0 S 1 1.00 1.34882 1.0 S 1 1.00 0.938415 1.0 S 1 1.00 0.263361 1.0 S 1 1.00 0.434916 1.0 S 1 1.00 0.120969 1.0 P 1 1.00 13.8784 1.0 P 1 1.00 9.30945 1.0 P 1 1.00 7.953 1.0 P 1 1.00 4.62742 1.0 P 1 1.00 2.63581 1.0 P 1 1.00 1.71033 1.0 P 1 1.00 0.770741 1.0 P 1 1.00 0.52666 1.0 P 1 1.00 0.307385 1.0 P 1 1.00 0.182453 1.0 D 1 1.00 13.165 1.0 D 1 1.00 10.3952 1.0 D 1 1.00 7.74401 1.0 D 1 1.00 3.14516 1.0 D 1 1.00 1.86353 1.0 D 1 1.00 0.962599 1.0 D 1 1.00 0.576001 1.0 D 1 1.00 0.314296 1.0 D 1 1.00 0.152534 1.0 F 1 1.00 10.9343 1.0 F 1 1.00 9.31703 1.0 F 1 1.00 5.0844 1.0 F 1 1.00 2.86526 1.0 F 1 1.00 1.69526 1.0 F 1 1.00 0.844051 1.0 F 1 1.00 0.504388 1.0 F 1 1.00 0.255181 1.0 G 1 1.00 11.4327 1.0 G 1 1.00 9.76188 1.0 G 1 1.00 4.11428 1.0 G 1 1.00 2.0696 1.0 G 1 1.00 0.828747 1.0 G 1 1.00 0.421792 1.0 H 1 1.00 9.6434 1.0 H 1 1.00 5.34137 1.0 H 1 1.00 3.32299 1.0 H 1 1.00 1.55381 1.0 H 1 1.00 0.679743 1.0 I 1 1.00 2.87887 1.0 I 1 1.00 1.21688 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Xe 0 S 1 1.00 14.8669 1.0 S 1 1.00 12.5954 1.0 S 1 1.00 8.90461 1.0 S 1 1.00 5.13808 1.0 S 1 1.00 2.64639 1.0 S 1 1.00 1.33806 1.0 S 1 1.00 0.954681 1.0 S 1 1.00 0.297376 1.0 S 1 1.00 0.475819 1.0 S 1 1.00 0.136622 1.0 P 1 1.00 15.2418 1.0 P 1 1.00 10.6915 1.0 P 1 1.00 8.76451 1.0 P 1 1.00 5.62672 1.0 P 1 1.00 3.61603 1.0 P 1 1.00 1.86836 1.0 P 1 1.00 0.862638 1.0 P 1 1.00 0.630118 1.0 P 1 1.00 0.378645 1.0 P 1 1.00 0.222071 1.0 D 1 1.00 13.8679 1.0 D 1 1.00 11.9096 1.0 D 1 1.00 8.05734 1.0 D 1 1.00 3.96681 1.0 D 1 1.00 2.06636 1.0 D 1 1.00 1.04541 1.0 D 1 1.00 0.656188 1.0 D 1 1.00 0.3659 1.0 D 1 1.00 0.171765 1.0 F 1 1.00 12.6074 1.0 F 1 1.00 9.04608 1.0 F 1 1.00 5.72342 1.0 F 1 1.00 3.14066 1.0 F 1 1.00 1.88857 1.0 F 1 1.00 0.956736 1.0 F 1 1.00 0.588581 1.0 F 1 1.00 0.307072 1.0 G 1 1.00 12.5779 1.0 G 1 1.00 10.9055 1.0 G 1 1.00 4.55179 1.0 G 1 1.00 2.36655 1.0 G 1 1.00 0.940839 1.0 G 1 1.00 0.495632 1.0 H 1 1.00 10.649 1.0 H 1 1.00 5.80873 1.0 H 1 1.00 3.63067 1.0 H 1 1.00 1.75795 1.0 H 1 1.00 0.762893 1.0 I 1 1.00 3.12303 1.0 I 1 1.00 1.36558 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Cs 0 S 1 1.00 3.65344 1.0 S 1 1.00 2.08946 1.0 S 1 1.00 1.75195 1.0 S 1 1.00 0.908567 1.0 S 1 1.00 0.393494 1.0 S 1 1.00 0.212999 1.0 S 1 1.00 0.125327 1.0 S 1 1.00 0.0570346 1.0 S 1 1.00 0.0297405 1.0 S 1 1.00 0.0152169 1.0 P 1 1.00 4.44992 1.0 P 1 1.00 3.25756 1.0 P 1 1.00 2.23025 1.0 P 1 1.00 0.809887 1.0 P 1 1.00 0.52545 1.0 P 1 1.00 0.245641 1.0 P 1 1.00 0.125099 1.0 P 1 1.00 0.0507431 1.0 P 1 1.00 0.0241061 1.0 D 1 1.00 2.4815 1.0 D 1 1.00 1.97025 1.0 D 1 1.00 1.12235 1.0 D 1 1.00 0.475473 1.0 D 1 1.00 0.332575 1.0 D 1 1.00 0.207167 1.0 D 1 1.00 0.116025 1.0 D 1 1.00 0.0546601 1.0 F 1 1.00 2.84004 1.0 F 1 1.00 1.63211 1.0 F 1 1.00 1.28917 1.0 F 1 1.00 0.638551 1.0 F 1 1.00 0.316225 1.0 F 1 1.00 0.149397 1.0 F 1 1.00 0.0833113 1.0 G 1 1.00 2.18802 1.0 G 1 1.00 1.30041 1.0 G 1 1.00 0.606915 1.0 G 1 1.00 0.370634 1.0 G 1 1.00 0.163061 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Ba 0 S 1 1.00 4.65993 1.0 S 1 1.00 2.40623 1.0 S 1 1.00 1.7237 1.0 S 1 1.00 1.23649 1.0 S 1 1.00 0.456217 1.0 S 1 1.00 0.239546 1.0 S 1 1.00 0.118488 1.0 S 1 1.00 0.0752811 1.0 S 1 1.00 0.0449985 1.0 S 1 1.00 0.026385 1.0 P 1 1.00 4.76 1.0 P 1 1.00 3.98447 1.0 P 1 1.00 2.27811 1.0 P 1 1.00 1.05273 1.0 P 1 1.00 0.613183 1.0 P 1 1.00 0.29469 1.0 P 1 1.00 0.146878 1.0 P 1 1.00 0.0711175 1.0 P 1 1.00 0.0361198 1.0 D 1 1.00 2.69865 1.0 D 1 1.00 2.1926 1.0 D 1 1.00 1.23781 1.0 D 1 1.00 0.588295 1.0 D 1 1.00 0.354628 1.0 D 1 1.00 0.176485 1.0 D 1 1.00 0.074593 1.0 D 1 1.00 0.0511759 1.0 F 1 1.00 3.10759 1.0 F 1 1.00 2.00916 1.0 F 1 1.00 1.01393 1.0 F 1 1.00 0.550153 1.0 F 1 1.00 0.31782 1.0 F 1 1.00 0.123814 1.0 F 1 1.00 0.0639763 1.0 G 1 1.00 1.35381 1.0 G 1 1.00 0.928059 1.0 G 1 1.00 0.575588 1.0 G 1 1.00 0.245484 1.0 H 1 1.00 0.831955 1.0 H 1 1.00 0.181189 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** La 0 S 1 1.00 3.42084 1.0 S 1 1.00 2.91406 1.0 S 1 1.00 2.22368 1.0 S 1 1.00 1.09867 1.0 S 1 1.00 0.525639 1.0 S 1 1.00 0.309292 1.0 S 1 1.00 0.198458 1.0 S 1 1.00 0.0769193 1.0 S 1 1.00 0.022483 1.0 S 1 1.00 0.00658381 1.0 P 1 1.00 2.46772 1.0 P 1 1.00 1.94509 1.0 P 1 1.00 1.41268 1.0 P 1 1.00 0.846396 1.0 P 1 1.00 0.468898 1.0 P 1 1.00 0.263687 1.0 P 1 1.00 0.13599 1.0 P 1 1.00 0.0716605 1.0 P 1 1.00 0.0341657 1.0 D 1 1.00 4.19154 1.0 D 1 1.00 2.11743 1.0 D 1 1.00 1.23846 1.0 D 1 1.00 0.86016 1.0 D 1 1.00 0.424974 1.0 D 1 1.00 0.222851 1.0 D 1 1.00 0.109365 1.0 D 1 1.00 0.0339756 1.0 F 1 1.00 3.35616 1.0 F 1 1.00 1.80586 1.0 F 1 1.00 1.12753 1.0 F 1 1.00 0.525113 1.0 F 1 1.00 0.325459 1.0 F 1 1.00 0.142576 1.0 F 1 1.00 0.0762165 1.0 G 1 1.00 3.26741 1.0 G 1 1.00 1.05966 1.0 G 1 1.00 0.581174 1.0 G 1 1.00 0.292277 1.0 G 1 1.00 0.159194 1.0 H 1 1.00 1.55037 1.0 H 1 1.00 0.863212 1.0 H 1 1.00 0.50111 1.0 H 1 1.00 0.250532 1.0 H 1 1.00 0.153026 1.0 I 1 1.00 0.591024 1.0 I 1 1.00 0.247257 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Hf 0 S 1 1.00 3.6222 1.0 S 1 1.00 3.06818 1.0 S 1 1.00 2.35361 1.0 S 1 1.00 1.24898 1.0 S 1 1.00 0.49512 1.0 S 1 1.00 0.240072 1.0 S 1 1.00 0.134886 1.0 S 1 1.00 0.0628668 1.0 S 1 1.00 0.0335204 1.0 S 1 1.00 0.0171312 1.0 P 1 1.00 5.58157 1.0 P 1 1.00 3.83413 1.0 P 1 1.00 2.47162 1.0 P 1 1.00 1.1855 1.0 P 1 1.00 0.796138 1.0 P 1 1.00 0.32411 1.0 P 1 1.00 0.114205 1.0 P 1 1.00 0.0836749 1.0 P 1 1.00 0.0275586 1.0 D 1 1.00 7.4859 1.0 D 1 1.00 4.81424 1.0 D 1 1.00 2.01858 1.0 D 1 1.00 1.11712 1.0 D 1 1.00 0.599178 1.0 D 1 1.00 0.354042 1.0 D 1 1.00 0.158839 1.0 D 1 1.00 0.073847 1.0 F 1 1.00 4.64927 1.0 F 1 1.00 2.04689 1.0 F 1 1.00 1.08468 1.0 F 1 1.00 0.733634 1.0 F 1 1.00 0.38688 1.0 F 1 1.00 0.168482 1.0 F 1 1.00 0.0737354 1.0 G 1 1.00 3.7516 1.0 G 1 1.00 1.58676 1.0 G 1 1.00 0.810577 1.0 G 1 1.00 0.370983 1.0 G 1 1.00 0.176705 1.0 H 1 1.00 1.55419 1.0 H 1 1.00 0.94246 1.0 H 1 1.00 0.606055 1.0 H 1 1.00 0.297288 1.0 H 1 1.00 0.14584 1.0 I 1 1.00 0.870041 1.0 I 1 1.00 0.322739 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Ta 0 S 1 1.00 4.0079 1.0 S 1 1.00 3.27179 1.0 S 1 1.00 2.41807 1.0 S 1 1.00 1.14518 1.0 S 1 1.00 0.539685 1.0 S 1 1.00 0.281342 1.0 S 1 1.00 0.163388 1.0 S 1 1.00 0.0718325 1.0 S 1 1.00 0.037951 1.0 S 1 1.00 0.0199151 1.0 P 1 1.00 6.30068 1.0 P 1 1.00 4.20712 1.0 P 1 1.00 2.82413 1.0 P 1 1.00 1.52108 1.0 P 1 1.00 0.806069 1.0 P 1 1.00 0.41759 1.0 P 1 1.00 0.16287 1.0 P 1 1.00 0.0613915 1.0 P 1 1.00 0.027612 1.0 D 1 1.00 5.99718 1.0 D 1 1.00 4.19687 1.0 D 1 1.00 2.74288 1.0 D 1 1.00 1.18865 1.0 D 1 1.00 0.795478 1.0 D 1 1.00 0.327524 1.0 D 1 1.00 0.15951 1.0 D 1 1.00 0.0647098 1.0 F 1 1.00 4.82474 1.0 F 1 1.00 2.20907 1.0 F 1 1.00 1.19457 1.0 F 1 1.00 0.727921 1.0 F 1 1.00 0.400656 1.0 F 1 1.00 0.19398 1.0 F 1 1.00 0.0821106 1.0 G 1 1.00 5.10192 1.0 G 1 1.00 1.83697 1.0 G 1 1.00 0.932426 1.0 G 1 1.00 0.396829 1.0 G 1 1.00 0.190405 1.0 H 1 1.00 2.5706 1.0 H 1 1.00 1.36347 1.0 H 1 1.00 0.616461 1.0 H 1 1.00 0.292809 1.0 H 1 1.00 0.150952 1.0 I 1 1.00 1.13594 1.0 I 1 1.00 0.415338 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** W 0 S 1 1.00 4.06352 1.0 S 1 1.00 3.28883 1.0 S 1 1.00 2.60442 1.0 S 1 1.00 1.42296 1.0 S 1 1.00 0.65363 1.0 S 1 1.00 0.353028 1.0 S 1 1.00 0.210166 1.0 S 1 1.00 0.0922672 1.0 S 1 1.00 0.0475992 1.0 S 1 1.00 0.0247841 1.0 P 1 1.00 7.15912 1.0 P 1 1.00 4.60136 1.0 P 1 1.00 2.70837 1.0 P 1 1.00 1.63162 1.0 P 1 1.00 1.01324 1.0 P 1 1.00 0.482026 1.0 P 1 1.00 0.221773 1.0 P 1 1.00 0.0992497 1.0 P 1 1.00 0.0362572 1.0 D 1 1.00 5.86657 1.0 D 1 1.00 4.40282 1.0 D 1 1.00 2.84509 1.0 D 1 1.00 1.33483 1.0 D 1 1.00 0.73171 1.0 D 1 1.00 0.336935 1.0 D 1 1.00 0.175974 1.0 D 1 1.00 0.0929056 1.0 F 1 1.00 3.75547 1.0 F 1 1.00 2.62184 1.0 F 1 1.00 1.27064 1.0 F 1 1.00 0.86833 1.0 F 1 1.00 0.427222 1.0 F 1 1.00 0.20236 1.0 F 1 1.00 0.0980546 1.0 G 1 1.00 5.42584 1.0 G 1 1.00 2.01591 1.0 G 1 1.00 1.06067 1.0 G 1 1.00 0.446825 1.0 G 1 1.00 0.22461 1.0 H 1 1.00 2.59472 1.0 H 1 1.00 1.64519 1.0 H 1 1.00 0.902816 1.0 H 1 1.00 0.435714 1.0 H 1 1.00 0.223465 1.0 I 1 1.00 1.4341 1.0 I 1 1.00 0.522482 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Re 0 S 1 1.00 3.96623 1.0 S 1 1.00 3.35769 1.0 S 1 1.00 2.66766 1.0 S 1 1.00 1.75997 1.0 S 1 1.00 0.859305 1.0 S 1 1.00 0.443844 1.0 S 1 1.00 0.258557 1.0 S 1 1.00 0.111777 1.0 S 1 1.00 0.0611434 1.0 S 1 1.00 0.032566 1.0 P 1 1.00 6.55182 1.0 P 1 1.00 4.32056 1.0 P 1 1.00 2.8034 1.0 P 1 1.00 1.55266 1.0 P 1 1.00 0.930163 1.0 P 1 1.00 0.441897 1.0 P 1 1.00 0.214189 1.0 P 1 1.00 0.113831 1.0 P 1 1.00 0.0414245 1.0 D 1 1.00 5.79937 1.0 D 1 1.00 4.71739 1.0 D 1 1.00 3.2733 1.0 D 1 1.00 1.44484 1.0 D 1 1.00 0.870746 1.0 D 1 1.00 0.411213 1.0 D 1 1.00 0.270115 1.0 D 1 1.00 0.154447 1.0 F 1 1.00 4.24663 1.0 F 1 1.00 2.85408 1.0 F 1 1.00 1.79357 1.0 F 1 1.00 1.08633 1.0 F 1 1.00 0.554695 1.0 F 1 1.00 0.269331 1.0 F 1 1.00 0.131693 1.0 G 1 1.00 7.10235 1.0 G 1 1.00 2.15761 1.0 G 1 1.00 1.21454 1.0 G 1 1.00 0.485512 1.0 G 1 1.00 0.284022 1.0 H 1 1.00 3.60322 1.0 H 1 1.00 1.93396 1.0 H 1 1.00 0.849829 1.0 H 1 1.00 0.381922 1.0 H 1 1.00 0.208599 1.0 I 1 1.00 1.73532 1.0 I 1 1.00 0.641608 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Os 0 S 1 1.00 4.1286 1.0 S 1 1.00 3.52299 1.0 S 1 1.00 2.86526 1.0 S 1 1.00 1.98214 1.0 S 1 1.00 0.987159 1.0 S 1 1.00 0.492636 1.0 S 1 1.00 0.286236 1.0 S 1 1.00 0.123359 1.0 S 1 1.00 0.0675357 1.0 S 1 1.00 0.0360797 1.0 P 1 1.00 6.48009 1.0 P 1 1.00 4.79635 1.0 P 1 1.00 3.70474 1.0 P 1 1.00 2.3003 1.0 P 1 1.00 1.12995 1.0 P 1 1.00 0.592025 1.0 P 1 1.00 0.304708 1.0 P 1 1.00 0.196891 1.0 P 1 1.00 0.0730653 1.0 D 1 1.00 6.64925 1.0 D 1 1.00 4.96182 1.0 D 1 1.00 3.34444 1.0 D 1 1.00 1.44913 1.0 D 1 1.00 1.13002 1.0 D 1 1.00 0.524392 1.0 D 1 1.00 0.306893 1.0 D 1 1.00 0.173044 1.0 F 1 1.00 4.92768 1.0 F 1 1.00 3.113 1.0 F 1 1.00 2.00011 1.0 F 1 1.00 1.21495 1.0 F 1 1.00 0.631431 1.0 F 1 1.00 0.295689 1.0 F 1 1.00 0.145991 1.0 G 1 1.00 7.72066 1.0 G 1 1.00 2.32492 1.0 G 1 1.00 1.34065 1.0 G 1 1.00 0.564173 1.0 G 1 1.00 0.282612 1.0 H 1 1.00 4.21928 1.0 H 1 1.00 2.22007 1.0 H 1 1.00 1.01723 1.0 H 1 1.00 0.507089 1.0 H 1 1.00 0.227845 1.0 I 1 1.00 2.01831 1.0 I 1 1.00 0.766244 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Ir 0 S 1 1.00 5.32371 1.0 S 1 1.00 4.45057 1.0 S 1 1.00 3.45235 1.0 S 1 1.00 2.17373 1.0 S 1 1.00 1.08026 1.0 S 1 1.00 0.53816 1.0 S 1 1.00 0.298348 1.0 S 1 1.00 0.129548 1.0 S 1 1.00 0.0725071 1.0 S 1 1.00 0.0392446 1.0 P 1 1.00 6.45202 1.0 P 1 1.00 4.70452 1.0 P 1 1.00 3.42055 1.0 P 1 1.00 1.91894 1.0 P 1 1.00 1.06076 1.0 P 1 1.00 0.576661 1.0 P 1 1.00 0.306278 1.0 P 1 1.00 0.162087 1.0 P 1 1.00 0.0587917 1.0 D 1 1.00 6.20353 1.0 D 1 1.00 5.17298 1.0 D 1 1.00 3.82016 1.0 D 1 1.00 1.64386 1.0 D 1 1.00 1.08647 1.0 D 1 1.00 0.515101 1.0 D 1 1.00 0.305321 1.0 D 1 1.00 0.181093 1.0 F 1 1.00 4.89823 1.0 F 1 1.00 3.38648 1.0 F 1 1.00 1.81242 1.0 F 1 1.00 1.18099 1.0 F 1 1.00 0.6448 1.0 F 1 1.00 0.319937 1.0 F 1 1.00 0.158291 1.0 G 1 1.00 6.21191 1.0 G 1 1.00 2.58139 1.0 G 1 1.00 1.40692 1.0 G 1 1.00 0.638905 1.0 G 1 1.00 0.287724 1.0 H 1 1.00 4.96012 1.0 H 1 1.00 2.49235 1.0 H 1 1.00 1.10354 1.0 H 1 1.00 0.549151 1.0 H 1 1.00 0.251181 1.0 I 1 1.00 2.27755 1.0 I 1 1.00 0.890077 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Pt 0 S 1 1.00 5.2038 1.0 S 1 1.00 4.43613 1.0 S 1 1.00 3.91193 1.0 S 1 1.00 2.58906 1.0 S 1 1.00 1.29218 1.0 S 1 1.00 0.648569 1.0 S 1 1.00 0.341883 1.0 S 1 1.00 0.144598 1.0 S 1 1.00 0.0803538 1.0 S 1 1.00 0.0432994 1.0 P 1 1.00 7.3025 1.0 P 1 1.00 4.97861 1.0 P 1 1.00 3.26288 1.0 P 1 1.00 1.81114 1.0 P 1 1.00 1.18868 1.0 P 1 1.00 0.612204 1.0 P 1 1.00 0.317931 1.0 P 1 1.00 0.16541 1.0 P 1 1.00 0.0515854 1.0 D 1 1.00 8.07846 1.0 D 1 1.00 5.47924 1.0 D 1 1.00 3.51068 1.0 D 1 1.00 2.06049 1.0 D 1 1.00 1.17301 1.0 D 1 1.00 0.510885 1.0 D 1 1.00 0.304661 1.0 D 1 1.00 0.162688 1.0 F 1 1.00 4.68987 1.0 F 1 1.00 3.49292 1.0 F 1 1.00 1.97156 1.0 F 1 1.00 1.13373 1.0 F 1 1.00 0.609111 1.0 F 1 1.00 0.299465 1.0 F 1 1.00 0.174909 1.0 G 1 1.00 6.51559 1.0 G 1 1.00 2.72912 1.0 G 1 1.00 1.44308 1.0 G 1 1.00 0.689489 1.0 G 1 1.00 0.274357 1.0 H 1 1.00 5.0792 1.0 H 1 1.00 2.71025 1.0 H 1 1.00 1.20874 1.0 H 1 1.00 0.573273 1.0 H 1 1.00 0.255884 1.0 I 1 1.00 2.52068 1.0 I 1 1.00 1.00135 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Au 0 S 1 1.00 7.99195 1.0 S 1 1.00 6.07816 1.0 S 1 1.00 5.26286 1.0 S 1 1.00 3.74718 1.0 S 1 1.00 1.65582 1.0 S 1 1.00 0.805048 1.0 S 1 1.00 0.45834 1.0 S 1 1.00 0.199696 1.0 S 1 1.00 0.110432 1.0 S 1 1.00 0.0579185 1.0 P 1 1.00 6.755 1.0 P 1 1.00 5.09616 1.0 P 1 1.00 4.05668 1.0 P 1 1.00 2.20351 1.0 P 1 1.00 1.42149 1.0 P 1 1.00 0.766999 1.0 P 1 1.00 0.410697 1.0 P 1 1.00 0.172554 1.0 P 1 1.00 0.0675385 1.0 D 1 1.00 9.76276 1.0 D 1 1.00 5.80829 1.0 D 1 1.00 3.6828 1.0 D 1 1.00 2.19038 1.0 D 1 1.00 1.23302 1.0 D 1 1.00 0.598432 1.0 D 1 1.00 0.39658 1.0 D 1 1.00 0.197319 1.0 F 1 1.00 5.16945 1.0 F 1 1.00 3.72873 1.0 F 1 1.00 2.09643 1.0 F 1 1.00 1.3343 1.0 F 1 1.00 0.790639 1.0 F 1 1.00 0.384587 1.0 F 1 1.00 0.189108 1.0 G 1 1.00 7.26959 1.0 G 1 1.00 2.89341 1.0 G 1 1.00 1.5954 1.0 G 1 1.00 0.778082 1.0 G 1 1.00 0.325952 1.0 H 1 1.00 5.91342 1.0 H 1 1.00 2.95538 1.0 H 1 1.00 1.35156 1.0 H 1 1.00 0.628676 1.0 H 1 1.00 0.302718 1.0 I 1 1.00 2.76068 1.0 I 1 1.00 1.14798 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Hg 0 S 1 1.00 10.2059 1.0 S 1 1.00 7.82396 1.0 S 1 1.00 6.33174 1.0 S 1 1.00 3.90463 1.0 S 1 1.00 2.00823 1.0 S 1 1.00 1.02032 1.0 S 1 1.00 0.575861 1.0 S 1 1.00 0.254745 1.0 S 1 1.00 0.131387 1.0 S 1 1.00 0.077409 1.0 P 1 1.00 7.26716 1.0 P 1 1.00 5.53507 1.0 P 1 1.00 4.18788 1.0 P 1 1.00 2.69012 1.0 P 1 1.00 1.39568 1.0 P 1 1.00 0.860611 1.0 P 1 1.00 0.50964 1.0 P 1 1.00 0.218909 1.0 P 1 1.00 0.093193 1.0 D 1 1.00 11.8368 1.0 D 1 1.00 6.41724 1.0 D 1 1.00 3.54627 1.0 D 1 1.00 2.43209 1.0 D 1 1.00 1.27329 1.0 D 1 1.00 0.681211 1.0 D 1 1.00 0.341703 1.0 D 1 1.00 0.174281 1.0 F 1 1.00 5.51107 1.0 F 1 1.00 4.08709 1.0 F 1 1.00 2.31215 1.0 F 1 1.00 1.27181 1.0 F 1 1.00 0.805991 1.0 F 1 1.00 0.441605 1.0 F 1 1.00 0.217469 1.0 G 1 1.00 3.96493 1.0 G 1 1.00 3.29611 1.0 G 1 1.00 1.42451 1.0 G 1 1.00 0.821053 1.0 G 1 1.00 0.412224 1.0 H 1 1.00 4.61902 1.0 H 1 1.00 3.24416 1.0 H 1 1.00 1.46701 1.0 H 1 1.00 0.707621 1.0 H 1 1.00 0.339007 1.0 I 1 1.00 3.00079 1.0 I 1 1.00 1.2728 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Tl 0 S 1 1.00 9.34394 1.0 S 1 1.00 7.88906 1.0 S 1 1.00 6.27917 1.0 S 1 1.00 4.17959 1.0 S 1 1.00 1.67478 1.0 S 1 1.00 0.909475 1.0 S 1 1.00 0.645832 1.0 S 1 1.00 0.216576 1.0 S 1 1.00 0.297681 1.0 S 1 1.00 0.101639 1.0 P 1 1.00 9.5707 1.0 P 1 1.00 7.15298 1.0 P 1 1.00 4.82238 1.0 P 1 1.00 3.5042 1.0 P 1 1.00 2.02832 1.0 P 1 1.00 1.28775 1.0 P 1 1.00 0.541541 1.0 P 1 1.00 0.265103 1.0 P 1 1.00 0.178398 1.0 P 1 1.00 0.108061 1.0 D 1 1.00 9.15487 1.0 D 1 1.00 7.16998 1.0 D 1 1.00 5.05317 1.0 D 1 1.00 2.46473 1.0 D 1 1.00 1.50841 1.0 D 1 1.00 0.802953 1.0 D 1 1.00 0.435303 1.0 D 1 1.00 0.236999 1.0 D 1 1.00 0.133895 1.0 F 1 1.00 5.90116 1.0 F 1 1.00 5.03138 1.0 F 1 1.00 3.15654 1.0 F 1 1.00 1.59462 1.0 F 1 1.00 0.985921 1.0 F 1 1.00 0.579997 1.0 F 1 1.00 0.273811 1.0 F 1 1.00 0.13223 1.0 G 1 1.00 8.03496 1.0 G 1 1.00 3.86897 1.0 G 1 1.00 2.15776 1.0 G 1 1.00 0.976355 1.0 G 1 1.00 0.523488 1.0 G 1 1.00 0.255282 1.0 H 1 1.00 3.61502 1.0 H 1 1.00 2.03066 1.0 H 1 1.00 0.898084 1.0 H 1 1.00 0.452608 1.0 I 1 1.00 1.72607 1.0 I 1 1.00 0.770785 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Pb 0 S 1 1.00 9.25278 1.0 S 1 1.00 7.45705 1.0 S 1 1.00 5.71803 1.0 S 1 1.00 3.81042 1.0 S 1 1.00 1.59873 1.0 S 1 1.00 0.885853 1.0 S 1 1.00 0.637754 1.0 S 1 1.00 0.250635 1.0 S 1 1.00 0.309956 1.0 S 1 1.00 0.128141 1.0 P 1 1.00 10.5409 1.0 P 1 1.00 8.12156 1.0 P 1 1.00 5.70577 1.0 P 1 1.00 3.43822 1.0 P 1 1.00 2.45405 1.0 P 1 1.00 1.14995 1.0 P 1 1.00 0.645061 1.0 P 1 1.00 0.332725 1.0 P 1 1.00 0.224196 1.0 P 1 1.00 0.125907 1.0 D 1 1.00 9.58874 1.0 D 1 1.00 7.55588 1.0 D 1 1.00 5.54576 1.0 D 1 1.00 2.75767 1.0 D 1 1.00 1.65867 1.0 D 1 1.00 0.902325 1.0 D 1 1.00 0.502307 1.0 D 1 1.00 0.292078 1.0 D 1 1.00 0.159307 1.0 F 1 1.00 6.56872 1.0 F 1 1.00 5.66595 1.0 F 1 1.00 3.64809 1.0 F 1 1.00 1.78012 1.0 F 1 1.00 1.12184 1.0 F 1 1.00 0.595407 1.0 F 1 1.00 0.291731 1.0 F 1 1.00 0.141036 1.0 G 1 1.00 8.44645 1.0 G 1 1.00 4.21134 1.0 G 1 1.00 2.27879 1.0 G 1 1.00 1.16247 1.0 G 1 1.00 0.578639 1.0 G 1 1.00 0.282825 1.0 H 1 1.00 3.94691 1.0 H 1 1.00 2.19193 1.0 H 1 1.00 0.994451 1.0 H 1 1.00 0.493257 1.0 I 1 1.00 1.96979 1.0 I 1 1.00 0.857734 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Bi 0 S 1 1.00 9.93359 1.0 S 1 1.00 8.23146 1.0 S 1 1.00 6.4718 1.0 S 1 1.00 4.29982 1.0 S 1 1.00 1.65593 1.0 S 1 1.00 0.949691 1.0 S 1 1.00 0.664781 1.0 S 1 1.00 0.196723 1.0 S 1 1.00 0.318812 1.0 S 1 1.00 0.0952748 1.0 P 1 1.00 12.5639 1.0 P 1 1.00 8.32512 1.0 P 1 1.00 6.4765 1.0 P 1 1.00 3.79449 1.0 P 1 1.00 2.4186 1.0 P 1 1.00 1.54819 1.0 P 1 1.00 0.667814 1.0 P 1 1.00 0.445419 1.0 P 1 1.00 0.253768 1.0 P 1 1.00 0.141572 1.0 D 1 1.00 10.2476 1.0 D 1 1.00 6.48398 1.0 D 1 1.00 4.06468 1.0 D 1 1.00 2.58335 1.0 D 1 1.00 1.1562 1.0 D 1 1.00 0.712451 1.0 D 1 1.00 0.461325 1.0 D 1 1.00 0.212048 1.0 D 1 1.00 0.117943 1.0 F 1 1.00 9.32815 1.0 F 1 1.00 7.82289 1.0 F 1 1.00 4.29523 1.0 F 1 1.00 2.37946 1.0 F 1 1.00 1.4842 1.0 F 1 1.00 0.695328 1.0 F 1 1.00 0.396515 1.0 F 1 1.00 0.19899 1.0 G 1 1.00 6.9123 1.0 G 1 1.00 5.0271 1.0 G 1 1.00 2.34246 1.0 G 1 1.00 1.41656 1.0 G 1 1.00 0.647502 1.0 G 1 1.00 0.327814 1.0 H 1 1.00 4.24441 1.0 H 1 1.00 2.42409 1.0 H 1 1.00 1.09034 1.0 H 1 1.00 0.574026 1.0 I 1 1.00 2.25681 1.0 I 1 1.00 0.968553 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Po 0 S 1 1.00 9.60456 1.0 S 1 1.00 7.80202 1.0 S 1 1.00 6.04404 1.0 S 1 1.00 4.05935 1.0 S 1 1.00 1.62309 1.0 S 1 1.00 0.95939 1.0 S 1 1.00 0.678257 1.0 S 1 1.00 0.191167 1.0 S 1 1.00 0.322132 1.0 S 1 1.00 0.095106 1.0 P 1 1.00 12.4256 1.0 P 1 1.00 8.9421 1.0 P 1 1.00 6.71804 1.0 P 1 1.00 4.50956 1.0 P 1 1.00 2.51359 1.0 P 1 1.00 1.53927 1.0 P 1 1.00 0.702761 1.0 P 1 1.00 0.469566 1.0 P 1 1.00 0.268388 1.0 P 1 1.00 0.154651 1.0 D 1 1.00 10.6139 1.0 D 1 1.00 6.37567 1.0 D 1 1.00 4.42561 1.0 D 1 1.00 2.68244 1.0 D 1 1.00 1.20952 1.0 D 1 1.00 0.720125 1.0 D 1 1.00 0.426979 1.0 D 1 1.00 0.237004 1.0 D 1 1.00 0.113446 1.0 F 1 1.00 8.91123 1.0 F 1 1.00 7.47933 1.0 F 1 1.00 4.32692 1.0 F 1 1.00 2.44528 1.0 F 1 1.00 1.51751 1.0 F 1 1.00 0.680957 1.0 F 1 1.00 0.403982 1.0 F 1 1.00 0.200098 1.0 G 1 1.00 7.94586 1.0 G 1 1.00 4.95967 1.0 G 1 1.00 2.66905 1.0 G 1 1.00 1.39615 1.0 G 1 1.00 0.682467 1.0 G 1 1.00 0.330872 1.0 H 1 1.00 4.46842 1.0 H 1 1.00 2.52396 1.0 H 1 1.00 1.20248 1.0 H 1 1.00 0.567366 1.0 I 1 1.00 2.36042 1.0 I 1 1.00 0.987606 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** At 0 S 1 1.00 9.60943 1.0 S 1 1.00 7.79528 1.0 S 1 1.00 6.08677 1.0 S 1 1.00 4.2563 1.0 S 1 1.00 1.89054 1.0 S 1 1.00 1.05625 1.0 S 1 1.00 0.731403 1.0 S 1 1.00 0.221302 1.0 S 1 1.00 0.346314 1.0 S 1 1.00 0.113356 1.0 P 1 1.00 13.7283 1.0 P 1 1.00 9.30374 1.0 P 1 1.00 8.00403 1.0 P 1 1.00 4.74661 1.0 P 1 1.00 2.69206 1.0 P 1 1.00 1.72441 1.0 P 1 1.00 0.786584 1.0 P 1 1.00 0.534327 1.0 P 1 1.00 0.297601 1.0 P 1 1.00 0.173158 1.0 D 1 1.00 9.56773 1.0 D 1 1.00 7.54301 1.0 D 1 1.00 5.75569 1.0 D 1 1.00 2.20774 1.0 D 1 1.00 1.41144 1.0 D 1 1.00 0.678107 1.0 D 1 1.00 0.497571 1.0 D 1 1.00 0.285225 1.0 D 1 1.00 0.138454 1.0 F 1 1.00 9.47528 1.0 F 1 1.00 8.04428 1.0 F 1 1.00 4.91724 1.0 F 1 1.00 2.732 1.0 F 1 1.00 1.75037 1.0 F 1 1.00 0.721953 1.0 F 1 1.00 0.440812 1.0 F 1 1.00 0.215134 1.0 G 1 1.00 7.1861 1.0 G 1 1.00 5.72062 1.0 G 1 1.00 2.78727 1.0 G 1 1.00 1.57856 1.0 G 1 1.00 0.760057 1.0 G 1 1.00 0.376251 1.0 H 1 1.00 4.72476 1.0 H 1 1.00 2.78951 1.0 H 1 1.00 1.30092 1.0 H 1 1.00 0.621692 1.0 I 1 1.00 2.66237 1.0 I 1 1.00 1.0992 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** Rn 0 S 1 1.00 11.5239 1.0 S 1 1.00 9.7131 1.0 S 1 1.00 6.99765 1.0 S 1 1.00 4.3542 1.0 S 1 1.00 2.33015 1.0 S 1 1.00 1.1436 1.0 S 1 1.00 0.811555 1.0 S 1 1.00 0.248214 1.0 S 1 1.00 0.395948 1.0 S 1 1.00 0.121928 1.0 P 1 1.00 15.0563 1.0 P 1 1.00 10.5013 1.0 P 1 1.00 8.5455 1.0 P 1 1.00 5.24889 1.0 P 1 1.00 3.31797 1.0 P 1 1.00 1.74973 1.0 P 1 1.00 0.730488 1.0 P 1 1.00 0.540146 1.0 P 1 1.00 0.33496 1.0 P 1 1.00 0.206577 1.0 D 1 1.00 9.60337 1.0 D 1 1.00 8.27961 1.0 D 1 1.00 6.09442 1.0 D 1 1.00 2.4761 1.0 D 1 1.00 1.57367 1.0 D 1 1.00 0.979428 1.0 D 1 1.00 0.531484 1.0 D 1 1.00 0.292423 1.0 D 1 1.00 0.158071 1.0 F 1 1.00 12.2323 1.0 F 1 1.00 8.58573 1.0 F 1 1.00 5.27163 1.0 F 1 1.00 3.09418 1.0 F 1 1.00 1.88006 1.0 F 1 1.00 0.891451 1.0 F 1 1.00 0.541638 1.0 F 1 1.00 0.280176 1.0 G 1 1.00 7.71728 1.0 G 1 1.00 5.99413 1.0 G 1 1.00 3.08849 1.0 G 1 1.00 1.77857 1.0 G 1 1.00 0.844231 1.0 G 1 1.00 0.437767 1.0 H 1 1.00 5.1414 1.0 H 1 1.00 2.95988 1.0 H 1 1.00 1.47037 1.0 H 1 1.00 0.685764 1.0 I 1 1.00 2.9669 1.0 I 1 1.00 1.23114 1.0 ! A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007). **** libint-2.3.0-beta.3/lib/basis/def2-qzvpp-j.g94000066400000000000000000003613001303576675600205150ustar00rootroot00000000000000def2-QZVPP J-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 15.6752927 0.0186886 3.6063578 0.0631670 1.2080016 0.1204609 S 1 1.00 0.4726794 0.0592485 S 1 1.00 0.2018100 0.0051272 P 2 1.00 2.0281365 1.0 0.5358730 1.0 D 1 1.00 2.2165124 0.0033116 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** He 0 S 3 1.00 50.6720580 0.0651007 12.6182260 0.2103093 3.8995171 0.3791436 S 1 1.00 1.4088465 0.2938041 S 1 1.00 0.5393970 0.0661606 P 2 1.00 4.0 1.0 1.0 1.0 D 1 1.00 4.0 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Li 0 S 7 1.00 498.3689730 0.0207908 162.9342738 0.0542177 57.3246735 0.1776783 21.6427314 0.4181150 8.7345375 0.6535245 3.7491039 0.5492618 1.7006754 0.1701425 S 1 1.00 0.8090859 -0.0097548 S 1 1.00 0.4000933 -0.0050152 S 1 1.00 0.2035793 0.0232200 S 1 1.00 0.1054201 0.0134535 S 1 1.00 0.0549139 0.0006647 P 2 1.00 10.7024696 0.0072923 3.6551543 0.0060940 P 1 1.00 1.2464013 0.0172529 P 1 1.00 0.4246282 -0.0160026 P 1 1.00 0.1446192 -0.0195111 D 2 1.00 1.1510647 -0.0014314 0.6019112 0.0038969 D 1 1.00 0.3109573 0.0024683 D 1 1.00 0.1600032 0.0036451 F 2 1.00 0.5967918 0.0010494 0.1790687 0.0006468 G 1 1.00 1.0460130 -0.0001971 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Be 0 S 7 1.00 931.3932020 0.0339736 309.1384767 0.0769224 109.7579334 0.2770466 41.5609052 0.6423826 16.7186235 1.0888458 7.1095250 0.9162473 3.1768417 0.2832563 S 1 1.00 1.4810941 -0.0784363 S 1 1.00 0.7146066 0.0169349 S 1 1.00 0.3536015 0.0938089 S 1 1.00 0.1776945 0.0544796 S 1 1.00 0.0897625 0.0056480 P 2 1.00 4.8768490 0.0006466 1.8686000 0.0169061 P 1 1.00 0.7059119 -0.0271994 P 1 1.00 0.2644480 0.0190199 P 1 1.00 0.0987920 0.0054201 D 2 1.00 1.5703852 0.0036075 0.6733684 0.0208788 D 1 1.00 0.3299827 0.0084999 D 1 1.00 0.1697927 0.0039819 F 2 1.00 2.2794515 -0.0005539 0.9215384 0.0035407 G 1 1.00 1.3893341 -0.0006334 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** B 0 S 7 1.00 1322.2016723 0.0542834 458.2370653 0.1167149 168.0023641 0.4020230 64.9577690 0.9377941 26.3871856 1.5869087 11.2108611 1.3566478 4.9554460 0.3199019 S 1 1.00 2.2652825 -0.1340611 S 1 1.00 1.0638086 0.0498171 S 1 1.00 0.5095187 0.2553537 S 1 1.00 0.2469859 0.0800208 S 1 1.00 0.1202089 0.0163658 P 2 1.00 9.3560736 -0.0130117 3.9743131 -0.0114013 P 1 1.00 1.6645147 0.0309850 P 1 1.00 0.6913035 -0.0037719 P 1 1.00 0.2863135 0.0449188 D 2 1.00 2.1120313 0.0228072 0.7780769 0.0405259 D 1 1.00 0.3277101 0.0082013 D 1 1.00 0.1449465 0.0024471 F 2 1.00 1.0582718 0.0087498 0.4010000 0.0036145 G 1 1.00 0.6514300 -0.0012389 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** C 0 S 7 1.00 1861.0916331 0.0744171 642.9939764 0.1653957 235.1105725 0.5576484 90.7028894 1.3108298 36.7794552 2.1694681 15.6046273 1.7668846 6.8907294 0.2930769 S 1 1.00 3.1478850 -0.1708702 S 1 1.00 1.4777287 0.1641553 S 1 1.00 0.7076466 0.4149941 S 1 1.00 0.3430122 0.1624366 S 1 1.00 0.1669453 0.0207675 P 2 1.00 13.5472892 -0.0206477 5.4669419 -0.0115282 P 1 1.00 2.1751721 0.0455914 P 1 1.00 0.8582194 0.0028360 P 1 1.00 0.3376720 0.0181875 D 2 1.00 5.9287253 -0.0225948 1.9809209 -0.0476827 D 1 1.00 0.8055417 -0.0365372 D 1 1.00 0.3531244 -0.0145417 F 2 1.00 1.6755626 0.0088798 0.5997536 0.0069903 G 1 1.00 1.0024600 -0.0022192 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** N 0 S 7 1.00 2542.9401785 0.0904668 1029.5472946 0.1455675 424.9053546 0.4594090 178.4573708 1.1392859 76.1362742 2.1795891 32.9338653 2.7604305 14.4155436 1.2837451 S 1 1.00 6.3718891 -0.1702642 S 1 1.00 2.8381742 0.0504472 S 1 1.00 1.2711793 0.6634588 S 1 1.00 0.5712407 0.4116559 S 1 1.00 0.2569887 0.0489167 P 2 1.00 17.8975990 -0.0330656 6.5346319 0.0041582 P 1 1.00 2.3523645 0.0525824 P 1 1.00 0.8397377 0.0017058 P 1 1.00 0.2989335 0.0122960 D 2 1.00 7.6909870 0.0035820 2.3044972 0.0180403 D 1 1.00 0.8403987 0.0194441 D 1 1.00 0.3303797 0.0002361 F 2 1.00 2.3331076 0.0067248 0.8446137 0.0054427 G 1 1.00 1.4037700 -0.0023051 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** O 0 S 7 1.00 2876.8216605 0.1443558 1004.7443032 0.2920041 369.7579954 1.0258517 142.9442404 2.2875516 57.8366425 3.6080237 24.3864983 2.3737865 10.6622662 0.0489414 S 1 1.00 4.8070437 -0.1295186 S 1 1.00 2.2210770 0.7747158 S 1 1.00 1.0447795 0.7647816 S 1 1.00 0.4968425 0.2369803 S 1 1.00 0.2371384 0.0208099 P 2 1.00 64.2613382 -0.0126659 16.3006076 -0.0378744 P 1 1.00 4.3550542 0.0638078 P 1 1.00 1.2019554 0.0169516 P 1 1.00 0.3354196 0.0065743 D 2 1.00 9.2146611 -0.0597914 2.8435251 -0.0846724 D 1 1.00 0.9955759 -0.0466066 D 1 1.00 0.3649441 -0.0096978 F 2 1.00 2.6420115 1.0 0.7345613 1.0 G 1 1.00 1.3931000 -0.0016533 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** F 0 S 7 1.00 3514.9201549 0.1805835 1231.2458815 0.3676084 454.1367336 1.2707881 175.8376258 2.8274164 71.2081775 4.3588226 30.0316883 2.7180994 13.1259023 -0.0804726 S 1 1.00 5.9126861 -0.0023370 S 1 1.00 2.7284431 1.1236274 S 1 1.00 1.2813993 0.9999042 S 1 1.00 0.6082793 0.3119579 S 1 1.00 0.2897894 0.0312295 P 2 1.00 49.3740409 -0.0346332 13.4874956 -0.0096069 P 1 1.00 3.9664900 0.0762067 P 1 1.00 1.2226629 -0.0103329 P 1 1.00 0.3830317 0.0018853 D 2 1.00 29.9719140 -0.0113316 6.7860915 -0.0467639 D 1 1.00 1.8137313 -0.0167604 D 1 1.00 0.5157840 -0.0050777 F 2 1.00 2.8301877 1.0 0.9155962 1.0 G 1 1.00 1.6097500 -0.0005411 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ne 0 S 7 1.00 4165.3443917 0.2215380 1475.2326437 0.4503030 549.2884359 1.5166656 214.3631494 3.3680211 87.3657300 5.1165136 37.0296590 3.1485977 16.2441770 -0.1945455 S 1 1.00 7.3360628 0.1247267 S 1 1.00 3.3907965 1.5785951 S 1 1.00 1.5939747 1.2555710 S 1 1.00 0.7570527 0.3695086 S 1 1.00 0.3608023 0.0368256 P 2 1.00 61.2 -0.0346332 16.7 -0.0096069 P 1 1.00 4.92 0.0762067 P 1 1.00 1.52 1.0 P 1 1.00 0.48 1.0 D 2 1.00 37.17 -0.0113316 8.41 -0.0467639 D 1 1.00 2.25 1.0 D 1 1.00 0.64 1.0 F 2 1.00 3.51 1.0 1.14 1.0 G 1 1.00 2.00 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Na 0 S 7 1.00 3754.9468758 0.3681280 1406.4560878 0.6386505 543.4611528 2.1314027 216.2389118 4.4341952 88.4180110 6.0193186 37.0700801 2.6066659 15.8976971 -0.6617046 S 1 1.00 6.9557845 1.0910786 S 1 1.00 3.0964156 2.3362969 S 1 1.00 1.3983233 0.9741825 S 1 1.00 0.6386578 0.0619929 S 1 1.00 0.2940844 -0.0076913 S 1 1.00 0.1360866 0.0263452 S 1 1.00 0.0630775 0.0027263 P 2 1.00 19.2914768 0.0091163 5.8156595 -0.0286151 P 1 1.00 1.7285804 0.0155463 P 1 1.00 0.5094901 0.0133567 P 1 1.00 0.1497524 -0.0194810 D 2 1.00 14.0911593 0.0025046 3.9826616 0.0012793 D 1 1.00 1.3285602 -0.0023986 D 1 1.00 0.4969388 -0.0006677 D 1 1.00 0.1937075 0.0049815 F 2 1.00 0.1873532 0.0012141 0.0980271 -0.0004706 G 1 1.00 0.0701600 0.0001161 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mg 0 S 7 1.00 4618.7144348 0.4062037 1715.8572368 0.7248204 660.3662172 2.4015050 262.7772421 5.0268089 107.8796646 6.8807535 45.5809298 3.0930185 19.7676678 -0.8061330 S 1 1.00 8.7738606 1.2834607 S 1 1.00 3.9730763 2.9682392 S 1 1.00 1.8294222 1.2081584 S 1 1.00 0.8535432 -0.0228789 S 1 1.00 0.4020431 0.0060268 S 1 1.00 0.1904672 0.0852479 S 1 1.00 0.0904075 0.0238626 P 2 1.00 4.2335270 -0.0089796 1.3598327 0.0169486 P 1 1.00 0.5026752 -0.0127300 P 1 1.00 0.2043109 0.0127291 P 1 1.00 0.0858908 0.0069646 D 2 1.00 15.3639340 0.0072298 3.9275269 0.0022521 D 1 1.00 1.1824901 -0.0081411 D 1 1.00 0.3985299 0.0134364 D 1 1.00 0.1398822 0.0062003 F 2 1.00 2.2586461 -0.0009518 0.4740262 0.0022316 G 1 1.00 0.8087604 -0.0004005 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Al 0 S 7 1.00 4875.9816108 0.5248525 1839.4838989 0.8958282 715.5582316 2.9427043 286.4958622 5.9976464 117.8265577 7.7609764 49.6666399 2.8641690 21.4066429 -1.0464290 S 1 1.00 9.4098725 2.2627888 S 1 1.00 4.2071557 3.6026980 S 1 1.00 1.9077330 0.8061044 S 1 1.00 0.8747225 -0.1790388 S 1 1.00 0.4042979 0.1555884 S 1 1.00 0.1877731 0.1366505 S 1 1.00 0.0873510 0.0104116 P 2 1.00 10.9820947 0.0163880 3.3106913 -0.0029350 P 1 1.00 0.9840322 -0.0059291 P 1 1.00 0.2900384 0.0303071 P 1 1.00 0.0852498 0.0068614 D 3 1.00 21.5501974 0.0114463 5.9277503 0.0082803 1.8822054 -0.0133523 D 1 1.00 0.6586442 0.0135944 D 1 1.00 0.2385982 0.0185676 F 2 1.00 0.5382976 0.0072119 0.1976728 0.0039371 G 1 1.00 0.3262000 -0.0020989 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Si 0 S 7 1.00 5826.7657660 0.5677983 2173.1214409 1.0118069 839.4966509 3.2799844 335.2659622 6.7361713 138.1170978 8.6949143 58.5516054 3.2431556 25.4744274 -1.2520738 S 1 1.00 11.3418415 2.6706099 S 1 1.00 5.1513356 4.3474757 S 1 1.00 2.3788654 0.8729007 S 1 1.00 1.1130498 -0.3244603 S 1 1.00 0.5257427 0.2956979 S 1 1.00 0.2497578 0.1946885 S 1 1.00 0.1188768 0.0318632 P 2 1.00 8.7836931 0.0242245 2.6158248 -0.0153268 P 1 1.00 0.8266040 0.0061588 P 1 1.00 0.2711487 0.0428066 P 1 1.00 0.0900870 0.0015544 D 3 1.00 10.8892767 0.0240593 2.6605925 -0.0189904 0.8067528 0.0242108 D 1 1.00 0.2859848 0.0317147 D 1 1.00 0.1074329 0.0020599 F 2 1.00 0.8103816 0.0088216 0.1988529 0.0020248 G 1 1.00 0.4014900 -0.0016684 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** P 0 S 7 1.00 7402.6405628 0.6312551 2444.3806296 1.0410015 1031.0485275 3.5177235 387.5215861 7.8577024 159.3342518 9.3323916 72.5438912 3.5808385 29.2976155 -1.1039880 S 1 1.00 13.1685047 2.8706692 S 1 1.00 6.4235268 4.9937953 S 1 1.00 3.1479365 1.2003750 S 1 1.00 1.4941282 -0.4895877 S 1 1.00 0.6745215 0.3794973 S 1 1.00 0.3252877 0.3625040 S 1 1.00 0.1527285 0.0512179 P 2 1.00 10.6100703 0.0333958 3.3972489 -0.0239301 P 1 1.00 1.0821336 0.0194214 P 1 1.00 0.3436265 0.0184052 P 1 1.00 0.1090044 0.0008768 D 3 1.00 5.5575593 0.0066400 2.6033240 -0.0123559 1.2378589 0.0087029 D 1 1.00 0.5939646 0.0072180 D 1 1.00 0.2858732 -0.0025575 F 2 1.00 1.0262041 0.0104661 0.2959414 0.0038742 G 1 1.00 0.5510844 -0.0032181 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** S 0 S 7 1.00 7399.0303145 0.7227933 2710.1675859 1.3706745 1034.3279062 4.3217500 410.4645411 8.7624644 168.9762502 10.5289909 71.9687889 3.0836598 31.6172683 -1.5821203 S 1 1.00 14.2796836 4.4920092 S 1 1.00 6.6060948 5.6247567 S 1 1.00 3.1181477 0.2331133 S 1 1.00 1.4954039 -0.4527401 S 1 1.00 0.7254779 0.6731617 S 1 1.00 0.3544216 0.4015653 S 1 1.00 0.1735525 0.0610369 P 2 1.00 12.6998799 0.0457971 4.4295784 -0.0394968 P 1 1.00 1.5232889 0.0357338 P 1 1.00 0.5194667 -0.0040859 P 1 1.00 0.1766547 -0.0036880 D 3 1.00 16.8546461 0.0263236 5.0810461 -0.0190773 1.5102323 0.0213668 D 1 1.00 0.4451331 0.0219369 D 1 1.00 0.1308362 0.0016925 F 2 1.00 1.0809860 1.0 0.4161474 1.0 G 1 1.00 0.6707100 -0.0044361 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cl 0 S 7 1.00 8044.2766240 0.8306605 2924.5123954 1.6146203 1110.8168739 5.0051398 439.9050761 9.9863273 181.1987287 11.3443970 77.4148302 2.6726629 34.1977273 -1.6043227 S 1 1.00 15.5648397 5.7539291 S 1 1.00 7.2707873 6.0638907 S 1 1.00 3.4711900 -0.3199326 S 1 1.00 1.6860808 -0.3947320 S 1 1.00 0.8293125 0.9334036 S 1 1.00 0.4110124 0.4864175 S 1 1.00 0.2042190 0.0781778 P 2 1.00 12.2564993 0.0563086 4.8922575 -0.0563007 P 1 1.00 1.9265460 0.0469222 P 1 1.00 0.7525989 -0.0071758 P 1 1.00 0.2932189 -0.0162325 D 3 1.00 28.4370504 -0.0265404 7.2772298 0.0134848 2.3111621 -0.0136452 D 1 1.00 0.8580943 -0.0131608 D 1 1.00 0.3376227 -0.0045372 F 2 1.00 1.2035685 1.0 0.4700000 1.0 G 1 1.00 0.7521100 -0.0026699 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ar 0 S 7 1.00 9188.5309157 0.8877141 3279.0428273 1.8231585 1227.6297914 5.6127323 481.1823792 11.2156190 196.9697695 12.2962961 83.9606192 2.3552090 37.1435409 -1.5769042 S 1 1.00 16.9892190 7.1038677 S 1 1.00 8.0003093 6.4548370 S 1 1.00 3.8606959 -0.9952810 S 1 1.00 1.8996439 -0.1889378 S 1 1.00 0.9480149 1.2108212 S 1 1.00 0.4771798 0.5527940 S 1 1.00 0.2408781 0.0788216 P 2 1.00 14.10 0.0563086 5.63 -0.0563007 P 1 1.00 2.22 1.0 P 1 1.00 0.87 1.0 P 1 1.00 0.34 1.0 D 3 1.00 32.70 -0.0265404 8.37 0.0134848 2.66 -0.0136452 D 1 1.00 0.99 1.0 D 1 1.00 0.39 1.0 F 2 1.00 1.38 1.0 0.54 1.0 G 1 1.00 0.87 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** K 0 S 12 1.00 15600.4998000 0.6051572 6840.8316412 0.5813049 3055.5125810 2.2844173 1389.0430931 4.7624289 642.1465666 9.1248263 301.6119674 12.2016392 143.7961476 7.5846370 69.5181492 -0.9813327 34.0447209 0.1827059 16.8706410 8.6437278 8.4499772 5.8265076 4.2728448 -1.6665361 S 1 1.00 2.1786969 0.0049863 S 1 1.00 1.1188238 1.5636047 S 1 1.00 0.5779194 0.6232905 S 1 1.00 0.2998881 0.0075801 S 1 1.00 0.1561261 0.0132062 S 1 1.00 0.0814421 0.0115103 S 1 1.00 0.0425117 0.0015798 P 2 1.00 35.0867756 -0.0129960 8.2256301 0.0042675 P 1 1.00 1.9013059 -0.0148988 P 1 1.00 0.4358032 0.0356020 P 1 1.00 0.0996141 -0.0146255 D 2 1.00 4.3574288 0.0014449 1.4555147 -0.0021214 D 1 1.00 0.4793580 -0.0045251 D 1 1.00 0.1565521 0.0065329 D 1 1.00 0.0509859 0.0004860 F 3 1.00 2.2961175 -0.0019497 0.6766476 -0.0019950 0.1981564 0.0021994 G 1 1.00 0.2814606 -0.0007654 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ca 0 S 12 1.00 17917.6370280 0.6831653 8061.4596925 0.3918308 3601.3424667 2.6391299 1620.0122645 4.3734240 778.4284854 9.5722795 357.7554238 13.1715185 172.7026048 8.9978572 84.9193850 -0.4545484 41.0281476 -0.4987409 20.1494249 9.2079374 10.2489427 7.2301219 5.0555149 -1.9039492 S 1 1.00 2.6223894 -0.1384725 S 1 1.00 1.3458864 2.1173709 S 1 1.00 0.6963381 0.6153236 S 1 1.00 0.3565069 -0.0138892 S 1 1.00 0.1853829 0.0025927 S 1 1.00 0.0975465 0.0548225 S 1 1.00 0.0508517 0.0078906 P 2 1.00 12.5452782 -0.0060069 3.5025409 -0.0066064 P 1 1.00 1.0011018 0.0257326 P 1 1.00 0.2902721 -0.0017144 P 1 1.00 0.0845726 0.0173409 D 2 1.00 9.5006987 0.0012657 3.0210015 0.0029405 D 1 1.00 0.9763668 -0.0070814 D 1 1.00 0.3186918 0.0032026 D 1 1.00 0.1043687 0.0052962 F 3 1.00 2.4531931 -0.0083306 0.7229365 -0.0006437 0.2117121 0.0021253 G 1 1.00 0.9854875 -0.0019534 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sc 0 S 12 1.00 98612.7465040 0.2881537 7210.3125501 3.0971477 4075.8639445 -3.0468547 2501.5115273 7.8667177 846.2830005 10.7908312 497.8135157 6.5247306 298.0167777 11.8190682 162.6523616 5.8011585 59.6033884 -1.9154412 35.0608157 2.5873650 20.6240087 8.5944447 12.1317695 6.9837735 S 1 1.00 4.4902120 -2.2231724 S 1 1.00 2.4506794 1.0865928 S 1 1.00 1.4817371 1.7596148 S 1 1.00 0.8376001 0.8693169 S 1 1.00 0.1765263 0.0611055 S 1 1.00 0.0997872 0.0229913 S 1 1.00 0.0606353 0.0108648 P 1 1.00 10.8099871 -0.0162612 P 1 1.00 3.2058514 0.0095104 P 1 1.00 0.9739254 0.0216819 P 1 1.00 0.3002684 0.0008927 P 1 1.00 0.0930355 0.0237489 D 1 1.00 15.0102726 0.0001270 D 1 1.00 4.2489449 0.0007224 D 1 1.00 1.2496854 0.0012863 D 1 1.00 0.3763665 0.0004464 D 1 1.00 0.1142632 -0.0000425 F 2 1.00 3.3095160 -0.0030594 1.7054297 -0.0127954 F 1 1.00 0.8769316 0.0067473 G 1 1.00 5.4407205 0.0317423 G 1 1.00 1.7246112 0.0352184 G 1 1.00 0.5581653 0.0120819 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ti 0 S 12 1.00 19204.6235570 0.9150506 8781.0703955 0.4699773 4148.7833952 3.0298523 1906.8876382 5.4371020 908.9650422 11.0298634 431.5745483 14.8132612 211.1642070 10.3626783 102.2548133 -0.5837071 50.7017530 -0.6326340 25.0892871 11.5043968 12.7562921 8.4908452 6.3986226 -3.0065313 S 1 1.00 3.2036391 0.4229386 S 1 1.00 1.6645345 2.7911389 S 1 1.00 0.8426907 0.7010768 S 1 1.00 0.4321995 0.0393570 S 1 1.00 0.2216023 0.0613957 S 1 1.00 0.1143336 0.0464437 S 1 1.00 0.0588697 0.0053964 P 1 1.00 16.7078840 -0.0072975 P 1 1.00 4.4154511 -0.0061159 P 1 1.00 1.2395226 0.0288908 P 1 1.00 0.3614638 -0.0035596 P 1 1.00 0.1067894 0.0242905 D 1 1.00 10.7607651 0.0008272 D 1 1.00 3.6392680 -0.0053072 D 1 1.00 1.3695124 -0.0115937 D 1 1.00 0.5931772 -0.0046652 D 1 1.00 0.2569230 0.0075375 F 2 1.00 3.1724794 -0.0155587 1.1137039 -0.0010250 F 1 1.00 0.3885240 0.0064951 G 1 1.00 6.9650158 -0.0719791 G 1 1.00 2.1773896 -0.0829719 G 1 1.00 0.6876369 -0.0250650 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** V 0 S 12 1.00 11942.0842430 2.3430425 2430.7110193 8.8888994 841.0764301 14.7776882 494.7508273 7.1901959 291.0298903 13.5563769 171.1940483 2.2742542 59.2366916 -2.0798226 34.8451117 7.1058855 20.4971240 11.0294860 12.0571314 4.4034789 7.0924300 -2.8965426 4.1720176 -0.6430604 S 1 1.00 2.4541279 2.6822253 S 1 1.00 1.4436046 1.6657641 S 1 1.00 0.8491792 0.5747589 S 1 1.00 0.2938336 0.0898967 S 1 1.00 0.1728433 0.0335229 S 1 1.00 0.1016725 0.0338678 S 1 1.00 0.0598074 0.0024470 P 1 1.00 16.7130979 -0.0067910 P 1 1.00 4.7454037 -0.0065330 P 1 1.00 1.3889998 0.0295173 P 1 1.00 0.4142440 -0.0035054 P 1 1.00 0.1243234 0.0236494 D 1 1.00 7.7143225 0.0046868 D 1 1.00 3.1170731 0.0011054 D 1 1.00 1.2767950 -0.0036313 D 1 1.00 0.5273386 0.0020859 D 1 1.00 0.2184050 0.0056681 F 2 1.00 3.1309344 -0.0188627 1.0419780 0.0031524 F 1 1.00 0.3559044 0.0055024 G 1 1.00 8.7130110 0.0338121 G 1 1.00 2.7493872 0.0411332 G 1 1.00 0.8775089 0.0133622 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cr 0 S 12 1.00 22068.3284240 1.2311186 10310.8895880 -0.1803545 5874.1996884 3.0996748 3056.7316460 3.3857089 1578.4919380 8.9414617 809.3861699 12.2195628 438.3568734 15.0612186 220.5886040 9.9023470 115.7826755 -2.5664082 50.5886272 2.0386762 26.0501639 15.6667257 13.2120964 5.6715887 S 1 1.00 7.0565191 -4.1324257 S 1 1.00 3.2438287 2.5134865 S 1 1.00 1.6625711 2.9303082 S 1 1.00 0.7341156 0.4812524 S 1 1.00 0.3736963 0.0398902 S 1 1.00 0.1924875 0.0948590 S 1 1.00 0.0837506 0.0209393 P 1 1.00 19.1759031 -0.0162825 P 1 1.00 4.7052443 0.0058134 P 1 1.00 1.2925721 0.0328032 P 1 1.00 0.3825208 -0.0085505 P 1 1.00 0.1161954 0.0104898 D 1 1.00 31.2759498 -0.0008406 D 1 1.00 7.1528914 -0.0242658 D 1 1.00 1.8136115 -0.0434567 D 1 1.00 0.4919052 -0.0034061 D 1 1.00 0.1365942 0.0036109 F 2 1.00 2.8679160 -0.0195047 0.5851052 0.0115724 F 1 1.00 0.1339202 0.0014336 G 1 1.00 12.4142739 0.0193619 G 1 1.00 4.4448953 0.0312836 G 1 1.00 1.6427198 0.0145788 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mn 0 S 12 1.00 17733.2246460 2.0292530 3609.4490442 7.9031521 1299.6563311 12.7657954 749.4399737 10.3339893 440.8470310 14.0664479 254.2121170 8.7966524 89.7307132 -2.0086132 52.7827710 2.3261543 31.6727660 13.1659295 17.9040623 10.1098077 10.7434900 -2.4278177 6.3196998 -2.1609521 S 1 1.00 3.7921915 2.0643421 S 1 1.00 2.2307008 3.3646654 S 1 1.00 1.2609763 1.1171104 S 1 1.00 0.7417507 0.2966517 S 1 1.00 0.2670826 0.0932427 S 1 1.00 0.1540118 0.0256140 S 1 1.00 0.0905952 0.0345786 P 1 1.00 2.7199275 -0.0169210 P 1 1.00 1.1743733 0.0478257 P 1 1.00 0.5068762 -0.0275246 P 1 1.00 0.2187287 0.0104273 P 1 1.00 0.0943798 0.0149334 D 1 1.00 11.5225001 -0.0037389 D 1 1.00 3.7793049 0.0204126 D 1 1.00 1.2528632 -0.0153393 D 1 1.00 0.4180182 0.0027280 D 1 1.00 0.1397732 0.0059124 F 2 1.00 6.9646522 -0.0024120 2.4170922 -0.0049219 F 1 1.00 0.8415789 0.0029075 G 1 1.00 5.9366152 0.0015904 G 1 1.00 1.4312160 -0.0012821 G 1 1.00 0.3465192 0.0000505 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Fe 0 S 12 1.00 22231.1675350 1.5463792 10088.6252560 0.5616730 4961.4420234 4.8306560 2333.9778892 7.2162778 1195.0581566 13.7667481 605.7548994 17.3953035 312.9849847 13.5974545 146.2270422 -0.1052884 73.1574429 -1.5186939 37.1905224 16.4954218 18.7270618 11.2685887 9.8648356 -5.1127291 S 1 1.00 4.9921254 1.3183030 S 1 1.00 2.5312760 4.6550254 S 1 1.00 1.2321766 1.3101855 S 1 1.00 0.6265715 0.1513152 S 1 1.00 0.3212932 0.0845107 S 1 1.00 0.1627967 0.0694777 S 1 1.00 0.0808724 0.0157801 P 1 1.00 19.0489263 -0.0062879 P 1 1.00 5.1364325 -0.0049488 P 1 1.00 1.3971534 0.0270354 P 1 1.00 0.3820476 -0.0123603 P 1 1.00 0.1046543 0.0199595 D 1 1.00 13.4494385 -0.0256685 D 1 1.00 4.6650265 -0.0262829 D 1 1.00 1.5953692 -0.0486537 D 1 1.00 0.5410331 -0.0025964 D 1 1.00 0.1829694 0.0085806 F 2 1.00 4.4300720 -0.0066965 0.6208564 0.0038112 F 1 1.00 0.0884909 -0.0000953 G 1 1.00 11.9744409 -0.0555001 G 1 1.00 3.6312678 -0.0560530 G 1 1.00 1.0943052 -0.0150572 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Co 0 S 12 1.00 22984.7412470 1.8791745 11624.1099270 -0.1009719 5640.3127898 5.4867635 2645.0376429 6.3829372 1371.0418944 15.3176605 651.5910470 19.3841517 339.5908122 13.7760601 160.5957974 0.4301535 80.4014754 -2.4807282 42.1316835 17.1669735 21.1733240 12.7549558 10.6983797 -5.3364495 S 1 1.00 5.3718887 1.8124877 S 1 1.00 2.7108298 4.9363750 S 1 1.00 1.3406445 1.4812423 S 1 1.00 0.6844781 0.3053361 S 1 1.00 0.3500673 0.1431234 S 1 1.00 0.1771067 0.0358756 S 1 1.00 0.0899548 0.0006055 P 1 1.00 2.4895098 -0.0477884 P 1 1.00 1.1178371 0.0779946 P 1 1.00 0.5057605 -0.0161107 P 1 1.00 0.2298817 -0.0180766 P 1 1.00 0.1046479 0.0010136 D 1 1.00 39.1009947 0.0120719 D 1 1.00 13.4136581 -0.0618794 D 1 1.00 4.5931057 -0.1016032 D 1 1.00 1.5710363 -0.0720917 D 1 1.00 0.5371633 0.0069216 F 2 1.00 6.3589028 -0.0139407 1.8418252 -0.0015213 F 1 1.00 0.5359683 0.0085099 G 1 1.00 18.1954609 0.0650677 G 1 1.00 6.0833764 0.0994221 G 1 1.00 2.0211729 0.0493786 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ni 0 S 12 1.00 22563.9787840 2.3471633 4592.7085051 9.4929055 1589.1724040 16.2456582 934.8072702 11.2020312 549.8866141 16.9261542 323.4627051 10.1481287 111.9248052 -2.8026798 65.8381188 4.5460584 38.7283041 16.3485067 22.7813547 10.6984945 13.4007965 -3.9670080 7.8828213 -1.7808478 S 1 1.00 4.6369536 3.6269036 S 1 1.00 2.7276197 4.3527387 S 1 1.00 1.6044821 1.1235414 S 1 1.00 0.9438130 0.6940712 S 1 1.00 0.5551841 -0.1256659 S 1 1.00 0.3265789 0.2262361 S 1 1.00 0.1130031 0.0396414 P 1 1.00 3.1875428 -0.0135476 P 1 1.00 1.2896458 0.0487879 P 1 1.00 0.5289442 -0.0368103 P 1 1.00 0.2187477 0.0141467 P 1 1.00 0.0907155 0.0114606 D 1 1.00 9.7032658 0.0023627 D 1 1.00 3.9764688 0.0179281 D 1 1.00 1.6295856 -0.0173793 D 1 1.00 0.6723272 0.0048241 D 1 1.00 0.2785147 0.0118576 F 2 1.00 2.2394071 -0.0066692 0.6523378 0.0083570 F 1 1.00 0.1910373 0.0000690 G 1 1.00 15.9627506 0.0567298 G 1 1.00 5.1321451 0.0600436 G 1 1.00 1.6619205 0.0201898 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cu 0 S 12 1.00 22760.1575320 2.0757355 7272.8802874 5.0748858 2725.0817134 12.1893535 1480.3337422 10.7340332 870.7845298 16.9779033 533.0245964 14.5404854 313.5438715 8.6537292 112.8979167 -4.1810761 66.4105374 8.1507841 39.0650209 16.8724469 22.9794234 9.7250596 13.5173075 -5.7359384 S 1 1.00 4.3193796 4.8879037 S 1 1.00 2.5408114 3.6509306 S 1 1.00 1.5552814 0.9780872 S 1 1.00 0.9148714 0.6622433 S 1 1.00 0.3294183 0.1696094 S 1 1.00 0.1139855 0.0204929 S 1 1.00 0.0670503 -0.0018056 P 1 1.00 10.4327236 0.0125183 P 1 1.00 4.0251086 -0.0626251 P 1 1.00 1.5534382 0.0553108 P 1 1.00 0.5996423 0.0049618 P 1 1.00 0.2314823 -0.0265968 D 2 1.00 19.6140080 -0.0211366 7.2975860 0.0263009 D 1 1.00 2.7500946 -0.0031456 D 1 1.00 1.0444408 -0.0146906 D 1 1.00 0.3976934 0.0008400 F 1 1.00 5.8169042 -0.0043051 F 1 1.00 0.7156542 0.0031524 F 1 1.00 0.0892019 -0.0001229 G 1 1.00 15.3794722 0.0065104 G 1 1.00 4.2631148 0.0047914 G 1 1.00 1.1926492 -0.0006660 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zn 0 S 12 1.00 30551.9544690 2.1427401 6218.5939138 8.8047088 2151.7624792 16.0008682 1265.7425993 11.2584053 744.5544493 19.5302706 437.9731932 13.5622422 257.6312829 3.0481957 151.5478092 -2.5872090 52.4386854 17.8287839 30.8462846 14.3096651 10.6734543 -5.5459298 6.2785024 4.7543194 S 1 1.00 3.6932366 4.7018703 S 1 1.00 2.1724920 3.0337446 S 1 1.00 1.2779365 0.4322469 S 1 1.00 0.7517273 0.3677663 S 1 1.00 0.2601132 0.1189962 S 1 1.00 0.1530078 0.0319696 S 1 1.00 0.0900046 0.0110124 P 1 1.00 3.2312922 -0.0273613 P 1 1.00 1.3537231 0.0327360 P 1 1.00 0.5635201 -0.0173812 P 1 1.00 0.2336862 0.0156617 P 1 1.00 0.0967846 0.0066581 D 1 1.00 15.2191565 -0.0039712 D 1 1.00 5.1494048 0.0267318 D 1 1.00 1.7418300 -0.0226252 D 1 1.00 0.5890930 0.0091283 D 1 1.00 0.1992225 0.0094735 F 2 1.00 6.3320732 0.0043183 2.2893036 -0.0028012 F 1 1.00 0.8347658 0.0013646 G 1 1.00 13.7400089 0.0011933 G 1 1.00 3.3877103 0.0005860 G 1 1.00 0.8352674 -0.0004519 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ga 0 S 12 1.00 22118.8686370 3.6312148 11563.1894470 -1.1372003 6066.9073717 8.7100393 3064.1629886 7.9912451 1582.3294729 20.7576561 785.5319670 22.0229881 420.5746558 15.8971216 218.3678189 -1.8721945 107.8151898 -0.1109626 51.4202463 24.3297099 27.1061684 10.8281431 13.4767963 -7.2300603 S 1 1.00 6.6121251 5.6014149 S 1 1.00 3.3168950 6.9420357 S 1 1.00 1.5368355 1.3608401 S 1 1.00 0.8029702 0.1002162 S 1 1.00 0.3746460 0.2175493 S 1 1.00 0.1924527 0.0867454 S 1 1.00 0.0894794 0.0132891 P 2 1.00 6.4816513 1.0 1.9990599 1.0 P 1 1.00 0.6508461 0.0110696 P 1 1.00 0.2192172 0.0461054 P 1 1.00 0.0746963 0.0015543 D 3 1.00 23.3115125 -0.0026250 6.5778878 0.0200621 1.8734606 -0.0169174 D 1 1.00 0.5365944 0.0187423 D 1 1.00 0.1539803 0.0052865 F 2 1.00 2.0365377 -0.0012599 0.5063106 0.0032855 F 1 1.00 0.1257500 0.0008062 G 1 1.00 0.9825567 -0.0007256 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ge 0 S 12 1.00 28796.4428680 2.8646544 14646.9616880 -0.4061824 7471.7899835 7.2992336 3895.3057027 7.0744512 2011.5304056 18.8178893 1021.2184280 22.5492061 530.7010175 21.3994917 255.3655914 1.6377927 131.8672763 -3.2635898 62.5282421 21.6195717 33.3202533 17.5304788 16.2383651 -7.4182512 S 1 1.00 7.8587116 3.4606933 S 1 1.00 4.2116039 8.7192549 S 1 1.00 2.0601257 2.3311726 S 1 1.00 1.0018843 -0.0201682 S 1 1.00 0.4972238 0.3303515 S 1 1.00 0.2356806 0.1861312 S 1 1.00 0.1116319 0.0254341 P 2 1.00 7.6822072 1.0 2.4152641 1.0 P 1 1.00 0.7834626 0.0166683 P 1 1.00 0.2590749 0.0404441 P 1 1.00 0.0862290 0.0021630 D 3 1.00 6.0738920 -0.0201057 1.9956548 0.0227678 0.7038653 -0.0238263 D 1 1.00 0.2596990 -0.0153831 D 1 1.00 0.0973145 -0.0006119 F 2 1.00 2.4274828 -0.0023660 0.7006729 0.0061731 F 1 1.00 0.2019000 0.0012003 G 1 1.00 0.8994605 -0.0024009 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** As 0 S 12 1.00 26349.9022630 3.0537145 9117.6127284 5.5690714 3154.8831200 22.1466660 1091.6549976 35.2107294 642.1499806 6.7189378 377.7352721 16.8044997 222.1972126 -7.5350959 76.8848444 13.2913279 45.2263778 23.1205976 26.6037509 3.5902044 15.6492648 -7.8992726 9.2054496 3.3276883 S 1 1.00 5.4149702 8.1289430 S 1 1.00 3.1852765 4.6135976 S 1 1.00 1.8736920 0.5288351 S 1 1.00 0.6483363 0.1749183 S 1 1.00 0.3813743 0.3997195 S 1 1.00 0.2243378 0.1053646 S 1 1.00 0.1319634 0.0371426 P 2 1.00 7.2637315 0.0100015 2.4151705 -0.0279590 P 1 1.00 0.8192826 0.0291851 P 1 1.00 0.2813347 0.0246331 P 1 1.00 0.0970052 0.0001270 D 3 1.00 22.8613405 -0.0028615 7.4219103 0.0114491 2.4809102 -0.0120303 D 1 1.00 0.8443001 0.0114339 D 1 1.00 0.2890752 -0.0069375 F 2 1.00 2.8008427 -0.0029300 0.9558538 0.0064388 F 1 1.00 0.3262074 0.0025260 G 1 1.00 0.8920726 -0.0029234 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Se 0 S 12 1.00 182587.1093200 0.7871683 20799.6860920 2.8434576 10963.6341210 4.8057763 3793.6448116 18.7809406 1539.6773146 26.6954015 836.2676977 20.3863962 491.9221613 15.1527499 176.2716372 -3.8835832 100.1266273 5.9543421 58.8980144 26.3213790 33.4555214 11.6714825 19.0063819 -8.6271219 S 1 1.00 7.0518801 8.2612206 S 1 1.00 4.1481646 7.5205447 S 1 1.00 2.3920173 0.9466243 S 1 1.00 0.8443241 0.0226109 S 1 1.00 0.4966612 0.6347290 S 1 1.00 0.2821158 0.2060473 S 1 1.00 0.1602725 0.0603877 P 2 1.00 8.7516826 0.0107828 2.8944407 -0.0295335 P 1 1.00 0.9766426 0.0340864 P 1 1.00 0.3335879 0.0121968 P 1 1.00 0.1144109 0.0021419 D 3 1.00 7.8807486 -0.0168739 2.6611416 0.0192822 0.9250344 -0.0220267 D 1 1.00 0.3273259 -0.0087679 D 1 1.00 0.1165229 -0.0001791 F 2 1.00 3.0536409 -0.0031967 0.8481417 0.0110377 F 1 1.00 0.2355400 0.0016419 G 1 1.00 0.9616190 -0.0038648 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Br 0 S 12 1.00 181929.6907400 0.9703820 21782.5062350 3.1341819 7843.2391724 11.0443801 2608.0271777 24.6916778 1564.9696465 12.3123948 920.5703545 24.6284398 552.3963380 16.2668646 191.1405907 -3.1865943 108.0484426 5.1797612 64.8354183 25.8419691 38.1384803 15.5771030 22.4343995 -9.1953776 S 1 1.00 13.1967052 -1.3048405 S 1 1.00 7.9187991 8.5738870 S 1 1.00 4.6581170 9.2928352 S 1 1.00 2.6331523 0.5617368 S 1 1.00 0.5577180 0.8600521 S 1 1.00 0.3152683 0.2596004 S 1 1.00 0.1854519 0.0721463 P 2 1.00 8.4481854 0.0134690 3.0812881 -0.0389777 P 1 1.00 1.1536778 0.0500453 P 1 1.00 0.4389478 -0.0087970 P 1 1.00 0.1679158 0.0062473 D 3 1.00 8.7933629 -0.0194411 3.5598266 0.0201204 1.4866514 -0.0158267 D 1 1.00 0.6328484 -0.0103896 D 1 1.00 0.2711415 -0.0137988 F 2 1.00 3.4681858 -0.0029576 0.8708007 0.0124094 F 1 1.00 0.2186427 0.0004936 G 1 1.00 1.1078575 -0.0027251 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Kr 0 S 12 1.00 25124.7655573 5.4122684 5113.9351604 23.8184381 3008.1970688 -8.4029924 1769.5276379 45.6087554 612.2932660 36.4135060 360.1724993 -9.8041476 211.8661701 2.6373869 124.6271554 -0.1448996 73.3100894 27.9730114 43.1235808 18.4639348 25.3668115 -8.3616758 14.9216534 -3.2585745 S 1 1.00 8.7774429 9.6168737 S 1 1.00 5.1632016 10.6493759 S 1 1.00 3.0371773 0.1799607 S 1 1.00 1.0509263 0.0519737 S 1 1.00 0.6181920 1.0828540 S 1 1.00 0.3636423 0.2804390 S 1 1.00 0.2139072 0.1074628 P 2 1.00 9.72 0.0134690 3.54 -0.0389777 P 1 1.00 1.33 1.0 P 1 1.00 0.50 1.0 P 1 1.00 0.19 1.0 D 3 1.00 10.11 -0.0194411 4.09 0.0201204 1.71 -0.0158267 D 1 1.00 0.73 1.0 D 1 1.00 0.31 1.0 F 2 1.00 3.99 -0.0029576 1.00 0.0124094 F 1 1.00 0.25 1.0 G 1 1.00 1.27 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rb 0 S 4 1.00 14.8277116 0.0608401 8.7221830 -0.4741652 5.1306958 1.5852121 3.0180562 -1.8427056 S 1 1.00 1.7753272 -0.7055656 S 1 1.00 1.0443101 1.0825966 S 1 1.00 0.6143000 0.9039138 S 1 1.00 0.3613529 0.2340875 S 1 1.00 0.0735504 0.0190446 S 1 1.00 0.0432649 -0.0010159 S 1 1.00 0.0254499 0.0007439 P 2 1.00 3.0726016 0.0090140 1.1369353 -0.0358530 P 1 1.00 0.4569368 0.0387502 P 1 1.00 0.1936542 0.0104052 P 1 1.00 0.0835914 -0.0155420 D 2 1.00 1.3411819 0.0009034 0.4379095 -0.0071483 D 1 1.00 0.1567271 0.0054534 D 1 1.00 0.0595258 0.0020127 D 1 1.00 0.0230791 -0.0000857 F 3 1.00 0.8445587 -0.0026174 0.3153454 -0.0002409 0.1184513 0.0017392 G 1 1.00 0.1808175 -0.0005805 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sr 0 S 4 1.00 31.8879343 0.0098846 9.4301300 -0.4292237 5.6307588 1.8718426 3.3787864 -2.2401775 S 1 1.00 1.9875213 -1.0459798 S 1 1.00 1.1926297 1.5872570 S 1 1.00 0.6877236 1.0628047 S 1 1.00 0.4045433 0.1207048 S 1 1.00 0.1399804 -0.0014185 S 1 1.00 0.0823414 0.0523519 S 1 1.00 0.0416009 0.0055320 P 2 1.00 1.2481443 -0.0208349 0.6134265 0.0441633 P 1 1.00 0.2972469 -0.0117882 P 1 1.00 0.1428327 0.0034458 P 1 1.00 0.0684432 0.0121751 D 2 1.00 6.8818940 -0.0017912 2.2949967 0.0041742 D 1 1.00 0.7554207 -0.0072096 D 1 1.00 0.2467349 0.0030798 D 1 1.00 0.0803815 0.0033670 F 3 1.00 1.1408701 -0.0079217 0.3641675 0.0018987 0.1173184 0.0014617 G 1 1.00 0.5831166 -0.0019680 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Y 0 S 4 1.00 18.4228114 0.0772748 10.8369476 -0.6623447 6.3746749 2.2907103 3.7498086 -2.6367675 S 1 1.00 2.2278274 -1.2630679 S 1 1.00 1.3104867 2.1090354 S 1 1.00 0.7632421 1.0378195 S 1 1.00 0.4489659 0.0761421 S 1 1.00 0.1569050 0.0391803 S 1 1.00 0.0922971 0.0750974 S 1 1.00 0.0537548 0.0067681 P 1 1.00 1.9203007 -0.0189987 P 1 1.00 0.7990992 0.0569819 P 1 1.00 0.3478309 -0.0332631 P 1 1.00 0.1557017 0.0293924 P 1 1.00 0.0703636 0.0078524 D 1 1.00 5.7534743 -0.0019703 D 1 1.00 1.5794103 0.0085600 D 1 1.00 0.5341157 0.0058071 D 1 1.00 0.2098183 -0.0109252 D 1 1.00 0.0871171 -0.0012422 F 2 1.00 1.4562045 -0.0211924 0.4296594 0.0072121 F 1 1.00 0.1278076 0.0057355 G 1 1.00 1.2949792 -0.0069217 G 1 1.00 0.3816201 -0.0034052 G 1 1.00 0.1117575 -0.0001238 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zr 0 S 4 1.00 31.9496472 0.0195674 11.3910710 -0.5829896 6.7006298 2.5436590 3.9415468 -3.3335860 S 1 1.00 2.2841235 -1.1025801 S 1 1.00 1.3981576 2.4449632 S 1 1.00 0.8224456 0.9442535 S 1 1.00 0.4580096 0.2849803 S 1 1.00 0.1716120 0.0927324 S 1 1.00 0.0984717 0.0408062 S 1 1.00 0.0579245 0.0061353 P 1 1.00 4.1403511 0.0046965 P 1 1.00 1.8165899 -0.0261014 P 1 1.00 0.7885726 0.0484164 P 1 1.00 0.3401489 -0.0181762 P 1 1.00 0.1464135 0.0222905 D 1 1.00 2.3340737 0.0057914 D 1 1.00 1.0436609 -0.0117083 D 1 1.00 0.4601097 -0.0029746 D 1 1.00 0.2011495 -0.0048693 D 1 1.00 0.0876937 0.0011630 F 2 1.00 1.3813732 -0.0193482 0.4572625 0.0096168 F 1 1.00 0.1536990 0.0035806 G 1 1.00 1.7041213 0.0409467 G 1 1.00 0.6942669 0.0321446 G 1 1.00 0.2810797 0.0088093 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nb 0 S 4 1.00 23.6097510 0.0912480 12.9971517 -0.8368562 7.6453831 2.7528925 4.2087782 -3.5380896 S 1 1.00 2.5422363 -1.1550316 S 1 1.00 1.5561536 2.3966300 S 1 1.00 0.9153844 1.2961509 S 1 1.00 0.4653603 0.4380934 S 1 1.00 0.2045671 0.1218763 S 1 1.00 0.1112405 0.0160331 S 1 1.00 0.0687820 0.0028044 P 1 1.00 5.9462204 0.0130780 P 1 1.00 2.0624858 -0.0372894 P 1 1.00 0.7053392 0.0384440 P 1 1.00 0.2391997 0.0099773 P 1 1.00 0.0808938 0.0003522 D 1 1.00 2.7449282 0.0046132 D 1 1.00 1.1660024 -0.0368833 D 1 1.00 0.4883430 -0.0006567 D 1 1.00 0.2028178 -0.0019691 D 1 1.00 0.0840000 -0.0001161 F 2 1.00 1.3761326 -0.0164750 0.6115734 0.0087170 F 1 1.00 0.2755593 0.0013529 G 1 1.00 1.8119518 0.0174156 G 1 1.00 0.6678930 0.0089653 G 1 1.00 0.2446494 0.0024517 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mo 0 S 4 1.00 22.6901662 0.1949917 13.6509970 -1.4097522 8.3560478 3.9693529 4.9153221 -3.9889833 S 1 1.00 3.0020634 -1.8916027 S 1 1.00 1.7008034 2.8537224 S 1 1.00 1.0004726 1.3330890 S 1 1.00 0.5585539 0.5294105 S 1 1.00 0.2467601 0.1825446 S 1 1.00 0.1197869 0.0350951 S 1 1.00 0.0704629 0.0030547 P 1 1.00 1.7973997 -0.0280976 P 1 1.00 0.8392010 0.0586922 P 1 1.00 0.3863176 -0.0142975 P 1 1.00 0.1763512 0.0101649 P 1 1.00 0.0802794 0.0001163 D 1 1.00 2.5392437 0.0080985 D 1 1.00 1.1855659 -0.0103385 D 1 1.00 0.5457631 -0.0056162 D 1 1.00 0.2491370 -0.0102279 D 1 1.00 0.1134133 -0.0016306 F 2 1.00 1.7005722 -0.0210507 0.7055475 0.0101358 F 1 1.00 0.2986974 0.0029125 G 1 1.00 2.0378148 0.0090181 G 1 1.00 0.7511470 0.0014579 G 1 1.00 0.2751454 0.0008835 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tc 0 S 4 1.00 24.8047177 0.1969662 14.8842890 -1.3943496 8.7554639 4.4802534 5.2537931 -4.9671050 S 1 1.00 3.0753955 -1.8426465 S 1 1.00 1.7821012 3.4225978 S 1 1.00 1.0482948 1.2785008 S 1 1.00 0.5837533 0.6932854 S 1 1.00 0.2253937 0.1894790 S 1 1.00 0.1255127 0.0020034 S 1 1.00 0.0738310 0.0098414 P 1 1.00 7.6664708 0.0114058 P 1 1.00 2.6591660 -0.0353321 P 1 1.00 0.9093949 0.0508359 P 1 1.00 0.3084006 -0.0059814 P 1 1.00 0.1042965 0.0023174 D 1 1.00 5.6542827 -0.0077142 D 1 1.00 2.3987947 0.0119366 D 1 1.00 1.0009673 0.0293466 D 1 1.00 0.4136089 0.0093865 D 1 1.00 0.1703531 0.0019693 F 2 1.00 1.5866517 -0.0186055 0.6286164 0.0125267 F 1 1.00 0.2618564 -0.0001327 G 1 1.00 2.2280694 0.0331682 G 1 1.00 0.8126598 0.0129781 G 1 1.00 0.2951546 0.0029686 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ru 0 S 4 1.00 26.6762856 0.2165048 15.6919322 -1.6924857 9.5102427 5.1491315 5.5942603 -5.8321471 S 1 1.00 3.2101693 -1.6589959 S 1 1.00 1.8788006 3.7136026 S 1 1.00 1.1051768 1.5250798 S 1 1.00 0.5884287 0.7380653 S 1 1.00 0.2485272 0.1692541 S 1 1.00 0.1323232 0.0214899 S 1 1.00 0.0778372 0.0047811 P 1 1.00 8.7134989 0.0113560 P 1 1.00 2.8784139 -0.0343923 P 1 1.00 0.9374995 0.0488087 P 1 1.00 0.3027920 -0.0027843 P 1 1.00 0.0975236 -0.0016201 D 1 1.00 2.2115508 0.0078913 D 1 1.00 1.0869127 -0.0041759 D 1 1.00 0.5266832 0.0029830 D 1 1.00 0.2530812 -0.0066125 D 1 1.00 0.1212725 -0.0003084 F 2 1.00 1.7397365 -0.0181947 0.7482841 0.0122301 F 1 1.00 0.3542304 -0.0007698 G 1 1.00 2.5071456 0.0729714 G 1 1.00 0.9241443 0.0347206 G 1 1.00 0.3385144 0.0042387 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rh 0 S 4 1.00 29.3101190 0.2308387 17.2412460 -1.6855742 10.1419091 5.4619560 5.9658287 -6.5704893 S 1 1.00 3.3723789 -1.5692224 S 1 1.00 1.9837523 4.1042386 S 1 1.00 1.1496062 1.6157725 S 1 1.00 0.6728683 0.7715724 S 1 1.00 0.3958049 0.1915225 S 1 1.00 0.2282225 0.1354333 S 1 1.00 0.0907871 0.0031274 P 1 1.00 4.4734721 -0.0001018 P 1 1.00 2.1985809 -0.0346250 P 1 1.00 1.0653622 0.0806528 P 1 1.00 0.5119266 -0.0171196 P 1 1.00 0.2453071 -0.0152897 D 1 1.00 6.5749622 0.0235711 D 1 1.00 2.8104159 -0.0567584 D 1 1.00 1.2629928 -0.0593122 D 1 1.00 0.5856334 0.0099826 D 1 1.00 0.2744598 0.0050638 F 2 1.00 1.7971363 -0.0240558 0.7726280 0.0164170 F 1 1.00 0.3300935 0.0041275 G 1 1.00 7.0667397 0.0081334 G 1 1.00 2.4807901 0.0572796 G 1 1.00 0.8654422 0.0167799 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pd 0 S 4 1.00 51.0211803 0.0538811 17.6543867 -1.3608599 10.3849330 5.9322863 6.2315704 -7.8659686 S 1 1.00 3.6656295 -1.3215872 S 1 1.00 2.1995933 4.1735311 S 1 1.00 1.2683839 2.2689133 S 1 1.00 0.7461081 0.6712480 S 1 1.00 0.4477087 0.3367069 S 1 1.00 0.2581689 0.0896295 S 1 1.00 0.1518640 0.0380638 P 1 1.00 5.6999676 0.0141426 P 1 1.00 2.5155374 -0.0569343 P 1 1.00 1.1229524 0.0732647 P 1 1.00 0.5047808 -0.0021359 P 1 1.00 0.2274325 -0.0233875 D 1 1.00 3.8006002 0.0012299 D 1 1.00 1.5882692 -0.0485992 D 1 1.00 0.6550157 -0.0041355 D 1 1.00 0.2680210 0.0031650 D 1 1.00 0.1093843 -0.0006315 F 2 1.00 2.0106185 -0.0150205 0.8268460 0.0105330 F 1 1.00 0.3451253 0.0027275 G 1 1.00 7.5375072 0.0047006 G 1 1.00 2.7664349 0.0340131 G 1 1.00 1.0133462 0.0097463 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ag 0 S 4 1.00 33.0003921 0.2038586 19.4119948 -1.6877257 11.0829946 6.6111686 6.5194084 -9.3277547 S 1 1.00 3.7221609 -0.4582552 S 1 1.00 2.2558505 4.4241274 S 1 1.00 1.3269709 2.3916529 S 1 1.00 0.7982463 0.7922029 S 1 1.00 0.3973142 0.3672976 S 1 1.00 0.1459674 0.0505674 S 1 1.00 0.0619668 0.0003115 P 1 1.00 8.6302966 0.0181446 P 1 1.00 2.6201449 -0.0579345 P 1 1.00 0.8433914 0.0710520 P 1 1.00 0.2816572 -0.0287439 P 1 1.00 0.0952523 -0.0047699 D 1 1.00 7.2207512 -0.0100289 D 1 1.00 3.2511233 0.0337244 D 1 1.00 1.4866000 -0.0143934 D 1 1.00 0.6861688 -0.0134013 D 1 1.00 0.3177130 0.0001632 F 2 1.00 4.3005188 -0.0015244 1.6452068 -0.0021536 F 1 1.00 0.6333305 0.0034774 G 1 1.00 4.3915496 0.0028464 G 1 1.00 2.0620255 0.0033503 G 1 1.00 0.9729182 -0.0008695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cd 0 S 4 1.00 51.9694461 0.0883266 20.2189912 -1.7697622 11.8935239 7.5473655 7.1368136 -10.1983309 S 1 1.00 4.0343163 -1.0927616 S 1 1.00 2.4208270 5.3174660 S 1 1.00 1.4240158 2.6936134 S 1 1.00 0.7450006 0.8771888 S 1 1.00 0.2949185 0.1850001 S 1 1.00 0.1704979 0.0405807 S 1 1.00 0.1002929 0.0268722 P 1 1.00 1.8931176 -0.0250445 P 1 1.00 0.8838914 0.0320446 P 1 1.00 0.4068903 -0.0152044 P 1 1.00 0.1857425 0.0150557 P 1 1.00 0.0845546 0.0034040 D 1 1.00 8.6400749 -0.0050684 D 1 1.00 3.0268264 0.0281445 D 1 1.00 1.0897690 -0.0279352 D 1 1.00 0.3989943 0.0110911 D 1 1.00 0.1469111 0.0058711 F 2 1.00 3.2884486 0.0037392 1.3487599 -0.0029125 F 1 1.00 0.5670248 0.0011575 G 1 1.00 5.9447998 0.0006741 G 1 1.00 2.0610067 0.0012980 G 1 1.00 0.7189977 -0.0009113 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** In 0 S 4 1.00 49.9211080 0.1736250 29.3653568 -0.8112730 11.7138181 6.3143059 6.8904810 -12.3674999 S 1 1.00 4.0937562 1.8377240 S 1 1.00 2.4080918 5.2955492 S 1 1.00 1.4815213 2.5377656 S 1 1.00 0.7966937 0.7816533 S 1 1.00 0.2883217 0.2330778 S 1 1.00 0.1696010 0.0610977 S 1 1.00 0.0856835 0.0154366 P 2 1.00 3.7832538 1.0 1.3534047 1.0 P 1 1.00 0.5058912 0.0168893 P 1 1.00 0.1943310 0.0376631 P 1 1.00 0.0753446 0.0026298 D 3 1.00 9.5381158 -0.0036902 3.3034566 0.0200371 1.1799064 -0.0213596 D 1 1.00 0.4294894 0.0160099 D 1 1.00 0.1573383 0.0057634 F 2 1.00 1.1653200 -0.0017274 0.3487082 0.0022936 F 1 1.00 0.1039500 0.0005247 G 1 1.00 0.6332593 -0.0007994 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sn 0 S 4 1.00 31.2387916 -0.4647563 19.1218880 0.7746856 11.2481691 4.9426802 6.8852289 -13.7382140 S 1 1.00 4.1524054 4.5680214 S 1 1.00 2.2894704 5.7429605 S 1 1.00 1.3467473 2.0193063 S 1 1.00 0.5371532 0.3276598 S 1 1.00 0.2741191 0.2086801 S 1 1.00 0.1612465 0.0989278 S 1 1.00 0.0782836 0.0102271 P 2 1.00 4.2249132 1.0 1.5867453 1.0 P 1 1.00 0.5870916 0.0256092 P 1 1.00 0.2153060 0.0322861 P 1 1.00 0.0787283 0.0016698 D 3 1.00 3.1923180 -0.0186449 1.3067780 0.0245523 0.5384098 -0.0179147 D 1 1.00 0.2227010 -0.0124363 D 1 1.00 0.0922357 -0.0007457 F 2 1.00 1.4966252 -0.0014873 0.6167066 0.0017655 F 1 1.00 0.2536500 0.0025646 G 1 1.00 0.5747157 -0.0024205 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sb 0 S 4 1.00 57.7143676 0.2216592 33.9496271 -0.9373366 13.1424655 7.5699431 7.7308618 -15.5941282 S 1 1.00 4.6853613 2.9492367 S 1 1.00 2.7560948 6.8939008 S 1 1.00 1.6703571 2.8356894 S 1 1.00 0.8567648 0.2973843 S 1 1.00 0.3459747 0.4399703 S 1 1.00 0.1941107 0.1407647 S 1 1.00 0.1141828 0.0306082 P 2 1.00 4.8928790 0.0161202 1.7252227 -0.0430711 P 1 1.00 0.6206252 0.0346402 P 1 1.00 0.2260065 0.0211668 P 1 1.00 0.0826410 0.0018079 D 3 1.00 3.1261744 0.0079150 1.3258246 -0.0129211 0.5750726 0.0118939 D 1 1.00 0.2528859 -0.0085159 D 1 1.00 0.1117206 -0.0016314 F 2 1.00 1.8404045 0.0032631 0.9629380 -0.0072133 F 1 1.00 0.5029600 0.0087065 G 1 1.00 0.7040401 -0.0033090 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Te 0 S 4 1.00 45.8923171 0.2824062 25.9421266 -2.6481348 15.2600740 10.3488865 8.9765139 -15.0383635 S 1 1.00 5.2803021 -1.1878378 S 1 1.00 3.1684917 9.4677160 S 1 1.00 1.8638186 2.9347566 S 1 1.00 1.1184008 0.2761735 S 1 1.00 0.3869899 0.6025633 S 1 1.00 0.2276411 0.1700390 S 1 1.00 0.1339065 0.0616018 P 2 1.00 5.5689637 0.0192092 2.0332966 -0.0471192 P 1 1.00 0.7319547 0.0394711 P 1 1.00 0.2612903 0.0128218 P 1 1.00 0.0930153 0.0011498 D 3 1.00 4.1438402 0.0169742 1.6316912 -0.0193454 0.6537365 0.0174281 D 1 1.00 0.2646969 0.0186739 D 1 1.00 0.1075556 0.0018136 F 2 1.00 1.7885159 -0.0030102 0.7768242 0.0046119 F 1 1.00 0.3367900 0.0038150 G 1 1.00 0.7345132 -0.0041990 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** I 0 S 4 1.00 129.9537471 0.0331547 25.6994960 -2.2540948 15.6359930 10.9929981 9.2032587 -17.9755829 S 1 1.00 5.4136814 1.3660383 S 1 1.00 3.1529885 10.6040521 S 1 1.00 1.8546991 1.8140037 S 1 1.00 0.6481820 0.2070696 S 1 1.00 0.3812835 0.7208308 S 1 1.00 0.2220638 0.1550170 S 1 1.00 0.1306257 0.0479420 P 2 1.00 6.3414007 0.0175949 2.2502515 -0.0450366 P 1 1.00 0.7853950 0.0437747 P 1 1.00 0.2714491 0.0026449 P 1 1.00 0.0935145 -0.0009715 D 3 1.00 14.1399698 0.0037566 5.2162306 -0.0186363 1.9554103 0.0143662 D 1 1.00 0.7402137 -0.0132379 D 1 1.00 0.2811242 -0.0194808 F 2 1.00 1.8878261 -0.0038611 0.7736294 0.0075270 F 1 1.00 0.3166600 0.0033025 G 1 1.00 0.9097867 -0.0028599 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Xe 0 S 4 1.00 50.8073424 0.5191416 29.8866712 -3.6511464 17.5803943 12.5652412 10.3414081 -17.1144379 S 1 1.00 6.0831811 -2.8948770 S 1 1.00 3.5783417 13.6089205 S 1 1.00 2.1049068 1.7498122 S 1 1.00 0.7283414 0.2203818 S 1 1.00 0.4284361 0.8932188 S 1 1.00 0.2520212 0.2312029 S 1 1.00 0.1482478 0.0509501 P 2 1.00 7.17 0.0175949 2.54 -0.0450366 P 1 1.00 0.89 1.0 P 1 1.00 0.31 1.0 P 1 1.00 0.11 1.0 D 3 1.00 15.98 0.0037566 5.89 -0.0186363 2.21 0.0143662 D 1 1.00 0.84 1.0 D 1 1.00 0.32 1.0 F 2 1.00 2.13 -0.0038611 0.87 0.0075270 F 1 1.00 0.36 1.0 G 1 1.00 1.03 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cs 0 S 4 1.00 16.5325652 -0.0169720 9.7250381 0.1460652 5.7344868 -0.6702244 3.3315825 1.7636965 S 1 1.00 1.9992444 -1.6178066 S 1 1.00 1.1528537 -0.9975717 S 1 1.00 0.6849307 1.2318250 S 1 1.00 0.4029004 0.6410558 S 1 1.00 0.2297292 0.1327203 S 1 1.00 0.0489643 0.0092818 S 1 1.00 0.0274712 -0.0006899 P 2 1.00 2.5056618 0.0117986 0.8678690 -0.0355306 P 1 1.00 0.2966131 0.0475536 P 1 1.00 0.1005740 -0.0065267 P 1 1.00 0.0340126 -0.0019562 D 2 1.00 1.1521088 0.0016446 0.4611706 -0.0096583 D 1 1.00 0.1881060 0.0032943 D 1 1.00 0.0776108 0.0025833 D 1 1.00 0.0321450 0.0001444 F 3 1.00 0.6157554 -0.0045421 0.2296413 0.0003306 0.0867322 0.0007464 G 1 1.00 0.2855416 -0.0009947 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ba 0 S 4 1.00 17.6467454 -0.2043885 10.8570096 0.9988078 6.5148441 -2.6422189 3.8322611 4.5348196 S 1 1.00 2.2995820 -3.5333857 S 1 1.00 1.2999136 -0.7745134 S 1 1.00 0.7800246 1.2728578 S 1 1.00 0.4588380 0.9855216 S 1 1.00 0.0933926 0.0219396 S 1 1.00 0.0549368 0.0240349 S 1 1.00 0.0194505 0.0008734 P 2 1.00 3.3090543 0.0084477 1.2476719 -0.0279101 P 1 1.00 0.4630816 0.0352309 P 1 1.00 0.1702794 0.0029967 P 1 1.00 0.0624200 0.0168317 D 2 1.00 1.3764634 0.0029492 0.6669676 -0.0080408 D 1 1.00 0.3208320 0.0034124 D 1 1.00 0.1536602 -0.0047668 D 1 1.00 0.0734882 -0.0005866 F 3 1.00 2.0118372 0.0046272 0.9229160 -0.0111932 0.4226647 0.0000323 G 1 1.00 0.5296055 -0.0028225 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** La 0 S 4 1.00 17.6099386 -0.0360198 10.3587871 0.2868368 6.0934040 -1.2729320 3.5843552 3.3276739 S 1 1.00 2.1084442 -3.8722091 S 1 1.00 0.7368611 1.7684916 S 1 1.00 0.4334477 0.4497990 S 1 1.00 0.2524448 0.0822052 S 1 1.00 0.1484969 0.0291853 S 1 1.00 0.0873511 0.0442031 S 1 1.00 0.0513830 0.0098434 P 1 1.00 4.2941634 0.0118889 P 1 1.00 1.5678515 -0.0340976 P 1 1.00 0.5644018 0.0424354 P 1 1.00 0.2014779 0.0042923 P 1 1.00 0.0717230 0.0107286 D 1 1.00 1.3700039 0.0051491 D 1 1.00 0.7087546 -0.0049203 D 1 1.00 0.3615157 -0.0068229 D 1 1.00 0.1828580 -0.0113111 D 1 1.00 0.0922343 -0.0036977 F 2 1.00 0.9957125 -0.0092472 0.4731394 -0.0027479 F 1 1.00 0.2234196 0.0040615 G 1 1.00 1.6277423 0.0013551 G 1 1.00 0.5999926 0.0123505 G 1 1.00 0.2197775 0.0046045 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hf 0 S 4 1.00 22.7379198 0.3386767 13.9893113 -1.8152067 8.3944093 4.0726485 4.9378877 -3.1262643 S 1 1.00 2.8474069 -2.2962445 S 1 1.00 1.7086116 2.1211369 S 1 1.00 1.0050656 1.6206345 S 1 1.00 0.5090252 0.2149525 S 1 1.00 0.2005007 0.1244491 S 1 1.00 0.1203369 0.0588904 S 1 1.00 0.0707864 0.0196081 P 1 1.00 8.6876159 0.0044404 P 1 1.00 2.9520544 -0.0177117 P 1 1.00 0.9882283 0.0337688 P 1 1.00 0.3279003 -0.0133848 P 1 1.00 0.1084804 0.0329225 D 1 1.00 5.3853247 -0.0078752 D 1 1.00 1.8910042 0.0251620 D 1 1.00 0.7054322 -0.0162403 D 1 1.00 0.2733923 -0.0096680 D 1 1.00 0.1073454 0.0033310 F 2 1.00 1.5856277 -0.0163882 0.5025690 0.0070772 F 1 1.00 0.1806953 0.0004404 G 1 1.00 1.5143193 -0.0150935 G 1 1.00 0.6169406 -0.0141241 G 1 1.00 0.2497735 -0.0025013 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ta 0 S 4 1.00 22.8527132 0.3259813 13.7139915 -2.0490751 8.4118450 4.8778884 5.2011925 -3.6263453 S 1 1.00 2.9545148 -2.6165030 S 1 1.00 1.8085175 2.1737443 S 1 1.00 1.0638338 1.6708589 S 1 1.00 0.5459089 0.5223169 S 1 1.00 0.2367153 0.1950698 S 1 1.00 0.1273732 0.0434717 S 1 1.00 0.0749254 0.0028228 P 1 1.00 4.9406412 0.0186019 P 1 1.00 1.8988299 -0.0516289 P 1 1.00 0.7195251 0.0482579 P 1 1.00 0.2703718 -0.0021739 P 1 1.00 0.1013138 0.0038548 D 1 1.00 2.7629851 0.0070240 D 1 1.00 1.1049374 -0.0353551 D 1 1.00 0.4659311 0.0028396 D 1 1.00 0.2031096 -0.0005468 D 1 1.00 0.0895480 -0.0009639 F 2 1.00 1.1163028 -0.0135587 0.4585788 0.0111379 F 1 1.00 0.1960556 0.0002303 G 1 1.00 1.4844387 0.0158316 G 1 1.00 0.5603502 0.0076635 G 1 1.00 0.2110499 0.0021677 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** W 0 S 4 1.00 23.3623178 0.4033255 14.3384253 -2.2969338 8.6473457 5.4965831 5.2932130 -4.3250365 S 1 1.00 3.1136546 -2.5431511 S 1 1.00 1.7817313 2.6046978 S 1 1.00 1.0773891 1.4503417 S 1 1.00 0.6337583 0.4700192 S 1 1.00 0.3727990 0.2286580 S 1 1.00 0.2192935 0.1647729 S 1 1.00 0.1080597 0.0280397 P 1 1.00 1.7902753 -0.0284183 P 1 1.00 0.8321368 0.0614570 P 1 1.00 0.3852473 -0.0276493 P 1 1.00 0.1779303 0.0276737 P 1 1.00 0.0821137 0.0011607 D 1 1.00 2.4029601 0.0110485 D 1 1.00 1.1219355 -0.0169485 D 1 1.00 0.5164715 -0.0056947 D 1 1.00 0.2357655 -0.0124397 D 1 1.00 0.1073263 -0.0014511 F 2 1.00 1.4801525 -0.0249226 0.6352033 0.0149743 F 1 1.00 0.2766107 0.0029713 G 1 1.00 1.6963435 0.0104289 G 1 1.00 0.6692890 0.0028665 G 1 1.00 0.2671445 0.0018391 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Re 0 S 4 1.00 25.3049480 0.4805131 15.2611343 -2.6865851 9.3416450 5.8254490 5.4950851 -4.3673994 S 1 1.00 3.1062758 -3.3092765 S 1 1.00 1.9014134 3.4285862 S 1 1.00 1.1184785 1.5101625 S 1 1.00 0.5851929 0.6972014 S 1 1.00 0.2559532 0.2231023 S 1 1.00 0.1339158 0.0426337 S 1 1.00 0.0787740 0.0208274 P 1 1.00 2.2033341 -0.0420046 P 1 1.00 1.0225949 0.1026822 P 1 1.00 0.4813040 -0.0514707 P 1 1.00 0.2284716 0.0024308 P 1 1.00 0.1087638 0.0204922 D 1 1.00 6.4096346 -0.0075077 D 1 1.00 2.3402359 0.0228025 D 1 1.00 0.8424480 -0.0144468 D 1 1.00 0.3007337 -0.0132026 D 1 1.00 0.1070565 0.0005463 F 2 1.00 5.9179950 0.0027189 1.9083953 -0.0176365 F 1 1.00 0.6243117 0.0094236 G 1 1.00 1.8573388 0.0041593 G 1 1.00 0.8348138 -0.0021146 G 1 1.00 0.3813500 0.0005980 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Os 0 S 4 1.00 26.0004809 0.4711836 15.9154135 -2.4793345 9.3620077 5.8099433 5.3039968 -5.3265065 S 1 1.00 3.1130468 -2.5947463 S 1 1.00 1.9055581 3.5118664 S 1 1.00 1.1209165 1.5682106 S 1 1.00 0.5864575 0.8187971 S 1 1.00 0.2565159 0.2727158 S 1 1.00 0.1342077 0.0326954 S 1 1.00 0.0789457 0.0010249 P 1 1.00 9.5838254 0.0170831 P 1 1.00 3.1659172 -0.0445201 P 1 1.00 1.0311393 0.0620311 P 1 1.00 0.3330356 -0.0153384 P 1 1.00 0.1072645 0.0023930 D 1 1.00 8.0476299 0.0036460 D 1 1.00 2.3090979 -0.0121265 D 1 1.00 0.7062430 0.0121501 D 1 1.00 0.2249058 0.0042197 D 1 1.00 0.0726195 -0.0000666 F 2 1.00 1.6056776 -0.0197608 0.5636757 0.0153960 F 1 1.00 0.1966425 0.0002588 G 1 1.00 1.9148331 0.0690279 G 1 1.00 0.7411062 0.0285502 G 1 1.00 0.2850409 0.0025849 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ir 0 S 4 1.00 26.6307757 0.5177215 16.0607263 -2.9928774 9.8310912 6.7312034 5.7829947 -5.3059791 S 1 1.00 3.2690260 -3.7224154 S 1 1.00 2.0010361 4.0557144 S 1 1.00 1.1770800 1.6057191 S 1 1.00 0.6490030 1.1003734 S 1 1.00 0.2810451 0.3067754 S 1 1.00 0.1409322 0.0240663 S 1 1.00 0.0829013 -0.0011294 P 1 1.00 8.1966999 0.0218374 P 1 1.00 3.0002158 -0.0600483 P 1 1.00 1.0827372 0.0802816 P 1 1.00 0.3874799 -0.0256075 P 1 1.00 0.1382825 0.0030556 D 1 1.00 3.9845055 0.0159746 D 1 1.00 1.4679208 -0.0885892 D 1 1.00 0.5748278 0.0114514 D 1 1.00 0.2339323 -0.0006577 D 1 1.00 0.0964630 -0.0007168 F 2 1.00 1.5804788 -0.0166654 0.5284091 0.0154318 F 1 1.00 0.1755614 -0.0007255 G 1 1.00 2.0107759 0.0476884 G 1 1.00 0.7782394 0.0157387 G 1 1.00 0.2993228 0.0022449 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pt 0 S 4 1.00 27.3032355 0.4254407 16.0607263 -2.8743600 9.7344766 7.4335236 5.7829947 -6.8140678 S 1 1.00 3.4017615 -2.9580148 S 1 1.00 2.0208964 4.1765425 S 1 1.00 1.1311508 1.8607076 S 1 1.00 0.6653828 0.8189852 S 1 1.00 0.3914016 0.3621985 S 1 1.00 0.2302363 0.1005450 S 1 1.00 0.1126025 0.0131958 P 1 1.00 6.1685356 0.0264002 P 1 1.00 2.7429261 -0.0836981 P 1 1.00 1.2025503 0.1053993 P 1 1.00 0.5228149 -0.0362309 P 1 1.00 0.2266651 0.0190001 D 1 1.00 3.0954010 0.0146421 D 1 1.00 1.3785036 -0.0540360 D 1 1.00 0.6220505 0.0043368 D 1 1.00 0.2829541 -0.0188703 D 1 1.00 0.1290536 -0.0013434 F 2 1.00 1.6832598 -0.0198753 0.7163718 0.0180265 F 1 1.00 0.3083391 -0.0047508 G 1 1.00 2.1558237 0.0318404 G 1 1.00 0.8343779 0.0085873 G 1 1.00 0.3209146 0.0028695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Au 0 S 4 1.00 28.2452505 0.4467851 16.5778354 -3.0662858 10.1476241 7.7959203 5.9691905 -7.0482833 S 1 1.00 3.6538607 -3.2757558 S 1 1.00 2.1445411 4.1629636 S 1 1.00 1.2614947 2.2725427 S 1 1.00 0.7146933 0.9834560 S 1 1.00 0.4204078 0.3795078 S 1 1.00 0.2199551 0.1545322 S 1 1.00 0.0962081 0.0097466 P 1 1.00 7.5722886 0.0189551 P 1 1.00 2.6998544 -0.0609335 P 1 1.00 0.9635729 0.0823214 P 1 1.00 0.3441024 -0.0380237 P 1 1.00 0.1229071 -0.0058157 D 1 1.00 6.8027810 -0.0159795 D 1 1.00 2.9625600 0.0464398 D 1 1.00 1.3082794 -0.0265724 D 1 1.00 0.5826481 -0.0166250 D 1 1.00 0.2602216 -0.0055737 F 2 1.00 1.9754530 -0.0124600 0.8157566 0.0106630 F 1 1.00 0.3408128 0.0015514 G 1 1.00 2.3463119 0.0098587 G 1 1.00 0.8956940 0.0008294 G 1 1.00 0.3442127 0.0002724 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hg 0 S 4 1.00 27.8729499 0.3331174 16.3958524 -2.5730499 9.6446188 8.4196819 5.6733050 -10.6735979 S 1 1.00 1.9630812 4.2385175 S 1 1.00 1.1547536 2.1493341 S 1 1.00 0.6792668 0.6605303 S 1 1.00 0.3995687 0.3641900 S 1 1.00 0.2350404 0.1092528 S 1 1.00 0.1382591 0.0400156 S 1 1.00 0.0813289 0.0037425 P 1 1.00 1.6943070 -0.0184145 P 1 1.00 0.8362763 0.0260387 P 1 1.00 0.4059931 -0.0189702 P 1 1.00 0.1951779 0.0188931 P 1 1.00 0.0935262 0.0025395 D 1 1.00 8.3848824 -0.0084800 D 1 1.00 2.9083518 0.0300474 D 1 1.00 0.9946128 -0.0293901 D 1 1.00 0.3373002 0.0089540 D 1 1.00 0.1140699 0.0017339 F 2 1.00 3.7826413 0.0014967 0.8757371 -0.0000768 F 1 1.00 0.2037884 -0.0006129 G 1 1.00 5.1623898 0.0003994 G 1 1.00 1.9992876 0.0033125 G 1 1.00 0.7792167 -0.0013159 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tl 0 S 4 1.00 28.5237942 0.5451875 16.9909666 -3.7517060 10.2982993 10.5302531 6.1795851 -11.2564261 S 1 1.00 3.6350500 -1.9626116 S 1 1.00 2.1812437 5.5760147 S 1 1.00 1.2578027 2.2023740 S 1 1.00 0.7398839 0.8787837 S 1 1.00 0.4541143 0.2896401 S 1 1.00 0.2357894 0.2238820 S 1 1.00 0.0866223 0.0146728 P 2 1.00 3.1078607 1.0 1.2541619 1.0 P 1 1.00 0.4990026 0.0316199 P 1 1.00 0.1968827 0.0331157 P 1 1.00 0.0774648 0.0011608 D 1 1.00 6.8126425 -0.0043372 D 3 1.00 2.6804781 0.0216744 1.0546514 -0.0246906 0.4149594 0.0145071 D 1 1.00 0.1632685 0.0064427 F 2 1.00 1.0581890 -0.0008685 0.4302107 -0.0012987 F 1 1.00 0.1747600 0.0013458 G 1 1.00 0.5623024 -0.0007528 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pb 0 S 4 1.00 29.5485529 0.7353872 18.1581268 -4.3747100 10.9509655 11.7080215 6.7033046 -11.4066284 S 1 1.00 3.9431203 -3.9493257 S 1 1.00 2.4167925 6.8862889 S 1 1.00 1.3325968 2.6098502 S 1 1.00 0.7327981 0.8901670 S 1 1.00 0.3018818 0.3647306 S 1 1.00 0.1633603 0.0578416 S 1 1.00 0.0960943 0.0300960 P 2 1.00 9.9012410 1.0 3.9873925 1.0 P 1 1.00 1.5850638 -0.0680275 P 1 1.00 0.6252510 0.0297323 P 1 1.00 0.2460090 0.0343536 D 3 1.00 2.5385939 -0.0187104 1.1178518 0.0268522 0.5013434 -0.0164630 D 1 1.00 0.2273702 -0.0114406 D 1 1.00 0.1035045 -0.0018401 F 2 1.00 1.2755120 0.0006869 0.5727848 -0.0030805 F 1 1.00 0.2584277 0.0032450 G 1 1.00 0.5880719 -0.0022264 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Bi 0 S 4 1.00 51.8020205 -0.2855255 32.1121772 1.5761605 19.0788827 -5.7114949 11.3351005 13.6149056 S 1 1.00 6.6677060 -15.1911297 S 1 1.00 2.1778861 6.9883162 S 1 1.00 1.1696389 1.8934141 S 1 1.00 0.5448910 0.4982552 S 1 1.00 0.2762376 0.3268082 S 1 1.00 0.1624927 0.0964518 S 1 1.00 0.0881553 0.0131968 P 2 1.00 3.8557206 0.0289384 1.5122274 -0.0641238 P 1 1.00 0.5833643 0.0499577 P 1 1.00 0.2228465 0.0150693 P 1 1.00 0.0848520 0.0006925 D 3 1.00 2.4355837 0.0063489 1.1371674 -0.0112341 0.5234833 0.0096554 D 1 1.00 0.2389664 -0.0092493 D 1 1.00 0.1087834 -0.0011776 F 2 1.00 1.4889569 0.0010265 0.7030956 -0.0030812 F 1 1.00 0.3321300 0.0042284 G 1 1.00 0.6087002 -0.0028321 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Po 0 S 4 1.00 31.3175589 0.7608235 19.1251422 -4.9725625 11.5341618 14.6710182 7.0602907 -16.7007606 S 1 1.00 4.1531121 -1.0134009 S 1 1.00 2.4430070 8.1406266 S 1 1.00 1.4370629 1.6385569 S 1 1.00 0.7805294 0.8796028 S 1 1.00 0.3329869 0.5581481 S 1 1.00 0.1720601 0.1310083 S 1 1.00 0.1012118 0.0195393 P 2 1.00 5.0763703 0.0240603 1.8637706 -0.0504364 P 1 1.00 0.6746659 0.0429801 P 1 1.00 0.2421813 0.0028049 P 1 1.00 0.0866931 0.0000694 D 3 1.00 3.1636527 0.0144840 1.3438700 -0.0171571 0.5628372 0.0149380 D 1 1.00 0.2337566 0.0151916 D 1 1.00 0.0968137 0.0014631 F 2 1.00 1.5891020 0.0023563 0.8314513 -0.0059191 F 1 1.00 0.4345900 0.0069739 G 1 1.00 0.6841917 -0.0034581 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** At 0 S 4 1.00 58.2038317 -0.1848414 34.0669993 1.3286913 20.0394108 -6.1129447 12.1767940 15.6815457 S 1 1.00 7.1628198 -18.3107100 S 1 1.00 2.5537111 8.5932950 S 1 1.00 1.5021830 2.0720593 S 1 1.00 0.5816041 0.6620779 S 1 1.00 0.3057567 0.5336767 S 1 1.00 0.1798569 0.1184714 S 1 1.00 0.0998997 0.0185245 P 2 1.00 4.9506786 0.0303578 1.8979309 -0.0665855 P 1 1.00 0.7173865 0.0601145 P 1 1.00 0.2688942 -0.0026528 P 1 1.00 0.1005083 -0.0008925 D 3 1.00 10.1118169 0.0067863 4.0805739 -0.0229907 1.6235678 0.0185183 D 1 1.00 0.6405826 -0.0148890 D 1 1.00 0.2520414 -0.0187209 F 2 1.00 1.5362787 -0.0014670 0.7613943 0.0002276 F 1 1.00 0.3770300 0.0059035 G 1 1.00 0.8223522 -0.0028128 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rn 0 S 4 1.00 97.321724100 -0.61104100000E-01 57.248071400 0.22763530000 19.809020100 -3.3477431000 11.652364500 14.352506000 S 1 1.00 6.8543318000 -22.892717100 S 1 1.00 4.0319598000 6.6716344000 S 1 1.00 2.3717410000 7.2744033000 S 1 1.00 1.3951417000 1.0544772000 S 1 1.00 0.48274800000 0.96236290000 S 1 1.00 0.28396940000 0.35089580000 S 1 1.00 0.16704080000 0.12826190000 P 2 1.00 4.9506786000 0.30357800000E-01 1.8979309000 -0.66585500000E-01 P 1 1.00 0.71738650000 1.0000000000 P 1 1.00 0.26889420000 1.0000000000 P 1 1.00 0.10050830000 1.0000000000 D 3 1.00 10.111816900 0.67863000000E-02 4.0805739000 -0.22990700000E-01 1.6235678000 0.18518300000E-01 D 1 1.00 0.64058260000 1.0000000000 D 1 1.00 0.25204140000 1.0000000000 F 2 1.00 1.5362787000 -0.14670000000E-02 0.76139430000 0.22760000000E-03 F 1 1.00 0.37703000000 1.0000000000 G 1 1.00 0.82235220000 1.0000000000 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ce 0 S 5 1.00 21705.523200 0.12221900000E-01 5426.3808000 -0.68017900000E-01 2713.1904000 0.15977510000 1356.5952000 -0.22893450000 678.29760000 0.25093200000 S 1 1.00 339.14880000 -0.20203880000 S 1 1.00 84.787200000 0.73144530000 S 1 1.00 42.393600000 -3.7509477000 S 1 1.00 21.196800000 14.557813800 S 1 1.00 10.598400000 -31.760738100 S 1 1.00 5.2992000000 23.432584500 S 1 1.00 2.6496000000 2.6441349000 S 1 1.00 1.3248000000 -0.27892680000 S 1 1.00 0.66240000000 2.1010026000 S 1 1.00 0.33120000000 0.99219300000E-01 S 1 1.00 0.16560000000 0.90115600000E-01 S 1 1.00 0.82800000000E-01 0.51229200000E-01 S 1 1.00 0.41400000000E-01 0.21897000000E-02 P 1 1.00 7.3456654000 -0.54815000000E-02 P 1 1.00 3.1261525000 0.39383900000E-01 P 1 1.00 1.3852224000 -0.81807900000E-01 P 1 1.00 0.63946810000 0.79116900000E-01 P 1 1.00 0.30428950000 -0.79296000000E-02 P 1 1.00 0.14605980000 0.28048000000E-02 P 1 1.00 0.72689500000E-01 0.79050000000E-03 D 1 1.00 6.0694867000 0.21013200000E-01 D 1 1.00 3.0455490000 0.79095600000E-01 D 1 1.00 1.5298895000 0.17762600000E-01 D 1 1.00 0.76912750000 -0.30402000000E-02 D 1 1.00 0.38685040000 -0.37222000000E-02 D 1 1.00 0.19460620000 -0.39186000000E-02 F 1 1.00 6.5905544000 -0.10143800000E-01 F 1 1.00 2.8152342000 0.11232600000E-01 F 1 1.00 1.2026653000 -0.14745500000E-01 F 1 1.00 0.53467200000 -0.61280000000E-03 F 1 1.00 0.22843400000 0.53737000000E-02 F 1 1.00 0.10674110000 0.59890000000E-03 G 2 1.00 20.638945300 0.46263000000E-02 8.3908177000 0.79329000000E-02 G 1 1.00 3.2998512000 0.12982800000E-01 G 1 1.00 1.3930834000 0.25095000000E-02 G 1 1.00 0.56836300000 -0.92144000000E-02 G 1 1.00 0.22399370000 -0.26835000000E-02 H 2 1.00 7.7128457000 0.16494000000E-02 2.1617995000 -0.10078000000E-02 H 1 1.00 0.60810570000 -0.45090000000E-03 I 4 1.00 29.450021400 0.11750400000E-01 11.153913800 0.24758900000E-01 4.5904719000 0.18895600000E-01 1.9405309000 0.58629000000E-02 I 1 1.00 0.75305130000 0.12444000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pr 0 S 5 1.00 3156.4087908 -0.29582600000E-01 1497.4811628 0.10034320000 720.12536720 -0.19863560000 350.77383280 0.33960920000 172.94156030 -0.61850600000 S 1 1.00 86.236844900 1.4535027000 S 1 1.00 43.457399000 -4.6501009000 S 1 1.00 22.113450300 15.801574000 S 1 1.00 11.352847400 -32.753775100 S 1 1.00 5.8753267000 21.045447600 S 1 1.00 3.0623314000 6.4606127000 S 1 1.00 1.6060936000 -1.2943461000 S 1 1.00 0.84681010000 2.2751103000 S 1 1.00 0.44842440000 0.61206180000 S 1 1.00 0.23826850000 0.11968200000E-01 S 1 1.00 0.12691120000 0.29421000000E-01 S 1 1.00 0.67696800000E-01 0.32567100000E-01 S 1 1.00 0.36128400000E-01 0.24754000000E-02 P 1 1.00 6.3695542000 -0.30216000000E-02 P 1 1.00 2.9537673000 0.16451000000E-02 P 1 1.00 1.3778489000 -0.51024300000E-01 P 1 1.00 0.64569440000 0.63509500000E-01 P 1 1.00 0.30358950000 -0.16980000000E-03 P 1 1.00 0.14302410000 0.47500000000E-02 P 1 1.00 0.67424800000E-01 0.41682000000E-02 D 1 1.00 11.169451400 -0.51220000000E-02 D 1 1.00 4.8071114000 -0.38218000000E-02 D 1 1.00 2.0688852000 -0.17757000000E-02 D 1 1.00 0.91022750000 -0.11942600000E-01 D 1 1.00 0.40751950000 0.53879000000E-02 D 1 1.00 0.18477660000 0.17480000000E-03 F 1 1.00 17.070858100 -0.10619000000E-02 F 1 1.00 7.1547140000 0.10298300000E-01 F 1 1.00 3.0222322000 -0.13998500000E-01 F 1 1.00 1.2838296000 0.15364400000E-01 F 1 1.00 0.54721740000 0.64194000000E-02 F 1 1.00 0.23350950000 -0.51368000000E-02 G 2 1.00 23.391137800 -0.18457000000E-02 8.8670436000 -0.43345000000E-02 G 1 1.00 3.5295824000 0.74370000000E-03 G 1 1.00 1.4083074000 0.73960000000E-03 G 1 1.00 0.56287060000 -0.47936000000E-02 G 1 1.00 0.22519690000 -0.13169000000E-02 H 2 1.00 10.664453000 0.33499000000E-02 1.7882617000 -0.15448000000E-02 H 1 1.00 0.65957140000 -0.10847000000E-02 I 4 1.00 32.428478000 -0.17399400000E-01 12.389011800 -0.37734000000E-01 5.1175318000 -0.30101400000E-01 2.1921134000 -0.11139400000E-01 I 1 1.00 0.87044630000 -0.22289000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nd 0 S 5 1.00 1099.9768964 0.19702700000E-01 570.41683360 -0.71340500000E-01 297.06924860 0.18160900000 155.33420200 -0.44340490000 81.527956000 1.3310638000 S 1 1.00 42.939879100 -4.8189851000 S 1 1.00 22.688896700 16.786722200 S 1 1.00 12.023934200 -34.309462200 S 1 1.00 6.3891303000 20.359414200 S 1 1.00 3.4031350000 8.5611485000 S 1 1.00 1.8165124000 -1.4795088000 S 1 1.00 0.97139970000 2.2446168000 S 1 1.00 0.52027860000 0.90265540000 S 1 1.00 0.27901650000 0.46281200000E-01 S 1 1.00 0.14978100000 0.54632000000E-02 S 1 1.00 0.80462400000E-01 0.52212400000E-01 S 1 1.00 0.43242900000E-01 0.21077000000E-02 S 1 1.00 0.23243300000E-01 0.76780000000E-03 P 1 1.00 6.6104465000 -0.40173000000E-02 P 1 1.00 3.0595003000 0.11231200000E-01 P 1 1.00 1.4202293000 -0.60497100000E-01 P 1 1.00 0.66080160000 0.71639300000E-01 P 1 1.00 0.30796590000 -0.47956000000E-02 P 1 1.00 0.14367010000 0.48355000000E-02 P 1 1.00 0.67046200000E-01 0.46404000000E-02 D 1 1.00 3.5968616000 0.15740000000E-02 D 1 1.00 1.7284984000 -0.20630000000E-02 D 1 1.00 0.83085890000 -0.71013000000E-02 D 1 1.00 0.39946020000 0.30523000000E-02 D 1 1.00 0.19208020000 0.13756000000E-02 D 1 1.00 0.92369600000E-01 -0.35210000000E-03 F 1 1.00 7.2585316000 -0.68055000000E-02 F 1 1.00 3.0149493000 0.93390000000E-02 F 1 1.00 1.2653069000 -0.11108800000E-01 F 1 1.00 0.53498740000 -0.35885000000E-02 F 1 1.00 0.22721760000 0.41810000000E-02 F 1 1.00 0.96648000000E-01 0.47900000000E-04 G 2 1.00 25.754321200 -0.52450000000E-03 9.7628722000 -0.15640000000E-02 G 1 1.00 3.7243437000 -0.12154000000E-02 G 1 1.00 1.4272270000 -0.24560000000E-03 G 1 1.00 0.54843270000 0.93600000000E-04 G 1 1.00 0.21093570000 0.40000000000E-05 H 2 1.00 10.036201100 0.17381000000E-02 1.9020064000 -0.96580000000E-03 H 1 1.00 0.59776050000 -0.35120000000E-03 I 4 1.00 36.574510100 0.16214900000E-01 14.138353100 0.35914600000E-01 5.9560763000 0.30771400000E-01 2.5068749000 0.11921900000E-01 I 1 1.00 0.97411470000 0.22352000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pm 0 S 5 1.00 49690.317350 0.32489000000E-02 12422.579337 -0.52473000000E-02 3105.6448344 0.13816700000E-01 776.41120860 -0.38938500000E-01 388.20560430 0.14194040000 S 1 1.00 194.10280210 -0.36251510000 S 1 1.00 97.051401100 1.0596298000 S 1 1.00 48.525700500 -3.6038113000 S 1 1.00 24.262850300 13.087993500 S 1 1.00 12.131425100 -31.328662400 S 1 1.00 6.0657126000 24.193089800 S 1 1.00 3.0328563000 4.3947298000 S 1 1.00 1.5164281000 -0.10315200000E-01 S 1 1.00 0.75821410000 2.3654453000 S 1 1.00 0.37910700000 0.19171190000 S 1 1.00 0.18955350000 0.17417400000E-01 S 1 1.00 0.94776800000E-01 0.49008600000E-01 S 1 1.00 0.47388400000E-01 0.10163300000E-01 P 1 1.00 7.7818985000 -0.31470000000E-02 P 1 1.00 3.3855774000 0.15417600000E-01 P 1 1.00 1.4814014000 -0.56009400000E-01 P 1 1.00 0.65112080000 0.67827500000E-01 P 1 1.00 0.28710960000 -0.11336600000E-01 P 1 1.00 0.12684540000 0.10767400000E-01 P 1 1.00 0.56076600000E-01 0.29059000000E-02 D 1 1.00 29.407688500 -0.44770000000E-03 D 1 1.00 10.844564400 0.22084300000E-01 D 1 1.00 3.6719150000 0.46436000000E-01 D 1 1.00 1.3085115000 0.50446000000E-02 D 1 1.00 0.52941700000 0.10290000000E-02 D 1 1.00 0.19454340000 0.12000000000E-04 F 1 1.00 7.7763471000 -0.69016000000E-02 F 1 1.00 3.0806004000 0.89248000000E-02 F 1 1.00 1.2539709000 -0.12580600000E-01 F 1 1.00 0.44624820000 0.11140000000E-03 F 1 1.00 0.16978370000 0.29273000000E-02 F 1 1.00 0.55589900000E-01 -0.26320000000E-03 G 2 1.00 22.562611600 -0.14961000000E-01 8.7473207000 -0.29099800000E-01 G 1 1.00 3.4619786000 -0.19239300000E-01 G 1 1.00 1.3908859000 -0.44795000000E-02 G 1 1.00 0.56391910000 0.50630000000E-03 G 1 1.00 0.22933460000 0.22860000000E-03 H 2 1.00 10.145728100 -0.15599000000E-02 2.1037137000 0.89710000000E-03 H 1 1.00 0.60622360000 0.30860000000E-03 I 4 1.00 39.029672300 -0.18443300000E-01 15.331111500 -0.41087900000E-01 6.4623328000 -0.34245100000E-01 2.7775060000 -0.13299900000E-01 I 1 1.00 1.1113011000 -0.20097000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sm 0 S 5 1.00 51377.178990 0.29750000000E-02 12844.294748 0.21046000000E-01 6422.1473738 -0.77775000000E-02 3211.0736869 0.80579000000E-01 802.76842170 0.13916880000 S 1 1.00 200.69210540 -0.86953400000E-01 S 1 1.00 100.34605270 0.70643160000 S 1 1.00 50.173026400 -3.0084331000 S 1 1.00 25.086513200 11.940048400 S 1 1.00 12.543256600 -30.893698700 S 1 1.00 6.2716283000 25.081587500 S 1 1.00 3.1358141000 4.4059918000 S 1 1.00 1.5679071000 0.23590300000 S 1 1.00 0.78395350000 2.3899381000 S 1 1.00 0.39197680000 0.20464470000 S 1 1.00 0.19598840000 0.11701400000E-01 S 1 1.00 0.97994200000E-01 0.57061800000E-01 S 1 1.00 0.48997100000E-01 0.88667000000E-02 P 1 1.00 7.3947546000 -0.14073000000E-02 P 1 1.00 3.2801350000 0.73337000000E-02 P 1 1.00 1.4593856000 -0.46705800000E-01 P 1 1.00 0.65083420000 0.64238200000E-01 P 1 1.00 0.29073820000 -0.12020500000E-01 P 1 1.00 0.13000900000 0.90486000000E-02 P 1 1.00 0.58155500000E-01 0.27703000000E-02 D 1 1.00 39.196863100 0.27224000000E-02 D 1 1.00 12.095441000 -0.38283100000E-01 D 1 1.00 3.9210032000 -0.76779300000E-01 D 1 1.00 1.3230691000 -0.10448400000E-01 D 1 1.00 0.45988060000 -0.39010000000E-02 D 1 1.00 0.16278760000 0.38894000000E-02 F 1 1.00 9.9679719000 -0.59202000000E-02 F 1 1.00 3.2152505000 0.48691000000E-02 F 1 1.00 1.1074041000 -0.10944600000E-01 F 1 1.00 0.40082130000 0.25613000000E-02 F 1 1.00 0.14964430000 0.28662000000E-02 F 1 1.00 0.56461500000E-01 -0.30110000000E-03 G 2 1.00 24.291781400 0.16125600000E-01 9.3346984000 0.31187200000E-01 G 1 1.00 3.6092372000 0.21615900000E-01 G 1 1.00 1.4016863000 0.44701000000E-02 G 1 1.00 0.54581130000 -0.31699000000E-02 G 1 1.00 0.21272590000 -0.10135000000E-02 H 2 1.00 10.552278300 -0.10988000000E-02 2.3744461000 0.58800000000E-03 H 1 1.00 0.53934180000 0.82870000000E-03 I 4 1.00 46.022123700 -0.50925000000E-02 19.438771800 -0.13378400000E-01 8.2512694000 -0.13657500000E-01 3.5129155000 -0.59683000000E-02 I 1 1.00 1.4970874000 -0.10060000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Eu 0 S 5 1.00 53642.894321 0.40628000000E-02 13410.723580 0.12549900000E-01 3352.6808950 0.65388300000E-01 838.17022380 0.10327950000 419.08511190 0.40930000000E-01 S 1 1.00 209.54255590 -0.17503790000 S 1 1.00 104.77127800 0.82900840000 S 1 1.00 52.385639000 -3.0733501000 S 1 1.00 26.192819500 11.725541500 S 1 1.00 13.096409700 -31.179438700 S 1 1.00 6.5482049000 25.761011300 S 1 1.00 3.2741024000 4.8836929000 S 1 1.00 1.6370512000 0.35225590000 S 1 1.00 0.81852560000 2.4545483000 S 1 1.00 0.40926280000 0.23674020000 S 1 1.00 0.20463140000 0.21920000000E-03 S 1 1.00 0.10231570000 0.63823400000E-01 S 1 1.00 0.51157900000E-01 0.10295200000E-01 P 1 1.00 5.8587370000 -0.23551000000E-02 P 1 1.00 2.8181849000 -0.51895000000E-02 P 1 1.00 1.3663200000 -0.36204300000E-01 P 1 1.00 0.66651840000 0.62633000000E-01 P 1 1.00 0.32658330000 -0.81023000000E-02 P 1 1.00 0.16044760000 0.29837000000E-02 P 1 1.00 0.78896700000E-01 0.43325000000E-02 D 1 1.00 3.2594241000 0.11270000000E-03 D 1 1.00 1.6423995000 0.42758000000E-02 D 1 1.00 0.82785310000 -0.51518000000E-02 D 1 1.00 0.41738230000 -0.41610000000E-03 D 1 1.00 0.21047020000 0.18494000000E-02 D 1 1.00 0.10614330000 0.26589000000E-02 F 1 1.00 27.106018800 0.40980000000E-03 F 1 1.00 9.5326556000 -0.50644000000E-02 F 1 1.00 3.4162792000 0.70148000000E-02 F 1 1.00 1.2411943000 -0.11929700000E-01 F 1 1.00 0.45470940000 0.91730000000E-03 F 1 1.00 0.16704640000 0.35951000000E-02 G 2 1.00 11.707463800 -0.17524000000E-02 4.2301336000 0.82300000000E-03 G 1 1.00 1.5393518000 0.67100000000E-04 G 1 1.00 0.56304640000 -0.32356000000E-02 G 1 1.00 0.20658060000 -0.98790000000E-03 G 1 1.00 0.75872100000E-01 -0.67200000000E-04 H 2 1.00 10.729223300 0.75800000000E-03 2.3935546000 -0.45360000000E-03 H 1 1.00 0.53840110000 0.45660000000E-03 I 4 1.00 7.3029330000 -0.52200000000E-04 2.2762554000 -0.32000000000E-04 0.71865370000 0.16050000000E-03 0.22866420000 -0.37400000000E-04 I 1 1.00 0.72947300000E-01 0.92000000000E-05 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Gd 0 S 5 1.00 27725.751459 0.20162000000E-01 13862.875730 0.44469100000E-01 3465.7189324 0.22103810000 1732.8594662 0.53255300000E-01 866.42973310 0.36323300000 S 1 1.00 216.60743330 0.23710600000E-01 S 1 1.00 108.30371660 0.60088940000 S 1 1.00 54.151858300 -2.6940224000 S 1 1.00 27.075929200 10.879439700 S 1 1.00 13.537964600 -31.219042500 S 1 1.00 6.7689823000 27.570673500 S 1 1.00 3.3844911000 4.2197212000 S 1 1.00 1.6922456000 0.71498610000 S 1 1.00 0.84612280000 2.5238345000 S 1 1.00 0.42306140000 0.89584800000E-01 S 1 1.00 0.21153070000 0.47076200000E-01 S 1 1.00 0.10576530000 0.10149170000 S 1 1.00 0.52882700000E-01 0.78385000000E-02 P 1 1.00 8.1330767000 0.78710000000E-02 P 1 1.00 3.6901483000 0.11815700000E-01 P 1 1.00 1.6802255000 -0.67445700000E-01 P 1 1.00 0.76716510000 0.10451450000 P 1 1.00 0.35096800000 -0.47096000000E-01 P 1 1.00 0.16075380000 0.16930800000E-01 P 1 1.00 0.73659200000E-01 0.65883000000E-02 D 1 1.00 26.903793400 -0.53664000000E-02 D 1 1.00 10.124515400 0.24181100000E-01 D 1 1.00 3.8285515000 -0.17182100000E-01 D 1 1.00 1.4532313000 0.15286500000E-01 D 1 1.00 0.55310840000 0.52311000000E-02 D 1 1.00 0.21085910000 -0.66989000000E-02 F 1 1.00 9.7696879000 -0.91851000000E-02 F 1 1.00 3.6904888000 0.97669000000E-02 F 1 1.00 1.2911318000 -0.17143600000E-01 F 1 1.00 0.53758570000 0.20406000000E-02 F 1 1.00 0.24730120000 0.61519000000E-02 F 1 1.00 0.10504200000 0.60000000000E-06 G 2 1.00 28.227920000 -0.19951000000E-02 10.794855500 -0.59781000000E-02 G 1 1.00 4.1493635000 0.39160000000E-02 G 1 1.00 1.6008242000 -0.29569000000E-02 G 1 1.00 0.61896650000 -0.10279000000E-01 G 1 1.00 0.23950330000 -0.23529000000E-02 H 2 1.00 12.879910300 0.32670000000E-03 2.7756481000 -0.21140000000E-03 H 1 1.00 0.60036030000 0.12074000000E-02 I 4 1.00 4.2634932000 0.46000000000E-04 1.7628959000 -0.57800000000E-04 0.72991590000 0.32450000000E-03 0.30246170000 -0.17000000000E-04 I 1 1.00 0.12536760000 0.19000000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tb 0 S 5 1.00 8457.4702290 0.31723460000 4009.0077728 0.70316100000E-01 1900.3487887 0.65308480000 912.82794860 0.38302430000 444.01965900 0.49272880000 S 1 1.00 218.55419200 -0.29545950000 S 1 1.00 108.77614890 1.0792933000 S 1 1.00 54.700098300 -3.4585689000 S 1 1.00 27.769855700 11.837971700 S 1 1.00 14.221026800 -32.566599200 S 1 1.00 7.3399156000 27.049564200 S 1 1.00 3.8148365000 6.7077265000 S 1 1.00 1.9948001000 -0.20265760000 S 1 1.00 1.0484992000 2.9538955000 S 1 1.00 0.55345530000 0.54735900000 S 1 1.00 0.29311490000 -0.42845500000E-01 S 1 1.00 0.15560570000 0.97789600000E-01 S 1 1.00 0.82724400000E-01 0.63028700000E-01 P 1 1.00 7.4243239000 0.15849900000E-01 P 1 1.00 3.4132670000 -0.10374600000E-01 P 1 1.00 1.5702623000 -0.39200100000E-01 P 1 1.00 0.72276770000 0.89594600000E-01 P 1 1.00 0.33280190000 -0.48090600000E-01 P 1 1.00 0.15327420000 0.16786600000E-01 P 1 1.00 0.70596700000E-01 0.33086000000E-02 D 1 1.00 7.7008658000 -0.27918800000E-01 D 1 1.00 3.7993207000 -0.99402000000E-01 D 1 1.00 1.8748231000 0.18672700000E-01 D 1 1.00 0.92528910000 -0.10785000000E-02 D 1 1.00 0.45670130000 -0.17468000000E-02 D 1 1.00 0.22542380000 -0.21374000000E-02 F 1 1.00 8.9207133000 -0.90485000000E-02 F 1 1.00 3.5655353000 0.11675300000E-01 F 1 1.00 1.4270773000 -0.17616000000E-01 F 1 1.00 0.57173870000 0.25314000000E-02 F 1 1.00 0.22919450000 0.70231000000E-02 F 1 1.00 0.91896000000E-01 0.30220000000E-03 G 2 1.00 31.534789900 0.87844000000E-02 11.695968600 0.19646000000E-01 G 1 1.00 4.3553351000 0.10314300000E-01 G 1 1.00 1.6264978000 0.24990000000E-02 G 1 1.00 0.60846410000 0.71720000000E-03 G 1 1.00 0.22775440000 0.10140000000E-03 H 2 1.00 2.4829995000 -0.12690000000E-03 0.55920270000 0.10847000000E-02 H 1 1.00 0.12647880000 0.95000000000E-04 I 4 1.00 41.469291200 0.16271000000E-01 16.496583700 0.28341600000E-01 6.6215340000 0.18526300000E-01 2.6722582000 0.49188000000E-02 I 1 1.00 1.0804039000 0.59710000000E-03 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Dy 0 S 5 1.00 9235.5767762 0.23311200000 4339.7400172 0.81657400000E-01 2039.2168104 0.47757530000 971.93200590 0.34478240000 469.53009750 0.34849590000 S 1 1.00 229.72811380 -0.21837120000 S 1 1.00 113.74761210 0.95865040000 S 1 1.00 56.949354100 -3.1267157000 S 1 1.00 28.805928800 10.604116500 S 1 1.00 14.707459300 -31.387903000 S 1 1.00 7.5728781000 27.503178500 S 1 1.00 3.9286764000 6.8586207000 S 1 1.00 2.0515333000 0.72796100000E-01 S 1 1.00 1.0772947000 2.9974680000 S 1 1.00 0.56830780000 0.55526810000 S 1 1.00 0.30087720000 -0.62494800000E-01 S 1 1.00 0.15970190000 0.11076070000 S 1 1.00 0.84898800000E-01 0.60113600000E-01 P 1 1.00 5.8480296000 0.23901000000E-01 P 1 1.00 2.8084222000 -0.41047000000E-01 P 1 1.00 1.3557746000 0.10049000000E-02 P 1 1.00 0.65718570000 0.72159400000E-01 P 1 1.00 0.31949310000 -0.56638800000E-01 P 1 1.00 0.15559670000 0.27649800000E-01 P 1 1.00 0.75821900000E-01 0.53370000000E-02 D 1 1.00 49.393543200 -0.60607000000E-02 D 1 1.00 14.121822200 0.66043300000E-01 D 1 1.00 4.4312132000 0.10302660000 D 1 1.00 1.5045636000 0.24076000000E-02 D 1 1.00 0.54266850000 -0.12240000000E-02 D 1 1.00 0.20332770000 -0.37718000000E-02 F 1 1.00 15.305216300 -0.92972000000E-02 F 1 1.00 3.2263754000 0.10522600000E-01 F 1 1.00 1.4333002000 -0.22829400000E-01 F 1 1.00 0.56997720000 0.30657000000E-02 F 1 1.00 0.22903510000 0.10256000000E-01 F 1 1.00 0.92356100000E-01 0.22420000000E-03 G 2 1.00 26.888709400 0.35693500000E-01 10.299650600 0.53113900000E-01 G 1 1.00 3.9694162000 0.25427600000E-01 G 1 1.00 1.5365077000 0.33732000000E-02 G 1 1.00 0.59633360000 -0.67640000000E-03 G 1 1.00 0.23164690000 -0.32140000000E-03 H 2 1.00 1.4557067000 -0.23710000000E-03 0.61882100000 0.17200000000E-04 H 1 1.00 0.26387340000 -0.23400000000E-04 I 4 1.00 50.508511800 -0.13456900000E-01 21.116495200 -0.27980900000E-01 8.9224274000 -0.22479600000E-01 3.7942869000 -0.82445000000E-02 I 1 1.00 1.6169997000 -0.11315000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ho 0 S 5 1.00 4316.6228160 0.69457500000E-01 2046.3622698 -0.58786200000E-01 983.11198940 0.13659590000 478.30296760 -0.75820200000E-01 235.48745290 -0.45032500000E-01 S 1 1.00 117.23840670 0.69519470000 S 1 1.00 58.975357600 -2.7137043000 S 1 1.00 29.951578600 9.2819756000 S 1 1.00 15.344638900 -29.557793900 S 1 1.00 7.9233888000 26.220291400 S 1 1.00 4.1200553000 8.3677591000 S 1 1.00 2.1554859000 0.24591410000 S 1 1.00 1.1335544000 2.8666832000 S 1 1.00 0.59867800000 0.81092040000 S 1 1.00 0.31724270000 0.87906000000E-02 S 1 1.00 0.16851040000 0.18857900000E-01 S 1 1.00 0.89636500000E-01 0.56796400000E-01 S 1 1.00 0.47703600000E-01 0.30315000000E-02 P 1 1.00 7.5034471000 -0.46059000000E-02 P 1 1.00 3.4435161000 -0.36439000000E-02 P 1 1.00 1.5806398000 -0.31971400000E-01 P 1 1.00 0.72566030000 0.58747300000E-01 P 1 1.00 0.33318360000 -0.13202500000E-01 P 1 1.00 0.15299020000 0.10018000000E-01 P 1 1.00 0.70251200000E-01 0.39110000000E-02 D 1 1.00 18.265016300 0.19272000000E-02 D 1 1.00 6.6772619000 -0.69241000000E-02 D 1 1.00 2.4739351000 0.53348000000E-02 D 1 1.00 0.92630220000 -0.56961000000E-02 D 1 1.00 0.34947360000 0.39410000000E-03 D 1 1.00 0.13245440000 0.48010000000E-02 F 1 1.00 27.847119700 -0.15361000000E-02 F 1 1.00 10.015869900 -0.44122000000E-02 F 1 1.00 3.6391241000 0.66782000000E-02 F 1 1.00 1.3319112000 -0.10620000000E-01 F 1 1.00 0.48962880000 0.85190000000E-03 F 1 1.00 0.18025960000 0.29810000000E-02 G 2 1.00 20.053895600 0.21823000000E-02 6.1937555000 0.15328000000E-02 G 1 1.00 1.9304797000 0.20990000000E-03 G 1 1.00 0.60565350000 0.20000000000E-05 G 1 1.00 0.19076600000 -0.77000000000E-05 G 1 1.00 0.60166100000E-01 0.50000000000E-06 H 2 1.00 15.206797100 -0.13246000000E-02 2.6069892000 0.63620000000E-03 H 1 1.00 0.78280880000 -0.11680000000E-03 I 4 1.00 50.367133800 0.28092200000E-01 19.897028900 0.52847600000E-01 8.1859015000 0.36640300000E-01 3.4726594000 0.11837000000E-01 I 1 1.00 1.4161078000 0.24474000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Er 0 S 5 1.00 65120.595732 -0.68812000000E-02 16280.148933 0.22722700000E-01 4070.0372333 -0.22375800000E-01 2035.0186166 0.59792500000E-01 508.75465420 -0.28966700000E-01 S 1 1.00 254.37732710 -0.23542600000E-01 S 1 1.00 127.18866350 0.50034080000 S 1 1.00 63.594331800 -2.1772637000 S 1 1.00 31.797165900 7.3681437000 S 1 1.00 15.898582900 -27.145678200 S 1 1.00 7.9492915000 27.695049400 S 1 1.00 3.9746457000 6.8333072000 S 1 1.00 1.9873229000 1.2107249000 S 1 1.00 0.99366140000 2.8094910000 S 1 1.00 0.49683070000 0.36236880000 S 1 1.00 0.24841540000 -0.22516200000E-01 S 1 1.00 0.12420770000 0.69848300000E-01 S 1 1.00 0.62103800000E-01 0.17431600000E-01 P 1 1.00 5.7978481000 -0.37755000000E-02 P 1 1.00 2.8360814000 -0.10063300000E-01 P 1 1.00 1.3932361000 -0.20988300000E-01 P 1 1.00 0.68671800000 0.59278500000E-01 P 1 1.00 0.33928850000 -0.21800400000E-01 P 1 1.00 0.16787390000 0.11351800000E-01 P 1 1.00 0.83100800000E-01 0.73977000000E-02 D 1 1.00 57.315708400 0.97410000000E-02 D 1 1.00 15.881391000 -0.66581400000E-01 D 1 1.00 5.3243043000 -0.10341930000 D 1 1.00 1.6577261000 -0.12640400000E-01 D 1 1.00 0.51762120000 -0.61923000000E-02 D 1 1.00 0.15572650000 0.62887000000E-02 F 1 1.00 13.046075700 -0.55652000000E-02 F 1 1.00 4.0802233000 0.56247000000E-02 F 1 1.00 1.3095376000 -0.98859000000E-02 F 1 1.00 0.42830690000 0.24556000000E-02 F 1 1.00 0.14170630000 0.18702000000E-02 F 1 1.00 0.47065400000E-01 -0.19910000000E-03 G 2 1.00 28.074937300 -0.28623900000E-01 10.614040400 -0.39038700000E-01 G 1 1.00 4.0212302000 -0.17201000000E-01 G 1 1.00 1.5257830000 -0.31300000000E-02 G 1 1.00 0.57945600000 -0.28870000000E-03 G 1 1.00 0.22013020000 -0.62000000000E-05 H 2 1.00 12.842544600 0.95870000000E-03 3.0515338000 -0.57370000000E-03 H 1 1.00 0.73315610000 0.22830000000E-03 I 4 1.00 50.507743600 -0.21060800000E-01 20.441406700 -0.39397800000E-01 8.5155137000 -0.26550600000E-01 3.6025370000 -0.85598000000E-02 I 1 1.00 1.4063385000 -0.14110000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tm 0 S 5 1.00 4911.4937024 0.42243100000E-01 2305.9139557 -0.74089600000E-01 1098.1798015 0.11709190000 530.13424830 -0.12897620000 259.20729640 0.74921000000E-02 S 1 1.00 128.26568740 0.58556160000 S 1 1.00 64.182286200 -2.3688518000 S 1 1.00 32.448000200 7.3891475000 S 1 1.00 16.559347300 -27.336075400 S 1 1.00 8.5228354000 26.765408800 S 1 1.00 4.4198056000 9.1667484000 S 1 1.00 2.3071907000 0.66367680000 S 1 1.00 1.2111548000 3.0678144000 S 1 1.00 0.63873250000 0.82488640000 S 1 1.00 0.33806710000 0.37231500000E-01 S 1 1.00 0.17939390000 0.96460000000E-03 S 1 1.00 0.95342500000E-01 0.62297000000E-01 S 1 1.00 0.50697900000E-01 0.38459000000E-02 P 1 1.00 10.438215500 -0.36969000000E-02 P 1 1.00 4.3005411000 -0.49870000000E-02 P 1 1.00 1.7964835000 -0.26777400000E-01 P 1 1.00 0.75866610000 0.51495100000E-01 P 1 1.00 0.32291370000 -0.15843800000E-01 P 1 1.00 0.13809570000 0.18565300000E-01 P 1 1.00 0.59151000000E-01 0.20238000000E-02 D 1 1.00 20.843902700 0.29520000000E-02 D 1 1.00 7.1673230000 -0.37925000000E-02 D 1 1.00 2.5309933000 0.71367000000E-02 D 1 1.00 0.91291560000 -0.59122000000E-02 D 1 1.00 0.33440070000 0.10554000000E-02 D 1 1.00 0.12364370000 0.33700000000E-02 F 1 1.00 50.938070500 0.23530000000E-03 F 1 1.00 14.916764000 -0.50073000000E-02 F 1 1.00 4.4153459000 0.51648000000E-02 F 1 1.00 1.3170821000 -0.90140000000E-02 F 1 1.00 0.39471920000 0.19996000000E-02 F 1 1.00 0.11847910000 0.70250000000E-03 G 2 1.00 30.377446800 -0.41003500000E-01 11.615697000 -0.56055200000E-01 G 1 1.00 4.4460171000 -0.25218700000E-01 G 1 1.00 1.7029650000 -0.43377000000E-02 G 1 1.00 0.65256780000 -0.25704000000E-02 G 1 1.00 0.25009640000 0.21260000000E-03 H 2 1.00 1.6575679000 -0.48140000000E-03 0.66804590000 0.43750000000E-03 H 1 1.00 0.26990700000 -0.33370000000E-03 I 4 1.00 59.116060400 -0.30510700000E-01 24.568828400 -0.65954100000E-01 10.313355700 -0.51471900000E-01 4.3555042000 -0.17667200000E-01 I 1 1.00 1.8431246000 -0.33695000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Yb 0 S 5 1.00 4991.9400553 0.48226500000E-01 2356.2469336 -0.11211530000 1127.6960751 0.16947700000 546.85393610 -0.22566450000 268.49318280 0.13060160000 S 1 1.00 133.36421400 0.36726090000 S 1 1.00 66.963519300 -2.1296792000 S 1 1.00 33.959931700 6.6418788000 S 1 1.00 17.380014200 -26.214656100 S 1 1.00 8.9681471000 26.622942400 S 1 1.00 4.6615379000 9.8341640000 S 1 1.00 2.4385144000 0.92904280000 S 1 1.00 1.2825634000 3.1984374000 S 1 1.00 0.67759570000 0.92420300000 S 1 1.00 0.35923290000 0.31552200000E-01 S 1 1.00 0.19092640000 -0.23974000000E-02 S 1 1.00 0.10162670000 0.72424400000E-01 S 1 1.00 0.54121100000E-01 0.54346000000E-02 P 1 1.00 7.8788244000 -0.68665000000E-02 P 1 1.00 3.5921963000 -0.48690000000E-02 P 1 1.00 1.6442492000 -0.24708200000E-01 P 1 1.00 0.75493410000 0.54535100000E-01 P 1 1.00 0.34738070000 -0.16932300000E-01 P 1 1.00 0.16005770000 0.90075000000E-02 P 1 1.00 0.73780000000E-01 0.45614000000E-02 D 1 1.00 15.406968500 0.28581000000E-02 D 1 1.00 5.9343197000 -0.49625000000E-02 D 1 1.00 2.2910637000 0.98722000000E-02 D 1 1.00 0.88611990000 -0.90055000000E-02 D 1 1.00 0.34317240000 0.22809000000E-02 D 1 1.00 0.13300600000 0.75549000000E-02 F 1 1.00 21.885641300 -0.40962000000E-02 F 1 1.00 8.3719928000 0.34080000000E-03 F 1 1.00 3.2101703000 0.30153000000E-02 F 1 1.00 1.2330034000 -0.86904000000E-02 F 1 1.00 0.47407080000 0.22034000000E-02 F 1 1.00 0.18233490000 0.29472000000E-02 G 2 1.00 64.201460100 -0.25310000000E-03 18.425414100 -0.17340000000E-03 G 1 1.00 5.3702351000 0.20470000000E-03 G 1 1.00 1.5827847000 -0.39360000000E-03 G 1 1.00 0.46966490000 -0.18952000000E-02 G 1 1.00 0.13968120000 -0.30720000000E-03 H 2 1.00 9.8648260000 0.55220000000E-03 2.5610769000 -0.50640000000E-03 H 1 1.00 0.66709410000 0.31460000000E-03 I 4 1.00 32.4590705000 -0.55575000000E-03 8.4590705000 -0.34314000000E-03 2.6503623000 -0.38100000000E-04 0.83500800000 -0.27200000000E-05 I 1 1.00 0.26395150000 -0.12890000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Lu 0 S 5 1.00 5345.7114250 0.41352700000E-01 2513.6773108 -0.12879690000 1199.0752006 0.19090520000 579.82400060 -0.27397660000 284.00393820 0.20710910000 S 1 1.00 140.79343580 0.25276100000 S 1 1.00 70.584314000 -2.3939402000 S 1 1.00 35.754162700 6.6557718000 S 1 1.00 18.283116100 -26.144414100 S 1 1.00 9.4293134000 27.482870900 S 1 1.00 4.9001190000 10.102905400 S 1 1.00 2.5633664000 1.0092843000 S 1 1.00 1.3485423000 3.6141895000 S 1 1.00 0.71274330000 0.73919970000 S 1 1.00 0.37807260000 -0.16889000000E-02 S 1 1.00 0.20106880000 0.70653500000E-01 S 1 1.00 0.10710070000 0.84549600000E-01 S 1 1.00 0.57077600000E-01 0.50247000000E-02 P 1 1.00 7.7745792000 0.30184300000E-01 P 1 1.00 3.5270862000 -0.54389200000E-01 P 1 1.00 1.6154573000 0.20347700000E-01 P 1 1.00 0.74545690000 0.61996100000E-01 P 1 1.00 0.34584730000 -0.55546800000E-01 P 1 1.00 0.16097300000 0.39756800000E-01 P 1 1.00 0.75005300000E-01 0.58512000000E-02 D 1 1.00 12.535946200 0.19335000000E-01 D 1 1.00 5.5159418000 -0.21323500000E-01 D 1 1.00 2.4553356000 0.17292500000E-01 D 1 1.00 1.1029450000 0.39995000000E-02 D 1 1.00 0.49870270000 -0.12769000000E-02 D 1 1.00 0.22638390000 -0.56286000000E-02 F 1 1.00 14.378372000 -0.10030700000E-01 F 1 1.00 4.7844447000 0.11032000000E-01 F 1 1.00 1.6549282000 -0.19621000000E-01 F 1 1.00 0.58905690000 0.48435000000E-02 F 1 1.00 0.21338700000 0.48419000000E-02 F 1 1.00 0.77759400000E-01 -0.21460000000E-03 G 2 1.00 45.508720500 -0.26952000000E-02 15.334042400 -0.24025000000E-02 G 1 1.00 5.2821986000 0.15619000000E-02 G 1 1.00 1.8490952000 -0.23496000000E-02 G 1 1.00 0.65365760000 -0.66906000000E-02 G 1 1.00 0.23182810000 -0.94270000000E-03 H 2 1.00 18.321531200 0.14469000000E-02 3.7077804000 -0.65190000000E-03 H 1 1.00 0.75490660000 0.70410000000E-03 I 4 1.00 63.504086000 -0.15100000000E-04 14.658894900 -0.28200000000E-04 3.4455173000 -0.72000000000E-05 0.81882090000 0.14850000000E-03 I 1 1.00 0.19531200000 0.38300000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** libint-2.3.0-beta.3/lib/basis/def2-qzvpp-jk.g94000066400000000000000000006527251303576675600207060ustar00rootroot00000000000000def2-QZVPP JK-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 22.0683430000 0.0530339860 4.3905712000 0.3946522022 1.0540787000 0.9172987712 S 1 1.00 0.2717874000 1.0000000000 P 1 1.00 1.8529979000 1.0000000000 P 1 1.00 0.3881034000 1.0000000000 D 1 1.00 2.5579933000 1.0000000000 D 1 1.00 0.3292649000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** He 0 S 1 1.00 66.205029000 0.53033986000E-01 S 1 1.00 13.171713600 0.39465220220 S 1 1.00 3.1622361000 0.91729877120 S 1 1.00 0.81536220000 1.0000000000 P 1 1.00 9.6128819820 1.0000000000 P 1 1.00 3.2042939700 1.0000000000 P 1 1.00 1.1643102000 1.0000000000 D 1 1.00 7.6739799000 1.0000000000 D 1 1.00 0.98779470000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Li 0 S 4 1.00 188.56998650 0.59285056600E-01 57.062030900 0.18260726540 19.061045700 0.49617981420 6.9971625000 0.73513933910 S 1 1.00 2.8033030000 0.42013761170 S 1 1.00 1.2138450000 1.0000000000 S 1 1.00 0.56084720000 1.0000000000 S 1 1.00 0.27217160000 1.0000000000 S 1 1.00 0.13619220000 1.0000000000 S 1 1.00 0.68863800000E-01 1.0000000000 P 3 1.00 9.0816823000 0.31000416350 3.4212207000 0.56098701260 1.4152012000 0.65679012740 P 1 1.00 0.63373280000 0.39114812890 P 1 1.00 0.30157170000 -0.69432414300E-01 P 1 1.00 0.14911410000 1.0000000000 P 1 1.00 0.74703300000E-01 1.0000000000 D 2 1.00 1.3650595000 0.64326056650 0.67666500000 0.66866171520 D 1 1.00 0.33881780000 -0.21562669730 D 1 1.00 0.17022570000 0.25229505830 F 1 1.00 0.60590120000 1.0000000000 F 1 1.00 0.17311460000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Be 0 S 4 1.00 145.42535500 0.17030048260 43.759339000 0.40797801530 14.810954000 0.76631120560 5.6210223000 0.46617466770 S 1 1.00 2.3772683000 1.0000000000 S 1 1.00 1.1092020000 1.0000000000 S 1 1.00 0.56272400000 1.0000000000 S 1 1.00 0.30447050000 1.0000000000 S 1 1.00 0.17158580000 1.0000000000 S 1 1.00 0.98056500000E-01 1.0000000000 P 3 1.00 13.964325300 0.41683978250 4.5963247000 0.70594351900 1.7195766000 0.57261535410 P 1 1.00 0.71982320000 1.0000000000 P 1 1.00 0.32928900000 1.0000000000 P 1 1.00 0.15951950000 1.0000000000 P 1 1.00 0.78826500000E-01 1.0000000000 D 2 1.00 2.4566484000 0.13079692550 0.85308120000 0.99140918110 D 1 1.00 0.29624180000 1.0000000000 D 1 1.00 0.10287390000 1.0000000000 F 1 1.00 0.70900800000 1.0000000000 F 1 1.00 0.20257371400 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** B 0 S 5 1.00 305.05125940 0.16485872290 137.90047530 0.74718397200E-01 65.111853000 0.45079426670 32.045079900 0.46218536590 16.399255900 0.65143990500 S 1 1.00 8.7025338000 0.32346473130 S 1 1.00 4.7737916000 0.14630309960 S 1 1.00 2.6974657000 1.0000000000 S 1 1.00 1.5640429000 1.0000000000 S 1 1.00 0.92667010000 1.0000000000 S 1 1.00 0.55852530000 1.0000000000 S 1 1.00 0.34084340000 1.0000000000 S 1 1.00 0.20957330000 1.0000000000 S 1 1.00 0.12918500000 1.0000000000 P 3 1.00 94.469984000 0.56061232800E-01 36.819812900 0.15102085150 15.710121000 0.45838198630 P 1 1.00 6.7457081000 0.71426911270 P 1 1.00 3.1084655000 0.50374143160 P 1 1.00 1.4682066000 1.0000000000 P 1 1.00 0.71301790000 1.0000000000 P 1 1.00 0.35338400000 1.0000000000 P 1 1.00 0.17732940000 1.0000000000 P 1 1.00 0.90249900000E-01 1.0000000000 D 2 1.00 5.3664080000 0.41332265050 2.0479009000 0.91058464000 D 1 1.00 0.87436970000 1.0000000000 D 1 1.00 0.40794330000 1.0000000000 D 1 1.00 0.20154400000 1.0000000000 D 1 1.00 0.10156760000 1.0000000000 F 2 1.00 1.5043374000 0.30916402260 0.59487180000 0.62216429740 G 1 1.00 0.87665570000 0.71925600040 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** C 0 S 5 1.00 384.44382410 0.18257867580 167.56266310 0.11970433650 76.619620300 0.51617376790 36.679529300 0.53561565140 18.338091700 0.60189974570 S 1 1.00 9.5470634000 0.19165883840 S 1 1.00 5.1584143000 1.0000000000 S 1 1.00 2.8816701000 1.0000000000 S 1 1.00 1.6573522000 1.0000000000 S 1 1.00 0.97681020000 1.0000000000 S 1 1.00 0.58702000000 1.0000000000 S 1 1.00 0.35779270000 1.0000000000 S 1 1.00 0.21995500000 1.0000000000 S 1 1.00 0.13560770000 1.0000000000 P 3 1.00 62.067956100 0.25747330090 20.012750700 0.58566021840 10.205359400 0.51756621670 P 1 1.00 5.6367045000 0.56818555000 P 1 1.00 2.8744918000 1.0000000000 P 1 1.00 1.4513791000 1.0000000000 P 1 1.00 0.73283270000 1.0000000000 P 1 1.00 0.37002560000 1.0000000000 P 1 1.00 0.18683600000 1.0000000000 P 1 1.00 0.95282100000E-01 1.0000000000 D 2 1.00 11.282005700 0.13434185260 4.3789486000 0.41999086490 D 1 1.00 1.7517699000 0.89752991040 D 1 1.00 0.71648520000 1.0000000000 D 1 1.00 0.29704020000 1.0000000000 D 1 1.00 0.12370870000 1.0000000000 F 2 1.00 1.8786227000 0.62371094050 0.68603580000 0.78165507910 G 1 1.00 1.1430602000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** N 0 S 5 1.00 502.86084920 0.17948662110 209.96500460 0.16394914980 92.434008900 0.55297971800 42.817583500 0.58582103980 20.817615400 0.53192624460 S 1 1.00 10.591289400 0.94798946400E-01 S 1 1.00 5.6186543000 1.0000000000 S 1 1.00 3.0952689000 1.0000000000 S 1 1.00 1.7624885000 1.0000000000 S 1 1.00 1.0319737000 1.0000000000 S 1 1.00 0.61783520000 1.0000000000 S 1 1.00 0.37593430000 1.0000000000 S 1 1.00 0.23100830000 1.0000000000 S 1 1.00 0.14242240000 1.0000000000 P 3 1.00 44.607497200 0.51530130010 22.523067100 0.19383347500 11.372330300 0.81042183410 P 1 1.00 5.7421344000 0.20027382490 P 1 1.00 2.8993384000 1.0000000000 P 1 1.00 1.4639486000 1.0000000000 P 1 1.00 0.73918610000 1.0000000000 P 1 1.00 0.37323510000 1.0000000000 P 1 1.00 0.18845670000 1.0000000000 P 1 1.00 0.95157100000E-01 1.0000000000 D 3 1.00 46.844040600 0.39944270800E-01 14.882456100 0.27216475910 5.3437066000 0.96142123920 D 1 1.00 2.1154199000 1.0000000000 D 1 1.00 0.89232180000 1.0000000000 D 1 1.00 0.38480430000 1.0000000000 F 1 1.00 2.4229788000 0.69222939090 F 1 1.00 0.83354410000 0.72167753900 G 1 1.00 1.4586791000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** O 0 S 5 1.00 625.28298110 0.18479249890 253.93274180 0.19224605780 109.04929550 0.59372043000 49.423005600 0.60593463970 23.580521100 0.45741933600 S 1 1.00 11.807759100 1.0000000000 S 1 1.00 6.1827814000 1.0000000000 S 1 1.00 3.3709061000 1.0000000000 S 1 1.00 1.9042805000 1.0000000000 S 1 1.00 1.1085447000 1.0000000000 S 1 1.00 0.66098860000 1.0000000000 S 1 1.00 0.40108140000 1.0000000000 S 1 1.00 0.24597690000 1.0000000000 S 1 1.00 0.15139390000 1.0000000000 P 3 1.00 77.687483800 0.39010104350 22.415388400 0.83793482660 9.8906463000 0.38168888150 P 1 1.00 5.4848863000 1.0000000000 P 1 1.00 2.9732983000 1.0000000000 P 1 1.00 1.4735260000 1.0000000000 P 1 1.00 0.73603410000 1.0000000000 P 1 1.00 0.36974140000 1.0000000000 P 1 1.00 0.18637210000 1.0000000000 P 1 1.00 0.94990600000E-01 1.0000000000 D 3 1.00 37.707107400 0.77860015600E-01 14.775254300 0.31355206270 5.8470900000 0.94637356360 D 1 1.00 2.3304365000 1.0000000000 D 1 1.00 0.93282670000 1.0000000000 D 1 1.00 0.37392850000 1.0000000000 F 1 1.00 3.0293422000 0.76154791140 F 1 1.00 0.92484900000 0.64810861640 G 1 1.00 1.6934809000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** F 0 S 5 1.00 858.40986550 0.15724526030 329.08541150 0.22410411410 134.26832490 0.59862046130 58.197052700 0.64592399510 26.732570500 0.38663550020 S 1 1.00 12.973304700 1.0000000000 S 1 1.00 6.6262885000 1.0000000000 S 1 1.00 3.5457034000 1.0000000000 S 1 1.00 1.9769882000 1.0000000000 S 1 1.00 1.1415471000 1.0000000000 S 1 1.00 0.67791470000 1.0000000000 S 1 1.00 0.41094040000 1.0000000000 S 1 1.00 0.25224670000 1.0000000000 S 1 1.00 0.15548980000 1.0000000000 P 3 1.00 146.43308040 0.23153859350 49.907475200 0.45919101790 24.555015800 0.70668711020 P 1 1.00 10.579579200 0.48592881900 P 1 1.00 5.4280075000 1.0000000000 P 1 1.00 2.9079399000 1.0000000000 P 1 1.00 1.4550833000 1.0000000000 P 1 1.00 0.73152390000 1.0000000000 P 1 1.00 0.36880500000 1.0000000000 P 1 1.00 0.18611230000 1.0000000000 D 3 1.00 42.931821000 0.94532677800E-01 16.655135500 0.36468605240 6.4612572000 0.92631941360 D 1 1.00 2.5066049000 1.0000000000 D 1 1.00 0.97242190000 1.0000000000 D 1 1.00 0.37724510000 1.0000000000 F 1 1.00 3.4749889000 0.70247694460 F 1 1.00 1.2194812000 0.71170650010 G 1 1.00 2.0459091000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ne 0 S 5 1.00 1073.0123319 0.15724526030 411.35676437 0.22410411410 167.83540612 0.59862046130 72.746315875 0.64592399510 33.415713125 0.38663550020 S 1 1.00 16.216630875 1.0000000000 S 1 1.00 8.2828606250 1.0000000000 S 1 1.00 4.4321292500 1.0000000000 S 1 1.00 2.4712352500 1.0000000000 S 1 1.00 1.4269338750 1.0000000000 S 1 1.00 0.84739337500 1.0000000000 S 1 1.00 0.51367550000 1.0000000000 S 1 1.00 0.31530837500 1.0000000000 S 1 1.00 0.19436225000 1.0000000000 P 3 1.00 183.04135050 0.23153859350 62.384344000 0.45919101790 30.693769750 0.70668711020 P 1 1.00 13.224474000 0.48592881900 P 1 1.00 6.7850093750 1.0000000000 P 1 1.00 3.6349248750 1.0000000000 P 1 1.00 1.8188541250 1.0000000000 P 1 1.00 0.91440487500 1.0000000000 P 1 1.00 0.46100625000 1.0000000000 P 1 1.00 0.23264037500 1.0000000000 D 3 1.00 53.664776250 0.94532677800E-01 20.818919375 0.36468605240 8.0765715000 0.92631941360 D 1 1.00 3.1332561250 1.0000000000 D 1 1.00 1.2155273750 1.0000000000 D 1 1.00 0.47155637500 1.0000000000 F 1 1.00 4.3437361250 0.70247694460 F 1 1.00 1.5243515000 0.71170650010 G 1 1.00 2.5573863750 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Na 0 S 4 1.00 1671.8975852 0.11032403560 586.06975390 0.23139911840 218.34260520 0.59716976460 86.366033900 0.76004692450 S 1 1.00 36.219384800 1.0000000000 S 1 1.00 16.073013700 1.0000000000 S 1 1.00 7.5289891000 1.0000000000 S 1 1.00 3.7112547000 1.0000000000 S 1 1.00 1.9179111000 1.0000000000 S 1 1.00 1.0345305000 1.0000000000 S 1 1.00 0.57949570000 1.0000000000 S 1 1.00 0.33515430000 1.0000000000 S 1 1.00 0.19886430000 1.0000000000 S 1 1.00 0.12022300000 1.0000000000 S 1 1.00 0.73512900000E-01 1.0000000000 S 1 1.00 0.45123200000E-01 1.0000000000 P 4 1.00 349.75213850 0.92141663300E-01 136.72780630 0.26853372740 55.817015700 0.66812480140 23.726257200 0.68775635280 P 1 1.00 10.466263900 1.0000000000 P 1 1.00 4.7731711000 1.0000000000 P 1 1.00 2.2409850000 1.0000000000 P 1 1.00 1.0781356000 1.0000000000 P 1 1.00 0.52885540000 1.0000000000 P 1 1.00 0.26310130000 1.0000000000 P 1 1.00 0.13201540000 1.0000000000 P 1 1.00 0.66431100000E-01 1.0000000000 D 3 1.00 83.715935800 0.53289694100E-01 33.253314200 0.21338229650 13.842977800 0.60532532480 D 1 1.00 6.0067198000 0.76498984000 D 1 1.00 2.6999775000 1.0000000000 D 1 1.00 1.2484740000 1.0000000000 D 1 1.00 0.58938660000 1.0000000000 D 1 1.00 0.28178180000 1.0000000000 D 1 1.00 0.13529180000 1.0000000000 F 1 1.00 15.819398000 1.0000000000 F 1 1.00 5.2731318000 1.0000000000 F 1 1.00 1.7577169000 1.0000000000 F 1 1.00 0.58590333000 1.0000000000 G 1 1.00 3.6058159000 0.70713457060 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mg 0 S 4 1.00 2128.2495853 0.10643319350 807.93042050 0.16789291360 323.75323140 0.47543676830 136.77209260 0.69573362020 S 1 1.00 60.815703600 0.50039839520 S 1 1.00 28.404042900 1.0000000000 S 1 1.00 13.899707300 1.0000000000 S 1 1.00 7.1055414000 1.0000000000 S 1 1.00 3.7812917000 1.0000000000 S 1 1.00 2.0863957000 1.0000000000 S 1 1.00 1.1882511000 1.0000000000 S 1 1.00 0.69503590000 1.0000000000 S 1 1.00 0.41527650000 1.0000000000 S 1 1.00 0.25199010000 1.0000000000 S 1 1.00 0.15435110000 1.0000000000 S 1 1.00 0.94842800000E-01 1.0000000000 P 4 1.00 396.48152620 0.98933060200E-01 152.10945080 0.29527730960 61.142601000 0.71625501420 25.673860200 0.62450165300 P 1 1.00 11.222347800 1.0000000000 P 1 1.00 5.0860890000 1.0000000000 P 1 1.00 2.3792166000 1.0000000000 P 1 1.00 1.1430544000 1.0000000000 P 1 1.00 0.56095400000 1.0000000000 P 1 1.00 0.27957660000 1.0000000000 P 1 1.00 0.14065420000 1.0000000000 P 1 1.00 0.70986000000E-01 1.0000000000 D 3 1.00 101.57104280 0.86280837800E-01 42.395909800 0.31056467310 18.064561800 0.94662833300 D 1 1.00 7.8352029000 1.0000000000 D 1 1.00 3.4489951000 1.0000000000 D 1 1.00 1.5360109000 1.0000000000 D 1 1.00 0.68983670000 1.0000000000 D 1 1.00 0.31138900000 1.0000000000 D 1 1.00 0.14079840000 1.0000000000 F 1 1.00 13.370833500 1.0000000000 F 1 1.00 4.4569445400 1.0000000000 F 1 1.00 1.4856481000 1.0000000000 F 1 1.00 0.49521606000 1.0000000000 G 1 1.00 2.6887766000 0.82161405810 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Al 0 S 4 1.00 3311.4623116 0.89400873700E-01 818.81200300 0.27791074450 329.32328000 0.46314060040 148.01818310 0.70473389670 S 1 1.00 67.356956500 0.45124718400 S 1 1.00 30.711506400 1.0000000000 S 1 1.00 14.851531900 1.0000000000 S 1 1.00 7.5180147000 1.0000000000 S 1 1.00 3.9696099000 1.0000000000 S 1 1.00 2.1772745000 1.0000000000 S 1 1.00 1.2347125000 1.0000000000 S 1 1.00 0.72018170000 1.0000000000 S 1 1.00 0.42960500000 1.0000000000 S 1 1.00 0.26049410000 1.0000000000 S 1 1.00 0.16112590000 1.0000000000 S 1 1.00 0.10049820000 1.0000000000 P 2 1.00 440.45362800 0.12856231490 166.42160060 0.38949937390 P 1 1.00 66.033351800 0.91200985130 P 1 1.00 27.431395800 1.0000000000 P 1 1.00 11.888083200 1.0000000000 P 1 1.00 5.3525289000 1.0000000000 P 1 1.00 2.4920135000 1.0000000000 P 1 1.00 1.1934791000 1.0000000000 P 1 1.00 0.58461600000 1.0000000000 P 1 1.00 0.29111070000 1.0000000000 P 1 1.00 0.14641360000 1.0000000000 P 1 1.00 0.73885600000E-01 1.0000000000 D 2 1.00 100.72805830 0.91954745200E-01 38.055996000 0.39496875060 D 1 1.00 15.275436000 0.91408096520 D 1 1.00 6.4821533000 1.0000000000 D 1 1.00 2.8906045000 1.0000000000 D 1 1.00 1.3449804000 1.0000000000 D 1 1.00 0.64768250000 1.0000000000 D 1 1.00 0.31988040000 1.0000000000 D 1 1.00 0.16044870000 1.0000000000 D 1 1.00 0.80900100000E-01 1.0000000000 F 1 1.00 2.9655902000 0.91037479090 F 1 1.00 0.72215180000 0.41378465430 F 1 1.00 0.36857160000 1.0000000000 F 1 1.00 0.95697000000E-01 1.0000000000 G 1 1.00 0.57653060000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Si 0 S 4 1.00 2858.3388830 0.11468039050 1053.2201584 0.20561140910 410.83907790 0.55701966650 169.46032480 0.79643044120 S 1 1.00 73.795659900 1.0000000000 S 1 1.00 33.860090900 1.0000000000 S 1 1.00 16.328761300 1.0000000000 S 1 1.00 8.2510141000 1.0000000000 S 1 1.00 4.3529745000 1.0000000000 S 1 1.00 2.3876618000 1.0000000000 S 1 1.00 1.3551863000 1.0000000000 S 1 1.00 0.79169050000 1.0000000000 S 1 1.00 0.47327530000 1.0000000000 S 1 1.00 0.28771350000 1.0000000000 S 1 1.00 0.17670100000 1.0000000000 S 1 1.00 0.10889430000 1.0000000000 P 2 1.00 472.10027120 0.13853983480 178.62507500 0.40607980570 P 1 1.00 70.958635200 0.90327509960 P 1 1.00 29.506044000 1.0000000000 P 1 1.00 12.797091600 1.0000000000 P 1 1.00 5.7652107000 1.0000000000 P 1 1.00 2.6852880000 1.0000000000 P 1 1.00 1.2864019000 1.0000000000 P 1 1.00 0.63023470000 1.0000000000 P 1 1.00 0.31384940000 1.0000000000 P 1 1.00 0.15785290000 1.0000000000 P 1 1.00 0.79658200000E-01 1.0000000000 D 2 1.00 110.86571220 0.23711945870 41.883451300 0.97148050020 D 1 1.00 16.815337900 1.0000000000 D 1 1.00 7.1390557000 1.0000000000 D 1 1.00 3.1858809000 1.0000000000 D 1 1.00 1.4837982000 1.0000000000 D 1 1.00 0.71535550000 1.0000000000 D 1 1.00 0.35376180000 1.0000000000 D 1 1.00 0.17768980000 1.0000000000 D 1 1.00 0.89720500000E-01 1.0000000000 F 1 1.00 4.3695835000 0.90767291310 F 1 1.00 1.1183819000 0.41967830880 F 1 1.00 0.53867770000 1.0000000000 F 1 1.00 0.16592400000 1.0000000000 G 1 1.00 0.68448660000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** P 0 S 4 1.00 3184.8068027 0.12778276150 1332.8502381 0.12766335210 583.66215710 0.43878733100 267.05269600 0.61737949570 S 1 1.00 127.44821630 0.62744073090 S 1 1.00 63.311409700 1.0000000000 S 1 1.00 32.659417300 1.0000000000 S 1 1.00 17.447440200 1.0000000000 S 1 1.00 9.6232184000 1.0000000000 S 1 1.00 5.4612796000 1.0000000000 S 1 1.00 3.1771054000 1.0000000000 S 1 1.00 1.8870259000 1.0000000000 S 1 1.00 1.1393644000 1.0000000000 S 1 1.00 0.69617630000 1.0000000000 S 1 1.00 0.42845840000 1.0000000000 S 1 1.00 0.26433060000 1.0000000000 P 2 1.00 516.99040050 0.31907568270 193.43174330 0.94772923810 P 1 1.00 76.117926000 1.0000000000 P 1 1.00 31.407759600 1.0000000000 P 1 1.00 13.539519000 1.0000000000 P 1 1.00 6.0722814000 1.0000000000 P 1 1.00 2.8196165000 1.0000000000 P 1 1.00 1.3482686000 1.0000000000 P 1 1.00 0.65999920000 1.0000000000 P 1 1.00 0.32864820000 1.0000000000 P 1 1.00 0.16536110000 1.0000000000 P 1 1.00 0.83493100000E-01 1.0000000000 D 2 1.00 121.13078620 0.24263641220 45.336815900 0.97011729780 D 1 1.00 18.062322600 1.0000000000 D 1 1.00 7.6218265000 1.0000000000 D 1 1.00 3.3857032000 1.0000000000 D 1 1.00 1.5717380000 1.0000000000 D 1 1.00 0.75614540000 1.0000000000 D 1 1.00 0.37346170000 1.0000000000 D 1 1.00 0.18744900000 1.0000000000 D 1 1.00 0.94597000000E-01 1.0000000000 F 1 1.00 6.0884261000 0.88039792290 F 1 1.00 1.7078374000 0.47423569810 F 1 1.00 0.72972990000 1.0000000000 F 1 1.00 0.25826460000 1.0000000000 G 1 1.00 0.82094560000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** S 0 S 4 1.00 3681.2546546 0.12341736510 1517.4576115 0.13223165500 655.47777570 0.44181606220 296.27992100 0.63000228080 S 1 1.00 139.89368490 0.61251827460 S 1 1.00 68.857461400 1.0000000000 S 1 1.00 35.246371600 1.0000000000 S 1 1.00 18.710436800 1.0000000000 S 1 1.00 10.268200700 1.0000000000 S 1 1.00 5.8052483000 1.0000000000 S 1 1.00 3.3680961000 1.0000000000 S 1 1.00 1.9969333000 1.0000000000 S 1 1.00 1.2045075000 1.0000000000 S 1 1.00 0.73564560000 1.0000000000 S 1 1.00 0.45269780000 1.0000000000 S 1 1.00 0.27928470000 1.0000000000 P 2 1.00 559.06821640 0.31678690640 207.16076030 0.94849673480 P 1 1.00 80.853768600 1.0000000000 P 1 1.00 33.136945000 1.0000000000 P 1 1.00 14.208539100 1.0000000000 P 1 1.00 6.3466236000 1.0000000000 P 1 1.00 2.9386601000 1.0000000000 P 1 1.00 1.4026898000 1.0000000000 P 1 1.00 0.68600930000 1.0000000000 P 1 1.00 0.34150630000 1.0000000000 P 1 1.00 0.17185180000 1.0000000000 P 1 1.00 0.86792600000E-01 1.0000000000 D 2 1.00 141.18113580 0.23918518410 46.755847400 0.97097396860 D 1 1.00 19.311427100 1.0000000000 D 1 1.00 8.5935318000 1.0000000000 D 1 1.00 3.6964401000 1.0000000000 D 1 1.00 1.7159205000 1.0000000000 D 1 1.00 0.82562560000 1.0000000000 D 1 1.00 0.40789130000 1.0000000000 D 1 1.00 0.20480440000 1.0000000000 D 1 1.00 0.10339610000 1.0000000000 F 1 1.00 6.4406970000 1.0000000000 F 1 1.00 1.4844098000 1.0000000000 F 1 1.00 0.76197370000 1.0000000000 F 1 1.00 0.30601450000 1.0000000000 G 1 1.00 0.85880130000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cl 0 S 4 1.00 4314.4923040 0.11395213560 1746.8053292 0.13979051200 742.28921990 0.43542717540 330.60508710 0.64677864890 S 1 1.00 154.06627040 0.59962828300 S 1 1.00 74.966927200 1.0000000000 S 1 1.00 37.995926200 1.0000000000 S 1 1.00 20.002388300 1.0000000000 S 1 1.00 10.901937200 1.0000000000 S 1 1.00 6.1295625000 1.0000000000 S 1 1.00 3.5409446000 1.0000000000 S 1 1.00 2.0925534000 1.0000000000 S 1 1.00 1.2591195000 1.0000000000 S 1 1.00 0.76760920000 1.0000000000 S 1 1.00 0.47169260000 1.0000000000 S 1 1.00 0.29062480000 1.0000000000 P 2 1.00 608.03169010 0.15995124160 222.27188910 0.48790754470 P 1 1.00 85.750427500 0.85811527670 P 1 1.00 34.805163700 1.0000000000 P 1 1.00 14.807711900 1.0000000000 P 1 1.00 6.5744146000 1.0000000000 P 1 1.00 3.0306998000 1.0000000000 P 1 1.00 1.4422826000 1.0000000000 P 1 1.00 0.70407760000 1.0000000000 P 1 1.00 0.35016190000 1.0000000000 P 1 1.00 0.17613150000 1.0000000000 P 1 1.00 0.88932000000E-01 1.0000000000 D 2 1.00 195.87623440 0.20462580500 65.640547600 0.97884027290 D 1 1.00 27.113701200 1.0000000000 D 1 1.00 12.122090900 1.0000000000 D 1 1.00 5.5641243000 1.0000000000 D 1 1.00 2.5442859000 1.0000000000 D 1 1.00 1.1902538000 1.0000000000 D 1 1.00 0.56614650000 1.0000000000 D 1 1.00 0.27202310000 1.0000000000 D 1 1.00 0.13114600000 1.0000000000 F 1 1.00 8.5310850000 1.0000000000 F 1 1.00 2.4197055000 1.0000000000 F 1 1.00 0.89229250000 1.0000000000 F 1 1.00 0.35520240000 1.0000000000 G 1 1.00 1.0319843000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ar 0 S 4 1.00 5263.6806109 0.11395213560 2131.1025016 0.13979051200 905.59284828 0.43542717540 403.33820626 0.64677864890 S 1 1.00 187.96084989 0.59962828300 S 1 1.00 91.459651184 1.0000000000 S 1 1.00 46.355029964 1.0000000000 S 1 1.00 24.402913726 1.0000000000 S 1 1.00 13.300363384 1.0000000000 S 1 1.00 7.4780662500 1.0000000000 S 1 1.00 4.3199524120 1.0000000000 S 1 1.00 2.5529151480 1.0000000000 S 1 1.00 1.5361257900 1.0000000000 S 1 1.00 0.93648322400 1.0000000000 S 1 1.00 0.57546497200 1.0000000000 S 1 1.00 0.35456225600 1.0000000000 P 2 1.00 741.79866192 0.15995124160 271.17170470 0.48790754470 P 1 1.00 104.61552155 0.85811527670 P 1 1.00 42.462299714 1.0000000000 P 1 1.00 18.065408518 1.0000000000 P 1 1.00 8.0207858120 1.0000000000 P 1 1.00 3.6974537560 1.0000000000 P 1 1.00 1.7595847720 1.0000000000 P 1 1.00 0.85897467200 1.0000000000 P 1 1.00 0.42719751800 1.0000000000 P 1 1.00 0.21488043000 1.0000000000 P 1 1.00 0.10849704000 1.0000000000 D 2 1.00 238.96900597 0.20462580500 80.081468072 0.97884027290 D 1 1.00 33.078715464 1.0000000000 D 1 1.00 14.788950898 1.0000000000 D 1 1.00 6.7882316460 1.0000000000 D 1 1.00 3.1040287980 1.0000000000 D 1 1.00 1.4521096360 1.0000000000 D 1 1.00 0.69069873000 1.0000000000 D 1 1.00 0.33186818200 1.0000000000 D 1 1.00 0.15999812000 1.0000000000 F 1 1.00 10.407923700 1.0000000000 F 1 1.00 2.9520407100 1.0000000000 F 1 1.00 1.0885968500 1.0000000000 F 1 1.00 0.43334692800 1.0000000000 G 1 1.00 1.2590208460 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** K 0 S 4 1.00 8556.7117611 0.58244999200E-01 2844.1309483 0.16027104650 1000.6358930 0.48260690130 372.42375120 0.85907583520 S 1 1.00 146.50571650 1.0000000000 S 1 1.00 60.841537500 1.0000000000 S 1 1.00 26.630471400 1.0000000000 S 1 1.00 12.260505700 1.0000000000 S 1 1.00 5.9224570000 1.0000000000 S 1 1.00 2.9926280000 1.0000000000 S 1 1.00 1.5762429000 1.0000000000 S 1 1.00 0.86186480000 1.0000000000 S 1 1.00 0.48695920000 1.0000000000 S 1 1.00 0.28284750000 1.0000000000 S 1 1.00 0.16795210000 1.0000000000 S 1 1.00 0.10134170000 1.0000000000 S 1 1.00 0.61748500000E-01 1.0000000000 S 1 1.00 0.37747400000E-01 1.0000000000 P 4 1.00 1052.6413867 0.10187743430 434.19186590 0.24748061630 184.49004820 0.64811684610 80.607808000 0.71296485660 P 1 1.00 36.144274300 1.0000000000 P 1 1.00 16.596960700 1.0000000000 P 1 1.00 7.7864208000 1.0000000000 P 1 1.00 3.7229718000 1.0000000000 P 1 1.00 1.8094243000 1.0000000000 P 1 1.00 0.89142900000 1.0000000000 P 1 1.00 0.44388920000 1.0000000000 P 1 1.00 0.22274520000 1.0000000000 P 1 1.00 0.11229550000 1.0000000000 P 1 1.00 0.56701100000E-01 1.0000000000 D 3 1.00 245.92482630 0.10213111050 101.57598500 0.36732203880 43.458576900 0.92446944570 D 1 1.00 19.209577200 1.0000000000 D 1 1.00 8.7467662000 1.0000000000 D 1 1.00 4.0894440000 1.0000000000 D 1 1.00 1.9563381000 1.0000000000 D 1 1.00 0.95400030000 1.0000000000 D 1 1.00 0.47232430000 1.0000000000 D 1 1.00 0.23642810000 1.0000000000 D 1 1.00 0.11913610000 1.0000000000 D 1 1.00 0.60166400000E-01 1.0000000000 F 1 1.00 7.2556601000 1.0000000000 F 1 1.00 1.8118642000 1.0000000000 F 1 1.00 0.56214450000 1.0000000000 F 1 1.00 0.24760530000 1.0000000000 F 1 1.00 0.69923000000E-01 1.0000000000 G 1 1.00 5.3806511000 1.0000000000 G 1 1.00 1.7935531000 1.0000000000 G 1 1.00 0.59785110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ca 0 S 4 1.00 8607.0407970 0.93304673100E-01 2377.1114469 0.22163472340 1016.7996376 0.49030177960 426.24795940 0.83772098710 S 1 1.00 186.67611640 1.0000000000 S 1 1.00 85.428409300 1.0000000000 S 1 1.00 40.959701100 1.0000000000 S 1 1.00 20.206722100 1.0000000000 S 1 1.00 9.4283304000 1.0000000000 S 1 1.00 5.5105726000 1.0000000000 S 1 1.00 3.0283137000 1.0000000000 S 1 1.00 1.7139817000 1.0000000000 S 1 1.00 0.99528170000 1.0000000000 S 1 1.00 0.59049080000 1.0000000000 S 1 1.00 0.35634930000 1.0000000000 S 1 1.00 0.21772060000 1.0000000000 S 1 1.00 0.13536080000 1.0000000000 S 1 1.00 0.84369500000E-01 1.0000000000 P 4 1.00 1138.8086874 0.10492245550 474.01597370 0.25063279170 202.99877500 0.65172076050 89.287994000 0.70812042230 P 1 1.00 40.258820000 1.0000000000 P 1 1.00 18.569298900 1.0000000000 P 1 1.00 8.7423026000 1.0000000000 P 1 1.00 4.1909850000 1.0000000000 P 1 1.00 2.0406572000 1.0000000000 P 1 1.00 1.0065546000 1.0000000000 P 1 1.00 0.50155820000 1.0000000000 P 1 1.00 0.25176060000 1.0000000000 P 1 1.00 0.12693310000 1.0000000000 P 1 1.00 0.64092100000E-01 1.0000000000 D 3 1.00 272.63616470 0.10333704740 113.76137110 0.36782241050 49.089723300 0.92413642340 D 1 1.00 21.850638400 1.0000000000 D 1 1.00 10.004316700 1.0000000000 D 1 1.00 4.6969297000 1.0000000000 D 1 1.00 2.2536441000 1.0000000000 D 1 1.00 1.1011330000 1.0000000000 D 1 1.00 0.54579060000 1.0000000000 D 1 1.00 0.27335000000 1.0000000000 D 1 1.00 0.13776500000 1.0000000000 D 1 1.00 0.69577900000E-01 1.0000000000 F 1 1.00 20.718704800 0.78357965670 F 1 1.00 6.5897516000 0.62129133390 F 1 1.00 2.1054414000 1.0000000000 F 1 1.00 0.71674930000 1.0000000000 F 1 1.00 0.26329690000 1.0000000000 G 1 1.00 7.1749170000 1.0000000000 G 1 1.00 2.3916390000 1.0000000000 G 1 1.00 0.79721300000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Sc 0 S 4 1.00 7401.1069718 0.10136123270 3076.1548162 0.10934157160 1328.0304837 0.39031309750 594.96143470 0.59960760670 S 1 1.00 276.29431170 0.68256627890 S 1 1.00 132.83215310 1.0000000000 S 1 1.00 66.015927800 1.0000000000 S 1 1.00 33.860365000 1.0000000000 S 1 1.00 17.890798300 1.0000000000 S 1 1.00 9.7179410000 1.0000000000 S 1 1.00 5.4143983000 1.0000000000 S 1 1.00 3.0867257000 1.0000000000 S 1 1.00 1.7958801000 1.0000000000 S 1 1.00 1.0633404000 1.0000000000 S 1 1.00 0.63885040000 1.0000000000 S 1 1.00 0.38825360000 1.0000000000 S 1 1.00 0.23792000000 1.0000000000 S 1 1.00 0.14652800000 1.0000000000 S 1 1.00 0.90393500000E-01 1.0000000000 P 2 1.00 1209.5774080 0.10986279520 503.56648730 0.26049312760 P 1 1.00 215.68862450 0.66851272260 P 1 1.00 94.882537300 0.68786934540 P 1 1.00 42.786187200 1.0000000000 P 1 1.00 19.736853500 1.0000000000 P 1 1.00 9.2926461000 1.0000000000 P 1 1.00 4.4550541000 1.0000000000 P 1 1.00 2.1693187000 1.0000000000 P 1 1.00 1.0700432000 1.0000000000 P 1 1.00 0.53320140000 1.0000000000 P 1 1.00 0.26764580000 1.0000000000 P 1 1.00 0.13494240000 1.0000000000 P 1 1.00 0.68136200000E-01 1.0000000000 D 2 1.00 295.17422230 0.10490731470 123.07717930 0.37099485380 D 1 1.00 53.077655100 0.92269023720 D 1 1.00 23.614136700 1.0000000000 D 1 1.00 10.807555300 1.0000000000 D 1 1.00 5.0725646000 1.0000000000 D 1 1.00 2.4333752000 1.0000000000 D 1 1.00 1.1887896000 1.0000000000 D 1 1.00 0.58919350000 1.0000000000 D 1 1.00 0.29507740000 1.0000000000 D 1 1.00 0.14871400000 1.0000000000 D 1 1.00 0.75107700000E-01 1.0000000000 F 2 1.00 79.221293200 0.16870458270 28.200961300 0.60310351540 F 1 1.00 12.096463400 0.77961844100 F 1 1.00 5.6401105000 1.0000000000 F 1 1.00 2.6962967000 1.0000000000 F 1 1.00 1.2813308000 1.0000000000 F 1 1.00 0.58143880000 1.0000000000 F 1 1.00 0.32270480000 1.0000000000 F 1 1.00 0.16241240000 1.0000000000 F 1 1.00 0.82826600000E-01 1.0000000000 G 3 1.00 17.888815600 0.10867162460 7.8402560000 0.34976722770 3.4365053000 0.69871768760 G 1 1.00 1.5063762000 0.61452986700 G 1 1.00 0.66034520000 1.0000000000 G 1 1.00 0.28948190000 1.0000000000 G 1 1.00 0.12690420000 1.0000000000 H 1 1.00 4.1350994700 1.0000000000 H 1 1.00 1.5669712533 1.0000000000 H 1 1.00 0.59379440000 1.0000000000 I 1 1.00 2.5455023078 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ti 0 S 4 1.00 7483.6549554 0.11219563360 3143.3098572 0.11488472220 1369.9603810 0.40723251270 618.96156900 0.60995998370 S 1 1.00 289.58317520 0.66054836250 S 1 1.00 140.11465850 1.0000000000 S 1 1.00 70.010802100 1.0000000000 S 1 1.00 36.066959100 1.0000000000 S 1 1.00 19.121763200 1.0000000000 S 1 1.00 10.412369200 1.0000000000 S 1 1.00 5.8106202000 1.0000000000 S 1 1.00 3.3152447000 1.0000000000 S 1 1.00 1.9289551000 1.0000000000 S 1 1.00 1.1414713000 1.0000000000 S 1 1.00 0.68502100000 1.0000000000 S 1 1.00 0.41566550000 1.0000000000 S 1 1.00 0.25424150000 1.0000000000 S 1 1.00 0.15625700000 1.0000000000 S 1 1.00 0.96190400000E-01 1.0000000000 P 2 1.00 1275.6414308 0.15438929110 530.56489100 0.36376500900 P 1 1.00 227.06575330 0.91860707870 P 1 1.00 99.817663600 1.0000000000 P 1 1.00 44.985531800 1.0000000000 P 1 1.00 20.741665600 1.0000000000 P 1 1.00 9.7621623000 1.0000000000 P 1 1.00 4.6788658000 1.0000000000 P 1 1.00 2.2778600000 1.0000000000 P 1 1.00 1.1234417000 1.0000000000 P 1 1.00 0.55977000000 1.0000000000 P 1 1.00 0.28097320000 1.0000000000 P 1 1.00 0.14166070000 1.0000000000 P 1 1.00 0.71528400000E-01 1.0000000000 D 2 1.00 312.21120990 0.27530572600 130.06816520 0.96135672730 D 1 1.00 56.049660900 1.0000000000 D 1 1.00 24.919738300 1.0000000000 D 1 1.00 11.398525700 1.0000000000 D 1 1.00 5.3473043000 1.0000000000 D 1 1.00 2.5640981000 1.0000000000 D 1 1.00 1.2522073000 1.0000000000 D 1 1.00 0.62043580000 1.0000000000 D 1 1.00 0.31064090000 1.0000000000 D 1 1.00 0.15651940000 1.0000000000 D 1 1.00 0.79031000000E-01 1.0000000000 F 2 1.00 85.392186900 0.18000085170 30.350058900 0.63909241820 F 1 1.00 12.891640000 0.74777040220 F 1 1.00 5.8660783000 1.0000000000 F 1 1.00 2.8161869000 1.0000000000 F 1 1.00 1.3447781000 1.0000000000 F 1 1.00 0.62866980000 1.0000000000 F 1 1.00 0.34526080000 1.0000000000 F 1 1.00 0.17377850000 1.0000000000 F 1 1.00 0.89509300000E-01 1.0000000000 G 3 1.00 19.107490900 0.14474470890 7.4952812000 0.49602644430 3.0969354000 0.73922507140 G 1 1.00 1.3349679000 0.43191785050 G 1 1.00 0.59380300000 1.0000000000 G 1 1.00 0.26927990000 1.0000000000 G 1 1.00 0.12291320000 1.0000000000 H 1 1.00 5.0924358243 1.0000000000 H 1 1.00 1.8927645467 1.0000000000 H 1 1.00 0.70350570000 1.0000000000 I 1 1.00 3.1046387849 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** V 0 S 4 1.00 7246.8833410 0.16592394280 3074.4349276 0.15879327990 1352.5188411 0.55778705750 616.41050480 0.79757603900 S 1 1.00 290.71237050 1.0000000000 S 1 1.00 141.70051970 1.0000000000 S 1 1.00 71.280020400 1.0000000000 S 1 1.00 36.944547700 1.0000000000 S 1 1.00 19.694221000 1.0000000000 S 1 1.00 10.776415100 1.0000000000 S 1 1.00 6.0397647000 1.0000000000 S 1 1.00 3.4590999000 1.0000000000 S 1 1.00 2.0193816000 1.0000000000 S 1 1.00 1.1984875000 1.0000000000 S 1 1.00 0.72110040000 1.0000000000 S 1 1.00 0.43857160000 1.0000000000 S 1 1.00 0.26881970000 1.0000000000 S 1 1.00 0.16554650000 1.0000000000 S 1 1.00 0.10210810000 1.0000000000 P 2 1.00 1334.5791028 0.15790534020 553.82554000 0.37004282130 P 1 1.00 236.55796990 0.91549670340 P 1 1.00 103.81806420 1.0000000000 P 1 1.00 46.724004200 1.0000000000 P 1 1.00 21.519248300 1.0000000000 P 1 1.00 10.119321700 1.0000000000 P 1 1.00 4.8468888000 1.0000000000 P 1 1.00 2.3585762000 1.0000000000 P 1 1.00 1.1629044000 1.0000000000 P 1 1.00 0.57933470000 1.0000000000 P 1 1.00 0.29077160000 1.0000000000 P 1 1.00 0.14659800000 1.0000000000 P 1 1.00 0.74021400000E-01 1.0000000000 D 2 1.00 331.18409300 0.27703840200 137.31450980 0.96085884700 D 1 1.00 58.935739000 1.0000000000 D 1 1.00 26.117434700 1.0000000000 D 1 1.00 11.915653000 1.0000000000 D 1 1.00 5.5790656000 1.0000000000 D 1 1.00 2.6715478000 1.0000000000 D 1 1.00 1.3035104000 1.0000000000 D 1 1.00 0.64552410000 1.0000000000 D 1 1.00 0.32312780000 1.0000000000 D 1 1.00 0.16280160000 1.0000000000 D 1 1.00 0.82203100000E-01 1.0000000000 F 2 1.00 93.009121200 0.27383785940 33.189609100 0.96177587140 F 1 1.00 14.194728800 1.0000000000 F 1 1.00 6.5084919000 1.0000000000 F 1 1.00 3.1108199000 1.0000000000 F 1 1.00 1.4661582000 1.0000000000 F 1 1.00 0.65511980000 1.0000000000 F 1 1.00 0.35943830000 1.0000000000 F 1 1.00 0.18085550000 1.0000000000 F 1 1.00 0.93154500000E-01 1.0000000000 G 3 1.00 32.327836200 0.84655265800E-01 12.828130900 0.33184414350 5.7025233000 0.69018933220 G 1 1.00 2.6423158000 0.63745716420 G 1 1.00 1.2696260000 1.0000000000 G 1 1.00 0.63417220000 1.0000000000 G 1 1.00 0.32308320000 1.0000000000 H 1 1.00 5.8639406665 1.0000000000 H 1 1.00 2.0951478556 1.0000000000 H 1 1.00 0.74858270000 1.0000000000 I 1 1.00 3.5051137945 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cr 0 S 4 1.00 8420.8162493 0.15106942110 3506.0680298 0.15983552740 1516.0533452 0.54694735650 680.18718240 0.80776186060 S 1 1.00 316.28841540 1.0000000000 S 1 1.00 152.23862580 1.0000000000 S 1 1.00 75.739045800 1.0000000000 S 1 1.00 38.882347300 1.0000000000 S 1 1.00 20.559963800 1.0000000000 S 1 1.00 11.174887100 1.0000000000 S 1 1.00 6.2293535000 1.0000000000 S 1 1.00 3.5527626000 1.0000000000 S 1 1.00 2.0676498000 1.0000000000 S 1 1.00 1.2245172000 1.0000000000 S 1 1.00 0.73578690000 1.0000000000 S 1 1.00 0.44720090000 1.0000000000 S 1 1.00 0.27405240000 1.0000000000 S 1 1.00 0.16878240000 1.0000000000 S 1 1.00 0.10412230000 1.0000000000 P 2 1.00 1409.6501487 0.15936964490 580.39985860 0.37580898920 P 1 1.00 246.22873860 0.91289042050 P 1 1.00 107.43978120 1.0000000000 P 1 1.00 48.122386400 1.0000000000 P 1 1.00 22.077378200 1.0000000000 P 1 1.00 10.350294500 1.0000000000 P 1 1.00 4.9462592000 1.0000000000 P 1 1.00 2.4030720000 1.0000000000 P 1 1.00 1.1836106000 1.0000000000 P 1 1.00 0.58930130000 1.0000000000 P 1 1.00 0.29569550000 1.0000000000 P 1 1.00 0.14907060000 1.0000000000 P 1 1.00 0.75269900000E-01 1.0000000000 D 2 1.00 350.76509000 0.27710403850 144.05756800 0.96083992000 D 1 1.00 61.338769000 1.0000000000 D 1 1.00 27.005945300 1.0000000000 D 1 1.00 12.257912100 1.0000000000 D 1 1.00 5.7171227000 1.0000000000 D 1 1.00 2.7301298000 1.0000000000 D 1 1.00 1.3297033000 1.0000000000 D 1 1.00 0.65782010000 1.0000000000 D 1 1.00 0.32913100000 1.0000000000 D 1 1.00 0.16580690000 1.0000000000 D 1 1.00 0.83720500000E-01 1.0000000000 F 2 1.00 100.29027630 0.27572359710 35.476343100 0.96123696250 F 1 1.00 15.087961200 1.0000000000 F 1 1.00 6.7782475000 1.0000000000 F 1 1.00 3.2296397000 1.0000000000 F 1 1.00 1.5180096000 1.0000000000 F 1 1.00 0.66572650000 1.0000000000 F 1 1.00 0.36805350000 1.0000000000 F 1 1.00 0.18512240000 1.0000000000 F 1 1.00 0.95352300000E-01 1.0000000000 G 3 1.00 36.770795100 0.75554041900E-01 15.236872700 0.32125415810 6.6534023000 0.69824763400 G 1 1.00 3.0321668000 0.63524608950 G 1 1.00 1.4263419000 1.0000000000 G 1 1.00 0.68417190000 1.0000000000 G 1 1.00 0.33034490000 1.0000000000 H 1 1.00 6.6485094388 1.0000000000 H 1 1.00 2.2860039774 1.0000000000 H 1 1.00 0.78601290000 1.0000000000 I 1 1.00 3.8985278017 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mn 0 S 4 1.00 9788.4866108 0.13660023300 4008.7557696 0.16334008080 1707.3467639 0.52938590560 755.53022200 0.82122527810 S 1 1.00 346.99674370 1.0000000000 S 1 1.00 165.19176370 1.0000000000 S 1 1.00 81.395927300 1.0000000000 S 1 1.00 41.442134000 1.0000000000 S 1 1.00 21.761540900 1.0000000000 S 1 1.00 11.760767100 1.0000000000 S 1 1.00 6.5264617000 1.0000000000 S 1 1.00 3.7095620000 1.0000000000 S 1 1.00 2.1537198000 1.0000000000 S 1 1.00 1.2735462000 1.0000000000 S 1 1.00 0.76464930000 1.0000000000 S 1 1.00 0.46465560000 1.0000000000 S 1 1.00 0.28481860000 1.0000000000 S 1 1.00 0.17550210000 1.0000000000 S 1 1.00 0.10833220000 1.0000000000 P 2 1.00 1463.0145205 0.39413987870 602.83382780 0.91905046440 P 1 1.00 255.91596090 1.0000000000 P 1 1.00 111.72974550 1.0000000000 P 1 1.00 50.067349400 1.0000000000 P 1 1.00 22.978402400 1.0000000000 P 1 1.00 10.775912200 1.0000000000 P 1 1.00 5.1508015000 1.0000000000 P 1 1.00 2.5028391000 1.0000000000 P 1 1.00 1.2328755000 1.0000000000 P 1 1.00 0.61386510000 1.0000000000 P 1 1.00 0.30802890000 1.0000000000 P 1 1.00 0.15528930000 1.0000000000 P 1 1.00 0.78409900000E-01 1.0000000000 D 2 1.00 369.60918890 0.27884257680 151.25024570 0.96033682500 D 1 1.00 64.206540500 1.0000000000 D 1 1.00 28.198648800 1.0000000000 D 1 1.00 12.774280500 1.0000000000 D 1 1.00 5.9491702000 1.0000000000 D 1 1.00 2.8379600000 1.0000000000 D 1 1.00 1.3812747000 1.0000000000 D 1 1.00 0.68306550000 1.0000000000 D 1 1.00 0.34170200000 1.0000000000 D 1 1.00 0.17213230000 1.0000000000 D 1 1.00 0.86914400000E-01 1.0000000000 F 2 1.00 106.38625990 0.28225855800 37.807641300 0.95933836910 F 1 1.00 16.171535700 1.0000000000 F 1 1.00 7.2306715000 1.0000000000 F 1 1.00 3.4170401000 1.0000000000 F 1 1.00 1.6045253000 1.0000000000 F 1 1.00 0.70733480000 1.0000000000 F 1 1.00 0.38576340000 1.0000000000 F 1 1.00 0.19398950000 1.0000000000 F 1 1.00 0.99919500000E-01 1.0000000000 G 3 1.00 42.507457800 0.81593185200E-01 17.173096300 0.33277631560 7.7297774000 0.68855138800 G 1 1.00 3.6090220000 0.63913962640 G 1 1.00 1.7234279000 1.0000000000 G 1 1.00 0.87056730000 1.0000000000 G 1 1.00 0.43931090000 1.0000000000 H 1 1.00 8.0012528796 1.0000000000 H 1 1.00 2.6007191764 1.0000000000 H 1 1.00 0.84734477000 1.0000000000 I 1 1.00 4.5603442468 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Fe 0 S 4 1.00 10075.767577 0.14076595210 4123.8141279 0.16775467190 1755.2510410 0.53356871690 776.24444640 0.81691354570 S 1 1.00 356.28896950 1.0000000000 S 1 1.00 169.51058970 1.0000000000 S 1 1.00 83.472560000 1.0000000000 S 1 1.00 42.473388400 1.0000000000 S 1 1.00 22.289446200 1.0000000000 S 1 1.00 12.038743900 1.0000000000 S 1 1.00 6.6766745000 1.0000000000 S 1 1.00 3.7926508000 1.0000000000 S 1 1.00 2.2006353000 1.0000000000 S 1 1.00 1.3005078000 1.0000000000 S 1 1.00 0.78037000000 1.0000000000 S 1 1.00 0.47392540000 1.0000000000 S 1 1.00 0.29032740000 1.0000000000 S 1 1.00 0.17878990000 1.0000000000 S 1 1.00 0.11029600000 1.0000000000 P 2 1.00 1528.7316082 0.39391543740 626.35127810 0.91914668480 P 1 1.00 264.59724050 1.0000000000 P 1 1.00 115.03862010 1.0000000000 P 1 1.00 51.371419200 1.0000000000 P 1 1.00 23.510732100 1.0000000000 P 1 1.00 11.001328600 1.0000000000 P 1 1.00 5.2498923000 1.0000000000 P 1 1.00 2.5480226000 1.0000000000 P 1 1.00 1.2541853000 1.0000000000 P 1 1.00 0.62420750000 1.0000000000 P 1 1.00 0.31315830000 1.0000000000 P 1 1.00 0.15786760000 1.0000000000 P 1 1.00 0.79711800000E-01 1.0000000000 D 2 1.00 385.99226310 0.27990362280 156.99926800 0.96002810480 D 1 1.00 66.308046700 1.0000000000 D 1 1.00 29.000408700 1.0000000000 D 1 1.00 13.094271400 1.0000000000 D 1 1.00 6.0830315000 1.0000000000 D 1 1.00 2.8966803000 1.0000000000 D 1 1.00 1.4082242000 1.0000000000 D 1 1.00 0.69593210000 1.0000000000 D 1 1.00 0.34803490000 1.0000000000 D 1 1.00 0.17530930000 1.0000000000 D 1 1.00 0.88518600000E-01 1.0000000000 F 2 1.00 112.41100300 0.28889166410 40.062476500 0.95736179500 F 1 1.00 17.195275900 1.0000000000 F 1 1.00 7.6948910000 1.0000000000 F 1 1.00 3.6191544000 1.0000000000 F 1 1.00 1.6841143000 1.0000000000 F 1 1.00 0.74224540000 1.0000000000 F 1 1.00 0.39759780000 1.0000000000 F 1 1.00 0.19990660000 1.0000000000 F 1 1.00 0.10297590000 1.0000000000 G 3 1.00 46.935837700 0.87702944600E-01 19.023965700 0.34588764800 8.5803671000 0.70400378750 G 1 1.00 4.0100647000 0.61404282880 G 1 1.00 1.9343461000 1.0000000000 G 1 1.00 0.96704210000 1.0000000000 G 1 1.00 0.49258230000 1.0000000000 H 1 1.00 9.3539962852 1.0000000000 H 1 1.00 2.9154343657 1.0000000000 H 1 1.00 0.90867660000 1.0000000000 I 1 1.00 5.2221606857 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Co 0 S 4 1.00 10681.945622 0.13552329820 4311.8060438 0.17551538050 1811.9989277 0.53427667190 792.05259070 0.81570596710 S 1 1.00 359.73086030 1.0000000000 S 1 1.00 169.54159720 1.0000000000 S 1 1.00 82.795918500 1.0000000000 S 1 1.00 41.825610800 1.0000000000 S 1 1.00 21.814586300 1.0000000000 S 1 1.00 11.721831700 1.0000000000 S 1 1.00 6.4738351000 1.0000000000 S 1 1.00 3.6654054000 1.0000000000 S 1 1.00 2.1215801000 1.0000000000 S 1 1.00 1.2516094000 1.0000000000 S 1 1.00 0.75017970000 1.0000000000 S 1 1.00 0.45529730000 1.0000000000 S 1 1.00 0.27883520000 1.0000000000 S 1 1.00 0.17170030000 1.0000000000 S 1 1.00 0.10592240000 1.0000000000 P 2 1.00 1557.7963751 0.39243862140 630.15607020 0.91977819520 P 1 1.00 263.27137260 1.0000000000 P 1 1.00 113.38767640 1.0000000000 P 1 1.00 50.238102000 1.0000000000 P 1 1.00 22.846201700 1.0000000000 P 1 1.00 10.637216400 1.0000000000 P 1 1.00 5.0571995000 1.0000000000 P 1 1.00 2.4480253000 1.0000000000 P 1 1.00 1.2028999000 1.0000000000 P 1 1.00 0.59809880000 1.0000000000 P 1 1.00 0.29992870000 1.0000000000 P 1 1.00 0.15118180000 1.0000000000 P 1 1.00 0.76335900000E-01 1.0000000000 D 2 1.00 392.17544220 0.28142678680 158.05977040 0.95958270290 D 1 1.00 66.244486300 1.0000000000 D 1 1.00 28.791345800 1.0000000000 D 1 1.00 12.935822500 1.0000000000 D 1 1.00 5.9871856000 1.0000000000 D 1 1.00 2.8436179000 1.0000000000 D 1 1.00 1.3801307000 1.0000000000 D 1 1.00 0.68143440000 1.0000000000 D 1 1.00 0.34066860000 1.0000000000 D 1 1.00 0.17159930000 1.0000000000 D 1 1.00 0.86655500000E-01 1.0000000000 F 2 1.00 117.41445380 0.29955181600 41.781685800 0.95408003310 F 1 1.00 17.978471400 1.0000000000 F 1 1.00 7.9363928000 1.0000000000 F 1 1.00 3.6932116000 1.0000000000 F 1 1.00 1.6914194000 1.0000000000 F 1 1.00 0.72996190000 1.0000000000 F 1 1.00 0.38917750000 1.0000000000 F 1 1.00 0.19299360000 1.0000000000 F 1 1.00 0.98037900000E-01 1.0000000000 G 3 1.00 44.977435600 0.12680357770 18.760541600 0.47555476860 8.0865939000 0.87049900330 G 1 1.00 3.5786396000 1.0000000000 G 1 1.00 1.6144489000 1.0000000000 G 1 1.00 0.73692160000 1.0000000000 G 1 1.00 0.33769800000 1.0000000000 H 1 1.00 9.3259890859 1.0000000000 H 1 1.00 2.8245402122 1.0000000000 H 1 1.00 0.85546180000 1.0000000000 I 1 1.00 5.1324098815 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ni 0 S 4 1.00 12568.452328 0.12515013080 5031.5531517 0.17092277490 2098.4934844 0.51805781970 910.98513100 0.82869713720 S 1 1.00 411.19404270 1.0000000000 S 1 1.00 192.73602100 1.0000000000 S 1 1.00 93.673677200 1.0000000000 S 1 1.00 47.127397300 1.0000000000 S 1 1.00 24.495927800 1.0000000000 S 1 1.00 13.126245700 1.0000000000 S 1 1.00 7.2339005000 1.0000000000 S 1 1.00 4.0892890000 1.0000000000 S 1 1.00 2.3644300000 1.0000000000 S 1 1.00 1.3940447000 1.0000000000 S 1 1.00 0.83537850000 1.0000000000 S 1 1.00 0.50705910000 1.0000000000 S 1 1.00 0.31063870000 1.0000000000 S 1 1.00 0.19137440000 1.0000000000 S 1 1.00 0.11812050000 1.0000000000 P 2 1.00 1651.5234335 0.39749632470 673.15399300 0.91760376630 P 1 1.00 283.09073860 1.0000000000 P 1 1.00 122.60824210 1.0000000000 P 1 1.00 54.577349600 1.0000000000 P 1 1.00 24.913518100 1.0000000000 P 1 1.00 11.634173100 1.0000000000 P 1 1.00 5.5434784000 1.0000000000 P 1 1.00 2.6876339000 1.0000000000 P 1 1.00 1.3219852000 1.0000000000 P 1 1.00 0.65769130000 1.0000000000 P 1 1.00 0.32989830000 1.0000000000 P 1 1.00 0.16629910000 1.0000000000 P 1 1.00 0.83969000000E-01 1.0000000000 D 2 1.00 417.59552060 0.28338189590 168.75330100 0.95900714340 D 1 1.00 70.883582100 1.0000000000 D 1 1.00 30.863071400 1.0000000000 D 1 1.00 13.886051200 1.0000000000 D 1 1.00 6.4336096000 1.0000000000 D 1 1.00 3.0577866000 1.0000000000 D 1 1.00 1.4846949000 1.0000000000 D 1 1.00 0.73320040000 1.0000000000 D 1 1.00 0.36655520000 1.0000000000 D 1 1.00 0.18462330000 1.0000000000 D 1 1.00 0.93221500000E-01 1.0000000000 F 2 1.00 132.27406500 0.29045405150 47.418487200 0.95688894020 F 1 1.00 20.435010900 1.0000000000 F 1 1.00 9.1185153000 1.0000000000 F 1 1.00 4.2551704000 1.0000000000 F 1 1.00 1.9454244000 1.0000000000 F 1 1.00 0.85902690000 1.0000000000 F 1 1.00 0.44647560000 1.0000000000 F 1 1.00 0.22041730000 1.0000000000 F 1 1.00 0.11143380000 1.0000000000 G 3 1.00 55.100511900 0.10697581900 21.336895200 0.41915892300 9.5934350000 0.69684773090 G 1 1.00 4.4292164000 0.57207098450 G 1 1.00 2.0409024000 1.0000000000 G 1 1.00 0.98787700000 1.0000000000 G 1 1.00 0.47654720000 1.0000000000 H 1 1.00 11.449128764 1.0000000000 H 1 1.00 3.4665509924 1.0000000000 H 1 1.00 1.0495974000 1.0000000000 I 1 1.00 6.2999197358 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cu 0 S 4 1.00 13154.773788 0.12483602180 5234.9469050 0.17466952170 2171.2439054 0.52085031890 937.75342990 0.82620909650 S 1 1.00 421.29720250 1.0000000000 S 1 1.00 196.63377300 1.0000000000 S 1 1.00 95.203923000 1.0000000000 S 1 1.00 47.735237700 1.0000000000 S 1 1.00 24.738302000 1.0000000000 S 1 1.00 13.222158000 1.0000000000 S 1 1.00 7.2708750000 1.0000000000 S 1 1.00 4.1026961000 1.0000000000 S 1 1.00 2.3686256000 1.0000000000 S 1 1.00 1.3948246000 1.0000000000 S 1 1.00 0.83503510000 1.0000000000 S 1 1.00 0.50645760000 1.0000000000 S 1 1.00 0.31007380000 1.0000000000 S 1 1.00 0.19092190000 1.0000000000 S 1 1.00 0.11778020000 1.0000000000 P 2 1.00 1699.9508358 0.39833009820 688.60457270 0.91724213430 P 1 1.00 288.03329660 1.0000000000 P 1 1.00 124.17826200 1.0000000000 P 1 1.00 55.065566300 1.0000000000 P 1 1.00 25.058705500 1.0000000000 P 1 1.00 11.673631800 1.0000000000 P 1 1.00 5.5521750000 1.0000000000 P 1 1.00 2.6883929000 1.0000000000 P 1 1.00 1.3212553000 1.0000000000 P 1 1.00 0.65701600000 1.0000000000 P 1 1.00 0.32948950000 1.0000000000 P 1 1.00 0.16608410000 1.0000000000 P 1 1.00 0.83860500000E-01 1.0000000000 D 2 1.00 472.33551230 0.28338189590 155.38595120 0.95900714340 D 1 1.00 64.925930900 1.0000000000 D 1 1.00 29.881915100 1.0000000000 D 1 1.00 14.804201500 1.0000000000 D 1 1.00 6.4439904000 1.0000000000 D 1 1.00 3.0570706000 1.0000000000 D 1 1.00 1.4825524000 1.0000000000 D 1 1.00 0.73163360000 1.0000000000 D 1 1.00 0.36565620000 1.0000000000 D 1 1.00 0.18415490000 1.0000000000 D 1 1.00 0.92984300000E-01 1.0000000000 F 2 1.00 139.11186630 0.29681149600 49.807887700 0.95493608990 F 1 1.00 21.434763900 1.0000000000 F 1 1.00 9.4252553000 1.0000000000 F 1 1.00 4.3346328000 1.0000000000 F 1 1.00 1.9439700000 1.0000000000 F 1 1.00 0.87198350000 1.0000000000 F 1 1.00 0.45251650000 1.0000000000 F 1 1.00 0.22225260000 1.0000000000 F 1 1.00 0.11179000000 1.0000000000 G 3 1.00 58.046159500 0.10697581900 24.533711400 0.41915892300 10.736122100 0.69684773090 G 1 1.00 4.8310946000 1.0000000000 G 1 1.00 2.2187485000 1.0000000000 G 1 1.00 1.0317571000 1.0000000000 G 1 1.00 0.48179710000 1.0000000000 H 1 1.00 7.4301842578 1.0000000000 H 1 1.00 2.6524453098 1.0000000000 H 1 1.00 0.94687640000 1.0000000000 I 1 1.00 4.4393870506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Zn 0 S 4 1.00 13633.685831 0.12135297150 5322.9270430 0.18178498540 2169.1328768 0.52752149860 921.82771570 0.82094381290 S 1 1.00 408.11919630 1.0000000000 S 1 1.00 187.99777220 1.0000000000 S 1 1.00 89.971293900 1.0000000000 S 1 1.00 44.657502500 1.0000000000 S 1 1.00 22.944008100 1.0000000000 S 1 1.00 12.174800500 1.0000000000 S 1 1.00 6.6556733000 1.0000000000 S 1 1.00 3.7382364000 1.0000000000 S 1 1.00 2.1507187000 1.0000000000 S 1 1.00 1.2633873000 1.0000000000 S 1 1.00 0.75513570000 1.0000000000 S 1 1.00 0.45757910000 1.0000000000 S 1 1.00 0.28003350000 1.0000000000 S 1 1.00 0.17240730000 1.0000000000 S 1 1.00 0.10635860000 1.0000000000 P 2 1.00 1755.8281517 0.39008540930 694.02439470 0.92077867780 P 1 1.00 284.19283410 1.0000000000 P 1 1.00 120.32411410 1.0000000000 P 1 1.00 52.558510200 1.0000000000 P 1 1.00 23.628000400 1.0000000000 P 1 1.00 10.902879900 1.0000000000 P 1 1.00 5.1489663000 1.0000000000 P 1 1.00 2.4808533000 1.0000000000 P 1 1.00 1.2154418000 1.0000000000 P 1 1.00 0.60338240000 1.0000000000 P 1 1.00 0.30240390000 1.0000000000 P 1 1.00 0.15243440000 1.0000000000 P 1 1.00 0.76986600000E-01 1.0000000000 D 2 1.00 459.81164380 0.28338189590 190.05553160 0.95900714340 D 1 1.00 80.720176200 1.0000000000 D 1 1.00 35.149680700 1.0000000000 D 1 1.00 15.655005800 1.0000000000 D 1 1.00 7.1130249000 1.0000000000 D 1 1.00 3.2879756000 1.0000000000 D 1 1.00 1.5417514000 1.0000000000 D 1 1.00 0.73112810000 1.0000000000 D 1 1.00 0.34954410000 1.0000000000 D 1 1.00 0.16793520000 1.0000000000 D 1 1.00 0.80815500000E-01 1.0000000000 F 2 1.00 284.50251070 0.72709762400E-01 106.70709050 0.39582957710 F 1 1.00 45.159984800 0.91544100650 F 1 1.00 20.527265400 1.0000000000 F 1 1.00 9.3305750000 1.0000000000 F 1 1.00 4.2411704000 1.0000000000 F 1 1.00 1.8535901000 1.0000000000 F 1 1.00 0.82538840000 1.0000000000 F 1 1.00 0.37517650000 1.0000000000 F 1 1.00 0.65496800000E-01 1.0000000000 G 3 1.00 63.677919600 0.10697581900 26.741171300 0.41915892300 11.706523100 0.69684773090 G 1 1.00 5.2997701000 1.0000000000 G 1 1.00 2.4592898000 1.0000000000 G 1 1.00 1.1585798000 1.0000000000 G 1 1.00 0.54859560000 1.0000000000 H 1 1.00 7.6530892578 1.0000000000 H 1 1.00 2.7320183098 1.0000000000 H 1 1.00 0.97528269000 1.0000000000 I 1 1.00 4.5725686506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ga 0 S 4 1.00 15084.392895 0.14339727980 6293.1784189 0.15249165500 2720.6741623 0.53779354740 1217.8278876 0.81667717960 S 1 1.00 563.86853570 1.0000000000 S 1 1.00 269.75503360 1.0000000000 S 1 1.00 133.17188140 1.0000000000 S 1 1.00 67.746990400 1.0000000000 S 1 1.00 35.458050300 1.0000000000 S 1 1.00 19.060242700 1.0000000000 S 1 1.00 10.502685100 1.0000000000 S 1 1.00 5.9201047000 1.0000000000 S 1 1.00 3.4060080000 1.0000000000 S 1 1.00 1.9953272000 1.0000000000 S 1 1.00 1.1872425000 1.0000000000 S 1 1.00 0.71560340000 1.0000000000 S 1 1.00 0.43573000000 1.0000000000 S 1 1.00 0.26726470000 1.0000000000 S 1 1.00 0.16465870000 1.0000000000 S 1 1.00 0.10159420000 1.0000000000 P 2 1.00 1858.1588882 0.38307038560 720.06939540 0.92371915630 P 1 1.00 289.80216120 1.0000000000 P 1 1.00 120.89235050 1.0000000000 P 1 1.00 52.153186900 1.0000000000 P 1 1.00 23.208178600 1.0000000000 P 1 1.00 10.623103000 1.0000000000 P 1 1.00 4.9861507000 1.0000000000 P 1 1.00 2.3917971000 1.0000000000 P 1 1.00 1.1683332000 1.0000000000 P 1 1.00 0.57895010000 1.0000000000 P 1 1.00 0.28988280000 1.0000000000 P 1 1.00 0.14605970000 1.0000000000 P 1 1.00 0.73748200000E-01 1.0000000000 D 2 1.00 626.05947320 0.28630709810 266.05991910 0.95813790530 D 1 1.00 116.26815880 1.0000000000 D 1 1.00 52.144046500 1.0000000000 D 1 1.00 23.948561400 1.0000000000 D 1 1.00 11.237719000 1.0000000000 D 1 1.00 5.3743123000 1.0000000000 D 1 1.00 2.6125789000 1.0000000000 D 1 1.00 1.2874019000 1.0000000000 D 1 1.00 0.64121310000 1.0000000000 D 1 1.00 0.32183850000 1.0000000000 D 1 1.00 0.16229110000 1.0000000000 D 1 1.00 0.81964700000E-01 1.0000000000 F 2 1.00 293.62891890 0.18177877790 108.27822690 0.98333945100 F 1 1.00 45.687331000 1.0000000000 F 1 1.00 20.766968200 1.0000000000 F 1 1.00 9.4395308000 1.0000000000 F 1 1.00 4.2906957000 1.0000000000 F 1 1.00 1.8661215000 1.0000000000 F 1 1.00 0.84761480000 1.0000000000 F 1 1.00 0.38527950000 1.0000000000 F 1 1.00 0.60287900000E-01 1.0000000000 G 2 1.00 74.881344200 0.22412126140 31.932708500 0.97456126550 G 1 1.00 14.201305200 1.0000000000 G 1 1.00 6.5335420000 1.0000000000 G 1 1.00 3.0817932000 1.0000000000 G 1 1.00 1.4760161000 1.0000000000 G 1 1.00 0.71057890000 1.0000000000 H 1 1.00 9.3870333000 1.0000000000 H 1 1.00 3.1290111000 1.0000000000 H 1 1.00 1.0430037000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ge 0 S 4 1.00 16034.583407 0.14440644530 6706.0420415 0.15204538110 2905.3506754 0.53794351530 1302.8414702 0.81648377510 S 1 1.00 604.12132590 1.0000000000 S 1 1.00 289.34341170 1.0000000000 S 1 1.00 142.95932520 1.0000000000 S 1 1.00 72.762277100 1.0000000000 S 1 1.00 38.090031800 1.0000000000 S 1 1.00 20.472639600 1.0000000000 S 1 1.00 11.276379500 1.0000000000 S 1 1.00 6.3519255000 1.0000000000 S 1 1.00 3.6510716000 1.0000000000 S 1 1.00 2.1364376000 1.0000000000 S 1 1.00 1.2694976000 1.0000000000 S 1 1.00 0.76402850000 1.0000000000 S 1 1.00 0.46445360000 1.0000000000 S 1 1.00 0.28438900000 1.0000000000 S 1 1.00 0.17489480000 1.0000000000 S 1 1.00 0.10771450000 1.0000000000 P 2 1.00 2729.8036551 0.16277058470 1180.1471294 0.35951671430 P 1 1.00 522.19427510 0.91883266640 P 1 1.00 236.12998610 1.0000000000 P 1 1.00 108.93706240 1.0000000000 P 1 1.00 51.184683800 1.0000000000 P 1 1.00 24.447404000 1.0000000000 P 1 1.00 11.846756700 1.0000000000 P 1 1.00 5.8122820000 1.0000000000 P 1 1.00 2.8810197000 1.0000000000 P 1 1.00 1.4395957000 1.0000000000 P 1 1.00 0.72351650000 1.0000000000 P 1 1.00 0.36489810000 1.0000000000 P 1 1.00 0.18424720000 1.0000000000 D 2 1.00 658.86055710 0.28702693310 279.21347680 0.95792251240 D 1 1.00 121.72490050 1.0000000000 D 1 1.00 54.482822200 1.0000000000 D 1 1.00 24.982431300 1.0000000000 D 1 1.00 11.708074200 1.0000000000 D 1 1.00 5.5939567000 1.0000000000 D 1 1.00 2.7175312000 1.0000000000 D 1 1.00 1.3385340000 1.0000000000 D 1 1.00 0.66651270000 1.0000000000 D 1 1.00 0.33449810000 1.0000000000 D 1 1.00 0.16866900000 1.0000000000 D 1 1.00 0.85185300000E-01 1.0000000000 F 2 1.00 337.88149020 0.65364934000E-01 142.90659740 0.33095492310 F 1 1.00 62.892148200 0.94137997870 F 1 1.00 28.587339500 1.0000000000 F 1 1.00 13.124187300 1.0000000000 F 1 1.00 5.9655395000 1.0000000000 F 1 1.00 2.6345387000 1.0000000000 F 1 1.00 1.1331344000 1.0000000000 F 1 1.00 0.56024970000 1.0000000000 F 1 1.00 0.25465900000 1.0000000000 G 2 1.00 77.889874000 0.22982148260 33.233503700 0.97323280160 G 1 1.00 14.664659400 1.0000000000 G 1 1.00 6.6477295000 1.0000000000 G 1 1.00 3.0735002000 1.0000000000 G 1 1.00 1.4381707000 1.0000000000 G 1 1.00 0.67567950000 1.0000000000 H 1 1.00 9.3945258000 1.0000000000 H 1 1.00 3.1315082000 1.0000000000 H 1 1.00 1.0438362000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** As 0 S 4 1.00 16166.206311 0.14631580410 7549.9401970 0.53595290100E-01 3621.1930419 0.41183298420 1782.2195879 0.47289940380 S 1 1.00 899.21410950 0.76320310360 S 1 1.00 464.63275250 1.0000000000 S 1 1.00 245.59219890 1.0000000000 S 1 1.00 132.63283580 1.0000000000 S 1 1.00 73.089252400 1.0000000000 S 1 1.00 41.040933300 1.0000000000 S 1 1.00 23.447656500 1.0000000000 S 1 1.00 13.608832800 1.0000000000 S 1 1.00 8.0106486000 1.0000000000 S 1 1.00 4.7741266000 1.0000000000 S 1 1.00 2.8755746000 1.0000000000 S 1 1.00 1.7472671000 1.0000000000 S 1 1.00 1.0689953000 1.0000000000 S 1 1.00 0.65725630000 1.0000000000 S 1 1.00 0.40530720000 1.0000000000 S 1 1.00 0.25018710000 1.0000000000 P 2 1.00 2866.0997513 0.16254516450 1234.1755180 0.36166434820 P 1 1.00 544.24440800 0.91802939420 P 1 1.00 245.39382890 1.0000000000 P 1 1.00 112.94198450 1.0000000000 P 1 1.00 52.964946500 1.0000000000 P 1 1.00 25.260048200 1.0000000000 P 1 1.00 12.226959500 1.0000000000 P 1 1.00 5.9941338000 1.0000000000 P 1 1.00 2.9696591000 1.0000000000 P 1 1.00 1.4834623000 1.0000000000 P 1 1.00 0.74546760000 1.0000000000 P 1 1.00 0.37595680000 1.0000000000 P 1 1.00 0.18983100000 1.0000000000 D 2 1.00 689.49304890 0.28877268180 291.75648820 0.95739769070 D 1 1.00 127.03089860 1.0000000000 D 1 1.00 56.797475600 1.0000000000 D 1 1.00 26.021470300 1.0000000000 D 1 1.00 12.186859100 1.0000000000 D 1 1.00 5.8198022000 1.0000000000 D 1 1.00 2.8262531000 1.0000000000 D 1 1.00 1.3917709000 1.0000000000 D 1 1.00 0.69293430000 1.0000000000 D 1 1.00 0.34773960000 1.0000000000 D 1 1.00 0.17534450000 1.0000000000 D 1 1.00 0.88557200000E-01 1.0000000000 F 2 1.00 255.53724480 0.27356107270 113.01203850 0.96185463530 F 1 1.00 51.438740200 1.0000000000 F 1 1.00 24.020590200 1.0000000000 F 1 1.00 11.468873200 1.0000000000 F 1 1.00 5.5784122000 1.0000000000 F 1 1.00 2.7533956000 1.0000000000 F 1 1.00 1.3735143000 1.0000000000 F 1 1.00 0.68958100000 1.0000000000 F 1 1.00 0.34695300000 1.0000000000 G 2 1.00 99.653849300 0.19204238500 37.442909700 0.98138663250 G 1 1.00 16.233159100 1.0000000000 G 1 1.00 7.3807274000 1.0000000000 G 1 1.00 3.4534966000 1.0000000000 G 1 1.00 1.5864066000 1.0000000000 G 1 1.00 0.64556570000 1.0000000000 H 1 1.00 9.6994863000 1.0000000000 H 1 1.00 3.2331621100 1.0000000000 H 1 1.00 1.0777207000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Se 0 S 4 1.00 16815.984018 0.15026093310 7876.3343642 0.51528326100E-01 3787.8461342 0.41831261320 1868.7712507 0.47254509560 S 1 1.00 944.94788730 0.75926423190 S 1 1.00 489.21729790 1.0000000000 S 1 1.00 259.03220620 1.0000000000 S 1 1.00 140.10082300 1.0000000000 S 1 1.00 77.303788900 1.0000000000 S 1 1.00 43.454427700 1.0000000000 S 1 1.00 24.848672100 1.0000000000 S 1 1.00 14.432287600 1.0000000000 S 1 1.00 8.5000817000 1.0000000000 S 1 1.00 5.0679077000 1.0000000000 S 1 1.00 3.0534111000 1.0000000000 S 1 1.00 1.8556719000 1.0000000000 S 1 1.00 1.1354388000 1.0000000000 S 1 1.00 0.69814120000 1.0000000000 S 1 1.00 0.43052460000 1.0000000000 S 1 1.00 0.26575320000 1.0000000000 P 2 1.00 2975.3156289 0.16500430840 1282.6080248 0.36411930490 P 1 1.00 566.13493430 0.91661917390 P 1 1.00 255.46720990 1.0000000000 P 1 1.00 117.65560650 1.0000000000 P 1 1.00 55.204659200 1.0000000000 P 1 1.00 26.339069600 1.0000000000 P 1 1.00 12.753172700 1.0000000000 P 1 1.00 6.2534560000 1.0000000000 P 1 1.00 3.0985677000 1.0000000000 P 1 1.00 1.5479800000 1.0000000000 P 1 1.00 0.77791660000 1.0000000000 P 1 1.00 0.39232500000 1.0000000000 P 1 1.00 0.19809580000 1.0000000000 D 2 1.00 866.57283680 0.21373884750 311.48704580 0.97689083580 D 1 1.00 132.03531990 1.0000000000 D 1 1.00 60.209780500 1.0000000000 D 1 1.00 27.691545600 1.0000000000 D 1 1.00 12.405927900 1.0000000000 D 1 1.00 6.1052246000 1.0000000000 D 1 1.00 2.9644177000 1.0000000000 D 1 1.00 1.4596026000 1.0000000000 D 1 1.00 0.72660830000 1.0000000000 D 1 1.00 0.36459100000 1.0000000000 D 1 1.00 0.18381830000 1.0000000000 D 1 1.00 0.92825200000E-01 1.0000000000 F 2 1.00 271.85445940 0.27739752740 121.69636500 0.96075522990 F 1 1.00 55.785745300 1.0000000000 F 1 1.00 26.115694200 1.0000000000 F 1 1.00 12.449745600 1.0000000000 F 1 1.00 6.0252518000 1.0000000000 F 1 1.00 2.9509252000 1.0000000000 F 1 1.00 1.4577091000 1.0000000000 F 1 1.00 0.72383030000 1.0000000000 F 1 1.00 0.36004470000 1.0000000000 G 2 1.00 100.57878020 0.20006795080 38.140177200 0.97978202430 G 1 1.00 16.554291500 1.0000000000 G 1 1.00 7.4302135000 1.0000000000 G 1 1.00 3.3447284000 1.0000000000 G 1 1.00 1.3351146000 1.0000000000 G 1 1.00 0.61448600000 1.0000000000 H 1 1.00 9.6679431000 1.0000000000 H 1 1.00 3.2226477000 1.0000000000 H 1 1.00 1.0742159000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Br 0 S 4 1.00 18095.306651 0.14506290520 8408.8418054 0.57914268600E-01 4014.7685139 0.41229943020 1967.7342548 0.48231698540 S 1 1.00 989.10621810 0.75695587490 S 1 1.00 509.37696250 1.0000000000 S 1 1.00 268.45069660 1.0000000000 S 1 1.00 144.60619430 1.0000000000 S 1 1.00 79.512228000 1.0000000000 S 1 1.00 44.564895700 1.0000000000 S 1 1.00 25.422121000 1.0000000000 S 1 1.00 14.736715700 1.0000000000 S 1 1.00 8.6663048000 1.0000000000 S 1 1.00 5.1612221000 1.0000000000 S 1 1.00 3.1071865000 1.0000000000 S 1 1.00 1.8873939000 1.0000000000 S 1 1.00 1.1545163000 1.0000000000 S 1 1.00 0.70978000000 1.0000000000 S 1 1.00 0.43768780000 1.0000000000 S 1 1.00 0.27017490000 1.0000000000 P 2 1.00 3076.1003663 0.16516913640 1316.0389161 0.36872103550 P 1 1.00 577.11225560 0.91474802780 P 1 1.00 258.98790940 1.0000000000 P 1 1.00 118.73403350 1.0000000000 P 1 1.00 55.506313200 1.0000000000 P 1 1.00 26.407304600 1.0000000000 P 1 1.00 12.758945400 1.0000000000 P 1 1.00 6.2468981000 1.0000000000 P 1 1.00 3.0923127000 1.0000000000 P 1 1.00 1.5440040000 1.0000000000 P 1 1.00 0.77572730000 1.0000000000 P 1 1.00 0.39119680000 1.0000000000 P 1 1.00 0.19752610000 1.0000000000 D 2 1.00 826.57090330 0.26185277420 298.35450060 0.96510783060 D 1 1.00 133.24663470 1.0000000000 D 1 1.00 63.670862400 1.0000000000 D 1 1.00 29.183414800 1.0000000000 D 1 1.00 13.061101800 1.0000000000 D 1 1.00 6.4290003000 1.0000000000 D 1 1.00 3.1059673000 1.0000000000 D 1 1.00 1.5194996000 1.0000000000 D 1 1.00 0.75074290000 1.0000000000 D 1 1.00 0.37356830000 1.0000000000 D 1 1.00 0.18668630000 1.0000000000 D 1 1.00 0.93428100000E-01 1.0000000000 F 2 1.00 313.25257010 0.22693818380 120.08071100 0.97390916450 F 1 1.00 55.096696300 1.0000000000 F 1 1.00 27.041381900 1.0000000000 F 1 1.00 13.017646500 1.0000000000 F 1 1.00 6.2809991000 1.0000000000 F 1 1.00 2.8802464000 1.0000000000 F 1 1.00 1.3853710000 1.0000000000 F 1 1.00 0.73729230000 1.0000000000 F 1 1.00 0.36492270000 1.0000000000 G 2 1.00 112.13741210 0.19755964640 42.959550200 0.98029086810 G 1 1.00 18.858800200 1.0000000000 G 1 1.00 8.5794370000 1.0000000000 G 1 1.00 3.9274925000 1.0000000000 G 1 1.00 1.6240220000 1.0000000000 G 1 1.00 0.76155100000 1.0000000000 H 1 1.00 9.4347027000 1.0000000000 H 1 1.00 3.1449009000 1.0000000000 H 1 1.00 1.0483003000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Kr 0 S 4 1.00 20628.649582 0.14506290520 9586.0796582 0.57914268600E-01 4576.8361058 0.41229943020 2243.2170505 0.48231698540 S 1 1.00 1127.5810886 0.75695587490 S 1 1.00 580.68973725 1.0000000000 S 1 1.00 306.03379412 1.0000000000 S 1 1.00 164.85106150 1.0000000000 S 1 1.00 90.643939920 1.0000000000 S 1 1.00 50.803981098 1.0000000000 S 1 1.00 28.981217940 1.0000000000 S 1 1.00 16.799855898 1.0000000000 S 1 1.00 9.8795874720 1.0000000000 S 1 1.00 5.8837931940 1.0000000000 S 1 1.00 3.5421926100 1.0000000000 S 1 1.00 2.1516290460 1.0000000000 S 1 1.00 1.3161485820 1.0000000000 S 1 1.00 0.80914920000 1.0000000000 S 1 1.00 0.49896409200 1.0000000000 S 1 1.00 0.30799938600 1.0000000000 P 2 1.00 3506.7544176 0.16516913640 1500.2843644 0.36872103550 P 1 1.00 657.90797138 0.91474802780 P 1 1.00 295.24621672 1.0000000000 P 1 1.00 135.35679819 1.0000000000 P 1 1.00 63.277197048 1.0000000000 P 1 1.00 30.104327244 1.0000000000 P 1 1.00 14.545197756 1.0000000000 P 1 1.00 7.1214638340 1.0000000000 P 1 1.00 3.5252364780 1.0000000000 P 1 1.00 1.7601645600 1.0000000000 P 1 1.00 0.88432912200 1.0000000000 P 1 1.00 0.44596435200 1.0000000000 P 1 1.00 0.22517975400 1.0000000000 D 2 1.00 942.29082976 0.26185277420 340.12413068 0.96510783060 D 1 1.00 151.90116356 1.0000000000 D 1 1.00 72.584783136 1.0000000000 D 1 1.00 33.269092872 1.0000000000 D 1 1.00 14.889656052 1.0000000000 D 1 1.00 7.3290603420 1.0000000000 D 1 1.00 3.5408027220 1.0000000000 D 1 1.00 1.7322295440 1.0000000000 D 1 1.00 0.85584690600 1.0000000000 D 1 1.00 0.42586786200 1.0000000000 D 1 1.00 0.21282238200 1.0000000000 D 1 1.00 0.10650803400 1.0000000000 F 2 1.00 357.10792991 0.22693818380 136.89201054 0.97390916450 F 1 1.00 62.810233782 1.0000000000 F 1 1.00 30.827175366 1.0000000000 F 1 1.00 14.840117010 1.0000000000 F 1 1.00 7.1603389740 1.0000000000 F 1 1.00 3.2834808960 1.0000000000 F 1 1.00 1.5793229400 1.0000000000 F 1 1.00 0.84051322200 1.0000000000 F 1 1.00 0.41601187800 1.0000000000 G 2 1.00 127.83664979 0.19755964640 48.973887228 0.98029086810 G 1 1.00 21.499032228 1.0000000000 G 1 1.00 9.7805581800 1.0000000000 G 1 1.00 4.4773414500 1.0000000000 G 1 1.00 1.8513850800 1.0000000000 G 1 1.00 0.86816814000 1.0000000000 H 1 1.00 10.755561078 1.0000000000 H 1 1.00 3.5851870260 1.0000000000 H 1 1.00 1.1950623420 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rb 0 S 2 1.00 9.5346795000 0.12225820470 4.8140494000 -0.99249832810 S 1 1.00 2.5266538000 1.0000000000 S 1 1.00 1.3740211000 1.0000000000 S 1 1.00 0.77135760000 1.0000000000 S 1 1.00 0.44520580000 1.0000000000 S 1 1.00 0.26301080000 1.0000000000 S 1 1.00 0.15827560000 1.0000000000 S 1 1.00 0.96534000000E-01 1.0000000000 S 1 1.00 0.59358200000E-01 1.0000000000 S 1 1.00 0.36598600000E-01 1.0000000000 P 2 1.00 13.302411500 0.68175631000E-02 5.9531249000 -0.18169532550 P 1 1.00 2.7813521000 0.98333124100 P 1 1.00 1.3509777000 1.0000000000 P 1 1.00 0.67897790000 1.0000000000 P 1 1.00 0.35121430000 1.0000000000 P 1 1.00 0.18589740000 1.0000000000 P 1 1.00 0.10005750000 1.0000000000 P 1 1.00 0.54406400000E-01 1.0000000000 P 1 1.00 0.29684900000E-01 1.0000000000 D 2 1.00 6.5097165000 0.12139937060 3.1193471000 -0.99260374410 D 1 1.00 1.5396996000 1.0000000000 D 1 1.00 0.77916630000 1.0000000000 D 1 1.00 0.40219040000 1.0000000000 D 1 1.00 0.21061420000 1.0000000000 D 1 1.00 0.11126020000 1.0000000000 D 1 1.00 0.58947500000E-01 1.0000000000 F 1 1.00 0.79079850000 0.91315159890 F 1 1.00 0.31905040000 0.40762011410 F 1 1.00 0.70411300000E-01 1.0000000000 G 1 1.00 0.90732009000 1.0000000000 G 1 1.00 0.32440031000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sr 0 S 2 1.00 5.3293264000 0.82127224840 3.2886020000 -0.57053649660 S 1 1.00 2.0293587000 1.0000000000 S 1 1.00 1.2523157000 1.0000000000 S 1 1.00 0.77281460000 1.0000000000 S 1 1.00 0.47691650000 1.0000000000 S 1 1.00 0.29431600000 1.0000000000 S 1 1.00 0.18163050000 1.0000000000 S 1 1.00 0.11208990000 1.0000000000 S 1 1.00 0.69174400000E-01 1.0000000000 S 1 1.00 0.42689900000E-01 1.0000000000 P 2 1.00 13.723756100 0.18118277670 7.6217887000 -0.98344944020 P 1 1.00 4.2330144000 1.0000000000 P 1 1.00 2.3509875000 1.0000000000 P 1 1.00 1.3057423000 1.0000000000 P 1 1.00 0.72522030000 1.0000000000 P 1 1.00 0.40279730000 1.0000000000 P 1 1.00 0.22372070000 1.0000000000 P 1 1.00 0.12425890000 1.0000000000 P 1 1.00 0.69016000000E-01 1.0000000000 D 2 1.00 7.6111904000 0.11586698470 3.5334978000 -0.99326473910 D 1 1.00 1.7186455000 1.0000000000 D 1 1.00 0.86986100000 1.0000000000 D 1 1.00 0.45461860000 1.0000000000 D 1 1.00 0.24326420000 1.0000000000 D 1 1.00 0.13205880000 1.0000000000 D 1 1.00 0.72038200000E-01 1.0000000000 F 1 1.00 1.2064167000 0.78345164520 F 1 1.00 0.53935650000 0.62145274930 F 1 1.00 0.24453740000 1.0000000000 G 1 1.00 1.1921137500 1.0000000000 G 1 1.00 0.39737120000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Y 0 S 3 1.00 29.069272700 0.61894993000E-02 17.937801400 -0.50561890100E-01 11.069091500 0.27832141500 S 1 1.00 6.8306451000 -0.95802407210 S 1 1.00 4.2151955000 -0.46176320100E-01 S 1 1.00 2.6012328000 1.0000000000 S 1 1.00 1.6052605000 1.0000000000 S 1 1.00 0.99063990000 1.0000000000 S 1 1.00 0.61134940000 1.0000000000 S 1 1.00 0.37728160000 1.0000000000 S 1 1.00 0.23283260000 1.0000000000 S 1 1.00 0.14368880000 1.0000000000 S 1 1.00 0.88675200000E-01 1.0000000000 P 3 1.00 49.663355000 0.62102523000E-02 27.581345300 -0.31888912400E-01 15.318030700 0.11732808690 P 1 1.00 8.5074160000 -0.43304119700 P 1 1.00 4.7249672000 0.65511351960 P 1 1.00 2.6242516000 0.60702573930 P 1 1.00 1.4575277000 1.0000000000 P 1 1.00 0.80952830000 1.0000000000 P 1 1.00 0.44962470000 1.0000000000 P 1 1.00 0.24972990000 1.0000000000 P 1 1.00 0.13870500000 1.0000000000 P 1 1.00 0.77039600000E-01 1.0000000000 D 2 1.00 16.661479800 0.52904818700E-01 9.2533179000 -0.28805596840 D 1 1.00 5.1391386000 0.89781054470 D 1 1.00 2.8542428000 0.32887849580 D 1 1.00 1.5852510000 1.0000000000 D 1 1.00 0.88046180000 1.0000000000 D 1 1.00 0.48902060000 1.0000000000 D 1 1.00 0.27161070000 1.0000000000 D 1 1.00 0.15085800000 1.0000000000 D 1 1.00 0.83789600000E-01 1.0000000000 F 2 1.00 15.688602100 0.35030446000E-02 8.3260472000 -0.18549980600E-01 F 1 1.00 4.4187848000 0.14164133040 F 1 1.00 2.3448821000 -0.31799844550 F 1 1.00 1.1839648000 -0.85990002170 F 1 1.00 0.56879370000 -0.37286767320 F 1 1.00 0.30184780000 1.0000000000 F 1 1.00 0.15241110000 1.0000000000 F 1 1.00 0.80882200000E-01 1.0000000000 G 1 1.00 2.5096221000 0.11643007970 G 1 1.00 1.2671094000 0.48964455510 G 1 1.00 0.63977930000 0.66726907690 G 1 1.00 0.32303800000 0.54903936580 G 1 1.00 0.17143060000 1.0000000000 G 1 1.00 0.90986800000E-01 1.0000000000 H 1 1.00 1.4404342592 1.0000000000 H 1 1.00 0.42320717860 1.0000000000 H 1 1.00 0.12434050000 1.0000000000 I 1 1.00 0.70251630000 1.0000000000 I 1 1.00 0.20640299430 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Zr 0 S 3 1.00 10.140566400 0.88736807200E-01 6.2574482000 -0.63913005350 3.8613576000 0.76396240340 S 1 1.00 2.3828120000 1.0000000000 S 1 1.00 1.4704348000 1.0000000000 S 1 1.00 0.90741780000 1.0000000000 S 1 1.00 0.55998130000 1.0000000000 S 1 1.00 0.34557620000 1.0000000000 S 1 1.00 0.21326400000 1.0000000000 S 1 1.00 0.13161150000 1.0000000000 S 1 1.00 0.81221600000E-01 1.0000000000 S 1 1.00 0.50124600000E-01 1.0000000000 S 1 1.00 0.30933600000E-01 1.0000000000 P 3 1.00 51.030833600 0.13355930300E-01 28.340796600 -0.69479547800E-01 15.739812100 0.25759042160 P 1 1.00 8.7416674000 -0.96366041020 P 1 1.00 4.8550690000 1.0000000000 P 1 1.00 2.6965102000 1.0000000000 P 1 1.00 1.4976607000 1.0000000000 P 1 1.00 0.83181860000 1.0000000000 P 1 1.00 0.46200510000 1.0000000000 P 1 1.00 0.25660620000 1.0000000000 P 1 1.00 0.14252420000 1.0000000000 P 1 1.00 0.79160900000E-01 1.0000000000 D 2 1.00 17.117652700 0.37203766000E-01 9.5066635000 -0.26480042960 D 1 1.00 5.2798425000 0.94778983960 D 1 1.00 2.9323888000 -0.17375566790 D 1 1.00 1.6286534000 1.0000000000 D 1 1.00 0.90456790000 1.0000000000 D 1 1.00 0.50240950000 1.0000000000 D 1 1.00 0.27904710000 1.0000000000 D 1 1.00 0.15498830000 1.0000000000 D 1 1.00 0.86083700000E-01 1.0000000000 F 2 1.00 13.579958400 0.16395346900E-01 7.3343668000 -0.58300197000E-01 F 1 1.00 4.0210026000 -0.91815076300E-01 F 1 1.00 2.0302320000 0.70055330850 F 1 1.00 1.0775168000 0.70507257310 F 1 1.00 0.57188340000 1.0000000000 F 1 1.00 0.30348750000 1.0000000000 F 1 1.00 0.15323900000 1.0000000000 F 1 1.00 0.81321500000E-01 1.0000000000 G 1 1.00 4.0701890000 1.0000000000 G 1 1.00 1.9340867000 1.0000000000 G 1 1.00 0.92330320000 1.0000000000 G 1 1.00 0.45661780000 1.0000000000 G 1 1.00 0.23987950000 1.0000000000 G 1 1.00 0.10534020000 1.0000000000 H 1 1.00 2.2964877252 1.0000000000 H 1 1.00 1.1057649858 1.0000000000 H 1 1.00 0.53242880000 1.0000000000 I 1 1.00 0.91659021420 1.0000000000 I 1 1.00 0.44134066900 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nb 0 S 3 1.00 10.445925700 0.69295718700E-01 6.4458765000 -0.54193406960 3.9776333000 0.83755929200 S 1 1.00 2.4545647000 1.0000000000 S 1 1.00 1.5147135000 1.0000000000 S 1 1.00 0.93474250000 1.0000000000 S 1 1.00 0.57684390000 1.0000000000 S 1 1.00 0.35598250000 1.0000000000 S 1 1.00 0.21968590000 1.0000000000 S 1 1.00 0.13557460000 1.0000000000 S 1 1.00 0.83667400000E-01 1.0000000000 S 1 1.00 0.51634000000E-01 1.0000000000 S 1 1.00 0.31865100000E-01 1.0000000000 P 3 1.00 51.649358200 0.63876253000E-02 28.684304200 -0.34242154100E-01 15.930588100 0.18348195420 P 1 1.00 8.8476217000 -0.98240574390 P 1 1.00 4.9139154000 1.0000000000 P 1 1.00 2.7291936000 1.0000000000 P 1 1.00 1.5158132000 1.0000000000 P 1 1.00 0.84190070000 1.0000000000 P 1 1.00 0.46760490000 1.0000000000 P 1 1.00 0.25971640000 1.0000000000 P 1 1.00 0.14425170000 1.0000000000 P 1 1.00 0.80120400000E-01 1.0000000000 D 2 1.00 17.419079000 0.28374136500E-01 9.6740673000 -0.23232477930 D 1 1.00 5.3728157000 0.85305759750 D 1 1.00 2.9840255000 -0.46638271910 D 1 1.00 1.6573325000 1.0000000000 D 1 1.00 0.92049650000 1.0000000000 D 1 1.00 0.51125650000 1.0000000000 D 1 1.00 0.28396080000 1.0000000000 D 1 1.00 0.15771750000 1.0000000000 D 1 1.00 0.87599500000E-01 1.0000000000 F 2 1.00 15.115294700 0.22459531200E-01 8.0217891000 -0.80554868500E-01 F 1 1.00 4.2573095000 -0.55579057100E-01 F 1 1.00 2.1495450000 0.76154379460 F 1 1.00 1.1408405000 0.64028782580 F 1 1.00 0.60549190000 1.0000000000 F 1 1.00 0.32132290000 1.0000000000 F 1 1.00 0.16224460000 1.0000000000 F 1 1.00 0.86100600000E-01 1.0000000000 G 1 1.00 4.7948284000 1.0000000000 G 1 1.00 2.2705538000 1.0000000000 G 1 1.00 1.0823993000 1.0000000000 G 1 1.00 0.51847090000 1.0000000000 G 1 1.00 0.24906620000 1.0000000000 G 1 1.00 0.11976330000 1.0000000000 H 1 1.00 2.6601892559 1.0000000000 H 1 1.00 1.1823321177 1.0000000000 H 1 1.00 0.52549240000 1.0000000000 I 1 1.00 1.8753468691 1.0000000000 I 1 1.00 0.63608850000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Mo 0 S 3 1.00 19.244093500 0.89017767100E-01 11.874969600 -0.51332129000E-01 7.3278280000 -0.99470641380 S 1 1.00 4.5219423000 1.0000000000 S 1 1.00 2.7904935000 1.0000000000 S 1 1.00 1.7220372000 1.0000000000 S 1 1.00 1.0626954000 1.0000000000 S 1 1.00 0.65581170000 1.0000000000 S 1 1.00 0.40471820000 1.0000000000 S 1 1.00 0.24976350000 1.0000000000 S 1 1.00 0.15413700000 1.0000000000 S 1 1.00 0.95123100000E-01 1.0000000000 S 1 1.00 0.58703700000E-01 1.0000000000 P 3 1.00 55.309586900 0.62934612000E-02 30.717071300 -0.33988999900E-01 17.059539100 0.18358407980 P 1 1.00 9.4746250000 -0.98239606360 P 1 1.00 5.2621492000 1.0000000000 P 1 1.00 2.9226030000 1.0000000000 P 1 1.00 1.6232342000 1.0000000000 P 1 1.00 0.90156360000 1.0000000000 P 1 1.00 0.50074260000 1.0000000000 P 1 1.00 0.27812170000 1.0000000000 P 1 1.00 0.15447440000 1.0000000000 P 1 1.00 0.85798300000E-01 1.0000000000 D 2 1.00 9.6300117000 0.18087530870 5.3482381000 -0.98350603590 D 1 1.00 2.9703223000 1.0000000000 D 1 1.00 1.6496969000 1.0000000000 D 1 1.00 0.91624430000 1.0000000000 D 1 1.00 0.50888980000 1.0000000000 D 1 1.00 0.28264440000 1.0000000000 D 1 1.00 0.15698570000 1.0000000000 D 1 1.00 0.87193000000E-01 1.0000000000 D 1 1.00 0.48428800000E-01 1.0000000000 F 2 1.00 18.833031100 0.16803697200E-01 9.5085489000 -0.55424698000E-01 F 1 1.00 4.8008444000 -0.13570254310 F 1 1.00 2.4239795000 0.80561762550 F 1 1.00 1.2239023000 0.57376894300 F 1 1.00 0.64957630000 1.0000000000 F 1 1.00 0.34471760000 1.0000000000 F 1 1.00 0.17405720000 1.0000000000 F 1 1.00 0.92369400000E-01 1.0000000000 G 1 1.00 5.4241407000 0.36404733700E-01 G 1 1.00 2.5727409000 -0.66555942500 G 1 1.00 1.2203011000 -0.74545646900 G 1 1.00 0.57881810000 1.0000000000 G 1 1.00 0.27454890000 1.0000000000 G 1 1.00 0.13022610000 1.0000000000 H 1 1.00 3.1098489738 1.0000000000 H 1 1.00 1.4334019474 1.0000000000 H 1 1.00 0.66068840000 1.0000000000 I 1 1.00 2.1682827876 1.0000000000 I 1 1.00 0.77200630000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tc 0 S 3 1.00 20.080465100 0.78824279000E-02 12.391070100 0.12320487560 7.6463043000 -0.99234995140 S 1 1.00 4.7184714000 1.0000000000 S 1 1.00 2.9117717000 1.0000000000 S 1 1.00 1.7968790000 1.0000000000 S 1 1.00 1.1088814000 1.0000000000 S 1 1.00 0.68431400000 1.0000000000 S 1 1.00 0.42230780000 1.0000000000 S 1 1.00 0.26061850000 1.0000000000 S 1 1.00 0.16083600000 1.0000000000 S 1 1.00 0.10024990000 1.0000000000 S 1 1.00 0.50553700000E-01 1.0000000000 P 3 1.00 55.162513600 0.78295291000E-02 30.635391700 -0.28438549600E-01 17.014176200 0.13131831580 P 1 1.00 9.4494311000 -0.99090133080 P 1 1.00 5.2481566000 1.0000000000 P 1 1.00 2.9148315000 1.0000000000 P 1 1.00 1.6189179000 1.0000000000 P 1 1.00 0.89916630000 1.0000000000 P 1 1.00 0.49941110000 1.0000000000 P 1 1.00 0.27738210000 1.0000000000 P 1 1.00 0.15406360000 1.0000000000 P 1 1.00 0.85570100000E-01 1.0000000000 D 2 1.00 10.031509200 0.14019487730 5.5712185000 -0.99012392980 D 1 1.00 3.0941619000 1.0000000000 D 1 1.00 1.7184766000 1.0000000000 D 1 1.00 0.95444460000 1.0000000000 D 1 1.00 0.53010660000 1.0000000000 D 1 1.00 0.29442850000 1.0000000000 D 1 1.00 0.16353080000 1.0000000000 D 1 1.00 0.90828200000E-01 1.0000000000 D 1 1.00 0.50447900000E-01 1.0000000000 F 2 1.00 20.799549200 0.10801159550 10.501418000 -0.32664782210 F 1 1.00 5.3021417000 -0.93895404340 F 1 1.00 2.6770880000 1.0000000000 F 1 1.00 1.3517004000 1.0000000000 F 1 1.00 0.68250100000 1.0000000000 F 1 1.00 0.36219010000 1.0000000000 F 1 1.00 0.18287960000 1.0000000000 F 1 1.00 0.97051300000E-01 1.0000000000 G 1 1.00 5.8928531000 0.32874487600E-01 G 1 1.00 2.6977834000 -0.72173446250 G 1 1.00 1.2350907000 -0.69138891640 G 1 1.00 0.56545490000 1.0000000000 G 1 1.00 0.25888180000 1.0000000000 G 1 1.00 0.11852400000 1.0000000000 H 1 1.00 3.6896895342 1.0000000000 H 1 1.00 1.6637772958 1.0000000000 H 1 1.00 0.75024060000 1.0000000000 I 1 1.00 2.7751992433 1.0000000000 I 1 1.00 0.95962450000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ru 0 S 3 1.00 21.190796400 0.18569573100E-01 13.076223200 0.84919807400E-01 8.0690998000 -0.99621473450 S 1 1.00 4.9793750000 1.0000000000 S 1 1.00 3.0727755000 1.0000000000 S 1 1.00 1.8962358000 1.0000000000 S 1 1.00 1.1701960000 1.0000000000 S 1 1.00 0.72215260000 1.0000000000 S 1 1.00 0.44565890000 1.0000000000 S 1 1.00 0.27502920000 1.0000000000 S 1 1.00 0.16972930000 1.0000000000 S 1 1.00 0.10474560000 1.0000000000 S 1 1.00 0.64642100000E-01 1.0000000000 P 3 1.00 59.777294300 0.27582794000E-02 33.198284700 -0.11283131500E-01 18.437546700 -0.83664170300E-01 P 1 1.00 10.239950700 0.99642630910 P 1 1.00 5.6872065000 1.0000000000 P 1 1.00 3.1586802000 1.0000000000 P 1 1.00 1.7543532000 1.0000000000 P 1 1.00 0.97438860000 1.0000000000 P 1 1.00 0.54119080000 1.0000000000 P 1 1.00 0.30058740000 1.0000000000 P 1 1.00 0.16695230000 1.0000000000 P 1 1.00 0.92728700000E-01 1.0000000000 D 2 1.00 11.099656500 0.13394767170 6.0268465000 -0.99098840620 D 1 1.00 3.2897082000 1.0000000000 D 1 1.00 1.8039154000 1.0000000000 D 1 1.00 0.99304130000 1.0000000000 D 1 1.00 0.54841330000 1.0000000000 D 1 1.00 0.30362150000 1.0000000000 D 1 1.00 0.16839640000 1.0000000000 D 1 1.00 0.93497400000E-01 1.0000000000 D 1 1.00 0.51930400000E-01 1.0000000000 F 2 1.00 22.601536660 0.10801159550 12.110284600 -0.32664782210 F 1 1.00 6.4888647000 1.0000000000 F 1 1.00 3.0480059000 1.0000000000 F 1 1.00 1.4899979000 1.0000000000 F 1 1.00 0.66044410000 1.0000000000 F 1 1.00 0.36245940000 1.0000000000 F 1 1.00 0.18209620000 1.0000000000 F 1 1.00 0.97478800000E-01 1.0000000000 G 1 1.00 6.6553623000 0.44354986000E-01 G 1 1.00 3.0752028000 -0.71878611420 G 1 1.00 1.4209739000 -0.69381493010 G 1 1.00 0.65660740000 1.0000000000 G 1 1.00 0.30341000000 1.0000000000 G 1 1.00 0.14020240000 1.0000000000 H 1 1.00 4.3021889116 1.0000000000 H 1 1.00 1.8689379626 1.0000000000 H 1 1.00 0.81189580000 1.0000000000 I 1 1.00 2.9845462582 1.0000000000 I 1 1.00 0.98194130000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Rh 0 S 3 1.00 22.115812100 0.36594078100E-01 13.647023500 0.42157505100E-01 8.4213303000 -0.99844059320 S 1 1.00 5.1967335000 1.0000000000 S 1 1.00 3.2069076000 1.0000000000 S 1 1.00 1.9790098000 1.0000000000 S 1 1.00 1.2212772000 1.0000000000 S 1 1.00 0.75367580000 1.0000000000 S 1 1.00 0.46511270000 1.0000000000 S 1 1.00 0.28703470000 1.0000000000 S 1 1.00 0.17713830000 1.0000000000 S 1 1.00 0.10931800000 1.0000000000 S 1 1.00 0.67463800000E-01 1.0000000000 P 3 1.00 61.825854200 0.22638352100E-01 34.335985400 -0.96606487100E-01 19.069398900 0.77235423200E-01 P 1 1.00 10.590872500 0.99206319410 P 1 1.00 5.8821063000 1.0000000000 P 1 1.00 3.2669278000 1.0000000000 P 1 1.00 1.8144746000 1.0000000000 P 1 1.00 1.0077808000 1.0000000000 P 1 1.00 0.55973730000 1.0000000000 P 1 1.00 0.31088840000 1.0000000000 P 1 1.00 0.17267370000 1.0000000000 P 1 1.00 0.95906500000E-01 1.0000000000 D 2 1.00 12.442076800 0.13141365970 6.5758313000 -0.99132761990 D 1 1.00 3.5153400000 1.0000000000 D 1 1.00 1.8981390000 1.0000000000 D 1 1.00 1.0337097000 1.0000000000 D 1 1.00 0.56692860000 1.0000000000 D 1 1.00 0.31264570000 1.0000000000 D 1 1.00 0.17309910000 1.0000000000 D 1 1.00 0.96066400000E-01 1.0000000000 D 1 1.00 0.53357300000E-01 1.0000000000 F 2 1.00 14.445846400 0.52150940000E-03 7.0648583000 0.99999986400 F 1 1.00 3.3361511000 1.0000000000 F 1 1.00 1.6177066000 1.0000000000 F 1 1.00 0.68513030000 1.0000000000 F 1 1.00 0.37819810000 1.0000000000 F 1 1.00 0.18947840000 1.0000000000 F 1 1.00 0.10136770000 1.0000000000 F 1 1.00 0.55496100000E-01 1.0000000000 G 1 1.00 17.887411300 1.0000000000 G 1 1.00 3.3589032000 1.0000000000 G 1 1.00 1.5443903000 1.0000000000 G 1 1.00 0.71010730000 1.0000000000 G 1 1.00 0.32650910000 1.0000000000 G 1 1.00 0.11613800000 1.0000000000 H 1 1.00 4.8812211669 1.0000000000 H 1 1.00 2.0408373667 1.0000000000 H 1 1.00 0.85327360000 1.0000000000 I 1 1.00 3.5555108989 1.0000000000 I 1 1.00 1.1115830000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pd 0 S 3 1.00 37.955322200 0.34618844200E-01 23.421123800 -0.18525037730 14.452750100 0.19855029700 S 1 1.00 8.9186730000 0.96180123360 S 1 1.00 5.5037188000 1.0000000000 S 1 1.00 3.3963915000 1.0000000000 S 1 1.00 2.0959650000 1.0000000000 S 1 1.00 1.2934640000 1.0000000000 S 1 1.00 0.79822990000 1.0000000000 S 1 1.00 0.49261110000 1.0000000000 S 1 1.00 0.30400610000 1.0000000000 S 1 1.00 0.18761230000 1.0000000000 S 1 1.00 0.11578200000 1.0000000000 P 3 1.00 61.868317100 0.54165888500E-01 34.359567900 -0.26605836620 19.082496100 0.60682315240 P 1 1.00 10.598146500 0.74702387110 P 1 1.00 5.8861462000 1.0000000000 P 1 1.00 3.2691716000 1.0000000000 P 1 1.00 1.8157208000 1.0000000000 P 1 1.00 1.0084730000 1.0000000000 P 1 1.00 0.56012180000 1.0000000000 P 1 1.00 0.31110200000 1.0000000000 P 1 1.00 0.17279230000 1.0000000000 P 1 1.00 0.95972400000E-01 1.0000000000 D 2 1.00 20.533775400 0.78198698100E-01 11.403882200 -0.63265823900E-01 D 1 1.00 6.3335261000 -0.99492833870 D 1 1.00 3.5175975000 1.0000000000 D 1 1.00 1.9536793000 1.0000000000 D 1 1.00 1.0850900000 1.0000000000 D 1 1.00 0.60267400000 1.0000000000 D 1 1.00 0.33473570000 1.0000000000 D 1 1.00 0.18591890000 1.0000000000 D 1 1.00 0.10326320000 1.0000000000 F 2 1.00 22.745316700 0.21070402570 11.483810300 -0.96522099700 F 1 1.00 6.0939129000 0.15476511410 F 1 1.00 3.0768587000 1.0000000000 F 1 1.00 1.4781500000 1.0000000000 F 1 1.00 0.74634790000 1.0000000000 F 1 1.00 0.39607240000 1.0000000000 F 1 1.00 0.19998770000 1.0000000000 F 1 1.00 0.10613030000 1.0000000000 G 1 1.00 8.4529232000 0.49739639400E-01 G 1 1.00 4.3105639000 -0.61070402210 G 1 1.00 2.1764574000 -0.79029523950 G 1 1.00 1.0989391000 1.0000000000 G 1 1.00 0.55488310000 1.0000000000 G 1 1.00 0.28297770000 1.0000000000 H 1 1.00 5.3216627761 1.0000000000 H 1 1.00 2.1592147134 1.0000000000 H 1 1.00 0.87608110000 1.0000000000 I 1 1.00 3.8016977035 1.0000000000 I 1 1.00 1.1419372000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ag 0 S 3 1.00 20.932285600 0.26891310210 12.916703700 -0.92127685690 7.9706633000 0.28095319250 S 1 1.00 4.9186306000 1.0000000000 S 1 1.00 3.0352901000 1.0000000000 S 1 1.00 1.8731032000 1.0000000000 S 1 1.00 1.1559206000 1.0000000000 S 1 1.00 0.71334290000 1.0000000000 S 1 1.00 0.44022220000 1.0000000000 S 1 1.00 0.27167410000 1.0000000000 S 1 1.00 0.16765870000 1.0000000000 S 1 1.00 0.10346780000 1.0000000000 S 1 1.00 0.63853500000E-01 1.0000000000 P 3 1.00 59.345781100 0.54404972500E-01 32.958636800 -0.28081829870 18.304451900 0.95821771120 P 1 1.00 10.166031800 1.0000000000 P 1 1.00 5.6461523000 1.0000000000 P 1 1.00 3.1358787000 1.0000000000 P 1 1.00 1.7416890000 1.0000000000 P 1 1.00 0.96735480000 1.0000000000 P 1 1.00 0.53728410000 1.0000000000 P 1 1.00 0.29841750000 1.0000000000 P 1 1.00 0.16574710000 1.0000000000 P 1 1.00 0.92059300000E-01 1.0000000000 D 2 1.00 15.370354700 0.12284699680 7.5063300000 -0.99242562210 D 1 1.00 3.7725723000 1.0000000000 D 1 1.00 1.9451305000 1.0000000000 D 1 1.00 1.0253688000 1.0000000000 D 1 1.00 0.55061020000 1.0000000000 D 1 1.00 0.30002700000 1.0000000000 D 1 1.00 0.16522330000 1.0000000000 D 1 1.00 0.91572000000E-01 1.0000000000 D 1 1.00 0.50861000000E-01 1.0000000000 F 2 1.00 20.384174900 0.41391028200E-01 10.818019400 -0.21778276870 F 1 1.00 5.7406093000 0.23116862200 F 1 1.00 2.8984733000 0.94732175980 F 1 1.00 1.3247064000 1.0000000000 F 1 1.00 0.70307730000 1.0000000000 F 1 1.00 0.37310960000 1.0000000000 F 1 1.00 0.18839310000 1.0000000000 F 1 1.00 0.99977200000E-01 1.0000000000 G 1 1.00 9.2469927000 0.38723840900E-01 G 1 1.00 4.6688112000 -0.62290899640 G 1 1.00 2.3573410000 -0.78133529700 G 1 1.00 1.1902710000 1.0000000000 G 1 1.00 0.60099890000 1.0000000000 G 1 1.00 0.30346110000 1.0000000000 H 1 1.00 5.1689245728 1.0000000000 H 1 1.00 2.0892713979 1.0000000000 H 1 1.00 0.84448030000 1.0000000000 I 1 1.00 3.2573762650 1.0000000000 I 1 1.00 0.97348100000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cd 0 S 3 1.00 31.968165400 0.17554517100E-01 19.726623700 -0.19042677090 12.172941200 0.98154443800 S 1 1.00 7.5118217000 1.0000000000 S 1 1.00 4.6355499000 1.0000000000 S 1 1.00 2.8606371000 1.0000000000 S 1 1.00 1.7653428000 1.0000000000 S 1 1.00 1.0894301000 1.0000000000 S 1 1.00 0.67231530000 1.0000000000 S 1 1.00 0.41490550000 1.0000000000 S 1 1.00 0.25605150000 1.0000000000 S 1 1.00 0.15801790000 1.0000000000 S 1 1.00 0.97518300000E-01 1.0000000000 P 3 1.00 53.225259200 0.48748157200E-01 29.559506300 -0.26258805800 16.416654700 0.96367584230 P 1 1.00 9.1175761000 1.0000000000 P 1 1.00 5.0638464000 1.0000000000 P 1 1.00 2.8124654000 1.0000000000 P 1 1.00 1.5620630000 1.0000000000 P 1 1.00 0.86758840000 1.0000000000 P 1 1.00 0.48187230000 1.0000000000 P 1 1.00 0.26764070000 1.0000000000 P 1 1.00 0.14865300000 1.0000000000 P 1 1.00 0.82565000000E-01 1.0000000000 D 2 1.00 17.746880800 0.12284699680 9.8561192000 -0.99242562210 D 1 1.00 5.4739243000 1.0000000000 D 1 1.00 3.0401805000 1.0000000000 D 1 1.00 1.6885211000 1.0000000000 D 1 1.00 0.93781890000 1.0000000000 D 1 1.00 0.52087760000 1.0000000000 D 1 1.00 0.28930460000 1.0000000000 D 1 1.00 0.16068550000 1.0000000000 D 1 1.00 0.89248000000E-01 1.0000000000 F 2 1.00 17.940404400 0.11371763740 9.6174651000 -0.99351310960 F 1 1.00 5.0534869000 1.0000000000 F 1 1.00 2.5517851000 1.0000000000 F 1 1.00 1.1663405000 1.0000000000 F 1 1.00 0.62529160000 1.0000000000 F 1 1.00 0.32857620000 1.0000000000 F 1 1.00 0.16592290000 1.0000000000 F 1 1.00 0.87189200000E-01 1.0000000000 G 1 1.00 9.9761619000 0.36358315500E-01 G 1 1.00 5.0370019000 -0.63175254670 G 1 1.00 2.5432543000 -0.73380451170 G 1 1.00 1.2841446000 -0.24717955250 G 1 1.00 0.64839840000 1.0000000000 G 1 1.00 0.32739440000 1.0000000000 H 1 1.00 4.8827462892 1.0000000000 H 1 1.00 1.9223154192 1.0000000000 H 1 1.00 0.75680700000 1.0000000000 I 1 1.00 2.9029079055 1.0000000000 I 1 1.00 0.83762040000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** In 0 S 3 1.00 30.181222000 0.69329592000E-02 18.623952900 0.12380769240 11.492503100 -0.99228201100 S 1 1.00 7.0919290000 1.0000000000 S 1 1.00 4.3764339000 1.0000000000 S 1 1.00 2.7007344000 1.0000000000 S 1 1.00 1.6666644000 1.0000000000 S 1 1.00 1.0285336000 1.0000000000 S 1 1.00 0.63473450000 1.0000000000 S 1 1.00 0.39171330000 1.0000000000 S 1 1.00 0.24173880000 1.0000000000 S 1 1.00 0.14918510000 1.0000000000 S 1 1.00 0.92067200000E-01 1.0000000000 P 3 1.00 50.786138200 0.24418991200E-01 28.204901100 -0.18462039470 15.664338900 0.98250650010 P 1 1.00 8.6997506000 1.0000000000 P 1 1.00 4.8317887000 1.0000000000 P 1 1.00 2.6835803000 1.0000000000 P 1 1.00 1.4904793000 1.0000000000 P 1 1.00 0.82783000000 1.0000000000 P 1 1.00 0.45978980000 1.0000000000 P 1 1.00 0.25537570000 1.0000000000 P 1 1.00 0.14184080000 1.0000000000 P 1 1.00 0.78781300000E-01 1.0000000000 D 2 1.00 30.733784600 0.91984077200E-01 17.068585800 -0.99576047800 D 1 1.00 9.4795460000 1.0000000000 D 1 1.00 5.2648383000 1.0000000000 D 1 1.00 2.9240786000 1.0000000000 D 1 1.00 1.6240468000 1.0000000000 D 1 1.00 0.90201250000 1.0000000000 D 1 1.00 0.50099120000 1.0000000000 D 1 1.00 0.27825960000 1.0000000000 D 1 1.00 0.15455090000 1.0000000000 D 1 1.00 0.85840800000E-01 1.0000000000 F 2 1.00 39.295192900 0.37131114800E-01 17.861450900 -0.11762873630 F 1 1.00 3.8220893000 0.99236322020 F 1 1.00 1.7832282000 1.0000000000 F 1 1.00 0.66555390000 1.0000000000 F 1 1.00 0.34657980000 1.0000000000 F 1 1.00 0.15753630000 1.0000000000 F 1 1.00 0.82035300000E-01 1.0000000000 G 2 1.00 13.208971600 0.35837930000E-03 5.5040883000 0.68719610380 G 1 1.00 2.7790828000 1.0000000000 G 1 1.00 1.3893240000 1.0000000000 G 1 1.00 0.70852110000 1.0000000000 G 1 1.00 0.35775200000 1.0000000000 H 1 1.00 4.6768938958 1.0000000000 H 1 1.00 1.8270475140 1.0000000000 H 1 1.00 0.71374350000 0.76147015990 ! Weigend,Gulde,Pollak 2012 **** Sn 0 S 3 1.00 31.722785300 0.24729442900E-01 19.575206800 0.58573819200E-01 12.079504600 -0.99797673440 S 1 1.00 7.4541627000 1.0000000000 S 1 1.00 4.5999686000 1.0000000000 S 1 1.00 2.8386796000 1.0000000000 S 1 1.00 1.7517925000 1.0000000000 S 1 1.00 1.0810679000 1.0000000000 S 1 1.00 0.66715480000 1.0000000000 S 1 1.00 0.41172080000 1.0000000000 S 1 1.00 0.25408610000 1.0000000000 S 1 1.00 0.15680500000 1.0000000000 S 1 1.00 0.96769700000E-01 1.0000000000 P 3 1.00 52.985891900 0.19669697100E-01 29.426569800 -0.15863412330 16.342824900 0.98714148830 P 1 1.00 9.0765721000 1.0000000000 P 1 1.00 5.0410731000 1.0000000000 P 1 1.00 2.7998171000 1.0000000000 P 1 1.00 1.5550380000 1.0000000000 P 1 1.00 0.86368670000 1.0000000000 P 1 1.00 0.47970520000 1.0000000000 P 1 1.00 0.26643710000 1.0000000000 P 1 1.00 0.14798450000 1.0000000000 P 1 1.00 0.82193700000E-01 1.0000000000 D 2 1.00 32.020621500 0.55416097600E-01 17.783254900 -0.99846334740 D 1 1.00 9.8764587000 1.0000000000 D 1 1.00 5.4852794000 1.0000000000 D 1 1.00 3.0465111000 1.0000000000 D 1 1.00 1.6920464000 1.0000000000 D 1 1.00 0.93978020000 1.0000000000 D 1 1.00 0.52196790000 1.0000000000 D 1 1.00 0.28991040000 1.0000000000 D 1 1.00 0.16102200000 1.0000000000 D 1 1.00 0.89435000000E-01 1.0000000000 F 2 1.00 15.649368000 0.10305583480 8.5543315000 -0.83183255100E-01 F 1 1.00 3.8883324000 -0.99119122320 F 1 1.00 1.7381424000 1.0000000000 F 1 1.00 0.70483190000 1.0000000000 F 1 1.00 0.36517020000 1.0000000000 F 1 1.00 0.16598640000 1.0000000000 F 1 1.00 0.90732300000E-01 1.0000000000 G 2 1.00 11.764078300 0.35837930000E-03 5.9396890000 0.68719610380 G 1 1.00 2.9990230000 0.72647187590 G 1 1.00 1.5142697000 1.0000000000 G 1 1.00 0.76459430000 1.0000000000 G 1 1.00 0.38606500000 1.0000000000 H 1 1.00 4.3655731660 1.0000000000 H 1 1.00 1.7269119108 1.0000000000 H 1 1.00 0.68312330000 0.66981223480 ! Weigend,Gulde,Pollak 2012 **** Sb 0 S 3 1.00 33.292502100 0.11931560700E-01 20.543833300 0.12087807470 12.677226400 -0.99259565230 S 1 1.00 7.8230119000 1.0000000000 S 1 1.00 4.8275856000 1.0000000000 S 1 1.00 2.9791440000 1.0000000000 S 1 1.00 1.8384752000 1.0000000000 S 1 1.00 1.1345617000 1.0000000000 S 1 1.00 0.70016720000 1.0000000000 S 1 1.00 0.43209370000 1.0000000000 S 1 1.00 0.26665880000 1.0000000000 S 1 1.00 0.16456410000 1.0000000000 S 1 1.00 0.10155810000 1.0000000000 P 3 1.00 55.046120000 0.22065682400E-01 30.570750700 -0.17953659440 16.978276100 0.98350379610 P 1 1.00 9.4294927000 1.0000000000 P 1 1.00 5.2370830000 1.0000000000 P 1 1.00 2.9086812000 1.0000000000 P 1 1.00 1.6155019000 1.0000000000 P 1 1.00 0.89726900000 1.0000000000 P 1 1.00 0.49835730000 1.0000000000 P 1 1.00 0.27679690000 1.0000000000 P 1 1.00 0.15373850000 1.0000000000 P 1 1.00 0.85389600000E-01 1.0000000000 D 2 1.00 33.253287800 0.55416097600E-01 18.467839300 -0.99846334740 D 1 1.00 10.256663000 1.0000000000 D 1 1.00 5.6964408000 1.0000000000 D 1 1.00 3.1637896000 1.0000000000 D 1 1.00 1.7571834000 1.0000000000 D 1 1.00 0.97595800000 1.0000000000 D 1 1.00 0.54206160000 1.0000000000 D 1 1.00 0.30107080000 1.0000000000 D 1 1.00 0.16722070000 1.0000000000 D 1 1.00 0.92877900000E-01 1.0000000000 F 2 1.00 22.188422600 0.52150940000E-03 10.951232000 0.99999986400 F 1 1.00 5.4050467000 1.0000000000 F 1 1.00 2.7237062000 1.0000000000 F 1 1.00 1.3464517000 1.0000000000 F 1 1.00 0.67937140000 1.0000000000 F 1 1.00 0.34981640000 1.0000000000 F 1 1.00 0.17661790000 1.0000000000 G 2 1.00 12.159108600 0.52150940000E-03 6.2005313000 0.99999986400 G 1 1.00 3.1307255000 1.0000000000 G 1 1.00 1.5313478000 1.0000000000 G 1 1.00 0.76697030000 1.0000000000 G 1 1.00 0.38726470000 1.0000000000 H 1 1.00 4.8054063054 1.0000000000 H 1 1.00 1.8763637700 1.0000000000 H 1 1.00 0.73266250000 0.58372425990 ! Weigend,Gulde,Pollak 2012 **** Te 0 S 3 1.00 34.641854800 0.16971460000E-01 21.376479500 0.82823718700E-01 13.191037300 -0.99641969130 S 1 1.00 8.1400804000 1.0000000000 S 1 1.00 5.0232488000 1.0000000000 S 1 1.00 3.0998894000 1.0000000000 S 1 1.00 1.9129890000 1.0000000000 S 1 1.00 1.1805457000 1.0000000000 S 1 1.00 0.72854510000 1.0000000000 S 1 1.00 0.44960660000 1.0000000000 S 1 1.00 0.27746660000 1.0000000000 S 1 1.00 0.17123390000 1.0000000000 S 1 1.00 0.10567430000 1.0000000000 P 3 1.00 124.04982150 0.52019668100E-01 68.914598500 -0.26447572600 38.297468500 0.96298834080 P 1 1.00 21.296455700 1.0000000000 P 1 1.00 11.857492000 1.0000000000 P 1 1.00 6.6185914000 1.0000000000 P 1 1.00 3.7127721000 1.0000000000 P 1 1.00 2.0621179000 1.0000000000 P 1 1.00 1.1453327000 1.0000000000 P 1 1.00 0.63613890000 1.0000000000 P 1 1.00 0.35332430000 1.0000000000 P 1 1.00 0.19624360000 1.0000000000 D 2 1.00 34.274072200 0.52150940000E-03 18.983206200 0.99999986400 D 1 1.00 10.520316400 1.0000000000 D 1 1.00 5.8332891000 1.0000000000 D 1 1.00 3.2358896000 1.0000000000 D 1 1.00 1.7957231000 1.0000000000 D 1 1.00 0.99682860000 1.0000000000 D 1 1.00 0.55348640000 1.0000000000 D 1 1.00 0.30737520000 1.0000000000 D 1 1.00 0.17071660000 1.0000000000 D 1 1.00 0.94819500000E-01 1.0000000000 F 2 1.00 22.489394700 0.52150940000E-03 11.355329200 0.99999986400 F 1 1.00 5.7335545000 1.0000000000 F 1 1.00 2.8950095000 1.0000000000 F 1 1.00 1.4329622000 1.0000000000 F 1 1.00 0.72354110000 1.0000000000 F 1 1.00 0.37267910000 1.0000000000 F 1 1.00 0.18817610000 1.0000000000 G 2 1.00 12.785369400 0.52150940000E-03 6.5198927000 0.99999986400 G 1 1.00 3.2919751000 1.0000000000 G 1 1.00 1.6457301000 1.0000000000 G 1 1.00 0.83928180000 1.0000000000 G 1 1.00 0.42377680000 1.0000000000 H 1 1.00 4.9742396690 1.0000000000 H 1 1.00 1.8594927738 1.0000000000 H 1 1.00 0.69512400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** I 0 S 3 1.00 78.663624500 0.22672393800E-01 48.541031400 -0.18152349840 29.953788800 0.98312521180 S 1 1.00 18.484236200 1.0000000000 S 1 1.00 11.406633900 1.0000000000 S 1 1.00 7.0391304000 1.0000000000 S 1 1.00 4.3439548000 1.0000000000 S 1 1.00 2.6807457000 1.0000000000 S 1 1.00 1.6543571000 1.0000000000 S 1 1.00 1.0209523000 1.0000000000 S 1 1.00 0.63006230000 1.0000000000 S 1 1.00 0.38883260000 1.0000000000 S 1 1.00 0.23996180000 1.0000000000 P 3 1.00 58.564943900 0.47818500000E-04 32.524986300 0.91692464400E-01 18.063612600 -0.99578737170 P 1 1.00 10.032273100 1.0000000000 P 1 1.00 5.5718636000 1.0000000000 P 1 1.00 3.0946187000 1.0000000000 P 1 1.00 1.7187729000 1.0000000000 P 1 1.00 0.95462700000 1.0000000000 P 1 1.00 0.53021480000 1.0000000000 P 1 1.00 0.29449110000 1.0000000000 P 1 1.00 0.16356630000 1.0000000000 P 1 1.00 0.90848100000E-01 1.0000000000 D 2 1.00 36.660416700 0.38284697300E-01 20.124038000 0.99926687220 D 1 1.00 11.073863500 1.0000000000 D 1 1.00 6.1069764000 1.0000000000 D 1 1.00 3.3742113000 1.0000000000 D 1 1.00 1.8672931000 1.0000000000 D 1 1.00 1.0347167000 1.0000000000 D 1 1.00 0.57394910000 1.0000000000 D 1 1.00 0.31859720000 1.0000000000 D 1 1.00 0.17692960000 1.0000000000 D 1 1.00 0.98270400000E-01 1.0000000000 F 2 1.00 23.924298800 0.52150940000E-03 12.079185400 0.99999986400 F 1 1.00 6.0988158000 1.0000000000 F 1 1.00 3.0793646000 1.0000000000 F 1 1.00 1.5241930000 1.0000000000 F 1 1.00 0.76960140000 1.0000000000 F 1 1.00 0.39640310000 1.0000000000 F 1 1.00 0.20015500000 1.0000000000 G 2 1.00 13.390088800 0.36144881600E-01 6.8285453000 0.99934656030 G 1 1.00 3.4478960000 1.0000000000 G 1 1.00 1.5914891000 1.0000000000 G 1 1.00 0.70044760000 1.0000000000 G 1 1.00 0.23952740000 1.0000000000 H 1 1.00 6.0092723096 1.0000000000 H 1 1.00 2.1631969278 1.0000000000 H 1 1.00 0.77870010000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Xe 0 S 3 1.00 90.463168175 0.22672393800E-01 55.822186110 -0.18152349840 34.446857120 0.98312521180 S 1 1.00 21.256871630 1.0000000000 S 1 1.00 13.117628985 1.0000000000 S 1 1.00 8.0949999600 1.0000000000 S 1 1.00 4.9955480200 1.0000000000 S 1 1.00 3.0828575550 1.0000000000 S 1 1.00 1.9025106650 1.0000000000 S 1 1.00 1.1740951450 1.0000000000 S 1 1.00 0.72457164500 1.0000000000 S 1 1.00 0.44715749000 1.0000000000 S 1 1.00 0.27595607000 1.0000000000 P 3 1.00 67.349685485 0.47818500000E-04 37.403734245 0.91692464400E-01 20.773154490 -0.99578737170 P 1 1.00 11.537114065 1.0000000000 P 1 1.00 6.4076431400 1.0000000000 P 1 1.00 3.5588115050 1.0000000000 P 1 1.00 1.9765888350 1.0000000000 P 1 1.00 1.0978210500 1.0000000000 P 1 1.00 0.60974702000 1.0000000000 P 1 1.00 0.33866476500 1.0000000000 P 1 1.00 0.18810124500 1.0000000000 P 1 1.00 0.10447531500 1.0000000000 D 2 1.00 42.159479205 0.38284697300E-01 23.142643700 0.99926687220 D 1 1.00 12.734943025 1.0000000000 D 1 1.00 7.0230228600 1.0000000000 D 1 1.00 3.8803429950 1.0000000000 D 1 1.00 2.1473870650 1.0000000000 D 1 1.00 1.1899242050 1.0000000000 D 1 1.00 0.66004146500 1.0000000000 D 1 1.00 0.36638678000 1.0000000000 D 1 1.00 0.20346904000 1.0000000000 D 1 1.00 0.11301096000 1.0000000000 F 2 1.00 27.512943620 0.52150940000E-03 13.891063210 0.99999986400 F 1 1.00 7.0136381700 1.0000000000 F 1 1.00 3.5412692900 1.0000000000 F 1 1.00 1.7528219500 1.0000000000 F 1 1.00 0.88504161000 1.0000000000 F 1 1.00 0.45586356500 1.0000000000 F 1 1.00 0.23017825000 1.0000000000 G 2 1.00 15.398602120 0.36144881600E-01 7.8528270950 0.99934656030 G 1 1.00 3.9650804000 1.0000000000 G 1 1.00 1.8302124650 1.0000000000 G 1 1.00 0.80551474000 1.0000000000 G 1 1.00 0.27545651000 1.0000000000 H 1 1.00 6.9106631560 1.0000000000 H 1 1.00 2.4876764670 1.0000000000 H 1 1.00 0.89550511500 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cs 0 S 1 1.00 4.9584535000 0.14849820060 S 1 1.00 2.9755412000 -0.98891267790 S 1 1.00 1.7960138000 1.0000000000 S 1 1.00 1.0896642000 1.0000000000 S 1 1.00 0.66408820000 1.0000000000 S 1 1.00 0.40627100000 1.0000000000 S 1 1.00 0.24932520000 1.0000000000 S 1 1.00 0.15338320000 1.0000000000 S 1 1.00 0.94525400000E-01 1.0000000000 S 1 1.00 0.58314400000E-01 1.0000000000 S 1 1.00 0.35987800000E-01 1.0000000000 P 2 1.00 6.5895312000 0.12309425200 3.5704708000 -0.99239498440 P 1 1.00 1.9457743000 1.0000000000 P 1 1.00 1.0656984000 1.0000000000 P 1 1.00 0.58617180000 1.0000000000 P 1 1.00 0.32354460000 1.0000000000 P 1 1.00 0.17907220000 1.0000000000 P 1 1.00 0.99304800000E-01 1.0000000000 P 1 1.00 0.55134400000E-01 1.0000000000 P 1 1.00 0.30622800000E-01 1.0000000000 D 2 1.00 3.7189918000 0.16355557570 2.0654526000 -0.83812552780 D 1 1.00 1.1471363000 0.52037983560 D 1 1.00 0.63712230000 1.0000000000 D 1 1.00 0.35386430000 1.0000000000 D 1 1.00 0.19654190000 1.0000000000 D 1 1.00 0.10916320000 1.0000000000 D 1 1.00 0.60631500000E-01 1.0000000000 F 2 1.00 1.6762353000 0.14877970350 0.83960780000 -0.53651085210 F 1 1.00 0.38623960000 -0.82168090180 F 1 1.00 0.20328130000 -0.12190652570 F 1 1.00 0.63022500000E-01 1.0000000000 G 1 1.00 0.87829850000 0.34702105310 G 1 1.00 0.39922660000 0.91282597700 H 1 1.00 0.41411400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ba 0 S 1 1.00 5.0222099000 1.0000000000 S 1 1.00 3.0993849000 1.0000000000 S 1 1.00 1.9127784000 1.0000000000 S 1 1.00 1.1804873000 1.0000000000 S 1 1.00 0.72855860000 1.0000000000 S 1 1.00 0.44964850000 1.0000000000 S 1 1.00 0.27751490000 1.0000000000 S 1 1.00 0.17127860000 1.0000000000 S 1 1.00 0.10571150000 1.0000000000 S 1 1.00 0.65244300000E-01 1.0000000000 S 1 1.00 0.40268400000E-01 1.0000000000 P 2 1.00 13.538157300 0.27419017000E-01 7.4438034000 -0.21458356970 P 1 1.00 4.1025548000 0.97632068970 P 1 1.00 2.2657055000 1.0000000000 P 1 1.00 1.2534489000 1.0000000000 P 1 1.00 0.69442900000 1.0000000000 P 1 1.00 0.38515030000 1.0000000000 P 1 1.00 0.21378480000 1.0000000000 P 1 1.00 0.11872170000 1.0000000000 P 1 1.00 0.65940500000E-01 1.0000000000 D 2 1.00 11.599879300 0.12584482360 4.7899780000 -0.99204993840 D 1 1.00 2.1032464000 1.0000000000 D 1 1.00 0.97400630000 1.0000000000 D 1 1.00 0.47108870000 1.0000000000 D 1 1.00 0.23531090000 1.0000000000 D 1 1.00 0.11989540000 1.0000000000 D 1 1.00 0.61499900000E-01 1.0000000000 F 2 1.00 1.8926723000 0.24086326220 0.95562330000 -0.53245901660 F 1 1.00 0.48728880000 -0.81146305190 F 1 1.00 0.24604450000 1.0000000000 F 1 1.00 0.13057200000 1.0000000000 G 1 1.00 1.0831155000 0.21588790370 G 1 1.00 0.49232520000 0.97641815480 H 1 1.00 0.49892470000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** La 0 S 3 1.00 14.412945500 0.15761026100E-01 8.8938089000 -0.12920718100 5.4882079000 0.99149235720 S 1 1.00 3.3867279000 1.0000000000 S 1 1.00 2.0899519000 1.0000000000 S 1 1.00 1.2897270000 1.0000000000 S 1 1.00 0.79591020000 1.0000000000 S 1 1.00 0.49117290000 1.0000000000 S 1 1.00 0.30311540000 1.0000000000 S 1 1.00 0.18706140000 1.0000000000 S 1 1.00 0.11544160000 1.0000000000 S 1 1.00 0.71242900000E-01 1.0000000000 S 1 1.00 0.43966400000E-01 1.0000000000 P 4 1.00 45.102144800 0.37455417000E-02 25.048203700 -0.18748898100E-01 13.911183400 0.68446798500E-01 7.7260730000 -0.25732760020 P 1 1.00 4.2910141000 0.96370742020 P 1 1.00 2.3832336000 1.0000000000 P 1 1.00 1.3236646000 1.0000000000 P 1 1.00 0.73517910000 1.0000000000 P 1 1.00 0.40833000000 1.0000000000 P 1 1.00 0.22679400000 1.0000000000 P 1 1.00 0.12596600000 1.0000000000 P 1 1.00 0.69964100000E-01 1.0000000000 D 3 1.00 14.103506100 0.25368504700E-01 7.8326476000 -0.18086018130 4.3500934000 0.98318158740 D 1 1.00 2.4159953000 1.0000000000 D 1 1.00 1.3418380000 1.0000000000 D 1 1.00 0.74526310000 1.0000000000 D 1 1.00 0.41392690000 1.0000000000 D 1 1.00 0.22990110000 1.0000000000 D 1 1.00 0.12769120000 1.0000000000 D 1 1.00 0.70922300000E-01 1.0000000000 D 1 1.00 0.39391700000E-01 1.0000000000 F 3 1.00 13.339060300 0.14863837800E-01 7.3779832000 -0.47392330600E-01 3.9255167000 -0.43164343000E-02 F 1 1.00 1.9820205000 0.99875642760 F 1 1.00 1.0113864000 1.0000000000 F 1 1.00 0.50529940000 1.0000000000 F 1 1.00 0.26815260000 1.0000000000 F 1 1.00 0.13539750000 1.0000000000 F 1 1.00 0.71853300000E-01 1.0000000000 G 2 1.00 2.2683344000 0.11047265010 1.1047896000 -0.39724664020 G 1 1.00 0.53809880000 -0.91103836380 G 1 1.00 0.26209010000 1.0000000000 G 1 1.00 0.12765590000 1.0000000000 H 1 1.00 1.0590148831 1.0000000000 H 1 1.00 0.38594853010 1.0000000000 H 1 1.00 0.14065550000 1.0000000000 I 1 1.00 0.54912480000 1.0000000000 I 1 1.00 0.20012363630 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Hf 0 S 3 1.00 30.593534100 0.17226233300E-01 18.878378700 -0.91129807700E-01 11.649504600 -0.99569001960 S 1 1.00 7.1888133000 1.0000000000 S 1 1.00 4.4362213000 1.0000000000 S 1 1.00 2.7105245000 1.0000000000 S 1 1.00 1.6894331000 1.0000000000 S 1 1.00 1.0425846000 1.0000000000 S 1 1.00 0.64340580000 1.0000000000 S 1 1.00 0.39706460000 1.0000000000 S 1 1.00 0.24504130000 1.0000000000 S 1 1.00 0.15122320000 1.0000000000 S 1 1.00 0.94258200000E-01 1.0000000000 P 4 1.00 51.615952700 0.16844679800E-01 28.665752000 -0.30794120100E-01 15.920284600 -0.12290240540 8.8418993000 0.99179785120 P 1 1.00 4.9107372000 1.0000000000 P 1 1.00 2.7274284000 1.0000000000 P 1 1.00 1.5148329000 1.0000000000 P 1 1.00 0.84135620000 1.0000000000 P 1 1.00 0.46730250000 1.0000000000 P 1 1.00 0.25954840000 1.0000000000 P 1 1.00 0.14415840000 1.0000000000 P 1 1.00 0.80068600000E-01 1.0000000000 D 3 1.00 31.354989600 0.16648514600E-01 17.413583600 -0.18012848740 9.6711508000 0.98350218860 D 1 1.00 5.3712536000 1.0000000000 D 1 1.00 2.9831814000 1.0000000000 D 1 1.00 1.6568728000 1.0000000000 D 1 1.00 0.92024440000 1.0000000000 D 1 1.00 0.51111740000 1.0000000000 D 1 1.00 0.28388390000 1.0000000000 D 1 1.00 0.15767480000 1.0000000000 D 1 1.00 0.87575800000E-01 1.0000000000 F 3 1.00 16.564910300 0.48665869000E-02 8.7919531000 0.25523554500E-01 4.6664971000 -0.29358821980 F 1 1.00 2.4765712000 0.47727716750 F 1 1.00 1.2505765000 0.82785102960 F 1 1.00 0.60085250000 1.0000000000 F 1 1.00 0.31889140000 1.0000000000 F 1 1.00 0.16103230000 1.0000000000 F 1 1.00 0.85465500000E-01 1.0000000000 G 2 1.00 1.5792081000 0.70770606820 0.71210710000 0.70650698580 G 1 1.00 0.33899560000 1.0000000000 G 1 1.00 0.17817700000 1.0000000000 G 1 1.00 0.95554200000E-01 1.0000000000 H 1 1.00 1.3605079461 1.0000000000 H 1 1.00 0.66446351790 1.0000000000 H 1 1.00 0.32451980000 1.0000000000 I 1 1.00 0.88761101470 1.0000000000 I 1 1.00 0.34138902000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ta 0 S 3 1.00 29.633097600 0.10192172930 18.287475300 -0.53866869350 11.285951300 -0.83633007820 S 1 1.00 6.9651355000 1.0000000000 S 1 1.00 4.2986018000 1.0000000000 S 1 1.00 2.6529580000 1.0000000000 S 1 1.00 1.6373379000 1.0000000000 S 1 1.00 1.0105325000 1.0000000000 S 1 1.00 0.62368540000 1.0000000000 S 1 1.00 0.38493150000 1.0000000000 S 1 1.00 0.23757630000 1.0000000000 S 1 1.00 0.14663040000 1.0000000000 S 1 1.00 0.90499300000E-01 1.0000000000 P 4 1.00 51.126648600 0.14526364800E-01 28.394009000 -0.50093701600E-01 15.769365000 -0.69234649900E-01 8.7580806000 0.99623600070 P 1 1.00 4.8641848000 1.0000000000 P 1 1.00 2.7015732000 1.0000000000 P 1 1.00 1.5004727000 1.0000000000 P 1 1.00 0.83338040000 1.0000000000 P 1 1.00 0.46287260000 1.0000000000 P 1 1.00 0.25708800000 1.0000000000 P 1 1.00 0.14279180000 1.0000000000 P 1 1.00 0.79309500000E-01 1.0000000000 D 3 1.00 31.228929000 0.47648328000E-02 17.343573500 -0.12930576130 9.6322686000 0.99159332210 D 1 1.00 5.3496588000 1.0000000000 D 1 1.00 2.9711877000 1.0000000000 D 1 1.00 1.6502115000 1.0000000000 D 1 1.00 0.91654460000 1.0000000000 D 1 1.00 0.50906250000 1.0000000000 D 1 1.00 0.28274250000 1.0000000000 D 1 1.00 0.15704090000 1.0000000000 D 1 1.00 0.87223700000E-01 1.0000000000 F 3 1.00 16.518277900 0.32302230700E-01 8.7663617000 0.46528942200E-01 4.6524677000 -0.99839452290 F 1 1.00 2.4688888000 1.0000000000 F 1 1.00 1.2465776000 1.0000000000 F 1 1.00 0.59887380000 1.0000000000 F 1 1.00 0.31781080000 1.0000000000 F 1 1.00 0.16047120000 1.0000000000 F 1 1.00 0.85159600000E-01 1.0000000000 G 2 1.00 4.3429090000 0.82908374500E-01 1.9487777000 -0.64602375550 G 1 1.00 0.88841830000 -0.75880136320 G 1 1.00 0.40893070000 1.0000000000 G 1 1.00 0.18883530000 1.0000000000 H 1 1.00 1.8596238124 1.0000000000 H 1 1.00 0.92087561030 1.0000000000 H 1 1.00 0.45601260000 1.0000000000 I 1 1.00 1.4787172884 1.0000000000 I 1 1.00 0.57932150000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** W 0 S 3 1.00 33.394548700 0.11902686000E-01 20.606803300 -0.86291958300E-01 12.716084000 0.99619878740 S 1 1.00 7.8469907000 1.0000000000 S 1 1.00 4.8423829000 1.0000000000 S 1 1.00 2.9882755000 1.0000000000 S 1 1.00 1.8441104000 1.0000000000 S 1 1.00 1.1380393000 1.0000000000 S 1 1.00 0.70231330000 1.0000000000 S 1 1.00 0.43341810000 1.0000000000 S 1 1.00 0.26747620000 1.0000000000 S 1 1.00 0.16506850000 1.0000000000 S 1 1.00 0.10186940000 1.0000000000 P 4 1.00 55.104566900 0.20664396000E-02 30.603210100 -0.16963790600E-01 16.996303300 0.18229537210 9.4395047000 -0.98309529390 P 1 1.00 5.2426436000 1.0000000000 P 1 1.00 2.9117696000 1.0000000000 P 1 1.00 1.6172172000 1.0000000000 P 1 1.00 0.89822170000 1.0000000000 P 1 1.00 0.49888650000 1.0000000000 P 1 1.00 0.27709080000 1.0000000000 P 1 1.00 0.15390180000 1.0000000000 P 1 1.00 0.85480200000E-01 1.0000000000 D 3 1.00 33.343423600 0.23043695500E-01 18.517897900 -0.18275642520 10.284464500 0.98288813050 D 1 1.00 5.7118815000 1.0000000000 D 1 1.00 3.1723653000 1.0000000000 D 1 1.00 1.7619464000 1.0000000000 D 1 1.00 0.97860340000 1.0000000000 D 1 1.00 0.54353090000 1.0000000000 D 1 1.00 0.30188690000 1.0000000000 D 1 1.00 0.16767400000 1.0000000000 D 1 1.00 0.93129600000E-01 1.0000000000 F 3 1.00 17.808496200 0.81000935000E-02 9.4510893000 0.11377197310 5.0158651000 -0.99347386810 F 1 1.00 2.6617301000 1.0000000000 F 1 1.00 1.3439460000 1.0000000000 F 1 1.00 0.64565090000 1.0000000000 F 1 1.00 0.34263450000 1.0000000000 F 1 1.00 0.17300540000 1.0000000000 F 1 1.00 0.91811200000E-01 1.0000000000 G 2 1.00 5.1525981000 0.86714712100E-01 2.1057046000 -0.66418892670 G 1 1.00 1.0293996000 -0.74251843640 G 1 1.00 0.50795040000 1.0000000000 G 1 1.00 0.24264920000 1.0000000000 H 1 1.00 2.5216016387 1.0000000000 H 1 1.00 1.2315342315 1.0000000000 H 1 1.00 0.60147350000 1.0000000000 I 1 1.00 1.8799249398 1.0000000000 I 1 1.00 0.72304810000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Re 0 S 3 1.00 35.144314100 0.14774567200E-01 21.687272700 -0.12067677490 13.383199600 0.99258190000 S 1 1.00 8.2588509000 1.0000000000 S 1 1.00 5.0966341000 1.0000000000 S 1 1.00 3.1452196000 1.0000000000 S 1 1.00 1.9409827000 1.0000000000 S 1 1.00 1.1978296000 1.0000000000 S 1 1.00 0.73921480000 1.0000000000 S 1 1.00 0.45619230000 1.0000000000 S 1 1.00 0.28153120000 1.0000000000 S 1 1.00 0.17374240000 1.0000000000 S 1 1.00 0.10722230000 1.0000000000 P 4 1.00 57.807965700 0.30219040000E-02 32.104586300 -0.23903891400E-01 17.830132300 0.18682811870 9.9026015000 -0.98209710630 P 1 1.00 5.4998447000 1.0000000000 P 1 1.00 3.0546193000 1.0000000000 P 1 1.00 1.6965570000 1.0000000000 P 1 1.00 0.94228800000 1.0000000000 P 1 1.00 0.52336160000 1.0000000000 P 1 1.00 0.29068470000 1.0000000000 P 1 1.00 0.16145210000 1.0000000000 P 1 1.00 0.89673800000E-01 1.0000000000 D 3 1.00 34.724939400 0.24082314800E-01 19.285148700 -0.18384525100 10.710580000 0.98266014770 D 1 1.00 5.9485415000 1.0000000000 D 1 1.00 3.3038057000 1.0000000000 D 1 1.00 1.8349490000 1.0000000000 D 1 1.00 1.0191498000 1.0000000000 D 1 1.00 0.56605100000 1.0000000000 D 1 1.00 0.31439490000 1.0000000000 D 1 1.00 0.17462120000 1.0000000000 D 1 1.00 0.96988200000E-01 1.0000000000 F 3 1.00 18.833300300 0.11086000920 9.9949598000 -0.63927466200E-01 5.3045071000 -0.99177786700 F 1 1.00 2.8149014000 1.0000000000 F 1 1.00 1.4212844000 1.0000000000 F 1 1.00 0.68280540000 1.0000000000 F 1 1.00 0.36235170000 1.0000000000 F 1 1.00 0.18296110000 1.0000000000 F 1 1.00 0.97094600000E-01 1.0000000000 G 2 1.00 5.0062556000 0.12338054120 2.3814167000 -0.65763010790 G 1 1.00 1.1688655000 -0.74316881210 G 1 1.00 0.58488060000 1.0000000000 G 1 1.00 0.29457600000 1.0000000000 H 1 1.00 2.1916911287 1.0000000000 H 1 1.00 1.2247091635 1.0000000000 H 1 1.00 0.68436310000 1.0000000000 I 1 1.00 1.8285541176 1.0000000000 I 1 1.00 0.84161340000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Os 0 S 3 1.00 36.510781600 0.14787022300E-01 22.530508800 -0.12063105280 13.903559900 0.99258727230 S 1 1.00 8.5799683000 1.0000000000 S 1 1.00 5.2947995000 1.0000000000 S 1 1.00 3.2675108000 1.0000000000 S 1 1.00 2.0164512000 1.0000000000 S 1 1.00 1.2444032000 1.0000000000 S 1 1.00 0.76795670000 1.0000000000 S 1 1.00 0.47392980000 1.0000000000 S 1 1.00 0.29247760000 1.0000000000 S 1 1.00 0.18049780000 1.0000000000 S 1 1.00 0.11139130000 1.0000000000 P 4 1.00 59.611367400 0.50363795000E-02 33.106134500 -0.27353217000E-01 18.386368600 0.18651280840 10.211527200 -0.98205876030 P 1 1.00 5.6714202000 1.0000000000 P 1 1.00 3.1499125000 1.0000000000 P 1 1.00 1.7494835000 1.0000000000 P 1 1.00 0.97168400000 1.0000000000 P 1 1.00 0.53968860000 1.0000000000 P 1 1.00 0.29975300000 1.0000000000 P 1 1.00 0.16648880000 1.0000000000 P 1 1.00 0.92471300000E-01 1.0000000000 D 3 1.00 35.699420300 0.23164692400E-01 19.826345000 -0.18161346660 11.011149500 0.98309711920 D 1 1.00 6.1154745000 1.0000000000 D 1 1.00 3.3965199000 1.0000000000 D 1 1.00 1.8864429000 1.0000000000 D 1 1.00 1.0477500000 1.0000000000 D 1 1.00 0.58193600000 1.0000000000 D 1 1.00 0.32321780000 1.0000000000 D 1 1.00 0.17952160000 1.0000000000 D 1 1.00 0.99710000000E-01 1.0000000000 F 3 1.00 19.413960300 0.63319519000E-02 10.303120000 0.11419883820 5.4680533000 -0.99343773420 F 1 1.00 2.9016892000 1.0000000000 F 1 1.00 1.4651048000 1.0000000000 F 1 1.00 0.70385740000 1.0000000000 F 1 1.00 0.37352350000 1.0000000000 F 1 1.00 0.18860210000 1.0000000000 F 1 1.00 0.10008820000 1.0000000000 G 2 1.00 5.5782741000 0.11070702400 2.4760410000 -0.68366451210 G 1 1.00 1.2329254000 -0.72135067040 G 1 1.00 0.61411360000 1.0000000000 G 1 1.00 0.29772260000 1.0000000000 H 1 1.00 3.1694449728 1.0000000000 H 1 1.00 1.5479366932 1.0000000000 H 1 1.00 0.75600240000 1.0000000000 I 1 1.00 2.4223969339 1.0000000000 I 1 1.00 0.93169110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ir 0 S 3 1.00 37.172428900 0.12195756700E-01 22.938806000 -0.94558983400E-01 14.155519800 0.99544455500 S 1 1.00 8.7354542000 1.0000000000 S 1 1.00 5.3907517000 1.0000000000 S 1 1.00 3.3267245000 1.0000000000 S 1 1.00 2.0529933000 1.0000000000 S 1 1.00 1.2669542000 1.0000000000 S 1 1.00 0.78187350000 1.0000000000 S 1 1.00 0.48251830000 1.0000000000 S 1 1.00 0.29777780000 1.0000000000 S 1 1.00 0.18376870000 1.0000000000 S 1 1.00 0.11340990000 1.0000000000 P 4 1.00 60.359740800 0.46555177000E-02 33.521755700 -0.22843712000E-01 18.617194900 0.18096233260 10.339724800 -0.98321367220 P 1 1.00 5.7426204000 1.0000000000 P 1 1.00 3.1894572000 1.0000000000 P 1 1.00 1.7714469000 1.0000000000 P 1 1.00 0.98388270000 1.0000000000 P 1 1.00 0.54646390000 1.0000000000 P 1 1.00 0.30351620000 1.0000000000 P 1 1.00 0.16857900000 1.0000000000 P 1 1.00 0.93632200000E-01 1.0000000000 D 3 1.00 36.132100200 0.11630779700E-01 20.066641900 -0.13654210540 11.144605500 0.99056598890 D 1 1.00 6.1895946000 1.0000000000 D 1 1.00 3.4376860000 1.0000000000 D 1 1.00 1.9093068000 1.0000000000 D 1 1.00 1.0604488000 1.0000000000 D 1 1.00 0.58898910000 1.0000000000 D 1 1.00 0.32713520000 1.0000000000 D 1 1.00 0.18169740000 1.0000000000 D 1 1.00 0.10091850000 1.0000000000 F 3 1.00 19.778720800 0.22434415900E-01 10.496700800 0.61531496500E-01 5.5707902000 -0.99785298110 F 1 1.00 2.9562078000 1.0000000000 F 1 1.00 1.4926320000 1.0000000000 F 1 1.00 0.71708190000 1.0000000000 F 1 1.00 0.38054150000 1.0000000000 F 1 1.00 0.19214570000 1.0000000000 F 1 1.00 0.10196870000 1.0000000000 G 2 1.00 5.6091452000 0.13077669540 2.6115038000 -0.71418799630 G 1 1.00 1.2631555000 -0.68762850570 G 1 1.00 0.62557380000 1.0000000000 G 1 1.00 0.31230100000 1.0000000000 H 1 1.00 3.1459108746 1.0000000000 H 1 1.00 1.5461882686 1.0000000000 H 1 1.00 0.75993830000 1.0000000000 I 1 1.00 2.4727146297 1.0000000000 I 1 1.00 0.95909570000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pt 0 S 3 1.00 37.536864300 0.10968273000E-01 23.162905600 -0.58723186300E-01 14.293408300 0.99821404740 S 1 1.00 8.8203445000 1.0000000000 S 1 1.00 5.4430402000 1.0000000000 S 1 1.00 3.3589462000 1.0000000000 S 1 1.00 2.0728570000 1.0000000000 S 1 1.00 1.2792036000 1.0000000000 S 1 1.00 0.78942940000 1.0000000000 S 1 1.00 0.48718010000 1.0000000000 S 1 1.00 0.30065440000 1.0000000000 S 1 1.00 0.18554390000 1.0000000000 S 1 1.00 0.11450550000 1.0000000000 P 4 1.00 61.770634500 0.48400079000E-02 34.305318300 -0.21847071400E-01 19.052367100 0.17893363140 10.581413300 -0.98360664660 P 1 1.00 5.8768527000 1.0000000000 P 1 1.00 3.2640099000 1.0000000000 P 1 1.00 1.8128540000 1.0000000000 P 1 1.00 1.0068807000 1.0000000000 P 1 1.00 0.55923740000 1.0000000000 P 1 1.00 0.31061080000 1.0000000000 P 1 1.00 0.17251950000 1.0000000000 P 1 1.00 0.95820900000E-01 1.0000000000 D 3 1.00 36.890320200 0.75488002600E-01 20.487733700 -0.43530185200E-01 11.378471300 -0.99619610740 D 1 1.00 6.3194811000 1.0000000000 D 1 1.00 3.5098247000 1.0000000000 D 1 1.00 1.9493729000 1.0000000000 D 1 1.00 1.0827020000 1.0000000000 D 1 1.00 0.60134880000 1.0000000000 D 1 1.00 0.33400000000 1.0000000000 D 1 1.00 0.18551030000 1.0000000000 D 1 1.00 0.10303620000 1.0000000000 F 3 1.00 21.397061500 0.34842578800E-01 11.355565200 0.19886101100E-01 5.7333987000 -0.99919494480 F 1 1.00 3.0424980000 1.0000000000 F 1 1.00 1.5362012000 1.0000000000 F 1 1.00 0.73801310000 1.0000000000 F 1 1.00 0.39164930000 1.0000000000 F 1 1.00 0.19775430000 1.0000000000 F 1 1.00 0.10494510000 1.0000000000 G 2 1.00 5.9481858000 0.17978900790 2.7933827000 -0.98370519600 G 1 1.00 1.3601524000 1.0000000000 G 1 1.00 0.67725420000 1.0000000000 G 1 1.00 0.33978200000 1.0000000000 H 1 1.00 3.1337507398 1.0000000000 H 1 1.00 1.5978314912 1.0000000000 H 1 1.00 0.81469960000 1.0000000000 I 1 1.00 2.5751285949 1.0000000000 I 1 1.00 1.0489488000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Au 0 S 1 1.00 13.230152900 1.0000000000 S 1 1.00 8.1639420000 1.0000000000 S 1 1.00 5.0378203000 1.0000000000 S 1 1.00 3.1087974000 1.0000000000 S 1 1.00 1.9184409000 1.0000000000 S 1 1.00 1.1838861000 1.0000000000 S 1 1.00 0.73059420000 1.0000000000 S 1 1.00 0.45086500000 1.0000000000 S 1 1.00 0.27824040000 1.0000000000 S 1 1.00 0.17171030000 1.0000000000 S 1 1.00 0.10596790000 1.0000000000 S 1 1.00 0.65396400000E-01 1.0000000000 S 1 1.00 0.40358300000E-01 1.0000000000 P 2 1.00 61.637200200 0.27129222000E-01 34.231213400 -0.11831795020 P 1 1.00 19.011211000 0.99260509170 P 1 1.00 10.558555700 1.0000000000 P 1 1.00 5.8641578000 1.0000000000 P 1 1.00 3.2569592000 1.0000000000 P 1 1.00 1.8089380000 1.0000000000 P 1 1.00 1.0047057000 1.0000000000 P 1 1.00 0.55802940000 1.0000000000 P 1 1.00 0.30993980000 1.0000000000 P 1 1.00 0.17214680000 1.0000000000 P 1 1.00 0.95613900000E-01 1.0000000000 D 2 1.00 36.817109800 0.47511464000E-02 20.447074900 0.48807605200E-01 D 1 1.00 11.355890200 -0.99879689840 D 1 1.00 6.3069398000 1.0000000000 D 1 1.00 3.5028593000 1.0000000000 D 1 1.00 1.9455043000 1.0000000000 D 1 1.00 1.0805533000 1.0000000000 D 1 1.00 0.60015540000 1.0000000000 D 1 1.00 0.33333720000 1.0000000000 D 1 1.00 0.18514210000 1.0000000000 D 1 1.00 0.10283180000 1.0000000000 F 2 1.00 14.548461700 0.12911770210 7.0261891000 -0.99162927500 F 1 1.00 2.8725676000 1.0000000000 F 1 1.00 1.4675241000 1.0000000000 F 1 1.00 0.68239860000 1.0000000000 F 1 1.00 0.37375580000 1.0000000000 F 1 1.00 0.18802120000 1.0000000000 F 1 1.00 0.99687300000E-01 1.0000000000 F 1 1.00 0.52909000000E-01 1.0000000000 G 2 1.00 6.2889648000 0.17618808160 2.9566811000 -0.98435652070 G 1 1.00 1.4449248000 1.0000000000 G 1 1.00 0.72326410000 1.0000000000 G 1 1.00 0.36498510000 1.0000000000 H 1 1.00 3.3686637327 1.0000000000 H 1 1.00 1.6452339487 1.0000000000 H 1 1.00 0.80352180000 1.0000000000 I 1 1.00 2.6958915368 1.0000000000 I 1 1.00 1.0368814000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Hg 0 S 1 1.00 31.910995500 0.12960076520 S 1 1.00 19.691345800 -0.99156625680 S 1 1.00 12.151171900 1.0000000000 S 1 1.00 7.4983880000 1.0000000000 S 1 1.00 4.6272600000 1.0000000000 S 1 1.00 2.8555213000 1.0000000000 S 1 1.00 1.7621858000 1.0000000000 S 1 1.00 1.0874819000 1.0000000000 S 1 1.00 0.67111300000 1.0000000000 S 1 1.00 0.41416350000 1.0000000000 S 1 1.00 0.25559360000 1.0000000000 S 1 1.00 0.15773540000 1.0000000000 S 1 1.00 0.97343900000E-01 1.0000000000 P 2 1.00 53.255448900 0.19274532060 29.576272600 -0.98124881730 P 1 1.00 16.425966400 1.0000000000 P 1 1.00 9.1227477000 1.0000000000 P 1 1.00 5.0667187000 1.0000000000 P 1 1.00 2.8140607000 1.0000000000 P 1 1.00 1.5629490000 1.0000000000 P 1 1.00 0.86808050000 1.0000000000 P 1 1.00 0.48214560000 1.0000000000 P 1 1.00 0.26779260000 1.0000000000 P 1 1.00 0.14873740000 1.0000000000 P 1 1.00 0.82611800000E-01 1.0000000000 D 2 1.00 32.314648200 0.26442060890 17.946548100 -0.96440745620 D 1 1.00 9.9671484000 1.0000000000 D 1 1.00 5.5356475000 1.0000000000 D 1 1.00 3.0744854000 1.0000000000 D 1 1.00 1.7075835000 1.0000000000 D 1 1.00 0.94840960000 1.0000000000 D 1 1.00 0.52676080000 1.0000000000 D 1 1.00 0.29257250000 1.0000000000 D 1 1.00 0.16250060000 1.0000000000 D 1 1.00 0.90256200000E-01 1.0000000000 F 2 1.00 18.627385400 0.27625354340 9.8856794000 -0.95418712640 F 1 1.00 5.2458607000 -0.11493871180 F 1 1.00 2.6486713000 1.0000000000 F 1 1.00 1.2105380000 1.0000000000 F 1 1.00 0.64248330000 1.0000000000 F 1 1.00 0.34095350000 1.0000000000 F 1 1.00 0.17215660000 1.0000000000 F 1 1.00 0.91360800000E-01 1.0000000000 G 2 1.00 6.9765145000 0.16449307070 3.1683298000 -0.98637823870 G 1 1.00 1.5901994000 1.0000000000 G 1 1.00 0.76276640000 1.0000000000 G 1 1.00 0.38491930000 1.0000000000 H 1 1.00 2.6352855245 1.0000000000 H 1 1.00 1.3221263529 1.0000000000 H 1 1.00 0.66331260000 1.0000000000 I 1 1.00 1.9536445792 1.0000000000 I 1 1.00 0.77882390000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Tl 0 S 3 1.00 76.399613500 0.52221360000E-02 47.143641400 -0.33024818400E-01 29.091232500 0.17927136640 S 1 1.00 17.951783000 -0.98323133990 S 1 1.00 11.077939000 1.0000000000 S 1 1.00 6.8362147000 1.0000000000 S 1 1.00 4.2186860000 1.0000000000 S 1 1.00 2.6034121000 1.0000000000 S 1 1.00 1.6066168000 1.0000000000 S 1 1.00 0.99148190000 1.0000000000 S 1 1.00 0.61187090000 1.0000000000 S 1 1.00 0.37760420000 1.0000000000 S 1 1.00 0.23303180000 1.0000000000 S 1 1.00 0.14381180000 1.0000000000 S 1 1.00 0.88751100000E-01 1.0000000000 P 3 1.00 159.82937290 0.18902180800E-01 88.763109600 -0.86177771100E-01 49.296465700 0.28716978350 P 1 1.00 27.378256200 -0.95380795490 P 1 1.00 15.205540600 1.0000000000 P 1 1.00 8.4450726000 1.0000000000 P 1 1.00 4.6903982000 1.0000000000 P 1 1.00 2.6050748000 1.0000000000 P 1 1.00 1.4468857000 1.0000000000 P 1 1.00 0.80362070000 1.0000000000 P 1 1.00 0.44634450000 1.0000000000 P 1 1.00 0.24790820000 1.0000000000 P 1 1.00 0.13769330000 1.0000000000 P 1 1.00 0.76477700000E-01 1.0000000000 D 2 1.00 53.736134400 0.62604860200E-01 29.843229000 -0.28226931720 D 1 1.00 16.574227700 0.95729027160 D 1 1.00 9.2050899000 1.0000000000 D 1 1.00 5.1124511000 1.0000000000 D 1 1.00 2.8394605000 1.0000000000 D 1 1.00 1.5770563000 1.0000000000 D 1 1.00 0.87591580000 1.0000000000 D 1 1.00 0.48649740000 1.0000000000 D 1 1.00 0.27020970000 1.0000000000 D 1 1.00 0.15007990000 1.0000000000 D 1 1.00 0.83357500000E-01 1.0000000000 F 2 1.00 31.808719000 0.35876586500E-01 17.305618300 -0.18978174000 F 1 1.00 7.9995396000 0.98117060790 F 1 1.00 3.0279438000 1.0000000000 F 1 1.00 1.4906224000 1.0000000000 F 1 1.00 0.59551450000 1.0000000000 F 1 1.00 0.32453770000 1.0000000000 F 1 1.00 0.15688840000 1.0000000000 F 1 1.00 0.85632800000E-01 1.0000000000 G 2 1.00 13.973097800 0.52150940000E-03 6.7307257000 0.99999986400 G 1 1.00 3.2191537000 1.0000000000 G 1 1.00 1.6106843000 1.0000000000 G 1 1.00 0.80386120000 1.0000000000 G 1 1.00 0.40486590000 1.0000000000 H 1 1.00 3.1384161652 1.0000000000 H 1 1.00 1.4106202088 1.0000000000 H 1 1.00 0.63402980000 0.82277967960 I 1 1.00 0.72111440000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pb 0 S 3 1.00 46.352277000 0.19460829500E-01 28.602436900 -0.15767708440 17.649891200 0.98729894820 S 1 1.00 10.891495100 1.0000000000 S 1 1.00 6.7210771000 1.0000000000 S 1 1.00 4.1475879000 1.0000000000 S 1 1.00 2.5595116000 1.0000000000 S 1 1.00 1.5795117000 1.0000000000 S 1 1.00 0.97474770000 1.0000000000 S 1 1.00 0.60154030000 1.0000000000 S 1 1.00 0.37122710000 1.0000000000 S 1 1.00 0.22909560000 1.0000000000 S 1 1.00 0.14138230000 1.0000000000 S 1 1.00 0.87251800000E-01 1.0000000000 S 1 1.00 0.53846000000E-01 1.0000000000 P 3 1.00 167.18246030 0.19807796900E-01 92.846732600 -0.89847720100E-01 51.564391900 0.29620229740 P 1 1.00 28.637816300 -0.95068356320 P 1 1.00 15.905084500 1.0000000000 P 1 1.00 8.8335954000 1.0000000000 P 1 1.00 4.9061840000 1.0000000000 P 1 1.00 2.7249235000 1.0000000000 P 1 1.00 1.5134509000 1.0000000000 P 1 1.00 0.84059190000 1.0000000000 P 1 1.00 0.46687900000 1.0000000000 P 1 1.00 0.25931350000 1.0000000000 P 1 1.00 0.14402790000 1.0000000000 P 1 1.00 0.79996100000E-01 1.0000000000 D 2 1.00 56.232933500 0.63584737400E-01 31.229866700 -0.28359555580 D 1 1.00 17.344333700 0.95683360200 D 1 1.00 9.6327958000 1.0000000000 D 1 1.00 5.3499963000 1.0000000000 D 1 1.00 2.9713934000 1.0000000000 D 1 1.00 1.6503327000 1.0000000000 D 1 1.00 0.91661450000 1.0000000000 D 1 1.00 0.50910210000 1.0000000000 D 1 1.00 0.28276470000 1.0000000000 D 1 1.00 0.15705320000 1.0000000000 D 1 1.00 0.87230600000E-01 1.0000000000 F 2 1.00 37.224147600 0.40010970000E-01 20.053205500 -0.18288898970 F 1 1.00 8.5253124000 0.98231906210 F 1 1.00 3.1458547000 1.0000000000 F 1 1.00 1.5224318000 1.0000000000 F 1 1.00 0.60528110000 1.0000000000 F 1 1.00 0.33426020000 1.0000000000 F 1 1.00 0.16329660000 1.0000000000 F 1 1.00 0.81753500000E-01 1.0000000000 G 2 1.00 14.518470600 0.52150940000E-03 7.0936690000 0.99999986400 G 1 1.00 3.5422304000 1.0000000000 G 1 1.00 1.7967609000 1.0000000000 G 1 1.00 0.85817140000 1.0000000000 G 1 1.00 0.43221930000 1.0000000000 H 1 1.00 3.0126013886 1.0000000000 H 1 1.00 1.4005222553 1.0000000000 H 1 1.00 0.65108600000 0.72884531890 I 1 1.00 0.78087970000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Bi 0 S 3 1.00 82.611653500 0.51569557000E-02 50.976883100 -0.33468765400E-01 31.456635900 0.17967003040 S 1 1.00 19.411439500 -0.98314389980 S 1 1.00 11.978684400 1.0000000000 S 1 1.00 7.3920661000 1.0000000000 S 1 1.00 4.5617066000 1.0000000000 S 1 1.00 2.8150952000 1.0000000000 S 1 1.00 1.7372506000 1.0000000000 S 1 1.00 1.0720991000 1.0000000000 S 1 1.00 0.66162200000 1.0000000000 S 1 1.00 0.40830710000 1.0000000000 S 1 1.00 0.25197960000 1.0000000000 S 1 1.00 0.15550510000 1.0000000000 S 1 1.00 0.95967500000E-01 1.0000000000 P 3 1.00 169.87460350 0.18798473700E-01 94.341845800 -0.85452766100E-01 52.394734600 0.28423510220 P 1 1.00 29.098971800 -0.95475381580 P 1 1.00 16.161204500 1.0000000000 P 1 1.00 8.9758430000 1.0000000000 P 1 1.00 4.9851884000 1.0000000000 P 1 1.00 2.7688030000 1.0000000000 P 1 1.00 1.5378220000 1.0000000000 P 1 1.00 0.85412800000 1.0000000000 P 1 1.00 0.47439720000 1.0000000000 P 1 1.00 0.26348920000 1.0000000000 P 1 1.00 0.14634720000 1.0000000000 P 1 1.00 0.81284300000E-01 1.0000000000 D 2 1.00 57.016346900 0.21311128760 31.664948000 -0.97702793160 D 1 1.00 17.585967600 1.0000000000 D 1 1.00 9.7669958000 1.0000000000 D 1 1.00 5.4245302000 1.0000000000 D 1 1.00 3.0127896000 1.0000000000 D 1 1.00 1.6733244000 1.0000000000 D 1 1.00 0.92938430000 1.0000000000 D 1 1.00 0.51619470000 1.0000000000 D 1 1.00 0.28670410000 1.0000000000 D 1 1.00 0.15924120000 1.0000000000 D 1 1.00 0.88445800000E-01 1.0000000000 F 2 1.00 79.419430300 0.31421868700E-01 34.382139800 -0.75029509300E-01 F 1 1.00 16.050370400 0.59051531000E-02 F 1 1.00 7.6116421000 0.99666863500 F 1 1.00 3.4730667000 1.0000000000 F 1 1.00 1.6906521000 1.0000000000 F 1 1.00 0.73148620000 1.0000000000 F 1 1.00 0.37659470000 1.0000000000 F 1 1.00 0.18159290000 1.0000000000 G 2 1.00 15.061420100 0.52150940000E-03 7.4277684000 0.99999986400 G 1 1.00 3.7475666000 1.0000000000 G 1 1.00 1.9054975000 1.0000000000 G 1 1.00 0.90612830000 1.0000000000 G 1 1.00 0.45637290000 1.0000000000 H 1 1.00 3.0414078546 1.0000000000 H 1 1.00 1.3914762540 1.0000000000 H 1 1.00 0.63661510000 1.0000000000 I 1 1.00 0.78842250000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Po 0 S 3 1.00 85.797663800 0.51330457000E-02 52.942863300 -0.33503231200E-01 32.669796000 0.17972202110 S 1 1.00 20.160063300 -0.98313334830 S 1 1.00 12.440655600 1.0000000000 S 1 1.00 7.6771494000 1.0000000000 S 1 1.00 4.7376339000 1.0000000000 S 1 1.00 2.9236624000 1.0000000000 S 1 1.00 1.8042496000 1.0000000000 S 1 1.00 1.1134458000 1.0000000000 S 1 1.00 0.68713820000 1.0000000000 S 1 1.00 0.42405390000 1.0000000000 S 1 1.00 0.26169740000 1.0000000000 S 1 1.00 0.16150230000 1.0000000000 S 1 1.00 0.99668600000E-01 1.0000000000 P 3 1.00 175.18933760 0.18740958300E-01 97.293445500 -0.85021505500E-01 54.033967800 0.28262848220 P 1 1.00 30.009368600 -0.95527025560 P 1 1.00 16.666827500 1.0000000000 P 1 1.00 9.2566632000 1.0000000000 P 1 1.00 5.1411561000 1.0000000000 P 1 1.00 2.8554284000 1.0000000000 P 1 1.00 1.5859346000 1.0000000000 P 1 1.00 0.88085040000 1.0000000000 P 1 1.00 0.48923930000 1.0000000000 P 1 1.00 0.27173280000 1.0000000000 P 1 1.00 0.15092590000 1.0000000000 P 1 1.00 0.83827400000E-01 1.0000000000 D 2 1.00 58.645340300 0.21163926420 32.569635800 -0.97734785100 D 1 1.00 18.088409900 1.0000000000 D 1 1.00 10.046045100 1.0000000000 D 1 1.00 5.5795125000 1.0000000000 D 1 1.00 3.0988669000 1.0000000000 D 1 1.00 1.7211324000 1.0000000000 D 1 1.00 0.95593740000 1.0000000000 D 1 1.00 0.53094270000 1.0000000000 D 1 1.00 0.29489540000 1.0000000000 D 1 1.00 0.16379080000 1.0000000000 D 1 1.00 0.90972800000E-01 1.0000000000 F 2 1.00 95.189976500 0.22346781400E-01 40.129569300 -0.52084722600E-01 F 1 1.00 17.518241400 -0.35176552000E-02 F 1 1.00 7.8843224000 0.99838641270 F 1 1.00 3.6407116000 1.0000000000 F 1 1.00 1.7158572000 1.0000000000 F 1 1.00 0.82077990000 1.0000000000 F 1 1.00 0.39617690000 1.0000000000 F 1 1.00 0.19180730000 1.0000000000 G 2 1.00 14.728223700 0.19397231800E-01 7.0136318000 0.12119250730 G 1 1.00 3.8310885000 -0.99243948110 G 1 1.00 1.8967687000 1.0000000000 G 1 1.00 0.80467550000 1.0000000000 G 1 1.00 0.40373420000 1.0000000000 H 1 1.00 3.2615763081 1.0000000000 H 1 1.00 1.4463181188 1.0000000000 H 1 1.00 0.64135740000 1.0000000000 I 1 1.00 0.81029110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** At 0 S 3 1.00 88.559737500 0.53788190000E-02 54.647246400 -0.33840689000E-01 33.721530800 0.17912502090 S 1 1.00 20.809073800 -0.98322942540 S 1 1.00 12.841156100 1.0000000000 S 1 1.00 7.9242989000 1.0000000000 S 1 1.00 4.8901520000 1.0000000000 S 1 1.00 3.0177835000 1.0000000000 S 1 1.00 1.8623336000 1.0000000000 S 1 1.00 1.1492909000 1.0000000000 S 1 1.00 0.70925920000 1.0000000000 S 1 1.00 0.43770540000 1.0000000000 S 1 1.00 0.27012220000 1.0000000000 S 1 1.00 0.16670150000 1.0000000000 S 1 1.00 0.10287720000 1.0000000000 P 3 1.00 179.99041200 0.63288642500E-01 99.959778200 -0.28709249400 55.514771900 0.95580983860 P 1 1.00 30.831777200 1.0000000000 P 1 1.00 17.123582900 1.0000000000 P 1 1.00 9.5103426000 1.0000000000 P 1 1.00 5.2820498000 1.0000000000 P 1 1.00 2.9336816000 1.0000000000 P 1 1.00 1.6293973000 1.0000000000 P 1 1.00 0.90499020000 1.0000000000 P 1 1.00 0.50264690000 1.0000000000 P 1 1.00 0.27917960000 1.0000000000 P 1 1.00 0.15506200000 1.0000000000 P 1 1.00 0.86124600000E-01 1.0000000000 D 2 1.00 59.994624300 0.20913459900 33.322264100 -0.97788686440 D 1 1.00 18.508109700 1.0000000000 D 1 1.00 10.280031800 1.0000000000 D 1 1.00 5.7099343000 1.0000000000 D 1 1.00 3.1715493000 1.0000000000 D 1 1.00 1.7616310000 1.0000000000 D 1 1.00 0.97850030000 1.0000000000 D 1 1.00 0.54351180000 1.0000000000 D 1 1.00 0.30189670000 1.0000000000 D 1 1.00 0.16769060000 1.0000000000 D 1 1.00 0.93144900000E-01 1.0000000000 F 2 1.00 105.79379170 0.14029438700E-01 43.620255900 -0.32391783500E-01 F 1 1.00 18.739577900 -0.25226413300E-01 F 1 1.00 8.3468845000 0.99905834430 F 1 1.00 3.8332257000 1.0000000000 F 1 1.00 1.8039219000 1.0000000000 F 1 1.00 0.86419960000 1.0000000000 F 1 1.00 0.41852680000 1.0000000000 F 1 1.00 0.20343000000 1.0000000000 G 2 1.00 15.179119600 0.14428737400E-01 7.3207832000 0.10856794710 G 1 1.00 4.0281252000 -0.89015841550 G 1 1.00 2.0008879000 -0.44229267190 G 1 1.00 1.0013932000 1.0000000000 G 1 1.00 0.50243440000 1.0000000000 H 1 1.00 3.6184985407 1.0000000000 H 1 1.00 1.5692690550 1.0000000000 H 1 1.00 0.68056000000 1.0000000000 I 1 1.00 0.83031980000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rn 0 S 3 1.00 94.758919125 0.53788190000E-02 58.472553648 -0.33840689000E-01 36.082037956 0.17912502090 S 1 1.00 22.265708966 -0.98322942540 S 1 1.00 13.740037027 1.0000000000 S 1 1.00 8.4789998230 1.0000000000 S 1 1.00 5.2324626400 1.0000000000 S 1 1.00 3.2290283450 1.0000000000 S 1 1.00 1.9926969520 1.0000000000 S 1 1.00 1.2297412630 1.0000000000 S 1 1.00 0.75890734400 1.0000000000 S 1 1.00 0.46834477800 1.0000000000 S 1 1.00 0.28903075400 1.0000000000 S 1 1.00 0.17837060500 1.0000000000 S 1 1.00 0.11007860400 1.0000000000 P 3 1.00 192.58974084 0.63288642500E-01 106.95696267 -0.28709249400 59.400805933 0.95580983860 P 1 1.00 32.990001604 1.0000000000 P 1 1.00 18.322233703 1.0000000000 P 1 1.00 10.176066582 1.0000000000 P 1 1.00 5.6517932860 1.0000000000 P 1 1.00 3.1390393120 1.0000000000 P 1 1.00 1.7434551110 1.0000000000 P 1 1.00 0.96833951400 1.0000000000 P 1 1.00 0.53783218300 1.0000000000 P 1 1.00 0.29872217200 1.0000000000 P 1 1.00 0.16591634000 1.0000000000 P 1 1.00 0.92153322000E-01 1.0000000000 D 2 1.00 64.194248001 0.20913459900 35.654822587 -0.97788686440 D 1 1.00 19.803677379 1.0000000000 D 1 1.00 10.999634026 1.0000000000 D 1 1.00 6.1096297010 1.0000000000 D 1 1.00 3.3935577510 1.0000000000 D 1 1.00 1.8849451700 1.0000000000 D 1 1.00 1.0469953210 1.0000000000 D 1 1.00 0.58155762600 1.0000000000 D 1 1.00 0.32302946900 1.0000000000 D 1 1.00 0.17942894200 1.0000000000 D 1 1.00 0.99665043000E-01 1.0000000000 F 2 1.00 113.19935712 0.14029438700E-01 46.673673813 -0.32391783500E-01 F 1 1.00 20.051348353 -0.25226413300E-01 F 1 1.00 8.9311664150 0.99905834430 F 1 1.00 4.1015514990 1.0000000000 F 1 1.00 1.9301964330 1.0000000000 F 1 1.00 0.92469357200 1.0000000000 F 1 1.00 0.44782367600 1.0000000000 F 1 1.00 0.21767010000 1.0000000000 G 2 1.00 16.241657972 0.14428737400E-01 7.8332380240 0.10856794710 G 1 1.00 4.3100939640 -0.89015841550 G 1 1.00 2.1409500530 -0.44229267190 G 1 1.00 1.0714907240 1.0000000000 G 1 1.00 0.53760480800 1.0000000000 H 1 1.00 3.8717934385 1.0000000000 H 1 1.00 1.6791178889 1.0000000000 H 1 1.00 0.72819920000 1.0000000000 I 1 1.00 0.88844218600 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ce 0 S 6 1.00 794.08890830 -0.36875760000 489.99958560 1.6782299000 302.36255880 -4.0269060000 186.58026320 7.0630590000 115.13528860 -10.577246100 71.048668500 14.980293100 S 1 1.00 43.843765100 1.0000000000 S 1 1.00 27.056014600 1.0000000000 S 1 1.00 16.696427800 1.0000000000 S 1 1.00 10.303546500 1.0000000000 S 1 1.00 6.3584756000 1.0000000000 S 1 1.00 3.9239373000 1.0000000000 S 1 1.00 2.4215507000 1.0000000000 S 1 1.00 1.4944011000 1.0000000000 S 1 1.00 0.92223710000 1.0000000000 S 1 1.00 0.56914050000 1.0000000000 S 1 1.00 0.35123480000 1.0000000000 S 1 1.00 0.21675860000 1.0000000000 S 1 1.00 0.13376910000 1.0000000000 S 1 1.00 0.82553400000E-01 1.0000000000 P 3 1.00 271.36449920 0.56451661300E-01 150.70494130 -0.26946071050 83.696825700 0.96135536380 P 1 1.00 46.483300200 1.0000000000 P 1 1.00 25.816111600 1.0000000000 P 1 1.00 14.338048700 1.0000000000 P 1 1.00 7.9633179000 1.0000000000 P 1 1.00 4.4228507000 1.0000000000 P 1 1.00 2.4564853000 1.0000000000 P 1 1.00 1.3643605000 1.0000000000 P 1 1.00 0.75778610000 1.0000000000 P 1 1.00 0.42088760000 1.0000000000 P 1 1.00 0.23376910000 1.0000000000 P 1 1.00 0.12984010000 1.0000000000 P 1 1.00 0.72115900000E-01 1.0000000000 D 1 1.00 162.53232050 1.0000000000 D 1 1.00 90.264223200 1.0000000000 D 1 1.00 50.130140800 1.0000000000 D 1 1.00 27.841262400 1.0000000000 D 1 1.00 15.462688400 1.0000000000 D 1 1.00 8.5878911000 1.0000000000 D 1 1.00 4.7697197000 1.0000000000 D 1 1.00 2.6491304000 1.0000000000 D 1 1.00 1.4713546000 1.0000000000 D 1 1.00 0.81721110000 1.0000000000 D 1 1.00 0.45389290000 1.0000000000 D 1 1.00 0.25210070000 1.0000000000 D 1 1.00 0.14002180000 1.0000000000 D 1 1.00 0.77771000000E-01 1.0000000000 F 1 1.00 95.447237000 1.0000000000 F 1 1.00 53.074197300 1.0000000000 F 1 1.00 29.549700000 1.0000000000 F 1 1.00 16.493445200 1.0000000000 F 1 1.00 9.2519067000 1.0000000000 F 1 1.00 5.1384868000 1.0000000000 F 1 1.00 2.8539347000 1.0000000000 F 1 1.00 1.5577044000 1.0000000000 F 1 1.00 0.86733240000 1.0000000000 F 1 1.00 0.48413930000 1.0000000000 F 1 1.00 0.27158900000 1.0000000000 F 1 1.00 0.15084600000 1.0000000000 F 1 1.00 0.83783000000E-01 1.0000000000 G 1 1.00 17.733093000 1.0000000000 G 1 1.00 9.1553003000 1.0000000000 G 1 1.00 4.7269678000 1.0000000000 G 1 1.00 2.4406823000 1.0000000000 G 1 1.00 1.2602452000 1.0000000000 G 1 1.00 0.65074470000 1.0000000000 G 1 1.00 0.33602740000 1.0000000000 G 1 1.00 0.17351770000 1.0000000000 G 1 1.00 0.89601400000E-01 1.0000000000 H 2 1.00 21.402313400 0.22011634410 9.8739961000 0.97547362600 H 1 1.00 4.7697232000 1.0000000000 H 1 1.00 2.2647117000 1.0000000000 H 1 1.00 1.1130530000 1.0000000000 H 1 1.00 0.53769350000 1.0000000000 H 1 1.00 0.29794330000 1.0000000000 H 1 1.00 0.10885050000 1.0000000000 I 2 1.00 35.640088700 0.32304386110 14.216179300 0.94638399380 I 1 1.00 6.1961243000 1.0000000000 I 1 1.00 2.7908661000 1.0000000000 I 1 1.00 1.2548772000 1.0000000000 I 1 1.00 0.54837380000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pr 0 S 6 1.00 784.69005340 -0.33835290000 484.19993900 1.5459595000 298.78378850 -3.7223654000 184.37189480 6.5668622000 113.77254460 -9.9626177000 70.207734800 14.592353700 S 1 1.00 43.324829300 1.0000000000 S 1 1.00 26.735779000 1.0000000000 S 1 1.00 16.498808500 1.0000000000 S 1 1.00 10.181593500 1.0000000000 S 1 1.00 6.2832165000 1.0000000000 S 1 1.00 3.8774935000 1.0000000000 S 1 1.00 2.3928891000 1.0000000000 S 1 1.00 1.4767133000 1.0000000000 S 1 1.00 0.91132150000 1.0000000000 S 1 1.00 0.56240410000 1.0000000000 S 1 1.00 0.34707760000 1.0000000000 S 1 1.00 0.21419310000 1.0000000000 S 1 1.00 0.13218580000 1.0000000000 S 1 1.00 0.81576300000E-01 1.0000000000 P 3 1.00 269.42768290 0.56830353900E-01 149.62931140 -0.26706400480 83.099454400 0.96200162590 P 1 1.00 46.151533800 1.0000000000 P 1 1.00 25.631853600 1.0000000000 P 1 1.00 14.235713400 1.0000000000 P 1 1.00 7.9064812000 1.0000000000 P 1 1.00 4.3912834000 1.0000000000 P 1 1.00 2.4389525000 1.0000000000 P 1 1.00 1.3546226000 1.0000000000 P 1 1.00 0.75237760000 1.0000000000 P 1 1.00 0.41788360000 1.0000000000 P 1 1.00 0.23210060000 1.0000000000 P 1 1.00 0.12891340000 1.0000000000 P 1 1.00 0.71601100000E-01 1.0000000000 D 1 1.00 162.63930500 1.0000000000 D 1 1.00 90.323638200 1.0000000000 D 1 1.00 50.163138200 1.0000000000 D 1 1.00 27.859588500 1.0000000000 D 1 1.00 15.472866500 1.0000000000 D 1 1.00 8.5935439000 1.0000000000 D 1 1.00 4.7728593000 1.0000000000 D 1 1.00 2.6508742000 1.0000000000 D 1 1.00 1.4723231000 1.0000000000 D 1 1.00 0.81774900000 1.0000000000 D 1 1.00 0.45419170000 1.0000000000 D 1 1.00 0.25226670000 1.0000000000 D 1 1.00 0.14011400000 1.0000000000 D 1 1.00 0.77822200000E-01 1.0000000000 F 1 1.00 95.908102600 1.0000000000 F 1 1.00 53.330465300 1.0000000000 F 1 1.00 29.692380300 1.0000000000 F 1 1.00 16.573083500 1.0000000000 F 1 1.00 9.2965794000 1.0000000000 F 1 1.00 5.1632979000 1.0000000000 F 1 1.00 2.8677149000 1.0000000000 F 1 1.00 1.5652258000 1.0000000000 F 1 1.00 0.87152030000 1.0000000000 F 1 1.00 0.48647690000 1.0000000000 F 1 1.00 0.27290040000 1.0000000000 F 1 1.00 0.15157440000 1.0000000000 F 1 1.00 0.84187500000E-01 1.0000000000 G 1 1.00 32.972129100 1.0000000000 G 1 1.00 18.144533500 1.0000000000 G 1 1.00 9.5943324000 1.0000000000 G 1 1.00 5.0230820000 1.0000000000 G 1 1.00 2.5441028000 1.0000000000 G 1 1.00 1.3632576000 1.0000000000 G 1 1.00 0.72089150000 1.0000000000 G 1 1.00 0.37743550000 1.0000000000 G 1 1.00 0.18980100000 1.0000000000 H 2 1.00 24.344324900 0.22399797080 10.791969500 0.97458961060 H 1 1.00 5.2131586000 1.0000000000 H 1 1.00 2.4560068000 1.0000000000 H 1 1.00 1.1458866000 1.0000000000 H 1 1.00 0.58768220000 1.0000000000 H 1 1.00 0.28389920000 1.0000000000 H 1 1.00 0.12457290000 1.0000000000 I 2 1.00 37.922434300 0.32889454670 15.137773400 0.94436665400 I 1 1.00 6.5597077000 1.0000000000 I 1 1.00 2.9266317000 1.0000000000 I 1 1.00 1.2865281000 1.0000000000 I 1 1.00 0.53648720000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nd 0 S 6 1.00 741.42025480 -0.27865340000 459.26174210 1.3223421000 286.09117230 -3.2239265000 177.21945080 5.7994617000 110.46719180 -8.9393167000 68.515450400 13.589012800 S 1 1.00 42.707430200 1.0000000000 S 1 1.00 26.357309500 1.0000000000 S 1 1.00 16.266812900 1.0000000000 S 1 1.00 10.039389300 1.0000000000 S 1 1.00 6.1960544000 1.0000000000 S 1 1.00 3.8240708000 1.0000000000 S 1 1.00 2.3601471000 1.0000000000 S 1 1.00 1.4566471000 1.0000000000 S 1 1.00 0.89902430000 1.0000000000 S 1 1.00 0.55486840000 1.0000000000 S 1 1.00 0.34245990000 1.0000000000 S 1 1.00 0.21136360000 1.0000000000 S 1 1.00 0.13045210000 1.0000000000 S 1 1.00 0.81319300000E-01 1.0000000000 P 3 1.00 267.40348640 0.82713537700E-01 148.50515390 -0.37843949010 82.475132400 0.92192300280 P 1 1.00 45.804799700 1.0000000000 P 1 1.00 25.439282800 1.0000000000 P 1 1.00 14.128761200 1.0000000000 P 1 1.00 7.8470802000 1.0000000000 P 1 1.00 4.3582919000 1.0000000000 P 1 1.00 2.4206288000 1.0000000000 P 1 1.00 1.3444454000 1.0000000000 P 1 1.00 0.74672500000 1.0000000000 P 1 1.00 0.41474410000 1.0000000000 P 1 1.00 0.23035680000 1.0000000000 P 1 1.00 0.12794480000 1.0000000000 P 1 1.00 0.71063200000E-01 1.0000000000 D 1 1.00 650.54481840 1.0000000000 D 1 1.00 298.48321610 1.0000000000 D 1 1.00 139.42351050 1.0000000000 D 1 1.00 66.217559200 1.0000000000 D 1 1.00 31.933664400 1.0000000000 D 1 1.00 15.615333000 1.0000000000 D 1 1.00 7.7311118000 1.0000000000 D 1 1.00 3.8695204000 1.0000000000 D 1 1.00 1.9548368000 1.0000000000 D 1 1.00 0.99516710000 1.0000000000 D 1 1.00 0.50967220000 1.0000000000 D 1 1.00 0.26215570000 1.0000000000 D 1 1.00 0.13519350000 1.0000000000 D 1 1.00 0.69779700000E-01 1.0000000000 F 1 1.00 217.55369420 1.0000000000 F 1 1.00 119.74466360 1.0000000000 F 1 1.00 61.454835400 1.0000000000 F 1 1.00 32.964676400 1.0000000000 F 1 1.00 16.840927500 1.0000000000 F 1 1.00 8.3963587000 1.0000000000 F 1 1.00 4.2481859000 1.0000000000 F 1 1.00 2.2628675000 1.0000000000 F 1 1.00 1.0976556000 1.0000000000 F 1 1.00 0.53211100000 1.0000000000 F 1 1.00 0.28777890000 1.0000000000 F 1 1.00 0.14749710000 1.0000000000 F 1 1.00 0.79888700000E-01 1.0000000000 G 1 1.00 47.703656200 1.0000000000 G 1 1.00 19.129345400 1.0000000000 G 1 1.00 10.250985000 1.0000000000 G 1 1.00 5.4389944000 1.0000000000 G 1 1.00 2.8858842000 1.0000000000 G 1 1.00 1.5312456000 1.0000000000 G 1 1.00 0.81248410000 1.0000000000 G 1 1.00 0.43110920000 1.0000000000 G 1 1.00 0.21332820000 1.0000000000 H 2 1.00 53.034527800 0.12302632710 22.088099600 0.99240340730 H 1 1.00 10.621420200 1.0000000000 H 1 1.00 5.1308677000 1.0000000000 H 1 1.00 2.3605758000 1.0000000000 H 1 1.00 1.1353834000 1.0000000000 H 1 1.00 0.57842330000 1.0000000000 H 1 1.00 0.27942690000 1.0000000000 I 2 1.00 40.176418500 0.33671001960 16.121399800 0.94160839140 I 1 1.00 6.9773521000 1.0000000000 I 1 1.00 3.0979462000 1.0000000000 I 1 1.00 1.3515068000 1.0000000000 I 1 1.00 0.52962490000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pm 0 S 6 1.00 739.44891300 -0.17948220000 458.04062380 0.94350110000 285.33049240 -2.3851741000 176.74824690 4.3957901000 110.17347370 -6.9489917000 68.333276600 11.166290200 S 1 1.00 42.593876600 1.0000000000 S 1 1.00 26.287228800 1.0000000000 S 1 1.00 16.223561500 1.0000000000 S 1 1.00 10.012695800 1.0000000000 S 1 1.00 6.1795799000 1.0000000000 S 1 1.00 3.8139031000 1.0000000000 S 1 1.00 2.3538718000 1.0000000000 S 1 1.00 1.4527741000 1.0000000000 S 1 1.00 0.89663390000 1.0000000000 S 1 1.00 0.55339310000 1.0000000000 S 1 1.00 0.34154930000 1.0000000000 S 1 1.00 0.21080160000 1.0000000000 S 1 1.00 0.13010530000 1.0000000000 S 1 1.00 0.81103100000E-01 1.0000000000 P 3 1.00 305.91761640 0.82397785700E-01 165.45136760 -0.38215544530 89.824781500 0.92041719920 P 1 1.00 48.938960400 1.0000000000 P 1 1.00 26.749614600 1.0000000000 P 1 1.00 14.664076800 1.0000000000 P 1 1.00 8.0600060000 1.0000000000 P 1 1.00 4.4404545000 1.0000000000 P 1 1.00 2.4513084000 1.0000000000 P 1 1.00 1.3555427000 1.0000000000 P 1 1.00 0.75065210000 1.0000000000 P 1 1.00 0.41614000000 1.0000000000 P 1 1.00 0.23087670000 1.0000000000 P 1 1.00 0.12815180000 1.0000000000 P 1 1.00 0.71143800000E-01 1.0000000000 D 1 1.00 626.82240240 1.0000000000 D 1 1.00 294.54274580 1.0000000000 D 1 1.00 140.20914720 1.0000000000 D 1 1.00 67.546662500 1.0000000000 D 1 1.00 32.899555400 1.0000000000 D 1 1.00 16.183725300 1.0000000000 D 1 1.00 8.0315407000 1.0000000000 D 1 1.00 4.0166850000 1.0000000000 D 1 1.00 2.0220430000 1.0000000000 D 1 1.00 1.0234388000 1.0000000000 D 1 1.00 0.52019850000 1.0000000000 D 1 1.00 0.26521140000 1.0000000000 D 1 1.00 0.13545870000 1.0000000000 D 1 1.00 0.69228600000E-01 1.0000000000 F 1 1.00 222.24933630 1.0000000000 F 1 1.00 113.04053570 1.0000000000 F 1 1.00 62.630815300 1.0000000000 F 1 1.00 33.403277800 1.0000000000 F 1 1.00 16.950831500 1.0000000000 F 1 1.00 9.0750650000 1.0000000000 F 1 1.00 4.7689651000 1.0000000000 F 1 1.00 2.4482785000 1.0000000000 F 1 1.00 1.1453492000 1.0000000000 F 1 1.00 0.54284780000 1.0000000000 F 1 1.00 0.28954380000 1.0000000000 F 1 1.00 0.14694160000 1.0000000000 F 1 1.00 0.78376000000E-01 1.0000000000 G 1 1.00 37.218658400 1.0000000000 G 1 1.00 18.609329200 1.0000000000 G 1 1.00 9.3046646000 1.0000000000 G 1 1.00 4.6523323000 1.0000000000 G 1 1.00 2.3261662000 1.0000000000 G 1 1.00 1.1630831000 1.0000000000 G 1 1.00 0.58154150000 1.0000000000 G 1 1.00 0.29077080000 1.0000000000 G 1 1.00 0.72692700000E-01 1.0000000000 H 2 1.00 60.907415900 0.12975895900 23.862487000 0.99154556760 H 1 1.00 11.103675400 1.0000000000 H 1 1.00 5.3626160000 1.0000000000 H 1 1.00 2.5899589000 1.0000000000 H 1 1.00 1.2508738000 1.0000000000 H 1 1.00 0.60413890000 1.0000000000 H 1 1.00 0.29178360000 1.0000000000 I 2 1.00 43.599212100 0.33809725550 17.627907000 0.94111117610 I 1 1.00 7.6774917000 1.0000000000 I 1 1.00 3.4364489000 1.0000000000 I 1 1.00 1.5189780000 1.0000000000 I 1 1.00 0.60310390000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sm 0 S 6 1.00 2626.3938103 0.11028700000 478.55983020 0.42701570000 283.39335170 -1.1751476000 175.53144690 2.5507316000 109.40450520 -4.4101922000 67.849828700 7.9712622000 S 1 1.00 42.288475000 1.0000000000 S 1 1.00 26.096244200 1.0000000000 S 1 1.00 16.104147800 1.0000000000 S 1 1.00 9.9380440000 1.0000000000 S 1 1.00 6.1329184000 1.0000000000 S 1 1.00 3.7847417000 1.0000000000 S 1 1.00 2.3356499000 1.0000000000 S 1 1.00 1.4413895000 1.0000000000 S 1 1.00 0.88952220000 1.0000000000 S 1 1.00 0.54895110000 1.0000000000 S 1 1.00 0.33877530000 1.0000000000 S 1 1.00 0.20906940000 1.0000000000 S 1 1.00 0.12902380000 1.0000000000 S 1 1.00 0.80421200000E-01 1.0000000000 P 3 1.00 1134.7384056 0.11477408900 539.68287240 -0.37154142420 259.08409670 0.92129467520 P 1 1.00 125.46170470 1.0000000000 P 1 1.00 61.242235200 1.0000000000 P 1 1.00 30.112994500 1.0000000000 P 1 1.00 14.904129800 1.0000000000 P 1 1.00 7.4197527000 1.0000000000 P 1 1.00 3.7125901000 1.0000000000 P 1 1.00 1.8656876000 1.0000000000 P 1 1.00 0.94089340000 1.0000000000 P 1 1.00 0.47582060000 1.0000000000 P 1 1.00 0.24110490000 1.0000000000 P 1 1.00 0.12231670000 1.0000000000 P 1 1.00 0.62078000000E-01 1.0000000000 D 1 1.00 521.37262390 1.0000000000 D 1 1.00 261.73323490 1.0000000000 D 1 1.00 131.39230630 1.0000000000 D 1 1.00 65.960110700 1.0000000000 D 1 1.00 33.112590500 1.0000000000 D 1 1.00 16.622840800 1.0000000000 D 1 1.00 8.3448321000 1.0000000000 D 1 1.00 4.1891913000 1.0000000000 D 1 1.00 2.1030180000 1.0000000000 D 1 1.00 1.0557375000 1.0000000000 D 1 1.00 0.52999160000 1.0000000000 D 1 1.00 0.26606160000 1.0000000000 D 1 1.00 0.13356580000 1.0000000000 D 1 1.00 0.67051500000E-01 1.0000000000 F 1 1.00 59.463561700 1.0000000000 F 1 1.00 32.850901800 1.0000000000 F 1 1.00 17.969567700 1.0000000000 F 1 1.00 9.9280326000 1.0000000000 F 1 1.00 5.4445097000 1.0000000000 F 1 1.00 3.0121940000 1.0000000000 F 1 1.00 1.6315710000 1.0000000000 F 1 1.00 0.86300750000 1.0000000000 F 1 1.00 0.47686820000 1.0000000000 F 1 1.00 0.26349750000 1.0000000000 F 1 1.00 0.14415740000 1.0000000000 F 1 1.00 0.79656400000E-01 1.0000000000 F 1 1.00 0.44016600000E-01 1.0000000000 G 1 1.00 43.177375800 1.0000000000 G 1 1.00 21.932933100 1.0000000000 G 1 1.00 11.943083500 1.0000000000 G 1 1.00 6.4390928000 1.0000000000 G 1 1.00 3.4716900000 1.0000000000 G 1 1.00 1.8718173000 1.0000000000 G 1 1.00 0.98471950000 1.0000000000 G 1 1.00 0.51381760000 1.0000000000 G 1 1.00 0.27703810000 1.0000000000 H 2 1.00 65.631674900 0.14560987660 25.824781900 0.98934208640 H 1 1.00 11.894106500 1.0000000000 H 1 1.00 5.7443616000 1.0000000000 H 1 1.00 2.7743288000 1.0000000000 H 1 1.00 1.3399190000 1.0000000000 H 1 1.00 0.64714540000 1.0000000000 H 1 1.00 0.31255470000 1.0000000000 I 2 1.00 46.625748000 0.33473854970 20.076585500 0.94231104380 I 1 1.00 8.9050721000 1.0000000000 I 1 1.00 4.0367079000 1.0000000000 I 1 1.00 1.8543116000 1.0000000000 I 1 1.00 0.85561250000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Eu 0 S 6 1.00 2382.4959793 0.10409240000 453.67985920 0.30660770000 282.58690560 -0.74905570000 175.03194100 1.5073810000 109.09317520 -2.5821814000 67.656749900 5.2700913000 S 1 1.00 42.168135700 1.0000000000 S 1 1.00 26.021982700 1.0000000000 S 1 1.00 16.058320500 1.0000000000 S 1 1.00 9.9097636000 1.0000000000 S 1 1.00 6.1154661000 1.0000000000 S 1 1.00 3.7739715000 1.0000000000 S 1 1.00 2.3290034000 1.0000000000 S 1 1.00 1.4372878000 1.0000000000 S 1 1.00 0.88699090000 1.0000000000 S 1 1.00 0.54738900000 1.0000000000 S 1 1.00 0.33781120000 1.0000000000 S 1 1.00 0.20847450000 1.0000000000 S 1 1.00 0.12865670000 1.0000000000 S 1 1.00 0.80192400000E-01 1.0000000000 P 3 1.00 1038.9758352 0.11342736450 512.27853560 -0.37020556190 253.20844950 0.92199895600 P 1 1.00 125.44061780 1.0000000000 P 1 1.00 62.273344100 1.0000000000 P 1 1.00 30.973175600 1.0000000000 P 1 1.00 15.431348100 1.0000000000 P 1 1.00 7.6996538000 1.0000000000 P 1 1.00 3.8468208000 1.0000000000 P 1 1.00 1.9240220000 1.0000000000 P 1 1.00 0.96318350000 1.0000000000 P 1 1.00 0.48251670000 1.0000000000 P 1 1.00 0.24184280000 1.0000000000 P 1 1.00 0.12125070000 1.0000000000 P 1 1.00 0.60796600000E-01 1.0000000000 D 1 1.00 562.77351780 1.0000000000 D 1 1.00 280.51127250 1.0000000000 D 1 1.00 139.81929130 1.0000000000 D 1 1.00 69.692168500 1.0000000000 D 1 1.00 34.737691400 1.0000000000 D 1 1.00 17.314821200 1.0000000000 D 1 1.00 8.6304838000 1.0000000000 D 1 1.00 4.3018210000 1.0000000000 D 1 1.00 2.1442212000 1.0000000000 D 1 1.00 1.0687765000 1.0000000000 D 1 1.00 0.53272640000 1.0000000000 D 1 1.00 0.26553490000 1.0000000000 D 1 1.00 0.13235460000 1.0000000000 D 1 1.00 0.65971500000E-01 1.0000000000 F 1 1.00 233.62802100 1.0000000000 F 1 1.00 118.03111730 1.0000000000 F 1 1.00 65.416830400 1.0000000000 F 1 1.00 34.384547700 1.0000000000 F 1 1.00 18.343282900 1.0000000000 F 1 1.00 9.2186665000 1.0000000000 F 1 1.00 4.7604306000 1.0000000000 F 1 1.00 2.4263345000 1.0000000000 F 1 1.00 1.1864750000 1.0000000000 F 1 1.00 0.55404430000 1.0000000000 F 1 1.00 0.29558360000 1.0000000000 F 1 1.00 0.14855560000 1.0000000000 F 1 1.00 0.79254900000E-01 1.0000000000 G 1 1.00 48.817189600 1.0000000000 G 1 1.00 24.581878700 1.0000000000 G 1 1.00 12.733340600 1.0000000000 G 1 1.00 6.8542762000 1.0000000000 G 1 1.00 3.6896816000 1.0000000000 G 1 1.00 1.9861976000 1.0000000000 G 1 1.00 1.0445252000 1.0000000000 G 1 1.00 0.54758470000 1.0000000000 G 1 1.00 0.29477650000 1.0000000000 H 2 1.00 69.076442200 0.15422710790 27.282321200 0.98803542410 H 1 1.00 12.534049900 1.0000000000 H 1 1.00 6.0534278000 1.0000000000 H 1 1.00 2.9235972000 1.0000000000 H 1 1.00 1.4120112000 1.0000000000 H 1 1.00 0.68196400000 1.0000000000 H 1 1.00 0.32937120000 1.0000000000 I 2 1.00 50.806516400 0.31738448750 22.230215200 0.94829694040 I 1 1.00 9.9640046000 1.0000000000 I 1 1.00 4.5452459000 1.0000000000 I 1 1.00 2.0956851000 1.0000000000 I 1 1.00 0.96973740000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Gd 0 S 6 1.00 821.11438460 2.5549050000 506.67589480 -5.1375167000 312.65295840 6.3490431000 192.93020760 -5.0708966000 119.05372390 2.3294081000 73.466690000 2.3332829000 S 1 1.00 45.335913700 1.0000000000 S 1 1.00 27.976820500 1.0000000000 S 1 1.00 17.264662600 1.0000000000 S 1 1.00 10.654210300 1.0000000000 S 1 1.00 6.5748756000 1.0000000000 S 1 1.00 4.0574819000 1.0000000000 S 1 1.00 2.5039640000 1.0000000000 S 1 1.00 1.5452605000 1.0000000000 S 1 1.00 0.95362390000 1.0000000000 S 1 1.00 0.58851020000 1.0000000000 S 1 1.00 0.36318850000 1.0000000000 S 1 1.00 0.22413560000 1.0000000000 S 1 1.00 0.13832170000 1.0000000000 S 1 1.00 0.85363000000E-01 1.0000000000 P 3 1.00 837.42484120 0.87562056500E-01 411.94176760 -0.26905283180 208.13813110 0.95913683070 P 1 1.00 115.05671500 1.0000000000 P 1 1.00 59.152493000 1.0000000000 P 1 1.00 31.574314300 1.0000000000 P 1 1.00 16.068731600 1.0000000000 P 1 1.00 8.0073103000 1.0000000000 P 1 1.00 3.9828689000 1.0000000000 P 1 1.00 1.9975346000 1.0000000000 P 1 1.00 1.0030523000 1.0000000000 P 1 1.00 0.50415750000 1.0000000000 P 1 1.00 0.25357390000 1.0000000000 P 1 1.00 0.13146370000 1.0000000000 P 1 1.00 0.66157700000E-01 1.0000000000 D 1 1.00 567.21014580 1.0000000000 D 1 1.00 283.77118760 1.0000000000 D 1 1.00 141.97110680 1.0000000000 D 1 1.00 71.029435200 1.0000000000 D 1 1.00 35.537169700 1.0000000000 D 1 1.00 17.780040900 1.0000000000 D 1 1.00 8.8958505000 1.0000000000 D 1 1.00 4.4508848000 1.0000000000 D 1 1.00 2.2269413000 1.0000000000 D 1 1.00 1.1142279000 1.0000000000 D 1 1.00 0.55749580000 1.0000000000 D 1 1.00 0.27893990000 1.0000000000 D 1 1.00 0.13956640000 1.0000000000 D 1 1.00 0.69831500000E-01 1.0000000000 F 1 1.00 239.69386480 1.0000000000 F 1 1.00 126.65841290 1.0000000000 F 1 1.00 67.180271900 1.0000000000 F 1 1.00 35.409915700 1.0000000000 F 1 1.00 18.755411100 1.0000000000 F 1 1.00 9.4520704000 1.0000000000 F 1 1.00 4.8832463000 1.0000000000 F 1 1.00 2.4610351000 1.0000000000 F 1 1.00 1.1758287000 1.0000000000 F 1 1.00 0.58017890000 1.0000000000 F 1 1.00 0.30731640000 1.0000000000 F 1 1.00 0.15488300000 1.0000000000 F 1 1.00 0.82040600000E-01 1.0000000000 G 1 1.00 72.272621500 1.0000000000 G 1 1.00 38.011272800 1.0000000000 G 1 1.00 20.230603800 1.0000000000 G 1 1.00 10.383464300 1.0000000000 G 1 1.00 5.1917322000 1.0000000000 G 1 1.00 2.6218247000 1.0000000000 G 1 1.00 1.2850822000 1.0000000000 G 1 1.00 0.60139210000 1.0000000000 G 1 1.00 0.32007680000 1.0000000000 H 2 1.00 93.895904700 0.20115531560 45.345981800 0.97955935960 H 1 1.00 21.454187400 1.0000000000 H 1 1.00 10.576712400 1.0000000000 H 1 1.00 5.1081879000 1.0000000000 H 1 1.00 2.2883637000 1.0000000000 H 1 1.00 1.0298662000 1.0000000000 H 1 1.00 0.49739910000 1.0000000000 I 2 1.00 59.454350900 0.29184761030 25.615466900 0.95646483070 I 1 1.00 11.694581600 1.0000000000 I 1 1.00 5.4888453000 1.0000000000 I 1 1.00 2.5783253000 1.0000000000 I 1 1.00 1.0779655000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tb 0 S 6 1.00 1337.4369549 2.8139870000 763.00739890 -3.8021871000 438.87805940 4.1682060000 254.41470290 -1.9862342000 148.57403000 -0.91352630000 87.369708700 5.4421784000 S 1 1.00 51.713870100 1.0000000000 S 1 1.00 30.795580100 1.0000000000 S 1 1.00 18.442013100 1.0000000000 S 1 1.00 11.101120500 1.0000000000 S 1 1.00 6.7136804000 1.0000000000 S 1 1.00 4.0774039000 1.0000000000 S 1 1.00 2.4855771000 1.0000000000 S 1 1.00 1.5201276000 1.0000000000 S 1 1.00 0.93224260000 1.0000000000 S 1 1.00 0.57300560000 1.0000000000 S 1 1.00 0.35282010000 1.0000000000 S 1 1.00 0.21751780000 1.0000000000 S 1 1.00 0.13420380000 1.0000000000 S 1 1.00 0.82821700000E-01 1.0000000000 P 3 1.00 1233.3165311 0.15821808260 595.42646650 -0.34728465160 288.85355640 0.92431618460 P 1 1.00 140.75524920 1.0000000000 P 1 1.00 68.869653300 1.0000000000 P 1 1.00 33.822422600 1.0000000000 P 1 1.00 16.665958600 1.0000000000 P 1 1.00 8.2364154000 1.0000000000 P 1 1.00 4.0809440000 1.0000000000 P 1 1.00 2.0264143000 1.0000000000 P 1 1.00 1.0080238000 1.0000000000 P 1 1.00 0.50213090000 1.0000000000 P 1 1.00 0.25037720000 1.0000000000 P 1 1.00 0.12492000000 1.0000000000 P 1 1.00 0.62338400000E-01 1.0000000000 D 1 1.00 621.79959670 1.0000000000 D 1 1.00 308.27781590 1.0000000000 D 1 1.00 152.84364220 1.0000000000 D 1 1.00 75.781744200 1.0000000000 D 1 1.00 37.574462500 1.0000000000 D 1 1.00 18.630768200 1.0000000000 D 1 1.00 9.2379882000 1.0000000000 D 1 1.00 4.5806968000 1.0000000000 D 1 1.00 2.2713917000 1.0000000000 D 1 1.00 1.1263094000 1.0000000000 D 1 1.00 0.55850550000 1.0000000000 D 1 1.00 0.27694910000 1.0000000000 D 1 1.00 0.13733280000 1.0000000000 D 1 1.00 0.68100300000E-01 1.0000000000 F 1 1.00 251.10091290 1.0000000000 F 1 1.00 127.03980660 1.0000000000 F 1 1.00 70.125934400 1.0000000000 F 1 1.00 36.751311600 1.0000000000 F 1 1.00 19.548208100 1.0000000000 F 1 1.00 9.7953139000 1.0000000000 F 1 1.00 5.0158269000 1.0000000000 F 1 1.00 2.5362778000 1.0000000000 F 1 1.00 1.2136279000 1.0000000000 F 1 1.00 0.55626490000 1.0000000000 F 1 1.00 0.29154400000 1.0000000000 F 1 1.00 0.15508200000 1.0000000000 F 1 1.00 0.77712500000E-01 1.0000000000 G 1 1.00 72.402296000 1.0000000000 G 1 1.00 38.411535200 1.0000000000 G 1 1.00 20.854511100 1.0000000000 G 1 1.00 10.531528000 1.0000000000 G 1 1.00 5.2657640000 1.0000000000 G 1 1.00 2.6403646000 1.0000000000 G 1 1.00 1.3164410000 1.0000000000 G 1 1.00 0.65822050000 1.0000000000 G 1 1.00 0.26371770000 1.0000000000 H 2 1.00 91.547098500 0.27938334230 44.211652000 0.96017964360 H 1 1.00 21.352006000 1.0000000000 H 1 1.00 10.312135900 1.0000000000 H 1 1.00 5.0388269000 1.0000000000 H 1 1.00 2.4053895000 1.0000000000 H 1 1.00 1.1617393000 1.0000000000 H 1 1.00 0.52262510000 1.0000000000 I 2 1.00 61.397085700 0.30021534160 26.422257900 0.95387145290 I 1 1.00 11.987227800 1.0000000000 I 1 1.00 5.5760074000 1.0000000000 I 1 1.00 2.5916414000 1.0000000000 I 1 1.00 1.0585365000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Dy 0 S 6 1.00 1158.7438813 3.2203626000 677.30449880 -5.3618584000 398.16876260 6.5121899000 235.34671730 -5.0896606000 139.82205040 2.6167459000 83.471167100 1.6515272000 S 1 1.00 50.055908800 1.0000000000 S 1 1.00 30.143600400 1.0000000000 S 1 1.00 18.222875400 1.0000000000 S 1 1.00 11.055544600 1.0000000000 S 1 1.00 6.7288796000 1.0000000000 S 1 1.00 4.1073459000 1.0000000000 S 1 1.00 2.5135700000 1.0000000000 S 1 1.00 1.5416508000 1.0000000000 S 1 1.00 0.94732620000 1.0000000000 S 1 1.00 0.58302060000 1.0000000000 S 1 1.00 0.35924500000 1.0000000000 S 1 1.00 0.22154970000 1.0000000000 S 1 1.00 0.13670230000 1.0000000000 S 1 1.00 0.84363700000E-01 1.0000000000 P 3 1.00 562.67735220 0.51484168640 271.14400670 0.59561910720 133.26960760 -0.61658407130 P 1 1.00 66.729591600 1.0000000000 P 1 1.00 33.993380200 1.0000000000 P 1 1.00 17.593760400 1.0000000000 P 1 1.00 9.2380505000 1.0000000000 P 1 1.00 4.9135915000 1.0000000000 P 1 1.00 2.6431852000 1.0000000000 P 1 1.00 1.4356693000 1.0000000000 P 1 1.00 0.78604350000 1.0000000000 P 1 1.00 0.43306530000 1.0000000000 P 1 1.00 0.23966770000 1.0000000000 P 1 1.00 0.13299630000 1.0000000000 P 1 1.00 0.73868900000E-01 1.0000000000 D 1 1.00 652.93553900 1.0000000000 D 1 1.00 322.45341110 1.0000000000 D 1 1.00 159.24686580 1.0000000000 D 1 1.00 78.646867900 1.0000000000 D 1 1.00 38.841675800 1.0000000000 D 1 1.00 19.183146600 1.0000000000 D 1 1.00 9.4742853000 1.0000000000 D 1 1.00 4.6792600000 1.0000000000 D 1 1.00 2.3110607000 1.0000000000 D 1 1.00 1.1414276000 1.0000000000 D 1 1.00 0.56375140000 1.0000000000 D 1 1.00 0.27843790000 1.0000000000 D 1 1.00 0.13752140000 1.0000000000 D 1 1.00 0.67922300000E-01 1.0000000000 F 1 1.00 260.35721810 1.0000000000 F 1 1.00 129.97448570 1.0000000000 F 1 1.00 71.582321300 1.0000000000 F 1 1.00 37.563803500 1.0000000000 F 1 1.00 19.907063900 1.0000000000 F 1 1.00 9.9385301000 1.0000000000 F 1 1.00 5.0460174000 1.0000000000 F 1 1.00 2.5216145000 1.0000000000 F 1 1.00 1.2150095000 1.0000000000 F 1 1.00 0.55339290000 1.0000000000 F 1 1.00 0.29041940000 1.0000000000 F 1 1.00 0.15391690000 1.0000000000 F 1 1.00 0.76845700000E-01 1.0000000000 G 1 1.00 85.094915500 1.0000000000 G 1 1.00 42.547457800 1.0000000000 G 1 1.00 21.486466000 1.0000000000 G 1 1.00 10.743233000 1.0000000000 G 1 1.00 5.4643608000 1.0000000000 G 1 1.00 2.7111573000 1.0000000000 G 1 1.00 1.3400566000 1.0000000000 G 1 1.00 0.64196100000 1.0000000000 G 1 1.00 0.32098050000 1.0000000000 H 2 1.00 97.596866200 0.21858226670 47.133319900 0.97581852450 H 1 1.00 22.425388300 1.0000000000 H 1 1.00 10.993599600 1.0000000000 H 1 1.00 5.3095301000 1.0000000000 H 1 1.00 2.3896911000 1.0000000000 H 1 1.00 1.1064829000 1.0000000000 H 1 1.00 0.53440300000 1.0000000000 I 2 1.00 65.881567400 0.29660088840 28.522683200 0.95500152510 I 1 1.00 13.009158700 1.0000000000 I 1 1.00 6.0925623000 1.0000000000 I 1 1.00 2.8535747000 1.0000000000 I 1 1.00 1.2002682000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ho 0 S 6 1.00 797.22262140 0.49946090000 491.93327090 -1.2317245000 303.55577220 1.9867130000 187.31656480 -2.7395431000 115.58964700 3.7772626000 71.329047800 -3.9750465000 S 1 1.00 44.016785800 1.0000000000 S 1 1.00 27.162785800 1.0000000000 S 1 1.00 16.762317000 1.0000000000 S 1 1.00 10.344207400 1.0000000000 S 1 1.00 6.3835680000 1.0000000000 S 1 1.00 3.9394223000 1.0000000000 S 1 1.00 2.4311068000 1.0000000000 S 1 1.00 1.5002985000 1.0000000000 S 1 1.00 0.92587660000 1.0000000000 S 1 1.00 0.57138650000 1.0000000000 S 1 1.00 0.35262090000 1.0000000000 S 1 1.00 0.21761400000 1.0000000000 S 1 1.00 0.13429700000 1.0000000000 S 1 1.00 0.82879200000E-01 1.0000000000 P 3 1.00 272.89091800 0.35370214100E-01 151.57175080 -0.28157308070 84.188832300 0.95888766190 P 1 1.00 46.762441300 1.0000000000 P 1 1.00 25.974415000 1.0000000000 P 1 1.00 14.427786900 1.0000000000 P 1 1.00 8.0141681000 1.0000000000 P 1 1.00 4.4516540000 1.0000000000 P 1 1.00 2.4727944000 1.0000000000 P 1 1.00 1.3735919000 1.0000000000 P 1 1.00 0.76300950000 1.0000000000 P 1 1.00 0.42384220000 1.0000000000 P 1 1.00 0.23543970000 1.0000000000 P 1 1.00 0.13078450000 1.0000000000 P 1 1.00 0.72649600000E-01 1.0000000000 D 1 1.00 184.51854170 1.0000000000 D 1 1.00 70.217219300 1.0000000000 D 1 1.00 38.193802900 1.0000000000 D 1 1.00 20.411614700 1.0000000000 D 1 1.00 10.647291300 1.0000000000 D 1 1.00 5.6375082000 1.0000000000 D 1 1.00 2.9983640000 1.0000000000 D 1 1.00 1.6009157000 1.0000000000 D 1 1.00 0.85760070000 1.0000000000 D 1 1.00 0.46065670000 1.0000000000 D 1 1.00 0.24796260000 1.0000000000 D 1 1.00 0.13367520000 1.0000000000 D 1 1.00 0.72129000000E-01 1.0000000000 D 1 1.00 0.39320700000E-01 1.0000000000 F 1 1.00 155.89035170 1.0000000000 F 1 1.00 65.476476000 1.0000000000 F 1 1.00 36.062097200 1.0000000000 F 1 1.00 19.861538900 1.0000000000 F 1 1.00 10.830778800 1.0000000000 F 1 1.00 5.8769952000 1.0000000000 F 1 1.00 3.2208395000 1.0000000000 F 1 1.00 1.7564274000 1.0000000000 F 1 1.00 0.93894720000 1.0000000000 F 1 1.00 0.51717830000 1.0000000000 F 1 1.00 0.28485940000 1.0000000000 F 1 1.00 0.15534610000 1.0000000000 F 1 1.00 0.85564200000E-01 1.0000000000 G 1 1.00 87.132151800 1.0000000000 G 1 1.00 42.989559100 1.0000000000 G 1 1.00 21.361496700 1.0000000000 G 1 1.00 10.927673000 1.0000000000 G 1 1.00 5.6461389000 1.0000000000 G 1 1.00 2.8314986000 1.0000000000 G 1 1.00 1.3706607000 1.0000000000 G 1 1.00 0.60984290000 1.0000000000 G 1 1.00 0.33501790000 1.0000000000 H 2 1.00 99.047932600 0.25021048810 47.834096300 0.96819146430 H 1 1.00 22.908300600 1.0000000000 H 1 1.00 11.157052000 1.0000000000 H 1 1.00 5.3884720000 1.0000000000 H 1 1.00 2.6024731000 1.0000000000 H 1 1.00 1.2569255000 1.0000000000 H 1 1.00 0.56747850000 1.0000000000 I 2 1.00 63.818796700 0.32030579140 28.228376200 0.94731420340 I 1 1.00 12.617891200 1.0000000000 I 1 1.00 5.6829912000 1.0000000000 I 1 1.00 2.5713003000 1.0000000000 I 1 1.00 1.1651787000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Er 0 S 6 1.00 798.11363220 0.31515620000 492.48307700 -0.94173550000 303.89503940 1.8441483000 187.52591800 -3.0973093000 115.71883500 4.9576946000 71.408768300 -6.6112310000 S 1 1.00 44.065980800 1.0000000000 S 1 1.00 27.193144100 1.0000000000 S 1 1.00 16.781051300 1.0000000000 S 1 1.00 10.355768500 1.0000000000 S 1 1.00 6.3907026000 1.0000000000 S 1 1.00 3.9438252000 1.0000000000 S 1 1.00 2.4338239000 1.0000000000 S 1 1.00 1.5019753000 1.0000000000 S 1 1.00 0.92691140000 1.0000000000 S 1 1.00 0.57202510000 1.0000000000 S 1 1.00 0.35301500000 1.0000000000 S 1 1.00 0.21785720000 1.0000000000 S 1 1.00 0.13444710000 1.0000000000 S 1 1.00 0.82971900000E-01 1.0000000000 P 3 1.00 273.07469080 0.37450938800E-01 151.65471300 -0.27548929360 84.224299300 0.96057434710 P 1 1.00 46.776246900 1.0000000000 P 1 1.00 25.978809700 1.0000000000 P 1 1.00 14.428409800 1.0000000000 P 1 1.00 8.0135043000 1.0000000000 P 1 1.00 4.4507244000 1.0000000000 P 1 1.00 2.4719665000 1.0000000000 P 1 1.00 1.3729590000 1.0000000000 P 1 1.00 0.76256190000 1.0000000000 P 1 1.00 0.42354010000 1.0000000000 P 1 1.00 0.23524230000 1.0000000000 P 1 1.00 0.13065840000 1.0000000000 P 1 1.00 0.72570300000E-01 1.0000000000 D 1 1.00 223.86130800 1.0000000000 D 1 1.00 121.89680000 1.0000000000 D 1 1.00 66.313029900 1.0000000000 D 1 1.00 35.984952300 1.0000000000 D 1 1.00 19.820837400 1.0000000000 D 1 1.00 10.712407200 1.0000000000 D 1 1.00 5.7216764000 1.0000000000 D 1 1.00 3.0894925000 1.0000000000 D 1 1.00 1.6682162000 1.0000000000 D 1 1.00 0.90077980000 1.0000000000 D 1 1.00 0.48639130000 1.0000000000 D 1 1.00 0.26263560000 1.0000000000 D 1 1.00 0.14181480000 1.0000000000 D 1 1.00 0.76575500000E-01 1.0000000000 F 1 1.00 212.24498140 1.0000000000 F 1 1.00 65.994523000 1.0000000000 F 1 1.00 36.321129200 1.0000000000 F 1 1.00 19.989508000 1.0000000000 F 1 1.00 10.892444200 1.0000000000 F 1 1.00 5.8766367000 1.0000000000 F 1 1.00 3.2342716000 1.0000000000 F 1 1.00 1.7623979000 1.0000000000 F 1 1.00 0.94141030000 1.0000000000 F 1 1.00 0.51813180000 1.0000000000 F 1 1.00 0.28516180000 1.0000000000 F 1 1.00 0.15538940000 1.0000000000 F 1 1.00 0.85521100000E-01 1.0000000000 G 1 1.00 95.769673100 1.0000000000 G 1 1.00 44.597958800 1.0000000000 G 1 1.00 22.521969000 1.0000000000 G 1 1.00 11.260984500 1.0000000000 G 1 1.00 5.6867971000 1.0000000000 G 1 1.00 2.8100526000 1.0000000000 G 1 1.00 1.3644131000 1.0000000000 G 1 1.00 0.63510550000 1.0000000000 G 1 1.00 0.32814440000 1.0000000000 H 2 1.00 98.421537000 0.27130405840 47.531585500 0.96249369240 H 1 1.00 22.955367100 1.0000000000 H 1 1.00 11.086493000 1.0000000000 H 1 1.00 5.3543944000 1.0000000000 H 1 1.00 2.5860146000 1.0000000000 H 1 1.00 1.2489765000 1.0000000000 H 1 1.00 0.60322370000 1.0000000000 I 2 1.00 64.087990400 0.31063603230 28.686408800 0.95052893460 I 1 1.00 12.941561600 1.0000000000 I 1 1.00 5.8715139000 1.0000000000 I 1 1.00 2.6729568000 1.0000000000 I 1 1.00 1.2182256000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tm 0 S 6 1.00 795.06518630 0.19062090000 490.60200650 -0.68502840000 302.73429290 1.5086747000 186.80965080 -2.8990215000 115.27683950 5.3122504000 71.136017900 -7.9291409000 S 1 1.00 43.897668000 1.0000000000 S 1 1.00 27.089278200 1.0000000000 S 1 1.00 16.716955000 1.0000000000 S 1 1.00 10.316214000 1.0000000000 S 1 1.00 6.3662929000 1.0000000000 S 1 1.00 3.9287615000 1.0000000000 S 1 1.00 2.4245278000 1.0000000000 S 1 1.00 1.4962384000 1.0000000000 S 1 1.00 0.92337100000 1.0000000000 S 1 1.00 0.56984020000 1.0000000000 S 1 1.00 0.35166660000 1.0000000000 S 1 1.00 0.21702510000 1.0000000000 S 1 1.00 0.13393350000 1.0000000000 S 1 1.00 0.82654900000E-01 1.0000000000 P 3 1.00 271.64834100 0.34315572400E-01 150.86257570 -0.27402249090 83.784370900 0.96111087600 P 1 1.00 46.531920800 1.0000000000 P 1 1.00 25.843114700 1.0000000000 P 1 1.00 14.353046000 1.0000000000 P 1 1.00 7.9716474000 1.0000000000 P 1 1.00 4.4274769000 1.0000000000 P 1 1.00 2.4590547000 1.0000000000 P 1 1.00 1.3657876000 1.0000000000 P 1 1.00 0.75857880000 1.0000000000 P 1 1.00 0.42132780000 1.0000000000 P 1 1.00 0.23401360000 1.0000000000 P 1 1.00 0.12997590000 1.0000000000 P 1 1.00 0.72191300000E-01 1.0000000000 D 1 1.00 226.79416570 1.0000000000 D 1 1.00 122.43580290 1.0000000000 D 1 1.00 67.887773600 1.0000000000 D 1 1.00 36.736245100 1.0000000000 D 1 1.00 20.178121100 1.0000000000 D 1 1.00 10.890397500 1.0000000000 D 1 1.00 5.7924392000 1.0000000000 D 1 1.00 3.1190268000 1.0000000000 D 1 1.00 1.6795010000 1.0000000000 D 1 1.00 0.90436610000 1.0000000000 D 1 1.00 0.48697940000 1.0000000000 D 1 1.00 0.26222760000 1.0000000000 D 1 1.00 0.14120410000 1.0000000000 D 1 1.00 0.76035500000E-01 1.0000000000 F 1 1.00 208.72200340 1.0000000000 F 1 1.00 68.227565000 1.0000000000 F 1 1.00 37.579603500 1.0000000000 F 1 1.00 20.818169900 1.0000000000 F 1 1.00 11.257810500 1.0000000000 F 1 1.00 6.0696168000 1.0000000000 F 1 1.00 3.2984639000 1.0000000000 F 1 1.00 1.7868197000 1.0000000000 F 1 1.00 0.93982540000 1.0000000000 F 1 1.00 0.51459100000 1.0000000000 F 1 1.00 0.28463120000 1.0000000000 F 1 1.00 0.15435420000 1.0000000000 F 1 1.00 0.85391800000E-01 1.0000000000 G 1 1.00 103.03068850 1.0000000000 G 1 1.00 45.231871700 1.0000000000 G 1 1.00 22.795515200 1.0000000000 G 1 1.00 11.511735000 1.0000000000 G 1 1.00 5.7558675000 1.0000000000 G 1 1.00 2.8170655000 1.0000000000 G 1 1.00 1.3610063000 1.0000000000 G 1 1.00 0.63930290000 1.0000000000 G 1 1.00 0.33207110000 1.0000000000 H 2 1.00 109.08536800 0.25246478930 48.859567200 0.96760608210 H 1 1.00 23.596715500 1.0000000000 H 1 1.00 11.510200000 1.0000000000 H 1 1.00 5.5590303000 1.0000000000 H 1 1.00 2.6848477000 1.0000000000 H 1 1.00 1.2967102000 1.0000000000 H 1 1.00 0.51796960000 1.0000000000 I 2 1.00 68.221028500 0.31596754500 30.449443000 0.94876999870 I 1 1.00 13.698021200 1.0000000000 I 1 1.00 6.1971768000 1.0000000000 I 1 1.00 2.8132684000 1.0000000000 I 1 1.00 1.2785665000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Yb 0 S 6 1.00 791.89033950 0.96009700000E-01 488.64293920 -0.49205960000 301.52541720 1.2919503000 186.06368430 -2.8475112000 114.81651710 5.7231417000 70.851958300 -9.6864798000 S 1 1.00 43.722376300 1.0000000000 S 1 1.00 26.981105500 1.0000000000 S 1 1.00 16.650201000 1.0000000000 S 1 1.00 10.275019400 1.0000000000 S 1 1.00 6.3408711000 1.0000000000 S 1 1.00 3.9130732000 1.0000000000 S 1 1.00 2.4148462000 1.0000000000 S 1 1.00 1.4902636000 1.0000000000 S 1 1.00 0.91968380000 1.0000000000 S 1 1.00 0.56756470000 1.0000000000 S 1 1.00 0.35026230000 1.0000000000 S 1 1.00 0.21615850000 1.0000000000 S 1 1.00 0.13339870000 1.0000000000 S 1 1.00 0.82324900000E-01 1.0000000000 P 3 1.00 270.31410080 0.26194066100E-01 150.12159230 -0.27061324990 83.372851900 0.96233172030 P 1 1.00 46.303372500 1.0000000000 P 1 1.00 25.716182500 1.0000000000 P 1 1.00 14.282548900 1.0000000000 P 1 1.00 7.9324935000 1.0000000000 P 1 1.00 4.4057307000 1.0000000000 P 1 1.00 2.4469767000 1.0000000000 P 1 1.00 1.3590794000 1.0000000000 P 1 1.00 0.75485290000 1.0000000000 P 1 1.00 0.41925840000 1.0000000000 P 1 1.00 0.23286420000 1.0000000000 P 1 1.00 0.12933750000 1.0000000000 P 1 1.00 0.71836700000E-01 1.0000000000 D 1 1.00 253.19199230 1.0000000000 D 1 1.00 135.52786130 1.0000000000 D 1 1.00 72.546183000 1.0000000000 D 1 1.00 38.833566000 1.0000000000 D 1 1.00 20.787681800 1.0000000000 D 1 1.00 11.127825100 1.0000000000 D 1 1.00 5.9568865000 1.0000000000 D 1 1.00 3.1888384000 1.0000000000 D 1 1.00 1.7070618000 1.0000000000 D 1 1.00 0.91383720000 1.0000000000 D 1 1.00 0.48920480000 1.0000000000 D 1 1.00 0.26188710000 1.0000000000 D 1 1.00 0.14019690000 1.0000000000 D 1 1.00 0.75052200000E-01 1.0000000000 F 1 1.00 211.35580460 1.0000000000 F 1 1.00 70.195621300 1.0000000000 F 1 1.00 38.657267100 1.0000000000 F 1 1.00 21.190797100 1.0000000000 F 1 1.00 11.367266700 1.0000000000 F 1 1.00 6.1807962000 1.0000000000 F 1 1.00 3.2978581000 1.0000000000 F 1 1.00 1.7822676000 1.0000000000 F 1 1.00 0.92714590000 1.0000000000 F 1 1.00 0.51273670000 1.0000000000 F 1 1.00 0.28381050000 1.0000000000 F 1 1.00 0.15408860000 1.0000000000 F 1 1.00 0.85356900000E-01 1.0000000000 G 1 1.00 120.97638770 1.0000000000 G 1 1.00 51.200000000 1.0000000000 G 1 1.00 25.600000000 1.0000000000 G 1 1.00 12.800000000 1.0000000000 G 1 1.00 6.4000000000 1.0000000000 G 1 1.00 3.1064866000 1.0000000000 G 1 1.00 1.4739018000 1.0000000000 G 1 1.00 0.66044330000 1.0000000000 G 1 1.00 0.33022170000 1.0000000000 H 2 1.00 106.80955860 0.26856198000 50.725973300 0.96326240600 H 1 1.00 24.214159700 1.0000000000 H 1 1.00 11.607327000 1.0000000000 H 1 1.00 5.5823732000 1.0000000000 H 1 1.00 2.6910725000 1.0000000000 H 1 1.00 1.2991073000 1.0000000000 H 1 1.00 0.62743570000 1.0000000000 I 2 1.00 68.614521100 0.30955322350 30.870690200 0.95088211770 I 1 1.00 13.970403400 1.0000000000 I 1 1.00 6.3487675000 1.0000000000 I 1 1.00 2.8924395000 1.0000000000 I 1 1.00 1.3188778000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Lu 0 S 6 1.00 872.39228480 -0.16642200000E-01 538.31737670 -0.22089740000 332.17787180 0.88909580000 204.97853620 -2.3187360000 126.48852840 4.9077035000 78.054622800 -8.3660496000 S 1 1.00 48.167103200 1.0000000000 S 1 1.00 29.723949300 1.0000000000 S 1 1.00 18.342826200 1.0000000000 S 1 1.00 11.319556700 1.0000000000 S 1 1.00 6.9854710000 1.0000000000 S 1 1.00 4.3108682000 1.0000000000 S 1 1.00 2.6603345000 1.0000000000 S 1 1.00 1.6417607000 1.0000000000 S 1 1.00 1.0131769000 1.0000000000 S 1 1.00 0.62526220000 1.0000000000 S 1 1.00 0.38586930000 1.0000000000 S 1 1.00 0.23813270000 1.0000000000 S 1 1.00 0.14695980000 1.0000000000 S 1 1.00 0.90693900000E-01 1.0000000000 P 3 1.00 291.31183650 0.50065789500E-01 161.78289110 -0.26818954290 89.849173700 0.96206433560 P 1 1.00 49.900173300 1.0000000000 P 1 1.00 27.713790500 1.0000000000 P 1 1.00 15.392003400 1.0000000000 P 1 1.00 8.5486819000 1.0000000000 P 1 1.00 4.7479636000 1.0000000000 P 1 1.00 2.6370555000 1.0000000000 P 1 1.00 1.4646513000 1.0000000000 P 1 1.00 0.81348910000 1.0000000000 P 1 1.00 0.45182600000 1.0000000000 P 1 1.00 0.25095280000 1.0000000000 P 1 1.00 0.13938430000 1.0000000000 P 1 1.00 0.77416900000E-01 1.0000000000 D 1 1.00 176.91423300 1.0000000000 D 1 1.00 98.268271200 1.0000000000 D 1 1.00 54.584736800 1.0000000000 D 1 1.00 30.320464400 1.0000000000 D 1 1.00 16.842500100 1.0000000000 D 1 1.00 9.3558384000 1.0000000000 D 1 1.00 5.1971310000 1.0000000000 D 1 1.00 2.8870133000 1.0000000000 D 1 1.00 1.6037528000 1.0000000000 D 1 1.00 0.89090000000 1.0000000000 D 1 1.00 0.49490600000 1.0000000000 D 1 1.00 0.27492740000 1.0000000000 D 1 1.00 0.15272650000 1.0000000000 D 1 1.00 0.84842000000E-01 1.0000000000 F 1 1.00 219.43362890 1.0000000000 F 1 1.00 72.466301500 1.0000000000 F 1 1.00 37.703926000 1.0000000000 F 1 1.00 20.483471100 1.0000000000 F 1 1.00 11.290483600 1.0000000000 F 1 1.00 6.2146190000 1.0000000000 F 1 1.00 3.2977829000 1.0000000000 F 1 1.00 1.8004884000 1.0000000000 F 1 1.00 0.97420500000 1.0000000000 F 1 1.00 0.54023240000 1.0000000000 F 1 1.00 0.30207330000 1.0000000000 F 1 1.00 0.16756870000 1.0000000000 F 1 1.00 0.93017300000E-01 1.0000000000 G 1 1.00 127.11231300 1.0000000000 G 1 1.00 52.712398600 1.0000000000 G 1 1.00 26.356199300 1.0000000000 G 1 1.00 13.178099600 1.0000000000 G 1 1.00 6.5890498000 1.0000000000 G 1 1.00 3.3274701000 1.0000000000 G 1 1.00 1.6309529000 1.0000000000 G 1 1.00 0.68310580000 1.0000000000 G 1 1.00 0.34155290000 1.0000000000 H 2 1.00 112.15613060 0.26937924130 52.149785700 0.96303417610 H 1 1.00 24.527649900 1.0000000000 H 1 1.00 11.645863700 1.0000000000 H 1 1.00 5.5707428000 1.0000000000 H 1 1.00 2.6790036000 1.0000000000 H 1 1.00 1.2925005000 1.0000000000 H 1 1.00 0.62424470000 1.0000000000 I 2 1.00 77.088581600 0.29548673740 34.984890600 0.95534684170 I 1 1.00 16.091272400 1.0000000000 I 1 1.00 7.4731765000 1.0000000000 I 1 1.00 3.4911038000 1.0000000000 I 1 1.00 1.6340719000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** libint-2.3.0-beta.3/lib/basis/def2-qzvpp.g94000066400000000000000000002604741303576675600203000ustar00rootroot00000000000000! Def2-QZVPP EMSL Basis Set Exchange Library 2/01/15 6:52 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). ! **** H 0 S 4 1.00 190.6916900 0.70815167E-03 28.6055320 0.54678827E-02 6.5095943 0.27966605E-01 1.8412455 0.10764538 S 1 1.00 0.59853725 1.0000000 S 1 1.00 0.21397624 1.0000000 S 1 1.00 0.80316286E-01 1.0000000 P 1 1.00 2.29200000 1.0000000 P 1 1.00 0.83800000 1.0000000 P 1 1.00 0.29200000 1.0000000 D 1 1.00 2.06200000 1.0000000 D 1 1.00 0.66200000 1.0000000 F 1 1.00 1.39700000 1.0000000 **** He 0 S 5 1.00 1144.6470809 0.35861578618E-03 171.64596667 0.27725434466E-02 39.066056254 0.14241892216E-01 11.051401989 0.55457352277E-01 3.5725574473 0.16170511810 S 1 1.00 1.2429415962 1.0000000 S 1 1.00 0.44807668730 1.0000000 S 1 1.00 0.16411579128 1.0000000 P 1 1.00 5.99400000 1.0000000 P 1 1.00 1.74500000 1.0000000 P 1 1.00 0.56000000 1.0000000 D 1 1.00 4.29900000 1.0000000 D 1 1.00 1.22300000 1.0000000 F 1 1.00 2.68000000 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0.71383615256E-01 306.57574948 0.34287024634 132.27558802 0.74361403413 S 1 1.00 67.448702235 1.0000000 S 1 1.00 29.209180441 1.0000000 S 1 1.00 14.156509326 1.0000000 S 1 1.00 6.5561506682 1.0000000 S 1 1.00 3.1392847238 1.0000000 S 1 1.00 1.4294631050 1.0000000 S 1 1.00 0.41103390885 1.0000000 S 1 1.00 0.20032453310 1.0000000 S 1 1.00 0.85669928850E-01 1.0000000 P 10 1.00 25198.5042780 0.54758168372E-04 5972.5601381 0.48572462452E-03 1941.9123183 0.27908085625E-02 743.59381104 0.12201505962E-01 315.63828052 0.42666285138E-01 143.96878925 0.11870919141 69.068683164 0.24909407023 34.254305629 0.36061356903 17.371746759 0.29392241832 8.7634555628 0.97829057366E-01 P 5 1.00 228.49024582 -0.24900140765E-02 86.313555488 -0.19482515843E-01 36.751366267 -0.61495071038E-01 8.5365149464 0.47258065062 4.1935128599 1.0236065079 P 1 1.00 2.0464980417 1.0000000 P 1 1.00 0.98000000000 1.0000000 P 1 1.00 0.40534340618 1.0000000 P 1 1.00 0.16655070471 1.0000000 P 1 1.00 0.65981706123E-01 1.0000000 D 7 1.00 479.32599612 0.71722800196E-03 143.96064855 0.64419223046E-02 55.548909224 0.31776498964E-01 23.927581006 0.10276249168 10.988194172 0.22710952843 5.1489356262 0.33477474118 2.3836810892 0.34175986071 D 1 1.00 1.0688204667 1.0000000 D 1 1.00 0.43305693742 1.0000000 D 1 1.00 0.1700000 1.0000000 F 1 1.00 10.181096831 1.0000000 F 1 1.00 3.1280704550 1.0000000 F 1 1.00 0.26400000000 1.0000000 F 1 1.00 0.64400000000 1.0000000 G 1 1.00 0.54650000000 1.0000000 **** Se 0 S 11 1.00 9520446.7743000 0.63309690150E-05 1424984.0802000 0.49267697990E-04 324127.5768200 0.25920249744E-03 91774.8769500 0.10943145743E-02 29932.7257250 0.39706139067E-02 10804.6179050 0.12801187916E-01 4214.0134779 0.36980379417E-01 1747.8116633 0.94461349896E-01 762.12160878 0.20274705434 346.45604141 0.32878956424 163.11569304 0.32300252609 S 4 1.00 2614.5153067 0.79113928518E-02 818.68552756 0.77187739408E-01 318.63398991 0.35672061949 139.04844125 0.75846750004 S 1 1.00 78.348734788 1.0000000 S 1 1.00 31.704290663 1.0000000 S 1 1.00 15.505859269 1.0000000 S 1 1.00 7.3227423625 1.0000000 S 1 1.00 3.4969483549 1.0000000 S 1 1.00 1.6121546085 1.0000000 S 1 1.00 0.49587158541 1.0000000 S 1 1.00 0.24092138175 1.0000000 S 1 1.00 0.10231739397 1.0000000 P 10 1.00 25360.2156150 0.60531790911E-04 5993.7896610 0.53987774437E-03 1943.0741755 0.31130456170E-02 742.35316156 0.13599674694E-01 314.62114597 0.47298958377E-01 143.34748044 0.12981487726 68.673617552 0.26569982215 34.013554117 0.36723195311 17.198099621 0.27478356345 8.5830329629 0.79256169683E-01 P 5 1.00 236.58209146 -0.12271649354E-02 90.576183214 -0.92584627774E-02 39.086689301 -0.28428728384E-01 9.3084344018 0.21201102192 4.6169923084 0.47117589805 P 1 1.00 2.2653477506 1.0000000 P 1 1.00 1.0800000000 1.0000000 P 1 1.00 0.47939328581 1.0000000 P 1 1.00 0.19619983845 1.0000000 P 1 1.00 0.76256339275E-01 1.0000000 D 7 1.00 539.48700124 0.66722955533E-03 162.13394435 0.60399330928E-02 62.661795641 0.30238666507E-01 27.077272889 0.99267892065E-01 12.483003929 0.22358036310 5.8864623136 0.33574682762 2.7519131105 0.34554856483 D 1 1.00 1.2500769617 1.0000000 D 1 1.00 0.51172841843 1.0000000 D 1 1.00 0.2000000 1.0000000 F 1 1.00 11.333391939 1.0000000 F 1 1.00 3.5185505690 1.0000000 F 1 1.00 0.28400000000 1.0000000 F 1 1.00 0.70970000000 1.0000000 G 1 1.00 0.57300000000 1.0000000 **** Br 0 S 11 1.00 10629044.2640000 0.59322104325E-05 1591918.2739000 0.46118980689E-04 362333.9843700 0.24244612378E-03 102643.1114100 0.10231422748E-02 33489.8466680 0.37121984175E-02 12091.2471900 0.11978107933E-01 4716.1908789 0.34682692842E-01 1956.1598080 0.89068331264E-01 853.08595848 0.19330124567 387.96633666 0.32071144956 182.85156613 0.32996797574 S 4 1.00 3240.4086421 0.65905194070E-02 1000.4631935 0.68439609656E-01 383.37301682 0.34495478668 166.03929698 0.82315542085 S 1 1.00 87.919906994 1.0000000 S 1 1.00 35.675840068 1.0000000 S 1 1.00 17.543657842 1.0000000 S 1 1.00 8.4473660433 1.0000000 S 1 1.00 3.9666180616 1.0000000 S 1 1.00 1.8356815987 1.0000000 S 1 1.00 0.59084778776 1.0000000 S 1 1.00 0.28863218421 1.0000000 S 1 1.00 0.12153380537 1.0000000 P 10 1.00 26566.4765790 0.62073657410E-04 6290.5088566 0.55131636217E-03 2043.3178410 0.31680110980E-02 781.67221007 0.13816597290E-01 331.51078945 0.48018539681E-01 151.09198667 0.13162015183 72.395278166 0.26860052203 35.869510844 0.36827391093 18.139906191 0.27108612944 9.0466688944 0.76215338633E-01 P 5 1.00 253.71822146 -0.13729169381E-02 97.250818058 -0.10393811185E-01 42.034897960 -0.32204214612E-01 9.9685673555 0.24224770086 4.9395854745 0.53557868398 P 1 1.00 2.4382845475 1.0000000 P 1 1.00 1.1800000000 1.0000000 P 1 1.00 0.51047564965 1.0000000 P 1 1.00 0.21215851928 1.0000000 P 1 1.00 0.83943604990E-01 1.0000000 D 7 1.00 601.44434484 0.62783723765E-03 180.85718640 0.57205157153E-02 69.986806340 0.29002521527E-01 30.324710300 0.96446989766E-01 14.027909238 0.22065825870 6.6511702082 0.33657642375 3.1354168338 0.34872040582 D 1 1.00 1.4393591843 1.0000000 D 1 1.00 0.59350441438 1.0000000 D 1 1.00 0.2300000 1.0000000 F 1 1.00 12.703062423 1.0000000 F 1 1.00 4.0083455670 1.0000000 F 1 1.00 0.34070000000 1.0000000 F 1 1.00 0.82570000000 1.0000000 G 1 1.00 0.64910000000 1.0000000 **** Kr 0 S 11 1.00 11713823.0080000 0.56915790360E-05 1755253.3979000 0.44214471278E-04 399717.4192400 0.23227813842E-03 113285.7926000 0.97973661050E-03 36977.2052930 0.35537627541E-02 13355.0365800 0.11468673282E-01 5210.9012988 0.33241627469E-01 2162.1137020 0.85620725674E-01 943.29291023 0.18708766876 429.20724331 0.31497583326 202.40720840 0.33406191042 S 4 1.00 3260.4985521 0.73091509287E-02 1011.1069716 0.74040355445E-01 392.44359273 0.35414962222 173.21702132 0.80188286115 S 1 1.00 96.619988467 1.0000000 S 1 1.00 38.158284867 1.0000000 S 1 1.00 18.959517570 1.0000000 S 1 1.00 9.2505996199 1.0000000 S 1 1.00 4.3486517621 1.0000000 S 1 1.00 2.0380324209 1.0000000 S 1 1.00 0.69110152540 1.0000000 S 1 1.00 0.33506065143 1.0000000 S 1 1.00 0.14074441124 1.0000000 P 10 1.00 28609.3357670 0.60526369543E-04 6773.1236364 0.53786288403E-03 2199.8011079 0.30935356550E-02 841.50201590 0.13514318412E-01 356.92110288 0.47090086910E-01 162.71174351 0.12960370449 78.004264994 0.26607435646 38.682579997 0.36775851233 19.589158685 0.27406903542 9.7990863417 0.78773352304E-01 P 5 1.00 261.37786869 -0.16397212361E-02 100.09932146 -0.12034797573E-01 44.012139363 -0.34891485263E-01 10.854010739 0.25212650561 5.4351930182 0.57400781830 P 1 1.00 2.7062805542 1.0000000 P 1 1.00 1.3195633408 1.0000000 P 1 1.00 0.58004455967 1.0000000 P 1 1.00 0.24329976264 1.0000000 P 1 1.00 0.96823725087E-01 1.0000000 D 7 1.00 665.35057386 0.59588702935E-03 200.17995366 0.54594260457E-02 77.545085570 0.27980992479E-01 33.677854345 0.94119165910E-01 15.624928334 0.21825215619 7.4427867423 0.33739971242 3.5336073535 0.35141418853 D 1 1.00 1.6363725142 1.0000000 D 1 1.00 0.67845684728 1.0000000 D 1 1.00 0.2700000 1.0000000 F 1 1.00 14.180116992 1.0000000 F 1 1.00 4.5393183680 1.0000000 F 1 1.00 0.41300000000 1.0000000 F 1 1.00 0.95570000000 1.0000000 G 1 1.00 0.73950000000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-qzvppd-c.g94000066400000000000000000002766671303576675600206770ustar00rootroot00000000000000def2-QZVPPD C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 S 1 1.00 45.3144 1.0 S 1 1.00 6.149 1.0 S 1 1.00 1.68393 1.0 S 1 1.00 0.957278 1.0 S 1 1.00 0.4168 1.0 S 1 1.00 0.21261 1.0 P 1 1.00 3.22865328 1.00000000 P 1 1.00 1.22856824 1.00000000 P 1 1.00 0.51629315 1.00000000 P 1 1.00 0.22450816 1.00000000 D 1 1.00 2.77818064 1.00000000 D 1 1.00 1.01771006 1.00000000 D 1 1.00 0.52759834 1.00000000 F 1 1.00 1.89643296 1.00000000 F 1 1.00 0.67193094 1.00000000 G 1 1.00 2.13088265 1.00000000 S 1 1.00 0.170634 1.0 P 1 1.00 0.194691 1.0 D 1 1.00 0.254659 1.0 ! A. Hellweg, D. Rappoport, to be published. **** He 0 S 1 1.00 73.1306 1.0 S 1 1.00 16.2161 1.0 S 1 1.00 5.3589 1.0 S 1 1.00 2.10351 1.0 S 1 1.00 0.800137 1.0 S 1 1.00 0.406207 1.0 P 1 1.00 8.6905135631 1.0 P 1 1.00 2.5796767548 1.0 P 1 1.00 1.1943303704 1.0 P 1 1.00 0.71278867940 1.0 D 1 1.00 7.2944834617 1.0 D 1 1.00 4.3632208275 1.0 D 1 1.00 1.7345900404 1.0 F 1 1.00 4.3507069127 1.0 F 1 1.00 2.7082979618 1.0 S 1 1.00 0.241098 1.0 P 1 1.00 0.303282 1.0 D 1 1.00 0.363745 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Li 0 S 1 1.00 108.617 1.0 S 1 1.00 22.5397 1.0 S 1 1.00 8.37025 1.0 S 1 1.00 3.78446 1.0 S 1 1.00 2.43213 1.0 S 1 1.00 0.983859 1.0 S 1 1.00 0.445969 1.0 S 1 1.00 0.163467 1.0 S 1 1.00 0.074577 1.0 P 1 1.00 13.7984 1.0 P 1 1.00 4.7962 1.0 P 1 1.00 2.39853 1.0 P 1 1.00 0.446998 1.0 P 1 1.00 0.256322 1.0 P 1 1.00 0.109607 1.0 P 1 1.00 0.0559299 1.0 D 1 1.00 2.0614 1.0 D 1 1.00 0.722639 1.0 D 1 1.00 0.271506 1.0 D 1 1.00 0.125992 1.0 D 1 1.00 0.0602193 1.0 F 1 1.00 0.994707 1.0 F 1 1.00 0.325262 1.0 F 1 1.00 0.186448 1.0 F 1 1.00 0.0639636 1.0 G 1 1.00 0.663344 1.0 G 1 1.00 0.207545 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Be 0 S 1 1.00 176.628 1.0 S 1 1.00 39.6977 1.0 S 1 1.00 11.056 1.0 S 1 1.00 5.34933 1.0 S 1 1.00 2.22641 1.0 S 1 1.00 1.10326 1.0 S 1 1.00 0.388735 1.0 S 1 1.00 0.182593 1.0 S 1 1.00 0.0955477 1.0 P 1 1.00 21.9362 1.0 P 1 1.00 9.17346 1.0 P 1 1.00 3.03509 1.0 P 1 1.00 0.702228 1.0 P 1 1.00 0.33018 1.0 P 1 1.00 0.179826 1.0 P 1 1.00 0.0961955 1.0 D 1 1.00 2.39961 1.0 D 1 1.00 1.09198 1.0 D 1 1.00 0.470667 1.0 D 1 1.00 0.19337 1.0 D 1 1.00 0.104236 1.0 F 1 1.00 1.52696 1.0 F 1 1.00 0.406414 1.0 F 1 1.00 0.143921 1.0 F 1 1.00 0.0579176 1.0 G 1 1.00 0.389438 1.0 G 1 1.00 0.151419 1.0 ! A. Hellweg, D. Rappoport, to be published. **** B 0 S 1 1.00 252.54 1.0 S 1 1.00 57.1851 1.0 S 1 1.00 18.2486 1.0 S 1 1.00 7.67715 1.0 S 1 1.00 3.91872 1.0 S 1 1.00 1.74456 1.0 S 1 1.00 0.704034 1.0 S 1 1.00 0.323573 1.0 S 1 1.00 0.163085 1.0 P 1 1.00 37.0411 1.0 P 1 1.00 10.4481 1.0 P 1 1.00 5.04018 1.0 P 1 1.00 2.24762 1.0 P 1 1.00 1.06158 1.0 P 1 1.00 0.509525 1.0 P 1 1.00 0.261888 1.0 P 1 1.00 0.135744 1.0 D 1 1.00 14.9067 1.0 D 1 1.00 5.86893 1.0 D 1 1.00 2.63244 1.0 D 1 1.00 1.386 1.0 D 1 1.00 0.742048 1.0 D 1 1.00 0.506888 1.0 D 1 1.00 0.245784 1.0 F 1 1.00 4.29775693 1.00000000 F 1 1.00 1.75710885 1.00000000 F 1 1.00 1.09073089 1.00000000 F 1 1.00 0.47390324 1.00000000 F 1 1.00 0.21274953 1.00000000 G 1 1.00 1.70494610 1.00000000 G 1 1.00 0.87447217 1.00000000 G 1 1.00 0.47441651 1.00000000 H 1 1.00 0.96144483 1.00000000 S 1 1.00 0.079973 1.0 P 1 1.00 0.0864544 1.0 D 1 1.00 0.0964884 1.0 F 1 1.00 0.110667 1.0 ! A. Hellweg, D. Rappoport, to be published. **** C 0 S 1 1.00 202.295 1.0 S 1 1.00 51.3313 1.0 S 1 1.00 18.6563 1.0 S 1 1.00 9.75702 1.0 S 1 1.00 2.08742 1.0 S 1 1.00 1.36406 1.0 S 1 1.00 0.755212 1.0 S 1 1.00 0.393118 1.0 S 1 1.00 0.238355 1.0 P 1 1.00 55.2284 1.0 P 1 1.00 14.0178 1.0 P 1 1.00 6.12745 1.0 P 1 1.00 3.21501 1.0 P 1 1.00 1.52354 1.0 P 1 1.00 0.803065 1.0 P 1 1.00 0.39891 1.0 P 1 1.00 0.211955 1.0 D 1 1.00 17.1539 1.0 D 1 1.00 6.5149 1.0 D 1 1.00 3.39514 1.0 D 1 1.00 1.78273 1.0 D 1 1.00 1.02913 1.0 D 1 1.00 0.522022 1.0 D 1 1.00 0.320372 1.0 F 1 1.00 5.44841115 1.00000000 F 1 1.00 2.26301396 1.00000000 F 1 1.00 1.73897844 1.00000000 F 1 1.00 0.72979487 1.00000000 F 1 1.00 0.34863256 1.00000000 G 1 1.00 2.81277615 1.00000000 G 1 1.00 1.34955758 1.00000000 G 1 1.00 0.71325674 1.00000000 H 1 1.00 1.48693611 1.00000000 S 1 1.00 0.139405 1.0 P 1 1.00 0.136589 1.0 D 1 1.00 0.144917 1.0 F 1 1.00 0.167119 1.0 ! A. Hellweg, D. Rappoport, to be published. **** N 0 S 1 1.00 270.16 1.0 S 1 1.00 65.5655 1.0 S 1 1.00 26.1581 1.0 S 1 1.00 12.1539 1.0 S 1 1.00 2.93899 1.0 S 1 1.00 1.74277 1.0 S 1 1.00 0.970756 1.0 S 1 1.00 0.431318 1.0 S 1 1.00 0.265722 1.0 P 1 1.00 75.0137 1.0 P 1 1.00 20.646 1.0 P 1 1.00 8.50289 1.0 P 1 1.00 3.51896 1.0 P 1 1.00 2.17404 1.0 P 1 1.00 0.852831 1.0 P 1 1.00 0.453657 1.0 P 1 1.00 0.323403 1.0 D 1 1.00 21.1146 1.0 D 1 1.00 7.10001 1.0 D 1 1.00 3.57592 1.0 D 1 1.00 2.04643 1.0 D 1 1.00 1.25245 1.0 D 1 1.00 0.631629 1.0 D 1 1.00 0.311297 1.0 F 1 1.00 8.47976509 1.00000000 F 1 1.00 3.61735700 1.00000000 F 1 1.00 2.49535994 1.00000000 F 1 1.00 1.03313399 1.00000000 F 1 1.00 0.48153351 1.00000000 G 1 1.00 4.18508470 1.00000000 G 1 1.00 1.92553488 1.00000000 G 1 1.00 0.97077363 1.00000000 H 1 1.00 2.12819152 1.00000000 S 1 1.00 0.144423 1.0 P 1 1.00 0.171265 1.0 D 1 1.00 0.210983 1.0 F 1 1.00 0.248565 1.0 ! A. Hellweg, D. Rappoport, to be published. **** O 0 S 1 1.00 343.426 1.0 S 1 1.00 83.0000 1.0 S 1 1.00 31.1738 1.0 S 1 1.00 16.5047 1.0 S 1 1.00 3.64359 1.0 S 1 1.00 2.37441 1.0 S 1 1.00 1.12253 1.0 S 1 1.00 0.547973 1.0 S 1 1.00 0.251004 1.0 P 1 1.00 80.3893 1.0 P 1 1.00 25.6196 1.0 P 1 1.00 12.2932 1.0 P 1 1.00 5.4589 1.0 P 1 1.00 2.81808 1.0 P 1 1.00 1.46718 1.0 P 1 1.00 0.683773 1.0 P 1 1.00 0.393259 1.0 D 1 1.00 25.6482 1.0 D 1 1.00 9.6675 1.0 D 1 1.00 4.75277 1.0 D 1 1.00 2.44981 1.0 D 1 1.00 1.35546 1.0 D 1 1.00 0.739093 1.0 D 1 1.00 0.292764 1.0 F 1 1.00 10.502388090 1.0000000000 F 1 1.00 4.4495593000 1.0000000000 F 1 1.00 2.9580200500 1.0000000000 F 1 1.00 1.3208390600 1.0000000000 F 1 1.00 0.73872352000 1.0000000000 G 1 1.00 4.9476228900 1.0000000000 G 1 1.00 2.5401950000 1.0000000000 G 1 1.00 1.2595085000 1.0000000000 H 1 1.00 2.7655405000 1.0000000000 S 1 1.00 0.0763952 1.0 P 1 1.00 0.16094 1.0 D 1 1.00 0.112231 1.0 F 1 1.00 0.249902 1.0 ! A. Hellweg, D. Rappoport, to be published. **** F 0 S 1 1.00 418.432 1.0 S 1 1.00 95.5845 1.0 S 1 1.00 41.1759 1.0 S 1 1.00 16.6447 1.0 S 1 1.00 4.57422 1.0 S 1 1.00 2.94621 1.0 S 1 1.00 1.45854 1.0 S 1 1.00 0.634386 1.0 S 1 1.00 0.318111 1.0 P 1 1.00 115.414 1.0 P 1 1.00 32.5643 1.0 P 1 1.00 16.5132 1.0 P 1 1.00 5.86894 1.0 P 1 1.00 3.49302 1.0 P 1 1.00 1.84889 1.0 P 1 1.00 0.873951 1.0 P 1 1.00 0.49419 1.0 D 1 1.00 32.628 1.0 D 1 1.00 12.9438 1.0 D 1 1.00 5.69488 1.0 D 1 1.00 3.04114 1.0 D 1 1.00 1.57021 1.0 D 1 1.00 0.896962 1.0 D 1 1.00 0.371101 1.0 F 1 1.00 13.81218602 1.00000000 F 1 1.00 5.97240449 1.00000000 F 1 1.00 4.03403023 1.00000000 F 1 1.00 1.82257243 1.00000000 F 1 1.00 1.01943846 1.00000000 G 1 1.00 6.49041837 1.00000000 G 1 1.00 3.35788336 1.00000000 G 1 1.00 1.74360625 1.00000000 H 1 1.00 3.56949324 1.00000000 S 1 1.00 0.0934197 1.0 P 1 1.00 0.212321 1.0 D 1 1.00 0.133797 1.0 F 1 1.00 0.335191 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ne 0 S 1 1.00 522.238 1.0 S 1 1.00 110 1.0 S 1 1.00 55.2844 1.0 S 1 1.00 19.0692 1.0 S 1 1.00 6.02475 1.0 S 1 1.00 3.27601 1.0 S 1 1.00 1.4991 1.0 S 1 1.00 0.70479 1.0 S 1 1.00 0.335473 1.0 P 1 1.00 136.169 1.0 P 1 1.00 39.5257 1.0 P 1 1.00 21.0177 1.0 P 1 1.00 7.20186 1.0 P 1 1.00 3.91497 1.0 P 1 1.00 2.11148 1.0 P 1 1.00 1.07553 1.0 P 1 1.00 0.611671 1.0 D 1 1.00 38.1967 1.0 D 1 1.00 16.0637 1.0 D 1 1.00 6.74951 1.0 D 1 1.00 3.70209 1.0 D 1 1.00 1.87989 1.0 D 1 1.00 0.937028 1.0 D 1 1.00 0.41005 1.0 F 1 1.00 13.3090 1.0 F 1 1.00 6.59876 1.0 F 1 1.00 3.04656 1.0 F 1 1.00 2.09380 1.0 F 1 1.00 1.03607 1.0 G 1 1.00 8.28581 1.0 G 1 1.00 4.24027 1.0 G 1 1.00 2.29250 1.0 H 1 1.00 4.49231 1.0 S 1 1.00 0.187819 1.0 P 1 1.00 0.303425 1.0 D 1 1.00 0.304615 1.0 F 1 1.00 0.44521 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Na 0 S 1 1.00 738.39 1.0 S 1 1.00 166.761 1.0 S 1 1.00 49.463 1.0 S 1 1.00 18.323 1.0 S 1 1.00 9.83347 1.0 S 1 1.00 5.87447 1.0 S 1 1.00 3.4427 1.0 S 1 1.00 1.8293 1.0 S 1 1.00 0.781755 1.0 S 1 1.00 0.339646 1.0 S 1 1.00 0.118288 1.0 S 1 1.00 0.0640725 1.0 P 1 1.00 181.74 1.0 P 1 1.00 45.8852 1.0 P 1 1.00 21.0425 1.0 P 1 1.00 8.01555 1.0 P 1 1.00 4.61047 1.0 P 1 1.00 2.14048 1.0 P 1 1.00 1.11195 1.0 P 1 1.00 0.336434 1.0 P 1 1.00 0.150055 1.0 P 1 1.00 0.0817262 1.0 P 1 1.00 0.044641 1.0 D 1 1.00 30.021 1.0 D 1 1.00 9.71681 1.0 D 1 1.00 6.13239 1.0 D 1 1.00 3.3252 1.0 D 1 1.00 1.99145 1.0 D 1 1.00 0.721653 1.0 D 1 1.00 0.257478 1.0 D 1 1.00 0.12914 1.0 D 1 1.00 0.0514874 1.0 F 1 1.00 15.226 1.0 F 1 1.00 6.74318 1.0 F 1 1.00 3.46466 1.0 F 1 1.00 1.88231 1.0 F 1 1.00 0.617616 1.0 F 1 1.00 0.177537 1.0 F 1 1.00 0.0585559 1.0 G 1 1.00 7.69868 1.0 G 1 1.00 4.19351 1.0 G 1 1.00 0.307837 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mg 0 S 1 1.00 847.92 1.0 S 1 1.00 190.646 1.0 S 1 1.00 62.4785 1.0 S 1 1.00 23.5105 1.0 S 1 1.00 11.3349 1.0 S 1 1.00 5.88574 1.0 S 1 1.00 2.89591 1.0 S 1 1.00 1.22478 1.0 S 1 1.00 0.677426 1.0 S 1 1.00 0.255638 1.0 S 1 1.00 0.115581 1.0 S 1 1.00 0.0665549 1.0 P 1 1.00 217 1.0 P 1 1.00 45.651 1.0 P 1 1.00 28.9324 1.0 P 1 1.00 11.4273 1.0 P 1 1.00 6.8076 1.0 P 1 1.00 2.85786 1.0 P 1 1.00 1.39901 1.0 P 1 1.00 0.44558 1.0 P 1 1.00 0.27134 1.0 P 1 1.00 0.120765 1.0 P 1 1.00 0.0704855 1.0 D 1 1.00 32.1791 1.0 D 1 1.00 10.7925 1.0 D 1 1.00 6.76157 1.0 D 1 1.00 3.64327 1.0 D 1 1.00 1.419 1.0 D 1 1.00 0.745457 1.0 D 1 1.00 0.270482 1.0 D 1 1.00 0.106304 1.0 F 1 1.00 15.2848 1.0 F 1 1.00 8.05694 1.0 F 1 1.00 3.66197 1.0 F 1 1.00 1.54283 1.0 F 1 1.00 0.240775 1.0 F 1 1.00 0.117844 1.0 G 1 1.00 13.0351 1.0 G 1 1.00 7.15191 1.0 G 1 1.00 0.226548 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Al 0 S 1 1.00 514.142 1.0 S 1 1.00 84.7064 1.0 S 1 1.00 38.1251 1.0 S 1 1.00 12.7635 1.0 S 1 1.00 6.98275 1.0 S 1 1.00 4.66906 1.0 S 1 1.00 2.58291 1.0 S 1 1.00 1.29414 1.0 S 1 1.00 0.70775 1.0 S 1 1.00 0.408036 1.0 S 1 1.00 0.195363 1.0 S 1 1.00 0.10948 1.0 P 1 1.00 118.186 1.0 P 1 1.00 53.4555 1.0 P 1 1.00 17.48 1.0 P 1 1.00 8.69473 1.0 P 1 1.00 3.52063 1.0 P 1 1.00 1.905 1.0 P 1 1.00 0.703777 1.0 P 1 1.00 0.417816 1.0 P 1 1.00 0.198282 1.0 P 1 1.00 0.112349 1.0 D 1 1.00 44.5845 1.0 D 1 1.00 14.2529 1.0 D 1 1.00 6.06864 1.0 D 1 1.00 3.14237 1.0 D 1 1.00 1.68081 1.0 D 1 1.00 0.868475 1.0 D 1 1.00 0.53183 1.0 D 1 1.00 0.285361 1.0 D 1 1.00 0.148121 1.0 F 1 1.00 7.3610672305 1.0000000000 F 1 1.00 3.2758038625 1.0000000000 F 1 1.00 1.2976173270 1.0000000000 F 1 1.00 0.52986045044 1.0000000000 F 1 1.00 0.28997998755 1.0000000000 F 1 1.00 0.16935910681 1.0000000000 G 1 1.00 1.7549118072 1.0000000000 G 1 1.00 0.51785875173 1.0000000000 G 1 1.00 0.24524831749 1.0000000000 H 1 1.00 0.50872988782 1.0000000000 S 1 1.00 0.0551058 1.0 P 1 1.00 0.0603027 1.0 D 1 1.00 0.0652259 1.0 F 1 1.00 0.0638969 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Si 0 S 1 1.00 602.823 1.0 S 1 1.00 98.2115 1.0 S 1 1.00 40.3073 1.0 S 1 1.00 17.5636 1.0 S 1 1.00 9.66097 1.0 S 1 1.00 4.60646 1.0 S 1 1.00 2.38665 1.0 S 1 1.00 1.23617 1.0 S 1 1.00 0.640279 1.0 S 1 1.00 0.34884 1.0 S 1 1.00 0.190057 1.0 S 1 1.00 0.0982451 1.0 P 1 1.00 154.869 1.0 P 1 1.00 62.2401 1.0 P 1 1.00 20.6955 1.0 P 1 1.00 11.3206 1.0 P 1 1.00 4.41448 1.0 P 1 1.00 2.56705 1.0 P 1 1.00 1.00406 1.0 P 1 1.00 0.550577 1.0 P 1 1.00 0.279655 1.0 P 1 1.00 0.161823 1.0 D 1 1.00 58.3159 1.0 D 1 1.00 17.5216 1.0 D 1 1.00 5.89371 1.0 D 1 1.00 3.4548 1.0 D 1 1.00 1.84813 1.0 D 1 1.00 0.825157 1.0 D 1 1.00 0.470194 1.0 D 1 1.00 0.265297 1.0 D 1 1.00 0.134632 1.0 F 1 1.00 8.9160731813 1.0000000000 F 1 1.00 3.9621389114 1.0000000000 F 1 1.00 1.8790600476 1.0000000000 F 1 1.00 0.70709129617 1.0000000000 F 1 1.00 0.40315442038 1.0000000000 F 1 1.00 0.21501555354 1.0000000000 G 1 1.00 2.3109706984 1.0000000000 G 1 1.00 0.70626472074 1.0000000000 G 1 1.00 0.35792288122 1.0000000000 H 1 1.00 0.66825252207 1.0000000000 S 1 1.00 0.064175 1.0 P 1 1.00 0.077844 1.0 D 1 1.00 0.0841296 1.0 F 1 1.00 0.0915166 1.0 ! A. Hellweg, D. Rappoport, to be published. **** P 0 S 1 1.00 709.717 1.0 S 1 1.00 119.028 1.0 S 1 1.00 47.8985 1.0 S 1 1.00 20.3003 1.0 S 1 1.00 11.1411 1.0 S 1 1.00 6.2822 1.0 S 1 1.00 3.08083 1.0 S 1 1.00 1.65509 1.0 S 1 1.00 0.818259 1.0 S 1 1.00 0.465623 1.0 S 1 1.00 0.245894 1.0 S 1 1.00 0.112357 1.0 P 1 1.00 212.307 1.0 P 1 1.00 66.729 1.0 P 1 1.00 25.5738 1.0 P 1 1.00 13.5865 1.0 P 1 1.00 5.48752 1.0 P 1 1.00 3.29618 1.0 P 1 1.00 1.20941 1.0 P 1 1.00 0.714618 1.0 P 1 1.00 0.367094 1.0 P 1 1.00 0.192385 1.0 D 1 1.00 73.1696 1.0 D 1 1.00 21.8523 1.0 D 1 1.00 7.61802 1.0 D 1 1.00 4.05461 1.0 D 1 1.00 2.04461 1.0 D 1 1.00 1.03888 1.0 D 1 1.00 0.681465 1.0 D 1 1.00 0.269996 1.0 D 1 1.00 0.160355 1.0 F 1 1.00 10.645240710 1.0000000000 F 1 1.00 4.8706854590 1.0000000000 F 1 1.00 2.2670917997 1.0000000000 F 1 1.00 0.95282944287 1.0000000000 F 1 1.00 0.51941752050 1.0000000000 F 1 1.00 0.27674131065 1.0000000000 G 1 1.00 2.9314734121 1.0000000000 G 1 1.00 0.93612719454 1.0000000000 G 1 1.00 0.47911263123 1.0000000000 H 1 1.00 0.87573835694 1.0000000000 S 1 1.00 0.0294084 1.0 P 1 1.00 0.117284 1.0 D 1 1.00 0.0543331 1.0 F 1 1.00 0.133106 1.0 ! A. Hellweg, D. Rappoport, to be published. **** S 0 S 1 1.00 816.228 1.0 S 1 1.00 138.981 1.0 S 1 1.00 52.45 1.0 S 1 1.00 26.4209 1.0 S 1 1.00 13.7017 1.0 S 1 1.00 6.90973 1.0 S 1 1.00 3.23509 1.0 S 1 1.00 1.71319 1.0 S 1 1.00 1.035 1.0 S 1 1.00 0.609319 1.0 S 1 1.00 0.301607 1.0 S 1 1.00 0.129721 1.0 P 1 1.00 252.772 1.0 P 1 1.00 78.1022 1.0 P 1 1.00 28.5103 1.0 P 1 1.00 15.672 1.0 P 1 1.00 7.33444 1.0 P 1 1.00 3.78143 1.0 P 1 1.00 1.82918 1.0 P 1 1.00 0.884826 1.0 P 1 1.00 0.534862 1.0 P 1 1.00 0.264969 1.0 D 1 1.00 90.3963 1.0 D 1 1.00 27.5466 1.0 D 1 1.00 9.69772 1.0 D 1 1.00 4.94977 1.0 D 1 1.00 2.51535 1.0 D 1 1.00 1.30138 1.0 D 1 1.00 0.768901 1.0 D 1 1.00 0.374111 1.0 D 1 1.00 0.174905 1.0 F 1 1.00 12.276131605 1.0000000000 F 1 1.00 5.0246237407 1.0000000000 F 1 1.00 2.3432991679 1.0000000000 F 1 1.00 1.2647947272 1.0000000000 F 1 1.00 0.73122191804 1.0000000000 F 1 1.00 0.36086017232 1.0000000000 G 1 1.00 3.4634661735 1.0000000000 G 1 1.00 1.1867413008 1.0000000000 G 1 1.00 0.57655948880 1.0000000000 H 1 1.00 1.0179355003 1.0000000000 S 1 1.00 0.0468137 1.0 P 1 1.00 0.105433 1.0 D 1 1.00 0.0634107 1.0 F 1 1.00 0.135496 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cl 0 S 1 1.00 926.611 1.0 S 1 1.00 172.466 1.0 S 1 1.00 58.3118 1.0 S 1 1.00 28.2606 1.0 S 1 1.00 16.19 1.0 S 1 1.00 8.17366 1.0 S 1 1.00 3.90482 1.0 S 1 1.00 2.07883 1.0 S 1 1.00 1.27103 1.0 S 1 1.00 0.800322 1.0 S 1 1.00 0.31789 1.0 S 1 1.00 0.16378 1.0 P 1 1.00 302.062 1.0 P 1 1.00 71.1964 1.0 P 1 1.00 34.17 1.0 P 1 1.00 16.2811 1.0 P 1 1.00 7.75752 1.0 P 1 1.00 4.30525 1.0 P 1 1.00 2.28364 1.0 P 1 1.00 1.21132 1.0 P 1 1.00 0.623906 1.0 P 1 1.00 0.33516 1.0 D 1 1.00 119.809 1.0 D 1 1.00 37.0401 1.0 D 1 1.00 12.4526 1.0 D 1 1.00 7.70041 1.0 D 1 1.00 3.96744 1.0 D 1 1.00 1.67759 1.0 D 1 1.00 0.987833 1.0 D 1 1.00 0.494482 1.0 D 1 1.00 0.220705 1.0 F 1 1.00 15.169300936 1.0000000000 F 1 1.00 5.9643244460 1.0000000000 F 1 1.00 2.7874498788 1.0000000000 F 1 1.00 1.6887788806 1.0000000000 F 1 1.00 0.94776135270 1.0000000000 F 1 1.00 0.43653876396 1.0000000000 G 1 1.00 4.2424168679 1.0000000000 G 1 1.00 1.5009282424 1.0000000000 G 1 1.00 0.72255390768 1.0000000000 H 1 1.00 1.2422554159 1.0000000000 S 1 1.00 0.0661666 1.0 P 1 1.00 0.136114 1.0 D 1 1.00 0.090679 1.0 F 1 1.00 0.176781 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ar 0 S 1 1.00 1018.62 1.0 S 1 1.00 237.325 1.0 S 1 1.00 62.049 1.0 S 1 1.00 31.2647 1.0 S 1 1.00 18.1525 1.0 S 1 1.00 9.99734 1.0 S 1 1.00 4.63125 1.0 S 1 1.00 2.5709 1.0 S 1 1.00 1.32597 1.0 S 1 1.00 0.904148 1.0 S 1 1.00 0.351171 1.0 S 1 1.00 0.231474 1.0 P 1 1.00 315.312 1.0 P 1 1.00 113.173 1.0 P 1 1.00 31.4211 1.0 P 1 1.00 23.6205 1.0 P 1 1.00 10.3136 1.0 P 1 1.00 4.97524 1.0 P 1 1.00 2.04948 1.0 P 1 1.00 1.37681 1.0 P 1 1.00 0.792861 1.0 P 1 1.00 0.398197 1.0 D 1 1.00 126.424 1.0 D 1 1.00 40.6022 1.0 D 1 1.00 15.0466 1.0 D 1 1.00 7.97242 1.0 D 1 1.00 3.99495 1.0 D 1 1.00 1.70953 1.0 D 1 1.00 1.268 1.0 D 1 1.00 0.565544 1.0 D 1 1.00 0.257863 1.0 F 1 1.00 18.300657914 1.0000000000 F 1 1.00 7.9615730273 1.0000000000 F 1 1.00 3.5545083768 1.0000000000 F 1 1.00 1.9293748974 1.0000000000 F 1 1.00 1.1202405566 1.0000000000 F 1 1.00 0.54978931186 1.0000000000 G 1 1.00 5.1967675263 1.0000000000 G 1 1.00 1.8512921158 1.0000000000 G 1 1.00 0.91144690895 1.0000000000 H 1 1.00 1.5143551014 1.0000000000 S 1 1.00 0.0438035 1.0 P 1 1.00 0.182925 1.0 D 1 1.00 0.179671 1.0 F 1 1.00 0.244713 1.0 ! A. Hellweg, D. Rappoport, to be published. **** K 0 S 1 1.00 1035.39 1.0 S 1 1.00 149.854 1.0 S 1 1.00 65.3983 1.0 S 1 1.00 25.6226 1.0 S 1 1.00 11.3922 1.0 S 1 1.00 5.69071 1.0 S 1 1.00 3.75874 1.0 S 1 1.00 1.89386 1.0 S 1 1.00 1.15974 1.0 S 1 1.00 0.575285 1.0 S 1 1.00 0.284704 1.0 S 1 1.00 0.113506 1.0 S 1 1.00 0.0541114 1.0 S 1 1.00 0.0329714 1.0 P 1 1.00 86.8855 1.0 P 1 1.00 47.2253 1.0 P 1 1.00 22.2377 1.0 P 1 1.00 6.07263 1.0 P 1 1.00 4.01308 1.0 P 1 1.00 2.86042 1.0 P 1 1.00 1.95009 1.0 P 1 1.00 0.887479 1.0 P 1 1.00 0.496756 1.0 P 1 1.00 0.18612 1.0 P 1 1.00 0.0908541 1.0 P 1 1.00 0.0502419 1.0 P 1 1.00 0.0343246 1.0 D 1 1.00 51.6943 1.0 D 1 1.00 14.8102 1.0 D 1 1.00 6.62422 1.0 D 1 1.00 2.1724 1.0 D 1 1.00 1.09654 1.0 D 1 1.00 0.650373 1.0 D 1 1.00 0.332332 1.0 D 1 1.00 0.166357 1.0 D 1 1.00 0.0802548 1.0 F 1 1.00 22.3948 1.0 F 1 1.00 7.03942 1.0 F 1 1.00 2.80789 1.0 F 1 1.00 1.72571 1.0 F 1 1.00 0.935975 1.0 F 1 1.00 0.439724 1.0 F 1 1.00 0.161507 1.0 F 1 1.00 0.118465 1.0 G 1 1.00 11.1752 1.0 G 1 1.00 3.16431 1.0 G 1 1.00 1.3341 1.0 G 1 1.00 0.497061 1.0 G 1 1.00 0.161273 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ca 0 S 1 1.00 1090.37 1.0 S 1 1.00 160.219 1.0 S 1 1.00 71.7131 1.0 S 1 1.00 28.9869 1.0 S 1 1.00 13.5467 1.0 S 1 1.00 7.50422 1.0 S 1 1.00 5.31035 1.0 S 1 1.00 2.72359 1.0 S 1 1.00 1.43775 1.0 S 1 1.00 0.694726 1.0 S 1 1.00 0.392688 1.0 S 1 1.00 0.161123 1.0 S 1 1.00 0.0833472 1.0 S 1 1.00 0.0456122 1.0 P 1 1.00 87.5165 1.0 P 1 1.00 46.7953 1.0 P 1 1.00 21.8407 1.0 P 1 1.00 8.602 1.0 P 1 1.00 4.82916 1.0 P 1 1.00 2.70901 1.0 P 1 1.00 1.62469 1.0 P 1 1.00 0.755232 1.0 P 1 1.00 0.414473 1.0 P 1 1.00 0.227464 1.0 P 1 1.00 0.135045 1.0 P 1 1.00 0.0778214 1.0 P 1 1.00 0.050202 1.0 D 1 1.00 52.3625 1.0 D 1 1.00 14.9279 1.0 D 1 1.00 7.23594 1.0 D 1 1.00 2.60292 1.0 D 1 1.00 1.18924 1.0 D 1 1.00 0.702372 1.0 D 1 1.00 0.39108 1.0 D 1 1.00 0.200618 1.0 D 1 1.00 0.0772436 1.0 F 1 1.00 22.9327 1.0 F 1 1.00 7.39904 1.0 F 1 1.00 3.37931 1.0 F 1 1.00 1.66633 1.0 F 1 1.00 0.95748 1.0 F 1 1.00 0.488917 1.0 F 1 1.00 0.183017 1.0 F 1 1.00 0.100856 1.0 G 1 1.00 11.8057 1.0 G 1 1.00 3.63896 1.0 G 1 1.00 1.46611 1.0 G 1 1.00 0.567267 1.0 G 1 1.00 0.263661 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sc 0 S 1 1.00 1229.48 1.0 S 1 1.00 166.907 1.0 S 1 1.00 76.8757 1.0 S 1 1.00 35.6337 1.0 S 1 1.00 17.8655 1.0 S 1 1.00 10.6842 1.0 S 1 1.00 6.19264 1.0 S 1 1.00 3.9438 1.0 S 1 1.00 1.94837 1.0 S 1 1.00 1.10051 1.0 S 1 1.00 0.473515 1.0 S 1 1.00 0.233947 1.0 S 1 1.00 0.119035 1.0 S 1 1.00 0.0594908 1.0 S 1 1.00 0.0238392 1.0 P 1 1.00 415.554 1.0 P 1 1.00 113.482 1.0 P 1 1.00 43.8615 1.0 P 1 1.00 18.9219 1.0 P 1 1.00 10.5883 1.0 P 1 1.00 6.29801 1.0 P 1 1.00 3.39742 1.0 P 1 1.00 1.50673 1.0 P 1 1.00 0.9609 1.0 P 1 1.00 0.256436 1.0 P 1 1.00 0.183229 1.0 P 1 1.00 0.100575 1.0 P 1 1.00 0.0530932 1.0 D 1 1.00 65.9583 1.0 D 1 1.00 18.013 1.0 D 1 1.00 8.49683 1.0 D 1 1.00 3.63589 1.0 D 1 1.00 1.87958 1.0 D 1 1.00 1.09337 1.0 D 1 1.00 0.651738 1.0 D 1 1.00 0.295341 1.0 D 1 1.00 0.150273 1.0 D 1 1.00 0.0686446 1.0 D 1 1.00 0.0262774 1.0 F 1 1.00 33.033 1.0 F 1 1.00 11.1027 1.0 F 1 1.00 4.16466 1.0 F 1 1.00 2.08493 1.0 F 1 1.00 1.03472 1.0 F 1 1.00 0.468396 1.0 F 1 1.00 0.272325 1.0 F 1 1.00 0.141557 1.0 G 1 1.00 10.4152 1.0 G 1 1.00 3.22738 1.0 G 1 1.00 2.0744 1.0 G 1 1.00 1.05501 1.0 G 1 1.00 0.567758 1.0 G 1 1.00 0.283475 1.0 G 1 1.00 0.167979 1.0 H 1 1.00 3.49996 1.0 H 1 1.00 1.77907 1.0 H 1 1.00 1.09052 1.0 H 1 1.00 0.597091 1.0 H 1 1.00 0.221573 1.0 I 1 1.00 0.885233 1.0 I 1 1.00 0.254642 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ti 0 S 1 1.00 1342.34 1.0 S 1 1.00 184.509 1.0 S 1 1.00 82.6884 1.0 S 1 1.00 38.9205 1.0 S 1 1.00 19.0081 1.0 S 1 1.00 10.4168 1.0 S 1 1.00 5.68524 1.0 S 1 1.00 3.56722 1.0 S 1 1.00 1.75302 1.0 S 1 1.00 0.910414 1.0 S 1 1.00 0.459686 1.0 S 1 1.00 0.229484 1.0 S 1 1.00 0.124261 1.0 S 1 1.00 0.0639304 1.0 S 1 1.00 0.0337395 1.0 P 1 1.00 454.959 1.0 P 1 1.00 123.608 1.0 P 1 1.00 47.8696 1.0 P 1 1.00 21.0136 1.0 P 1 1.00 11.8451 1.0 P 1 1.00 7.18145 1.0 P 1 1.00 3.33929 1.0 P 1 1.00 1.69574 1.0 P 1 1.00 0.9743 1.0 P 1 1.00 0.351957 1.0 P 1 1.00 0.165173 1.0 P 1 1.00 0.0973577 1.0 P 1 1.00 0.0589511 1.0 D 1 1.00 76.252 1.0 D 1 1.00 21.5283 1.0 D 1 1.00 12.2214 1.0 D 1 1.00 4.35064 1.0 D 1 1.00 2.80002 1.0 D 1 1.00 1.33333 1.0 D 1 1.00 0.855198 1.0 D 1 1.00 0.350627 1.0 D 1 1.00 0.173364 1.0 D 1 1.00 0.092955 1.0 D 1 1.00 0.0449883 1.0 F 1 1.00 38.5535 1.0 F 1 1.00 13.192 1.0 F 1 1.00 5.87994 1.0 F 1 1.00 2.92766 1.0 F 1 1.00 1.40735 1.0 F 1 1.00 0.807848 1.0 F 1 1.00 0.484201 1.0 F 1 1.00 0.249075 1.0 G 1 1.00 12.7851 1.0 G 1 1.00 5.72724 1.0 G 1 1.00 3.10005 1.0 G 1 1.00 1.46322 1.0 G 1 1.00 0.808749 1.0 G 1 1.00 0.436624 1.0 G 1 1.00 0.298081 1.0 H 1 1.00 4.92402 1.0 H 1 1.00 2.20271 1.0 H 1 1.00 1.49327 1.0 H 1 1.00 0.767041 1.0 H 1 1.00 0.411507 1.0 I 1 1.00 1.89721 1.0 I 1 1.00 0.566805 1.0 ! A. Hellweg, D. Rappoport, to be published. **** V 0 S 1 1.00 1482.85 1.0 S 1 1.00 212.461 1.0 S 1 1.00 91.8996 1.0 S 1 1.00 40.7182 1.0 S 1 1.00 21.547 1.0 S 1 1.00 12.0571 1.0 S 1 1.00 6.35579 1.0 S 1 1.00 3.95265 1.0 S 1 1.00 2.15441 1.0 S 1 1.00 1.07851 1.0 S 1 1.00 0.462994 1.0 S 1 1.00 0.224052 1.0 S 1 1.00 0.12016 1.0 S 1 1.00 0.0631377 1.0 S 1 1.00 0.033176 1.0 P 1 1.00 504.001 1.0 P 1 1.00 141.307 1.0 P 1 1.00 52.4065 1.0 P 1 1.00 22.1579 1.0 P 1 1.00 12.8486 1.0 P 1 1.00 8.1616 1.0 P 1 1.00 4.02897 1.0 P 1 1.00 2.13869 1.0 P 1 1.00 1.01941 1.0 P 1 1.00 0.401945 1.0 P 1 1.00 0.183948 1.0 P 1 1.00 0.106362 1.0 P 1 1.00 0.0614614 1.0 D 1 1.00 88.0969 1.0 D 1 1.00 25.5493 1.0 D 1 1.00 11.5166 1.0 D 1 1.00 5.99335 1.0 D 1 1.00 3.36093 1.0 D 1 1.00 1.62487 1.0 D 1 1.00 0.96824 1.0 D 1 1.00 0.408434 1.0 D 1 1.00 0.202823 1.0 D 1 1.00 0.101071 1.0 D 1 1.00 0.0509741 1.0 F 1 1.00 36.0771 1.0 F 1 1.00 12.956 1.0 F 1 1.00 5.72929 1.0 F 1 1.00 3.23433 1.0 F 1 1.00 1.77747 1.0 F 1 1.00 0.850933 1.0 F 1 1.00 0.453353 1.0 F 1 1.00 0.241553 1.0 G 1 1.00 15.4503 1.0 G 1 1.00 6.92371 1.0 G 1 1.00 3.76345 1.0 G 1 1.00 1.88669 1.0 G 1 1.00 0.975997 1.0 G 1 1.00 0.542095 1.0 G 1 1.00 0.280356 1.0 H 1 1.00 5.54142 1.0 H 1 1.00 3.33061 1.0 H 1 1.00 1.49158 1.0 H 1 1.00 0.848946 1.0 H 1 1.00 0.434478 1.0 I 1 1.00 3.36866 1.0 I 1 1.00 0.933421 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cr 0 S 1 1.00 1549.39 1.0 S 1 1.00 249.944 1.0 S 1 1.00 100.416 1.0 S 1 1.00 41.261 1.0 S 1 1.00 23.1857 1.0 S 1 1.00 13.5171 1.0 S 1 1.00 7.02616 1.0 S 1 1.00 4.41112 1.0 S 1 1.00 2.49914 1.0 S 1 1.00 1.32374 1.0 S 1 1.00 0.596913 1.0 S 1 1.00 0.325212 1.0 S 1 1.00 0.170627 1.0 S 1 1.00 0.0921992 1.0 S 1 1.00 0.0477783 1.0 P 1 1.00 470.998 1.0 P 1 1.00 148.491 1.0 P 1 1.00 58.2748 1.0 P 1 1.00 24.2748 1.0 P 1 1.00 14.6183 1.0 P 1 1.00 9.26920 1.0 P 1 1.00 4.31789 1.0 P 1 1.00 2.10316 1.0 P 1 1.00 1.28183 1.0 P 1 1.00 0.505678 1.0 P 1 1.00 0.233283 1.0 P 1 1.00 0.129266 1.0 P 1 1.00 0.0717044 1.0 D 1 1.00 87.5966 1.0 D 1 1.00 28.9752 1.0 D 1 1.00 15.8626 1.0 D 1 1.00 8.94551 1.0 D 1 1.00 4.26655 1.0 D 1 1.00 1.66701 1.0 D 1 1.00 1.06157 1.0 D 1 1.00 0.503188 1.0 D 1 1.00 0.212091 1.0 D 1 1.00 0.114211 1.0 D 1 1.00 0.0639095 1.0 F 1 1.00 39.7541 1.0 F 1 1.00 14.0000 1.0 F 1 1.00 5.78770 1.0 F 1 1.00 3.30027 1.0 F 1 1.00 1.75171 1.0 F 1 1.00 0.913278 1.0 F 1 1.00 0.411539 1.0 F 1 1.00 0.193905 1.0 G 1 1.00 16.6769 1.0 G 1 1.00 6.80000 1.0 G 1 1.00 3.88356 1.0 G 1 1.00 1.95962 1.0 G 1 1.00 0.874888 1.0 G 1 1.00 0.418379 1.0 G 1 1.00 0.224346 1.0 H 1 1.00 8.24349 1.0 H 1 1.00 4.11523 1.0 H 1 1.00 2.01338 1.0 H 1 1.00 1.02859 1.0 H 1 1.00 0.538092 1.0 I 1 1.00 4.58703 1.0 I 1 1.00 1.29788 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mn 0 S 1 1.00 1718.79 1.0 S 1 1.00 303.335 1.0 S 1 1.00 120.409 1.0 S 1 1.00 44.9571 1.0 S 1 1.00 25.1062 1.0 S 1 1.00 14.3019 1.0 S 1 1.00 7.78634 1.0 S 1 1.00 4.93363 1.0 S 1 1.00 2.90503 1.0 S 1 1.00 1.64531 1.0 S 1 1.00 0.764005 1.0 S 1 1.00 0.420111 1.0 S 1 1.00 0.212795 1.0 S 1 1.00 0.114612 1.0 S 1 1.00 0.052933 1.0 P 1 1.00 525.369 1.0 P 1 1.00 167.582 1.0 P 1 1.00 65.1475 1.0 P 1 1.00 27.1303 1.0 P 1 1.00 16.1422 1.0 P 1 1.00 10.1278 1.0 P 1 1.00 4.82457 1.0 P 1 1.00 2.41249 1.0 P 1 1.00 1.37389 1.0 P 1 1.00 0.497337 1.0 P 1 1.00 0.209811 1.0 P 1 1.00 0.124726 1.0 P 1 1.00 0.0683029 1.0 D 1 1.00 98.809 1.0 D 1 1.00 35.2836 1.0 D 1 1.00 20.6071 1.0 D 1 1.00 12.0726 1.0 D 1 1.00 4.61174 1.0 D 1 1.00 1.94428 1.0 D 1 1.00 1.06572 1.0 D 1 1.00 0.445616 1.0 D 1 1.00 0.228885 1.0 D 1 1.00 0.129902 1.0 D 1 1.00 0.0689308 1.0 F 1 1.00 43.6483 1.0 F 1 1.00 15.1121 1.0 F 1 1.00 6.53737 1.0 F 1 1.00 4.02186 1.0 F 1 1.00 1.88898 1.0 F 1 1.00 1.08501 1.0 F 1 1.00 0.497733 1.0 F 1 1.00 0.18886 1.0 G 1 1.00 17.8794 1.0 G 1 1.00 7.93776 1.0 G 1 1.00 5.29598 1.0 G 1 1.00 2.45111 1.0 G 1 1.00 1.2751 1.0 G 1 1.00 0.778064 1.0 G 1 1.00 0.336237 1.0 H 1 1.00 9.30000 1.0 H 1 1.00 4.93947 1.0 H 1 1.00 2.19761 1.0 H 1 1.00 0.965948 1.0 H 1 1.00 0.426254 1.0 I 1 1.00 5.54112 1.0 I 1 1.00 1.70882 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Fe 0 S 1 1.00 2008.5 1.0 S 1 1.00 393.814 1.0 S 1 1.00 149.687 1.0 S 1 1.00 47.7858 1.0 S 1 1.00 25.8199 1.0 S 1 1.00 14.7976 1.0 S 1 1.00 8.31745 1.0 S 1 1.00 5.65541 1.0 S 1 1.00 3.46995 1.0 S 1 1.00 1.95572 1.0 S 1 1.00 0.93968 1.0 S 1 1.00 0.548285 1.0 S 1 1.00 0.271188 1.0 S 1 1.00 0.123042 1.0 S 1 1.00 0.062949 1.0 P 1 1.00 524.515 1.0 P 1 1.00 165.726 1.0 P 1 1.00 70.5613 1.0 P 1 1.00 29.7077 1.0 P 1 1.00 17.4842 1.0 P 1 1.00 10.5863 1.0 P 1 1.00 5.37895 1.0 P 1 1.00 2.60000 1.0 P 1 1.00 1.30000 1.0 P 1 1.00 0.555435 1.0 P 1 1.00 0.229296 1.0 P 1 1.00 0.13428 1.0 P 1 1.00 0.0696383 1.0 D 1 1.00 102.458 1.0 D 1 1.00 40.7168 1.0 D 1 1.00 24.0578 1.0 D 1 1.00 12.7734 1.0 D 1 1.00 5.48630 1.0 D 1 1.00 2.35848 1.0 D 1 1.00 1.40608 1.0 D 1 1.00 0.667797 1.0 D 1 1.00 0.469243 1.0 D 1 1.00 0.256402 1.0 D 1 1.00 0.10963 1.0 F 1 1.00 45.7411 1.0 F 1 1.00 10.8003 1.0 F 1 1.00 7.60435 1.0 F 1 1.00 3.84910 1.0 F 1 1.00 2.10566 1.0 F 1 1.00 1.02175 1.0 F 1 1.00 0.599269 1.0 F 1 1.00 0.230106 1.0 G 1 1.00 21.9375 1.0 G 1 1.00 8.70445 1.0 G 1 1.00 6.40804 1.0 G 1 1.00 2.92498 1.0 G 1 1.00 1.60561 1.0 G 1 1.00 0.898985 1.0 G 1 1.00 0.409135 1.0 H 1 1.00 10.7736 1.0 H 1 1.00 5.74876 1.0 H 1 1.00 2.58946 1.0 H 1 1.00 1.14057 1.0 H 1 1.00 0.438676 1.0 I 1 1.00 6.60582 1.0 I 1 1.00 2.04129 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Co 0 S 1 1.00 2789.13 1.0 S 1 1.00 561.534 1.0 S 1 1.00 215.56 1.0 S 1 1.00 51.3731 1.0 S 1 1.00 29.5538 1.0 S 1 1.00 18.0495 1.0 S 1 1.00 11.251 1.0 S 1 1.00 8.23271 1.0 S 1 1.00 5.26142 1.0 S 1 1.00 2.89180 1.0 S 1 1.00 1.17052 1.0 S 1 1.00 0.631136 1.0 S 1 1.00 0.316515 1.0 S 1 1.00 0.139532 1.0 S 1 1.00 0.0703832 1.0 P 1 1.00 513.345 1.0 P 1 1.00 142.941 1.0 P 1 1.00 81.0515 1.0 P 1 1.00 33.7318 1.0 P 1 1.00 19.3869 1.0 P 1 1.00 10.6897 1.0 P 1 1.00 5.67252 1.0 P 1 1.00 2.71206 1.0 P 1 1.00 1.50551 1.0 P 1 1.00 0.638556 1.0 P 1 1.00 0.243339 1.0 P 1 1.00 0.129991 1.0 P 1 1.00 0.0748049 1.0 D 1 1.00 88.6927 1.0 D 1 1.00 40.9561 1.0 D 1 1.00 26.8829 1.0 D 1 1.00 13.5679 1.0 D 1 1.00 6.46303 1.0 D 1 1.00 2.68416 1.0 D 1 1.00 1.66283 1.0 D 1 1.00 0.883637 1.0 D 1 1.00 0.576728 1.0 D 1 1.00 0.252854 1.0 D 1 1.00 0.117875 1.0 F 1 1.00 48.1475 1.0 F 1 1.00 12.5984 1.0 F 1 1.00 8.30436 1.0 F 1 1.00 4.31853 1.0 F 1 1.00 2.38920 1.0 F 1 1.00 1.09473 1.0 F 1 1.00 0.686686 1.0 F 1 1.00 0.26293 1.0 G 1 1.00 22.1367 1.0 G 1 1.00 9.35348 1.0 G 1 1.00 6.09787 1.0 G 1 1.00 3.02520 1.0 G 1 1.00 1.72333 1.0 G 1 1.00 0.919836 1.0 G 1 1.00 0.433898 1.0 H 1 1.00 12.2762 1.0 H 1 1.00 6.61890 1.0 H 1 1.00 2.99035 1.0 H 1 1.00 1.31931 1.0 H 1 1.00 0.502607 1.0 I 1 1.00 7.67021 1.0 I 1 1.00 2.38936 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ni 0 S 1 1.00 3564.51 1.0 S 1 1.00 752.037 1.0 S 1 1.00 304.861 1.0 S 1 1.00 95.8312 1.0 S 1 1.00 49.1169 1.0 S 1 1.00 28.5979 1.0 S 1 1.00 16.3138 1.0 S 1 1.00 10.9994 1.0 S 1 1.00 6.37028 1.0 S 1 1.00 3.15111 1.0 S 1 1.00 1.22408 1.0 S 1 1.00 0.689582 1.0 S 1 1.00 0.330996 1.0 S 1 1.00 0.163201 1.0 S 1 1.00 0.070996 1.0 P 1 1.00 682.799 1.0 P 1 1.00 168.533 1.0 P 1 1.00 76.3435 1.0 P 1 1.00 36.2788 1.0 P 1 1.00 21.1183 1.0 P 1 1.00 12.8473 1.0 P 1 1.00 6.80805 1.0 P 1 1.00 3.18022 1.0 P 1 1.00 1.77321 1.0 P 1 1.00 0.714523 1.0 P 1 1.00 0.276795 1.0 P 1 1.00 0.142724 1.0 P 1 1.00 0.0809219 1.0 D 1 1.00 114.508 1.0 D 1 1.00 44.5424 1.0 D 1 1.00 26.4235 1.0 D 1 1.00 13.4584 1.0 D 1 1.00 7.20790 1.0 D 1 1.00 2.99557 1.0 D 1 1.00 1.82016 1.0 D 1 1.00 0.863312 1.0 D 1 1.00 0.546057 1.0 D 1 1.00 0.289019 1.0 D 1 1.00 0.125811 1.0 F 1 1.00 53.6824 1.0 F 1 1.00 15.0819 1.0 F 1 1.00 8.85454 1.0 F 1 1.00 5.02766 1.0 F 1 1.00 2.61047 1.0 F 1 1.00 1.25863 1.0 F 1 1.00 0.738373 1.0 F 1 1.00 0.330248 1.0 F 1 1.00 0.168625 1.0 G 1 1.00 25.8970 1.0 G 1 1.00 10.0461 1.0 G 1 1.00 6.54481 1.0 G 1 1.00 3.24918 1.0 G 1 1.00 1.98006 1.0 G 1 1.00 0.973497 1.0 G 1 1.00 0.454923 1.0 H 1 1.00 13.8484 1.0 H 1 1.00 7.50639 1.0 H 1 1.00 3.42087 1.0 H 1 1.00 1.49330 1.0 H 1 1.00 0.555266 1.0 I 1 1.00 8.74402 1.0 I 1 1.00 2.73499 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cu 0 S 1 1.00 4392.26 1.0 S 1 1.00 939.994 1.0 S 1 1.00 383.727 1.0 S 1 1.00 119.311 1.0 S 1 1.00 59.4589 1.0 S 1 1.00 33.7872 1.0 S 1 1.00 17.9721 1.0 S 1 1.00 11.4233 1.0 S 1 1.00 6.70042 1.0 S 1 1.00 3.34065 1.0 S 1 1.00 1.11579 1.0 S 1 1.00 0.563722 1.0 S 1 1.00 0.320206 1.0 S 1 1.00 0.137640 1.0 S 1 1.00 0.0683115 1.0 P 1 1.00 870.167 1.0 P 1 1.00 202.352 1.0 P 1 1.00 87.4176 1.0 P 1 1.00 39.9768 1.0 P 1 1.00 21.6722 1.0 P 1 1.00 12.5458 1.0 P 1 1.00 7.18400 1.0 P 1 1.00 3.36133 1.0 P 1 1.00 2.02363 1.0 P 1 1.00 0.830284 1.0 P 1 1.00 0.418378 1.0 P 1 1.00 0.211011 1.0 P 1 1.00 0.106424 1.0 D 1 1.00 145.078 1.0 D 1 1.00 51.3169 1.0 D 1 1.00 29.9481 1.0 D 1 1.00 13.8350 1.0 D 1 1.00 7.51811 1.0 D 1 1.00 3.19853 1.0 D 1 1.00 1.81332 1.0 D 1 1.00 0.783963 1.0 D 1 1.00 0.430357 1.0 D 1 1.00 0.220642 1.0 D 1 1.00 0.115572 1.0 F 1 1.00 59.0238 1.0 F 1 1.00 17.1361 1.0 F 1 1.00 9.31737 1.0 F 1 1.00 5.52550 1.0 F 1 1.00 2.92964 1.0 F 1 1.00 1.68780 1.0 F 1 1.00 0.861135 1.0 F 1 1.00 0.498758 1.0 F 1 1.00 0.296894 1.0 G 1 1.00 30.0267 1.0 G 1 1.00 12.0464 1.0 G 1 1.00 8.56624 1.0 G 1 1.00 3.97857 1.0 G 1 1.00 2.01141 1.0 G 1 1.00 0.856364 1.0 G 1 1.00 0.39184 1.0 H 1 1.00 15.3559 1.0 H 1 1.00 8.46595 1.0 H 1 1.00 3.73601 1.0 H 1 1.00 1.47196 1.0 H 1 1.00 0.543297 1.0 I 1 1.00 9.81260 1.0 I 1 1.00 3.03326 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Zn 0 S 1 1.00 5362.56 1.0 S 1 1.00 1152.07 1.0 S 1 1.00 470.133 1.0 S 1 1.00 145.567 1.0 S 1 1.00 71.9768 1.0 S 1 1.00 40.2639 1.0 S 1 1.00 21.2353 1.0 S 1 1.00 13.3091 1.0 S 1 1.00 7.13184 1.0 S 1 1.00 3.41197 1.0 S 1 1.00 1.48297 1.0 S 1 1.00 0.805688 1.0 S 1 1.00 0.38997 1.0 S 1 1.00 0.164823 1.0 S 1 1.00 0.0791379 1.0 P 1 1.00 1039.30 1.0 P 1 1.00 223.978 1.0 P 1 1.00 95.1963 1.0 P 1 1.00 45.2705 1.0 P 1 1.00 24.9834 1.0 P 1 1.00 14.3920 1.0 P 1 1.00 7.88425 1.0 P 1 1.00 3.96057 1.0 P 1 1.00 2.24693 1.0 P 1 1.00 0.875976 1.0 P 1 1.00 0.343053 1.0 P 1 1.00 0.169815 1.0 P 1 1.00 0.0940919 1.0 D 1 1.00 178.670 1.0 D 1 1.00 63.7511 1.0 D 1 1.00 29.6730 1.0 D 1 1.00 16.9832 1.0 D 1 1.00 8.33651 1.0 D 1 1.00 3.60555 1.0 D 1 1.00 2.12825 1.0 D 1 1.00 0.975445 1.0 D 1 1.00 0.610305 1.0 D 1 1.00 0.317835 1.0 D 1 1.00 0.14178 1.0 F 1 1.00 68.3838 1.0 F 1 1.00 23.6122 1.0 F 1 1.00 10.1587 1.0 F 1 1.00 6.72939 1.0 F 1 1.00 3.31927 1.0 F 1 1.00 1.83247 1.0 F 1 1.00 0.91996 1.0 F 1 1.00 0.487306 1.0 F 1 1.00 0.288203 1.0 G 1 1.00 35.1422 1.0 G 1 1.00 14.6634 1.0 G 1 1.00 9.66003 1.0 G 1 1.00 4.72602 1.0 G 1 1.00 2.57874 1.0 G 1 1.00 1.20025 1.0 G 1 1.00 0.558447 1.0 H 1 1.00 18.3589 1.0 H 1 1.00 9.65601 1.0 H 1 1.00 4.32449 1.0 H 1 1.00 1.86980 1.0 H 1 1.00 0.734817 1.0 I 1 1.00 10.9103 1.0 I 1 1.00 3.45842 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ga 0 S 1 1.00 3031.09 1.0 S 1 1.00 110.510 1.0 S 1 1.00 66.2182 1.0 S 1 1.00 36.9849 1.0 S 1 1.00 25.0720 1.0 S 1 1.00 12.4359 1.0 S 1 1.00 8.07429 1.0 S 1 1.00 4.50939 1.0 S 1 1.00 2.06172 1.0 S 1 1.00 1.11531 1.0 S 1 1.00 0.473319 1.0 S 1 1.00 0.205945 1.0 S 1 1.00 0.123757 1.0 P 1 1.00 408.894 1.0 P 1 1.00 174.895 1.0 P 1 1.00 74.2759 1.0 P 1 1.00 24.9481 1.0 P 1 1.00 15.8813 1.0 P 1 1.00 7.97727 1.0 P 1 1.00 4.30281 1.0 P 1 1.00 2.46857 1.0 P 1 1.00 0.979258 1.0 P 1 1.00 0.521755 1.0 P 1 1.00 0.228523 1.0 P 1 1.00 0.11695 1.0 D 1 1.00 313.380 1.0 D 1 1.00 78.7793 1.0 D 1 1.00 35.5003 1.0 D 1 1.00 16.7551 1.0 D 1 1.00 9.24276 1.0 D 1 1.00 3.89728 1.0 D 1 1.00 2.58461 1.0 D 1 1.00 0.917919 1.0 D 1 1.00 0.449028 1.0 D 1 1.00 0.228078 1.0 D 1 1.00 0.130518 1.0 F 1 1.00 53.9623 1.0 F 1 1.00 18.8113 1.0 F 1 1.00 9.48241 1.0 F 1 1.00 4.54418 1.0 F 1 1.00 2.76642 1.0 F 1 1.00 1.17994 1.0 F 1 1.00 0.61306 1.0 F 1 1.00 0.296803 1.0 F 1 1.00 0.143436 1.0 G 1 1.00 32.0272 1.0 G 1 1.00 11.2725 1.0 G 1 1.00 4.60860 1.0 G 1 1.00 2.05661 1.0 G 1 1.00 1.05267 1.0 G 1 1.00 0.548146 1.0 G 1 1.00 0.29541 1.0 H 1 1.00 17.9287 1.0 H 1 1.00 9.97533 1.0 H 1 1.00 4.18150 1.0 H 1 1.00 1.36135 1.0 H 1 1.00 0.531683 1.0 I 1 1.00 1.17255 1.0 S 1 1.00 0.0719892 1.0 P 1 1.00 0.0770421 1.0 D 1 1.00 0.0804313 1.0 F 1 1.00 0.0923027 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ge 0 S 1 1.00 3251.49 1.0 S 1 1.00 113.021 1.0 S 1 1.00 66.4176 1.0 S 1 1.00 38.6032 1.0 S 1 1.00 23.2824 1.0 S 1 1.00 14.1614 1.0 S 1 1.00 8.24330 1.0 S 1 1.00 3.99605 1.0 S 1 1.00 1.90818 1.0 S 1 1.00 1.11235 1.0 S 1 1.00 0.575463 1.0 S 1 1.00 0.205090 1.0 S 1 1.00 0.119621 1.0 P 1 1.00 436.684 1.0 P 1 1.00 189.734 1.0 P 1 1.00 82.6565 1.0 P 1 1.00 27.1333 1.0 P 1 1.00 17.9330 1.0 P 1 1.00 8.88941 1.0 P 1 1.00 4.70438 1.0 P 1 1.00 2.82573 1.0 P 1 1.00 1.07622 1.0 P 1 1.00 0.631380 1.0 P 1 1.00 0.303697 1.0 P 1 1.00 0.148989 1.0 D 1 1.00 327.225 1.0 D 1 1.00 83.4485 1.0 D 1 1.00 40.8291 1.0 D 1 1.00 18.2571 1.0 D 1 1.00 10.5883 1.0 D 1 1.00 4.53658 1.0 D 1 1.00 3.06258 1.0 D 1 1.00 1.13043 1.0 D 1 1.00 0.584572 1.0 D 1 1.00 0.288921 1.0 D 1 1.00 0.145152 1.0 F 1 1.00 58.2615 1.0 F 1 1.00 20.5308 1.0 F 1 1.00 10.6193 1.0 F 1 1.00 5.29451 1.0 F 1 1.00 3.21560 1.0 F 1 1.00 1.45650 1.0 F 1 1.00 0.731766 1.0 F 1 1.00 0.362384 1.0 F 1 1.00 0.167131 1.0 G 1 1.00 35.7776 1.0 G 1 1.00 12.7863 1.0 G 1 1.00 5.33133 1.0 G 1 1.00 2.47738 1.0 G 1 1.00 1.27392 1.0 G 1 1.00 0.709564 1.0 G 1 1.00 0.343897 1.0 H 1 1.00 20.6637 1.0 H 1 1.00 11.5912 1.0 H 1 1.00 4.88897 1.0 H 1 1.00 1.62852 1.0 H 1 1.00 0.614359 1.0 I 1 1.00 1.42591 1.0 S 1 1.00 0.0725564 1.0 P 1 1.00 0.106709 1.0 D 1 1.00 0.105949 1.0 F 1 1.00 0.131665 1.0 ! A. Hellweg, D. Rappoport, to be published. **** As 0 S 1 1.00 3707.87 1.0 S 1 1.00 102.486 1.0 S 1 1.00 53.4045 1.0 S 1 1.00 35.0952 1.0 S 1 1.00 22.0796 1.0 S 1 1.00 13.9735 1.0 S 1 1.00 8.93315 1.0 S 1 1.00 4.27302 1.0 S 1 1.00 1.56716 1.0 S 1 1.00 0.906447 1.0 S 1 1.00 0.580164 1.0 S 1 1.00 0.237873 1.0 S 1 1.00 0.134702 1.0 P 1 1.00 342.534 1.0 P 1 1.00 189.211 1.0 P 1 1.00 82.9436 1.0 P 1 1.00 29.7039 1.0 P 1 1.00 20.0576 1.0 P 1 1.00 9.84841 1.0 P 1 1.00 4.54578 1.0 P 1 1.00 3.03547 1.0 P 1 1.00 1.08060 1.0 P 1 1.00 0.664508 1.0 P 1 1.00 0.344535 1.0 P 1 1.00 0.203738 1.0 D 1 1.00 332.745 1.0 D 1 1.00 97.2963 1.0 D 1 1.00 47.0970 1.0 D 1 1.00 21.1596 1.0 D 1 1.00 11.9582 1.0 D 1 1.00 4.89810 1.0 D 1 1.00 3.34033 1.0 D 1 1.00 1.24471 1.0 D 1 1.00 0.677795 1.0 D 1 1.00 0.332435 1.0 D 1 1.00 0.159065 1.0 F 1 1.00 84.7356 1.0 F 1 1.00 26.8835 1.0 F 1 1.00 13.0072 1.0 F 1 1.00 5.34054 1.0 F 1 1.00 3.37317 1.0 F 1 1.00 1.68593 1.0 F 1 1.00 0.852745 1.0 F 1 1.00 0.477660 1.0 F 1 1.00 0.258728 1.0 G 1 1.00 39.8853 1.0 G 1 1.00 14.3973 1.0 G 1 1.00 6.14142 1.0 G 1 1.00 2.88233 1.0 G 1 1.00 1.52500 1.0 G 1 1.00 0.800734 1.0 G 1 1.00 0.418598 1.0 H 1 1.00 23.8773 1.0 H 1 1.00 13.3657 1.0 H 1 1.00 5.75777 1.0 H 1 1.00 1.98511 1.0 H 1 1.00 0.765822 1.0 I 1 1.00 1.72989 1.0 S 1 1.00 0.056998 1.0 P 1 1.00 0.104826 1.0 D 1 1.00 0.060578 1.0 F 1 1.00 0.133859 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Se 0 S 1 1.00 3878.49 1.0 S 1 1.00 104.612 1.0 S 1 1.00 59.2907 1.0 S 1 1.00 35.9446 1.0 S 1 1.00 22.0666 1.0 S 1 1.00 14.8020 1.0 S 1 1.00 10.8943 1.0 S 1 1.00 4.54254 1.0 S 1 1.00 1.76210 1.0 S 1 1.00 1.02701 1.0 S 1 1.00 0.696493 1.0 S 1 1.00 0.276625 1.0 S 1 1.00 0.143368 1.0 P 1 1.00 344.352 1.0 P 1 1.00 196.663 1.0 P 1 1.00 84.1723 1.0 P 1 1.00 31.1910 1.0 P 1 1.00 23.1393 1.0 P 1 1.00 10.9591 1.0 P 1 1.00 4.78015 1.0 P 1 1.00 3.54972 1.0 P 1 1.00 1.19309 1.0 P 1 1.00 0.756844 1.0 P 1 1.00 0.436662 1.0 P 1 1.00 0.239599 1.0 D 1 1.00 365.020 1.0 D 1 1.00 109.627 1.0 D 1 1.00 52.0301 1.0 D 1 1.00 23.5684 1.0 D 1 1.00 12.9677 1.0 D 1 1.00 5.58023 1.0 D 1 1.00 3.67248 1.0 D 1 1.00 1.38897 1.0 D 1 1.00 0.802996 1.0 D 1 1.00 0.375808 1.0 D 1 1.00 0.172403 1.0 F 1 1.00 93.5721 1.0 F 1 1.00 28.5913 1.0 F 1 1.00 14.5931 1.0 F 1 1.00 6.23562 1.0 F 1 1.00 3.85349 1.0 F 1 1.00 1.85790 1.0 F 1 1.00 0.972011 1.0 F 1 1.00 0.606159 1.0 F 1 1.00 0.334649 1.0 G 1 1.00 43.7364 1.0 G 1 1.00 15.9178 1.0 G 1 1.00 6.88208 1.0 G 1 1.00 3.29160 1.0 G 1 1.00 1.68431 1.0 G 1 1.00 0.919601 1.0 G 1 1.00 0.45553 1.0 H 1 1.00 26.5267 1.0 H 1 1.00 14.9380 1.0 H 1 1.00 6.45891 1.0 H 1 1.00 2.22531 1.0 H 1 1.00 0.821027 1.0 I 1 1.00 1.89765 1.0 S 1 1.00 0.0484135 1.0 P 1 1.00 0.0972065 1.0 D 1 1.00 0.0683703 1.0 F 1 1.00 0.129846 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Br 0 S 1 1.00 4153.29 1.0 S 1 1.00 103.926 1.0 S 1 1.00 66.7193 1.0 S 1 1.00 38.1468 1.0 S 1 1.00 23.5515 1.0 S 1 1.00 16.0674 1.0 S 1 1.00 11.4380 1.0 S 1 1.00 5.32599 1.0 S 1 1.00 1.96972 1.0 S 1 1.00 1.18185 1.0 S 1 1.00 0.750938 1.0 S 1 1.00 0.298654 1.0 S 1 1.00 0.163806 1.0 P 1 1.00 365.137 1.0 P 1 1.00 236.653 1.0 P 1 1.00 83.1362 1.0 P 1 1.00 35.1962 1.0 P 1 1.00 24.9711 1.0 P 1 1.00 12.0949 1.0 P 1 1.00 5.64370 1.0 P 1 1.00 3.70403 1.0 P 1 1.00 1.35339 1.0 P 1 1.00 0.860271 1.0 P 1 1.00 0.525021 1.0 P 1 1.00 0.283414 1.0 D 1 1.00 446.812 1.0 D 1 1.00 131.103 1.0 D 1 1.00 58.6286 1.0 D 1 1.00 26.1986 1.0 D 1 1.00 14.3107 1.0 D 1 1.00 6.30060 1.0 D 1 1.00 4.04090 1.0 D 1 1.00 1.47093 1.0 D 1 1.00 0.935221 1.0 D 1 1.00 0.432255 1.0 D 1 1.00 0.193392 1.0 F 1 1.00 102.094 1.0 F 1 1.00 31.3911 1.0 F 1 1.00 16.2629 1.0 F 1 1.00 6.9523 1.0 F 1 1.00 4.35305 1.0 F 1 1.00 2.11425 1.0 F 1 1.00 1.14907 1.0 F 1 1.00 0.701239 1.0 F 1 1.00 0.398111 1.0 G 1 1.00 48.1243 1.0 G 1 1.00 17.7134 1.0 G 1 1.00 7.79095 1.0 G 1 1.00 3.81728 1.0 G 1 1.00 1.94794 1.0 G 1 1.00 1.06856 1.0 G 1 1.00 0.544696 1.0 H 1 1.00 29.1355 1.0 H 1 1.00 16.4891 1.0 H 1 1.00 7.32786 1.0 H 1 1.00 2.59193 1.0 H 1 1.00 0.942194 1.0 I 1 1.00 2.20212 1.0 S 1 1.00 0.0579379 1.0 P 1 1.00 0.121398 1.0 D 1 1.00 0.0873071 1.0 F 1 1.00 0.158808 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Kr 0 S 1 1.00 4407.16 1.0 S 1 1.00 104.577 1.0 S 1 1.00 72.1606 1.0 S 1 1.00 43.6265 1.0 S 1 1.00 24.1521 1.0 S 1 1.00 17.8119 1.0 S 1 1.00 12.4719 1.0 S 1 1.00 5.87634 1.0 S 1 1.00 2.26077 1.0 S 1 1.00 1.29467 1.0 S 1 1.00 0.900182 1.0 S 1 1.00 0.326648 1.0 S 1 1.00 0.200180 1.0 P 1 1.00 373.164 1.0 P 1 1.00 274.108 1.0 P 1 1.00 83.4506 1.0 P 1 1.00 37.1415 1.0 P 1 1.00 28.1400 1.0 P 1 1.00 13.1447 1.0 P 1 1.00 6.14658 1.0 P 1 1.00 4.11459 1.0 P 1 1.00 1.45804 1.0 P 1 1.00 1.07968 1.0 P 1 1.00 0.587952 1.0 P 1 1.00 0.334413 1.0 D 1 1.00 452.305 1.0 D 1 1.00 146.062 1.0 D 1 1.00 60.7955 1.0 D 1 1.00 29.3716 1.0 D 1 1.00 15.4115 1.0 D 1 1.00 6.99294 1.0 D 1 1.00 4.39288 1.0 D 1 1.00 1.60417 1.0 D 1 1.00 1.08034 1.0 D 1 1.00 0.510072 1.0 D 1 1.00 0.222055 1.0 F 1 1.00 111.978 1.0 F 1 1.00 35.8524 1.0 F 1 1.00 18.0759 1.0 F 1 1.00 7.77942 1.0 F 1 1.00 4.92106 1.0 F 1 1.00 2.56584 1.0 F 1 1.00 1.39644 1.0 F 1 1.00 0.873368 1.0 F 1 1.00 0.471172 1.0 G 1 1.00 52.818 1.0 G 1 1.00 19.6296 1.0 G 1 1.00 8.77607 1.0 G 1 1.00 4.38177 1.0 G 1 1.00 2.1759 1.0 G 1 1.00 1.20798 1.0 G 1 1.00 0.65486 1.0 H 1 1.00 32.9291 1.0 H 1 1.00 18.6989 1.0 H 1 1.00 8.31945 1.0 H 1 1.00 3.01904 1.0 H 1 1.00 1.08175 1.0 I 1 1.00 2.58368 1.0 S 1 1.00 0.0458857 1.0 P 1 1.00 0.156149 1.0 D 1 1.00 0.151083 1.0 F 1 1.00 0.208885 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rb 0 S 1 1.00 2.40932 1.0 S 1 1.00 2.18743 1.0 S 1 1.00 1.86649 1.0 S 1 1.00 0.92305 1.0 S 1 1.00 0.376418 1.0 S 1 1.00 0.204963 1.0 S 1 1.00 0.122751 1.0 S 1 1.00 0.0553003 1.0 S 1 1.00 0.0286974 1.0 S 1 1.00 0.0148826 1.0 P 1 1.00 4.28418 1.0 P 1 1.00 3.02451 1.0 P 1 1.00 1.97465 1.0 P 1 1.00 0.829684 1.0 P 1 1.00 0.586657 1.0 P 1 1.00 0.257967 1.0 P 1 1.00 0.137576 1.0 P 1 1.00 0.0546556 1.0 P 1 1.00 0.0224311 1.0 D 1 1.00 2.30574 1.0 D 1 1.00 1.84998 1.0 D 1 1.00 1.17007 1.0 D 1 1.00 0.641548 1.0 D 1 1.00 0.353852 1.0 D 1 1.00 0.192177 1.0 D 1 1.00 0.106176 1.0 D 1 1.00 0.0549845 1.0 F 1 1.00 3.47467 1.0 F 1 1.00 1.66273 1.0 F 1 1.00 0.929376 1.0 F 1 1.00 0.56182 1.0 F 1 1.00 0.308669 1.0 F 1 1.00 0.148576 1.0 F 1 1.00 0.0769885 1.0 G 1 1.00 3.2662 1.0 G 1 1.00 1.80824 1.0 G 1 1.00 0.872552 1.0 G 1 1.00 0.48834 1.0 G 1 1.00 0.220779 1.0 G 1 1.00 0.114433 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sr 0 S 1 1.00 2.85124 1.0 S 1 1.00 2.42758 1.0 S 1 1.00 1.84544 1.0 S 1 1.00 0.820354 1.0 S 1 1.00 0.338003 1.0 S 1 1.00 0.200634 1.0 S 1 1.00 0.127926 1.0 S 1 1.00 0.0585827 1.0 S 1 1.00 0.0296874 1.0 S 1 1.00 0.0149103 1.0 P 1 1.00 4.89213 1.0 P 1 1.00 2.98154 1.0 P 1 1.00 1.76665 1.0 P 1 1.00 0.972511 1.0 P 1 1.00 0.496295 1.0 P 1 1.00 0.213441 1.0 P 1 1.00 0.105178 1.0 P 1 1.00 0.0503203 1.0 P 1 1.00 0.0204494 1.0 D 1 1.00 2.58969 1.0 D 1 1.00 1.83049 1.0 D 1 1.00 1.03731 1.0 D 1 1.00 0.658356 1.0 D 1 1.00 0.368319 1.0 D 1 1.00 0.140965 1.0 D 1 1.00 0.0936499 1.0 D 1 1.00 0.0544221 1.0 F 1 1.00 3.61513 1.0 F 1 1.00 1.90769 1.0 F 1 1.00 1.11691 1.0 F 1 1.00 0.608089 1.0 F 1 1.00 0.318842 1.0 F 1 1.00 0.152695 1.0 F 1 1.00 0.0757878 1.0 G 1 1.00 9 1.0 G 1 1.00 4.98908 1.0 G 1 1.00 2.01263 1.0 G 1 1.00 0.976147 1.0 G 1 1.00 0.367701 1.0 G 1 1.00 0.134089 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Y 0 S 1 1.00 3.27522 1.0 S 1 1.00 2.69631 1.0 S 1 1.00 1.96577 1.0 S 1 1.00 0.837969 1.0 S 1 1.00 0.368874 1.0 S 1 1.00 0.197095 1.0 S 1 1.00 0.120788 1.0 S 1 1.00 0.0550092 1.0 S 1 1.00 0.0286758 1.0 S 1 1.00 0.0148787 1.0 P 1 1.00 4.98604 1.0 P 1 1.00 3.3116 1.0 P 1 1.00 2.09262 1.0 P 1 1.00 0.950307 1.0 P 1 1.00 0.529667 1.0 P 1 1.00 0.281418 1.0 P 1 1.00 0.10907 1.0 P 1 1.00 0.0434872 1.0 P 1 1.00 0.0200329 1.0 D 1 1.00 2.86423 1.0 D 1 1.00 2.08095 1.0 D 1 1.00 1.21538 1.0 D 1 1.00 0.592831 1.0 D 1 1.00 0.37293 1.0 D 1 1.00 0.157471 1.0 D 1 1.00 0.0939541 1.0 D 1 1.00 0.0463582 1.0 F 1 1.00 3.66645 1.0 F 1 1.00 1.8841 1.0 F 1 1.00 0.968187 1.0 F 1 1.00 0.54313 1.0 F 1 1.00 0.312647 1.0 F 1 1.00 0.149383 1.0 F 1 1.00 0.0756767 1.0 G 1 1.00 1.43339 1.0 G 1 1.00 0.752341 1.0 G 1 1.00 0.40305 1.0 G 1 1.00 0.196319 1.0 G 1 1.00 0.112277 1.0 H 1 1.00 1.64839 1.0 H 1 1.00 0.964603 1.0 H 1 1.00 0.477605 1.0 H 1 1.00 0.229239 1.0 H 1 1.00 0.140123 1.0 I 1 1.00 0.565195 1.0 I 1 1.00 0.200585 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Zr 0 S 1 1.00 3.81017 1.0 S 1 1.00 2.92753 1.0 S 1 1.00 2.03874 1.0 S 1 1.00 0.959162 1.0 S 1 1.00 0.440121 1.0 S 1 1.00 0.220243 1.0 S 1 1.00 0.129692 1.0 S 1 1.00 0.0588905 1.0 S 1 1.00 0.0313792 1.0 S 1 1.00 0.0165312 1.0 P 1 1.00 5.13299 1.0 P 1 1.00 3.40625 1.0 P 1 1.00 2.26038 1.0 P 1 1.00 1.08561 1.0 P 1 1.00 0.524125 1.0 P 1 1.00 0.281609 1.0 P 1 1.00 0.119493 1.0 P 1 1.00 0.0468256 1.0 P 1 1.00 0.022264 1.0 D 1 1.00 3.18696 1.0 D 1 1.00 2.18947 1.0 D 1 1.00 1.43168 1.0 D 1 1.00 0.65186 1.0 D 1 1.00 0.380722 1.0 D 1 1.00 0.168669 1.0 D 1 1.00 0.105133 1.0 D 1 1.00 0.0520492 1.0 F 1 1.00 4.26751 1.0 F 1 1.00 2.13532 1.0 F 1 1.00 0.944287 1.0 F 1 1.00 0.572766 1.0 F 1 1.00 0.328513 1.0 F 1 1.00 0.172366 1.0 F 1 1.00 0.0855894 1.0 G 1 1.00 1.82347 1.0 G 1 1.00 1.04601 1.0 G 1 1.00 0.565215 1.0 G 1 1.00 0.251429 1.0 G 1 1.00 0.131021 1.0 H 1 1.00 1.84406 1.0 H 1 1.00 1.18805 1.0 H 1 1.00 0.660179 1.0 H 1 1.00 0.30435 1.0 H 1 1.00 0.11654 1.0 I 1 1.00 0.983968 1.0 I 1 1.00 0.360251 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Nb 0 S 1 1.00 3.97593 1.0 S 1 1.00 3.18727 1.0 S 1 1.00 2.31295 1.0 S 1 1.00 1.10199 1.0 S 1 1.00 0.530576 1.0 S 1 1.00 0.278851 1.0 S 1 1.00 0.162754 1.0 S 1 1.00 0.0718057 1.0 S 1 1.00 0.0379373 1.0 S 1 1.00 0.0199151 1.0 P 1 1.00 6.03438 1.0 P 1 1.00 3.89721 1.0 P 1 1.00 2.50706 1.0 P 1 1.00 1.20813 1.0 P 1 1.00 0.604406 1.0 P 1 1.00 0.34713 1.0 P 1 1.00 0.158447 1.0 P 1 1.00 0.0578515 1.0 P 1 1.00 0.0269981 1.0 D 1 1.00 3.31669 1.0 D 1 1.00 2.49999 1.0 D 1 1.00 1.71939 1.0 D 1 1.00 0.818604 1.0 D 1 1.00 0.488579 1.0 D 1 1.00 0.199969 1.0 D 1 1.00 0.125784 1.0 D 1 1.00 0.0622003 1.0 F 1 1.00 4.88806 1.0 F 1 1.00 2.32468 1.0 F 1 1.00 1.20306 1.0 F 1 1.00 0.712764 1.0 F 1 1.00 0.393045 1.0 F 1 1.00 0.196974 1.0 F 1 1.00 0.0980146 1.0 G 1 1.00 2.23009 1.0 G 1 1.00 1.25287 1.0 G 1 1.00 0.586625 1.0 G 1 1.00 0.307794 1.0 G 1 1.00 0.139231 1.0 H 1 1.00 2.44529 1.0 H 1 1.00 1.45838 1.0 H 1 1.00 0.783411 1.0 H 1 1.00 0.365504 1.0 H 1 1.00 0.139921 1.0 I 1 1.00 1.33554 1.0 I 1 1.00 0.46139 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mo 0 S 1 1.00 4.28085 1.0 S 1 1.00 3.34097 1.0 S 1 1.00 2.56459 1.0 S 1 1.00 1.31167 1.0 S 1 1.00 0.651009 1.0 S 1 1.00 0.354883 1.0 S 1 1.00 0.207252 1.0 S 1 1.00 0.0899093 1.0 S 1 1.00 0.0469156 1.0 S 1 1.00 0.0246164 1.0 P 1 1.00 6.64478 1.0 P 1 1.00 4.32085 1.0 P 1 1.00 2.51326 1.0 P 1 1.00 1.30234 1.0 P 1 1.00 0.691592 1.0 P 1 1.00 0.321358 1.0 P 1 1.00 0.155608 1.0 P 1 1.00 0.067944 1.0 P 1 1.00 0.0307259 1.0 D 1 1.00 3.62095 1.0 D 1 1.00 2.70929 1.0 D 1 1.00 1.78073 1.0 D 1 1.00 0.905817 1.0 D 1 1.00 0.527674 1.0 D 1 1.00 0.259793 1.0 D 1 1.00 0.153785 1.0 D 1 1.00 0.0806813 1.0 F 1 1.00 4.73985 1.0 F 1 1.00 2.9346 1.0 F 1 1.00 1.42093 1.0 F 1 1.00 0.816517 1.0 F 1 1.00 0.443683 1.0 F 1 1.00 0.228423 1.0 F 1 1.00 0.105867 1.0 G 1 1.00 2.5889 1.0 G 1 1.00 1.6215 1.0 G 1 1.00 0.725741 1.0 G 1 1.00 0.417613 1.0 G 1 1.00 0.17551 1.0 H 1 1.00 2.78153 1.0 H 1 1.00 1.86529 1.0 H 1 1.00 0.986259 1.0 H 1 1.00 0.452636 1.0 H 1 1.00 0.1746 1.0 I 1 1.00 1.78175 1.0 I 1 1.00 0.619009 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Tc 0 S 1 1.00 4.49193 1.0 S 1 1.00 3.66041 1.0 S 1 1.00 2.79606 1.0 S 1 1.00 1.7907 1.0 S 1 1.00 0.891298 1.0 S 1 1.00 0.437471 1.0 S 1 1.00 0.243109 1.0 S 1 1.00 0.105689 1.0 S 1 1.00 0.0593362 1.0 S 1 1.00 0.0321394 1.0 P 1 1.00 6.97813 1.0 P 1 1.00 4.57082 1.0 P 1 1.00 2.86032 1.0 P 1 1.00 1.4576 1.0 P 1 1.00 0.830117 1.0 P 1 1.00 0.372345 1.0 P 1 1.00 0.189139 1.0 P 1 1.00 0.101851 1.0 P 1 1.00 0.0370187 1.0 D 1 1.00 4.94132 1.0 D 1 1.00 3.67892 1.0 D 1 1.00 2.56275 1.0 D 1 1.00 1.42654 1.0 D 1 1.00 0.71637 1.0 D 1 1.00 0.348849 1.0 D 1 1.00 0.232612 1.0 D 1 1.00 0.119734 1.0 F 1 1.00 5.26096 1.0 F 1 1.00 3.44147 1.0 F 1 1.00 1.8031 1.0 F 1 1.00 1.01046 1.0 F 1 1.00 0.51687 1.0 F 1 1.00 0.270571 1.0 F 1 1.00 0.129391 1.0 G 1 1.00 2.9574 1.0 G 1 1.00 1.96062 1.0 G 1 1.00 0.870634 1.0 G 1 1.00 0.484084 1.0 G 1 1.00 0.202836 1.0 H 1 1.00 3.62979 1.0 H 1 1.00 2.30937 1.0 H 1 1.00 1.20446 1.0 H 1 1.00 0.545167 1.0 H 1 1.00 0.227265 1.0 I 1 1.00 2.22646 1.0 I 1 1.00 0.766407 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ru 0 S 1 1.00 5.0036 1.0 S 1 1.00 3.99345 1.0 S 1 1.00 3.02709 1.0 S 1 1.00 1.97456 1.0 S 1 1.00 0.994893 1.0 S 1 1.00 0.477814 1.0 S 1 1.00 0.267076 1.0 S 1 1.00 0.117052 1.0 S 1 1.00 0.065799 1.0 S 1 1.00 0.0356579 1.0 P 1 1.00 7.75876 1.0 P 1 1.00 5.14661 1.0 P 1 1.00 3.28423 1.0 P 1 1.00 1.67149 1.0 P 1 1.00 0.935221 1.0 P 1 1.00 0.41974 1.0 P 1 1.00 0.204411 1.0 P 1 1.00 0.104135 1.0 P 1 1.00 0.0391488 1.0 D 1 1.00 5.95626 1.0 D 1 1.00 4.0876 1.0 D 1 1.00 2.84717 1.0 D 1 1.00 1.50863 1.0 D 1 1.00 0.795783 1.0 D 1 1.00 0.387287 1.0 D 1 1.00 0.257581 1.0 D 1 1.00 0.13295 1.0 F 1 1.00 5.91318 1.0 F 1 1.00 3.96594 1.0 F 1 1.00 2.17524 1.0 F 1 1.00 1.12983 1.0 F 1 1.00 0.573055 1.0 F 1 1.00 0.300742 1.0 F 1 1.00 0.15832 1.0 G 1 1.00 3.33182 1.0 G 1 1.00 2.314 1.0 G 1 1.00 0.950126 1.0 G 1 1.00 0.561634 1.0 G 1 1.00 0.224445 1.0 H 1 1.00 4.03498 1.0 H 1 1.00 2.67254 1.0 H 1 1.00 1.41113 1.0 H 1 1.00 0.645595 1.0 H 1 1.00 0.25842 1.0 I 1 1.00 2.77347 1.0 I 1 1.00 0.966762 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rh 0 S 1 1.00 5.32371 1.0 S 1 1.00 4.45057 1.0 S 1 1.00 3.45235 1.0 S 1 1.00 2.17373 1.0 S 1 1.00 1.08026 1.0 S 1 1.00 0.53816 1.0 S 1 1.00 0.298348 1.0 S 1 1.00 0.129548 1.0 S 1 1.00 0.0725071 1.0 S 1 1.00 0.0392446 1.0 P 1 1.00 8.82766 1.0 P 1 1.00 5.5601 1.0 P 1 1.00 3.30498 1.0 P 1 1.00 1.73554 1.0 P 1 1.00 1.0252 1.0 P 1 1.00 0.450287 1.0 P 1 1.00 0.229866 1.0 P 1 1.00 0.121123 1.0 P 1 1.00 0.0435537 1.0 D 1 1.00 6.88995 1.0 D 1 1.00 5.84925 1.0 D 1 1.00 4.46854 1.0 D 1 1.00 1.76318 1.0 D 1 1.00 1.01936 1.0 D 1 1.00 0.469171 1.0 D 1 1.00 0.288614 1.0 D 1 1.00 0.1472 1.0 F 1 1.00 6.6824 1.0 F 1 1.00 4.49481 1.0 F 1 1.00 2.38909 1.0 F 1 1.00 1.27547 1.0 F 1 1.00 0.606005 1.0 F 1 1.00 0.305161 1.0 F 1 1.00 0.173624 1.0 G 1 1.00 3.7556 1.0 G 1 1.00 2.5985 1.0 G 1 1.00 1.05518 1.0 G 1 1.00 0.572912 1.0 G 1 1.00 0.223781 1.0 H 1 1.00 4.76029 1.0 H 1 1.00 3.14426 1.0 H 1 1.00 1.61216 1.0 H 1 1.00 0.718263 1.0 H 1 1.00 0.274184 1.0 I 1 1.00 3.22326 1.0 I 1 1.00 1.14292 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pd 0 S 1 1.00 5.2038 1.0 S 1 1.00 4.43613 1.0 S 1 1.00 3.91193 1.0 S 1 1.00 2.58906 1.0 S 1 1.00 1.29218 1.0 S 1 1.00 0.648569 1.0 S 1 1.00 0.341883 1.0 S 1 1.00 0.144598 1.0 S 1 1.00 0.0803538 1.0 S 1 1.00 0.0432994 1.0 P 1 1.00 8.84083 1.0 P 1 1.00 5.85009 1.0 P 1 1.00 3.60365 1.0 P 1 1.00 1.78527 1.0 P 1 1.00 1.11037 1.0 P 1 1.00 0.502089 1.0 P 1 1.00 0.256906 1.0 P 1 1.00 0.139478 1.0 P 1 1.00 0.0481606 1.0 D 1 1.00 8.69331 1.0 D 1 1.00 6.13593 1.0 D 1 1.00 4.027 1.0 D 1 1.00 2.18005 1.0 D 1 1.00 1.04711 1.0 D 1 1.00 0.544168 1.0 D 1 1.00 0.317717 1.0 D 1 1.00 0.167311 1.0 F 1 1.00 7.36449 1.0 F 1 1.00 4.92362 1.0 F 1 1.00 2.6669 1.0 F 1 1.00 1.38913 1.0 F 1 1.00 0.664737 1.0 F 1 1.00 0.313603 1.0 F 1 1.00 0.188201 1.0 G 1 1.00 4.12716 1.0 G 1 1.00 2.95626 1.0 G 1 1.00 1.19119 1.0 G 1 1.00 0.637792 1.0 G 1 1.00 0.252551 1.0 H 1 1.00 5.32608 1.0 H 1 1.00 3.53598 1.0 H 1 1.00 1.82946 1.0 H 1 1.00 0.822234 1.0 H 1 1.00 0.312938 1.0 I 1 1.00 3.67724 1.0 I 1 1.00 1.34429 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ag 0 S 1 1.00 7.99193 1.0 S 1 1.00 6.07814 1.0 S 1 1.00 5.26284 1.0 S 1 1.00 3.74716 1.0 S 1 1.00 1.65582 1.0 S 1 1.00 0.805049 1.0 S 1 1.00 0.45834 1.0 S 1 1.00 0.199696 1.0 S 1 1.00 0.110432 1.0 S 1 1.00 0.0579185 1.0 P 1 1.00 9.45441 1.0 P 1 1.00 6.32727 1.0 P 1 1.00 3.80115 1.0 P 1 1.00 1.82306 1.0 P 1 1.00 1.11837 1.0 P 1 1.00 0.594102 1.0 P 1 1.00 0.312767 1.0 P 1 1.00 0.137749 1.0 P 1 1.00 0.0594637 1.0 D 1 1.00 10.7854 1.0 D 1 1.00 6.85906 1.0 D 1 1.00 4.45408 1.0 D 1 1.00 2.36836 1.0 D 1 1.00 1.20362 1.0 D 1 1.00 0.602159 1.0 D 1 1.00 0.363515 1.0 D 1 1.00 0.181863 1.0 F 1 1.00 7.88201 1.0 F 1 1.00 5.57956 1.0 F 1 1.00 2.97204 1.0 F 1 1.00 1.58781 1.0 F 1 1.00 0.843724 1.0 F 1 1.00 0.468744 1.0 F 1 1.00 0.226676 1.0 G 1 1.00 4.46459 1.0 G 1 1.00 3.37589 1.0 G 1 1.00 1.34293 1.0 G 1 1.00 0.793023 1.0 G 1 1.00 0.318127 1.0 H 1 1.00 5.9284 1.0 H 1 1.00 3.97867 1.0 H 1 1.00 2.0722 1.0 H 1 1.00 0.957463 1.0 H 1 1.00 0.378833 1.0 I 1 1.00 4.12116 1.0 I 1 1.00 1.57098 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cd 0 S 1 1.00 11.1498 1.0 S 1 1.00 8.74365 1.0 S 1 1.00 7.18775 1.0 S 1 1.00 4.46384 1.0 S 1 1.00 2.10351 1.0 S 1 1.00 1.04843 1.0 S 1 1.00 0.630363 1.0 S 1 1.00 0.277283 1.0 S 1 1.00 0.147793 1.0 S 1 1.00 0.0788029 1.0 P 1 1.00 10.5378 1.0 P 1 1.00 6.82939 1.0 P 1 1.00 4.46248 1.0 P 1 1.00 2.61206 1.0 P 1 1.00 1.35008 1.0 P 1 1.00 0.793381 1.0 P 1 1.00 0.432108 1.0 P 1 1.00 0.180428 1.0 P 1 1.00 0.0811893 1.0 D 1 1.00 15.0189 1.0 D 1 1.00 8.05214 1.0 D 1 1.00 4.31093 1.0 D 1 1.00 2.72516 1.0 D 1 1.00 1.40415 1.0 D 1 1.00 0.791267 1.0 D 1 1.00 0.505986 1.0 D 1 1.00 0.224961 1.0 F 1 1.00 8.41053 1.0 F 1 1.00 6.5081 1.0 F 1 1.00 3.34532 1.0 F 1 1.00 1.85214 1.0 F 1 1.00 0.970231 1.0 F 1 1.00 0.627811 1.0 F 1 1.00 0.258225 1.0 G 1 1.00 5.09256 1.0 G 1 1.00 3.79402 1.0 G 1 1.00 1.60886 1.0 G 1 1.00 1.01535 1.0 G 1 1.00 0.418462 1.0 H 1 1.00 6.63764 1.0 H 1 1.00 4.47282 1.0 H 1 1.00 2.38064 1.0 H 1 1.00 1.12763 1.0 H 1 1.00 0.460695 1.0 I 1 1.00 4.66464 1.0 I 1 1.00 1.81328 1.0 ! A. Hellweg, D. Rappoport, to be published. **** In 0 S 1 1.00 9.8683 1.0 S 1 1.00 8.31727 1.0 S 1 1.00 6.58479 1.0 S 1 1.00 4.26997 1.0 S 1 1.00 1.62012 1.0 S 1 1.00 0.90776 1.0 S 1 1.00 0.642593 1.0 S 1 1.00 0.206092 1.0 S 1 1.00 0.280273 1.0 S 1 1.00 0.0943491 1.0 P 1 1.00 9.79506 1.0 P 1 1.00 7.02716 1.0 P 1 1.00 4.58959 1.0 P 1 1.00 3.36451 1.0 P 1 1.00 2.03394 1.0 P 1 1.00 1.30382 1.0 P 1 1.00 0.547395 1.0 P 1 1.00 0.255588 1.0 P 1 1.00 0.168191 1.0 P 1 1.00 0.103123 1.0 D 1 1.00 9.95334 1.0 D 1 1.00 7.86572 1.0 D 1 1.00 5.49689 1.0 D 1 1.00 2.27597 1.0 D 1 1.00 1.41821 1.0 D 1 1.00 0.7906 1.0 D 1 1.00 0.444755 1.0 D 1 1.00 0.254555 1.0 D 1 1.00 0.132564 1.0 F 1 1.00 7.73445 1.0 F 1 1.00 6.45423 1.0 F 1 1.00 3.42846 1.0 F 1 1.00 1.8916 1.0 F 1 1.00 1.02569 1.0 F 1 1.00 0.521637 1.0 F 1 1.00 0.25299 1.0 F 1 1.00 0.132519 1.0 G 1 1.00 9.96977 1.0 G 1 1.00 6.08683 1.0 G 1 1.00 2.76656 1.0 G 1 1.00 1.09267 1.0 G 1 1.00 0.49341 1.0 G 1 1.00 0.242726 1.0 H 1 1.00 6.54768 1.0 H 1 1.00 3.81076 1.0 H 1 1.00 2.1941 1.0 H 1 1.00 0.958108 1.0 H 1 1.00 0.43957 1.0 I 1 1.00 1.89468 1.0 I 1 1.00 0.781933 1.0 S 1 1.00 0.0430026 1.0 P 1 1.00 0.0467189 1.0 D 1 1.00 0.0505574 1.0 F 1 1.00 0.051977 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sn 0 S 1 1.00 10.1362 1.0 S 1 1.00 8.20232 1.0 S 1 1.00 6.29536 1.0 S 1 1.00 4.15765 1.0 S 1 1.00 1.71005 1.0 S 1 1.00 0.929802 1.0 S 1 1.00 0.639989 1.0 S 1 1.00 0.251578 1.0 S 1 1.00 0.309403 1.0 S 1 1.00 0.130054 1.0 P 1 1.00 10.6187 1.0 P 1 1.00 7.92777 1.0 P 1 1.00 5.39252 1.0 P 1 1.00 3.26418 1.0 P 1 1.00 2.37207 1.0 P 1 1.00 1.13988 1.0 P 1 1.00 0.644926 1.0 P 1 1.00 0.335947 1.0 P 1 1.00 0.225912 1.0 P 1 1.00 0.125362 1.0 D 1 1.00 10.2723 1.0 D 1 1.00 8.12477 1.0 D 1 1.00 5.90823 1.0 D 1 1.00 2.66145 1.0 D 1 1.00 1.62443 1.0 D 1 1.00 0.922834 1.0 D 1 1.00 0.532072 1.0 D 1 1.00 0.306583 1.0 D 1 1.00 0.160132 1.0 F 1 1.00 8.52562 1.0 F 1 1.00 7.193 1.0 F 1 1.00 3.95608 1.0 F 1 1.00 2.1975 1.0 F 1 1.00 1.22505 1.0 F 1 1.00 0.579022 1.0 F 1 1.00 0.321064 1.0 F 1 1.00 0.150182 1.0 G 1 1.00 11.0224 1.0 G 1 1.00 6.8382 1.0 G 1 1.00 3.0978 1.0 G 1 1.00 1.31943 1.0 G 1 1.00 0.573506 1.0 G 1 1.00 0.291896 1.0 H 1 1.00 7.36598 1.0 H 1 1.00 4.20506 1.0 H 1 1.00 2.49949 1.0 H 1 1.00 1.10026 1.0 H 1 1.00 0.486327 1.0 I 1 1.00 2.17972 1.0 I 1 1.00 0.900978 1.0 S 1 1.00 0.0552631 1.0 P 1 1.00 0.0613126 1.0 D 1 1.00 0.0681471 1.0 F 1 1.00 0.0711675 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sb 0 S 1 1.00 11.361 1.0 S 1 1.00 9.47307 1.0 S 1 1.00 7.45115 1.0 S 1 1.00 4.83187 1.0 S 1 1.00 1.68149 1.0 S 1 1.00 0.931953 1.0 S 1 1.00 0.640398 1.0 S 1 1.00 0.195319 1.0 S 1 1.00 0.307799 1.0 S 1 1.00 0.0965437 1.0 P 1 1.00 12.6188 1.0 P 1 1.00 8.18653 1.0 P 1 1.00 6.29733 1.0 P 1 1.00 3.71875 1.0 P 1 1.00 2.46883 1.0 P 1 1.00 1.63752 1.0 P 1 1.00 0.680662 1.0 P 1 1.00 0.447125 1.0 P 1 1.00 0.253476 1.0 P 1 1.00 0.142159 1.0 D 1 1.00 11.6965 1.0 D 1 1.00 9.26877 1.0 D 1 1.00 6.61421 1.0 D 1 1.00 2.68746 1.0 D 1 1.00 1.57867 1.0 D 1 1.00 0.69895 1.0 D 1 1.00 0.419793 1.0 D 1 1.00 0.242327 1.0 D 1 1.00 0.11925 1.0 F 1 1.00 9.66116 1.0 F 1 1.00 8.15421 1.0 F 1 1.00 4.41782 1.0 F 1 1.00 2.42982 1.0 F 1 1.00 1.42461 1.0 F 1 1.00 0.672685 1.0 F 1 1.00 0.392758 1.0 F 1 1.00 0.19846 1.0 G 1 1.00 10.3339 1.0 G 1 1.00 8.35358 1.0 G 1 1.00 3.47468 1.0 G 1 1.00 1.57161 1.0 G 1 1.00 0.663646 1.0 G 1 1.00 0.339894 1.0 H 1 1.00 8.41021 1.0 H 1 1.00 4.98119 1.0 H 1 1.00 2.90916 1.0 H 1 1.00 1.28567 1.0 H 1 1.00 0.564299 1.0 I 1 1.00 2.49625 1.0 I 1 1.00 1.04552 1.0 S 1 1.00 0.0500809 1.0 P 1 1.00 0.0723736 1.0 D 1 1.00 0.0725379 1.0 F 1 1.00 0.0872844 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Te 0 S 1 1.00 13.2219 1.0 S 1 1.00 10.7668 1.0 S 1 1.00 8.2875 1.0 S 1 1.00 5.43404 1.0 S 1 1.00 2.18448 1.0 S 1 1.00 1.2683 1.0 S 1 1.00 0.870697 1.0 S 1 1.00 0.23166 1.0 S 1 1.00 0.390604 1.0 S 1 1.00 0.107212 1.0 P 1 1.00 12.4377 1.0 P 1 1.00 8.70781 1.0 P 1 1.00 6.43137 1.0 P 1 1.00 4.40524 1.0 P 1 1.00 2.70797 1.0 P 1 1.00 1.76988 1.0 P 1 1.00 0.769929 1.0 P 1 1.00 0.505361 1.0 P 1 1.00 0.283056 1.0 P 1 1.00 0.161694 1.0 D 1 1.00 12.6417 1.0 D 1 1.00 9.72951 1.0 D 1 1.00 7.01411 1.0 D 1 1.00 2.87307 1.0 D 1 1.00 1.68317 1.0 D 1 1.00 0.797188 1.0 D 1 1.00 0.505546 1.0 D 1 1.00 0.279261 1.0 D 1 1.00 0.137909 1.0 F 1 1.00 10.4792 1.0 F 1 1.00 8.87856 1.0 F 1 1.00 5.00443 1.0 F 1 1.00 2.76087 1.0 F 1 1.00 1.61266 1.0 F 1 1.00 0.704485 1.0 F 1 1.00 0.415511 1.0 F 1 1.00 0.211357 1.0 G 1 1.00 11.3757 1.0 G 1 1.00 8.5796 1.0 G 1 1.00 3.71411 1.0 G 1 1.00 1.74 1.0 G 1 1.00 0.72675 1.0 G 1 1.00 0.361325 1.0 H 1 1.00 9.0838 1.0 H 1 1.00 5.51815 1.0 H 1 1.00 3.27263 1.0 H 1 1.00 1.43741 1.0 H 1 1.00 0.60616 1.0 I 1 1.00 2.86018 1.0 I 1 1.00 1.12366 1.0 S 1 1.00 0.0391393 1.0 P 1 1.00 0.0680988 1.0 D 1 1.00 0.0538218 1.0 F 1 1.00 0.0902873 1.0 ! A. Hellweg, D. Rappoport, to be published. **** I 0 S 1 1.00 13.5384 1.0 S 1 1.00 11.1473 1.0 S 1 1.00 8.67934 1.0 S 1 1.00 5.72747 1.0 S 1 1.00 2.27593 1.0 S 1 1.00 1.34882 1.0 S 1 1.00 0.938415 1.0 S 1 1.00 0.263361 1.0 S 1 1.00 0.434916 1.0 S 1 1.00 0.120969 1.0 P 1 1.00 13.8784 1.0 P 1 1.00 9.30945 1.0 P 1 1.00 7.953 1.0 P 1 1.00 4.62742 1.0 P 1 1.00 2.63581 1.0 P 1 1.00 1.71033 1.0 P 1 1.00 0.770741 1.0 P 1 1.00 0.52666 1.0 P 1 1.00 0.307385 1.0 P 1 1.00 0.182453 1.0 D 1 1.00 13.165 1.0 D 1 1.00 10.3952 1.0 D 1 1.00 7.74401 1.0 D 1 1.00 3.14516 1.0 D 1 1.00 1.86353 1.0 D 1 1.00 0.962599 1.0 D 1 1.00 0.576001 1.0 D 1 1.00 0.314296 1.0 D 1 1.00 0.152534 1.0 F 1 1.00 10.9343 1.0 F 1 1.00 9.31703 1.0 F 1 1.00 5.0844 1.0 F 1 1.00 2.86526 1.0 F 1 1.00 1.69526 1.0 F 1 1.00 0.844051 1.0 F 1 1.00 0.504388 1.0 F 1 1.00 0.255181 1.0 G 1 1.00 11.4327 1.0 G 1 1.00 9.76188 1.0 G 1 1.00 4.11428 1.0 G 1 1.00 2.0696 1.0 G 1 1.00 0.828747 1.0 G 1 1.00 0.421792 1.0 H 1 1.00 9.6434 1.0 H 1 1.00 5.34137 1.0 H 1 1.00 3.32299 1.0 H 1 1.00 1.55381 1.0 H 1 1.00 0.679743 1.0 I 1 1.00 2.87887 1.0 I 1 1.00 1.21688 1.0 S 1 1.00 0.0468541 1.0 P 1 1.00 0.0842184 1.0 D 1 1.00 0.0632581 1.0 F 1 1.00 0.111441 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Xe 0 S 1 1.00 14.8669 1.0 S 1 1.00 12.5954 1.0 S 1 1.00 8.90461 1.0 S 1 1.00 5.13808 1.0 S 1 1.00 2.64639 1.0 S 1 1.00 1.33806 1.0 S 1 1.00 0.954681 1.0 S 1 1.00 0.297376 1.0 S 1 1.00 0.475819 1.0 S 1 1.00 0.136622 1.0 P 1 1.00 15.2418 1.0 P 1 1.00 10.6915 1.0 P 1 1.00 8.76451 1.0 P 1 1.00 5.62672 1.0 P 1 1.00 3.61603 1.0 P 1 1.00 1.86836 1.0 P 1 1.00 0.862638 1.0 P 1 1.00 0.630118 1.0 P 1 1.00 0.378645 1.0 P 1 1.00 0.222071 1.0 D 1 1.00 13.8679 1.0 D 1 1.00 11.9096 1.0 D 1 1.00 8.05734 1.0 D 1 1.00 3.96681 1.0 D 1 1.00 2.06636 1.0 D 1 1.00 1.04541 1.0 D 1 1.00 0.656188 1.0 D 1 1.00 0.3659 1.0 D 1 1.00 0.171765 1.0 F 1 1.00 12.6074 1.0 F 1 1.00 9.04608 1.0 F 1 1.00 5.72342 1.0 F 1 1.00 3.14066 1.0 F 1 1.00 1.88857 1.0 F 1 1.00 0.956736 1.0 F 1 1.00 0.588581 1.0 F 1 1.00 0.307072 1.0 G 1 1.00 12.5779 1.0 G 1 1.00 10.9055 1.0 G 1 1.00 4.55179 1.0 G 1 1.00 2.36655 1.0 G 1 1.00 0.940839 1.0 G 1 1.00 0.495632 1.0 H 1 1.00 10.649 1.0 H 1 1.00 5.80873 1.0 H 1 1.00 3.63067 1.0 H 1 1.00 1.75795 1.0 H 1 1.00 0.762893 1.0 I 1 1.00 3.12303 1.0 I 1 1.00 1.36558 1.0 S 1 1.00 0.076829 1.0 P 1 1.00 0.123419 1.0 D 1 1.00 0.0934236 1.0 F 1 1.00 0.15119 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cs 0 S 1 1.00 3.65344 1.0 S 1 1.00 2.08946 1.0 S 1 1.00 1.75195 1.0 S 1 1.00 0.908567 1.0 S 1 1.00 0.393494 1.0 S 1 1.00 0.212999 1.0 S 1 1.00 0.125327 1.0 S 1 1.00 0.0570346 1.0 S 1 1.00 0.0297405 1.0 S 1 1.00 0.0152169 1.0 P 1 1.00 4.44992 1.0 P 1 1.00 3.25756 1.0 P 1 1.00 2.23025 1.0 P 1 1.00 0.809887 1.0 P 1 1.00 0.52545 1.0 P 1 1.00 0.245641 1.0 P 1 1.00 0.125099 1.0 P 1 1.00 0.0507431 1.0 P 1 1.00 0.0241061 1.0 D 1 1.00 2.4815 1.0 D 1 1.00 1.97025 1.0 D 1 1.00 1.12235 1.0 D 1 1.00 0.475473 1.0 D 1 1.00 0.332575 1.0 D 1 1.00 0.207167 1.0 D 1 1.00 0.116025 1.0 D 1 1.00 0.0546601 1.0 F 1 1.00 2.84004 1.0 F 1 1.00 1.63211 1.0 F 1 1.00 1.28917 1.0 F 1 1.00 0.638551 1.0 F 1 1.00 0.316225 1.0 F 1 1.00 0.149397 1.0 F 1 1.00 0.0833113 1.0 G 1 1.00 2.18802 1.0 G 1 1.00 1.30041 1.0 G 1 1.00 0.606915 1.0 G 1 1.00 0.370634 1.0 G 1 1.00 0.163061 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ba 0 S 1 1.00 4.65993 1.0 S 1 1.00 2.40623 1.0 S 1 1.00 1.7237 1.0 S 1 1.00 1.23649 1.0 S 1 1.00 0.456217 1.0 S 1 1.00 0.239546 1.0 S 1 1.00 0.118488 1.0 S 1 1.00 0.0752811 1.0 S 1 1.00 0.0449985 1.0 S 1 1.00 0.026385 1.0 P 1 1.00 4.76 1.0 P 1 1.00 3.98447 1.0 P 1 1.00 2.27811 1.0 P 1 1.00 1.05273 1.0 P 1 1.00 0.613183 1.0 P 1 1.00 0.29469 1.0 P 1 1.00 0.146878 1.0 P 1 1.00 0.0711175 1.0 P 1 1.00 0.0361198 1.0 D 1 1.00 2.69865 1.0 D 1 1.00 2.1926 1.0 D 1 1.00 1.23781 1.0 D 1 1.00 0.588295 1.0 D 1 1.00 0.354628 1.0 D 1 1.00 0.176485 1.0 D 1 1.00 0.074593 1.0 D 1 1.00 0.0511759 1.0 F 1 1.00 3.10759 1.0 F 1 1.00 2.00916 1.0 F 1 1.00 1.01393 1.0 F 1 1.00 0.550153 1.0 F 1 1.00 0.31782 1.0 F 1 1.00 0.123814 1.0 F 1 1.00 0.0639763 1.0 G 1 1.00 1.35381 1.0 G 1 1.00 0.928059 1.0 G 1 1.00 0.575588 1.0 G 1 1.00 0.245484 1.0 H 1 1.00 0.831955 1.0 H 1 1.00 0.181189 1.0 ! A. Hellweg, D. Rappoport, to be published. **** La 0 S 1 1.00 3.42084 1.0 S 1 1.00 2.91406 1.0 S 1 1.00 2.22368 1.0 S 1 1.00 1.09867 1.0 S 1 1.00 0.525639 1.0 S 1 1.00 0.309292 1.0 S 1 1.00 0.198458 1.0 S 1 1.00 0.0769193 1.0 S 1 1.00 0.022483 1.0 S 1 1.00 0.00658381 1.0 P 1 1.00 2.46772 1.0 P 1 1.00 1.94509 1.0 P 1 1.00 1.41268 1.0 P 1 1.00 0.846396 1.0 P 1 1.00 0.468898 1.0 P 1 1.00 0.263687 1.0 P 1 1.00 0.13599 1.0 P 1 1.00 0.0716605 1.0 P 1 1.00 0.0341657 1.0 D 1 1.00 4.19154 1.0 D 1 1.00 2.11743 1.0 D 1 1.00 1.23846 1.0 D 1 1.00 0.86016 1.0 D 1 1.00 0.424974 1.0 D 1 1.00 0.222851 1.0 D 1 1.00 0.109365 1.0 D 1 1.00 0.0339756 1.0 F 1 1.00 3.35616 1.0 F 1 1.00 1.80586 1.0 F 1 1.00 1.12753 1.0 F 1 1.00 0.525113 1.0 F 1 1.00 0.325459 1.0 F 1 1.00 0.142576 1.0 F 1 1.00 0.0762165 1.0 G 1 1.00 3.26741 1.0 G 1 1.00 1.05966 1.0 G 1 1.00 0.581174 1.0 G 1 1.00 0.292277 1.0 G 1 1.00 0.159194 1.0 H 1 1.00 1.55037 1.0 H 1 1.00 0.863212 1.0 H 1 1.00 0.50111 1.0 H 1 1.00 0.250532 1.0 H 1 1.00 0.153026 1.0 I 1 1.00 0.591024 1.0 I 1 1.00 0.247257 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Hf 0 S 1 1.00 3.6222 1.0 S 1 1.00 3.06818 1.0 S 1 1.00 2.35361 1.0 S 1 1.00 1.24898 1.0 S 1 1.00 0.49512 1.0 S 1 1.00 0.240072 1.0 S 1 1.00 0.134886 1.0 S 1 1.00 0.0628668 1.0 S 1 1.00 0.0335204 1.0 S 1 1.00 0.0171312 1.0 P 1 1.00 5.58157 1.0 P 1 1.00 3.83413 1.0 P 1 1.00 2.47162 1.0 P 1 1.00 1.1855 1.0 P 1 1.00 0.796138 1.0 P 1 1.00 0.32411 1.0 P 1 1.00 0.114205 1.0 P 1 1.00 0.0836749 1.0 P 1 1.00 0.0275586 1.0 D 1 1.00 7.4859 1.0 D 1 1.00 4.81424 1.0 D 1 1.00 2.01858 1.0 D 1 1.00 1.11712 1.0 D 1 1.00 0.599178 1.0 D 1 1.00 0.354042 1.0 D 1 1.00 0.158839 1.0 D 1 1.00 0.073847 1.0 F 1 1.00 4.64927 1.0 F 1 1.00 2.04689 1.0 F 1 1.00 1.08468 1.0 F 1 1.00 0.733634 1.0 F 1 1.00 0.38688 1.0 F 1 1.00 0.168482 1.0 F 1 1.00 0.0737354 1.0 G 1 1.00 3.7516 1.0 G 1 1.00 1.58676 1.0 G 1 1.00 0.810577 1.0 G 1 1.00 0.370983 1.0 G 1 1.00 0.176705 1.0 H 1 1.00 1.55419 1.0 H 1 1.00 0.94246 1.0 H 1 1.00 0.606055 1.0 H 1 1.00 0.297288 1.0 H 1 1.00 0.14584 1.0 I 1 1.00 0.870041 1.0 I 1 1.00 0.322739 1.0 S 1 1.00 0.00654244 1.0 P 1 1.00 0.00109364 1.0 D 1 1.00 0.00275835 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ta 0 S 1 1.00 4.0079 1.0 S 1 1.00 3.27179 1.0 S 1 1.00 2.41807 1.0 S 1 1.00 1.14518 1.0 S 1 1.00 0.539685 1.0 S 1 1.00 0.281342 1.0 S 1 1.00 0.163388 1.0 S 1 1.00 0.0718325 1.0 S 1 1.00 0.037951 1.0 S 1 1.00 0.0199151 1.0 P 1 1.00 6.30068 1.0 P 1 1.00 4.20712 1.0 P 1 1.00 2.82413 1.0 P 1 1.00 1.52108 1.0 P 1 1.00 0.806069 1.0 P 1 1.00 0.41759 1.0 P 1 1.00 0.16287 1.0 P 1 1.00 0.0613915 1.0 P 1 1.00 0.027612 1.0 D 1 1.00 5.99718 1.0 D 1 1.00 4.19687 1.0 D 1 1.00 2.74288 1.0 D 1 1.00 1.18865 1.0 D 1 1.00 0.795478 1.0 D 1 1.00 0.327524 1.0 D 1 1.00 0.15951 1.0 D 1 1.00 0.0647098 1.0 F 1 1.00 4.82474 1.0 F 1 1.00 2.20907 1.0 F 1 1.00 1.19457 1.0 F 1 1.00 0.727921 1.0 F 1 1.00 0.400656 1.0 F 1 1.00 0.19398 1.0 F 1 1.00 0.0821106 1.0 G 1 1.00 5.10192 1.0 G 1 1.00 1.83697 1.0 G 1 1.00 0.932426 1.0 G 1 1.00 0.396829 1.0 G 1 1.00 0.190405 1.0 H 1 1.00 2.5706 1.0 H 1 1.00 1.36347 1.0 H 1 1.00 0.616461 1.0 H 1 1.00 0.292809 1.0 H 1 1.00 0.150952 1.0 I 1 1.00 1.13594 1.0 I 1 1.00 0.415338 1.0 S 1 1.00 0.00811972 1.0 P 1 1.00 0.0105619 1.0 D 1 1.00 0.0233214 1.0 ! A. Hellweg, D. Rappoport, to be published. **** W 0 S 1 1.00 4.06352 1.0 S 1 1.00 3.28883 1.0 S 1 1.00 2.60442 1.0 S 1 1.00 1.42296 1.0 S 1 1.00 0.65363 1.0 S 1 1.00 0.353028 1.0 S 1 1.00 0.210166 1.0 S 1 1.00 0.0922672 1.0 S 1 1.00 0.0475992 1.0 S 1 1.00 0.0247841 1.0 P 1 1.00 7.15912 1.0 P 1 1.00 4.60136 1.0 P 1 1.00 2.70837 1.0 P 1 1.00 1.63162 1.0 P 1 1.00 1.01324 1.0 P 1 1.00 0.482026 1.0 P 1 1.00 0.221773 1.0 P 1 1.00 0.0992497 1.0 P 1 1.00 0.0362572 1.0 D 1 1.00 5.86657 1.0 D 1 1.00 4.40282 1.0 D 1 1.00 2.84509 1.0 D 1 1.00 1.33483 1.0 D 1 1.00 0.73171 1.0 D 1 1.00 0.336935 1.0 D 1 1.00 0.175974 1.0 D 1 1.00 0.0929056 1.0 F 1 1.00 3.75547 1.0 F 1 1.00 2.62184 1.0 F 1 1.00 1.27064 1.0 F 1 1.00 0.86833 1.0 F 1 1.00 0.427222 1.0 F 1 1.00 0.20236 1.0 F 1 1.00 0.0980546 1.0 G 1 1.00 5.42584 1.0 G 1 1.00 2.01591 1.0 G 1 1.00 1.06067 1.0 G 1 1.00 0.446825 1.0 G 1 1.00 0.22461 1.0 H 1 1.00 2.59472 1.0 H 1 1.00 1.64519 1.0 H 1 1.00 0.902816 1.0 H 1 1.00 0.435714 1.0 H 1 1.00 0.223465 1.0 I 1 1.00 1.4341 1.0 I 1 1.00 0.522482 1.0 S 1 1.00 0.00510975 1.0 P 1 1.00 0.0159489 1.0 D 1 1.00 0.00506635 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Re 0 S 1 1.00 3.96623 1.0 S 1 1.00 3.35769 1.0 S 1 1.00 2.66766 1.0 S 1 1.00 1.75997 1.0 S 1 1.00 0.859305 1.0 S 1 1.00 0.443844 1.0 S 1 1.00 0.258557 1.0 S 1 1.00 0.111777 1.0 S 1 1.00 0.0611434 1.0 S 1 1.00 0.032566 1.0 P 1 1.00 6.55182 1.0 P 1 1.00 4.32056 1.0 P 1 1.00 2.8034 1.0 P 1 1.00 1.55266 1.0 P 1 1.00 0.930163 1.0 P 1 1.00 0.441897 1.0 P 1 1.00 0.214189 1.0 P 1 1.00 0.113831 1.0 P 1 1.00 0.0414245 1.0 D 1 1.00 5.79937 1.0 D 1 1.00 4.71739 1.0 D 1 1.00 3.2733 1.0 D 1 1.00 1.44484 1.0 D 1 1.00 0.870746 1.0 D 1 1.00 0.411213 1.0 D 1 1.00 0.270115 1.0 D 1 1.00 0.154447 1.0 F 1 1.00 4.24663 1.0 F 1 1.00 2.85408 1.0 F 1 1.00 1.79357 1.0 F 1 1.00 1.08633 1.0 F 1 1.00 0.554695 1.0 F 1 1.00 0.269331 1.0 F 1 1.00 0.131693 1.0 G 1 1.00 7.10235 1.0 G 1 1.00 2.15761 1.0 G 1 1.00 1.21454 1.0 G 1 1.00 0.485512 1.0 G 1 1.00 0.284022 1.0 H 1 1.00 3.60322 1.0 H 1 1.00 1.93396 1.0 H 1 1.00 0.849829 1.0 H 1 1.00 0.381922 1.0 H 1 1.00 0.208599 1.0 I 1 1.00 1.73532 1.0 I 1 1.00 0.641608 1.0 S 1 1.00 0.00517807 1.0 P 1 1.00 0.0187048 1.0 D 1 1.00 0.0147682 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Os 0 S 1 1.00 4.1286 1.0 S 1 1.00 3.52299 1.0 S 1 1.00 2.86526 1.0 S 1 1.00 1.98214 1.0 S 1 1.00 0.987159 1.0 S 1 1.00 0.492636 1.0 S 1 1.00 0.286236 1.0 S 1 1.00 0.123359 1.0 S 1 1.00 0.0675357 1.0 S 1 1.00 0.0360797 1.0 P 1 1.00 6.48009 1.0 P 1 1.00 4.79635 1.0 P 1 1.00 3.70474 1.0 P 1 1.00 2.3003 1.0 P 1 1.00 1.12995 1.0 P 1 1.00 0.592025 1.0 P 1 1.00 0.304708 1.0 P 1 1.00 0.196891 1.0 P 1 1.00 0.0730653 1.0 D 1 1.00 6.64925 1.0 D 1 1.00 4.96182 1.0 D 1 1.00 3.34444 1.0 D 1 1.00 1.44913 1.0 D 1 1.00 1.13002 1.0 D 1 1.00 0.524392 1.0 D 1 1.00 0.306893 1.0 D 1 1.00 0.173044 1.0 F 1 1.00 4.92768 1.0 F 1 1.00 3.113 1.0 F 1 1.00 2.00011 1.0 F 1 1.00 1.21495 1.0 F 1 1.00 0.631431 1.0 F 1 1.00 0.295689 1.0 F 1 1.00 0.145991 1.0 G 1 1.00 7.72066 1.0 G 1 1.00 2.32492 1.0 G 1 1.00 1.34065 1.0 G 1 1.00 0.564173 1.0 G 1 1.00 0.282612 1.0 H 1 1.00 4.21928 1.0 H 1 1.00 2.22007 1.0 H 1 1.00 1.01723 1.0 H 1 1.00 0.507089 1.0 H 1 1.00 0.227845 1.0 I 1 1.00 2.01831 1.0 I 1 1.00 0.766244 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ir 0 S 1 1.00 5.32371 1.0 S 1 1.00 4.45057 1.0 S 1 1.00 3.45235 1.0 S 1 1.00 2.17373 1.0 S 1 1.00 1.08026 1.0 S 1 1.00 0.53816 1.0 S 1 1.00 0.298348 1.0 S 1 1.00 0.129548 1.0 S 1 1.00 0.0725071 1.0 S 1 1.00 0.0392446 1.0 P 1 1.00 6.45202 1.0 P 1 1.00 4.70452 1.0 P 1 1.00 3.42055 1.0 P 1 1.00 1.91894 1.0 P 1 1.00 1.06076 1.0 P 1 1.00 0.576661 1.0 P 1 1.00 0.306278 1.0 P 1 1.00 0.162087 1.0 P 1 1.00 0.0587917 1.0 D 1 1.00 6.20353 1.0 D 1 1.00 5.17298 1.0 D 1 1.00 3.82016 1.0 D 1 1.00 1.64386 1.0 D 1 1.00 1.08647 1.0 D 1 1.00 0.515101 1.0 D 1 1.00 0.305321 1.0 D 1 1.00 0.181093 1.0 F 1 1.00 4.89823 1.0 F 1 1.00 3.38648 1.0 F 1 1.00 1.81242 1.0 F 1 1.00 1.18099 1.0 F 1 1.00 0.6448 1.0 F 1 1.00 0.319937 1.0 F 1 1.00 0.158291 1.0 G 1 1.00 6.21191 1.0 G 1 1.00 2.58139 1.0 G 1 1.00 1.40692 1.0 G 1 1.00 0.638905 1.0 G 1 1.00 0.287724 1.0 H 1 1.00 4.96012 1.0 H 1 1.00 2.49235 1.0 H 1 1.00 1.10354 1.0 H 1 1.00 0.549151 1.0 H 1 1.00 0.251181 1.0 I 1 1.00 2.27755 1.0 I 1 1.00 0.890077 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pt 0 S 1 1.00 5.2038 1.0 S 1 1.00 4.43613 1.0 S 1 1.00 3.91193 1.0 S 1 1.00 2.58906 1.0 S 1 1.00 1.29218 1.0 S 1 1.00 0.648569 1.0 S 1 1.00 0.341883 1.0 S 1 1.00 0.144598 1.0 S 1 1.00 0.0803538 1.0 S 1 1.00 0.0432994 1.0 P 1 1.00 7.3025 1.0 P 1 1.00 4.97861 1.0 P 1 1.00 3.26288 1.0 P 1 1.00 1.81114 1.0 P 1 1.00 1.18868 1.0 P 1 1.00 0.612204 1.0 P 1 1.00 0.317931 1.0 P 1 1.00 0.16541 1.0 P 1 1.00 0.0515854 1.0 D 1 1.00 8.07846 1.0 D 1 1.00 5.47924 1.0 D 1 1.00 3.51068 1.0 D 1 1.00 2.06049 1.0 D 1 1.00 1.17301 1.0 D 1 1.00 0.510885 1.0 D 1 1.00 0.304661 1.0 D 1 1.00 0.162688 1.0 F 1 1.00 4.68987 1.0 F 1 1.00 3.49292 1.0 F 1 1.00 1.97156 1.0 F 1 1.00 1.13373 1.0 F 1 1.00 0.609111 1.0 F 1 1.00 0.299465 1.0 F 1 1.00 0.174909 1.0 G 1 1.00 6.51559 1.0 G 1 1.00 2.72912 1.0 G 1 1.00 1.44308 1.0 G 1 1.00 0.689489 1.0 G 1 1.00 0.274357 1.0 H 1 1.00 5.0792 1.0 H 1 1.00 2.71025 1.0 H 1 1.00 1.20874 1.0 H 1 1.00 0.573273 1.0 H 1 1.00 0.255884 1.0 I 1 1.00 2.52068 1.0 I 1 1.00 1.00135 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Au 0 S 1 1.00 7.99195 1.0 S 1 1.00 6.07816 1.0 S 1 1.00 5.26286 1.0 S 1 1.00 3.74718 1.0 S 1 1.00 1.65582 1.0 S 1 1.00 0.805048 1.0 S 1 1.00 0.45834 1.0 S 1 1.00 0.199696 1.0 S 1 1.00 0.110432 1.0 S 1 1.00 0.0579185 1.0 P 1 1.00 6.755 1.0 P 1 1.00 5.09616 1.0 P 1 1.00 4.05668 1.0 P 1 1.00 2.20351 1.0 P 1 1.00 1.42149 1.0 P 1 1.00 0.766999 1.0 P 1 1.00 0.410697 1.0 P 1 1.00 0.172554 1.0 P 1 1.00 0.0675385 1.0 D 1 1.00 9.76276 1.0 D 1 1.00 5.80829 1.0 D 1 1.00 3.6828 1.0 D 1 1.00 2.19038 1.0 D 1 1.00 1.23302 1.0 D 1 1.00 0.598432 1.0 D 1 1.00 0.39658 1.0 D 1 1.00 0.197319 1.0 F 1 1.00 5.16945 1.0 F 1 1.00 3.72873 1.0 F 1 1.00 2.09643 1.0 F 1 1.00 1.3343 1.0 F 1 1.00 0.790639 1.0 F 1 1.00 0.384587 1.0 F 1 1.00 0.189108 1.0 G 1 1.00 7.26959 1.0 G 1 1.00 2.89341 1.0 G 1 1.00 1.5954 1.0 G 1 1.00 0.778082 1.0 G 1 1.00 0.325952 1.0 H 1 1.00 5.91342 1.0 H 1 1.00 2.95538 1.0 H 1 1.00 1.35156 1.0 H 1 1.00 0.628676 1.0 H 1 1.00 0.302718 1.0 I 1 1.00 2.76068 1.0 I 1 1.00 1.14798 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Hg 0 S 1 1.00 10.2059 1.0 S 1 1.00 7.82396 1.0 S 1 1.00 6.33174 1.0 S 1 1.00 3.90463 1.0 S 1 1.00 2.00823 1.0 S 1 1.00 1.02032 1.0 S 1 1.00 0.575861 1.0 S 1 1.00 0.254745 1.0 S 1 1.00 0.131387 1.0 S 1 1.00 0.077409 1.0 P 1 1.00 7.26716 1.0 P 1 1.00 5.53507 1.0 P 1 1.00 4.18788 1.0 P 1 1.00 2.69012 1.0 P 1 1.00 1.39568 1.0 P 1 1.00 0.860611 1.0 P 1 1.00 0.50964 1.0 P 1 1.00 0.218909 1.0 P 1 1.00 0.093193 1.0 D 1 1.00 11.8368 1.0 D 1 1.00 6.41724 1.0 D 1 1.00 3.54627 1.0 D 1 1.00 2.43209 1.0 D 1 1.00 1.27329 1.0 D 1 1.00 0.681211 1.0 D 1 1.00 0.341703 1.0 D 1 1.00 0.174281 1.0 F 1 1.00 5.51107 1.0 F 1 1.00 4.08709 1.0 F 1 1.00 2.31215 1.0 F 1 1.00 1.27181 1.0 F 1 1.00 0.805991 1.0 F 1 1.00 0.441605 1.0 F 1 1.00 0.217469 1.0 G 1 1.00 3.96493 1.0 G 1 1.00 3.29611 1.0 G 1 1.00 1.42451 1.0 G 1 1.00 0.821053 1.0 G 1 1.00 0.412224 1.0 H 1 1.00 4.61902 1.0 H 1 1.00 3.24416 1.0 H 1 1.00 1.46701 1.0 H 1 1.00 0.707621 1.0 H 1 1.00 0.339007 1.0 I 1 1.00 3.00079 1.0 I 1 1.00 1.2728 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Tl 0 S 1 1.00 9.34394 1.0 S 1 1.00 7.88906 1.0 S 1 1.00 6.27917 1.0 S 1 1.00 4.17959 1.0 S 1 1.00 1.67478 1.0 S 1 1.00 0.909475 1.0 S 1 1.00 0.645832 1.0 S 1 1.00 0.216576 1.0 S 1 1.00 0.297681 1.0 S 1 1.00 0.101639 1.0 P 1 1.00 9.5707 1.0 P 1 1.00 7.15298 1.0 P 1 1.00 4.82238 1.0 P 1 1.00 3.5042 1.0 P 1 1.00 2.02832 1.0 P 1 1.00 1.28775 1.0 P 1 1.00 0.541541 1.0 P 1 1.00 0.265103 1.0 P 1 1.00 0.178398 1.0 P 1 1.00 0.108061 1.0 D 1 1.00 9.15487 1.0 D 1 1.00 7.16998 1.0 D 1 1.00 5.05317 1.0 D 1 1.00 2.46473 1.0 D 1 1.00 1.50841 1.0 D 1 1.00 0.802953 1.0 D 1 1.00 0.435303 1.0 D 1 1.00 0.236999 1.0 D 1 1.00 0.133895 1.0 F 1 1.00 5.90116 1.0 F 1 1.00 5.03138 1.0 F 1 1.00 3.15654 1.0 F 1 1.00 1.59462 1.0 F 1 1.00 0.985921 1.0 F 1 1.00 0.579997 1.0 F 1 1.00 0.273811 1.0 F 1 1.00 0.13223 1.0 G 1 1.00 8.03496 1.0 G 1 1.00 3.86897 1.0 G 1 1.00 2.15776 1.0 G 1 1.00 0.976355 1.0 G 1 1.00 0.523488 1.0 G 1 1.00 0.255282 1.0 H 1 1.00 3.61502 1.0 H 1 1.00 2.03066 1.0 H 1 1.00 0.898084 1.0 H 1 1.00 0.452608 1.0 I 1 1.00 1.72607 1.0 I 1 1.00 0.770785 1.0 S 1 1.00 0.0366134 1.0 P 1 1.00 0.066076 1.0 D 1 1.00 0.0471694 1.0 F 1 1.00 0.0714165 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pb 0 S 1 1.00 9.25278 1.0 S 1 1.00 7.45705 1.0 S 1 1.00 5.71803 1.0 S 1 1.00 3.81042 1.0 S 1 1.00 1.59873 1.0 S 1 1.00 0.885853 1.0 S 1 1.00 0.637754 1.0 S 1 1.00 0.250635 1.0 S 1 1.00 0.309956 1.0 S 1 1.00 0.128141 1.0 P 1 1.00 10.5409 1.0 P 1 1.00 8.12156 1.0 P 1 1.00 5.70577 1.0 P 1 1.00 3.43822 1.0 P 1 1.00 2.45405 1.0 P 1 1.00 1.14995 1.0 P 1 1.00 0.645061 1.0 P 1 1.00 0.332725 1.0 P 1 1.00 0.224196 1.0 P 1 1.00 0.125907 1.0 D 1 1.00 9.58874 1.0 D 1 1.00 7.55588 1.0 D 1 1.00 5.54576 1.0 D 1 1.00 2.75767 1.0 D 1 1.00 1.65867 1.0 D 1 1.00 0.902325 1.0 D 1 1.00 0.502307 1.0 D 1 1.00 0.292078 1.0 D 1 1.00 0.159307 1.0 F 1 1.00 6.56872 1.0 F 1 1.00 5.66595 1.0 F 1 1.00 3.64809 1.0 F 1 1.00 1.78012 1.0 F 1 1.00 1.12184 1.0 F 1 1.00 0.595407 1.0 F 1 1.00 0.291731 1.0 F 1 1.00 0.141036 1.0 G 1 1.00 8.44645 1.0 G 1 1.00 4.21134 1.0 G 1 1.00 2.27879 1.0 G 1 1.00 1.16247 1.0 G 1 1.00 0.578639 1.0 G 1 1.00 0.282825 1.0 H 1 1.00 3.94691 1.0 H 1 1.00 2.19193 1.0 H 1 1.00 0.994451 1.0 H 1 1.00 0.493257 1.0 I 1 1.00 1.96979 1.0 I 1 1.00 0.857734 1.0 S 1 1.00 0.0572296 1.0 P 1 1.00 0.0601622 1.0 D 1 1.00 0.0695546 1.0 F 1 1.00 0.0718473 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Bi 0 S 1 1.00 9.93359 1.0 S 1 1.00 8.23146 1.0 S 1 1.00 6.4718 1.0 S 1 1.00 4.29982 1.0 S 1 1.00 1.65593 1.0 S 1 1.00 0.949691 1.0 S 1 1.00 0.664781 1.0 S 1 1.00 0.196723 1.0 S 1 1.00 0.318812 1.0 S 1 1.00 0.0952748 1.0 P 1 1.00 12.5639 1.0 P 1 1.00 8.32512 1.0 P 1 1.00 6.4765 1.0 P 1 1.00 3.79449 1.0 P 1 1.00 2.4186 1.0 P 1 1.00 1.54819 1.0 P 1 1.00 0.667814 1.0 P 1 1.00 0.445419 1.0 P 1 1.00 0.253768 1.0 P 1 1.00 0.141572 1.0 D 1 1.00 10.2476 1.0 D 1 1.00 6.48398 1.0 D 1 1.00 4.06468 1.0 D 1 1.00 2.58335 1.0 D 1 1.00 1.1562 1.0 D 1 1.00 0.712451 1.0 D 1 1.00 0.461325 1.0 D 1 1.00 0.212048 1.0 D 1 1.00 0.117943 1.0 F 1 1.00 9.32815 1.0 F 1 1.00 7.82289 1.0 F 1 1.00 4.29523 1.0 F 1 1.00 2.37946 1.0 F 1 1.00 1.4842 1.0 F 1 1.00 0.695328 1.0 F 1 1.00 0.396515 1.0 F 1 1.00 0.19899 1.0 G 1 1.00 6.9123 1.0 G 1 1.00 5.0271 1.0 G 1 1.00 2.34246 1.0 G 1 1.00 1.41656 1.0 G 1 1.00 0.647502 1.0 G 1 1.00 0.327814 1.0 H 1 1.00 4.24441 1.0 H 1 1.00 2.42409 1.0 H 1 1.00 1.09034 1.0 H 1 1.00 0.574026 1.0 I 1 1.00 2.25681 1.0 I 1 1.00 0.968553 1.0 S 1 1.00 0.0423567 1.0 P 1 1.00 0.0718662 1.0 D 1 1.00 0.0684708 1.0 F 1 1.00 0.0874441 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Po 0 S 1 1.00 9.60456 1.0 S 1 1.00 7.80202 1.0 S 1 1.00 6.04404 1.0 S 1 1.00 4.05935 1.0 S 1 1.00 1.62309 1.0 S 1 1.00 0.95939 1.0 S 1 1.00 0.678257 1.0 S 1 1.00 0.191167 1.0 S 1 1.00 0.322132 1.0 S 1 1.00 0.095106 1.0 P 1 1.00 12.4256 1.0 P 1 1.00 8.9421 1.0 P 1 1.00 6.71804 1.0 P 1 1.00 4.50956 1.0 P 1 1.00 2.51359 1.0 P 1 1.00 1.53927 1.0 P 1 1.00 0.702761 1.0 P 1 1.00 0.469566 1.0 P 1 1.00 0.268388 1.0 P 1 1.00 0.154651 1.0 D 1 1.00 10.6139 1.0 D 1 1.00 6.37567 1.0 D 1 1.00 4.42561 1.0 D 1 1.00 2.68244 1.0 D 1 1.00 1.20952 1.0 D 1 1.00 0.720125 1.0 D 1 1.00 0.426979 1.0 D 1 1.00 0.237004 1.0 D 1 1.00 0.113446 1.0 F 1 1.00 8.91123 1.0 F 1 1.00 7.47933 1.0 F 1 1.00 4.32692 1.0 F 1 1.00 2.44528 1.0 F 1 1.00 1.51751 1.0 F 1 1.00 0.680957 1.0 F 1 1.00 0.403982 1.0 F 1 1.00 0.200098 1.0 G 1 1.00 7.94586 1.0 G 1 1.00 4.95967 1.0 G 1 1.00 2.66905 1.0 G 1 1.00 1.39615 1.0 G 1 1.00 0.682467 1.0 G 1 1.00 0.330872 1.0 H 1 1.00 4.46842 1.0 H 1 1.00 2.52396 1.0 H 1 1.00 1.20248 1.0 H 1 1.00 0.567366 1.0 I 1 1.00 2.36042 1.0 I 1 1.00 0.987606 1.0 S 1 1.00 0.0331033 1.0 P 1 1.00 0.0645048 1.0 D 1 1.00 0.0456818 1.0 F 1 1.00 0.084643 1.0 ! A. Hellweg, D. Rappoport, to be published. **** At 0 S 1 1.00 9.60943 1.0 S 1 1.00 7.79528 1.0 S 1 1.00 6.08677 1.0 S 1 1.00 4.2563 1.0 S 1 1.00 1.89054 1.0 S 1 1.00 1.05625 1.0 S 1 1.00 0.731403 1.0 S 1 1.00 0.221302 1.0 S 1 1.00 0.346314 1.0 S 1 1.00 0.113356 1.0 P 1 1.00 13.7283 1.0 P 1 1.00 9.30374 1.0 P 1 1.00 8.00403 1.0 P 1 1.00 4.74661 1.0 P 1 1.00 2.69206 1.0 P 1 1.00 1.72441 1.0 P 1 1.00 0.786584 1.0 P 1 1.00 0.534327 1.0 P 1 1.00 0.297601 1.0 P 1 1.00 0.173158 1.0 D 1 1.00 9.56773 1.0 D 1 1.00 7.54301 1.0 D 1 1.00 5.75569 1.0 D 1 1.00 2.20774 1.0 D 1 1.00 1.41144 1.0 D 1 1.00 0.678107 1.0 D 1 1.00 0.497571 1.0 D 1 1.00 0.285225 1.0 D 1 1.00 0.138454 1.0 F 1 1.00 9.47528 1.0 F 1 1.00 8.04428 1.0 F 1 1.00 4.91724 1.0 F 1 1.00 2.732 1.0 F 1 1.00 1.75037 1.0 F 1 1.00 0.721953 1.0 F 1 1.00 0.440812 1.0 F 1 1.00 0.215134 1.0 G 1 1.00 7.1861 1.0 G 1 1.00 5.72062 1.0 G 1 1.00 2.78727 1.0 G 1 1.00 1.57856 1.0 G 1 1.00 0.760057 1.0 G 1 1.00 0.376251 1.0 H 1 1.00 4.72476 1.0 H 1 1.00 2.78951 1.0 H 1 1.00 1.30092 1.0 H 1 1.00 0.621692 1.0 I 1 1.00 2.66237 1.0 I 1 1.00 1.0992 1.0 S 1 1.00 0.0431589 1.0 P 1 1.00 0.0784212 1.0 D 1 1.00 0.0623859 1.0 F 1 1.00 0.104267 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rn 0 S 1 1.00 11.5239 1.0 S 1 1.00 9.7131 1.0 S 1 1.00 6.99765 1.0 S 1 1.00 4.3542 1.0 S 1 1.00 2.33015 1.0 S 1 1.00 1.1436 1.0 S 1 1.00 0.811555 1.0 S 1 1.00 0.248214 1.0 S 1 1.00 0.395948 1.0 S 1 1.00 0.121928 1.0 P 1 1.00 15.0563 1.0 P 1 1.00 10.5013 1.0 P 1 1.00 8.5455 1.0 P 1 1.00 5.24889 1.0 P 1 1.00 3.31797 1.0 P 1 1.00 1.74973 1.0 P 1 1.00 0.730488 1.0 P 1 1.00 0.540146 1.0 P 1 1.00 0.33496 1.0 P 1 1.00 0.206577 1.0 D 1 1.00 9.60337 1.0 D 1 1.00 8.27961 1.0 D 1 1.00 6.09442 1.0 D 1 1.00 2.4761 1.0 D 1 1.00 1.57367 1.0 D 1 1.00 0.979428 1.0 D 1 1.00 0.531484 1.0 D 1 1.00 0.292423 1.0 D 1 1.00 0.158071 1.0 F 1 1.00 12.2323 1.0 F 1 1.00 8.58573 1.0 F 1 1.00 5.27163 1.0 F 1 1.00 3.09418 1.0 F 1 1.00 1.88006 1.0 F 1 1.00 0.891451 1.0 F 1 1.00 0.541638 1.0 F 1 1.00 0.280176 1.0 G 1 1.00 7.71728 1.0 G 1 1.00 5.99413 1.0 G 1 1.00 3.08849 1.0 G 1 1.00 1.77857 1.0 G 1 1.00 0.844231 1.0 G 1 1.00 0.437767 1.0 H 1 1.00 5.1414 1.0 H 1 1.00 2.95988 1.0 H 1 1.00 1.47037 1.0 H 1 1.00 0.685764 1.0 I 1 1.00 2.9669 1.0 I 1 1.00 1.23114 1.0 S 1 1.00 0.0718215 1.0 P 1 1.00 0.110805 1.0 D 1 1.00 0.0845881 1.0 F 1 1.00 0.137933 1.0 ! A. Hellweg, D. Rappoport, to be published. **** libint-2.3.0-beta.3/lib/basis/def2-qzvppd.g94000066400000000000000000002663471303576675600204510ustar00rootroot00000000000000! Def2-QZVPPD EMSL Basis Set Exchange Library 2/01/15 6:52 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: Dmitrij Rappoport and F. Furche, Property-optimized Gaussian basis sets for molecular response calculations, J. Chem. Phys. 133, 134105 (2010). ! **** H 0 S 4 1.00 190.69169000 0.70815167000E-03 28.605532000 0.54678827000E-02 6.5095943000 0.27966605000E-01 1.8412455000 0.10764538000 S 1 1.00 0.59853725000 1.0000000 S 1 1.00 0.21397624000 1.0000000 S 1 1.00 0.80316286000E-01 1.0000000 P 1 1.00 2.2920000000 1.0000000 P 1 1.00 0.83800000000 1.0000000 P 1 1.00 0.29200000000 1.0000000 P 1 1.00 0.84063199228E-01 1.0000000 D 1 1.00 2.0620000000 1.0000000 D 1 1.00 0.66200000000 1.0000000 F 1 1.00 1.3970000000 1.0000000 **** He 0 S 5 1.00 1144.6470809 0.35861578618E-03 171.64596667 0.27725434466E-02 39.066056254 0.14241892216E-01 11.051401989 0.55457352277E-01 3.5725574473 0.16170511810 S 1 1.00 1.2429415962 1.0000000 S 1 1.00 0.44807668730 1.0000000 S 1 1.00 0.16411579128 1.0000000 P 1 1.00 5.9940000000 1.0000000 P 1 1.00 1.7450000000 1.0000000 P 1 1.00 0.56000000000 1.0000000 P 1 1.00 0.16298923122 1.0000000 D 1 1.00 4.2990000000 1.0000000 D 1 1.00 1.2230000000 1.0000000 F 1 1.00 2.6800000000 1.0000000 **** Li 0 S 9 1.00 14853.9770850 0.42711388815E-04 2225.2236477 0.33235310800E-03 504.88739008 0.17518436649E-02 142.45847548 0.73477995850E-02 46.315599580 0.25899837683E-01 16.655335474 0.76670682431E-01 6.4331186199 0.18276075765 2.6027043858 0.32655434038 1.0897245405 0.37000429828 S 2 1.00 4.4236595971 0.11120987921 1.2356394990 0.79987335862 S 1 1.00 0.46067470602 1.0000000 S 1 1.00 0.96617166955E-01 1.0000000 S 1 1.00 0.45915452296E-01 1.0000000 S 1 1.00 0.21140048730E-01 1.0000000 P 3 1.00 3.2605109206 0.86504749023E-02 0.65003043115 0.47614123736E-01 0.16941671073 0.21001138000 P 1 1.00 0.55732343767E-01 1.0000000 P 1 1.00 0.20489959241E-01 1.0000000 P 1 1.00 3.3270000000 1.0000000 D 1 1.00 0.23000000000 1.0000000 D 1 1.00 0.75700000000E-01 1.0000000 F 1 1.00 0.13500000000 1.0000000 **** Be 0 S 8 1.00 29646.7044070 0.37943320869E-04 4428.7614354 0.29605352634E-03 1005.4701332 0.15572477356E-02 284.15339578 0.65323195769E-02 92.504356461 0.23116861005E-01 33.311016058 0.69458515249E-01 12.911553314 0.17014371331 5.2665497361 0.31682711374 S 2 1.00 22.995386380 0.81791122747E-01 6.6236354176 0.80000038023 S 1 1.00 2.2289595003 1.0000000 S 1 1.00 0.95302433451 1.0000000 S 1 1.00 0.24651602436 1.0000000 S 1 1.00 0.10153895315 1.0000000 S 1 1.00 0.41551374604E-01 1.0000000 P 4 1.00 14.099789445 0.38508871145E-02 3.1803188482 0.24152380771E-01 0.90489220496 0.97926925156E-01 0.30411585508 0.29470380030 P 1 1.00 0.11302606657 1.0000000 P 1 1.00 0.42831733691E-01 1.0000000 P 1 1.00 6.4000000000 1.0000000 D 1 1.00 0.36000000000 1.0000000 D 1 1.00 0.90000000000E-01 1.0000000 F 1 1.00 0.29000000000 1.0000000 **** B 0 S 8 1.00 46447.6670560 0.38388681014E-04 6957.6889042 0.29836770197E-03 1583.4428403 0.15645478806E-02 448.46601009 0.65476770742E-02 146.28639262 0.23139008388E-01 52.784386084 0.69615799357E-01 20.519396170 0.17119636876 8.4185659258 0.31913191837 S 2 1.00 36.510018312 0.78990617244E-01 10.541854005 0.78926384265 S 1 1.00 3.6004091387 1.0000000 S 1 1.00 1.5617023749 1.0000000 S 1 1.00 0.44997370775 1.0000000 S 1 1.00 0.18075230237 1.0000000 S 1 1.00 0.71596696319E-01 1.0000000 S 1 1.00 0.29941402533E-01 1.0000000 P 5 1.00 72.240462760 0.86539170411E-03 16.807707208 0.68762067365E-02 5.2259410747 0.30976687148E-01 1.8508350671 0.10432357913 0.72206782663 0.26164137577 P 1 1.00 0.29491018056 1.0000000 P 1 1.00 0.12201141839 1.0000000 P 1 1.00 0.49865393625E-01 1.0000000 D 1 1.00 1.1100000000 1.0000000 D 1 1.00 0.40200000000 1.0000000 D 1 1.00 0.14500000000 1.0000000 D 1 1.00 0.50896593879E-01 1.0000000 F 1 1.00 0.88200000000 1.0000000 F 1 1.00 0.31100000000 1.0000000 G 1 1.00 0.67300000000 1.0000000 **** C 0 S 8 1.00 67025.0710290 0.38736308501E-04 10039.9865380 0.30107917575E-03 2284.9316911 0.15787918095E-02 647.14122130 0.66087087195E-02 211.09472335 0.23367123250E-01 76.177643862 0.70420716898E-01 29.633839163 0.17360344953 12.187785081 0.32292305648 S 2 1.00 53.026006299 0.74897404492E-01 15.258502776 0.76136220983 S 1 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0.34554856483 D 1 1.00 1.2500769617 1.0000000 D 1 1.00 0.51172841843 1.0000000 D 1 1.00 0.20000000000 1.0000000 D 1 1.00 0.65822945067E-01 1.0000000 F 1 1.00 11.333391939 1.0000000 F 1 1.00 3.5185505690 1.0000000 F 1 1.00 0.28400000000 1.0000000 F 1 1.00 0.70970000000 1.0000000 G 1 1.00 0.57300000000 1.0000000 **** Br 0 S 11 1.00 10629044.2640000 0.59322104325E-05 1591918.2739000 0.46118980689E-04 362333.9843700 0.24244612378E-03 102643.1114100 0.10231422748E-02 33489.8466680 0.37121984175E-02 12091.2471900 0.11978107933E-01 4716.1908789 0.34682692842E-01 1956.1598080 0.89068331264E-01 853.08595848 0.19330124567 387.96633666 0.32071144956 182.85156613 0.32996797574 S 4 1.00 3240.4086421 0.65905194070E-02 1000.4631935 0.68439609656E-01 383.37301682 0.34495478668 166.03929698 0.82315542085 S 1 1.00 87.919906994 1.0000000 S 1 1.00 35.675840068 1.0000000 S 1 1.00 17.543657842 1.0000000 S 1 1.00 8.4473660433 1.0000000 S 1 1.00 3.9666180616 1.0000000 S 1 1.00 1.8356815987 1.0000000 S 1 1.00 0.59084778776 1.0000000 S 1 1.00 0.28863218421 1.0000000 S 1 1.00 0.12153380537 1.0000000 S 1 1.00 0.47973937210E-01 1.0000000 P 10 1.00 26566.4765790 0.62073657410E-04 6290.5088566 0.55131636217E-03 2043.3178410 0.31680110980E-02 781.67221007 0.13816597290E-01 331.51078945 0.48018539681E-01 151.09198667 0.13162015183 72.395278166 0.26860052203 35.869510844 0.36827391093 18.139906191 0.27108612944 9.0466688944 0.76215338633E-01 P 5 1.00 253.71822146 -0.13729169381E-02 97.250818058 -0.10393811185E-01 42.034897960 -0.32204214612E-01 9.9685673555 0.24224770086 4.9395854745 0.53557868398 P 1 1.00 2.4382845475 1.0000000 P 1 1.00 1.1800000000 1.0000000 P 1 1.00 0.51047564965 1.0000000 P 1 1.00 0.21215851928 1.0000000 P 1 1.00 0.83943604990E-01 1.0000000 P 1 1.00 0.24444628965E-01 1.0000000 D 7 1.00 601.44434484 0.62783723765E-03 180.85718640 0.57205157153E-02 69.986806340 0.29002521527E-01 30.324710300 0.96446989766E-01 14.027909238 0.22065825870 6.6511702082 0.33657642375 3.1354168338 0.34872040582 D 1 1.00 1.4393591843 1.0000000 D 1 1.00 0.59350441438 1.0000000 D 1 1.00 0.23000000000 1.0000000 D 1 1.00 0.76665512897E-01 1.0000000 F 1 1.00 12.703062423 1.0000000 F 1 1.00 4.0083455670 1.0000000 F 1 1.00 0.34070000000 1.0000000 F 1 1.00 0.82570000000 1.0000000 G 1 1.00 0.64910000000 1.0000000 **** Kr 0 S 11 1.00 11713823.0080000 0.56915790360E-05 1755253.3979000 0.44214471278E-04 399717.4192400 0.23227813842E-03 113285.7926000 0.97973661050E-03 36977.2052930 0.35537627541E-02 13355.0365800 0.11468673282E-01 5210.9012988 0.33241627469E-01 2162.1137020 0.85620725674E-01 943.29291023 0.18708766876 429.20724331 0.31497583326 202.40720840 0.33406191042 S 4 1.00 3260.4985521 0.73091509287E-02 1011.1069716 0.74040355445E-01 392.44359273 0.35414962222 173.21702132 0.80188286115 S 1 1.00 96.619988467 1.0000000 S 1 1.00 38.158284867 1.0000000 S 1 1.00 18.959517570 1.0000000 S 1 1.00 9.2505996199 1.0000000 S 1 1.00 4.3486517621 1.0000000 S 1 1.00 2.0380324209 1.0000000 S 1 1.00 0.69110152540 1.0000000 S 1 1.00 0.33506065143 1.0000000 S 1 1.00 0.14074441124 1.0000000 S 1 1.00 0.56272458649E-01 1.0000000 P 10 1.00 28609.3357670 0.60526369543E-04 6773.1236364 0.53786288403E-03 2199.8011079 0.30935356550E-02 841.50201590 0.13514318412E-01 356.92110288 0.47090086910E-01 162.71174351 0.12960370449 78.004264994 0.26607435646 38.682579997 0.36775851233 19.589158685 0.27406903542 9.7990863417 0.78773352304E-01 P 5 1.00 261.37786869 -0.16397212361E-02 100.09932146 -0.12034797573E-01 44.012139363 -0.34891485263E-01 10.854010739 0.25212650561 5.4351930182 0.57400781830 P 1 1.00 2.7062805542 1.0000000 P 1 1.00 1.3195633408 1.0000000 P 1 1.00 0.58004455967 1.0000000 P 1 1.00 0.24329976264 1.0000000 P 1 1.00 0.96823725087E-01 1.0000000 P 1 1.00 0.26906848533E-01 1.0000000 D 7 1.00 665.35057386 0.59588702935E-03 200.17995366 0.54594260457E-02 77.545085570 0.27980992479E-01 33.677854345 0.94119165910E-01 15.624928334 0.21825215619 7.4427867423 0.33739971242 3.5336073535 0.35141418853 D 1 1.00 1.6363725142 1.0000000 D 1 1.00 0.67845684728 1.0000000 D 1 1.00 0.27000000000 1.0000000 D 1 1.00 0.90067366867E-01 1.0000000 F 1 1.00 14.180116992 1.0000000 F 1 1.00 4.5393183680 1.0000000 F 1 1.00 0.41300000000 1.0000000 F 1 1.00 0.95570000000 1.0000000 G 1 1.00 0.73950000000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-sv(p)-c.g94000066400000000000000000004621601303576675600202650ustar00rootroot00000000000000def2-SV(P) C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 * S 2 1.00 9.33521609 .64609379 1.86110704 1.37005241 S 1 1.00 .59512466 1.00000000 S 1 1.00 .26448099 1.00000000 P 2 1.00 2.45249821 .13284956 1.35403830 1.45276215 P 1 1.00 .59522394 1.00000000 D 2 1.00 1.58163766 1.49367397 .62743960 -.01070690 ! C. Hättig; PCCP 7, 59 (2005). **** He 0 S 2 1.00 24.71889717 .26232950 5.35952422 .74373221 S 1 1.00 1.56023734 1.00000000 S 1 1.00 .55343668 1.00000000 P 2 1.00 6.94853275 -.26439504 3.47887085 1.62594634 P 1 1.00 1.23998485 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Li 0 S 5 1.00 85.451043080 0.25324236000 17.875674410 1.4329803000 4.4719337600 0.90772073000 2.7154488900 0.23753913000 1.1817354400 -0.44771122000 S 1 1.00 0.42837629000 1.0000000000 S 1 1.00 0.16838543000 1.0000000000 S 1 1.00 0.10506578000 1.0000000000 S 1 1.00 0.43326330000E-01 1.0000000000 P 1 1.00 7.1346242900 0.21273138000 P 1 1.00 2.6507292800 0.38815992000 P 1 1.00 0.68766224000 1.4347271700 P 1 1.00 0.33680161000 1.0000000000 P 1 1.00 0.15852579000 1.0000000000 D 3 1.00 3.6695597600 -0.76839821000 0.63295635000 1.7744968200 0.14763175000 1.2301801800 ! C. Hättig; PCCP 7, 59 (2005). **** Be 0 * S 5 1.00 86.81101212 1.18820240 17.98174975 1.71284790 7.76958894 1.07129590 2.77177455 -.21982450 1.14846369 -.58936217 S 1 1.00 .39330203 1.00000000 S 1 1.00 .23135414 1.00000000 S 1 1.00 .09682460 1.00000000 S 1 1.00 .05658797 1.00000000 P 2 1.00 8.77639612 2.28316930 2.91244194 2.27145280 P 1 1.00 .64524808 1.00000000 P 1 1.00 .23829384 1.00000000 P 1 1.00 .14017285 1.00000000 D 2 1.00 3.46723845 .63489064 .58304893 1.95150326 D 1 1.00 .17384257 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** B 0 * S 3 1.00 146.41098372 .75852308 31.84652451 1.61698852 12.98314672 .52609360 S 1 1.00 5.48098028 1.00000000 S 1 1.00 1.96749781 1.00000000 S 1 1.00 .68668946 1.00000000 S 1 1.00 .24674611 1.00000000 S 1 1.00 .14934320 1.00000000 P 2 1.00 16.14221491 1.11913551 4.19045214 1.15216884 P 1 1.00 1.78158518 1.00000000 P 1 1.00 .71351509 1.00000000 P 1 1.00 .32237849 1.00000000 P 1 1.00 .15324320 1.00000000 D 2 1.00 6.52130491 .20543871 2.31591148 1.42659072 D 1 1.00 .86363911 1.00000000 D 1 1.00 .37498583 1.00000000 D 1 1.00 .14209836 1.00000000 F 3 1.00 2.21866183 .81087004 .74288816 1.75975495 .39772732 .33568155 ! C. Hättig; PCCP 7, 59 (2005). **** C 0 * S 3 1.00 281.47693316 .48911748 59.86260691 1.52506644 23.28284492 .53278071 S 1 1.00 9.43365439 1.00000000 S 1 1.00 3.31157947 1.00000000 S 1 1.00 1.07438579 1.00000000 S 1 1.00 .40591700 1.00000000 S 1 1.00 .20682782 1.00000000 P 2 1.00 24.79432276 1.27505829 6.37908678 1.30659648 P 1 1.00 2.73619827 1.00000000 P 1 1.00 1.13180785 1.00000000 P 1 1.00 .49171280 1.00000000 P 1 1.00 .23760591 1.00000000 D 2 1.00 9.06768796 .47011119 3.41167689 1.34112442 D 1 1.00 1.41501615 1.00000000 D 1 1.00 .58793486 1.00000000 D 1 1.00 .25753087 1.00000000 F 3 1.00 2.38701735 .79093613 1.16067992 1.39179984 .55289817 .10532469 ! C. Hättig; PCCP 7, 59 (2005). **** N 0 * S 3 1.00 291.18394257 .56533084 62.03053238 1.37490932 21.98113229 .28294012 S 1 1.00 9.06711534 1.00000000 S 1 1.00 3.60654848 1.00000000 S 1 1.00 1.37284474 1.00000000 S 1 1.00 .63709085 1.00000000 S 1 1.00 .26907231 1.00000000 P 2 1.00 34.12169197 1.03739350 8.66927085 .98879118 P 1 1.00 3.96958444 1.00000000 P 1 1.00 1.67569027 1.00000000 P 1 1.00 .69769401 1.00000000 P 1 1.00 .33582544 1.00000000 D 2 1.00 12.72717340 .53636257 5.02916611 1.31247449 D 1 1.00 2.09125025 1.00000000 D 1 1.00 .85902043 1.00000000 D 1 1.00 .35068479 1.00000000 F 3 1.00 3.46865369 .90354051 1.66865042 1.65562725 .80947600 .24984638 ! C. Hättig; PCCP 7, 59 (2005). **** O 0 * S 3 1.00 364.91291000 .58060367 77.38709400 1.40179849 24.30170600 .34994578 S 1 1.00 8.43695450 1.00000000 S 1 1.00 3.15279410 1.00000000 S 1 1.00 1.57754300 1.00000000 S 1 1.00 .78178244 1.00000000 S 1 1.00 .31652679 1.00000000 P 2 1.00 56.73594800 1.06024410 14.99721700 1.20038258 P 1 1.00 5.64281160 1.00000000 P 1 1.00 2.40692198 1.00000000 P 1 1.00 1.02640596 1.00000000 P 1 1.00 .43769977 1.00000000 D 2 1.00 12.44682100 1.13716995 6.12169170 .77017590 D 1 1.00 2.71029490 1.00000000 D 1 1.00 1.15240610 1.00000000 D 1 1.00 .41386174 1.00000000 F 3 1.00 4.77935390 .25251741 2.32046420 1.78671278 1.09128040 .32923623 ! C. Hättig; PCCP 7, 59 (2005). **** F 0 * S 3 1.00 423.09461295 .76390649 94.25656621 1.36572654 32.83700743 .46102666 S 1 1.00 11.82804368 1.00000000 S 1 1.00 4.57669070 1.00000000 S 1 1.00 2.03364328 1.00000000 S 1 1.00 .98129033 1.00000000 S 1 1.00 .39644813 1.00000000 P 2 1.00 53.94494177 1.59714200 14.01875386 1.12931208 P 1 1.00 4.90086412 1.00000000 P 1 1.00 2.53312778 1.00000000 P 1 1.00 1.17650888 1.00000000 P 1 1.00 .52636887 1.00000000 D 2 1.00 25.04696132 .59910575 9.58418954 1.00663766 D 1 1.00 3.48946293 1.00000000 D 1 1.00 1.58103228 1.00000000 D 1 1.00 .50968658 1.00000000 F 3 1.00 6.51676748 .17116274 3.08300338 1.44883740 1.43439592 .43282911 ! C. Hättig; PCCP 7, 59 (2005). **** Ne 0 S 3 1.00 626.227 1.00000 141.090 1.75948 29.4706 1.05065 S 1 1.00 11.3204 1.00000 S 1 1.00 4.62065 1.00000 S 1 1.00 1.88601 1.00000 S 1 1.00 1.09986 1.00000 S 1 1.00 0.506496 1.00000 P 2 1.00 89.1569 1.00000 25.1456 2.33909 P 1 1.00 8.54541 1.00000 P 1 1.00 3.87801 1.00000 P 1 1.00 1.61638 1.00000 P 1 1.00 0.676412 1.00000 D 2 1.00 25.0470 0.701458 9.58419 0.991667 D 1 1.00 4.56241 1.00000 D 1 1.00 2.14273 1.00000 D 1 1.00 0.627853 1.00000 F 3 1.00 9.17098 1.00000 4.20953 3.18117 1.90355 1.31756 ! C. Hättig; PCCP 7, 59 (2005). **** Na 0 S 2 1.00 201.74164995 0.57112470 73.79470434 0.43608986 S 2 1.00 19.06647808 -7.14313110 11.83314899 0.63306458 S 2 1.00 3.99344178 1.22750170 2.04817413 1.00271106 S 1 1.00 .87822957 -0.37019479 S 1 1.00 .32407748 1.00000000 S 1 1.00 .13272325 1.00000000 S 1 1.00 .05461924 1.00000000 P 4 1.00 51.32393777 -0.89146236 16.87153399 0.11479756 5.40611083 1.89299339 2.39100128 0.63784622 P 1 1.00 .94066907 1.00000000 P 1 1.00 .45560032 1.00000000 P 1 1.00 .12639747 1.00000000 P 1 1.00 .07481904 1.00000000 D 3 1.00 17.85350965 1.70262148 7.21367749 1.69792091 2.72042690 1.18092165 D 1 1.00 .78852648 1.00000000 D 1 1.00 .17163209 1.00000000 F 1 1.00 2.11932664 1.00000000 F 1 1.00 .63654146 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Mg 0 S 2 1.00 217.7794018 0.5711247 76.52051458 0.4360898 S 2 1.00 28.51973844 -7.1470653 11.71043999 0.6330645 S 2 1.00 5.360094900 1.6696926 2.127639720 0.5861294 S 1 1.00 .9078501000 1.0000000 S 1 1.00 .3746235100 1.0000000 S 1 1.00 .1696662600 1.0000000 S 1 1.00 .0825810600 1.0000000 P 4 1.00 50.48164301 -1.0590061 13.40344564 0.6834561 5.530669400 1.8330461 3.253334940 0.1774626 P 1 1.00 1.154772780 1.0000000 P 1 1.00 .6792781100 1.0000000 P 1 1.00 .2671553300 1.0000000 P 1 1.00 .1078411300 1.0000000 D 3 1.00 22.44625109 1.9374331 7.663470612 1.8587155 4.040950767 0.5243518 D 1 1.00 .9860407346 1.0000000 D 1 1.00 .1692450519 1.0000000 F 1 1.00 .9737840700 1.0000000 ! C. Hättig; PCCP 7, 59 (2005). **** Al 0 * S 3 1.00 300.70420000 1.18256078 104.82771000 .75032101 40.61713600 .78924033 S 1 1.00 16.22645300 1.00000000 S 1 1.00 6.81052490 1.00000000 S 1 1.00 3.10160330 1.00000000 S 1 1.00 1.29231030 1.00000000 S 1 1.00 .60814018 1.00000000 S 1 1.00 .26726985 1.00000000 S 1 1.00 .14466385 1.00000000 P 3 1.00 77.97510800 -.82198532 9.55563635 .83563139 5.62096256 1.80463505 P 1 1.00 2.19926770 1.00000000 P 1 1.00 .85134663 1.00000000 P 1 1.00 .34984438 1.00000000 P 1 1.00 .16734354 1.00000000 D 3 1.00 35.79413300 .86201923 12.01432900 1.40646258 4.40139680 .59250754 D 1 1.00 2.10813750 1.00000000 D 1 1.00 .96561981 1.00000000 D 1 1.00 .44612743 1.00000000 D 1 1.00 .19549324 1.00000000 F 1 1.00 1.93789568 1.00000000 F 2 1.00 .37925249 .25942180 .24982981 -.08455754 ! C. Hättig; PCCP 7, 59 (2005). **** Si 0 * S 3 1.00 252.95316000 1.51090391 93.61980100 -.11996911 34.90955700 -.50047579 S 1 1.00 11.18095300 1.00000000 S 1 1.00 6.52098190 1.00000000 S 1 1.00 3.38219430 1.00000000 S 1 1.00 1.32509420 1.00000000 S 1 1.00 .51925936 1.00000000 S 1 1.00 .24523251 1.00000000 S 1 1.00 .12935530 1.00000000 P 3 1.00 81.94488700 -.64542929 9.83495350 1.54270173 4.83763590 .33931377 P 1 1.00 1.77864770 -.99311150 P 1 1.00 .69339970 1.00000000 P 1 1.00 .40788218 1.00000000 P 1 1.00 .15632603 1.51139817 D 3 1.00 47.16636000 .78720200 15.00007800 1.80566812 3.96467760 .70726547 D 1 1.00 2.33216330 -.30684335 D 1 1.00 .65273451 1.00000000 D 1 1.00 .36848652 1.00000000 D 1 1.00 .15916560 1.00000000 F 1 1.00 2.58191110 .08379133 F 2 1.00 .61244748 1.91327985 .32303395 .30322173 ! C. Hättig; PCCP 7, 59 (2005). **** P 0 * S 3 1.00 299.02239127 1.18280040 105.53104017 .06130569 38.45666140 -.67542636 S 1 1.00 13.18151043 1.00000000 S 1 1.00 7.67135153 1.00000000 S 1 1.00 4.03409415 1.00000000 S 1 1.00 1.69455023 1.00000000 S 1 1.00 .72764573 1.00000000 S 1 1.00 .31718400 1.00000000 S 1 1.00 .16358306 1.00000000 P 3 1.00 89.31440733 -.61569414 12.45122715 1.30267720 6.18569317 .37332846 P 1 1.00 2.20221854 -.53223460 P 1 1.00 .87430756 1.00000000 P 1 1.00 .52560287 .50000186 P 1 1.00 .20942777 .49999414 D 3 1.00 54.52241961 .63626601 17.58552162 1.54574911 5.05626997 .48209388 D 1 1.00 2.78509427 .11242962 D 1 1.00 .86436165 1.00000000 D 1 1.00 .48264476 1.00000000 D 1 1.00 .20388351 1.00000000 F 1 1.00 3.34501984 1.00000000 F 2 1.00 .86641104 1.93653653 .43258777 .47879898 ! C. Hättig; PCCP 7, 59 (2005). **** S 0 * S 3 1.00 345.09162253 1.48919937 117.44227934 .17581282 42.00376580 -1.09169378 S 1 1.00 15.18206785 1.00000000 S 1 1.00 8.82172115 1.00000000 S 1 1.00 4.68599401 1.00000000 S 1 1.00 2.06400626 1.00000000 S 1 1.00 .93603209 1.00000000 S 1 1.00 .38913549 1.00000000 S 1 1.00 .19781082 1.00000000 P 3 1.00 96.68392766 -.79923793 15.06750080 1.54346023 7.53375044 .43808368 P 1 1.00 2.62578939 1.00000000 P 1 1.00 1.17330564 1.00000000 P 1 1.00 .63125153 1.00000000 P 1 1.00 .32454873 1.00000000 D 3 1.00 61.87847923 1.07123562 20.17096523 1.70422469 6.14786234 .55602682 D 1 1.00 3.23802524 1.00000000 D 1 1.00 1.11538470 1.00000000 D 1 1.00 .60336661 1.00000000 D 1 1.00 .24224219 1.00000000 F 1 1.00 4.12518509 1.00000000 F 2 1.00 1.13232061 2.11288130 .52933986 .58306401 ! C. Hättig; PCCP 7, 59 (2005). **** Cl 0 * S 3 1.00 385.89005709 1.48825989 130.70883193 -.17009471 46.53749429 -.73044381 S 1 1.00 17.24640258 1.00000000 S 1 1.00 9.27291906 1.00000000 S 1 1.00 5.01917584 1.00000000 S 1 1.00 2.34352355 1.00000000 S 1 1.00 1.15830222 1.00000000 S 1 1.00 .56062866 1.00000000 S 1 1.00 .26445562 1.00000000 P 3 1.00 97.85776348 -.75584284 17.00509146 1.59383591 10.00299497 .27403007 P 1 1.00 3.12161431 -8.01712910 P 1 1.00 1.38917704 1.00000000 P 1 1.00 .81716296 1.00000000 P 1 1.00 .36897742 1.00000000 D 3 1.00 72.64014563 .69836327 23.83957402 .98150402 7.41751454 .36971355 D 1 1.00 4.09677307 1.11137938 D 1 1.00 1.37427303 1.00000000 D 1 1.00 .76852231 1.00000000 D 1 1.00 .29102728 1.00000000 F 1 1.00 5.11540688 1.00000000 F 2 1.00 1.46396661 1.71390252 .66657108 .70983780 ! C. Hättig; PCCP 7, 59 (2005). **** Ar 0 S 3 1.00 581.184 -1.01628 165.101 3.18488 60.0502 -0.287131 S 1 1.00 15.2676 1.00000 S 1 1.00 7.87286 1.00000 S 1 1.00 4.81212 1.00000 S 1 1.00 2.51481 1.00000 S 1 1.00 1.43151 1.00000 S 1 1.00 0.683774 1.00000 S 1 1.00 0.286715 1.00000 P 3 1.00 95.7281 -1.19798 23.7126 2.12472 9.50489 0.475059 P 1 1.00 3.87991 1.00000 P 1 1.00 2.08975 1.00000 P 1 1.00 1.12555 1.00000 P 1 1.00 0.558344 1.00000 D 3 1.00 82.5392 1.09088 26.2760 2.11882 9.40744 -0.0599555 D 1 1.00 3.91259 1.00000 D 1 1.00 1.62726 1.00000 D 1 1.00 0.949905 1.00000 D 1 1.00 0.347932 1.00000 F 1 1.00 6.02016 1.00000 F 2 1.00 1.78948 1.00000 0.790978 0.558162 ! C. Hättig; PCCP 7, 59 (2005). **** K 0 S 4 1.00 81.106186230 -1.23750809 34.061749610 1.32484700 15.198170280 1.16453016 6.5133964400 -0.557842690 S 1 1.00 2.5186457100 1.41422068 S 1 1.00 1.3393898600 -1.85274778 S 1 1.00 0.69708279000 1.00000000 S 1 1.00 0.37525235000 1.00000000 S 1 1.00 0.20700377000 1.00000000 S 1 1.00 0.12853991000 1.00000000 S 1 1.00 0.06887325000 1.00000000 P 3 1.00 14.829346270 1.04707883 6.3928861500 -1.18158996 2.1831211800 0.534363240 P 1 1.00 1.3086062000 1.38930508 P 1 1.00 0.64604981000 1.00000000 P 1 1.00 0.29354543000 1.00000000 P 1 1.00 0.15461833000 1.00000000 P 1 1.00 0.06900262000 1.00000000 D 1 1.00 1.5509774194 -0.25128516 D 1 1.00 0.91459535715 1.66728717 D 1 1.00 0.39001165505 0.39829447 D 1 1.00 0.20058194709 1.00000000 F 1 1.00 0.94199097682 1.00000000 F 1 1.00 0.34961847544 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ca 0 S 4 1.00 84.490299430 -0.86023361000 34.331564080 1.3200027000 15.849273960 1.0959667300 6.7833674900 -1.7924790000 S 1 1.00 2.1576791200 1.0000000000 S 1 1.00 1.1754129400 1.0000000000 S 1 1.00 0.64031559000 1.0000000000 S 1 1.00 0.34881704000 1.0000000000 S 1 1.00 0.19002087000 1.0000000000 S 1 1.00 0.98513550000E-01 1.0000000000 S 1 1.00 0.57932160000E-01 1.0000000000 P 1 1.00 17.157940518 1.0012887000 P 1 1.00 7.1179411609 -1.1784609700 P 1 1.00 2.5339748664 0.58549908000 P 1 1.00 1.3994443507 1.3918556300 P 1 1.00 0.82938602491 1.0000000000 P 1 1.00 0.31787869000 1.0000000000 P 1 1.00 0.12100676033 1.0000000000 P 1 1.00 0.58498883518E-01 1.0000000000 D 1 1.00 35.598641680 1.0774896600 D 1 1.00 9.9596823406 -0.27896095000 D 1 1.00 2.1166832883 1.0000000000 D 1 1.00 0.90192624985 1.6949808300 D 1 1.00 0.35204769552 -0.89306030000E-01 D 1 1.00 0.11307229795 1.0000000000 F 1 1.00 2.1138607609 1.0000000000 F 1 1.00 0.74798521407 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Sc 0 * S 3 1.00 142.82775400 -1.00001234 63.03256800 1.18907662 28.36080400 .47567415 S 1 1.00 12.98441200 1.00000000 S 1 1.00 6.03639100 1.00000000 S 1 1.00 2.84342200 1.00000000 S 1 1.00 1.35404300 1.00000000 S 1 1.00 .65033400 1.00000000 S 1 1.00 .31427600 1.00000000 S 1 1.00 .15244000 1.00000000 S 1 1.00 .07403200 1.00000000 P 2 1.00 105.46661422 -.61023691 27.12129928 1.53429092 P 2 1.00 7.35487922 -1.89494750 2.58067896 1.90096641 P 1 1.00 1.55719992 1.00000000 P 1 1.00 .85356341 1.00000000 P 1 1.00 .37732957 1.00000000 P 1 1.00 .16067698 1.00000000 P 1 1.00 .08442582 1.00000000 D 2 1.00 47.35448304 1.83565796 12.51497430 10.00026494 D 2 1.00 3.59713449 .26176831 2.02795082 1.48413350 D 1 1.00 .90115228 1.00000000 D 1 1.00 .44411063 1.00000000 D 1 1.00 .17769606 1.00000000 F 4 1.00 41.47944407 -.38673926 13.75812055 -.77565678 5.25835756 1.28705537 2.26184799 2.44433864 F 1 1.00 .95422749 1.00000000 F 1 1.00 .43424215 1.00000000 G 3 1.00 11.07647530 1.20765971 2.51627645 1.32980530 .92626441 1.19065989 G 1 1.00 .32478795 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ti 0 * S 3 1.00 81.16794300 -.46912465 34.98399200 1.22325389 15.77534700 .16158866 S 1 1.00 7.41605500 1.00000000 S 1 1.00 3.61970700 1.00000000 S 1 1.00 1.82585700 1.00000000 S 1 1.00 .94692200 1.00000000 S 1 1.00 .50208200 1.00000000 S 1 1.00 .27054100 1.00000000 S 1 1.00 .14721300 1.00000000 S 1 1.00 .08036900 1.00000000 P 2 1.00 140.68566693 -.43677854 29.16025208 1.14251493 P 2 1.00 9.21972997 -1.38341550 2.70863482 1.92366822 P 1 1.00 1.29394937 1.00000000 P 1 1.00 .83840938 1.00000000 P 1 1.00 .46246825 1.00000000 P 1 1.00 .17520882 1.00000000 P 1 1.00 .08960892 1.00000000 D 2 1.00 53.91680194 2.12793972 13.28832517 10.00044281 D 2 1.00 3.83975278 .48195499 2.24958470 1.20896060 D 1 1.00 1.00180703 1.00000000 D 1 1.00 .55873773 1.00000000 D 1 1.00 .22265435 1.00000000 F 4 1.00 37.43250928 -.69808072 11.36951006 -.91447755 5.52043108 2.09574250 2.44994700 2.24643050 F 1 1.00 1.12738596 1.00000000 F 1 1.00 .50873719 1.00000000 G 2 1.00 8.64518110 1.06907815 2.81214494 1.35436482 G 2 1.00 1.09348600 -.02150937 .42265377 -.12580995 ! C. Hättig; PCCP 7, 59 (2005). **** V 0 * S 3 1.00 88.60643600 -.46912392 38.35869400 1.22325390 17.33703800 .16158860 S 1 1.00 8.15256700 1.00000000 S 1 1.00 3.97283100 1.00000000 S 1 1.00 1.99735500 1.00000000 S 1 1.00 1.03090700 1.00000000 S 1 1.00 .54333700 1.00000000 S 1 1.00 .29075500 1.00000000 S 1 1.00 .15703600 1.00000000 S 1 1.00 .08507800 1.00000000 P 2 1.00 132.74312715 -.38589676 34.52761823 1.55957847 P 2 1.00 10.59526933 -1.55866496 2.96514297 2.55839482 P 1 1.00 1.07179737 1.00000000 P 1 1.00 .71838849 1.00000000 P 1 1.00 .40781378 1.00000000 P 1 1.00 .19529787 1.00000000 P 1 1.00 .09252965 1.00000000 D 2 1.00 60.75909407 1.91741241 14.49645128 10.00036781 D 2 1.00 4.45080980 .88000574 2.35469269 1.39691577 D 1 1.00 1.21483127 1.00000000 D 1 1.00 .61664272 1.00000000 D 1 1.00 .26251813 1.00000000 F 4 1.00 35.81159601 -1.09332867 9.91104995 .08542952 4.48575566 2.32024648 2.27266764 1.61088373 F 1 1.00 1.06194949 1.00000000 F 1 1.00 .43263343 1.00000000 G 2 1.00 9.61027332 1.14981350 3.14545873 1.42408240 G 2 1.00 1.30654826 -.24456075 .47603298 -.42405836 ! C. Hättig; PCCP 7, 59 (2005). **** Cr 0 * S 3 1.00 104.80967800 -.54197522 46.05014500 1.22218150 21.03946300 .28193726 S 1 1.00 9.96292800 1.00000000 S 1 1.00 4.87169800 1.00000000 S 1 1.00 2.44979600 1.00000000 S 1 1.00 1.26120300 1.00000000 S 1 1.00 .66152600 1.00000000 S 1 1.00 .35171700 1.00000000 S 1 1.00 .18854200 1.00000000 S 1 1.00 .10134900 1.00000000 P 2 1.00 155.17916800 -.76299511 45.54184900 1.55833318 P 2 1.00 11.63836300 -1.11212722 3.22161060 1.92638544 P 1 1.00 1.13343630 1.00000000 P 1 1.00 .68303337 1.00000000 P 1 1.00 .34039681 1.00000000 P 1 1.00 .18520092 1.00000000 P 1 1.00 .09628531 1.00000000 D 2 1.00 65.76477500 1.98746283 16.11212000 10.00025600 D 2 1.00 4.61452280 .93926992 2.50487056 1.17434421 D 1 1.00 1.13497561 1.00000000 D 1 1.00 .58747873 1.00000000 D 1 1.00 .23122702 1.00000000 F 4 1.00 34.91727200 -1.19832591 8.09040850 .91307778 3.94951690 2.37020114 1.98469260 1.13677141 F 1 1.00 .93559599 1.33025157 F 1 1.00 .34513210 .83742811 G 2 1.00 9.93872040 1.08516128 3.32134140 1.23003918 G 2 1.00 1.11479145 -.05689136 .40518973 -.16010858 ! C. Hättig; PCCP 7, 59 (2005). **** Mn 0 * S 3 1.00 99.36791000 -.46910932 43.16958700 1.22325418 19.54268700 .16158665 S 1 1.00 9.18750300 1.00000000 S 1 1.00 4.46837200 1.00000000 S 1 1.00 2.23859300 1.00000000 S 1 1.00 1.14980900 1.00000000 S 1 1.00 .60240200 1.00000000 S 1 1.00 .32018600 1.00000000 S 1 1.00 .17167900 1.00000000 S 1 1.00 .09232200 1.00000000 P 2 1.00 155.39782000 -.53416708 41.59645600 1.55887539 P 2 1.00 13.62342200 -1.13030571 3.68785626 1.91367551 P 1 1.00 1.34266729 1.00000000 P 1 1.00 .78431978 1.00000000 P 1 1.00 .41450198 1.00000000 P 1 1.00 .21710395 1.00000000 P 1 1.00 .09917532 1.00000000 D 2 1.00 76.69963300 .97947023 19.92146400 10.00031419 D 2 1.00 6.21078120 .55889086 3.18769490 1.32757984 D 1 1.00 1.63600465 1.00000000 D 1 1.00 .73210843 1.00000000 D 1 1.00 .34714648 1.00000000 F 4 1.00 44.93332700 -1.06646064 14.44539800 .16186427 5.33630890 2.29081079 2.68791062 1.16471781 F 1 1.00 1.18775474 1.00000000 F 1 1.00 .50636700 1.00000000 G 2 1.00 12.01150800 1.00984668 3.98869728 1.20165038 G 2 1.00 1.72124680 -.25704078 .61711554 -.29403204 ! C. Hättig; PCCP 7, 59 (2005). **** Fe 0 * S 3 1.00 103.85349100 -.37210225 45.27861300 1.19914003 20.56439300 -.16381019 S 1 1.00 9.69677400 1.00000000 S 1 1.00 4.72897700 1.00000000 S 1 1.00 2.37510000 1.00000000 S 1 1.00 1.22274400 1.00000000 S 1 1.00 .64199200 1.00000000 S 1 1.00 .34192300 1.00000000 S 1 1.00 .18369300 1.00000000 S 1 1.00 .09897400 1.00000000 P 2 1.00 154.88878755 -.45001013 43.57111900 1.54999995 P 2 1.00 15.47321300 -1.21908267 4.07017983 2.05074008 P 1 1.00 1.54905689 1.00000000 P 1 1.00 .92053237 1.00000000 P 1 1.00 .46359660 1.00000000 P 1 1.00 .24240288 1.00000000 P 1 1.00 .10006571 1.00000000 D 2 1.00 84.09599100 1.25000007 20.68302600 10.00029400 D 2 1.00 6.30325319 1.25723226 3.36002127 1.79128728 D 1 1.00 1.66446236 1.00000000 D 1 1.00 .74083771 1.00000000 D 1 1.00 .37913760 1.00000000 F 4 1.00 43.12980225 -1.10219690 12.12891803 .53544293 5.32089898 2.25007370 2.68619549 .84376834 F 1 1.00 1.22794114 1.00000000 F 1 1.00 .51072946 1.00000000 G 2 1.00 13.30168700 1.17076280 4.43861855 1.25220510 G 2 1.00 1.88218331 -.25440286 .66850946 -.31068033 ! C. Hättig; PCCP 7, 59 (2005). **** Co 0 * S 3 1.00 87.91374750 -.09861927 39.53416400 1.18384301 18.51892300 -.52069094 S 1 1.00 9.00509950 1.00000000 S 1 1.00 4.52807150 1.00000000 S 1 1.00 2.34444300 1.00000000 S 1 1.00 1.24410750 1.00000000 S 1 1.00 .67331550 1.00000000 S 1 1.00 .36970800 1.00000000 S 1 1.00 .20484850 1.00000000 S 1 1.00 .09897400 1.00000000 P 2 1.00 185.62498000 -.38583975 45.52790500 1.55957835 P 2 1.00 17.32552000 -1.13080934 4.45349350 1.90445640 P 1 1.00 1.85094950 1.00000000 P 1 1.00 1.10882390 1.00000000 P 1 1.00 .51563999 1.00000000 P 1 1.00 .25079817 1.00000000 P 1 1.00 .10212394 1.00000000 D 2 1.00 91.37364100 1.51116379 21.28880200 10.00024900 D 2 1.00 7.32694300 1.41281817 3.77028000 1.98652279 D 1 1.00 1.67313060 1.00000000 D 1 1.00 .82386575 1.00000000 D 1 1.00 .40955489 1.00000000 F 4 1.00 47.85722500 -1.10470196 13.99670800 .56745482 5.68182860 2.25189560 2.84834130 .58415514 F 1 1.00 1.26669320 1.00000000 F 1 1.00 .53870748 1.00000000 G 3 1.00 14.80689100 1.25347561 4.91770570 1.31897234 2.07102860 -.29057415 G 1 1.00 .73233235 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ni 0 * S 3 1.00 71.97400400 .12969177 33.78971500 1.10584745 16.47345300 -1.21552622 S 1 1.00 8.31342500 1.00000000 S 1 1.00 4.32716600 1.00000000 S 1 1.00 2.31378600 1.00000000 S 1 1.00 1.26547100 1.00000000 S 1 1.00 .70463900 1.00000000 S 1 1.00 .39749300 1.00000000 S 1 1.00 .22600400 1.00000000 S 1 1.00 .12884000 1.00000000 P 2 1.00 234.72883533 -.38584694 49.78580371 1.55957831 P 2 1.00 17.60836016 -1.09384071 4.95241295 1.90268482 P 1 1.00 2.00457409 1.00000000 P 1 1.00 1.00112539 1.00000000 P 1 1.00 .48624011 1.00000000 P 1 1.00 .32137472 1.00000000 P 1 1.00 .10026651 1.00000000 D 2 1.00 93.42997076 1.43993526 22.64521042 10.00037481 D 2 1.00 7.50088307 1.36718921 3.88970997 1.46871397 D 1 1.00 1.69157871 1.00000000 D 1 1.00 .64217413 1.00000000 D 1 1.00 .42643521 1.00000000 F 4 1.00 52.74441813 -1.47227205 9.38680902 2.07987216 5.18640252 2.28637259 2.04182729 .60533918 F 1 1.00 1.18840865 1.00000000 F 1 1.00 .47871875 1.00000000 G 3 1.00 16.22055533 1.65149965 5.38205098 1.72361852 2.10556163 -.27387027 G 1 1.00 .72400155 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Cu 0 * S 3 1.00 76.61888700 .22127009 35.84420500 1.10771089 17.43598000 -1.23596756 S 1 1.00 8.79010800 1.00000000 S 1 1.00 4.57569200 1.00000000 S 1 1.00 2.44935700 1.00000000 S 1 1.00 1.34224700 1.00000000 S 1 1.00 .74938200 1.00000000 S 1 1.00 .42407900 1.00000000 S 1 1.00 .24196400 1.00000000 S 1 1.00 .13843600 1.00000000 P 2 1.00 214.96507000 -.38582926 49.56055100 1.55957840 P 2 1.00 21.13481700 -1.17913540 5.35438120 1.89982860 P 1 1.00 2.19793250 1.00000000 P 1 1.00 1.36618190 1.00000000 P 1 1.00 .60037788 1.00000000 P 1 1.00 .33277531 1.00000000 P 1 1.00 .14673856 1.00000000 D 2 1.00 106.44265000 2.09841882 23.19483600 10.00024900 D 2 1.00 8.84118380 .94747908 4.57102270 1.26590806 D 1 1.00 1.82217990 1.00000000 D 1 1.00 .85046261 1.00000000 D 1 1.00 .38749958 1.00000000 F 4 1.00 52.13364200 -1.27232142 13.24690900 1.15816535 6.28481480 2.20111275 3.05058080 .70886158 F 1 1.00 1.47003350 1.00000000 F 1 1.00 .50664456 1.00000000 G 3 1.00 17.80510400 1.25317348 6.02365790 1.31975806 2.06261490 -.16398042 G 1 1.00 .70220936 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Zn 0 * S 3 1.00 91.33008800 .19671369 43.09840000 1.11340742 20.99096500 -.87865104 S 1 1.00 10.52165500 1.00000000 S 1 1.00 5.41065700 1.00000000 S 1 1.00 2.84477300 1.00000000 S 1 1.00 1.52366000 1.00000000 S 1 1.00 .82811000 1.00000000 S 1 1.00 .45487200 1.00000000 S 1 1.00 .25146300 1.00000000 S 1 1.00 .13931300 1.00000000 P 2 1.00 267.44963494 -.38582947 54.30951352 1.55957840 P 2 1.00 21.47168893 -1.09978619 5.99624760 1.92006033 P 1 1.00 2.46312598 1.00000000 P 1 1.00 1.30876616 1.00000000 P 1 1.00 .72176110 1.00000000 P 1 1.00 .38071186 1.00000000 P 1 1.00 .21106915 1.00000000 D 2 1.00 113.48213546 1.38496173 27.64086475 10.00026281 D 2 1.00 9.38065260 1.07846033 5.03129368 1.19918717 D 1 1.00 2.22613088 1.00000000 D 1 1.00 1.07485357 1.00000000 D 1 1.00 .51868045 1.00000000 F 4 1.00 63.10972955 -1.28127898 11.80274976 1.46364920 6.61680555 2.14749660 2.60184729 .42243383 F 1 1.00 1.51058053 1.00000000 F 1 1.00 .58261457 1.00000000 G 3 1.00 20.31001232 1.41428470 6.80773757 1.42925630 2.71947475 -.26678046 G 1 1.00 .95114673 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ga 0 * S 1 1.00 55.38833600 1.00000000 S 1 1.00 28.66100100 1.00000000 S 1 1.00 11.18524400 1.00000000 S 1 1.00 5.08411783 1.00000000 S 1 1.00 3.53063738 1.00000000 S 1 1.00 1.57362310 1.00000000 S 1 1.00 .62019112 1.00000000 S 1 1.00 .41612648 1.00000000 S 1 1.00 .18524680 1.00000000 S 1 1.00 .07891297 1.00000000 P 1 1.00 41.35080018 1.00000000 P 1 1.00 27.56720012 1.00000000 P 1 1.00 6.35176283 1.00000000 P 1 1.00 3.43187842 1.00000000 P 1 1.00 1.72860306 1.00000000 P 1 1.00 1.20212412 1.00000000 P 1 1.00 .83599435 1.00000000 P 1 1.00 .38869020 1.00000000 P 1 1.00 .14359747 1.00000000 D 2 1.00 113.14225000 -.03337245 31.03249200 1.25841881 D 1 1.00 8.26290100 1.00000000 D 1 1.00 2.55995330 1.00000000 D 1 1.00 1.36491480 1.00000000 D 1 1.00 .82483856 1.00000000 D 1 1.00 .41745192 1.00000000 D 1 1.00 .19057345 1.00000000 F 2 1.00 76.08465924 -.40316365 9.73887532 1.00245201 F 1 1.00 2.51193572 1.00000000 F 1 1.00 1.41529035 1.00000000 F 2 1.00 .45130423 1.37043873 .23682010 .72729864 G 2 1.00 18.32230794 1.01074910 5.93531424 .44760739 G 1 1.00 1.70577869 1.00000000 G 1 1.00 .51916968 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ge 0 * S 1 1.00 63.52744568 1.00000000 S 1 1.00 33.02360302 1.00000000 S 1 1.00 12.80956632 1.00000000 S 1 1.00 5.43282816 1.00000000 S 1 1.00 4.37760584 1.00000000 S 1 1.00 1.80385930 1.00000000 S 1 1.00 .71117340 1.00000000 S 1 1.00 .47811816 1.00000000 S 1 1.00 .21264463 1.00000000 S 1 1.00 .09074835 1.00000000 P 1 1.00 44.31849393 1.00000000 P 1 1.00 29.54566262 1.00000000 P 1 1.00 6.54962741 1.00000000 P 1 1.00 3.92859572 1.00000000 P 1 1.00 1.95976807 1.00000000 P 1 1.00 1.30651205 1.00000000 P 1 1.00 .43467935 1.00000000 P 1 1.00 .22498891 1.00000000 P 1 1.00 .09533224 1.00000000 D 2 1.00 129.54241354 -.11553588 35.37475754 1.50006113 D 1 1.00 9.00766598 1.00000000 D 1 1.00 2.92993319 1.00000000 D 1 1.00 1.57131878 1.00000000 D 1 1.00 .95007078 1.00000000 D 1 1.00 .47607796 1.00000000 D 1 1.00 .20880765 1.00000000 F 2 1.00 81.51939766 -.41433903 10.62837474 1.03220719 F 1 1.00 2.87988043 1.00000000 F 1 1.00 1.30952965 1.00000000 F 2 1.00 .52866445 1.49348530 .25984182 .57532109 G 2 1.00 20.22323040 1.64027713 6.52793590 .66603472 G 1 1.00 2.09470818 1.00000000 G 1 1.00 .56623179 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** As 0 * S 1 1.00 83.55947554 1.00000000 S 1 1.00 35.70335752 1.00000000 S 1 1.00 15.19334653 1.00000000 S 1 1.00 6.07401931 1.00000000 S 1 1.00 4.35942691 1.00000000 S 1 1.00 1.98323923 1.00000000 S 1 1.00 .65554611 1.00000000 S 1 1.00 .41698313 1.00000000 S 1 1.00 .20778284 1.00000000 S 1 1.00 .10466318 1.00000000 P 1 1.00 48.11500640 1.00000000 P 1 1.00 30.55988587 1.00000000 P 1 1.00 7.56966401 1.00000000 P 1 1.00 3.77840255 1.00000000 P 1 1.00 1.88951319 1.00000000 P 1 1.00 1.22924287 1.00000000 P 1 1.00 .45139654 1.00000000 P 1 1.00 .25108099 1.00000000 P 1 1.00 .09499559 1.00000000 D 2 1.00 108.65063000 -.16560627 39.72575200 1.49966123 D 1 1.00 9.08717750 1.00000000 D 1 1.00 3.27187200 1.00000000 D 1 1.00 1.33704600 1.00000000 D 1 1.00 .77717900 1.00000000 D 1 1.00 .50480832 1.00000000 D 1 1.00 .21076949 1.00000000 F 2 1.00 98.43681000 -.40606138 11.16915000 .99999301 F 1 1.00 2.53766240 1.00000000 F 1 1.00 1.49946210 1.00000000 F 2 1.00 .60958268 1.49851781 .29600963 .35620094 G 2 1.00 22.83288198 1.29896232 7.52199032 .53990149 G 1 1.00 2.51169577 1.00000000 G 1 1.00 .67087982 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Se 0 * S 1 1.00 88.95366100 1.00000000 S 1 1.00 39.13617000 1.00000000 S 1 1.00 16.88057100 1.00000000 S 1 1.00 6.76203200 1.00000000 S 1 1.00 4.79770010 1.00000000 S 1 1.00 2.07797730 1.00000000 S 1 1.00 .57258705 1.00000000 S 1 1.00 .36861789 1.00000000 S 1 1.00 .19814574 1.00000000 S 1 1.00 .10449039 1.00000000 P 1 1.00 52.36678900 1.00000000 P 1 1.00 31.90920200 1.00000000 P 1 1.00 8.43609190 1.00000000 P 1 1.00 3.83263960 1.00000000 P 1 1.00 1.70513080 1.00000000 P 1 1.00 1.00255520 1.00000000 P 1 1.00 .52296061 1.00000000 P 1 1.00 .27160705 1.00000000 P 1 1.00 .09595807 1.00000000 D 2 1.00 111.37879000 -.11378785 41.34288900 1.50225621 D 1 1.00 10.08701900 1.00000000 D 1 1.00 3.46986870 1.00000000 D 1 1.00 1.33963180 1.00000000 D 1 1.00 .76154142 1.00000000 D 1 1.00 .49294005 1.00000000 D 1 1.00 .20587338 1.00000000 F 2 1.00 98.67863700 -.40633906 12.08261000 1.00454950 F 1 1.00 2.73267160 1.00000000 F 1 1.00 1.49264610 1.00000000 F 2 1.00 .71106020 1.51108462 .33015467 .23614718 G 2 1.00 24.83552800 1.32344275 8.05276810 .50893400 G 1 1.00 2.95981490 1.00000000 G 1 1.00 .76283655 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Br 0 * S 1 1.00 95.83565078 1.00000000 S 1 1.00 42.83378101 1.00000000 S 1 1.00 17.75231490 1.00000000 S 1 1.00 7.67356066 1.00000000 S 1 1.00 5.18486161 1.00000000 S 1 1.00 2.33638114 1.00000000 S 1 1.00 .69883249 1.00000000 S 1 1.00 .40812678 1.00000000 S 1 1.00 .19922296 1.00000000 S 1 1.00 .09914857 1.00000000 P 1 1.00 51.71658277 1.00000000 P 1 1.00 32.32286419 1.00000000 P 1 1.00 9.09848855 1.00000000 P 1 1.00 4.11064989 1.00000000 P 1 1.00 1.84014548 1.00000000 P 1 1.00 1.16760356 1.00000000 P 1 1.00 .63639976 1.00000000 P 1 1.00 .32265619 1.00000000 P 1 1.00 .09025280 1.00000000 D 2 1.00 125.68208277 -.06491782 43.69204236 1.14803690 D 1 1.00 11.11666744 1.00000000 D 1 1.00 3.81631933 1.00000000 D 1 1.00 1.54688560 1.00000000 D 1 1.00 .86873900 1.00000000 D 1 1.00 .56452603 1.00000000 D 1 1.00 .23087582 1.00000000 F 2 1.00 103.32685318 -.53239629 13.29052387 1.28358500 F 1 1.00 3.19472597 1.00000000 F 1 1.00 1.72183930 1.00000000 F 2 1.00 .84306755 1.41844250 .39193927 .24365182 G 2 1.00 27.21759449 1.64808852 8.75930726 .69184278 G 1 1.00 3.46896896 1.00000000 G 1 1.00 .89030648 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Kr 0 S 1 1.00 82.1068 1.00000 S 1 1.00 43.4969 1.00000 S 1 1.00 22.1338 1.00000 S 1 1.00 10.9625 1.00000 S 1 1.00 4.09440 1.00000 S 1 1.00 1.65408 1.00000 S 1 1.00 0.976377 1.00000 S 1 1.00 0.548192 1.00000 S 1 1.00 0.283145 1.00000 S 1 1.00 0.175084 1.00000 P 1 1.00 68.4304 1.00000 P 1 1.00 28.2381 1.00000 P 1 1.00 11.2522 1.00000 P 1 1.00 4.26902 1.00000 P 1 1.00 2.14407 1.00000 P 1 1.00 1.35239 1.00000 P 1 1.00 0.726056 1.00000 P 1 1.00 0.380576 1.00000 P 1 1.00 0.163467 1.00000 D 2 1.00 134.471 -0.0703859 48.1020 1.00000 D 1 1.00 11.7666 1.00000 D 1 1.00 4.43029 1.00000 D 1 1.00 1.68056 1.00000 D 1 1.00 0.994095 1.00000 D 1 1.00 0.651717 1.00000 D 1 1.00 0.259342 1.00000 F 2 1.00 111.443 -0.620223 14.4995 1.57075 F 1 1.00 3.68851 1.00000 F 1 1.00 1.95195 1.00000 F 2 1.00 0.962979 1.00000 0.451834 0.168298 G 2 1.00 29.1944 1.27370 9.35819 0.615732 G 1 1.00 3.93241 1.00000 G 1 1.00 0.994893 1.00000 ! C. Hättig; PCCP 7, 59 (2005). **** Rb 0 S 1 1.00 8.15638 1.0 S 1 1.00 4.03966 1.0 S 1 1.00 2.42254 1.0 S 1 1.00 1.38158 1.0 S 1 1.00 0.548741 1.0 S 1 1.00 0.25721 1.0 S 1 1.00 0.129806 1.0 S 1 1.00 0.0778492 1.0 S 1 1.00 0.0381062 1.0 P 1 1.00 7.29963 1.0 P 1 1.00 2.86065 1.0 P 1 1.00 1.29332 1.0 P 1 1.00 0.815583 1.0 P 1 1.00 0.496354 1.0 P 1 1.00 0.168997 1.0 P 1 1.00 0.0965441 1.0 P 1 1.00 0.0446055 1.0 D 1 1.00 3.82324 1.0 D 1 1.00 1.0975 1.0 D 1 1.00 0.52196 1.0 D 1 1.00 0.258687 1.0 D 1 1.00 0.0523223 1.0 F 1 1.00 0.668646 1.0 F 1 1.00 0.321721 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sr 0 * S 1 1.00 4.67294354 1.00000000 S 1 1.00 2.75303198 1.00000000 S 1 1.00 1.50098652 1.00000000 S 1 1.00 .65091446 1.00000000 S 1 1.00 .27866221 1.00000000 S 1 1.00 .13140009 1.00000000 S 1 1.00 .05674393 1.00000000 S 1 1.00 .03043930 1.00000000 P 1 1.00 1.99498000 1.00000000 P 1 1.00 1.42498572 1.00000000 P 1 1.00 .85434823 1.00000000 P 1 1.00 .29408640 1.00000000 P 1 1.00 .15564161 1.00000000 P 1 1.00 .06452493 1.00000000 D 1 1.00 3.32863735 1.00000000 D 1 1.00 1.21601345 1.00000000 D 1 1.00 .45601480 1.00000000 D 1 1.00 .16604571 1.00000000 D 1 1.00 .06995865 1.00000000 F 1 1.00 1.22859408 1.00000000 F 1 1.00 .59350807 1.00000000 F 1 1.00 .32108584 1.00000000 G 1 1.00 .48 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Y 0 * S 1 1.00 4.63883870 1.00000000 S 1 1.00 2.93459575 1.00000000 S 1 1.00 1.68033692 1.00000000 S 1 1.00 .86240434 1.00000000 S 1 1.00 .43618275 1.00000000 S 1 1.00 .22137422 1.00000000 S 1 1.00 .11367670 1.00000000 S 1 1.00 .05986447 1.00000000 P 2 1.00 10.71856324 -.22075668 3.35980841 1.51273747 P 1 1.00 1.51613993 1.00000000 P 1 1.00 .94758745 1.00000000 P 1 1.00 .40223847 1.00000000 P 1 1.00 .21860382 1.00000000 P 1 1.00 .06823329 1.00000000 D 1 1.00 3.99512689 1.00000000 D 1 1.00 1.96716829 1.00000000 D 1 1.00 1.22948018 1.00000000 D 1 1.00 .50734148 1.00000000 D 1 1.00 .22880629 1.00000000 D 1 1.00 .10270030 1.00000000 F 3 1.00 3.25911110 -.56893822 1.70436920 2.93178530 .83010385 1.86891886 F 1 1.00 .40246053 1.00000000 F 1 1.00 .13712259 1.00000000 G 3 1.00 3.17998660 -.51800081 1.54729490 2.13196900 .39733882 1.14009780 G 1 1.00 .17436320 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Zr 0 * S 1 1.00 4.87030697 1.00000000 S 1 1.00 3.21801570 1.00000000 S 1 1.00 1.90467263 1.00000000 S 1 1.00 .95157455 1.00000000 S 1 1.00 .49655406 1.00000000 S 1 1.00 .27323102 1.00000000 S 1 1.00 .13783106 1.00000000 S 1 1.00 .06615808 1.00000000 P 2 1.00 9.83777516 -.18292710 3.39435093 1.50415513 P 1 1.00 1.79348780 1.00000000 P 1 1.00 1.00108253 1.00000000 P 1 1.00 .44941376 1.00000000 P 1 1.00 .20617528 1.00000000 P 1 1.00 .07072092 1.00000000 D 1 1.00 3.61235144 1.00000000 D 1 1.00 1.99944488 1.00000000 D 1 1.00 1.28364815 1.00000000 D 1 1.00 .51471641 1.00000000 D 1 1.00 .30006516 1.00000000 D 1 1.00 .12872953 1.00000000 F 3 1.00 3.39604197 -.72001267 2.01699671 3.00001094 1.01891217 2.00034903 F 1 1.00 .52035851 1.00000000 F 1 1.00 .28412099 1.00000000 G 3 1.00 2.74257871 .23788646 1.62914470 2.04596905 .42975418 .74813615 G 1 1.00 .22804031 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Nb 0 * S 1 1.00 5.38087078 1.00000000 S 1 1.00 3.51816342 1.00000000 S 1 1.00 2.00715096 1.00000000 S 1 1.00 1.01472531 1.00000000 S 1 1.00 .54641559 1.00000000 S 1 1.00 .30442014 1.00000000 S 1 1.00 .15651085 1.00000000 S 1 1.00 .06722711 1.00000000 P 2 1.00 10.03512477 -.24796877 3.80732831 1.69501010 P 1 1.00 1.91798550 1.00000000 P 1 1.00 1.02477462 1.00000000 P 1 1.00 .49760932 1.00000000 P 1 1.00 .19709641 1.00000000 P 1 1.00 .07906268 1.00000000 D 1 1.00 3.87160658 1.00000000 D 1 1.00 2.26307922 1.00000000 D 1 1.00 1.37103394 1.00000000 D 1 1.00 .54896262 1.00000000 D 1 1.00 .35574965 1.00000000 D 1 1.00 .15093125 1.00000000 F 3 1.00 3.60100534 -.38652222 2.07984092 1.98926579 1.01316192 .82807868 F 1 1.00 .45456694 1.00000000 F 1 1.00 .19546829 1.00000000 G 3 1.00 2.30796910 .42343111 1.68795952 2.00529785 .52192892 .62526991 G 1 1.00 .29092744 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Mo 0 * S 1 1.00 6.56351585 1.00000000 S 1 1.00 4.22400470 1.00000000 S 1 1.00 2.19798331 1.00000000 S 1 1.00 1.09216673 1.00000000 S 1 1.00 .61908262 1.00000000 S 1 1.00 .36039191 1.00000000 S 1 1.00 .18554526 1.00000000 S 1 1.00 .09794770 1.00000000 P 2 1.00 14.80951415 -.11310711 3.65427018 1.50574175 P 1 1.00 2.10066062 1.00000000 P 1 1.00 1.39070115 1.00000000 P 1 1.00 .49877762 1.00000000 P 1 1.00 .22373117 1.00000000 P 1 1.00 .09061219 1.00000000 D 1 1.00 4.39394788 1.00000000 D 1 1.00 2.30259649 1.00000000 D 1 1.00 1.43917051 1.00000000 D 1 1.00 .57669780 1.00000000 D 1 1.00 .34695601 1.00000000 D 1 1.00 .17079850 1.00000000 F 3 1.00 4.62232137 -.28987774 2.16455746 2.07777902 1.10362819 .60587741 F 1 1.00 .41052263 1.00000000 F 1 1.00 .18595253 1.00000000 G 3 1.00 2.42392970 1.28603260 1.61595313 1.79667151 .56827683 .38178189 G 1 1.00 .29651515 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Tc 0 * S 1 1.00 6.32282338 1.00000000 S 1 1.00 4.24056852 1.00000000 S 1 1.00 2.36103504 1.00000000 S 1 1.00 1.12515165 1.00000000 S 1 1.00 .63443677 1.00000000 S 1 1.00 .37416675 1.00000000 S 1 1.00 .16915237 1.00000000 S 1 1.00 .07820760 1.00000000 P 2 1.00 15.54264047 -.09719513 3.86947014 1.50006122 P 1 1.00 2.16401573 1.00000000 P 1 1.00 1.45480622 1.00000000 P 1 1.00 .49440140 1.00000000 P 1 1.00 .23589999 1.00000000 P 1 1.00 .08843683 1.00000000 D 1 1.00 4.44829084 1.00000000 D 1 1.00 2.58753618 1.00000000 D 1 1.00 1.55641147 1.00000000 D 1 1.00 .66162152 1.00000000 D 1 1.00 .42872470 1.00000000 D 1 1.00 .19691102 1.00000000 F 3 1.00 4.94449802 -.32169369 2.45311768 1.90451252 1.28575955 .58765346 F 1 1.00 .51852614 1.00000000 F 1 1.00 .22595151 1.00000000 G 3 1.00 3.01769612 .56890254 2.01179740 2.01534324 .66523752 .19971928 G 1 1.00 .36621154 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ru 0 * S 1 1.00 6.73824528 1.00000000 S 1 1.00 4.54754924 1.00000000 S 1 1.00 2.66170992 1.00000000 S 1 1.00 1.24411972 1.00000000 S 1 1.00 .76938163 1.00000000 S 1 1.00 .44396085 1.00000000 S 1 1.00 .20772031 1.00000000 S 1 1.00 .11534516 1.00000000 P 2 1.00 18.20252557 -.05954205 4.10296161 1.00634071 P 1 1.00 2.28234918 1.00000000 P 1 1.00 1.61802341 1.00000000 P 1 1.00 .51520643 1.00000000 P 1 1.00 .26654209 1.00000000 P 1 1.00 .09737384 1.00000000 D 1 1.00 4.65668350 1.00000000 D 1 1.00 2.87004977 1.00000000 D 1 1.00 1.57383936 1.00000000 D 1 1.00 .68926577 1.00000000 D 1 1.00 .41788313 1.00000000 D 1 1.00 .21307274 1.00000000 F 3 1.00 5.71758789 -.27395831 2.60643643 1.95068780 1.42775912 .37960742 F 1 1.00 .50232302 1.00000000 F 1 1.00 .20872552 1.00000000 G 3 1.00 3.07134020 .86612754 2.10234176 1.79199238 .78133126 .41957185 G 1 1.00 .36254645 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Rh 0 * S 1 1.00 6.37252310 1.00000000 S 1 1.00 5.01504590 1.00000000 S 1 1.00 3.08973300 1.00000000 S 1 1.00 1.39382390 1.00000000 S 1 1.00 .83223381 1.00000000 S 1 1.00 .36150250 1.00000000 S 1 1.00 .20984765 1.00000000 S 1 1.00 .08002258 1.00000000 P 2 1.00 15.02139800 -.10471193 4.91576110 1.00069337 P 1 1.00 2.76072100 1.00000000 P 1 1.00 1.42667440 1.00000000 P 1 1.00 .56716832 1.00000000 P 1 1.00 .26292478 1.00000000 P 1 1.00 .09509489 1.00000000 D 1 1.00 5.42802310 1.00000000 D 1 1.00 2.95648030 1.00000000 D 1 1.00 1.85872290 1.00000000 D 1 1.00 .70802944 1.00000000 D 1 1.00 .47644862 1.00000000 D 1 1.00 .20209670 1.00000000 F 3 1.00 5.78016590 -.23776417 2.80034870 3.03477101 1.58239870 .54193027 F 1 1.00 .54459313 1.00000000 F 1 1.00 .22233875 1.00000000 G 3 1.00 3.97373300 .59216299 2.41181310 2.16960926 .82879501 -.06016848 G 1 1.00 .36928020 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Pd 0 * S 1 1.00 7.72742556 1.00000000 S 1 1.00 5.15161701 1.00000000 S 1 1.00 3.36273127 1.00000000 S 1 1.00 2.08231658 1.00000000 S 1 1.00 .90451080 1.00000000 S 1 1.00 .43752087 1.00000000 S 1 1.00 .34626107 1.00000000 S 1 1.00 .12594723 1.00000000 P 2 1.00 20.04139627 -.03217552 4.36278824 1.16051052 P 1 1.00 2.75180341 1.00000000 P 1 1.00 1.71987713 1.00000000 P 1 1.00 .66228229 1.00000000 P 1 1.00 .41392643 1.00000000 P 1 1.00 .14763599 1.00000000 D 1 1.00 5.28209391 1.00000000 D 1 1.00 3.44086434 1.00000000 D 1 1.00 1.85521879 1.00000000 D 1 1.00 .74588989 1.00000000 D 1 1.00 .42218113 1.00000000 D 1 1.00 .20967330 1.00000000 F 3 1.00 8.55234382 -.25437672 2.90423709 3.01129588 1.79584991 -.14216706 F 1 1.00 .56879079 1.00000000 F 1 1.00 .21877368 1.00000000 G 3 1.00 4.07144478 .90106735 2.53156689 1.99000102 .87643682 .18169048 G 1 1.00 .38162445 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ag 0 * S 1 1.00 6.82406507 1.00000000 S 1 1.00 4.01415593 1.00000000 S 1 1.00 2.36126819 1.00000000 S 1 1.00 1.38898129 1.00000000 S 1 1.00 .77192049 1.00000000 S 1 1.00 .49048348 1.00000000 S 1 1.00 .16828843 1.00000000 S 1 1.00 .08808614 1.00000000 P 2 1.00 20.90440188 -.17657980 5.87842521 1.51803910 P 1 1.00 2.92028303 1.00000000 P 1 1.00 1.63157983 1.00000000 P 1 1.00 .63323528 1.00000000 P 1 1.00 .29517045 1.00000000 P 1 1.00 .09655157 1.00000000 D 1 1.00 6.21939691 1.00000000 D 1 1.00 3.59433185 1.00000000 D 1 1.00 2.23044782 1.00000000 D 1 1.00 .94560057 1.00000000 D 1 1.00 .55583431 1.00000000 D 1 1.00 .24537946 1.00000000 F 3 1.00 8.73856649 -.26572508 3.14490178 3.08433920 2.01009205 -.23745677 F 1 1.00 .64488269 1.00000000 F 1 1.00 .27470736 1.00000000 G 3 1.00 4.66945540 .49609277 2.88060427 1.32581588 1.01099344 .07388727 G 1 1.00 .45134074 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Cd 0 * S 1 1.00 11.31767548 1.00000000 S 1 1.00 5.65251492 1.00000000 S 1 1.00 3.09836311 1.00000000 S 1 1.00 1.63171598 1.00000000 S 1 1.00 .84943049 1.00000000 S 1 1.00 .45868174 1.00000000 S 1 1.00 .20393730 1.00000000 S 1 1.00 .09323074 1.00000000 P 2 1.00 20.64327076 -.19060902 6.37023833 1.50058074 P 1 1.00 3.08308662 1.00000000 P 1 1.00 1.80123841 1.00000000 P 1 1.00 .67634456 1.00000000 P 1 1.00 .32261900 1.00000000 P 1 1.00 .11345339 1.00000000 D 1 1.00 7.21939691 1.00000000 D 1 1.00 4.09433185 1.00000000 D 1 1.00 2.23044782 1.00000000 D 1 1.00 1.15600570 1.00000000 D 1 1.00 .59469377 1.00000000 D 1 1.00 .31144856 1.00000000 F 3 1.00 8.93856649 -.24654750 3.34490178 3.00041741 2.31009205 -.60009846 F 1 1.00 .69488269 1.00000000 F 1 1.00 .33470736 1.00000000 G 3 1.00 5.36945540 .29441576 3.38060427 1.03710846 1.21099344 .05840934 G 1 1.00 .57689974 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** In 0 S 1 1.00 16.7262 1.0 S 1 1.00 10.0834 1.0 S 1 1.00 7.22888 1.0 S 1 1.00 4.06352 1.0 S 1 1.00 1.40008 1.0 S 1 1.00 0.767785 1.0 S 1 1.00 0.363687 1.0 S 1 1.00 0.12343 1.0 S 1 1.00 0.0869085 1.0 P 1 1.00 11.4306 1.0 P 1 1.00 8.22958 1.0 P 1 1.00 4.04741 1.0 P 1 1.00 2.62017 1.0 P 1 1.00 1.3359 1.0 P 1 1.00 0.481403 1.0 P 1 1.00 0.273447 1.0 P 1 1.00 0.121992 1.0 D 1 1.00 13.4116 1.0 D 1 1.00 6.89216 1.0 D 1 1.00 3.86713 1.0 D 1 1.00 1.88805 1.0 D 1 1.00 0.78406 1.0 D 1 1.00 0.292579 1.0 D 1 1.00 0.11098 1.0 F 1 1.00 5.80818 1.0 F 1 1.00 2.70386 1.0 F 1 1.00 0.92201 1.0 F 1 1.00 0.305279 1.0 G 1 1.00 3.90476 1.0 G 1 1.00 0.560987 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sn 0 S 1 1.00 16.7245 1.0 S 1 1.00 10.0738 1.0 S 1 1.00 7.21841 1.0 S 1 1.00 3.99223 1.0 S 1 1.00 1.30351 1.0 S 1 1.00 0.69794 1.0 S 1 1.00 0.345137 1.0 S 1 1.00 0.144448 1.0 S 1 1.00 0.103774 1.0 P 1 1.00 12.0323 1.0 P 1 1.00 8.76802 1.0 P 1 1.00 4.00718 1.0 P 1 1.00 2.45599 1.0 P 1 1.00 1.2932 1.0 P 1 1.00 0.474058 1.0 P 1 1.00 0.2997 1.0 P 1 1.00 0.143838 1.0 D 1 1.00 11.9111 1.0 D 1 1.00 6.81995 1.0 D 1 1.00 4.01307 1.0 D 1 1.00 1.85341 1.0 D 1 1.00 0.847234 1.0 D 1 1.00 0.369469 1.0 D 1 1.00 0.147619 1.0 F 1 1.00 6.51965 1.0 F 1 1.00 2.90646 1.0 F 1 1.00 1.11217 1.0 F 1 1.00 0.336421 1.0 G 1 1.00 4.41406 1.0 G 1 1.00 0.665381 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sb 0 S 1 1.00 16.6811 1.0 S 1 1.00 10.1593 1.0 S 1 1.00 7.34258 1.0 S 1 1.00 4.10178 1.0 S 1 1.00 1.30518 1.0 S 1 1.00 0.697403 1.0 S 1 1.00 0.345893 1.0 S 1 1.00 0.145941 1.0 S 1 1.00 0.104646 1.0 P 1 1.00 12.2085 1.0 P 1 1.00 9.02164 1.0 P 1 1.00 4.11684 1.0 P 1 1.00 2.4498 1.0 P 1 1.00 1.27981 1.0 P 1 1.00 0.452329 1.0 P 1 1.00 0.298279 1.0 P 1 1.00 0.156906 1.0 D 1 1.00 11.5109 1.0 D 1 1.00 7.07507 1.0 D 1 1.00 4.33201 1.0 D 1 1.00 1.78195 1.0 D 1 1.00 0.82735 1.0 D 1 1.00 0.418016 1.0 D 1 1.00 0.183683 1.0 F 1 1.00 7.48738 1.0 F 1 1.00 3.36936 1.0 F 1 1.00 1.32808 1.0 F 1 1.00 0.385048 1.0 G 1 1.00 4.85517 1.0 G 1 1.00 0.771426 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Te 0 S 1 1.00 16.5223 1.0 S 1 1.00 10.1253 1.0 S 1 1.00 7.31329 1.0 S 1 1.00 4.10934 1.0 S 1 1.00 1.30627 1.0 S 1 1.00 0.699468 1.0 S 1 1.00 0.359163 1.0 S 1 1.00 0.146803 1.0 S 1 1.00 0.105576 1.0 P 1 1.00 12.2785 1.0 P 1 1.00 9.14197 1.0 P 1 1.00 4.19607 1.0 P 1 1.00 2.45513 1.0 P 1 1.00 1.27931 1.0 P 1 1.00 0.465105 1.0 P 1 1.00 0.302927 1.0 P 1 1.00 0.156684 1.0 D 1 1.00 11.4237 1.0 D 1 1.00 7.24131 1.0 D 1 1.00 4.36907 1.0 D 1 1.00 1.74015 1.0 D 1 1.00 0.814978 1.0 D 1 1.00 0.447658 1.0 D 1 1.00 0.2017 1.0 F 1 1.00 8.36939 1.0 F 1 1.00 3.65777 1.0 F 1 1.00 1.55131 1.0 F 1 1.00 0.426866 1.0 G 1 1.00 5.34412 1.0 G 1 1.00 0.872745 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** I 0 S 1 1.00 15.3295 1.0 S 1 1.00 9.52594 1.0 S 1 1.00 6.91107 1.0 S 1 1.00 4.084 1.0 S 1 1.00 1.30225 1.0 S 1 1.00 0.72739 1.0 S 1 1.00 0.44482 1.0 S 1 1.00 0.17194 1.0 S 1 1.00 0.112657 1.0 P 1 1.00 12.4692 1.0 P 1 1.00 9.75121 1.0 P 1 1.00 4.75016 1.0 P 1 1.00 2.51723 1.0 P 1 1.00 1.28445 1.0 P 1 1.00 0.513419 1.0 P 1 1.00 0.356002 1.0 P 1 1.00 0.163083 1.0 D 1 1.00 10.9207 1.0 D 1 1.00 7.86208 1.0 D 1 1.00 4.45646 1.0 D 1 1.00 1.76633 1.0 D 1 1.00 0.799625 1.0 D 1 1.00 0.501376 1.0 D 1 1.00 0.227564 1.0 F 1 1.00 9.06802 1.0 F 1 1.00 4.07797 1.0 F 1 1.00 1.80134 1.0 F 1 1.00 0.515445 1.0 G 1 1.00 5.91316 1.0 G 1 1.00 1.03334 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Xe 0 S 1 1.00 19.9553 1.0 S 1 1.00 12.6743 1.0 S 1 1.00 9.41818 1.0 S 1 1.00 5.89636 1.0 S 1 1.00 2.99931 1.0 S 1 1.00 1.36976 1.0 S 1 1.00 0.708269 1.0 S 1 1.00 0.310676 1.0 S 1 1.00 0.164421 1.0 P 1 1.00 12.9991 1.0 P 1 1.00 10.1473 1.0 P 1 1.00 6.3543 1.0 P 1 1.00 3.14978 1.0 P 1 1.00 1.46629 1.0 P 1 1.00 0.722544 1.0 P 1 1.00 0.477627 1.0 P 1 1.00 0.246316 1.0 D 1 1.00 21.4329 1.0 D 1 1.00 11.6203 1.0 D 1 1.00 5.4377 1.0 D 1 1.00 3.50135 1.0 D 1 1.00 1.46853 1.0 D 1 1.00 0.769626 1.0 D 1 1.00 0.463909 1.0 D 1 1.00 0.193878 1.0 F 1 1.00 12.6442 1.0 F 1 1.00 5.28971 1.0 F 1 1.00 3.70712 1.0 F 1 1.00 1.50585 1.0 F 1 1.00 0.840364 1.0 F 1 1.00 0.353992 1.0 G 1 1.00 9.90913 1.0 G 1 1.00 4.73744 1.0 G 1 1.00 2.19707 1.0 G 1 1.00 0.765035 1.0 H 1 1.00 5.91526 1.0 H 1 1.00 3.49863 1.0 H 1 1.00 1.42564 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cs 0 S 1 1.00 7.62648 1.0 S 1 1.00 3.60864 1.0 S 1 1.00 2.01112 1.0 S 1 1.00 1.07017 1.0 S 1 1.00 0.592316 1.0 S 1 1.00 0.367087 1.0 S 1 1.00 0.130292 1.0 S 1 1.00 0.0627337 1.0 S 1 1.00 0.026981 1.0 P 1 1.00 4.42849 1.0 P 1 1.00 2.62808 1.0 P 1 1.00 1.6874 1.0 P 1 1.00 0.780176 1.0 P 1 1.00 0.417653 1.0 P 1 1.00 0.188716 1.0 P 1 1.00 0.0821624 1.0 P 1 1.00 0.0544973 1.0 D 1 1.00 2.35569 1.0 D 1 1.00 0.593824 1.0 D 1 1.00 0.335641 1.0 D 1 1.00 0.115624 1.0 F 1 1.00 0.42382 1.0 F 1 1.00 0.195717 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ba 0 S 1 1.00 1.84739 1.0 S 1 1.00 1.45663 1.0 S 1 1.00 0.895184 1.0 S 1 1.00 0.319215 1.0 S 1 1.00 0.132573 1.0 S 1 1.00 0.0863609 1.0 S 1 1.00 0.0402088 1.0 S 1 1.00 0.017428 1.0 P 1 1.00 2.76613 1.0 P 1 1.00 2.02939 1.0 P 1 1.00 1.02669 1.0 P 1 1.00 0.434916 1.0 P 1 1.00 0.17873 1.0 P 1 1.00 0.0951006 1.0 P 1 1.00 0.062931 1.0 D 1 1.00 2.20854 1.0 D 1 1.00 1.29259 1.0 D 1 1.00 0.896726 1.0 D 1 1.00 0.613048 1.0 D 1 1.00 0.30358 1.0 D 1 1.00 0.13345 1.0 D 1 1.00 0.06549 1.0 F 1 1.00 1.31651 1.0 F 1 1.00 0.730131 1.0 F 1 1.00 0.309321 1.0 G 1 1.00 1.33656 1.0 G 1 1.00 0.573056 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** La 0 * S 1 1.00 5.58788653 1.00000000 S 1 1.00 3.20463848 1.00000000 S 1 1.00 1.78989382 1.00000000 S 1 1.00 1.09240158 1.00000000 S 1 1.00 .46711445 1.00000000 S 1 1.00 .26970701 1.00000000 S 1 1.00 .10818534 1.00000000 S 1 1.00 .05324463 1.00000000 P 1 1.00 3.28803444 1.00000000 P 1 1.00 1.64376452 1.00000000 P 1 1.00 1.23360709 1.00000000 P 1 1.00 .71912719 1.00000000 P 1 1.00 .27798351 1.00000000 P 1 1.00 .19376064 1.00000000 P 1 1.00 .05772584 1.00000000 D 1 1.00 1.58556939 1.00000000 D 1 1.00 1.05704626 1.00000000 D 1 1.00 .64940214 1.00000000 D 1 1.00 .27713217 1.00000000 D 1 1.00 .19009387 1.00000000 D 1 1.00 .08161744 1.00000000 F 3 1.00 1.72588566 -1.09982390 1.15017617 2.00002280 .58319759 1.28270834 F 1 1.00 .29682770 1.00000000 F 1 1.00 .09969471 1.00000000 G 3 1.00 1.01919924 .25230073 .67946616 2.00199761 .25335611 .90980974 G 1 1.00 .12332238 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Hf 0 * S 1 1.00 4.73567012 1.00000000 S 1 1.00 3.15711341 1.00000000 S 1 1.00 2.10474227 1.00000000 S 1 1.00 1.19322800 1.00000000 S 1 1.00 .45913335 1.00000000 S 1 1.00 .30981244 1.00000000 S 1 1.00 .15845305 1.00000000 S 1 1.00 .07785020 1.00000000 P 1 1.00 6.92040199 1.00000000 P 1 1.00 3.07095631 1.00000000 P 1 1.00 2.18030481 1.00000000 P 1 1.00 1.13855341 1.00000000 P 1 1.00 .44049498 1.00000000 P 1 1.00 .29459646 1.00000000 P 1 1.00 .08072314 1.00000000 D 1 1.00 3.23629385 1.00000000 D 1 1.00 2.15752924 1.00000000 D 1 1.00 1.06911608 1.00000000 D 1 1.00 .46494948 1.00000000 D 1 1.00 .29911289 1.00000000 D 1 1.00 .12016019 1.00000000 F 3 1.00 3.86311542 -.53205391 1.84449270 2.01243689 .89928742 1.05801401 F 1 1.00 .42694760 1.00000000 F 1 1.00 .17865425 1.00000000 G 3 1.00 1.62632582 .67397139 1.09749712 2.07211425 .39260690 .64186189 G 1 1.00 .19127355 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ta 0 * S 1 1.00 4.81905336 1.00000000 S 1 1.00 3.25272595 1.00000000 S 1 1.00 2.24091865 1.00000000 S 1 1.00 1.24701590 1.00000000 S 1 1.00 .51804238 1.00000000 S 1 1.00 .33578050 1.00000000 S 1 1.00 .17142640 1.00000000 S 1 1.00 .08535356 1.00000000 P 1 1.00 7.78554562 1.00000000 P 1 1.00 3.60225041 1.00000000 P 1 1.00 2.35810832 1.00000000 P 1 1.00 1.15468663 1.00000000 P 1 1.00 .50428873 1.00000000 P 1 1.00 .30431796 1.00000000 P 1 1.00 .09502947 1.00000000 D 1 1.00 3.41732720 1.00000000 D 1 1.00 2.27821813 1.00000000 D 1 1.00 1.14022964 1.00000000 D 1 1.00 .52325376 1.00000000 D 1 1.00 .33782773 1.00000000 D 1 1.00 .14008630 1.00000000 F 3 1.00 4.36392347 -.48653421 1.91039815 2.12459730 .92982929 .86335100 F 1 1.00 .46972345 1.00000000 F 1 1.00 .18161266 1.00000000 G 3 1.00 1.65761894 1.54594443 1.03001252 1.88846289 .43930092 -.05583057 G 1 1.00 .22436247 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** W 0 * S 1 1.00 5.51664127 1.00000000 S 1 1.00 3.94011159 1.00000000 S 1 1.00 2.81411797 1.00000000 S 1 1.00 1.52167375 1.00000000 S 1 1.00 .65364215 1.00000000 S 1 1.00 .37813253 1.00000000 S 1 1.00 .18973800 1.00000000 S 1 1.00 .09444807 1.00000000 P 1 1.00 7.68929287 1.00000000 P 1 1.00 3.53266480 1.00000000 P 1 1.00 2.48801634 1.00000000 P 1 1.00 1.32958480 1.00000000 P 1 1.00 .49219975 1.00000000 P 1 1.00 .33922479 1.00000000 P 1 1.00 .09590013 1.00000000 D 1 1.00 3.57077683 1.00000000 D 1 1.00 2.38051788 1.00000000 D 1 1.00 1.16489883 1.00000000 D 1 1.00 .54933159 1.00000000 D 1 1.00 .36598522 1.00000000 D 1 1.00 .15968655 1.00000000 F 3 1.00 4.50563815 -.52098284 2.05649740 2.00512788 .99600077 .58984567 F 1 1.00 .50606045 1.00000000 F 1 1.00 .19737198 1.00000000 G 3 1.00 2.08808721 .30175949 1.53049293 1.97712556 .53284118 .44383130 G 1 1.00 .26165201 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Re 0 * S 1 1.00 5.15349181 1.00000000 S 1 1.00 3.68106558 1.00000000 S 1 1.00 2.62933256 1.00000000 S 1 1.00 1.49758230 1.00000000 S 1 1.00 .61184850 1.00000000 S 1 1.00 .41280433 1.00000000 S 1 1.00 .21086750 1.00000000 S 1 1.00 .08916710 1.00000000 P 1 1.00 8.26673866 1.00000000 P 1 1.00 3.66206990 1.00000000 P 1 1.00 2.60276535 1.00000000 P 1 1.00 1.45937796 1.00000000 P 1 1.00 .52732035 1.00000000 P 1 1.00 .35684719 1.00000000 P 1 1.00 .10546929 1.00000000 D 1 1.00 3.62996061 1.00000000 D 1 1.00 2.59282901 1.00000000 D 1 1.00 1.28056232 1.00000000 D 1 1.00 .60389343 1.00000000 D 1 1.00 .40163273 1.00000000 D 1 1.00 .18056834 1.00000000 F 3 1.00 4.90386677 -.54398801 2.20879623 2.00506321 1.09419340 .49698367 F 1 1.00 .57155100 1.00000000 F 1 1.00 .23936787 1.00000000 G 3 1.00 2.37870134 -.17646967 1.77937897 2.59131930 .62983452 .21483879 G 1 1.00 .30632128 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Os 0 * S 1 1.00 5.25013273 1.00000000 S 1 1.00 3.75009481 1.00000000 S 1 1.00 2.67863915 1.00000000 S 1 1.00 1.54581364 1.00000000 S 1 1.00 .68100618 1.00000000 S 1 1.00 .46333914 1.00000000 S 1 1.00 .23369346 1.00000000 S 1 1.00 .09459368 1.00000000 P 1 1.00 8.71226088 1.00000000 P 1 1.00 3.73656843 1.00000000 P 1 1.00 2.66897745 1.00000000 P 1 1.00 1.70576604 1.00000000 P 1 1.00 .61030258 1.00000000 P 1 1.00 .39037555 1.00000000 P 1 1.00 .12395449 1.00000000 D 1 1.00 3.80977128 1.00000000 D 1 1.00 2.72126520 1.00000000 D 1 1.00 1.43153495 1.00000000 D 1 1.00 .65089790 1.00000000 D 1 1.00 .43624615 1.00000000 D 1 1.00 .21828108 1.00000000 F 3 1.00 5.29239223 -.52862528 2.38140450 1.92352040 1.20611077 .43077764 F 1 1.00 .62391231 1.00000000 F 1 1.00 .25036544 1.00000000 G 3 1.00 2.86734480 -.29996302 2.04810343 2.13099728 .81513851 .17695273 G 1 1.00 .35797319 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ir 0 * S 1 1.00 4.69843151 1.00000000 S 1 1.00 3.34022628 1.00000000 S 1 1.00 2.36189665 1.00000000 S 1 1.00 1.67011314 1.00000000 S 1 1.00 .73264121 1.00000000 S 1 1.00 .49302272 1.00000000 S 1 1.00 .24929571 1.00000000 S 1 1.00 .10053552 1.00000000 P 1 1.00 9.28255385 1.00000000 P 1 1.00 3.88940349 1.00000000 P 1 1.00 2.89037873 1.00000000 P 1 1.00 1.82834272 1.00000000 P 1 1.00 .66525125 1.00000000 P 1 1.00 .42829495 1.00000000 P 1 1.00 .12491024 1.00000000 D 1 1.00 3.99611449 1.00000000 D 1 1.00 2.85436749 1.00000000 D 1 1.00 1.53011210 1.00000000 D 1 1.00 .69647976 1.00000000 D 1 1.00 .46766858 1.00000000 D 1 1.00 .23358390 1.00000000 F 2 1.00 5.64409170 -.56554424 2.52137783 2.00304332 F 2 1.00 1.30318930 .21582582 .66849433 .52522282 F 1 1.00 .26130279 1.00000000 G 3 1.00 3.02102731 -.43014653 2.24848860 1.99994945 .88216038 .13262858 G 1 1.00 .38608951 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Pt 0 * S 1 1.00 6.45510121 1.00000000 S 1 1.00 4.44347475 1.00000000 S 1 1.00 2.90461450 1.00000000 S 1 1.00 1.63374928 1.00000000 S 1 1.00 1.11218392 1.00000000 S 1 1.00 .75712543 1.00000000 S 1 1.00 .44317349 1.00000000 S 1 1.00 .19546220 1.00000000 P 1 1.00 11.65289850 1.00000000 P 1 1.00 4.16053483 1.00000000 P 1 1.00 2.86117668 1.00000000 P 1 1.00 1.66808382 1.00000000 P 1 1.00 .69657923 1.00000000 P 1 1.00 .39106885 1.00000000 P 1 1.00 .13006944 1.00000000 D 1 1.00 4.17883164 1.00000000 D 1 1.00 2.73042403 1.00000000 D 1 1.00 1.65720479 1.00000000 D 1 1.00 .70830476 1.00000000 D 1 1.00 .43127904 1.00000000 D 1 1.00 .21285080 1.00000000 F 2 1.00 6.00826583 -.51555646 2.58921465 2.01452285 F 2 1.00 1.34006199 .08295334 .64273843 .17244513 F 1 1.00 .23159598 1.00000000 G 3 1.00 2.92627523 .28108567 2.00007323 2.00192992 .77719957 .00864562 G 1 1.00 .32563585 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Au 0 * S 1 1.00 6.33361710 1.00000000 S 1 1.00 4.35923760 1.00000000 S 1 1.00 2.84928130 1.00000000 S 1 1.00 1.60262780 1.00000000 S 1 1.00 .74275601 1.00000000 S 1 1.00 .43473061 1.00000000 S 1 1.00 .19184658 1.00000000 S 1 1.00 .09939883 1.00000000 P 1 1.00 12.06703700 1.00000000 P 1 1.00 4.30751270 1.00000000 P 1 1.00 2.96181970 1.00000000 P 1 1.00 1.72658460 1.00000000 P 1 1.00 .72146657 1.00000000 P 1 1.00 .40497646 1.00000000 P 1 1.00 .13470000 1.00000000 D 1 1.00 4.55326430 1.00000000 D 1 1.00 2.97480080 1.00000000 D 1 1.00 1.80611270 1.00000000 D 1 1.00 .77207472 1.00000000 D 1 1.00 .47010190 1.00000000 D 1 1.00 .23202019 1.00000000 F 2 1.00 6.54889400 -.55874583 2.82216120 2.03214640 F 2 1.00 1.46055260 .05211620 .70067829 .15229924 F 1 1.00 .25246567 1.00000000 G 3 1.00 3.67033553 -.31437517 2.50551826 2.00013756 .97475799 .14611607 G 1 1.00 .40817537 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Hg 0 * S 1 1.00 6.17331061 1.00000000 S 1 1.00 4.40950758 1.00000000 S 1 1.00 3.14964827 1.00000000 S 1 1.00 2.02253414 1.00000000 S 1 1.00 .80097774 1.00000000 S 1 1.00 .45505628 1.00000000 S 1 1.00 .22474002 1.00000000 S 1 1.00 .13248494 1.00000000 P 1 1.00 10.00487880 1.00000000 P 1 1.00 4.38694575 1.00000000 P 1 1.00 3.13353268 1.00000000 P 1 1.00 2.23823763 1.00000000 P 1 1.00 .72772877 1.00000000 P 1 1.00 .49905205 1.00000000 P 1 1.00 .15153397 1.00000000 D 1 1.00 4.45519488 1.00000000 D 1 1.00 3.18228205 1.00000000 D 1 1.00 2.11071254 1.00000000 D 1 1.00 .85754633 1.00000000 D 1 1.00 .60073944 1.00000000 D 1 1.00 .27565733 1.00000000 F 2 1.00 6.70586170 -.49992637 2.95542434 1.90829499 F 2 1.00 1.60091912 .22664251 .77603687 .50878041 F 1 1.00 .32179113 1.00000000 G 3 1.00 3.57800728 -.08433008 2.55571949 1.86417537 1.01919827 .04473204 G 1 1.00 .47147969 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Tl 0 S 1 1.00 13.9132 1.0 S 1 1.00 8.48076 1.0 S 1 1.00 6.22686 1.0 S 1 1.00 4.00617 1.0 S 1 1.00 1.83561 1.0 S 1 1.00 0.76802 1.0 S 1 1.00 0.401247 1.0 S 1 1.00 0.156574 1.0 S 1 1.00 0.0881267 1.0 P 1 1.00 7.15437 1.0 P 1 1.00 6.08047 1.0 P 1 1.00 4.37153 1.0 P 1 1.00 1.57945 1.0 P 1 1.00 1.11485 1.0 P 1 1.00 0.384033 1.0 P 1 1.00 0.205634 1.0 P 1 1.00 0.120417 1.0 D 1 1.00 10.9271 1.0 D 1 1.00 6.18139 1.0 D 1 1.00 3.63893 1.0 D 1 1.00 1.69428 1.0 D 1 1.00 0.744792 1.0 D 1 1.00 0.286074 1.0 D 1 1.00 0.105504 1.0 F 1 1.00 4.73381 1.0 F 1 1.00 3.47266 1.0 F 1 1.00 1.51457 1.0 F 1 1.00 0.628334 1.0 F 1 1.00 0.236725 1.0 G 1 1.00 2.62038 1.0 G 1 1.00 0.470349 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pb 0 S 1 1.00 13.8189 1.0 S 1 1.00 8.56966 1.0 S 1 1.00 6.3889 1.0 S 1 1.00 4.14288 1.0 S 1 1.00 1.65717 1.0 S 1 1.00 0.759527 1.0 S 1 1.00 0.468189 1.0 S 1 1.00 0.185111 1.0 S 1 1.00 0.113449 1.0 P 1 1.00 7.81753 1.0 P 1 1.00 6.01711 1.0 P 1 1.00 4.21893 1.0 P 1 1.00 1.88944 1.0 P 1 1.00 1.14822 1.0 P 1 1.00 0.423924 1.0 P 1 1.00 0.271426 1.0 P 1 1.00 0.147514 1.0 D 1 1.00 11.3652 1.0 D 1 1.00 6.32387 1.0 D 1 1.00 4.03606 1.0 D 1 1.00 1.84286 1.0 D 1 1.00 0.861628 1.0 D 1 1.00 0.340549 1.0 D 1 1.00 0.137625 1.0 F 1 1.00 4.89456 1.0 F 1 1.00 3.81309 1.0 F 1 1.00 1.5441 1.0 F 1 1.00 0.734346 1.0 F 1 1.00 0.281082 1.0 G 1 1.00 2.88854 1.0 G 1 1.00 0.548736 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Bi 0 S 1 1.00 15.1774 1.0 S 1 1.00 9.42966 1.0 S 1 1.00 6.93758 1.0 S 1 1.00 4.39665 1.0 S 1 1.00 1.84819 1.0 S 1 1.00 0.886403 1.0 S 1 1.00 0.517423 1.0 S 1 1.00 0.212094 1.0 S 1 1.00 0.134275 1.0 P 1 1.00 7.776 1.0 P 1 1.00 6.34335 1.0 P 1 1.00 4.29042 1.0 P 1 1.00 2.37065 1.0 P 1 1.00 1.1691 1.0 P 1 1.00 0.472126 1.0 P 1 1.00 0.350389 1.0 P 1 1.00 0.16917 1.0 D 1 1.00 10.7604 1.0 D 1 1.00 6.18748 1.0 D 1 1.00 4.51776 1.0 D 1 1.00 2.13524 1.0 D 1 1.00 1.02673 1.0 D 1 1.00 0.390404 1.0 D 1 1.00 0.177617 1.0 F 1 1.00 4.93922 1.0 F 1 1.00 4.00402 1.0 F 1 1.00 1.83691 1.0 F 1 1.00 0.837738 1.0 F 1 1.00 0.328571 1.0 G 1 1.00 3.14091 1.0 G 1 1.00 0.635959 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Po 0 S 1 1.00 15.7263 1.0 S 1 1.00 9.85553 1.0 S 1 1.00 7.27012 1.0 S 1 1.00 4.61234 1.0 S 1 1.00 1.97362 1.0 S 1 1.00 0.895338 1.0 S 1 1.00 0.487312 1.0 S 1 1.00 0.236816 1.0 S 1 1.00 0.168049 1.0 P 1 1.00 8.29319 1.0 P 1 1.00 6.52948 1.0 P 1 1.00 4.39323 1.0 P 1 1.00 2.49637 1.0 P 1 1.00 1.28721 1.0 P 1 1.00 0.527022 1.0 P 1 1.00 0.393837 1.0 P 1 1.00 0.18913 1.0 D 1 1.00 12.1222 1.0 D 1 1.00 6.99895 1.0 D 1 1.00 4.64264 1.0 D 1 1.00 2.02022 1.0 D 1 1.00 1.08416 1.0 D 1 1.00 0.451856 1.0 D 1 1.00 0.194258 1.0 F 1 1.00 5.45771 1.0 F 1 1.00 4.11949 1.0 F 1 1.00 1.73225 1.0 F 1 1.00 0.86711 1.0 F 1 1.00 0.359292 1.0 G 1 1.00 3.38498 1.0 G 1 1.00 0.71087 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** At 0 S 1 1.00 16.4482 1.0 S 1 1.00 10.282 1.0 S 1 1.00 7.57018 1.0 S 1 1.00 4.75439 1.0 S 1 1.00 2.18389 1.0 S 1 1.00 0.972912 1.0 S 1 1.00 0.500654 1.0 S 1 1.00 0.255193 1.0 S 1 1.00 0.184717 1.0 P 1 1.00 8.65236 1.0 P 1 1.00 6.82939 1.0 P 1 1.00 4.63686 1.0 P 1 1.00 2.6701 1.0 P 1 1.00 1.28439 1.0 P 1 1.00 0.603088 1.0 P 1 1.00 0.426569 1.0 P 1 1.00 0.224372 1.0 D 1 1.00 13.3073 1.0 D 1 1.00 7.51844 1.0 D 1 1.00 4.64679 1.0 D 1 1.00 2.23144 1.0 D 1 1.00 1.15522 1.0 D 1 1.00 0.518217 1.0 D 1 1.00 0.221684 1.0 F 1 1.00 5.86502 1.0 F 1 1.00 4.32209 1.0 F 1 1.00 1.75299 1.0 F 1 1.00 0.954842 1.0 F 1 1.00 0.396485 1.0 G 1 1.00 3.64517 1.0 G 1 1.00 0.795024 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Rn 0 S 1 1.00 17.191 1.0 S 1 1.00 10.8818 1.0 S 1 1.00 8.20118 1.0 S 1 1.00 5.31868 1.0 S 1 1.00 2.69496 1.0 S 1 1.00 1.24523 1.0 S 1 1.00 0.655947 1.0 S 1 1.00 0.275733 1.0 S 1 1.00 0.155381 1.0 P 1 1.00 9.38475 1.0 P 1 1.00 6.72951 1.0 P 1 1.00 5.16872 1.0 P 1 1.00 2.82678 1.0 P 1 1.00 1.35475 1.0 P 1 1.00 0.652642 1.0 P 1 1.00 0.459551 1.0 P 1 1.00 0.263041 1.0 D 1 1.00 14.2388 1.0 D 1 1.00 7.90109 1.0 D 1 1.00 4.72396 1.0 D 1 1.00 2.52539 1.0 D 1 1.00 1.44725 1.0 D 1 1.00 0.642227 1.0 D 1 1.00 0.44689 1.0 D 1 1.00 0.17345 1.0 F 1 1.00 6.88057 1.0 F 1 1.00 4.64561 1.0 F 1 1.00 2.81168 1.0 F 1 1.00 1.32241 1.0 F 1 1.00 0.710226 1.0 F 1 1.00 0.350946 1.0 G 1 1.00 0.608027 1.0 G 1 1.00 3.45701 1.0 G 1 1.00 2.69059 1.0 G 1 1.00 0.961531 1.0 H 1 1.00 3.99778 1.0 H 1 1.00 2.36646 1.0 H 1 1.00 1.08234 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** libint-2.3.0-beta.3/lib/basis/def2-sv(p)-j.g94000066400000000000000000003673701303576675600203030ustar00rootroot00000000000000def2-SV(P) J-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 15.6752927 0.0186886 3.6063578 0.0631670 1.2080016 0.1204609 S 1 1.00 0.4726794 0.0592485 S 1 1.00 0.2018100 0.0051272 P 2 1.00 2.0281365 1.0 0.5358730 1.0 D 1 1.00 2.2165124 0.0033116 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** He 0 S 3 1.00 50.6720580 0.0651007 12.6182260 0.2103093 3.8995171 0.3791436 S 1 1.00 1.4088465 0.2938041 S 1 1.00 0.5393970 0.0661606 P 2 1.00 4.0 1.0 1.0 1.0 D 1 1.00 4.0 1.0 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Li 0 S 7 1.00 498.3689730 0.0207908 162.9342738 0.0542177 57.3246735 0.1776783 21.6427314 0.4181150 8.7345375 0.6535245 3.7491039 0.5492618 1.7006754 0.1701425 S 1 1.00 0.8090859 -0.0097548 S 1 1.00 0.4000933 -0.0050152 S 1 1.00 0.2035793 0.0232200 S 1 1.00 0.1054201 0.0134535 S 1 1.00 0.0549139 0.0006647 P 2 1.00 10.7024696 0.0072923 3.6551543 0.0060940 P 1 1.00 1.2464013 0.0172529 P 1 1.00 0.4246282 -0.0160026 P 1 1.00 0.1446192 -0.0195111 D 2 1.00 1.1510647 -0.0014314 0.6019112 0.0038969 D 1 1.00 0.3109573 0.0024683 D 1 1.00 0.1600032 0.0036451 F 2 1.00 0.5967918 0.0010494 0.1790687 0.0006468 G 1 1.00 1.0460130 -0.0001971 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Be 0 S 7 1.00 931.3932020 0.0339736 309.1384767 0.0769224 109.7579334 0.2770466 41.5609052 0.6423826 16.7186235 1.0888458 7.1095250 0.9162473 3.1768417 0.2832563 S 1 1.00 1.4810941 -0.0784363 S 1 1.00 0.7146066 0.0169349 S 1 1.00 0.3536015 0.0938089 S 1 1.00 0.1776945 0.0544796 S 1 1.00 0.0897625 0.0056480 P 2 1.00 4.8768490 0.0006466 1.8686000 0.0169061 P 1 1.00 0.7059119 -0.0271994 P 1 1.00 0.2644480 0.0190199 P 1 1.00 0.0987920 0.0054201 D 2 1.00 1.5703852 0.0036075 0.6733684 0.0208788 D 1 1.00 0.3299827 0.0084999 D 1 1.00 0.1697927 0.0039819 F 2 1.00 2.2794515 -0.0005539 0.9215384 0.0035407 G 1 1.00 1.3893341 -0.0006334 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** B 0 S 7 1.00 1322.2016723 0.0542834 458.2370653 0.1167149 168.0023641 0.4020230 64.9577690 0.9377941 26.3871856 1.5869087 11.2108611 1.3566478 4.9554460 0.3199019 S 1 1.00 2.2652825 -0.1340611 S 1 1.00 1.0638086 0.0498171 S 1 1.00 0.5095187 0.2553537 S 1 1.00 0.2469859 0.0800208 S 1 1.00 0.1202089 0.0163658 P 2 1.00 9.3560736 -0.0130117 3.9743131 -0.0114013 P 1 1.00 1.6645147 0.0309850 P 1 1.00 0.6913035 -0.0037719 P 1 1.00 0.2863135 0.0449188 D 2 1.00 2.1120313 0.0228072 0.7780769 0.0405259 D 1 1.00 0.3277101 0.0082013 D 1 1.00 0.1449465 0.0024471 F 2 1.00 1.0582718 0.0087498 0.4010000 0.0036145 G 1 1.00 0.6514300 -0.0012389 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** C 0 S 7 1.00 1861.0916331 0.0744171 642.9939764 0.1653957 235.1105725 0.5576484 90.7028894 1.3108298 36.7794552 2.1694681 15.6046273 1.7668846 6.8907294 0.2930769 S 1 1.00 3.1478850 -0.1708702 S 1 1.00 1.4777287 0.1641553 S 1 1.00 0.7076466 0.4149941 S 1 1.00 0.3430122 0.1624366 S 1 1.00 0.1669453 0.0207675 P 2 1.00 13.5472892 -0.0206477 5.4669419 -0.0115282 P 1 1.00 2.1751721 0.0455914 P 1 1.00 0.8582194 0.0028360 P 1 1.00 0.3376720 0.0181875 D 2 1.00 5.9287253 -0.0225948 1.9809209 -0.0476827 D 1 1.00 0.8055417 -0.0365372 D 1 1.00 0.3531244 -0.0145417 F 2 1.00 1.6755626 0.0088798 0.5997536 0.0069903 G 1 1.00 1.0024600 -0.0022192 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** N 0 S 7 1.00 2542.9401785 0.0904668 1029.5472946 0.1455675 424.9053546 0.4594090 178.4573708 1.1392859 76.1362742 2.1795891 32.9338653 2.7604305 14.4155436 1.2837451 S 1 1.00 6.3718891 -0.1702642 S 1 1.00 2.8381742 0.0504472 S 1 1.00 1.2711793 0.6634588 S 1 1.00 0.5712407 0.4116559 S 1 1.00 0.2569887 0.0489167 P 2 1.00 17.8975990 -0.0330656 6.5346319 0.0041582 P 1 1.00 2.3523645 0.0525824 P 1 1.00 0.8397377 0.0017058 P 1 1.00 0.2989335 0.0122960 D 2 1.00 7.6909870 0.0035820 2.3044972 0.0180403 D 1 1.00 0.8403987 0.0194441 D 1 1.00 0.3303797 0.0002361 F 2 1.00 2.3331076 0.0067248 0.8446137 0.0054427 G 1 1.00 1.4037700 -0.0023051 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** O 0 S 7 1.00 2876.8216605 0.1443558 1004.7443032 0.2920041 369.7579954 1.0258517 142.9442404 2.2875516 57.8366425 3.6080237 24.3864983 2.3737865 10.6622662 0.0489414 S 1 1.00 4.8070437 -0.1295186 S 1 1.00 2.2210770 0.7747158 S 1 1.00 1.0447795 0.7647816 S 1 1.00 0.4968425 0.2369803 S 1 1.00 0.2371384 0.0208099 P 2 1.00 64.2613382 -0.0126659 16.3006076 -0.0378744 P 1 1.00 4.3550542 0.0638078 P 1 1.00 1.2019554 0.0169516 P 1 1.00 0.3354196 0.0065743 D 2 1.00 9.2146611 -0.0597914 2.8435251 -0.0846724 D 1 1.00 0.9955759 -0.0466066 D 1 1.00 0.3649441 -0.0096978 F 2 1.00 2.6420115 1.0 0.7345613 1.0 G 1 1.00 1.3931000 -0.0016533 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** F 0 S 7 1.00 3514.9201549 0.1805835 1231.2458815 0.3676084 454.1367336 1.2707881 175.8376258 2.8274164 71.2081775 4.3588226 30.0316883 2.7180994 13.1259023 -0.0804726 S 1 1.00 5.9126861 -0.0023370 S 1 1.00 2.7284431 1.1236274 S 1 1.00 1.2813993 0.9999042 S 1 1.00 0.6082793 0.3119579 S 1 1.00 0.2897894 0.0312295 P 2 1.00 49.3740409 -0.0346332 13.4874956 -0.0096069 P 1 1.00 3.9664900 0.0762067 P 1 1.00 1.2226629 -0.0103329 P 1 1.00 0.3830317 0.0018853 D 2 1.00 29.9719140 -0.0113316 6.7860915 -0.0467639 D 1 1.00 1.8137313 -0.0167604 D 1 1.00 0.5157840 -0.0050777 F 2 1.00 2.8301877 1.0 0.9155962 1.0 G 1 1.00 1.6097500 -0.0005411 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Ne 0 S 7 1.00 4165.3443917 0.2215380 1475.2326437 0.4503030 549.2884359 1.5166656 214.3631494 3.3680211 87.3657300 5.1165136 37.0296590 3.1485977 16.2441770 -0.1945455 S 1 1.00 7.3360628 0.1247267 S 1 1.00 3.3907965 1.5785951 S 1 1.00 1.5939747 1.2555710 S 1 1.00 0.7570527 0.3695086 S 1 1.00 0.3608023 0.0368256 P 2 1.00 61.2 -0.0346332 16.7 -0.0096069 P 1 1.00 4.92 0.0762067 P 1 1.00 1.52 1.0 P 1 1.00 0.48 1.0 D 2 1.00 37.17 -0.0113316 8.41 -0.0467639 D 1 1.00 2.25 1.0 D 1 1.00 0.64 1.0 F 2 1.00 3.51 1.0 1.14 1.0 G 1 1.00 2.00 1.0 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Na 0 S 7 1.00 3754.9468758 0.3681280 1406.4560878 0.6386505 543.4611528 2.1314027 216.2389118 4.4341952 88.4180110 6.0193186 37.0700801 2.6066659 15.8976971 -0.6617046 S 1 1.00 6.9557845 1.0910786 S 1 1.00 3.0964156 2.3362969 S 1 1.00 1.3983233 0.9741825 S 1 1.00 0.6386578 0.0619929 S 1 1.00 0.2940844 -0.0076913 S 1 1.00 0.1360866 0.0263452 S 1 1.00 0.0630775 0.0027263 P 2 1.00 19.2914768 0.0091163 5.8156595 -0.0286151 P 1 1.00 1.7285804 0.0155463 P 1 1.00 0.5094901 0.0133567 P 1 1.00 0.1497524 -0.0194810 D 2 1.00 14.0911593 0.0025046 3.9826616 0.0012793 D 1 1.00 1.3285602 -0.0023986 D 1 1.00 0.4969388 -0.0006677 D 1 1.00 0.1937075 0.0049815 F 2 1.00 0.1873532 0.0012141 0.0980271 -0.0004706 G 1 1.00 0.0701600 0.0001161 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Mg 0 S 7 1.00 4618.7144348 0.4062037 1715.8572368 0.7248204 660.3662172 2.4015050 262.7772421 5.0268089 107.8796646 6.8807535 45.5809298 3.0930185 19.7676678 -0.8061330 S 1 1.00 8.7738606 1.2834607 S 1 1.00 3.9730763 2.9682392 S 1 1.00 1.8294222 1.2081584 S 1 1.00 0.8535432 -0.0228789 S 1 1.00 0.4020431 0.0060268 S 1 1.00 0.1904672 0.0852479 S 1 1.00 0.0904075 0.0238626 P 2 1.00 4.2335270 -0.0089796 1.3598327 0.0169486 P 1 1.00 0.5026752 -0.0127300 P 1 1.00 0.2043109 0.0127291 P 1 1.00 0.0858908 0.0069646 D 2 1.00 15.3639340 0.0072298 3.9275269 0.0022521 D 1 1.00 1.1824901 -0.0081411 D 1 1.00 0.3985299 0.0134364 D 1 1.00 0.1398822 0.0062003 F 2 1.00 2.2586461 -0.0009518 0.4740262 0.0022316 G 1 1.00 0.8087604 -0.0004005 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Al 0 S 7 1.00 4875.9816108 0.5248525 1839.4838989 0.8958282 715.5582316 2.9427043 286.4958622 5.9976464 117.8265577 7.7609764 49.6666399 2.8641690 21.4066429 -1.0464290 S 1 1.00 9.4098725 2.2627888 S 1 1.00 4.2071557 3.6026980 S 1 1.00 1.9077330 0.8061044 S 1 1.00 0.8747225 -0.1790388 S 1 1.00 0.4042979 0.1555884 S 1 1.00 0.1877731 0.1366505 S 1 1.00 0.0873510 0.0104116 P 2 1.00 10.9820947 0.0163880 3.3106913 -0.0029350 P 1 1.00 0.9840322 -0.0059291 P 1 1.00 0.2900384 0.0303071 P 1 1.00 0.0852498 0.0068614 D 3 1.00 21.5501974 0.0114463 5.9277503 0.0082803 1.8822054 -0.0133523 D 1 1.00 0.6586442 0.0135944 D 1 1.00 0.2385982 0.0185676 F 2 1.00 0.5382976 0.0072119 0.1976728 0.0039371 G 1 1.00 0.3262000 -0.0020989 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Si 0 S 7 1.00 5826.7657660 0.5677983 2173.1214409 1.0118069 839.4966509 3.2799844 335.2659622 6.7361713 138.1170978 8.6949143 58.5516054 3.2431556 25.4744274 -1.2520738 S 1 1.00 11.3418415 2.6706099 S 1 1.00 5.1513356 4.3474757 S 1 1.00 2.3788654 0.8729007 S 1 1.00 1.1130498 -0.3244603 S 1 1.00 0.5257427 0.2956979 S 1 1.00 0.2497578 0.1946885 S 1 1.00 0.1188768 0.0318632 P 2 1.00 8.7836931 0.0242245 2.6158248 -0.0153268 P 1 1.00 0.8266040 0.0061588 P 1 1.00 0.2711487 0.0428066 P 1 1.00 0.0900870 0.0015544 D 3 1.00 10.8892767 0.0240593 2.6605925 -0.0189904 0.8067528 0.0242108 D 1 1.00 0.2859848 0.0317147 D 1 1.00 0.1074329 0.0020599 F 2 1.00 0.8103816 0.0088216 0.1988529 0.0020248 G 1 1.00 0.4014900 -0.0016684 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** P 0 S 7 1.00 7402.6405628 0.6312551 2444.3806296 1.0410015 1031.0485275 3.5177235 387.5215861 7.8577024 159.3342518 9.3323916 72.5438912 3.5808385 29.2976155 -1.1039880 S 1 1.00 13.1685047 2.8706692 S 1 1.00 6.4235268 4.9937953 S 1 1.00 3.1479365 1.2003750 S 1 1.00 1.4941282 -0.4895877 S 1 1.00 0.6745215 0.3794973 S 1 1.00 0.3252877 0.3625040 S 1 1.00 0.1527285 0.0512179 P 2 1.00 10.6100703 0.0333958 3.3972489 -0.0239301 P 1 1.00 1.0821336 0.0194214 P 1 1.00 0.3436265 0.0184052 P 1 1.00 0.1090044 0.0008768 D 3 1.00 5.5575593 0.0066400 2.6033240 -0.0123559 1.2378589 0.0087029 D 1 1.00 0.5939646 0.0072180 D 1 1.00 0.2858732 -0.0025575 F 2 1.00 1.0262041 0.0104661 0.2959414 0.0038742 G 1 1.00 0.5510844 -0.0032181 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** S 0 S 7 1.00 7399.0303145 0.7227933 2710.1675859 1.3706745 1034.3279062 4.3217500 410.4645411 8.7624644 168.9762502 10.5289909 71.9687889 3.0836598 31.6172683 -1.5821203 S 1 1.00 14.2796836 4.4920092 S 1 1.00 6.6060948 5.6247567 S 1 1.00 3.1181477 0.2331133 S 1 1.00 1.4954039 -0.4527401 S 1 1.00 0.7254779 0.6731617 S 1 1.00 0.3544216 0.4015653 S 1 1.00 0.1735525 0.0610369 P 2 1.00 12.6998799 0.0457971 4.4295784 -0.0394968 P 1 1.00 1.5232889 0.0357338 P 1 1.00 0.5194667 -0.0040859 P 1 1.00 0.1766547 -0.0036880 D 3 1.00 16.8546461 0.0263236 5.0810461 -0.0190773 1.5102323 0.0213668 D 1 1.00 0.4451331 0.0219369 D 1 1.00 0.1308362 0.0016925 F 2 1.00 1.0809860 1.0 0.4161474 1.0 G 1 1.00 0.6707100 -0.0044361 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Cl 0 S 7 1.00 8044.2766240 0.8306605 2924.5123954 1.6146203 1110.8168739 5.0051398 439.9050761 9.9863273 181.1987287 11.3443970 77.4148302 2.6726629 34.1977273 -1.6043227 S 1 1.00 15.5648397 5.7539291 S 1 1.00 7.2707873 6.0638907 S 1 1.00 3.4711900 -0.3199326 S 1 1.00 1.6860808 -0.3947320 S 1 1.00 0.8293125 0.9334036 S 1 1.00 0.4110124 0.4864175 S 1 1.00 0.2042190 0.0781778 P 2 1.00 12.2564993 0.0563086 4.8922575 -0.0563007 P 1 1.00 1.9265460 0.0469222 P 1 1.00 0.7525989 -0.0071758 P 1 1.00 0.2932189 -0.0162325 D 3 1.00 28.4370504 -0.0265404 7.2772298 0.0134848 2.3111621 -0.0136452 D 1 1.00 0.8580943 -0.0131608 D 1 1.00 0.3376227 -0.0045372 F 2 1.00 1.2035685 1.0 0.4700000 1.0 G 1 1.00 0.7521100 -0.0026699 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Ar 0 S 7 1.00 9188.5309157 0.8877141 3279.0428273 1.8231585 1227.6297914 5.6127323 481.1823792 11.2156190 196.9697695 12.2962961 83.9606192 2.3552090 37.1435409 -1.5769042 S 1 1.00 16.9892190 7.1038677 S 1 1.00 8.0003093 6.4548370 S 1 1.00 3.8606959 -0.9952810 S 1 1.00 1.8996439 -0.1889378 S 1 1.00 0.9480149 1.2108212 S 1 1.00 0.4771798 0.5527940 S 1 1.00 0.2408781 0.0788216 P 2 1.00 14.10 0.0563086 5.63 -0.0563007 P 1 1.00 2.22 1.0 P 1 1.00 0.87 1.0 P 1 1.00 0.34 1.0 D 3 1.00 32.70 -0.0265404 8.37 0.0134848 2.66 -0.0136452 D 1 1.00 0.99 1.0 D 1 1.00 0.39 1.0 F 2 1.00 1.38 1.0 0.54 1.0 G 1 1.00 0.87 1.0 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** K 0 S 12 1.00 15600.4998000 0.6051572 6840.8316412 0.5813049 3055.5125810 2.2844173 1389.0430931 4.7624289 642.1465666 9.1248263 301.6119674 12.2016392 143.7961476 7.5846370 69.5181492 -0.9813327 34.0447209 0.1827059 16.8706410 8.6437278 8.4499772 5.8265076 4.2728448 -1.6665361 S 1 1.00 2.1786969 0.0049863 S 1 1.00 1.1188238 1.5636047 S 1 1.00 0.5779194 0.6232905 S 1 1.00 0.2998881 0.0075801 S 1 1.00 0.1561261 0.0132062 S 1 1.00 0.0814421 0.0115103 S 1 1.00 0.0425117 0.0015798 P 2 1.00 35.0867756 -0.0129960 8.2256301 0.0042675 P 1 1.00 1.9013059 -0.0148988 P 1 1.00 0.4358032 0.0356020 P 1 1.00 0.0996141 -0.0146255 D 2 1.00 4.3574288 0.0014449 1.4555147 -0.0021214 D 1 1.00 0.4793580 -0.0045251 D 1 1.00 0.1565521 0.0065329 D 1 1.00 0.0509859 0.0004860 F 3 1.00 2.2961175 -0.0019497 0.6766476 -0.0019950 0.1981564 0.0021994 G 1 1.00 0.2814606 -0.0007654 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Ca 0 S 12 1.00 17917.6370280 0.6831653 8061.4596925 0.3918308 3601.3424667 2.6391299 1620.0122645 4.3734240 778.4284854 9.5722795 357.7554238 13.1715185 172.7026048 8.9978572 84.9193850 -0.4545484 41.0281476 -0.4987409 20.1494249 9.2079374 10.2489427 7.2301219 5.0555149 -1.9039492 S 1 1.00 2.6223894 -0.1384725 S 1 1.00 1.3458864 2.1173709 S 1 1.00 0.6963381 0.6153236 S 1 1.00 0.3565069 -0.0138892 S 1 1.00 0.1853829 0.0025927 S 1 1.00 0.0975465 0.0548225 S 1 1.00 0.0508517 0.0078906 P 2 1.00 12.5452782 -0.0060069 3.5025409 -0.0066064 P 1 1.00 1.0011018 0.0257326 P 1 1.00 0.2902721 -0.0017144 P 1 1.00 0.0845726 0.0173409 D 2 1.00 9.5006987 0.0012657 3.0210015 0.0029405 D 1 1.00 0.9763668 -0.0070814 D 1 1.00 0.3186918 0.0032026 D 1 1.00 0.1043687 0.0052962 F 3 1.00 2.4531931 -0.0083306 0.7229365 -0.0006437 0.2117121 0.0021253 G 1 1.00 0.9854875 -0.0019534 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Sc 0 S 12 1.00 98612.7465040 0.2881537 7210.3125501 3.0971477 4075.8639445 -3.0468547 2501.5115273 7.8667177 846.2830005 10.7908312 497.8135157 6.5247306 298.0167777 11.8190682 162.6523616 5.8011585 59.6033884 -1.9154412 35.0608157 2.5873650 20.6240087 8.5944447 12.1317695 6.9837735 S 1 1.00 4.4902120 -2.2231724 S 1 1.00 2.4506794 1.0865928 S 1 1.00 1.4817371 1.7596148 S 1 1.00 0.8376001 0.8693169 S 1 1.00 0.1765263 0.0611055 S 1 1.00 0.0997872 0.0229913 S 1 1.00 0.0606353 0.0108648 P 1 1.00 10.8099871 -0.0162612 P 1 1.00 3.2058514 0.0095104 P 1 1.00 0.9739254 0.0216819 P 1 1.00 0.3002684 0.0008927 P 1 1.00 0.0930355 0.0237489 D 1 1.00 15.0102726 0.0001270 D 1 1.00 4.2489449 0.0007224 D 1 1.00 1.2496854 0.0012863 D 1 1.00 0.3763665 0.0004464 D 1 1.00 0.1142632 -0.0000425 F 2 1.00 3.3095160 -0.0030594 1.7054297 -0.0127954 F 1 1.00 0.8769316 0.0067473 G 1 1.00 5.4407205 0.0317423 G 1 1.00 1.7246112 0.0352184 G 1 1.00 0.5581653 0.0120819 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Ti 0 S 12 1.00 19204.6235570 0.9150506 8781.0703955 0.4699773 4148.7833952 3.0298523 1906.8876382 5.4371020 908.9650422 11.0298634 431.5745483 14.8132612 211.1642070 10.3626783 102.2548133 -0.5837071 50.7017530 -0.6326340 25.0892871 11.5043968 12.7562921 8.4908452 6.3986226 -3.0065313 S 1 1.00 3.2036391 0.4229386 S 1 1.00 1.6645345 2.7911389 S 1 1.00 0.8426907 0.7010768 S 1 1.00 0.4321995 0.0393570 S 1 1.00 0.2216023 0.0613957 S 1 1.00 0.1143336 0.0464437 S 1 1.00 0.0588697 0.0053964 P 1 1.00 16.7078840 -0.0072975 P 1 1.00 4.4154511 -0.0061159 P 1 1.00 1.2395226 0.0288908 P 1 1.00 0.3614638 -0.0035596 P 1 1.00 0.1067894 0.0242905 D 1 1.00 10.7607651 0.0008272 D 1 1.00 3.6392680 -0.0053072 D 1 1.00 1.3695124 -0.0115937 D 1 1.00 0.5931772 -0.0046652 D 1 1.00 0.2569230 0.0075375 F 2 1.00 3.1724794 -0.0155587 1.1137039 -0.0010250 F 1 1.00 0.3885240 0.0064951 G 1 1.00 6.9650158 -0.0719791 G 1 1.00 2.1773896 -0.0829719 G 1 1.00 0.6876369 -0.0250650 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** V 0 S 12 1.00 11942.0842430 2.3430425 2430.7110193 8.8888994 841.0764301 14.7776882 494.7508273 7.1901959 291.0298903 13.5563769 171.1940483 2.2742542 59.2366916 -2.0798226 34.8451117 7.1058855 20.4971240 11.0294860 12.0571314 4.4034789 7.0924300 -2.8965426 4.1720176 -0.6430604 S 1 1.00 2.4541279 2.6822253 S 1 1.00 1.4436046 1.6657641 S 1 1.00 0.8491792 0.5747589 S 1 1.00 0.2938336 0.0898967 S 1 1.00 0.1728433 0.0335229 S 1 1.00 0.1016725 0.0338678 S 1 1.00 0.0598074 0.0024470 P 1 1.00 16.7130979 -0.0067910 P 1 1.00 4.7454037 -0.0065330 P 1 1.00 1.3889998 0.0295173 P 1 1.00 0.4142440 -0.0035054 P 1 1.00 0.1243234 0.0236494 D 1 1.00 7.7143225 0.0046868 D 1 1.00 3.1170731 0.0011054 D 1 1.00 1.2767950 -0.0036313 D 1 1.00 0.5273386 0.0020859 D 1 1.00 0.2184050 0.0056681 F 2 1.00 3.1309344 -0.0188627 1.0419780 0.0031524 F 1 1.00 0.3559044 0.0055024 G 1 1.00 8.7130110 0.0338121 G 1 1.00 2.7493872 0.0411332 G 1 1.00 0.8775089 0.0133622 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Cr 0 S 12 1.00 22068.3284240 1.2311186 10310.8895880 -0.1803545 5874.1996884 3.0996748 3056.7316460 3.3857089 1578.4919380 8.9414617 809.3861699 12.2195628 438.3568734 15.0612186 220.5886040 9.9023470 115.7826755 -2.5664082 50.5886272 2.0386762 26.0501639 15.6667257 13.2120964 5.6715887 S 1 1.00 7.0565191 -4.1324257 S 1 1.00 3.2438287 2.5134865 S 1 1.00 1.6625711 2.9303082 S 1 1.00 0.7341156 0.4812524 S 1 1.00 0.3736963 0.0398902 S 1 1.00 0.1924875 0.0948590 S 1 1.00 0.0837506 0.0209393 P 1 1.00 19.1759031 -0.0162825 P 1 1.00 4.7052443 0.0058134 P 1 1.00 1.2925721 0.0328032 P 1 1.00 0.3825208 -0.0085505 P 1 1.00 0.1161954 0.0104898 D 1 1.00 31.2759498 -0.0008406 D 1 1.00 7.1528914 -0.0242658 D 1 1.00 1.8136115 -0.0434567 D 1 1.00 0.4919052 -0.0034061 D 1 1.00 0.1365942 0.0036109 F 2 1.00 2.8679160 -0.0195047 0.5851052 0.0115724 F 1 1.00 0.1339202 0.0014336 G 1 1.00 12.4142739 0.0193619 G 1 1.00 4.4448953 0.0312836 G 1 1.00 1.6427198 0.0145788 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Mn 0 S 12 1.00 17733.2246460 2.0292530 3609.4490442 7.9031521 1299.6563311 12.7657954 749.4399737 10.3339893 440.8470310 14.0664479 254.2121170 8.7966524 89.7307132 -2.0086132 52.7827710 2.3261543 31.6727660 13.1659295 17.9040623 10.1098077 10.7434900 -2.4278177 6.3196998 -2.1609521 S 1 1.00 3.7921915 2.0643421 S 1 1.00 2.2307008 3.3646654 S 1 1.00 1.2609763 1.1171104 S 1 1.00 0.7417507 0.2966517 S 1 1.00 0.2670826 0.0932427 S 1 1.00 0.1540118 0.0256140 S 1 1.00 0.0905952 0.0345786 P 1 1.00 2.7199275 -0.0169210 P 1 1.00 1.1743733 0.0478257 P 1 1.00 0.5068762 -0.0275246 P 1 1.00 0.2187287 0.0104273 P 1 1.00 0.0943798 0.0149334 D 1 1.00 11.5225001 -0.0037389 D 1 1.00 3.7793049 0.0204126 D 1 1.00 1.2528632 -0.0153393 D 1 1.00 0.4180182 0.0027280 D 1 1.00 0.1397732 0.0059124 F 2 1.00 6.9646522 -0.0024120 2.4170922 -0.0049219 F 1 1.00 0.8415789 0.0029075 G 1 1.00 5.9366152 0.0015904 G 1 1.00 1.4312160 -0.0012821 G 1 1.00 0.3465192 0.0000505 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Fe 0 S 12 1.00 22231.1675350 1.5463792 10088.6252560 0.5616730 4961.4420234 4.8306560 2333.9778892 7.2162778 1195.0581566 13.7667481 605.7548994 17.3953035 312.9849847 13.5974545 146.2270422 -0.1052884 73.1574429 -1.5186939 37.1905224 16.4954218 18.7270618 11.2685887 9.8648356 -5.1127291 S 1 1.00 4.9921254 1.3183030 S 1 1.00 2.5312760 4.6550254 S 1 1.00 1.2321766 1.3101855 S 1 1.00 0.6265715 0.1513152 S 1 1.00 0.3212932 0.0845107 S 1 1.00 0.1627967 0.0694777 S 1 1.00 0.0808724 0.0157801 P 1 1.00 19.0489263 -0.0062879 P 1 1.00 5.1364325 -0.0049488 P 1 1.00 1.3971534 0.0270354 P 1 1.00 0.3820476 -0.0123603 P 1 1.00 0.1046543 0.0199595 D 1 1.00 13.4494385 -0.0256685 D 1 1.00 4.6650265 -0.0262829 D 1 1.00 1.5953692 -0.0486537 D 1 1.00 0.5410331 -0.0025964 D 1 1.00 0.1829694 0.0085806 F 2 1.00 4.4300720 -0.0066965 0.6208564 0.0038112 F 1 1.00 0.0884909 -0.0000953 G 1 1.00 11.9744409 -0.0555001 G 1 1.00 3.6312678 -0.0560530 G 1 1.00 1.0943052 -0.0150572 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Co 0 S 12 1.00 22984.7412470 1.8791745 11624.1099270 -0.1009719 5640.3127898 5.4867635 2645.0376429 6.3829372 1371.0418944 15.3176605 651.5910470 19.3841517 339.5908122 13.7760601 160.5957974 0.4301535 80.4014754 -2.4807282 42.1316835 17.1669735 21.1733240 12.7549558 10.6983797 -5.3364495 S 1 1.00 5.3718887 1.8124877 S 1 1.00 2.7108298 4.9363750 S 1 1.00 1.3406445 1.4812423 S 1 1.00 0.6844781 0.3053361 S 1 1.00 0.3500673 0.1431234 S 1 1.00 0.1771067 0.0358756 S 1 1.00 0.0899548 0.0006055 P 1 1.00 2.4895098 -0.0477884 P 1 1.00 1.1178371 0.0779946 P 1 1.00 0.5057605 -0.0161107 P 1 1.00 0.2298817 -0.0180766 P 1 1.00 0.1046479 0.0010136 D 1 1.00 39.1009947 0.0120719 D 1 1.00 13.4136581 -0.0618794 D 1 1.00 4.5931057 -0.1016032 D 1 1.00 1.5710363 -0.0720917 D 1 1.00 0.5371633 0.0069216 F 2 1.00 6.3589028 -0.0139407 1.8418252 -0.0015213 F 1 1.00 0.5359683 0.0085099 G 1 1.00 18.1954609 0.0650677 G 1 1.00 6.0833764 0.0994221 G 1 1.00 2.0211729 0.0493786 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Ni 0 S 12 1.00 22563.9787840 2.3471633 4592.7085051 9.4929055 1589.1724040 16.2456582 934.8072702 11.2020312 549.8866141 16.9261542 323.4627051 10.1481287 111.9248052 -2.8026798 65.8381188 4.5460584 38.7283041 16.3485067 22.7813547 10.6984945 13.4007965 -3.9670080 7.8828213 -1.7808478 S 1 1.00 4.6369536 3.6269036 S 1 1.00 2.7276197 4.3527387 S 1 1.00 1.6044821 1.1235414 S 1 1.00 0.9438130 0.6940712 S 1 1.00 0.5551841 -0.1256659 S 1 1.00 0.3265789 0.2262361 S 1 1.00 0.1130031 0.0396414 P 1 1.00 3.1875428 -0.0135476 P 1 1.00 1.2896458 0.0487879 P 1 1.00 0.5289442 -0.0368103 P 1 1.00 0.2187477 0.0141467 P 1 1.00 0.0907155 0.0114606 D 1 1.00 9.7032658 0.0023627 D 1 1.00 3.9764688 0.0179281 D 1 1.00 1.6295856 -0.0173793 D 1 1.00 0.6723272 0.0048241 D 1 1.00 0.2785147 0.0118576 F 2 1.00 2.2394071 -0.0066692 0.6523378 0.0083570 F 1 1.00 0.1910373 0.0000690 G 1 1.00 15.9627506 0.0567298 G 1 1.00 5.1321451 0.0600436 G 1 1.00 1.6619205 0.0201898 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Cu 0 S 12 1.00 22760.1575320 2.0757355 7272.8802874 5.0748858 2725.0817134 12.1893535 1480.3337422 10.7340332 870.7845298 16.9779033 533.0245964 14.5404854 313.5438715 8.6537292 112.8979167 -4.1810761 66.4105374 8.1507841 39.0650209 16.8724469 22.9794234 9.7250596 13.5173075 -5.7359384 S 1 1.00 4.3193796 4.8879037 S 1 1.00 2.5408114 3.6509306 S 1 1.00 1.5552814 0.9780872 S 1 1.00 0.9148714 0.6622433 S 1 1.00 0.3294183 0.1696094 S 1 1.00 0.1139855 0.0204929 S 1 1.00 0.0670503 -0.0018056 P 1 1.00 10.4327236 0.0125183 P 1 1.00 4.0251086 -0.0626251 P 1 1.00 1.5534382 0.0553108 P 1 1.00 0.5996423 0.0049618 P 1 1.00 0.2314823 -0.0265968 D 2 1.00 19.6140080 -0.0211366 7.2975860 0.0263009 D 1 1.00 2.7500946 -0.0031456 D 1 1.00 1.0444408 -0.0146906 D 1 1.00 0.3976934 0.0008400 F 1 1.00 5.8169042 -0.0043051 F 1 1.00 0.7156542 0.0031524 F 1 1.00 0.0892019 -0.0001229 G 1 1.00 15.3794722 0.0065104 G 1 1.00 4.2631148 0.0047914 G 1 1.00 1.1926492 -0.0006660 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Zn 0 S 12 1.00 30551.9544690 2.1427401 6218.5939138 8.8047088 2151.7624792 16.0008682 1265.7425993 11.2584053 744.5544493 19.5302706 437.9731932 13.5622422 257.6312829 3.0481957 151.5478092 -2.5872090 52.4386854 17.8287839 30.8462846 14.3096651 10.6734543 -5.5459298 6.2785024 4.7543194 S 1 1.00 3.6932366 4.7018703 S 1 1.00 2.1724920 3.0337446 S 1 1.00 1.2779365 0.4322469 S 1 1.00 0.7517273 0.3677663 S 1 1.00 0.2601132 0.1189962 S 1 1.00 0.1530078 0.0319696 S 1 1.00 0.0900046 0.0110124 P 1 1.00 3.2312922 -0.0273613 P 1 1.00 1.3537231 0.0327360 P 1 1.00 0.5635201 -0.0173812 P 1 1.00 0.2336862 0.0156617 P 1 1.00 0.0967846 0.0066581 D 1 1.00 15.2191565 -0.0039712 D 1 1.00 5.1494048 0.0267318 D 1 1.00 1.7418300 -0.0226252 D 1 1.00 0.5890930 0.0091283 D 1 1.00 0.1992225 0.0094735 F 2 1.00 6.3320732 0.0043183 2.2893036 -0.0028012 F 1 1.00 0.8347658 0.0013646 G 1 1.00 13.7400089 0.0011933 G 1 1.00 3.3877103 0.0005860 G 1 1.00 0.8352674 -0.0004519 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Ga 0 S 12 1.00 22118.8686370 3.6312148 11563.1894470 -1.1372003 6066.9073717 8.7100393 3064.1629886 7.9912451 1582.3294729 20.7576561 785.5319670 22.0229881 420.5746558 15.8971216 218.3678189 -1.8721945 107.8151898 -0.1109626 51.4202463 24.3297099 27.1061684 10.8281431 13.4767963 -7.2300603 S 1 1.00 6.6121251 5.6014149 S 1 1.00 3.3168950 6.9420357 S 1 1.00 1.5368355 1.3608401 S 1 1.00 0.8029702 0.1002162 S 1 1.00 0.3746460 0.2175493 S 1 1.00 0.1924527 0.0867454 S 1 1.00 0.0894794 0.0132891 P 2 1.00 6.4816513 1.0 1.9990599 1.0 P 1 1.00 0.6508461 0.0110696 P 1 1.00 0.2192172 0.0461054 P 1 1.00 0.0746963 0.0015543 D 3 1.00 23.3115125 -0.0026250 6.5778878 0.0200621 1.8734606 -0.0169174 D 1 1.00 0.5365944 0.0187423 D 1 1.00 0.1539803 0.0052865 F 2 1.00 2.0365377 -0.0012599 0.5063106 0.0032855 F 1 1.00 0.1257500 0.0008062 G 1 1.00 0.9825567 -0.0007256 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Ge 0 S 12 1.00 28796.4428680 2.8646544 14646.9616880 -0.4061824 7471.7899835 7.2992336 3895.3057027 7.0744512 2011.5304056 18.8178893 1021.2184280 22.5492061 530.7010175 21.3994917 255.3655914 1.6377927 131.8672763 -3.2635898 62.5282421 21.6195717 33.3202533 17.5304788 16.2383651 -7.4182512 S 1 1.00 7.8587116 3.4606933 S 1 1.00 4.2116039 8.7192549 S 1 1.00 2.0601257 2.3311726 S 1 1.00 1.0018843 -0.0201682 S 1 1.00 0.4972238 0.3303515 S 1 1.00 0.2356806 0.1861312 S 1 1.00 0.1116319 0.0254341 P 2 1.00 7.6822072 1.0 2.4152641 1.0 P 1 1.00 0.7834626 0.0166683 P 1 1.00 0.2590749 0.0404441 P 1 1.00 0.0862290 0.0021630 D 3 1.00 6.0738920 -0.0201057 1.9956548 0.0227678 0.7038653 -0.0238263 D 1 1.00 0.2596990 -0.0153831 D 1 1.00 0.0973145 -0.0006119 F 2 1.00 2.4274828 -0.0023660 0.7006729 0.0061731 F 1 1.00 0.2019000 0.0012003 G 1 1.00 0.8994605 -0.0024009 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** As 0 S 12 1.00 26349.9022630 3.0537145 9117.6127284 5.5690714 3154.8831200 22.1466660 1091.6549976 35.2107294 642.1499806 6.7189378 377.7352721 16.8044997 222.1972126 -7.5350959 76.8848444 13.2913279 45.2263778 23.1205976 26.6037509 3.5902044 15.6492648 -7.8992726 9.2054496 3.3276883 S 1 1.00 5.4149702 8.1289430 S 1 1.00 3.1852765 4.6135976 S 1 1.00 1.8736920 0.5288351 S 1 1.00 0.6483363 0.1749183 S 1 1.00 0.3813743 0.3997195 S 1 1.00 0.2243378 0.1053646 S 1 1.00 0.1319634 0.0371426 P 2 1.00 7.2637315 0.0100015 2.4151705 -0.0279590 P 1 1.00 0.8192826 0.0291851 P 1 1.00 0.2813347 0.0246331 P 1 1.00 0.0970052 0.0001270 D 3 1.00 22.8613405 -0.0028615 7.4219103 0.0114491 2.4809102 -0.0120303 D 1 1.00 0.8443001 0.0114339 D 1 1.00 0.2890752 -0.0069375 F 2 1.00 2.8008427 -0.0029300 0.9558538 0.0064388 F 1 1.00 0.3262074 0.0025260 G 1 1.00 0.8920726 -0.0029234 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Se 0 S 12 1.00 182587.1093200 0.7871683 20799.6860920 2.8434576 10963.6341210 4.8057763 3793.6448116 18.7809406 1539.6773146 26.6954015 836.2676977 20.3863962 491.9221613 15.1527499 176.2716372 -3.8835832 100.1266273 5.9543421 58.8980144 26.3213790 33.4555214 11.6714825 19.0063819 -8.6271219 S 1 1.00 7.0518801 8.2612206 S 1 1.00 4.1481646 7.5205447 S 1 1.00 2.3920173 0.9466243 S 1 1.00 0.8443241 0.0226109 S 1 1.00 0.4966612 0.6347290 S 1 1.00 0.2821158 0.2060473 S 1 1.00 0.1602725 0.0603877 P 2 1.00 8.7516826 0.0107828 2.8944407 -0.0295335 P 1 1.00 0.9766426 0.0340864 P 1 1.00 0.3335879 0.0121968 P 1 1.00 0.1144109 0.0021419 D 3 1.00 7.8807486 -0.0168739 2.6611416 0.0192822 0.9250344 -0.0220267 D 1 1.00 0.3273259 -0.0087679 D 1 1.00 0.1165229 -0.0001791 F 2 1.00 3.0536409 -0.0031967 0.8481417 0.0110377 F 1 1.00 0.2355400 0.0016419 G 1 1.00 0.9616190 -0.0038648 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Br 0 S 12 1.00 181929.6907400 0.9703820 21782.5062350 3.1341819 7843.2391724 11.0443801 2608.0271777 24.6916778 1564.9696465 12.3123948 920.5703545 24.6284398 552.3963380 16.2668646 191.1405907 -3.1865943 108.0484426 5.1797612 64.8354183 25.8419691 38.1384803 15.5771030 22.4343995 -9.1953776 S 1 1.00 13.1967052 -1.3048405 S 1 1.00 7.9187991 8.5738870 S 1 1.00 4.6581170 9.2928352 S 1 1.00 2.6331523 0.5617368 S 1 1.00 0.5577180 0.8600521 S 1 1.00 0.3152683 0.2596004 S 1 1.00 0.1854519 0.0721463 P 2 1.00 8.4481854 0.0134690 3.0812881 -0.0389777 P 1 1.00 1.1536778 0.0500453 P 1 1.00 0.4389478 -0.0087970 P 1 1.00 0.1679158 0.0062473 D 3 1.00 8.7933629 -0.0194411 3.5598266 0.0201204 1.4866514 -0.0158267 D 1 1.00 0.6328484 -0.0103896 D 1 1.00 0.2711415 -0.0137988 F 2 1.00 3.4681858 -0.0029576 0.8708007 0.0124094 F 1 1.00 0.2186427 0.0004936 G 1 1.00 1.1078575 -0.0027251 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Kr 0 S 12 1.00 25124.7655573 5.4122684 5113.9351604 23.8184381 3008.1970688 -8.4029924 1769.5276379 45.6087554 612.2932660 36.4135060 360.1724993 -9.8041476 211.8661701 2.6373869 124.6271554 -0.1448996 73.3100894 27.9730114 43.1235808 18.4639348 25.3668115 -8.3616758 14.9216534 -3.2585745 S 1 1.00 8.7774429 9.6168737 S 1 1.00 5.1632016 10.6493759 S 1 1.00 3.0371773 0.1799607 S 1 1.00 1.0509263 0.0519737 S 1 1.00 0.6181920 1.0828540 S 1 1.00 0.3636423 0.2804390 S 1 1.00 0.2139072 0.1074628 P 2 1.00 9.72 0.0134690 3.54 -0.0389777 P 1 1.00 1.33 1.0 P 1 1.00 0.50 1.0 P 1 1.00 0.19 1.0 D 3 1.00 10.11 -0.0194411 4.09 0.0201204 1.71 -0.0158267 D 1 1.00 0.73 1.0 D 1 1.00 0.31 1.0 F 2 1.00 3.99 -0.0029576 1.00 0.0124094 F 1 1.00 0.25 1.0 G 1 1.00 1.27 1.0 ! K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs; Chem. Phys. Lett. 240, 283 (1995). **** Rb 0 S 4 1.00 14.8277116 0.0608401 8.7221830 -0.4741652 5.1306958 1.5852121 3.0180562 -1.8427056 S 1 1.00 1.7753272 -0.7055656 S 1 1.00 1.0443101 1.0825966 S 1 1.00 0.6143000 0.9039138 S 1 1.00 0.3613529 0.2340875 S 1 1.00 0.0735504 0.0190446 S 1 1.00 0.0432649 -0.0010159 S 1 1.00 0.0254499 0.0007439 P 2 1.00 3.0726016 0.0090140 1.1369353 -0.0358530 P 1 1.00 0.4569368 0.0387502 P 1 1.00 0.1936542 0.0104052 P 1 1.00 0.0835914 -0.0155420 D 2 1.00 1.3411819 0.0009034 0.4379095 -0.0071483 D 1 1.00 0.1567271 0.0054534 D 1 1.00 0.0595258 0.0020127 D 1 1.00 0.0230791 -0.0000857 F 3 1.00 0.8445587 -0.0026174 0.3153454 -0.0002409 0.1184513 0.0017392 G 1 1.00 0.1808175 -0.0005805 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Sr 0 S 4 1.00 31.8879343 0.0098846 9.4301300 -0.4292237 5.6307588 1.8718426 3.3787864 -2.2401775 S 1 1.00 1.9875213 -1.0459798 S 1 1.00 1.1926297 1.5872570 S 1 1.00 0.6877236 1.0628047 S 1 1.00 0.4045433 0.1207048 S 1 1.00 0.1399804 -0.0014185 S 1 1.00 0.0823414 0.0523519 S 1 1.00 0.0416009 0.0055320 P 2 1.00 1.2481443 -0.0208349 0.6134265 0.0441633 P 1 1.00 0.2972469 -0.0117882 P 1 1.00 0.1428327 0.0034458 P 1 1.00 0.0684432 0.0121751 D 2 1.00 6.8818940 -0.0017912 2.2949967 0.0041742 D 1 1.00 0.7554207 -0.0072096 D 1 1.00 0.2467349 0.0030798 D 1 1.00 0.0803815 0.0033670 F 3 1.00 1.1408701 -0.0079217 0.3641675 0.0018987 0.1173184 0.0014617 G 1 1.00 0.5831166 -0.0019680 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Y 0 S 4 1.00 18.4228114 0.0772748 10.8369476 -0.6623447 6.3746749 2.2907103 3.7498086 -2.6367675 S 1 1.00 2.2278274 -1.2630679 S 1 1.00 1.3104867 2.1090354 S 1 1.00 0.7632421 1.0378195 S 1 1.00 0.4489659 0.0761421 S 1 1.00 0.1569050 0.0391803 S 1 1.00 0.0922971 0.0750974 S 1 1.00 0.0537548 0.0067681 P 1 1.00 1.9203007 -0.0189987 P 1 1.00 0.7990992 0.0569819 P 1 1.00 0.3478309 -0.0332631 P 1 1.00 0.1557017 0.0293924 P 1 1.00 0.0703636 0.0078524 D 1 1.00 5.7534743 -0.0019703 D 1 1.00 1.5794103 0.0085600 D 1 1.00 0.5341157 0.0058071 D 1 1.00 0.2098183 -0.0109252 D 1 1.00 0.0871171 -0.0012422 F 2 1.00 1.4562045 -0.0211924 0.4296594 0.0072121 F 1 1.00 0.1278076 0.0057355 G 1 1.00 1.2949792 -0.0069217 G 1 1.00 0.3816201 -0.0034052 G 1 1.00 0.1117575 -0.0001238 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Zr 0 S 4 1.00 31.9496472 0.0195674 11.3910710 -0.5829896 6.7006298 2.5436590 3.9415468 -3.3335860 S 1 1.00 2.2841235 -1.1025801 S 1 1.00 1.3981576 2.4449632 S 1 1.00 0.8224456 0.9442535 S 1 1.00 0.4580096 0.2849803 S 1 1.00 0.1716120 0.0927324 S 1 1.00 0.0984717 0.0408062 S 1 1.00 0.0579245 0.0061353 P 1 1.00 4.1403511 0.0046965 P 1 1.00 1.8165899 -0.0261014 P 1 1.00 0.7885726 0.0484164 P 1 1.00 0.3401489 -0.0181762 P 1 1.00 0.1464135 0.0222905 D 1 1.00 2.3340737 0.0057914 D 1 1.00 1.0436609 -0.0117083 D 1 1.00 0.4601097 -0.0029746 D 1 1.00 0.2011495 -0.0048693 D 1 1.00 0.0876937 0.0011630 F 2 1.00 1.3813732 -0.0193482 0.4572625 0.0096168 F 1 1.00 0.1536990 0.0035806 G 1 1.00 1.7041213 0.0409467 G 1 1.00 0.6942669 0.0321446 G 1 1.00 0.2810797 0.0088093 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Nb 0 S 4 1.00 23.6097510 0.0912480 12.9971517 -0.8368562 7.6453831 2.7528925 4.2087782 -3.5380896 S 1 1.00 2.5422363 -1.1550316 S 1 1.00 1.5561536 2.3966300 S 1 1.00 0.9153844 1.2961509 S 1 1.00 0.4653603 0.4380934 S 1 1.00 0.2045671 0.1218763 S 1 1.00 0.1112405 0.0160331 S 1 1.00 0.0687820 0.0028044 P 1 1.00 5.9462204 0.0130780 P 1 1.00 2.0624858 -0.0372894 P 1 1.00 0.7053392 0.0384440 P 1 1.00 0.2391997 0.0099773 P 1 1.00 0.0808938 0.0003522 D 1 1.00 2.7449282 0.0046132 D 1 1.00 1.1660024 -0.0368833 D 1 1.00 0.4883430 -0.0006567 D 1 1.00 0.2028178 -0.0019691 D 1 1.00 0.0840000 -0.0001161 F 2 1.00 1.3761326 -0.0164750 0.6115734 0.0087170 F 1 1.00 0.2755593 0.0013529 G 1 1.00 1.8119518 0.0174156 G 1 1.00 0.6678930 0.0089653 G 1 1.00 0.2446494 0.0024517 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Mo 0 S 4 1.00 22.6901662 0.1949917 13.6509970 -1.4097522 8.3560478 3.9693529 4.9153221 -3.9889833 S 1 1.00 3.0020634 -1.8916027 S 1 1.00 1.7008034 2.8537224 S 1 1.00 1.0004726 1.3330890 S 1 1.00 0.5585539 0.5294105 S 1 1.00 0.2467601 0.1825446 S 1 1.00 0.1197869 0.0350951 S 1 1.00 0.0704629 0.0030547 P 1 1.00 1.7973997 -0.0280976 P 1 1.00 0.8392010 0.0586922 P 1 1.00 0.3863176 -0.0142975 P 1 1.00 0.1763512 0.0101649 P 1 1.00 0.0802794 0.0001163 D 1 1.00 2.5392437 0.0080985 D 1 1.00 1.1855659 -0.0103385 D 1 1.00 0.5457631 -0.0056162 D 1 1.00 0.2491370 -0.0102279 D 1 1.00 0.1134133 -0.0016306 F 2 1.00 1.7005722 -0.0210507 0.7055475 0.0101358 F 1 1.00 0.2986974 0.0029125 G 1 1.00 2.0378148 0.0090181 G 1 1.00 0.7511470 0.0014579 G 1 1.00 0.2751454 0.0008835 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Tc 0 S 4 1.00 24.8047177 0.1969662 14.8842890 -1.3943496 8.7554639 4.4802534 5.2537931 -4.9671050 S 1 1.00 3.0753955 -1.8426465 S 1 1.00 1.7821012 3.4225978 S 1 1.00 1.0482948 1.2785008 S 1 1.00 0.5837533 0.6932854 S 1 1.00 0.2253937 0.1894790 S 1 1.00 0.1255127 0.0020034 S 1 1.00 0.0738310 0.0098414 P 1 1.00 7.6664708 0.0114058 P 1 1.00 2.6591660 -0.0353321 P 1 1.00 0.9093949 0.0508359 P 1 1.00 0.3084006 -0.0059814 P 1 1.00 0.1042965 0.0023174 D 1 1.00 5.6542827 -0.0077142 D 1 1.00 2.3987947 0.0119366 D 1 1.00 1.0009673 0.0293466 D 1 1.00 0.4136089 0.0093865 D 1 1.00 0.1703531 0.0019693 F 2 1.00 1.5866517 -0.0186055 0.6286164 0.0125267 F 1 1.00 0.2618564 -0.0001327 G 1 1.00 2.2280694 0.0331682 G 1 1.00 0.8126598 0.0129781 G 1 1.00 0.2951546 0.0029686 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Ru 0 S 4 1.00 26.6762856 0.2165048 15.6919322 -1.6924857 9.5102427 5.1491315 5.5942603 -5.8321471 S 1 1.00 3.2101693 -1.6589959 S 1 1.00 1.8788006 3.7136026 S 1 1.00 1.1051768 1.5250798 S 1 1.00 0.5884287 0.7380653 S 1 1.00 0.2485272 0.1692541 S 1 1.00 0.1323232 0.0214899 S 1 1.00 0.0778372 0.0047811 P 1 1.00 8.7134989 0.0113560 P 1 1.00 2.8784139 -0.0343923 P 1 1.00 0.9374995 0.0488087 P 1 1.00 0.3027920 -0.0027843 P 1 1.00 0.0975236 -0.0016201 D 1 1.00 2.2115508 0.0078913 D 1 1.00 1.0869127 -0.0041759 D 1 1.00 0.5266832 0.0029830 D 1 1.00 0.2530812 -0.0066125 D 1 1.00 0.1212725 -0.0003084 F 2 1.00 1.7397365 -0.0181947 0.7482841 0.0122301 F 1 1.00 0.3542304 -0.0007698 G 1 1.00 2.5071456 0.0729714 G 1 1.00 0.9241443 0.0347206 G 1 1.00 0.3385144 0.0042387 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Rh 0 S 4 1.00 29.3101190 0.2308387 17.2412460 -1.6855742 10.1419091 5.4619560 5.9658287 -6.5704893 S 1 1.00 3.3723789 -1.5692224 S 1 1.00 1.9837523 4.1042386 S 1 1.00 1.1496062 1.6157725 S 1 1.00 0.6728683 0.7715724 S 1 1.00 0.3958049 0.1915225 S 1 1.00 0.2282225 0.1354333 S 1 1.00 0.0907871 0.0031274 P 1 1.00 4.4734721 -0.0001018 P 1 1.00 2.1985809 -0.0346250 P 1 1.00 1.0653622 0.0806528 P 1 1.00 0.5119266 -0.0171196 P 1 1.00 0.2453071 -0.0152897 D 1 1.00 6.5749622 0.0235711 D 1 1.00 2.8104159 -0.0567584 D 1 1.00 1.2629928 -0.0593122 D 1 1.00 0.5856334 0.0099826 D 1 1.00 0.2744598 0.0050638 F 2 1.00 1.7971363 -0.0240558 0.7726280 0.0164170 F 1 1.00 0.3300935 0.0041275 G 1 1.00 7.0667397 0.0081334 G 1 1.00 2.4807901 0.0572796 G 1 1.00 0.8654422 0.0167799 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Pd 0 S 4 1.00 51.0211803 0.0538811 17.6543867 -1.3608599 10.3849330 5.9322863 6.2315704 -7.8659686 S 1 1.00 3.6656295 -1.3215872 S 1 1.00 2.1995933 4.1735311 S 1 1.00 1.2683839 2.2689133 S 1 1.00 0.7461081 0.6712480 S 1 1.00 0.4477087 0.3367069 S 1 1.00 0.2581689 0.0896295 S 1 1.00 0.1518640 0.0380638 P 1 1.00 5.6999676 0.0141426 P 1 1.00 2.5155374 -0.0569343 P 1 1.00 1.1229524 0.0732647 P 1 1.00 0.5047808 -0.0021359 P 1 1.00 0.2274325 -0.0233875 D 1 1.00 3.8006002 0.0012299 D 1 1.00 1.5882692 -0.0485992 D 1 1.00 0.6550157 -0.0041355 D 1 1.00 0.2680210 0.0031650 D 1 1.00 0.1093843 -0.0006315 F 2 1.00 2.0106185 -0.0150205 0.8268460 0.0105330 F 1 1.00 0.3451253 0.0027275 G 1 1.00 7.5375072 0.0047006 G 1 1.00 2.7664349 0.0340131 G 1 1.00 1.0133462 0.0097463 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Ag 0 S 4 1.00 33.0003921 0.2038586 19.4119948 -1.6877257 11.0829946 6.6111686 6.5194084 -9.3277547 S 1 1.00 3.7221609 -0.4582552 S 1 1.00 2.2558505 4.4241274 S 1 1.00 1.3269709 2.3916529 S 1 1.00 0.7982463 0.7922029 S 1 1.00 0.3973142 0.3672976 S 1 1.00 0.1459674 0.0505674 S 1 1.00 0.0619668 0.0003115 P 1 1.00 8.6302966 0.0181446 P 1 1.00 2.6201449 -0.0579345 P 1 1.00 0.8433914 0.0710520 P 1 1.00 0.2816572 -0.0287439 P 1 1.00 0.0952523 -0.0047699 D 1 1.00 7.2207512 -0.0100289 D 1 1.00 3.2511233 0.0337244 D 1 1.00 1.4866000 -0.0143934 D 1 1.00 0.6861688 -0.0134013 D 1 1.00 0.3177130 0.0001632 F 2 1.00 4.3005188 -0.0015244 1.6452068 -0.0021536 F 1 1.00 0.6333305 0.0034774 G 1 1.00 4.3915496 0.0028464 G 1 1.00 2.0620255 0.0033503 G 1 1.00 0.9729182 -0.0008695 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Cd 0 S 4 1.00 51.9694461 0.0883266 20.2189912 -1.7697622 11.8935239 7.5473655 7.1368136 -10.1983309 S 1 1.00 4.0343163 -1.0927616 S 1 1.00 2.4208270 5.3174660 S 1 1.00 1.4240158 2.6936134 S 1 1.00 0.7450006 0.8771888 S 1 1.00 0.2949185 0.1850001 S 1 1.00 0.1704979 0.0405807 S 1 1.00 0.1002929 0.0268722 P 1 1.00 1.8931176 -0.0250445 P 1 1.00 0.8838914 0.0320446 P 1 1.00 0.4068903 -0.0152044 P 1 1.00 0.1857425 0.0150557 P 1 1.00 0.0845546 0.0034040 D 1 1.00 8.6400749 -0.0050684 D 1 1.00 3.0268264 0.0281445 D 1 1.00 1.0897690 -0.0279352 D 1 1.00 0.3989943 0.0110911 D 1 1.00 0.1469111 0.0058711 F 2 1.00 3.2884486 0.0037392 1.3487599 -0.0029125 F 1 1.00 0.5670248 0.0011575 G 1 1.00 5.9447998 0.0006741 G 1 1.00 2.0610067 0.0012980 G 1 1.00 0.7189977 -0.0009113 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** In 0 S 4 1.00 49.9211080 0.1736250 29.3653568 -0.8112730 11.7138181 6.3143059 6.8904810 -12.3674999 S 1 1.00 4.0937562 1.8377240 S 1 1.00 2.4080918 5.2955492 S 1 1.00 1.4815213 2.5377656 S 1 1.00 0.7966937 0.7816533 S 1 1.00 0.2883217 0.2330778 S 1 1.00 0.1696010 0.0610977 S 1 1.00 0.0856835 0.0154366 P 2 1.00 3.7832538 1.0 1.3534047 1.0 P 1 1.00 0.5058912 0.0168893 P 1 1.00 0.1943310 0.0376631 P 1 1.00 0.0753446 0.0026298 D 3 1.00 9.5381158 -0.0036902 3.3034566 0.0200371 1.1799064 -0.0213596 D 1 1.00 0.4294894 0.0160099 D 1 1.00 0.1573383 0.0057634 F 2 1.00 1.1653200 -0.0017274 0.3487082 0.0022936 F 1 1.00 0.1039500 0.0005247 G 1 1.00 0.6332593 -0.0007994 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Sn 0 S 4 1.00 31.2387916 -0.4647563 19.1218880 0.7746856 11.2481691 4.9426802 6.8852289 -13.7382140 S 1 1.00 4.1524054 4.5680214 S 1 1.00 2.2894704 5.7429605 S 1 1.00 1.3467473 2.0193063 S 1 1.00 0.5371532 0.3276598 S 1 1.00 0.2741191 0.2086801 S 1 1.00 0.1612465 0.0989278 S 1 1.00 0.0782836 0.0102271 P 2 1.00 4.2249132 1.0 1.5867453 1.0 P 1 1.00 0.5870916 0.0256092 P 1 1.00 0.2153060 0.0322861 P 1 1.00 0.0787283 0.0016698 D 3 1.00 3.1923180 -0.0186449 1.3067780 0.0245523 0.5384098 -0.0179147 D 1 1.00 0.2227010 -0.0124363 D 1 1.00 0.0922357 -0.0007457 F 2 1.00 1.4966252 -0.0014873 0.6167066 0.0017655 F 1 1.00 0.2536500 0.0025646 G 1 1.00 0.5747157 -0.0024205 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Sb 0 S 4 1.00 57.7143676 0.2216592 33.9496271 -0.9373366 13.1424655 7.5699431 7.7308618 -15.5941282 S 1 1.00 4.6853613 2.9492367 S 1 1.00 2.7560948 6.8939008 S 1 1.00 1.6703571 2.8356894 S 1 1.00 0.8567648 0.2973843 S 1 1.00 0.3459747 0.4399703 S 1 1.00 0.1941107 0.1407647 S 1 1.00 0.1141828 0.0306082 P 2 1.00 4.8928790 0.0161202 1.7252227 -0.0430711 P 1 1.00 0.6206252 0.0346402 P 1 1.00 0.2260065 0.0211668 P 1 1.00 0.0826410 0.0018079 D 3 1.00 3.1261744 0.0079150 1.3258246 -0.0129211 0.5750726 0.0118939 D 1 1.00 0.2528859 -0.0085159 D 1 1.00 0.1117206 -0.0016314 F 2 1.00 1.8404045 0.0032631 0.9629380 -0.0072133 F 1 1.00 0.5029600 0.0087065 G 1 1.00 0.7040401 -0.0033090 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Te 0 S 4 1.00 45.8923171 0.2824062 25.9421266 -2.6481348 15.2600740 10.3488865 8.9765139 -15.0383635 S 1 1.00 5.2803021 -1.1878378 S 1 1.00 3.1684917 9.4677160 S 1 1.00 1.8638186 2.9347566 S 1 1.00 1.1184008 0.2761735 S 1 1.00 0.3869899 0.6025633 S 1 1.00 0.2276411 0.1700390 S 1 1.00 0.1339065 0.0616018 P 2 1.00 5.5689637 0.0192092 2.0332966 -0.0471192 P 1 1.00 0.7319547 0.0394711 P 1 1.00 0.2612903 0.0128218 P 1 1.00 0.0930153 0.0011498 D 3 1.00 4.1438402 0.0169742 1.6316912 -0.0193454 0.6537365 0.0174281 D 1 1.00 0.2646969 0.0186739 D 1 1.00 0.1075556 0.0018136 F 2 1.00 1.7885159 -0.0030102 0.7768242 0.0046119 F 1 1.00 0.3367900 0.0038150 G 1 1.00 0.7345132 -0.0041990 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** I 0 S 4 1.00 129.9537471 0.0331547 25.6994960 -2.2540948 15.6359930 10.9929981 9.2032587 -17.9755829 S 1 1.00 5.4136814 1.3660383 S 1 1.00 3.1529885 10.6040521 S 1 1.00 1.8546991 1.8140037 S 1 1.00 0.6481820 0.2070696 S 1 1.00 0.3812835 0.7208308 S 1 1.00 0.2220638 0.1550170 S 1 1.00 0.1306257 0.0479420 P 2 1.00 6.3414007 0.0175949 2.2502515 -0.0450366 P 1 1.00 0.7853950 0.0437747 P 1 1.00 0.2714491 0.0026449 P 1 1.00 0.0935145 -0.0009715 D 3 1.00 14.1399698 0.0037566 5.2162306 -0.0186363 1.9554103 0.0143662 D 1 1.00 0.7402137 -0.0132379 D 1 1.00 0.2811242 -0.0194808 F 2 1.00 1.8878261 -0.0038611 0.7736294 0.0075270 F 1 1.00 0.3166600 0.0033025 G 1 1.00 0.9097867 -0.0028599 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Xe 0 S 4 1.00 50.8073424 0.5191416 29.8866712 -3.6511464 17.5803943 12.5652412 10.3414081 -17.1144379 S 1 1.00 6.0831811 -2.8948770 S 1 1.00 3.5783417 13.6089205 S 1 1.00 2.1049068 1.7498122 S 1 1.00 0.7283414 0.2203818 S 1 1.00 0.4284361 0.8932188 S 1 1.00 0.2520212 0.2312029 S 1 1.00 0.1482478 0.0509501 P 2 1.00 7.17 0.0175949 2.54 -0.0450366 P 1 1.00 0.89 1.0 P 1 1.00 0.31 1.0 P 1 1.00 0.11 1.0 D 3 1.00 15.98 0.0037566 5.89 -0.0186363 2.21 0.0143662 D 1 1.00 0.84 1.0 D 1 1.00 0.32 1.0 F 2 1.00 2.13 -0.0038611 0.87 0.0075270 F 1 1.00 0.36 1.0 G 1 1.00 1.03 1.0 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Cs 0 S 4 1.00 16.5325652 -0.0169720 9.7250381 0.1460652 5.7344868 -0.6702244 3.3315825 1.7636965 S 1 1.00 1.9992444 -1.6178066 S 1 1.00 1.1528537 -0.9975717 S 1 1.00 0.6849307 1.2318250 S 1 1.00 0.4029004 0.6410558 S 1 1.00 0.2297292 0.1327203 S 1 1.00 0.0489643 0.0092818 S 1 1.00 0.0274712 -0.0006899 P 2 1.00 2.5056618 0.0117986 0.8678690 -0.0355306 P 1 1.00 0.2966131 0.0475536 P 1 1.00 0.1005740 -0.0065267 P 1 1.00 0.0340126 -0.0019562 D 2 1.00 1.1521088 0.0016446 0.4611706 -0.0096583 D 1 1.00 0.1881060 0.0032943 D 1 1.00 0.0776108 0.0025833 D 1 1.00 0.0321450 0.0001444 F 3 1.00 0.6157554 -0.0045421 0.2296413 0.0003306 0.0867322 0.0007464 G 1 1.00 0.2855416 -0.0009947 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Ba 0 S 4 1.00 17.6467454 -0.2043885 10.8570096 0.9988078 6.5148441 -2.6422189 3.8322611 4.5348196 S 1 1.00 2.2995820 -3.5333857 S 1 1.00 1.2999136 -0.7745134 S 1 1.00 0.7800246 1.2728578 S 1 1.00 0.4588380 0.9855216 S 1 1.00 0.0933926 0.0219396 S 1 1.00 0.0549368 0.0240349 S 1 1.00 0.0194505 0.0008734 P 2 1.00 3.3090543 0.0084477 1.2476719 -0.0279101 P 1 1.00 0.4630816 0.0352309 P 1 1.00 0.1702794 0.0029967 P 1 1.00 0.0624200 0.0168317 D 2 1.00 1.3764634 0.0029492 0.6669676 -0.0080408 D 1 1.00 0.3208320 0.0034124 D 1 1.00 0.1536602 -0.0047668 D 1 1.00 0.0734882 -0.0005866 F 3 1.00 2.0118372 0.0046272 0.9229160 -0.0111932 0.4226647 0.0000323 G 1 1.00 0.5296055 -0.0028225 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** La 0 S 4 1.00 17.6099386 -0.0360198 10.3587871 0.2868368 6.0934040 -1.2729320 3.5843552 3.3276739 S 1 1.00 2.1084442 -3.8722091 S 1 1.00 0.7368611 1.7684916 S 1 1.00 0.4334477 0.4497990 S 1 1.00 0.2524448 0.0822052 S 1 1.00 0.1484969 0.0291853 S 1 1.00 0.0873511 0.0442031 S 1 1.00 0.0513830 0.0098434 P 1 1.00 4.2941634 0.0118889 P 1 1.00 1.5678515 -0.0340976 P 1 1.00 0.5644018 0.0424354 P 1 1.00 0.2014779 0.0042923 P 1 1.00 0.0717230 0.0107286 D 1 1.00 1.3700039 0.0051491 D 1 1.00 0.7087546 -0.0049203 D 1 1.00 0.3615157 -0.0068229 D 1 1.00 0.1828580 -0.0113111 D 1 1.00 0.0922343 -0.0036977 F 2 1.00 0.9957125 -0.0092472 0.4731394 -0.0027479 F 1 1.00 0.2234196 0.0040615 G 1 1.00 1.6277423 0.0013551 G 1 1.00 0.5999926 0.0123505 G 1 1.00 0.2197775 0.0046045 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Hf 0 S 4 1.00 22.7379198 0.3386767 13.9893113 -1.8152067 8.3944093 4.0726485 4.9378877 -3.1262643 S 1 1.00 2.8474069 -2.2962445 S 1 1.00 1.7086116 2.1211369 S 1 1.00 1.0050656 1.6206345 S 1 1.00 0.5090252 0.2149525 S 1 1.00 0.2005007 0.1244491 S 1 1.00 0.1203369 0.0588904 S 1 1.00 0.0707864 0.0196081 P 1 1.00 8.6876159 0.0044404 P 1 1.00 2.9520544 -0.0177117 P 1 1.00 0.9882283 0.0337688 P 1 1.00 0.3279003 -0.0133848 P 1 1.00 0.1084804 0.0329225 D 1 1.00 5.3853247 -0.0078752 D 1 1.00 1.8910042 0.0251620 D 1 1.00 0.7054322 -0.0162403 D 1 1.00 0.2733923 -0.0096680 D 1 1.00 0.1073454 0.0033310 F 2 1.00 1.5856277 -0.0163882 0.5025690 0.0070772 F 1 1.00 0.1806953 0.0004404 G 1 1.00 1.5143193 -0.0150935 G 1 1.00 0.6169406 -0.0141241 G 1 1.00 0.2497735 -0.0025013 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Ta 0 S 4 1.00 22.8527132 0.3259813 13.7139915 -2.0490751 8.4118450 4.8778884 5.2011925 -3.6263453 S 1 1.00 2.9545148 -2.6165030 S 1 1.00 1.8085175 2.1737443 S 1 1.00 1.0638338 1.6708589 S 1 1.00 0.5459089 0.5223169 S 1 1.00 0.2367153 0.1950698 S 1 1.00 0.1273732 0.0434717 S 1 1.00 0.0749254 0.0028228 P 1 1.00 4.9406412 0.0186019 P 1 1.00 1.8988299 -0.0516289 P 1 1.00 0.7195251 0.0482579 P 1 1.00 0.2703718 -0.0021739 P 1 1.00 0.1013138 0.0038548 D 1 1.00 2.7629851 0.0070240 D 1 1.00 1.1049374 -0.0353551 D 1 1.00 0.4659311 0.0028396 D 1 1.00 0.2031096 -0.0005468 D 1 1.00 0.0895480 -0.0009639 F 2 1.00 1.1163028 -0.0135587 0.4585788 0.0111379 F 1 1.00 0.1960556 0.0002303 G 1 1.00 1.4844387 0.0158316 G 1 1.00 0.5603502 0.0076635 G 1 1.00 0.2110499 0.0021677 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** W 0 S 4 1.00 23.3623178 0.4033255 14.3384253 -2.2969338 8.6473457 5.4965831 5.2932130 -4.3250365 S 1 1.00 3.1136546 -2.5431511 S 1 1.00 1.7817313 2.6046978 S 1 1.00 1.0773891 1.4503417 S 1 1.00 0.6337583 0.4700192 S 1 1.00 0.3727990 0.2286580 S 1 1.00 0.2192935 0.1647729 S 1 1.00 0.1080597 0.0280397 P 1 1.00 1.7902753 -0.0284183 P 1 1.00 0.8321368 0.0614570 P 1 1.00 0.3852473 -0.0276493 P 1 1.00 0.1779303 0.0276737 P 1 1.00 0.0821137 0.0011607 D 1 1.00 2.4029601 0.0110485 D 1 1.00 1.1219355 -0.0169485 D 1 1.00 0.5164715 -0.0056947 D 1 1.00 0.2357655 -0.0124397 D 1 1.00 0.1073263 -0.0014511 F 2 1.00 1.4801525 -0.0249226 0.6352033 0.0149743 F 1 1.00 0.2766107 0.0029713 G 1 1.00 1.6963435 0.0104289 G 1 1.00 0.6692890 0.0028665 G 1 1.00 0.2671445 0.0018391 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Re 0 S 4 1.00 25.3049480 0.4805131 15.2611343 -2.6865851 9.3416450 5.8254490 5.4950851 -4.3673994 S 1 1.00 3.1062758 -3.3092765 S 1 1.00 1.9014134 3.4285862 S 1 1.00 1.1184785 1.5101625 S 1 1.00 0.5851929 0.6972014 S 1 1.00 0.2559532 0.2231023 S 1 1.00 0.1339158 0.0426337 S 1 1.00 0.0787740 0.0208274 P 1 1.00 2.2033341 -0.0420046 P 1 1.00 1.0225949 0.1026822 P 1 1.00 0.4813040 -0.0514707 P 1 1.00 0.2284716 0.0024308 P 1 1.00 0.1087638 0.0204922 D 1 1.00 6.4096346 -0.0075077 D 1 1.00 2.3402359 0.0228025 D 1 1.00 0.8424480 -0.0144468 D 1 1.00 0.3007337 -0.0132026 D 1 1.00 0.1070565 0.0005463 F 2 1.00 5.9179950 0.0027189 1.9083953 -0.0176365 F 1 1.00 0.6243117 0.0094236 G 1 1.00 1.8573388 0.0041593 G 1 1.00 0.8348138 -0.0021146 G 1 1.00 0.3813500 0.0005980 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Os 0 S 4 1.00 26.0004809 0.4711836 15.9154135 -2.4793345 9.3620077 5.8099433 5.3039968 -5.3265065 S 1 1.00 3.1130468 -2.5947463 S 1 1.00 1.9055581 3.5118664 S 1 1.00 1.1209165 1.5682106 S 1 1.00 0.5864575 0.8187971 S 1 1.00 0.2565159 0.2727158 S 1 1.00 0.1342077 0.0326954 S 1 1.00 0.0789457 0.0010249 P 1 1.00 9.5838254 0.0170831 P 1 1.00 3.1659172 -0.0445201 P 1 1.00 1.0311393 0.0620311 P 1 1.00 0.3330356 -0.0153384 P 1 1.00 0.1072645 0.0023930 D 1 1.00 8.0476299 0.0036460 D 1 1.00 2.3090979 -0.0121265 D 1 1.00 0.7062430 0.0121501 D 1 1.00 0.2249058 0.0042197 D 1 1.00 0.0726195 -0.0000666 F 2 1.00 1.6056776 -0.0197608 0.5636757 0.0153960 F 1 1.00 0.1966425 0.0002588 G 1 1.00 1.9148331 0.0690279 G 1 1.00 0.7411062 0.0285502 G 1 1.00 0.2850409 0.0025849 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Ir 0 S 4 1.00 26.6307757 0.5177215 16.0607263 -2.9928774 9.8310912 6.7312034 5.7829947 -5.3059791 S 1 1.00 3.2690260 -3.7224154 S 1 1.00 2.0010361 4.0557144 S 1 1.00 1.1770800 1.6057191 S 1 1.00 0.6490030 1.1003734 S 1 1.00 0.2810451 0.3067754 S 1 1.00 0.1409322 0.0240663 S 1 1.00 0.0829013 -0.0011294 P 1 1.00 8.1966999 0.0218374 P 1 1.00 3.0002158 -0.0600483 P 1 1.00 1.0827372 0.0802816 P 1 1.00 0.3874799 -0.0256075 P 1 1.00 0.1382825 0.0030556 D 1 1.00 3.9845055 0.0159746 D 1 1.00 1.4679208 -0.0885892 D 1 1.00 0.5748278 0.0114514 D 1 1.00 0.2339323 -0.0006577 D 1 1.00 0.0964630 -0.0007168 F 2 1.00 1.5804788 -0.0166654 0.5284091 0.0154318 F 1 1.00 0.1755614 -0.0007255 G 1 1.00 2.0107759 0.0476884 G 1 1.00 0.7782394 0.0157387 G 1 1.00 0.2993228 0.0022449 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Pt 0 S 4 1.00 27.3032355 0.4254407 16.0607263 -2.8743600 9.7344766 7.4335236 5.7829947 -6.8140678 S 1 1.00 3.4017615 -2.9580148 S 1 1.00 2.0208964 4.1765425 S 1 1.00 1.1311508 1.8607076 S 1 1.00 0.6653828 0.8189852 S 1 1.00 0.3914016 0.3621985 S 1 1.00 0.2302363 0.1005450 S 1 1.00 0.1126025 0.0131958 P 1 1.00 6.1685356 0.0264002 P 1 1.00 2.7429261 -0.0836981 P 1 1.00 1.2025503 0.1053993 P 1 1.00 0.5228149 -0.0362309 P 1 1.00 0.2266651 0.0190001 D 1 1.00 3.0954010 0.0146421 D 1 1.00 1.3785036 -0.0540360 D 1 1.00 0.6220505 0.0043368 D 1 1.00 0.2829541 -0.0188703 D 1 1.00 0.1290536 -0.0013434 F 2 1.00 1.6832598 -0.0198753 0.7163718 0.0180265 F 1 1.00 0.3083391 -0.0047508 G 1 1.00 2.1558237 0.0318404 G 1 1.00 0.8343779 0.0085873 G 1 1.00 0.3209146 0.0028695 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Au 0 S 4 1.00 28.2452505 0.4467851 16.5778354 -3.0662858 10.1476241 7.7959203 5.9691905 -7.0482833 S 1 1.00 3.6538607 -3.2757558 S 1 1.00 2.1445411 4.1629636 S 1 1.00 1.2614947 2.2725427 S 1 1.00 0.7146933 0.9834560 S 1 1.00 0.4204078 0.3795078 S 1 1.00 0.2199551 0.1545322 S 1 1.00 0.0962081 0.0097466 P 1 1.00 7.5722886 0.0189551 P 1 1.00 2.6998544 -0.0609335 P 1 1.00 0.9635729 0.0823214 P 1 1.00 0.3441024 -0.0380237 P 1 1.00 0.1229071 -0.0058157 D 1 1.00 6.8027810 -0.0159795 D 1 1.00 2.9625600 0.0464398 D 1 1.00 1.3082794 -0.0265724 D 1 1.00 0.5826481 -0.0166250 D 1 1.00 0.2602216 -0.0055737 F 2 1.00 1.9754530 -0.0124600 0.8157566 0.0106630 F 1 1.00 0.3408128 0.0015514 G 1 1.00 2.3463119 0.0098587 G 1 1.00 0.8956940 0.0008294 G 1 1.00 0.3442127 0.0002724 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Hg 0 S 4 1.00 27.8729499 0.3331174 16.3958524 -2.5730499 9.6446188 8.4196819 5.6733050 -10.6735979 S 1 1.00 1.9630812 4.2385175 S 1 1.00 1.1547536 2.1493341 S 1 1.00 0.6792668 0.6605303 S 1 1.00 0.3995687 0.3641900 S 1 1.00 0.2350404 0.1092528 S 1 1.00 0.1382591 0.0400156 S 1 1.00 0.0813289 0.0037425 P 1 1.00 1.6943070 -0.0184145 P 1 1.00 0.8362763 0.0260387 P 1 1.00 0.4059931 -0.0189702 P 1 1.00 0.1951779 0.0188931 P 1 1.00 0.0935262 0.0025395 D 1 1.00 8.3848824 -0.0084800 D 1 1.00 2.9083518 0.0300474 D 1 1.00 0.9946128 -0.0293901 D 1 1.00 0.3373002 0.0089540 D 1 1.00 0.1140699 0.0017339 F 2 1.00 3.7826413 0.0014967 0.8757371 -0.0000768 F 1 1.00 0.2037884 -0.0006129 G 1 1.00 5.1623898 0.0003994 G 1 1.00 1.9992876 0.0033125 G 1 1.00 0.7792167 -0.0013159 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Tl 0 S 4 1.00 28.5237942 0.5451875 16.9909666 -3.7517060 10.2982993 10.5302531 6.1795851 -11.2564261 S 1 1.00 3.6350500 -1.9626116 S 1 1.00 2.1812437 5.5760147 S 1 1.00 1.2578027 2.2023740 S 1 1.00 0.7398839 0.8787837 S 1 1.00 0.4541143 0.2896401 S 1 1.00 0.2357894 0.2238820 S 1 1.00 0.0866223 0.0146728 P 2 1.00 3.1078607 1.0 1.2541619 1.0 P 1 1.00 0.4990026 0.0316199 P 1 1.00 0.1968827 0.0331157 P 1 1.00 0.0774648 0.0011608 D 1 1.00 6.8126425 -0.0043372 D 3 1.00 2.6804781 0.0216744 1.0546514 -0.0246906 0.4149594 0.0145071 D 1 1.00 0.1632685 0.0064427 F 2 1.00 1.0581890 -0.0008685 0.4302107 -0.0012987 F 1 1.00 0.1747600 0.0013458 G 1 1.00 0.5623024 -0.0007528 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Pb 0 S 4 1.00 29.5485529 0.7353872 18.1581268 -4.3747100 10.9509655 11.7080215 6.7033046 -11.4066284 S 1 1.00 3.9431203 -3.9493257 S 1 1.00 2.4167925 6.8862889 S 1 1.00 1.3325968 2.6098502 S 1 1.00 0.7327981 0.8901670 S 1 1.00 0.3018818 0.3647306 S 1 1.00 0.1633603 0.0578416 S 1 1.00 0.0960943 0.0300960 P 2 1.00 9.9012410 1.0 3.9873925 1.0 P 1 1.00 1.5850638 -0.0680275 P 1 1.00 0.6252510 0.0297323 P 1 1.00 0.2460090 0.0343536 D 3 1.00 2.5385939 -0.0187104 1.1178518 0.0268522 0.5013434 -0.0164630 D 1 1.00 0.2273702 -0.0114406 D 1 1.00 0.1035045 -0.0018401 F 2 1.00 1.2755120 0.0006869 0.5727848 -0.0030805 F 1 1.00 0.2584277 0.0032450 G 1 1.00 0.5880719 -0.0022264 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Bi 0 S 4 1.00 51.8020205 -0.2855255 32.1121772 1.5761605 19.0788827 -5.7114949 11.3351005 13.6149056 S 1 1.00 6.6677060 -15.1911297 S 1 1.00 2.1778861 6.9883162 S 1 1.00 1.1696389 1.8934141 S 1 1.00 0.5448910 0.4982552 S 1 1.00 0.2762376 0.3268082 S 1 1.00 0.1624927 0.0964518 S 1 1.00 0.0881553 0.0131968 P 2 1.00 3.8557206 0.0289384 1.5122274 -0.0641238 P 1 1.00 0.5833643 0.0499577 P 1 1.00 0.2228465 0.0150693 P 1 1.00 0.0848520 0.0006925 D 3 1.00 2.4355837 0.0063489 1.1371674 -0.0112341 0.5234833 0.0096554 D 1 1.00 0.2389664 -0.0092493 D 1 1.00 0.1087834 -0.0011776 F 2 1.00 1.4889569 0.0010265 0.7030956 -0.0030812 F 1 1.00 0.3321300 0.0042284 G 1 1.00 0.6087002 -0.0028321 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Po 0 S 4 1.00 31.3175589 0.7608235 19.1251422 -4.9725625 11.5341618 14.6710182 7.0602907 -16.7007606 S 1 1.00 4.1531121 -1.0134009 S 1 1.00 2.4430070 8.1406266 S 1 1.00 1.4370629 1.6385569 S 1 1.00 0.7805294 0.8796028 S 1 1.00 0.3329869 0.5581481 S 1 1.00 0.1720601 0.1310083 S 1 1.00 0.1012118 0.0195393 P 2 1.00 5.0763703 0.0240603 1.8637706 -0.0504364 P 1 1.00 0.6746659 0.0429801 P 1 1.00 0.2421813 0.0028049 P 1 1.00 0.0866931 0.0000694 D 3 1.00 3.1636527 0.0144840 1.3438700 -0.0171571 0.5628372 0.0149380 D 1 1.00 0.2337566 0.0151916 D 1 1.00 0.0968137 0.0014631 F 2 1.00 1.5891020 0.0023563 0.8314513 -0.0059191 F 1 1.00 0.4345900 0.0069739 G 1 1.00 0.6841917 -0.0034581 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** At 0 S 4 1.00 58.2038317 -0.1848414 34.0669993 1.3286913 20.0394108 -6.1129447 12.1767940 15.6815457 S 1 1.00 7.1628198 -18.3107100 S 1 1.00 2.5537111 8.5932950 S 1 1.00 1.5021830 2.0720593 S 1 1.00 0.5816041 0.6620779 S 1 1.00 0.3057567 0.5336767 S 1 1.00 0.1798569 0.1184714 S 1 1.00 0.0998997 0.0185245 P 2 1.00 4.9506786 0.0303578 1.8979309 -0.0665855 P 1 1.00 0.7173865 0.0601145 P 1 1.00 0.2688942 -0.0026528 P 1 1.00 0.1005083 -0.0008925 D 3 1.00 10.1118169 0.0067863 4.0805739 -0.0229907 1.6235678 0.0185183 D 1 1.00 0.6405826 -0.0148890 D 1 1.00 0.2520414 -0.0187209 F 2 1.00 1.5362787 -0.0014670 0.7613943 0.0002276 F 1 1.00 0.3770300 0.0059035 G 1 1.00 0.8223522 -0.0028128 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Rn 0 S 4 1.00 97.321724100 -0.61104100000E-01 57.248071400 0.22763530000 19.809020100 -3.3477431000 11.652364500 14.352506000 S 1 1.00 6.8543318000 -22.892717100 S 1 1.00 4.0319598000 6.6716344000 S 1 1.00 2.3717410000 7.2744033000 S 1 1.00 1.3951417000 1.0544772000 S 1 1.00 0.48274800000 0.96236290000 S 1 1.00 0.28396940000 0.35089580000 S 1 1.00 0.16704080000 0.12826190000 P 2 1.00 4.9506786000 0.30357800000E-01 1.8979309000 -0.66585500000E-01 P 1 1.00 0.71738650000 1.0000000000 P 1 1.00 0.26889420000 1.0000000000 P 1 1.00 0.10050830000 1.0000000000 D 3 1.00 10.111816900 0.67863000000E-02 4.0805739000 -0.22990700000E-01 1.6235678000 0.18518300000E-01 D 1 1.00 0.64058260000 1.0000000000 D 1 1.00 0.25204140000 1.0000000000 F 2 1.00 1.5362787000 -0.14670000000E-02 0.76139430000 0.22760000000E-03 F 1 1.00 0.37703000000 1.0000000000 G 1 1.00 0.82235220000 1.0000000000 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057(2006). **** Ce 0 S 5 1.00 21705.523200 0.12221900000E-01 5426.3808000 -0.68017900000E-01 2713.1904000 0.15977510000 1356.5952000 -0.22893450000 678.29760000 0.25093200000 S 1 1.00 339.14880000 -0.20203880000 S 1 1.00 84.787200000 0.73144530000 S 1 1.00 42.393600000 -3.7509477000 S 1 1.00 21.196800000 14.557813800 S 1 1.00 10.598400000 -31.760738100 S 1 1.00 5.2992000000 23.432584500 S 1 1.00 2.6496000000 2.6441349000 S 1 1.00 1.3248000000 -0.27892680000 S 1 1.00 0.66240000000 2.1010026000 S 1 1.00 0.33120000000 0.99219300000E-01 S 1 1.00 0.16560000000 0.90115600000E-01 S 1 1.00 0.82800000000E-01 0.51229200000E-01 S 1 1.00 0.41400000000E-01 0.21897000000E-02 P 1 1.00 7.3456654000 -0.54815000000E-02 P 1 1.00 3.1261525000 0.39383900000E-01 P 1 1.00 1.3852224000 -0.81807900000E-01 P 1 1.00 0.63946810000 0.79116900000E-01 P 1 1.00 0.30428950000 -0.79296000000E-02 P 1 1.00 0.14605980000 0.28048000000E-02 P 1 1.00 0.72689500000E-01 0.79050000000E-03 D 1 1.00 6.0694867000 0.21013200000E-01 D 1 1.00 3.0455490000 0.79095600000E-01 D 1 1.00 1.5298895000 0.17762600000E-01 D 1 1.00 0.76912750000 -0.30402000000E-02 D 1 1.00 0.38685040000 -0.37222000000E-02 D 1 1.00 0.19460620000 -0.39186000000E-02 F 1 1.00 6.5905544000 -0.10143800000E-01 F 1 1.00 2.8152342000 0.11232600000E-01 F 1 1.00 1.2026653000 -0.14745500000E-01 F 1 1.00 0.53467200000 -0.61280000000E-03 F 1 1.00 0.22843400000 0.53737000000E-02 F 1 1.00 0.10674110000 0.59890000000E-03 G 2 1.00 20.638945300 0.46263000000E-02 8.3908177000 0.79329000000E-02 G 1 1.00 3.2998512000 0.12982800000E-01 G 1 1.00 1.3930834000 0.25095000000E-02 G 1 1.00 0.56836300000 -0.92144000000E-02 G 1 1.00 0.22399370000 -0.26835000000E-02 H 2 1.00 7.7128457000 0.16494000000E-02 2.1617995000 -0.10078000000E-02 H 1 1.00 0.60810570000 -0.45090000000E-03 I 4 1.00 29.450021400 0.11750400000E-01 11.153913800 0.24758900000E-01 4.5904719000 0.18895600000E-01 1.9405309000 0.58629000000E-02 I 1 1.00 0.75305130000 0.12444000000E-02 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Pr 0 S 5 1.00 3156.4087908 -0.29582600000E-01 1497.4811628 0.10034320000 720.12536720 -0.19863560000 350.77383280 0.33960920000 172.94156030 -0.61850600000 S 1 1.00 86.236844900 1.4535027000 S 1 1.00 43.457399000 -4.6501009000 S 1 1.00 22.113450300 15.801574000 S 1 1.00 11.352847400 -32.753775100 S 1 1.00 5.8753267000 21.045447600 S 1 1.00 3.0623314000 6.4606127000 S 1 1.00 1.6060936000 -1.2943461000 S 1 1.00 0.84681010000 2.2751103000 S 1 1.00 0.44842440000 0.61206180000 S 1 1.00 0.23826850000 0.11968200000E-01 S 1 1.00 0.12691120000 0.29421000000E-01 S 1 1.00 0.67696800000E-01 0.32567100000E-01 S 1 1.00 0.36128400000E-01 0.24754000000E-02 P 1 1.00 6.3695542000 -0.30216000000E-02 P 1 1.00 2.9537673000 0.16451000000E-02 P 1 1.00 1.3778489000 -0.51024300000E-01 P 1 1.00 0.64569440000 0.63509500000E-01 P 1 1.00 0.30358950000 -0.16980000000E-03 P 1 1.00 0.14302410000 0.47500000000E-02 P 1 1.00 0.67424800000E-01 0.41682000000E-02 D 1 1.00 11.169451400 -0.51220000000E-02 D 1 1.00 4.8071114000 -0.38218000000E-02 D 1 1.00 2.0688852000 -0.17757000000E-02 D 1 1.00 0.91022750000 -0.11942600000E-01 D 1 1.00 0.40751950000 0.53879000000E-02 D 1 1.00 0.18477660000 0.17480000000E-03 F 1 1.00 17.070858100 -0.10619000000E-02 F 1 1.00 7.1547140000 0.10298300000E-01 F 1 1.00 3.0222322000 -0.13998500000E-01 F 1 1.00 1.2838296000 0.15364400000E-01 F 1 1.00 0.54721740000 0.64194000000E-02 F 1 1.00 0.23350950000 -0.51368000000E-02 G 2 1.00 23.391137800 -0.18457000000E-02 8.8670436000 -0.43345000000E-02 G 1 1.00 3.5295824000 0.74370000000E-03 G 1 1.00 1.4083074000 0.73960000000E-03 G 1 1.00 0.56287060000 -0.47936000000E-02 G 1 1.00 0.22519690000 -0.13169000000E-02 H 2 1.00 10.664453000 0.33499000000E-02 1.7882617000 -0.15448000000E-02 H 1 1.00 0.65957140000 -0.10847000000E-02 I 4 1.00 32.428478000 -0.17399400000E-01 12.389011800 -0.37734000000E-01 5.1175318000 -0.30101400000E-01 2.1921134000 -0.11139400000E-01 I 1 1.00 0.87044630000 -0.22289000000E-02 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Nd 0 S 5 1.00 1099.9768964 0.19702700000E-01 570.41683360 -0.71340500000E-01 297.06924860 0.18160900000 155.33420200 -0.44340490000 81.527956000 1.3310638000 S 1 1.00 42.939879100 -4.8189851000 S 1 1.00 22.688896700 16.786722200 S 1 1.00 12.023934200 -34.309462200 S 1 1.00 6.3891303000 20.359414200 S 1 1.00 3.4031350000 8.5611485000 S 1 1.00 1.8165124000 -1.4795088000 S 1 1.00 0.97139970000 2.2446168000 S 1 1.00 0.52027860000 0.90265540000 S 1 1.00 0.27901650000 0.46281200000E-01 S 1 1.00 0.14978100000 0.54632000000E-02 S 1 1.00 0.80462400000E-01 0.52212400000E-01 S 1 1.00 0.43242900000E-01 0.21077000000E-02 S 1 1.00 0.23243300000E-01 0.76780000000E-03 P 1 1.00 6.6104465000 -0.40173000000E-02 P 1 1.00 3.0595003000 0.11231200000E-01 P 1 1.00 1.4202293000 -0.60497100000E-01 P 1 1.00 0.66080160000 0.71639300000E-01 P 1 1.00 0.30796590000 -0.47956000000E-02 P 1 1.00 0.14367010000 0.48355000000E-02 P 1 1.00 0.67046200000E-01 0.46404000000E-02 D 1 1.00 3.5968616000 0.15740000000E-02 D 1 1.00 1.7284984000 -0.20630000000E-02 D 1 1.00 0.83085890000 -0.71013000000E-02 D 1 1.00 0.39946020000 0.30523000000E-02 D 1 1.00 0.19208020000 0.13756000000E-02 D 1 1.00 0.92369600000E-01 -0.35210000000E-03 F 1 1.00 7.2585316000 -0.68055000000E-02 F 1 1.00 3.0149493000 0.93390000000E-02 F 1 1.00 1.2653069000 -0.11108800000E-01 F 1 1.00 0.53498740000 -0.35885000000E-02 F 1 1.00 0.22721760000 0.41810000000E-02 F 1 1.00 0.96648000000E-01 0.47900000000E-04 G 2 1.00 25.754321200 -0.52450000000E-03 9.7628722000 -0.15640000000E-02 G 1 1.00 3.7243437000 -0.12154000000E-02 G 1 1.00 1.4272270000 -0.24560000000E-03 G 1 1.00 0.54843270000 0.93600000000E-04 G 1 1.00 0.21093570000 0.40000000000E-05 H 2 1.00 10.036201100 0.17381000000E-02 1.9020064000 -0.96580000000E-03 H 1 1.00 0.59776050000 -0.35120000000E-03 I 4 1.00 36.574510100 0.16214900000E-01 14.138353100 0.35914600000E-01 5.9560763000 0.30771400000E-01 2.5068749000 0.11921900000E-01 I 1 1.00 0.97411470000 0.22352000000E-02 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Pm 0 S 5 1.00 49690.317350 0.32489000000E-02 12422.579337 -0.52473000000E-02 3105.6448344 0.13816700000E-01 776.41120860 -0.38938500000E-01 388.20560430 0.14194040000 S 1 1.00 194.10280210 -0.36251510000 S 1 1.00 97.051401100 1.0596298000 S 1 1.00 48.525700500 -3.6038113000 S 1 1.00 24.262850300 13.087993500 S 1 1.00 12.131425100 -31.328662400 S 1 1.00 6.0657126000 24.193089800 S 1 1.00 3.0328563000 4.3947298000 S 1 1.00 1.5164281000 -0.10315200000E-01 S 1 1.00 0.75821410000 2.3654453000 S 1 1.00 0.37910700000 0.19171190000 S 1 1.00 0.18955350000 0.17417400000E-01 S 1 1.00 0.94776800000E-01 0.49008600000E-01 S 1 1.00 0.47388400000E-01 0.10163300000E-01 P 1 1.00 7.7818985000 -0.31470000000E-02 P 1 1.00 3.3855774000 0.15417600000E-01 P 1 1.00 1.4814014000 -0.56009400000E-01 P 1 1.00 0.65112080000 0.67827500000E-01 P 1 1.00 0.28710960000 -0.11336600000E-01 P 1 1.00 0.12684540000 0.10767400000E-01 P 1 1.00 0.56076600000E-01 0.29059000000E-02 D 1 1.00 29.407688500 -0.44770000000E-03 D 1 1.00 10.844564400 0.22084300000E-01 D 1 1.00 3.6719150000 0.46436000000E-01 D 1 1.00 1.3085115000 0.50446000000E-02 D 1 1.00 0.52941700000 0.10290000000E-02 D 1 1.00 0.19454340000 0.12000000000E-04 F 1 1.00 7.7763471000 -0.69016000000E-02 F 1 1.00 3.0806004000 0.89248000000E-02 F 1 1.00 1.2539709000 -0.12580600000E-01 F 1 1.00 0.44624820000 0.11140000000E-03 F 1 1.00 0.16978370000 0.29273000000E-02 F 1 1.00 0.55589900000E-01 -0.26320000000E-03 G 2 1.00 22.562611600 -0.14961000000E-01 8.7473207000 -0.29099800000E-01 G 1 1.00 3.4619786000 -0.19239300000E-01 G 1 1.00 1.3908859000 -0.44795000000E-02 G 1 1.00 0.56391910000 0.50630000000E-03 G 1 1.00 0.22933460000 0.22860000000E-03 H 2 1.00 10.145728100 -0.15599000000E-02 2.1037137000 0.89710000000E-03 H 1 1.00 0.60622360000 0.30860000000E-03 I 4 1.00 39.029672300 -0.18443300000E-01 15.331111500 -0.41087900000E-01 6.4623328000 -0.34245100000E-01 2.7775060000 -0.13299900000E-01 I 1 1.00 1.1113011000 -0.20097000000E-02 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Sm 0 S 5 1.00 51377.178990 0.29750000000E-02 12844.294748 0.21046000000E-01 6422.1473738 -0.77775000000E-02 3211.0736869 0.80579000000E-01 802.76842170 0.13916880000 S 1 1.00 200.69210540 -0.86953400000E-01 S 1 1.00 100.34605270 0.70643160000 S 1 1.00 50.173026400 -3.0084331000 S 1 1.00 25.086513200 11.940048400 S 1 1.00 12.543256600 -30.893698700 S 1 1.00 6.2716283000 25.081587500 S 1 1.00 3.1358141000 4.4059918000 S 1 1.00 1.5679071000 0.23590300000 S 1 1.00 0.78395350000 2.3899381000 S 1 1.00 0.39197680000 0.20464470000 S 1 1.00 0.19598840000 0.11701400000E-01 S 1 1.00 0.97994200000E-01 0.57061800000E-01 S 1 1.00 0.48997100000E-01 0.88667000000E-02 P 1 1.00 7.3947546000 -0.14073000000E-02 P 1 1.00 3.2801350000 0.73337000000E-02 P 1 1.00 1.4593856000 -0.46705800000E-01 P 1 1.00 0.65083420000 0.64238200000E-01 P 1 1.00 0.29073820000 -0.12020500000E-01 P 1 1.00 0.13000900000 0.90486000000E-02 P 1 1.00 0.58155500000E-01 0.27703000000E-02 D 1 1.00 39.196863100 0.27224000000E-02 D 1 1.00 12.095441000 -0.38283100000E-01 D 1 1.00 3.9210032000 -0.76779300000E-01 D 1 1.00 1.3230691000 -0.10448400000E-01 D 1 1.00 0.45988060000 -0.39010000000E-02 D 1 1.00 0.16278760000 0.38894000000E-02 F 1 1.00 9.9679719000 -0.59202000000E-02 F 1 1.00 3.2152505000 0.48691000000E-02 F 1 1.00 1.1074041000 -0.10944600000E-01 F 1 1.00 0.40082130000 0.25613000000E-02 F 1 1.00 0.14964430000 0.28662000000E-02 F 1 1.00 0.56461500000E-01 -0.30110000000E-03 G 2 1.00 24.291781400 0.16125600000E-01 9.3346984000 0.31187200000E-01 G 1 1.00 3.6092372000 0.21615900000E-01 G 1 1.00 1.4016863000 0.44701000000E-02 G 1 1.00 0.54581130000 -0.31699000000E-02 G 1 1.00 0.21272590000 -0.10135000000E-02 H 2 1.00 10.552278300 -0.10988000000E-02 2.3744461000 0.58800000000E-03 H 1 1.00 0.53934180000 0.82870000000E-03 I 4 1.00 46.022123700 -0.50925000000E-02 19.438771800 -0.13378400000E-01 8.2512694000 -0.13657500000E-01 3.5129155000 -0.59683000000E-02 I 1 1.00 1.4970874000 -0.10060000000E-02 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Eu 0 S 5 1.00 53642.894321 0.40628000000E-02 13410.723580 0.12549900000E-01 3352.6808950 0.65388300000E-01 838.17022380 0.10327950000 419.08511190 0.40930000000E-01 S 1 1.00 209.54255590 -0.17503790000 S 1 1.00 104.77127800 0.82900840000 S 1 1.00 52.385639000 -3.0733501000 S 1 1.00 26.192819500 11.725541500 S 1 1.00 13.096409700 -31.179438700 S 1 1.00 6.5482049000 25.761011300 S 1 1.00 3.2741024000 4.8836929000 S 1 1.00 1.6370512000 0.35225590000 S 1 1.00 0.81852560000 2.4545483000 S 1 1.00 0.40926280000 0.23674020000 S 1 1.00 0.20463140000 0.21920000000E-03 S 1 1.00 0.10231570000 0.63823400000E-01 S 1 1.00 0.51157900000E-01 0.10295200000E-01 P 1 1.00 5.8587370000 -0.23551000000E-02 P 1 1.00 2.8181849000 -0.51895000000E-02 P 1 1.00 1.3663200000 -0.36204300000E-01 P 1 1.00 0.66651840000 0.62633000000E-01 P 1 1.00 0.32658330000 -0.81023000000E-02 P 1 1.00 0.16044760000 0.29837000000E-02 P 1 1.00 0.78896700000E-01 0.43325000000E-02 D 1 1.00 3.2594241000 0.11270000000E-03 D 1 1.00 1.6423995000 0.42758000000E-02 D 1 1.00 0.82785310000 -0.51518000000E-02 D 1 1.00 0.41738230000 -0.41610000000E-03 D 1 1.00 0.21047020000 0.18494000000E-02 D 1 1.00 0.10614330000 0.26589000000E-02 F 1 1.00 27.106018800 0.40980000000E-03 F 1 1.00 9.5326556000 -0.50644000000E-02 F 1 1.00 3.4162792000 0.70148000000E-02 F 1 1.00 1.2411943000 -0.11929700000E-01 F 1 1.00 0.45470940000 0.91730000000E-03 F 1 1.00 0.16704640000 0.35951000000E-02 G 2 1.00 11.707463800 -0.17524000000E-02 4.2301336000 0.82300000000E-03 G 1 1.00 1.5393518000 0.67100000000E-04 G 1 1.00 0.56304640000 -0.32356000000E-02 G 1 1.00 0.20658060000 -0.98790000000E-03 G 1 1.00 0.75872100000E-01 -0.67200000000E-04 H 2 1.00 10.729223300 0.75800000000E-03 2.3935546000 -0.45360000000E-03 H 1 1.00 0.53840110000 0.45660000000E-03 I 4 1.00 7.3029330000 -0.52200000000E-04 2.2762554000 -0.32000000000E-04 0.71865370000 0.16050000000E-03 0.22866420000 -0.37400000000E-04 I 1 1.00 0.72947300000E-01 0.92000000000E-05 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Gd 0 S 5 1.00 27725.751459 0.20162000000E-01 13862.875730 0.44469100000E-01 3465.7189324 0.22103810000 1732.8594662 0.53255300000E-01 866.42973310 0.36323300000 S 1 1.00 216.60743330 0.23710600000E-01 S 1 1.00 108.30371660 0.60088940000 S 1 1.00 54.151858300 -2.6940224000 S 1 1.00 27.075929200 10.879439700 S 1 1.00 13.537964600 -31.219042500 S 1 1.00 6.7689823000 27.570673500 S 1 1.00 3.3844911000 4.2197212000 S 1 1.00 1.6922456000 0.71498610000 S 1 1.00 0.84612280000 2.5238345000 S 1 1.00 0.42306140000 0.89584800000E-01 S 1 1.00 0.21153070000 0.47076200000E-01 S 1 1.00 0.10576530000 0.10149170000 S 1 1.00 0.52882700000E-01 0.78385000000E-02 P 1 1.00 8.1330767000 0.78710000000E-02 P 1 1.00 3.6901483000 0.11815700000E-01 P 1 1.00 1.6802255000 -0.67445700000E-01 P 1 1.00 0.76716510000 0.10451450000 P 1 1.00 0.35096800000 -0.47096000000E-01 P 1 1.00 0.16075380000 0.16930800000E-01 P 1 1.00 0.73659200000E-01 0.65883000000E-02 D 1 1.00 26.903793400 -0.53664000000E-02 D 1 1.00 10.124515400 0.24181100000E-01 D 1 1.00 3.8285515000 -0.17182100000E-01 D 1 1.00 1.4532313000 0.15286500000E-01 D 1 1.00 0.55310840000 0.52311000000E-02 D 1 1.00 0.21085910000 -0.66989000000E-02 F 1 1.00 9.7696879000 -0.91851000000E-02 F 1 1.00 3.6904888000 0.97669000000E-02 F 1 1.00 1.2911318000 -0.17143600000E-01 F 1 1.00 0.53758570000 0.20406000000E-02 F 1 1.00 0.24730120000 0.61519000000E-02 F 1 1.00 0.10504200000 0.60000000000E-06 G 2 1.00 28.227920000 -0.19951000000E-02 10.794855500 -0.59781000000E-02 G 1 1.00 4.1493635000 0.39160000000E-02 G 1 1.00 1.6008242000 -0.29569000000E-02 G 1 1.00 0.61896650000 -0.10279000000E-01 G 1 1.00 0.23950330000 -0.23529000000E-02 H 2 1.00 12.879910300 0.32670000000E-03 2.7756481000 -0.21140000000E-03 H 1 1.00 0.60036030000 0.12074000000E-02 I 4 1.00 4.2634932000 0.46000000000E-04 1.7628959000 -0.57800000000E-04 0.72991590000 0.32450000000E-03 0.30246170000 -0.17000000000E-04 I 1 1.00 0.12536760000 0.19000000000E-04 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Tb 0 S 5 1.00 8457.4702290 0.31723460000 4009.0077728 0.70316100000E-01 1900.3487887 0.65308480000 912.82794860 0.38302430000 444.01965900 0.49272880000 S 1 1.00 218.55419200 -0.29545950000 S 1 1.00 108.77614890 1.0792933000 S 1 1.00 54.700098300 -3.4585689000 S 1 1.00 27.769855700 11.837971700 S 1 1.00 14.221026800 -32.566599200 S 1 1.00 7.3399156000 27.049564200 S 1 1.00 3.8148365000 6.7077265000 S 1 1.00 1.9948001000 -0.20265760000 S 1 1.00 1.0484992000 2.9538955000 S 1 1.00 0.55345530000 0.54735900000 S 1 1.00 0.29311490000 -0.42845500000E-01 S 1 1.00 0.15560570000 0.97789600000E-01 S 1 1.00 0.82724400000E-01 0.63028700000E-01 P 1 1.00 7.4243239000 0.15849900000E-01 P 1 1.00 3.4132670000 -0.10374600000E-01 P 1 1.00 1.5702623000 -0.39200100000E-01 P 1 1.00 0.72276770000 0.89594600000E-01 P 1 1.00 0.33280190000 -0.48090600000E-01 P 1 1.00 0.15327420000 0.16786600000E-01 P 1 1.00 0.70596700000E-01 0.33086000000E-02 D 1 1.00 7.7008658000 -0.27918800000E-01 D 1 1.00 3.7993207000 -0.99402000000E-01 D 1 1.00 1.8748231000 0.18672700000E-01 D 1 1.00 0.92528910000 -0.10785000000E-02 D 1 1.00 0.45670130000 -0.17468000000E-02 D 1 1.00 0.22542380000 -0.21374000000E-02 F 1 1.00 8.9207133000 -0.90485000000E-02 F 1 1.00 3.5655353000 0.11675300000E-01 F 1 1.00 1.4270773000 -0.17616000000E-01 F 1 1.00 0.57173870000 0.25314000000E-02 F 1 1.00 0.22919450000 0.70231000000E-02 F 1 1.00 0.91896000000E-01 0.30220000000E-03 G 2 1.00 31.534789900 0.87844000000E-02 11.695968600 0.19646000000E-01 G 1 1.00 4.3553351000 0.10314300000E-01 G 1 1.00 1.6264978000 0.24990000000E-02 G 1 1.00 0.60846410000 0.71720000000E-03 G 1 1.00 0.22775440000 0.10140000000E-03 H 2 1.00 2.4829995000 -0.12690000000E-03 0.55920270000 0.10847000000E-02 H 1 1.00 0.12647880000 0.95000000000E-04 I 4 1.00 41.469291200 0.16271000000E-01 16.496583700 0.28341600000E-01 6.6215340000 0.18526300000E-01 2.6722582000 0.49188000000E-02 I 1 1.00 1.0804039000 0.59710000000E-03 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Dy 0 S 5 1.00 9235.5767762 0.23311200000 4339.7400172 0.81657400000E-01 2039.2168104 0.47757530000 971.93200590 0.34478240000 469.53009750 0.34849590000 S 1 1.00 229.72811380 -0.21837120000 S 1 1.00 113.74761210 0.95865040000 S 1 1.00 56.949354100 -3.1267157000 S 1 1.00 28.805928800 10.604116500 S 1 1.00 14.707459300 -31.387903000 S 1 1.00 7.5728781000 27.503178500 S 1 1.00 3.9286764000 6.8586207000 S 1 1.00 2.0515333000 0.72796100000E-01 S 1 1.00 1.0772947000 2.9974680000 S 1 1.00 0.56830780000 0.55526810000 S 1 1.00 0.30087720000 -0.62494800000E-01 S 1 1.00 0.15970190000 0.11076070000 S 1 1.00 0.84898800000E-01 0.60113600000E-01 P 1 1.00 5.8480296000 0.23901000000E-01 P 1 1.00 2.8084222000 -0.41047000000E-01 P 1 1.00 1.3557746000 0.10049000000E-02 P 1 1.00 0.65718570000 0.72159400000E-01 P 1 1.00 0.31949310000 -0.56638800000E-01 P 1 1.00 0.15559670000 0.27649800000E-01 P 1 1.00 0.75821900000E-01 0.53370000000E-02 D 1 1.00 49.393543200 -0.60607000000E-02 D 1 1.00 14.121822200 0.66043300000E-01 D 1 1.00 4.4312132000 0.10302660000 D 1 1.00 1.5045636000 0.24076000000E-02 D 1 1.00 0.54266850000 -0.12240000000E-02 D 1 1.00 0.20332770000 -0.37718000000E-02 F 1 1.00 15.305216300 -0.92972000000E-02 F 1 1.00 3.2263754000 0.10522600000E-01 F 1 1.00 1.4333002000 -0.22829400000E-01 F 1 1.00 0.56997720000 0.30657000000E-02 F 1 1.00 0.22903510000 0.10256000000E-01 F 1 1.00 0.92356100000E-01 0.22420000000E-03 G 2 1.00 26.888709400 0.35693500000E-01 10.299650600 0.53113900000E-01 G 1 1.00 3.9694162000 0.25427600000E-01 G 1 1.00 1.5365077000 0.33732000000E-02 G 1 1.00 0.59633360000 -0.67640000000E-03 G 1 1.00 0.23164690000 -0.32140000000E-03 H 2 1.00 1.4557067000 -0.23710000000E-03 0.61882100000 0.17200000000E-04 H 1 1.00 0.26387340000 -0.23400000000E-04 I 4 1.00 50.508511800 -0.13456900000E-01 21.116495200 -0.27980900000E-01 8.9224274000 -0.22479600000E-01 3.7942869000 -0.82445000000E-02 I 1 1.00 1.6169997000 -0.11315000000E-02 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Ho 0 S 5 1.00 4316.6228160 0.69457500000E-01 2046.3622698 -0.58786200000E-01 983.11198940 0.13659590000 478.30296760 -0.75820200000E-01 235.48745290 -0.45032500000E-01 S 1 1.00 117.23840670 0.69519470000 S 1 1.00 58.975357600 -2.7137043000 S 1 1.00 29.951578600 9.2819756000 S 1 1.00 15.344638900 -29.557793900 S 1 1.00 7.9233888000 26.220291400 S 1 1.00 4.1200553000 8.3677591000 S 1 1.00 2.1554859000 0.24591410000 S 1 1.00 1.1335544000 2.8666832000 S 1 1.00 0.59867800000 0.81092040000 S 1 1.00 0.31724270000 0.87906000000E-02 S 1 1.00 0.16851040000 0.18857900000E-01 S 1 1.00 0.89636500000E-01 0.56796400000E-01 S 1 1.00 0.47703600000E-01 0.30315000000E-02 P 1 1.00 7.5034471000 -0.46059000000E-02 P 1 1.00 3.4435161000 -0.36439000000E-02 P 1 1.00 1.5806398000 -0.31971400000E-01 P 1 1.00 0.72566030000 0.58747300000E-01 P 1 1.00 0.33318360000 -0.13202500000E-01 P 1 1.00 0.15299020000 0.10018000000E-01 P 1 1.00 0.70251200000E-01 0.39110000000E-02 D 1 1.00 18.265016300 0.19272000000E-02 D 1 1.00 6.6772619000 -0.69241000000E-02 D 1 1.00 2.4739351000 0.53348000000E-02 D 1 1.00 0.92630220000 -0.56961000000E-02 D 1 1.00 0.34947360000 0.39410000000E-03 D 1 1.00 0.13245440000 0.48010000000E-02 F 1 1.00 27.847119700 -0.15361000000E-02 F 1 1.00 10.015869900 -0.44122000000E-02 F 1 1.00 3.6391241000 0.66782000000E-02 F 1 1.00 1.3319112000 -0.10620000000E-01 F 1 1.00 0.48962880000 0.85190000000E-03 F 1 1.00 0.18025960000 0.29810000000E-02 G 2 1.00 20.053895600 0.21823000000E-02 6.1937555000 0.15328000000E-02 G 1 1.00 1.9304797000 0.20990000000E-03 G 1 1.00 0.60565350000 0.20000000000E-05 G 1 1.00 0.19076600000 -0.77000000000E-05 G 1 1.00 0.60166100000E-01 0.50000000000E-06 H 2 1.00 15.206797100 -0.13246000000E-02 2.6069892000 0.63620000000E-03 H 1 1.00 0.78280880000 -0.11680000000E-03 I 4 1.00 50.367133800 0.28092200000E-01 19.897028900 0.52847600000E-01 8.1859015000 0.36640300000E-01 3.4726594000 0.11837000000E-01 I 1 1.00 1.4161078000 0.24474000000E-02 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Er 0 S 5 1.00 65120.595732 -0.68812000000E-02 16280.148933 0.22722700000E-01 4070.0372333 -0.22375800000E-01 2035.0186166 0.59792500000E-01 508.75465420 -0.28966700000E-01 S 1 1.00 254.37732710 -0.23542600000E-01 S 1 1.00 127.18866350 0.50034080000 S 1 1.00 63.594331800 -2.1772637000 S 1 1.00 31.797165900 7.3681437000 S 1 1.00 15.898582900 -27.145678200 S 1 1.00 7.9492915000 27.695049400 S 1 1.00 3.9746457000 6.8333072000 S 1 1.00 1.9873229000 1.2107249000 S 1 1.00 0.99366140000 2.8094910000 S 1 1.00 0.49683070000 0.36236880000 S 1 1.00 0.24841540000 -0.22516200000E-01 S 1 1.00 0.12420770000 0.69848300000E-01 S 1 1.00 0.62103800000E-01 0.17431600000E-01 P 1 1.00 5.7978481000 -0.37755000000E-02 P 1 1.00 2.8360814000 -0.10063300000E-01 P 1 1.00 1.3932361000 -0.20988300000E-01 P 1 1.00 0.68671800000 0.59278500000E-01 P 1 1.00 0.33928850000 -0.21800400000E-01 P 1 1.00 0.16787390000 0.11351800000E-01 P 1 1.00 0.83100800000E-01 0.73977000000E-02 D 1 1.00 57.315708400 0.97410000000E-02 D 1 1.00 15.881391000 -0.66581400000E-01 D 1 1.00 5.3243043000 -0.10341930000 D 1 1.00 1.6577261000 -0.12640400000E-01 D 1 1.00 0.51762120000 -0.61923000000E-02 D 1 1.00 0.15572650000 0.62887000000E-02 F 1 1.00 13.046075700 -0.55652000000E-02 F 1 1.00 4.0802233000 0.56247000000E-02 F 1 1.00 1.3095376000 -0.98859000000E-02 F 1 1.00 0.42830690000 0.24556000000E-02 F 1 1.00 0.14170630000 0.18702000000E-02 F 1 1.00 0.47065400000E-01 -0.19910000000E-03 G 2 1.00 28.074937300 -0.28623900000E-01 10.614040400 -0.39038700000E-01 G 1 1.00 4.0212302000 -0.17201000000E-01 G 1 1.00 1.5257830000 -0.31300000000E-02 G 1 1.00 0.57945600000 -0.28870000000E-03 G 1 1.00 0.22013020000 -0.62000000000E-05 H 2 1.00 12.842544600 0.95870000000E-03 3.0515338000 -0.57370000000E-03 H 1 1.00 0.73315610000 0.22830000000E-03 I 4 1.00 50.507743600 -0.21060800000E-01 20.441406700 -0.39397800000E-01 8.5155137000 -0.26550600000E-01 3.6025370000 -0.85598000000E-02 I 1 1.00 1.4063385000 -0.14110000000E-02 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Tm 0 S 5 1.00 4911.4937024 0.42243100000E-01 2305.9139557 -0.74089600000E-01 1098.1798015 0.11709190000 530.13424830 -0.12897620000 259.20729640 0.74921000000E-02 S 1 1.00 128.26568740 0.58556160000 S 1 1.00 64.182286200 -2.3688518000 S 1 1.00 32.448000200 7.3891475000 S 1 1.00 16.559347300 -27.336075400 S 1 1.00 8.5228354000 26.765408800 S 1 1.00 4.4198056000 9.1667484000 S 1 1.00 2.3071907000 0.66367680000 S 1 1.00 1.2111548000 3.0678144000 S 1 1.00 0.63873250000 0.82488640000 S 1 1.00 0.33806710000 0.37231500000E-01 S 1 1.00 0.17939390000 0.96460000000E-03 S 1 1.00 0.95342500000E-01 0.62297000000E-01 S 1 1.00 0.50697900000E-01 0.38459000000E-02 P 1 1.00 10.438215500 -0.36969000000E-02 P 1 1.00 4.3005411000 -0.49870000000E-02 P 1 1.00 1.7964835000 -0.26777400000E-01 P 1 1.00 0.75866610000 0.51495100000E-01 P 1 1.00 0.32291370000 -0.15843800000E-01 P 1 1.00 0.13809570000 0.18565300000E-01 P 1 1.00 0.59151000000E-01 0.20238000000E-02 D 1 1.00 20.843902700 0.29520000000E-02 D 1 1.00 7.1673230000 -0.37925000000E-02 D 1 1.00 2.5309933000 0.71367000000E-02 D 1 1.00 0.91291560000 -0.59122000000E-02 D 1 1.00 0.33440070000 0.10554000000E-02 D 1 1.00 0.12364370000 0.33700000000E-02 F 1 1.00 50.938070500 0.23530000000E-03 F 1 1.00 14.916764000 -0.50073000000E-02 F 1 1.00 4.4153459000 0.51648000000E-02 F 1 1.00 1.3170821000 -0.90140000000E-02 F 1 1.00 0.39471920000 0.19996000000E-02 F 1 1.00 0.11847910000 0.70250000000E-03 G 2 1.00 30.377446800 -0.41003500000E-01 11.615697000 -0.56055200000E-01 G 1 1.00 4.4460171000 -0.25218700000E-01 G 1 1.00 1.7029650000 -0.43377000000E-02 G 1 1.00 0.65256780000 -0.25704000000E-02 G 1 1.00 0.25009640000 0.21260000000E-03 H 2 1.00 1.6575679000 -0.48140000000E-03 0.66804590000 0.43750000000E-03 H 1 1.00 0.26990700000 -0.33370000000E-03 I 4 1.00 59.116060400 -0.30510700000E-01 24.568828400 -0.65954100000E-01 10.313355700 -0.51471900000E-01 4.3555042000 -0.17667200000E-01 I 1 1.00 1.8431246000 -0.33695000000E-02 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Yb 0 S 5 1.00 4991.9400553 0.48226500000E-01 2356.2469336 -0.11211530000 1127.6960751 0.16947700000 546.85393610 -0.22566450000 268.49318280 0.13060160000 S 1 1.00 133.36421400 0.36726090000 S 1 1.00 66.963519300 -2.1296792000 S 1 1.00 33.959931700 6.6418788000 S 1 1.00 17.380014200 -26.214656100 S 1 1.00 8.9681471000 26.622942400 S 1 1.00 4.6615379000 9.8341640000 S 1 1.00 2.4385144000 0.92904280000 S 1 1.00 1.2825634000 3.1984374000 S 1 1.00 0.67759570000 0.92420300000 S 1 1.00 0.35923290000 0.31552200000E-01 S 1 1.00 0.19092640000 -0.23974000000E-02 S 1 1.00 0.10162670000 0.72424400000E-01 S 1 1.00 0.54121100000E-01 0.54346000000E-02 P 1 1.00 7.8788244000 -0.68665000000E-02 P 1 1.00 3.5921963000 -0.48690000000E-02 P 1 1.00 1.6442492000 -0.24708200000E-01 P 1 1.00 0.75493410000 0.54535100000E-01 P 1 1.00 0.34738070000 -0.16932300000E-01 P 1 1.00 0.16005770000 0.90075000000E-02 P 1 1.00 0.73780000000E-01 0.45614000000E-02 D 1 1.00 15.406968500 0.28581000000E-02 D 1 1.00 5.9343197000 -0.49625000000E-02 D 1 1.00 2.2910637000 0.98722000000E-02 D 1 1.00 0.88611990000 -0.90055000000E-02 D 1 1.00 0.34317240000 0.22809000000E-02 D 1 1.00 0.13300600000 0.75549000000E-02 F 1 1.00 21.885641300 -0.40962000000E-02 F 1 1.00 8.3719928000 0.34080000000E-03 F 1 1.00 3.2101703000 0.30153000000E-02 F 1 1.00 1.2330034000 -0.86904000000E-02 F 1 1.00 0.47407080000 0.22034000000E-02 F 1 1.00 0.18233490000 0.29472000000E-02 G 2 1.00 64.201460100 -0.25310000000E-03 18.425414100 -0.17340000000E-03 G 1 1.00 5.3702351000 0.20470000000E-03 G 1 1.00 1.5827847000 -0.39360000000E-03 G 1 1.00 0.46966490000 -0.18952000000E-02 G 1 1.00 0.13968120000 -0.30720000000E-03 H 2 1.00 9.8648260000 0.55220000000E-03 2.5610769000 -0.50640000000E-03 H 1 1.00 0.66709410000 0.31460000000E-03 I 4 1.00 32.4590705000 -0.55575000000E-03 8.4590705000 -0.34314000000E-03 2.6503623000 -0.38100000000E-04 0.83500800000 -0.27200000000E-05 I 1 1.00 0.26395150000 -0.12890000000E-04 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** Lu 0 S 5 1.00 5345.7114250 0.41352700000E-01 2513.6773108 -0.12879690000 1199.0752006 0.19090520000 579.82400060 -0.27397660000 284.00393820 0.20710910000 S 1 1.00 140.79343580 0.25276100000 S 1 1.00 70.584314000 -2.3939402000 S 1 1.00 35.754162700 6.6557718000 S 1 1.00 18.283116100 -26.144414100 S 1 1.00 9.4293134000 27.482870900 S 1 1.00 4.9001190000 10.102905400 S 1 1.00 2.5633664000 1.0092843000 S 1 1.00 1.3485423000 3.6141895000 S 1 1.00 0.71274330000 0.73919970000 S 1 1.00 0.37807260000 -0.16889000000E-02 S 1 1.00 0.20106880000 0.70653500000E-01 S 1 1.00 0.10710070000 0.84549600000E-01 S 1 1.00 0.57077600000E-01 0.50247000000E-02 P 1 1.00 7.7745792000 0.30184300000E-01 P 1 1.00 3.5270862000 -0.54389200000E-01 P 1 1.00 1.6154573000 0.20347700000E-01 P 1 1.00 0.74545690000 0.61996100000E-01 P 1 1.00 0.34584730000 -0.55546800000E-01 P 1 1.00 0.16097300000 0.39756800000E-01 P 1 1.00 0.75005300000E-01 0.58512000000E-02 D 1 1.00 12.535946200 0.19335000000E-01 D 1 1.00 5.5159418000 -0.21323500000E-01 D 1 1.00 2.4553356000 0.17292500000E-01 D 1 1.00 1.1029450000 0.39995000000E-02 D 1 1.00 0.49870270000 -0.12769000000E-02 D 1 1.00 0.22638390000 -0.56286000000E-02 F 1 1.00 14.378372000 -0.10030700000E-01 F 1 1.00 4.7844447000 0.11032000000E-01 F 1 1.00 1.6549282000 -0.19621000000E-01 F 1 1.00 0.58905690000 0.48435000000E-02 F 1 1.00 0.21338700000 0.48419000000E-02 F 1 1.00 0.77759400000E-01 -0.21460000000E-03 G 2 1.00 45.508720500 -0.26952000000E-02 15.334042400 -0.24025000000E-02 G 1 1.00 5.2821986000 0.15619000000E-02 G 1 1.00 1.8490952000 -0.23496000000E-02 G 1 1.00 0.65365760000 -0.66906000000E-02 G 1 1.00 0.23182810000 -0.94270000000E-03 H 2 1.00 18.321531200 0.14469000000E-02 3.7077804000 -0.65190000000E-03 H 1 1.00 0.75490660000 0.70410000000E-03 I 4 1.00 63.504086000 -0.15100000000E-04 14.658894900 -0.28200000000E-04 3.4455173000 -0.72000000000E-05 0.81882090000 0.14850000000E-03 I 1 1.00 0.19531200000 0.38300000000E-04 ! K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). **** libint-2.3.0-beta.3/lib/basis/def2-sv(p)-jk.g94000066400000000000000000004767421303576675600204620ustar00rootroot00000000000000!def2-SV(P) JK-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 S 3 1.00 22.0683430000 0.0530339860 4.3905712000 0.3946522022 1.0540787000 0.9172987712 S 1 1.00 0.2717874000 1.0000000000 P 1 1.00 1.8529979000 1.0000000000 P 1 1.00 0.3881034000 1.0000000000 D 1 1.00 2.5579933000 1.0000000000 D 1 1.00 0.3292649000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** He 0 S 1 1.00 66.205029000 0.53033986000E-01 S 1 1.00 13.171713600 0.39465220220 S 1 1.00 3.1622361000 0.91729877120 S 1 1.00 0.81536220000 1.0000000000 P 1 1.00 9.6128819820 1.0000000000 P 1 1.00 3.2042939700 1.0000000000 P 1 1.00 1.1643102000 1.0000000000 D 1 1.00 7.6739799000 1.0000000000 D 1 1.00 0.98779470000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Li 0 S 4 1.00 188.56998650 0.59285056600E-01 57.062030900 0.18260726540 19.061045700 0.49617981420 6.9971625000 0.73513933910 S 1 1.00 2.8033030000 0.42013761170 S 1 1.00 1.2138450000 1.0000000000 S 1 1.00 0.56084720000 1.0000000000 S 1 1.00 0.27217160000 1.0000000000 S 1 1.00 0.13619220000 1.0000000000 S 1 1.00 0.68863800000E-01 1.0000000000 P 3 1.00 9.0816823000 0.31000416350 3.4212207000 0.56098701260 1.4152012000 0.65679012740 P 1 1.00 0.63373280000 0.39114812890 P 1 1.00 0.30157170000 -0.69432414300E-01 P 1 1.00 0.14911410000 1.0000000000 P 1 1.00 0.74703300000E-01 1.0000000000 D 2 1.00 1.3650595000 0.64326056650 0.67666500000 0.66866171520 D 1 1.00 0.33881780000 -0.21562669730 D 1 1.00 0.17022570000 0.25229505830 F 1 1.00 0.60590120000 1.0000000000 F 1 1.00 0.17311460000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Be 0 S 4 1.00 145.42535500 0.17030048260 43.759339000 0.40797801530 14.810954000 0.76631120560 5.6210223000 0.46617466770 S 1 1.00 2.3772683000 1.0000000000 S 1 1.00 1.1092020000 1.0000000000 S 1 1.00 0.56272400000 1.0000000000 S 1 1.00 0.30447050000 1.0000000000 S 1 1.00 0.17158580000 1.0000000000 S 1 1.00 0.98056500000E-01 1.0000000000 P 3 1.00 13.964325300 0.41683978250 4.5963247000 0.70594351900 1.7195766000 0.57261535410 P 1 1.00 0.71982320000 1.0000000000 P 1 1.00 0.32928900000 1.0000000000 P 1 1.00 0.15951950000 1.0000000000 P 1 1.00 0.78826500000E-01 1.0000000000 D 2 1.00 2.4566484000 0.13079692550 0.85308120000 0.99140918110 D 1 1.00 0.29624180000 1.0000000000 D 1 1.00 0.10287390000 1.0000000000 F 1 1.00 0.70900800000 1.0000000000 F 1 1.00 0.20257371400 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** B 0 S 5 1.00 305.05125940 0.16485872290 137.90047530 0.74718397200E-01 65.111853000 0.45079426670 32.045079900 0.46218536590 16.399255900 0.65143990500 S 1 1.00 8.7025338000 0.32346473130 S 1 1.00 4.7737916000 0.14630309960 S 1 1.00 2.6974657000 1.0000000000 S 1 1.00 1.5640429000 1.0000000000 S 1 1.00 0.92667010000 1.0000000000 S 1 1.00 0.55852530000 1.0000000000 S 1 1.00 0.34084340000 1.0000000000 S 1 1.00 0.20957330000 1.0000000000 S 1 1.00 0.12918500000 1.0000000000 P 3 1.00 94.469984000 0.56061232800E-01 36.819812900 0.15102085150 15.710121000 0.45838198630 P 1 1.00 6.7457081000 0.71426911270 P 1 1.00 3.1084655000 0.50374143160 P 1 1.00 1.4682066000 1.0000000000 P 1 1.00 0.71301790000 1.0000000000 P 1 1.00 0.35338400000 1.0000000000 P 1 1.00 0.17732940000 1.0000000000 P 1 1.00 0.90249900000E-01 1.0000000000 D 2 1.00 5.3664080000 0.41332265050 2.0479009000 0.91058464000 D 1 1.00 0.87436970000 1.0000000000 D 1 1.00 0.40794330000 1.0000000000 D 1 1.00 0.20154400000 1.0000000000 D 1 1.00 0.10156760000 1.0000000000 F 2 1.00 1.5043374000 0.30916402260 0.59487180000 0.62216429740 G 1 1.00 0.87665570000 0.71925600040 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** C 0 S 5 1.00 384.44382410 0.18257867580 167.56266310 0.11970433650 76.619620300 0.51617376790 36.679529300 0.53561565140 18.338091700 0.60189974570 S 1 1.00 9.5470634000 0.19165883840 S 1 1.00 5.1584143000 1.0000000000 S 1 1.00 2.8816701000 1.0000000000 S 1 1.00 1.6573522000 1.0000000000 S 1 1.00 0.97681020000 1.0000000000 S 1 1.00 0.58702000000 1.0000000000 S 1 1.00 0.35779270000 1.0000000000 S 1 1.00 0.21995500000 1.0000000000 S 1 1.00 0.13560770000 1.0000000000 P 3 1.00 62.067956100 0.25747330090 20.012750700 0.58566021840 10.205359400 0.51756621670 P 1 1.00 5.6367045000 0.56818555000 P 1 1.00 2.8744918000 1.0000000000 P 1 1.00 1.4513791000 1.0000000000 P 1 1.00 0.73283270000 1.0000000000 P 1 1.00 0.37002560000 1.0000000000 P 1 1.00 0.18683600000 1.0000000000 P 1 1.00 0.95282100000E-01 1.0000000000 D 2 1.00 11.282005700 0.13434185260 4.3789486000 0.41999086490 D 1 1.00 1.7517699000 0.89752991040 D 1 1.00 0.71648520000 1.0000000000 D 1 1.00 0.29704020000 1.0000000000 D 1 1.00 0.12370870000 1.0000000000 F 2 1.00 1.8786227000 0.62371094050 0.68603580000 0.78165507910 G 1 1.00 1.1430602000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** N 0 S 5 1.00 502.86084920 0.17948662110 209.96500460 0.16394914980 92.434008900 0.55297971800 42.817583500 0.58582103980 20.817615400 0.53192624460 S 1 1.00 10.591289400 0.94798946400E-01 S 1 1.00 5.6186543000 1.0000000000 S 1 1.00 3.0952689000 1.0000000000 S 1 1.00 1.7624885000 1.0000000000 S 1 1.00 1.0319737000 1.0000000000 S 1 1.00 0.61783520000 1.0000000000 S 1 1.00 0.37593430000 1.0000000000 S 1 1.00 0.23100830000 1.0000000000 S 1 1.00 0.14242240000 1.0000000000 P 3 1.00 44.607497200 0.51530130010 22.523067100 0.19383347500 11.372330300 0.81042183410 P 1 1.00 5.7421344000 0.20027382490 P 1 1.00 2.8993384000 1.0000000000 P 1 1.00 1.4639486000 1.0000000000 P 1 1.00 0.73918610000 1.0000000000 P 1 1.00 0.37323510000 1.0000000000 P 1 1.00 0.18845670000 1.0000000000 P 1 1.00 0.95157100000E-01 1.0000000000 D 3 1.00 46.844040600 0.39944270800E-01 14.882456100 0.27216475910 5.3437066000 0.96142123920 D 1 1.00 2.1154199000 1.0000000000 D 1 1.00 0.89232180000 1.0000000000 D 1 1.00 0.38480430000 1.0000000000 F 1 1.00 2.4229788000 0.69222939090 F 1 1.00 0.83354410000 0.72167753900 G 1 1.00 1.4586791000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** O 0 S 5 1.00 625.28298110 0.18479249890 253.93274180 0.19224605780 109.04929550 0.59372043000 49.423005600 0.60593463970 23.580521100 0.45741933600 S 1 1.00 11.807759100 1.0000000000 S 1 1.00 6.1827814000 1.0000000000 S 1 1.00 3.3709061000 1.0000000000 S 1 1.00 1.9042805000 1.0000000000 S 1 1.00 1.1085447000 1.0000000000 S 1 1.00 0.66098860000 1.0000000000 S 1 1.00 0.40108140000 1.0000000000 S 1 1.00 0.24597690000 1.0000000000 S 1 1.00 0.15139390000 1.0000000000 P 3 1.00 77.687483800 0.39010104350 22.415388400 0.83793482660 9.8906463000 0.38168888150 P 1 1.00 5.4848863000 1.0000000000 P 1 1.00 2.9732983000 1.0000000000 P 1 1.00 1.4735260000 1.0000000000 P 1 1.00 0.73603410000 1.0000000000 P 1 1.00 0.36974140000 1.0000000000 P 1 1.00 0.18637210000 1.0000000000 P 1 1.00 0.94990600000E-01 1.0000000000 D 3 1.00 37.707107400 0.77860015600E-01 14.775254300 0.31355206270 5.8470900000 0.94637356360 D 1 1.00 2.3304365000 1.0000000000 D 1 1.00 0.93282670000 1.0000000000 D 1 1.00 0.37392850000 1.0000000000 F 1 1.00 3.0293422000 0.76154791140 F 1 1.00 0.92484900000 0.64810861640 G 1 1.00 1.6934809000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** F 0 S 5 1.00 858.40986550 0.15724526030 329.08541150 0.22410411410 134.26832490 0.59862046130 58.197052700 0.64592399510 26.732570500 0.38663550020 S 1 1.00 12.973304700 1.0000000000 S 1 1.00 6.6262885000 1.0000000000 S 1 1.00 3.5457034000 1.0000000000 S 1 1.00 1.9769882000 1.0000000000 S 1 1.00 1.1415471000 1.0000000000 S 1 1.00 0.67791470000 1.0000000000 S 1 1.00 0.41094040000 1.0000000000 S 1 1.00 0.25224670000 1.0000000000 S 1 1.00 0.15548980000 1.0000000000 P 3 1.00 146.43308040 0.23153859350 49.907475200 0.45919101790 24.555015800 0.70668711020 P 1 1.00 10.579579200 0.48592881900 P 1 1.00 5.4280075000 1.0000000000 P 1 1.00 2.9079399000 1.0000000000 P 1 1.00 1.4550833000 1.0000000000 P 1 1.00 0.73152390000 1.0000000000 P 1 1.00 0.36880500000 1.0000000000 P 1 1.00 0.18611230000 1.0000000000 D 3 1.00 42.931821000 0.94532677800E-01 16.655135500 0.36468605240 6.4612572000 0.92631941360 D 1 1.00 2.5066049000 1.0000000000 D 1 1.00 0.97242190000 1.0000000000 D 1 1.00 0.37724510000 1.0000000000 F 1 1.00 3.4749889000 0.70247694460 F 1 1.00 1.2194812000 0.71170650010 G 1 1.00 2.0459091000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ne 0 S 5 1.00 1073.0123319 0.15724526030 411.35676437 0.22410411410 167.83540612 0.59862046130 72.746315875 0.64592399510 33.415713125 0.38663550020 S 1 1.00 16.216630875 1.0000000000 S 1 1.00 8.2828606250 1.0000000000 S 1 1.00 4.4321292500 1.0000000000 S 1 1.00 2.4712352500 1.0000000000 S 1 1.00 1.4269338750 1.0000000000 S 1 1.00 0.84739337500 1.0000000000 S 1 1.00 0.51367550000 1.0000000000 S 1 1.00 0.31530837500 1.0000000000 S 1 1.00 0.19436225000 1.0000000000 P 3 1.00 183.04135050 0.23153859350 62.384344000 0.45919101790 30.693769750 0.70668711020 P 1 1.00 13.224474000 0.48592881900 P 1 1.00 6.7850093750 1.0000000000 P 1 1.00 3.6349248750 1.0000000000 P 1 1.00 1.8188541250 1.0000000000 P 1 1.00 0.91440487500 1.0000000000 P 1 1.00 0.46100625000 1.0000000000 P 1 1.00 0.23264037500 1.0000000000 D 3 1.00 53.664776250 0.94532677800E-01 20.818919375 0.36468605240 8.0765715000 0.92631941360 D 1 1.00 3.1332561250 1.0000000000 D 1 1.00 1.2155273750 1.0000000000 D 1 1.00 0.47155637500 1.0000000000 F 1 1.00 4.3437361250 0.70247694460 F 1 1.00 1.5243515000 0.71170650010 G 1 1.00 2.5573863750 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Na 0 S 4 1.00 1671.8975852 0.11032403560 586.06975390 0.23139911840 218.34260520 0.59716976460 86.366033900 0.76004692450 S 1 1.00 36.219384800 1.0000000000 S 1 1.00 16.073013700 1.0000000000 S 1 1.00 7.5289891000 1.0000000000 S 1 1.00 3.7112547000 1.0000000000 S 1 1.00 1.9179111000 1.0000000000 S 1 1.00 1.0345305000 1.0000000000 S 1 1.00 0.57949570000 1.0000000000 S 1 1.00 0.33515430000 1.0000000000 S 1 1.00 0.19886430000 1.0000000000 S 1 1.00 0.12022300000 1.0000000000 S 1 1.00 0.73512900000E-01 1.0000000000 S 1 1.00 0.45123200000E-01 1.0000000000 P 4 1.00 349.75213850 0.92141663300E-01 136.72780630 0.26853372740 55.817015700 0.66812480140 23.726257200 0.68775635280 P 1 1.00 10.466263900 1.0000000000 P 1 1.00 4.7731711000 1.0000000000 P 1 1.00 2.2409850000 1.0000000000 P 1 1.00 1.0781356000 1.0000000000 P 1 1.00 0.52885540000 1.0000000000 P 1 1.00 0.26310130000 1.0000000000 P 1 1.00 0.13201540000 1.0000000000 P 1 1.00 0.66431100000E-01 1.0000000000 D 3 1.00 83.715935800 0.53289694100E-01 33.253314200 0.21338229650 13.842977800 0.60532532480 D 1 1.00 6.0067198000 0.76498984000 D 1 1.00 2.6999775000 1.0000000000 D 1 1.00 1.2484740000 1.0000000000 D 1 1.00 0.58938660000 1.0000000000 D 1 1.00 0.28178180000 1.0000000000 D 1 1.00 0.13529180000 1.0000000000 F 1 1.00 15.819398000 1.0000000000 F 1 1.00 5.2731318000 1.0000000000 F 1 1.00 1.7577169000 1.0000000000 F 1 1.00 0.58590333000 1.0000000000 G 1 1.00 3.6058159000 0.70713457060 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mg 0 S 4 1.00 2128.2495853 0.10643319350 807.93042050 0.16789291360 323.75323140 0.47543676830 136.77209260 0.69573362020 S 1 1.00 60.815703600 0.50039839520 S 1 1.00 28.404042900 1.0000000000 S 1 1.00 13.899707300 1.0000000000 S 1 1.00 7.1055414000 1.0000000000 S 1 1.00 3.7812917000 1.0000000000 S 1 1.00 2.0863957000 1.0000000000 S 1 1.00 1.1882511000 1.0000000000 S 1 1.00 0.69503590000 1.0000000000 S 1 1.00 0.41527650000 1.0000000000 S 1 1.00 0.25199010000 1.0000000000 S 1 1.00 0.15435110000 1.0000000000 S 1 1.00 0.94842800000E-01 1.0000000000 P 4 1.00 396.48152620 0.98933060200E-01 152.10945080 0.29527730960 61.142601000 0.71625501420 25.673860200 0.62450165300 P 1 1.00 11.222347800 1.0000000000 P 1 1.00 5.0860890000 1.0000000000 P 1 1.00 2.3792166000 1.0000000000 P 1 1.00 1.1430544000 1.0000000000 P 1 1.00 0.56095400000 1.0000000000 P 1 1.00 0.27957660000 1.0000000000 P 1 1.00 0.14065420000 1.0000000000 P 1 1.00 0.70986000000E-01 1.0000000000 D 3 1.00 101.57104280 0.86280837800E-01 42.395909800 0.31056467310 18.064561800 0.94662833300 D 1 1.00 7.8352029000 1.0000000000 D 1 1.00 3.4489951000 1.0000000000 D 1 1.00 1.5360109000 1.0000000000 D 1 1.00 0.68983670000 1.0000000000 D 1 1.00 0.31138900000 1.0000000000 D 1 1.00 0.14079840000 1.0000000000 F 1 1.00 13.370833500 1.0000000000 F 1 1.00 4.4569445400 1.0000000000 F 1 1.00 1.4856481000 1.0000000000 F 1 1.00 0.49521606000 1.0000000000 G 1 1.00 2.6887766000 0.82161405810 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Al 0 S 4 1.00 3311.4623116 0.89400873700E-01 818.81200300 0.27791074450 329.32328000 0.46314060040 148.01818310 0.70473389670 S 1 1.00 67.356956500 0.45124718400 S 1 1.00 30.711506400 1.0000000000 S 1 1.00 14.851531900 1.0000000000 S 1 1.00 7.5180147000 1.0000000000 S 1 1.00 3.9696099000 1.0000000000 S 1 1.00 2.1772745000 1.0000000000 S 1 1.00 1.2347125000 1.0000000000 S 1 1.00 0.72018170000 1.0000000000 S 1 1.00 0.42960500000 1.0000000000 S 1 1.00 0.26049410000 1.0000000000 S 1 1.00 0.16112590000 1.0000000000 S 1 1.00 0.10049820000 1.0000000000 P 2 1.00 440.45362800 0.12856231490 166.42160060 0.38949937390 P 1 1.00 66.033351800 0.91200985130 P 1 1.00 27.431395800 1.0000000000 P 1 1.00 11.888083200 1.0000000000 P 1 1.00 5.3525289000 1.0000000000 P 1 1.00 2.4920135000 1.0000000000 P 1 1.00 1.1934791000 1.0000000000 P 1 1.00 0.58461600000 1.0000000000 P 1 1.00 0.29111070000 1.0000000000 P 1 1.00 0.14641360000 1.0000000000 P 1 1.00 0.73885600000E-01 1.0000000000 D 2 1.00 100.72805830 0.91954745200E-01 38.055996000 0.39496875060 D 1 1.00 15.275436000 0.91408096520 D 1 1.00 6.4821533000 1.0000000000 D 1 1.00 2.8906045000 1.0000000000 D 1 1.00 1.3449804000 1.0000000000 D 1 1.00 0.64768250000 1.0000000000 D 1 1.00 0.31988040000 1.0000000000 D 1 1.00 0.16044870000 1.0000000000 D 1 1.00 0.80900100000E-01 1.0000000000 F 1 1.00 2.9655902000 0.91037479090 F 1 1.00 0.72215180000 0.41378465430 F 1 1.00 0.36857160000 1.0000000000 F 1 1.00 0.95697000000E-01 1.0000000000 G 1 1.00 0.57653060000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Si 0 S 4 1.00 2858.3388830 0.11468039050 1053.2201584 0.20561140910 410.83907790 0.55701966650 169.46032480 0.79643044120 S 1 1.00 73.795659900 1.0000000000 S 1 1.00 33.860090900 1.0000000000 S 1 1.00 16.328761300 1.0000000000 S 1 1.00 8.2510141000 1.0000000000 S 1 1.00 4.3529745000 1.0000000000 S 1 1.00 2.3876618000 1.0000000000 S 1 1.00 1.3551863000 1.0000000000 S 1 1.00 0.79169050000 1.0000000000 S 1 1.00 0.47327530000 1.0000000000 S 1 1.00 0.28771350000 1.0000000000 S 1 1.00 0.17670100000 1.0000000000 S 1 1.00 0.10889430000 1.0000000000 P 2 1.00 472.10027120 0.13853983480 178.62507500 0.40607980570 P 1 1.00 70.958635200 0.90327509960 P 1 1.00 29.506044000 1.0000000000 P 1 1.00 12.797091600 1.0000000000 P 1 1.00 5.7652107000 1.0000000000 P 1 1.00 2.6852880000 1.0000000000 P 1 1.00 1.2864019000 1.0000000000 P 1 1.00 0.63023470000 1.0000000000 P 1 1.00 0.31384940000 1.0000000000 P 1 1.00 0.15785290000 1.0000000000 P 1 1.00 0.79658200000E-01 1.0000000000 D 2 1.00 110.86571220 0.23711945870 41.883451300 0.97148050020 D 1 1.00 16.815337900 1.0000000000 D 1 1.00 7.1390557000 1.0000000000 D 1 1.00 3.1858809000 1.0000000000 D 1 1.00 1.4837982000 1.0000000000 D 1 1.00 0.71535550000 1.0000000000 D 1 1.00 0.35376180000 1.0000000000 D 1 1.00 0.17768980000 1.0000000000 D 1 1.00 0.89720500000E-01 1.0000000000 F 1 1.00 4.3695835000 0.90767291310 F 1 1.00 1.1183819000 0.41967830880 F 1 1.00 0.53867770000 1.0000000000 F 1 1.00 0.16592400000 1.0000000000 G 1 1.00 0.68448660000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** P 0 S 4 1.00 3184.8068027 0.12778276150 1332.8502381 0.12766335210 583.66215710 0.43878733100 267.05269600 0.61737949570 S 1 1.00 127.44821630 0.62744073090 S 1 1.00 63.311409700 1.0000000000 S 1 1.00 32.659417300 1.0000000000 S 1 1.00 17.447440200 1.0000000000 S 1 1.00 9.6232184000 1.0000000000 S 1 1.00 5.4612796000 1.0000000000 S 1 1.00 3.1771054000 1.0000000000 S 1 1.00 1.8870259000 1.0000000000 S 1 1.00 1.1393644000 1.0000000000 S 1 1.00 0.69617630000 1.0000000000 S 1 1.00 0.42845840000 1.0000000000 S 1 1.00 0.26433060000 1.0000000000 P 2 1.00 516.99040050 0.31907568270 193.43174330 0.94772923810 P 1 1.00 76.117926000 1.0000000000 P 1 1.00 31.407759600 1.0000000000 P 1 1.00 13.539519000 1.0000000000 P 1 1.00 6.0722814000 1.0000000000 P 1 1.00 2.8196165000 1.0000000000 P 1 1.00 1.3482686000 1.0000000000 P 1 1.00 0.65999920000 1.0000000000 P 1 1.00 0.32864820000 1.0000000000 P 1 1.00 0.16536110000 1.0000000000 P 1 1.00 0.83493100000E-01 1.0000000000 D 2 1.00 121.13078620 0.24263641220 45.336815900 0.97011729780 D 1 1.00 18.062322600 1.0000000000 D 1 1.00 7.6218265000 1.0000000000 D 1 1.00 3.3857032000 1.0000000000 D 1 1.00 1.5717380000 1.0000000000 D 1 1.00 0.75614540000 1.0000000000 D 1 1.00 0.37346170000 1.0000000000 D 1 1.00 0.18744900000 1.0000000000 D 1 1.00 0.94597000000E-01 1.0000000000 F 1 1.00 6.0884261000 0.88039792290 F 1 1.00 1.7078374000 0.47423569810 F 1 1.00 0.72972990000 1.0000000000 F 1 1.00 0.25826460000 1.0000000000 G 1 1.00 0.82094560000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** S 0 S 4 1.00 3681.2546546 0.12341736510 1517.4576115 0.13223165500 655.47777570 0.44181606220 296.27992100 0.63000228080 S 1 1.00 139.89368490 0.61251827460 S 1 1.00 68.857461400 1.0000000000 S 1 1.00 35.246371600 1.0000000000 S 1 1.00 18.710436800 1.0000000000 S 1 1.00 10.268200700 1.0000000000 S 1 1.00 5.8052483000 1.0000000000 S 1 1.00 3.3680961000 1.0000000000 S 1 1.00 1.9969333000 1.0000000000 S 1 1.00 1.2045075000 1.0000000000 S 1 1.00 0.73564560000 1.0000000000 S 1 1.00 0.45269780000 1.0000000000 S 1 1.00 0.27928470000 1.0000000000 P 2 1.00 559.06821640 0.31678690640 207.16076030 0.94849673480 P 1 1.00 80.853768600 1.0000000000 P 1 1.00 33.136945000 1.0000000000 P 1 1.00 14.208539100 1.0000000000 P 1 1.00 6.3466236000 1.0000000000 P 1 1.00 2.9386601000 1.0000000000 P 1 1.00 1.4026898000 1.0000000000 P 1 1.00 0.68600930000 1.0000000000 P 1 1.00 0.34150630000 1.0000000000 P 1 1.00 0.17185180000 1.0000000000 P 1 1.00 0.86792600000E-01 1.0000000000 D 2 1.00 141.18113580 0.23918518410 46.755847400 0.97097396860 D 1 1.00 19.311427100 1.0000000000 D 1 1.00 8.5935318000 1.0000000000 D 1 1.00 3.6964401000 1.0000000000 D 1 1.00 1.7159205000 1.0000000000 D 1 1.00 0.82562560000 1.0000000000 D 1 1.00 0.40789130000 1.0000000000 D 1 1.00 0.20480440000 1.0000000000 D 1 1.00 0.10339610000 1.0000000000 F 1 1.00 6.4406970000 1.0000000000 F 1 1.00 1.4844098000 1.0000000000 F 1 1.00 0.76197370000 1.0000000000 F 1 1.00 0.30601450000 1.0000000000 G 1 1.00 0.85880130000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cl 0 S 4 1.00 4314.4923040 0.11395213560 1746.8053292 0.13979051200 742.28921990 0.43542717540 330.60508710 0.64677864890 S 1 1.00 154.06627040 0.59962828300 S 1 1.00 74.966927200 1.0000000000 S 1 1.00 37.995926200 1.0000000000 S 1 1.00 20.002388300 1.0000000000 S 1 1.00 10.901937200 1.0000000000 S 1 1.00 6.1295625000 1.0000000000 S 1 1.00 3.5409446000 1.0000000000 S 1 1.00 2.0925534000 1.0000000000 S 1 1.00 1.2591195000 1.0000000000 S 1 1.00 0.76760920000 1.0000000000 S 1 1.00 0.47169260000 1.0000000000 S 1 1.00 0.29062480000 1.0000000000 P 2 1.00 608.03169010 0.15995124160 222.27188910 0.48790754470 P 1 1.00 85.750427500 0.85811527670 P 1 1.00 34.805163700 1.0000000000 P 1 1.00 14.807711900 1.0000000000 P 1 1.00 6.5744146000 1.0000000000 P 1 1.00 3.0306998000 1.0000000000 P 1 1.00 1.4422826000 1.0000000000 P 1 1.00 0.70407760000 1.0000000000 P 1 1.00 0.35016190000 1.0000000000 P 1 1.00 0.17613150000 1.0000000000 P 1 1.00 0.88932000000E-01 1.0000000000 D 2 1.00 195.87623440 0.20462580500 65.640547600 0.97884027290 D 1 1.00 27.113701200 1.0000000000 D 1 1.00 12.122090900 1.0000000000 D 1 1.00 5.5641243000 1.0000000000 D 1 1.00 2.5442859000 1.0000000000 D 1 1.00 1.1902538000 1.0000000000 D 1 1.00 0.56614650000 1.0000000000 D 1 1.00 0.27202310000 1.0000000000 D 1 1.00 0.13114600000 1.0000000000 F 1 1.00 8.5310850000 1.0000000000 F 1 1.00 2.4197055000 1.0000000000 F 1 1.00 0.89229250000 1.0000000000 F 1 1.00 0.35520240000 1.0000000000 G 1 1.00 1.0319843000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ar 0 S 4 1.00 5263.6806109 0.11395213560 2131.1025016 0.13979051200 905.59284828 0.43542717540 403.33820626 0.64677864890 S 1 1.00 187.96084989 0.59962828300 S 1 1.00 91.459651184 1.0000000000 S 1 1.00 46.355029964 1.0000000000 S 1 1.00 24.402913726 1.0000000000 S 1 1.00 13.300363384 1.0000000000 S 1 1.00 7.4780662500 1.0000000000 S 1 1.00 4.3199524120 1.0000000000 S 1 1.00 2.5529151480 1.0000000000 S 1 1.00 1.5361257900 1.0000000000 S 1 1.00 0.93648322400 1.0000000000 S 1 1.00 0.57546497200 1.0000000000 S 1 1.00 0.35456225600 1.0000000000 P 2 1.00 741.79866192 0.15995124160 271.17170470 0.48790754470 P 1 1.00 104.61552155 0.85811527670 P 1 1.00 42.462299714 1.0000000000 P 1 1.00 18.065408518 1.0000000000 P 1 1.00 8.0207858120 1.0000000000 P 1 1.00 3.6974537560 1.0000000000 P 1 1.00 1.7595847720 1.0000000000 P 1 1.00 0.85897467200 1.0000000000 P 1 1.00 0.42719751800 1.0000000000 P 1 1.00 0.21488043000 1.0000000000 P 1 1.00 0.10849704000 1.0000000000 D 2 1.00 238.96900597 0.20462580500 80.081468072 0.97884027290 D 1 1.00 33.078715464 1.0000000000 D 1 1.00 14.788950898 1.0000000000 D 1 1.00 6.7882316460 1.0000000000 D 1 1.00 3.1040287980 1.0000000000 D 1 1.00 1.4521096360 1.0000000000 D 1 1.00 0.69069873000 1.0000000000 D 1 1.00 0.33186818200 1.0000000000 D 1 1.00 0.15999812000 1.0000000000 F 1 1.00 10.407923700 1.0000000000 F 1 1.00 2.9520407100 1.0000000000 F 1 1.00 1.0885968500 1.0000000000 F 1 1.00 0.43334692800 1.0000000000 G 1 1.00 1.2590208460 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** K 0 S 4 1.00 8556.7117611 0.58244999200E-01 2844.1309483 0.16027104650 1000.6358930 0.48260690130 372.42375120 0.85907583520 S 1 1.00 146.50571650 1.0000000000 S 1 1.00 60.841537500 1.0000000000 S 1 1.00 26.630471400 1.0000000000 S 1 1.00 12.260505700 1.0000000000 S 1 1.00 5.9224570000 1.0000000000 S 1 1.00 2.9926280000 1.0000000000 S 1 1.00 1.5762429000 1.0000000000 S 1 1.00 0.86186480000 1.0000000000 S 1 1.00 0.48695920000 1.0000000000 S 1 1.00 0.28284750000 1.0000000000 S 1 1.00 0.16795210000 1.0000000000 S 1 1.00 0.10134170000 1.0000000000 S 1 1.00 0.61748500000E-01 1.0000000000 S 1 1.00 0.37747400000E-01 1.0000000000 P 4 1.00 1052.6413867 0.10187743430 434.19186590 0.24748061630 184.49004820 0.64811684610 80.607808000 0.71296485660 P 1 1.00 36.144274300 1.0000000000 P 1 1.00 16.596960700 1.0000000000 P 1 1.00 7.7864208000 1.0000000000 P 1 1.00 3.7229718000 1.0000000000 P 1 1.00 1.8094243000 1.0000000000 P 1 1.00 0.89142900000 1.0000000000 P 1 1.00 0.44388920000 1.0000000000 P 1 1.00 0.22274520000 1.0000000000 P 1 1.00 0.11229550000 1.0000000000 P 1 1.00 0.56701100000E-01 1.0000000000 D 3 1.00 245.92482630 0.10213111050 101.57598500 0.36732203880 43.458576900 0.92446944570 D 1 1.00 19.209577200 1.0000000000 D 1 1.00 8.7467662000 1.0000000000 D 1 1.00 4.0894440000 1.0000000000 D 1 1.00 1.9563381000 1.0000000000 D 1 1.00 0.95400030000 1.0000000000 D 1 1.00 0.47232430000 1.0000000000 D 1 1.00 0.23642810000 1.0000000000 D 1 1.00 0.11913610000 1.0000000000 D 1 1.00 0.60166400000E-01 1.0000000000 F 1 1.00 7.2556601000 1.0000000000 F 1 1.00 1.8118642000 1.0000000000 F 1 1.00 0.56214450000 1.0000000000 F 1 1.00 0.24760530000 1.0000000000 F 1 1.00 0.69923000000E-01 1.0000000000 G 1 1.00 5.3806511000 1.0000000000 G 1 1.00 1.7935531000 1.0000000000 G 1 1.00 0.59785110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ca 0 S 4 1.00 8607.0407970 0.93304673100E-01 2377.1114469 0.22163472340 1016.7996376 0.49030177960 426.24795940 0.83772098710 S 1 1.00 186.67611640 1.0000000000 S 1 1.00 85.428409300 1.0000000000 S 1 1.00 40.959701100 1.0000000000 S 1 1.00 20.206722100 1.0000000000 S 1 1.00 9.4283304000 1.0000000000 S 1 1.00 5.5105726000 1.0000000000 S 1 1.00 3.0283137000 1.0000000000 S 1 1.00 1.7139817000 1.0000000000 S 1 1.00 0.99528170000 1.0000000000 S 1 1.00 0.59049080000 1.0000000000 S 1 1.00 0.35634930000 1.0000000000 S 1 1.00 0.21772060000 1.0000000000 S 1 1.00 0.13536080000 1.0000000000 S 1 1.00 0.84369500000E-01 1.0000000000 P 4 1.00 1138.8086874 0.10492245550 474.01597370 0.25063279170 202.99877500 0.65172076050 89.287994000 0.70812042230 P 1 1.00 40.258820000 1.0000000000 P 1 1.00 18.569298900 1.0000000000 P 1 1.00 8.7423026000 1.0000000000 P 1 1.00 4.1909850000 1.0000000000 P 1 1.00 2.0406572000 1.0000000000 P 1 1.00 1.0065546000 1.0000000000 P 1 1.00 0.50155820000 1.0000000000 P 1 1.00 0.25176060000 1.0000000000 P 1 1.00 0.12693310000 1.0000000000 P 1 1.00 0.64092100000E-01 1.0000000000 D 3 1.00 272.63616470 0.10333704740 113.76137110 0.36782241050 49.089723300 0.92413642340 D 1 1.00 21.850638400 1.0000000000 D 1 1.00 10.004316700 1.0000000000 D 1 1.00 4.6969297000 1.0000000000 D 1 1.00 2.2536441000 1.0000000000 D 1 1.00 1.1011330000 1.0000000000 D 1 1.00 0.54579060000 1.0000000000 D 1 1.00 0.27335000000 1.0000000000 D 1 1.00 0.13776500000 1.0000000000 D 1 1.00 0.69577900000E-01 1.0000000000 F 1 1.00 20.718704800 0.78357965670 F 1 1.00 6.5897516000 0.62129133390 F 1 1.00 2.1054414000 1.0000000000 F 1 1.00 0.71674930000 1.0000000000 F 1 1.00 0.26329690000 1.0000000000 G 1 1.00 7.1749170000 1.0000000000 G 1 1.00 2.3916390000 1.0000000000 G 1 1.00 0.79721300000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Sc 0 S 4 1.00 7401.1069718 0.10136123270 3076.1548162 0.10934157160 1328.0304837 0.39031309750 594.96143470 0.59960760670 S 1 1.00 276.29431170 0.68256627890 S 1 1.00 132.83215310 1.0000000000 S 1 1.00 66.015927800 1.0000000000 S 1 1.00 33.860365000 1.0000000000 S 1 1.00 17.890798300 1.0000000000 S 1 1.00 9.7179410000 1.0000000000 S 1 1.00 5.4143983000 1.0000000000 S 1 1.00 3.0867257000 1.0000000000 S 1 1.00 1.7958801000 1.0000000000 S 1 1.00 1.0633404000 1.0000000000 S 1 1.00 0.63885040000 1.0000000000 S 1 1.00 0.38825360000 1.0000000000 S 1 1.00 0.23792000000 1.0000000000 S 1 1.00 0.14652800000 1.0000000000 S 1 1.00 0.90393500000E-01 1.0000000000 P 2 1.00 1209.5774080 0.10986279520 503.56648730 0.26049312760 P 1 1.00 215.68862450 0.66851272260 P 1 1.00 94.882537300 0.68786934540 P 1 1.00 42.786187200 1.0000000000 P 1 1.00 19.736853500 1.0000000000 P 1 1.00 9.2926461000 1.0000000000 P 1 1.00 4.4550541000 1.0000000000 P 1 1.00 2.1693187000 1.0000000000 P 1 1.00 1.0700432000 1.0000000000 P 1 1.00 0.53320140000 1.0000000000 P 1 1.00 0.26764580000 1.0000000000 P 1 1.00 0.13494240000 1.0000000000 P 1 1.00 0.68136200000E-01 1.0000000000 D 2 1.00 295.17422230 0.10490731470 123.07717930 0.37099485380 D 1 1.00 53.077655100 0.92269023720 D 1 1.00 23.614136700 1.0000000000 D 1 1.00 10.807555300 1.0000000000 D 1 1.00 5.0725646000 1.0000000000 D 1 1.00 2.4333752000 1.0000000000 D 1 1.00 1.1887896000 1.0000000000 D 1 1.00 0.58919350000 1.0000000000 D 1 1.00 0.29507740000 1.0000000000 D 1 1.00 0.14871400000 1.0000000000 D 1 1.00 0.75107700000E-01 1.0000000000 F 2 1.00 79.221293200 0.16870458270 28.200961300 0.60310351540 F 1 1.00 12.096463400 0.77961844100 F 1 1.00 5.6401105000 1.0000000000 F 1 1.00 2.6962967000 1.0000000000 F 1 1.00 1.2813308000 1.0000000000 F 1 1.00 0.58143880000 1.0000000000 F 1 1.00 0.32270480000 1.0000000000 F 1 1.00 0.16241240000 1.0000000000 F 1 1.00 0.82826600000E-01 1.0000000000 G 3 1.00 17.888815600 0.10867162460 7.8402560000 0.34976722770 3.4365053000 0.69871768760 G 1 1.00 1.5063762000 0.61452986700 G 1 1.00 0.66034520000 1.0000000000 G 1 1.00 0.28948190000 1.0000000000 G 1 1.00 0.12690420000 1.0000000000 H 1 1.00 4.1350994700 1.0000000000 H 1 1.00 1.5669712533 1.0000000000 H 1 1.00 0.59379440000 1.0000000000 I 1 1.00 2.5455023078 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ti 0 S 4 1.00 7483.6549554 0.11219563360 3143.3098572 0.11488472220 1369.9603810 0.40723251270 618.96156900 0.60995998370 S 1 1.00 289.58317520 0.66054836250 S 1 1.00 140.11465850 1.0000000000 S 1 1.00 70.010802100 1.0000000000 S 1 1.00 36.066959100 1.0000000000 S 1 1.00 19.121763200 1.0000000000 S 1 1.00 10.412369200 1.0000000000 S 1 1.00 5.8106202000 1.0000000000 S 1 1.00 3.3152447000 1.0000000000 S 1 1.00 1.9289551000 1.0000000000 S 1 1.00 1.1414713000 1.0000000000 S 1 1.00 0.68502100000 1.0000000000 S 1 1.00 0.41566550000 1.0000000000 S 1 1.00 0.25424150000 1.0000000000 S 1 1.00 0.15625700000 1.0000000000 S 1 1.00 0.96190400000E-01 1.0000000000 P 2 1.00 1275.6414308 0.15438929110 530.56489100 0.36376500900 P 1 1.00 227.06575330 0.91860707870 P 1 1.00 99.817663600 1.0000000000 P 1 1.00 44.985531800 1.0000000000 P 1 1.00 20.741665600 1.0000000000 P 1 1.00 9.7621623000 1.0000000000 P 1 1.00 4.6788658000 1.0000000000 P 1 1.00 2.2778600000 1.0000000000 P 1 1.00 1.1234417000 1.0000000000 P 1 1.00 0.55977000000 1.0000000000 P 1 1.00 0.28097320000 1.0000000000 P 1 1.00 0.14166070000 1.0000000000 P 1 1.00 0.71528400000E-01 1.0000000000 D 2 1.00 312.21120990 0.27530572600 130.06816520 0.96135672730 D 1 1.00 56.049660900 1.0000000000 D 1 1.00 24.919738300 1.0000000000 D 1 1.00 11.398525700 1.0000000000 D 1 1.00 5.3473043000 1.0000000000 D 1 1.00 2.5640981000 1.0000000000 D 1 1.00 1.2522073000 1.0000000000 D 1 1.00 0.62043580000 1.0000000000 D 1 1.00 0.31064090000 1.0000000000 D 1 1.00 0.15651940000 1.0000000000 D 1 1.00 0.79031000000E-01 1.0000000000 F 2 1.00 85.392186900 0.18000085170 30.350058900 0.63909241820 F 1 1.00 12.891640000 0.74777040220 F 1 1.00 5.8660783000 1.0000000000 F 1 1.00 2.8161869000 1.0000000000 F 1 1.00 1.3447781000 1.0000000000 F 1 1.00 0.62866980000 1.0000000000 F 1 1.00 0.34526080000 1.0000000000 F 1 1.00 0.17377850000 1.0000000000 F 1 1.00 0.89509300000E-01 1.0000000000 G 3 1.00 19.107490900 0.14474470890 7.4952812000 0.49602644430 3.0969354000 0.73922507140 G 1 1.00 1.3349679000 0.43191785050 G 1 1.00 0.59380300000 1.0000000000 G 1 1.00 0.26927990000 1.0000000000 G 1 1.00 0.12291320000 1.0000000000 H 1 1.00 5.0924358243 1.0000000000 H 1 1.00 1.8927645467 1.0000000000 H 1 1.00 0.70350570000 1.0000000000 I 1 1.00 3.1046387849 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** V 0 S 4 1.00 7246.8833410 0.16592394280 3074.4349276 0.15879327990 1352.5188411 0.55778705750 616.41050480 0.79757603900 S 1 1.00 290.71237050 1.0000000000 S 1 1.00 141.70051970 1.0000000000 S 1 1.00 71.280020400 1.0000000000 S 1 1.00 36.944547700 1.0000000000 S 1 1.00 19.694221000 1.0000000000 S 1 1.00 10.776415100 1.0000000000 S 1 1.00 6.0397647000 1.0000000000 S 1 1.00 3.4590999000 1.0000000000 S 1 1.00 2.0193816000 1.0000000000 S 1 1.00 1.1984875000 1.0000000000 S 1 1.00 0.72110040000 1.0000000000 S 1 1.00 0.43857160000 1.0000000000 S 1 1.00 0.26881970000 1.0000000000 S 1 1.00 0.16554650000 1.0000000000 S 1 1.00 0.10210810000 1.0000000000 P 2 1.00 1334.5791028 0.15790534020 553.82554000 0.37004282130 P 1 1.00 236.55796990 0.91549670340 P 1 1.00 103.81806420 1.0000000000 P 1 1.00 46.724004200 1.0000000000 P 1 1.00 21.519248300 1.0000000000 P 1 1.00 10.119321700 1.0000000000 P 1 1.00 4.8468888000 1.0000000000 P 1 1.00 2.3585762000 1.0000000000 P 1 1.00 1.1629044000 1.0000000000 P 1 1.00 0.57933470000 1.0000000000 P 1 1.00 0.29077160000 1.0000000000 P 1 1.00 0.14659800000 1.0000000000 P 1 1.00 0.74021400000E-01 1.0000000000 D 2 1.00 331.18409300 0.27703840200 137.31450980 0.96085884700 D 1 1.00 58.935739000 1.0000000000 D 1 1.00 26.117434700 1.0000000000 D 1 1.00 11.915653000 1.0000000000 D 1 1.00 5.5790656000 1.0000000000 D 1 1.00 2.6715478000 1.0000000000 D 1 1.00 1.3035104000 1.0000000000 D 1 1.00 0.64552410000 1.0000000000 D 1 1.00 0.32312780000 1.0000000000 D 1 1.00 0.16280160000 1.0000000000 D 1 1.00 0.82203100000E-01 1.0000000000 F 2 1.00 93.009121200 0.27383785940 33.189609100 0.96177587140 F 1 1.00 14.194728800 1.0000000000 F 1 1.00 6.5084919000 1.0000000000 F 1 1.00 3.1108199000 1.0000000000 F 1 1.00 1.4661582000 1.0000000000 F 1 1.00 0.65511980000 1.0000000000 F 1 1.00 0.35943830000 1.0000000000 F 1 1.00 0.18085550000 1.0000000000 F 1 1.00 0.93154500000E-01 1.0000000000 G 3 1.00 32.327836200 0.84655265800E-01 12.828130900 0.33184414350 5.7025233000 0.69018933220 G 1 1.00 2.6423158000 0.63745716420 G 1 1.00 1.2696260000 1.0000000000 G 1 1.00 0.63417220000 1.0000000000 G 1 1.00 0.32308320000 1.0000000000 H 1 1.00 5.8639406665 1.0000000000 H 1 1.00 2.0951478556 1.0000000000 H 1 1.00 0.74858270000 1.0000000000 I 1 1.00 3.5051137945 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cr 0 S 4 1.00 8420.8162493 0.15106942110 3506.0680298 0.15983552740 1516.0533452 0.54694735650 680.18718240 0.80776186060 S 1 1.00 316.28841540 1.0000000000 S 1 1.00 152.23862580 1.0000000000 S 1 1.00 75.739045800 1.0000000000 S 1 1.00 38.882347300 1.0000000000 S 1 1.00 20.559963800 1.0000000000 S 1 1.00 11.174887100 1.0000000000 S 1 1.00 6.2293535000 1.0000000000 S 1 1.00 3.5527626000 1.0000000000 S 1 1.00 2.0676498000 1.0000000000 S 1 1.00 1.2245172000 1.0000000000 S 1 1.00 0.73578690000 1.0000000000 S 1 1.00 0.44720090000 1.0000000000 S 1 1.00 0.27405240000 1.0000000000 S 1 1.00 0.16878240000 1.0000000000 S 1 1.00 0.10412230000 1.0000000000 P 2 1.00 1409.6501487 0.15936964490 580.39985860 0.37580898920 P 1 1.00 246.22873860 0.91289042050 P 1 1.00 107.43978120 1.0000000000 P 1 1.00 48.122386400 1.0000000000 P 1 1.00 22.077378200 1.0000000000 P 1 1.00 10.350294500 1.0000000000 P 1 1.00 4.9462592000 1.0000000000 P 1 1.00 2.4030720000 1.0000000000 P 1 1.00 1.1836106000 1.0000000000 P 1 1.00 0.58930130000 1.0000000000 P 1 1.00 0.29569550000 1.0000000000 P 1 1.00 0.14907060000 1.0000000000 P 1 1.00 0.75269900000E-01 1.0000000000 D 2 1.00 350.76509000 0.27710403850 144.05756800 0.96083992000 D 1 1.00 61.338769000 1.0000000000 D 1 1.00 27.005945300 1.0000000000 D 1 1.00 12.257912100 1.0000000000 D 1 1.00 5.7171227000 1.0000000000 D 1 1.00 2.7301298000 1.0000000000 D 1 1.00 1.3297033000 1.0000000000 D 1 1.00 0.65782010000 1.0000000000 D 1 1.00 0.32913100000 1.0000000000 D 1 1.00 0.16580690000 1.0000000000 D 1 1.00 0.83720500000E-01 1.0000000000 F 2 1.00 100.29027630 0.27572359710 35.476343100 0.96123696250 F 1 1.00 15.087961200 1.0000000000 F 1 1.00 6.7782475000 1.0000000000 F 1 1.00 3.2296397000 1.0000000000 F 1 1.00 1.5180096000 1.0000000000 F 1 1.00 0.66572650000 1.0000000000 F 1 1.00 0.36805350000 1.0000000000 F 1 1.00 0.18512240000 1.0000000000 F 1 1.00 0.95352300000E-01 1.0000000000 G 3 1.00 36.770795100 0.75554041900E-01 15.236872700 0.32125415810 6.6534023000 0.69824763400 G 1 1.00 3.0321668000 0.63524608950 G 1 1.00 1.4263419000 1.0000000000 G 1 1.00 0.68417190000 1.0000000000 G 1 1.00 0.33034490000 1.0000000000 H 1 1.00 6.6485094388 1.0000000000 H 1 1.00 2.2860039774 1.0000000000 H 1 1.00 0.78601290000 1.0000000000 I 1 1.00 3.8985278017 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mn 0 S 4 1.00 9788.4866108 0.13660023300 4008.7557696 0.16334008080 1707.3467639 0.52938590560 755.53022200 0.82122527810 S 1 1.00 346.99674370 1.0000000000 S 1 1.00 165.19176370 1.0000000000 S 1 1.00 81.395927300 1.0000000000 S 1 1.00 41.442134000 1.0000000000 S 1 1.00 21.761540900 1.0000000000 S 1 1.00 11.760767100 1.0000000000 S 1 1.00 6.5264617000 1.0000000000 S 1 1.00 3.7095620000 1.0000000000 S 1 1.00 2.1537198000 1.0000000000 S 1 1.00 1.2735462000 1.0000000000 S 1 1.00 0.76464930000 1.0000000000 S 1 1.00 0.46465560000 1.0000000000 S 1 1.00 0.28481860000 1.0000000000 S 1 1.00 0.17550210000 1.0000000000 S 1 1.00 0.10833220000 1.0000000000 P 2 1.00 1463.0145205 0.39413987870 602.83382780 0.91905046440 P 1 1.00 255.91596090 1.0000000000 P 1 1.00 111.72974550 1.0000000000 P 1 1.00 50.067349400 1.0000000000 P 1 1.00 22.978402400 1.0000000000 P 1 1.00 10.775912200 1.0000000000 P 1 1.00 5.1508015000 1.0000000000 P 1 1.00 2.5028391000 1.0000000000 P 1 1.00 1.2328755000 1.0000000000 P 1 1.00 0.61386510000 1.0000000000 P 1 1.00 0.30802890000 1.0000000000 P 1 1.00 0.15528930000 1.0000000000 P 1 1.00 0.78409900000E-01 1.0000000000 D 2 1.00 369.60918890 0.27884257680 151.25024570 0.96033682500 D 1 1.00 64.206540500 1.0000000000 D 1 1.00 28.198648800 1.0000000000 D 1 1.00 12.774280500 1.0000000000 D 1 1.00 5.9491702000 1.0000000000 D 1 1.00 2.8379600000 1.0000000000 D 1 1.00 1.3812747000 1.0000000000 D 1 1.00 0.68306550000 1.0000000000 D 1 1.00 0.34170200000 1.0000000000 D 1 1.00 0.17213230000 1.0000000000 D 1 1.00 0.86914400000E-01 1.0000000000 F 2 1.00 106.38625990 0.28225855800 37.807641300 0.95933836910 F 1 1.00 16.171535700 1.0000000000 F 1 1.00 7.2306715000 1.0000000000 F 1 1.00 3.4170401000 1.0000000000 F 1 1.00 1.6045253000 1.0000000000 F 1 1.00 0.70733480000 1.0000000000 F 1 1.00 0.38576340000 1.0000000000 F 1 1.00 0.19398950000 1.0000000000 F 1 1.00 0.99919500000E-01 1.0000000000 G 3 1.00 42.507457800 0.81593185200E-01 17.173096300 0.33277631560 7.7297774000 0.68855138800 G 1 1.00 3.6090220000 0.63913962640 G 1 1.00 1.7234279000 1.0000000000 G 1 1.00 0.87056730000 1.0000000000 G 1 1.00 0.43931090000 1.0000000000 H 1 1.00 8.0012528796 1.0000000000 H 1 1.00 2.6007191764 1.0000000000 H 1 1.00 0.84734477000 1.0000000000 I 1 1.00 4.5603442468 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Fe 0 S 4 1.00 10075.767577 0.14076595210 4123.8141279 0.16775467190 1755.2510410 0.53356871690 776.24444640 0.81691354570 S 1 1.00 356.28896950 1.0000000000 S 1 1.00 169.51058970 1.0000000000 S 1 1.00 83.472560000 1.0000000000 S 1 1.00 42.473388400 1.0000000000 S 1 1.00 22.289446200 1.0000000000 S 1 1.00 12.038743900 1.0000000000 S 1 1.00 6.6766745000 1.0000000000 S 1 1.00 3.7926508000 1.0000000000 S 1 1.00 2.2006353000 1.0000000000 S 1 1.00 1.3005078000 1.0000000000 S 1 1.00 0.78037000000 1.0000000000 S 1 1.00 0.47392540000 1.0000000000 S 1 1.00 0.29032740000 1.0000000000 S 1 1.00 0.17878990000 1.0000000000 S 1 1.00 0.11029600000 1.0000000000 P 2 1.00 1528.7316082 0.39391543740 626.35127810 0.91914668480 P 1 1.00 264.59724050 1.0000000000 P 1 1.00 115.03862010 1.0000000000 P 1 1.00 51.371419200 1.0000000000 P 1 1.00 23.510732100 1.0000000000 P 1 1.00 11.001328600 1.0000000000 P 1 1.00 5.2498923000 1.0000000000 P 1 1.00 2.5480226000 1.0000000000 P 1 1.00 1.2541853000 1.0000000000 P 1 1.00 0.62420750000 1.0000000000 P 1 1.00 0.31315830000 1.0000000000 P 1 1.00 0.15786760000 1.0000000000 P 1 1.00 0.79711800000E-01 1.0000000000 D 2 1.00 385.99226310 0.27990362280 156.99926800 0.96002810480 D 1 1.00 66.308046700 1.0000000000 D 1 1.00 29.000408700 1.0000000000 D 1 1.00 13.094271400 1.0000000000 D 1 1.00 6.0830315000 1.0000000000 D 1 1.00 2.8966803000 1.0000000000 D 1 1.00 1.4082242000 1.0000000000 D 1 1.00 0.69593210000 1.0000000000 D 1 1.00 0.34803490000 1.0000000000 D 1 1.00 0.17530930000 1.0000000000 D 1 1.00 0.88518600000E-01 1.0000000000 F 2 1.00 112.41100300 0.28889166410 40.062476500 0.95736179500 F 1 1.00 17.195275900 1.0000000000 F 1 1.00 7.6948910000 1.0000000000 F 1 1.00 3.6191544000 1.0000000000 F 1 1.00 1.6841143000 1.0000000000 F 1 1.00 0.74224540000 1.0000000000 F 1 1.00 0.39759780000 1.0000000000 F 1 1.00 0.19990660000 1.0000000000 F 1 1.00 0.10297590000 1.0000000000 G 3 1.00 46.935837700 0.87702944600E-01 19.023965700 0.34588764800 8.5803671000 0.70400378750 G 1 1.00 4.0100647000 0.61404282880 G 1 1.00 1.9343461000 1.0000000000 G 1 1.00 0.96704210000 1.0000000000 G 1 1.00 0.49258230000 1.0000000000 H 1 1.00 9.3539962852 1.0000000000 H 1 1.00 2.9154343657 1.0000000000 H 1 1.00 0.90867660000 1.0000000000 I 1 1.00 5.2221606857 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Co 0 S 4 1.00 10681.945622 0.13552329820 4311.8060438 0.17551538050 1811.9989277 0.53427667190 792.05259070 0.81570596710 S 1 1.00 359.73086030 1.0000000000 S 1 1.00 169.54159720 1.0000000000 S 1 1.00 82.795918500 1.0000000000 S 1 1.00 41.825610800 1.0000000000 S 1 1.00 21.814586300 1.0000000000 S 1 1.00 11.721831700 1.0000000000 S 1 1.00 6.4738351000 1.0000000000 S 1 1.00 3.6654054000 1.0000000000 S 1 1.00 2.1215801000 1.0000000000 S 1 1.00 1.2516094000 1.0000000000 S 1 1.00 0.75017970000 1.0000000000 S 1 1.00 0.45529730000 1.0000000000 S 1 1.00 0.27883520000 1.0000000000 S 1 1.00 0.17170030000 1.0000000000 S 1 1.00 0.10592240000 1.0000000000 P 2 1.00 1557.7963751 0.39243862140 630.15607020 0.91977819520 P 1 1.00 263.27137260 1.0000000000 P 1 1.00 113.38767640 1.0000000000 P 1 1.00 50.238102000 1.0000000000 P 1 1.00 22.846201700 1.0000000000 P 1 1.00 10.637216400 1.0000000000 P 1 1.00 5.0571995000 1.0000000000 P 1 1.00 2.4480253000 1.0000000000 P 1 1.00 1.2028999000 1.0000000000 P 1 1.00 0.59809880000 1.0000000000 P 1 1.00 0.29992870000 1.0000000000 P 1 1.00 0.15118180000 1.0000000000 P 1 1.00 0.76335900000E-01 1.0000000000 D 2 1.00 392.17544220 0.28142678680 158.05977040 0.95958270290 D 1 1.00 66.244486300 1.0000000000 D 1 1.00 28.791345800 1.0000000000 D 1 1.00 12.935822500 1.0000000000 D 1 1.00 5.9871856000 1.0000000000 D 1 1.00 2.8436179000 1.0000000000 D 1 1.00 1.3801307000 1.0000000000 D 1 1.00 0.68143440000 1.0000000000 D 1 1.00 0.34066860000 1.0000000000 D 1 1.00 0.17159930000 1.0000000000 D 1 1.00 0.86655500000E-01 1.0000000000 F 2 1.00 117.41445380 0.29955181600 41.781685800 0.95408003310 F 1 1.00 17.978471400 1.0000000000 F 1 1.00 7.9363928000 1.0000000000 F 1 1.00 3.6932116000 1.0000000000 F 1 1.00 1.6914194000 1.0000000000 F 1 1.00 0.72996190000 1.0000000000 F 1 1.00 0.38917750000 1.0000000000 F 1 1.00 0.19299360000 1.0000000000 F 1 1.00 0.98037900000E-01 1.0000000000 G 3 1.00 44.977435600 0.12680357770 18.760541600 0.47555476860 8.0865939000 0.87049900330 G 1 1.00 3.5786396000 1.0000000000 G 1 1.00 1.6144489000 1.0000000000 G 1 1.00 0.73692160000 1.0000000000 G 1 1.00 0.33769800000 1.0000000000 H 1 1.00 9.3259890859 1.0000000000 H 1 1.00 2.8245402122 1.0000000000 H 1 1.00 0.85546180000 1.0000000000 I 1 1.00 5.1324098815 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ni 0 S 4 1.00 12568.452328 0.12515013080 5031.5531517 0.17092277490 2098.4934844 0.51805781970 910.98513100 0.82869713720 S 1 1.00 411.19404270 1.0000000000 S 1 1.00 192.73602100 1.0000000000 S 1 1.00 93.673677200 1.0000000000 S 1 1.00 47.127397300 1.0000000000 S 1 1.00 24.495927800 1.0000000000 S 1 1.00 13.126245700 1.0000000000 S 1 1.00 7.2339005000 1.0000000000 S 1 1.00 4.0892890000 1.0000000000 S 1 1.00 2.3644300000 1.0000000000 S 1 1.00 1.3940447000 1.0000000000 S 1 1.00 0.83537850000 1.0000000000 S 1 1.00 0.50705910000 1.0000000000 S 1 1.00 0.31063870000 1.0000000000 S 1 1.00 0.19137440000 1.0000000000 S 1 1.00 0.11812050000 1.0000000000 P 2 1.00 1651.5234335 0.39749632470 673.15399300 0.91760376630 P 1 1.00 283.09073860 1.0000000000 P 1 1.00 122.60824210 1.0000000000 P 1 1.00 54.577349600 1.0000000000 P 1 1.00 24.913518100 1.0000000000 P 1 1.00 11.634173100 1.0000000000 P 1 1.00 5.5434784000 1.0000000000 P 1 1.00 2.6876339000 1.0000000000 P 1 1.00 1.3219852000 1.0000000000 P 1 1.00 0.65769130000 1.0000000000 P 1 1.00 0.32989830000 1.0000000000 P 1 1.00 0.16629910000 1.0000000000 P 1 1.00 0.83969000000E-01 1.0000000000 D 2 1.00 417.59552060 0.28338189590 168.75330100 0.95900714340 D 1 1.00 70.883582100 1.0000000000 D 1 1.00 30.863071400 1.0000000000 D 1 1.00 13.886051200 1.0000000000 D 1 1.00 6.4336096000 1.0000000000 D 1 1.00 3.0577866000 1.0000000000 D 1 1.00 1.4846949000 1.0000000000 D 1 1.00 0.73320040000 1.0000000000 D 1 1.00 0.36655520000 1.0000000000 D 1 1.00 0.18462330000 1.0000000000 D 1 1.00 0.93221500000E-01 1.0000000000 F 2 1.00 132.27406500 0.29045405150 47.418487200 0.95688894020 F 1 1.00 20.435010900 1.0000000000 F 1 1.00 9.1185153000 1.0000000000 F 1 1.00 4.2551704000 1.0000000000 F 1 1.00 1.9454244000 1.0000000000 F 1 1.00 0.85902690000 1.0000000000 F 1 1.00 0.44647560000 1.0000000000 F 1 1.00 0.22041730000 1.0000000000 F 1 1.00 0.11143380000 1.0000000000 G 3 1.00 55.100511900 0.10697581900 21.336895200 0.41915892300 9.5934350000 0.69684773090 G 1 1.00 4.4292164000 0.57207098450 G 1 1.00 2.0409024000 1.0000000000 G 1 1.00 0.98787700000 1.0000000000 G 1 1.00 0.47654720000 1.0000000000 H 1 1.00 11.449128764 1.0000000000 H 1 1.00 3.4665509924 1.0000000000 H 1 1.00 1.0495974000 1.0000000000 I 1 1.00 6.2999197358 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cu 0 S 4 1.00 13154.773788 0.12483602180 5234.9469050 0.17466952170 2171.2439054 0.52085031890 937.75342990 0.82620909650 S 1 1.00 421.29720250 1.0000000000 S 1 1.00 196.63377300 1.0000000000 S 1 1.00 95.203923000 1.0000000000 S 1 1.00 47.735237700 1.0000000000 S 1 1.00 24.738302000 1.0000000000 S 1 1.00 13.222158000 1.0000000000 S 1 1.00 7.2708750000 1.0000000000 S 1 1.00 4.1026961000 1.0000000000 S 1 1.00 2.3686256000 1.0000000000 S 1 1.00 1.3948246000 1.0000000000 S 1 1.00 0.83503510000 1.0000000000 S 1 1.00 0.50645760000 1.0000000000 S 1 1.00 0.31007380000 1.0000000000 S 1 1.00 0.19092190000 1.0000000000 S 1 1.00 0.11778020000 1.0000000000 P 2 1.00 1699.9508358 0.39833009820 688.60457270 0.91724213430 P 1 1.00 288.03329660 1.0000000000 P 1 1.00 124.17826200 1.0000000000 P 1 1.00 55.065566300 1.0000000000 P 1 1.00 25.058705500 1.0000000000 P 1 1.00 11.673631800 1.0000000000 P 1 1.00 5.5521750000 1.0000000000 P 1 1.00 2.6883929000 1.0000000000 P 1 1.00 1.3212553000 1.0000000000 P 1 1.00 0.65701600000 1.0000000000 P 1 1.00 0.32948950000 1.0000000000 P 1 1.00 0.16608410000 1.0000000000 P 1 1.00 0.83860500000E-01 1.0000000000 D 2 1.00 472.33551230 0.28338189590 155.38595120 0.95900714340 D 1 1.00 64.925930900 1.0000000000 D 1 1.00 29.881915100 1.0000000000 D 1 1.00 14.804201500 1.0000000000 D 1 1.00 6.4439904000 1.0000000000 D 1 1.00 3.0570706000 1.0000000000 D 1 1.00 1.4825524000 1.0000000000 D 1 1.00 0.73163360000 1.0000000000 D 1 1.00 0.36565620000 1.0000000000 D 1 1.00 0.18415490000 1.0000000000 D 1 1.00 0.92984300000E-01 1.0000000000 F 2 1.00 139.11186630 0.29681149600 49.807887700 0.95493608990 F 1 1.00 21.434763900 1.0000000000 F 1 1.00 9.4252553000 1.0000000000 F 1 1.00 4.3346328000 1.0000000000 F 1 1.00 1.9439700000 1.0000000000 F 1 1.00 0.87198350000 1.0000000000 F 1 1.00 0.45251650000 1.0000000000 F 1 1.00 0.22225260000 1.0000000000 F 1 1.00 0.11179000000 1.0000000000 G 3 1.00 58.046159500 0.10697581900 24.533711400 0.41915892300 10.736122100 0.69684773090 G 1 1.00 4.8310946000 1.0000000000 G 1 1.00 2.2187485000 1.0000000000 G 1 1.00 1.0317571000 1.0000000000 G 1 1.00 0.48179710000 1.0000000000 H 1 1.00 7.4301842578 1.0000000000 H 1 1.00 2.6524453098 1.0000000000 H 1 1.00 0.94687640000 1.0000000000 I 1 1.00 4.4393870506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Zn 0 S 4 1.00 13633.685831 0.12135297150 5322.9270430 0.18178498540 2169.1328768 0.52752149860 921.82771570 0.82094381290 S 1 1.00 408.11919630 1.0000000000 S 1 1.00 187.99777220 1.0000000000 S 1 1.00 89.971293900 1.0000000000 S 1 1.00 44.657502500 1.0000000000 S 1 1.00 22.944008100 1.0000000000 S 1 1.00 12.174800500 1.0000000000 S 1 1.00 6.6556733000 1.0000000000 S 1 1.00 3.7382364000 1.0000000000 S 1 1.00 2.1507187000 1.0000000000 S 1 1.00 1.2633873000 1.0000000000 S 1 1.00 0.75513570000 1.0000000000 S 1 1.00 0.45757910000 1.0000000000 S 1 1.00 0.28003350000 1.0000000000 S 1 1.00 0.17240730000 1.0000000000 S 1 1.00 0.10635860000 1.0000000000 P 2 1.00 1755.8281517 0.39008540930 694.02439470 0.92077867780 P 1 1.00 284.19283410 1.0000000000 P 1 1.00 120.32411410 1.0000000000 P 1 1.00 52.558510200 1.0000000000 P 1 1.00 23.628000400 1.0000000000 P 1 1.00 10.902879900 1.0000000000 P 1 1.00 5.1489663000 1.0000000000 P 1 1.00 2.4808533000 1.0000000000 P 1 1.00 1.2154418000 1.0000000000 P 1 1.00 0.60338240000 1.0000000000 P 1 1.00 0.30240390000 1.0000000000 P 1 1.00 0.15243440000 1.0000000000 P 1 1.00 0.76986600000E-01 1.0000000000 D 2 1.00 459.81164380 0.28338189590 190.05553160 0.95900714340 D 1 1.00 80.720176200 1.0000000000 D 1 1.00 35.149680700 1.0000000000 D 1 1.00 15.655005800 1.0000000000 D 1 1.00 7.1130249000 1.0000000000 D 1 1.00 3.2879756000 1.0000000000 D 1 1.00 1.5417514000 1.0000000000 D 1 1.00 0.73112810000 1.0000000000 D 1 1.00 0.34954410000 1.0000000000 D 1 1.00 0.16793520000 1.0000000000 D 1 1.00 0.80815500000E-01 1.0000000000 F 2 1.00 284.50251070 0.72709762400E-01 106.70709050 0.39582957710 F 1 1.00 45.159984800 0.91544100650 F 1 1.00 20.527265400 1.0000000000 F 1 1.00 9.3305750000 1.0000000000 F 1 1.00 4.2411704000 1.0000000000 F 1 1.00 1.8535901000 1.0000000000 F 1 1.00 0.82538840000 1.0000000000 F 1 1.00 0.37517650000 1.0000000000 F 1 1.00 0.65496800000E-01 1.0000000000 G 3 1.00 63.677919600 0.10697581900 26.741171300 0.41915892300 11.706523100 0.69684773090 G 1 1.00 5.2997701000 1.0000000000 G 1 1.00 2.4592898000 1.0000000000 G 1 1.00 1.1585798000 1.0000000000 G 1 1.00 0.54859560000 1.0000000000 H 1 1.00 7.6530892578 1.0000000000 H 1 1.00 2.7320183098 1.0000000000 H 1 1.00 0.97528269000 1.0000000000 I 1 1.00 4.5725686506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ga 0 S 4 1.00 15084.392895 0.14339727980 6293.1784189 0.15249165500 2720.6741623 0.53779354740 1217.8278876 0.81667717960 S 1 1.00 563.86853570 1.0000000000 S 1 1.00 269.75503360 1.0000000000 S 1 1.00 133.17188140 1.0000000000 S 1 1.00 67.746990400 1.0000000000 S 1 1.00 35.458050300 1.0000000000 S 1 1.00 19.060242700 1.0000000000 S 1 1.00 10.502685100 1.0000000000 S 1 1.00 5.9201047000 1.0000000000 S 1 1.00 3.4060080000 1.0000000000 S 1 1.00 1.9953272000 1.0000000000 S 1 1.00 1.1872425000 1.0000000000 S 1 1.00 0.71560340000 1.0000000000 S 1 1.00 0.43573000000 1.0000000000 S 1 1.00 0.26726470000 1.0000000000 S 1 1.00 0.16465870000 1.0000000000 S 1 1.00 0.10159420000 1.0000000000 P 2 1.00 1858.1588882 0.38307038560 720.06939540 0.92371915630 P 1 1.00 289.80216120 1.0000000000 P 1 1.00 120.89235050 1.0000000000 P 1 1.00 52.153186900 1.0000000000 P 1 1.00 23.208178600 1.0000000000 P 1 1.00 10.623103000 1.0000000000 P 1 1.00 4.9861507000 1.0000000000 P 1 1.00 2.3917971000 1.0000000000 P 1 1.00 1.1683332000 1.0000000000 P 1 1.00 0.57895010000 1.0000000000 P 1 1.00 0.28988280000 1.0000000000 P 1 1.00 0.14605970000 1.0000000000 P 1 1.00 0.73748200000E-01 1.0000000000 D 2 1.00 626.05947320 0.28630709810 266.05991910 0.95813790530 D 1 1.00 116.26815880 1.0000000000 D 1 1.00 52.144046500 1.0000000000 D 1 1.00 23.948561400 1.0000000000 D 1 1.00 11.237719000 1.0000000000 D 1 1.00 5.3743123000 1.0000000000 D 1 1.00 2.6125789000 1.0000000000 D 1 1.00 1.2874019000 1.0000000000 D 1 1.00 0.64121310000 1.0000000000 D 1 1.00 0.32183850000 1.0000000000 D 1 1.00 0.16229110000 1.0000000000 D 1 1.00 0.81964700000E-01 1.0000000000 F 2 1.00 293.62891890 0.18177877790 108.27822690 0.98333945100 F 1 1.00 45.687331000 1.0000000000 F 1 1.00 20.766968200 1.0000000000 F 1 1.00 9.4395308000 1.0000000000 F 1 1.00 4.2906957000 1.0000000000 F 1 1.00 1.8661215000 1.0000000000 F 1 1.00 0.84761480000 1.0000000000 F 1 1.00 0.38527950000 1.0000000000 F 1 1.00 0.60287900000E-01 1.0000000000 G 2 1.00 74.881344200 0.22412126140 31.932708500 0.97456126550 G 1 1.00 14.201305200 1.0000000000 G 1 1.00 6.5335420000 1.0000000000 G 1 1.00 3.0817932000 1.0000000000 G 1 1.00 1.4760161000 1.0000000000 G 1 1.00 0.71057890000 1.0000000000 H 1 1.00 9.3870333000 1.0000000000 H 1 1.00 3.1290111000 1.0000000000 H 1 1.00 1.0430037000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ge 0 S 4 1.00 16034.583407 0.14440644530 6706.0420415 0.15204538110 2905.3506754 0.53794351530 1302.8414702 0.81648377510 S 1 1.00 604.12132590 1.0000000000 S 1 1.00 289.34341170 1.0000000000 S 1 1.00 142.95932520 1.0000000000 S 1 1.00 72.762277100 1.0000000000 S 1 1.00 38.090031800 1.0000000000 S 1 1.00 20.472639600 1.0000000000 S 1 1.00 11.276379500 1.0000000000 S 1 1.00 6.3519255000 1.0000000000 S 1 1.00 3.6510716000 1.0000000000 S 1 1.00 2.1364376000 1.0000000000 S 1 1.00 1.2694976000 1.0000000000 S 1 1.00 0.76402850000 1.0000000000 S 1 1.00 0.46445360000 1.0000000000 S 1 1.00 0.28438900000 1.0000000000 S 1 1.00 0.17489480000 1.0000000000 S 1 1.00 0.10771450000 1.0000000000 P 2 1.00 2729.8036551 0.16277058470 1180.1471294 0.35951671430 P 1 1.00 522.19427510 0.91883266640 P 1 1.00 236.12998610 1.0000000000 P 1 1.00 108.93706240 1.0000000000 P 1 1.00 51.184683800 1.0000000000 P 1 1.00 24.447404000 1.0000000000 P 1 1.00 11.846756700 1.0000000000 P 1 1.00 5.8122820000 1.0000000000 P 1 1.00 2.8810197000 1.0000000000 P 1 1.00 1.4395957000 1.0000000000 P 1 1.00 0.72351650000 1.0000000000 P 1 1.00 0.36489810000 1.0000000000 P 1 1.00 0.18424720000 1.0000000000 D 2 1.00 658.86055710 0.28702693310 279.21347680 0.95792251240 D 1 1.00 121.72490050 1.0000000000 D 1 1.00 54.482822200 1.0000000000 D 1 1.00 24.982431300 1.0000000000 D 1 1.00 11.708074200 1.0000000000 D 1 1.00 5.5939567000 1.0000000000 D 1 1.00 2.7175312000 1.0000000000 D 1 1.00 1.3385340000 1.0000000000 D 1 1.00 0.66651270000 1.0000000000 D 1 1.00 0.33449810000 1.0000000000 D 1 1.00 0.16866900000 1.0000000000 D 1 1.00 0.85185300000E-01 1.0000000000 F 2 1.00 337.88149020 0.65364934000E-01 142.90659740 0.33095492310 F 1 1.00 62.892148200 0.94137997870 F 1 1.00 28.587339500 1.0000000000 F 1 1.00 13.124187300 1.0000000000 F 1 1.00 5.9655395000 1.0000000000 F 1 1.00 2.6345387000 1.0000000000 F 1 1.00 1.1331344000 1.0000000000 F 1 1.00 0.56024970000 1.0000000000 F 1 1.00 0.25465900000 1.0000000000 G 2 1.00 77.889874000 0.22982148260 33.233503700 0.97323280160 G 1 1.00 14.664659400 1.0000000000 G 1 1.00 6.6477295000 1.0000000000 G 1 1.00 3.0735002000 1.0000000000 G 1 1.00 1.4381707000 1.0000000000 G 1 1.00 0.67567950000 1.0000000000 H 1 1.00 9.3945258000 1.0000000000 H 1 1.00 3.1315082000 1.0000000000 H 1 1.00 1.0438362000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** As 0 S 4 1.00 16166.206311 0.14631580410 7549.9401970 0.53595290100E-01 3621.1930419 0.41183298420 1782.2195879 0.47289940380 S 1 1.00 899.21410950 0.76320310360 S 1 1.00 464.63275250 1.0000000000 S 1 1.00 245.59219890 1.0000000000 S 1 1.00 132.63283580 1.0000000000 S 1 1.00 73.089252400 1.0000000000 S 1 1.00 41.040933300 1.0000000000 S 1 1.00 23.447656500 1.0000000000 S 1 1.00 13.608832800 1.0000000000 S 1 1.00 8.0106486000 1.0000000000 S 1 1.00 4.7741266000 1.0000000000 S 1 1.00 2.8755746000 1.0000000000 S 1 1.00 1.7472671000 1.0000000000 S 1 1.00 1.0689953000 1.0000000000 S 1 1.00 0.65725630000 1.0000000000 S 1 1.00 0.40530720000 1.0000000000 S 1 1.00 0.25018710000 1.0000000000 P 2 1.00 2866.0997513 0.16254516450 1234.1755180 0.36166434820 P 1 1.00 544.24440800 0.91802939420 P 1 1.00 245.39382890 1.0000000000 P 1 1.00 112.94198450 1.0000000000 P 1 1.00 52.964946500 1.0000000000 P 1 1.00 25.260048200 1.0000000000 P 1 1.00 12.226959500 1.0000000000 P 1 1.00 5.9941338000 1.0000000000 P 1 1.00 2.9696591000 1.0000000000 P 1 1.00 1.4834623000 1.0000000000 P 1 1.00 0.74546760000 1.0000000000 P 1 1.00 0.37595680000 1.0000000000 P 1 1.00 0.18983100000 1.0000000000 D 2 1.00 689.49304890 0.28877268180 291.75648820 0.95739769070 D 1 1.00 127.03089860 1.0000000000 D 1 1.00 56.797475600 1.0000000000 D 1 1.00 26.021470300 1.0000000000 D 1 1.00 12.186859100 1.0000000000 D 1 1.00 5.8198022000 1.0000000000 D 1 1.00 2.8262531000 1.0000000000 D 1 1.00 1.3917709000 1.0000000000 D 1 1.00 0.69293430000 1.0000000000 D 1 1.00 0.34773960000 1.0000000000 D 1 1.00 0.17534450000 1.0000000000 D 1 1.00 0.88557200000E-01 1.0000000000 F 2 1.00 255.53724480 0.27356107270 113.01203850 0.96185463530 F 1 1.00 51.438740200 1.0000000000 F 1 1.00 24.020590200 1.0000000000 F 1 1.00 11.468873200 1.0000000000 F 1 1.00 5.5784122000 1.0000000000 F 1 1.00 2.7533956000 1.0000000000 F 1 1.00 1.3735143000 1.0000000000 F 1 1.00 0.68958100000 1.0000000000 F 1 1.00 0.34695300000 1.0000000000 G 2 1.00 99.653849300 0.19204238500 37.442909700 0.98138663250 G 1 1.00 16.233159100 1.0000000000 G 1 1.00 7.3807274000 1.0000000000 G 1 1.00 3.4534966000 1.0000000000 G 1 1.00 1.5864066000 1.0000000000 G 1 1.00 0.64556570000 1.0000000000 H 1 1.00 9.6994863000 1.0000000000 H 1 1.00 3.2331621100 1.0000000000 H 1 1.00 1.0777207000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Se 0 S 4 1.00 16815.984018 0.15026093310 7876.3343642 0.51528326100E-01 3787.8461342 0.41831261320 1868.7712507 0.47254509560 S 1 1.00 944.94788730 0.75926423190 S 1 1.00 489.21729790 1.0000000000 S 1 1.00 259.03220620 1.0000000000 S 1 1.00 140.10082300 1.0000000000 S 1 1.00 77.303788900 1.0000000000 S 1 1.00 43.454427700 1.0000000000 S 1 1.00 24.848672100 1.0000000000 S 1 1.00 14.432287600 1.0000000000 S 1 1.00 8.5000817000 1.0000000000 S 1 1.00 5.0679077000 1.0000000000 S 1 1.00 3.0534111000 1.0000000000 S 1 1.00 1.8556719000 1.0000000000 S 1 1.00 1.1354388000 1.0000000000 S 1 1.00 0.69814120000 1.0000000000 S 1 1.00 0.43052460000 1.0000000000 S 1 1.00 0.26575320000 1.0000000000 P 2 1.00 2975.3156289 0.16500430840 1282.6080248 0.36411930490 P 1 1.00 566.13493430 0.91661917390 P 1 1.00 255.46720990 1.0000000000 P 1 1.00 117.65560650 1.0000000000 P 1 1.00 55.204659200 1.0000000000 P 1 1.00 26.339069600 1.0000000000 P 1 1.00 12.753172700 1.0000000000 P 1 1.00 6.2534560000 1.0000000000 P 1 1.00 3.0985677000 1.0000000000 P 1 1.00 1.5479800000 1.0000000000 P 1 1.00 0.77791660000 1.0000000000 P 1 1.00 0.39232500000 1.0000000000 P 1 1.00 0.19809580000 1.0000000000 D 2 1.00 866.57283680 0.21373884750 311.48704580 0.97689083580 D 1 1.00 132.03531990 1.0000000000 D 1 1.00 60.209780500 1.0000000000 D 1 1.00 27.691545600 1.0000000000 D 1 1.00 12.405927900 1.0000000000 D 1 1.00 6.1052246000 1.0000000000 D 1 1.00 2.9644177000 1.0000000000 D 1 1.00 1.4596026000 1.0000000000 D 1 1.00 0.72660830000 1.0000000000 D 1 1.00 0.36459100000 1.0000000000 D 1 1.00 0.18381830000 1.0000000000 D 1 1.00 0.92825200000E-01 1.0000000000 F 2 1.00 271.85445940 0.27739752740 121.69636500 0.96075522990 F 1 1.00 55.785745300 1.0000000000 F 1 1.00 26.115694200 1.0000000000 F 1 1.00 12.449745600 1.0000000000 F 1 1.00 6.0252518000 1.0000000000 F 1 1.00 2.9509252000 1.0000000000 F 1 1.00 1.4577091000 1.0000000000 F 1 1.00 0.72383030000 1.0000000000 F 1 1.00 0.36004470000 1.0000000000 G 2 1.00 100.57878020 0.20006795080 38.140177200 0.97978202430 G 1 1.00 16.554291500 1.0000000000 G 1 1.00 7.4302135000 1.0000000000 G 1 1.00 3.3447284000 1.0000000000 G 1 1.00 1.3351146000 1.0000000000 G 1 1.00 0.61448600000 1.0000000000 H 1 1.00 9.6679431000 1.0000000000 H 1 1.00 3.2226477000 1.0000000000 H 1 1.00 1.0742159000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Br 0 S 4 1.00 18095.306651 0.14506290520 8408.8418054 0.57914268600E-01 4014.7685139 0.41229943020 1967.7342548 0.48231698540 S 1 1.00 989.10621810 0.75695587490 S 1 1.00 509.37696250 1.0000000000 S 1 1.00 268.45069660 1.0000000000 S 1 1.00 144.60619430 1.0000000000 S 1 1.00 79.512228000 1.0000000000 S 1 1.00 44.564895700 1.0000000000 S 1 1.00 25.422121000 1.0000000000 S 1 1.00 14.736715700 1.0000000000 S 1 1.00 8.6663048000 1.0000000000 S 1 1.00 5.1612221000 1.0000000000 S 1 1.00 3.1071865000 1.0000000000 S 1 1.00 1.8873939000 1.0000000000 S 1 1.00 1.1545163000 1.0000000000 S 1 1.00 0.70978000000 1.0000000000 S 1 1.00 0.43768780000 1.0000000000 S 1 1.00 0.27017490000 1.0000000000 P 2 1.00 3076.1003663 0.16516913640 1316.0389161 0.36872103550 P 1 1.00 577.11225560 0.91474802780 P 1 1.00 258.98790940 1.0000000000 P 1 1.00 118.73403350 1.0000000000 P 1 1.00 55.506313200 1.0000000000 P 1 1.00 26.407304600 1.0000000000 P 1 1.00 12.758945400 1.0000000000 P 1 1.00 6.2468981000 1.0000000000 P 1 1.00 3.0923127000 1.0000000000 P 1 1.00 1.5440040000 1.0000000000 P 1 1.00 0.77572730000 1.0000000000 P 1 1.00 0.39119680000 1.0000000000 P 1 1.00 0.19752610000 1.0000000000 D 2 1.00 826.57090330 0.26185277420 298.35450060 0.96510783060 D 1 1.00 133.24663470 1.0000000000 D 1 1.00 63.670862400 1.0000000000 D 1 1.00 29.183414800 1.0000000000 D 1 1.00 13.061101800 1.0000000000 D 1 1.00 6.4290003000 1.0000000000 D 1 1.00 3.1059673000 1.0000000000 D 1 1.00 1.5194996000 1.0000000000 D 1 1.00 0.75074290000 1.0000000000 D 1 1.00 0.37356830000 1.0000000000 D 1 1.00 0.18668630000 1.0000000000 D 1 1.00 0.93428100000E-01 1.0000000000 F 2 1.00 313.25257010 0.22693818380 120.08071100 0.97390916450 F 1 1.00 55.096696300 1.0000000000 F 1 1.00 27.041381900 1.0000000000 F 1 1.00 13.017646500 1.0000000000 F 1 1.00 6.2809991000 1.0000000000 F 1 1.00 2.8802464000 1.0000000000 F 1 1.00 1.3853710000 1.0000000000 F 1 1.00 0.73729230000 1.0000000000 F 1 1.00 0.36492270000 1.0000000000 G 2 1.00 112.13741210 0.19755964640 42.959550200 0.98029086810 G 1 1.00 18.858800200 1.0000000000 G 1 1.00 8.5794370000 1.0000000000 G 1 1.00 3.9274925000 1.0000000000 G 1 1.00 1.6240220000 1.0000000000 G 1 1.00 0.76155100000 1.0000000000 H 1 1.00 9.4347027000 1.0000000000 H 1 1.00 3.1449009000 1.0000000000 H 1 1.00 1.0483003000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Kr 0 S 4 1.00 20628.649582 0.14506290520 9586.0796582 0.57914268600E-01 4576.8361058 0.41229943020 2243.2170505 0.48231698540 S 1 1.00 1127.5810886 0.75695587490 S 1 1.00 580.68973725 1.0000000000 S 1 1.00 306.03379412 1.0000000000 S 1 1.00 164.85106150 1.0000000000 S 1 1.00 90.643939920 1.0000000000 S 1 1.00 50.803981098 1.0000000000 S 1 1.00 28.981217940 1.0000000000 S 1 1.00 16.799855898 1.0000000000 S 1 1.00 9.8795874720 1.0000000000 S 1 1.00 5.8837931940 1.0000000000 S 1 1.00 3.5421926100 1.0000000000 S 1 1.00 2.1516290460 1.0000000000 S 1 1.00 1.3161485820 1.0000000000 S 1 1.00 0.80914920000 1.0000000000 S 1 1.00 0.49896409200 1.0000000000 S 1 1.00 0.30799938600 1.0000000000 P 2 1.00 3506.7544176 0.16516913640 1500.2843644 0.36872103550 P 1 1.00 657.90797138 0.91474802780 P 1 1.00 295.24621672 1.0000000000 P 1 1.00 135.35679819 1.0000000000 P 1 1.00 63.277197048 1.0000000000 P 1 1.00 30.104327244 1.0000000000 P 1 1.00 14.545197756 1.0000000000 P 1 1.00 7.1214638340 1.0000000000 P 1 1.00 3.5252364780 1.0000000000 P 1 1.00 1.7601645600 1.0000000000 P 1 1.00 0.88432912200 1.0000000000 P 1 1.00 0.44596435200 1.0000000000 P 1 1.00 0.22517975400 1.0000000000 D 2 1.00 942.29082976 0.26185277420 340.12413068 0.96510783060 D 1 1.00 151.90116356 1.0000000000 D 1 1.00 72.584783136 1.0000000000 D 1 1.00 33.269092872 1.0000000000 D 1 1.00 14.889656052 1.0000000000 D 1 1.00 7.3290603420 1.0000000000 D 1 1.00 3.5408027220 1.0000000000 D 1 1.00 1.7322295440 1.0000000000 D 1 1.00 0.85584690600 1.0000000000 D 1 1.00 0.42586786200 1.0000000000 D 1 1.00 0.21282238200 1.0000000000 D 1 1.00 0.10650803400 1.0000000000 F 2 1.00 357.10792991 0.22693818380 136.89201054 0.97390916450 F 1 1.00 62.810233782 1.0000000000 F 1 1.00 30.827175366 1.0000000000 F 1 1.00 14.840117010 1.0000000000 F 1 1.00 7.1603389740 1.0000000000 F 1 1.00 3.2834808960 1.0000000000 F 1 1.00 1.5793229400 1.0000000000 F 1 1.00 0.84051322200 1.0000000000 F 1 1.00 0.41601187800 1.0000000000 G 2 1.00 127.83664979 0.19755964640 48.973887228 0.98029086810 G 1 1.00 21.499032228 1.0000000000 G 1 1.00 9.7805581800 1.0000000000 G 1 1.00 4.4773414500 1.0000000000 G 1 1.00 1.8513850800 1.0000000000 G 1 1.00 0.86816814000 1.0000000000 H 1 1.00 10.755561078 1.0000000000 H 1 1.00 3.5851870260 1.0000000000 H 1 1.00 1.1950623420 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rb 0 S 2 1.00 9.5346795000 0.12225820470 4.8140494000 -0.99249832810 S 1 1.00 2.5266538000 1.0000000000 S 1 1.00 1.3740211000 1.0000000000 S 1 1.00 0.77135760000 1.0000000000 S 1 1.00 0.44520580000 1.0000000000 S 1 1.00 0.26301080000 1.0000000000 S 1 1.00 0.15827560000 1.0000000000 S 1 1.00 0.96534000000E-01 1.0000000000 S 1 1.00 0.59358200000E-01 1.0000000000 S 1 1.00 0.36598600000E-01 1.0000000000 P 2 1.00 13.302411500 0.68175631000E-02 5.9531249000 -0.18169532550 P 1 1.00 2.7813521000 0.98333124100 P 1 1.00 1.3509777000 1.0000000000 P 1 1.00 0.67897790000 1.0000000000 P 1 1.00 0.35121430000 1.0000000000 P 1 1.00 0.18589740000 1.0000000000 P 1 1.00 0.10005750000 1.0000000000 P 1 1.00 0.54406400000E-01 1.0000000000 P 1 1.00 0.29684900000E-01 1.0000000000 D 2 1.00 6.5097165000 0.12139937060 3.1193471000 -0.99260374410 D 1 1.00 1.5396996000 1.0000000000 D 1 1.00 0.77916630000 1.0000000000 D 1 1.00 0.40219040000 1.0000000000 D 1 1.00 0.21061420000 1.0000000000 D 1 1.00 0.11126020000 1.0000000000 D 1 1.00 0.58947500000E-01 1.0000000000 F 1 1.00 0.79079850000 0.91315159890 F 1 1.00 0.31905040000 0.40762011410 F 1 1.00 0.70411300000E-01 1.0000000000 G 1 1.00 0.90732009000 1.0000000000 G 1 1.00 0.32440031000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sr 0 S 2 1.00 5.3293264000 0.82127224840 3.2886020000 -0.57053649660 S 1 1.00 2.0293587000 1.0000000000 S 1 1.00 1.2523157000 1.0000000000 S 1 1.00 0.77281460000 1.0000000000 S 1 1.00 0.47691650000 1.0000000000 S 1 1.00 0.29431600000 1.0000000000 S 1 1.00 0.18163050000 1.0000000000 S 1 1.00 0.11208990000 1.0000000000 S 1 1.00 0.69174400000E-01 1.0000000000 S 1 1.00 0.42689900000E-01 1.0000000000 P 2 1.00 13.723756100 0.18118277670 7.6217887000 -0.98344944020 P 1 1.00 4.2330144000 1.0000000000 P 1 1.00 2.3509875000 1.0000000000 P 1 1.00 1.3057423000 1.0000000000 P 1 1.00 0.72522030000 1.0000000000 P 1 1.00 0.40279730000 1.0000000000 P 1 1.00 0.22372070000 1.0000000000 P 1 1.00 0.12425890000 1.0000000000 P 1 1.00 0.69016000000E-01 1.0000000000 D 2 1.00 7.6111904000 0.11586698470 3.5334978000 -0.99326473910 D 1 1.00 1.7186455000 1.0000000000 D 1 1.00 0.86986100000 1.0000000000 D 1 1.00 0.45461860000 1.0000000000 D 1 1.00 0.24326420000 1.0000000000 D 1 1.00 0.13205880000 1.0000000000 D 1 1.00 0.72038200000E-01 1.0000000000 F 1 1.00 1.2064167000 0.78345164520 F 1 1.00 0.53935650000 0.62145274930 F 1 1.00 0.24453740000 1.0000000000 G 1 1.00 1.1921137500 1.0000000000 G 1 1.00 0.39737120000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Y 0 S 3 1.00 29.069272700 0.61894993000E-02 17.937801400 -0.50561890100E-01 11.069091500 0.27832141500 S 1 1.00 6.8306451000 -0.95802407210 S 1 1.00 4.2151955000 -0.46176320100E-01 S 1 1.00 2.6012328000 1.0000000000 S 1 1.00 1.6052605000 1.0000000000 S 1 1.00 0.99063990000 1.0000000000 S 1 1.00 0.61134940000 1.0000000000 S 1 1.00 0.37728160000 1.0000000000 S 1 1.00 0.23283260000 1.0000000000 S 1 1.00 0.14368880000 1.0000000000 S 1 1.00 0.88675200000E-01 1.0000000000 P 3 1.00 49.663355000 0.62102523000E-02 27.581345300 -0.31888912400E-01 15.318030700 0.11732808690 P 1 1.00 8.5074160000 -0.43304119700 P 1 1.00 4.7249672000 0.65511351960 P 1 1.00 2.6242516000 0.60702573930 P 1 1.00 1.4575277000 1.0000000000 P 1 1.00 0.80952830000 1.0000000000 P 1 1.00 0.44962470000 1.0000000000 P 1 1.00 0.24972990000 1.0000000000 P 1 1.00 0.13870500000 1.0000000000 P 1 1.00 0.77039600000E-01 1.0000000000 D 2 1.00 16.661479800 0.52904818700E-01 9.2533179000 -0.28805596840 D 1 1.00 5.1391386000 0.89781054470 D 1 1.00 2.8542428000 0.32887849580 D 1 1.00 1.5852510000 1.0000000000 D 1 1.00 0.88046180000 1.0000000000 D 1 1.00 0.48902060000 1.0000000000 D 1 1.00 0.27161070000 1.0000000000 D 1 1.00 0.15085800000 1.0000000000 D 1 1.00 0.83789600000E-01 1.0000000000 F 2 1.00 15.688602100 0.35030446000E-02 8.3260472000 -0.18549980600E-01 F 1 1.00 4.4187848000 0.14164133040 F 1 1.00 2.3448821000 -0.31799844550 F 1 1.00 1.1839648000 -0.85990002170 F 1 1.00 0.56879370000 -0.37286767320 F 1 1.00 0.30184780000 1.0000000000 F 1 1.00 0.15241110000 1.0000000000 F 1 1.00 0.80882200000E-01 1.0000000000 G 1 1.00 2.5096221000 0.11643007970 G 1 1.00 1.2671094000 0.48964455510 G 1 1.00 0.63977930000 0.66726907690 G 1 1.00 0.32303800000 0.54903936580 G 1 1.00 0.17143060000 1.0000000000 G 1 1.00 0.90986800000E-01 1.0000000000 H 1 1.00 1.4404342592 1.0000000000 H 1 1.00 0.42320717860 1.0000000000 H 1 1.00 0.12434050000 1.0000000000 I 1 1.00 0.70251630000 1.0000000000 I 1 1.00 0.20640299430 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Zr 0 S 3 1.00 10.140566400 0.88736807200E-01 6.2574482000 -0.63913005350 3.8613576000 0.76396240340 S 1 1.00 2.3828120000 1.0000000000 S 1 1.00 1.4704348000 1.0000000000 S 1 1.00 0.90741780000 1.0000000000 S 1 1.00 0.55998130000 1.0000000000 S 1 1.00 0.34557620000 1.0000000000 S 1 1.00 0.21326400000 1.0000000000 S 1 1.00 0.13161150000 1.0000000000 S 1 1.00 0.81221600000E-01 1.0000000000 S 1 1.00 0.50124600000E-01 1.0000000000 S 1 1.00 0.30933600000E-01 1.0000000000 P 3 1.00 51.030833600 0.13355930300E-01 28.340796600 -0.69479547800E-01 15.739812100 0.25759042160 P 1 1.00 8.7416674000 -0.96366041020 P 1 1.00 4.8550690000 1.0000000000 P 1 1.00 2.6965102000 1.0000000000 P 1 1.00 1.4976607000 1.0000000000 P 1 1.00 0.83181860000 1.0000000000 P 1 1.00 0.46200510000 1.0000000000 P 1 1.00 0.25660620000 1.0000000000 P 1 1.00 0.14252420000 1.0000000000 P 1 1.00 0.79160900000E-01 1.0000000000 D 2 1.00 17.117652700 0.37203766000E-01 9.5066635000 -0.26480042960 D 1 1.00 5.2798425000 0.94778983960 D 1 1.00 2.9323888000 -0.17375566790 D 1 1.00 1.6286534000 1.0000000000 D 1 1.00 0.90456790000 1.0000000000 D 1 1.00 0.50240950000 1.0000000000 D 1 1.00 0.27904710000 1.0000000000 D 1 1.00 0.15498830000 1.0000000000 D 1 1.00 0.86083700000E-01 1.0000000000 F 2 1.00 13.579958400 0.16395346900E-01 7.3343668000 -0.58300197000E-01 F 1 1.00 4.0210026000 -0.91815076300E-01 F 1 1.00 2.0302320000 0.70055330850 F 1 1.00 1.0775168000 0.70507257310 F 1 1.00 0.57188340000 1.0000000000 F 1 1.00 0.30348750000 1.0000000000 F 1 1.00 0.15323900000 1.0000000000 F 1 1.00 0.81321500000E-01 1.0000000000 G 1 1.00 4.0701890000 1.0000000000 G 1 1.00 1.9340867000 1.0000000000 G 1 1.00 0.92330320000 1.0000000000 G 1 1.00 0.45661780000 1.0000000000 G 1 1.00 0.23987950000 1.0000000000 G 1 1.00 0.10534020000 1.0000000000 H 1 1.00 2.2964877252 1.0000000000 H 1 1.00 1.1057649858 1.0000000000 H 1 1.00 0.53242880000 1.0000000000 I 1 1.00 0.91659021420 1.0000000000 I 1 1.00 0.44134066900 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nb 0 S 3 1.00 10.445925700 0.69295718700E-01 6.4458765000 -0.54193406960 3.9776333000 0.83755929200 S 1 1.00 2.4545647000 1.0000000000 S 1 1.00 1.5147135000 1.0000000000 S 1 1.00 0.93474250000 1.0000000000 S 1 1.00 0.57684390000 1.0000000000 S 1 1.00 0.35598250000 1.0000000000 S 1 1.00 0.21968590000 1.0000000000 S 1 1.00 0.13557460000 1.0000000000 S 1 1.00 0.83667400000E-01 1.0000000000 S 1 1.00 0.51634000000E-01 1.0000000000 S 1 1.00 0.31865100000E-01 1.0000000000 P 3 1.00 51.649358200 0.63876253000E-02 28.684304200 -0.34242154100E-01 15.930588100 0.18348195420 P 1 1.00 8.8476217000 -0.98240574390 P 1 1.00 4.9139154000 1.0000000000 P 1 1.00 2.7291936000 1.0000000000 P 1 1.00 1.5158132000 1.0000000000 P 1 1.00 0.84190070000 1.0000000000 P 1 1.00 0.46760490000 1.0000000000 P 1 1.00 0.25971640000 1.0000000000 P 1 1.00 0.14425170000 1.0000000000 P 1 1.00 0.80120400000E-01 1.0000000000 D 2 1.00 17.419079000 0.28374136500E-01 9.6740673000 -0.23232477930 D 1 1.00 5.3728157000 0.85305759750 D 1 1.00 2.9840255000 -0.46638271910 D 1 1.00 1.6573325000 1.0000000000 D 1 1.00 0.92049650000 1.0000000000 D 1 1.00 0.51125650000 1.0000000000 D 1 1.00 0.28396080000 1.0000000000 D 1 1.00 0.15771750000 1.0000000000 D 1 1.00 0.87599500000E-01 1.0000000000 F 2 1.00 15.115294700 0.22459531200E-01 8.0217891000 -0.80554868500E-01 F 1 1.00 4.2573095000 -0.55579057100E-01 F 1 1.00 2.1495450000 0.76154379460 F 1 1.00 1.1408405000 0.64028782580 F 1 1.00 0.60549190000 1.0000000000 F 1 1.00 0.32132290000 1.0000000000 F 1 1.00 0.16224460000 1.0000000000 F 1 1.00 0.86100600000E-01 1.0000000000 G 1 1.00 4.7948284000 1.0000000000 G 1 1.00 2.2705538000 1.0000000000 G 1 1.00 1.0823993000 1.0000000000 G 1 1.00 0.51847090000 1.0000000000 G 1 1.00 0.24906620000 1.0000000000 G 1 1.00 0.11976330000 1.0000000000 H 1 1.00 2.6601892559 1.0000000000 H 1 1.00 1.1823321177 1.0000000000 H 1 1.00 0.52549240000 1.0000000000 I 1 1.00 1.8753468691 1.0000000000 I 1 1.00 0.63608850000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Mo 0 S 3 1.00 19.244093500 0.89017767100E-01 11.874969600 -0.51332129000E-01 7.3278280000 -0.99470641380 S 1 1.00 4.5219423000 1.0000000000 S 1 1.00 2.7904935000 1.0000000000 S 1 1.00 1.7220372000 1.0000000000 S 1 1.00 1.0626954000 1.0000000000 S 1 1.00 0.65581170000 1.0000000000 S 1 1.00 0.40471820000 1.0000000000 S 1 1.00 0.24976350000 1.0000000000 S 1 1.00 0.15413700000 1.0000000000 S 1 1.00 0.95123100000E-01 1.0000000000 S 1 1.00 0.58703700000E-01 1.0000000000 P 3 1.00 55.309586900 0.62934612000E-02 30.717071300 -0.33988999900E-01 17.059539100 0.18358407980 P 1 1.00 9.4746250000 -0.98239606360 P 1 1.00 5.2621492000 1.0000000000 P 1 1.00 2.9226030000 1.0000000000 P 1 1.00 1.6232342000 1.0000000000 P 1 1.00 0.90156360000 1.0000000000 P 1 1.00 0.50074260000 1.0000000000 P 1 1.00 0.27812170000 1.0000000000 P 1 1.00 0.15447440000 1.0000000000 P 1 1.00 0.85798300000E-01 1.0000000000 D 2 1.00 9.6300117000 0.18087530870 5.3482381000 -0.98350603590 D 1 1.00 2.9703223000 1.0000000000 D 1 1.00 1.6496969000 1.0000000000 D 1 1.00 0.91624430000 1.0000000000 D 1 1.00 0.50888980000 1.0000000000 D 1 1.00 0.28264440000 1.0000000000 D 1 1.00 0.15698570000 1.0000000000 D 1 1.00 0.87193000000E-01 1.0000000000 D 1 1.00 0.48428800000E-01 1.0000000000 F 2 1.00 18.833031100 0.16803697200E-01 9.5085489000 -0.55424698000E-01 F 1 1.00 4.8008444000 -0.13570254310 F 1 1.00 2.4239795000 0.80561762550 F 1 1.00 1.2239023000 0.57376894300 F 1 1.00 0.64957630000 1.0000000000 F 1 1.00 0.34471760000 1.0000000000 F 1 1.00 0.17405720000 1.0000000000 F 1 1.00 0.92369400000E-01 1.0000000000 G 1 1.00 5.4241407000 0.36404733700E-01 G 1 1.00 2.5727409000 -0.66555942500 G 1 1.00 1.2203011000 -0.74545646900 G 1 1.00 0.57881810000 1.0000000000 G 1 1.00 0.27454890000 1.0000000000 G 1 1.00 0.13022610000 1.0000000000 H 1 1.00 3.1098489738 1.0000000000 H 1 1.00 1.4334019474 1.0000000000 H 1 1.00 0.66068840000 1.0000000000 I 1 1.00 2.1682827876 1.0000000000 I 1 1.00 0.77200630000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tc 0 S 3 1.00 20.080465100 0.78824279000E-02 12.391070100 0.12320487560 7.6463043000 -0.99234995140 S 1 1.00 4.7184714000 1.0000000000 S 1 1.00 2.9117717000 1.0000000000 S 1 1.00 1.7968790000 1.0000000000 S 1 1.00 1.1088814000 1.0000000000 S 1 1.00 0.68431400000 1.0000000000 S 1 1.00 0.42230780000 1.0000000000 S 1 1.00 0.26061850000 1.0000000000 S 1 1.00 0.16083600000 1.0000000000 S 1 1.00 0.10024990000 1.0000000000 S 1 1.00 0.50553700000E-01 1.0000000000 P 3 1.00 55.162513600 0.78295291000E-02 30.635391700 -0.28438549600E-01 17.014176200 0.13131831580 P 1 1.00 9.4494311000 -0.99090133080 P 1 1.00 5.2481566000 1.0000000000 P 1 1.00 2.9148315000 1.0000000000 P 1 1.00 1.6189179000 1.0000000000 P 1 1.00 0.89916630000 1.0000000000 P 1 1.00 0.49941110000 1.0000000000 P 1 1.00 0.27738210000 1.0000000000 P 1 1.00 0.15406360000 1.0000000000 P 1 1.00 0.85570100000E-01 1.0000000000 D 2 1.00 10.031509200 0.14019487730 5.5712185000 -0.99012392980 D 1 1.00 3.0941619000 1.0000000000 D 1 1.00 1.7184766000 1.0000000000 D 1 1.00 0.95444460000 1.0000000000 D 1 1.00 0.53010660000 1.0000000000 D 1 1.00 0.29442850000 1.0000000000 D 1 1.00 0.16353080000 1.0000000000 D 1 1.00 0.90828200000E-01 1.0000000000 D 1 1.00 0.50447900000E-01 1.0000000000 F 2 1.00 20.799549200 0.10801159550 10.501418000 -0.32664782210 F 1 1.00 5.3021417000 -0.93895404340 F 1 1.00 2.6770880000 1.0000000000 F 1 1.00 1.3517004000 1.0000000000 F 1 1.00 0.68250100000 1.0000000000 F 1 1.00 0.36219010000 1.0000000000 F 1 1.00 0.18287960000 1.0000000000 F 1 1.00 0.97051300000E-01 1.0000000000 G 1 1.00 5.8928531000 0.32874487600E-01 G 1 1.00 2.6977834000 -0.72173446250 G 1 1.00 1.2350907000 -0.69138891640 G 1 1.00 0.56545490000 1.0000000000 G 1 1.00 0.25888180000 1.0000000000 G 1 1.00 0.11852400000 1.0000000000 H 1 1.00 3.6896895342 1.0000000000 H 1 1.00 1.6637772958 1.0000000000 H 1 1.00 0.75024060000 1.0000000000 I 1 1.00 2.7751992433 1.0000000000 I 1 1.00 0.95962450000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ru 0 S 3 1.00 21.190796400 0.18569573100E-01 13.076223200 0.84919807400E-01 8.0690998000 -0.99621473450 S 1 1.00 4.9793750000 1.0000000000 S 1 1.00 3.0727755000 1.0000000000 S 1 1.00 1.8962358000 1.0000000000 S 1 1.00 1.1701960000 1.0000000000 S 1 1.00 0.72215260000 1.0000000000 S 1 1.00 0.44565890000 1.0000000000 S 1 1.00 0.27502920000 1.0000000000 S 1 1.00 0.16972930000 1.0000000000 S 1 1.00 0.10474560000 1.0000000000 S 1 1.00 0.64642100000E-01 1.0000000000 P 3 1.00 59.777294300 0.27582794000E-02 33.198284700 -0.11283131500E-01 18.437546700 -0.83664170300E-01 P 1 1.00 10.239950700 0.99642630910 P 1 1.00 5.6872065000 1.0000000000 P 1 1.00 3.1586802000 1.0000000000 P 1 1.00 1.7543532000 1.0000000000 P 1 1.00 0.97438860000 1.0000000000 P 1 1.00 0.54119080000 1.0000000000 P 1 1.00 0.30058740000 1.0000000000 P 1 1.00 0.16695230000 1.0000000000 P 1 1.00 0.92728700000E-01 1.0000000000 D 2 1.00 11.099656500 0.13394767170 6.0268465000 -0.99098840620 D 1 1.00 3.2897082000 1.0000000000 D 1 1.00 1.8039154000 1.0000000000 D 1 1.00 0.99304130000 1.0000000000 D 1 1.00 0.54841330000 1.0000000000 D 1 1.00 0.30362150000 1.0000000000 D 1 1.00 0.16839640000 1.0000000000 D 1 1.00 0.93497400000E-01 1.0000000000 D 1 1.00 0.51930400000E-01 1.0000000000 F 2 1.00 22.601536660 0.10801159550 12.110284600 -0.32664782210 F 1 1.00 6.4888647000 1.0000000000 F 1 1.00 3.0480059000 1.0000000000 F 1 1.00 1.4899979000 1.0000000000 F 1 1.00 0.66044410000 1.0000000000 F 1 1.00 0.36245940000 1.0000000000 F 1 1.00 0.18209620000 1.0000000000 F 1 1.00 0.97478800000E-01 1.0000000000 G 1 1.00 6.6553623000 0.44354986000E-01 G 1 1.00 3.0752028000 -0.71878611420 G 1 1.00 1.4209739000 -0.69381493010 G 1 1.00 0.65660740000 1.0000000000 G 1 1.00 0.30341000000 1.0000000000 G 1 1.00 0.14020240000 1.0000000000 H 1 1.00 4.3021889116 1.0000000000 H 1 1.00 1.8689379626 1.0000000000 H 1 1.00 0.81189580000 1.0000000000 I 1 1.00 2.9845462582 1.0000000000 I 1 1.00 0.98194130000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Rh 0 S 3 1.00 22.115812100 0.36594078100E-01 13.647023500 0.42157505100E-01 8.4213303000 -0.99844059320 S 1 1.00 5.1967335000 1.0000000000 S 1 1.00 3.2069076000 1.0000000000 S 1 1.00 1.9790098000 1.0000000000 S 1 1.00 1.2212772000 1.0000000000 S 1 1.00 0.75367580000 1.0000000000 S 1 1.00 0.46511270000 1.0000000000 S 1 1.00 0.28703470000 1.0000000000 S 1 1.00 0.17713830000 1.0000000000 S 1 1.00 0.10931800000 1.0000000000 S 1 1.00 0.67463800000E-01 1.0000000000 P 3 1.00 61.825854200 0.22638352100E-01 34.335985400 -0.96606487100E-01 19.069398900 0.77235423200E-01 P 1 1.00 10.590872500 0.99206319410 P 1 1.00 5.8821063000 1.0000000000 P 1 1.00 3.2669278000 1.0000000000 P 1 1.00 1.8144746000 1.0000000000 P 1 1.00 1.0077808000 1.0000000000 P 1 1.00 0.55973730000 1.0000000000 P 1 1.00 0.31088840000 1.0000000000 P 1 1.00 0.17267370000 1.0000000000 P 1 1.00 0.95906500000E-01 1.0000000000 D 2 1.00 12.442076800 0.13141365970 6.5758313000 -0.99132761990 D 1 1.00 3.5153400000 1.0000000000 D 1 1.00 1.8981390000 1.0000000000 D 1 1.00 1.0337097000 1.0000000000 D 1 1.00 0.56692860000 1.0000000000 D 1 1.00 0.31264570000 1.0000000000 D 1 1.00 0.17309910000 1.0000000000 D 1 1.00 0.96066400000E-01 1.0000000000 D 1 1.00 0.53357300000E-01 1.0000000000 F 2 1.00 14.445846400 0.52150940000E-03 7.0648583000 0.99999986400 F 1 1.00 3.3361511000 1.0000000000 F 1 1.00 1.6177066000 1.0000000000 F 1 1.00 0.68513030000 1.0000000000 F 1 1.00 0.37819810000 1.0000000000 F 1 1.00 0.18947840000 1.0000000000 F 1 1.00 0.10136770000 1.0000000000 F 1 1.00 0.55496100000E-01 1.0000000000 G 1 1.00 17.887411300 1.0000000000 G 1 1.00 3.3589032000 1.0000000000 G 1 1.00 1.5443903000 1.0000000000 G 1 1.00 0.71010730000 1.0000000000 G 1 1.00 0.32650910000 1.0000000000 G 1 1.00 0.11613800000 1.0000000000 H 1 1.00 4.8812211669 1.0000000000 H 1 1.00 2.0408373667 1.0000000000 H 1 1.00 0.85327360000 1.0000000000 I 1 1.00 3.5555108989 1.0000000000 I 1 1.00 1.1115830000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pd 0 S 3 1.00 37.955322200 0.34618844200E-01 23.421123800 -0.18525037730 14.452750100 0.19855029700 S 1 1.00 8.9186730000 0.96180123360 S 1 1.00 5.5037188000 1.0000000000 S 1 1.00 3.3963915000 1.0000000000 S 1 1.00 2.0959650000 1.0000000000 S 1 1.00 1.2934640000 1.0000000000 S 1 1.00 0.79822990000 1.0000000000 S 1 1.00 0.49261110000 1.0000000000 S 1 1.00 0.30400610000 1.0000000000 S 1 1.00 0.18761230000 1.0000000000 S 1 1.00 0.11578200000 1.0000000000 P 3 1.00 61.868317100 0.54165888500E-01 34.359567900 -0.26605836620 19.082496100 0.60682315240 P 1 1.00 10.598146500 0.74702387110 P 1 1.00 5.8861462000 1.0000000000 P 1 1.00 3.2691716000 1.0000000000 P 1 1.00 1.8157208000 1.0000000000 P 1 1.00 1.0084730000 1.0000000000 P 1 1.00 0.56012180000 1.0000000000 P 1 1.00 0.31110200000 1.0000000000 P 1 1.00 0.17279230000 1.0000000000 P 1 1.00 0.95972400000E-01 1.0000000000 D 2 1.00 20.533775400 0.78198698100E-01 11.403882200 -0.63265823900E-01 D 1 1.00 6.3335261000 -0.99492833870 D 1 1.00 3.5175975000 1.0000000000 D 1 1.00 1.9536793000 1.0000000000 D 1 1.00 1.0850900000 1.0000000000 D 1 1.00 0.60267400000 1.0000000000 D 1 1.00 0.33473570000 1.0000000000 D 1 1.00 0.18591890000 1.0000000000 D 1 1.00 0.10326320000 1.0000000000 F 2 1.00 22.745316700 0.21070402570 11.483810300 -0.96522099700 F 1 1.00 6.0939129000 0.15476511410 F 1 1.00 3.0768587000 1.0000000000 F 1 1.00 1.4781500000 1.0000000000 F 1 1.00 0.74634790000 1.0000000000 F 1 1.00 0.39607240000 1.0000000000 F 1 1.00 0.19998770000 1.0000000000 F 1 1.00 0.10613030000 1.0000000000 G 1 1.00 8.4529232000 0.49739639400E-01 G 1 1.00 4.3105639000 -0.61070402210 G 1 1.00 2.1764574000 -0.79029523950 G 1 1.00 1.0989391000 1.0000000000 G 1 1.00 0.55488310000 1.0000000000 G 1 1.00 0.28297770000 1.0000000000 H 1 1.00 5.3216627761 1.0000000000 H 1 1.00 2.1592147134 1.0000000000 H 1 1.00 0.87608110000 1.0000000000 I 1 1.00 3.8016977035 1.0000000000 I 1 1.00 1.1419372000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ag 0 S 3 1.00 20.932285600 0.26891310210 12.916703700 -0.92127685690 7.9706633000 0.28095319250 S 1 1.00 4.9186306000 1.0000000000 S 1 1.00 3.0352901000 1.0000000000 S 1 1.00 1.8731032000 1.0000000000 S 1 1.00 1.1559206000 1.0000000000 S 1 1.00 0.71334290000 1.0000000000 S 1 1.00 0.44022220000 1.0000000000 S 1 1.00 0.27167410000 1.0000000000 S 1 1.00 0.16765870000 1.0000000000 S 1 1.00 0.10346780000 1.0000000000 S 1 1.00 0.63853500000E-01 1.0000000000 P 3 1.00 59.345781100 0.54404972500E-01 32.958636800 -0.28081829870 18.304451900 0.95821771120 P 1 1.00 10.166031800 1.0000000000 P 1 1.00 5.6461523000 1.0000000000 P 1 1.00 3.1358787000 1.0000000000 P 1 1.00 1.7416890000 1.0000000000 P 1 1.00 0.96735480000 1.0000000000 P 1 1.00 0.53728410000 1.0000000000 P 1 1.00 0.29841750000 1.0000000000 P 1 1.00 0.16574710000 1.0000000000 P 1 1.00 0.92059300000E-01 1.0000000000 D 2 1.00 15.370354700 0.12284699680 7.5063300000 -0.99242562210 D 1 1.00 3.7725723000 1.0000000000 D 1 1.00 1.9451305000 1.0000000000 D 1 1.00 1.0253688000 1.0000000000 D 1 1.00 0.55061020000 1.0000000000 D 1 1.00 0.30002700000 1.0000000000 D 1 1.00 0.16522330000 1.0000000000 D 1 1.00 0.91572000000E-01 1.0000000000 D 1 1.00 0.50861000000E-01 1.0000000000 F 2 1.00 20.384174900 0.41391028200E-01 10.818019400 -0.21778276870 F 1 1.00 5.7406093000 0.23116862200 F 1 1.00 2.8984733000 0.94732175980 F 1 1.00 1.3247064000 1.0000000000 F 1 1.00 0.70307730000 1.0000000000 F 1 1.00 0.37310960000 1.0000000000 F 1 1.00 0.18839310000 1.0000000000 F 1 1.00 0.99977200000E-01 1.0000000000 G 1 1.00 9.2469927000 0.38723840900E-01 G 1 1.00 4.6688112000 -0.62290899640 G 1 1.00 2.3573410000 -0.78133529700 G 1 1.00 1.1902710000 1.0000000000 G 1 1.00 0.60099890000 1.0000000000 G 1 1.00 0.30346110000 1.0000000000 H 1 1.00 5.1689245728 1.0000000000 H 1 1.00 2.0892713979 1.0000000000 H 1 1.00 0.84448030000 1.0000000000 I 1 1.00 3.2573762650 1.0000000000 I 1 1.00 0.97348100000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cd 0 S 3 1.00 31.968165400 0.17554517100E-01 19.726623700 -0.19042677090 12.172941200 0.98154443800 S 1 1.00 7.5118217000 1.0000000000 S 1 1.00 4.6355499000 1.0000000000 S 1 1.00 2.8606371000 1.0000000000 S 1 1.00 1.7653428000 1.0000000000 S 1 1.00 1.0894301000 1.0000000000 S 1 1.00 0.67231530000 1.0000000000 S 1 1.00 0.41490550000 1.0000000000 S 1 1.00 0.25605150000 1.0000000000 S 1 1.00 0.15801790000 1.0000000000 S 1 1.00 0.97518300000E-01 1.0000000000 P 3 1.00 53.225259200 0.48748157200E-01 29.559506300 -0.26258805800 16.416654700 0.96367584230 P 1 1.00 9.1175761000 1.0000000000 P 1 1.00 5.0638464000 1.0000000000 P 1 1.00 2.8124654000 1.0000000000 P 1 1.00 1.5620630000 1.0000000000 P 1 1.00 0.86758840000 1.0000000000 P 1 1.00 0.48187230000 1.0000000000 P 1 1.00 0.26764070000 1.0000000000 P 1 1.00 0.14865300000 1.0000000000 P 1 1.00 0.82565000000E-01 1.0000000000 D 2 1.00 17.746880800 0.12284699680 9.8561192000 -0.99242562210 D 1 1.00 5.4739243000 1.0000000000 D 1 1.00 3.0401805000 1.0000000000 D 1 1.00 1.6885211000 1.0000000000 D 1 1.00 0.93781890000 1.0000000000 D 1 1.00 0.52087760000 1.0000000000 D 1 1.00 0.28930460000 1.0000000000 D 1 1.00 0.16068550000 1.0000000000 D 1 1.00 0.89248000000E-01 1.0000000000 F 2 1.00 17.940404400 0.11371763740 9.6174651000 -0.99351310960 F 1 1.00 5.0534869000 1.0000000000 F 1 1.00 2.5517851000 1.0000000000 F 1 1.00 1.1663405000 1.0000000000 F 1 1.00 0.62529160000 1.0000000000 F 1 1.00 0.32857620000 1.0000000000 F 1 1.00 0.16592290000 1.0000000000 F 1 1.00 0.87189200000E-01 1.0000000000 G 1 1.00 9.9761619000 0.36358315500E-01 G 1 1.00 5.0370019000 -0.63175254670 G 1 1.00 2.5432543000 -0.73380451170 G 1 1.00 1.2841446000 -0.24717955250 G 1 1.00 0.64839840000 1.0000000000 G 1 1.00 0.32739440000 1.0000000000 H 1 1.00 4.8827462892 1.0000000000 H 1 1.00 1.9223154192 1.0000000000 H 1 1.00 0.75680700000 1.0000000000 I 1 1.00 2.9029079055 1.0000000000 I 1 1.00 0.83762040000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** In 0 S 3 1.00 30.181222000 0.69329592000E-02 18.623952900 0.12380769240 11.492503100 -0.99228201100 S 1 1.00 7.0919290000 1.0000000000 S 1 1.00 4.3764339000 1.0000000000 S 1 1.00 2.7007344000 1.0000000000 S 1 1.00 1.6666644000 1.0000000000 S 1 1.00 1.0285336000 1.0000000000 S 1 1.00 0.63473450000 1.0000000000 S 1 1.00 0.39171330000 1.0000000000 S 1 1.00 0.24173880000 1.0000000000 S 1 1.00 0.14918510000 1.0000000000 S 1 1.00 0.92067200000E-01 1.0000000000 P 3 1.00 50.786138200 0.24418991200E-01 28.204901100 -0.18462039470 15.664338900 0.98250650010 P 1 1.00 8.6997506000 1.0000000000 P 1 1.00 4.8317887000 1.0000000000 P 1 1.00 2.6835803000 1.0000000000 P 1 1.00 1.4904793000 1.0000000000 P 1 1.00 0.82783000000 1.0000000000 P 1 1.00 0.45978980000 1.0000000000 P 1 1.00 0.25537570000 1.0000000000 P 1 1.00 0.14184080000 1.0000000000 P 1 1.00 0.78781300000E-01 1.0000000000 D 2 1.00 30.733784600 0.91984077200E-01 17.068585800 -0.99576047800 D 1 1.00 9.4795460000 1.0000000000 D 1 1.00 5.2648383000 1.0000000000 D 1 1.00 2.9240786000 1.0000000000 D 1 1.00 1.6240468000 1.0000000000 D 1 1.00 0.90201250000 1.0000000000 D 1 1.00 0.50099120000 1.0000000000 D 1 1.00 0.27825960000 1.0000000000 D 1 1.00 0.15455090000 1.0000000000 D 1 1.00 0.85840800000E-01 1.0000000000 F 2 1.00 39.295192900 0.37131114800E-01 17.861450900 -0.11762873630 F 1 1.00 3.8220893000 0.99236322020 F 1 1.00 1.7832282000 1.0000000000 F 1 1.00 0.66555390000 1.0000000000 F 1 1.00 0.34657980000 1.0000000000 F 1 1.00 0.15753630000 1.0000000000 F 1 1.00 0.82035300000E-01 1.0000000000 G 2 1.00 13.208971600 0.35837930000E-03 5.5040883000 0.68719610380 G 1 1.00 2.7790828000 1.0000000000 G 1 1.00 1.3893240000 1.0000000000 G 1 1.00 0.70852110000 1.0000000000 G 1 1.00 0.35775200000 1.0000000000 H 1 1.00 4.6768938958 1.0000000000 H 1 1.00 1.8270475140 1.0000000000 H 1 1.00 0.71374350000 0.76147015990 ! Weigend,Gulde,Pollak 2012 **** Sn 0 S 3 1.00 31.722785300 0.24729442900E-01 19.575206800 0.58573819200E-01 12.079504600 -0.99797673440 S 1 1.00 7.4541627000 1.0000000000 S 1 1.00 4.5999686000 1.0000000000 S 1 1.00 2.8386796000 1.0000000000 S 1 1.00 1.7517925000 1.0000000000 S 1 1.00 1.0810679000 1.0000000000 S 1 1.00 0.66715480000 1.0000000000 S 1 1.00 0.41172080000 1.0000000000 S 1 1.00 0.25408610000 1.0000000000 S 1 1.00 0.15680500000 1.0000000000 S 1 1.00 0.96769700000E-01 1.0000000000 P 3 1.00 52.985891900 0.19669697100E-01 29.426569800 -0.15863412330 16.342824900 0.98714148830 P 1 1.00 9.0765721000 1.0000000000 P 1 1.00 5.0410731000 1.0000000000 P 1 1.00 2.7998171000 1.0000000000 P 1 1.00 1.5550380000 1.0000000000 P 1 1.00 0.86368670000 1.0000000000 P 1 1.00 0.47970520000 1.0000000000 P 1 1.00 0.26643710000 1.0000000000 P 1 1.00 0.14798450000 1.0000000000 P 1 1.00 0.82193700000E-01 1.0000000000 D 2 1.00 32.020621500 0.55416097600E-01 17.783254900 -0.99846334740 D 1 1.00 9.8764587000 1.0000000000 D 1 1.00 5.4852794000 1.0000000000 D 1 1.00 3.0465111000 1.0000000000 D 1 1.00 1.6920464000 1.0000000000 D 1 1.00 0.93978020000 1.0000000000 D 1 1.00 0.52196790000 1.0000000000 D 1 1.00 0.28991040000 1.0000000000 D 1 1.00 0.16102200000 1.0000000000 D 1 1.00 0.89435000000E-01 1.0000000000 F 2 1.00 15.649368000 0.10305583480 8.5543315000 -0.83183255100E-01 F 1 1.00 3.8883324000 -0.99119122320 F 1 1.00 1.7381424000 1.0000000000 F 1 1.00 0.70483190000 1.0000000000 F 1 1.00 0.36517020000 1.0000000000 F 1 1.00 0.16598640000 1.0000000000 F 1 1.00 0.90732300000E-01 1.0000000000 G 2 1.00 11.764078300 0.35837930000E-03 5.9396890000 0.68719610380 G 1 1.00 2.9990230000 0.72647187590 G 1 1.00 1.5142697000 1.0000000000 G 1 1.00 0.76459430000 1.0000000000 G 1 1.00 0.38606500000 1.0000000000 H 1 1.00 4.3655731660 1.0000000000 H 1 1.00 1.7269119108 1.0000000000 H 1 1.00 0.68312330000 0.66981223480 ! Weigend,Gulde,Pollak 2012 **** Sb 0 S 3 1.00 33.292502100 0.11931560700E-01 20.543833300 0.12087807470 12.677226400 -0.99259565230 S 1 1.00 7.8230119000 1.0000000000 S 1 1.00 4.8275856000 1.0000000000 S 1 1.00 2.9791440000 1.0000000000 S 1 1.00 1.8384752000 1.0000000000 S 1 1.00 1.1345617000 1.0000000000 S 1 1.00 0.70016720000 1.0000000000 S 1 1.00 0.43209370000 1.0000000000 S 1 1.00 0.26665880000 1.0000000000 S 1 1.00 0.16456410000 1.0000000000 S 1 1.00 0.10155810000 1.0000000000 P 3 1.00 55.046120000 0.22065682400E-01 30.570750700 -0.17953659440 16.978276100 0.98350379610 P 1 1.00 9.4294927000 1.0000000000 P 1 1.00 5.2370830000 1.0000000000 P 1 1.00 2.9086812000 1.0000000000 P 1 1.00 1.6155019000 1.0000000000 P 1 1.00 0.89726900000 1.0000000000 P 1 1.00 0.49835730000 1.0000000000 P 1 1.00 0.27679690000 1.0000000000 P 1 1.00 0.15373850000 1.0000000000 P 1 1.00 0.85389600000E-01 1.0000000000 D 2 1.00 33.253287800 0.55416097600E-01 18.467839300 -0.99846334740 D 1 1.00 10.256663000 1.0000000000 D 1 1.00 5.6964408000 1.0000000000 D 1 1.00 3.1637896000 1.0000000000 D 1 1.00 1.7571834000 1.0000000000 D 1 1.00 0.97595800000 1.0000000000 D 1 1.00 0.54206160000 1.0000000000 D 1 1.00 0.30107080000 1.0000000000 D 1 1.00 0.16722070000 1.0000000000 D 1 1.00 0.92877900000E-01 1.0000000000 F 2 1.00 22.188422600 0.52150940000E-03 10.951232000 0.99999986400 F 1 1.00 5.4050467000 1.0000000000 F 1 1.00 2.7237062000 1.0000000000 F 1 1.00 1.3464517000 1.0000000000 F 1 1.00 0.67937140000 1.0000000000 F 1 1.00 0.34981640000 1.0000000000 F 1 1.00 0.17661790000 1.0000000000 G 2 1.00 12.159108600 0.52150940000E-03 6.2005313000 0.99999986400 G 1 1.00 3.1307255000 1.0000000000 G 1 1.00 1.5313478000 1.0000000000 G 1 1.00 0.76697030000 1.0000000000 G 1 1.00 0.38726470000 1.0000000000 H 1 1.00 4.8054063054 1.0000000000 H 1 1.00 1.8763637700 1.0000000000 H 1 1.00 0.73266250000 0.58372425990 ! Weigend,Gulde,Pollak 2012 **** Te 0 S 3 1.00 34.641854800 0.16971460000E-01 21.376479500 0.82823718700E-01 13.191037300 -0.99641969130 S 1 1.00 8.1400804000 1.0000000000 S 1 1.00 5.0232488000 1.0000000000 S 1 1.00 3.0998894000 1.0000000000 S 1 1.00 1.9129890000 1.0000000000 S 1 1.00 1.1805457000 1.0000000000 S 1 1.00 0.72854510000 1.0000000000 S 1 1.00 0.44960660000 1.0000000000 S 1 1.00 0.27746660000 1.0000000000 S 1 1.00 0.17123390000 1.0000000000 S 1 1.00 0.10567430000 1.0000000000 P 3 1.00 124.04982150 0.52019668100E-01 68.914598500 -0.26447572600 38.297468500 0.96298834080 P 1 1.00 21.296455700 1.0000000000 P 1 1.00 11.857492000 1.0000000000 P 1 1.00 6.6185914000 1.0000000000 P 1 1.00 3.7127721000 1.0000000000 P 1 1.00 2.0621179000 1.0000000000 P 1 1.00 1.1453327000 1.0000000000 P 1 1.00 0.63613890000 1.0000000000 P 1 1.00 0.35332430000 1.0000000000 P 1 1.00 0.19624360000 1.0000000000 D 2 1.00 34.274072200 0.52150940000E-03 18.983206200 0.99999986400 D 1 1.00 10.520316400 1.0000000000 D 1 1.00 5.8332891000 1.0000000000 D 1 1.00 3.2358896000 1.0000000000 D 1 1.00 1.7957231000 1.0000000000 D 1 1.00 0.99682860000 1.0000000000 D 1 1.00 0.55348640000 1.0000000000 D 1 1.00 0.30737520000 1.0000000000 D 1 1.00 0.17071660000 1.0000000000 D 1 1.00 0.94819500000E-01 1.0000000000 F 2 1.00 22.489394700 0.52150940000E-03 11.355329200 0.99999986400 F 1 1.00 5.7335545000 1.0000000000 F 1 1.00 2.8950095000 1.0000000000 F 1 1.00 1.4329622000 1.0000000000 F 1 1.00 0.72354110000 1.0000000000 F 1 1.00 0.37267910000 1.0000000000 F 1 1.00 0.18817610000 1.0000000000 G 2 1.00 12.785369400 0.52150940000E-03 6.5198927000 0.99999986400 G 1 1.00 3.2919751000 1.0000000000 G 1 1.00 1.6457301000 1.0000000000 G 1 1.00 0.83928180000 1.0000000000 G 1 1.00 0.42377680000 1.0000000000 H 1 1.00 4.9742396690 1.0000000000 H 1 1.00 1.8594927738 1.0000000000 H 1 1.00 0.69512400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** I 0 S 3 1.00 78.663624500 0.22672393800E-01 48.541031400 -0.18152349840 29.953788800 0.98312521180 S 1 1.00 18.484236200 1.0000000000 S 1 1.00 11.406633900 1.0000000000 S 1 1.00 7.0391304000 1.0000000000 S 1 1.00 4.3439548000 1.0000000000 S 1 1.00 2.6807457000 1.0000000000 S 1 1.00 1.6543571000 1.0000000000 S 1 1.00 1.0209523000 1.0000000000 S 1 1.00 0.63006230000 1.0000000000 S 1 1.00 0.38883260000 1.0000000000 S 1 1.00 0.23996180000 1.0000000000 P 3 1.00 58.564943900 0.47818500000E-04 32.524986300 0.91692464400E-01 18.063612600 -0.99578737170 P 1 1.00 10.032273100 1.0000000000 P 1 1.00 5.5718636000 1.0000000000 P 1 1.00 3.0946187000 1.0000000000 P 1 1.00 1.7187729000 1.0000000000 P 1 1.00 0.95462700000 1.0000000000 P 1 1.00 0.53021480000 1.0000000000 P 1 1.00 0.29449110000 1.0000000000 P 1 1.00 0.16356630000 1.0000000000 P 1 1.00 0.90848100000E-01 1.0000000000 D 2 1.00 36.660416700 0.38284697300E-01 20.124038000 0.99926687220 D 1 1.00 11.073863500 1.0000000000 D 1 1.00 6.1069764000 1.0000000000 D 1 1.00 3.3742113000 1.0000000000 D 1 1.00 1.8672931000 1.0000000000 D 1 1.00 1.0347167000 1.0000000000 D 1 1.00 0.57394910000 1.0000000000 D 1 1.00 0.31859720000 1.0000000000 D 1 1.00 0.17692960000 1.0000000000 D 1 1.00 0.98270400000E-01 1.0000000000 F 2 1.00 23.924298800 0.52150940000E-03 12.079185400 0.99999986400 F 1 1.00 6.0988158000 1.0000000000 F 1 1.00 3.0793646000 1.0000000000 F 1 1.00 1.5241930000 1.0000000000 F 1 1.00 0.76960140000 1.0000000000 F 1 1.00 0.39640310000 1.0000000000 F 1 1.00 0.20015500000 1.0000000000 G 2 1.00 13.390088800 0.36144881600E-01 6.8285453000 0.99934656030 G 1 1.00 3.4478960000 1.0000000000 G 1 1.00 1.5914891000 1.0000000000 G 1 1.00 0.70044760000 1.0000000000 G 1 1.00 0.23952740000 1.0000000000 H 1 1.00 6.0092723096 1.0000000000 H 1 1.00 2.1631969278 1.0000000000 H 1 1.00 0.77870010000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Xe 0 S 3 1.00 90.463168175 0.22672393800E-01 55.822186110 -0.18152349840 34.446857120 0.98312521180 S 1 1.00 21.256871630 1.0000000000 S 1 1.00 13.117628985 1.0000000000 S 1 1.00 8.0949999600 1.0000000000 S 1 1.00 4.9955480200 1.0000000000 S 1 1.00 3.0828575550 1.0000000000 S 1 1.00 1.9025106650 1.0000000000 S 1 1.00 1.1740951450 1.0000000000 S 1 1.00 0.72457164500 1.0000000000 S 1 1.00 0.44715749000 1.0000000000 S 1 1.00 0.27595607000 1.0000000000 P 3 1.00 67.349685485 0.47818500000E-04 37.403734245 0.91692464400E-01 20.773154490 -0.99578737170 P 1 1.00 11.537114065 1.0000000000 P 1 1.00 6.4076431400 1.0000000000 P 1 1.00 3.5588115050 1.0000000000 P 1 1.00 1.9765888350 1.0000000000 P 1 1.00 1.0978210500 1.0000000000 P 1 1.00 0.60974702000 1.0000000000 P 1 1.00 0.33866476500 1.0000000000 P 1 1.00 0.18810124500 1.0000000000 P 1 1.00 0.10447531500 1.0000000000 D 2 1.00 42.159479205 0.38284697300E-01 23.142643700 0.99926687220 D 1 1.00 12.734943025 1.0000000000 D 1 1.00 7.0230228600 1.0000000000 D 1 1.00 3.8803429950 1.0000000000 D 1 1.00 2.1473870650 1.0000000000 D 1 1.00 1.1899242050 1.0000000000 D 1 1.00 0.66004146500 1.0000000000 D 1 1.00 0.36638678000 1.0000000000 D 1 1.00 0.20346904000 1.0000000000 D 1 1.00 0.11301096000 1.0000000000 F 2 1.00 27.512943620 0.52150940000E-03 13.891063210 0.99999986400 F 1 1.00 7.0136381700 1.0000000000 F 1 1.00 3.5412692900 1.0000000000 F 1 1.00 1.7528219500 1.0000000000 F 1 1.00 0.88504161000 1.0000000000 F 1 1.00 0.45586356500 1.0000000000 F 1 1.00 0.23017825000 1.0000000000 G 2 1.00 15.398602120 0.36144881600E-01 7.8528270950 0.99934656030 G 1 1.00 3.9650804000 1.0000000000 G 1 1.00 1.8302124650 1.0000000000 G 1 1.00 0.80551474000 1.0000000000 G 1 1.00 0.27545651000 1.0000000000 H 1 1.00 6.9106631560 1.0000000000 H 1 1.00 2.4876764670 1.0000000000 H 1 1.00 0.89550511500 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cs 0 S 1 1.00 4.9584535000 0.14849820060 S 1 1.00 2.9755412000 -0.98891267790 S 1 1.00 1.7960138000 1.0000000000 S 1 1.00 1.0896642000 1.0000000000 S 1 1.00 0.66408820000 1.0000000000 S 1 1.00 0.40627100000 1.0000000000 S 1 1.00 0.24932520000 1.0000000000 S 1 1.00 0.15338320000 1.0000000000 S 1 1.00 0.94525400000E-01 1.0000000000 S 1 1.00 0.58314400000E-01 1.0000000000 S 1 1.00 0.35987800000E-01 1.0000000000 P 2 1.00 6.5895312000 0.12309425200 3.5704708000 -0.99239498440 P 1 1.00 1.9457743000 1.0000000000 P 1 1.00 1.0656984000 1.0000000000 P 1 1.00 0.58617180000 1.0000000000 P 1 1.00 0.32354460000 1.0000000000 P 1 1.00 0.17907220000 1.0000000000 P 1 1.00 0.99304800000E-01 1.0000000000 P 1 1.00 0.55134400000E-01 1.0000000000 P 1 1.00 0.30622800000E-01 1.0000000000 D 2 1.00 3.7189918000 0.16355557570 2.0654526000 -0.83812552780 D 1 1.00 1.1471363000 0.52037983560 D 1 1.00 0.63712230000 1.0000000000 D 1 1.00 0.35386430000 1.0000000000 D 1 1.00 0.19654190000 1.0000000000 D 1 1.00 0.10916320000 1.0000000000 D 1 1.00 0.60631500000E-01 1.0000000000 F 2 1.00 1.6762353000 0.14877970350 0.83960780000 -0.53651085210 F 1 1.00 0.38623960000 -0.82168090180 F 1 1.00 0.20328130000 -0.12190652570 F 1 1.00 0.63022500000E-01 1.0000000000 G 1 1.00 0.87829850000 0.34702105310 G 1 1.00 0.39922660000 0.91282597700 H 1 1.00 0.41411400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ba 0 S 1 1.00 5.0222099000 1.0000000000 S 1 1.00 3.0993849000 1.0000000000 S 1 1.00 1.9127784000 1.0000000000 S 1 1.00 1.1804873000 1.0000000000 S 1 1.00 0.72855860000 1.0000000000 S 1 1.00 0.44964850000 1.0000000000 S 1 1.00 0.27751490000 1.0000000000 S 1 1.00 0.17127860000 1.0000000000 S 1 1.00 0.10571150000 1.0000000000 S 1 1.00 0.65244300000E-01 1.0000000000 S 1 1.00 0.40268400000E-01 1.0000000000 P 2 1.00 13.538157300 0.27419017000E-01 7.4438034000 -0.21458356970 P 1 1.00 4.1025548000 0.97632068970 P 1 1.00 2.2657055000 1.0000000000 P 1 1.00 1.2534489000 1.0000000000 P 1 1.00 0.69442900000 1.0000000000 P 1 1.00 0.38515030000 1.0000000000 P 1 1.00 0.21378480000 1.0000000000 P 1 1.00 0.11872170000 1.0000000000 P 1 1.00 0.65940500000E-01 1.0000000000 D 2 1.00 11.599879300 0.12584482360 4.7899780000 -0.99204993840 D 1 1.00 2.1032464000 1.0000000000 D 1 1.00 0.97400630000 1.0000000000 D 1 1.00 0.47108870000 1.0000000000 D 1 1.00 0.23531090000 1.0000000000 D 1 1.00 0.11989540000 1.0000000000 D 1 1.00 0.61499900000E-01 1.0000000000 F 2 1.00 1.8926723000 0.24086326220 0.95562330000 -0.53245901660 F 1 1.00 0.48728880000 -0.81146305190 F 1 1.00 0.24604450000 1.0000000000 F 1 1.00 0.13057200000 1.0000000000 G 1 1.00 1.0831155000 0.21588790370 G 1 1.00 0.49232520000 0.97641815480 H 1 1.00 0.49892470000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Hf 0 S 3 1.00 30.593534100 0.17226233300E-01 18.878378700 -0.91129807700E-01 11.649504600 -0.99569001960 S 1 1.00 7.1888133000 1.0000000000 S 1 1.00 4.4362213000 1.0000000000 S 1 1.00 2.7105245000 1.0000000000 S 1 1.00 1.6894331000 1.0000000000 S 1 1.00 1.0425846000 1.0000000000 S 1 1.00 0.64340580000 1.0000000000 S 1 1.00 0.39706460000 1.0000000000 S 1 1.00 0.24504130000 1.0000000000 S 1 1.00 0.15122320000 1.0000000000 S 1 1.00 0.94258200000E-01 1.0000000000 P 4 1.00 51.615952700 0.16844679800E-01 28.665752000 -0.30794120100E-01 15.920284600 -0.12290240540 8.8418993000 0.99179785120 P 1 1.00 4.9107372000 1.0000000000 P 1 1.00 2.7274284000 1.0000000000 P 1 1.00 1.5148329000 1.0000000000 P 1 1.00 0.84135620000 1.0000000000 P 1 1.00 0.46730250000 1.0000000000 P 1 1.00 0.25954840000 1.0000000000 P 1 1.00 0.14415840000 1.0000000000 P 1 1.00 0.80068600000E-01 1.0000000000 D 3 1.00 31.354989600 0.16648514600E-01 17.413583600 -0.18012848740 9.6711508000 0.98350218860 D 1 1.00 5.3712536000 1.0000000000 D 1 1.00 2.9831814000 1.0000000000 D 1 1.00 1.6568728000 1.0000000000 D 1 1.00 0.92024440000 1.0000000000 D 1 1.00 0.51111740000 1.0000000000 D 1 1.00 0.28388390000 1.0000000000 D 1 1.00 0.15767480000 1.0000000000 D 1 1.00 0.87575800000E-01 1.0000000000 F 3 1.00 16.564910300 0.48665869000E-02 8.7919531000 0.25523554500E-01 4.6664971000 -0.29358821980 F 1 1.00 2.4765712000 0.47727716750 F 1 1.00 1.2505765000 0.82785102960 F 1 1.00 0.60085250000 1.0000000000 F 1 1.00 0.31889140000 1.0000000000 F 1 1.00 0.16103230000 1.0000000000 F 1 1.00 0.85465500000E-01 1.0000000000 G 2 1.00 1.5792081000 0.70770606820 0.71210710000 0.70650698580 G 1 1.00 0.33899560000 1.0000000000 G 1 1.00 0.17817700000 1.0000000000 G 1 1.00 0.95554200000E-01 1.0000000000 H 1 1.00 1.3605079461 1.0000000000 H 1 1.00 0.66446351790 1.0000000000 H 1 1.00 0.32451980000 1.0000000000 I 1 1.00 0.88761101470 1.0000000000 I 1 1.00 0.34138902000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ta 0 S 3 1.00 29.633097600 0.10192172930 18.287475300 -0.53866869350 11.285951300 -0.83633007820 S 1 1.00 6.9651355000 1.0000000000 S 1 1.00 4.2986018000 1.0000000000 S 1 1.00 2.6529580000 1.0000000000 S 1 1.00 1.6373379000 1.0000000000 S 1 1.00 1.0105325000 1.0000000000 S 1 1.00 0.62368540000 1.0000000000 S 1 1.00 0.38493150000 1.0000000000 S 1 1.00 0.23757630000 1.0000000000 S 1 1.00 0.14663040000 1.0000000000 S 1 1.00 0.90499300000E-01 1.0000000000 P 4 1.00 51.126648600 0.14526364800E-01 28.394009000 -0.50093701600E-01 15.769365000 -0.69234649900E-01 8.7580806000 0.99623600070 P 1 1.00 4.8641848000 1.0000000000 P 1 1.00 2.7015732000 1.0000000000 P 1 1.00 1.5004727000 1.0000000000 P 1 1.00 0.83338040000 1.0000000000 P 1 1.00 0.46287260000 1.0000000000 P 1 1.00 0.25708800000 1.0000000000 P 1 1.00 0.14279180000 1.0000000000 P 1 1.00 0.79309500000E-01 1.0000000000 D 3 1.00 31.228929000 0.47648328000E-02 17.343573500 -0.12930576130 9.6322686000 0.99159332210 D 1 1.00 5.3496588000 1.0000000000 D 1 1.00 2.9711877000 1.0000000000 D 1 1.00 1.6502115000 1.0000000000 D 1 1.00 0.91654460000 1.0000000000 D 1 1.00 0.50906250000 1.0000000000 D 1 1.00 0.28274250000 1.0000000000 D 1 1.00 0.15704090000 1.0000000000 D 1 1.00 0.87223700000E-01 1.0000000000 F 3 1.00 16.518277900 0.32302230700E-01 8.7663617000 0.46528942200E-01 4.6524677000 -0.99839452290 F 1 1.00 2.4688888000 1.0000000000 F 1 1.00 1.2465776000 1.0000000000 F 1 1.00 0.59887380000 1.0000000000 F 1 1.00 0.31781080000 1.0000000000 F 1 1.00 0.16047120000 1.0000000000 F 1 1.00 0.85159600000E-01 1.0000000000 G 2 1.00 4.3429090000 0.82908374500E-01 1.9487777000 -0.64602375550 G 1 1.00 0.88841830000 -0.75880136320 G 1 1.00 0.40893070000 1.0000000000 G 1 1.00 0.18883530000 1.0000000000 H 1 1.00 1.8596238124 1.0000000000 H 1 1.00 0.92087561030 1.0000000000 H 1 1.00 0.45601260000 1.0000000000 I 1 1.00 1.4787172884 1.0000000000 I 1 1.00 0.57932150000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** W 0 S 3 1.00 33.394548700 0.11902686000E-01 20.606803300 -0.86291958300E-01 12.716084000 0.99619878740 S 1 1.00 7.8469907000 1.0000000000 S 1 1.00 4.8423829000 1.0000000000 S 1 1.00 2.9882755000 1.0000000000 S 1 1.00 1.8441104000 1.0000000000 S 1 1.00 1.1380393000 1.0000000000 S 1 1.00 0.70231330000 1.0000000000 S 1 1.00 0.43341810000 1.0000000000 S 1 1.00 0.26747620000 1.0000000000 S 1 1.00 0.16506850000 1.0000000000 S 1 1.00 0.10186940000 1.0000000000 P 4 1.00 55.104566900 0.20664396000E-02 30.603210100 -0.16963790600E-01 16.996303300 0.18229537210 9.4395047000 -0.98309529390 P 1 1.00 5.2426436000 1.0000000000 P 1 1.00 2.9117696000 1.0000000000 P 1 1.00 1.6172172000 1.0000000000 P 1 1.00 0.89822170000 1.0000000000 P 1 1.00 0.49888650000 1.0000000000 P 1 1.00 0.27709080000 1.0000000000 P 1 1.00 0.15390180000 1.0000000000 P 1 1.00 0.85480200000E-01 1.0000000000 D 3 1.00 33.343423600 0.23043695500E-01 18.517897900 -0.18275642520 10.284464500 0.98288813050 D 1 1.00 5.7118815000 1.0000000000 D 1 1.00 3.1723653000 1.0000000000 D 1 1.00 1.7619464000 1.0000000000 D 1 1.00 0.97860340000 1.0000000000 D 1 1.00 0.54353090000 1.0000000000 D 1 1.00 0.30188690000 1.0000000000 D 1 1.00 0.16767400000 1.0000000000 D 1 1.00 0.93129600000E-01 1.0000000000 F 3 1.00 17.808496200 0.81000935000E-02 9.4510893000 0.11377197310 5.0158651000 -0.99347386810 F 1 1.00 2.6617301000 1.0000000000 F 1 1.00 1.3439460000 1.0000000000 F 1 1.00 0.64565090000 1.0000000000 F 1 1.00 0.34263450000 1.0000000000 F 1 1.00 0.17300540000 1.0000000000 F 1 1.00 0.91811200000E-01 1.0000000000 G 2 1.00 5.1525981000 0.86714712100E-01 2.1057046000 -0.66418892670 G 1 1.00 1.0293996000 -0.74251843640 G 1 1.00 0.50795040000 1.0000000000 G 1 1.00 0.24264920000 1.0000000000 H 1 1.00 2.5216016387 1.0000000000 H 1 1.00 1.2315342315 1.0000000000 H 1 1.00 0.60147350000 1.0000000000 I 1 1.00 1.8799249398 1.0000000000 I 1 1.00 0.72304810000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Re 0 S 3 1.00 35.144314100 0.14774567200E-01 21.687272700 -0.12067677490 13.383199600 0.99258190000 S 1 1.00 8.2588509000 1.0000000000 S 1 1.00 5.0966341000 1.0000000000 S 1 1.00 3.1452196000 1.0000000000 S 1 1.00 1.9409827000 1.0000000000 S 1 1.00 1.1978296000 1.0000000000 S 1 1.00 0.73921480000 1.0000000000 S 1 1.00 0.45619230000 1.0000000000 S 1 1.00 0.28153120000 1.0000000000 S 1 1.00 0.17374240000 1.0000000000 S 1 1.00 0.10722230000 1.0000000000 P 4 1.00 57.807965700 0.30219040000E-02 32.104586300 -0.23903891400E-01 17.830132300 0.18682811870 9.9026015000 -0.98209710630 P 1 1.00 5.4998447000 1.0000000000 P 1 1.00 3.0546193000 1.0000000000 P 1 1.00 1.6965570000 1.0000000000 P 1 1.00 0.94228800000 1.0000000000 P 1 1.00 0.52336160000 1.0000000000 P 1 1.00 0.29068470000 1.0000000000 P 1 1.00 0.16145210000 1.0000000000 P 1 1.00 0.89673800000E-01 1.0000000000 D 3 1.00 34.724939400 0.24082314800E-01 19.285148700 -0.18384525100 10.710580000 0.98266014770 D 1 1.00 5.9485415000 1.0000000000 D 1 1.00 3.3038057000 1.0000000000 D 1 1.00 1.8349490000 1.0000000000 D 1 1.00 1.0191498000 1.0000000000 D 1 1.00 0.56605100000 1.0000000000 D 1 1.00 0.31439490000 1.0000000000 D 1 1.00 0.17462120000 1.0000000000 D 1 1.00 0.96988200000E-01 1.0000000000 F 3 1.00 18.833300300 0.11086000920 9.9949598000 -0.63927466200E-01 5.3045071000 -0.99177786700 F 1 1.00 2.8149014000 1.0000000000 F 1 1.00 1.4212844000 1.0000000000 F 1 1.00 0.68280540000 1.0000000000 F 1 1.00 0.36235170000 1.0000000000 F 1 1.00 0.18296110000 1.0000000000 F 1 1.00 0.97094600000E-01 1.0000000000 G 2 1.00 5.0062556000 0.12338054120 2.3814167000 -0.65763010790 G 1 1.00 1.1688655000 -0.74316881210 G 1 1.00 0.58488060000 1.0000000000 G 1 1.00 0.29457600000 1.0000000000 H 1 1.00 2.1916911287 1.0000000000 H 1 1.00 1.2247091635 1.0000000000 H 1 1.00 0.68436310000 1.0000000000 I 1 1.00 1.8285541176 1.0000000000 I 1 1.00 0.84161340000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Os 0 S 3 1.00 36.510781600 0.14787022300E-01 22.530508800 -0.12063105280 13.903559900 0.99258727230 S 1 1.00 8.5799683000 1.0000000000 S 1 1.00 5.2947995000 1.0000000000 S 1 1.00 3.2675108000 1.0000000000 S 1 1.00 2.0164512000 1.0000000000 S 1 1.00 1.2444032000 1.0000000000 S 1 1.00 0.76795670000 1.0000000000 S 1 1.00 0.47392980000 1.0000000000 S 1 1.00 0.29247760000 1.0000000000 S 1 1.00 0.18049780000 1.0000000000 S 1 1.00 0.11139130000 1.0000000000 P 4 1.00 59.611367400 0.50363795000E-02 33.106134500 -0.27353217000E-01 18.386368600 0.18651280840 10.211527200 -0.98205876030 P 1 1.00 5.6714202000 1.0000000000 P 1 1.00 3.1499125000 1.0000000000 P 1 1.00 1.7494835000 1.0000000000 P 1 1.00 0.97168400000 1.0000000000 P 1 1.00 0.53968860000 1.0000000000 P 1 1.00 0.29975300000 1.0000000000 P 1 1.00 0.16648880000 1.0000000000 P 1 1.00 0.92471300000E-01 1.0000000000 D 3 1.00 35.699420300 0.23164692400E-01 19.826345000 -0.18161346660 11.011149500 0.98309711920 D 1 1.00 6.1154745000 1.0000000000 D 1 1.00 3.3965199000 1.0000000000 D 1 1.00 1.8864429000 1.0000000000 D 1 1.00 1.0477500000 1.0000000000 D 1 1.00 0.58193600000 1.0000000000 D 1 1.00 0.32321780000 1.0000000000 D 1 1.00 0.17952160000 1.0000000000 D 1 1.00 0.99710000000E-01 1.0000000000 F 3 1.00 19.413960300 0.63319519000E-02 10.303120000 0.11419883820 5.4680533000 -0.99343773420 F 1 1.00 2.9016892000 1.0000000000 F 1 1.00 1.4651048000 1.0000000000 F 1 1.00 0.70385740000 1.0000000000 F 1 1.00 0.37352350000 1.0000000000 F 1 1.00 0.18860210000 1.0000000000 F 1 1.00 0.10008820000 1.0000000000 G 2 1.00 5.5782741000 0.11070702400 2.4760410000 -0.68366451210 G 1 1.00 1.2329254000 -0.72135067040 G 1 1.00 0.61411360000 1.0000000000 G 1 1.00 0.29772260000 1.0000000000 H 1 1.00 3.1694449728 1.0000000000 H 1 1.00 1.5479366932 1.0000000000 H 1 1.00 0.75600240000 1.0000000000 I 1 1.00 2.4223969339 1.0000000000 I 1 1.00 0.93169110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ir 0 S 3 1.00 37.172428900 0.12195756700E-01 22.938806000 -0.94558983400E-01 14.155519800 0.99544455500 S 1 1.00 8.7354542000 1.0000000000 S 1 1.00 5.3907517000 1.0000000000 S 1 1.00 3.3267245000 1.0000000000 S 1 1.00 2.0529933000 1.0000000000 S 1 1.00 1.2669542000 1.0000000000 S 1 1.00 0.78187350000 1.0000000000 S 1 1.00 0.48251830000 1.0000000000 S 1 1.00 0.29777780000 1.0000000000 S 1 1.00 0.18376870000 1.0000000000 S 1 1.00 0.11340990000 1.0000000000 P 4 1.00 60.359740800 0.46555177000E-02 33.521755700 -0.22843712000E-01 18.617194900 0.18096233260 10.339724800 -0.98321367220 P 1 1.00 5.7426204000 1.0000000000 P 1 1.00 3.1894572000 1.0000000000 P 1 1.00 1.7714469000 1.0000000000 P 1 1.00 0.98388270000 1.0000000000 P 1 1.00 0.54646390000 1.0000000000 P 1 1.00 0.30351620000 1.0000000000 P 1 1.00 0.16857900000 1.0000000000 P 1 1.00 0.93632200000E-01 1.0000000000 D 3 1.00 36.132100200 0.11630779700E-01 20.066641900 -0.13654210540 11.144605500 0.99056598890 D 1 1.00 6.1895946000 1.0000000000 D 1 1.00 3.4376860000 1.0000000000 D 1 1.00 1.9093068000 1.0000000000 D 1 1.00 1.0604488000 1.0000000000 D 1 1.00 0.58898910000 1.0000000000 D 1 1.00 0.32713520000 1.0000000000 D 1 1.00 0.18169740000 1.0000000000 D 1 1.00 0.10091850000 1.0000000000 F 3 1.00 19.778720800 0.22434415900E-01 10.496700800 0.61531496500E-01 5.5707902000 -0.99785298110 F 1 1.00 2.9562078000 1.0000000000 F 1 1.00 1.4926320000 1.0000000000 F 1 1.00 0.71708190000 1.0000000000 F 1 1.00 0.38054150000 1.0000000000 F 1 1.00 0.19214570000 1.0000000000 F 1 1.00 0.10196870000 1.0000000000 G 2 1.00 5.6091452000 0.13077669540 2.6115038000 -0.71418799630 G 1 1.00 1.2631555000 -0.68762850570 G 1 1.00 0.62557380000 1.0000000000 G 1 1.00 0.31230100000 1.0000000000 H 1 1.00 3.1459108746 1.0000000000 H 1 1.00 1.5461882686 1.0000000000 H 1 1.00 0.75993830000 1.0000000000 I 1 1.00 2.4727146297 1.0000000000 I 1 1.00 0.95909570000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pt 0 S 3 1.00 37.536864300 0.10968273000E-01 23.162905600 -0.58723186300E-01 14.293408300 0.99821404740 S 1 1.00 8.8203445000 1.0000000000 S 1 1.00 5.4430402000 1.0000000000 S 1 1.00 3.3589462000 1.0000000000 S 1 1.00 2.0728570000 1.0000000000 S 1 1.00 1.2792036000 1.0000000000 S 1 1.00 0.78942940000 1.0000000000 S 1 1.00 0.48718010000 1.0000000000 S 1 1.00 0.30065440000 1.0000000000 S 1 1.00 0.18554390000 1.0000000000 S 1 1.00 0.11450550000 1.0000000000 P 4 1.00 61.770634500 0.48400079000E-02 34.305318300 -0.21847071400E-01 19.052367100 0.17893363140 10.581413300 -0.98360664660 P 1 1.00 5.8768527000 1.0000000000 P 1 1.00 3.2640099000 1.0000000000 P 1 1.00 1.8128540000 1.0000000000 P 1 1.00 1.0068807000 1.0000000000 P 1 1.00 0.55923740000 1.0000000000 P 1 1.00 0.31061080000 1.0000000000 P 1 1.00 0.17251950000 1.0000000000 P 1 1.00 0.95820900000E-01 1.0000000000 D 3 1.00 36.890320200 0.75488002600E-01 20.487733700 -0.43530185200E-01 11.378471300 -0.99619610740 D 1 1.00 6.3194811000 1.0000000000 D 1 1.00 3.5098247000 1.0000000000 D 1 1.00 1.9493729000 1.0000000000 D 1 1.00 1.0827020000 1.0000000000 D 1 1.00 0.60134880000 1.0000000000 D 1 1.00 0.33400000000 1.0000000000 D 1 1.00 0.18551030000 1.0000000000 D 1 1.00 0.10303620000 1.0000000000 F 3 1.00 21.397061500 0.34842578800E-01 11.355565200 0.19886101100E-01 5.7333987000 -0.99919494480 F 1 1.00 3.0424980000 1.0000000000 F 1 1.00 1.5362012000 1.0000000000 F 1 1.00 0.73801310000 1.0000000000 F 1 1.00 0.39164930000 1.0000000000 F 1 1.00 0.19775430000 1.0000000000 F 1 1.00 0.10494510000 1.0000000000 G 2 1.00 5.9481858000 0.17978900790 2.7933827000 -0.98370519600 G 1 1.00 1.3601524000 1.0000000000 G 1 1.00 0.67725420000 1.0000000000 G 1 1.00 0.33978200000 1.0000000000 H 1 1.00 3.1337507398 1.0000000000 H 1 1.00 1.5978314912 1.0000000000 H 1 1.00 0.81469960000 1.0000000000 I 1 1.00 2.5751285949 1.0000000000 I 1 1.00 1.0489488000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Au 0 S 1 1.00 13.230152900 1.0000000000 S 1 1.00 8.1639420000 1.0000000000 S 1 1.00 5.0378203000 1.0000000000 S 1 1.00 3.1087974000 1.0000000000 S 1 1.00 1.9184409000 1.0000000000 S 1 1.00 1.1838861000 1.0000000000 S 1 1.00 0.73059420000 1.0000000000 S 1 1.00 0.45086500000 1.0000000000 S 1 1.00 0.27824040000 1.0000000000 S 1 1.00 0.17171030000 1.0000000000 S 1 1.00 0.10596790000 1.0000000000 S 1 1.00 0.65396400000E-01 1.0000000000 S 1 1.00 0.40358300000E-01 1.0000000000 P 2 1.00 61.637200200 0.27129222000E-01 34.231213400 -0.11831795020 P 1 1.00 19.011211000 0.99260509170 P 1 1.00 10.558555700 1.0000000000 P 1 1.00 5.8641578000 1.0000000000 P 1 1.00 3.2569592000 1.0000000000 P 1 1.00 1.8089380000 1.0000000000 P 1 1.00 1.0047057000 1.0000000000 P 1 1.00 0.55802940000 1.0000000000 P 1 1.00 0.30993980000 1.0000000000 P 1 1.00 0.17214680000 1.0000000000 P 1 1.00 0.95613900000E-01 1.0000000000 D 2 1.00 36.817109800 0.47511464000E-02 20.447074900 0.48807605200E-01 D 1 1.00 11.355890200 -0.99879689840 D 1 1.00 6.3069398000 1.0000000000 D 1 1.00 3.5028593000 1.0000000000 D 1 1.00 1.9455043000 1.0000000000 D 1 1.00 1.0805533000 1.0000000000 D 1 1.00 0.60015540000 1.0000000000 D 1 1.00 0.33333720000 1.0000000000 D 1 1.00 0.18514210000 1.0000000000 D 1 1.00 0.10283180000 1.0000000000 F 2 1.00 14.548461700 0.12911770210 7.0261891000 -0.99162927500 F 1 1.00 2.8725676000 1.0000000000 F 1 1.00 1.4675241000 1.0000000000 F 1 1.00 0.68239860000 1.0000000000 F 1 1.00 0.37375580000 1.0000000000 F 1 1.00 0.18802120000 1.0000000000 F 1 1.00 0.99687300000E-01 1.0000000000 F 1 1.00 0.52909000000E-01 1.0000000000 G 2 1.00 6.2889648000 0.17618808160 2.9566811000 -0.98435652070 G 1 1.00 1.4449248000 1.0000000000 G 1 1.00 0.72326410000 1.0000000000 G 1 1.00 0.36498510000 1.0000000000 H 1 1.00 3.3686637327 1.0000000000 H 1 1.00 1.6452339487 1.0000000000 H 1 1.00 0.80352180000 1.0000000000 I 1 1.00 2.6958915368 1.0000000000 I 1 1.00 1.0368814000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Hg 0 S 1 1.00 31.910995500 0.12960076520 S 1 1.00 19.691345800 -0.99156625680 S 1 1.00 12.151171900 1.0000000000 S 1 1.00 7.4983880000 1.0000000000 S 1 1.00 4.6272600000 1.0000000000 S 1 1.00 2.8555213000 1.0000000000 S 1 1.00 1.7621858000 1.0000000000 S 1 1.00 1.0874819000 1.0000000000 S 1 1.00 0.67111300000 1.0000000000 S 1 1.00 0.41416350000 1.0000000000 S 1 1.00 0.25559360000 1.0000000000 S 1 1.00 0.15773540000 1.0000000000 S 1 1.00 0.97343900000E-01 1.0000000000 P 2 1.00 53.255448900 0.19274532060 29.576272600 -0.98124881730 P 1 1.00 16.425966400 1.0000000000 P 1 1.00 9.1227477000 1.0000000000 P 1 1.00 5.0667187000 1.0000000000 P 1 1.00 2.8140607000 1.0000000000 P 1 1.00 1.5629490000 1.0000000000 P 1 1.00 0.86808050000 1.0000000000 P 1 1.00 0.48214560000 1.0000000000 P 1 1.00 0.26779260000 1.0000000000 P 1 1.00 0.14873740000 1.0000000000 P 1 1.00 0.82611800000E-01 1.0000000000 D 2 1.00 32.314648200 0.26442060890 17.946548100 -0.96440745620 D 1 1.00 9.9671484000 1.0000000000 D 1 1.00 5.5356475000 1.0000000000 D 1 1.00 3.0744854000 1.0000000000 D 1 1.00 1.7075835000 1.0000000000 D 1 1.00 0.94840960000 1.0000000000 D 1 1.00 0.52676080000 1.0000000000 D 1 1.00 0.29257250000 1.0000000000 D 1 1.00 0.16250060000 1.0000000000 D 1 1.00 0.90256200000E-01 1.0000000000 F 2 1.00 18.627385400 0.27625354340 9.8856794000 -0.95418712640 F 1 1.00 5.2458607000 -0.11493871180 F 1 1.00 2.6486713000 1.0000000000 F 1 1.00 1.2105380000 1.0000000000 F 1 1.00 0.64248330000 1.0000000000 F 1 1.00 0.34095350000 1.0000000000 F 1 1.00 0.17215660000 1.0000000000 F 1 1.00 0.91360800000E-01 1.0000000000 G 2 1.00 6.9765145000 0.16449307070 3.1683298000 -0.98637823870 G 1 1.00 1.5901994000 1.0000000000 G 1 1.00 0.76276640000 1.0000000000 G 1 1.00 0.38491930000 1.0000000000 H 1 1.00 2.6352855245 1.0000000000 H 1 1.00 1.3221263529 1.0000000000 H 1 1.00 0.66331260000 1.0000000000 I 1 1.00 1.9536445792 1.0000000000 I 1 1.00 0.77882390000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Tl 0 S 3 1.00 76.399613500 0.52221360000E-02 47.143641400 -0.33024818400E-01 29.091232500 0.17927136640 S 1 1.00 17.951783000 -0.98323133990 S 1 1.00 11.077939000 1.0000000000 S 1 1.00 6.8362147000 1.0000000000 S 1 1.00 4.2186860000 1.0000000000 S 1 1.00 2.6034121000 1.0000000000 S 1 1.00 1.6066168000 1.0000000000 S 1 1.00 0.99148190000 1.0000000000 S 1 1.00 0.61187090000 1.0000000000 S 1 1.00 0.37760420000 1.0000000000 S 1 1.00 0.23303180000 1.0000000000 S 1 1.00 0.14381180000 1.0000000000 S 1 1.00 0.88751100000E-01 1.0000000000 P 3 1.00 159.82937290 0.18902180800E-01 88.763109600 -0.86177771100E-01 49.296465700 0.28716978350 P 1 1.00 27.378256200 -0.95380795490 P 1 1.00 15.205540600 1.0000000000 P 1 1.00 8.4450726000 1.0000000000 P 1 1.00 4.6903982000 1.0000000000 P 1 1.00 2.6050748000 1.0000000000 P 1 1.00 1.4468857000 1.0000000000 P 1 1.00 0.80362070000 1.0000000000 P 1 1.00 0.44634450000 1.0000000000 P 1 1.00 0.24790820000 1.0000000000 P 1 1.00 0.13769330000 1.0000000000 P 1 1.00 0.76477700000E-01 1.0000000000 D 2 1.00 53.736134400 0.62604860200E-01 29.843229000 -0.28226931720 D 1 1.00 16.574227700 0.95729027160 D 1 1.00 9.2050899000 1.0000000000 D 1 1.00 5.1124511000 1.0000000000 D 1 1.00 2.8394605000 1.0000000000 D 1 1.00 1.5770563000 1.0000000000 D 1 1.00 0.87591580000 1.0000000000 D 1 1.00 0.48649740000 1.0000000000 D 1 1.00 0.27020970000 1.0000000000 D 1 1.00 0.15007990000 1.0000000000 D 1 1.00 0.83357500000E-01 1.0000000000 F 2 1.00 31.808719000 0.35876586500E-01 17.305618300 -0.18978174000 F 1 1.00 7.9995396000 0.98117060790 F 1 1.00 3.0279438000 1.0000000000 F 1 1.00 1.4906224000 1.0000000000 F 1 1.00 0.59551450000 1.0000000000 F 1 1.00 0.32453770000 1.0000000000 F 1 1.00 0.15688840000 1.0000000000 F 1 1.00 0.85632800000E-01 1.0000000000 G 2 1.00 13.973097800 0.52150940000E-03 6.7307257000 0.99999986400 G 1 1.00 3.2191537000 1.0000000000 G 1 1.00 1.6106843000 1.0000000000 G 1 1.00 0.80386120000 1.0000000000 G 1 1.00 0.40486590000 1.0000000000 H 1 1.00 3.1384161652 1.0000000000 H 1 1.00 1.4106202088 1.0000000000 H 1 1.00 0.63402980000 0.82277967960 I 1 1.00 0.72111440000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pb 0 S 3 1.00 46.352277000 0.19460829500E-01 28.602436900 -0.15767708440 17.649891200 0.98729894820 S 1 1.00 10.891495100 1.0000000000 S 1 1.00 6.7210771000 1.0000000000 S 1 1.00 4.1475879000 1.0000000000 S 1 1.00 2.5595116000 1.0000000000 S 1 1.00 1.5795117000 1.0000000000 S 1 1.00 0.97474770000 1.0000000000 S 1 1.00 0.60154030000 1.0000000000 S 1 1.00 0.37122710000 1.0000000000 S 1 1.00 0.22909560000 1.0000000000 S 1 1.00 0.14138230000 1.0000000000 S 1 1.00 0.87251800000E-01 1.0000000000 S 1 1.00 0.53846000000E-01 1.0000000000 P 3 1.00 167.18246030 0.19807796900E-01 92.846732600 -0.89847720100E-01 51.564391900 0.29620229740 P 1 1.00 28.637816300 -0.95068356320 P 1 1.00 15.905084500 1.0000000000 P 1 1.00 8.8335954000 1.0000000000 P 1 1.00 4.9061840000 1.0000000000 P 1 1.00 2.7249235000 1.0000000000 P 1 1.00 1.5134509000 1.0000000000 P 1 1.00 0.84059190000 1.0000000000 P 1 1.00 0.46687900000 1.0000000000 P 1 1.00 0.25931350000 1.0000000000 P 1 1.00 0.14402790000 1.0000000000 P 1 1.00 0.79996100000E-01 1.0000000000 D 2 1.00 56.232933500 0.63584737400E-01 31.229866700 -0.28359555580 D 1 1.00 17.344333700 0.95683360200 D 1 1.00 9.6327958000 1.0000000000 D 1 1.00 5.3499963000 1.0000000000 D 1 1.00 2.9713934000 1.0000000000 D 1 1.00 1.6503327000 1.0000000000 D 1 1.00 0.91661450000 1.0000000000 D 1 1.00 0.50910210000 1.0000000000 D 1 1.00 0.28276470000 1.0000000000 D 1 1.00 0.15705320000 1.0000000000 D 1 1.00 0.87230600000E-01 1.0000000000 F 2 1.00 37.224147600 0.40010970000E-01 20.053205500 -0.18288898970 F 1 1.00 8.5253124000 0.98231906210 F 1 1.00 3.1458547000 1.0000000000 F 1 1.00 1.5224318000 1.0000000000 F 1 1.00 0.60528110000 1.0000000000 F 1 1.00 0.33426020000 1.0000000000 F 1 1.00 0.16329660000 1.0000000000 F 1 1.00 0.81753500000E-01 1.0000000000 G 2 1.00 14.518470600 0.52150940000E-03 7.0936690000 0.99999986400 G 1 1.00 3.5422304000 1.0000000000 G 1 1.00 1.7967609000 1.0000000000 G 1 1.00 0.85817140000 1.0000000000 G 1 1.00 0.43221930000 1.0000000000 H 1 1.00 3.0126013886 1.0000000000 H 1 1.00 1.4005222553 1.0000000000 H 1 1.00 0.65108600000 0.72884531890 I 1 1.00 0.78087970000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Bi 0 S 3 1.00 82.611653500 0.51569557000E-02 50.976883100 -0.33468765400E-01 31.456635900 0.17967003040 S 1 1.00 19.411439500 -0.98314389980 S 1 1.00 11.978684400 1.0000000000 S 1 1.00 7.3920661000 1.0000000000 S 1 1.00 4.5617066000 1.0000000000 S 1 1.00 2.8150952000 1.0000000000 S 1 1.00 1.7372506000 1.0000000000 S 1 1.00 1.0720991000 1.0000000000 S 1 1.00 0.66162200000 1.0000000000 S 1 1.00 0.40830710000 1.0000000000 S 1 1.00 0.25197960000 1.0000000000 S 1 1.00 0.15550510000 1.0000000000 S 1 1.00 0.95967500000E-01 1.0000000000 P 3 1.00 169.87460350 0.18798473700E-01 94.341845800 -0.85452766100E-01 52.394734600 0.28423510220 P 1 1.00 29.098971800 -0.95475381580 P 1 1.00 16.161204500 1.0000000000 P 1 1.00 8.9758430000 1.0000000000 P 1 1.00 4.9851884000 1.0000000000 P 1 1.00 2.7688030000 1.0000000000 P 1 1.00 1.5378220000 1.0000000000 P 1 1.00 0.85412800000 1.0000000000 P 1 1.00 0.47439720000 1.0000000000 P 1 1.00 0.26348920000 1.0000000000 P 1 1.00 0.14634720000 1.0000000000 P 1 1.00 0.81284300000E-01 1.0000000000 D 2 1.00 57.016346900 0.21311128760 31.664948000 -0.97702793160 D 1 1.00 17.585967600 1.0000000000 D 1 1.00 9.7669958000 1.0000000000 D 1 1.00 5.4245302000 1.0000000000 D 1 1.00 3.0127896000 1.0000000000 D 1 1.00 1.6733244000 1.0000000000 D 1 1.00 0.92938430000 1.0000000000 D 1 1.00 0.51619470000 1.0000000000 D 1 1.00 0.28670410000 1.0000000000 D 1 1.00 0.15924120000 1.0000000000 D 1 1.00 0.88445800000E-01 1.0000000000 F 2 1.00 79.419430300 0.31421868700E-01 34.382139800 -0.75029509300E-01 F 1 1.00 16.050370400 0.59051531000E-02 F 1 1.00 7.6116421000 0.99666863500 F 1 1.00 3.4730667000 1.0000000000 F 1 1.00 1.6906521000 1.0000000000 F 1 1.00 0.73148620000 1.0000000000 F 1 1.00 0.37659470000 1.0000000000 F 1 1.00 0.18159290000 1.0000000000 G 2 1.00 15.061420100 0.52150940000E-03 7.4277684000 0.99999986400 G 1 1.00 3.7475666000 1.0000000000 G 1 1.00 1.9054975000 1.0000000000 G 1 1.00 0.90612830000 1.0000000000 G 1 1.00 0.45637290000 1.0000000000 H 1 1.00 3.0414078546 1.0000000000 H 1 1.00 1.3914762540 1.0000000000 H 1 1.00 0.63661510000 1.0000000000 I 1 1.00 0.78842250000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Po 0 S 3 1.00 85.797663800 0.51330457000E-02 52.942863300 -0.33503231200E-01 32.669796000 0.17972202110 S 1 1.00 20.160063300 -0.98313334830 S 1 1.00 12.440655600 1.0000000000 S 1 1.00 7.6771494000 1.0000000000 S 1 1.00 4.7376339000 1.0000000000 S 1 1.00 2.9236624000 1.0000000000 S 1 1.00 1.8042496000 1.0000000000 S 1 1.00 1.1134458000 1.0000000000 S 1 1.00 0.68713820000 1.0000000000 S 1 1.00 0.42405390000 1.0000000000 S 1 1.00 0.26169740000 1.0000000000 S 1 1.00 0.16150230000 1.0000000000 S 1 1.00 0.99668600000E-01 1.0000000000 P 3 1.00 175.18933760 0.18740958300E-01 97.293445500 -0.85021505500E-01 54.033967800 0.28262848220 P 1 1.00 30.009368600 -0.95527025560 P 1 1.00 16.666827500 1.0000000000 P 1 1.00 9.2566632000 1.0000000000 P 1 1.00 5.1411561000 1.0000000000 P 1 1.00 2.8554284000 1.0000000000 P 1 1.00 1.5859346000 1.0000000000 P 1 1.00 0.88085040000 1.0000000000 P 1 1.00 0.48923930000 1.0000000000 P 1 1.00 0.27173280000 1.0000000000 P 1 1.00 0.15092590000 1.0000000000 P 1 1.00 0.83827400000E-01 1.0000000000 D 2 1.00 58.645340300 0.21163926420 32.569635800 -0.97734785100 D 1 1.00 18.088409900 1.0000000000 D 1 1.00 10.046045100 1.0000000000 D 1 1.00 5.5795125000 1.0000000000 D 1 1.00 3.0988669000 1.0000000000 D 1 1.00 1.7211324000 1.0000000000 D 1 1.00 0.95593740000 1.0000000000 D 1 1.00 0.53094270000 1.0000000000 D 1 1.00 0.29489540000 1.0000000000 D 1 1.00 0.16379080000 1.0000000000 D 1 1.00 0.90972800000E-01 1.0000000000 F 2 1.00 95.189976500 0.22346781400E-01 40.129569300 -0.52084722600E-01 F 1 1.00 17.518241400 -0.35176552000E-02 F 1 1.00 7.8843224000 0.99838641270 F 1 1.00 3.6407116000 1.0000000000 F 1 1.00 1.7158572000 1.0000000000 F 1 1.00 0.82077990000 1.0000000000 F 1 1.00 0.39617690000 1.0000000000 F 1 1.00 0.19180730000 1.0000000000 G 2 1.00 14.728223700 0.19397231800E-01 7.0136318000 0.12119250730 G 1 1.00 3.8310885000 -0.99243948110 G 1 1.00 1.8967687000 1.0000000000 G 1 1.00 0.80467550000 1.0000000000 G 1 1.00 0.40373420000 1.0000000000 H 1 1.00 3.2615763081 1.0000000000 H 1 1.00 1.4463181188 1.0000000000 H 1 1.00 0.64135740000 1.0000000000 I 1 1.00 0.81029110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** At 0 S 3 1.00 88.559737500 0.53788190000E-02 54.647246400 -0.33840689000E-01 33.721530800 0.17912502090 S 1 1.00 20.809073800 -0.98322942540 S 1 1.00 12.841156100 1.0000000000 S 1 1.00 7.9242989000 1.0000000000 S 1 1.00 4.8901520000 1.0000000000 S 1 1.00 3.0177835000 1.0000000000 S 1 1.00 1.8623336000 1.0000000000 S 1 1.00 1.1492909000 1.0000000000 S 1 1.00 0.70925920000 1.0000000000 S 1 1.00 0.43770540000 1.0000000000 S 1 1.00 0.27012220000 1.0000000000 S 1 1.00 0.16670150000 1.0000000000 S 1 1.00 0.10287720000 1.0000000000 P 3 1.00 179.99041200 0.63288642500E-01 99.959778200 -0.28709249400 55.514771900 0.95580983860 P 1 1.00 30.831777200 1.0000000000 P 1 1.00 17.123582900 1.0000000000 P 1 1.00 9.5103426000 1.0000000000 P 1 1.00 5.2820498000 1.0000000000 P 1 1.00 2.9336816000 1.0000000000 P 1 1.00 1.6293973000 1.0000000000 P 1 1.00 0.90499020000 1.0000000000 P 1 1.00 0.50264690000 1.0000000000 P 1 1.00 0.27917960000 1.0000000000 P 1 1.00 0.15506200000 1.0000000000 P 1 1.00 0.86124600000E-01 1.0000000000 D 2 1.00 59.994624300 0.20913459900 33.322264100 -0.97788686440 D 1 1.00 18.508109700 1.0000000000 D 1 1.00 10.280031800 1.0000000000 D 1 1.00 5.7099343000 1.0000000000 D 1 1.00 3.1715493000 1.0000000000 D 1 1.00 1.7616310000 1.0000000000 D 1 1.00 0.97850030000 1.0000000000 D 1 1.00 0.54351180000 1.0000000000 D 1 1.00 0.30189670000 1.0000000000 D 1 1.00 0.16769060000 1.0000000000 D 1 1.00 0.93144900000E-01 1.0000000000 F 2 1.00 105.79379170 0.14029438700E-01 43.620255900 -0.32391783500E-01 F 1 1.00 18.739577900 -0.25226413300E-01 F 1 1.00 8.3468845000 0.99905834430 F 1 1.00 3.8332257000 1.0000000000 F 1 1.00 1.8039219000 1.0000000000 F 1 1.00 0.86419960000 1.0000000000 F 1 1.00 0.41852680000 1.0000000000 F 1 1.00 0.20343000000 1.0000000000 G 2 1.00 15.179119600 0.14428737400E-01 7.3207832000 0.10856794710 G 1 1.00 4.0281252000 -0.89015841550 G 1 1.00 2.0008879000 -0.44229267190 G 1 1.00 1.0013932000 1.0000000000 G 1 1.00 0.50243440000 1.0000000000 H 1 1.00 3.6184985407 1.0000000000 H 1 1.00 1.5692690550 1.0000000000 H 1 1.00 0.68056000000 1.0000000000 I 1 1.00 0.83031980000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rn 0 S 3 1.00 94.758919125 0.53788190000E-02 58.472553648 -0.33840689000E-01 36.082037956 0.17912502090 S 1 1.00 22.265708966 -0.98322942540 S 1 1.00 13.740037027 1.0000000000 S 1 1.00 8.4789998230 1.0000000000 S 1 1.00 5.2324626400 1.0000000000 S 1 1.00 3.2290283450 1.0000000000 S 1 1.00 1.9926969520 1.0000000000 S 1 1.00 1.2297412630 1.0000000000 S 1 1.00 0.75890734400 1.0000000000 S 1 1.00 0.46834477800 1.0000000000 S 1 1.00 0.28903075400 1.0000000000 S 1 1.00 0.17837060500 1.0000000000 S 1 1.00 0.11007860400 1.0000000000 P 3 1.00 192.58974084 0.63288642500E-01 106.95696267 -0.28709249400 59.400805933 0.95580983860 P 1 1.00 32.990001604 1.0000000000 P 1 1.00 18.322233703 1.0000000000 P 1 1.00 10.176066582 1.0000000000 P 1 1.00 5.6517932860 1.0000000000 P 1 1.00 3.1390393120 1.0000000000 P 1 1.00 1.7434551110 1.0000000000 P 1 1.00 0.96833951400 1.0000000000 P 1 1.00 0.53783218300 1.0000000000 P 1 1.00 0.29872217200 1.0000000000 P 1 1.00 0.16591634000 1.0000000000 P 1 1.00 0.92153322000E-01 1.0000000000 D 2 1.00 64.194248001 0.20913459900 35.654822587 -0.97788686440 D 1 1.00 19.803677379 1.0000000000 D 1 1.00 10.999634026 1.0000000000 D 1 1.00 6.1096297010 1.0000000000 D 1 1.00 3.3935577510 1.0000000000 D 1 1.00 1.8849451700 1.0000000000 D 1 1.00 1.0469953210 1.0000000000 D 1 1.00 0.58155762600 1.0000000000 D 1 1.00 0.32302946900 1.0000000000 D 1 1.00 0.17942894200 1.0000000000 D 1 1.00 0.99665043000E-01 1.0000000000 F 2 1.00 113.19935712 0.14029438700E-01 46.673673813 -0.32391783500E-01 F 1 1.00 20.051348353 -0.25226413300E-01 F 1 1.00 8.9311664150 0.99905834430 F 1 1.00 4.1015514990 1.0000000000 F 1 1.00 1.9301964330 1.0000000000 F 1 1.00 0.92469357200 1.0000000000 F 1 1.00 0.44782367600 1.0000000000 F 1 1.00 0.21767010000 1.0000000000 G 2 1.00 16.241657972 0.14428737400E-01 7.8332380240 0.10856794710 G 1 1.00 4.3100939640 -0.89015841550 G 1 1.00 2.1409500530 -0.44229267190 G 1 1.00 1.0714907240 1.0000000000 G 1 1.00 0.53760480800 1.0000000000 H 1 1.00 3.8717934385 1.0000000000 H 1 1.00 1.6791178889 1.0000000000 H 1 1.00 0.72819920000 1.0000000000 I 1 1.00 0.88844218600 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** libint-2.3.0-beta.3/lib/basis/def2-sv(p).g94000066400000000000000000001220351303576675600200370ustar00rootroot00000000000000! Def2-SV(P) EMSL Basis Set Exchange Library 2/01/15 6:37 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). ! **** H 0 S 3 1.00 13.0107010 0.19682158E-01 1.9622572 0.13796524 0.44453796 0.47831935 S 1 1.00 0.12194962 1.0000000 **** He 0 S 3 1.00 38.354936737 0.23814288905E-01 5.7689081479 0.15490906777 1.2399407035 0.46998096633 S 1 1.00 0.29757815953 1.0000000 P 1 1.00 1.0000000 1.0000000 **** Li 0 S 5 1.00 266.27785516 0.64920150325E-02 40.069783447 0.47747863215E-01 9.0559944389 0.20268796111 2.4503009051 0.48606574817 0.72209571855 0.43626977955 S 1 1.00 0.52810884721E-01 1.0000000 S 1 1.00 0.20960948798E-01 1.0000000 P 2 1.00 1.4500000 0.2586000 0.3000000 1.0000000 P 1 1.00 0.0820000 1.0000000 **** Be 0 S 5 1.00 515.18616125 0.55615307983E-02 77.511037595 0.41190068062E-01 17.552481693 0.17913378108 4.8028940596 0.44736716455 1.4516214316 0.42009581920 S 1 1.00 0.13281633620 1.0000000 S 1 1.00 0.45837372213E-01 1.0000000 P 3 1.00 3.6316917145 -0.29033998305E-01 0.71695694366 -0.16877854032 0.19541932860 -0.51403419628 P 1 1.00 0.60515465890E-01 1.0000000 **** B 0 S 5 1.00 839.31830086 -0.55929201074E-02 126.26464843 -0.41565520771E-01 28.620600763 -0.18299816983 7.8793722710 -0.46540391866 2.4088857172 -0.44173884791 S 1 1.00 0.25105109036 1.0000000 S 1 1.00 0.83648866069E-01 1.0000000 P 3 1.00 6.0332223619 -0.35603672456E-01 1.2499157866 -0.19895775769 0.33871676350 -0.50850202618 P 1 1.00 0.96415632351E-01 1.0000000 D 1 1.00 0.5000000 1.0000000 **** C 0 S 5 1.00 1238.4016938 0.54568832082E-02 186.29004992 0.40638409211E-01 42.251176346 0.18025593888 11.676557932 0.46315121755 3.5930506482 0.44087173314 S 1 1.00 0.40245147363 1.0000000 S 1 1.00 0.13090182668 1.0000000 P 3 1.00 9.4680970621 0.38387871728E-01 2.0103545142 0.21117025112 0.54771004707 0.51328172114 P 1 1.00 0.15268613795 1.0000000 D 1 1.00 0.8000000 1.0000000 **** N 0 S 5 1.00 1712.8415853 -0.53934125305E-02 257.64812677 -0.40221581118E-01 58.458245853 -0.17931144990 16.198367905 -0.46376317823 5.0052600809 -0.44171422662 S 1 1.00 0.58731856571 1.0000000 S 1 1.00 0.18764592253 1.0000000 P 3 1.00 13.571470233 -0.40072398852E-01 2.9257372874 -0.21807045028 0.79927750754 -0.51294466049 P 1 1.00 0.21954348034 1.0000000 D 1 1.00 1.0000000 1.0000000 **** O 0 S 5 1.00 2266.1767785 -0.53431809926E-02 340.87010191 -0.39890039230E-01 77.363135167 -0.17853911985 21.479644940 -0.46427684959 6.6589433124 -0.44309745172 S 1 1.00 0.80975975668 1.0000000 S 1 1.00 0.25530772234 1.0000000 P 3 1.00 17.721504317 0.43394573193E-01 3.8635505440 0.23094120765 1.0480920883 0.51375311064 P 1 1.00 0.27641544411 1.0000000 D 1 1.00 1.2000000 1.0000000 **** F 0 S 5 1.00 2894.8325990 -0.53408255515E-02 435.41939120 -0.39904258866E-01 98.843328866 -0.17912768038 27.485198001 -0.46758090825 8.5405498171 -0.44653131020 S 1 1.00 1.0654578038 1.0000000 S 1 1.00 0.33247346748 1.0000000 P 3 1.00 22.696633924 -0.45212874436E-01 4.9872339257 -0.23754317067 1.3491613954 -0.51287353587 P 1 1.00 0.34829881977 1.0000000 D 1 1.00 1.4000000 1.0000000 **** Ne 0 S 5 1.00 3598.9736625 -0.53259297003E-02 541.32073112 -0.39817417969E-01 122.90450062 -0.17914358188 34.216617022 -0.46893582977 10.650584124 -0.44782537577 S 1 1.00 1.3545953960 1.0000000 S 1 1.00 0.41919362639 1.0000000 P 3 1.00 28.424053785 -0.46031944795E-01 6.2822510953 -0.23993183041 1.6978715079 -0.50871724964 P 1 1.00 0.43300700172 1.0000000 D 1 1.00 1.8880000 1.0000000 **** Na 0 S 5 1.00 4098.2003908 -0.58535911879E-02 616.49374031 -0.43647161872E-01 139.96644001 -0.19431465884 39.073441051 -0.48685065731 11.929847205 -0.41881705137 S 3 1.00 20.659966030 0.85949689854E-01 1.9838860978 -0.56359144041 0.64836323942 -0.51954009048 S 1 1.00 0.52443967404E-01 1.0000000 S 1 1.00 0.28048160742E-01 1.0000000 P 5 1.00 75.401862017 0.154353625324E-01 17.274818978 0.997382931840E-01 5.1842347425 0.312095939659 1.6601211973 0.492956748074 0.51232528958 0.324203983180 P 1 1.00 0.0520000 1.0000000 D 1 1.00 0.1310000 1.0000000 **** Mg 0 S 5 1.00 4953.8339196 -0.57778967498E-02 745.18044154 -0.43124761082E-01 169.21604972 -0.19268216987 47.300672019 -0.48641439116 14.461336973 -0.42550894077 S 3 1.00 24.768174789 0.87956969984E-01 2.4940945349 -0.55165058128 0.87807584533 -0.53443294833 S 1 1.00 0.87212782497E-01 1.0000000 S 1 1.00 0.33599293780E-01 1.0000000 P 5 1.00 98.053010494 -0.14480564601E-01 22.586932277 -0.95495750787E-01 6.8391509842 -0.30787672651 2.2332843818 -0.49936292886 0.71606599387 -0.31503476213 P 1 1.00 0.18914796195 1.0000000 P 1 1.00 0.53768755187E-01 1.0000000 D 1 1.00 0.1010000 1.0000000 **** Al 0 S 5 1.00 5887.5727030 0.13483347987E-02 885.61225996 0.10071576809E-01 201.13604899 0.45132454056E-01 56.284974674 0.11461268043 17.229551243 0.10159608943 S 3 1.00 29.340249922 0.69347454208E-01 3.0439630420 -0.42528117679 1.1285539518 -0.41449832210 S 1 1.00 0.14234175160 1.0000000 S 1 1.00 0.54400192313E-01 1.0000000 P 5 1.00 145.11918809 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0.23075615197 P 1 1.00 0.61479686489 1.0000000 P 1 1.00 0.18319467414 1.0000000 D 4 1.00 115.55868603 0.21945485333D-01 33.477985864 0.13211212879 11.834450207 0.36333306964 4.3408254894 0.49300484446 D 1 1.00 1.5079273157 1.0000000 D 1 1.00 0.4430000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-sv.g94000066400000000000000000000321711303576675600175370ustar00rootroot00000000000000! Def2-SV(P) EMSL Basis Set Exchange Library 2/01/15 6:37 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). ! **** H 0 S 3 1.00 13.0107010 0.19682158E-01 1.9622572 0.13796524 0.44453796 0.47831935 S 1 1.00 0.12194962 1.0000000 **** He 0 S 3 1.00 38.354936737 0.23814288905E-01 5.7689081479 0.15490906777 1.2399407035 0.46998096633 S 1 1.00 0.29757815953 1.0000000 **** Li 0 S 5 1.00 266.27785516 0.64920150325E-02 40.069783447 0.47747863215E-01 9.0559944389 0.20268796111 2.4503009051 0.48606574817 0.72209571855 0.43626977955 S 1 1.00 0.52810884721E-01 1.0000000 S 1 1.00 0.20960948798E-01 1.0000000 P 2 1.00 1.4500000 0.2586000 0.3000000 1.0000000 P 1 1.00 0.0820000 1.0000000 **** Be 0 S 5 1.00 515.18616125 0.55615307983E-02 77.511037595 0.41190068062E-01 17.552481693 0.17913378108 4.8028940596 0.44736716455 1.4516214316 0.42009581920 S 1 1.00 0.13281633620 1.0000000 S 1 1.00 0.45837372213E-01 1.0000000 P 3 1.00 3.6316917145 -0.29033998305E-01 0.71695694366 -0.16877854032 0.19541932860 -0.51403419628 P 1 1.00 0.60515465890E-01 1.0000000 **** B 0 S 5 1.00 839.31830086 -0.55929201074E-02 126.26464843 -0.41565520771E-01 28.620600763 -0.18299816983 7.8793722710 -0.46540391866 2.4088857172 -0.44173884791 S 1 1.00 0.25105109036 1.0000000 S 1 1.00 0.83648866069E-01 1.0000000 P 3 1.00 6.0332223619 -0.35603672456E-01 1.2499157866 -0.19895775769 0.33871676350 -0.50850202618 P 1 1.00 0.96415632351E-01 1.0000000 **** C 0 S 5 1.00 1238.4016938 0.54568832082E-02 186.29004992 0.40638409211E-01 42.251176346 0.18025593888 11.676557932 0.46315121755 3.5930506482 0.44087173314 S 1 1.00 0.40245147363 1.0000000 S 1 1.00 0.13090182668 1.0000000 P 3 1.00 9.4680970621 0.38387871728E-01 2.0103545142 0.21117025112 0.54771004707 0.51328172114 P 1 1.00 0.15268613795 1.0000000 **** N 0 S 5 1.00 1712.8415853 -0.53934125305E-02 257.64812677 -0.40221581118E-01 58.458245853 -0.17931144990 16.198367905 -0.46376317823 5.0052600809 -0.44171422662 S 1 1.00 0.58731856571 1.0000000 S 1 1.00 0.18764592253 1.0000000 P 3 1.00 13.571470233 -0.40072398852E-01 2.9257372874 -0.21807045028 0.79927750754 -0.51294466049 P 1 1.00 0.21954348034 1.0000000 **** O 0 S 5 1.00 2266.1767785 -0.53431809926E-02 340.87010191 -0.39890039230E-01 77.363135167 -0.17853911985 21.479644940 -0.46427684959 6.6589433124 -0.44309745172 S 1 1.00 0.80975975668 1.0000000 S 1 1.00 0.25530772234 1.0000000 P 3 1.00 17.721504317 0.43394573193E-01 3.8635505440 0.23094120765 1.0480920883 0.51375311064 P 1 1.00 0.27641544411 1.0000000 **** F 0 S 5 1.00 2894.8325990 -0.53408255515E-02 435.41939120 -0.39904258866E-01 98.843328866 -0.17912768038 27.485198001 -0.46758090825 8.5405498171 -0.44653131020 S 1 1.00 1.0654578038 1.0000000 S 1 1.00 0.33247346748 1.0000000 P 3 1.00 22.696633924 -0.45212874436E-01 4.9872339257 -0.23754317067 1.3491613954 -0.51287353587 P 1 1.00 0.34829881977 1.0000000 **** Ne 0 S 5 1.00 3598.9736625 -0.53259297003E-02 541.32073112 -0.39817417969E-01 122.90450062 -0.17914358188 34.216617022 -0.46893582977 10.650584124 -0.44782537577 S 1 1.00 1.3545953960 1.0000000 S 1 1.00 0.41919362639 1.0000000 P 3 1.00 28.424053785 -0.46031944795E-01 6.2822510953 -0.23993183041 1.6978715079 -0.50871724964 P 1 1.00 0.43300700172 1.0000000 **** Na 0 S 5 1.00 4098.2003908 -0.58535911879E-02 616.49374031 -0.43647161872E-01 139.96644001 -0.19431465884 39.073441051 -0.48685065731 11.929847205 -0.41881705137 S 3 1.00 20.659966030 0.85949689854E-01 1.9838860978 -0.56359144041 0.64836323942 -0.51954009048 S 1 1.00 0.52443967404E-01 1.0000000 S 1 1.00 0.28048160742E-01 1.0000000 P 5 1.00 75.401862017 0.154353625324E-01 17.274818978 0.997382931840E-01 5.1842347425 0.312095939659 1.6601211973 0.492956748074 0.51232528958 0.324203983180 P 1 1.00 0.0520000 1.0000000 **** Mg 0 S 5 1.00 4953.8339196 -0.57778967498E-02 745.18044154 -0.43124761082E-01 169.21604972 -0.19268216987 47.300672019 -0.48641439116 14.461336973 -0.42550894077 S 3 1.00 24.768174789 0.87956969984E-01 2.4940945349 -0.55165058128 0.87807584533 -0.53443294833 S 1 1.00 0.87212782497E-01 1.0000000 S 1 1.00 0.33599293780E-01 1.0000000 P 5 1.00 98.053010494 -0.14480564601E-01 22.586932277 -0.95495750787E-01 6.8391509842 -0.30787672651 2.2332843818 -0.49936292886 0.71606599387 -0.31503476213 P 1 1.00 0.18914796195 1.0000000 P 1 1.00 0.53768755187E-01 1.0000000 **** Al 0 S 5 1.00 5887.5727030 0.13483347987E-02 885.61225996 0.10071576809E-01 201.13604899 0.45132454056E-01 56.284974674 0.11461268043 17.229551243 0.10159608943 S 3 1.00 29.340249922 0.69347454208E-01 3.0439630420 -0.42528117679 1.1285539518 -0.41449832210 S 1 1.00 0.14234175160 1.0000000 S 1 1.00 0.54400192313E-01 1.0000000 P 5 1.00 145.11918809 0.63963373134E-02 33.717894833 0.44189359965E-01 10.369863083 0.15581575993 3.5135616036 0.28635286951 1.1980050273 0.22921423248 P 1 1.00 0.26583005913 1.0000000 P 1 1.00 0.71003361994E-01 1.0000000 **** Si 0 S 5 1.00 6903.7118686 0.13373962995E-02 1038.4346419 0.99966546241E-02 235.87581480 0.44910165101E-01 66.069385169 0.11463638540 20.247945761 0.10280063858 S 3 1.00 34.353481730 0.70837285010E-01 3.6370788192 -0.43028836252 1.4002048599 -0.41382774969 S 1 1.00 0.20484414805 1.0000000 S 1 1.00 0.77994095468E-01 1.0000000 P 5 1.00 179.83907373 0.61916656462E-02 41.907258846 0.43399431982E-01 12.955294367 0.15632019351 4.4383267393 0.29419996982 1.5462247904 0.23536823814 P 1 1.00 0.35607612302 1.0000000 P 1 1.00 0.10008513762 1.0000000 **** P 0 S 5 1.00 8002.4795106 0.57503489302E-02 1203.6813590 0.43007628959E-01 273.44227031 0.19363986252 76.655541517 0.49651693399 23.516927435 0.44983262479 S 3 1.00 39.791683439 0.95188129789E-01 4.2770343323 -0.57649840368 1.6940256888 -0.54239583865 S 1 1.00 0.27567674644 1.0000000 S 1 1.00 0.10495590099 1.0000000 P 5 1.00 219.50755823 0.92100565257E-02 51.274155030 0.65409765745E-01 15.921595892 0.24033730279 5.5069913481 0.46318321788 1.9537719426 0.37392563382 P 1 1.00 0.47803397932 1.0000000 P 1 1.00 0.13657952621 1.0000000 **** S 0 S 5 1.00 9184.9303010 -0.22294387756E-02 1381.5105503 -0.16683029937E-01 313.87147580 -0.75262436116E-01 88.053870623 -0.19376827038 27.039914905 -0.17718020803 S 3 1.00 45.648731303 -0.10736062573 4.9664522326 0.65066293018 2.0116242047 0.59712155354 S 1 1.00 0.35661077013 1.0000000 S 1 1.00 0.13507221477 1.0000000 P 5 1.00 261.98233439 -0.92729929822E-02 61.306894736 -0.66547669241E-01 19.103729887 -0.24828595903 6.6567720378 -0.48703847402 2.3959635161 -0.39337850312 P 1 1.00 0.61776161679 1.0000000 P 1 1.00 0.16993376871 1.0000000 **** Cl 0 S 5 1.00 10449.8275660 0.19708362484E-02 1571.7365221 0.14754727977E-01 357.12065523 0.66679112875E-01 100.25185935 0.17228924084 30.812727554 0.15883786100 S 3 1.00 51.923789434 -0.10009298909 5.7045760975 0.60841752753 2.3508376809 0.54352153355 S 1 1.00 0.44605124672 1.0000000 S 1 1.00 0.16848856190 1.0000000 P 5 1.00 307.66790569 -0.87801484118E-02 72.102015515 -0.63563355471E-01 22.532680262 -0.24016428276 7.8991765444 -0.47798866557 2.8767268321 -0.38515850005 P 1 1.00 0.77459363955 1.0000000 P 1 1.00 0.21037699698 1.0000000 **** Ar 0 S 5 1.00 11797.1197650 0.20214479973E-02 1774.3522753 0.15139852688E-01 403.18875733 0.68525400873E-01 113.24933999 0.17762929207 34.835298193 0.16496495001 S 3 1.00 58.614775042 -0.10343394000 6.4922045078 0.63133365899 2.7117014403 0.54887572301 S 1 1.00 0.54412974538 1.0000000 S 1 1.00 0.20517411136 1.0000000 P 5 1.00 356.28707256 -0.87321783271E-02 83.593132866 -0.63680317444E-01 26.186704029 -0.24311906886 9.2257275925 -0.48956069653 3.3922754954 -0.39229190040 P 1 1.00 0.94740534010 1.0000000 P 1 1.00 0.25659135062 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-svp-c.g94000066400000000000000000002607351303576675600201500ustar00rootroot00000000000000!def2-SVP C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 S 2 1.00 9.33521609 .64609379 1.86110704 1.37005241 S 1 1.00 .59512466 1.00000000 S 1 1.00 .26448099 1.00000000 P 2 1.00 2.45249821 .13284956 1.35403830 1.45276215 P 1 1.00 .59522394 1.00000000 D 2 1.00 1.58163766 1.49367397 .62743960 -.01070690 ! C. Hättig; PCCP 7, 59 (2005). **** He 0 S 2 1.00 24.71889717 .26232950 5.35952422 .74373221 S 1 1.00 1.56023734 1.00000000 S 1 1.00 .55343668 1.00000000 P 2 1.00 6.94853275 -.26439504 3.47887085 1.62594634 P 1 1.00 1.23998485 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Li 0 S 5 1.00 85.451043080 0.25324236000 17.875674410 1.4329803000 4.4719337600 0.90772073000 2.7154488900 0.23753913000 1.1817354400 -0.44771122000 S 1 1.00 0.42837629000 1.0000000000 S 1 1.00 0.16838543000 1.0000000000 S 1 1.00 0.10506578000 1.0000000000 S 1 1.00 0.43326330000E-01 1.0000000000 P 1 1.00 7.1346242900 0.21273138000 P 1 1.00 2.6507292800 0.38815992000 P 1 1.00 0.68766224000 1.4347271700 P 1 1.00 0.33680161000 1.0000000000 P 1 1.00 0.15852579000 1.0000000000 D 3 1.00 3.6695597600 -0.76839821000 0.63295635000 1.7744968200 0.14763175000 1.2301801800 ! C. Hättig; PCCP 7, 59 (2005). **** Be 0 S 5 1.00 86.81101212 1.18820240 17.98174975 1.71284790 7.76958894 1.07129590 2.77177455 -.21982450 1.14846369 -.58936217 S 1 1.00 .39330203 1.00000000 S 1 1.00 .23135414 1.00000000 S 1 1.00 .09682460 1.00000000 S 1 1.00 .05658797 1.00000000 P 2 1.00 8.77639612 2.28316930 2.91244194 2.27145280 P 1 1.00 .64524808 1.00000000 P 1 1.00 .23829384 1.00000000 P 1 1.00 .14017285 1.00000000 D 2 1.00 3.46723845 .63489064 .58304893 1.95150326 D 1 1.00 .17384257 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** B 0 S 3 1.00 146.41098372 .75852308 31.84652451 1.61698852 12.98314672 .52609360 S 1 1.00 5.48098028 1.00000000 S 1 1.00 1.96749781 1.00000000 S 1 1.00 .68668946 1.00000000 S 1 1.00 .24674611 1.00000000 S 1 1.00 .14934320 1.00000000 P 2 1.00 16.14221491 1.11913551 4.19045214 1.15216884 P 1 1.00 1.78158518 1.00000000 P 1 1.00 .71351509 1.00000000 P 1 1.00 .32237849 1.00000000 P 1 1.00 .15324320 1.00000000 D 2 1.00 6.52130491 .20543871 2.31591148 1.42659072 D 1 1.00 .86363911 1.00000000 D 1 1.00 .37498583 1.00000000 D 1 1.00 .14209836 1.00000000 F 3 1.00 2.21866183 .81087004 .74288816 1.75975495 .39772732 .33568155 ! C. Hättig; PCCP 7, 59 (2005). **** C 0 S 3 1.00 281.47693316 .48911748 59.86260691 1.52506644 23.28284492 .53278071 S 1 1.00 9.43365439 1.00000000 S 1 1.00 3.31157947 1.00000000 S 1 1.00 1.07438579 1.00000000 S 1 1.00 .40591700 1.00000000 S 1 1.00 .20682782 1.00000000 P 2 1.00 24.79432276 1.27505829 6.37908678 1.30659648 P 1 1.00 2.73619827 1.00000000 P 1 1.00 1.13180785 1.00000000 P 1 1.00 .49171280 1.00000000 P 1 1.00 .23760591 1.00000000 D 2 1.00 9.06768796 .47011119 3.41167689 1.34112442 D 1 1.00 1.41501615 1.00000000 D 1 1.00 .58793486 1.00000000 D 1 1.00 .25753087 1.00000000 F 3 1.00 2.38701735 .79093613 1.16067992 1.39179984 .55289817 .10532469 ! C. Hättig; PCCP 7, 59 (2005). **** N 0 S 3 1.00 291.18394257 .56533084 62.03053238 1.37490932 21.98113229 .28294012 S 1 1.00 9.06711534 1.00000000 S 1 1.00 3.60654848 1.00000000 S 1 1.00 1.37284474 1.00000000 S 1 1.00 .63709085 1.00000000 S 1 1.00 .26907231 1.00000000 P 2 1.00 34.12169197 1.03739350 8.66927085 .98879118 P 1 1.00 3.96958444 1.00000000 P 1 1.00 1.67569027 1.00000000 P 1 1.00 .69769401 1.00000000 P 1 1.00 .33582544 1.00000000 D 2 1.00 12.72717340 .53636257 5.02916611 1.31247449 D 1 1.00 2.09125025 1.00000000 D 1 1.00 .85902043 1.00000000 D 1 1.00 .35068479 1.00000000 F 3 1.00 3.46865369 .90354051 1.66865042 1.65562725 .80947600 .24984638 ! C. Hättig; PCCP 7, 59 (2005). **** O 0 S 3 1.00 364.91291000 .58060367 77.38709400 1.40179849 24.30170600 .34994578 S 1 1.00 8.43695450 1.00000000 S 1 1.00 3.15279410 1.00000000 S 1 1.00 1.57754300 1.00000000 S 1 1.00 .78178244 1.00000000 S 1 1.00 .31652679 1.00000000 P 2 1.00 56.73594800 1.06024410 14.99721700 1.20038258 P 1 1.00 5.64281160 1.00000000 P 1 1.00 2.40692198 1.00000000 P 1 1.00 1.02640596 1.00000000 P 1 1.00 .43769977 1.00000000 D 2 1.00 12.44682100 1.13716995 6.12169170 .77017590 D 1 1.00 2.71029490 1.00000000 D 1 1.00 1.15240610 1.00000000 D 1 1.00 .41386174 1.00000000 F 3 1.00 4.77935390 .25251741 2.32046420 1.78671278 1.09128040 .32923623 ! C. Hättig; PCCP 7, 59 (2005). **** F 0 S 3 1.00 423.09461295 .76390649 94.25656621 1.36572654 32.83700743 .46102666 S 1 1.00 11.82804368 1.00000000 S 1 1.00 4.57669070 1.00000000 S 1 1.00 2.03364328 1.00000000 S 1 1.00 .98129033 1.00000000 S 1 1.00 .39644813 1.00000000 P 2 1.00 53.94494177 1.59714200 14.01875386 1.12931208 P 1 1.00 4.90086412 1.00000000 P 1 1.00 2.53312778 1.00000000 P 1 1.00 1.17650888 1.00000000 P 1 1.00 .52636887 1.00000000 D 2 1.00 25.04696132 .59910575 9.58418954 1.00663766 D 1 1.00 3.48946293 1.00000000 D 1 1.00 1.58103228 1.00000000 D 1 1.00 .50968658 1.00000000 F 3 1.00 6.51676748 .17116274 3.08300338 1.44883740 1.43439592 .43282911 ! C. Hättig; PCCP 7, 59 (2005). **** Ne 0 S 3 1.00 626.227 1.00000 141.090 1.75948 29.4706 1.05065 S 1 1.00 11.3204 1.00000 S 1 1.00 4.62065 1.00000 S 1 1.00 1.88601 1.00000 S 1 1.00 1.09986 1.00000 S 1 1.00 0.506496 1.00000 P 2 1.00 89.1569 1.00000 25.1456 2.33909 P 1 1.00 8.54541 1.00000 P 1 1.00 3.87801 1.00000 P 1 1.00 1.61638 1.00000 P 1 1.00 0.676412 1.00000 D 2 1.00 25.0470 0.701458 9.58419 0.991667 D 1 1.00 4.56241 1.00000 D 1 1.00 2.14273 1.00000 D 1 1.00 0.627853 1.00000 F 3 1.00 9.17098 1.00000 4.20953 3.18117 1.90355 1.31756 ! C. Hättig; PCCP 7, 59 (2005). **** Na 0 S 2 1.00 201.74164995 0.57112470 73.79470434 0.43608986 S 2 1.00 19.06647808 -7.14313110 11.83314899 0.63306458 S 2 1.00 3.99344178 1.22750170 2.04817413 1.00271106 S 1 1.00 .87822957 -0.37019479 S 1 1.00 .32407748 1.00000000 S 1 1.00 .13272325 1.00000000 S 1 1.00 .05461924 1.00000000 P 4 1.00 51.32393777 -0.89146236 16.87153399 0.11479756 5.40611083 1.89299339 2.39100128 0.63784622 P 1 1.00 .94066907 1.00000000 P 1 1.00 .45560032 1.00000000 P 1 1.00 .12639747 1.00000000 P 1 1.00 .07481904 1.00000000 D 3 1.00 17.85350965 1.70262148 7.21367749 1.69792091 2.72042690 1.18092165 D 1 1.00 .78852648 1.00000000 D 1 1.00 .17163209 1.00000000 F 1 1.00 2.11932664 1.00000000 F 1 1.00 .63654146 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Mg 0 S 2 1.00 217.7794018 0.5711247 76.52051458 0.4360898 S 2 1.00 28.51973844 -7.1470653 11.71043999 0.6330645 S 2 1.00 5.360094900 1.6696926 2.127639720 0.5861294 S 1 1.00 .9078501000 1.0000000 S 1 1.00 .3746235100 1.0000000 S 1 1.00 .1696662600 1.0000000 S 1 1.00 .0825810600 1.0000000 P 4 1.00 50.48164301 -1.0590061 13.40344564 0.6834561 5.530669400 1.8330461 3.253334940 0.1774626 P 1 1.00 1.154772780 1.0000000 P 1 1.00 .6792781100 1.0000000 P 1 1.00 .2671553300 1.0000000 P 1 1.00 .1078411300 1.0000000 D 3 1.00 22.44625109 1.9374331 7.663470612 1.8587155 4.040950767 0.5243518 D 1 1.00 .9860407346 1.0000000 D 1 1.00 .1692450519 1.0000000 F 1 1.00 .9737840700 1.0000000 ! C. Hättig; PCCP 7, 59 (2005). **** Al 0 S 3 1.00 300.70420000 1.18256078 104.82771000 .75032101 40.61713600 .78924033 S 1 1.00 16.22645300 1.00000000 S 1 1.00 6.81052490 1.00000000 S 1 1.00 3.10160330 1.00000000 S 1 1.00 1.29231030 1.00000000 S 1 1.00 .60814018 1.00000000 S 1 1.00 .26726985 1.00000000 S 1 1.00 .14466385 1.00000000 P 3 1.00 77.97510800 -.82198532 9.55563635 .83563139 5.62096256 1.80463505 P 1 1.00 2.19926770 1.00000000 P 1 1.00 .85134663 1.00000000 P 1 1.00 .34984438 1.00000000 P 1 1.00 .16734354 1.00000000 D 3 1.00 35.79413300 .86201923 12.01432900 1.40646258 4.40139680 .59250754 D 1 1.00 2.10813750 1.00000000 D 1 1.00 .96561981 1.00000000 D 1 1.00 .44612743 1.00000000 D 1 1.00 .19549324 1.00000000 F 1 1.00 1.93789568 1.00000000 F 2 1.00 .37925249 .25942180 .24982981 -.08455754 ! C. Hättig; PCCP 7, 59 (2005). **** Si 0 S 3 1.00 252.95316000 1.51090391 93.61980100 -.11996911 34.90955700 -.50047579 S 1 1.00 11.18095300 1.00000000 S 1 1.00 6.52098190 1.00000000 S 1 1.00 3.38219430 1.00000000 S 1 1.00 1.32509420 1.00000000 S 1 1.00 .51925936 1.00000000 S 1 1.00 .24523251 1.00000000 S 1 1.00 .12935530 1.00000000 P 3 1.00 81.94488700 -.64542929 9.83495350 1.54270173 4.83763590 .33931377 P 1 1.00 1.77864770 -.99311150 P 1 1.00 .69339970 1.00000000 P 1 1.00 .40788218 1.00000000 P 1 1.00 .15632603 1.51139817 D 3 1.00 47.16636000 .78720200 15.00007800 1.80566812 3.96467760 .70726547 D 1 1.00 2.33216330 -.30684335 D 1 1.00 .65273451 1.00000000 D 1 1.00 .36848652 1.00000000 D 1 1.00 .15916560 1.00000000 F 1 1.00 2.58191110 .08379133 F 2 1.00 .61244748 1.91327985 .32303395 .30322173 ! C. Hättig; PCCP 7, 59 (2005). **** P 0 S 3 1.00 299.02239127 1.18280040 105.53104017 .06130569 38.45666140 -.67542636 S 1 1.00 13.18151043 1.00000000 S 1 1.00 7.67135153 1.00000000 S 1 1.00 4.03409415 1.00000000 S 1 1.00 1.69455023 1.00000000 S 1 1.00 .72764573 1.00000000 S 1 1.00 .31718400 1.00000000 S 1 1.00 .16358306 1.00000000 P 3 1.00 89.31440733 -.61569414 12.45122715 1.30267720 6.18569317 .37332846 P 1 1.00 2.20221854 -.53223460 P 1 1.00 .87430756 1.00000000 P 1 1.00 .52560287 .50000186 P 1 1.00 .20942777 .49999414 D 3 1.00 54.52241961 .63626601 17.58552162 1.54574911 5.05626997 .48209388 D 1 1.00 2.78509427 .11242962 D 1 1.00 .86436165 1.00000000 D 1 1.00 .48264476 1.00000000 D 1 1.00 .20388351 1.00000000 F 1 1.00 3.34501984 1.00000000 F 2 1.00 .86641104 1.93653653 .43258777 .47879898 ! C. Hättig; PCCP 7, 59 (2005). **** S 0 S 3 1.00 345.09162253 1.48919937 117.44227934 .17581282 42.00376580 -1.09169378 S 1 1.00 15.18206785 1.00000000 S 1 1.00 8.82172115 1.00000000 S 1 1.00 4.68599401 1.00000000 S 1 1.00 2.06400626 1.00000000 S 1 1.00 .93603209 1.00000000 S 1 1.00 .38913549 1.00000000 S 1 1.00 .19781082 1.00000000 P 3 1.00 96.68392766 -.79923793 15.06750080 1.54346023 7.53375044 .43808368 P 1 1.00 2.62578939 1.00000000 P 1 1.00 1.17330564 1.00000000 P 1 1.00 .63125153 1.00000000 P 1 1.00 .32454873 1.00000000 D 3 1.00 61.87847923 1.07123562 20.17096523 1.70422469 6.14786234 .55602682 D 1 1.00 3.23802524 1.00000000 D 1 1.00 1.11538470 1.00000000 D 1 1.00 .60336661 1.00000000 D 1 1.00 .24224219 1.00000000 F 1 1.00 4.12518509 1.00000000 F 2 1.00 1.13232061 2.11288130 .52933986 .58306401 ! C. Hättig; PCCP 7, 59 (2005). **** Cl 0 S 3 1.00 385.89005709 1.48825989 130.70883193 -.17009471 46.53749429 -.73044381 S 1 1.00 17.24640258 1.00000000 S 1 1.00 9.27291906 1.00000000 S 1 1.00 5.01917584 1.00000000 S 1 1.00 2.34352355 1.00000000 S 1 1.00 1.15830222 1.00000000 S 1 1.00 .56062866 1.00000000 S 1 1.00 .26445562 1.00000000 P 3 1.00 97.85776348 -.75584284 17.00509146 1.59383591 10.00299497 .27403007 P 1 1.00 3.12161431 -8.01712910 P 1 1.00 1.38917704 1.00000000 P 1 1.00 .81716296 1.00000000 P 1 1.00 .36897742 1.00000000 D 3 1.00 72.64014563 .69836327 23.83957402 .98150402 7.41751454 .36971355 D 1 1.00 4.09677307 1.11137938 D 1 1.00 1.37427303 1.00000000 D 1 1.00 .76852231 1.00000000 D 1 1.00 .29102728 1.00000000 F 1 1.00 5.11540688 1.00000000 F 2 1.00 1.46396661 1.71390252 .66657108 .70983780 ! C. Hättig; PCCP 7, 59 (2005). **** Ar 0 S 3 1.00 581.184 -1.01628 165.101 3.18488 60.0502 -0.287131 S 1 1.00 15.2676 1.00000 S 1 1.00 7.87286 1.00000 S 1 1.00 4.81212 1.00000 S 1 1.00 2.51481 1.00000 S 1 1.00 1.43151 1.00000 S 1 1.00 0.683774 1.00000 S 1 1.00 0.286715 1.00000 P 3 1.00 95.7281 -1.19798 23.7126 2.12472 9.50489 0.475059 P 1 1.00 3.87991 1.00000 P 1 1.00 2.08975 1.00000 P 1 1.00 1.12555 1.00000 P 1 1.00 0.558344 1.00000 D 3 1.00 82.5392 1.09088 26.2760 2.11882 9.40744 -0.0599555 D 1 1.00 3.91259 1.00000 D 1 1.00 1.62726 1.00000 D 1 1.00 0.949905 1.00000 D 1 1.00 0.347932 1.00000 F 1 1.00 6.02016 1.00000 F 2 1.00 1.78948 1.00000 0.790978 0.558162 ! C. Hättig; PCCP 7, 59 (2005). **** K 0 S 4 1.00 81.106186230 -1.23750809 34.061749610 1.32484700 15.198170280 1.16453016 6.5133964400 -0.557842690 S 1 1.00 2.5186457100 1.41422068 S 1 1.00 1.3393898600 -1.85274778 S 1 1.00 0.69708279000 1.00000000 S 1 1.00 0.37525235000 1.00000000 S 1 1.00 0.20700377000 1.00000000 S 1 1.00 0.12853991000 1.00000000 S 1 1.00 0.06887325000 1.00000000 P 3 1.00 14.829346270 1.04707883 6.3928861500 -1.18158996 2.1831211800 0.534363240 P 1 1.00 1.3086062000 1.38930508 P 1 1.00 0.64604981000 1.00000000 P 1 1.00 0.29354543000 1.00000000 P 1 1.00 0.15461833000 1.00000000 P 1 1.00 0.06900262000 1.00000000 D 1 1.00 1.5509774194 -0.25128516 D 1 1.00 0.91459535715 1.66728717 D 1 1.00 0.39001165505 0.39829447 D 1 1.00 0.20058194709 1.00000000 F 1 1.00 0.94199097682 1.00000000 F 1 1.00 0.34961847544 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ca 0 S 4 1.00 84.490299430 -0.86023361000 34.331564080 1.3200027000 15.849273960 1.0959667300 6.7833674900 -1.7924790000 S 1 1.00 2.1576791200 1.0000000000 S 1 1.00 1.1754129400 1.0000000000 S 1 1.00 0.64031559000 1.0000000000 S 1 1.00 0.34881704000 1.0000000000 S 1 1.00 0.19002087000 1.0000000000 S 1 1.00 0.98513550000E-01 1.0000000000 S 1 1.00 0.57932160000E-01 1.0000000000 P 1 1.00 17.157940518 1.0012887000 P 1 1.00 7.1179411609 -1.1784609700 P 1 1.00 2.5339748664 0.58549908000 P 1 1.00 1.3994443507 1.3918556300 P 1 1.00 0.82938602491 1.0000000000 P 1 1.00 0.31787869000 1.0000000000 P 1 1.00 0.12100676033 1.0000000000 P 1 1.00 0.58498883518E-01 1.0000000000 D 1 1.00 35.598641680 1.0774896600 D 1 1.00 9.9596823406 -0.27896095000 D 1 1.00 2.1166832883 1.0000000000 D 1 1.00 0.90192624985 1.6949808300 D 1 1.00 0.35204769552 -0.89306030000E-01 D 1 1.00 0.11307229795 1.0000000000 F 1 1.00 2.1138607609 1.0000000000 F 1 1.00 0.74798521407 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Sc 0 S 1 1.00 13.1191 1.0 S 1 1.00 6.68608 1.0 S 1 1.00 3.34881 1.0 S 1 1.00 1.60974 1.0 S 1 1.00 0.874205 1.0 S 1 1.00 0.429772 1.0 S 1 1.00 0.193282 1.0 S 1 1.00 0.10542 1.0 S 1 1.00 0.0500531 1.0 P 1 1.00 36.9825 1.0 P 1 1.00 12.2579 1.0 P 1 1.00 6.12898 1.0 P 1 1.00 2.1008 1.0 P 1 1.00 1.14576 1.0 P 1 1.00 0.634029 1.0 P 1 1.00 0.325517 1.0 P 1 1.00 0.158713 1.0 P 1 1.00 0.0859567 1.0 D 1 1.00 17.2547 1.0 D 1 1.00 6.80819 1.0 D 1 1.00 3.3846 1.0 D 1 1.00 1.2727 1.0 D 1 1.00 0.583944 1.0 D 1 1.00 0.211175 1.0 F 1 1.00 2.88926 1.0 F 1 1.00 1.17376 1.0 F 1 1.00 0.735426 1.0 F 1 1.00 0.392188 1.0 G 1 1.00 3.74815 1.0 G 1 1.00 1.09267 1.0 G 1 1.00 0.566377 1.0 H 1 1.00 2.52617 1.0 H 1 1.00 0.700543 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ti 0 S 1 1.00 16.1322 1.0 S 1 1.00 8.37585 1.0 S 1 1.00 3.87833 1.0 S 1 1.00 1.74798 1.0 S 1 1.00 0.968021 1.0 S 1 1.00 0.474392 1.0 S 1 1.00 0.216178 1.0 S 1 1.00 0.115797 1.0 S 1 1.00 0.0556201 1.0 P 1 1.00 40.8907 1.0 P 1 1.00 13.3082 1.0 P 1 1.00 6.52373 1.0 P 1 1.00 2.56502 1.0 P 1 1.00 1.21 1.0 P 1 1.00 0.662797 1.0 P 1 1.00 0.33113 1.0 P 1 1.00 0.165698 1.0 P 1 1.00 0.0745742 1.0 D 1 1.00 18.829 1.0 D 1 1.00 7.2698 1.0 D 1 1.00 3.36913 1.0 D 1 1.00 1.05873 1.0 D 1 1.00 0.687327 1.0 D 1 1.00 0.269227 1.0 F 1 1.00 3.31888 1.0 F 1 1.00 1.31795 1.0 F 1 1.00 0.687651 1.0 F 1 1.00 0.300562 1.0 G 1 1.00 5.0176 1.0 G 1 1.00 1.45179 1.0 G 1 1.00 0.547669 1.0 H 1 1.00 2.76823 1.0 H 1 1.00 1.02944 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** V 0 S 1 1.00 18.4195 1.0 S 1 1.00 9.07184 1.0 S 1 1.00 4.26702 1.0 S 1 1.00 1.87285 1.0 S 1 1.00 1.081 1.0 S 1 1.00 0.52 1.0 S 1 1.00 0.2396 1.0 S 1 1.00 0.126015 1.0 S 1 1.00 0.0608133 1.0 P 1 1.00 45.4577 1.0 P 1 1.00 15.161 1.0 P 1 1.00 7.58065 1.0 P 1 1.00 2.80675 1.0 P 1 1.00 1.50683 1.0 P 1 1.00 0.683468 1.0 P 1 1.00 0.34172 1.0 P 1 1.00 0.170872 1.0 P 1 1.00 0.0787378 1.0 D 1 1.00 20.6041 1.0 D 1 1.00 7.93551 1.0 D 1 1.00 3.90435 1.0 D 1 1.00 1.29505 1.0 D 1 1.00 0.705963 1.0 D 1 1.00 0.321548 1.0 F 1 1.00 3.80111 1.0 F 1 1.00 1.50266 1.0 F 1 1.00 0.939418 1.0 F 1 1.00 0.413568 1.0 G 1 1.00 6.19809 1.0 G 1 1.00 1.85393 1.0 G 1 1.00 0.645377 1.0 H 1 1.00 3.60589 1.0 H 1 1.00 1.44948 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cr 0 S 1 1.00 21.5267 1.0 S 1 1.00 10.3712 1.0 S 1 1.00 4.56688 1.0 S 1 1.00 2.14745 1.0 S 1 1.00 1.31496 1.0 S 1 1.00 0.60863 1.0 S 1 1.00 0.273793 1.0 S 1 1.00 0.13789 1.0 S 1 1.00 0.066232 1.0 P 1 1.00 50.8137 1.0 P 1 1.00 17.6306 1.0 P 1 1.00 8.83848 1.0 P 1 1.00 3.01204 1.0 P 1 1.00 1.50683 1.0 P 1 1.00 0.780071 1.0 P 1 1.00 0.39 1.0 P 1 1.00 0.194164 1.0 P 1 1.00 0.0893499 1.0 D 1 1.00 22.491 1.0 D 1 1.00 8.68339 1.0 D 1 1.00 4.876 1.0 D 1 1.00 1.77323 1.0 D 1 1.00 0.727409 1.0 D 1 1.00 0.281726 1.0 F 1 1.00 4.34243 1.0 F 1 1.00 1.8839 1.0 F 1 1.00 0.996559 1.0 F 1 1.00 0.387201 1.0 G 1 1.00 7.16622 1.0 G 1 1.00 2.2633 1.0 G 1 1.00 0.527508 1.0 H 1 1.00 4.04665 1.0 H 1 1.00 1.80379 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mn 0 S 1 1.00 25.1561 1.0 S 1 1.00 11.8291 1.0 S 1 1.00 5.22115 1.0 S 1 1.00 2.38371 1.0 S 1 1.00 1.37891 1.0 S 1 1.00 0.679085 1.0 S 1 1.00 0.292537 1.0 S 1 1.00 0.14225 1.0 S 1 1.00 0.07094 1.0 P 1 1.00 54.3682 1.0 P 1 1.00 18.5871 1.0 P 1 1.00 9.29359 1.0 P 1 1.00 3.27189 1.0 P 1 1.00 1.70361 1.0 P 1 1.00 0.68676 1.0 P 1 1.00 0.34333 1.0 P 1 1.00 0.171676 1.0 P 1 1.00 0.0878732 1.0 D 1 1.00 24.6105 1.0 D 1 1.00 9.4786 1.0 D 1 1.00 5.45156 1.0 D 1 1.00 2.11125 1.0 D 1 1.00 0.914517 1.0 D 1 1.00 0.414559 1.0 F 1 1.00 4.87287 1.0 F 1 1.00 2.16296 1.0 F 1 1.00 1.03112 1.0 F 1 1.00 0.493268 1.0 G 1 1.00 8.60616 1.0 G 1 1.00 2.69337 1.0 G 1 1.00 0.780561 1.0 H 1 1.00 4.69682 1.0 H 1 1.00 2.0794 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Fe 0 S 1 1.00 27.4596 1.0 S 1 1.00 13.2303 1.0 S 1 1.00 5.90402 1.0 S 1 1.00 2.97371 1.0 S 1 1.00 1.48684 1.0 S 1 1.00 0.743432 1.0 S 1 1.00 0.327189 1.0 S 1 1.00 0.157 1.0 S 1 1.00 0.0767164 1.0 P 1 1.00 57.7993 1.0 P 1 1.00 20.9803 1.0 P 1 1.00 10.4902 1.0 P 1 1.00 3.47258 1.0 P 1 1.00 1.80225 1.0 P 1 1.00 0.78249 1.0 P 1 1.00 0.3921 1.0 P 1 1.00 0.196064 1.0 P 1 1.00 0.100531 1.0 D 1 1.00 26.8651 1.0 D 1 1.00 10.6016 1.0 D 1 1.00 5.24267 1.0 D 1 1.00 1.98288 1.0 D 1 1.00 0.920123 1.0 D 1 1.00 0.444828 1.0 F 1 1.00 5.4577 1.0 F 1 1.00 2.53889 1.0 F 1 1.00 1.11352 1.0 F 1 1.00 0.532752 1.0 G 1 1.00 9.93541 1.0 G 1 1.00 3.14914 1.0 G 1 1.00 0.844888 1.0 H 1 1.00 5.70857 1.0 H 1 1.00 2.51445 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Co 0 S 1 1.00 30.7127 1.0 S 1 1.00 14.7617 1.0 S 1 1.00 6.80741 1.0 S 1 1.00 3.17452 1.0 S 1 1.00 1.58785 1.0 S 1 1.00 0.793555 1.0 S 1 1.00 0.365003 1.0 S 1 1.00 0.175 1.0 S 1 1.00 0.0766618 1.0 P 1 1.00 64.5928 1.0 P 1 1.00 24.6519 1.0 P 1 1.00 12.326 1.0 P 1 1.00 3.82344 1.0 P 1 1.00 1.88294 1.0 P 1 1.00 0.8402 1.0 P 1 1.00 0.427 1.0 P 1 1.00 0.227861 1.0 P 1 1.00 0.106967 1.0 D 1 1.00 29.396 1.0 D 1 1.00 11.572 1.0 D 1 1.00 6.66651 1.0 D 1 1.00 2.73963 1.0 D 1 1.00 1.1384 1.0 D 1 1.00 0.492944 1.0 F 1 1.00 6.08844 1.0 F 1 1.00 2.99224 1.0 F 1 1.00 1.4438 1.0 F 1 1.00 0.63966 1.0 G 1 1.00 11.3227 1.0 G 1 1.00 3.64421 1.0 G 1 1.00 0.986361 1.0 H 1 1.00 6.53927 1.0 H 1 1.00 3.00791 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ni 0 S 1 1.00 34.2679 1.0 S 1 1.00 16.5106 1.0 S 1 1.00 7.76362 1.0 S 1 1.00 3.45047 1.0 S 1 1.00 1.73285 1.0 S 1 1.00 0.866228 1.0 S 1 1.00 0.417353 1.0 S 1 1.00 0.196 1.0 S 1 1.00 0.0792658 1.0 P 1 1.00 68.6851 1.0 P 1 1.00 26.7829 1.0 P 1 1.00 13.3914 1.0 P 1 1.00 4.2764 1.0 P 1 1.00 1.9745 1.0 P 1 1.00 0.830956 1.0 P 1 1.00 0.412243 1.0 P 1 1.00 0.219316 1.0 P 1 1.00 0.111574 1.0 D 1 1.00 32.7031 1.0 D 1 1.00 13.2305 1.0 D 1 1.00 6.66815 1.0 D 1 1.00 2.59586 1.0 D 1 1.00 1.19935 1.0 D 1 1.00 0.541767 1.0 F 1 1.00 6.74007 1.0 F 1 1.00 3.39732 1.0 F 1 1.00 1.52989 1.0 F 1 1.00 0.674841 1.0 G 1 1.00 12.8245 1.0 G 1 1.00 4.12046 1.0 G 1 1.00 1.07973 1.0 H 1 1.00 7.3849 1.0 H 1 1.00 3.41227 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cu 0 S 1 1.00 36.6845 1.0 S 1 1.00 18.0224 1.0 S 1 1.00 8.68339 1.0 S 1 1.00 3.85072 1.0 S 1 1.00 1.92093 1.0 S 1 1.00 0.968853 1.0 S 1 1.00 0.486998 1.0 S 1 1.00 0.229 1.0 S 1 1.00 0.0805763 1.0 P 1 1.00 70.9822 1.0 P 1 1.00 31.1314 1.0 P 1 1.00 15.5657 1.0 P 1 1.00 4.65986 1.0 P 1 1.00 2.21168 1.0 P 1 1.00 0.915491 1.0 P 1 1.00 0.443714 1.0 P 1 1.00 0.244509 1.0 P 1 1.00 0.129265 1.0 D 1 1.00 36.3665 1.0 D 1 1.00 14.4476 1.0 D 1 1.00 7.04662 1.0 D 1 1.00 2.69169 1.0 D 1 1.00 1.08555 1.0 D 1 1.00 0.474946 1.0 F 1 1.00 7.33524 1.0 F 1 1.00 3.46926 1.0 F 1 1.00 1.40493 1.0 F 1 1.00 0.575394 1.0 G 1 1.00 13.4372 1.0 G 1 1.00 4.33064 1.0 G 1 1.00 0.942651 1.0 H 1 1.00 7.54769 1.0 H 1 1.00 3.45734 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Zn 0 S 1 1.00 39.1765 1.0 S 1 1.00 19.721 1.0 S 1 1.00 9.68856 1.0 S 1 1.00 4.27871 1.0 S 1 1.00 2.10127 1.0 S 1 1.00 1.05758 1.0 S 1 1.00 0.532373 1.0 S 1 1.00 0.248538 1.0 S 1 1.00 0.0867137 1.0 P 1 1.00 75.438 1.0 P 1 1.00 34.2827 1.0 P 1 1.00 17.1413 1.0 P 1 1.00 5.1669 1.0 P 1 1.00 2.49603 1.0 P 1 1.00 0.998701 1.0 P 1 1.00 0.493157 1.0 P 1 1.00 0.25456 1.0 P 1 1.00 0.122282 1.0 D 1 1.00 44.5694 1.0 D 1 1.00 16.0024 1.0 D 1 1.00 8.4958 1.0 D 1 1.00 3.07418 1.0 D 1 1.00 1.50247 1.0 D 1 1.00 0.631261 1.0 F 1 1.00 8.05537 1.0 F 1 1.00 4.1158 1.0 F 1 1.00 1.75052 1.0 F 1 1.00 0.758588 1.0 G 1 1.00 15.3765 1.0 G 1 1.00 5.03621 1.0 G 1 1.00 1.28913 1.0 H 1 1.00 8.87642 1.0 H 1 1.00 4.09814 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ga 0 S 1 1.00 55.38833600 1.00000000 S 1 1.00 28.66100100 1.00000000 S 1 1.00 11.18524400 1.00000000 S 1 1.00 5.08411783 1.00000000 S 1 1.00 3.53063738 1.00000000 S 1 1.00 1.57362310 1.00000000 S 1 1.00 .62019112 1.00000000 S 1 1.00 .41612648 1.00000000 S 1 1.00 .18524680 1.00000000 S 1 1.00 .07891297 1.00000000 P 1 1.00 41.35080018 1.00000000 P 1 1.00 27.56720012 1.00000000 P 1 1.00 6.35176283 1.00000000 P 1 1.00 3.43187842 1.00000000 P 1 1.00 1.72860306 1.00000000 P 1 1.00 1.20212412 1.00000000 P 1 1.00 .83599435 1.00000000 P 1 1.00 .38869020 1.00000000 P 1 1.00 .14359747 1.00000000 D 2 1.00 113.14225000 -.03337245 31.03249200 1.25841881 D 1 1.00 8.26290100 1.00000000 D 1 1.00 2.55995330 1.00000000 D 1 1.00 1.36491480 1.00000000 D 1 1.00 .82483856 1.00000000 D 1 1.00 .41745192 1.00000000 D 1 1.00 .19057345 1.00000000 F 2 1.00 76.08465924 -.40316365 9.73887532 1.00245201 F 1 1.00 2.51193572 1.00000000 F 1 1.00 1.41529035 1.00000000 F 2 1.00 .45130423 1.37043873 .23682010 .72729864 G 2 1.00 18.32230794 1.01074910 5.93531424 .44760739 G 1 1.00 1.70577869 1.00000000 G 1 1.00 .51916968 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ge 0 S 1 1.00 63.52744568 1.00000000 S 1 1.00 33.02360302 1.00000000 S 1 1.00 12.80956632 1.00000000 S 1 1.00 5.43282816 1.00000000 S 1 1.00 4.37760584 1.00000000 S 1 1.00 1.80385930 1.00000000 S 1 1.00 .71117340 1.00000000 S 1 1.00 .47811816 1.00000000 S 1 1.00 .21264463 1.00000000 S 1 1.00 .09074835 1.00000000 P 1 1.00 44.31849393 1.00000000 P 1 1.00 29.54566262 1.00000000 P 1 1.00 6.54962741 1.00000000 P 1 1.00 3.92859572 1.00000000 P 1 1.00 1.95976807 1.00000000 P 1 1.00 1.30651205 1.00000000 P 1 1.00 .43467935 1.00000000 P 1 1.00 .22498891 1.00000000 P 1 1.00 .09533224 1.00000000 D 2 1.00 129.54241354 -.11553588 35.37475754 1.50006113 D 1 1.00 9.00766598 1.00000000 D 1 1.00 2.92993319 1.00000000 D 1 1.00 1.57131878 1.00000000 D 1 1.00 .95007078 1.00000000 D 1 1.00 .47607796 1.00000000 D 1 1.00 .20880765 1.00000000 F 2 1.00 81.51939766 -.41433903 10.62837474 1.03220719 F 1 1.00 2.87988043 1.00000000 F 1 1.00 1.30952965 1.00000000 F 2 1.00 .52866445 1.49348530 .25984182 .57532109 G 2 1.00 20.22323040 1.64027713 6.52793590 .66603472 G 1 1.00 2.09470818 1.00000000 G 1 1.00 .56623179 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** As 0 S 1 1.00 83.55947554 1.00000000 S 1 1.00 35.70335752 1.00000000 S 1 1.00 15.19334653 1.00000000 S 1 1.00 6.07401931 1.00000000 S 1 1.00 4.35942691 1.00000000 S 1 1.00 1.98323923 1.00000000 S 1 1.00 .65554611 1.00000000 S 1 1.00 .41698313 1.00000000 S 1 1.00 .20778284 1.00000000 S 1 1.00 .10466318 1.00000000 P 1 1.00 48.11500640 1.00000000 P 1 1.00 30.55988587 1.00000000 P 1 1.00 7.56966401 1.00000000 P 1 1.00 3.77840255 1.00000000 P 1 1.00 1.88951319 1.00000000 P 1 1.00 1.22924287 1.00000000 P 1 1.00 .45139654 1.00000000 P 1 1.00 .25108099 1.00000000 P 1 1.00 .09499559 1.00000000 D 2 1.00 108.65063000 -.16560627 39.72575200 1.49966123 D 1 1.00 9.08717750 1.00000000 D 1 1.00 3.27187200 1.00000000 D 1 1.00 1.33704600 1.00000000 D 1 1.00 .77717900 1.00000000 D 1 1.00 .50480832 1.00000000 D 1 1.00 .21076949 1.00000000 F 2 1.00 98.43681000 -.40606138 11.16915000 .99999301 F 1 1.00 2.53766240 1.00000000 F 1 1.00 1.49946210 1.00000000 F 2 1.00 .60958268 1.49851781 .29600963 .35620094 G 2 1.00 22.83288198 1.29896232 7.52199032 .53990149 G 1 1.00 2.51169577 1.00000000 G 1 1.00 .67087982 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Se 0 S 1 1.00 88.95366100 1.00000000 S 1 1.00 39.13617000 1.00000000 S 1 1.00 16.88057100 1.00000000 S 1 1.00 6.76203200 1.00000000 S 1 1.00 4.79770010 1.00000000 S 1 1.00 2.07797730 1.00000000 S 1 1.00 .57258705 1.00000000 S 1 1.00 .36861789 1.00000000 S 1 1.00 .19814574 1.00000000 S 1 1.00 .10449039 1.00000000 P 1 1.00 52.36678900 1.00000000 P 1 1.00 31.90920200 1.00000000 P 1 1.00 8.43609190 1.00000000 P 1 1.00 3.83263960 1.00000000 P 1 1.00 1.70513080 1.00000000 P 1 1.00 1.00255520 1.00000000 P 1 1.00 .52296061 1.00000000 P 1 1.00 .27160705 1.00000000 P 1 1.00 .09595807 1.00000000 D 2 1.00 111.37879000 -.11378785 41.34288900 1.50225621 D 1 1.00 10.08701900 1.00000000 D 1 1.00 3.46986870 1.00000000 D 1 1.00 1.33963180 1.00000000 D 1 1.00 .76154142 1.00000000 D 1 1.00 .49294005 1.00000000 D 1 1.00 .20587338 1.00000000 F 2 1.00 98.67863700 -.40633906 12.08261000 1.00454950 F 1 1.00 2.73267160 1.00000000 F 1 1.00 1.49264610 1.00000000 F 2 1.00 .71106020 1.51108462 .33015467 .23614718 G 2 1.00 24.83552800 1.32344275 8.05276810 .50893400 G 1 1.00 2.95981490 1.00000000 G 1 1.00 .76283655 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Br 0 S 1 1.00 95.83565078 1.00000000 S 1 1.00 42.83378101 1.00000000 S 1 1.00 17.75231490 1.00000000 S 1 1.00 7.67356066 1.00000000 S 1 1.00 5.18486161 1.00000000 S 1 1.00 2.33638114 1.00000000 S 1 1.00 .69883249 1.00000000 S 1 1.00 .40812678 1.00000000 S 1 1.00 .19922296 1.00000000 S 1 1.00 .09914857 1.00000000 P 1 1.00 51.71658277 1.00000000 P 1 1.00 32.32286419 1.00000000 P 1 1.00 9.09848855 1.00000000 P 1 1.00 4.11064989 1.00000000 P 1 1.00 1.84014548 1.00000000 P 1 1.00 1.16760356 1.00000000 P 1 1.00 .63639976 1.00000000 P 1 1.00 .32265619 1.00000000 P 1 1.00 .09025280 1.00000000 D 2 1.00 125.68208277 -.06491782 43.69204236 1.14803690 D 1 1.00 11.11666744 1.00000000 D 1 1.00 3.81631933 1.00000000 D 1 1.00 1.54688560 1.00000000 D 1 1.00 .86873900 1.00000000 D 1 1.00 .56452603 1.00000000 D 1 1.00 .23087582 1.00000000 F 2 1.00 103.32685318 -.53239629 13.29052387 1.28358500 F 1 1.00 3.19472597 1.00000000 F 1 1.00 1.72183930 1.00000000 F 2 1.00 .84306755 1.41844250 .39193927 .24365182 G 2 1.00 27.21759449 1.64808852 8.75930726 .69184278 G 1 1.00 3.46896896 1.00000000 G 1 1.00 .89030648 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Kr 0 S 1 1.00 82.1068 1.00000 S 1 1.00 43.4969 1.00000 S 1 1.00 22.1338 1.00000 S 1 1.00 10.9625 1.00000 S 1 1.00 4.09440 1.00000 S 1 1.00 1.65408 1.00000 S 1 1.00 0.976377 1.00000 S 1 1.00 0.548192 1.00000 S 1 1.00 0.283145 1.00000 S 1 1.00 0.175084 1.00000 P 1 1.00 68.4304 1.00000 P 1 1.00 28.2381 1.00000 P 1 1.00 11.2522 1.00000 P 1 1.00 4.26902 1.00000 P 1 1.00 2.14407 1.00000 P 1 1.00 1.35239 1.00000 P 1 1.00 0.726056 1.00000 P 1 1.00 0.380576 1.00000 P 1 1.00 0.163467 1.00000 D 2 1.00 134.471 -0.0703859 48.1020 1.00000 D 1 1.00 11.7666 1.00000 D 1 1.00 4.43029 1.00000 D 1 1.00 1.68056 1.00000 D 1 1.00 0.994095 1.00000 D 1 1.00 0.651717 1.00000 D 1 1.00 0.259342 1.00000 F 2 1.00 111.443 -0.620223 14.4995 1.57075 F 1 1.00 3.68851 1.00000 F 1 1.00 1.95195 1.00000 F 2 1.00 0.962979 1.00000 0.451834 0.168298 G 2 1.00 29.1944 1.27370 9.35819 0.615732 G 1 1.00 3.93241 1.00000 G 1 1.00 0.994893 1.00000 ! C. Hättig; PCCP 7, 59 (2005). **** Rb 0 S 1 1.00 8.15638 1.0 S 1 1.00 4.03966 1.0 S 1 1.00 2.42254 1.0 S 1 1.00 1.38158 1.0 S 1 1.00 0.548741 1.0 S 1 1.00 0.25721 1.0 S 1 1.00 0.129806 1.0 S 1 1.00 0.0778492 1.0 S 1 1.00 0.0381062 1.0 P 1 1.00 7.29963 1.0 P 1 1.00 2.86065 1.0 P 1 1.00 1.29332 1.0 P 1 1.00 0.815583 1.0 P 1 1.00 0.496354 1.0 P 1 1.00 0.168997 1.0 P 1 1.00 0.0965441 1.0 P 1 1.00 0.0446055 1.0 D 1 1.00 3.82324 1.0 D 1 1.00 1.0975 1.0 D 1 1.00 0.52196 1.0 D 1 1.00 0.258687 1.0 D 1 1.00 0.0523223 1.0 F 1 1.00 0.668646 1.0 F 1 1.00 0.321721 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sr 0 S 1 1.00 4.67294354 1.00000000 S 1 1.00 2.75303198 1.00000000 S 1 1.00 1.50098652 1.00000000 S 1 1.00 .65091446 1.00000000 S 1 1.00 .27866221 1.00000000 S 1 1.00 .13140009 1.00000000 S 1 1.00 .05674393 1.00000000 S 1 1.00 .03043930 1.00000000 P 1 1.00 1.99498000 1.00000000 P 1 1.00 1.42498572 1.00000000 P 1 1.00 .85434823 1.00000000 P 1 1.00 .29408640 1.00000000 P 1 1.00 .15564161 1.00000000 P 1 1.00 .06452493 1.00000000 D 1 1.00 3.32863735 1.00000000 D 1 1.00 1.21601345 1.00000000 D 1 1.00 .45601480 1.00000000 D 1 1.00 .16604571 1.00000000 D 1 1.00 .06995865 1.00000000 F 1 1.00 1.22859408 1.00000000 F 1 1.00 .59350807 1.00000000 F 1 1.00 .32108584 1.00000000 G 1 1.00 .48 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Y 0 S 1 1.00 4.6898 1.0 S 1 1.00 2.86196 1.0 S 1 1.00 1.65574 1.0 S 1 1.00 1.02349 1.0 S 1 1.00 0.415895 1.0 S 1 1.00 0.223444 1.0 S 1 1.00 0.116835 1.0 S 1 1.00 0.0567467 1.0 P 1 1.00 6.57145 1.0 P 1 1.00 3.33406 1.0 P 1 1.00 1.61083 1.0 P 1 1.00 0.883659 1.0 P 1 1.00 0.500104 1.0 P 1 1.00 0.142018 1.0 P 1 1.00 0.0687271 1.0 D 1 1.00 3.47159 1.0 D 1 1.00 1.87386 1.0 D 1 1.00 0.794934 1.0 D 1 1.00 0.57146 1.0 D 1 1.00 0.140425 1.0 D 1 1.00 0.107426 1.0 F 1 1.00 1.41642 1.0 F 1 1.00 0.802414 1.0 F 1 1.00 0.651787 1.0 F 1 1.00 0.185991 1.0 F 1 1.00 0.0844555 1.0 G 1 1.00 1.49274 1.0 G 1 1.00 0.598334 1.0 G 1 1.00 0.150005 1.0 H 1 1.00 0.506601 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Zr 0 S 1 1.00 4.57327 1.0 S 1 1.00 2.74865 1.0 S 1 1.00 1.82073 1.0 S 1 1.00 1.1635 1.0 S 1 1.00 0.381847 1.0 S 1 1.00 0.183478 1.0 S 1 1.00 0.110177 1.0 S 1 1.00 0.0519723 1.0 P 1 1.00 7.21178 1.0 P 1 1.00 3.9164 1.0 P 1 1.00 1.89999 1.0 P 1 1.00 0.805364 1.0 P 1 1.00 0.352863 1.0 P 1 1.00 0.184807 1.0 P 1 1.00 0.0789359 1.0 D 1 1.00 3.52263 1.0 D 1 1.00 2.06869 1.0 D 1 1.00 0.872451 1.0 D 1 1.00 0.577681 1.0 D 1 1.00 0.211795 1.0 D 1 1.00 0.129838 1.0 F 1 1.00 1.57078 1.0 F 1 1.00 0.842185 1.0 F 1 1.00 0.413266 1.0 F 1 1.00 0.239638 1.0 F 1 1.00 0.103623 1.0 G 1 1.00 1.67972 1.0 G 1 1.00 0.818102 1.0 G 1 1.00 0.188072 1.0 H 1 1.00 0.750847 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Nb 0 S 1 1.00 4.45346 1.0 S 1 1.00 2.8227 1.0 S 1 1.00 2.36143 1.0 S 1 1.00 1.40758 1.0 S 1 1.00 0.394309 1.0 S 1 1.00 0.116609 1.0 S 1 1.00 0.0773428 1.0 S 1 1.00 0.0386068 1.0 P 1 1.00 8.98997 1.0 P 1 1.00 5.02577 1.0 P 1 1.00 1.64497 1.0 P 1 1.00 1.03835 1.0 P 1 1.00 0.268497 1.0 P 1 1.00 0.150666 1.0 P 1 1.00 0.113857 1.0 D 1 1.00 3.77535 1.0 D 1 1.00 2.33502 1.0 D 1 1.00 1.1477 1.0 D 1 1.00 0.620669 1.0 D 1 1.00 0.244016 1.0 D 1 1.00 0.15188 1.0 F 1 1.00 1.99242 1.0 F 1 1.00 1.29277 1.0 F 1 1.00 0.392856 1.0 F 1 1.00 0.268606 1.0 F 1 1.00 0.12738 1.0 G 1 1.00 2.05142 1.0 G 1 1.00 1.04496 1.0 G 1 1.00 0.220167 1.0 H 1 1.00 0.969242 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mo 0 S 1 1.00 5.56997 1.0 S 1 1.00 3.53361 1.0 S 1 1.00 2.21813 1.0 S 1 1.00 1.32637 1.0 S 1 1.00 0.396813 1.0 S 1 1.00 0.213982 1.0 S 1 1.00 0.0858477 1.0 S 1 1.00 0.0339096 1.0 P 1 1.00 9.57037 1.0 P 1 1.00 3.59642 1.0 P 1 1.00 2.41488 1.0 P 1 1.00 1.10912 1.0 P 1 1.00 0.371054 1.0 P 1 1.00 0.189409 1.0 P 1 1.00 0.0758449 1.0 D 1 1.00 4.44028 1.0 D 1 1.00 2.29213 1.0 D 1 1.00 1.14894 1.0 D 1 1.00 0.608465 1.0 D 1 1.00 0.353833 1.0 D 1 1.00 0.157556 1.0 F 1 1.00 4.66617 1.0 F 1 1.00 2.20545 1.0 F 1 1.00 1.06216 1.0 F 1 1.00 0.421362 1.0 F 1 1.00 0.16566 1.0 G 1 1.00 2.17749 1.0 G 1 1.00 1.25108 1.0 G 1 1.00 0.28428 1.0 H 1 1.00 1.23574 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Tc 0 S 1 1.00 6.59986 1.0 S 1 1.00 3.46516 1.0 S 1 1.00 2.43025 1.0 S 1 1.00 1.49142 1.0 S 1 1.00 0.641543 1.0 S 1 1.00 0.37674 1.0 S 1 1.00 0.168778 1.0 S 1 1.00 0.0690045 1.0 P 1 1.00 8.56174 1.0 P 1 1.00 3.99286 1.0 P 1 1.00 2.68436 1.0 P 1 1.00 1.19736 1.0 P 1 1.00 0.422136 1.0 P 1 1.00 0.220186 1.0 P 1 1.00 0.0814004 1.0 D 1 1.00 5.02591 1.0 D 1 1.00 2.38121 1.0 D 1 1.00 1.51006 1.0 D 1 1.00 0.691081 1.0 D 1 1.00 0.363615 1.0 D 1 1.00 0.181701 1.0 F 1 1.00 3.96449 1.0 F 1 1.00 2.53606 1.0 F 1 1.00 1.18663 1.0 F 1 1.00 0.45792 1.0 F 1 1.00 0.185763 1.0 G 1 1.00 2.4426 1.0 G 1 1.00 1.44202 1.0 G 1 1.00 0.326608 1.0 H 1 1.00 1.46984 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ru 0 S 1 1.00 7.877 1.0 S 1 1.00 4.05573 1.0 S 1 1.00 2.38501 1.0 S 1 1.00 1.39062 1.0 S 1 1.00 0.768453 1.0 S 1 1.00 0.41821 1.0 S 1 1.00 0.202283 1.0 S 1 1.00 0.114858 1.0 P 1 1.00 11.59 1.0 P 1 1.00 4.54889 1.0 P 1 1.00 2.58466 1.0 P 1 1.00 1.43844 1.0 P 1 1.00 0.462222 1.0 P 1 1.00 0.267717 1.0 P 1 1.00 0.146369 1.0 D 1 1.00 5.37193 1.0 D 1 1.00 2.86899 1.0 D 1 1.00 1.63984 1.0 D 1 1.00 0.824366 1.0 D 1 1.00 0.321616 1.0 D 1 1.00 0.196136 1.0 F 1 1.00 4.09405 1.0 F 1 1.00 2.605 1.0 F 1 1.00 1.10613 1.0 F 1 1.00 0.443673 1.0 F 1 1.00 0.192714 1.0 G 1 1.00 2.91559 1.0 G 1 1.00 1.67955 1.0 G 1 1.00 0.332087 1.0 H 1 1.00 1.71103 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Rh 0 S 1 1.00 8.63424 1.0 S 1 1.00 4.42684 1.0 S 1 1.00 2.64692 1.0 S 1 1.00 1.53004 1.0 S 1 1.00 0.733841 1.0 S 1 1.00 0.213866 1.0 S 1 1.00 0.139439 1.0 S 1 1.00 0.0593728 1.0 P 1 1.00 10.9701 1.0 P 1 1.00 4.96935 1.0 P 1 1.00 2.88976 1.0 P 1 1.00 1.57803 1.0 P 1 1.00 0.504886 1.0 P 1 1.00 0.2507 1.0 P 1 1.00 0.158243 1.0 D 1 1.00 5.88092 1.0 D 1 1.00 3.20911 1.0 D 1 1.00 1.9966 1.0 D 1 1.00 0.922378 1.0 D 1 1.00 0.367253 1.0 D 1 1.00 0.186487 1.0 F 1 1.00 4.09165 1.0 F 1 1.00 2.7047 1.0 F 1 1.00 1.17484 1.0 F 1 1.00 0.45749 1.0 F 1 1.00 0.190954 1.0 G 1 1.00 3.70644 1.0 G 1 1.00 1.94795 1.0 G 1 1.00 0.332256 1.0 H 1 1.00 1.9775 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pd 0 S 1 1.00 7.6686 1.0 S 1 1.00 4.61205 1.0 S 1 1.00 3.18034 1.0 S 1 1.00 1.85374 1.0 S 1 1.00 0.670034 1.0 S 1 1.00 0.265686 1.0 S 1 1.00 0.136289 1.0 S 1 1.00 0.0772199 1.0 P 1 1.00 15.1774 1.0 P 1 1.00 5.14565 1.0 P 1 1.00 2.80809 1.0 P 1 1.00 1.86506 1.0 P 1 1.00 0.493183 1.0 P 1 1.00 0.331357 1.0 P 1 1.00 0.141754 1.0 D 1 1.00 6.17949 1.0 D 1 1.00 3.20962 1.0 D 1 1.00 1.6498 1.0 D 1 1.00 0.902695 1.0 D 1 1.00 0.348997 1.0 D 1 1.00 0.192927 1.0 F 1 1.00 4.16608 1.0 F 1 1.00 3.05043 1.0 F 1 1.00 1.29892 1.0 F 1 1.00 0.521178 1.0 F 1 1.00 0.200977 1.0 G 1 1.00 4.35592 1.0 G 1 1.00 2.25403 1.0 G 1 1.00 0.370181 1.0 H 1 1.00 2.24369 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ag 0 S 1 1.00 8.28179 1.0 S 1 1.00 5.0444 1.0 S 1 1.00 3.3213 1.0 S 1 1.00 2.14634 1.0 S 1 1.00 0.759836 1.0 S 1 1.00 0.352457 1.0 S 1 1.00 0.156768 1.0 S 1 1.00 0.0853412 1.0 P 1 1.00 13.2452 1.0 P 1 1.00 5.59238 1.0 P 1 1.00 3.04063 1.0 P 1 1.00 1.97685 1.0 P 1 1.00 0.525062 1.0 P 1 1.00 0.302139 1.0 P 1 1.00 0.0954025 1.0 D 1 1.00 6.82765 1.0 D 1 1.00 3.85618 1.0 D 1 1.00 2.53421 1.0 D 1 1.00 1.15384 1.0 D 1 1.00 0.474259 1.0 D 1 1.00 0.241396 1.0 F 1 1.00 4.84854 1.0 F 1 1.00 3.27222 1.0 F 1 1.00 1.48025 1.0 F 1 1.00 0.581769 1.0 F 1 1.00 0.217379 1.0 G 1 1.00 4.52073 1.0 G 1 1.00 2.50532 1.0 G 1 1.00 0.453456 1.0 H 1 1.00 2.53117 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cd 0 S 1 1.00 7.96701 1.0 S 1 1.00 4.89458 1.0 S 1 1.00 3.66684 1.0 S 1 1.00 2.58987 1.0 S 1 1.00 0.73111 1.0 S 1 1.00 0.512441 1.0 S 1 1.00 0.214428 1.0 S 1 1.00 0.104175 1.0 P 1 1.00 16.7512 1.0 P 1 1.00 5.5815 1.0 P 1 1.00 2.97836 1.0 P 1 1.00 2.44278 1.0 P 1 1.00 0.506955 1.0 P 1 1.00 0.365727 1.0 P 1 1.00 0.113133 1.0 D 1 1.00 6.99967 1.0 D 1 1.00 4.71907 1.0 D 1 1.00 2.98846 1.0 D 1 1.00 1.26665 1.0 D 1 1.00 0.608769 1.0 D 1 1.00 0.302959 1.0 F 1 1.00 5.05356 1.0 F 1 1.00 3.64299 1.0 F 1 1.00 1.63228 1.0 F 1 1.00 0.676141 1.0 F 1 1.00 0.300515 1.0 G 1 1.00 5.20821 1.0 G 1 1.00 2.86133 1.0 G 1 1.00 0.583624 1.0 H 1 1.00 2.89487 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** In 0 S 1 1.00 16.7262 1.0 S 1 1.00 10.0834 1.0 S 1 1.00 7.22888 1.0 S 1 1.00 4.06352 1.0 S 1 1.00 1.40008 1.0 S 1 1.00 0.767785 1.0 S 1 1.00 0.363687 1.0 S 1 1.00 0.12343 1.0 S 1 1.00 0.0869085 1.0 P 1 1.00 11.4306 1.0 P 1 1.00 8.22958 1.0 P 1 1.00 4.04741 1.0 P 1 1.00 2.62017 1.0 P 1 1.00 1.3359 1.0 P 1 1.00 0.481403 1.0 P 1 1.00 0.273447 1.0 P 1 1.00 0.121992 1.0 D 1 1.00 13.4116 1.0 D 1 1.00 6.89216 1.0 D 1 1.00 3.86713 1.0 D 1 1.00 1.88805 1.0 D 1 1.00 0.78406 1.0 D 1 1.00 0.292579 1.0 D 1 1.00 0.11098 1.0 F 1 1.00 5.80818 1.0 F 1 1.00 2.70386 1.0 F 1 1.00 0.92201 1.0 F 1 1.00 0.305279 1.0 G 1 1.00 3.90476 1.0 G 1 1.00 0.560987 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sn 0 S 1 1.00 16.7245 1.0 S 1 1.00 10.0738 1.0 S 1 1.00 7.21841 1.0 S 1 1.00 3.99223 1.0 S 1 1.00 1.30351 1.0 S 1 1.00 0.69794 1.0 S 1 1.00 0.345137 1.0 S 1 1.00 0.144448 1.0 S 1 1.00 0.103774 1.0 P 1 1.00 12.0323 1.0 P 1 1.00 8.76802 1.0 P 1 1.00 4.00718 1.0 P 1 1.00 2.45599 1.0 P 1 1.00 1.2932 1.0 P 1 1.00 0.474058 1.0 P 1 1.00 0.2997 1.0 P 1 1.00 0.143838 1.0 D 1 1.00 11.9111 1.0 D 1 1.00 6.81995 1.0 D 1 1.00 4.01307 1.0 D 1 1.00 1.85341 1.0 D 1 1.00 0.847234 1.0 D 1 1.00 0.369469 1.0 D 1 1.00 0.147619 1.0 F 1 1.00 6.51965 1.0 F 1 1.00 2.90646 1.0 F 1 1.00 1.11217 1.0 F 1 1.00 0.336421 1.0 G 1 1.00 4.41406 1.0 G 1 1.00 0.665381 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sb 0 S 1 1.00 16.6811 1.0 S 1 1.00 10.1593 1.0 S 1 1.00 7.34258 1.0 S 1 1.00 4.10178 1.0 S 1 1.00 1.30518 1.0 S 1 1.00 0.697403 1.0 S 1 1.00 0.345893 1.0 S 1 1.00 0.145941 1.0 S 1 1.00 0.104646 1.0 P 1 1.00 12.2085 1.0 P 1 1.00 9.02164 1.0 P 1 1.00 4.11684 1.0 P 1 1.00 2.4498 1.0 P 1 1.00 1.27981 1.0 P 1 1.00 0.452329 1.0 P 1 1.00 0.298279 1.0 P 1 1.00 0.156906 1.0 D 1 1.00 11.5109 1.0 D 1 1.00 7.07507 1.0 D 1 1.00 4.33201 1.0 D 1 1.00 1.78195 1.0 D 1 1.00 0.82735 1.0 D 1 1.00 0.418016 1.0 D 1 1.00 0.183683 1.0 F 1 1.00 7.48738 1.0 F 1 1.00 3.36936 1.0 F 1 1.00 1.32808 1.0 F 1 1.00 0.385048 1.0 G 1 1.00 4.85517 1.0 G 1 1.00 0.771426 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Te 0 S 1 1.00 16.5223 1.0 S 1 1.00 10.1253 1.0 S 1 1.00 7.31329 1.0 S 1 1.00 4.10934 1.0 S 1 1.00 1.30627 1.0 S 1 1.00 0.699468 1.0 S 1 1.00 0.359163 1.0 S 1 1.00 0.146803 1.0 S 1 1.00 0.105576 1.0 P 1 1.00 12.2785 1.0 P 1 1.00 9.14197 1.0 P 1 1.00 4.19607 1.0 P 1 1.00 2.45513 1.0 P 1 1.00 1.27931 1.0 P 1 1.00 0.465105 1.0 P 1 1.00 0.302927 1.0 P 1 1.00 0.156684 1.0 D 1 1.00 11.4237 1.0 D 1 1.00 7.24131 1.0 D 1 1.00 4.36907 1.0 D 1 1.00 1.74015 1.0 D 1 1.00 0.814978 1.0 D 1 1.00 0.447658 1.0 D 1 1.00 0.2017 1.0 F 1 1.00 8.36939 1.0 F 1 1.00 3.65777 1.0 F 1 1.00 1.55131 1.0 F 1 1.00 0.426866 1.0 G 1 1.00 5.34412 1.0 G 1 1.00 0.872745 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** I 0 S 1 1.00 15.3295 1.0 S 1 1.00 9.52594 1.0 S 1 1.00 6.91107 1.0 S 1 1.00 4.084 1.0 S 1 1.00 1.30225 1.0 S 1 1.00 0.72739 1.0 S 1 1.00 0.44482 1.0 S 1 1.00 0.17194 1.0 S 1 1.00 0.112657 1.0 P 1 1.00 12.4692 1.0 P 1 1.00 9.75121 1.0 P 1 1.00 4.75016 1.0 P 1 1.00 2.51723 1.0 P 1 1.00 1.28445 1.0 P 1 1.00 0.513419 1.0 P 1 1.00 0.356002 1.0 P 1 1.00 0.163083 1.0 D 1 1.00 10.9207 1.0 D 1 1.00 7.86208 1.0 D 1 1.00 4.45646 1.0 D 1 1.00 1.76633 1.0 D 1 1.00 0.799625 1.0 D 1 1.00 0.501376 1.0 D 1 1.00 0.227564 1.0 F 1 1.00 9.06802 1.0 F 1 1.00 4.07797 1.0 F 1 1.00 1.80134 1.0 F 1 1.00 0.515445 1.0 G 1 1.00 5.91316 1.0 G 1 1.00 1.03334 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Xe 0 S 1 1.00 19.9553 1.0 S 1 1.00 12.6743 1.0 S 1 1.00 9.41818 1.0 S 1 1.00 5.89636 1.0 S 1 1.00 2.99931 1.0 S 1 1.00 1.36976 1.0 S 1 1.00 0.708269 1.0 S 1 1.00 0.310676 1.0 S 1 1.00 0.164421 1.0 P 1 1.00 12.9991 1.0 P 1 1.00 10.1473 1.0 P 1 1.00 6.3543 1.0 P 1 1.00 3.14978 1.0 P 1 1.00 1.46629 1.0 P 1 1.00 0.722544 1.0 P 1 1.00 0.477627 1.0 P 1 1.00 0.246316 1.0 D 1 1.00 21.4329 1.0 D 1 1.00 11.6203 1.0 D 1 1.00 5.4377 1.0 D 1 1.00 3.50135 1.0 D 1 1.00 1.46853 1.0 D 1 1.00 0.769626 1.0 D 1 1.00 0.463909 1.0 D 1 1.00 0.193878 1.0 F 1 1.00 12.6442 1.0 F 1 1.00 5.28971 1.0 F 1 1.00 3.70712 1.0 F 1 1.00 1.50585 1.0 F 1 1.00 0.840364 1.0 F 1 1.00 0.353992 1.0 G 1 1.00 9.90913 1.0 G 1 1.00 4.73744 1.0 G 1 1.00 2.19707 1.0 G 1 1.00 0.765035 1.0 H 1 1.00 5.91526 1.0 H 1 1.00 3.49863 1.0 H 1 1.00 1.42564 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cs 0 S 1 1.00 7.62648 1.0 S 1 1.00 3.60864 1.0 S 1 1.00 2.01112 1.0 S 1 1.00 1.07017 1.0 S 1 1.00 0.592316 1.0 S 1 1.00 0.367087 1.0 S 1 1.00 0.130292 1.0 S 1 1.00 0.0627337 1.0 S 1 1.00 0.026981 1.0 P 1 1.00 4.42849 1.0 P 1 1.00 2.62808 1.0 P 1 1.00 1.6874 1.0 P 1 1.00 0.780176 1.0 P 1 1.00 0.417653 1.0 P 1 1.00 0.188716 1.0 P 1 1.00 0.0821624 1.0 P 1 1.00 0.0544973 1.0 D 1 1.00 2.35569 1.0 D 1 1.00 0.593824 1.0 D 1 1.00 0.335641 1.0 D 1 1.00 0.115624 1.0 F 1 1.00 0.42382 1.0 F 1 1.00 0.195717 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ba 0 S 1 1.00 1.84739 1.0 S 1 1.00 1.45663 1.0 S 1 1.00 0.895184 1.0 S 1 1.00 0.319215 1.0 S 1 1.00 0.132573 1.0 S 1 1.00 0.0863609 1.0 S 1 1.00 0.0402088 1.0 S 1 1.00 0.017428 1.0 P 1 1.00 2.76613 1.0 P 1 1.00 2.02939 1.0 P 1 1.00 1.02669 1.0 P 1 1.00 0.434916 1.0 P 1 1.00 0.17873 1.0 P 1 1.00 0.0951006 1.0 P 1 1.00 0.062931 1.0 D 1 1.00 2.20854 1.0 D 1 1.00 1.29259 1.0 D 1 1.00 0.896726 1.0 D 1 1.00 0.613048 1.0 D 1 1.00 0.30358 1.0 D 1 1.00 0.13345 1.0 D 1 1.00 0.06549 1.0 F 1 1.00 1.31651 1.0 F 1 1.00 0.730131 1.0 F 1 1.00 0.309321 1.0 G 1 1.00 1.33656 1.0 G 1 1.00 0.573056 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Hf 0 S 1 1.00 5.09283 1.0 S 1 1.00 3.00022 1.0 S 1 1.00 1.81953 1.0 S 1 1.00 1.22299 1.0 S 1 1.00 0.531012 1.0 S 1 1.00 0.30128 1.0 S 1 1.00 0.14431 1.0 S 1 1.00 0.0767662 1.0 P 1 1.00 10.3127 1.0 P 1 1.00 5.69337 1.0 P 1 1.00 4.47593 1.0 P 1 1.00 1.80228 1.0 P 1 1.00 0.893992 1.0 P 1 1.00 0.607174 1.0 P 1 1.00 0.161942 1.0 P 1 1.00 0.0853879 1.0 D 1 1.00 6.86314 1.0 D 1 1.00 4.08168 1.0 D 1 1.00 2.3781 1.0 D 1 1.00 1.12011 1.0 D 1 1.00 0.635273 1.0 D 1 1.00 0.174656 1.0 D 1 1.00 0.136067 1.0 F 1 1.00 4.26726 1.0 F 1 1.00 1.74517 1.0 F 1 1.00 0.801493 1.0 F 1 1.00 0.291575 1.0 F 1 1.00 0.119094 1.0 G 1 1.00 1.42973 1.0 G 1 1.00 0.710769 1.0 G 1 1.00 0.16235 1.0 H 1 1.00 0.613569 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ta 0 S 1 1.00 4.60845 1.0 S 1 1.00 3.21771 1.0 S 1 1.00 2.08765 1.0 S 1 1.00 1.53272 1.0 S 1 1.00 0.596228 1.0 S 1 1.00 0.373236 1.0 S 1 1.00 0.120768 1.0 S 1 1.00 0.0386379 1.0 P 1 1.00 10.4136 1.0 P 1 1.00 4.55428 1.0 P 1 1.00 3.33628 1.0 P 1 1.00 1.76064 1.0 P 1 1.00 0.88082 1.0 P 1 1.00 0.209987 1.0 P 1 1.00 0.144727 1.0 P 1 1.00 0.0496447 1.0 D 1 1.00 7.52552 1.0 D 1 1.00 4.52375 1.0 D 1 1.00 2.64115 1.0 D 1 1.00 1.17963 1.0 D 1 1.00 0.726413 1.0 D 1 1.00 0.224363 1.0 D 1 1.00 0.135997 1.0 F 1 1.00 4.93289 1.0 F 1 1.00 1.964 1.0 F 1 1.00 0.964079 1.0 F 1 1.00 0.33308 1.0 F 1 1.00 0.154108 1.0 G 1 1.00 1.53095 1.0 G 1 1.00 0.821254 1.0 G 1 1.00 0.194886 1.0 H 1 1.00 0.721713 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** W 0 S 1 1.00 5.45793 1.0 S 1 1.00 3.2875 1.0 S 1 1.00 2.10191 1.0 S 1 1.00 1.46637 1.0 S 1 1.00 0.648984 1.0 S 1 1.00 0.364638 1.0 S 1 1.00 0.208675 1.0 S 1 1.00 0.087537 1.0 P 1 1.00 9.57775 1.0 P 1 1.00 4.12205 1.0 P 1 1.00 2.93431 1.0 P 1 1.00 1.93929 1.0 P 1 1.00 0.96749 1.0 P 1 1.00 0.269126 1.0 P 1 1.00 0.13806 1.0 P 1 1.00 0.0664247 1.0 D 1 1.00 7.99716 1.0 D 1 1.00 4.56158 1.0 D 1 1.00 2.48417 1.0 D 1 1.00 1.17975 1.0 D 1 1.00 0.71909 1.0 D 1 1.00 0.304026 1.0 D 1 1.00 0.15416 1.0 F 1 1.00 5.42892 1.0 F 1 1.00 2.6254 1.0 F 1 1.00 1.28107 1.0 F 1 1.00 0.470422 1.0 F 1 1.00 0.183216 1.0 G 1 1.00 1.74835 1.0 G 1 1.00 0.914481 1.0 G 1 1.00 0.265033 1.0 H 1 1.00 0.87271 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Re 0 S 1 1.00 5.35691 1.0 S 1 1.00 3.31227 1.0 S 1 1.00 2.35834 1.0 S 1 1.00 1.54135 1.0 S 1 1.00 0.690232 1.0 S 1 1.00 0.410541 1.0 S 1 1.00 0.205239 1.0 S 1 1.00 0.0984094 1.0 P 1 1.00 8.40225 1.0 P 1 1.00 5.22925 1.0 P 1 1.00 3.23167 1.0 P 1 1.00 1.88718 1.0 P 1 1.00 1.10097 1.0 P 1 1.00 0.298023 1.0 P 1 1.00 0.204425 1.0 P 1 1.00 0.0930735 1.0 D 1 1.00 8.76011 1.0 D 1 1.00 5.20505 1.0 D 1 1.00 2.28331 1.0 D 1 1.00 1.33062 1.0 D 1 1.00 0.575818 1.0 D 1 1.00 0.36208 1.0 D 1 1.00 0.177087 1.0 F 1 1.00 5.70752 1.0 F 1 1.00 2.46581 1.0 F 1 1.00 1.3011 1.0 F 1 1.00 0.538954 1.0 F 1 1.00 0.200926 1.0 G 1 1.00 1.91193 1.0 G 1 1.00 0.975217 1.0 G 1 1.00 0.301896 1.0 H 1 1.00 0.983285 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Os 0 S 1 1.00 5.79093 1.0 S 1 1.00 3.62131 1.0 S 1 1.00 2.62128 1.0 S 1 1.00 1.74123 1.0 S 1 1.00 0.77521 1.0 S 1 1.00 0.456255 1.0 S 1 1.00 0.235103 1.0 S 1 1.00 0.104574 1.0 P 1 1.00 8.97892 1.0 P 1 1.00 5.70651 1.0 P 1 1.00 3.59766 1.0 P 1 1.00 1.89562 1.0 P 1 1.00 1.2792 1.0 P 1 1.00 0.325015 1.0 P 1 1.00 0.249657 1.0 P 1 1.00 0.109322 1.0 D 1 1.00 9.10649 1.0 D 1 1.00 5.04896 1.0 D 1 1.00 2.52024 1.0 D 1 1.00 1.36505 1.0 D 1 1.00 0.606732 1.0 D 1 1.00 0.383152 1.0 D 1 1.00 0.20711 1.0 F 1 1.00 5.84314 1.0 F 1 1.00 2.41993 1.0 F 1 1.00 1.29643 1.0 F 1 1.00 0.574127 1.0 F 1 1.00 0.229621 1.0 G 1 1.00 2.05524 1.0 G 1 1.00 1.07819 1.0 G 1 1.00 0.353253 1.0 H 1 1.00 1.10088 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ir 0 S 1 1.00 6.23964 1.0 S 1 1.00 3.95644 1.0 S 1 1.00 2.93695 1.0 S 1 1.00 1.99199 1.0 S 1 1.00 0.874257 1.0 S 1 1.00 0.506272 1.0 S 1 1.00 0.257076 1.0 S 1 1.00 0.103893 1.0 P 1 1.00 10.3996 1.0 P 1 1.00 6.32217 1.0 P 1 1.00 3.7547 1.0 P 1 1.00 1.90903 1.0 P 1 1.00 1.52894 1.0 P 1 1.00 0.390347 1.0 P 1 1.00 0.256743 1.0 P 1 1.00 0.11206 1.0 D 1 1.00 9.6418 1.0 D 1 1.00 5.36914 1.0 D 1 1.00 2.62862 1.0 D 1 1.00 1.45238 1.0 D 1 1.00 0.643512 1.0 D 1 1.00 0.400376 1.0 D 1 1.00 0.219846 1.0 F 1 1.00 5.91669 1.0 F 1 1.00 2.71603 1.0 F 1 1.00 1.45904 1.0 F 1 1.00 0.642015 1.0 F 1 1.00 0.240003 1.0 G 1 1.00 2.17178 1.0 G 1 1.00 1.20836 1.0 G 1 1.00 0.366626 1.0 H 1 1.00 1.2137 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pt 0 S 1 1.00 7.00131 1.0 S 1 1.00 4.47652 1.0 S 1 1.00 3.31791 1.0 S 1 1.00 2.23854 1.0 S 1 1.00 0.959516 1.0 S 1 1.00 0.550579 1.0 S 1 1.00 0.170331 1.0 S 1 1.00 0.117011 1.0 P 1 1.00 13.1055 1.0 P 1 1.00 9.05413 1.0 P 1 1.00 5.60502 1.0 P 1 1.00 2.11107 1.0 P 1 1.00 1.75946 1.0 P 1 1.00 0.484914 1.0 P 1 1.00 0.26543 1.0 P 1 1.00 0.110964 1.0 D 1 1.00 10.5827 1.0 D 1 1.00 5.09974 1.0 D 1 1.00 2.80429 1.0 D 1 1.00 1.84101 1.0 D 1 1.00 0.776891 1.0 D 1 1.00 0.423092 1.0 D 1 1.00 0.194655 1.0 F 1 1.00 6.018 1.0 F 1 1.00 2.73308 1.0 F 1 1.00 1.41758 1.0 F 1 1.00 0.626542 1.0 F 1 1.00 0.216401 1.0 G 1 1.00 2.30226 1.0 G 1 1.00 1.35154 1.0 G 1 1.00 0.320244 1.0 H 1 1.00 1.31614 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Au 0 S 1 1.00 7.74842 1.0 S 1 1.00 4.95736 1.0 S 1 1.00 3.67619 1.0 S 1 1.00 2.4762 1.0 S 1 1.00 1.05675 1.0 S 1 1.00 0.602601 1.0 S 1 1.00 0.281497 1.0 S 1 1.00 0.0992188 1.0 P 1 1.00 13.909 1.0 P 1 1.00 7.60832 1.0 P 1 1.00 4.17819 1.0 P 1 1.00 2.65613 1.0 P 1 1.00 1.7397 1.0 P 1 1.00 0.455804 1.0 P 1 1.00 0.356411 1.0 P 1 1.00 0.122141 1.0 D 1 1.00 11.4419 1.0 D 1 1.00 5.80698 1.0 D 1 1.00 2.96122 1.0 D 1 1.00 1.84277 1.0 D 1 1.00 0.852841 1.0 D 1 1.00 0.451932 1.0 D 1 1.00 0.235526 1.0 F 1 1.00 6.17846 1.0 F 1 1.00 3.3222 1.0 F 1 1.00 1.65872 1.0 F 1 1.00 0.752391 1.0 F 1 1.00 0.261603 1.0 G 1 1.00 2.37857 1.0 G 1 1.00 1.45618 1.0 G 1 1.00 0.402007 1.0 H 1 1.00 1.451 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Hg 0 S 1 1.00 4.83454 1.0 S 1 1.00 3.90247 1.0 S 1 1.00 3.31641 1.0 S 1 1.00 2.5513 1.0 S 1 1.00 1.3775 1.0 S 1 1.00 0.725202 1.0 S 1 1.00 0.288587 1.0 S 1 1.00 0.119819 1.0 P 1 1.00 15.8198 1.0 P 1 1.00 8.92086 1.0 P 1 1.00 5.32038 1.0 P 1 1.00 2.86898 1.0 P 1 1.00 2.22579 1.0 P 1 1.00 0.537595 1.0 P 1 1.00 0.346735 1.0 P 1 1.00 0.158999 1.0 D 1 1.00 10.1859 1.0 D 1 1.00 5.77011 1.0 D 1 1.00 3.24801 1.0 D 1 1.00 1.92424 1.0 D 1 1.00 0.951443 1.0 D 1 1.00 0.522271 1.0 D 1 1.00 0.269502 1.0 F 1 1.00 6.95896 1.0 F 1 1.00 4.43054 1.0 F 1 1.00 2.02041 1.0 F 1 1.00 0.906676 1.0 F 1 1.00 0.323627 1.0 G 1 1.00 2.53119 1.0 G 1 1.00 1.59087 1.0 G 1 1.00 0.466327 1.0 H 1 1.00 1.61141 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Tl 0 S 1 1.00 13.9132 1.0 S 1 1.00 8.48076 1.0 S 1 1.00 6.22686 1.0 S 1 1.00 4.00617 1.0 S 1 1.00 1.83561 1.0 S 1 1.00 0.76802 1.0 S 1 1.00 0.401247 1.0 S 1 1.00 0.156574 1.0 S 1 1.00 0.0881267 1.0 P 1 1.00 7.15437 1.0 P 1 1.00 6.08047 1.0 P 1 1.00 4.37153 1.0 P 1 1.00 1.57945 1.0 P 1 1.00 1.11485 1.0 P 1 1.00 0.384033 1.0 P 1 1.00 0.205634 1.0 P 1 1.00 0.120417 1.0 D 1 1.00 10.9271 1.0 D 1 1.00 6.18139 1.0 D 1 1.00 3.63893 1.0 D 1 1.00 1.69428 1.0 D 1 1.00 0.744792 1.0 D 1 1.00 0.286074 1.0 D 1 1.00 0.105504 1.0 F 1 1.00 4.73381 1.0 F 1 1.00 3.47266 1.0 F 1 1.00 1.51457 1.0 F 1 1.00 0.628334 1.0 F 1 1.00 0.236725 1.0 G 1 1.00 2.62038 1.0 G 1 1.00 0.470349 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pb 0 S 1 1.00 13.8189 1.0 S 1 1.00 8.56966 1.0 S 1 1.00 6.3889 1.0 S 1 1.00 4.14288 1.0 S 1 1.00 1.65717 1.0 S 1 1.00 0.759527 1.0 S 1 1.00 0.468189 1.0 S 1 1.00 0.185111 1.0 S 1 1.00 0.113449 1.0 P 1 1.00 7.81753 1.0 P 1 1.00 6.01711 1.0 P 1 1.00 4.21893 1.0 P 1 1.00 1.88944 1.0 P 1 1.00 1.14822 1.0 P 1 1.00 0.423924 1.0 P 1 1.00 0.271426 1.0 P 1 1.00 0.147514 1.0 D 1 1.00 11.3652 1.0 D 1 1.00 6.32387 1.0 D 1 1.00 4.03606 1.0 D 1 1.00 1.84286 1.0 D 1 1.00 0.861628 1.0 D 1 1.00 0.340549 1.0 D 1 1.00 0.137625 1.0 F 1 1.00 4.89456 1.0 F 1 1.00 3.81309 1.0 F 1 1.00 1.5441 1.0 F 1 1.00 0.734346 1.0 F 1 1.00 0.281082 1.0 G 1 1.00 2.88854 1.0 G 1 1.00 0.548736 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Bi 0 S 1 1.00 15.1774 1.0 S 1 1.00 9.42966 1.0 S 1 1.00 6.93758 1.0 S 1 1.00 4.39665 1.0 S 1 1.00 1.84819 1.0 S 1 1.00 0.886403 1.0 S 1 1.00 0.517423 1.0 S 1 1.00 0.212094 1.0 S 1 1.00 0.134275 1.0 P 1 1.00 7.776 1.0 P 1 1.00 6.34335 1.0 P 1 1.00 4.29042 1.0 P 1 1.00 2.37065 1.0 P 1 1.00 1.1691 1.0 P 1 1.00 0.472126 1.0 P 1 1.00 0.350389 1.0 P 1 1.00 0.16917 1.0 D 1 1.00 10.7604 1.0 D 1 1.00 6.18748 1.0 D 1 1.00 4.51776 1.0 D 1 1.00 2.13524 1.0 D 1 1.00 1.02673 1.0 D 1 1.00 0.390404 1.0 D 1 1.00 0.177617 1.0 F 1 1.00 4.93922 1.0 F 1 1.00 4.00402 1.0 F 1 1.00 1.83691 1.0 F 1 1.00 0.837738 1.0 F 1 1.00 0.328571 1.0 G 1 1.00 3.14091 1.0 G 1 1.00 0.635959 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Po 0 S 1 1.00 15.7263 1.0 S 1 1.00 9.85553 1.0 S 1 1.00 7.27012 1.0 S 1 1.00 4.61234 1.0 S 1 1.00 1.97362 1.0 S 1 1.00 0.895338 1.0 S 1 1.00 0.487312 1.0 S 1 1.00 0.236816 1.0 S 1 1.00 0.168049 1.0 P 1 1.00 8.29319 1.0 P 1 1.00 6.52948 1.0 P 1 1.00 4.39323 1.0 P 1 1.00 2.49637 1.0 P 1 1.00 1.28721 1.0 P 1 1.00 0.527022 1.0 P 1 1.00 0.393837 1.0 P 1 1.00 0.18913 1.0 D 1 1.00 12.1222 1.0 D 1 1.00 6.99895 1.0 D 1 1.00 4.64264 1.0 D 1 1.00 2.02022 1.0 D 1 1.00 1.08416 1.0 D 1 1.00 0.451856 1.0 D 1 1.00 0.194258 1.0 F 1 1.00 5.45771 1.0 F 1 1.00 4.11949 1.0 F 1 1.00 1.73225 1.0 F 1 1.00 0.86711 1.0 F 1 1.00 0.359292 1.0 G 1 1.00 3.38498 1.0 G 1 1.00 0.71087 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** At 0 S 1 1.00 16.4482 1.0 S 1 1.00 10.282 1.0 S 1 1.00 7.57018 1.0 S 1 1.00 4.75439 1.0 S 1 1.00 2.18389 1.0 S 1 1.00 0.972912 1.0 S 1 1.00 0.500654 1.0 S 1 1.00 0.255193 1.0 S 1 1.00 0.184717 1.0 P 1 1.00 8.65236 1.0 P 1 1.00 6.82939 1.0 P 1 1.00 4.63686 1.0 P 1 1.00 2.6701 1.0 P 1 1.00 1.28439 1.0 P 1 1.00 0.603088 1.0 P 1 1.00 0.426569 1.0 P 1 1.00 0.224372 1.0 D 1 1.00 13.3073 1.0 D 1 1.00 7.51844 1.0 D 1 1.00 4.64679 1.0 D 1 1.00 2.23144 1.0 D 1 1.00 1.15522 1.0 D 1 1.00 0.518217 1.0 D 1 1.00 0.221684 1.0 F 1 1.00 5.86502 1.0 F 1 1.00 4.32209 1.0 F 1 1.00 1.75299 1.0 F 1 1.00 0.954842 1.0 F 1 1.00 0.396485 1.0 G 1 1.00 3.64517 1.0 G 1 1.00 0.795024 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Rn 0 S 1 1.00 17.191 1.0 S 1 1.00 10.8818 1.0 S 1 1.00 8.20118 1.0 S 1 1.00 5.31868 1.0 S 1 1.00 2.69496 1.0 S 1 1.00 1.24523 1.0 S 1 1.00 0.655947 1.0 S 1 1.00 0.275733 1.0 S 1 1.00 0.155381 1.0 P 1 1.00 9.38475 1.0 P 1 1.00 6.72951 1.0 P 1 1.00 5.16872 1.0 P 1 1.00 2.82678 1.0 P 1 1.00 1.35475 1.0 P 1 1.00 0.652642 1.0 P 1 1.00 0.459551 1.0 P 1 1.00 0.263041 1.0 D 1 1.00 14.2388 1.0 D 1 1.00 7.90109 1.0 D 1 1.00 4.72396 1.0 D 1 1.00 2.52539 1.0 D 1 1.00 1.44725 1.0 D 1 1.00 0.642227 1.0 D 1 1.00 0.44689 1.0 D 1 1.00 0.17345 1.0 F 1 1.00 6.88057 1.0 F 1 1.00 4.64561 1.0 F 1 1.00 2.81168 1.0 F 1 1.00 1.32241 1.0 F 1 1.00 0.710226 1.0 F 1 1.00 0.350946 1.0 G 1 1.00 0.608027 1.0 G 1 1.00 3.45701 1.0 G 1 1.00 2.69059 1.0 G 1 1.00 0.961531 1.0 H 1 1.00 3.99778 1.0 H 1 1.00 2.36646 1.0 H 1 1.00 1.08234 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** libint-2.3.0-beta.3/lib/basis/def2-svp-j.g94000066400000000000000000003612761303576675600201610ustar00rootroot00000000000000def2-SVP J-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 15.6752927 0.0186886 3.6063578 0.0631670 1.2080016 0.1204609 S 1 1.00 0.4726794 0.0592485 S 1 1.00 0.2018100 0.0051272 P 2 1.00 2.0281365 1.0 0.5358730 1.0 D 1 1.00 2.2165124 0.0033116 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** He 0 S 3 1.00 50.6720580 0.0651007 12.6182260 0.2103093 3.8995171 0.3791436 S 1 1.00 1.4088465 0.2938041 S 1 1.00 0.5393970 0.0661606 P 2 1.00 4.0 1.0 1.0 1.0 D 1 1.00 4.0 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Li 0 S 7 1.00 498.3689730 0.0207908 162.9342738 0.0542177 57.3246735 0.1776783 21.6427314 0.4181150 8.7345375 0.6535245 3.7491039 0.5492618 1.7006754 0.1701425 S 1 1.00 0.8090859 -0.0097548 S 1 1.00 0.4000933 -0.0050152 S 1 1.00 0.2035793 0.0232200 S 1 1.00 0.1054201 0.0134535 S 1 1.00 0.0549139 0.0006647 P 2 1.00 10.7024696 0.0072923 3.6551543 0.0060940 P 1 1.00 1.2464013 0.0172529 P 1 1.00 0.4246282 -0.0160026 P 1 1.00 0.1446192 -0.0195111 D 2 1.00 1.1510647 -0.0014314 0.6019112 0.0038969 D 1 1.00 0.3109573 0.0024683 D 1 1.00 0.1600032 0.0036451 F 2 1.00 0.5967918 0.0010494 0.1790687 0.0006468 G 1 1.00 1.0460130 -0.0001971 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Be 0 S 7 1.00 931.3932020 0.0339736 309.1384767 0.0769224 109.7579334 0.2770466 41.5609052 0.6423826 16.7186235 1.0888458 7.1095250 0.9162473 3.1768417 0.2832563 S 1 1.00 1.4810941 -0.0784363 S 1 1.00 0.7146066 0.0169349 S 1 1.00 0.3536015 0.0938089 S 1 1.00 0.1776945 0.0544796 S 1 1.00 0.0897625 0.0056480 P 2 1.00 4.8768490 0.0006466 1.8686000 0.0169061 P 1 1.00 0.7059119 -0.0271994 P 1 1.00 0.2644480 0.0190199 P 1 1.00 0.0987920 0.0054201 D 2 1.00 1.5703852 0.0036075 0.6733684 0.0208788 D 1 1.00 0.3299827 0.0084999 D 1 1.00 0.1697927 0.0039819 F 2 1.00 2.2794515 -0.0005539 0.9215384 0.0035407 G 1 1.00 1.3893341 -0.0006334 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** B 0 S 7 1.00 1322.2016723 0.0542834 458.2370653 0.1167149 168.0023641 0.4020230 64.9577690 0.9377941 26.3871856 1.5869087 11.2108611 1.3566478 4.9554460 0.3199019 S 1 1.00 2.2652825 -0.1340611 S 1 1.00 1.0638086 0.0498171 S 1 1.00 0.5095187 0.2553537 S 1 1.00 0.2469859 0.0800208 S 1 1.00 0.1202089 0.0163658 P 2 1.00 9.3560736 -0.0130117 3.9743131 -0.0114013 P 1 1.00 1.6645147 0.0309850 P 1 1.00 0.6913035 -0.0037719 P 1 1.00 0.2863135 0.0449188 D 2 1.00 2.1120313 0.0228072 0.7780769 0.0405259 D 1 1.00 0.3277101 0.0082013 D 1 1.00 0.1449465 0.0024471 F 2 1.00 1.0582718 0.0087498 0.4010000 0.0036145 G 1 1.00 0.6514300 -0.0012389 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** C 0 S 7 1.00 1861.0916331 0.0744171 642.9939764 0.1653957 235.1105725 0.5576484 90.7028894 1.3108298 36.7794552 2.1694681 15.6046273 1.7668846 6.8907294 0.2930769 S 1 1.00 3.1478850 -0.1708702 S 1 1.00 1.4777287 0.1641553 S 1 1.00 0.7076466 0.4149941 S 1 1.00 0.3430122 0.1624366 S 1 1.00 0.1669453 0.0207675 P 2 1.00 13.5472892 -0.0206477 5.4669419 -0.0115282 P 1 1.00 2.1751721 0.0455914 P 1 1.00 0.8582194 0.0028360 P 1 1.00 0.3376720 0.0181875 D 2 1.00 5.9287253 -0.0225948 1.9809209 -0.0476827 D 1 1.00 0.8055417 -0.0365372 D 1 1.00 0.3531244 -0.0145417 F 2 1.00 1.6755626 0.0088798 0.5997536 0.0069903 G 1 1.00 1.0024600 -0.0022192 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** N 0 S 7 1.00 2542.9401785 0.0904668 1029.5472946 0.1455675 424.9053546 0.4594090 178.4573708 1.1392859 76.1362742 2.1795891 32.9338653 2.7604305 14.4155436 1.2837451 S 1 1.00 6.3718891 -0.1702642 S 1 1.00 2.8381742 0.0504472 S 1 1.00 1.2711793 0.6634588 S 1 1.00 0.5712407 0.4116559 S 1 1.00 0.2569887 0.0489167 P 2 1.00 17.8975990 -0.0330656 6.5346319 0.0041582 P 1 1.00 2.3523645 0.0525824 P 1 1.00 0.8397377 0.0017058 P 1 1.00 0.2989335 0.0122960 D 2 1.00 7.6909870 0.0035820 2.3044972 0.0180403 D 1 1.00 0.8403987 0.0194441 D 1 1.00 0.3303797 0.0002361 F 2 1.00 2.3331076 0.0067248 0.8446137 0.0054427 G 1 1.00 1.4037700 -0.0023051 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** O 0 S 7 1.00 2876.8216605 0.1443558 1004.7443032 0.2920041 369.7579954 1.0258517 142.9442404 2.2875516 57.8366425 3.6080237 24.3864983 2.3737865 10.6622662 0.0489414 S 1 1.00 4.8070437 -0.1295186 S 1 1.00 2.2210770 0.7747158 S 1 1.00 1.0447795 0.7647816 S 1 1.00 0.4968425 0.2369803 S 1 1.00 0.2371384 0.0208099 P 2 1.00 64.2613382 -0.0126659 16.3006076 -0.0378744 P 1 1.00 4.3550542 0.0638078 P 1 1.00 1.2019554 0.0169516 P 1 1.00 0.3354196 0.0065743 D 2 1.00 9.2146611 -0.0597914 2.8435251 -0.0846724 D 1 1.00 0.9955759 -0.0466066 D 1 1.00 0.3649441 -0.0096978 F 2 1.00 2.6420115 1.0 0.7345613 1.0 G 1 1.00 1.3931000 -0.0016533 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** F 0 S 7 1.00 3514.9201549 0.1805835 1231.2458815 0.3676084 454.1367336 1.2707881 175.8376258 2.8274164 71.2081775 4.3588226 30.0316883 2.7180994 13.1259023 -0.0804726 S 1 1.00 5.9126861 -0.0023370 S 1 1.00 2.7284431 1.1236274 S 1 1.00 1.2813993 0.9999042 S 1 1.00 0.6082793 0.3119579 S 1 1.00 0.2897894 0.0312295 P 2 1.00 49.3740409 -0.0346332 13.4874956 -0.0096069 P 1 1.00 3.9664900 0.0762067 P 1 1.00 1.2226629 -0.0103329 P 1 1.00 0.3830317 0.0018853 D 2 1.00 29.9719140 -0.0113316 6.7860915 -0.0467639 D 1 1.00 1.8137313 -0.0167604 D 1 1.00 0.5157840 -0.0050777 F 2 1.00 2.8301877 1.0 0.9155962 1.0 G 1 1.00 1.6097500 -0.0005411 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ne 0 S 7 1.00 4165.3443917 0.2215380 1475.2326437 0.4503030 549.2884359 1.5166656 214.3631494 3.3680211 87.3657300 5.1165136 37.0296590 3.1485977 16.2441770 -0.1945455 S 1 1.00 7.3360628 0.1247267 S 1 1.00 3.3907965 1.5785951 S 1 1.00 1.5939747 1.2555710 S 1 1.00 0.7570527 0.3695086 S 1 1.00 0.3608023 0.0368256 P 2 1.00 61.2 -0.0346332 16.7 -0.0096069 P 1 1.00 4.92 0.0762067 P 1 1.00 1.52 1.0 P 1 1.00 0.48 1.0 D 2 1.00 37.17 -0.0113316 8.41 -0.0467639 D 1 1.00 2.25 1.0 D 1 1.00 0.64 1.0 F 2 1.00 3.51 1.0 1.14 1.0 G 1 1.00 2.00 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Na 0 S 7 1.00 3754.9468758 0.3681280 1406.4560878 0.6386505 543.4611528 2.1314027 216.2389118 4.4341952 88.4180110 6.0193186 37.0700801 2.6066659 15.8976971 -0.6617046 S 1 1.00 6.9557845 1.0910786 S 1 1.00 3.0964156 2.3362969 S 1 1.00 1.3983233 0.9741825 S 1 1.00 0.6386578 0.0619929 S 1 1.00 0.2940844 -0.0076913 S 1 1.00 0.1360866 0.0263452 S 1 1.00 0.0630775 0.0027263 P 2 1.00 19.2914768 0.0091163 5.8156595 -0.0286151 P 1 1.00 1.7285804 0.0155463 P 1 1.00 0.5094901 0.0133567 P 1 1.00 0.1497524 -0.0194810 D 2 1.00 14.0911593 0.0025046 3.9826616 0.0012793 D 1 1.00 1.3285602 -0.0023986 D 1 1.00 0.4969388 -0.0006677 D 1 1.00 0.1937075 0.0049815 F 2 1.00 0.1873532 0.0012141 0.0980271 -0.0004706 G 1 1.00 0.0701600 0.0001161 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mg 0 S 7 1.00 4618.7144348 0.4062037 1715.8572368 0.7248204 660.3662172 2.4015050 262.7772421 5.0268089 107.8796646 6.8807535 45.5809298 3.0930185 19.7676678 -0.8061330 S 1 1.00 8.7738606 1.2834607 S 1 1.00 3.9730763 2.9682392 S 1 1.00 1.8294222 1.2081584 S 1 1.00 0.8535432 -0.0228789 S 1 1.00 0.4020431 0.0060268 S 1 1.00 0.1904672 0.0852479 S 1 1.00 0.0904075 0.0238626 P 2 1.00 4.2335270 -0.0089796 1.3598327 0.0169486 P 1 1.00 0.5026752 -0.0127300 P 1 1.00 0.2043109 0.0127291 P 1 1.00 0.0858908 0.0069646 D 2 1.00 15.3639340 0.0072298 3.9275269 0.0022521 D 1 1.00 1.1824901 -0.0081411 D 1 1.00 0.3985299 0.0134364 D 1 1.00 0.1398822 0.0062003 F 2 1.00 2.2586461 -0.0009518 0.4740262 0.0022316 G 1 1.00 0.8087604 -0.0004005 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Al 0 S 7 1.00 4875.9816108 0.5248525 1839.4838989 0.8958282 715.5582316 2.9427043 286.4958622 5.9976464 117.8265577 7.7609764 49.6666399 2.8641690 21.4066429 -1.0464290 S 1 1.00 9.4098725 2.2627888 S 1 1.00 4.2071557 3.6026980 S 1 1.00 1.9077330 0.8061044 S 1 1.00 0.8747225 -0.1790388 S 1 1.00 0.4042979 0.1555884 S 1 1.00 0.1877731 0.1366505 S 1 1.00 0.0873510 0.0104116 P 2 1.00 10.9820947 0.0163880 3.3106913 -0.0029350 P 1 1.00 0.9840322 -0.0059291 P 1 1.00 0.2900384 0.0303071 P 1 1.00 0.0852498 0.0068614 D 3 1.00 21.5501974 0.0114463 5.9277503 0.0082803 1.8822054 -0.0133523 D 1 1.00 0.6586442 0.0135944 D 1 1.00 0.2385982 0.0185676 F 2 1.00 0.5382976 0.0072119 0.1976728 0.0039371 G 1 1.00 0.3262000 -0.0020989 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Si 0 S 7 1.00 5826.7657660 0.5677983 2173.1214409 1.0118069 839.4966509 3.2799844 335.2659622 6.7361713 138.1170978 8.6949143 58.5516054 3.2431556 25.4744274 -1.2520738 S 1 1.00 11.3418415 2.6706099 S 1 1.00 5.1513356 4.3474757 S 1 1.00 2.3788654 0.8729007 S 1 1.00 1.1130498 -0.3244603 S 1 1.00 0.5257427 0.2956979 S 1 1.00 0.2497578 0.1946885 S 1 1.00 0.1188768 0.0318632 P 2 1.00 8.7836931 0.0242245 2.6158248 -0.0153268 P 1 1.00 0.8266040 0.0061588 P 1 1.00 0.2711487 0.0428066 P 1 1.00 0.0900870 0.0015544 D 3 1.00 10.8892767 0.0240593 2.6605925 -0.0189904 0.8067528 0.0242108 D 1 1.00 0.2859848 0.0317147 D 1 1.00 0.1074329 0.0020599 F 2 1.00 0.8103816 0.0088216 0.1988529 0.0020248 G 1 1.00 0.4014900 -0.0016684 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** P 0 S 7 1.00 7402.6405628 0.6312551 2444.3806296 1.0410015 1031.0485275 3.5177235 387.5215861 7.8577024 159.3342518 9.3323916 72.5438912 3.5808385 29.2976155 -1.1039880 S 1 1.00 13.1685047 2.8706692 S 1 1.00 6.4235268 4.9937953 S 1 1.00 3.1479365 1.2003750 S 1 1.00 1.4941282 -0.4895877 S 1 1.00 0.6745215 0.3794973 S 1 1.00 0.3252877 0.3625040 S 1 1.00 0.1527285 0.0512179 P 2 1.00 10.6100703 0.0333958 3.3972489 -0.0239301 P 1 1.00 1.0821336 0.0194214 P 1 1.00 0.3436265 0.0184052 P 1 1.00 0.1090044 0.0008768 D 3 1.00 5.5575593 0.0066400 2.6033240 -0.0123559 1.2378589 0.0087029 D 1 1.00 0.5939646 0.0072180 D 1 1.00 0.2858732 -0.0025575 F 2 1.00 1.0262041 0.0104661 0.2959414 0.0038742 G 1 1.00 0.5510844 -0.0032181 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** S 0 S 7 1.00 7399.0303145 0.7227933 2710.1675859 1.3706745 1034.3279062 4.3217500 410.4645411 8.7624644 168.9762502 10.5289909 71.9687889 3.0836598 31.6172683 -1.5821203 S 1 1.00 14.2796836 4.4920092 S 1 1.00 6.6060948 5.6247567 S 1 1.00 3.1181477 0.2331133 S 1 1.00 1.4954039 -0.4527401 S 1 1.00 0.7254779 0.6731617 S 1 1.00 0.3544216 0.4015653 S 1 1.00 0.1735525 0.0610369 P 2 1.00 12.6998799 0.0457971 4.4295784 -0.0394968 P 1 1.00 1.5232889 0.0357338 P 1 1.00 0.5194667 -0.0040859 P 1 1.00 0.1766547 -0.0036880 D 3 1.00 16.8546461 0.0263236 5.0810461 -0.0190773 1.5102323 0.0213668 D 1 1.00 0.4451331 0.0219369 D 1 1.00 0.1308362 0.0016925 F 2 1.00 1.0809860 1.0 0.4161474 1.0 G 1 1.00 0.6707100 -0.0044361 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cl 0 S 7 1.00 8044.2766240 0.8306605 2924.5123954 1.6146203 1110.8168739 5.0051398 439.9050761 9.9863273 181.1987287 11.3443970 77.4148302 2.6726629 34.1977273 -1.6043227 S 1 1.00 15.5648397 5.7539291 S 1 1.00 7.2707873 6.0638907 S 1 1.00 3.4711900 -0.3199326 S 1 1.00 1.6860808 -0.3947320 S 1 1.00 0.8293125 0.9334036 S 1 1.00 0.4110124 0.4864175 S 1 1.00 0.2042190 0.0781778 P 2 1.00 12.2564993 0.0563086 4.8922575 -0.0563007 P 1 1.00 1.9265460 0.0469222 P 1 1.00 0.7525989 -0.0071758 P 1 1.00 0.2932189 -0.0162325 D 3 1.00 28.4370504 -0.0265404 7.2772298 0.0134848 2.3111621 -0.0136452 D 1 1.00 0.8580943 -0.0131608 D 1 1.00 0.3376227 -0.0045372 F 2 1.00 1.2035685 1.0 0.4700000 1.0 G 1 1.00 0.7521100 -0.0026699 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ar 0 S 7 1.00 9188.5309157 0.8877141 3279.0428273 1.8231585 1227.6297914 5.6127323 481.1823792 11.2156190 196.9697695 12.2962961 83.9606192 2.3552090 37.1435409 -1.5769042 S 1 1.00 16.9892190 7.1038677 S 1 1.00 8.0003093 6.4548370 S 1 1.00 3.8606959 -0.9952810 S 1 1.00 1.8996439 -0.1889378 S 1 1.00 0.9480149 1.2108212 S 1 1.00 0.4771798 0.5527940 S 1 1.00 0.2408781 0.0788216 P 2 1.00 14.10 0.0563086 5.63 -0.0563007 P 1 1.00 2.22 1.0 P 1 1.00 0.87 1.0 P 1 1.00 0.34 1.0 D 3 1.00 32.70 -0.0265404 8.37 0.0134848 2.66 -0.0136452 D 1 1.00 0.99 1.0 D 1 1.00 0.39 1.0 F 2 1.00 1.38 1.0 0.54 1.0 G 1 1.00 0.87 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** K 0 S 12 1.00 15600.4998000 0.6051572 6840.8316412 0.5813049 3055.5125810 2.2844173 1389.0430931 4.7624289 642.1465666 9.1248263 301.6119674 12.2016392 143.7961476 7.5846370 69.5181492 -0.9813327 34.0447209 0.1827059 16.8706410 8.6437278 8.4499772 5.8265076 4.2728448 -1.6665361 S 1 1.00 2.1786969 0.0049863 S 1 1.00 1.1188238 1.5636047 S 1 1.00 0.5779194 0.6232905 S 1 1.00 0.2998881 0.0075801 S 1 1.00 0.1561261 0.0132062 S 1 1.00 0.0814421 0.0115103 S 1 1.00 0.0425117 0.0015798 P 2 1.00 35.0867756 -0.0129960 8.2256301 0.0042675 P 1 1.00 1.9013059 -0.0148988 P 1 1.00 0.4358032 0.0356020 P 1 1.00 0.0996141 -0.0146255 D 2 1.00 4.3574288 0.0014449 1.4555147 -0.0021214 D 1 1.00 0.4793580 -0.0045251 D 1 1.00 0.1565521 0.0065329 D 1 1.00 0.0509859 0.0004860 F 3 1.00 2.2961175 -0.0019497 0.6766476 -0.0019950 0.1981564 0.0021994 G 1 1.00 0.2814606 -0.0007654 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ca 0 S 12 1.00 17917.6370280 0.6831653 8061.4596925 0.3918308 3601.3424667 2.6391299 1620.0122645 4.3734240 778.4284854 9.5722795 357.7554238 13.1715185 172.7026048 8.9978572 84.9193850 -0.4545484 41.0281476 -0.4987409 20.1494249 9.2079374 10.2489427 7.2301219 5.0555149 -1.9039492 S 1 1.00 2.6223894 -0.1384725 S 1 1.00 1.3458864 2.1173709 S 1 1.00 0.6963381 0.6153236 S 1 1.00 0.3565069 -0.0138892 S 1 1.00 0.1853829 0.0025927 S 1 1.00 0.0975465 0.0548225 S 1 1.00 0.0508517 0.0078906 P 2 1.00 12.5452782 -0.0060069 3.5025409 -0.0066064 P 1 1.00 1.0011018 0.0257326 P 1 1.00 0.2902721 -0.0017144 P 1 1.00 0.0845726 0.0173409 D 2 1.00 9.5006987 0.0012657 3.0210015 0.0029405 D 1 1.00 0.9763668 -0.0070814 D 1 1.00 0.3186918 0.0032026 D 1 1.00 0.1043687 0.0052962 F 3 1.00 2.4531931 -0.0083306 0.7229365 -0.0006437 0.2117121 0.0021253 G 1 1.00 0.9854875 -0.0019534 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sc 0 S 12 1.00 98612.7465040 0.2881537 7210.3125501 3.0971477 4075.8639445 -3.0468547 2501.5115273 7.8667177 846.2830005 10.7908312 497.8135157 6.5247306 298.0167777 11.8190682 162.6523616 5.8011585 59.6033884 -1.9154412 35.0608157 2.5873650 20.6240087 8.5944447 12.1317695 6.9837735 S 1 1.00 4.4902120 -2.2231724 S 1 1.00 2.4506794 1.0865928 S 1 1.00 1.4817371 1.7596148 S 1 1.00 0.8376001 0.8693169 S 1 1.00 0.1765263 0.0611055 S 1 1.00 0.0997872 0.0229913 S 1 1.00 0.0606353 0.0108648 P 1 1.00 10.8099871 -0.0162612 P 1 1.00 3.2058514 0.0095104 P 1 1.00 0.9739254 0.0216819 P 1 1.00 0.3002684 0.0008927 P 1 1.00 0.0930355 0.0237489 D 1 1.00 15.0102726 0.0001270 D 1 1.00 4.2489449 0.0007224 D 1 1.00 1.2496854 0.0012863 D 1 1.00 0.3763665 0.0004464 D 1 1.00 0.1142632 -0.0000425 F 2 1.00 3.3095160 -0.0030594 1.7054297 -0.0127954 F 1 1.00 0.8769316 0.0067473 G 1 1.00 5.4407205 0.0317423 G 1 1.00 1.7246112 0.0352184 G 1 1.00 0.5581653 0.0120819 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ti 0 S 12 1.00 19204.6235570 0.9150506 8781.0703955 0.4699773 4148.7833952 3.0298523 1906.8876382 5.4371020 908.9650422 11.0298634 431.5745483 14.8132612 211.1642070 10.3626783 102.2548133 -0.5837071 50.7017530 -0.6326340 25.0892871 11.5043968 12.7562921 8.4908452 6.3986226 -3.0065313 S 1 1.00 3.2036391 0.4229386 S 1 1.00 1.6645345 2.7911389 S 1 1.00 0.8426907 0.7010768 S 1 1.00 0.4321995 0.0393570 S 1 1.00 0.2216023 0.0613957 S 1 1.00 0.1143336 0.0464437 S 1 1.00 0.0588697 0.0053964 P 1 1.00 16.7078840 -0.0072975 P 1 1.00 4.4154511 -0.0061159 P 1 1.00 1.2395226 0.0288908 P 1 1.00 0.3614638 -0.0035596 P 1 1.00 0.1067894 0.0242905 D 1 1.00 10.7607651 0.0008272 D 1 1.00 3.6392680 -0.0053072 D 1 1.00 1.3695124 -0.0115937 D 1 1.00 0.5931772 -0.0046652 D 1 1.00 0.2569230 0.0075375 F 2 1.00 3.1724794 -0.0155587 1.1137039 -0.0010250 F 1 1.00 0.3885240 0.0064951 G 1 1.00 6.9650158 -0.0719791 G 1 1.00 2.1773896 -0.0829719 G 1 1.00 0.6876369 -0.0250650 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** V 0 S 12 1.00 11942.0842430 2.3430425 2430.7110193 8.8888994 841.0764301 14.7776882 494.7508273 7.1901959 291.0298903 13.5563769 171.1940483 2.2742542 59.2366916 -2.0798226 34.8451117 7.1058855 20.4971240 11.0294860 12.0571314 4.4034789 7.0924300 -2.8965426 4.1720176 -0.6430604 S 1 1.00 2.4541279 2.6822253 S 1 1.00 1.4436046 1.6657641 S 1 1.00 0.8491792 0.5747589 S 1 1.00 0.2938336 0.0898967 S 1 1.00 0.1728433 0.0335229 S 1 1.00 0.1016725 0.0338678 S 1 1.00 0.0598074 0.0024470 P 1 1.00 16.7130979 -0.0067910 P 1 1.00 4.7454037 -0.0065330 P 1 1.00 1.3889998 0.0295173 P 1 1.00 0.4142440 -0.0035054 P 1 1.00 0.1243234 0.0236494 D 1 1.00 7.7143225 0.0046868 D 1 1.00 3.1170731 0.0011054 D 1 1.00 1.2767950 -0.0036313 D 1 1.00 0.5273386 0.0020859 D 1 1.00 0.2184050 0.0056681 F 2 1.00 3.1309344 -0.0188627 1.0419780 0.0031524 F 1 1.00 0.3559044 0.0055024 G 1 1.00 8.7130110 0.0338121 G 1 1.00 2.7493872 0.0411332 G 1 1.00 0.8775089 0.0133622 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cr 0 S 12 1.00 22068.3284240 1.2311186 10310.8895880 -0.1803545 5874.1996884 3.0996748 3056.7316460 3.3857089 1578.4919380 8.9414617 809.3861699 12.2195628 438.3568734 15.0612186 220.5886040 9.9023470 115.7826755 -2.5664082 50.5886272 2.0386762 26.0501639 15.6667257 13.2120964 5.6715887 S 1 1.00 7.0565191 -4.1324257 S 1 1.00 3.2438287 2.5134865 S 1 1.00 1.6625711 2.9303082 S 1 1.00 0.7341156 0.4812524 S 1 1.00 0.3736963 0.0398902 S 1 1.00 0.1924875 0.0948590 S 1 1.00 0.0837506 0.0209393 P 1 1.00 19.1759031 -0.0162825 P 1 1.00 4.7052443 0.0058134 P 1 1.00 1.2925721 0.0328032 P 1 1.00 0.3825208 -0.0085505 P 1 1.00 0.1161954 0.0104898 D 1 1.00 31.2759498 -0.0008406 D 1 1.00 7.1528914 -0.0242658 D 1 1.00 1.8136115 -0.0434567 D 1 1.00 0.4919052 -0.0034061 D 1 1.00 0.1365942 0.0036109 F 2 1.00 2.8679160 -0.0195047 0.5851052 0.0115724 F 1 1.00 0.1339202 0.0014336 G 1 1.00 12.4142739 0.0193619 G 1 1.00 4.4448953 0.0312836 G 1 1.00 1.6427198 0.0145788 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mn 0 S 12 1.00 17733.2246460 2.0292530 3609.4490442 7.9031521 1299.6563311 12.7657954 749.4399737 10.3339893 440.8470310 14.0664479 254.2121170 8.7966524 89.7307132 -2.0086132 52.7827710 2.3261543 31.6727660 13.1659295 17.9040623 10.1098077 10.7434900 -2.4278177 6.3196998 -2.1609521 S 1 1.00 3.7921915 2.0643421 S 1 1.00 2.2307008 3.3646654 S 1 1.00 1.2609763 1.1171104 S 1 1.00 0.7417507 0.2966517 S 1 1.00 0.2670826 0.0932427 S 1 1.00 0.1540118 0.0256140 S 1 1.00 0.0905952 0.0345786 P 1 1.00 2.7199275 -0.0169210 P 1 1.00 1.1743733 0.0478257 P 1 1.00 0.5068762 -0.0275246 P 1 1.00 0.2187287 0.0104273 P 1 1.00 0.0943798 0.0149334 D 1 1.00 11.5225001 -0.0037389 D 1 1.00 3.7793049 0.0204126 D 1 1.00 1.2528632 -0.0153393 D 1 1.00 0.4180182 0.0027280 D 1 1.00 0.1397732 0.0059124 F 2 1.00 6.9646522 -0.0024120 2.4170922 -0.0049219 F 1 1.00 0.8415789 0.0029075 G 1 1.00 5.9366152 0.0015904 G 1 1.00 1.4312160 -0.0012821 G 1 1.00 0.3465192 0.0000505 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Fe 0 S 12 1.00 22231.1675350 1.5463792 10088.6252560 0.5616730 4961.4420234 4.8306560 2333.9778892 7.2162778 1195.0581566 13.7667481 605.7548994 17.3953035 312.9849847 13.5974545 146.2270422 -0.1052884 73.1574429 -1.5186939 37.1905224 16.4954218 18.7270618 11.2685887 9.8648356 -5.1127291 S 1 1.00 4.9921254 1.3183030 S 1 1.00 2.5312760 4.6550254 S 1 1.00 1.2321766 1.3101855 S 1 1.00 0.6265715 0.1513152 S 1 1.00 0.3212932 0.0845107 S 1 1.00 0.1627967 0.0694777 S 1 1.00 0.0808724 0.0157801 P 1 1.00 19.0489263 -0.0062879 P 1 1.00 5.1364325 -0.0049488 P 1 1.00 1.3971534 0.0270354 P 1 1.00 0.3820476 -0.0123603 P 1 1.00 0.1046543 0.0199595 D 1 1.00 13.4494385 -0.0256685 D 1 1.00 4.6650265 -0.0262829 D 1 1.00 1.5953692 -0.0486537 D 1 1.00 0.5410331 -0.0025964 D 1 1.00 0.1829694 0.0085806 F 2 1.00 4.4300720 -0.0066965 0.6208564 0.0038112 F 1 1.00 0.0884909 -0.0000953 G 1 1.00 11.9744409 -0.0555001 G 1 1.00 3.6312678 -0.0560530 G 1 1.00 1.0943052 -0.0150572 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Co 0 S 12 1.00 22984.7412470 1.8791745 11624.1099270 -0.1009719 5640.3127898 5.4867635 2645.0376429 6.3829372 1371.0418944 15.3176605 651.5910470 19.3841517 339.5908122 13.7760601 160.5957974 0.4301535 80.4014754 -2.4807282 42.1316835 17.1669735 21.1733240 12.7549558 10.6983797 -5.3364495 S 1 1.00 5.3718887 1.8124877 S 1 1.00 2.7108298 4.9363750 S 1 1.00 1.3406445 1.4812423 S 1 1.00 0.6844781 0.3053361 S 1 1.00 0.3500673 0.1431234 S 1 1.00 0.1771067 0.0358756 S 1 1.00 0.0899548 0.0006055 P 1 1.00 2.4895098 -0.0477884 P 1 1.00 1.1178371 0.0779946 P 1 1.00 0.5057605 -0.0161107 P 1 1.00 0.2298817 -0.0180766 P 1 1.00 0.1046479 0.0010136 D 1 1.00 39.1009947 0.0120719 D 1 1.00 13.4136581 -0.0618794 D 1 1.00 4.5931057 -0.1016032 D 1 1.00 1.5710363 -0.0720917 D 1 1.00 0.5371633 0.0069216 F 2 1.00 6.3589028 -0.0139407 1.8418252 -0.0015213 F 1 1.00 0.5359683 0.0085099 G 1 1.00 18.1954609 0.0650677 G 1 1.00 6.0833764 0.0994221 G 1 1.00 2.0211729 0.0493786 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ni 0 S 12 1.00 22563.9787840 2.3471633 4592.7085051 9.4929055 1589.1724040 16.2456582 934.8072702 11.2020312 549.8866141 16.9261542 323.4627051 10.1481287 111.9248052 -2.8026798 65.8381188 4.5460584 38.7283041 16.3485067 22.7813547 10.6984945 13.4007965 -3.9670080 7.8828213 -1.7808478 S 1 1.00 4.6369536 3.6269036 S 1 1.00 2.7276197 4.3527387 S 1 1.00 1.6044821 1.1235414 S 1 1.00 0.9438130 0.6940712 S 1 1.00 0.5551841 -0.1256659 S 1 1.00 0.3265789 0.2262361 S 1 1.00 0.1130031 0.0396414 P 1 1.00 3.1875428 -0.0135476 P 1 1.00 1.2896458 0.0487879 P 1 1.00 0.5289442 -0.0368103 P 1 1.00 0.2187477 0.0141467 P 1 1.00 0.0907155 0.0114606 D 1 1.00 9.7032658 0.0023627 D 1 1.00 3.9764688 0.0179281 D 1 1.00 1.6295856 -0.0173793 D 1 1.00 0.6723272 0.0048241 D 1 1.00 0.2785147 0.0118576 F 2 1.00 2.2394071 -0.0066692 0.6523378 0.0083570 F 1 1.00 0.1910373 0.0000690 G 1 1.00 15.9627506 0.0567298 G 1 1.00 5.1321451 0.0600436 G 1 1.00 1.6619205 0.0201898 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cu 0 S 12 1.00 22760.1575320 2.0757355 7272.8802874 5.0748858 2725.0817134 12.1893535 1480.3337422 10.7340332 870.7845298 16.9779033 533.0245964 14.5404854 313.5438715 8.6537292 112.8979167 -4.1810761 66.4105374 8.1507841 39.0650209 16.8724469 22.9794234 9.7250596 13.5173075 -5.7359384 S 1 1.00 4.3193796 4.8879037 S 1 1.00 2.5408114 3.6509306 S 1 1.00 1.5552814 0.9780872 S 1 1.00 0.9148714 0.6622433 S 1 1.00 0.3294183 0.1696094 S 1 1.00 0.1139855 0.0204929 S 1 1.00 0.0670503 -0.0018056 P 1 1.00 10.4327236 0.0125183 P 1 1.00 4.0251086 -0.0626251 P 1 1.00 1.5534382 0.0553108 P 1 1.00 0.5996423 0.0049618 P 1 1.00 0.2314823 -0.0265968 D 2 1.00 19.6140080 -0.0211366 7.2975860 0.0263009 D 1 1.00 2.7500946 -0.0031456 D 1 1.00 1.0444408 -0.0146906 D 1 1.00 0.3976934 0.0008400 F 1 1.00 5.8169042 -0.0043051 F 1 1.00 0.7156542 0.0031524 F 1 1.00 0.0892019 -0.0001229 G 1 1.00 15.3794722 0.0065104 G 1 1.00 4.2631148 0.0047914 G 1 1.00 1.1926492 -0.0006660 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zn 0 S 12 1.00 30551.9544690 2.1427401 6218.5939138 8.8047088 2151.7624792 16.0008682 1265.7425993 11.2584053 744.5544493 19.5302706 437.9731932 13.5622422 257.6312829 3.0481957 151.5478092 -2.5872090 52.4386854 17.8287839 30.8462846 14.3096651 10.6734543 -5.5459298 6.2785024 4.7543194 S 1 1.00 3.6932366 4.7018703 S 1 1.00 2.1724920 3.0337446 S 1 1.00 1.2779365 0.4322469 S 1 1.00 0.7517273 0.3677663 S 1 1.00 0.2601132 0.1189962 S 1 1.00 0.1530078 0.0319696 S 1 1.00 0.0900046 0.0110124 P 1 1.00 3.2312922 -0.0273613 P 1 1.00 1.3537231 0.0327360 P 1 1.00 0.5635201 -0.0173812 P 1 1.00 0.2336862 0.0156617 P 1 1.00 0.0967846 0.0066581 D 1 1.00 15.2191565 -0.0039712 D 1 1.00 5.1494048 0.0267318 D 1 1.00 1.7418300 -0.0226252 D 1 1.00 0.5890930 0.0091283 D 1 1.00 0.1992225 0.0094735 F 2 1.00 6.3320732 0.0043183 2.2893036 -0.0028012 F 1 1.00 0.8347658 0.0013646 G 1 1.00 13.7400089 0.0011933 G 1 1.00 3.3877103 0.0005860 G 1 1.00 0.8352674 -0.0004519 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ga 0 S 12 1.00 22118.8686370 3.6312148 11563.1894470 -1.1372003 6066.9073717 8.7100393 3064.1629886 7.9912451 1582.3294729 20.7576561 785.5319670 22.0229881 420.5746558 15.8971216 218.3678189 -1.8721945 107.8151898 -0.1109626 51.4202463 24.3297099 27.1061684 10.8281431 13.4767963 -7.2300603 S 1 1.00 6.6121251 5.6014149 S 1 1.00 3.3168950 6.9420357 S 1 1.00 1.5368355 1.3608401 S 1 1.00 0.8029702 0.1002162 S 1 1.00 0.3746460 0.2175493 S 1 1.00 0.1924527 0.0867454 S 1 1.00 0.0894794 0.0132891 P 2 1.00 6.4816513 1.0 1.9990599 1.0 P 1 1.00 0.6508461 0.0110696 P 1 1.00 0.2192172 0.0461054 P 1 1.00 0.0746963 0.0015543 D 3 1.00 23.3115125 -0.0026250 6.5778878 0.0200621 1.8734606 -0.0169174 D 1 1.00 0.5365944 0.0187423 D 1 1.00 0.1539803 0.0052865 F 2 1.00 2.0365377 -0.0012599 0.5063106 0.0032855 F 1 1.00 0.1257500 0.0008062 G 1 1.00 0.9825567 -0.0007256 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ge 0 S 12 1.00 28796.4428680 2.8646544 14646.9616880 -0.4061824 7471.7899835 7.2992336 3895.3057027 7.0744512 2011.5304056 18.8178893 1021.2184280 22.5492061 530.7010175 21.3994917 255.3655914 1.6377927 131.8672763 -3.2635898 62.5282421 21.6195717 33.3202533 17.5304788 16.2383651 -7.4182512 S 1 1.00 7.8587116 3.4606933 S 1 1.00 4.2116039 8.7192549 S 1 1.00 2.0601257 2.3311726 S 1 1.00 1.0018843 -0.0201682 S 1 1.00 0.4972238 0.3303515 S 1 1.00 0.2356806 0.1861312 S 1 1.00 0.1116319 0.0254341 P 2 1.00 7.6822072 1.0 2.4152641 1.0 P 1 1.00 0.7834626 0.0166683 P 1 1.00 0.2590749 0.0404441 P 1 1.00 0.0862290 0.0021630 D 3 1.00 6.0738920 -0.0201057 1.9956548 0.0227678 0.7038653 -0.0238263 D 1 1.00 0.2596990 -0.0153831 D 1 1.00 0.0973145 -0.0006119 F 2 1.00 2.4274828 -0.0023660 0.7006729 0.0061731 F 1 1.00 0.2019000 0.0012003 G 1 1.00 0.8994605 -0.0024009 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** As 0 S 12 1.00 26349.9022630 3.0537145 9117.6127284 5.5690714 3154.8831200 22.1466660 1091.6549976 35.2107294 642.1499806 6.7189378 377.7352721 16.8044997 222.1972126 -7.5350959 76.8848444 13.2913279 45.2263778 23.1205976 26.6037509 3.5902044 15.6492648 -7.8992726 9.2054496 3.3276883 S 1 1.00 5.4149702 8.1289430 S 1 1.00 3.1852765 4.6135976 S 1 1.00 1.8736920 0.5288351 S 1 1.00 0.6483363 0.1749183 S 1 1.00 0.3813743 0.3997195 S 1 1.00 0.2243378 0.1053646 S 1 1.00 0.1319634 0.0371426 P 2 1.00 7.2637315 0.0100015 2.4151705 -0.0279590 P 1 1.00 0.8192826 0.0291851 P 1 1.00 0.2813347 0.0246331 P 1 1.00 0.0970052 0.0001270 D 3 1.00 22.8613405 -0.0028615 7.4219103 0.0114491 2.4809102 -0.0120303 D 1 1.00 0.8443001 0.0114339 D 1 1.00 0.2890752 -0.0069375 F 2 1.00 2.8008427 -0.0029300 0.9558538 0.0064388 F 1 1.00 0.3262074 0.0025260 G 1 1.00 0.8920726 -0.0029234 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Se 0 S 12 1.00 182587.1093200 0.7871683 20799.6860920 2.8434576 10963.6341210 4.8057763 3793.6448116 18.7809406 1539.6773146 26.6954015 836.2676977 20.3863962 491.9221613 15.1527499 176.2716372 -3.8835832 100.1266273 5.9543421 58.8980144 26.3213790 33.4555214 11.6714825 19.0063819 -8.6271219 S 1 1.00 7.0518801 8.2612206 S 1 1.00 4.1481646 7.5205447 S 1 1.00 2.3920173 0.9466243 S 1 1.00 0.8443241 0.0226109 S 1 1.00 0.4966612 0.6347290 S 1 1.00 0.2821158 0.2060473 S 1 1.00 0.1602725 0.0603877 P 2 1.00 8.7516826 0.0107828 2.8944407 -0.0295335 P 1 1.00 0.9766426 0.0340864 P 1 1.00 0.3335879 0.0121968 P 1 1.00 0.1144109 0.0021419 D 3 1.00 7.8807486 -0.0168739 2.6611416 0.0192822 0.9250344 -0.0220267 D 1 1.00 0.3273259 -0.0087679 D 1 1.00 0.1165229 -0.0001791 F 2 1.00 3.0536409 -0.0031967 0.8481417 0.0110377 F 1 1.00 0.2355400 0.0016419 G 1 1.00 0.9616190 -0.0038648 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Br 0 S 12 1.00 181929.6907400 0.9703820 21782.5062350 3.1341819 7843.2391724 11.0443801 2608.0271777 24.6916778 1564.9696465 12.3123948 920.5703545 24.6284398 552.3963380 16.2668646 191.1405907 -3.1865943 108.0484426 5.1797612 64.8354183 25.8419691 38.1384803 15.5771030 22.4343995 -9.1953776 S 1 1.00 13.1967052 -1.3048405 S 1 1.00 7.9187991 8.5738870 S 1 1.00 4.6581170 9.2928352 S 1 1.00 2.6331523 0.5617368 S 1 1.00 0.5577180 0.8600521 S 1 1.00 0.3152683 0.2596004 S 1 1.00 0.1854519 0.0721463 P 2 1.00 8.4481854 0.0134690 3.0812881 -0.0389777 P 1 1.00 1.1536778 0.0500453 P 1 1.00 0.4389478 -0.0087970 P 1 1.00 0.1679158 0.0062473 D 3 1.00 8.7933629 -0.0194411 3.5598266 0.0201204 1.4866514 -0.0158267 D 1 1.00 0.6328484 -0.0103896 D 1 1.00 0.2711415 -0.0137988 F 2 1.00 3.4681858 -0.0029576 0.8708007 0.0124094 F 1 1.00 0.2186427 0.0004936 G 1 1.00 1.1078575 -0.0027251 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Kr 0 S 12 1.00 25124.7655573 5.4122684 5113.9351604 23.8184381 3008.1970688 -8.4029924 1769.5276379 45.6087554 612.2932660 36.4135060 360.1724993 -9.8041476 211.8661701 2.6373869 124.6271554 -0.1448996 73.3100894 27.9730114 43.1235808 18.4639348 25.3668115 -8.3616758 14.9216534 -3.2585745 S 1 1.00 8.7774429 9.6168737 S 1 1.00 5.1632016 10.6493759 S 1 1.00 3.0371773 0.1799607 S 1 1.00 1.0509263 0.0519737 S 1 1.00 0.6181920 1.0828540 S 1 1.00 0.3636423 0.2804390 S 1 1.00 0.2139072 0.1074628 P 2 1.00 9.72 0.0134690 3.54 -0.0389777 P 1 1.00 1.33 1.0 P 1 1.00 0.50 1.0 P 1 1.00 0.19 1.0 D 3 1.00 10.11 -0.0194411 4.09 0.0201204 1.71 -0.0158267 D 1 1.00 0.73 1.0 D 1 1.00 0.31 1.0 F 2 1.00 3.99 -0.0029576 1.00 0.0124094 F 1 1.00 0.25 1.0 G 1 1.00 1.27 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rb 0 S 4 1.00 14.8277116 0.0608401 8.7221830 -0.4741652 5.1306958 1.5852121 3.0180562 -1.8427056 S 1 1.00 1.7753272 -0.7055656 S 1 1.00 1.0443101 1.0825966 S 1 1.00 0.6143000 0.9039138 S 1 1.00 0.3613529 0.2340875 S 1 1.00 0.0735504 0.0190446 S 1 1.00 0.0432649 -0.0010159 S 1 1.00 0.0254499 0.0007439 P 2 1.00 3.0726016 0.0090140 1.1369353 -0.0358530 P 1 1.00 0.4569368 0.0387502 P 1 1.00 0.1936542 0.0104052 P 1 1.00 0.0835914 -0.0155420 D 2 1.00 1.3411819 0.0009034 0.4379095 -0.0071483 D 1 1.00 0.1567271 0.0054534 D 1 1.00 0.0595258 0.0020127 D 1 1.00 0.0230791 -0.0000857 F 3 1.00 0.8445587 -0.0026174 0.3153454 -0.0002409 0.1184513 0.0017392 G 1 1.00 0.1808175 -0.0005805 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sr 0 S 4 1.00 31.8879343 0.0098846 9.4301300 -0.4292237 5.6307588 1.8718426 3.3787864 -2.2401775 S 1 1.00 1.9875213 -1.0459798 S 1 1.00 1.1926297 1.5872570 S 1 1.00 0.6877236 1.0628047 S 1 1.00 0.4045433 0.1207048 S 1 1.00 0.1399804 -0.0014185 S 1 1.00 0.0823414 0.0523519 S 1 1.00 0.0416009 0.0055320 P 2 1.00 1.2481443 -0.0208349 0.6134265 0.0441633 P 1 1.00 0.2972469 -0.0117882 P 1 1.00 0.1428327 0.0034458 P 1 1.00 0.0684432 0.0121751 D 2 1.00 6.8818940 -0.0017912 2.2949967 0.0041742 D 1 1.00 0.7554207 -0.0072096 D 1 1.00 0.2467349 0.0030798 D 1 1.00 0.0803815 0.0033670 F 3 1.00 1.1408701 -0.0079217 0.3641675 0.0018987 0.1173184 0.0014617 G 1 1.00 0.5831166 -0.0019680 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Y 0 S 4 1.00 18.4228114 0.0772748 10.8369476 -0.6623447 6.3746749 2.2907103 3.7498086 -2.6367675 S 1 1.00 2.2278274 -1.2630679 S 1 1.00 1.3104867 2.1090354 S 1 1.00 0.7632421 1.0378195 S 1 1.00 0.4489659 0.0761421 S 1 1.00 0.1569050 0.0391803 S 1 1.00 0.0922971 0.0750974 S 1 1.00 0.0537548 0.0067681 P 1 1.00 1.9203007 -0.0189987 P 1 1.00 0.7990992 0.0569819 P 1 1.00 0.3478309 -0.0332631 P 1 1.00 0.1557017 0.0293924 P 1 1.00 0.0703636 0.0078524 D 1 1.00 5.7534743 -0.0019703 D 1 1.00 1.5794103 0.0085600 D 1 1.00 0.5341157 0.0058071 D 1 1.00 0.2098183 -0.0109252 D 1 1.00 0.0871171 -0.0012422 F 2 1.00 1.4562045 -0.0211924 0.4296594 0.0072121 F 1 1.00 0.1278076 0.0057355 G 1 1.00 1.2949792 -0.0069217 G 1 1.00 0.3816201 -0.0034052 G 1 1.00 0.1117575 -0.0001238 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zr 0 S 4 1.00 31.9496472 0.0195674 11.3910710 -0.5829896 6.7006298 2.5436590 3.9415468 -3.3335860 S 1 1.00 2.2841235 -1.1025801 S 1 1.00 1.3981576 2.4449632 S 1 1.00 0.8224456 0.9442535 S 1 1.00 0.4580096 0.2849803 S 1 1.00 0.1716120 0.0927324 S 1 1.00 0.0984717 0.0408062 S 1 1.00 0.0579245 0.0061353 P 1 1.00 4.1403511 0.0046965 P 1 1.00 1.8165899 -0.0261014 P 1 1.00 0.7885726 0.0484164 P 1 1.00 0.3401489 -0.0181762 P 1 1.00 0.1464135 0.0222905 D 1 1.00 2.3340737 0.0057914 D 1 1.00 1.0436609 -0.0117083 D 1 1.00 0.4601097 -0.0029746 D 1 1.00 0.2011495 -0.0048693 D 1 1.00 0.0876937 0.0011630 F 2 1.00 1.3813732 -0.0193482 0.4572625 0.0096168 F 1 1.00 0.1536990 0.0035806 G 1 1.00 1.7041213 0.0409467 G 1 1.00 0.6942669 0.0321446 G 1 1.00 0.2810797 0.0088093 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nb 0 S 4 1.00 23.6097510 0.0912480 12.9971517 -0.8368562 7.6453831 2.7528925 4.2087782 -3.5380896 S 1 1.00 2.5422363 -1.1550316 S 1 1.00 1.5561536 2.3966300 S 1 1.00 0.9153844 1.2961509 S 1 1.00 0.4653603 0.4380934 S 1 1.00 0.2045671 0.1218763 S 1 1.00 0.1112405 0.0160331 S 1 1.00 0.0687820 0.0028044 P 1 1.00 5.9462204 0.0130780 P 1 1.00 2.0624858 -0.0372894 P 1 1.00 0.7053392 0.0384440 P 1 1.00 0.2391997 0.0099773 P 1 1.00 0.0808938 0.0003522 D 1 1.00 2.7449282 0.0046132 D 1 1.00 1.1660024 -0.0368833 D 1 1.00 0.4883430 -0.0006567 D 1 1.00 0.2028178 -0.0019691 D 1 1.00 0.0840000 -0.0001161 F 2 1.00 1.3761326 -0.0164750 0.6115734 0.0087170 F 1 1.00 0.2755593 0.0013529 G 1 1.00 1.8119518 0.0174156 G 1 1.00 0.6678930 0.0089653 G 1 1.00 0.2446494 0.0024517 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mo 0 S 4 1.00 22.6901662 0.1949917 13.6509970 -1.4097522 8.3560478 3.9693529 4.9153221 -3.9889833 S 1 1.00 3.0020634 -1.8916027 S 1 1.00 1.7008034 2.8537224 S 1 1.00 1.0004726 1.3330890 S 1 1.00 0.5585539 0.5294105 S 1 1.00 0.2467601 0.1825446 S 1 1.00 0.1197869 0.0350951 S 1 1.00 0.0704629 0.0030547 P 1 1.00 1.7973997 -0.0280976 P 1 1.00 0.8392010 0.0586922 P 1 1.00 0.3863176 -0.0142975 P 1 1.00 0.1763512 0.0101649 P 1 1.00 0.0802794 0.0001163 D 1 1.00 2.5392437 0.0080985 D 1 1.00 1.1855659 -0.0103385 D 1 1.00 0.5457631 -0.0056162 D 1 1.00 0.2491370 -0.0102279 D 1 1.00 0.1134133 -0.0016306 F 2 1.00 1.7005722 -0.0210507 0.7055475 0.0101358 F 1 1.00 0.2986974 0.0029125 G 1 1.00 2.0378148 0.0090181 G 1 1.00 0.7511470 0.0014579 G 1 1.00 0.2751454 0.0008835 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tc 0 S 4 1.00 24.8047177 0.1969662 14.8842890 -1.3943496 8.7554639 4.4802534 5.2537931 -4.9671050 S 1 1.00 3.0753955 -1.8426465 S 1 1.00 1.7821012 3.4225978 S 1 1.00 1.0482948 1.2785008 S 1 1.00 0.5837533 0.6932854 S 1 1.00 0.2253937 0.1894790 S 1 1.00 0.1255127 0.0020034 S 1 1.00 0.0738310 0.0098414 P 1 1.00 7.6664708 0.0114058 P 1 1.00 2.6591660 -0.0353321 P 1 1.00 0.9093949 0.0508359 P 1 1.00 0.3084006 -0.0059814 P 1 1.00 0.1042965 0.0023174 D 1 1.00 5.6542827 -0.0077142 D 1 1.00 2.3987947 0.0119366 D 1 1.00 1.0009673 0.0293466 D 1 1.00 0.4136089 0.0093865 D 1 1.00 0.1703531 0.0019693 F 2 1.00 1.5866517 -0.0186055 0.6286164 0.0125267 F 1 1.00 0.2618564 -0.0001327 G 1 1.00 2.2280694 0.0331682 G 1 1.00 0.8126598 0.0129781 G 1 1.00 0.2951546 0.0029686 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ru 0 S 4 1.00 26.6762856 0.2165048 15.6919322 -1.6924857 9.5102427 5.1491315 5.5942603 -5.8321471 S 1 1.00 3.2101693 -1.6589959 S 1 1.00 1.8788006 3.7136026 S 1 1.00 1.1051768 1.5250798 S 1 1.00 0.5884287 0.7380653 S 1 1.00 0.2485272 0.1692541 S 1 1.00 0.1323232 0.0214899 S 1 1.00 0.0778372 0.0047811 P 1 1.00 8.7134989 0.0113560 P 1 1.00 2.8784139 -0.0343923 P 1 1.00 0.9374995 0.0488087 P 1 1.00 0.3027920 -0.0027843 P 1 1.00 0.0975236 -0.0016201 D 1 1.00 2.2115508 0.0078913 D 1 1.00 1.0869127 -0.0041759 D 1 1.00 0.5266832 0.0029830 D 1 1.00 0.2530812 -0.0066125 D 1 1.00 0.1212725 -0.0003084 F 2 1.00 1.7397365 -0.0181947 0.7482841 0.0122301 F 1 1.00 0.3542304 -0.0007698 G 1 1.00 2.5071456 0.0729714 G 1 1.00 0.9241443 0.0347206 G 1 1.00 0.3385144 0.0042387 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rh 0 S 4 1.00 29.3101190 0.2308387 17.2412460 -1.6855742 10.1419091 5.4619560 5.9658287 -6.5704893 S 1 1.00 3.3723789 -1.5692224 S 1 1.00 1.9837523 4.1042386 S 1 1.00 1.1496062 1.6157725 S 1 1.00 0.6728683 0.7715724 S 1 1.00 0.3958049 0.1915225 S 1 1.00 0.2282225 0.1354333 S 1 1.00 0.0907871 0.0031274 P 1 1.00 4.4734721 -0.0001018 P 1 1.00 2.1985809 -0.0346250 P 1 1.00 1.0653622 0.0806528 P 1 1.00 0.5119266 -0.0171196 P 1 1.00 0.2453071 -0.0152897 D 1 1.00 6.5749622 0.0235711 D 1 1.00 2.8104159 -0.0567584 D 1 1.00 1.2629928 -0.0593122 D 1 1.00 0.5856334 0.0099826 D 1 1.00 0.2744598 0.0050638 F 2 1.00 1.7971363 -0.0240558 0.7726280 0.0164170 F 1 1.00 0.3300935 0.0041275 G 1 1.00 7.0667397 0.0081334 G 1 1.00 2.4807901 0.0572796 G 1 1.00 0.8654422 0.0167799 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pd 0 S 4 1.00 51.0211803 0.0538811 17.6543867 -1.3608599 10.3849330 5.9322863 6.2315704 -7.8659686 S 1 1.00 3.6656295 -1.3215872 S 1 1.00 2.1995933 4.1735311 S 1 1.00 1.2683839 2.2689133 S 1 1.00 0.7461081 0.6712480 S 1 1.00 0.4477087 0.3367069 S 1 1.00 0.2581689 0.0896295 S 1 1.00 0.1518640 0.0380638 P 1 1.00 5.6999676 0.0141426 P 1 1.00 2.5155374 -0.0569343 P 1 1.00 1.1229524 0.0732647 P 1 1.00 0.5047808 -0.0021359 P 1 1.00 0.2274325 -0.0233875 D 1 1.00 3.8006002 0.0012299 D 1 1.00 1.5882692 -0.0485992 D 1 1.00 0.6550157 -0.0041355 D 1 1.00 0.2680210 0.0031650 D 1 1.00 0.1093843 -0.0006315 F 2 1.00 2.0106185 -0.0150205 0.8268460 0.0105330 F 1 1.00 0.3451253 0.0027275 G 1 1.00 7.5375072 0.0047006 G 1 1.00 2.7664349 0.0340131 G 1 1.00 1.0133462 0.0097463 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ag 0 S 4 1.00 33.0003921 0.2038586 19.4119948 -1.6877257 11.0829946 6.6111686 6.5194084 -9.3277547 S 1 1.00 3.7221609 -0.4582552 S 1 1.00 2.2558505 4.4241274 S 1 1.00 1.3269709 2.3916529 S 1 1.00 0.7982463 0.7922029 S 1 1.00 0.3973142 0.3672976 S 1 1.00 0.1459674 0.0505674 S 1 1.00 0.0619668 0.0003115 P 1 1.00 8.6302966 0.0181446 P 1 1.00 2.6201449 -0.0579345 P 1 1.00 0.8433914 0.0710520 P 1 1.00 0.2816572 -0.0287439 P 1 1.00 0.0952523 -0.0047699 D 1 1.00 7.2207512 -0.0100289 D 1 1.00 3.2511233 0.0337244 D 1 1.00 1.4866000 -0.0143934 D 1 1.00 0.6861688 -0.0134013 D 1 1.00 0.3177130 0.0001632 F 2 1.00 4.3005188 -0.0015244 1.6452068 -0.0021536 F 1 1.00 0.6333305 0.0034774 G 1 1.00 4.3915496 0.0028464 G 1 1.00 2.0620255 0.0033503 G 1 1.00 0.9729182 -0.0008695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cd 0 S 4 1.00 51.9694461 0.0883266 20.2189912 -1.7697622 11.8935239 7.5473655 7.1368136 -10.1983309 S 1 1.00 4.0343163 -1.0927616 S 1 1.00 2.4208270 5.3174660 S 1 1.00 1.4240158 2.6936134 S 1 1.00 0.7450006 0.8771888 S 1 1.00 0.2949185 0.1850001 S 1 1.00 0.1704979 0.0405807 S 1 1.00 0.1002929 0.0268722 P 1 1.00 1.8931176 -0.0250445 P 1 1.00 0.8838914 0.0320446 P 1 1.00 0.4068903 -0.0152044 P 1 1.00 0.1857425 0.0150557 P 1 1.00 0.0845546 0.0034040 D 1 1.00 8.6400749 -0.0050684 D 1 1.00 3.0268264 0.0281445 D 1 1.00 1.0897690 -0.0279352 D 1 1.00 0.3989943 0.0110911 D 1 1.00 0.1469111 0.0058711 F 2 1.00 3.2884486 0.0037392 1.3487599 -0.0029125 F 1 1.00 0.5670248 0.0011575 G 1 1.00 5.9447998 0.0006741 G 1 1.00 2.0610067 0.0012980 G 1 1.00 0.7189977 -0.0009113 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** In 0 S 4 1.00 49.9211080 0.1736250 29.3653568 -0.8112730 11.7138181 6.3143059 6.8904810 -12.3674999 S 1 1.00 4.0937562 1.8377240 S 1 1.00 2.4080918 5.2955492 S 1 1.00 1.4815213 2.5377656 S 1 1.00 0.7966937 0.7816533 S 1 1.00 0.2883217 0.2330778 S 1 1.00 0.1696010 0.0610977 S 1 1.00 0.0856835 0.0154366 P 2 1.00 3.7832538 1.0 1.3534047 1.0 P 1 1.00 0.5058912 0.0168893 P 1 1.00 0.1943310 0.0376631 P 1 1.00 0.0753446 0.0026298 D 3 1.00 9.5381158 -0.0036902 3.3034566 0.0200371 1.1799064 -0.0213596 D 1 1.00 0.4294894 0.0160099 D 1 1.00 0.1573383 0.0057634 F 2 1.00 1.1653200 -0.0017274 0.3487082 0.0022936 F 1 1.00 0.1039500 0.0005247 G 1 1.00 0.6332593 -0.0007994 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sn 0 S 4 1.00 31.2387916 -0.4647563 19.1218880 0.7746856 11.2481691 4.9426802 6.8852289 -13.7382140 S 1 1.00 4.1524054 4.5680214 S 1 1.00 2.2894704 5.7429605 S 1 1.00 1.3467473 2.0193063 S 1 1.00 0.5371532 0.3276598 S 1 1.00 0.2741191 0.2086801 S 1 1.00 0.1612465 0.0989278 S 1 1.00 0.0782836 0.0102271 P 2 1.00 4.2249132 1.0 1.5867453 1.0 P 1 1.00 0.5870916 0.0256092 P 1 1.00 0.2153060 0.0322861 P 1 1.00 0.0787283 0.0016698 D 3 1.00 3.1923180 -0.0186449 1.3067780 0.0245523 0.5384098 -0.0179147 D 1 1.00 0.2227010 -0.0124363 D 1 1.00 0.0922357 -0.0007457 F 2 1.00 1.4966252 -0.0014873 0.6167066 0.0017655 F 1 1.00 0.2536500 0.0025646 G 1 1.00 0.5747157 -0.0024205 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sb 0 S 4 1.00 57.7143676 0.2216592 33.9496271 -0.9373366 13.1424655 7.5699431 7.7308618 -15.5941282 S 1 1.00 4.6853613 2.9492367 S 1 1.00 2.7560948 6.8939008 S 1 1.00 1.6703571 2.8356894 S 1 1.00 0.8567648 0.2973843 S 1 1.00 0.3459747 0.4399703 S 1 1.00 0.1941107 0.1407647 S 1 1.00 0.1141828 0.0306082 P 2 1.00 4.8928790 0.0161202 1.7252227 -0.0430711 P 1 1.00 0.6206252 0.0346402 P 1 1.00 0.2260065 0.0211668 P 1 1.00 0.0826410 0.0018079 D 3 1.00 3.1261744 0.0079150 1.3258246 -0.0129211 0.5750726 0.0118939 D 1 1.00 0.2528859 -0.0085159 D 1 1.00 0.1117206 -0.0016314 F 2 1.00 1.8404045 0.0032631 0.9629380 -0.0072133 F 1 1.00 0.5029600 0.0087065 G 1 1.00 0.7040401 -0.0033090 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Te 0 S 4 1.00 45.8923171 0.2824062 25.9421266 -2.6481348 15.2600740 10.3488865 8.9765139 -15.0383635 S 1 1.00 5.2803021 -1.1878378 S 1 1.00 3.1684917 9.4677160 S 1 1.00 1.8638186 2.9347566 S 1 1.00 1.1184008 0.2761735 S 1 1.00 0.3869899 0.6025633 S 1 1.00 0.2276411 0.1700390 S 1 1.00 0.1339065 0.0616018 P 2 1.00 5.5689637 0.0192092 2.0332966 -0.0471192 P 1 1.00 0.7319547 0.0394711 P 1 1.00 0.2612903 0.0128218 P 1 1.00 0.0930153 0.0011498 D 3 1.00 4.1438402 0.0169742 1.6316912 -0.0193454 0.6537365 0.0174281 D 1 1.00 0.2646969 0.0186739 D 1 1.00 0.1075556 0.0018136 F 2 1.00 1.7885159 -0.0030102 0.7768242 0.0046119 F 1 1.00 0.3367900 0.0038150 G 1 1.00 0.7345132 -0.0041990 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** I 0 S 4 1.00 129.9537471 0.0331547 25.6994960 -2.2540948 15.6359930 10.9929981 9.2032587 -17.9755829 S 1 1.00 5.4136814 1.3660383 S 1 1.00 3.1529885 10.6040521 S 1 1.00 1.8546991 1.8140037 S 1 1.00 0.6481820 0.2070696 S 1 1.00 0.3812835 0.7208308 S 1 1.00 0.2220638 0.1550170 S 1 1.00 0.1306257 0.0479420 P 2 1.00 6.3414007 0.0175949 2.2502515 -0.0450366 P 1 1.00 0.7853950 0.0437747 P 1 1.00 0.2714491 0.0026449 P 1 1.00 0.0935145 -0.0009715 D 3 1.00 14.1399698 0.0037566 5.2162306 -0.0186363 1.9554103 0.0143662 D 1 1.00 0.7402137 -0.0132379 D 1 1.00 0.2811242 -0.0194808 F 2 1.00 1.8878261 -0.0038611 0.7736294 0.0075270 F 1 1.00 0.3166600 0.0033025 G 1 1.00 0.9097867 -0.0028599 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Xe 0 S 4 1.00 50.8073424 0.5191416 29.8866712 -3.6511464 17.5803943 12.5652412 10.3414081 -17.1144379 S 1 1.00 6.0831811 -2.8948770 S 1 1.00 3.5783417 13.6089205 S 1 1.00 2.1049068 1.7498122 S 1 1.00 0.7283414 0.2203818 S 1 1.00 0.4284361 0.8932188 S 1 1.00 0.2520212 0.2312029 S 1 1.00 0.1482478 0.0509501 P 2 1.00 7.17 0.0175949 2.54 -0.0450366 P 1 1.00 0.89 1.0 P 1 1.00 0.31 1.0 P 1 1.00 0.11 1.0 D 3 1.00 15.98 0.0037566 5.89 -0.0186363 2.21 0.0143662 D 1 1.00 0.84 1.0 D 1 1.00 0.32 1.0 F 2 1.00 2.13 -0.0038611 0.87 0.0075270 F 1 1.00 0.36 1.0 G 1 1.00 1.03 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cs 0 S 4 1.00 16.5325652 -0.0169720 9.7250381 0.1460652 5.7344868 -0.6702244 3.3315825 1.7636965 S 1 1.00 1.9992444 -1.6178066 S 1 1.00 1.1528537 -0.9975717 S 1 1.00 0.6849307 1.2318250 S 1 1.00 0.4029004 0.6410558 S 1 1.00 0.2297292 0.1327203 S 1 1.00 0.0489643 0.0092818 S 1 1.00 0.0274712 -0.0006899 P 2 1.00 2.5056618 0.0117986 0.8678690 -0.0355306 P 1 1.00 0.2966131 0.0475536 P 1 1.00 0.1005740 -0.0065267 P 1 1.00 0.0340126 -0.0019562 D 2 1.00 1.1521088 0.0016446 0.4611706 -0.0096583 D 1 1.00 0.1881060 0.0032943 D 1 1.00 0.0776108 0.0025833 D 1 1.00 0.0321450 0.0001444 F 3 1.00 0.6157554 -0.0045421 0.2296413 0.0003306 0.0867322 0.0007464 G 1 1.00 0.2855416 -0.0009947 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ba 0 S 4 1.00 17.6467454 -0.2043885 10.8570096 0.9988078 6.5148441 -2.6422189 3.8322611 4.5348196 S 1 1.00 2.2995820 -3.5333857 S 1 1.00 1.2999136 -0.7745134 S 1 1.00 0.7800246 1.2728578 S 1 1.00 0.4588380 0.9855216 S 1 1.00 0.0933926 0.0219396 S 1 1.00 0.0549368 0.0240349 S 1 1.00 0.0194505 0.0008734 P 2 1.00 3.3090543 0.0084477 1.2476719 -0.0279101 P 1 1.00 0.4630816 0.0352309 P 1 1.00 0.1702794 0.0029967 P 1 1.00 0.0624200 0.0168317 D 2 1.00 1.3764634 0.0029492 0.6669676 -0.0080408 D 1 1.00 0.3208320 0.0034124 D 1 1.00 0.1536602 -0.0047668 D 1 1.00 0.0734882 -0.0005866 F 3 1.00 2.0118372 0.0046272 0.9229160 -0.0111932 0.4226647 0.0000323 G 1 1.00 0.5296055 -0.0028225 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** La 0 S 4 1.00 17.6099386 -0.0360198 10.3587871 0.2868368 6.0934040 -1.2729320 3.5843552 3.3276739 S 1 1.00 2.1084442 -3.8722091 S 1 1.00 0.7368611 1.7684916 S 1 1.00 0.4334477 0.4497990 S 1 1.00 0.2524448 0.0822052 S 1 1.00 0.1484969 0.0291853 S 1 1.00 0.0873511 0.0442031 S 1 1.00 0.0513830 0.0098434 P 1 1.00 4.2941634 0.0118889 P 1 1.00 1.5678515 -0.0340976 P 1 1.00 0.5644018 0.0424354 P 1 1.00 0.2014779 0.0042923 P 1 1.00 0.0717230 0.0107286 D 1 1.00 1.3700039 0.0051491 D 1 1.00 0.7087546 -0.0049203 D 1 1.00 0.3615157 -0.0068229 D 1 1.00 0.1828580 -0.0113111 D 1 1.00 0.0922343 -0.0036977 F 2 1.00 0.9957125 -0.0092472 0.4731394 -0.0027479 F 1 1.00 0.2234196 0.0040615 G 1 1.00 1.6277423 0.0013551 G 1 1.00 0.5999926 0.0123505 G 1 1.00 0.2197775 0.0046045 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hf 0 S 4 1.00 22.7379198 0.3386767 13.9893113 -1.8152067 8.3944093 4.0726485 4.9378877 -3.1262643 S 1 1.00 2.8474069 -2.2962445 S 1 1.00 1.7086116 2.1211369 S 1 1.00 1.0050656 1.6206345 S 1 1.00 0.5090252 0.2149525 S 1 1.00 0.2005007 0.1244491 S 1 1.00 0.1203369 0.0588904 S 1 1.00 0.0707864 0.0196081 P 1 1.00 8.6876159 0.0044404 P 1 1.00 2.9520544 -0.0177117 P 1 1.00 0.9882283 0.0337688 P 1 1.00 0.3279003 -0.0133848 P 1 1.00 0.1084804 0.0329225 D 1 1.00 5.3853247 -0.0078752 D 1 1.00 1.8910042 0.0251620 D 1 1.00 0.7054322 -0.0162403 D 1 1.00 0.2733923 -0.0096680 D 1 1.00 0.1073454 0.0033310 F 2 1.00 1.5856277 -0.0163882 0.5025690 0.0070772 F 1 1.00 0.1806953 0.0004404 G 1 1.00 1.5143193 -0.0150935 G 1 1.00 0.6169406 -0.0141241 G 1 1.00 0.2497735 -0.0025013 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ta 0 S 4 1.00 22.8527132 0.3259813 13.7139915 -2.0490751 8.4118450 4.8778884 5.2011925 -3.6263453 S 1 1.00 2.9545148 -2.6165030 S 1 1.00 1.8085175 2.1737443 S 1 1.00 1.0638338 1.6708589 S 1 1.00 0.5459089 0.5223169 S 1 1.00 0.2367153 0.1950698 S 1 1.00 0.1273732 0.0434717 S 1 1.00 0.0749254 0.0028228 P 1 1.00 4.9406412 0.0186019 P 1 1.00 1.8988299 -0.0516289 P 1 1.00 0.7195251 0.0482579 P 1 1.00 0.2703718 -0.0021739 P 1 1.00 0.1013138 0.0038548 D 1 1.00 2.7629851 0.0070240 D 1 1.00 1.1049374 -0.0353551 D 1 1.00 0.4659311 0.0028396 D 1 1.00 0.2031096 -0.0005468 D 1 1.00 0.0895480 -0.0009639 F 2 1.00 1.1163028 -0.0135587 0.4585788 0.0111379 F 1 1.00 0.1960556 0.0002303 G 1 1.00 1.4844387 0.0158316 G 1 1.00 0.5603502 0.0076635 G 1 1.00 0.2110499 0.0021677 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** W 0 S 4 1.00 23.3623178 0.4033255 14.3384253 -2.2969338 8.6473457 5.4965831 5.2932130 -4.3250365 S 1 1.00 3.1136546 -2.5431511 S 1 1.00 1.7817313 2.6046978 S 1 1.00 1.0773891 1.4503417 S 1 1.00 0.6337583 0.4700192 S 1 1.00 0.3727990 0.2286580 S 1 1.00 0.2192935 0.1647729 S 1 1.00 0.1080597 0.0280397 P 1 1.00 1.7902753 -0.0284183 P 1 1.00 0.8321368 0.0614570 P 1 1.00 0.3852473 -0.0276493 P 1 1.00 0.1779303 0.0276737 P 1 1.00 0.0821137 0.0011607 D 1 1.00 2.4029601 0.0110485 D 1 1.00 1.1219355 -0.0169485 D 1 1.00 0.5164715 -0.0056947 D 1 1.00 0.2357655 -0.0124397 D 1 1.00 0.1073263 -0.0014511 F 2 1.00 1.4801525 -0.0249226 0.6352033 0.0149743 F 1 1.00 0.2766107 0.0029713 G 1 1.00 1.6963435 0.0104289 G 1 1.00 0.6692890 0.0028665 G 1 1.00 0.2671445 0.0018391 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Re 0 S 4 1.00 25.3049480 0.4805131 15.2611343 -2.6865851 9.3416450 5.8254490 5.4950851 -4.3673994 S 1 1.00 3.1062758 -3.3092765 S 1 1.00 1.9014134 3.4285862 S 1 1.00 1.1184785 1.5101625 S 1 1.00 0.5851929 0.6972014 S 1 1.00 0.2559532 0.2231023 S 1 1.00 0.1339158 0.0426337 S 1 1.00 0.0787740 0.0208274 P 1 1.00 2.2033341 -0.0420046 P 1 1.00 1.0225949 0.1026822 P 1 1.00 0.4813040 -0.0514707 P 1 1.00 0.2284716 0.0024308 P 1 1.00 0.1087638 0.0204922 D 1 1.00 6.4096346 -0.0075077 D 1 1.00 2.3402359 0.0228025 D 1 1.00 0.8424480 -0.0144468 D 1 1.00 0.3007337 -0.0132026 D 1 1.00 0.1070565 0.0005463 F 2 1.00 5.9179950 0.0027189 1.9083953 -0.0176365 F 1 1.00 0.6243117 0.0094236 G 1 1.00 1.8573388 0.0041593 G 1 1.00 0.8348138 -0.0021146 G 1 1.00 0.3813500 0.0005980 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Os 0 S 4 1.00 26.0004809 0.4711836 15.9154135 -2.4793345 9.3620077 5.8099433 5.3039968 -5.3265065 S 1 1.00 3.1130468 -2.5947463 S 1 1.00 1.9055581 3.5118664 S 1 1.00 1.1209165 1.5682106 S 1 1.00 0.5864575 0.8187971 S 1 1.00 0.2565159 0.2727158 S 1 1.00 0.1342077 0.0326954 S 1 1.00 0.0789457 0.0010249 P 1 1.00 9.5838254 0.0170831 P 1 1.00 3.1659172 -0.0445201 P 1 1.00 1.0311393 0.0620311 P 1 1.00 0.3330356 -0.0153384 P 1 1.00 0.1072645 0.0023930 D 1 1.00 8.0476299 0.0036460 D 1 1.00 2.3090979 -0.0121265 D 1 1.00 0.7062430 0.0121501 D 1 1.00 0.2249058 0.0042197 D 1 1.00 0.0726195 -0.0000666 F 2 1.00 1.6056776 -0.0197608 0.5636757 0.0153960 F 1 1.00 0.1966425 0.0002588 G 1 1.00 1.9148331 0.0690279 G 1 1.00 0.7411062 0.0285502 G 1 1.00 0.2850409 0.0025849 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ir 0 S 4 1.00 26.6307757 0.5177215 16.0607263 -2.9928774 9.8310912 6.7312034 5.7829947 -5.3059791 S 1 1.00 3.2690260 -3.7224154 S 1 1.00 2.0010361 4.0557144 S 1 1.00 1.1770800 1.6057191 S 1 1.00 0.6490030 1.1003734 S 1 1.00 0.2810451 0.3067754 S 1 1.00 0.1409322 0.0240663 S 1 1.00 0.0829013 -0.0011294 P 1 1.00 8.1966999 0.0218374 P 1 1.00 3.0002158 -0.0600483 P 1 1.00 1.0827372 0.0802816 P 1 1.00 0.3874799 -0.0256075 P 1 1.00 0.1382825 0.0030556 D 1 1.00 3.9845055 0.0159746 D 1 1.00 1.4679208 -0.0885892 D 1 1.00 0.5748278 0.0114514 D 1 1.00 0.2339323 -0.0006577 D 1 1.00 0.0964630 -0.0007168 F 2 1.00 1.5804788 -0.0166654 0.5284091 0.0154318 F 1 1.00 0.1755614 -0.0007255 G 1 1.00 2.0107759 0.0476884 G 1 1.00 0.7782394 0.0157387 G 1 1.00 0.2993228 0.0022449 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pt 0 S 4 1.00 27.3032355 0.4254407 16.0607263 -2.8743600 9.7344766 7.4335236 5.7829947 -6.8140678 S 1 1.00 3.4017615 -2.9580148 S 1 1.00 2.0208964 4.1765425 S 1 1.00 1.1311508 1.8607076 S 1 1.00 0.6653828 0.8189852 S 1 1.00 0.3914016 0.3621985 S 1 1.00 0.2302363 0.1005450 S 1 1.00 0.1126025 0.0131958 P 1 1.00 6.1685356 0.0264002 P 1 1.00 2.7429261 -0.0836981 P 1 1.00 1.2025503 0.1053993 P 1 1.00 0.5228149 -0.0362309 P 1 1.00 0.2266651 0.0190001 D 1 1.00 3.0954010 0.0146421 D 1 1.00 1.3785036 -0.0540360 D 1 1.00 0.6220505 0.0043368 D 1 1.00 0.2829541 -0.0188703 D 1 1.00 0.1290536 -0.0013434 F 2 1.00 1.6832598 -0.0198753 0.7163718 0.0180265 F 1 1.00 0.3083391 -0.0047508 G 1 1.00 2.1558237 0.0318404 G 1 1.00 0.8343779 0.0085873 G 1 1.00 0.3209146 0.0028695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Au 0 S 4 1.00 28.2452505 0.4467851 16.5778354 -3.0662858 10.1476241 7.7959203 5.9691905 -7.0482833 S 1 1.00 3.6538607 -3.2757558 S 1 1.00 2.1445411 4.1629636 S 1 1.00 1.2614947 2.2725427 S 1 1.00 0.7146933 0.9834560 S 1 1.00 0.4204078 0.3795078 S 1 1.00 0.2199551 0.1545322 S 1 1.00 0.0962081 0.0097466 P 1 1.00 7.5722886 0.0189551 P 1 1.00 2.6998544 -0.0609335 P 1 1.00 0.9635729 0.0823214 P 1 1.00 0.3441024 -0.0380237 P 1 1.00 0.1229071 -0.0058157 D 1 1.00 6.8027810 -0.0159795 D 1 1.00 2.9625600 0.0464398 D 1 1.00 1.3082794 -0.0265724 D 1 1.00 0.5826481 -0.0166250 D 1 1.00 0.2602216 -0.0055737 F 2 1.00 1.9754530 -0.0124600 0.8157566 0.0106630 F 1 1.00 0.3408128 0.0015514 G 1 1.00 2.3463119 0.0098587 G 1 1.00 0.8956940 0.0008294 G 1 1.00 0.3442127 0.0002724 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hg 0 S 4 1.00 27.8729499 0.3331174 16.3958524 -2.5730499 9.6446188 8.4196819 5.6733050 -10.6735979 S 1 1.00 1.9630812 4.2385175 S 1 1.00 1.1547536 2.1493341 S 1 1.00 0.6792668 0.6605303 S 1 1.00 0.3995687 0.3641900 S 1 1.00 0.2350404 0.1092528 S 1 1.00 0.1382591 0.0400156 S 1 1.00 0.0813289 0.0037425 P 1 1.00 1.6943070 -0.0184145 P 1 1.00 0.8362763 0.0260387 P 1 1.00 0.4059931 -0.0189702 P 1 1.00 0.1951779 0.0188931 P 1 1.00 0.0935262 0.0025395 D 1 1.00 8.3848824 -0.0084800 D 1 1.00 2.9083518 0.0300474 D 1 1.00 0.9946128 -0.0293901 D 1 1.00 0.3373002 0.0089540 D 1 1.00 0.1140699 0.0017339 F 2 1.00 3.7826413 0.0014967 0.8757371 -0.0000768 F 1 1.00 0.2037884 -0.0006129 G 1 1.00 5.1623898 0.0003994 G 1 1.00 1.9992876 0.0033125 G 1 1.00 0.7792167 -0.0013159 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tl 0 S 4 1.00 28.5237942 0.5451875 16.9909666 -3.7517060 10.2982993 10.5302531 6.1795851 -11.2564261 S 1 1.00 3.6350500 -1.9626116 S 1 1.00 2.1812437 5.5760147 S 1 1.00 1.2578027 2.2023740 S 1 1.00 0.7398839 0.8787837 S 1 1.00 0.4541143 0.2896401 S 1 1.00 0.2357894 0.2238820 S 1 1.00 0.0866223 0.0146728 P 2 1.00 3.1078607 1.0 1.2541619 1.0 P 1 1.00 0.4990026 0.0316199 P 1 1.00 0.1968827 0.0331157 P 1 1.00 0.0774648 0.0011608 D 1 1.00 6.8126425 -0.0043372 D 3 1.00 2.6804781 0.0216744 1.0546514 -0.0246906 0.4149594 0.0145071 D 1 1.00 0.1632685 0.0064427 F 2 1.00 1.0581890 -0.0008685 0.4302107 -0.0012987 F 1 1.00 0.1747600 0.0013458 G 1 1.00 0.5623024 -0.0007528 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pb 0 S 4 1.00 29.5485529 0.7353872 18.1581268 -4.3747100 10.9509655 11.7080215 6.7033046 -11.4066284 S 1 1.00 3.9431203 -3.9493257 S 1 1.00 2.4167925 6.8862889 S 1 1.00 1.3325968 2.6098502 S 1 1.00 0.7327981 0.8901670 S 1 1.00 0.3018818 0.3647306 S 1 1.00 0.1633603 0.0578416 S 1 1.00 0.0960943 0.0300960 P 2 1.00 9.9012410 1.0 3.9873925 1.0 P 1 1.00 1.5850638 -0.0680275 P 1 1.00 0.6252510 0.0297323 P 1 1.00 0.2460090 0.0343536 D 3 1.00 2.5385939 -0.0187104 1.1178518 0.0268522 0.5013434 -0.0164630 D 1 1.00 0.2273702 -0.0114406 D 1 1.00 0.1035045 -0.0018401 F 2 1.00 1.2755120 0.0006869 0.5727848 -0.0030805 F 1 1.00 0.2584277 0.0032450 G 1 1.00 0.5880719 -0.0022264 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Bi 0 S 4 1.00 51.8020205 -0.2855255 32.1121772 1.5761605 19.0788827 -5.7114949 11.3351005 13.6149056 S 1 1.00 6.6677060 -15.1911297 S 1 1.00 2.1778861 6.9883162 S 1 1.00 1.1696389 1.8934141 S 1 1.00 0.5448910 0.4982552 S 1 1.00 0.2762376 0.3268082 S 1 1.00 0.1624927 0.0964518 S 1 1.00 0.0881553 0.0131968 P 2 1.00 3.8557206 0.0289384 1.5122274 -0.0641238 P 1 1.00 0.5833643 0.0499577 P 1 1.00 0.2228465 0.0150693 P 1 1.00 0.0848520 0.0006925 D 3 1.00 2.4355837 0.0063489 1.1371674 -0.0112341 0.5234833 0.0096554 D 1 1.00 0.2389664 -0.0092493 D 1 1.00 0.1087834 -0.0011776 F 2 1.00 1.4889569 0.0010265 0.7030956 -0.0030812 F 1 1.00 0.3321300 0.0042284 G 1 1.00 0.6087002 -0.0028321 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Po 0 S 4 1.00 31.3175589 0.7608235 19.1251422 -4.9725625 11.5341618 14.6710182 7.0602907 -16.7007606 S 1 1.00 4.1531121 -1.0134009 S 1 1.00 2.4430070 8.1406266 S 1 1.00 1.4370629 1.6385569 S 1 1.00 0.7805294 0.8796028 S 1 1.00 0.3329869 0.5581481 S 1 1.00 0.1720601 0.1310083 S 1 1.00 0.1012118 0.0195393 P 2 1.00 5.0763703 0.0240603 1.8637706 -0.0504364 P 1 1.00 0.6746659 0.0429801 P 1 1.00 0.2421813 0.0028049 P 1 1.00 0.0866931 0.0000694 D 3 1.00 3.1636527 0.0144840 1.3438700 -0.0171571 0.5628372 0.0149380 D 1 1.00 0.2337566 0.0151916 D 1 1.00 0.0968137 0.0014631 F 2 1.00 1.5891020 0.0023563 0.8314513 -0.0059191 F 1 1.00 0.4345900 0.0069739 G 1 1.00 0.6841917 -0.0034581 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** At 0 S 4 1.00 58.2038317 -0.1848414 34.0669993 1.3286913 20.0394108 -6.1129447 12.1767940 15.6815457 S 1 1.00 7.1628198 -18.3107100 S 1 1.00 2.5537111 8.5932950 S 1 1.00 1.5021830 2.0720593 S 1 1.00 0.5816041 0.6620779 S 1 1.00 0.3057567 0.5336767 S 1 1.00 0.1798569 0.1184714 S 1 1.00 0.0998997 0.0185245 P 2 1.00 4.9506786 0.0303578 1.8979309 -0.0665855 P 1 1.00 0.7173865 0.0601145 P 1 1.00 0.2688942 -0.0026528 P 1 1.00 0.1005083 -0.0008925 D 3 1.00 10.1118169 0.0067863 4.0805739 -0.0229907 1.6235678 0.0185183 D 1 1.00 0.6405826 -0.0148890 D 1 1.00 0.2520414 -0.0187209 F 2 1.00 1.5362787 -0.0014670 0.7613943 0.0002276 F 1 1.00 0.3770300 0.0059035 G 1 1.00 0.8223522 -0.0028128 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rn 0 S 4 1.00 97.321724100 -0.61104100000E-01 57.248071400 0.22763530000 19.809020100 -3.3477431000 11.652364500 14.352506000 S 1 1.00 6.8543318000 -22.892717100 S 1 1.00 4.0319598000 6.6716344000 S 1 1.00 2.3717410000 7.2744033000 S 1 1.00 1.3951417000 1.0544772000 S 1 1.00 0.48274800000 0.96236290000 S 1 1.00 0.28396940000 0.35089580000 S 1 1.00 0.16704080000 0.12826190000 P 2 1.00 4.9506786000 0.30357800000E-01 1.8979309000 -0.66585500000E-01 P 1 1.00 0.71738650000 1.0000000000 P 1 1.00 0.26889420000 1.0000000000 P 1 1.00 0.10050830000 1.0000000000 D 3 1.00 10.111816900 0.67863000000E-02 4.0805739000 -0.22990700000E-01 1.6235678000 0.18518300000E-01 D 1 1.00 0.64058260000 1.0000000000 D 1 1.00 0.25204140000 1.0000000000 F 2 1.00 1.5362787000 -0.14670000000E-02 0.76139430000 0.22760000000E-03 F 1 1.00 0.37703000000 1.0000000000 G 1 1.00 0.82235220000 1.0000000000 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ce 0 S 5 1.00 21705.523200 0.12221900000E-01 5426.3808000 -0.68017900000E-01 2713.1904000 0.15977510000 1356.5952000 -0.22893450000 678.29760000 0.25093200000 S 1 1.00 339.14880000 -0.20203880000 S 1 1.00 84.787200000 0.73144530000 S 1 1.00 42.393600000 -3.7509477000 S 1 1.00 21.196800000 14.557813800 S 1 1.00 10.598400000 -31.760738100 S 1 1.00 5.2992000000 23.432584500 S 1 1.00 2.6496000000 2.6441349000 S 1 1.00 1.3248000000 -0.27892680000 S 1 1.00 0.66240000000 2.1010026000 S 1 1.00 0.33120000000 0.99219300000E-01 S 1 1.00 0.16560000000 0.90115600000E-01 S 1 1.00 0.82800000000E-01 0.51229200000E-01 S 1 1.00 0.41400000000E-01 0.21897000000E-02 P 1 1.00 7.3456654000 -0.54815000000E-02 P 1 1.00 3.1261525000 0.39383900000E-01 P 1 1.00 1.3852224000 -0.81807900000E-01 P 1 1.00 0.63946810000 0.79116900000E-01 P 1 1.00 0.30428950000 -0.79296000000E-02 P 1 1.00 0.14605980000 0.28048000000E-02 P 1 1.00 0.72689500000E-01 0.79050000000E-03 D 1 1.00 6.0694867000 0.21013200000E-01 D 1 1.00 3.0455490000 0.79095600000E-01 D 1 1.00 1.5298895000 0.17762600000E-01 D 1 1.00 0.76912750000 -0.30402000000E-02 D 1 1.00 0.38685040000 -0.37222000000E-02 D 1 1.00 0.19460620000 -0.39186000000E-02 F 1 1.00 6.5905544000 -0.10143800000E-01 F 1 1.00 2.8152342000 0.11232600000E-01 F 1 1.00 1.2026653000 -0.14745500000E-01 F 1 1.00 0.53467200000 -0.61280000000E-03 F 1 1.00 0.22843400000 0.53737000000E-02 F 1 1.00 0.10674110000 0.59890000000E-03 G 2 1.00 20.638945300 0.46263000000E-02 8.3908177000 0.79329000000E-02 G 1 1.00 3.2998512000 0.12982800000E-01 G 1 1.00 1.3930834000 0.25095000000E-02 G 1 1.00 0.56836300000 -0.92144000000E-02 G 1 1.00 0.22399370000 -0.26835000000E-02 H 2 1.00 7.7128457000 0.16494000000E-02 2.1617995000 -0.10078000000E-02 H 1 1.00 0.60810570000 -0.45090000000E-03 I 4 1.00 29.450021400 0.11750400000E-01 11.153913800 0.24758900000E-01 4.5904719000 0.18895600000E-01 1.9405309000 0.58629000000E-02 I 1 1.00 0.75305130000 0.12444000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pr 0 S 5 1.00 3156.4087908 -0.29582600000E-01 1497.4811628 0.10034320000 720.12536720 -0.19863560000 350.77383280 0.33960920000 172.94156030 -0.61850600000 S 1 1.00 86.236844900 1.4535027000 S 1 1.00 43.457399000 -4.6501009000 S 1 1.00 22.113450300 15.801574000 S 1 1.00 11.352847400 -32.753775100 S 1 1.00 5.8753267000 21.045447600 S 1 1.00 3.0623314000 6.4606127000 S 1 1.00 1.6060936000 -1.2943461000 S 1 1.00 0.84681010000 2.2751103000 S 1 1.00 0.44842440000 0.61206180000 S 1 1.00 0.23826850000 0.11968200000E-01 S 1 1.00 0.12691120000 0.29421000000E-01 S 1 1.00 0.67696800000E-01 0.32567100000E-01 S 1 1.00 0.36128400000E-01 0.24754000000E-02 P 1 1.00 6.3695542000 -0.30216000000E-02 P 1 1.00 2.9537673000 0.16451000000E-02 P 1 1.00 1.3778489000 -0.51024300000E-01 P 1 1.00 0.64569440000 0.63509500000E-01 P 1 1.00 0.30358950000 -0.16980000000E-03 P 1 1.00 0.14302410000 0.47500000000E-02 P 1 1.00 0.67424800000E-01 0.41682000000E-02 D 1 1.00 11.169451400 -0.51220000000E-02 D 1 1.00 4.8071114000 -0.38218000000E-02 D 1 1.00 2.0688852000 -0.17757000000E-02 D 1 1.00 0.91022750000 -0.11942600000E-01 D 1 1.00 0.40751950000 0.53879000000E-02 D 1 1.00 0.18477660000 0.17480000000E-03 F 1 1.00 17.070858100 -0.10619000000E-02 F 1 1.00 7.1547140000 0.10298300000E-01 F 1 1.00 3.0222322000 -0.13998500000E-01 F 1 1.00 1.2838296000 0.15364400000E-01 F 1 1.00 0.54721740000 0.64194000000E-02 F 1 1.00 0.23350950000 -0.51368000000E-02 G 2 1.00 23.391137800 -0.18457000000E-02 8.8670436000 -0.43345000000E-02 G 1 1.00 3.5295824000 0.74370000000E-03 G 1 1.00 1.4083074000 0.73960000000E-03 G 1 1.00 0.56287060000 -0.47936000000E-02 G 1 1.00 0.22519690000 -0.13169000000E-02 H 2 1.00 10.664453000 0.33499000000E-02 1.7882617000 -0.15448000000E-02 H 1 1.00 0.65957140000 -0.10847000000E-02 I 4 1.00 32.428478000 -0.17399400000E-01 12.389011800 -0.37734000000E-01 5.1175318000 -0.30101400000E-01 2.1921134000 -0.11139400000E-01 I 1 1.00 0.87044630000 -0.22289000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nd 0 S 5 1.00 1099.9768964 0.19702700000E-01 570.41683360 -0.71340500000E-01 297.06924860 0.18160900000 155.33420200 -0.44340490000 81.527956000 1.3310638000 S 1 1.00 42.939879100 -4.8189851000 S 1 1.00 22.688896700 16.786722200 S 1 1.00 12.023934200 -34.309462200 S 1 1.00 6.3891303000 20.359414200 S 1 1.00 3.4031350000 8.5611485000 S 1 1.00 1.8165124000 -1.4795088000 S 1 1.00 0.97139970000 2.2446168000 S 1 1.00 0.52027860000 0.90265540000 S 1 1.00 0.27901650000 0.46281200000E-01 S 1 1.00 0.14978100000 0.54632000000E-02 S 1 1.00 0.80462400000E-01 0.52212400000E-01 S 1 1.00 0.43242900000E-01 0.21077000000E-02 S 1 1.00 0.23243300000E-01 0.76780000000E-03 P 1 1.00 6.6104465000 -0.40173000000E-02 P 1 1.00 3.0595003000 0.11231200000E-01 P 1 1.00 1.4202293000 -0.60497100000E-01 P 1 1.00 0.66080160000 0.71639300000E-01 P 1 1.00 0.30796590000 -0.47956000000E-02 P 1 1.00 0.14367010000 0.48355000000E-02 P 1 1.00 0.67046200000E-01 0.46404000000E-02 D 1 1.00 3.5968616000 0.15740000000E-02 D 1 1.00 1.7284984000 -0.20630000000E-02 D 1 1.00 0.83085890000 -0.71013000000E-02 D 1 1.00 0.39946020000 0.30523000000E-02 D 1 1.00 0.19208020000 0.13756000000E-02 D 1 1.00 0.92369600000E-01 -0.35210000000E-03 F 1 1.00 7.2585316000 -0.68055000000E-02 F 1 1.00 3.0149493000 0.93390000000E-02 F 1 1.00 1.2653069000 -0.11108800000E-01 F 1 1.00 0.53498740000 -0.35885000000E-02 F 1 1.00 0.22721760000 0.41810000000E-02 F 1 1.00 0.96648000000E-01 0.47900000000E-04 G 2 1.00 25.754321200 -0.52450000000E-03 9.7628722000 -0.15640000000E-02 G 1 1.00 3.7243437000 -0.12154000000E-02 G 1 1.00 1.4272270000 -0.24560000000E-03 G 1 1.00 0.54843270000 0.93600000000E-04 G 1 1.00 0.21093570000 0.40000000000E-05 H 2 1.00 10.036201100 0.17381000000E-02 1.9020064000 -0.96580000000E-03 H 1 1.00 0.59776050000 -0.35120000000E-03 I 4 1.00 36.574510100 0.16214900000E-01 14.138353100 0.35914600000E-01 5.9560763000 0.30771400000E-01 2.5068749000 0.11921900000E-01 I 1 1.00 0.97411470000 0.22352000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pm 0 S 5 1.00 49690.317350 0.32489000000E-02 12422.579337 -0.52473000000E-02 3105.6448344 0.13816700000E-01 776.41120860 -0.38938500000E-01 388.20560430 0.14194040000 S 1 1.00 194.10280210 -0.36251510000 S 1 1.00 97.051401100 1.0596298000 S 1 1.00 48.525700500 -3.6038113000 S 1 1.00 24.262850300 13.087993500 S 1 1.00 12.131425100 -31.328662400 S 1 1.00 6.0657126000 24.193089800 S 1 1.00 3.0328563000 4.3947298000 S 1 1.00 1.5164281000 -0.10315200000E-01 S 1 1.00 0.75821410000 2.3654453000 S 1 1.00 0.37910700000 0.19171190000 S 1 1.00 0.18955350000 0.17417400000E-01 S 1 1.00 0.94776800000E-01 0.49008600000E-01 S 1 1.00 0.47388400000E-01 0.10163300000E-01 P 1 1.00 7.7818985000 -0.31470000000E-02 P 1 1.00 3.3855774000 0.15417600000E-01 P 1 1.00 1.4814014000 -0.56009400000E-01 P 1 1.00 0.65112080000 0.67827500000E-01 P 1 1.00 0.28710960000 -0.11336600000E-01 P 1 1.00 0.12684540000 0.10767400000E-01 P 1 1.00 0.56076600000E-01 0.29059000000E-02 D 1 1.00 29.407688500 -0.44770000000E-03 D 1 1.00 10.844564400 0.22084300000E-01 D 1 1.00 3.6719150000 0.46436000000E-01 D 1 1.00 1.3085115000 0.50446000000E-02 D 1 1.00 0.52941700000 0.10290000000E-02 D 1 1.00 0.19454340000 0.12000000000E-04 F 1 1.00 7.7763471000 -0.69016000000E-02 F 1 1.00 3.0806004000 0.89248000000E-02 F 1 1.00 1.2539709000 -0.12580600000E-01 F 1 1.00 0.44624820000 0.11140000000E-03 F 1 1.00 0.16978370000 0.29273000000E-02 F 1 1.00 0.55589900000E-01 -0.26320000000E-03 G 2 1.00 22.562611600 -0.14961000000E-01 8.7473207000 -0.29099800000E-01 G 1 1.00 3.4619786000 -0.19239300000E-01 G 1 1.00 1.3908859000 -0.44795000000E-02 G 1 1.00 0.56391910000 0.50630000000E-03 G 1 1.00 0.22933460000 0.22860000000E-03 H 2 1.00 10.145728100 -0.15599000000E-02 2.1037137000 0.89710000000E-03 H 1 1.00 0.60622360000 0.30860000000E-03 I 4 1.00 39.029672300 -0.18443300000E-01 15.331111500 -0.41087900000E-01 6.4623328000 -0.34245100000E-01 2.7775060000 -0.13299900000E-01 I 1 1.00 1.1113011000 -0.20097000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sm 0 S 5 1.00 51377.178990 0.29750000000E-02 12844.294748 0.21046000000E-01 6422.1473738 -0.77775000000E-02 3211.0736869 0.80579000000E-01 802.76842170 0.13916880000 S 1 1.00 200.69210540 -0.86953400000E-01 S 1 1.00 100.34605270 0.70643160000 S 1 1.00 50.173026400 -3.0084331000 S 1 1.00 25.086513200 11.940048400 S 1 1.00 12.543256600 -30.893698700 S 1 1.00 6.2716283000 25.081587500 S 1 1.00 3.1358141000 4.4059918000 S 1 1.00 1.5679071000 0.23590300000 S 1 1.00 0.78395350000 2.3899381000 S 1 1.00 0.39197680000 0.20464470000 S 1 1.00 0.19598840000 0.11701400000E-01 S 1 1.00 0.97994200000E-01 0.57061800000E-01 S 1 1.00 0.48997100000E-01 0.88667000000E-02 P 1 1.00 7.3947546000 -0.14073000000E-02 P 1 1.00 3.2801350000 0.73337000000E-02 P 1 1.00 1.4593856000 -0.46705800000E-01 P 1 1.00 0.65083420000 0.64238200000E-01 P 1 1.00 0.29073820000 -0.12020500000E-01 P 1 1.00 0.13000900000 0.90486000000E-02 P 1 1.00 0.58155500000E-01 0.27703000000E-02 D 1 1.00 39.196863100 0.27224000000E-02 D 1 1.00 12.095441000 -0.38283100000E-01 D 1 1.00 3.9210032000 -0.76779300000E-01 D 1 1.00 1.3230691000 -0.10448400000E-01 D 1 1.00 0.45988060000 -0.39010000000E-02 D 1 1.00 0.16278760000 0.38894000000E-02 F 1 1.00 9.9679719000 -0.59202000000E-02 F 1 1.00 3.2152505000 0.48691000000E-02 F 1 1.00 1.1074041000 -0.10944600000E-01 F 1 1.00 0.40082130000 0.25613000000E-02 F 1 1.00 0.14964430000 0.28662000000E-02 F 1 1.00 0.56461500000E-01 -0.30110000000E-03 G 2 1.00 24.291781400 0.16125600000E-01 9.3346984000 0.31187200000E-01 G 1 1.00 3.6092372000 0.21615900000E-01 G 1 1.00 1.4016863000 0.44701000000E-02 G 1 1.00 0.54581130000 -0.31699000000E-02 G 1 1.00 0.21272590000 -0.10135000000E-02 H 2 1.00 10.552278300 -0.10988000000E-02 2.3744461000 0.58800000000E-03 H 1 1.00 0.53934180000 0.82870000000E-03 I 4 1.00 46.022123700 -0.50925000000E-02 19.438771800 -0.13378400000E-01 8.2512694000 -0.13657500000E-01 3.5129155000 -0.59683000000E-02 I 1 1.00 1.4970874000 -0.10060000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Eu 0 S 5 1.00 53642.894321 0.40628000000E-02 13410.723580 0.12549900000E-01 3352.6808950 0.65388300000E-01 838.17022380 0.10327950000 419.08511190 0.40930000000E-01 S 1 1.00 209.54255590 -0.17503790000 S 1 1.00 104.77127800 0.82900840000 S 1 1.00 52.385639000 -3.0733501000 S 1 1.00 26.192819500 11.725541500 S 1 1.00 13.096409700 -31.179438700 S 1 1.00 6.5482049000 25.761011300 S 1 1.00 3.2741024000 4.8836929000 S 1 1.00 1.6370512000 0.35225590000 S 1 1.00 0.81852560000 2.4545483000 S 1 1.00 0.40926280000 0.23674020000 S 1 1.00 0.20463140000 0.21920000000E-03 S 1 1.00 0.10231570000 0.63823400000E-01 S 1 1.00 0.51157900000E-01 0.10295200000E-01 P 1 1.00 5.8587370000 -0.23551000000E-02 P 1 1.00 2.8181849000 -0.51895000000E-02 P 1 1.00 1.3663200000 -0.36204300000E-01 P 1 1.00 0.66651840000 0.62633000000E-01 P 1 1.00 0.32658330000 -0.81023000000E-02 P 1 1.00 0.16044760000 0.29837000000E-02 P 1 1.00 0.78896700000E-01 0.43325000000E-02 D 1 1.00 3.2594241000 0.11270000000E-03 D 1 1.00 1.6423995000 0.42758000000E-02 D 1 1.00 0.82785310000 -0.51518000000E-02 D 1 1.00 0.41738230000 -0.41610000000E-03 D 1 1.00 0.21047020000 0.18494000000E-02 D 1 1.00 0.10614330000 0.26589000000E-02 F 1 1.00 27.106018800 0.40980000000E-03 F 1 1.00 9.5326556000 -0.50644000000E-02 F 1 1.00 3.4162792000 0.70148000000E-02 F 1 1.00 1.2411943000 -0.11929700000E-01 F 1 1.00 0.45470940000 0.91730000000E-03 F 1 1.00 0.16704640000 0.35951000000E-02 G 2 1.00 11.707463800 -0.17524000000E-02 4.2301336000 0.82300000000E-03 G 1 1.00 1.5393518000 0.67100000000E-04 G 1 1.00 0.56304640000 -0.32356000000E-02 G 1 1.00 0.20658060000 -0.98790000000E-03 G 1 1.00 0.75872100000E-01 -0.67200000000E-04 H 2 1.00 10.729223300 0.75800000000E-03 2.3935546000 -0.45360000000E-03 H 1 1.00 0.53840110000 0.45660000000E-03 I 4 1.00 7.3029330000 -0.52200000000E-04 2.2762554000 -0.32000000000E-04 0.71865370000 0.16050000000E-03 0.22866420000 -0.37400000000E-04 I 1 1.00 0.72947300000E-01 0.92000000000E-05 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Gd 0 S 5 1.00 27725.751459 0.20162000000E-01 13862.875730 0.44469100000E-01 3465.7189324 0.22103810000 1732.8594662 0.53255300000E-01 866.42973310 0.36323300000 S 1 1.00 216.60743330 0.23710600000E-01 S 1 1.00 108.30371660 0.60088940000 S 1 1.00 54.151858300 -2.6940224000 S 1 1.00 27.075929200 10.879439700 S 1 1.00 13.537964600 -31.219042500 S 1 1.00 6.7689823000 27.570673500 S 1 1.00 3.3844911000 4.2197212000 S 1 1.00 1.6922456000 0.71498610000 S 1 1.00 0.84612280000 2.5238345000 S 1 1.00 0.42306140000 0.89584800000E-01 S 1 1.00 0.21153070000 0.47076200000E-01 S 1 1.00 0.10576530000 0.10149170000 S 1 1.00 0.52882700000E-01 0.78385000000E-02 P 1 1.00 8.1330767000 0.78710000000E-02 P 1 1.00 3.6901483000 0.11815700000E-01 P 1 1.00 1.6802255000 -0.67445700000E-01 P 1 1.00 0.76716510000 0.10451450000 P 1 1.00 0.35096800000 -0.47096000000E-01 P 1 1.00 0.16075380000 0.16930800000E-01 P 1 1.00 0.73659200000E-01 0.65883000000E-02 D 1 1.00 26.903793400 -0.53664000000E-02 D 1 1.00 10.124515400 0.24181100000E-01 D 1 1.00 3.8285515000 -0.17182100000E-01 D 1 1.00 1.4532313000 0.15286500000E-01 D 1 1.00 0.55310840000 0.52311000000E-02 D 1 1.00 0.21085910000 -0.66989000000E-02 F 1 1.00 9.7696879000 -0.91851000000E-02 F 1 1.00 3.6904888000 0.97669000000E-02 F 1 1.00 1.2911318000 -0.17143600000E-01 F 1 1.00 0.53758570000 0.20406000000E-02 F 1 1.00 0.24730120000 0.61519000000E-02 F 1 1.00 0.10504200000 0.60000000000E-06 G 2 1.00 28.227920000 -0.19951000000E-02 10.794855500 -0.59781000000E-02 G 1 1.00 4.1493635000 0.39160000000E-02 G 1 1.00 1.6008242000 -0.29569000000E-02 G 1 1.00 0.61896650000 -0.10279000000E-01 G 1 1.00 0.23950330000 -0.23529000000E-02 H 2 1.00 12.879910300 0.32670000000E-03 2.7756481000 -0.21140000000E-03 H 1 1.00 0.60036030000 0.12074000000E-02 I 4 1.00 4.2634932000 0.46000000000E-04 1.7628959000 -0.57800000000E-04 0.72991590000 0.32450000000E-03 0.30246170000 -0.17000000000E-04 I 1 1.00 0.12536760000 0.19000000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tb 0 S 5 1.00 8457.4702290 0.31723460000 4009.0077728 0.70316100000E-01 1900.3487887 0.65308480000 912.82794860 0.38302430000 444.01965900 0.49272880000 S 1 1.00 218.55419200 -0.29545950000 S 1 1.00 108.77614890 1.0792933000 S 1 1.00 54.700098300 -3.4585689000 S 1 1.00 27.769855700 11.837971700 S 1 1.00 14.221026800 -32.566599200 S 1 1.00 7.3399156000 27.049564200 S 1 1.00 3.8148365000 6.7077265000 S 1 1.00 1.9948001000 -0.20265760000 S 1 1.00 1.0484992000 2.9538955000 S 1 1.00 0.55345530000 0.54735900000 S 1 1.00 0.29311490000 -0.42845500000E-01 S 1 1.00 0.15560570000 0.97789600000E-01 S 1 1.00 0.82724400000E-01 0.63028700000E-01 P 1 1.00 7.4243239000 0.15849900000E-01 P 1 1.00 3.4132670000 -0.10374600000E-01 P 1 1.00 1.5702623000 -0.39200100000E-01 P 1 1.00 0.72276770000 0.89594600000E-01 P 1 1.00 0.33280190000 -0.48090600000E-01 P 1 1.00 0.15327420000 0.16786600000E-01 P 1 1.00 0.70596700000E-01 0.33086000000E-02 D 1 1.00 7.7008658000 -0.27918800000E-01 D 1 1.00 3.7993207000 -0.99402000000E-01 D 1 1.00 1.8748231000 0.18672700000E-01 D 1 1.00 0.92528910000 -0.10785000000E-02 D 1 1.00 0.45670130000 -0.17468000000E-02 D 1 1.00 0.22542380000 -0.21374000000E-02 F 1 1.00 8.9207133000 -0.90485000000E-02 F 1 1.00 3.5655353000 0.11675300000E-01 F 1 1.00 1.4270773000 -0.17616000000E-01 F 1 1.00 0.57173870000 0.25314000000E-02 F 1 1.00 0.22919450000 0.70231000000E-02 F 1 1.00 0.91896000000E-01 0.30220000000E-03 G 2 1.00 31.534789900 0.87844000000E-02 11.695968600 0.19646000000E-01 G 1 1.00 4.3553351000 0.10314300000E-01 G 1 1.00 1.6264978000 0.24990000000E-02 G 1 1.00 0.60846410000 0.71720000000E-03 G 1 1.00 0.22775440000 0.10140000000E-03 H 2 1.00 2.4829995000 -0.12690000000E-03 0.55920270000 0.10847000000E-02 H 1 1.00 0.12647880000 0.95000000000E-04 I 4 1.00 41.469291200 0.16271000000E-01 16.496583700 0.28341600000E-01 6.6215340000 0.18526300000E-01 2.6722582000 0.49188000000E-02 I 1 1.00 1.0804039000 0.59710000000E-03 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Dy 0 S 5 1.00 9235.5767762 0.23311200000 4339.7400172 0.81657400000E-01 2039.2168104 0.47757530000 971.93200590 0.34478240000 469.53009750 0.34849590000 S 1 1.00 229.72811380 -0.21837120000 S 1 1.00 113.74761210 0.95865040000 S 1 1.00 56.949354100 -3.1267157000 S 1 1.00 28.805928800 10.604116500 S 1 1.00 14.707459300 -31.387903000 S 1 1.00 7.5728781000 27.503178500 S 1 1.00 3.9286764000 6.8586207000 S 1 1.00 2.0515333000 0.72796100000E-01 S 1 1.00 1.0772947000 2.9974680000 S 1 1.00 0.56830780000 0.55526810000 S 1 1.00 0.30087720000 -0.62494800000E-01 S 1 1.00 0.15970190000 0.11076070000 S 1 1.00 0.84898800000E-01 0.60113600000E-01 P 1 1.00 5.8480296000 0.23901000000E-01 P 1 1.00 2.8084222000 -0.41047000000E-01 P 1 1.00 1.3557746000 0.10049000000E-02 P 1 1.00 0.65718570000 0.72159400000E-01 P 1 1.00 0.31949310000 -0.56638800000E-01 P 1 1.00 0.15559670000 0.27649800000E-01 P 1 1.00 0.75821900000E-01 0.53370000000E-02 D 1 1.00 49.393543200 -0.60607000000E-02 D 1 1.00 14.121822200 0.66043300000E-01 D 1 1.00 4.4312132000 0.10302660000 D 1 1.00 1.5045636000 0.24076000000E-02 D 1 1.00 0.54266850000 -0.12240000000E-02 D 1 1.00 0.20332770000 -0.37718000000E-02 F 1 1.00 15.305216300 -0.92972000000E-02 F 1 1.00 3.2263754000 0.10522600000E-01 F 1 1.00 1.4333002000 -0.22829400000E-01 F 1 1.00 0.56997720000 0.30657000000E-02 F 1 1.00 0.22903510000 0.10256000000E-01 F 1 1.00 0.92356100000E-01 0.22420000000E-03 G 2 1.00 26.888709400 0.35693500000E-01 10.299650600 0.53113900000E-01 G 1 1.00 3.9694162000 0.25427600000E-01 G 1 1.00 1.5365077000 0.33732000000E-02 G 1 1.00 0.59633360000 -0.67640000000E-03 G 1 1.00 0.23164690000 -0.32140000000E-03 H 2 1.00 1.4557067000 -0.23710000000E-03 0.61882100000 0.17200000000E-04 H 1 1.00 0.26387340000 -0.23400000000E-04 I 4 1.00 50.508511800 -0.13456900000E-01 21.116495200 -0.27980900000E-01 8.9224274000 -0.22479600000E-01 3.7942869000 -0.82445000000E-02 I 1 1.00 1.6169997000 -0.11315000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ho 0 S 5 1.00 4316.6228160 0.69457500000E-01 2046.3622698 -0.58786200000E-01 983.11198940 0.13659590000 478.30296760 -0.75820200000E-01 235.48745290 -0.45032500000E-01 S 1 1.00 117.23840670 0.69519470000 S 1 1.00 58.975357600 -2.7137043000 S 1 1.00 29.951578600 9.2819756000 S 1 1.00 15.344638900 -29.557793900 S 1 1.00 7.9233888000 26.220291400 S 1 1.00 4.1200553000 8.3677591000 S 1 1.00 2.1554859000 0.24591410000 S 1 1.00 1.1335544000 2.8666832000 S 1 1.00 0.59867800000 0.81092040000 S 1 1.00 0.31724270000 0.87906000000E-02 S 1 1.00 0.16851040000 0.18857900000E-01 S 1 1.00 0.89636500000E-01 0.56796400000E-01 S 1 1.00 0.47703600000E-01 0.30315000000E-02 P 1 1.00 7.5034471000 -0.46059000000E-02 P 1 1.00 3.4435161000 -0.36439000000E-02 P 1 1.00 1.5806398000 -0.31971400000E-01 P 1 1.00 0.72566030000 0.58747300000E-01 P 1 1.00 0.33318360000 -0.13202500000E-01 P 1 1.00 0.15299020000 0.10018000000E-01 P 1 1.00 0.70251200000E-01 0.39110000000E-02 D 1 1.00 18.265016300 0.19272000000E-02 D 1 1.00 6.6772619000 -0.69241000000E-02 D 1 1.00 2.4739351000 0.53348000000E-02 D 1 1.00 0.92630220000 -0.56961000000E-02 D 1 1.00 0.34947360000 0.39410000000E-03 D 1 1.00 0.13245440000 0.48010000000E-02 F 1 1.00 27.847119700 -0.15361000000E-02 F 1 1.00 10.015869900 -0.44122000000E-02 F 1 1.00 3.6391241000 0.66782000000E-02 F 1 1.00 1.3319112000 -0.10620000000E-01 F 1 1.00 0.48962880000 0.85190000000E-03 F 1 1.00 0.18025960000 0.29810000000E-02 G 2 1.00 20.053895600 0.21823000000E-02 6.1937555000 0.15328000000E-02 G 1 1.00 1.9304797000 0.20990000000E-03 G 1 1.00 0.60565350000 0.20000000000E-05 G 1 1.00 0.19076600000 -0.77000000000E-05 G 1 1.00 0.60166100000E-01 0.50000000000E-06 H 2 1.00 15.206797100 -0.13246000000E-02 2.6069892000 0.63620000000E-03 H 1 1.00 0.78280880000 -0.11680000000E-03 I 4 1.00 50.367133800 0.28092200000E-01 19.897028900 0.52847600000E-01 8.1859015000 0.36640300000E-01 3.4726594000 0.11837000000E-01 I 1 1.00 1.4161078000 0.24474000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Er 0 S 5 1.00 65120.595732 -0.68812000000E-02 16280.148933 0.22722700000E-01 4070.0372333 -0.22375800000E-01 2035.0186166 0.59792500000E-01 508.75465420 -0.28966700000E-01 S 1 1.00 254.37732710 -0.23542600000E-01 S 1 1.00 127.18866350 0.50034080000 S 1 1.00 63.594331800 -2.1772637000 S 1 1.00 31.797165900 7.3681437000 S 1 1.00 15.898582900 -27.145678200 S 1 1.00 7.9492915000 27.695049400 S 1 1.00 3.9746457000 6.8333072000 S 1 1.00 1.9873229000 1.2107249000 S 1 1.00 0.99366140000 2.8094910000 S 1 1.00 0.49683070000 0.36236880000 S 1 1.00 0.24841540000 -0.22516200000E-01 S 1 1.00 0.12420770000 0.69848300000E-01 S 1 1.00 0.62103800000E-01 0.17431600000E-01 P 1 1.00 5.7978481000 -0.37755000000E-02 P 1 1.00 2.8360814000 -0.10063300000E-01 P 1 1.00 1.3932361000 -0.20988300000E-01 P 1 1.00 0.68671800000 0.59278500000E-01 P 1 1.00 0.33928850000 -0.21800400000E-01 P 1 1.00 0.16787390000 0.11351800000E-01 P 1 1.00 0.83100800000E-01 0.73977000000E-02 D 1 1.00 57.315708400 0.97410000000E-02 D 1 1.00 15.881391000 -0.66581400000E-01 D 1 1.00 5.3243043000 -0.10341930000 D 1 1.00 1.6577261000 -0.12640400000E-01 D 1 1.00 0.51762120000 -0.61923000000E-02 D 1 1.00 0.15572650000 0.62887000000E-02 F 1 1.00 13.046075700 -0.55652000000E-02 F 1 1.00 4.0802233000 0.56247000000E-02 F 1 1.00 1.3095376000 -0.98859000000E-02 F 1 1.00 0.42830690000 0.24556000000E-02 F 1 1.00 0.14170630000 0.18702000000E-02 F 1 1.00 0.47065400000E-01 -0.19910000000E-03 G 2 1.00 28.074937300 -0.28623900000E-01 10.614040400 -0.39038700000E-01 G 1 1.00 4.0212302000 -0.17201000000E-01 G 1 1.00 1.5257830000 -0.31300000000E-02 G 1 1.00 0.57945600000 -0.28870000000E-03 G 1 1.00 0.22013020000 -0.62000000000E-05 H 2 1.00 12.842544600 0.95870000000E-03 3.0515338000 -0.57370000000E-03 H 1 1.00 0.73315610000 0.22830000000E-03 I 4 1.00 50.507743600 -0.21060800000E-01 20.441406700 -0.39397800000E-01 8.5155137000 -0.26550600000E-01 3.6025370000 -0.85598000000E-02 I 1 1.00 1.4063385000 -0.14110000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tm 0 S 5 1.00 4911.4937024 0.42243100000E-01 2305.9139557 -0.74089600000E-01 1098.1798015 0.11709190000 530.13424830 -0.12897620000 259.20729640 0.74921000000E-02 S 1 1.00 128.26568740 0.58556160000 S 1 1.00 64.182286200 -2.3688518000 S 1 1.00 32.448000200 7.3891475000 S 1 1.00 16.559347300 -27.336075400 S 1 1.00 8.5228354000 26.765408800 S 1 1.00 4.4198056000 9.1667484000 S 1 1.00 2.3071907000 0.66367680000 S 1 1.00 1.2111548000 3.0678144000 S 1 1.00 0.63873250000 0.82488640000 S 1 1.00 0.33806710000 0.37231500000E-01 S 1 1.00 0.17939390000 0.96460000000E-03 S 1 1.00 0.95342500000E-01 0.62297000000E-01 S 1 1.00 0.50697900000E-01 0.38459000000E-02 P 1 1.00 10.438215500 -0.36969000000E-02 P 1 1.00 4.3005411000 -0.49870000000E-02 P 1 1.00 1.7964835000 -0.26777400000E-01 P 1 1.00 0.75866610000 0.51495100000E-01 P 1 1.00 0.32291370000 -0.15843800000E-01 P 1 1.00 0.13809570000 0.18565300000E-01 P 1 1.00 0.59151000000E-01 0.20238000000E-02 D 1 1.00 20.843902700 0.29520000000E-02 D 1 1.00 7.1673230000 -0.37925000000E-02 D 1 1.00 2.5309933000 0.71367000000E-02 D 1 1.00 0.91291560000 -0.59122000000E-02 D 1 1.00 0.33440070000 0.10554000000E-02 D 1 1.00 0.12364370000 0.33700000000E-02 F 1 1.00 50.938070500 0.23530000000E-03 F 1 1.00 14.916764000 -0.50073000000E-02 F 1 1.00 4.4153459000 0.51648000000E-02 F 1 1.00 1.3170821000 -0.90140000000E-02 F 1 1.00 0.39471920000 0.19996000000E-02 F 1 1.00 0.11847910000 0.70250000000E-03 G 2 1.00 30.377446800 -0.41003500000E-01 11.615697000 -0.56055200000E-01 G 1 1.00 4.4460171000 -0.25218700000E-01 G 1 1.00 1.7029650000 -0.43377000000E-02 G 1 1.00 0.65256780000 -0.25704000000E-02 G 1 1.00 0.25009640000 0.21260000000E-03 H 2 1.00 1.6575679000 -0.48140000000E-03 0.66804590000 0.43750000000E-03 H 1 1.00 0.26990700000 -0.33370000000E-03 I 4 1.00 59.116060400 -0.30510700000E-01 24.568828400 -0.65954100000E-01 10.313355700 -0.51471900000E-01 4.3555042000 -0.17667200000E-01 I 1 1.00 1.8431246000 -0.33695000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Yb 0 S 5 1.00 4991.9400553 0.48226500000E-01 2356.2469336 -0.11211530000 1127.6960751 0.16947700000 546.85393610 -0.22566450000 268.49318280 0.13060160000 S 1 1.00 133.36421400 0.36726090000 S 1 1.00 66.963519300 -2.1296792000 S 1 1.00 33.959931700 6.6418788000 S 1 1.00 17.380014200 -26.214656100 S 1 1.00 8.9681471000 26.622942400 S 1 1.00 4.6615379000 9.8341640000 S 1 1.00 2.4385144000 0.92904280000 S 1 1.00 1.2825634000 3.1984374000 S 1 1.00 0.67759570000 0.92420300000 S 1 1.00 0.35923290000 0.31552200000E-01 S 1 1.00 0.19092640000 -0.23974000000E-02 S 1 1.00 0.10162670000 0.72424400000E-01 S 1 1.00 0.54121100000E-01 0.54346000000E-02 P 1 1.00 7.8788244000 -0.68665000000E-02 P 1 1.00 3.5921963000 -0.48690000000E-02 P 1 1.00 1.6442492000 -0.24708200000E-01 P 1 1.00 0.75493410000 0.54535100000E-01 P 1 1.00 0.34738070000 -0.16932300000E-01 P 1 1.00 0.16005770000 0.90075000000E-02 P 1 1.00 0.73780000000E-01 0.45614000000E-02 D 1 1.00 15.406968500 0.28581000000E-02 D 1 1.00 5.9343197000 -0.49625000000E-02 D 1 1.00 2.2910637000 0.98722000000E-02 D 1 1.00 0.88611990000 -0.90055000000E-02 D 1 1.00 0.34317240000 0.22809000000E-02 D 1 1.00 0.13300600000 0.75549000000E-02 F 1 1.00 21.885641300 -0.40962000000E-02 F 1 1.00 8.3719928000 0.34080000000E-03 F 1 1.00 3.2101703000 0.30153000000E-02 F 1 1.00 1.2330034000 -0.86904000000E-02 F 1 1.00 0.47407080000 0.22034000000E-02 F 1 1.00 0.18233490000 0.29472000000E-02 G 2 1.00 64.201460100 -0.25310000000E-03 18.425414100 -0.17340000000E-03 G 1 1.00 5.3702351000 0.20470000000E-03 G 1 1.00 1.5827847000 -0.39360000000E-03 G 1 1.00 0.46966490000 -0.18952000000E-02 G 1 1.00 0.13968120000 -0.30720000000E-03 H 2 1.00 9.8648260000 0.55220000000E-03 2.5610769000 -0.50640000000E-03 H 1 1.00 0.66709410000 0.31460000000E-03 I 4 1.00 32.4590705000 -0.55575000000E-03 8.4590705000 -0.34314000000E-03 2.6503623000 -0.38100000000E-04 0.83500800000 -0.27200000000E-05 I 1 1.00 0.26395150000 -0.12890000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Lu 0 S 5 1.00 5345.7114250 0.41352700000E-01 2513.6773108 -0.12879690000 1199.0752006 0.19090520000 579.82400060 -0.27397660000 284.00393820 0.20710910000 S 1 1.00 140.79343580 0.25276100000 S 1 1.00 70.584314000 -2.3939402000 S 1 1.00 35.754162700 6.6557718000 S 1 1.00 18.283116100 -26.144414100 S 1 1.00 9.4293134000 27.482870900 S 1 1.00 4.9001190000 10.102905400 S 1 1.00 2.5633664000 1.0092843000 S 1 1.00 1.3485423000 3.6141895000 S 1 1.00 0.71274330000 0.73919970000 S 1 1.00 0.37807260000 -0.16889000000E-02 S 1 1.00 0.20106880000 0.70653500000E-01 S 1 1.00 0.10710070000 0.84549600000E-01 S 1 1.00 0.57077600000E-01 0.50247000000E-02 P 1 1.00 7.7745792000 0.30184300000E-01 P 1 1.00 3.5270862000 -0.54389200000E-01 P 1 1.00 1.6154573000 0.20347700000E-01 P 1 1.00 0.74545690000 0.61996100000E-01 P 1 1.00 0.34584730000 -0.55546800000E-01 P 1 1.00 0.16097300000 0.39756800000E-01 P 1 1.00 0.75005300000E-01 0.58512000000E-02 D 1 1.00 12.535946200 0.19335000000E-01 D 1 1.00 5.5159418000 -0.21323500000E-01 D 1 1.00 2.4553356000 0.17292500000E-01 D 1 1.00 1.1029450000 0.39995000000E-02 D 1 1.00 0.49870270000 -0.12769000000E-02 D 1 1.00 0.22638390000 -0.56286000000E-02 F 1 1.00 14.378372000 -0.10030700000E-01 F 1 1.00 4.7844447000 0.11032000000E-01 F 1 1.00 1.6549282000 -0.19621000000E-01 F 1 1.00 0.58905690000 0.48435000000E-02 F 1 1.00 0.21338700000 0.48419000000E-02 F 1 1.00 0.77759400000E-01 -0.21460000000E-03 G 2 1.00 45.508720500 -0.26952000000E-02 15.334042400 -0.24025000000E-02 G 1 1.00 5.2821986000 0.15619000000E-02 G 1 1.00 1.8490952000 -0.23496000000E-02 G 1 1.00 0.65365760000 -0.66906000000E-02 G 1 1.00 0.23182810000 -0.94270000000E-03 H 2 1.00 18.321531200 0.14469000000E-02 3.7077804000 -0.65190000000E-03 H 1 1.00 0.75490660000 0.70410000000E-03 I 4 1.00 63.504086000 -0.15100000000E-04 14.658894900 -0.28200000000E-04 3.4455173000 -0.72000000000E-05 0.81882090000 0.14850000000E-03 I 1 1.00 0.19531200000 0.38300000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** libint-2.3.0-beta.3/lib/basis/def2-svp-jk.g94000066400000000000000000004767401303576675600203370ustar00rootroot00000000000000! def2-SVP JK-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 S 3 1.00 22.0683430000 0.0530339860 4.3905712000 0.3946522022 1.0540787000 0.9172987712 S 1 1.00 0.2717874000 1.0000000000 P 1 1.00 1.8529979000 1.0000000000 P 1 1.00 0.3881034000 1.0000000000 D 1 1.00 2.5579933000 1.0000000000 D 1 1.00 0.3292649000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** He 0 S 1 1.00 66.205029000 0.53033986000E-01 S 1 1.00 13.171713600 0.39465220220 S 1 1.00 3.1622361000 0.91729877120 S 1 1.00 0.81536220000 1.0000000000 P 1 1.00 9.6128819820 1.0000000000 P 1 1.00 3.2042939700 1.0000000000 P 1 1.00 1.1643102000 1.0000000000 D 1 1.00 7.6739799000 1.0000000000 D 1 1.00 0.98779470000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Li 0 S 4 1.00 188.56998650 0.59285056600E-01 57.062030900 0.18260726540 19.061045700 0.49617981420 6.9971625000 0.73513933910 S 1 1.00 2.8033030000 0.42013761170 S 1 1.00 1.2138450000 1.0000000000 S 1 1.00 0.56084720000 1.0000000000 S 1 1.00 0.27217160000 1.0000000000 S 1 1.00 0.13619220000 1.0000000000 S 1 1.00 0.68863800000E-01 1.0000000000 P 3 1.00 9.0816823000 0.31000416350 3.4212207000 0.56098701260 1.4152012000 0.65679012740 P 1 1.00 0.63373280000 0.39114812890 P 1 1.00 0.30157170000 -0.69432414300E-01 P 1 1.00 0.14911410000 1.0000000000 P 1 1.00 0.74703300000E-01 1.0000000000 D 2 1.00 1.3650595000 0.64326056650 0.67666500000 0.66866171520 D 1 1.00 0.33881780000 -0.21562669730 D 1 1.00 0.17022570000 0.25229505830 F 1 1.00 0.60590120000 1.0000000000 F 1 1.00 0.17311460000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Be 0 S 4 1.00 145.42535500 0.17030048260 43.759339000 0.40797801530 14.810954000 0.76631120560 5.6210223000 0.46617466770 S 1 1.00 2.3772683000 1.0000000000 S 1 1.00 1.1092020000 1.0000000000 S 1 1.00 0.56272400000 1.0000000000 S 1 1.00 0.30447050000 1.0000000000 S 1 1.00 0.17158580000 1.0000000000 S 1 1.00 0.98056500000E-01 1.0000000000 P 3 1.00 13.964325300 0.41683978250 4.5963247000 0.70594351900 1.7195766000 0.57261535410 P 1 1.00 0.71982320000 1.0000000000 P 1 1.00 0.32928900000 1.0000000000 P 1 1.00 0.15951950000 1.0000000000 P 1 1.00 0.78826500000E-01 1.0000000000 D 2 1.00 2.4566484000 0.13079692550 0.85308120000 0.99140918110 D 1 1.00 0.29624180000 1.0000000000 D 1 1.00 0.10287390000 1.0000000000 F 1 1.00 0.70900800000 1.0000000000 F 1 1.00 0.20257371400 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** B 0 S 5 1.00 305.05125940 0.16485872290 137.90047530 0.74718397200E-01 65.111853000 0.45079426670 32.045079900 0.46218536590 16.399255900 0.65143990500 S 1 1.00 8.7025338000 0.32346473130 S 1 1.00 4.7737916000 0.14630309960 S 1 1.00 2.6974657000 1.0000000000 S 1 1.00 1.5640429000 1.0000000000 S 1 1.00 0.92667010000 1.0000000000 S 1 1.00 0.55852530000 1.0000000000 S 1 1.00 0.34084340000 1.0000000000 S 1 1.00 0.20957330000 1.0000000000 S 1 1.00 0.12918500000 1.0000000000 P 3 1.00 94.469984000 0.56061232800E-01 36.819812900 0.15102085150 15.710121000 0.45838198630 P 1 1.00 6.7457081000 0.71426911270 P 1 1.00 3.1084655000 0.50374143160 P 1 1.00 1.4682066000 1.0000000000 P 1 1.00 0.71301790000 1.0000000000 P 1 1.00 0.35338400000 1.0000000000 P 1 1.00 0.17732940000 1.0000000000 P 1 1.00 0.90249900000E-01 1.0000000000 D 2 1.00 5.3664080000 0.41332265050 2.0479009000 0.91058464000 D 1 1.00 0.87436970000 1.0000000000 D 1 1.00 0.40794330000 1.0000000000 D 1 1.00 0.20154400000 1.0000000000 D 1 1.00 0.10156760000 1.0000000000 F 2 1.00 1.5043374000 0.30916402260 0.59487180000 0.62216429740 G 1 1.00 0.87665570000 0.71925600040 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** C 0 S 5 1.00 384.44382410 0.18257867580 167.56266310 0.11970433650 76.619620300 0.51617376790 36.679529300 0.53561565140 18.338091700 0.60189974570 S 1 1.00 9.5470634000 0.19165883840 S 1 1.00 5.1584143000 1.0000000000 S 1 1.00 2.8816701000 1.0000000000 S 1 1.00 1.6573522000 1.0000000000 S 1 1.00 0.97681020000 1.0000000000 S 1 1.00 0.58702000000 1.0000000000 S 1 1.00 0.35779270000 1.0000000000 S 1 1.00 0.21995500000 1.0000000000 S 1 1.00 0.13560770000 1.0000000000 P 3 1.00 62.067956100 0.25747330090 20.012750700 0.58566021840 10.205359400 0.51756621670 P 1 1.00 5.6367045000 0.56818555000 P 1 1.00 2.8744918000 1.0000000000 P 1 1.00 1.4513791000 1.0000000000 P 1 1.00 0.73283270000 1.0000000000 P 1 1.00 0.37002560000 1.0000000000 P 1 1.00 0.18683600000 1.0000000000 P 1 1.00 0.95282100000E-01 1.0000000000 D 2 1.00 11.282005700 0.13434185260 4.3789486000 0.41999086490 D 1 1.00 1.7517699000 0.89752991040 D 1 1.00 0.71648520000 1.0000000000 D 1 1.00 0.29704020000 1.0000000000 D 1 1.00 0.12370870000 1.0000000000 F 2 1.00 1.8786227000 0.62371094050 0.68603580000 0.78165507910 G 1 1.00 1.1430602000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** N 0 S 5 1.00 502.86084920 0.17948662110 209.96500460 0.16394914980 92.434008900 0.55297971800 42.817583500 0.58582103980 20.817615400 0.53192624460 S 1 1.00 10.591289400 0.94798946400E-01 S 1 1.00 5.6186543000 1.0000000000 S 1 1.00 3.0952689000 1.0000000000 S 1 1.00 1.7624885000 1.0000000000 S 1 1.00 1.0319737000 1.0000000000 S 1 1.00 0.61783520000 1.0000000000 S 1 1.00 0.37593430000 1.0000000000 S 1 1.00 0.23100830000 1.0000000000 S 1 1.00 0.14242240000 1.0000000000 P 3 1.00 44.607497200 0.51530130010 22.523067100 0.19383347500 11.372330300 0.81042183410 P 1 1.00 5.7421344000 0.20027382490 P 1 1.00 2.8993384000 1.0000000000 P 1 1.00 1.4639486000 1.0000000000 P 1 1.00 0.73918610000 1.0000000000 P 1 1.00 0.37323510000 1.0000000000 P 1 1.00 0.18845670000 1.0000000000 P 1 1.00 0.95157100000E-01 1.0000000000 D 3 1.00 46.844040600 0.39944270800E-01 14.882456100 0.27216475910 5.3437066000 0.96142123920 D 1 1.00 2.1154199000 1.0000000000 D 1 1.00 0.89232180000 1.0000000000 D 1 1.00 0.38480430000 1.0000000000 F 1 1.00 2.4229788000 0.69222939090 F 1 1.00 0.83354410000 0.72167753900 G 1 1.00 1.4586791000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** O 0 S 5 1.00 625.28298110 0.18479249890 253.93274180 0.19224605780 109.04929550 0.59372043000 49.423005600 0.60593463970 23.580521100 0.45741933600 S 1 1.00 11.807759100 1.0000000000 S 1 1.00 6.1827814000 1.0000000000 S 1 1.00 3.3709061000 1.0000000000 S 1 1.00 1.9042805000 1.0000000000 S 1 1.00 1.1085447000 1.0000000000 S 1 1.00 0.66098860000 1.0000000000 S 1 1.00 0.40108140000 1.0000000000 S 1 1.00 0.24597690000 1.0000000000 S 1 1.00 0.15139390000 1.0000000000 P 3 1.00 77.687483800 0.39010104350 22.415388400 0.83793482660 9.8906463000 0.38168888150 P 1 1.00 5.4848863000 1.0000000000 P 1 1.00 2.9732983000 1.0000000000 P 1 1.00 1.4735260000 1.0000000000 P 1 1.00 0.73603410000 1.0000000000 P 1 1.00 0.36974140000 1.0000000000 P 1 1.00 0.18637210000 1.0000000000 P 1 1.00 0.94990600000E-01 1.0000000000 D 3 1.00 37.707107400 0.77860015600E-01 14.775254300 0.31355206270 5.8470900000 0.94637356360 D 1 1.00 2.3304365000 1.0000000000 D 1 1.00 0.93282670000 1.0000000000 D 1 1.00 0.37392850000 1.0000000000 F 1 1.00 3.0293422000 0.76154791140 F 1 1.00 0.92484900000 0.64810861640 G 1 1.00 1.6934809000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** F 0 S 5 1.00 858.40986550 0.15724526030 329.08541150 0.22410411410 134.26832490 0.59862046130 58.197052700 0.64592399510 26.732570500 0.38663550020 S 1 1.00 12.973304700 1.0000000000 S 1 1.00 6.6262885000 1.0000000000 S 1 1.00 3.5457034000 1.0000000000 S 1 1.00 1.9769882000 1.0000000000 S 1 1.00 1.1415471000 1.0000000000 S 1 1.00 0.67791470000 1.0000000000 S 1 1.00 0.41094040000 1.0000000000 S 1 1.00 0.25224670000 1.0000000000 S 1 1.00 0.15548980000 1.0000000000 P 3 1.00 146.43308040 0.23153859350 49.907475200 0.45919101790 24.555015800 0.70668711020 P 1 1.00 10.579579200 0.48592881900 P 1 1.00 5.4280075000 1.0000000000 P 1 1.00 2.9079399000 1.0000000000 P 1 1.00 1.4550833000 1.0000000000 P 1 1.00 0.73152390000 1.0000000000 P 1 1.00 0.36880500000 1.0000000000 P 1 1.00 0.18611230000 1.0000000000 D 3 1.00 42.931821000 0.94532677800E-01 16.655135500 0.36468605240 6.4612572000 0.92631941360 D 1 1.00 2.5066049000 1.0000000000 D 1 1.00 0.97242190000 1.0000000000 D 1 1.00 0.37724510000 1.0000000000 F 1 1.00 3.4749889000 0.70247694460 F 1 1.00 1.2194812000 0.71170650010 G 1 1.00 2.0459091000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ne 0 S 5 1.00 1073.0123319 0.15724526030 411.35676437 0.22410411410 167.83540612 0.59862046130 72.746315875 0.64592399510 33.415713125 0.38663550020 S 1 1.00 16.216630875 1.0000000000 S 1 1.00 8.2828606250 1.0000000000 S 1 1.00 4.4321292500 1.0000000000 S 1 1.00 2.4712352500 1.0000000000 S 1 1.00 1.4269338750 1.0000000000 S 1 1.00 0.84739337500 1.0000000000 S 1 1.00 0.51367550000 1.0000000000 S 1 1.00 0.31530837500 1.0000000000 S 1 1.00 0.19436225000 1.0000000000 P 3 1.00 183.04135050 0.23153859350 62.384344000 0.45919101790 30.693769750 0.70668711020 P 1 1.00 13.224474000 0.48592881900 P 1 1.00 6.7850093750 1.0000000000 P 1 1.00 3.6349248750 1.0000000000 P 1 1.00 1.8188541250 1.0000000000 P 1 1.00 0.91440487500 1.0000000000 P 1 1.00 0.46100625000 1.0000000000 P 1 1.00 0.23264037500 1.0000000000 D 3 1.00 53.664776250 0.94532677800E-01 20.818919375 0.36468605240 8.0765715000 0.92631941360 D 1 1.00 3.1332561250 1.0000000000 D 1 1.00 1.2155273750 1.0000000000 D 1 1.00 0.47155637500 1.0000000000 F 1 1.00 4.3437361250 0.70247694460 F 1 1.00 1.5243515000 0.71170650010 G 1 1.00 2.5573863750 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Na 0 S 4 1.00 1671.8975852 0.11032403560 586.06975390 0.23139911840 218.34260520 0.59716976460 86.366033900 0.76004692450 S 1 1.00 36.219384800 1.0000000000 S 1 1.00 16.073013700 1.0000000000 S 1 1.00 7.5289891000 1.0000000000 S 1 1.00 3.7112547000 1.0000000000 S 1 1.00 1.9179111000 1.0000000000 S 1 1.00 1.0345305000 1.0000000000 S 1 1.00 0.57949570000 1.0000000000 S 1 1.00 0.33515430000 1.0000000000 S 1 1.00 0.19886430000 1.0000000000 S 1 1.00 0.12022300000 1.0000000000 S 1 1.00 0.73512900000E-01 1.0000000000 S 1 1.00 0.45123200000E-01 1.0000000000 P 4 1.00 349.75213850 0.92141663300E-01 136.72780630 0.26853372740 55.817015700 0.66812480140 23.726257200 0.68775635280 P 1 1.00 10.466263900 1.0000000000 P 1 1.00 4.7731711000 1.0000000000 P 1 1.00 2.2409850000 1.0000000000 P 1 1.00 1.0781356000 1.0000000000 P 1 1.00 0.52885540000 1.0000000000 P 1 1.00 0.26310130000 1.0000000000 P 1 1.00 0.13201540000 1.0000000000 P 1 1.00 0.66431100000E-01 1.0000000000 D 3 1.00 83.715935800 0.53289694100E-01 33.253314200 0.21338229650 13.842977800 0.60532532480 D 1 1.00 6.0067198000 0.76498984000 D 1 1.00 2.6999775000 1.0000000000 D 1 1.00 1.2484740000 1.0000000000 D 1 1.00 0.58938660000 1.0000000000 D 1 1.00 0.28178180000 1.0000000000 D 1 1.00 0.13529180000 1.0000000000 F 1 1.00 15.819398000 1.0000000000 F 1 1.00 5.2731318000 1.0000000000 F 1 1.00 1.7577169000 1.0000000000 F 1 1.00 0.58590333000 1.0000000000 G 1 1.00 3.6058159000 0.70713457060 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mg 0 S 4 1.00 2128.2495853 0.10643319350 807.93042050 0.16789291360 323.75323140 0.47543676830 136.77209260 0.69573362020 S 1 1.00 60.815703600 0.50039839520 S 1 1.00 28.404042900 1.0000000000 S 1 1.00 13.899707300 1.0000000000 S 1 1.00 7.1055414000 1.0000000000 S 1 1.00 3.7812917000 1.0000000000 S 1 1.00 2.0863957000 1.0000000000 S 1 1.00 1.1882511000 1.0000000000 S 1 1.00 0.69503590000 1.0000000000 S 1 1.00 0.41527650000 1.0000000000 S 1 1.00 0.25199010000 1.0000000000 S 1 1.00 0.15435110000 1.0000000000 S 1 1.00 0.94842800000E-01 1.0000000000 P 4 1.00 396.48152620 0.98933060200E-01 152.10945080 0.29527730960 61.142601000 0.71625501420 25.673860200 0.62450165300 P 1 1.00 11.222347800 1.0000000000 P 1 1.00 5.0860890000 1.0000000000 P 1 1.00 2.3792166000 1.0000000000 P 1 1.00 1.1430544000 1.0000000000 P 1 1.00 0.56095400000 1.0000000000 P 1 1.00 0.27957660000 1.0000000000 P 1 1.00 0.14065420000 1.0000000000 P 1 1.00 0.70986000000E-01 1.0000000000 D 3 1.00 101.57104280 0.86280837800E-01 42.395909800 0.31056467310 18.064561800 0.94662833300 D 1 1.00 7.8352029000 1.0000000000 D 1 1.00 3.4489951000 1.0000000000 D 1 1.00 1.5360109000 1.0000000000 D 1 1.00 0.68983670000 1.0000000000 D 1 1.00 0.31138900000 1.0000000000 D 1 1.00 0.14079840000 1.0000000000 F 1 1.00 13.370833500 1.0000000000 F 1 1.00 4.4569445400 1.0000000000 F 1 1.00 1.4856481000 1.0000000000 F 1 1.00 0.49521606000 1.0000000000 G 1 1.00 2.6887766000 0.82161405810 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Al 0 S 4 1.00 3311.4623116 0.89400873700E-01 818.81200300 0.27791074450 329.32328000 0.46314060040 148.01818310 0.70473389670 S 1 1.00 67.356956500 0.45124718400 S 1 1.00 30.711506400 1.0000000000 S 1 1.00 14.851531900 1.0000000000 S 1 1.00 7.5180147000 1.0000000000 S 1 1.00 3.9696099000 1.0000000000 S 1 1.00 2.1772745000 1.0000000000 S 1 1.00 1.2347125000 1.0000000000 S 1 1.00 0.72018170000 1.0000000000 S 1 1.00 0.42960500000 1.0000000000 S 1 1.00 0.26049410000 1.0000000000 S 1 1.00 0.16112590000 1.0000000000 S 1 1.00 0.10049820000 1.0000000000 P 2 1.00 440.45362800 0.12856231490 166.42160060 0.38949937390 P 1 1.00 66.033351800 0.91200985130 P 1 1.00 27.431395800 1.0000000000 P 1 1.00 11.888083200 1.0000000000 P 1 1.00 5.3525289000 1.0000000000 P 1 1.00 2.4920135000 1.0000000000 P 1 1.00 1.1934791000 1.0000000000 P 1 1.00 0.58461600000 1.0000000000 P 1 1.00 0.29111070000 1.0000000000 P 1 1.00 0.14641360000 1.0000000000 P 1 1.00 0.73885600000E-01 1.0000000000 D 2 1.00 100.72805830 0.91954745200E-01 38.055996000 0.39496875060 D 1 1.00 15.275436000 0.91408096520 D 1 1.00 6.4821533000 1.0000000000 D 1 1.00 2.8906045000 1.0000000000 D 1 1.00 1.3449804000 1.0000000000 D 1 1.00 0.64768250000 1.0000000000 D 1 1.00 0.31988040000 1.0000000000 D 1 1.00 0.16044870000 1.0000000000 D 1 1.00 0.80900100000E-01 1.0000000000 F 1 1.00 2.9655902000 0.91037479090 F 1 1.00 0.72215180000 0.41378465430 F 1 1.00 0.36857160000 1.0000000000 F 1 1.00 0.95697000000E-01 1.0000000000 G 1 1.00 0.57653060000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Si 0 S 4 1.00 2858.3388830 0.11468039050 1053.2201584 0.20561140910 410.83907790 0.55701966650 169.46032480 0.79643044120 S 1 1.00 73.795659900 1.0000000000 S 1 1.00 33.860090900 1.0000000000 S 1 1.00 16.328761300 1.0000000000 S 1 1.00 8.2510141000 1.0000000000 S 1 1.00 4.3529745000 1.0000000000 S 1 1.00 2.3876618000 1.0000000000 S 1 1.00 1.3551863000 1.0000000000 S 1 1.00 0.79169050000 1.0000000000 S 1 1.00 0.47327530000 1.0000000000 S 1 1.00 0.28771350000 1.0000000000 S 1 1.00 0.17670100000 1.0000000000 S 1 1.00 0.10889430000 1.0000000000 P 2 1.00 472.10027120 0.13853983480 178.62507500 0.40607980570 P 1 1.00 70.958635200 0.90327509960 P 1 1.00 29.506044000 1.0000000000 P 1 1.00 12.797091600 1.0000000000 P 1 1.00 5.7652107000 1.0000000000 P 1 1.00 2.6852880000 1.0000000000 P 1 1.00 1.2864019000 1.0000000000 P 1 1.00 0.63023470000 1.0000000000 P 1 1.00 0.31384940000 1.0000000000 P 1 1.00 0.15785290000 1.0000000000 P 1 1.00 0.79658200000E-01 1.0000000000 D 2 1.00 110.86571220 0.23711945870 41.883451300 0.97148050020 D 1 1.00 16.815337900 1.0000000000 D 1 1.00 7.1390557000 1.0000000000 D 1 1.00 3.1858809000 1.0000000000 D 1 1.00 1.4837982000 1.0000000000 D 1 1.00 0.71535550000 1.0000000000 D 1 1.00 0.35376180000 1.0000000000 D 1 1.00 0.17768980000 1.0000000000 D 1 1.00 0.89720500000E-01 1.0000000000 F 1 1.00 4.3695835000 0.90767291310 F 1 1.00 1.1183819000 0.41967830880 F 1 1.00 0.53867770000 1.0000000000 F 1 1.00 0.16592400000 1.0000000000 G 1 1.00 0.68448660000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** P 0 S 4 1.00 3184.8068027 0.12778276150 1332.8502381 0.12766335210 583.66215710 0.43878733100 267.05269600 0.61737949570 S 1 1.00 127.44821630 0.62744073090 S 1 1.00 63.311409700 1.0000000000 S 1 1.00 32.659417300 1.0000000000 S 1 1.00 17.447440200 1.0000000000 S 1 1.00 9.6232184000 1.0000000000 S 1 1.00 5.4612796000 1.0000000000 S 1 1.00 3.1771054000 1.0000000000 S 1 1.00 1.8870259000 1.0000000000 S 1 1.00 1.1393644000 1.0000000000 S 1 1.00 0.69617630000 1.0000000000 S 1 1.00 0.42845840000 1.0000000000 S 1 1.00 0.26433060000 1.0000000000 P 2 1.00 516.99040050 0.31907568270 193.43174330 0.94772923810 P 1 1.00 76.117926000 1.0000000000 P 1 1.00 31.407759600 1.0000000000 P 1 1.00 13.539519000 1.0000000000 P 1 1.00 6.0722814000 1.0000000000 P 1 1.00 2.8196165000 1.0000000000 P 1 1.00 1.3482686000 1.0000000000 P 1 1.00 0.65999920000 1.0000000000 P 1 1.00 0.32864820000 1.0000000000 P 1 1.00 0.16536110000 1.0000000000 P 1 1.00 0.83493100000E-01 1.0000000000 D 2 1.00 121.13078620 0.24263641220 45.336815900 0.97011729780 D 1 1.00 18.062322600 1.0000000000 D 1 1.00 7.6218265000 1.0000000000 D 1 1.00 3.3857032000 1.0000000000 D 1 1.00 1.5717380000 1.0000000000 D 1 1.00 0.75614540000 1.0000000000 D 1 1.00 0.37346170000 1.0000000000 D 1 1.00 0.18744900000 1.0000000000 D 1 1.00 0.94597000000E-01 1.0000000000 F 1 1.00 6.0884261000 0.88039792290 F 1 1.00 1.7078374000 0.47423569810 F 1 1.00 0.72972990000 1.0000000000 F 1 1.00 0.25826460000 1.0000000000 G 1 1.00 0.82094560000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** S 0 S 4 1.00 3681.2546546 0.12341736510 1517.4576115 0.13223165500 655.47777570 0.44181606220 296.27992100 0.63000228080 S 1 1.00 139.89368490 0.61251827460 S 1 1.00 68.857461400 1.0000000000 S 1 1.00 35.246371600 1.0000000000 S 1 1.00 18.710436800 1.0000000000 S 1 1.00 10.268200700 1.0000000000 S 1 1.00 5.8052483000 1.0000000000 S 1 1.00 3.3680961000 1.0000000000 S 1 1.00 1.9969333000 1.0000000000 S 1 1.00 1.2045075000 1.0000000000 S 1 1.00 0.73564560000 1.0000000000 S 1 1.00 0.45269780000 1.0000000000 S 1 1.00 0.27928470000 1.0000000000 P 2 1.00 559.06821640 0.31678690640 207.16076030 0.94849673480 P 1 1.00 80.853768600 1.0000000000 P 1 1.00 33.136945000 1.0000000000 P 1 1.00 14.208539100 1.0000000000 P 1 1.00 6.3466236000 1.0000000000 P 1 1.00 2.9386601000 1.0000000000 P 1 1.00 1.4026898000 1.0000000000 P 1 1.00 0.68600930000 1.0000000000 P 1 1.00 0.34150630000 1.0000000000 P 1 1.00 0.17185180000 1.0000000000 P 1 1.00 0.86792600000E-01 1.0000000000 D 2 1.00 141.18113580 0.23918518410 46.755847400 0.97097396860 D 1 1.00 19.311427100 1.0000000000 D 1 1.00 8.5935318000 1.0000000000 D 1 1.00 3.6964401000 1.0000000000 D 1 1.00 1.7159205000 1.0000000000 D 1 1.00 0.82562560000 1.0000000000 D 1 1.00 0.40789130000 1.0000000000 D 1 1.00 0.20480440000 1.0000000000 D 1 1.00 0.10339610000 1.0000000000 F 1 1.00 6.4406970000 1.0000000000 F 1 1.00 1.4844098000 1.0000000000 F 1 1.00 0.76197370000 1.0000000000 F 1 1.00 0.30601450000 1.0000000000 G 1 1.00 0.85880130000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cl 0 S 4 1.00 4314.4923040 0.11395213560 1746.8053292 0.13979051200 742.28921990 0.43542717540 330.60508710 0.64677864890 S 1 1.00 154.06627040 0.59962828300 S 1 1.00 74.966927200 1.0000000000 S 1 1.00 37.995926200 1.0000000000 S 1 1.00 20.002388300 1.0000000000 S 1 1.00 10.901937200 1.0000000000 S 1 1.00 6.1295625000 1.0000000000 S 1 1.00 3.5409446000 1.0000000000 S 1 1.00 2.0925534000 1.0000000000 S 1 1.00 1.2591195000 1.0000000000 S 1 1.00 0.76760920000 1.0000000000 S 1 1.00 0.47169260000 1.0000000000 S 1 1.00 0.29062480000 1.0000000000 P 2 1.00 608.03169010 0.15995124160 222.27188910 0.48790754470 P 1 1.00 85.750427500 0.85811527670 P 1 1.00 34.805163700 1.0000000000 P 1 1.00 14.807711900 1.0000000000 P 1 1.00 6.5744146000 1.0000000000 P 1 1.00 3.0306998000 1.0000000000 P 1 1.00 1.4422826000 1.0000000000 P 1 1.00 0.70407760000 1.0000000000 P 1 1.00 0.35016190000 1.0000000000 P 1 1.00 0.17613150000 1.0000000000 P 1 1.00 0.88932000000E-01 1.0000000000 D 2 1.00 195.87623440 0.20462580500 65.640547600 0.97884027290 D 1 1.00 27.113701200 1.0000000000 D 1 1.00 12.122090900 1.0000000000 D 1 1.00 5.5641243000 1.0000000000 D 1 1.00 2.5442859000 1.0000000000 D 1 1.00 1.1902538000 1.0000000000 D 1 1.00 0.56614650000 1.0000000000 D 1 1.00 0.27202310000 1.0000000000 D 1 1.00 0.13114600000 1.0000000000 F 1 1.00 8.5310850000 1.0000000000 F 1 1.00 2.4197055000 1.0000000000 F 1 1.00 0.89229250000 1.0000000000 F 1 1.00 0.35520240000 1.0000000000 G 1 1.00 1.0319843000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ar 0 S 4 1.00 5263.6806109 0.11395213560 2131.1025016 0.13979051200 905.59284828 0.43542717540 403.33820626 0.64677864890 S 1 1.00 187.96084989 0.59962828300 S 1 1.00 91.459651184 1.0000000000 S 1 1.00 46.355029964 1.0000000000 S 1 1.00 24.402913726 1.0000000000 S 1 1.00 13.300363384 1.0000000000 S 1 1.00 7.4780662500 1.0000000000 S 1 1.00 4.3199524120 1.0000000000 S 1 1.00 2.5529151480 1.0000000000 S 1 1.00 1.5361257900 1.0000000000 S 1 1.00 0.93648322400 1.0000000000 S 1 1.00 0.57546497200 1.0000000000 S 1 1.00 0.35456225600 1.0000000000 P 2 1.00 741.79866192 0.15995124160 271.17170470 0.48790754470 P 1 1.00 104.61552155 0.85811527670 P 1 1.00 42.462299714 1.0000000000 P 1 1.00 18.065408518 1.0000000000 P 1 1.00 8.0207858120 1.0000000000 P 1 1.00 3.6974537560 1.0000000000 P 1 1.00 1.7595847720 1.0000000000 P 1 1.00 0.85897467200 1.0000000000 P 1 1.00 0.42719751800 1.0000000000 P 1 1.00 0.21488043000 1.0000000000 P 1 1.00 0.10849704000 1.0000000000 D 2 1.00 238.96900597 0.20462580500 80.081468072 0.97884027290 D 1 1.00 33.078715464 1.0000000000 D 1 1.00 14.788950898 1.0000000000 D 1 1.00 6.7882316460 1.0000000000 D 1 1.00 3.1040287980 1.0000000000 D 1 1.00 1.4521096360 1.0000000000 D 1 1.00 0.69069873000 1.0000000000 D 1 1.00 0.33186818200 1.0000000000 D 1 1.00 0.15999812000 1.0000000000 F 1 1.00 10.407923700 1.0000000000 F 1 1.00 2.9520407100 1.0000000000 F 1 1.00 1.0885968500 1.0000000000 F 1 1.00 0.43334692800 1.0000000000 G 1 1.00 1.2590208460 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** K 0 S 4 1.00 8556.7117611 0.58244999200E-01 2844.1309483 0.16027104650 1000.6358930 0.48260690130 372.42375120 0.85907583520 S 1 1.00 146.50571650 1.0000000000 S 1 1.00 60.841537500 1.0000000000 S 1 1.00 26.630471400 1.0000000000 S 1 1.00 12.260505700 1.0000000000 S 1 1.00 5.9224570000 1.0000000000 S 1 1.00 2.9926280000 1.0000000000 S 1 1.00 1.5762429000 1.0000000000 S 1 1.00 0.86186480000 1.0000000000 S 1 1.00 0.48695920000 1.0000000000 S 1 1.00 0.28284750000 1.0000000000 S 1 1.00 0.16795210000 1.0000000000 S 1 1.00 0.10134170000 1.0000000000 S 1 1.00 0.61748500000E-01 1.0000000000 S 1 1.00 0.37747400000E-01 1.0000000000 P 4 1.00 1052.6413867 0.10187743430 434.19186590 0.24748061630 184.49004820 0.64811684610 80.607808000 0.71296485660 P 1 1.00 36.144274300 1.0000000000 P 1 1.00 16.596960700 1.0000000000 P 1 1.00 7.7864208000 1.0000000000 P 1 1.00 3.7229718000 1.0000000000 P 1 1.00 1.8094243000 1.0000000000 P 1 1.00 0.89142900000 1.0000000000 P 1 1.00 0.44388920000 1.0000000000 P 1 1.00 0.22274520000 1.0000000000 P 1 1.00 0.11229550000 1.0000000000 P 1 1.00 0.56701100000E-01 1.0000000000 D 3 1.00 245.92482630 0.10213111050 101.57598500 0.36732203880 43.458576900 0.92446944570 D 1 1.00 19.209577200 1.0000000000 D 1 1.00 8.7467662000 1.0000000000 D 1 1.00 4.0894440000 1.0000000000 D 1 1.00 1.9563381000 1.0000000000 D 1 1.00 0.95400030000 1.0000000000 D 1 1.00 0.47232430000 1.0000000000 D 1 1.00 0.23642810000 1.0000000000 D 1 1.00 0.11913610000 1.0000000000 D 1 1.00 0.60166400000E-01 1.0000000000 F 1 1.00 7.2556601000 1.0000000000 F 1 1.00 1.8118642000 1.0000000000 F 1 1.00 0.56214450000 1.0000000000 F 1 1.00 0.24760530000 1.0000000000 F 1 1.00 0.69923000000E-01 1.0000000000 G 1 1.00 5.3806511000 1.0000000000 G 1 1.00 1.7935531000 1.0000000000 G 1 1.00 0.59785110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ca 0 S 4 1.00 8607.0407970 0.93304673100E-01 2377.1114469 0.22163472340 1016.7996376 0.49030177960 426.24795940 0.83772098710 S 1 1.00 186.67611640 1.0000000000 S 1 1.00 85.428409300 1.0000000000 S 1 1.00 40.959701100 1.0000000000 S 1 1.00 20.206722100 1.0000000000 S 1 1.00 9.4283304000 1.0000000000 S 1 1.00 5.5105726000 1.0000000000 S 1 1.00 3.0283137000 1.0000000000 S 1 1.00 1.7139817000 1.0000000000 S 1 1.00 0.99528170000 1.0000000000 S 1 1.00 0.59049080000 1.0000000000 S 1 1.00 0.35634930000 1.0000000000 S 1 1.00 0.21772060000 1.0000000000 S 1 1.00 0.13536080000 1.0000000000 S 1 1.00 0.84369500000E-01 1.0000000000 P 4 1.00 1138.8086874 0.10492245550 474.01597370 0.25063279170 202.99877500 0.65172076050 89.287994000 0.70812042230 P 1 1.00 40.258820000 1.0000000000 P 1 1.00 18.569298900 1.0000000000 P 1 1.00 8.7423026000 1.0000000000 P 1 1.00 4.1909850000 1.0000000000 P 1 1.00 2.0406572000 1.0000000000 P 1 1.00 1.0065546000 1.0000000000 P 1 1.00 0.50155820000 1.0000000000 P 1 1.00 0.25176060000 1.0000000000 P 1 1.00 0.12693310000 1.0000000000 P 1 1.00 0.64092100000E-01 1.0000000000 D 3 1.00 272.63616470 0.10333704740 113.76137110 0.36782241050 49.089723300 0.92413642340 D 1 1.00 21.850638400 1.0000000000 D 1 1.00 10.004316700 1.0000000000 D 1 1.00 4.6969297000 1.0000000000 D 1 1.00 2.2536441000 1.0000000000 D 1 1.00 1.1011330000 1.0000000000 D 1 1.00 0.54579060000 1.0000000000 D 1 1.00 0.27335000000 1.0000000000 D 1 1.00 0.13776500000 1.0000000000 D 1 1.00 0.69577900000E-01 1.0000000000 F 1 1.00 20.718704800 0.78357965670 F 1 1.00 6.5897516000 0.62129133390 F 1 1.00 2.1054414000 1.0000000000 F 1 1.00 0.71674930000 1.0000000000 F 1 1.00 0.26329690000 1.0000000000 G 1 1.00 7.1749170000 1.0000000000 G 1 1.00 2.3916390000 1.0000000000 G 1 1.00 0.79721300000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Sc 0 S 4 1.00 7401.1069718 0.10136123270 3076.1548162 0.10934157160 1328.0304837 0.39031309750 594.96143470 0.59960760670 S 1 1.00 276.29431170 0.68256627890 S 1 1.00 132.83215310 1.0000000000 S 1 1.00 66.015927800 1.0000000000 S 1 1.00 33.860365000 1.0000000000 S 1 1.00 17.890798300 1.0000000000 S 1 1.00 9.7179410000 1.0000000000 S 1 1.00 5.4143983000 1.0000000000 S 1 1.00 3.0867257000 1.0000000000 S 1 1.00 1.7958801000 1.0000000000 S 1 1.00 1.0633404000 1.0000000000 S 1 1.00 0.63885040000 1.0000000000 S 1 1.00 0.38825360000 1.0000000000 S 1 1.00 0.23792000000 1.0000000000 S 1 1.00 0.14652800000 1.0000000000 S 1 1.00 0.90393500000E-01 1.0000000000 P 2 1.00 1209.5774080 0.10986279520 503.56648730 0.26049312760 P 1 1.00 215.68862450 0.66851272260 P 1 1.00 94.882537300 0.68786934540 P 1 1.00 42.786187200 1.0000000000 P 1 1.00 19.736853500 1.0000000000 P 1 1.00 9.2926461000 1.0000000000 P 1 1.00 4.4550541000 1.0000000000 P 1 1.00 2.1693187000 1.0000000000 P 1 1.00 1.0700432000 1.0000000000 P 1 1.00 0.53320140000 1.0000000000 P 1 1.00 0.26764580000 1.0000000000 P 1 1.00 0.13494240000 1.0000000000 P 1 1.00 0.68136200000E-01 1.0000000000 D 2 1.00 295.17422230 0.10490731470 123.07717930 0.37099485380 D 1 1.00 53.077655100 0.92269023720 D 1 1.00 23.614136700 1.0000000000 D 1 1.00 10.807555300 1.0000000000 D 1 1.00 5.0725646000 1.0000000000 D 1 1.00 2.4333752000 1.0000000000 D 1 1.00 1.1887896000 1.0000000000 D 1 1.00 0.58919350000 1.0000000000 D 1 1.00 0.29507740000 1.0000000000 D 1 1.00 0.14871400000 1.0000000000 D 1 1.00 0.75107700000E-01 1.0000000000 F 2 1.00 79.221293200 0.16870458270 28.200961300 0.60310351540 F 1 1.00 12.096463400 0.77961844100 F 1 1.00 5.6401105000 1.0000000000 F 1 1.00 2.6962967000 1.0000000000 F 1 1.00 1.2813308000 1.0000000000 F 1 1.00 0.58143880000 1.0000000000 F 1 1.00 0.32270480000 1.0000000000 F 1 1.00 0.16241240000 1.0000000000 F 1 1.00 0.82826600000E-01 1.0000000000 G 3 1.00 17.888815600 0.10867162460 7.8402560000 0.34976722770 3.4365053000 0.69871768760 G 1 1.00 1.5063762000 0.61452986700 G 1 1.00 0.66034520000 1.0000000000 G 1 1.00 0.28948190000 1.0000000000 G 1 1.00 0.12690420000 1.0000000000 H 1 1.00 4.1350994700 1.0000000000 H 1 1.00 1.5669712533 1.0000000000 H 1 1.00 0.59379440000 1.0000000000 I 1 1.00 2.5455023078 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ti 0 S 4 1.00 7483.6549554 0.11219563360 3143.3098572 0.11488472220 1369.9603810 0.40723251270 618.96156900 0.60995998370 S 1 1.00 289.58317520 0.66054836250 S 1 1.00 140.11465850 1.0000000000 S 1 1.00 70.010802100 1.0000000000 S 1 1.00 36.066959100 1.0000000000 S 1 1.00 19.121763200 1.0000000000 S 1 1.00 10.412369200 1.0000000000 S 1 1.00 5.8106202000 1.0000000000 S 1 1.00 3.3152447000 1.0000000000 S 1 1.00 1.9289551000 1.0000000000 S 1 1.00 1.1414713000 1.0000000000 S 1 1.00 0.68502100000 1.0000000000 S 1 1.00 0.41566550000 1.0000000000 S 1 1.00 0.25424150000 1.0000000000 S 1 1.00 0.15625700000 1.0000000000 S 1 1.00 0.96190400000E-01 1.0000000000 P 2 1.00 1275.6414308 0.15438929110 530.56489100 0.36376500900 P 1 1.00 227.06575330 0.91860707870 P 1 1.00 99.817663600 1.0000000000 P 1 1.00 44.985531800 1.0000000000 P 1 1.00 20.741665600 1.0000000000 P 1 1.00 9.7621623000 1.0000000000 P 1 1.00 4.6788658000 1.0000000000 P 1 1.00 2.2778600000 1.0000000000 P 1 1.00 1.1234417000 1.0000000000 P 1 1.00 0.55977000000 1.0000000000 P 1 1.00 0.28097320000 1.0000000000 P 1 1.00 0.14166070000 1.0000000000 P 1 1.00 0.71528400000E-01 1.0000000000 D 2 1.00 312.21120990 0.27530572600 130.06816520 0.96135672730 D 1 1.00 56.049660900 1.0000000000 D 1 1.00 24.919738300 1.0000000000 D 1 1.00 11.398525700 1.0000000000 D 1 1.00 5.3473043000 1.0000000000 D 1 1.00 2.5640981000 1.0000000000 D 1 1.00 1.2522073000 1.0000000000 D 1 1.00 0.62043580000 1.0000000000 D 1 1.00 0.31064090000 1.0000000000 D 1 1.00 0.15651940000 1.0000000000 D 1 1.00 0.79031000000E-01 1.0000000000 F 2 1.00 85.392186900 0.18000085170 30.350058900 0.63909241820 F 1 1.00 12.891640000 0.74777040220 F 1 1.00 5.8660783000 1.0000000000 F 1 1.00 2.8161869000 1.0000000000 F 1 1.00 1.3447781000 1.0000000000 F 1 1.00 0.62866980000 1.0000000000 F 1 1.00 0.34526080000 1.0000000000 F 1 1.00 0.17377850000 1.0000000000 F 1 1.00 0.89509300000E-01 1.0000000000 G 3 1.00 19.107490900 0.14474470890 7.4952812000 0.49602644430 3.0969354000 0.73922507140 G 1 1.00 1.3349679000 0.43191785050 G 1 1.00 0.59380300000 1.0000000000 G 1 1.00 0.26927990000 1.0000000000 G 1 1.00 0.12291320000 1.0000000000 H 1 1.00 5.0924358243 1.0000000000 H 1 1.00 1.8927645467 1.0000000000 H 1 1.00 0.70350570000 1.0000000000 I 1 1.00 3.1046387849 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** V 0 S 4 1.00 7246.8833410 0.16592394280 3074.4349276 0.15879327990 1352.5188411 0.55778705750 616.41050480 0.79757603900 S 1 1.00 290.71237050 1.0000000000 S 1 1.00 141.70051970 1.0000000000 S 1 1.00 71.280020400 1.0000000000 S 1 1.00 36.944547700 1.0000000000 S 1 1.00 19.694221000 1.0000000000 S 1 1.00 10.776415100 1.0000000000 S 1 1.00 6.0397647000 1.0000000000 S 1 1.00 3.4590999000 1.0000000000 S 1 1.00 2.0193816000 1.0000000000 S 1 1.00 1.1984875000 1.0000000000 S 1 1.00 0.72110040000 1.0000000000 S 1 1.00 0.43857160000 1.0000000000 S 1 1.00 0.26881970000 1.0000000000 S 1 1.00 0.16554650000 1.0000000000 S 1 1.00 0.10210810000 1.0000000000 P 2 1.00 1334.5791028 0.15790534020 553.82554000 0.37004282130 P 1 1.00 236.55796990 0.91549670340 P 1 1.00 103.81806420 1.0000000000 P 1 1.00 46.724004200 1.0000000000 P 1 1.00 21.519248300 1.0000000000 P 1 1.00 10.119321700 1.0000000000 P 1 1.00 4.8468888000 1.0000000000 P 1 1.00 2.3585762000 1.0000000000 P 1 1.00 1.1629044000 1.0000000000 P 1 1.00 0.57933470000 1.0000000000 P 1 1.00 0.29077160000 1.0000000000 P 1 1.00 0.14659800000 1.0000000000 P 1 1.00 0.74021400000E-01 1.0000000000 D 2 1.00 331.18409300 0.27703840200 137.31450980 0.96085884700 D 1 1.00 58.935739000 1.0000000000 D 1 1.00 26.117434700 1.0000000000 D 1 1.00 11.915653000 1.0000000000 D 1 1.00 5.5790656000 1.0000000000 D 1 1.00 2.6715478000 1.0000000000 D 1 1.00 1.3035104000 1.0000000000 D 1 1.00 0.64552410000 1.0000000000 D 1 1.00 0.32312780000 1.0000000000 D 1 1.00 0.16280160000 1.0000000000 D 1 1.00 0.82203100000E-01 1.0000000000 F 2 1.00 93.009121200 0.27383785940 33.189609100 0.96177587140 F 1 1.00 14.194728800 1.0000000000 F 1 1.00 6.5084919000 1.0000000000 F 1 1.00 3.1108199000 1.0000000000 F 1 1.00 1.4661582000 1.0000000000 F 1 1.00 0.65511980000 1.0000000000 F 1 1.00 0.35943830000 1.0000000000 F 1 1.00 0.18085550000 1.0000000000 F 1 1.00 0.93154500000E-01 1.0000000000 G 3 1.00 32.327836200 0.84655265800E-01 12.828130900 0.33184414350 5.7025233000 0.69018933220 G 1 1.00 2.6423158000 0.63745716420 G 1 1.00 1.2696260000 1.0000000000 G 1 1.00 0.63417220000 1.0000000000 G 1 1.00 0.32308320000 1.0000000000 H 1 1.00 5.8639406665 1.0000000000 H 1 1.00 2.0951478556 1.0000000000 H 1 1.00 0.74858270000 1.0000000000 I 1 1.00 3.5051137945 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cr 0 S 4 1.00 8420.8162493 0.15106942110 3506.0680298 0.15983552740 1516.0533452 0.54694735650 680.18718240 0.80776186060 S 1 1.00 316.28841540 1.0000000000 S 1 1.00 152.23862580 1.0000000000 S 1 1.00 75.739045800 1.0000000000 S 1 1.00 38.882347300 1.0000000000 S 1 1.00 20.559963800 1.0000000000 S 1 1.00 11.174887100 1.0000000000 S 1 1.00 6.2293535000 1.0000000000 S 1 1.00 3.5527626000 1.0000000000 S 1 1.00 2.0676498000 1.0000000000 S 1 1.00 1.2245172000 1.0000000000 S 1 1.00 0.73578690000 1.0000000000 S 1 1.00 0.44720090000 1.0000000000 S 1 1.00 0.27405240000 1.0000000000 S 1 1.00 0.16878240000 1.0000000000 S 1 1.00 0.10412230000 1.0000000000 P 2 1.00 1409.6501487 0.15936964490 580.39985860 0.37580898920 P 1 1.00 246.22873860 0.91289042050 P 1 1.00 107.43978120 1.0000000000 P 1 1.00 48.122386400 1.0000000000 P 1 1.00 22.077378200 1.0000000000 P 1 1.00 10.350294500 1.0000000000 P 1 1.00 4.9462592000 1.0000000000 P 1 1.00 2.4030720000 1.0000000000 P 1 1.00 1.1836106000 1.0000000000 P 1 1.00 0.58930130000 1.0000000000 P 1 1.00 0.29569550000 1.0000000000 P 1 1.00 0.14907060000 1.0000000000 P 1 1.00 0.75269900000E-01 1.0000000000 D 2 1.00 350.76509000 0.27710403850 144.05756800 0.96083992000 D 1 1.00 61.338769000 1.0000000000 D 1 1.00 27.005945300 1.0000000000 D 1 1.00 12.257912100 1.0000000000 D 1 1.00 5.7171227000 1.0000000000 D 1 1.00 2.7301298000 1.0000000000 D 1 1.00 1.3297033000 1.0000000000 D 1 1.00 0.65782010000 1.0000000000 D 1 1.00 0.32913100000 1.0000000000 D 1 1.00 0.16580690000 1.0000000000 D 1 1.00 0.83720500000E-01 1.0000000000 F 2 1.00 100.29027630 0.27572359710 35.476343100 0.96123696250 F 1 1.00 15.087961200 1.0000000000 F 1 1.00 6.7782475000 1.0000000000 F 1 1.00 3.2296397000 1.0000000000 F 1 1.00 1.5180096000 1.0000000000 F 1 1.00 0.66572650000 1.0000000000 F 1 1.00 0.36805350000 1.0000000000 F 1 1.00 0.18512240000 1.0000000000 F 1 1.00 0.95352300000E-01 1.0000000000 G 3 1.00 36.770795100 0.75554041900E-01 15.236872700 0.32125415810 6.6534023000 0.69824763400 G 1 1.00 3.0321668000 0.63524608950 G 1 1.00 1.4263419000 1.0000000000 G 1 1.00 0.68417190000 1.0000000000 G 1 1.00 0.33034490000 1.0000000000 H 1 1.00 6.6485094388 1.0000000000 H 1 1.00 2.2860039774 1.0000000000 H 1 1.00 0.78601290000 1.0000000000 I 1 1.00 3.8985278017 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mn 0 S 4 1.00 9788.4866108 0.13660023300 4008.7557696 0.16334008080 1707.3467639 0.52938590560 755.53022200 0.82122527810 S 1 1.00 346.99674370 1.0000000000 S 1 1.00 165.19176370 1.0000000000 S 1 1.00 81.395927300 1.0000000000 S 1 1.00 41.442134000 1.0000000000 S 1 1.00 21.761540900 1.0000000000 S 1 1.00 11.760767100 1.0000000000 S 1 1.00 6.5264617000 1.0000000000 S 1 1.00 3.7095620000 1.0000000000 S 1 1.00 2.1537198000 1.0000000000 S 1 1.00 1.2735462000 1.0000000000 S 1 1.00 0.76464930000 1.0000000000 S 1 1.00 0.46465560000 1.0000000000 S 1 1.00 0.28481860000 1.0000000000 S 1 1.00 0.17550210000 1.0000000000 S 1 1.00 0.10833220000 1.0000000000 P 2 1.00 1463.0145205 0.39413987870 602.83382780 0.91905046440 P 1 1.00 255.91596090 1.0000000000 P 1 1.00 111.72974550 1.0000000000 P 1 1.00 50.067349400 1.0000000000 P 1 1.00 22.978402400 1.0000000000 P 1 1.00 10.775912200 1.0000000000 P 1 1.00 5.1508015000 1.0000000000 P 1 1.00 2.5028391000 1.0000000000 P 1 1.00 1.2328755000 1.0000000000 P 1 1.00 0.61386510000 1.0000000000 P 1 1.00 0.30802890000 1.0000000000 P 1 1.00 0.15528930000 1.0000000000 P 1 1.00 0.78409900000E-01 1.0000000000 D 2 1.00 369.60918890 0.27884257680 151.25024570 0.96033682500 D 1 1.00 64.206540500 1.0000000000 D 1 1.00 28.198648800 1.0000000000 D 1 1.00 12.774280500 1.0000000000 D 1 1.00 5.9491702000 1.0000000000 D 1 1.00 2.8379600000 1.0000000000 D 1 1.00 1.3812747000 1.0000000000 D 1 1.00 0.68306550000 1.0000000000 D 1 1.00 0.34170200000 1.0000000000 D 1 1.00 0.17213230000 1.0000000000 D 1 1.00 0.86914400000E-01 1.0000000000 F 2 1.00 106.38625990 0.28225855800 37.807641300 0.95933836910 F 1 1.00 16.171535700 1.0000000000 F 1 1.00 7.2306715000 1.0000000000 F 1 1.00 3.4170401000 1.0000000000 F 1 1.00 1.6045253000 1.0000000000 F 1 1.00 0.70733480000 1.0000000000 F 1 1.00 0.38576340000 1.0000000000 F 1 1.00 0.19398950000 1.0000000000 F 1 1.00 0.99919500000E-01 1.0000000000 G 3 1.00 42.507457800 0.81593185200E-01 17.173096300 0.33277631560 7.7297774000 0.68855138800 G 1 1.00 3.6090220000 0.63913962640 G 1 1.00 1.7234279000 1.0000000000 G 1 1.00 0.87056730000 1.0000000000 G 1 1.00 0.43931090000 1.0000000000 H 1 1.00 8.0012528796 1.0000000000 H 1 1.00 2.6007191764 1.0000000000 H 1 1.00 0.84734477000 1.0000000000 I 1 1.00 4.5603442468 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Fe 0 S 4 1.00 10075.767577 0.14076595210 4123.8141279 0.16775467190 1755.2510410 0.53356871690 776.24444640 0.81691354570 S 1 1.00 356.28896950 1.0000000000 S 1 1.00 169.51058970 1.0000000000 S 1 1.00 83.472560000 1.0000000000 S 1 1.00 42.473388400 1.0000000000 S 1 1.00 22.289446200 1.0000000000 S 1 1.00 12.038743900 1.0000000000 S 1 1.00 6.6766745000 1.0000000000 S 1 1.00 3.7926508000 1.0000000000 S 1 1.00 2.2006353000 1.0000000000 S 1 1.00 1.3005078000 1.0000000000 S 1 1.00 0.78037000000 1.0000000000 S 1 1.00 0.47392540000 1.0000000000 S 1 1.00 0.29032740000 1.0000000000 S 1 1.00 0.17878990000 1.0000000000 S 1 1.00 0.11029600000 1.0000000000 P 2 1.00 1528.7316082 0.39391543740 626.35127810 0.91914668480 P 1 1.00 264.59724050 1.0000000000 P 1 1.00 115.03862010 1.0000000000 P 1 1.00 51.371419200 1.0000000000 P 1 1.00 23.510732100 1.0000000000 P 1 1.00 11.001328600 1.0000000000 P 1 1.00 5.2498923000 1.0000000000 P 1 1.00 2.5480226000 1.0000000000 P 1 1.00 1.2541853000 1.0000000000 P 1 1.00 0.62420750000 1.0000000000 P 1 1.00 0.31315830000 1.0000000000 P 1 1.00 0.15786760000 1.0000000000 P 1 1.00 0.79711800000E-01 1.0000000000 D 2 1.00 385.99226310 0.27990362280 156.99926800 0.96002810480 D 1 1.00 66.308046700 1.0000000000 D 1 1.00 29.000408700 1.0000000000 D 1 1.00 13.094271400 1.0000000000 D 1 1.00 6.0830315000 1.0000000000 D 1 1.00 2.8966803000 1.0000000000 D 1 1.00 1.4082242000 1.0000000000 D 1 1.00 0.69593210000 1.0000000000 D 1 1.00 0.34803490000 1.0000000000 D 1 1.00 0.17530930000 1.0000000000 D 1 1.00 0.88518600000E-01 1.0000000000 F 2 1.00 112.41100300 0.28889166410 40.062476500 0.95736179500 F 1 1.00 17.195275900 1.0000000000 F 1 1.00 7.6948910000 1.0000000000 F 1 1.00 3.6191544000 1.0000000000 F 1 1.00 1.6841143000 1.0000000000 F 1 1.00 0.74224540000 1.0000000000 F 1 1.00 0.39759780000 1.0000000000 F 1 1.00 0.19990660000 1.0000000000 F 1 1.00 0.10297590000 1.0000000000 G 3 1.00 46.935837700 0.87702944600E-01 19.023965700 0.34588764800 8.5803671000 0.70400378750 G 1 1.00 4.0100647000 0.61404282880 G 1 1.00 1.9343461000 1.0000000000 G 1 1.00 0.96704210000 1.0000000000 G 1 1.00 0.49258230000 1.0000000000 H 1 1.00 9.3539962852 1.0000000000 H 1 1.00 2.9154343657 1.0000000000 H 1 1.00 0.90867660000 1.0000000000 I 1 1.00 5.2221606857 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Co 0 S 4 1.00 10681.945622 0.13552329820 4311.8060438 0.17551538050 1811.9989277 0.53427667190 792.05259070 0.81570596710 S 1 1.00 359.73086030 1.0000000000 S 1 1.00 169.54159720 1.0000000000 S 1 1.00 82.795918500 1.0000000000 S 1 1.00 41.825610800 1.0000000000 S 1 1.00 21.814586300 1.0000000000 S 1 1.00 11.721831700 1.0000000000 S 1 1.00 6.4738351000 1.0000000000 S 1 1.00 3.6654054000 1.0000000000 S 1 1.00 2.1215801000 1.0000000000 S 1 1.00 1.2516094000 1.0000000000 S 1 1.00 0.75017970000 1.0000000000 S 1 1.00 0.45529730000 1.0000000000 S 1 1.00 0.27883520000 1.0000000000 S 1 1.00 0.17170030000 1.0000000000 S 1 1.00 0.10592240000 1.0000000000 P 2 1.00 1557.7963751 0.39243862140 630.15607020 0.91977819520 P 1 1.00 263.27137260 1.0000000000 P 1 1.00 113.38767640 1.0000000000 P 1 1.00 50.238102000 1.0000000000 P 1 1.00 22.846201700 1.0000000000 P 1 1.00 10.637216400 1.0000000000 P 1 1.00 5.0571995000 1.0000000000 P 1 1.00 2.4480253000 1.0000000000 P 1 1.00 1.2028999000 1.0000000000 P 1 1.00 0.59809880000 1.0000000000 P 1 1.00 0.29992870000 1.0000000000 P 1 1.00 0.15118180000 1.0000000000 P 1 1.00 0.76335900000E-01 1.0000000000 D 2 1.00 392.17544220 0.28142678680 158.05977040 0.95958270290 D 1 1.00 66.244486300 1.0000000000 D 1 1.00 28.791345800 1.0000000000 D 1 1.00 12.935822500 1.0000000000 D 1 1.00 5.9871856000 1.0000000000 D 1 1.00 2.8436179000 1.0000000000 D 1 1.00 1.3801307000 1.0000000000 D 1 1.00 0.68143440000 1.0000000000 D 1 1.00 0.34066860000 1.0000000000 D 1 1.00 0.17159930000 1.0000000000 D 1 1.00 0.86655500000E-01 1.0000000000 F 2 1.00 117.41445380 0.29955181600 41.781685800 0.95408003310 F 1 1.00 17.978471400 1.0000000000 F 1 1.00 7.9363928000 1.0000000000 F 1 1.00 3.6932116000 1.0000000000 F 1 1.00 1.6914194000 1.0000000000 F 1 1.00 0.72996190000 1.0000000000 F 1 1.00 0.38917750000 1.0000000000 F 1 1.00 0.19299360000 1.0000000000 F 1 1.00 0.98037900000E-01 1.0000000000 G 3 1.00 44.977435600 0.12680357770 18.760541600 0.47555476860 8.0865939000 0.87049900330 G 1 1.00 3.5786396000 1.0000000000 G 1 1.00 1.6144489000 1.0000000000 G 1 1.00 0.73692160000 1.0000000000 G 1 1.00 0.33769800000 1.0000000000 H 1 1.00 9.3259890859 1.0000000000 H 1 1.00 2.8245402122 1.0000000000 H 1 1.00 0.85546180000 1.0000000000 I 1 1.00 5.1324098815 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ni 0 S 4 1.00 12568.452328 0.12515013080 5031.5531517 0.17092277490 2098.4934844 0.51805781970 910.98513100 0.82869713720 S 1 1.00 411.19404270 1.0000000000 S 1 1.00 192.73602100 1.0000000000 S 1 1.00 93.673677200 1.0000000000 S 1 1.00 47.127397300 1.0000000000 S 1 1.00 24.495927800 1.0000000000 S 1 1.00 13.126245700 1.0000000000 S 1 1.00 7.2339005000 1.0000000000 S 1 1.00 4.0892890000 1.0000000000 S 1 1.00 2.3644300000 1.0000000000 S 1 1.00 1.3940447000 1.0000000000 S 1 1.00 0.83537850000 1.0000000000 S 1 1.00 0.50705910000 1.0000000000 S 1 1.00 0.31063870000 1.0000000000 S 1 1.00 0.19137440000 1.0000000000 S 1 1.00 0.11812050000 1.0000000000 P 2 1.00 1651.5234335 0.39749632470 673.15399300 0.91760376630 P 1 1.00 283.09073860 1.0000000000 P 1 1.00 122.60824210 1.0000000000 P 1 1.00 54.577349600 1.0000000000 P 1 1.00 24.913518100 1.0000000000 P 1 1.00 11.634173100 1.0000000000 P 1 1.00 5.5434784000 1.0000000000 P 1 1.00 2.6876339000 1.0000000000 P 1 1.00 1.3219852000 1.0000000000 P 1 1.00 0.65769130000 1.0000000000 P 1 1.00 0.32989830000 1.0000000000 P 1 1.00 0.16629910000 1.0000000000 P 1 1.00 0.83969000000E-01 1.0000000000 D 2 1.00 417.59552060 0.28338189590 168.75330100 0.95900714340 D 1 1.00 70.883582100 1.0000000000 D 1 1.00 30.863071400 1.0000000000 D 1 1.00 13.886051200 1.0000000000 D 1 1.00 6.4336096000 1.0000000000 D 1 1.00 3.0577866000 1.0000000000 D 1 1.00 1.4846949000 1.0000000000 D 1 1.00 0.73320040000 1.0000000000 D 1 1.00 0.36655520000 1.0000000000 D 1 1.00 0.18462330000 1.0000000000 D 1 1.00 0.93221500000E-01 1.0000000000 F 2 1.00 132.27406500 0.29045405150 47.418487200 0.95688894020 F 1 1.00 20.435010900 1.0000000000 F 1 1.00 9.1185153000 1.0000000000 F 1 1.00 4.2551704000 1.0000000000 F 1 1.00 1.9454244000 1.0000000000 F 1 1.00 0.85902690000 1.0000000000 F 1 1.00 0.44647560000 1.0000000000 F 1 1.00 0.22041730000 1.0000000000 F 1 1.00 0.11143380000 1.0000000000 G 3 1.00 55.100511900 0.10697581900 21.336895200 0.41915892300 9.5934350000 0.69684773090 G 1 1.00 4.4292164000 0.57207098450 G 1 1.00 2.0409024000 1.0000000000 G 1 1.00 0.98787700000 1.0000000000 G 1 1.00 0.47654720000 1.0000000000 H 1 1.00 11.449128764 1.0000000000 H 1 1.00 3.4665509924 1.0000000000 H 1 1.00 1.0495974000 1.0000000000 I 1 1.00 6.2999197358 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cu 0 S 4 1.00 13154.773788 0.12483602180 5234.9469050 0.17466952170 2171.2439054 0.52085031890 937.75342990 0.82620909650 S 1 1.00 421.29720250 1.0000000000 S 1 1.00 196.63377300 1.0000000000 S 1 1.00 95.203923000 1.0000000000 S 1 1.00 47.735237700 1.0000000000 S 1 1.00 24.738302000 1.0000000000 S 1 1.00 13.222158000 1.0000000000 S 1 1.00 7.2708750000 1.0000000000 S 1 1.00 4.1026961000 1.0000000000 S 1 1.00 2.3686256000 1.0000000000 S 1 1.00 1.3948246000 1.0000000000 S 1 1.00 0.83503510000 1.0000000000 S 1 1.00 0.50645760000 1.0000000000 S 1 1.00 0.31007380000 1.0000000000 S 1 1.00 0.19092190000 1.0000000000 S 1 1.00 0.11778020000 1.0000000000 P 2 1.00 1699.9508358 0.39833009820 688.60457270 0.91724213430 P 1 1.00 288.03329660 1.0000000000 P 1 1.00 124.17826200 1.0000000000 P 1 1.00 55.065566300 1.0000000000 P 1 1.00 25.058705500 1.0000000000 P 1 1.00 11.673631800 1.0000000000 P 1 1.00 5.5521750000 1.0000000000 P 1 1.00 2.6883929000 1.0000000000 P 1 1.00 1.3212553000 1.0000000000 P 1 1.00 0.65701600000 1.0000000000 P 1 1.00 0.32948950000 1.0000000000 P 1 1.00 0.16608410000 1.0000000000 P 1 1.00 0.83860500000E-01 1.0000000000 D 2 1.00 472.33551230 0.28338189590 155.38595120 0.95900714340 D 1 1.00 64.925930900 1.0000000000 D 1 1.00 29.881915100 1.0000000000 D 1 1.00 14.804201500 1.0000000000 D 1 1.00 6.4439904000 1.0000000000 D 1 1.00 3.0570706000 1.0000000000 D 1 1.00 1.4825524000 1.0000000000 D 1 1.00 0.73163360000 1.0000000000 D 1 1.00 0.36565620000 1.0000000000 D 1 1.00 0.18415490000 1.0000000000 D 1 1.00 0.92984300000E-01 1.0000000000 F 2 1.00 139.11186630 0.29681149600 49.807887700 0.95493608990 F 1 1.00 21.434763900 1.0000000000 F 1 1.00 9.4252553000 1.0000000000 F 1 1.00 4.3346328000 1.0000000000 F 1 1.00 1.9439700000 1.0000000000 F 1 1.00 0.87198350000 1.0000000000 F 1 1.00 0.45251650000 1.0000000000 F 1 1.00 0.22225260000 1.0000000000 F 1 1.00 0.11179000000 1.0000000000 G 3 1.00 58.046159500 0.10697581900 24.533711400 0.41915892300 10.736122100 0.69684773090 G 1 1.00 4.8310946000 1.0000000000 G 1 1.00 2.2187485000 1.0000000000 G 1 1.00 1.0317571000 1.0000000000 G 1 1.00 0.48179710000 1.0000000000 H 1 1.00 7.4301842578 1.0000000000 H 1 1.00 2.6524453098 1.0000000000 H 1 1.00 0.94687640000 1.0000000000 I 1 1.00 4.4393870506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Zn 0 S 4 1.00 13633.685831 0.12135297150 5322.9270430 0.18178498540 2169.1328768 0.52752149860 921.82771570 0.82094381290 S 1 1.00 408.11919630 1.0000000000 S 1 1.00 187.99777220 1.0000000000 S 1 1.00 89.971293900 1.0000000000 S 1 1.00 44.657502500 1.0000000000 S 1 1.00 22.944008100 1.0000000000 S 1 1.00 12.174800500 1.0000000000 S 1 1.00 6.6556733000 1.0000000000 S 1 1.00 3.7382364000 1.0000000000 S 1 1.00 2.1507187000 1.0000000000 S 1 1.00 1.2633873000 1.0000000000 S 1 1.00 0.75513570000 1.0000000000 S 1 1.00 0.45757910000 1.0000000000 S 1 1.00 0.28003350000 1.0000000000 S 1 1.00 0.17240730000 1.0000000000 S 1 1.00 0.10635860000 1.0000000000 P 2 1.00 1755.8281517 0.39008540930 694.02439470 0.92077867780 P 1 1.00 284.19283410 1.0000000000 P 1 1.00 120.32411410 1.0000000000 P 1 1.00 52.558510200 1.0000000000 P 1 1.00 23.628000400 1.0000000000 P 1 1.00 10.902879900 1.0000000000 P 1 1.00 5.1489663000 1.0000000000 P 1 1.00 2.4808533000 1.0000000000 P 1 1.00 1.2154418000 1.0000000000 P 1 1.00 0.60338240000 1.0000000000 P 1 1.00 0.30240390000 1.0000000000 P 1 1.00 0.15243440000 1.0000000000 P 1 1.00 0.76986600000E-01 1.0000000000 D 2 1.00 459.81164380 0.28338189590 190.05553160 0.95900714340 D 1 1.00 80.720176200 1.0000000000 D 1 1.00 35.149680700 1.0000000000 D 1 1.00 15.655005800 1.0000000000 D 1 1.00 7.1130249000 1.0000000000 D 1 1.00 3.2879756000 1.0000000000 D 1 1.00 1.5417514000 1.0000000000 D 1 1.00 0.73112810000 1.0000000000 D 1 1.00 0.34954410000 1.0000000000 D 1 1.00 0.16793520000 1.0000000000 D 1 1.00 0.80815500000E-01 1.0000000000 F 2 1.00 284.50251070 0.72709762400E-01 106.70709050 0.39582957710 F 1 1.00 45.159984800 0.91544100650 F 1 1.00 20.527265400 1.0000000000 F 1 1.00 9.3305750000 1.0000000000 F 1 1.00 4.2411704000 1.0000000000 F 1 1.00 1.8535901000 1.0000000000 F 1 1.00 0.82538840000 1.0000000000 F 1 1.00 0.37517650000 1.0000000000 F 1 1.00 0.65496800000E-01 1.0000000000 G 3 1.00 63.677919600 0.10697581900 26.741171300 0.41915892300 11.706523100 0.69684773090 G 1 1.00 5.2997701000 1.0000000000 G 1 1.00 2.4592898000 1.0000000000 G 1 1.00 1.1585798000 1.0000000000 G 1 1.00 0.54859560000 1.0000000000 H 1 1.00 7.6530892578 1.0000000000 H 1 1.00 2.7320183098 1.0000000000 H 1 1.00 0.97528269000 1.0000000000 I 1 1.00 4.5725686506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ga 0 S 4 1.00 15084.392895 0.14339727980 6293.1784189 0.15249165500 2720.6741623 0.53779354740 1217.8278876 0.81667717960 S 1 1.00 563.86853570 1.0000000000 S 1 1.00 269.75503360 1.0000000000 S 1 1.00 133.17188140 1.0000000000 S 1 1.00 67.746990400 1.0000000000 S 1 1.00 35.458050300 1.0000000000 S 1 1.00 19.060242700 1.0000000000 S 1 1.00 10.502685100 1.0000000000 S 1 1.00 5.9201047000 1.0000000000 S 1 1.00 3.4060080000 1.0000000000 S 1 1.00 1.9953272000 1.0000000000 S 1 1.00 1.1872425000 1.0000000000 S 1 1.00 0.71560340000 1.0000000000 S 1 1.00 0.43573000000 1.0000000000 S 1 1.00 0.26726470000 1.0000000000 S 1 1.00 0.16465870000 1.0000000000 S 1 1.00 0.10159420000 1.0000000000 P 2 1.00 1858.1588882 0.38307038560 720.06939540 0.92371915630 P 1 1.00 289.80216120 1.0000000000 P 1 1.00 120.89235050 1.0000000000 P 1 1.00 52.153186900 1.0000000000 P 1 1.00 23.208178600 1.0000000000 P 1 1.00 10.623103000 1.0000000000 P 1 1.00 4.9861507000 1.0000000000 P 1 1.00 2.3917971000 1.0000000000 P 1 1.00 1.1683332000 1.0000000000 P 1 1.00 0.57895010000 1.0000000000 P 1 1.00 0.28988280000 1.0000000000 P 1 1.00 0.14605970000 1.0000000000 P 1 1.00 0.73748200000E-01 1.0000000000 D 2 1.00 626.05947320 0.28630709810 266.05991910 0.95813790530 D 1 1.00 116.26815880 1.0000000000 D 1 1.00 52.144046500 1.0000000000 D 1 1.00 23.948561400 1.0000000000 D 1 1.00 11.237719000 1.0000000000 D 1 1.00 5.3743123000 1.0000000000 D 1 1.00 2.6125789000 1.0000000000 D 1 1.00 1.2874019000 1.0000000000 D 1 1.00 0.64121310000 1.0000000000 D 1 1.00 0.32183850000 1.0000000000 D 1 1.00 0.16229110000 1.0000000000 D 1 1.00 0.81964700000E-01 1.0000000000 F 2 1.00 293.62891890 0.18177877790 108.27822690 0.98333945100 F 1 1.00 45.687331000 1.0000000000 F 1 1.00 20.766968200 1.0000000000 F 1 1.00 9.4395308000 1.0000000000 F 1 1.00 4.2906957000 1.0000000000 F 1 1.00 1.8661215000 1.0000000000 F 1 1.00 0.84761480000 1.0000000000 F 1 1.00 0.38527950000 1.0000000000 F 1 1.00 0.60287900000E-01 1.0000000000 G 2 1.00 74.881344200 0.22412126140 31.932708500 0.97456126550 G 1 1.00 14.201305200 1.0000000000 G 1 1.00 6.5335420000 1.0000000000 G 1 1.00 3.0817932000 1.0000000000 G 1 1.00 1.4760161000 1.0000000000 G 1 1.00 0.71057890000 1.0000000000 H 1 1.00 9.3870333000 1.0000000000 H 1 1.00 3.1290111000 1.0000000000 H 1 1.00 1.0430037000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ge 0 S 4 1.00 16034.583407 0.14440644530 6706.0420415 0.15204538110 2905.3506754 0.53794351530 1302.8414702 0.81648377510 S 1 1.00 604.12132590 1.0000000000 S 1 1.00 289.34341170 1.0000000000 S 1 1.00 142.95932520 1.0000000000 S 1 1.00 72.762277100 1.0000000000 S 1 1.00 38.090031800 1.0000000000 S 1 1.00 20.472639600 1.0000000000 S 1 1.00 11.276379500 1.0000000000 S 1 1.00 6.3519255000 1.0000000000 S 1 1.00 3.6510716000 1.0000000000 S 1 1.00 2.1364376000 1.0000000000 S 1 1.00 1.2694976000 1.0000000000 S 1 1.00 0.76402850000 1.0000000000 S 1 1.00 0.46445360000 1.0000000000 S 1 1.00 0.28438900000 1.0000000000 S 1 1.00 0.17489480000 1.0000000000 S 1 1.00 0.10771450000 1.0000000000 P 2 1.00 2729.8036551 0.16277058470 1180.1471294 0.35951671430 P 1 1.00 522.19427510 0.91883266640 P 1 1.00 236.12998610 1.0000000000 P 1 1.00 108.93706240 1.0000000000 P 1 1.00 51.184683800 1.0000000000 P 1 1.00 24.447404000 1.0000000000 P 1 1.00 11.846756700 1.0000000000 P 1 1.00 5.8122820000 1.0000000000 P 1 1.00 2.8810197000 1.0000000000 P 1 1.00 1.4395957000 1.0000000000 P 1 1.00 0.72351650000 1.0000000000 P 1 1.00 0.36489810000 1.0000000000 P 1 1.00 0.18424720000 1.0000000000 D 2 1.00 658.86055710 0.28702693310 279.21347680 0.95792251240 D 1 1.00 121.72490050 1.0000000000 D 1 1.00 54.482822200 1.0000000000 D 1 1.00 24.982431300 1.0000000000 D 1 1.00 11.708074200 1.0000000000 D 1 1.00 5.5939567000 1.0000000000 D 1 1.00 2.7175312000 1.0000000000 D 1 1.00 1.3385340000 1.0000000000 D 1 1.00 0.66651270000 1.0000000000 D 1 1.00 0.33449810000 1.0000000000 D 1 1.00 0.16866900000 1.0000000000 D 1 1.00 0.85185300000E-01 1.0000000000 F 2 1.00 337.88149020 0.65364934000E-01 142.90659740 0.33095492310 F 1 1.00 62.892148200 0.94137997870 F 1 1.00 28.587339500 1.0000000000 F 1 1.00 13.124187300 1.0000000000 F 1 1.00 5.9655395000 1.0000000000 F 1 1.00 2.6345387000 1.0000000000 F 1 1.00 1.1331344000 1.0000000000 F 1 1.00 0.56024970000 1.0000000000 F 1 1.00 0.25465900000 1.0000000000 G 2 1.00 77.889874000 0.22982148260 33.233503700 0.97323280160 G 1 1.00 14.664659400 1.0000000000 G 1 1.00 6.6477295000 1.0000000000 G 1 1.00 3.0735002000 1.0000000000 G 1 1.00 1.4381707000 1.0000000000 G 1 1.00 0.67567950000 1.0000000000 H 1 1.00 9.3945258000 1.0000000000 H 1 1.00 3.1315082000 1.0000000000 H 1 1.00 1.0438362000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** As 0 S 4 1.00 16166.206311 0.14631580410 7549.9401970 0.53595290100E-01 3621.1930419 0.41183298420 1782.2195879 0.47289940380 S 1 1.00 899.21410950 0.76320310360 S 1 1.00 464.63275250 1.0000000000 S 1 1.00 245.59219890 1.0000000000 S 1 1.00 132.63283580 1.0000000000 S 1 1.00 73.089252400 1.0000000000 S 1 1.00 41.040933300 1.0000000000 S 1 1.00 23.447656500 1.0000000000 S 1 1.00 13.608832800 1.0000000000 S 1 1.00 8.0106486000 1.0000000000 S 1 1.00 4.7741266000 1.0000000000 S 1 1.00 2.8755746000 1.0000000000 S 1 1.00 1.7472671000 1.0000000000 S 1 1.00 1.0689953000 1.0000000000 S 1 1.00 0.65725630000 1.0000000000 S 1 1.00 0.40530720000 1.0000000000 S 1 1.00 0.25018710000 1.0000000000 P 2 1.00 2866.0997513 0.16254516450 1234.1755180 0.36166434820 P 1 1.00 544.24440800 0.91802939420 P 1 1.00 245.39382890 1.0000000000 P 1 1.00 112.94198450 1.0000000000 P 1 1.00 52.964946500 1.0000000000 P 1 1.00 25.260048200 1.0000000000 P 1 1.00 12.226959500 1.0000000000 P 1 1.00 5.9941338000 1.0000000000 P 1 1.00 2.9696591000 1.0000000000 P 1 1.00 1.4834623000 1.0000000000 P 1 1.00 0.74546760000 1.0000000000 P 1 1.00 0.37595680000 1.0000000000 P 1 1.00 0.18983100000 1.0000000000 D 2 1.00 689.49304890 0.28877268180 291.75648820 0.95739769070 D 1 1.00 127.03089860 1.0000000000 D 1 1.00 56.797475600 1.0000000000 D 1 1.00 26.021470300 1.0000000000 D 1 1.00 12.186859100 1.0000000000 D 1 1.00 5.8198022000 1.0000000000 D 1 1.00 2.8262531000 1.0000000000 D 1 1.00 1.3917709000 1.0000000000 D 1 1.00 0.69293430000 1.0000000000 D 1 1.00 0.34773960000 1.0000000000 D 1 1.00 0.17534450000 1.0000000000 D 1 1.00 0.88557200000E-01 1.0000000000 F 2 1.00 255.53724480 0.27356107270 113.01203850 0.96185463530 F 1 1.00 51.438740200 1.0000000000 F 1 1.00 24.020590200 1.0000000000 F 1 1.00 11.468873200 1.0000000000 F 1 1.00 5.5784122000 1.0000000000 F 1 1.00 2.7533956000 1.0000000000 F 1 1.00 1.3735143000 1.0000000000 F 1 1.00 0.68958100000 1.0000000000 F 1 1.00 0.34695300000 1.0000000000 G 2 1.00 99.653849300 0.19204238500 37.442909700 0.98138663250 G 1 1.00 16.233159100 1.0000000000 G 1 1.00 7.3807274000 1.0000000000 G 1 1.00 3.4534966000 1.0000000000 G 1 1.00 1.5864066000 1.0000000000 G 1 1.00 0.64556570000 1.0000000000 H 1 1.00 9.6994863000 1.0000000000 H 1 1.00 3.2331621100 1.0000000000 H 1 1.00 1.0777207000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Se 0 S 4 1.00 16815.984018 0.15026093310 7876.3343642 0.51528326100E-01 3787.8461342 0.41831261320 1868.7712507 0.47254509560 S 1 1.00 944.94788730 0.75926423190 S 1 1.00 489.21729790 1.0000000000 S 1 1.00 259.03220620 1.0000000000 S 1 1.00 140.10082300 1.0000000000 S 1 1.00 77.303788900 1.0000000000 S 1 1.00 43.454427700 1.0000000000 S 1 1.00 24.848672100 1.0000000000 S 1 1.00 14.432287600 1.0000000000 S 1 1.00 8.5000817000 1.0000000000 S 1 1.00 5.0679077000 1.0000000000 S 1 1.00 3.0534111000 1.0000000000 S 1 1.00 1.8556719000 1.0000000000 S 1 1.00 1.1354388000 1.0000000000 S 1 1.00 0.69814120000 1.0000000000 S 1 1.00 0.43052460000 1.0000000000 S 1 1.00 0.26575320000 1.0000000000 P 2 1.00 2975.3156289 0.16500430840 1282.6080248 0.36411930490 P 1 1.00 566.13493430 0.91661917390 P 1 1.00 255.46720990 1.0000000000 P 1 1.00 117.65560650 1.0000000000 P 1 1.00 55.204659200 1.0000000000 P 1 1.00 26.339069600 1.0000000000 P 1 1.00 12.753172700 1.0000000000 P 1 1.00 6.2534560000 1.0000000000 P 1 1.00 3.0985677000 1.0000000000 P 1 1.00 1.5479800000 1.0000000000 P 1 1.00 0.77791660000 1.0000000000 P 1 1.00 0.39232500000 1.0000000000 P 1 1.00 0.19809580000 1.0000000000 D 2 1.00 866.57283680 0.21373884750 311.48704580 0.97689083580 D 1 1.00 132.03531990 1.0000000000 D 1 1.00 60.209780500 1.0000000000 D 1 1.00 27.691545600 1.0000000000 D 1 1.00 12.405927900 1.0000000000 D 1 1.00 6.1052246000 1.0000000000 D 1 1.00 2.9644177000 1.0000000000 D 1 1.00 1.4596026000 1.0000000000 D 1 1.00 0.72660830000 1.0000000000 D 1 1.00 0.36459100000 1.0000000000 D 1 1.00 0.18381830000 1.0000000000 D 1 1.00 0.92825200000E-01 1.0000000000 F 2 1.00 271.85445940 0.27739752740 121.69636500 0.96075522990 F 1 1.00 55.785745300 1.0000000000 F 1 1.00 26.115694200 1.0000000000 F 1 1.00 12.449745600 1.0000000000 F 1 1.00 6.0252518000 1.0000000000 F 1 1.00 2.9509252000 1.0000000000 F 1 1.00 1.4577091000 1.0000000000 F 1 1.00 0.72383030000 1.0000000000 F 1 1.00 0.36004470000 1.0000000000 G 2 1.00 100.57878020 0.20006795080 38.140177200 0.97978202430 G 1 1.00 16.554291500 1.0000000000 G 1 1.00 7.4302135000 1.0000000000 G 1 1.00 3.3447284000 1.0000000000 G 1 1.00 1.3351146000 1.0000000000 G 1 1.00 0.61448600000 1.0000000000 H 1 1.00 9.6679431000 1.0000000000 H 1 1.00 3.2226477000 1.0000000000 H 1 1.00 1.0742159000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Br 0 S 4 1.00 18095.306651 0.14506290520 8408.8418054 0.57914268600E-01 4014.7685139 0.41229943020 1967.7342548 0.48231698540 S 1 1.00 989.10621810 0.75695587490 S 1 1.00 509.37696250 1.0000000000 S 1 1.00 268.45069660 1.0000000000 S 1 1.00 144.60619430 1.0000000000 S 1 1.00 79.512228000 1.0000000000 S 1 1.00 44.564895700 1.0000000000 S 1 1.00 25.422121000 1.0000000000 S 1 1.00 14.736715700 1.0000000000 S 1 1.00 8.6663048000 1.0000000000 S 1 1.00 5.1612221000 1.0000000000 S 1 1.00 3.1071865000 1.0000000000 S 1 1.00 1.8873939000 1.0000000000 S 1 1.00 1.1545163000 1.0000000000 S 1 1.00 0.70978000000 1.0000000000 S 1 1.00 0.43768780000 1.0000000000 S 1 1.00 0.27017490000 1.0000000000 P 2 1.00 3076.1003663 0.16516913640 1316.0389161 0.36872103550 P 1 1.00 577.11225560 0.91474802780 P 1 1.00 258.98790940 1.0000000000 P 1 1.00 118.73403350 1.0000000000 P 1 1.00 55.506313200 1.0000000000 P 1 1.00 26.407304600 1.0000000000 P 1 1.00 12.758945400 1.0000000000 P 1 1.00 6.2468981000 1.0000000000 P 1 1.00 3.0923127000 1.0000000000 P 1 1.00 1.5440040000 1.0000000000 P 1 1.00 0.77572730000 1.0000000000 P 1 1.00 0.39119680000 1.0000000000 P 1 1.00 0.19752610000 1.0000000000 D 2 1.00 826.57090330 0.26185277420 298.35450060 0.96510783060 D 1 1.00 133.24663470 1.0000000000 D 1 1.00 63.670862400 1.0000000000 D 1 1.00 29.183414800 1.0000000000 D 1 1.00 13.061101800 1.0000000000 D 1 1.00 6.4290003000 1.0000000000 D 1 1.00 3.1059673000 1.0000000000 D 1 1.00 1.5194996000 1.0000000000 D 1 1.00 0.75074290000 1.0000000000 D 1 1.00 0.37356830000 1.0000000000 D 1 1.00 0.18668630000 1.0000000000 D 1 1.00 0.93428100000E-01 1.0000000000 F 2 1.00 313.25257010 0.22693818380 120.08071100 0.97390916450 F 1 1.00 55.096696300 1.0000000000 F 1 1.00 27.041381900 1.0000000000 F 1 1.00 13.017646500 1.0000000000 F 1 1.00 6.2809991000 1.0000000000 F 1 1.00 2.8802464000 1.0000000000 F 1 1.00 1.3853710000 1.0000000000 F 1 1.00 0.73729230000 1.0000000000 F 1 1.00 0.36492270000 1.0000000000 G 2 1.00 112.13741210 0.19755964640 42.959550200 0.98029086810 G 1 1.00 18.858800200 1.0000000000 G 1 1.00 8.5794370000 1.0000000000 G 1 1.00 3.9274925000 1.0000000000 G 1 1.00 1.6240220000 1.0000000000 G 1 1.00 0.76155100000 1.0000000000 H 1 1.00 9.4347027000 1.0000000000 H 1 1.00 3.1449009000 1.0000000000 H 1 1.00 1.0483003000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Kr 0 S 4 1.00 20628.649582 0.14506290520 9586.0796582 0.57914268600E-01 4576.8361058 0.41229943020 2243.2170505 0.48231698540 S 1 1.00 1127.5810886 0.75695587490 S 1 1.00 580.68973725 1.0000000000 S 1 1.00 306.03379412 1.0000000000 S 1 1.00 164.85106150 1.0000000000 S 1 1.00 90.643939920 1.0000000000 S 1 1.00 50.803981098 1.0000000000 S 1 1.00 28.981217940 1.0000000000 S 1 1.00 16.799855898 1.0000000000 S 1 1.00 9.8795874720 1.0000000000 S 1 1.00 5.8837931940 1.0000000000 S 1 1.00 3.5421926100 1.0000000000 S 1 1.00 2.1516290460 1.0000000000 S 1 1.00 1.3161485820 1.0000000000 S 1 1.00 0.80914920000 1.0000000000 S 1 1.00 0.49896409200 1.0000000000 S 1 1.00 0.30799938600 1.0000000000 P 2 1.00 3506.7544176 0.16516913640 1500.2843644 0.36872103550 P 1 1.00 657.90797138 0.91474802780 P 1 1.00 295.24621672 1.0000000000 P 1 1.00 135.35679819 1.0000000000 P 1 1.00 63.277197048 1.0000000000 P 1 1.00 30.104327244 1.0000000000 P 1 1.00 14.545197756 1.0000000000 P 1 1.00 7.1214638340 1.0000000000 P 1 1.00 3.5252364780 1.0000000000 P 1 1.00 1.7601645600 1.0000000000 P 1 1.00 0.88432912200 1.0000000000 P 1 1.00 0.44596435200 1.0000000000 P 1 1.00 0.22517975400 1.0000000000 D 2 1.00 942.29082976 0.26185277420 340.12413068 0.96510783060 D 1 1.00 151.90116356 1.0000000000 D 1 1.00 72.584783136 1.0000000000 D 1 1.00 33.269092872 1.0000000000 D 1 1.00 14.889656052 1.0000000000 D 1 1.00 7.3290603420 1.0000000000 D 1 1.00 3.5408027220 1.0000000000 D 1 1.00 1.7322295440 1.0000000000 D 1 1.00 0.85584690600 1.0000000000 D 1 1.00 0.42586786200 1.0000000000 D 1 1.00 0.21282238200 1.0000000000 D 1 1.00 0.10650803400 1.0000000000 F 2 1.00 357.10792991 0.22693818380 136.89201054 0.97390916450 F 1 1.00 62.810233782 1.0000000000 F 1 1.00 30.827175366 1.0000000000 F 1 1.00 14.840117010 1.0000000000 F 1 1.00 7.1603389740 1.0000000000 F 1 1.00 3.2834808960 1.0000000000 F 1 1.00 1.5793229400 1.0000000000 F 1 1.00 0.84051322200 1.0000000000 F 1 1.00 0.41601187800 1.0000000000 G 2 1.00 127.83664979 0.19755964640 48.973887228 0.98029086810 G 1 1.00 21.499032228 1.0000000000 G 1 1.00 9.7805581800 1.0000000000 G 1 1.00 4.4773414500 1.0000000000 G 1 1.00 1.8513850800 1.0000000000 G 1 1.00 0.86816814000 1.0000000000 H 1 1.00 10.755561078 1.0000000000 H 1 1.00 3.5851870260 1.0000000000 H 1 1.00 1.1950623420 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rb 0 S 2 1.00 9.5346795000 0.12225820470 4.8140494000 -0.99249832810 S 1 1.00 2.5266538000 1.0000000000 S 1 1.00 1.3740211000 1.0000000000 S 1 1.00 0.77135760000 1.0000000000 S 1 1.00 0.44520580000 1.0000000000 S 1 1.00 0.26301080000 1.0000000000 S 1 1.00 0.15827560000 1.0000000000 S 1 1.00 0.96534000000E-01 1.0000000000 S 1 1.00 0.59358200000E-01 1.0000000000 S 1 1.00 0.36598600000E-01 1.0000000000 P 2 1.00 13.302411500 0.68175631000E-02 5.9531249000 -0.18169532550 P 1 1.00 2.7813521000 0.98333124100 P 1 1.00 1.3509777000 1.0000000000 P 1 1.00 0.67897790000 1.0000000000 P 1 1.00 0.35121430000 1.0000000000 P 1 1.00 0.18589740000 1.0000000000 P 1 1.00 0.10005750000 1.0000000000 P 1 1.00 0.54406400000E-01 1.0000000000 P 1 1.00 0.29684900000E-01 1.0000000000 D 2 1.00 6.5097165000 0.12139937060 3.1193471000 -0.99260374410 D 1 1.00 1.5396996000 1.0000000000 D 1 1.00 0.77916630000 1.0000000000 D 1 1.00 0.40219040000 1.0000000000 D 1 1.00 0.21061420000 1.0000000000 D 1 1.00 0.11126020000 1.0000000000 D 1 1.00 0.58947500000E-01 1.0000000000 F 1 1.00 0.79079850000 0.91315159890 F 1 1.00 0.31905040000 0.40762011410 F 1 1.00 0.70411300000E-01 1.0000000000 G 1 1.00 0.90732009000 1.0000000000 G 1 1.00 0.32440031000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sr 0 S 2 1.00 5.3293264000 0.82127224840 3.2886020000 -0.57053649660 S 1 1.00 2.0293587000 1.0000000000 S 1 1.00 1.2523157000 1.0000000000 S 1 1.00 0.77281460000 1.0000000000 S 1 1.00 0.47691650000 1.0000000000 S 1 1.00 0.29431600000 1.0000000000 S 1 1.00 0.18163050000 1.0000000000 S 1 1.00 0.11208990000 1.0000000000 S 1 1.00 0.69174400000E-01 1.0000000000 S 1 1.00 0.42689900000E-01 1.0000000000 P 2 1.00 13.723756100 0.18118277670 7.6217887000 -0.98344944020 P 1 1.00 4.2330144000 1.0000000000 P 1 1.00 2.3509875000 1.0000000000 P 1 1.00 1.3057423000 1.0000000000 P 1 1.00 0.72522030000 1.0000000000 P 1 1.00 0.40279730000 1.0000000000 P 1 1.00 0.22372070000 1.0000000000 P 1 1.00 0.12425890000 1.0000000000 P 1 1.00 0.69016000000E-01 1.0000000000 D 2 1.00 7.6111904000 0.11586698470 3.5334978000 -0.99326473910 D 1 1.00 1.7186455000 1.0000000000 D 1 1.00 0.86986100000 1.0000000000 D 1 1.00 0.45461860000 1.0000000000 D 1 1.00 0.24326420000 1.0000000000 D 1 1.00 0.13205880000 1.0000000000 D 1 1.00 0.72038200000E-01 1.0000000000 F 1 1.00 1.2064167000 0.78345164520 F 1 1.00 0.53935650000 0.62145274930 F 1 1.00 0.24453740000 1.0000000000 G 1 1.00 1.1921137500 1.0000000000 G 1 1.00 0.39737120000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Y 0 S 3 1.00 29.069272700 0.61894993000E-02 17.937801400 -0.50561890100E-01 11.069091500 0.27832141500 S 1 1.00 6.8306451000 -0.95802407210 S 1 1.00 4.2151955000 -0.46176320100E-01 S 1 1.00 2.6012328000 1.0000000000 S 1 1.00 1.6052605000 1.0000000000 S 1 1.00 0.99063990000 1.0000000000 S 1 1.00 0.61134940000 1.0000000000 S 1 1.00 0.37728160000 1.0000000000 S 1 1.00 0.23283260000 1.0000000000 S 1 1.00 0.14368880000 1.0000000000 S 1 1.00 0.88675200000E-01 1.0000000000 P 3 1.00 49.663355000 0.62102523000E-02 27.581345300 -0.31888912400E-01 15.318030700 0.11732808690 P 1 1.00 8.5074160000 -0.43304119700 P 1 1.00 4.7249672000 0.65511351960 P 1 1.00 2.6242516000 0.60702573930 P 1 1.00 1.4575277000 1.0000000000 P 1 1.00 0.80952830000 1.0000000000 P 1 1.00 0.44962470000 1.0000000000 P 1 1.00 0.24972990000 1.0000000000 P 1 1.00 0.13870500000 1.0000000000 P 1 1.00 0.77039600000E-01 1.0000000000 D 2 1.00 16.661479800 0.52904818700E-01 9.2533179000 -0.28805596840 D 1 1.00 5.1391386000 0.89781054470 D 1 1.00 2.8542428000 0.32887849580 D 1 1.00 1.5852510000 1.0000000000 D 1 1.00 0.88046180000 1.0000000000 D 1 1.00 0.48902060000 1.0000000000 D 1 1.00 0.27161070000 1.0000000000 D 1 1.00 0.15085800000 1.0000000000 D 1 1.00 0.83789600000E-01 1.0000000000 F 2 1.00 15.688602100 0.35030446000E-02 8.3260472000 -0.18549980600E-01 F 1 1.00 4.4187848000 0.14164133040 F 1 1.00 2.3448821000 -0.31799844550 F 1 1.00 1.1839648000 -0.85990002170 F 1 1.00 0.56879370000 -0.37286767320 F 1 1.00 0.30184780000 1.0000000000 F 1 1.00 0.15241110000 1.0000000000 F 1 1.00 0.80882200000E-01 1.0000000000 G 1 1.00 2.5096221000 0.11643007970 G 1 1.00 1.2671094000 0.48964455510 G 1 1.00 0.63977930000 0.66726907690 G 1 1.00 0.32303800000 0.54903936580 G 1 1.00 0.17143060000 1.0000000000 G 1 1.00 0.90986800000E-01 1.0000000000 H 1 1.00 1.4404342592 1.0000000000 H 1 1.00 0.42320717860 1.0000000000 H 1 1.00 0.12434050000 1.0000000000 I 1 1.00 0.70251630000 1.0000000000 I 1 1.00 0.20640299430 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Zr 0 S 3 1.00 10.140566400 0.88736807200E-01 6.2574482000 -0.63913005350 3.8613576000 0.76396240340 S 1 1.00 2.3828120000 1.0000000000 S 1 1.00 1.4704348000 1.0000000000 S 1 1.00 0.90741780000 1.0000000000 S 1 1.00 0.55998130000 1.0000000000 S 1 1.00 0.34557620000 1.0000000000 S 1 1.00 0.21326400000 1.0000000000 S 1 1.00 0.13161150000 1.0000000000 S 1 1.00 0.81221600000E-01 1.0000000000 S 1 1.00 0.50124600000E-01 1.0000000000 S 1 1.00 0.30933600000E-01 1.0000000000 P 3 1.00 51.030833600 0.13355930300E-01 28.340796600 -0.69479547800E-01 15.739812100 0.25759042160 P 1 1.00 8.7416674000 -0.96366041020 P 1 1.00 4.8550690000 1.0000000000 P 1 1.00 2.6965102000 1.0000000000 P 1 1.00 1.4976607000 1.0000000000 P 1 1.00 0.83181860000 1.0000000000 P 1 1.00 0.46200510000 1.0000000000 P 1 1.00 0.25660620000 1.0000000000 P 1 1.00 0.14252420000 1.0000000000 P 1 1.00 0.79160900000E-01 1.0000000000 D 2 1.00 17.117652700 0.37203766000E-01 9.5066635000 -0.26480042960 D 1 1.00 5.2798425000 0.94778983960 D 1 1.00 2.9323888000 -0.17375566790 D 1 1.00 1.6286534000 1.0000000000 D 1 1.00 0.90456790000 1.0000000000 D 1 1.00 0.50240950000 1.0000000000 D 1 1.00 0.27904710000 1.0000000000 D 1 1.00 0.15498830000 1.0000000000 D 1 1.00 0.86083700000E-01 1.0000000000 F 2 1.00 13.579958400 0.16395346900E-01 7.3343668000 -0.58300197000E-01 F 1 1.00 4.0210026000 -0.91815076300E-01 F 1 1.00 2.0302320000 0.70055330850 F 1 1.00 1.0775168000 0.70507257310 F 1 1.00 0.57188340000 1.0000000000 F 1 1.00 0.30348750000 1.0000000000 F 1 1.00 0.15323900000 1.0000000000 F 1 1.00 0.81321500000E-01 1.0000000000 G 1 1.00 4.0701890000 1.0000000000 G 1 1.00 1.9340867000 1.0000000000 G 1 1.00 0.92330320000 1.0000000000 G 1 1.00 0.45661780000 1.0000000000 G 1 1.00 0.23987950000 1.0000000000 G 1 1.00 0.10534020000 1.0000000000 H 1 1.00 2.2964877252 1.0000000000 H 1 1.00 1.1057649858 1.0000000000 H 1 1.00 0.53242880000 1.0000000000 I 1 1.00 0.91659021420 1.0000000000 I 1 1.00 0.44134066900 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nb 0 S 3 1.00 10.445925700 0.69295718700E-01 6.4458765000 -0.54193406960 3.9776333000 0.83755929200 S 1 1.00 2.4545647000 1.0000000000 S 1 1.00 1.5147135000 1.0000000000 S 1 1.00 0.93474250000 1.0000000000 S 1 1.00 0.57684390000 1.0000000000 S 1 1.00 0.35598250000 1.0000000000 S 1 1.00 0.21968590000 1.0000000000 S 1 1.00 0.13557460000 1.0000000000 S 1 1.00 0.83667400000E-01 1.0000000000 S 1 1.00 0.51634000000E-01 1.0000000000 S 1 1.00 0.31865100000E-01 1.0000000000 P 3 1.00 51.649358200 0.63876253000E-02 28.684304200 -0.34242154100E-01 15.930588100 0.18348195420 P 1 1.00 8.8476217000 -0.98240574390 P 1 1.00 4.9139154000 1.0000000000 P 1 1.00 2.7291936000 1.0000000000 P 1 1.00 1.5158132000 1.0000000000 P 1 1.00 0.84190070000 1.0000000000 P 1 1.00 0.46760490000 1.0000000000 P 1 1.00 0.25971640000 1.0000000000 P 1 1.00 0.14425170000 1.0000000000 P 1 1.00 0.80120400000E-01 1.0000000000 D 2 1.00 17.419079000 0.28374136500E-01 9.6740673000 -0.23232477930 D 1 1.00 5.3728157000 0.85305759750 D 1 1.00 2.9840255000 -0.46638271910 D 1 1.00 1.6573325000 1.0000000000 D 1 1.00 0.92049650000 1.0000000000 D 1 1.00 0.51125650000 1.0000000000 D 1 1.00 0.28396080000 1.0000000000 D 1 1.00 0.15771750000 1.0000000000 D 1 1.00 0.87599500000E-01 1.0000000000 F 2 1.00 15.115294700 0.22459531200E-01 8.0217891000 -0.80554868500E-01 F 1 1.00 4.2573095000 -0.55579057100E-01 F 1 1.00 2.1495450000 0.76154379460 F 1 1.00 1.1408405000 0.64028782580 F 1 1.00 0.60549190000 1.0000000000 F 1 1.00 0.32132290000 1.0000000000 F 1 1.00 0.16224460000 1.0000000000 F 1 1.00 0.86100600000E-01 1.0000000000 G 1 1.00 4.7948284000 1.0000000000 G 1 1.00 2.2705538000 1.0000000000 G 1 1.00 1.0823993000 1.0000000000 G 1 1.00 0.51847090000 1.0000000000 G 1 1.00 0.24906620000 1.0000000000 G 1 1.00 0.11976330000 1.0000000000 H 1 1.00 2.6601892559 1.0000000000 H 1 1.00 1.1823321177 1.0000000000 H 1 1.00 0.52549240000 1.0000000000 I 1 1.00 1.8753468691 1.0000000000 I 1 1.00 0.63608850000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Mo 0 S 3 1.00 19.244093500 0.89017767100E-01 11.874969600 -0.51332129000E-01 7.3278280000 -0.99470641380 S 1 1.00 4.5219423000 1.0000000000 S 1 1.00 2.7904935000 1.0000000000 S 1 1.00 1.7220372000 1.0000000000 S 1 1.00 1.0626954000 1.0000000000 S 1 1.00 0.65581170000 1.0000000000 S 1 1.00 0.40471820000 1.0000000000 S 1 1.00 0.24976350000 1.0000000000 S 1 1.00 0.15413700000 1.0000000000 S 1 1.00 0.95123100000E-01 1.0000000000 S 1 1.00 0.58703700000E-01 1.0000000000 P 3 1.00 55.309586900 0.62934612000E-02 30.717071300 -0.33988999900E-01 17.059539100 0.18358407980 P 1 1.00 9.4746250000 -0.98239606360 P 1 1.00 5.2621492000 1.0000000000 P 1 1.00 2.9226030000 1.0000000000 P 1 1.00 1.6232342000 1.0000000000 P 1 1.00 0.90156360000 1.0000000000 P 1 1.00 0.50074260000 1.0000000000 P 1 1.00 0.27812170000 1.0000000000 P 1 1.00 0.15447440000 1.0000000000 P 1 1.00 0.85798300000E-01 1.0000000000 D 2 1.00 9.6300117000 0.18087530870 5.3482381000 -0.98350603590 D 1 1.00 2.9703223000 1.0000000000 D 1 1.00 1.6496969000 1.0000000000 D 1 1.00 0.91624430000 1.0000000000 D 1 1.00 0.50888980000 1.0000000000 D 1 1.00 0.28264440000 1.0000000000 D 1 1.00 0.15698570000 1.0000000000 D 1 1.00 0.87193000000E-01 1.0000000000 D 1 1.00 0.48428800000E-01 1.0000000000 F 2 1.00 18.833031100 0.16803697200E-01 9.5085489000 -0.55424698000E-01 F 1 1.00 4.8008444000 -0.13570254310 F 1 1.00 2.4239795000 0.80561762550 F 1 1.00 1.2239023000 0.57376894300 F 1 1.00 0.64957630000 1.0000000000 F 1 1.00 0.34471760000 1.0000000000 F 1 1.00 0.17405720000 1.0000000000 F 1 1.00 0.92369400000E-01 1.0000000000 G 1 1.00 5.4241407000 0.36404733700E-01 G 1 1.00 2.5727409000 -0.66555942500 G 1 1.00 1.2203011000 -0.74545646900 G 1 1.00 0.57881810000 1.0000000000 G 1 1.00 0.27454890000 1.0000000000 G 1 1.00 0.13022610000 1.0000000000 H 1 1.00 3.1098489738 1.0000000000 H 1 1.00 1.4334019474 1.0000000000 H 1 1.00 0.66068840000 1.0000000000 I 1 1.00 2.1682827876 1.0000000000 I 1 1.00 0.77200630000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tc 0 S 3 1.00 20.080465100 0.78824279000E-02 12.391070100 0.12320487560 7.6463043000 -0.99234995140 S 1 1.00 4.7184714000 1.0000000000 S 1 1.00 2.9117717000 1.0000000000 S 1 1.00 1.7968790000 1.0000000000 S 1 1.00 1.1088814000 1.0000000000 S 1 1.00 0.68431400000 1.0000000000 S 1 1.00 0.42230780000 1.0000000000 S 1 1.00 0.26061850000 1.0000000000 S 1 1.00 0.16083600000 1.0000000000 S 1 1.00 0.10024990000 1.0000000000 S 1 1.00 0.50553700000E-01 1.0000000000 P 3 1.00 55.162513600 0.78295291000E-02 30.635391700 -0.28438549600E-01 17.014176200 0.13131831580 P 1 1.00 9.4494311000 -0.99090133080 P 1 1.00 5.2481566000 1.0000000000 P 1 1.00 2.9148315000 1.0000000000 P 1 1.00 1.6189179000 1.0000000000 P 1 1.00 0.89916630000 1.0000000000 P 1 1.00 0.49941110000 1.0000000000 P 1 1.00 0.27738210000 1.0000000000 P 1 1.00 0.15406360000 1.0000000000 P 1 1.00 0.85570100000E-01 1.0000000000 D 2 1.00 10.031509200 0.14019487730 5.5712185000 -0.99012392980 D 1 1.00 3.0941619000 1.0000000000 D 1 1.00 1.7184766000 1.0000000000 D 1 1.00 0.95444460000 1.0000000000 D 1 1.00 0.53010660000 1.0000000000 D 1 1.00 0.29442850000 1.0000000000 D 1 1.00 0.16353080000 1.0000000000 D 1 1.00 0.90828200000E-01 1.0000000000 D 1 1.00 0.50447900000E-01 1.0000000000 F 2 1.00 20.799549200 0.10801159550 10.501418000 -0.32664782210 F 1 1.00 5.3021417000 -0.93895404340 F 1 1.00 2.6770880000 1.0000000000 F 1 1.00 1.3517004000 1.0000000000 F 1 1.00 0.68250100000 1.0000000000 F 1 1.00 0.36219010000 1.0000000000 F 1 1.00 0.18287960000 1.0000000000 F 1 1.00 0.97051300000E-01 1.0000000000 G 1 1.00 5.8928531000 0.32874487600E-01 G 1 1.00 2.6977834000 -0.72173446250 G 1 1.00 1.2350907000 -0.69138891640 G 1 1.00 0.56545490000 1.0000000000 G 1 1.00 0.25888180000 1.0000000000 G 1 1.00 0.11852400000 1.0000000000 H 1 1.00 3.6896895342 1.0000000000 H 1 1.00 1.6637772958 1.0000000000 H 1 1.00 0.75024060000 1.0000000000 I 1 1.00 2.7751992433 1.0000000000 I 1 1.00 0.95962450000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ru 0 S 3 1.00 21.190796400 0.18569573100E-01 13.076223200 0.84919807400E-01 8.0690998000 -0.99621473450 S 1 1.00 4.9793750000 1.0000000000 S 1 1.00 3.0727755000 1.0000000000 S 1 1.00 1.8962358000 1.0000000000 S 1 1.00 1.1701960000 1.0000000000 S 1 1.00 0.72215260000 1.0000000000 S 1 1.00 0.44565890000 1.0000000000 S 1 1.00 0.27502920000 1.0000000000 S 1 1.00 0.16972930000 1.0000000000 S 1 1.00 0.10474560000 1.0000000000 S 1 1.00 0.64642100000E-01 1.0000000000 P 3 1.00 59.777294300 0.27582794000E-02 33.198284700 -0.11283131500E-01 18.437546700 -0.83664170300E-01 P 1 1.00 10.239950700 0.99642630910 P 1 1.00 5.6872065000 1.0000000000 P 1 1.00 3.1586802000 1.0000000000 P 1 1.00 1.7543532000 1.0000000000 P 1 1.00 0.97438860000 1.0000000000 P 1 1.00 0.54119080000 1.0000000000 P 1 1.00 0.30058740000 1.0000000000 P 1 1.00 0.16695230000 1.0000000000 P 1 1.00 0.92728700000E-01 1.0000000000 D 2 1.00 11.099656500 0.13394767170 6.0268465000 -0.99098840620 D 1 1.00 3.2897082000 1.0000000000 D 1 1.00 1.8039154000 1.0000000000 D 1 1.00 0.99304130000 1.0000000000 D 1 1.00 0.54841330000 1.0000000000 D 1 1.00 0.30362150000 1.0000000000 D 1 1.00 0.16839640000 1.0000000000 D 1 1.00 0.93497400000E-01 1.0000000000 D 1 1.00 0.51930400000E-01 1.0000000000 F 2 1.00 22.601536660 0.10801159550 12.110284600 -0.32664782210 F 1 1.00 6.4888647000 1.0000000000 F 1 1.00 3.0480059000 1.0000000000 F 1 1.00 1.4899979000 1.0000000000 F 1 1.00 0.66044410000 1.0000000000 F 1 1.00 0.36245940000 1.0000000000 F 1 1.00 0.18209620000 1.0000000000 F 1 1.00 0.97478800000E-01 1.0000000000 G 1 1.00 6.6553623000 0.44354986000E-01 G 1 1.00 3.0752028000 -0.71878611420 G 1 1.00 1.4209739000 -0.69381493010 G 1 1.00 0.65660740000 1.0000000000 G 1 1.00 0.30341000000 1.0000000000 G 1 1.00 0.14020240000 1.0000000000 H 1 1.00 4.3021889116 1.0000000000 H 1 1.00 1.8689379626 1.0000000000 H 1 1.00 0.81189580000 1.0000000000 I 1 1.00 2.9845462582 1.0000000000 I 1 1.00 0.98194130000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Rh 0 S 3 1.00 22.115812100 0.36594078100E-01 13.647023500 0.42157505100E-01 8.4213303000 -0.99844059320 S 1 1.00 5.1967335000 1.0000000000 S 1 1.00 3.2069076000 1.0000000000 S 1 1.00 1.9790098000 1.0000000000 S 1 1.00 1.2212772000 1.0000000000 S 1 1.00 0.75367580000 1.0000000000 S 1 1.00 0.46511270000 1.0000000000 S 1 1.00 0.28703470000 1.0000000000 S 1 1.00 0.17713830000 1.0000000000 S 1 1.00 0.10931800000 1.0000000000 S 1 1.00 0.67463800000E-01 1.0000000000 P 3 1.00 61.825854200 0.22638352100E-01 34.335985400 -0.96606487100E-01 19.069398900 0.77235423200E-01 P 1 1.00 10.590872500 0.99206319410 P 1 1.00 5.8821063000 1.0000000000 P 1 1.00 3.2669278000 1.0000000000 P 1 1.00 1.8144746000 1.0000000000 P 1 1.00 1.0077808000 1.0000000000 P 1 1.00 0.55973730000 1.0000000000 P 1 1.00 0.31088840000 1.0000000000 P 1 1.00 0.17267370000 1.0000000000 P 1 1.00 0.95906500000E-01 1.0000000000 D 2 1.00 12.442076800 0.13141365970 6.5758313000 -0.99132761990 D 1 1.00 3.5153400000 1.0000000000 D 1 1.00 1.8981390000 1.0000000000 D 1 1.00 1.0337097000 1.0000000000 D 1 1.00 0.56692860000 1.0000000000 D 1 1.00 0.31264570000 1.0000000000 D 1 1.00 0.17309910000 1.0000000000 D 1 1.00 0.96066400000E-01 1.0000000000 D 1 1.00 0.53357300000E-01 1.0000000000 F 2 1.00 14.445846400 0.52150940000E-03 7.0648583000 0.99999986400 F 1 1.00 3.3361511000 1.0000000000 F 1 1.00 1.6177066000 1.0000000000 F 1 1.00 0.68513030000 1.0000000000 F 1 1.00 0.37819810000 1.0000000000 F 1 1.00 0.18947840000 1.0000000000 F 1 1.00 0.10136770000 1.0000000000 F 1 1.00 0.55496100000E-01 1.0000000000 G 1 1.00 17.887411300 1.0000000000 G 1 1.00 3.3589032000 1.0000000000 G 1 1.00 1.5443903000 1.0000000000 G 1 1.00 0.71010730000 1.0000000000 G 1 1.00 0.32650910000 1.0000000000 G 1 1.00 0.11613800000 1.0000000000 H 1 1.00 4.8812211669 1.0000000000 H 1 1.00 2.0408373667 1.0000000000 H 1 1.00 0.85327360000 1.0000000000 I 1 1.00 3.5555108989 1.0000000000 I 1 1.00 1.1115830000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pd 0 S 3 1.00 37.955322200 0.34618844200E-01 23.421123800 -0.18525037730 14.452750100 0.19855029700 S 1 1.00 8.9186730000 0.96180123360 S 1 1.00 5.5037188000 1.0000000000 S 1 1.00 3.3963915000 1.0000000000 S 1 1.00 2.0959650000 1.0000000000 S 1 1.00 1.2934640000 1.0000000000 S 1 1.00 0.79822990000 1.0000000000 S 1 1.00 0.49261110000 1.0000000000 S 1 1.00 0.30400610000 1.0000000000 S 1 1.00 0.18761230000 1.0000000000 S 1 1.00 0.11578200000 1.0000000000 P 3 1.00 61.868317100 0.54165888500E-01 34.359567900 -0.26605836620 19.082496100 0.60682315240 P 1 1.00 10.598146500 0.74702387110 P 1 1.00 5.8861462000 1.0000000000 P 1 1.00 3.2691716000 1.0000000000 P 1 1.00 1.8157208000 1.0000000000 P 1 1.00 1.0084730000 1.0000000000 P 1 1.00 0.56012180000 1.0000000000 P 1 1.00 0.31110200000 1.0000000000 P 1 1.00 0.17279230000 1.0000000000 P 1 1.00 0.95972400000E-01 1.0000000000 D 2 1.00 20.533775400 0.78198698100E-01 11.403882200 -0.63265823900E-01 D 1 1.00 6.3335261000 -0.99492833870 D 1 1.00 3.5175975000 1.0000000000 D 1 1.00 1.9536793000 1.0000000000 D 1 1.00 1.0850900000 1.0000000000 D 1 1.00 0.60267400000 1.0000000000 D 1 1.00 0.33473570000 1.0000000000 D 1 1.00 0.18591890000 1.0000000000 D 1 1.00 0.10326320000 1.0000000000 F 2 1.00 22.745316700 0.21070402570 11.483810300 -0.96522099700 F 1 1.00 6.0939129000 0.15476511410 F 1 1.00 3.0768587000 1.0000000000 F 1 1.00 1.4781500000 1.0000000000 F 1 1.00 0.74634790000 1.0000000000 F 1 1.00 0.39607240000 1.0000000000 F 1 1.00 0.19998770000 1.0000000000 F 1 1.00 0.10613030000 1.0000000000 G 1 1.00 8.4529232000 0.49739639400E-01 G 1 1.00 4.3105639000 -0.61070402210 G 1 1.00 2.1764574000 -0.79029523950 G 1 1.00 1.0989391000 1.0000000000 G 1 1.00 0.55488310000 1.0000000000 G 1 1.00 0.28297770000 1.0000000000 H 1 1.00 5.3216627761 1.0000000000 H 1 1.00 2.1592147134 1.0000000000 H 1 1.00 0.87608110000 1.0000000000 I 1 1.00 3.8016977035 1.0000000000 I 1 1.00 1.1419372000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ag 0 S 3 1.00 20.932285600 0.26891310210 12.916703700 -0.92127685690 7.9706633000 0.28095319250 S 1 1.00 4.9186306000 1.0000000000 S 1 1.00 3.0352901000 1.0000000000 S 1 1.00 1.8731032000 1.0000000000 S 1 1.00 1.1559206000 1.0000000000 S 1 1.00 0.71334290000 1.0000000000 S 1 1.00 0.44022220000 1.0000000000 S 1 1.00 0.27167410000 1.0000000000 S 1 1.00 0.16765870000 1.0000000000 S 1 1.00 0.10346780000 1.0000000000 S 1 1.00 0.63853500000E-01 1.0000000000 P 3 1.00 59.345781100 0.54404972500E-01 32.958636800 -0.28081829870 18.304451900 0.95821771120 P 1 1.00 10.166031800 1.0000000000 P 1 1.00 5.6461523000 1.0000000000 P 1 1.00 3.1358787000 1.0000000000 P 1 1.00 1.7416890000 1.0000000000 P 1 1.00 0.96735480000 1.0000000000 P 1 1.00 0.53728410000 1.0000000000 P 1 1.00 0.29841750000 1.0000000000 P 1 1.00 0.16574710000 1.0000000000 P 1 1.00 0.92059300000E-01 1.0000000000 D 2 1.00 15.370354700 0.12284699680 7.5063300000 -0.99242562210 D 1 1.00 3.7725723000 1.0000000000 D 1 1.00 1.9451305000 1.0000000000 D 1 1.00 1.0253688000 1.0000000000 D 1 1.00 0.55061020000 1.0000000000 D 1 1.00 0.30002700000 1.0000000000 D 1 1.00 0.16522330000 1.0000000000 D 1 1.00 0.91572000000E-01 1.0000000000 D 1 1.00 0.50861000000E-01 1.0000000000 F 2 1.00 20.384174900 0.41391028200E-01 10.818019400 -0.21778276870 F 1 1.00 5.7406093000 0.23116862200 F 1 1.00 2.8984733000 0.94732175980 F 1 1.00 1.3247064000 1.0000000000 F 1 1.00 0.70307730000 1.0000000000 F 1 1.00 0.37310960000 1.0000000000 F 1 1.00 0.18839310000 1.0000000000 F 1 1.00 0.99977200000E-01 1.0000000000 G 1 1.00 9.2469927000 0.38723840900E-01 G 1 1.00 4.6688112000 -0.62290899640 G 1 1.00 2.3573410000 -0.78133529700 G 1 1.00 1.1902710000 1.0000000000 G 1 1.00 0.60099890000 1.0000000000 G 1 1.00 0.30346110000 1.0000000000 H 1 1.00 5.1689245728 1.0000000000 H 1 1.00 2.0892713979 1.0000000000 H 1 1.00 0.84448030000 1.0000000000 I 1 1.00 3.2573762650 1.0000000000 I 1 1.00 0.97348100000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cd 0 S 3 1.00 31.968165400 0.17554517100E-01 19.726623700 -0.19042677090 12.172941200 0.98154443800 S 1 1.00 7.5118217000 1.0000000000 S 1 1.00 4.6355499000 1.0000000000 S 1 1.00 2.8606371000 1.0000000000 S 1 1.00 1.7653428000 1.0000000000 S 1 1.00 1.0894301000 1.0000000000 S 1 1.00 0.67231530000 1.0000000000 S 1 1.00 0.41490550000 1.0000000000 S 1 1.00 0.25605150000 1.0000000000 S 1 1.00 0.15801790000 1.0000000000 S 1 1.00 0.97518300000E-01 1.0000000000 P 3 1.00 53.225259200 0.48748157200E-01 29.559506300 -0.26258805800 16.416654700 0.96367584230 P 1 1.00 9.1175761000 1.0000000000 P 1 1.00 5.0638464000 1.0000000000 P 1 1.00 2.8124654000 1.0000000000 P 1 1.00 1.5620630000 1.0000000000 P 1 1.00 0.86758840000 1.0000000000 P 1 1.00 0.48187230000 1.0000000000 P 1 1.00 0.26764070000 1.0000000000 P 1 1.00 0.14865300000 1.0000000000 P 1 1.00 0.82565000000E-01 1.0000000000 D 2 1.00 17.746880800 0.12284699680 9.8561192000 -0.99242562210 D 1 1.00 5.4739243000 1.0000000000 D 1 1.00 3.0401805000 1.0000000000 D 1 1.00 1.6885211000 1.0000000000 D 1 1.00 0.93781890000 1.0000000000 D 1 1.00 0.52087760000 1.0000000000 D 1 1.00 0.28930460000 1.0000000000 D 1 1.00 0.16068550000 1.0000000000 D 1 1.00 0.89248000000E-01 1.0000000000 F 2 1.00 17.940404400 0.11371763740 9.6174651000 -0.99351310960 F 1 1.00 5.0534869000 1.0000000000 F 1 1.00 2.5517851000 1.0000000000 F 1 1.00 1.1663405000 1.0000000000 F 1 1.00 0.62529160000 1.0000000000 F 1 1.00 0.32857620000 1.0000000000 F 1 1.00 0.16592290000 1.0000000000 F 1 1.00 0.87189200000E-01 1.0000000000 G 1 1.00 9.9761619000 0.36358315500E-01 G 1 1.00 5.0370019000 -0.63175254670 G 1 1.00 2.5432543000 -0.73380451170 G 1 1.00 1.2841446000 -0.24717955250 G 1 1.00 0.64839840000 1.0000000000 G 1 1.00 0.32739440000 1.0000000000 H 1 1.00 4.8827462892 1.0000000000 H 1 1.00 1.9223154192 1.0000000000 H 1 1.00 0.75680700000 1.0000000000 I 1 1.00 2.9029079055 1.0000000000 I 1 1.00 0.83762040000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** In 0 S 3 1.00 30.181222000 0.69329592000E-02 18.623952900 0.12380769240 11.492503100 -0.99228201100 S 1 1.00 7.0919290000 1.0000000000 S 1 1.00 4.3764339000 1.0000000000 S 1 1.00 2.7007344000 1.0000000000 S 1 1.00 1.6666644000 1.0000000000 S 1 1.00 1.0285336000 1.0000000000 S 1 1.00 0.63473450000 1.0000000000 S 1 1.00 0.39171330000 1.0000000000 S 1 1.00 0.24173880000 1.0000000000 S 1 1.00 0.14918510000 1.0000000000 S 1 1.00 0.92067200000E-01 1.0000000000 P 3 1.00 50.786138200 0.24418991200E-01 28.204901100 -0.18462039470 15.664338900 0.98250650010 P 1 1.00 8.6997506000 1.0000000000 P 1 1.00 4.8317887000 1.0000000000 P 1 1.00 2.6835803000 1.0000000000 P 1 1.00 1.4904793000 1.0000000000 P 1 1.00 0.82783000000 1.0000000000 P 1 1.00 0.45978980000 1.0000000000 P 1 1.00 0.25537570000 1.0000000000 P 1 1.00 0.14184080000 1.0000000000 P 1 1.00 0.78781300000E-01 1.0000000000 D 2 1.00 30.733784600 0.91984077200E-01 17.068585800 -0.99576047800 D 1 1.00 9.4795460000 1.0000000000 D 1 1.00 5.2648383000 1.0000000000 D 1 1.00 2.9240786000 1.0000000000 D 1 1.00 1.6240468000 1.0000000000 D 1 1.00 0.90201250000 1.0000000000 D 1 1.00 0.50099120000 1.0000000000 D 1 1.00 0.27825960000 1.0000000000 D 1 1.00 0.15455090000 1.0000000000 D 1 1.00 0.85840800000E-01 1.0000000000 F 2 1.00 39.295192900 0.37131114800E-01 17.861450900 -0.11762873630 F 1 1.00 3.8220893000 0.99236322020 F 1 1.00 1.7832282000 1.0000000000 F 1 1.00 0.66555390000 1.0000000000 F 1 1.00 0.34657980000 1.0000000000 F 1 1.00 0.15753630000 1.0000000000 F 1 1.00 0.82035300000E-01 1.0000000000 G 2 1.00 13.208971600 0.35837930000E-03 5.5040883000 0.68719610380 G 1 1.00 2.7790828000 1.0000000000 G 1 1.00 1.3893240000 1.0000000000 G 1 1.00 0.70852110000 1.0000000000 G 1 1.00 0.35775200000 1.0000000000 H 1 1.00 4.6768938958 1.0000000000 H 1 1.00 1.8270475140 1.0000000000 H 1 1.00 0.71374350000 0.76147015990 ! Weigend,Gulde,Pollak 2012 **** Sn 0 S 3 1.00 31.722785300 0.24729442900E-01 19.575206800 0.58573819200E-01 12.079504600 -0.99797673440 S 1 1.00 7.4541627000 1.0000000000 S 1 1.00 4.5999686000 1.0000000000 S 1 1.00 2.8386796000 1.0000000000 S 1 1.00 1.7517925000 1.0000000000 S 1 1.00 1.0810679000 1.0000000000 S 1 1.00 0.66715480000 1.0000000000 S 1 1.00 0.41172080000 1.0000000000 S 1 1.00 0.25408610000 1.0000000000 S 1 1.00 0.15680500000 1.0000000000 S 1 1.00 0.96769700000E-01 1.0000000000 P 3 1.00 52.985891900 0.19669697100E-01 29.426569800 -0.15863412330 16.342824900 0.98714148830 P 1 1.00 9.0765721000 1.0000000000 P 1 1.00 5.0410731000 1.0000000000 P 1 1.00 2.7998171000 1.0000000000 P 1 1.00 1.5550380000 1.0000000000 P 1 1.00 0.86368670000 1.0000000000 P 1 1.00 0.47970520000 1.0000000000 P 1 1.00 0.26643710000 1.0000000000 P 1 1.00 0.14798450000 1.0000000000 P 1 1.00 0.82193700000E-01 1.0000000000 D 2 1.00 32.020621500 0.55416097600E-01 17.783254900 -0.99846334740 D 1 1.00 9.8764587000 1.0000000000 D 1 1.00 5.4852794000 1.0000000000 D 1 1.00 3.0465111000 1.0000000000 D 1 1.00 1.6920464000 1.0000000000 D 1 1.00 0.93978020000 1.0000000000 D 1 1.00 0.52196790000 1.0000000000 D 1 1.00 0.28991040000 1.0000000000 D 1 1.00 0.16102200000 1.0000000000 D 1 1.00 0.89435000000E-01 1.0000000000 F 2 1.00 15.649368000 0.10305583480 8.5543315000 -0.83183255100E-01 F 1 1.00 3.8883324000 -0.99119122320 F 1 1.00 1.7381424000 1.0000000000 F 1 1.00 0.70483190000 1.0000000000 F 1 1.00 0.36517020000 1.0000000000 F 1 1.00 0.16598640000 1.0000000000 F 1 1.00 0.90732300000E-01 1.0000000000 G 2 1.00 11.764078300 0.35837930000E-03 5.9396890000 0.68719610380 G 1 1.00 2.9990230000 0.72647187590 G 1 1.00 1.5142697000 1.0000000000 G 1 1.00 0.76459430000 1.0000000000 G 1 1.00 0.38606500000 1.0000000000 H 1 1.00 4.3655731660 1.0000000000 H 1 1.00 1.7269119108 1.0000000000 H 1 1.00 0.68312330000 0.66981223480 ! Weigend,Gulde,Pollak 2012 **** Sb 0 S 3 1.00 33.292502100 0.11931560700E-01 20.543833300 0.12087807470 12.677226400 -0.99259565230 S 1 1.00 7.8230119000 1.0000000000 S 1 1.00 4.8275856000 1.0000000000 S 1 1.00 2.9791440000 1.0000000000 S 1 1.00 1.8384752000 1.0000000000 S 1 1.00 1.1345617000 1.0000000000 S 1 1.00 0.70016720000 1.0000000000 S 1 1.00 0.43209370000 1.0000000000 S 1 1.00 0.26665880000 1.0000000000 S 1 1.00 0.16456410000 1.0000000000 S 1 1.00 0.10155810000 1.0000000000 P 3 1.00 55.046120000 0.22065682400E-01 30.570750700 -0.17953659440 16.978276100 0.98350379610 P 1 1.00 9.4294927000 1.0000000000 P 1 1.00 5.2370830000 1.0000000000 P 1 1.00 2.9086812000 1.0000000000 P 1 1.00 1.6155019000 1.0000000000 P 1 1.00 0.89726900000 1.0000000000 P 1 1.00 0.49835730000 1.0000000000 P 1 1.00 0.27679690000 1.0000000000 P 1 1.00 0.15373850000 1.0000000000 P 1 1.00 0.85389600000E-01 1.0000000000 D 2 1.00 33.253287800 0.55416097600E-01 18.467839300 -0.99846334740 D 1 1.00 10.256663000 1.0000000000 D 1 1.00 5.6964408000 1.0000000000 D 1 1.00 3.1637896000 1.0000000000 D 1 1.00 1.7571834000 1.0000000000 D 1 1.00 0.97595800000 1.0000000000 D 1 1.00 0.54206160000 1.0000000000 D 1 1.00 0.30107080000 1.0000000000 D 1 1.00 0.16722070000 1.0000000000 D 1 1.00 0.92877900000E-01 1.0000000000 F 2 1.00 22.188422600 0.52150940000E-03 10.951232000 0.99999986400 F 1 1.00 5.4050467000 1.0000000000 F 1 1.00 2.7237062000 1.0000000000 F 1 1.00 1.3464517000 1.0000000000 F 1 1.00 0.67937140000 1.0000000000 F 1 1.00 0.34981640000 1.0000000000 F 1 1.00 0.17661790000 1.0000000000 G 2 1.00 12.159108600 0.52150940000E-03 6.2005313000 0.99999986400 G 1 1.00 3.1307255000 1.0000000000 G 1 1.00 1.5313478000 1.0000000000 G 1 1.00 0.76697030000 1.0000000000 G 1 1.00 0.38726470000 1.0000000000 H 1 1.00 4.8054063054 1.0000000000 H 1 1.00 1.8763637700 1.0000000000 H 1 1.00 0.73266250000 0.58372425990 ! Weigend,Gulde,Pollak 2012 **** Te 0 S 3 1.00 34.641854800 0.16971460000E-01 21.376479500 0.82823718700E-01 13.191037300 -0.99641969130 S 1 1.00 8.1400804000 1.0000000000 S 1 1.00 5.0232488000 1.0000000000 S 1 1.00 3.0998894000 1.0000000000 S 1 1.00 1.9129890000 1.0000000000 S 1 1.00 1.1805457000 1.0000000000 S 1 1.00 0.72854510000 1.0000000000 S 1 1.00 0.44960660000 1.0000000000 S 1 1.00 0.27746660000 1.0000000000 S 1 1.00 0.17123390000 1.0000000000 S 1 1.00 0.10567430000 1.0000000000 P 3 1.00 124.04982150 0.52019668100E-01 68.914598500 -0.26447572600 38.297468500 0.96298834080 P 1 1.00 21.296455700 1.0000000000 P 1 1.00 11.857492000 1.0000000000 P 1 1.00 6.6185914000 1.0000000000 P 1 1.00 3.7127721000 1.0000000000 P 1 1.00 2.0621179000 1.0000000000 P 1 1.00 1.1453327000 1.0000000000 P 1 1.00 0.63613890000 1.0000000000 P 1 1.00 0.35332430000 1.0000000000 P 1 1.00 0.19624360000 1.0000000000 D 2 1.00 34.274072200 0.52150940000E-03 18.983206200 0.99999986400 D 1 1.00 10.520316400 1.0000000000 D 1 1.00 5.8332891000 1.0000000000 D 1 1.00 3.2358896000 1.0000000000 D 1 1.00 1.7957231000 1.0000000000 D 1 1.00 0.99682860000 1.0000000000 D 1 1.00 0.55348640000 1.0000000000 D 1 1.00 0.30737520000 1.0000000000 D 1 1.00 0.17071660000 1.0000000000 D 1 1.00 0.94819500000E-01 1.0000000000 F 2 1.00 22.489394700 0.52150940000E-03 11.355329200 0.99999986400 F 1 1.00 5.7335545000 1.0000000000 F 1 1.00 2.8950095000 1.0000000000 F 1 1.00 1.4329622000 1.0000000000 F 1 1.00 0.72354110000 1.0000000000 F 1 1.00 0.37267910000 1.0000000000 F 1 1.00 0.18817610000 1.0000000000 G 2 1.00 12.785369400 0.52150940000E-03 6.5198927000 0.99999986400 G 1 1.00 3.2919751000 1.0000000000 G 1 1.00 1.6457301000 1.0000000000 G 1 1.00 0.83928180000 1.0000000000 G 1 1.00 0.42377680000 1.0000000000 H 1 1.00 4.9742396690 1.0000000000 H 1 1.00 1.8594927738 1.0000000000 H 1 1.00 0.69512400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** I 0 S 3 1.00 78.663624500 0.22672393800E-01 48.541031400 -0.18152349840 29.953788800 0.98312521180 S 1 1.00 18.484236200 1.0000000000 S 1 1.00 11.406633900 1.0000000000 S 1 1.00 7.0391304000 1.0000000000 S 1 1.00 4.3439548000 1.0000000000 S 1 1.00 2.6807457000 1.0000000000 S 1 1.00 1.6543571000 1.0000000000 S 1 1.00 1.0209523000 1.0000000000 S 1 1.00 0.63006230000 1.0000000000 S 1 1.00 0.38883260000 1.0000000000 S 1 1.00 0.23996180000 1.0000000000 P 3 1.00 58.564943900 0.47818500000E-04 32.524986300 0.91692464400E-01 18.063612600 -0.99578737170 P 1 1.00 10.032273100 1.0000000000 P 1 1.00 5.5718636000 1.0000000000 P 1 1.00 3.0946187000 1.0000000000 P 1 1.00 1.7187729000 1.0000000000 P 1 1.00 0.95462700000 1.0000000000 P 1 1.00 0.53021480000 1.0000000000 P 1 1.00 0.29449110000 1.0000000000 P 1 1.00 0.16356630000 1.0000000000 P 1 1.00 0.90848100000E-01 1.0000000000 D 2 1.00 36.660416700 0.38284697300E-01 20.124038000 0.99926687220 D 1 1.00 11.073863500 1.0000000000 D 1 1.00 6.1069764000 1.0000000000 D 1 1.00 3.3742113000 1.0000000000 D 1 1.00 1.8672931000 1.0000000000 D 1 1.00 1.0347167000 1.0000000000 D 1 1.00 0.57394910000 1.0000000000 D 1 1.00 0.31859720000 1.0000000000 D 1 1.00 0.17692960000 1.0000000000 D 1 1.00 0.98270400000E-01 1.0000000000 F 2 1.00 23.924298800 0.52150940000E-03 12.079185400 0.99999986400 F 1 1.00 6.0988158000 1.0000000000 F 1 1.00 3.0793646000 1.0000000000 F 1 1.00 1.5241930000 1.0000000000 F 1 1.00 0.76960140000 1.0000000000 F 1 1.00 0.39640310000 1.0000000000 F 1 1.00 0.20015500000 1.0000000000 G 2 1.00 13.390088800 0.36144881600E-01 6.8285453000 0.99934656030 G 1 1.00 3.4478960000 1.0000000000 G 1 1.00 1.5914891000 1.0000000000 G 1 1.00 0.70044760000 1.0000000000 G 1 1.00 0.23952740000 1.0000000000 H 1 1.00 6.0092723096 1.0000000000 H 1 1.00 2.1631969278 1.0000000000 H 1 1.00 0.77870010000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Xe 0 S 3 1.00 90.463168175 0.22672393800E-01 55.822186110 -0.18152349840 34.446857120 0.98312521180 S 1 1.00 21.256871630 1.0000000000 S 1 1.00 13.117628985 1.0000000000 S 1 1.00 8.0949999600 1.0000000000 S 1 1.00 4.9955480200 1.0000000000 S 1 1.00 3.0828575550 1.0000000000 S 1 1.00 1.9025106650 1.0000000000 S 1 1.00 1.1740951450 1.0000000000 S 1 1.00 0.72457164500 1.0000000000 S 1 1.00 0.44715749000 1.0000000000 S 1 1.00 0.27595607000 1.0000000000 P 3 1.00 67.349685485 0.47818500000E-04 37.403734245 0.91692464400E-01 20.773154490 -0.99578737170 P 1 1.00 11.537114065 1.0000000000 P 1 1.00 6.4076431400 1.0000000000 P 1 1.00 3.5588115050 1.0000000000 P 1 1.00 1.9765888350 1.0000000000 P 1 1.00 1.0978210500 1.0000000000 P 1 1.00 0.60974702000 1.0000000000 P 1 1.00 0.33866476500 1.0000000000 P 1 1.00 0.18810124500 1.0000000000 P 1 1.00 0.10447531500 1.0000000000 D 2 1.00 42.159479205 0.38284697300E-01 23.142643700 0.99926687220 D 1 1.00 12.734943025 1.0000000000 D 1 1.00 7.0230228600 1.0000000000 D 1 1.00 3.8803429950 1.0000000000 D 1 1.00 2.1473870650 1.0000000000 D 1 1.00 1.1899242050 1.0000000000 D 1 1.00 0.66004146500 1.0000000000 D 1 1.00 0.36638678000 1.0000000000 D 1 1.00 0.20346904000 1.0000000000 D 1 1.00 0.11301096000 1.0000000000 F 2 1.00 27.512943620 0.52150940000E-03 13.891063210 0.99999986400 F 1 1.00 7.0136381700 1.0000000000 F 1 1.00 3.5412692900 1.0000000000 F 1 1.00 1.7528219500 1.0000000000 F 1 1.00 0.88504161000 1.0000000000 F 1 1.00 0.45586356500 1.0000000000 F 1 1.00 0.23017825000 1.0000000000 G 2 1.00 15.398602120 0.36144881600E-01 7.8528270950 0.99934656030 G 1 1.00 3.9650804000 1.0000000000 G 1 1.00 1.8302124650 1.0000000000 G 1 1.00 0.80551474000 1.0000000000 G 1 1.00 0.27545651000 1.0000000000 H 1 1.00 6.9106631560 1.0000000000 H 1 1.00 2.4876764670 1.0000000000 H 1 1.00 0.89550511500 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cs 0 S 1 1.00 4.9584535000 0.14849820060 S 1 1.00 2.9755412000 -0.98891267790 S 1 1.00 1.7960138000 1.0000000000 S 1 1.00 1.0896642000 1.0000000000 S 1 1.00 0.66408820000 1.0000000000 S 1 1.00 0.40627100000 1.0000000000 S 1 1.00 0.24932520000 1.0000000000 S 1 1.00 0.15338320000 1.0000000000 S 1 1.00 0.94525400000E-01 1.0000000000 S 1 1.00 0.58314400000E-01 1.0000000000 S 1 1.00 0.35987800000E-01 1.0000000000 P 2 1.00 6.5895312000 0.12309425200 3.5704708000 -0.99239498440 P 1 1.00 1.9457743000 1.0000000000 P 1 1.00 1.0656984000 1.0000000000 P 1 1.00 0.58617180000 1.0000000000 P 1 1.00 0.32354460000 1.0000000000 P 1 1.00 0.17907220000 1.0000000000 P 1 1.00 0.99304800000E-01 1.0000000000 P 1 1.00 0.55134400000E-01 1.0000000000 P 1 1.00 0.30622800000E-01 1.0000000000 D 2 1.00 3.7189918000 0.16355557570 2.0654526000 -0.83812552780 D 1 1.00 1.1471363000 0.52037983560 D 1 1.00 0.63712230000 1.0000000000 D 1 1.00 0.35386430000 1.0000000000 D 1 1.00 0.19654190000 1.0000000000 D 1 1.00 0.10916320000 1.0000000000 D 1 1.00 0.60631500000E-01 1.0000000000 F 2 1.00 1.6762353000 0.14877970350 0.83960780000 -0.53651085210 F 1 1.00 0.38623960000 -0.82168090180 F 1 1.00 0.20328130000 -0.12190652570 F 1 1.00 0.63022500000E-01 1.0000000000 G 1 1.00 0.87829850000 0.34702105310 G 1 1.00 0.39922660000 0.91282597700 H 1 1.00 0.41411400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ba 0 S 1 1.00 5.0222099000 1.0000000000 S 1 1.00 3.0993849000 1.0000000000 S 1 1.00 1.9127784000 1.0000000000 S 1 1.00 1.1804873000 1.0000000000 S 1 1.00 0.72855860000 1.0000000000 S 1 1.00 0.44964850000 1.0000000000 S 1 1.00 0.27751490000 1.0000000000 S 1 1.00 0.17127860000 1.0000000000 S 1 1.00 0.10571150000 1.0000000000 S 1 1.00 0.65244300000E-01 1.0000000000 S 1 1.00 0.40268400000E-01 1.0000000000 P 2 1.00 13.538157300 0.27419017000E-01 7.4438034000 -0.21458356970 P 1 1.00 4.1025548000 0.97632068970 P 1 1.00 2.2657055000 1.0000000000 P 1 1.00 1.2534489000 1.0000000000 P 1 1.00 0.69442900000 1.0000000000 P 1 1.00 0.38515030000 1.0000000000 P 1 1.00 0.21378480000 1.0000000000 P 1 1.00 0.11872170000 1.0000000000 P 1 1.00 0.65940500000E-01 1.0000000000 D 2 1.00 11.599879300 0.12584482360 4.7899780000 -0.99204993840 D 1 1.00 2.1032464000 1.0000000000 D 1 1.00 0.97400630000 1.0000000000 D 1 1.00 0.47108870000 1.0000000000 D 1 1.00 0.23531090000 1.0000000000 D 1 1.00 0.11989540000 1.0000000000 D 1 1.00 0.61499900000E-01 1.0000000000 F 2 1.00 1.8926723000 0.24086326220 0.95562330000 -0.53245901660 F 1 1.00 0.48728880000 -0.81146305190 F 1 1.00 0.24604450000 1.0000000000 F 1 1.00 0.13057200000 1.0000000000 G 1 1.00 1.0831155000 0.21588790370 G 1 1.00 0.49232520000 0.97641815480 H 1 1.00 0.49892470000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Hf 0 S 3 1.00 30.593534100 0.17226233300E-01 18.878378700 -0.91129807700E-01 11.649504600 -0.99569001960 S 1 1.00 7.1888133000 1.0000000000 S 1 1.00 4.4362213000 1.0000000000 S 1 1.00 2.7105245000 1.0000000000 S 1 1.00 1.6894331000 1.0000000000 S 1 1.00 1.0425846000 1.0000000000 S 1 1.00 0.64340580000 1.0000000000 S 1 1.00 0.39706460000 1.0000000000 S 1 1.00 0.24504130000 1.0000000000 S 1 1.00 0.15122320000 1.0000000000 S 1 1.00 0.94258200000E-01 1.0000000000 P 4 1.00 51.615952700 0.16844679800E-01 28.665752000 -0.30794120100E-01 15.920284600 -0.12290240540 8.8418993000 0.99179785120 P 1 1.00 4.9107372000 1.0000000000 P 1 1.00 2.7274284000 1.0000000000 P 1 1.00 1.5148329000 1.0000000000 P 1 1.00 0.84135620000 1.0000000000 P 1 1.00 0.46730250000 1.0000000000 P 1 1.00 0.25954840000 1.0000000000 P 1 1.00 0.14415840000 1.0000000000 P 1 1.00 0.80068600000E-01 1.0000000000 D 3 1.00 31.354989600 0.16648514600E-01 17.413583600 -0.18012848740 9.6711508000 0.98350218860 D 1 1.00 5.3712536000 1.0000000000 D 1 1.00 2.9831814000 1.0000000000 D 1 1.00 1.6568728000 1.0000000000 D 1 1.00 0.92024440000 1.0000000000 D 1 1.00 0.51111740000 1.0000000000 D 1 1.00 0.28388390000 1.0000000000 D 1 1.00 0.15767480000 1.0000000000 D 1 1.00 0.87575800000E-01 1.0000000000 F 3 1.00 16.564910300 0.48665869000E-02 8.7919531000 0.25523554500E-01 4.6664971000 -0.29358821980 F 1 1.00 2.4765712000 0.47727716750 F 1 1.00 1.2505765000 0.82785102960 F 1 1.00 0.60085250000 1.0000000000 F 1 1.00 0.31889140000 1.0000000000 F 1 1.00 0.16103230000 1.0000000000 F 1 1.00 0.85465500000E-01 1.0000000000 G 2 1.00 1.5792081000 0.70770606820 0.71210710000 0.70650698580 G 1 1.00 0.33899560000 1.0000000000 G 1 1.00 0.17817700000 1.0000000000 G 1 1.00 0.95554200000E-01 1.0000000000 H 1 1.00 1.3605079461 1.0000000000 H 1 1.00 0.66446351790 1.0000000000 H 1 1.00 0.32451980000 1.0000000000 I 1 1.00 0.88761101470 1.0000000000 I 1 1.00 0.34138902000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ta 0 S 3 1.00 29.633097600 0.10192172930 18.287475300 -0.53866869350 11.285951300 -0.83633007820 S 1 1.00 6.9651355000 1.0000000000 S 1 1.00 4.2986018000 1.0000000000 S 1 1.00 2.6529580000 1.0000000000 S 1 1.00 1.6373379000 1.0000000000 S 1 1.00 1.0105325000 1.0000000000 S 1 1.00 0.62368540000 1.0000000000 S 1 1.00 0.38493150000 1.0000000000 S 1 1.00 0.23757630000 1.0000000000 S 1 1.00 0.14663040000 1.0000000000 S 1 1.00 0.90499300000E-01 1.0000000000 P 4 1.00 51.126648600 0.14526364800E-01 28.394009000 -0.50093701600E-01 15.769365000 -0.69234649900E-01 8.7580806000 0.99623600070 P 1 1.00 4.8641848000 1.0000000000 P 1 1.00 2.7015732000 1.0000000000 P 1 1.00 1.5004727000 1.0000000000 P 1 1.00 0.83338040000 1.0000000000 P 1 1.00 0.46287260000 1.0000000000 P 1 1.00 0.25708800000 1.0000000000 P 1 1.00 0.14279180000 1.0000000000 P 1 1.00 0.79309500000E-01 1.0000000000 D 3 1.00 31.228929000 0.47648328000E-02 17.343573500 -0.12930576130 9.6322686000 0.99159332210 D 1 1.00 5.3496588000 1.0000000000 D 1 1.00 2.9711877000 1.0000000000 D 1 1.00 1.6502115000 1.0000000000 D 1 1.00 0.91654460000 1.0000000000 D 1 1.00 0.50906250000 1.0000000000 D 1 1.00 0.28274250000 1.0000000000 D 1 1.00 0.15704090000 1.0000000000 D 1 1.00 0.87223700000E-01 1.0000000000 F 3 1.00 16.518277900 0.32302230700E-01 8.7663617000 0.46528942200E-01 4.6524677000 -0.99839452290 F 1 1.00 2.4688888000 1.0000000000 F 1 1.00 1.2465776000 1.0000000000 F 1 1.00 0.59887380000 1.0000000000 F 1 1.00 0.31781080000 1.0000000000 F 1 1.00 0.16047120000 1.0000000000 F 1 1.00 0.85159600000E-01 1.0000000000 G 2 1.00 4.3429090000 0.82908374500E-01 1.9487777000 -0.64602375550 G 1 1.00 0.88841830000 -0.75880136320 G 1 1.00 0.40893070000 1.0000000000 G 1 1.00 0.18883530000 1.0000000000 H 1 1.00 1.8596238124 1.0000000000 H 1 1.00 0.92087561030 1.0000000000 H 1 1.00 0.45601260000 1.0000000000 I 1 1.00 1.4787172884 1.0000000000 I 1 1.00 0.57932150000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** W 0 S 3 1.00 33.394548700 0.11902686000E-01 20.606803300 -0.86291958300E-01 12.716084000 0.99619878740 S 1 1.00 7.8469907000 1.0000000000 S 1 1.00 4.8423829000 1.0000000000 S 1 1.00 2.9882755000 1.0000000000 S 1 1.00 1.8441104000 1.0000000000 S 1 1.00 1.1380393000 1.0000000000 S 1 1.00 0.70231330000 1.0000000000 S 1 1.00 0.43341810000 1.0000000000 S 1 1.00 0.26747620000 1.0000000000 S 1 1.00 0.16506850000 1.0000000000 S 1 1.00 0.10186940000 1.0000000000 P 4 1.00 55.104566900 0.20664396000E-02 30.603210100 -0.16963790600E-01 16.996303300 0.18229537210 9.4395047000 -0.98309529390 P 1 1.00 5.2426436000 1.0000000000 P 1 1.00 2.9117696000 1.0000000000 P 1 1.00 1.6172172000 1.0000000000 P 1 1.00 0.89822170000 1.0000000000 P 1 1.00 0.49888650000 1.0000000000 P 1 1.00 0.27709080000 1.0000000000 P 1 1.00 0.15390180000 1.0000000000 P 1 1.00 0.85480200000E-01 1.0000000000 D 3 1.00 33.343423600 0.23043695500E-01 18.517897900 -0.18275642520 10.284464500 0.98288813050 D 1 1.00 5.7118815000 1.0000000000 D 1 1.00 3.1723653000 1.0000000000 D 1 1.00 1.7619464000 1.0000000000 D 1 1.00 0.97860340000 1.0000000000 D 1 1.00 0.54353090000 1.0000000000 D 1 1.00 0.30188690000 1.0000000000 D 1 1.00 0.16767400000 1.0000000000 D 1 1.00 0.93129600000E-01 1.0000000000 F 3 1.00 17.808496200 0.81000935000E-02 9.4510893000 0.11377197310 5.0158651000 -0.99347386810 F 1 1.00 2.6617301000 1.0000000000 F 1 1.00 1.3439460000 1.0000000000 F 1 1.00 0.64565090000 1.0000000000 F 1 1.00 0.34263450000 1.0000000000 F 1 1.00 0.17300540000 1.0000000000 F 1 1.00 0.91811200000E-01 1.0000000000 G 2 1.00 5.1525981000 0.86714712100E-01 2.1057046000 -0.66418892670 G 1 1.00 1.0293996000 -0.74251843640 G 1 1.00 0.50795040000 1.0000000000 G 1 1.00 0.24264920000 1.0000000000 H 1 1.00 2.5216016387 1.0000000000 H 1 1.00 1.2315342315 1.0000000000 H 1 1.00 0.60147350000 1.0000000000 I 1 1.00 1.8799249398 1.0000000000 I 1 1.00 0.72304810000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Re 0 S 3 1.00 35.144314100 0.14774567200E-01 21.687272700 -0.12067677490 13.383199600 0.99258190000 S 1 1.00 8.2588509000 1.0000000000 S 1 1.00 5.0966341000 1.0000000000 S 1 1.00 3.1452196000 1.0000000000 S 1 1.00 1.9409827000 1.0000000000 S 1 1.00 1.1978296000 1.0000000000 S 1 1.00 0.73921480000 1.0000000000 S 1 1.00 0.45619230000 1.0000000000 S 1 1.00 0.28153120000 1.0000000000 S 1 1.00 0.17374240000 1.0000000000 S 1 1.00 0.10722230000 1.0000000000 P 4 1.00 57.807965700 0.30219040000E-02 32.104586300 -0.23903891400E-01 17.830132300 0.18682811870 9.9026015000 -0.98209710630 P 1 1.00 5.4998447000 1.0000000000 P 1 1.00 3.0546193000 1.0000000000 P 1 1.00 1.6965570000 1.0000000000 P 1 1.00 0.94228800000 1.0000000000 P 1 1.00 0.52336160000 1.0000000000 P 1 1.00 0.29068470000 1.0000000000 P 1 1.00 0.16145210000 1.0000000000 P 1 1.00 0.89673800000E-01 1.0000000000 D 3 1.00 34.724939400 0.24082314800E-01 19.285148700 -0.18384525100 10.710580000 0.98266014770 D 1 1.00 5.9485415000 1.0000000000 D 1 1.00 3.3038057000 1.0000000000 D 1 1.00 1.8349490000 1.0000000000 D 1 1.00 1.0191498000 1.0000000000 D 1 1.00 0.56605100000 1.0000000000 D 1 1.00 0.31439490000 1.0000000000 D 1 1.00 0.17462120000 1.0000000000 D 1 1.00 0.96988200000E-01 1.0000000000 F 3 1.00 18.833300300 0.11086000920 9.9949598000 -0.63927466200E-01 5.3045071000 -0.99177786700 F 1 1.00 2.8149014000 1.0000000000 F 1 1.00 1.4212844000 1.0000000000 F 1 1.00 0.68280540000 1.0000000000 F 1 1.00 0.36235170000 1.0000000000 F 1 1.00 0.18296110000 1.0000000000 F 1 1.00 0.97094600000E-01 1.0000000000 G 2 1.00 5.0062556000 0.12338054120 2.3814167000 -0.65763010790 G 1 1.00 1.1688655000 -0.74316881210 G 1 1.00 0.58488060000 1.0000000000 G 1 1.00 0.29457600000 1.0000000000 H 1 1.00 2.1916911287 1.0000000000 H 1 1.00 1.2247091635 1.0000000000 H 1 1.00 0.68436310000 1.0000000000 I 1 1.00 1.8285541176 1.0000000000 I 1 1.00 0.84161340000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Os 0 S 3 1.00 36.510781600 0.14787022300E-01 22.530508800 -0.12063105280 13.903559900 0.99258727230 S 1 1.00 8.5799683000 1.0000000000 S 1 1.00 5.2947995000 1.0000000000 S 1 1.00 3.2675108000 1.0000000000 S 1 1.00 2.0164512000 1.0000000000 S 1 1.00 1.2444032000 1.0000000000 S 1 1.00 0.76795670000 1.0000000000 S 1 1.00 0.47392980000 1.0000000000 S 1 1.00 0.29247760000 1.0000000000 S 1 1.00 0.18049780000 1.0000000000 S 1 1.00 0.11139130000 1.0000000000 P 4 1.00 59.611367400 0.50363795000E-02 33.106134500 -0.27353217000E-01 18.386368600 0.18651280840 10.211527200 -0.98205876030 P 1 1.00 5.6714202000 1.0000000000 P 1 1.00 3.1499125000 1.0000000000 P 1 1.00 1.7494835000 1.0000000000 P 1 1.00 0.97168400000 1.0000000000 P 1 1.00 0.53968860000 1.0000000000 P 1 1.00 0.29975300000 1.0000000000 P 1 1.00 0.16648880000 1.0000000000 P 1 1.00 0.92471300000E-01 1.0000000000 D 3 1.00 35.699420300 0.23164692400E-01 19.826345000 -0.18161346660 11.011149500 0.98309711920 D 1 1.00 6.1154745000 1.0000000000 D 1 1.00 3.3965199000 1.0000000000 D 1 1.00 1.8864429000 1.0000000000 D 1 1.00 1.0477500000 1.0000000000 D 1 1.00 0.58193600000 1.0000000000 D 1 1.00 0.32321780000 1.0000000000 D 1 1.00 0.17952160000 1.0000000000 D 1 1.00 0.99710000000E-01 1.0000000000 F 3 1.00 19.413960300 0.63319519000E-02 10.303120000 0.11419883820 5.4680533000 -0.99343773420 F 1 1.00 2.9016892000 1.0000000000 F 1 1.00 1.4651048000 1.0000000000 F 1 1.00 0.70385740000 1.0000000000 F 1 1.00 0.37352350000 1.0000000000 F 1 1.00 0.18860210000 1.0000000000 F 1 1.00 0.10008820000 1.0000000000 G 2 1.00 5.5782741000 0.11070702400 2.4760410000 -0.68366451210 G 1 1.00 1.2329254000 -0.72135067040 G 1 1.00 0.61411360000 1.0000000000 G 1 1.00 0.29772260000 1.0000000000 H 1 1.00 3.1694449728 1.0000000000 H 1 1.00 1.5479366932 1.0000000000 H 1 1.00 0.75600240000 1.0000000000 I 1 1.00 2.4223969339 1.0000000000 I 1 1.00 0.93169110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ir 0 S 3 1.00 37.172428900 0.12195756700E-01 22.938806000 -0.94558983400E-01 14.155519800 0.99544455500 S 1 1.00 8.7354542000 1.0000000000 S 1 1.00 5.3907517000 1.0000000000 S 1 1.00 3.3267245000 1.0000000000 S 1 1.00 2.0529933000 1.0000000000 S 1 1.00 1.2669542000 1.0000000000 S 1 1.00 0.78187350000 1.0000000000 S 1 1.00 0.48251830000 1.0000000000 S 1 1.00 0.29777780000 1.0000000000 S 1 1.00 0.18376870000 1.0000000000 S 1 1.00 0.11340990000 1.0000000000 P 4 1.00 60.359740800 0.46555177000E-02 33.521755700 -0.22843712000E-01 18.617194900 0.18096233260 10.339724800 -0.98321367220 P 1 1.00 5.7426204000 1.0000000000 P 1 1.00 3.1894572000 1.0000000000 P 1 1.00 1.7714469000 1.0000000000 P 1 1.00 0.98388270000 1.0000000000 P 1 1.00 0.54646390000 1.0000000000 P 1 1.00 0.30351620000 1.0000000000 P 1 1.00 0.16857900000 1.0000000000 P 1 1.00 0.93632200000E-01 1.0000000000 D 3 1.00 36.132100200 0.11630779700E-01 20.066641900 -0.13654210540 11.144605500 0.99056598890 D 1 1.00 6.1895946000 1.0000000000 D 1 1.00 3.4376860000 1.0000000000 D 1 1.00 1.9093068000 1.0000000000 D 1 1.00 1.0604488000 1.0000000000 D 1 1.00 0.58898910000 1.0000000000 D 1 1.00 0.32713520000 1.0000000000 D 1 1.00 0.18169740000 1.0000000000 D 1 1.00 0.10091850000 1.0000000000 F 3 1.00 19.778720800 0.22434415900E-01 10.496700800 0.61531496500E-01 5.5707902000 -0.99785298110 F 1 1.00 2.9562078000 1.0000000000 F 1 1.00 1.4926320000 1.0000000000 F 1 1.00 0.71708190000 1.0000000000 F 1 1.00 0.38054150000 1.0000000000 F 1 1.00 0.19214570000 1.0000000000 F 1 1.00 0.10196870000 1.0000000000 G 2 1.00 5.6091452000 0.13077669540 2.6115038000 -0.71418799630 G 1 1.00 1.2631555000 -0.68762850570 G 1 1.00 0.62557380000 1.0000000000 G 1 1.00 0.31230100000 1.0000000000 H 1 1.00 3.1459108746 1.0000000000 H 1 1.00 1.5461882686 1.0000000000 H 1 1.00 0.75993830000 1.0000000000 I 1 1.00 2.4727146297 1.0000000000 I 1 1.00 0.95909570000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pt 0 S 3 1.00 37.536864300 0.10968273000E-01 23.162905600 -0.58723186300E-01 14.293408300 0.99821404740 S 1 1.00 8.8203445000 1.0000000000 S 1 1.00 5.4430402000 1.0000000000 S 1 1.00 3.3589462000 1.0000000000 S 1 1.00 2.0728570000 1.0000000000 S 1 1.00 1.2792036000 1.0000000000 S 1 1.00 0.78942940000 1.0000000000 S 1 1.00 0.48718010000 1.0000000000 S 1 1.00 0.30065440000 1.0000000000 S 1 1.00 0.18554390000 1.0000000000 S 1 1.00 0.11450550000 1.0000000000 P 4 1.00 61.770634500 0.48400079000E-02 34.305318300 -0.21847071400E-01 19.052367100 0.17893363140 10.581413300 -0.98360664660 P 1 1.00 5.8768527000 1.0000000000 P 1 1.00 3.2640099000 1.0000000000 P 1 1.00 1.8128540000 1.0000000000 P 1 1.00 1.0068807000 1.0000000000 P 1 1.00 0.55923740000 1.0000000000 P 1 1.00 0.31061080000 1.0000000000 P 1 1.00 0.17251950000 1.0000000000 P 1 1.00 0.95820900000E-01 1.0000000000 D 3 1.00 36.890320200 0.75488002600E-01 20.487733700 -0.43530185200E-01 11.378471300 -0.99619610740 D 1 1.00 6.3194811000 1.0000000000 D 1 1.00 3.5098247000 1.0000000000 D 1 1.00 1.9493729000 1.0000000000 D 1 1.00 1.0827020000 1.0000000000 D 1 1.00 0.60134880000 1.0000000000 D 1 1.00 0.33400000000 1.0000000000 D 1 1.00 0.18551030000 1.0000000000 D 1 1.00 0.10303620000 1.0000000000 F 3 1.00 21.397061500 0.34842578800E-01 11.355565200 0.19886101100E-01 5.7333987000 -0.99919494480 F 1 1.00 3.0424980000 1.0000000000 F 1 1.00 1.5362012000 1.0000000000 F 1 1.00 0.73801310000 1.0000000000 F 1 1.00 0.39164930000 1.0000000000 F 1 1.00 0.19775430000 1.0000000000 F 1 1.00 0.10494510000 1.0000000000 G 2 1.00 5.9481858000 0.17978900790 2.7933827000 -0.98370519600 G 1 1.00 1.3601524000 1.0000000000 G 1 1.00 0.67725420000 1.0000000000 G 1 1.00 0.33978200000 1.0000000000 H 1 1.00 3.1337507398 1.0000000000 H 1 1.00 1.5978314912 1.0000000000 H 1 1.00 0.81469960000 1.0000000000 I 1 1.00 2.5751285949 1.0000000000 I 1 1.00 1.0489488000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Au 0 S 1 1.00 13.230152900 1.0000000000 S 1 1.00 8.1639420000 1.0000000000 S 1 1.00 5.0378203000 1.0000000000 S 1 1.00 3.1087974000 1.0000000000 S 1 1.00 1.9184409000 1.0000000000 S 1 1.00 1.1838861000 1.0000000000 S 1 1.00 0.73059420000 1.0000000000 S 1 1.00 0.45086500000 1.0000000000 S 1 1.00 0.27824040000 1.0000000000 S 1 1.00 0.17171030000 1.0000000000 S 1 1.00 0.10596790000 1.0000000000 S 1 1.00 0.65396400000E-01 1.0000000000 S 1 1.00 0.40358300000E-01 1.0000000000 P 2 1.00 61.637200200 0.27129222000E-01 34.231213400 -0.11831795020 P 1 1.00 19.011211000 0.99260509170 P 1 1.00 10.558555700 1.0000000000 P 1 1.00 5.8641578000 1.0000000000 P 1 1.00 3.2569592000 1.0000000000 P 1 1.00 1.8089380000 1.0000000000 P 1 1.00 1.0047057000 1.0000000000 P 1 1.00 0.55802940000 1.0000000000 P 1 1.00 0.30993980000 1.0000000000 P 1 1.00 0.17214680000 1.0000000000 P 1 1.00 0.95613900000E-01 1.0000000000 D 2 1.00 36.817109800 0.47511464000E-02 20.447074900 0.48807605200E-01 D 1 1.00 11.355890200 -0.99879689840 D 1 1.00 6.3069398000 1.0000000000 D 1 1.00 3.5028593000 1.0000000000 D 1 1.00 1.9455043000 1.0000000000 D 1 1.00 1.0805533000 1.0000000000 D 1 1.00 0.60015540000 1.0000000000 D 1 1.00 0.33333720000 1.0000000000 D 1 1.00 0.18514210000 1.0000000000 D 1 1.00 0.10283180000 1.0000000000 F 2 1.00 14.548461700 0.12911770210 7.0261891000 -0.99162927500 F 1 1.00 2.8725676000 1.0000000000 F 1 1.00 1.4675241000 1.0000000000 F 1 1.00 0.68239860000 1.0000000000 F 1 1.00 0.37375580000 1.0000000000 F 1 1.00 0.18802120000 1.0000000000 F 1 1.00 0.99687300000E-01 1.0000000000 F 1 1.00 0.52909000000E-01 1.0000000000 G 2 1.00 6.2889648000 0.17618808160 2.9566811000 -0.98435652070 G 1 1.00 1.4449248000 1.0000000000 G 1 1.00 0.72326410000 1.0000000000 G 1 1.00 0.36498510000 1.0000000000 H 1 1.00 3.3686637327 1.0000000000 H 1 1.00 1.6452339487 1.0000000000 H 1 1.00 0.80352180000 1.0000000000 I 1 1.00 2.6958915368 1.0000000000 I 1 1.00 1.0368814000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Hg 0 S 1 1.00 31.910995500 0.12960076520 S 1 1.00 19.691345800 -0.99156625680 S 1 1.00 12.151171900 1.0000000000 S 1 1.00 7.4983880000 1.0000000000 S 1 1.00 4.6272600000 1.0000000000 S 1 1.00 2.8555213000 1.0000000000 S 1 1.00 1.7621858000 1.0000000000 S 1 1.00 1.0874819000 1.0000000000 S 1 1.00 0.67111300000 1.0000000000 S 1 1.00 0.41416350000 1.0000000000 S 1 1.00 0.25559360000 1.0000000000 S 1 1.00 0.15773540000 1.0000000000 S 1 1.00 0.97343900000E-01 1.0000000000 P 2 1.00 53.255448900 0.19274532060 29.576272600 -0.98124881730 P 1 1.00 16.425966400 1.0000000000 P 1 1.00 9.1227477000 1.0000000000 P 1 1.00 5.0667187000 1.0000000000 P 1 1.00 2.8140607000 1.0000000000 P 1 1.00 1.5629490000 1.0000000000 P 1 1.00 0.86808050000 1.0000000000 P 1 1.00 0.48214560000 1.0000000000 P 1 1.00 0.26779260000 1.0000000000 P 1 1.00 0.14873740000 1.0000000000 P 1 1.00 0.82611800000E-01 1.0000000000 D 2 1.00 32.314648200 0.26442060890 17.946548100 -0.96440745620 D 1 1.00 9.9671484000 1.0000000000 D 1 1.00 5.5356475000 1.0000000000 D 1 1.00 3.0744854000 1.0000000000 D 1 1.00 1.7075835000 1.0000000000 D 1 1.00 0.94840960000 1.0000000000 D 1 1.00 0.52676080000 1.0000000000 D 1 1.00 0.29257250000 1.0000000000 D 1 1.00 0.16250060000 1.0000000000 D 1 1.00 0.90256200000E-01 1.0000000000 F 2 1.00 18.627385400 0.27625354340 9.8856794000 -0.95418712640 F 1 1.00 5.2458607000 -0.11493871180 F 1 1.00 2.6486713000 1.0000000000 F 1 1.00 1.2105380000 1.0000000000 F 1 1.00 0.64248330000 1.0000000000 F 1 1.00 0.34095350000 1.0000000000 F 1 1.00 0.17215660000 1.0000000000 F 1 1.00 0.91360800000E-01 1.0000000000 G 2 1.00 6.9765145000 0.16449307070 3.1683298000 -0.98637823870 G 1 1.00 1.5901994000 1.0000000000 G 1 1.00 0.76276640000 1.0000000000 G 1 1.00 0.38491930000 1.0000000000 H 1 1.00 2.6352855245 1.0000000000 H 1 1.00 1.3221263529 1.0000000000 H 1 1.00 0.66331260000 1.0000000000 I 1 1.00 1.9536445792 1.0000000000 I 1 1.00 0.77882390000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Tl 0 S 3 1.00 76.399613500 0.52221360000E-02 47.143641400 -0.33024818400E-01 29.091232500 0.17927136640 S 1 1.00 17.951783000 -0.98323133990 S 1 1.00 11.077939000 1.0000000000 S 1 1.00 6.8362147000 1.0000000000 S 1 1.00 4.2186860000 1.0000000000 S 1 1.00 2.6034121000 1.0000000000 S 1 1.00 1.6066168000 1.0000000000 S 1 1.00 0.99148190000 1.0000000000 S 1 1.00 0.61187090000 1.0000000000 S 1 1.00 0.37760420000 1.0000000000 S 1 1.00 0.23303180000 1.0000000000 S 1 1.00 0.14381180000 1.0000000000 S 1 1.00 0.88751100000E-01 1.0000000000 P 3 1.00 159.82937290 0.18902180800E-01 88.763109600 -0.86177771100E-01 49.296465700 0.28716978350 P 1 1.00 27.378256200 -0.95380795490 P 1 1.00 15.205540600 1.0000000000 P 1 1.00 8.4450726000 1.0000000000 P 1 1.00 4.6903982000 1.0000000000 P 1 1.00 2.6050748000 1.0000000000 P 1 1.00 1.4468857000 1.0000000000 P 1 1.00 0.80362070000 1.0000000000 P 1 1.00 0.44634450000 1.0000000000 P 1 1.00 0.24790820000 1.0000000000 P 1 1.00 0.13769330000 1.0000000000 P 1 1.00 0.76477700000E-01 1.0000000000 D 2 1.00 53.736134400 0.62604860200E-01 29.843229000 -0.28226931720 D 1 1.00 16.574227700 0.95729027160 D 1 1.00 9.2050899000 1.0000000000 D 1 1.00 5.1124511000 1.0000000000 D 1 1.00 2.8394605000 1.0000000000 D 1 1.00 1.5770563000 1.0000000000 D 1 1.00 0.87591580000 1.0000000000 D 1 1.00 0.48649740000 1.0000000000 D 1 1.00 0.27020970000 1.0000000000 D 1 1.00 0.15007990000 1.0000000000 D 1 1.00 0.83357500000E-01 1.0000000000 F 2 1.00 31.808719000 0.35876586500E-01 17.305618300 -0.18978174000 F 1 1.00 7.9995396000 0.98117060790 F 1 1.00 3.0279438000 1.0000000000 F 1 1.00 1.4906224000 1.0000000000 F 1 1.00 0.59551450000 1.0000000000 F 1 1.00 0.32453770000 1.0000000000 F 1 1.00 0.15688840000 1.0000000000 F 1 1.00 0.85632800000E-01 1.0000000000 G 2 1.00 13.973097800 0.52150940000E-03 6.7307257000 0.99999986400 G 1 1.00 3.2191537000 1.0000000000 G 1 1.00 1.6106843000 1.0000000000 G 1 1.00 0.80386120000 1.0000000000 G 1 1.00 0.40486590000 1.0000000000 H 1 1.00 3.1384161652 1.0000000000 H 1 1.00 1.4106202088 1.0000000000 H 1 1.00 0.63402980000 0.82277967960 I 1 1.00 0.72111440000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pb 0 S 3 1.00 46.352277000 0.19460829500E-01 28.602436900 -0.15767708440 17.649891200 0.98729894820 S 1 1.00 10.891495100 1.0000000000 S 1 1.00 6.7210771000 1.0000000000 S 1 1.00 4.1475879000 1.0000000000 S 1 1.00 2.5595116000 1.0000000000 S 1 1.00 1.5795117000 1.0000000000 S 1 1.00 0.97474770000 1.0000000000 S 1 1.00 0.60154030000 1.0000000000 S 1 1.00 0.37122710000 1.0000000000 S 1 1.00 0.22909560000 1.0000000000 S 1 1.00 0.14138230000 1.0000000000 S 1 1.00 0.87251800000E-01 1.0000000000 S 1 1.00 0.53846000000E-01 1.0000000000 P 3 1.00 167.18246030 0.19807796900E-01 92.846732600 -0.89847720100E-01 51.564391900 0.29620229740 P 1 1.00 28.637816300 -0.95068356320 P 1 1.00 15.905084500 1.0000000000 P 1 1.00 8.8335954000 1.0000000000 P 1 1.00 4.9061840000 1.0000000000 P 1 1.00 2.7249235000 1.0000000000 P 1 1.00 1.5134509000 1.0000000000 P 1 1.00 0.84059190000 1.0000000000 P 1 1.00 0.46687900000 1.0000000000 P 1 1.00 0.25931350000 1.0000000000 P 1 1.00 0.14402790000 1.0000000000 P 1 1.00 0.79996100000E-01 1.0000000000 D 2 1.00 56.232933500 0.63584737400E-01 31.229866700 -0.28359555580 D 1 1.00 17.344333700 0.95683360200 D 1 1.00 9.6327958000 1.0000000000 D 1 1.00 5.3499963000 1.0000000000 D 1 1.00 2.9713934000 1.0000000000 D 1 1.00 1.6503327000 1.0000000000 D 1 1.00 0.91661450000 1.0000000000 D 1 1.00 0.50910210000 1.0000000000 D 1 1.00 0.28276470000 1.0000000000 D 1 1.00 0.15705320000 1.0000000000 D 1 1.00 0.87230600000E-01 1.0000000000 F 2 1.00 37.224147600 0.40010970000E-01 20.053205500 -0.18288898970 F 1 1.00 8.5253124000 0.98231906210 F 1 1.00 3.1458547000 1.0000000000 F 1 1.00 1.5224318000 1.0000000000 F 1 1.00 0.60528110000 1.0000000000 F 1 1.00 0.33426020000 1.0000000000 F 1 1.00 0.16329660000 1.0000000000 F 1 1.00 0.81753500000E-01 1.0000000000 G 2 1.00 14.518470600 0.52150940000E-03 7.0936690000 0.99999986400 G 1 1.00 3.5422304000 1.0000000000 G 1 1.00 1.7967609000 1.0000000000 G 1 1.00 0.85817140000 1.0000000000 G 1 1.00 0.43221930000 1.0000000000 H 1 1.00 3.0126013886 1.0000000000 H 1 1.00 1.4005222553 1.0000000000 H 1 1.00 0.65108600000 0.72884531890 I 1 1.00 0.78087970000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Bi 0 S 3 1.00 82.611653500 0.51569557000E-02 50.976883100 -0.33468765400E-01 31.456635900 0.17967003040 S 1 1.00 19.411439500 -0.98314389980 S 1 1.00 11.978684400 1.0000000000 S 1 1.00 7.3920661000 1.0000000000 S 1 1.00 4.5617066000 1.0000000000 S 1 1.00 2.8150952000 1.0000000000 S 1 1.00 1.7372506000 1.0000000000 S 1 1.00 1.0720991000 1.0000000000 S 1 1.00 0.66162200000 1.0000000000 S 1 1.00 0.40830710000 1.0000000000 S 1 1.00 0.25197960000 1.0000000000 S 1 1.00 0.15550510000 1.0000000000 S 1 1.00 0.95967500000E-01 1.0000000000 P 3 1.00 169.87460350 0.18798473700E-01 94.341845800 -0.85452766100E-01 52.394734600 0.28423510220 P 1 1.00 29.098971800 -0.95475381580 P 1 1.00 16.161204500 1.0000000000 P 1 1.00 8.9758430000 1.0000000000 P 1 1.00 4.9851884000 1.0000000000 P 1 1.00 2.7688030000 1.0000000000 P 1 1.00 1.5378220000 1.0000000000 P 1 1.00 0.85412800000 1.0000000000 P 1 1.00 0.47439720000 1.0000000000 P 1 1.00 0.26348920000 1.0000000000 P 1 1.00 0.14634720000 1.0000000000 P 1 1.00 0.81284300000E-01 1.0000000000 D 2 1.00 57.016346900 0.21311128760 31.664948000 -0.97702793160 D 1 1.00 17.585967600 1.0000000000 D 1 1.00 9.7669958000 1.0000000000 D 1 1.00 5.4245302000 1.0000000000 D 1 1.00 3.0127896000 1.0000000000 D 1 1.00 1.6733244000 1.0000000000 D 1 1.00 0.92938430000 1.0000000000 D 1 1.00 0.51619470000 1.0000000000 D 1 1.00 0.28670410000 1.0000000000 D 1 1.00 0.15924120000 1.0000000000 D 1 1.00 0.88445800000E-01 1.0000000000 F 2 1.00 79.419430300 0.31421868700E-01 34.382139800 -0.75029509300E-01 F 1 1.00 16.050370400 0.59051531000E-02 F 1 1.00 7.6116421000 0.99666863500 F 1 1.00 3.4730667000 1.0000000000 F 1 1.00 1.6906521000 1.0000000000 F 1 1.00 0.73148620000 1.0000000000 F 1 1.00 0.37659470000 1.0000000000 F 1 1.00 0.18159290000 1.0000000000 G 2 1.00 15.061420100 0.52150940000E-03 7.4277684000 0.99999986400 G 1 1.00 3.7475666000 1.0000000000 G 1 1.00 1.9054975000 1.0000000000 G 1 1.00 0.90612830000 1.0000000000 G 1 1.00 0.45637290000 1.0000000000 H 1 1.00 3.0414078546 1.0000000000 H 1 1.00 1.3914762540 1.0000000000 H 1 1.00 0.63661510000 1.0000000000 I 1 1.00 0.78842250000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Po 0 S 3 1.00 85.797663800 0.51330457000E-02 52.942863300 -0.33503231200E-01 32.669796000 0.17972202110 S 1 1.00 20.160063300 -0.98313334830 S 1 1.00 12.440655600 1.0000000000 S 1 1.00 7.6771494000 1.0000000000 S 1 1.00 4.7376339000 1.0000000000 S 1 1.00 2.9236624000 1.0000000000 S 1 1.00 1.8042496000 1.0000000000 S 1 1.00 1.1134458000 1.0000000000 S 1 1.00 0.68713820000 1.0000000000 S 1 1.00 0.42405390000 1.0000000000 S 1 1.00 0.26169740000 1.0000000000 S 1 1.00 0.16150230000 1.0000000000 S 1 1.00 0.99668600000E-01 1.0000000000 P 3 1.00 175.18933760 0.18740958300E-01 97.293445500 -0.85021505500E-01 54.033967800 0.28262848220 P 1 1.00 30.009368600 -0.95527025560 P 1 1.00 16.666827500 1.0000000000 P 1 1.00 9.2566632000 1.0000000000 P 1 1.00 5.1411561000 1.0000000000 P 1 1.00 2.8554284000 1.0000000000 P 1 1.00 1.5859346000 1.0000000000 P 1 1.00 0.88085040000 1.0000000000 P 1 1.00 0.48923930000 1.0000000000 P 1 1.00 0.27173280000 1.0000000000 P 1 1.00 0.15092590000 1.0000000000 P 1 1.00 0.83827400000E-01 1.0000000000 D 2 1.00 58.645340300 0.21163926420 32.569635800 -0.97734785100 D 1 1.00 18.088409900 1.0000000000 D 1 1.00 10.046045100 1.0000000000 D 1 1.00 5.5795125000 1.0000000000 D 1 1.00 3.0988669000 1.0000000000 D 1 1.00 1.7211324000 1.0000000000 D 1 1.00 0.95593740000 1.0000000000 D 1 1.00 0.53094270000 1.0000000000 D 1 1.00 0.29489540000 1.0000000000 D 1 1.00 0.16379080000 1.0000000000 D 1 1.00 0.90972800000E-01 1.0000000000 F 2 1.00 95.189976500 0.22346781400E-01 40.129569300 -0.52084722600E-01 F 1 1.00 17.518241400 -0.35176552000E-02 F 1 1.00 7.8843224000 0.99838641270 F 1 1.00 3.6407116000 1.0000000000 F 1 1.00 1.7158572000 1.0000000000 F 1 1.00 0.82077990000 1.0000000000 F 1 1.00 0.39617690000 1.0000000000 F 1 1.00 0.19180730000 1.0000000000 G 2 1.00 14.728223700 0.19397231800E-01 7.0136318000 0.12119250730 G 1 1.00 3.8310885000 -0.99243948110 G 1 1.00 1.8967687000 1.0000000000 G 1 1.00 0.80467550000 1.0000000000 G 1 1.00 0.40373420000 1.0000000000 H 1 1.00 3.2615763081 1.0000000000 H 1 1.00 1.4463181188 1.0000000000 H 1 1.00 0.64135740000 1.0000000000 I 1 1.00 0.81029110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** At 0 S 3 1.00 88.559737500 0.53788190000E-02 54.647246400 -0.33840689000E-01 33.721530800 0.17912502090 S 1 1.00 20.809073800 -0.98322942540 S 1 1.00 12.841156100 1.0000000000 S 1 1.00 7.9242989000 1.0000000000 S 1 1.00 4.8901520000 1.0000000000 S 1 1.00 3.0177835000 1.0000000000 S 1 1.00 1.8623336000 1.0000000000 S 1 1.00 1.1492909000 1.0000000000 S 1 1.00 0.70925920000 1.0000000000 S 1 1.00 0.43770540000 1.0000000000 S 1 1.00 0.27012220000 1.0000000000 S 1 1.00 0.16670150000 1.0000000000 S 1 1.00 0.10287720000 1.0000000000 P 3 1.00 179.99041200 0.63288642500E-01 99.959778200 -0.28709249400 55.514771900 0.95580983860 P 1 1.00 30.831777200 1.0000000000 P 1 1.00 17.123582900 1.0000000000 P 1 1.00 9.5103426000 1.0000000000 P 1 1.00 5.2820498000 1.0000000000 P 1 1.00 2.9336816000 1.0000000000 P 1 1.00 1.6293973000 1.0000000000 P 1 1.00 0.90499020000 1.0000000000 P 1 1.00 0.50264690000 1.0000000000 P 1 1.00 0.27917960000 1.0000000000 P 1 1.00 0.15506200000 1.0000000000 P 1 1.00 0.86124600000E-01 1.0000000000 D 2 1.00 59.994624300 0.20913459900 33.322264100 -0.97788686440 D 1 1.00 18.508109700 1.0000000000 D 1 1.00 10.280031800 1.0000000000 D 1 1.00 5.7099343000 1.0000000000 D 1 1.00 3.1715493000 1.0000000000 D 1 1.00 1.7616310000 1.0000000000 D 1 1.00 0.97850030000 1.0000000000 D 1 1.00 0.54351180000 1.0000000000 D 1 1.00 0.30189670000 1.0000000000 D 1 1.00 0.16769060000 1.0000000000 D 1 1.00 0.93144900000E-01 1.0000000000 F 2 1.00 105.79379170 0.14029438700E-01 43.620255900 -0.32391783500E-01 F 1 1.00 18.739577900 -0.25226413300E-01 F 1 1.00 8.3468845000 0.99905834430 F 1 1.00 3.8332257000 1.0000000000 F 1 1.00 1.8039219000 1.0000000000 F 1 1.00 0.86419960000 1.0000000000 F 1 1.00 0.41852680000 1.0000000000 F 1 1.00 0.20343000000 1.0000000000 G 2 1.00 15.179119600 0.14428737400E-01 7.3207832000 0.10856794710 G 1 1.00 4.0281252000 -0.89015841550 G 1 1.00 2.0008879000 -0.44229267190 G 1 1.00 1.0013932000 1.0000000000 G 1 1.00 0.50243440000 1.0000000000 H 1 1.00 3.6184985407 1.0000000000 H 1 1.00 1.5692690550 1.0000000000 H 1 1.00 0.68056000000 1.0000000000 I 1 1.00 0.83031980000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rn 0 S 3 1.00 94.758919125 0.53788190000E-02 58.472553648 -0.33840689000E-01 36.082037956 0.17912502090 S 1 1.00 22.265708966 -0.98322942540 S 1 1.00 13.740037027 1.0000000000 S 1 1.00 8.4789998230 1.0000000000 S 1 1.00 5.2324626400 1.0000000000 S 1 1.00 3.2290283450 1.0000000000 S 1 1.00 1.9926969520 1.0000000000 S 1 1.00 1.2297412630 1.0000000000 S 1 1.00 0.75890734400 1.0000000000 S 1 1.00 0.46834477800 1.0000000000 S 1 1.00 0.28903075400 1.0000000000 S 1 1.00 0.17837060500 1.0000000000 S 1 1.00 0.11007860400 1.0000000000 P 3 1.00 192.58974084 0.63288642500E-01 106.95696267 -0.28709249400 59.400805933 0.95580983860 P 1 1.00 32.990001604 1.0000000000 P 1 1.00 18.322233703 1.0000000000 P 1 1.00 10.176066582 1.0000000000 P 1 1.00 5.6517932860 1.0000000000 P 1 1.00 3.1390393120 1.0000000000 P 1 1.00 1.7434551110 1.0000000000 P 1 1.00 0.96833951400 1.0000000000 P 1 1.00 0.53783218300 1.0000000000 P 1 1.00 0.29872217200 1.0000000000 P 1 1.00 0.16591634000 1.0000000000 P 1 1.00 0.92153322000E-01 1.0000000000 D 2 1.00 64.194248001 0.20913459900 35.654822587 -0.97788686440 D 1 1.00 19.803677379 1.0000000000 D 1 1.00 10.999634026 1.0000000000 D 1 1.00 6.1096297010 1.0000000000 D 1 1.00 3.3935577510 1.0000000000 D 1 1.00 1.8849451700 1.0000000000 D 1 1.00 1.0469953210 1.0000000000 D 1 1.00 0.58155762600 1.0000000000 D 1 1.00 0.32302946900 1.0000000000 D 1 1.00 0.17942894200 1.0000000000 D 1 1.00 0.99665043000E-01 1.0000000000 F 2 1.00 113.19935712 0.14029438700E-01 46.673673813 -0.32391783500E-01 F 1 1.00 20.051348353 -0.25226413300E-01 F 1 1.00 8.9311664150 0.99905834430 F 1 1.00 4.1015514990 1.0000000000 F 1 1.00 1.9301964330 1.0000000000 F 1 1.00 0.92469357200 1.0000000000 F 1 1.00 0.44782367600 1.0000000000 F 1 1.00 0.21767010000 1.0000000000 G 2 1.00 16.241657972 0.14428737400E-01 7.8332380240 0.10856794710 G 1 1.00 4.3100939640 -0.89015841550 G 1 1.00 2.1409500530 -0.44229267190 G 1 1.00 1.0714907240 1.0000000000 G 1 1.00 0.53760480800 1.0000000000 H 1 1.00 3.8717934385 1.0000000000 H 1 1.00 1.6791178889 1.0000000000 H 1 1.00 0.72819920000 1.0000000000 I 1 1.00 0.88844218600 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** libint-2.3.0-beta.3/lib/basis/def2-svp.g94000066400000000000000000001232571303576675600177250ustar00rootroot00000000000000! Def2-SVP EMSL Basis Set Exchange Library 2/01/15 6:38 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). ! **** H 0 S 3 1.00 13.0107010 0.19682158E-01 1.9622572 0.13796524 0.44453796 0.47831935 S 1 1.00 0.12194962 1.0000000 P 1 1.00 0.8000000 1.0000000 **** He 0 S 3 1.00 38.354936737 0.23814288905E-01 5.7689081479 0.15490906777 1.2399407035 0.46998096633 S 1 1.00 0.29757815953 1.0000000 P 1 1.00 1.0000000 1.0000000 **** Li 0 S 5 1.00 266.27785516 0.64920150325E-02 40.069783447 0.47747863215E-01 9.0559944389 0.20268796111 2.4503009051 0.48606574817 0.72209571855 0.43626977955 S 1 1.00 0.52810884721E-01 1.0000000 S 1 1.00 0.20960948798E-01 1.0000000 P 2 1.00 1.4500000 0.2586000 0.3000000 1.0000000 P 1 1.00 0.0820000 1.0000000 **** Be 0 S 5 1.00 515.18616125 0.55615307983E-02 77.511037595 0.41190068062E-01 17.552481693 0.17913378108 4.8028940596 0.44736716455 1.4516214316 0.42009581920 S 1 1.00 0.13281633620 1.0000000 S 1 1.00 0.45837372213E-01 1.0000000 P 3 1.00 3.6316917145 -0.29033998305E-01 0.71695694366 -0.16877854032 0.19541932860 -0.51403419628 P 1 1.00 0.60515465890E-01 1.0000000 **** B 0 S 5 1.00 839.31830086 -0.55929201074E-02 126.26464843 -0.41565520771E-01 28.620600763 -0.18299816983 7.8793722710 -0.46540391866 2.4088857172 -0.44173884791 S 1 1.00 0.25105109036 1.0000000 S 1 1.00 0.83648866069E-01 1.0000000 P 3 1.00 6.0332223619 -0.35603672456E-01 1.2499157866 -0.19895775769 0.33871676350 -0.50850202618 P 1 1.00 0.96415632351E-01 1.0000000 D 1 1.00 0.5000000 1.0000000 **** C 0 S 5 1.00 1238.4016938 0.54568832082E-02 186.29004992 0.40638409211E-01 42.251176346 0.18025593888 11.676557932 0.46315121755 3.5930506482 0.44087173314 S 1 1.00 0.40245147363 1.0000000 S 1 1.00 0.13090182668 1.0000000 P 3 1.00 9.4680970621 0.38387871728E-01 2.0103545142 0.21117025112 0.54771004707 0.51328172114 P 1 1.00 0.15268613795 1.0000000 D 1 1.00 0.8000000 1.0000000 **** N 0 S 5 1.00 1712.8415853 -0.53934125305E-02 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0.37633115111 1.4771565078 0.47365096014 D 1 1.00 0.43735921792 1.0000000 F 1 1.00 2.1740000 1.0000000 **** Cu 0 S 6 1.00 76381.3480560 0.14336079896E-02 11468.7774990 0.10986749865E-01 2609.4246495 0.54513652465E-01 736.75033098 0.18990128258 239.82419958 0.38581959211 82.656829252 0.29790607498 S 3 1.00 160.13544196 -0.11146778567 18.834177695 0.65349301031 7.7176595741 0.44770534421 S 3 1.00 13.710846717 -0.22870911122 2.2349895670 0.73464423031 0.87818360069 0.43273070874 S 1 1.00 0.87187458064E-01 1.0000000 S 1 1.00 0.32969114665E-01 1.0000000 P 5 1.00 991.24075782 0.93878498798E-02 233.69376116 0.70208282458E-01 74.020930927 0.27323522220 26.664967447 0.53580792728 9.9192087478 0.34575794906 P 3 1.00 5.1519553926 0.34229108083 1.9638205828 0.56456592484 0.71560097037 0.24078584318 P 1 1.00 0.1550650 1.0000000 D 4 1.00 47.335049590 0.32375547758E-01 13.161666077 0.16810218684 4.3693777244 0.38477707982 1.4132925109 0.46147880178 D 1 1.00 0.38878001452 1.0000000 F 1 1.00 2.2330000 1.0000000 **** Zn 0 S 6 1.00 82000.7116290 0.14210764000E-02 12312.4717770 0.10891499487E-01 2801.3944193 0.54057188059E-01 790.99424302 0.18847463904 257.56551079 0.38346549346 88.814933400 0.29723794197 S 3 1.00 171.86353716 -0.11051849523 20.302534785 0.64607716984 8.3464123068 0.44220117322 S 3 1.00 14.847536940 -0.22705309278 2.4495029507 0.72433217935 0.99845821824 0.44836495592 S 1 1.00 0.11891307937 1.0000000 S 1 1.00 0.42297428760E-01 1.0000000 P 5 1.00 1071.5185372 0.92767797235E-02 252.69712152 0.69541149434E-01 80.100829126 0.27156772564 28.903393172 0.53401355573 10.768899879 0.34501323446 P 3 1.00 5.6446212530 0.34129600164 2.1678291347 0.56390521973 0.80540898341 0.23676109735 P 1 1.00 0.1624550 1.0000000 D 4 1.00 56.088939191 0.29588869140E-01 15.751908917 0.158725714045 5.3115812367 0.379762291591 1.7737904917 0.468989591719 D 1 1.00 0.51975583665 1.0000000 F 1 1.00 2.6140000 1.0000000 **** Ga 0 S 6 1.00 87842.1262960 0.14271588798E-02 13189.4964020 0.10938894097E-01 3000.9482141 0.54308200127E-01 847.38425966 0.18951055983 276.00980642 0.38615185918 95.216672071 0.30051082719 S 3 1.00 184.00703968 -0.11124461963 21.827051433 0.64831322918 9.0026963761 0.44358383594 S 3 1.00 16.033176938 -0.23014299555 2.6707724878 0.72946861516 1.1252834170 0.46214976951 S 1 1.00 0.15967608829 1.0000000 S 1 1.00 0.57643044753E-01 1.0000000 P 5 1.00 1167.2665844 0.90974021307E-02 275.38062789 0.68456273343E-01 87.375073070 0.26922293888 31.597254670 0.53507897882 11.824122798 0.35279062760 P 3 1.00 6.2881845133 0.33938244530 2.5199853240 0.56871947608 1.0169726306 0.27717694939 P 1 1.00 0.24748373604 1.0000000 P 1 1.00 0.66685294163E-01 1.0000000 D 4 1.00 65.354237674 0.27370146382E-01 18.504656747 0.15099463976 6.3179620632 0.37485328545 2.1641389426 0.47510606851 D 1 1.00 0.66693092754 1.0000000 D 1 1.00 0.2070000 1.0000000 **** Ge 0 S 6 1.00 93889.8366420 0.14233976060E-02 14097.4975280 0.10910795654E-01 3207.5477309 0.54183705943E-01 905.76727269 0.18922820349 295.11014693 0.38612847001 101.84713141 0.30164050736 S 3 1.00 196.56719662 -0.11118770940 23.405292522 0.64616007369 9.6839116702 0.44188904568 S 3 1.00 17.269736544 -0.23027421375 2.8964622160 0.73017169398 1.2553621412 0.46197222255 S 1 1.00 0.20213081492 1.0000000 S 1 1.00 0.73867910982E-01 1.0000000 P 5 1.00 1259.2085995 0.90115464252E-02 297.15626382 0.67986841689E-01 94.353387522 0.26853856488 34.176329677 0.53659649219 12.816139615 0.35633514961 P 3 1.00 6.8471029784 0.33900693119 2.7717363939 0.56809365264 1.1458418175 0.27246539884 P 1 1.00 0.30679631536 1.0000000 P 1 1.00 0.89283644115E-01 1.0000000 D 4 1.00 74.782168177 0.25755860205E-01 21.310849759 0.14536816132 7.3464792363 0.37134209859 2.5656271395 0.48002998436 D 1 1.00 0.81981773070 1.0000000 D 1 1.00 0.2460000 1.0000000 **** As 0 S 6 1.00 100146.5255400 0.14258349617E-02 15036.8617110 0.10930176963E-01 3421.2902833 0.54294174610E-01 966.16965717 0.18976078153 314.87394026 0.38775195453 108.70823790 0.30402812040 S 3 1.00 209.54238950 -0.11162094204 25.038221139 0.64697607762 10.390964343 0.44223608673 S 3 1.00 18.555090093 -0.22994190569 3.1281217449 0.73319107613 1.3884885073 0.45533653943 S 1 1.00 0.24714362141 1.0000000 S 1 1.00 0.91429428670E-01 1.0000000 P 5 1.00 1355.6443507 0.89182507898E-02 319.99929270 0.67454750717E-01 101.67734092 0.26759772110 36.886323845 0.53776844520 13.861115909 0.35992570244 P 3 1.00 7.4260666912 0.34036849637 3.0316247187 0.57030149334 1.2783078340 0.26606170238 P 1 1.00 0.37568503356 1.0000000 P 1 1.00 0.11394805454 1.0000000 D 4 1.00 84.445514539 0.24518402724E-01 24.190416102 0.14107454677 8.4045015119 0.36875228915 2.9808970748 0.48409561362 D 1 1.00 0.97909243359 1.0000000 D 1 1.00 0.2930000 1.0000000 **** Se 0 S 6 1.00 106612.2002700 0.14274889113E-02 16007.6047010 0.10943525114E-01 3642.1699707 0.54374171596E-01 1028.5912993 0.19018092947 335.30298888 0.38913021696 115.80129154 0.30620207088 S 3 1.00 222.93325020 -0.11198808009 26.726257934 0.64752124207 11.124501923 0.44241976651 S 3 1.00 19.888520061 -0.22857227762 3.3668473803 0.73591359951 1.5249277839 0.44330199577 S 1 1.00 0.29630037912 1.0000000 S 1 1.00 0.11009288974 1.0000000 P 5 1.00 1455.9068120 0.88203597043E-02 343.75101831 0.66875851967E-01 109.29554964 0.26640578080 39.707711022 0.53834928422 14.950185232 0.36303281993 P 3 1.00 8.0208962094 0.34153807025 3.2934649756 0.57257906583 1.4058602438 0.25549813222 P 1 1.00 0.45076123226 1.0000000 P 1 1.00 0.13353413325 1.0000000 D 4 1.00 94.494024044 0.23490101098D-01 27.188185260 0.13747735767D+00 9.5091567352 0.36649929124D+00 3.4170516853 0.48750989884D+00 D 1 1.00 1.1479590083 1.0000000 D 1 1.00 0.3380000 1.0000000 **** Br 0 S 6 1.00 113286.3877600 0.14283037779E-02 17009.6263030 0.10950417496E-01 3870.1842567 0.54421006604E-01 1093.0357227 0.19047907695 356.39721797 0.39024642737 123.12539643 0.30814432514 S 3 1.00 236.74084007 -0.11228065671 28.468661070 0.64775962312 11.883443722 0.44235575986 S 3 1.00 21.269633312 -0.22642576323 3.6129226841 0.73823712008 1.6626648969 0.42683868694 S 1 1.00 0.34823793232 1.0000000 S 1 1.00 0.13019031394 1.0000000 P 5 1.00 1560.2801881 0.87166669072E-02 368.47859205 0.66243637420E-01 117.22978849 0.26495610385 42.648909248 0.53839160587 16.087225096 0.36579387888 P 3 1.00 8.6352810058 0.34248787366 3.5613665502 0.57500678213 1.5292626609 0.24330394172 P 1 1.00 0.53064294848 1.0000000 P 1 1.00 0.15702758965 1.0000000 D 4 1.00 104.85518642 0.22650147581D-01 30.281143688 0.13455483230 10.651394267 0.36474454537 3.8699456233 0.49044587056 D 1 1.00 1.3240876762 1.0000000 D 1 1.00 0.3890000 1.0000000 **** Kr 0 S 6 1.00 120165.6487500 0.14294234496E-02 18042.5001690 0.10959597020E-01 4105.1800388 0.54479647470E-01 1159.4447248 0.19081239122 378.13810346 0.39140445949 130.67610045 0.31007346689 S 3 1.00 250.96373353 -0.11258604011 30.265930380 0.64816322524 12.668110757 0.44240238994 S 3 1.00 22.697940101 -0.22391964908 3.8673017398 0.74060953026 1.8013706671 0.40803658445 S 1 1.00 0.40308639136 1.0000000 S 1 1.00 0.15170527749 1.0000000 P 5 1.00 1668.5736623 0.86215009803E-02 394.13862798 0.65665506884E-01 125.46644854 0.26366576697 45.704992729 0.53867658574 17.270133229 0.36865167502 P 3 1.00 9.2699487770 0.34346189015 3.8364617719 0.57784776196 1.6467163312 0.23075615197 P 1 1.00 0.61479686489 1.0000000 P 1 1.00 0.18319467414 1.0000000 D 4 1.00 115.55868603 0.21945485333D-01 33.477985864 0.13211212879 11.834450207 0.36333306964 4.3408254894 0.49300484446 D 1 1.00 1.5079273157 1.0000000 D 1 1.00 0.4430000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-svpd-c.g94000066400000000000000000003011151303576675600203000ustar00rootroot00000000000000def2-SVPD C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 S 2 1.00 9.33521609 .64609379 1.86110704 1.37005241 S 1 1.00 .59512466 1.00000000 S 1 1.00 .26448099 1.00000000 P 2 1.00 2.45249821 .13284956 1.35403830 1.45276215 P 1 1.00 .59522394 1.00000000 D 2 1.00 1.58163766 1.49367397 .62743960 -.01070690 S 1 1.00 0.0999949 1.0 P 1 1.00 0.253726 1.0 D 1 1.00 0.299998 1.0 ! A. Hellweg, D. Rappoport, to be published. **** He 0 S 2 1.00 24.71889717 .26232950 5.35952422 .74373221 S 1 1.00 1.56023734 1.00000000 S 1 1.00 .55343668 1.00000000 P 2 1.00 6.94853275 -.26439504 3.47887085 1.62594634 P 1 1.00 1.23998485 1.00000000 S 1 1.00 0.458739 1.0 P 1 1.00 0.561558 1.0 D 1 1.00 3.96264 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Li 0 S 5 1.00 85.451043080 0.25324236000 17.875674410 1.4329803000 4.4719337600 0.90772073000 2.7154488900 0.23753913000 1.1817354400 -0.44771122000 S 1 1.00 0.42837629000 1.0000000000 S 1 1.00 0.16838543000 1.0000000000 S 1 1.00 0.10506578000 1.0000000000 S 1 1.00 0.43326330000E-01 1.0000000000 P 1 1.00 7.1346242900 0.21273138000 P 1 1.00 2.6507292800 0.38815992000 P 1 1.00 0.68766224000 1.4347271700 P 1 1.00 0.33680161000 1.0000000000 P 1 1.00 0.15852579000 1.0000000000 D 3 1.00 3.6695597600 -0.76839821000 0.63295635000 1.7744968200 0.14763175000 1.2301801800 S 1 1.00 0.0166533 1.0 P 1 1.00 0.0441184 1.0 D 1 1.00 0.0503426 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Be 0 S 5 1.00 86.81101212 1.18820240 17.98174975 1.71284790 7.76958894 1.07129590 2.77177455 -.21982450 1.14846369 -.58936217 S 1 1.00 .39330203 1.00000000 S 1 1.00 .23135414 1.00000000 S 1 1.00 .09682460 1.00000000 S 1 1.00 .05658797 1.00000000 P 2 1.00 8.77639612 2.28316930 2.91244194 2.27145280 P 1 1.00 .64524808 1.00000000 P 1 1.00 .23829384 1.00000000 P 1 1.00 .14017285 1.00000000 D 2 1.00 3.46723845 .63489064 .58304893 1.95150326 D 1 1.00 .17384257 1.00000000 S 1 1.00 0.03535 1.0 P 1 1.00 0.0555837 1.0 D 1 1.00 0.0509244 1.0 ! A. Hellweg, D. Rappoport, to be published. **** B 0 S 3 1.00 146.41098372 .75852308 31.84652451 1.61698852 12.98314672 .52609360 S 1 1.00 5.48098028 1.00000000 S 1 1.00 1.96749781 1.00000000 S 1 1.00 .68668946 1.00000000 S 1 1.00 .24674611 1.00000000 S 1 1.00 .14934320 1.00000000 P 2 1.00 16.14221491 1.11913551 4.19045214 1.15216884 P 1 1.00 1.78158518 1.00000000 P 1 1.00 .71351509 1.00000000 P 1 1.00 .32237849 1.00000000 P 1 1.00 .15324320 1.00000000 D 2 1.00 6.52130491 .20543871 2.31591148 1.42659072 D 1 1.00 .86363911 1.00000000 D 1 1.00 .37498583 1.00000000 D 1 1.00 .14209836 1.00000000 F 3 1.00 2.21866183 .81087004 .74288816 1.75975495 .39772732 .33568155 S 1 1.00 0.0870533 1.0 P 1 1.00 0.0788486 1.0 D 1 1.00 0.0670086 1.0 F 1 1.00 0.18943 1.0 ! A. Hellweg, D. Rappoport, to be published. **** C 0 S 3 1.00 281.47693316 .48911748 59.86260691 1.52506644 23.28284492 .53278071 S 1 1.00 9.43365439 1.00000000 S 1 1.00 3.31157947 1.00000000 S 1 1.00 1.07438579 1.00000000 S 1 1.00 .40591700 1.00000000 S 1 1.00 .20682782 1.00000000 P 2 1.00 24.79432276 1.27505829 6.37908678 1.30659648 P 1 1.00 2.73619827 1.00000000 P 1 1.00 1.13180785 1.00000000 P 1 1.00 .49171280 1.00000000 P 1 1.00 .23760591 1.00000000 D 2 1.00 9.06768796 .47011119 3.41167689 1.34112442 D 1 1.00 1.41501615 1.00000000 D 1 1.00 .58793486 1.00000000 D 1 1.00 .25753087 1.00000000 F 3 1.00 2.38701735 .79093613 1.16067992 1.39179984 .55289817 .10532469 S 1 1.00 0.113357 1.0 P 1 1.00 0.160116 1.0 D 1 1.00 0.101879 1.0 F 1 1.00 0.301853 1.0 ! A. Hellweg, D. Rappoport, to be published. **** N 0 S 3 1.00 291.18394257 .56533084 62.03053238 1.37490932 21.98113229 .28294012 S 1 1.00 9.06711534 1.00000000 S 1 1.00 3.60654848 1.00000000 S 1 1.00 1.37284474 1.00000000 S 1 1.00 .63709085 1.00000000 S 1 1.00 .26907231 1.00000000 P 2 1.00 34.12169197 1.03739350 8.66927085 .98879118 P 1 1.00 3.96958444 1.00000000 P 1 1.00 1.67569027 1.00000000 P 1 1.00 .69769401 1.00000000 P 1 1.00 .33582544 1.00000000 D 2 1.00 12.72717340 .53636257 5.02916611 1.31247449 D 1 1.00 2.09125025 1.00000000 D 1 1.00 .85902043 1.00000000 D 1 1.00 .35068479 1.00000000 F 3 1.00 3.46865369 .90354051 1.66865042 1.65562725 .80947600 .24984638 S 1 1.00 0.14728 1.0 P 1 1.00 0.211689 1.0 D 1 1.00 0.17172 1.0 F 1 1.00 0.432075 1.0 ! A. Hellweg, D. Rappoport, to be published. **** O 0 S 3 1.00 364.91291000 .58060367 77.38709400 1.40179849 24.30170600 .34994578 S 1 1.00 8.43695450 1.00000000 S 1 1.00 3.15279410 1.00000000 S 1 1.00 1.57754300 1.00000000 S 1 1.00 .78178244 1.00000000 S 1 1.00 .31652679 1.00000000 P 2 1.00 56.73594800 1.06024410 14.99721700 1.20038258 P 1 1.00 5.64281160 1.00000000 P 1 1.00 2.40692198 1.00000000 P 1 1.00 1.02640596 1.00000000 P 1 1.00 .43769977 1.00000000 D 2 1.00 12.44682100 1.13716995 6.12169170 .77017590 D 1 1.00 2.71029490 1.00000000 D 1 1.00 1.15240610 1.00000000 D 1 1.00 .41386174 1.00000000 F 3 1.00 4.77935390 .25251741 2.32046420 1.78671278 1.09128040 .32923623 S 1 1.00 0.134036 1.0 P 1 1.00 0.194698 1.0 D 1 1.00 0.199384 1.0 F 1 1.00 0.417082 1.0 ! A. Hellweg, D. Rappoport, to be published. **** F 0 S 3 1.00 423.09461295 .76390649 94.25656621 1.36572654 32.83700743 .46102666 S 1 1.00 11.82804368 1.00000000 S 1 1.00 4.57669070 1.00000000 S 1 1.00 2.03364328 1.00000000 S 1 1.00 .98129033 1.00000000 S 1 1.00 .39644813 1.00000000 P 2 1.00 53.94494177 1.59714200 14.01875386 1.12931208 P 1 1.00 4.90086412 1.00000000 P 1 1.00 2.53312778 1.00000000 P 1 1.00 1.17650888 1.00000000 P 1 1.00 .52636887 1.00000000 D 2 1.00 25.04696132 .59910575 9.58418954 1.00663766 D 1 1.00 3.48946293 1.00000000 D 1 1.00 1.58103228 1.00000000 D 1 1.00 .50968658 1.00000000 F 3 1.00 6.51676748 .17116274 3.08300338 1.44883740 1.43439592 .43282911 S 1 1.00 0.171183 1.0 P 1 1.00 0.231737 1.0 D 1 1.00 0.263061 1.0 F 1 1.00 0.533044 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ne 0 S 3 1.00 626.227 1.00000 141.090 1.75948 29.4706 1.05065 S 1 1.00 11.3204 1.00000 S 1 1.00 4.62065 1.00000 S 1 1.00 1.88601 1.00000 S 1 1.00 1.09986 1.00000 S 1 1.00 0.506496 1.00000 P 2 1.00 89.1569 1.00000 25.1456 2.33909 P 1 1.00 8.54541 1.00000 P 1 1.00 3.87801 1.00000 P 1 1.00 1.61638 1.00000 P 1 1.00 0.676412 1.00000 D 2 1.00 25.0470 0.701458 9.58419 0.991667 D 1 1.00 4.56241 1.00000 D 1 1.00 2.14273 1.00000 D 1 1.00 0.627853 1.00000 F 3 1.00 9.17098 1.00000 4.20953 3.18117 1.90355 1.31756 S 1 1.00 0.230912 1.0 P 1 1.00 0.419506 1.0 D 1 1.00 0.42459 1.0 F 1 1.00 0.74145 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Na 0 S 2 1.00 201.74164995 0.57112470 73.79470434 0.43608986 S 2 1.00 19.06647808 -7.14313110 11.83314899 0.63306458 S 2 1.00 3.99344178 1.22750170 2.04817413 1.00271106 S 1 1.00 .87822957 -0.37019479 S 1 1.00 .32407748 1.00000000 S 1 1.00 .13272325 1.00000000 S 1 1.00 .05461924 1.00000000 P 4 1.00 51.32393777 -0.89146236 16.87153399 0.11479756 5.40611083 1.89299339 2.39100128 0.63784622 P 1 1.00 .94066907 1.00000000 P 1 1.00 .45560032 1.00000000 P 1 1.00 .12639747 1.00000000 P 1 1.00 .07481904 1.00000000 D 3 1.00 17.85350965 1.70262148 7.21367749 1.69792091 2.72042690 1.18092165 D 1 1.00 .78852648 1.00000000 D 1 1.00 .17163209 1.00000000 F 1 1.00 2.11932664 1.00000000 F 1 1.00 .63654146 1.00000000 S 1 1.00 0.0389462 1.0 P 1 1.00 0.049378 1.0 D 1 1.00 0.0824339 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mg 0 S 2 1.00 217.7794018 0.5711247 76.52051458 0.4360898 S 2 1.00 28.51973844 -7.1470653 11.71043999 0.6330645 S 2 1.00 5.360094900 1.6696926 2.127639720 0.5861294 S 1 1.00 .9078501000 1.0000000 S 1 1.00 .3746235100 1.0000000 S 1 1.00 .1696662600 1.0000000 S 1 1.00 .0825810600 1.0000000 P 4 1.00 50.48164301 -1.0590061 13.40344564 0.6834561 5.530669400 1.8330461 3.253334940 0.1774626 P 1 1.00 1.154772780 1.0000000 P 1 1.00 .6792781100 1.0000000 P 1 1.00 .2671553300 1.0000000 P 1 1.00 .1078411300 1.0000000 D 3 1.00 22.44625109 1.9374331 7.663470612 1.8587155 4.040950767 0.5243518 D 1 1.00 .9860407346 1.0000000 D 1 1.00 .1692450519 1.0000000 F 1 1.00 .9737840700 1.0000000 S 1 1.00 0.0227097 1.0 P 1 1.00 0.058811 1.0 D 1 1.00 0.0489305 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Al 0 S 3 1.00 300.70420000 1.18256078 104.82771000 .75032101 40.61713600 .78924033 S 1 1.00 16.22645300 1.00000000 S 1 1.00 6.81052490 1.00000000 S 1 1.00 3.10160330 1.00000000 S 1 1.00 1.29231030 1.00000000 S 1 1.00 .60814018 1.00000000 S 1 1.00 .26726985 1.00000000 S 1 1.00 .14466385 1.00000000 P 3 1.00 77.97510800 -.82198532 9.55563635 .83563139 5.62096256 1.80463505 P 1 1.00 2.19926770 1.00000000 P 1 1.00 .85134663 1.00000000 P 1 1.00 .34984438 1.00000000 P 1 1.00 .16734354 1.00000000 D 3 1.00 35.79413300 .86201923 12.01432900 1.40646258 4.40139680 .59250754 D 1 1.00 2.10813750 1.00000000 D 1 1.00 .96561981 1.00000000 D 1 1.00 .44612743 1.00000000 D 1 1.00 .19549324 1.00000000 F 1 1.00 1.93789568 1.00000000 F 2 1.00 .37925249 .25942180 .24982981 -.08455754 S 1 1.00 0.0601192 1.0 P 1 1.00 0.0880988 1.0 D 1 1.00 0.123918 1.0 F 1 1.00 0.1305 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Si 0 S 3 1.00 252.95316000 1.51090391 93.61980100 -.11996911 34.90955700 -.50047579 S 1 1.00 11.18095300 1.00000000 S 1 1.00 6.52098190 1.00000000 S 1 1.00 3.38219430 1.00000000 S 1 1.00 1.32509420 1.00000000 S 1 1.00 .51925936 1.00000000 S 1 1.00 .24523251 1.00000000 S 1 1.00 .12935530 1.00000000 P 3 1.00 81.94488700 -.64542929 9.83495350 1.54270173 4.83763590 .33931377 P 1 1.00 1.77864770 -.99311150 P 1 1.00 .69339970 1.00000000 P 1 1.00 .40788218 1.00000000 P 1 1.00 .15632603 1.51139817 D 3 1.00 47.16636000 .78720200 15.00007800 1.80566812 3.96467760 .70726547 D 1 1.00 2.33216330 -.30684335 D 1 1.00 .65273451 1.00000000 D 1 1.00 .36848652 1.00000000 D 1 1.00 .15916560 1.00000000 F 1 1.00 2.58191110 .08379133 F 2 1.00 .61244748 1.91327985 .32303395 .30322173 S 1 1.00 0.0638293 1.0 P 1 1.00 0.0839998 1.0 D 1 1.00 0.0705389 1.0 F 1 1.00 0.173124 1.0 ! A. Hellweg, D. Rappoport, to be published. **** P 0 S 3 1.00 299.02239127 1.18280040 105.53104017 .06130569 38.45666140 -.67542636 S 1 1.00 13.18151043 1.00000000 S 1 1.00 7.67135153 1.00000000 S 1 1.00 4.03409415 1.00000000 S 1 1.00 1.69455023 1.00000000 S 1 1.00 .72764573 1.00000000 S 1 1.00 .31718400 1.00000000 S 1 1.00 .16358306 1.00000000 P 3 1.00 89.31440733 -.61569414 12.45122715 1.30267720 6.18569317 .37332846 P 1 1.00 2.20221854 -.53223460 P 1 1.00 .87430756 1.00000000 P 1 1.00 .52560287 .50000186 P 1 1.00 .20942777 .49999414 D 3 1.00 54.52241961 .63626601 17.58552162 1.54574911 5.05626997 .48209388 D 1 1.00 2.78509427 .11242962 D 1 1.00 .86436165 1.00000000 D 1 1.00 .48264476 1.00000000 D 1 1.00 .20388351 1.00000000 F 1 1.00 3.34501984 1.00000000 F 2 1.00 .86641104 1.93653653 .43258777 .47879898 S 1 1.00 0.0987803 1.0 P 1 1.00 0.128837 1.0 D 1 1.00 0.109402 1.0 F 1 1.00 0.239521 1.0 ! A. Hellweg, D. Rappoport, to be published. **** S 0 S 3 1.00 345.09162253 1.48919937 117.44227934 .17581282 42.00376580 -1.09169378 S 1 1.00 15.18206785 1.00000000 S 1 1.00 8.82172115 1.00000000 S 1 1.00 4.68599401 1.00000000 S 1 1.00 2.06400626 1.00000000 S 1 1.00 .93603209 1.00000000 S 1 1.00 .38913549 1.00000000 S 1 1.00 .19781082 1.00000000 P 3 1.00 96.68392766 -.79923793 15.06750080 1.54346023 7.53375044 .43808368 P 1 1.00 2.62578939 1.00000000 P 1 1.00 1.17330564 1.00000000 P 1 1.00 .63125153 1.00000000 P 1 1.00 .32454873 1.00000000 D 3 1.00 61.87847923 1.07123562 20.17096523 1.70422469 6.14786234 .55602682 D 1 1.00 3.23802524 1.00000000 D 1 1.00 1.11538470 1.00000000 D 1 1.00 .60336661 1.00000000 D 1 1.00 .24224219 1.00000000 F 1 1.00 4.12518509 1.00000000 F 2 1.00 1.13232061 2.11288130 .52933986 .58306401 S 1 1.00 0.0856047 1.0 P 1 1.00 0.124604 1.0 D 1 1.00 0.117058 1.0 F 1 1.00 0.23718 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cl 0 S 3 1.00 385.89005709 1.48825989 130.70883193 -.17009471 46.53749429 -.73044381 S 1 1.00 17.24640258 1.00000000 S 1 1.00 9.27291906 1.00000000 S 1 1.00 5.01917584 1.00000000 S 1 1.00 2.34352355 1.00000000 S 1 1.00 1.15830222 1.00000000 S 1 1.00 .56062866 1.00000000 S 1 1.00 .26445562 1.00000000 P 3 1.00 97.85776348 -.75584284 17.00509146 1.59383591 10.00299497 .27403007 P 1 1.00 3.12161431 -8.01712910 P 1 1.00 1.38917704 1.00000000 P 1 1.00 .81716296 1.00000000 P 1 1.00 .36897742 1.00000000 D 3 1.00 72.64014563 .69836327 23.83957402 .98150402 7.41751454 .36971355 D 1 1.00 4.09677307 1.11137938 D 1 1.00 1.37427303 1.00000000 D 1 1.00 .76852231 1.00000000 D 1 1.00 .29102728 1.00000000 F 1 1.00 5.11540688 1.00000000 F 2 1.00 1.46396661 1.71390252 .66657108 .70983780 S 1 1.00 0.10549 1.0 P 1 1.00 0.157925 1.0 D 1 1.00 0.15252 1.0 F 1 1.00 0.295064 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ar 0 S 3 1.00 581.184 -1.01628 165.101 3.18488 60.0502 -0.287131 S 1 1.00 15.2676 1.00000 S 1 1.00 7.87286 1.00000 S 1 1.00 4.81212 1.00000 S 1 1.00 2.51481 1.00000 S 1 1.00 1.43151 1.00000 S 1 1.00 0.683774 1.00000 S 1 1.00 0.286715 1.00000 P 3 1.00 95.7281 -1.19798 23.7126 2.12472 9.50489 0.475059 P 1 1.00 3.87991 1.00000 P 1 1.00 2.08975 1.00000 P 1 1.00 1.12555 1.00000 P 1 1.00 0.558344 1.00000 D 3 1.00 82.5392 1.09088 26.2760 2.11882 9.40744 -0.0599555 D 1 1.00 3.91259 1.00000 D 1 1.00 1.62726 1.00000 D 1 1.00 0.949905 1.00000 D 1 1.00 0.347932 1.00000 F 1 1.00 6.02016 1.00000 F 2 1.00 1.78948 1.00000 0.790978 0.558162 S 1 1.00 0.0425875 1.0 P 1 1.00 0.240126 1.0 D 1 1.00 0.209825 1.0 F 1 1.00 0.37158 1.0 ! A. Hellweg, D. Rappoport, to be published. **** K 0 S 4 1.00 81.106186230 -1.23750809 34.061749610 1.32484700 15.198170280 1.16453016 6.5133964400 -0.557842690 S 1 1.00 2.5186457100 1.41422068 S 1 1.00 1.3393898600 -1.85274778 S 1 1.00 0.69708279000 1.00000000 S 1 1.00 0.37525235000 1.00000000 S 1 1.00 0.20700377000 1.00000000 S 1 1.00 0.12853991000 1.00000000 S 1 1.00 0.06887325000 1.00000000 P 3 1.00 14.829346270 1.04707883 6.3928861500 -1.18158996 2.1831211800 0.534363240 P 1 1.00 1.3086062000 1.38930508 P 1 1.00 0.64604981000 1.00000000 P 1 1.00 0.29354543000 1.00000000 P 1 1.00 0.15461833000 1.00000000 P 1 1.00 0.06900262000 1.00000000 D 1 1.00 1.5509774194 -0.25128516 D 1 1.00 0.91459535715 1.66728717 D 1 1.00 0.39001165505 0.39829447 D 1 1.00 0.20058194709 1.00000000 F 1 1.00 0.94199097682 1.00000000 F 1 1.00 0.34961847544 1.00000000 S 1 1.00 0.020647 1.0 P 1 1.00 0.0278053 1.0 D 1 1.00 0.112388 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ca 0 S 4 1.00 84.490299430 -0.86023361000 34.331564080 1.3200027000 15.849273960 1.0959667300 6.7833674900 -1.7924790000 S 1 1.00 2.1576791200 1.0000000000 S 1 1.00 1.1754129400 1.0000000000 S 1 1.00 0.64031559000 1.0000000000 S 1 1.00 0.34881704000 1.0000000000 S 1 1.00 0.19002087000 1.0000000000 S 1 1.00 0.98513550000E-01 1.0000000000 S 1 1.00 0.57932160000E-01 1.0000000000 P 1 1.00 17.157940518 1.0012887000 P 1 1.00 7.1179411609 -1.1784609700 P 1 1.00 2.5339748664 0.58549908000 P 1 1.00 1.3994443507 1.3918556300 P 1 1.00 0.82938602491 1.0000000000 P 1 1.00 0.31787869000 1.0000000000 P 1 1.00 0.12100676033 1.0000000000 P 1 1.00 0.58498883518E-01 1.0000000000 D 1 1.00 35.598641680 1.0774896600 D 1 1.00 9.9596823406 -0.27896095000 D 1 1.00 2.1166832883 1.0000000000 D 1 1.00 0.90192624985 1.6949808300 D 1 1.00 0.35204769552 -0.89306030000E-01 D 1 1.00 0.11307229795 1.0000000000 F 1 1.00 2.1138607609 1.0000000000 F 1 1.00 0.74798521407 1.0000000000 S 1 1.00 0.0175326 1.0 P 1 1.00 0.0386742 1.0 D 1 1.00 0.0336867 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sc 0 S 1 1.00 13.1191 1.0 S 1 1.00 6.68608 1.0 S 1 1.00 3.34881 1.0 S 1 1.00 1.60974 1.0 S 1 1.00 0.874205 1.0 S 1 1.00 0.429772 1.0 S 1 1.00 0.193282 1.0 S 1 1.00 0.10542 1.0 S 1 1.00 0.0500531 1.0 P 1 1.00 36.9825 1.0 P 1 1.00 12.2579 1.0 P 1 1.00 6.12898 1.0 P 1 1.00 2.1008 1.0 P 1 1.00 1.14576 1.0 P 1 1.00 0.634029 1.0 P 1 1.00 0.325517 1.0 P 1 1.00 0.158713 1.0 P 1 1.00 0.0859567 1.0 D 1 1.00 17.2547 1.0 D 1 1.00 6.80819 1.0 D 1 1.00 3.3846 1.0 D 1 1.00 1.2727 1.0 D 1 1.00 0.583944 1.0 D 1 1.00 0.211175 1.0 F 1 1.00 2.88926 1.0 F 1 1.00 1.17376 1.0 F 1 1.00 0.735426 1.0 F 1 1.00 0.392188 1.0 G 1 1.00 3.74815 1.0 G 1 1.00 1.09267 1.0 G 1 1.00 0.566377 1.0 H 1 1.00 2.52617 1.0 H 1 1.00 0.700543 1.0 S 1 1.00 0.0240583 1.0 P 1 1.00 0.0502847 1.0 D 1 1.00 0.0126832 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ti 0 S 1 1.00 16.1322 1.0 S 1 1.00 8.37585 1.0 S 1 1.00 3.87833 1.0 S 1 1.00 1.74798 1.0 S 1 1.00 0.968021 1.0 S 1 1.00 0.474392 1.0 S 1 1.00 0.216178 1.0 S 1 1.00 0.115797 1.0 S 1 1.00 0.0556201 1.0 P 1 1.00 40.8907 1.0 P 1 1.00 13.3082 1.0 P 1 1.00 6.52373 1.0 P 1 1.00 2.56502 1.0 P 1 1.00 1.21 1.0 P 1 1.00 0.662797 1.0 P 1 1.00 0.33113 1.0 P 1 1.00 0.165698 1.0 P 1 1.00 0.0745742 1.0 D 1 1.00 18.829 1.0 D 1 1.00 7.2698 1.0 D 1 1.00 3.36913 1.0 D 1 1.00 1.05873 1.0 D 1 1.00 0.687327 1.0 D 1 1.00 0.269227 1.0 F 1 1.00 3.31888 1.0 F 1 1.00 1.31795 1.0 F 1 1.00 0.687651 1.0 F 1 1.00 0.300562 1.0 G 1 1.00 5.0176 1.0 G 1 1.00 1.45179 1.0 G 1 1.00 0.547669 1.0 H 1 1.00 2.76823 1.0 H 1 1.00 1.02944 1.0 S 1 1.00 0.0191326 1.0 P 1 1.00 0.0456727 1.0 D 1 1.00 0.0664243 1.0 ! A. Hellweg, D. Rappoport, to be published. **** V 0 S 1 1.00 18.4195 1.0 S 1 1.00 9.07184 1.0 S 1 1.00 4.26702 1.0 S 1 1.00 1.87285 1.0 S 1 1.00 1.081 1.0 S 1 1.00 0.52 1.0 S 1 1.00 0.2396 1.0 S 1 1.00 0.126015 1.0 S 1 1.00 0.0608133 1.0 P 1 1.00 45.4577 1.0 P 1 1.00 15.161 1.0 P 1 1.00 7.58065 1.0 P 1 1.00 2.80675 1.0 P 1 1.00 1.50683 1.0 P 1 1.00 0.683468 1.0 P 1 1.00 0.34172 1.0 P 1 1.00 0.170872 1.0 P 1 1.00 0.0787378 1.0 D 1 1.00 20.6041 1.0 D 1 1.00 7.93551 1.0 D 1 1.00 3.90435 1.0 D 1 1.00 1.29505 1.0 D 1 1.00 0.705963 1.0 D 1 1.00 0.321548 1.0 F 1 1.00 3.80111 1.0 F 1 1.00 1.50266 1.0 F 1 1.00 0.939418 1.0 F 1 1.00 0.413568 1.0 G 1 1.00 6.19809 1.0 G 1 1.00 1.85393 1.0 G 1 1.00 0.645377 1.0 H 1 1.00 3.60589 1.0 H 1 1.00 1.44948 1.0 S 1 1.00 0.0216514 1.0 P 1 1.00 0.040292 1.0 D 1 1.00 0.166341 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cr 0 S 1 1.00 21.5267 1.0 S 1 1.00 10.3712 1.0 S 1 1.00 4.56688 1.0 S 1 1.00 2.14745 1.0 S 1 1.00 1.31496 1.0 S 1 1.00 0.60863 1.0 S 1 1.00 0.273793 1.0 S 1 1.00 0.13789 1.0 S 1 1.00 0.066232 1.0 P 1 1.00 50.8137 1.0 P 1 1.00 17.6306 1.0 P 1 1.00 8.83848 1.0 P 1 1.00 3.01204 1.0 P 1 1.00 1.50683 1.0 P 1 1.00 0.780071 1.0 P 1 1.00 0.39 1.0 P 1 1.00 0.194164 1.0 P 1 1.00 0.0893499 1.0 D 1 1.00 22.491 1.0 D 1 1.00 8.68339 1.0 D 1 1.00 4.876 1.0 D 1 1.00 1.77323 1.0 D 1 1.00 0.727409 1.0 D 1 1.00 0.281726 1.0 F 1 1.00 4.34243 1.0 F 1 1.00 1.8839 1.0 F 1 1.00 0.996559 1.0 F 1 1.00 0.387201 1.0 G 1 1.00 7.16622 1.0 G 1 1.00 2.2633 1.0 G 1 1.00 0.527508 1.0 H 1 1.00 4.04665 1.0 H 1 1.00 1.80379 1.0 S 1 1.00 0.0411822 1.0 P 1 1.00 0.0613279 1.0 D 1 1.00 0.132055 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mn 0 S 1 1.00 25.1561 1.0 S 1 1.00 11.8291 1.0 S 1 1.00 5.22115 1.0 S 1 1.00 2.38371 1.0 S 1 1.00 1.37891 1.0 S 1 1.00 0.679085 1.0 S 1 1.00 0.292537 1.0 S 1 1.00 0.14225 1.0 S 1 1.00 0.07094 1.0 P 1 1.00 54.3682 1.0 P 1 1.00 18.5871 1.0 P 1 1.00 9.29359 1.0 P 1 1.00 3.27189 1.0 P 1 1.00 1.70361 1.0 P 1 1.00 0.68676 1.0 P 1 1.00 0.34333 1.0 P 1 1.00 0.171676 1.0 P 1 1.00 0.0878732 1.0 D 1 1.00 24.6105 1.0 D 1 1.00 9.4786 1.0 D 1 1.00 5.45156 1.0 D 1 1.00 2.11125 1.0 D 1 1.00 0.914517 1.0 D 1 1.00 0.414559 1.0 F 1 1.00 4.87287 1.0 F 1 1.00 2.16296 1.0 F 1 1.00 1.03112 1.0 F 1 1.00 0.493268 1.0 G 1 1.00 8.60616 1.0 G 1 1.00 2.69337 1.0 G 1 1.00 0.780561 1.0 H 1 1.00 4.69682 1.0 H 1 1.00 2.0794 1.0 S 1 1.00 0.0357681 1.0 P 1 1.00 0.0415982 1.0 D 1 1.00 0.352793 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Fe 0 S 1 1.00 27.4596 1.0 S 1 1.00 13.2303 1.0 S 1 1.00 5.90402 1.0 S 1 1.00 2.97371 1.0 S 1 1.00 1.48684 1.0 S 1 1.00 0.743432 1.0 S 1 1.00 0.327189 1.0 S 1 1.00 0.157 1.0 S 1 1.00 0.0767164 1.0 P 1 1.00 57.7993 1.0 P 1 1.00 20.9803 1.0 P 1 1.00 10.4902 1.0 P 1 1.00 3.47258 1.0 P 1 1.00 1.80225 1.0 P 1 1.00 0.78249 1.0 P 1 1.00 0.3921 1.0 P 1 1.00 0.196064 1.0 P 1 1.00 0.100531 1.0 D 1 1.00 26.8651 1.0 D 1 1.00 10.6016 1.0 D 1 1.00 5.24267 1.0 D 1 1.00 1.98288 1.0 D 1 1.00 0.920123 1.0 D 1 1.00 0.444828 1.0 F 1 1.00 5.4577 1.0 F 1 1.00 2.53889 1.0 F 1 1.00 1.11352 1.0 F 1 1.00 0.532752 1.0 G 1 1.00 9.93541 1.0 G 1 1.00 3.14914 1.0 G 1 1.00 0.844888 1.0 H 1 1.00 5.70857 1.0 H 1 1.00 2.51445 1.0 S 1 1.00 0.0420368 1.0 P 1 1.00 0.0667408 1.0 D 1 1.00 0.204043 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Co 0 S 1 1.00 30.7127 1.0 S 1 1.00 14.7617 1.0 S 1 1.00 6.80741 1.0 S 1 1.00 3.17452 1.0 S 1 1.00 1.58785 1.0 S 1 1.00 0.793555 1.0 S 1 1.00 0.365003 1.0 S 1 1.00 0.175 1.0 S 1 1.00 0.0766618 1.0 P 1 1.00 64.5928 1.0 P 1 1.00 24.6519 1.0 P 1 1.00 12.326 1.0 P 1 1.00 3.82344 1.0 P 1 1.00 1.88294 1.0 P 1 1.00 0.8402 1.0 P 1 1.00 0.427 1.0 P 1 1.00 0.227861 1.0 P 1 1.00 0.106967 1.0 D 1 1.00 29.396 1.0 D 1 1.00 11.572 1.0 D 1 1.00 6.66651 1.0 D 1 1.00 2.73963 1.0 D 1 1.00 1.1384 1.0 D 1 1.00 0.492944 1.0 F 1 1.00 6.08844 1.0 F 1 1.00 2.99224 1.0 F 1 1.00 1.4438 1.0 F 1 1.00 0.63966 1.0 G 1 1.00 11.3227 1.0 G 1 1.00 3.64421 1.0 G 1 1.00 0.986361 1.0 H 1 1.00 6.53927 1.0 H 1 1.00 3.00791 1.0 S 1 1.00 0.0401716 1.0 P 1 1.00 0.0749191 1.0 D 1 1.00 0.228262 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ni 0 S 1 1.00 34.2679 1.0 S 1 1.00 16.5106 1.0 S 1 1.00 7.76362 1.0 S 1 1.00 3.45047 1.0 S 1 1.00 1.73285 1.0 S 1 1.00 0.866228 1.0 S 1 1.00 0.417353 1.0 S 1 1.00 0.196 1.0 S 1 1.00 0.0792658 1.0 P 1 1.00 68.6851 1.0 P 1 1.00 26.7829 1.0 P 1 1.00 13.3914 1.0 P 1 1.00 4.2764 1.0 P 1 1.00 1.9745 1.0 P 1 1.00 0.830956 1.0 P 1 1.00 0.412243 1.0 P 1 1.00 0.219316 1.0 P 1 1.00 0.111574 1.0 D 1 1.00 32.7031 1.0 D 1 1.00 13.2305 1.0 D 1 1.00 6.66815 1.0 D 1 1.00 2.59586 1.0 D 1 1.00 1.19935 1.0 D 1 1.00 0.541767 1.0 F 1 1.00 6.74007 1.0 F 1 1.00 3.39732 1.0 F 1 1.00 1.52989 1.0 F 1 1.00 0.674841 1.0 G 1 1.00 12.8245 1.0 G 1 1.00 4.12046 1.0 G 1 1.00 1.07973 1.0 H 1 1.00 7.3849 1.0 H 1 1.00 3.41227 1.0 S 1 1.00 0.0362783 1.0 P 1 1.00 0.0564447 1.0 D 1 1.00 0.154658 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cu 0 S 1 1.00 36.6845 1.0 S 1 1.00 18.0224 1.0 S 1 1.00 8.68339 1.0 S 1 1.00 3.85072 1.0 S 1 1.00 1.92093 1.0 S 1 1.00 0.968853 1.0 S 1 1.00 0.486998 1.0 S 1 1.00 0.229 1.0 S 1 1.00 0.0805763 1.0 P 1 1.00 70.9822 1.0 P 1 1.00 31.1314 1.0 P 1 1.00 15.5657 1.0 P 1 1.00 4.65986 1.0 P 1 1.00 2.21168 1.0 P 1 1.00 0.915491 1.0 P 1 1.00 0.443714 1.0 P 1 1.00 0.244509 1.0 P 1 1.00 0.129265 1.0 D 1 1.00 36.3665 1.0 D 1 1.00 14.4476 1.0 D 1 1.00 7.04662 1.0 D 1 1.00 2.69169 1.0 D 1 1.00 1.08555 1.0 D 1 1.00 0.474946 1.0 F 1 1.00 7.33524 1.0 F 1 1.00 3.46926 1.0 F 1 1.00 1.40493 1.0 F 1 1.00 0.575394 1.0 G 1 1.00 13.4372 1.0 G 1 1.00 4.33064 1.0 G 1 1.00 0.942651 1.0 H 1 1.00 7.54769 1.0 H 1 1.00 3.45734 1.0 S 1 1.00 0.0409979 1.0 P 1 1.00 0.0747792 1.0 D 1 1.00 0.143497 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Zn 0 S 1 1.00 39.1765 1.0 S 1 1.00 19.721 1.0 S 1 1.00 9.68856 1.0 S 1 1.00 4.27871 1.0 S 1 1.00 2.10127 1.0 S 1 1.00 1.05758 1.0 S 1 1.00 0.532373 1.0 S 1 1.00 0.248538 1.0 S 1 1.00 0.0867137 1.0 P 1 1.00 75.438 1.0 P 1 1.00 34.2827 1.0 P 1 1.00 17.1413 1.0 P 1 1.00 5.1669 1.0 P 1 1.00 2.49603 1.0 P 1 1.00 0.998701 1.0 P 1 1.00 0.493157 1.0 P 1 1.00 0.25456 1.0 P 1 1.00 0.122282 1.0 D 1 1.00 44.5694 1.0 D 1 1.00 16.0024 1.0 D 1 1.00 8.4958 1.0 D 1 1.00 3.07418 1.0 D 1 1.00 1.50247 1.0 D 1 1.00 0.631261 1.0 F 1 1.00 8.05537 1.0 F 1 1.00 4.1158 1.0 F 1 1.00 1.75052 1.0 F 1 1.00 0.758588 1.0 G 1 1.00 15.3765 1.0 G 1 1.00 5.03621 1.0 G 1 1.00 1.28913 1.0 H 1 1.00 8.87642 1.0 H 1 1.00 4.09814 1.0 S 1 1.00 0.0519722 1.0 P 1 1.00 0.0656557 1.0 D 1 1.00 0.491624 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ga 0 S 1 1.00 55.38833600 1.00000000 S 1 1.00 28.66100100 1.00000000 S 1 1.00 11.18524400 1.00000000 S 1 1.00 5.08411783 1.00000000 S 1 1.00 3.53063738 1.00000000 S 1 1.00 1.57362310 1.00000000 S 1 1.00 .62019112 1.00000000 S 1 1.00 .41612648 1.00000000 S 1 1.00 .18524680 1.00000000 S 1 1.00 .07891297 1.00000000 P 1 1.00 41.35080018 1.00000000 P 1 1.00 27.56720012 1.00000000 P 1 1.00 6.35176283 1.00000000 P 1 1.00 3.43187842 1.00000000 P 1 1.00 1.72860306 1.00000000 P 1 1.00 1.20212412 1.00000000 P 1 1.00 .83599435 1.00000000 P 1 1.00 .38869020 1.00000000 P 1 1.00 .14359747 1.00000000 D 2 1.00 113.14225000 -.03337245 31.03249200 1.25841881 D 1 1.00 8.26290100 1.00000000 D 1 1.00 2.55995330 1.00000000 D 1 1.00 1.36491480 1.00000000 D 1 1.00 .82483856 1.00000000 D 1 1.00 .41745192 1.00000000 D 1 1.00 .19057345 1.00000000 F 2 1.00 76.08465924 -.40316365 9.73887532 1.00245201 F 1 1.00 2.51193572 1.00000000 F 1 1.00 1.41529035 1.00000000 F 2 1.00 .45130423 1.37043873 .23682010 .72729864 G 2 1.00 18.32230794 1.01074910 5.93531424 .44760739 G 1 1.00 1.70577869 1.00000000 G 1 1.00 .51916968 1.00000000 S 1 1.00 0.0552631 1.0 P 1 1.00 0.0400714 1.0 D 1 1.00 0.0941722 1.0 F 1 1.00 0.149625 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ge 0 S 1 1.00 63.52744568 1.00000000 S 1 1.00 33.02360302 1.00000000 S 1 1.00 12.80956632 1.00000000 S 1 1.00 5.43282816 1.00000000 S 1 1.00 4.37760584 1.00000000 S 1 1.00 1.80385930 1.00000000 S 1 1.00 .71117340 1.00000000 S 1 1.00 .47811816 1.00000000 S 1 1.00 .21264463 1.00000000 S 1 1.00 .09074835 1.00000000 P 1 1.00 44.31849393 1.00000000 P 1 1.00 29.54566262 1.00000000 P 1 1.00 6.54962741 1.00000000 P 1 1.00 3.92859572 1.00000000 P 1 1.00 1.95976807 1.00000000 P 1 1.00 1.30651205 1.00000000 P 1 1.00 .43467935 1.00000000 P 1 1.00 .22498891 1.00000000 P 1 1.00 .09533224 1.00000000 D 2 1.00 129.54241354 -.11553588 35.37475754 1.50006113 D 1 1.00 9.00766598 1.00000000 D 1 1.00 2.92993319 1.00000000 D 1 1.00 1.57131878 1.00000000 D 1 1.00 .95007078 1.00000000 D 1 1.00 .47607796 1.00000000 D 1 1.00 .20880765 1.00000000 F 2 1.00 81.51939766 -.41433903 10.62837474 1.03220719 F 1 1.00 2.87988043 1.00000000 F 1 1.00 1.30952965 1.00000000 F 2 1.00 .52866445 1.49348530 .25984182 .57532109 G 2 1.00 20.22323040 1.64027713 6.52793590 .66603472 G 1 1.00 2.09470818 1.00000000 G 1 1.00 .56623179 1.00000000 S 1 1.00 0.0529983 1.0 P 1 1.00 0.0221514 1.0 D 1 1.00 0.151341 1.0 F 1 1.00 0.168261 1.0 ! A. Hellweg, D. Rappoport, to be published. **** As 0 S 1 1.00 83.55947554 1.00000000 S 1 1.00 35.70335752 1.00000000 S 1 1.00 15.19334653 1.00000000 S 1 1.00 6.07401931 1.00000000 S 1 1.00 4.35942691 1.00000000 S 1 1.00 1.98323923 1.00000000 S 1 1.00 .65554611 1.00000000 S 1 1.00 .41698313 1.00000000 S 1 1.00 .20778284 1.00000000 S 1 1.00 .10466318 1.00000000 P 1 1.00 48.11500640 1.00000000 P 1 1.00 30.55988587 1.00000000 P 1 1.00 7.56966401 1.00000000 P 1 1.00 3.77840255 1.00000000 P 1 1.00 1.88951319 1.00000000 P 1 1.00 1.22924287 1.00000000 P 1 1.00 .45139654 1.00000000 P 1 1.00 .25108099 1.00000000 P 1 1.00 .09499559 1.00000000 D 2 1.00 108.65063000 -.16560627 39.72575200 1.49966123 D 1 1.00 9.08717750 1.00000000 D 1 1.00 3.27187200 1.00000000 D 1 1.00 1.33704600 1.00000000 D 1 1.00 .77717900 1.00000000 D 1 1.00 .50480832 1.00000000 D 1 1.00 .21076949 1.00000000 F 2 1.00 98.43681000 -.40606138 11.16915000 .99999301 F 1 1.00 2.53766240 1.00000000 F 1 1.00 1.49946210 1.00000000 F 2 1.00 .60958268 1.49851781 .29600963 .35620094 G 2 1.00 22.83288198 1.29896232 7.52199032 .53990149 G 1 1.00 2.51169577 1.00000000 G 1 1.00 .67087982 1.00000000 S 1 1.00 0.0472422 1.0 P 1 1.00 0.0675937 1.0 D 1 1.00 0.101293 1.0 F 1 1.00 0.188998 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Se 0 S 1 1.00 88.95366100 1.00000000 S 1 1.00 39.13617000 1.00000000 S 1 1.00 16.88057100 1.00000000 S 1 1.00 6.76203200 1.00000000 S 1 1.00 4.79770010 1.00000000 S 1 1.00 2.07797730 1.00000000 S 1 1.00 .57258705 1.00000000 S 1 1.00 .36861789 1.00000000 S 1 1.00 .19814574 1.00000000 S 1 1.00 .10449039 1.00000000 P 1 1.00 52.36678900 1.00000000 P 1 1.00 31.90920200 1.00000000 P 1 1.00 8.43609190 1.00000000 P 1 1.00 3.83263960 1.00000000 P 1 1.00 1.70513080 1.00000000 P 1 1.00 1.00255520 1.00000000 P 1 1.00 .52296061 1.00000000 P 1 1.00 .27160705 1.00000000 P 1 1.00 .09595807 1.00000000 D 2 1.00 111.37879000 -.11378785 41.34288900 1.50225621 D 1 1.00 10.08701900 1.00000000 D 1 1.00 3.46986870 1.00000000 D 1 1.00 1.33963180 1.00000000 D 1 1.00 .76154142 1.00000000 D 1 1.00 .49294005 1.00000000 D 1 1.00 .20587338 1.00000000 F 2 1.00 98.67863700 -.40633906 12.08261000 1.00454950 F 1 1.00 2.73267160 1.00000000 F 1 1.00 1.49264610 1.00000000 F 2 1.00 .71106020 1.51108462 .33015467 .23614718 G 2 1.00 24.83552800 1.32344275 8.05276810 .50893400 G 1 1.00 2.95981490 1.00000000 G 1 1.00 .76283655 1.00000000 S 1 1.00 0.0469068 1.0 P 1 1.00 0.0411084 1.0 D 1 1.00 0.0909385 1.0 F 1 1.00 0.181298 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Br 0 S 1 1.00 95.83565078 1.00000000 S 1 1.00 42.83378101 1.00000000 S 1 1.00 17.75231490 1.00000000 S 1 1.00 7.67356066 1.00000000 S 1 1.00 5.18486161 1.00000000 S 1 1.00 2.33638114 1.00000000 S 1 1.00 .69883249 1.00000000 S 1 1.00 .40812678 1.00000000 S 1 1.00 .19922296 1.00000000 S 1 1.00 .09914857 1.00000000 P 1 1.00 51.71658277 1.00000000 P 1 1.00 32.32286419 1.00000000 P 1 1.00 9.09848855 1.00000000 P 1 1.00 4.11064989 1.00000000 P 1 1.00 1.84014548 1.00000000 P 1 1.00 1.16760356 1.00000000 P 1 1.00 .63639976 1.00000000 P 1 1.00 .32265619 1.00000000 P 1 1.00 .09025280 1.00000000 D 2 1.00 125.68208277 -.06491782 43.69204236 1.14803690 D 1 1.00 11.11666744 1.00000000 D 1 1.00 3.81631933 1.00000000 D 1 1.00 1.54688560 1.00000000 D 1 1.00 .86873900 1.00000000 D 1 1.00 .56452603 1.00000000 D 1 1.00 .23087582 1.00000000 F 2 1.00 103.32685318 -.53239629 13.29052387 1.28358500 F 1 1.00 3.19472597 1.00000000 F 1 1.00 1.72183930 1.00000000 F 2 1.00 .84306755 1.41844250 .39193927 .24365182 G 2 1.00 27.21759449 1.64808852 8.75930726 .69184278 G 1 1.00 3.46896896 1.00000000 G 1 1.00 .89030648 1.00000000 S 1 1.00 0.0500418 1.0 P 1 1.00 0.0642562 1.0 D 1 1.00 0.107182 1.0 F 1 1.00 0.218288 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Kr 0 S 1 1.00 82.1068 1.00000 S 1 1.00 43.4969 1.00000 S 1 1.00 22.1338 1.00000 S 1 1.00 10.9625 1.00000 S 1 1.00 4.09440 1.00000 S 1 1.00 1.65408 1.00000 S 1 1.00 0.976377 1.00000 S 1 1.00 0.548192 1.00000 S 1 1.00 0.283145 1.00000 S 1 1.00 0.175084 1.00000 P 1 1.00 68.4304 1.00000 P 1 1.00 28.2381 1.00000 P 1 1.00 11.2522 1.00000 P 1 1.00 4.26902 1.00000 P 1 1.00 2.14407 1.00000 P 1 1.00 1.35239 1.00000 P 1 1.00 0.726056 1.00000 P 1 1.00 0.380576 1.00000 P 1 1.00 0.163467 1.00000 D 2 1.00 134.471 -0.0703859 48.1020 1.00000 D 1 1.00 11.7666 1.00000 D 1 1.00 4.43029 1.00000 D 1 1.00 1.68056 1.00000 D 1 1.00 0.994095 1.00000 D 1 1.00 0.651717 1.00000 D 1 1.00 0.259342 1.00000 F 2 1.00 111.443 -0.620223 14.4995 1.57075 F 1 1.00 3.68851 1.00000 F 1 1.00 1.95195 1.00000 F 2 1.00 0.962979 1.00000 0.451834 0.168298 G 2 1.00 29.1944 1.27370 9.35819 0.615732 G 1 1.00 3.93241 1.00000 G 1 1.00 0.994893 1.00000 S 1 1.00 0.0689667 1.0 P 1 1.00 0.112708 1.0 D 1 1.00 0.168498 1.0 F 1 1.00 0.275029 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rb 0 S 1 1.00 8.15638 1.0 S 1 1.00 4.03966 1.0 S 1 1.00 2.42254 1.0 S 1 1.00 1.38158 1.0 S 1 1.00 0.548741 1.0 S 1 1.00 0.25721 1.0 S 1 1.00 0.129806 1.0 S 1 1.00 0.0778492 1.0 S 1 1.00 0.0381062 1.0 P 1 1.00 7.29963 1.0 P 1 1.00 2.86065 1.0 P 1 1.00 1.29332 1.0 P 1 1.00 0.815583 1.0 P 1 1.00 0.496354 1.0 P 1 1.00 0.168997 1.0 P 1 1.00 0.0965441 1.0 P 1 1.00 0.0446055 1.0 D 1 1.00 3.82324 1.0 D 1 1.00 1.0975 1.0 D 1 1.00 0.52196 1.0 D 1 1.00 0.258687 1.0 D 1 1.00 0.0523223 1.0 F 1 1.00 0.668646 1.0 F 1 1.00 0.321721 1.0 S 1 1.00 0.0276951 1.0 P 1 1.00 0.0174023 1.0 D 1 1.00 0.0426656 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sr 0 S 1 1.00 4.67294354 1.00000000 S 1 1.00 2.75303198 1.00000000 S 1 1.00 1.50098652 1.00000000 S 1 1.00 .65091446 1.00000000 S 1 1.00 .27866221 1.00000000 S 1 1.00 .13140009 1.00000000 S 1 1.00 .05674393 1.00000000 S 1 1.00 .03043930 1.00000000 P 1 1.00 1.99498000 1.00000000 P 1 1.00 1.42498572 1.00000000 P 1 1.00 .85434823 1.00000000 P 1 1.00 .29408640 1.00000000 P 1 1.00 .15564161 1.00000000 P 1 1.00 .06452493 1.00000000 D 1 1.00 3.32863735 1.00000000 D 1 1.00 1.21601345 1.00000000 D 1 1.00 .45601480 1.00000000 D 1 1.00 .16604571 1.00000000 D 1 1.00 .06995865 1.00000000 F 1 1.00 1.22859408 1.00000000 F 1 1.00 .59350807 1.00000000 F 1 1.00 .32108584 1.00000000 G 1 1.00 .48 1.00000000 S 1 1.00 0.0125331 1.0 P 1 1.00 0.0394667 1.0 D 1 1.00 0.0145231 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Y 0 S 1 1.00 4.6898 1.0 S 1 1.00 2.86196 1.0 S 1 1.00 1.65574 1.0 S 1 1.00 1.02349 1.0 S 1 1.00 0.415895 1.0 S 1 1.00 0.223444 1.0 S 1 1.00 0.116835 1.0 S 1 1.00 0.0567467 1.0 P 1 1.00 6.57145 1.0 P 1 1.00 3.33406 1.0 P 1 1.00 1.61083 1.0 P 1 1.00 0.883659 1.0 P 1 1.00 0.500104 1.0 P 1 1.00 0.142018 1.0 P 1 1.00 0.0687271 1.0 D 1 1.00 3.47159 1.0 D 1 1.00 1.87386 1.0 D 1 1.00 0.794934 1.0 D 1 1.00 0.57146 1.0 D 1 1.00 0.140425 1.0 D 1 1.00 0.107426 1.0 F 1 1.00 1.41642 1.0 F 1 1.00 0.802414 1.0 F 1 1.00 0.651787 1.0 F 1 1.00 0.185991 1.0 F 1 1.00 0.0844555 1.0 G 1 1.00 1.49274 1.0 G 1 1.00 0.598334 1.0 G 1 1.00 0.150005 1.0 H 1 1.00 0.506601 1.0 S 1 1.00 0.0284767 1.0 P 1 1.00 0.050885 1.0 D 1 1.00 0.0559054 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Zr 0 S 1 1.00 4.57327 1.0 S 1 1.00 2.74865 1.0 S 1 1.00 1.82073 1.0 S 1 1.00 1.1635 1.0 S 1 1.00 0.381847 1.0 S 1 1.00 0.183478 1.0 S 1 1.00 0.110177 1.0 S 1 1.00 0.0519723 1.0 P 1 1.00 7.21178 1.0 P 1 1.00 3.9164 1.0 P 1 1.00 1.89999 1.0 P 1 1.00 0.805364 1.0 P 1 1.00 0.352863 1.0 P 1 1.00 0.184807 1.0 P 1 1.00 0.0789359 1.0 D 1 1.00 3.52263 1.0 D 1 1.00 2.06869 1.0 D 1 1.00 0.872451 1.0 D 1 1.00 0.577681 1.0 D 1 1.00 0.211795 1.0 D 1 1.00 0.129838 1.0 F 1 1.00 1.57078 1.0 F 1 1.00 0.842185 1.0 F 1 1.00 0.413266 1.0 F 1 1.00 0.239638 1.0 F 1 1.00 0.103623 1.0 G 1 1.00 1.67972 1.0 G 1 1.00 0.818102 1.0 G 1 1.00 0.188072 1.0 H 1 1.00 0.750847 1.0 S 1 1.00 0.0264225 1.0 P 1 1.00 0.0253964 1.0 D 1 1.00 0.0276656 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Nb 0 S 1 1.00 4.45346 1.0 S 1 1.00 2.8227 1.0 S 1 1.00 2.36143 1.0 S 1 1.00 1.40758 1.0 S 1 1.00 0.394309 1.0 S 1 1.00 0.116609 1.0 S 1 1.00 0.0773428 1.0 S 1 1.00 0.0386068 1.0 P 1 1.00 8.98997 1.0 P 1 1.00 5.02577 1.0 P 1 1.00 1.64497 1.0 P 1 1.00 1.03835 1.0 P 1 1.00 0.268497 1.0 P 1 1.00 0.150666 1.0 P 1 1.00 0.113857 1.0 D 1 1.00 3.77535 1.0 D 1 1.00 2.33502 1.0 D 1 1.00 1.1477 1.0 D 1 1.00 0.620669 1.0 D 1 1.00 0.244016 1.0 D 1 1.00 0.15188 1.0 F 1 1.00 1.99242 1.0 F 1 1.00 1.29277 1.0 F 1 1.00 0.392856 1.0 F 1 1.00 0.268606 1.0 F 1 1.00 0.12738 1.0 G 1 1.00 2.05142 1.0 G 1 1.00 1.04496 1.0 G 1 1.00 0.220167 1.0 H 1 1.00 0.969242 1.0 S 1 1.00 0.01604 1.0 P 1 1.00 0.0679877 1.0 D 1 1.00 0.0770279 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mo 0 S 1 1.00 5.56997 1.0 S 1 1.00 3.53361 1.0 S 1 1.00 2.21813 1.0 S 1 1.00 1.32637 1.0 S 1 1.00 0.396813 1.0 S 1 1.00 0.213982 1.0 S 1 1.00 0.0858477 1.0 S 1 1.00 0.0339096 1.0 P 1 1.00 9.57037 1.0 P 1 1.00 3.59642 1.0 P 1 1.00 2.41488 1.0 P 1 1.00 1.10912 1.0 P 1 1.00 0.371054 1.0 P 1 1.00 0.189409 1.0 P 1 1.00 0.0758449 1.0 D 1 1.00 4.44028 1.0 D 1 1.00 2.29213 1.0 D 1 1.00 1.14894 1.0 D 1 1.00 0.608465 1.0 D 1 1.00 0.353833 1.0 D 1 1.00 0.157556 1.0 F 1 1.00 4.66617 1.0 F 1 1.00 2.20545 1.0 F 1 1.00 1.06216 1.0 F 1 1.00 0.421362 1.0 F 1 1.00 0.16566 1.0 G 1 1.00 2.17749 1.0 G 1 1.00 1.25108 1.0 G 1 1.00 0.28428 1.0 H 1 1.00 1.23574 1.0 S 1 1.00 0.0203835 1.0 P 1 1.00 0.0492771 1.0 D 1 1.00 0.0707458 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Tc 0 S 1 1.00 6.59986 1.0 S 1 1.00 3.46516 1.0 S 1 1.00 2.43025 1.0 S 1 1.00 1.49142 1.0 S 1 1.00 0.641543 1.0 S 1 1.00 0.37674 1.0 S 1 1.00 0.168778 1.0 S 1 1.00 0.0690045 1.0 P 1 1.00 8.56174 1.0 P 1 1.00 3.99286 1.0 P 1 1.00 2.68436 1.0 P 1 1.00 1.19736 1.0 P 1 1.00 0.422136 1.0 P 1 1.00 0.220186 1.0 P 1 1.00 0.0814004 1.0 D 1 1.00 5.02591 1.0 D 1 1.00 2.38121 1.0 D 1 1.00 1.51006 1.0 D 1 1.00 0.691081 1.0 D 1 1.00 0.363615 1.0 D 1 1.00 0.181701 1.0 F 1 1.00 3.96449 1.0 F 1 1.00 2.53606 1.0 F 1 1.00 1.18663 1.0 F 1 1.00 0.45792 1.0 F 1 1.00 0.185763 1.0 G 1 1.00 2.4426 1.0 G 1 1.00 1.44202 1.0 G 1 1.00 0.326608 1.0 H 1 1.00 1.46984 1.0 S 1 1.00 0.0259888 1.0 P 1 1.00 0.0468174 1.0 D 1 1.00 0.0926132 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ru 0 S 1 1.00 7.877 1.0 S 1 1.00 4.05573 1.0 S 1 1.00 2.38501 1.0 S 1 1.00 1.39062 1.0 S 1 1.00 0.768453 1.0 S 1 1.00 0.41821 1.0 S 1 1.00 0.202283 1.0 S 1 1.00 0.114858 1.0 P 1 1.00 11.59 1.0 P 1 1.00 4.54889 1.0 P 1 1.00 2.58466 1.0 P 1 1.00 1.43844 1.0 P 1 1.00 0.462222 1.0 P 1 1.00 0.267717 1.0 P 1 1.00 0.146369 1.0 D 1 1.00 5.37193 1.0 D 1 1.00 2.86899 1.0 D 1 1.00 1.63984 1.0 D 1 1.00 0.824366 1.0 D 1 1.00 0.321616 1.0 D 1 1.00 0.196136 1.0 F 1 1.00 4.09405 1.0 F 1 1.00 2.605 1.0 F 1 1.00 1.10613 1.0 F 1 1.00 0.443673 1.0 F 1 1.00 0.192714 1.0 G 1 1.00 2.91559 1.0 G 1 1.00 1.67955 1.0 G 1 1.00 0.332087 1.0 H 1 1.00 1.71103 1.0 S 1 1.00 0.0714234 1.0 P 1 1.00 0.0727819 1.0 D 1 1.00 0.0804722 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rh 0 S 1 1.00 8.63424 1.0 S 1 1.00 4.42684 1.0 S 1 1.00 2.64692 1.0 S 1 1.00 1.53004 1.0 S 1 1.00 0.733841 1.0 S 1 1.00 0.213866 1.0 S 1 1.00 0.139439 1.0 S 1 1.00 0.0593728 1.0 P 1 1.00 10.9701 1.0 P 1 1.00 4.96935 1.0 P 1 1.00 2.88976 1.0 P 1 1.00 1.57803 1.0 P 1 1.00 0.504886 1.0 P 1 1.00 0.2507 1.0 P 1 1.00 0.158243 1.0 D 1 1.00 5.88092 1.0 D 1 1.00 3.20911 1.0 D 1 1.00 1.9966 1.0 D 1 1.00 0.922378 1.0 D 1 1.00 0.367253 1.0 D 1 1.00 0.186487 1.0 F 1 1.00 4.09165 1.0 F 1 1.00 2.7047 1.0 F 1 1.00 1.17484 1.0 F 1 1.00 0.45749 1.0 F 1 1.00 0.190954 1.0 G 1 1.00 3.70644 1.0 G 1 1.00 1.94795 1.0 G 1 1.00 0.332256 1.0 H 1 1.00 1.9775 1.0 S 1 1.00 0.0100217 1.0 P 1 1.00 0.0187396 1.0 D 1 1.00 0.0264907 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pd 0 S 1 1.00 7.6686 1.0 S 1 1.00 4.61205 1.0 S 1 1.00 3.18034 1.0 S 1 1.00 1.85374 1.0 S 1 1.00 0.670034 1.0 S 1 1.00 0.265686 1.0 S 1 1.00 0.136289 1.0 S 1 1.00 0.0772199 1.0 P 1 1.00 15.1774 1.0 P 1 1.00 5.14565 1.0 P 1 1.00 2.80809 1.0 P 1 1.00 1.86506 1.0 P 1 1.00 0.493183 1.0 P 1 1.00 0.331357 1.0 P 1 1.00 0.141754 1.0 D 1 1.00 6.17949 1.0 D 1 1.00 3.20962 1.0 D 1 1.00 1.6498 1.0 D 1 1.00 0.902695 1.0 D 1 1.00 0.348997 1.0 D 1 1.00 0.192927 1.0 F 1 1.00 4.16608 1.0 F 1 1.00 3.05043 1.0 F 1 1.00 1.29892 1.0 F 1 1.00 0.521178 1.0 F 1 1.00 0.200977 1.0 G 1 1.00 4.35592 1.0 G 1 1.00 2.25403 1.0 G 1 1.00 0.370181 1.0 H 1 1.00 2.24369 1.0 S 1 1.00 0.0299997 1.0 P 1 1.00 0.0646297 1.0 D 1 1.00 0.080007 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ag 0 S 1 1.00 8.28179 1.0 S 1 1.00 5.0444 1.0 S 1 1.00 3.3213 1.0 S 1 1.00 2.14634 1.0 S 1 1.00 0.759836 1.0 S 1 1.00 0.352457 1.0 S 1 1.00 0.156768 1.0 S 1 1.00 0.0853412 1.0 P 1 1.00 13.2452 1.0 P 1 1.00 5.59238 1.0 P 1 1.00 3.04063 1.0 P 1 1.00 1.97685 1.0 P 1 1.00 0.525062 1.0 P 1 1.00 0.302139 1.0 P 1 1.00 0.0954025 1.0 D 1 1.00 6.82765 1.0 D 1 1.00 3.85618 1.0 D 1 1.00 2.53421 1.0 D 1 1.00 1.15384 1.0 D 1 1.00 0.474259 1.0 D 1 1.00 0.241396 1.0 F 1 1.00 4.84854 1.0 F 1 1.00 3.27222 1.0 F 1 1.00 1.48025 1.0 F 1 1.00 0.581769 1.0 F 1 1.00 0.217379 1.0 G 1 1.00 4.52073 1.0 G 1 1.00 2.50532 1.0 G 1 1.00 0.453456 1.0 H 1 1.00 2.53117 1.0 S 1 1.00 0.0299871 1.0 P 1 1.00 0.104963 1.0 D 1 1.00 0.0900421 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cd 0 S 1 1.00 7.96701 1.0 S 1 1.00 4.89458 1.0 S 1 1.00 3.66684 1.0 S 1 1.00 2.58987 1.0 S 1 1.00 0.73111 1.0 S 1 1.00 0.512441 1.0 S 1 1.00 0.214428 1.0 S 1 1.00 0.104175 1.0 P 1 1.00 16.7512 1.0 P 1 1.00 5.5815 1.0 P 1 1.00 2.97836 1.0 P 1 1.00 2.44278 1.0 P 1 1.00 0.506955 1.0 P 1 1.00 0.365727 1.0 P 1 1.00 0.113133 1.0 D 1 1.00 6.99967 1.0 D 1 1.00 4.71907 1.0 D 1 1.00 2.98846 1.0 D 1 1.00 1.26665 1.0 D 1 1.00 0.608769 1.0 D 1 1.00 0.302959 1.0 F 1 1.00 5.05356 1.0 F 1 1.00 3.64299 1.0 F 1 1.00 1.63228 1.0 F 1 1.00 0.676141 1.0 F 1 1.00 0.300515 1.0 G 1 1.00 5.20821 1.0 G 1 1.00 2.86133 1.0 G 1 1.00 0.583624 1.0 H 1 1.00 2.89487 1.0 S 1 1.00 0.048787 1.0 P 1 1.00 0.0580263 1.0 D 1 1.00 0.107307 1.0 ! A. Hellweg, D. Rappoport, to be published. **** In 0 S 1 1.00 16.7262 1.0 S 1 1.00 10.0834 1.0 S 1 1.00 7.22888 1.0 S 1 1.00 4.06352 1.0 S 1 1.00 1.40008 1.0 S 1 1.00 0.767785 1.0 S 1 1.00 0.363687 1.0 S 1 1.00 0.12343 1.0 S 1 1.00 0.0869085 1.0 P 1 1.00 11.4306 1.0 P 1 1.00 8.22958 1.0 P 1 1.00 4.04741 1.0 P 1 1.00 2.62017 1.0 P 1 1.00 1.3359 1.0 P 1 1.00 0.481403 1.0 P 1 1.00 0.273447 1.0 P 1 1.00 0.121992 1.0 D 1 1.00 13.4116 1.0 D 1 1.00 6.89216 1.0 D 1 1.00 3.86713 1.0 D 1 1.00 1.88805 1.0 D 1 1.00 0.78406 1.0 D 1 1.00 0.292579 1.0 D 1 1.00 0.11098 1.0 F 1 1.00 5.80818 1.0 F 1 1.00 2.70386 1.0 F 1 1.00 0.92201 1.0 F 1 1.00 0.305279 1.0 G 1 1.00 3.90476 1.0 G 1 1.00 0.560987 1.0 S 1 1.00 0.0176641 1.0 P 1 1.00 0.0601197 1.0 D 1 1.00 0.05286 1.0 F 1 1.00 0.0992279 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sn 0 S 1 1.00 16.7245 1.0 S 1 1.00 10.0738 1.0 S 1 1.00 7.21841 1.0 S 1 1.00 3.99223 1.0 S 1 1.00 1.30351 1.0 S 1 1.00 0.69794 1.0 S 1 1.00 0.345137 1.0 S 1 1.00 0.144448 1.0 S 1 1.00 0.103774 1.0 P 1 1.00 12.0323 1.0 P 1 1.00 8.76802 1.0 P 1 1.00 4.00718 1.0 P 1 1.00 2.45599 1.0 P 1 1.00 1.2932 1.0 P 1 1.00 0.474058 1.0 P 1 1.00 0.2997 1.0 P 1 1.00 0.143838 1.0 D 1 1.00 11.9111 1.0 D 1 1.00 6.81995 1.0 D 1 1.00 4.01307 1.0 D 1 1.00 1.85341 1.0 D 1 1.00 0.847234 1.0 D 1 1.00 0.369469 1.0 D 1 1.00 0.147619 1.0 F 1 1.00 6.51965 1.0 F 1 1.00 2.90646 1.0 F 1 1.00 1.11217 1.0 F 1 1.00 0.336421 1.0 G 1 1.00 4.41406 1.0 G 1 1.00 0.665381 1.0 S 1 1.00 0.0185502 1.0 P 1 1.00 0.0773802 1.0 D 1 1.00 0.0945482 1.0 F 1 1.00 0.13206 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sb 0 S 1 1.00 16.6811 1.0 S 1 1.00 10.1593 1.0 S 1 1.00 7.34258 1.0 S 1 1.00 4.10178 1.0 S 1 1.00 1.30518 1.0 S 1 1.00 0.697403 1.0 S 1 1.00 0.345893 1.0 S 1 1.00 0.145941 1.0 S 1 1.00 0.104646 1.0 P 1 1.00 12.2085 1.0 P 1 1.00 9.02164 1.0 P 1 1.00 4.11684 1.0 P 1 1.00 2.4498 1.0 P 1 1.00 1.27981 1.0 P 1 1.00 0.452329 1.0 P 1 1.00 0.298279 1.0 P 1 1.00 0.156906 1.0 D 1 1.00 11.5109 1.0 D 1 1.00 7.07507 1.0 D 1 1.00 4.33201 1.0 D 1 1.00 1.78195 1.0 D 1 1.00 0.82735 1.0 D 1 1.00 0.418016 1.0 D 1 1.00 0.183683 1.0 F 1 1.00 7.48738 1.0 F 1 1.00 3.36936 1.0 F 1 1.00 1.32808 1.0 F 1 1.00 0.385048 1.0 G 1 1.00 4.85517 1.0 G 1 1.00 0.771426 1.0 S 1 1.00 0.0186651 1.0 P 1 1.00 0.111556 1.0 D 1 1.00 0.0959369 1.0 F 1 1.00 0.158079 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Te 0 S 1 1.00 16.5223 1.0 S 1 1.00 10.1253 1.0 S 1 1.00 7.31329 1.0 S 1 1.00 4.10934 1.0 S 1 1.00 1.30627 1.0 S 1 1.00 0.699468 1.0 S 1 1.00 0.359163 1.0 S 1 1.00 0.146803 1.0 S 1 1.00 0.105576 1.0 P 1 1.00 12.2785 1.0 P 1 1.00 9.14197 1.0 P 1 1.00 4.19607 1.0 P 1 1.00 2.45513 1.0 P 1 1.00 1.27931 1.0 P 1 1.00 0.465105 1.0 P 1 1.00 0.302927 1.0 P 1 1.00 0.156684 1.0 D 1 1.00 11.4237 1.0 D 1 1.00 7.24131 1.0 D 1 1.00 4.36907 1.0 D 1 1.00 1.74015 1.0 D 1 1.00 0.814978 1.0 D 1 1.00 0.447658 1.0 D 1 1.00 0.2017 1.0 F 1 1.00 8.36939 1.0 F 1 1.00 3.65777 1.0 F 1 1.00 1.55131 1.0 F 1 1.00 0.426866 1.0 G 1 1.00 5.34412 1.0 G 1 1.00 0.872745 1.0 S 1 1.00 0.0467477 1.0 P 1 1.00 0.0733663 1.0 D 1 1.00 0.0697161 1.0 F 1 1.00 0.147117 1.0 ! A. Hellweg, D. Rappoport, to be published. **** I 0 S 1 1.00 15.3295 1.0 S 1 1.00 9.52594 1.0 S 1 1.00 6.91107 1.0 S 1 1.00 4.084 1.0 S 1 1.00 1.30225 1.0 S 1 1.00 0.72739 1.0 S 1 1.00 0.44482 1.0 S 1 1.00 0.17194 1.0 S 1 1.00 0.112657 1.0 P 1 1.00 12.4692 1.0 P 1 1.00 9.75121 1.0 P 1 1.00 4.75016 1.0 P 1 1.00 2.51723 1.0 P 1 1.00 1.28445 1.0 P 1 1.00 0.513419 1.0 P 1 1.00 0.356002 1.0 P 1 1.00 0.163083 1.0 D 1 1.00 10.9207 1.0 D 1 1.00 7.86208 1.0 D 1 1.00 4.45646 1.0 D 1 1.00 1.76633 1.0 D 1 1.00 0.799625 1.0 D 1 1.00 0.501376 1.0 D 1 1.00 0.227564 1.0 F 1 1.00 9.06802 1.0 F 1 1.00 4.07797 1.0 F 1 1.00 1.80134 1.0 F 1 1.00 0.515445 1.0 G 1 1.00 5.91316 1.0 G 1 1.00 1.03334 1.0 S 1 1.00 0.0470051 1.0 P 1 1.00 0.0823825 1.0 D 1 1.00 0.0836522 1.0 F 1 1.00 0.178558 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Xe 0 S 1 1.00 19.9553 1.0 S 1 1.00 12.6743 1.0 S 1 1.00 9.41818 1.0 S 1 1.00 5.89636 1.0 S 1 1.00 2.99931 1.0 S 1 1.00 1.36976 1.0 S 1 1.00 0.708269 1.0 S 1 1.00 0.310676 1.0 S 1 1.00 0.164421 1.0 P 1 1.00 12.9991 1.0 P 1 1.00 10.1473 1.0 P 1 1.00 6.3543 1.0 P 1 1.00 3.14978 1.0 P 1 1.00 1.46629 1.0 P 1 1.00 0.722544 1.0 P 1 1.00 0.477627 1.0 P 1 1.00 0.246316 1.0 D 1 1.00 21.4329 1.0 D 1 1.00 11.6203 1.0 D 1 1.00 5.4377 1.0 D 1 1.00 3.50135 1.0 D 1 1.00 1.46853 1.0 D 1 1.00 0.769626 1.0 D 1 1.00 0.463909 1.0 D 1 1.00 0.193878 1.0 F 1 1.00 12.6442 1.0 F 1 1.00 5.28971 1.0 F 1 1.00 3.70712 1.0 F 1 1.00 1.50585 1.0 F 1 1.00 0.840364 1.0 F 1 1.00 0.353992 1.0 G 1 1.00 9.90913 1.0 G 1 1.00 4.73744 1.0 G 1 1.00 2.19707 1.0 G 1 1.00 0.765035 1.0 H 1 1.00 5.91526 1.0 H 1 1.00 3.49863 1.0 H 1 1.00 1.42564 1.0 S 1 1.00 0.0796933 1.0 P 1 1.00 0.134385 1.0 D 1 1.00 0.103939 1.0 F 1 1.00 0.166842 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cs 0 S 1 1.00 7.62648 1.0 S 1 1.00 3.60864 1.0 S 1 1.00 2.01112 1.0 S 1 1.00 1.07017 1.0 S 1 1.00 0.592316 1.0 S 1 1.00 0.367087 1.0 S 1 1.00 0.130292 1.0 S 1 1.00 0.0627337 1.0 S 1 1.00 0.026981 1.0 P 1 1.00 4.42849 1.0 P 1 1.00 2.62808 1.0 P 1 1.00 1.6874 1.0 P 1 1.00 0.780176 1.0 P 1 1.00 0.417653 1.0 P 1 1.00 0.188716 1.0 P 1 1.00 0.0821624 1.0 P 1 1.00 0.0544973 1.0 D 1 1.00 2.35569 1.0 D 1 1.00 0.593824 1.0 D 1 1.00 0.335641 1.0 D 1 1.00 0.115624 1.0 F 1 1.00 0.42382 1.0 F 1 1.00 0.195717 1.0 S 1 1.00 0.0116505 1.0 P 1 1.00 0.017254 1.0 D 1 1.00 0.0482983 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ba 0 S 1 1.00 1.84739 1.0 S 1 1.00 1.45663 1.0 S 1 1.00 0.895184 1.0 S 1 1.00 0.319215 1.0 S 1 1.00 0.132573 1.0 S 1 1.00 0.0863609 1.0 S 1 1.00 0.0402088 1.0 S 1 1.00 0.017428 1.0 P 1 1.00 2.76613 1.0 P 1 1.00 2.02939 1.0 P 1 1.00 1.02669 1.0 P 1 1.00 0.434916 1.0 P 1 1.00 0.17873 1.0 P 1 1.00 0.0951006 1.0 P 1 1.00 0.062931 1.0 D 1 1.00 2.20854 1.0 D 1 1.00 1.29259 1.0 D 1 1.00 0.896726 1.0 D 1 1.00 0.613048 1.0 D 1 1.00 0.30358 1.0 D 1 1.00 0.13345 1.0 D 1 1.00 0.06549 1.0 F 1 1.00 1.31651 1.0 F 1 1.00 0.730131 1.0 F 1 1.00 0.309321 1.0 G 1 1.00 1.33656 1.0 G 1 1.00 0.573056 1.0 S 1 1.00 0.00422319 1.0 P 1 1.00 0.0163398 1.0 D 1 1.00 0.0128254 1.0 ! A. Hellweg, D. Rappoport, to be published. **** La 0 S 1 1.00 4.63761 1.0 S 1 1.00 2.9303 1.0 S 1 1.00 1.81532 1.0 S 1 1.00 1.10828 1.0 S 1 1.00 0.44532 1.0 S 1 1.00 0.298508 1.0 S 1 1.00 0.0911547 1.0 S 1 1.00 0.055161 1.0 P 1 1.00 8.04308 1.0 P 1 1.00 3.83379 1.0 P 1 1.00 2.08219 1.0 P 1 1.00 1.08706 1.0 P 1 1.00 0.609431 1.0 P 1 1.00 0.290085 1.0 P 1 1.00 0.17675 1.0 P 1 1.00 0.0755431 1.0 D 1 1.00 4.77258 1.0 D 1 1.00 2.03889 1.0 D 1 1.00 1.30726 1.0 D 1 1.00 0.649801 1.0 D 1 1.00 0.39337 1.0 D 1 1.00 0.165812 1.0 D 1 1.00 0.0772469 1.0 F 1 1.00 2.11889 1.0 F 1 1.00 0.993402 1.0 F 1 1.00 0.516702 1.0 F 1 1.00 0.25534 1.0 F 1 1.00 0.0976556 1.0 G 1 1.00 0.655062 1.0 G 1 1.00 0.293465 1.0 G 1 1.00 0.124728 1.0 H 1 1.00 0.471769 1.0 S 1 1.00 0.0274253 1.0 P 1 1.00 0.00555665 1.0 D 1 1.00 0.0449824 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Hf 0 S 1 1.00 5.09283 1.0 S 1 1.00 3.00022 1.0 S 1 1.00 1.81953 1.0 S 1 1.00 1.22299 1.0 S 1 1.00 0.531012 1.0 S 1 1.00 0.30128 1.0 S 1 1.00 0.14431 1.0 S 1 1.00 0.0767662 1.0 P 1 1.00 10.3127 1.0 P 1 1.00 5.69337 1.0 P 1 1.00 4.47593 1.0 P 1 1.00 1.80228 1.0 P 1 1.00 0.893992 1.0 P 1 1.00 0.607174 1.0 P 1 1.00 0.161942 1.0 P 1 1.00 0.0853879 1.0 D 1 1.00 6.86314 1.0 D 1 1.00 4.08168 1.0 D 1 1.00 2.3781 1.0 D 1 1.00 1.12011 1.0 D 1 1.00 0.635273 1.0 D 1 1.00 0.174656 1.0 D 1 1.00 0.136067 1.0 F 1 1.00 4.26726 1.0 F 1 1.00 1.74517 1.0 F 1 1.00 0.801493 1.0 F 1 1.00 0.291575 1.0 F 1 1.00 0.119094 1.0 G 1 1.00 1.42973 1.0 G 1 1.00 0.710769 1.0 G 1 1.00 0.16235 1.0 H 1 1.00 0.613569 1.0 S 1 1.00 0.00397189 1.0 P 1 1.00 0.0104921 1.0 D 1 1.00 0.0638687 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ta 0 S 1 1.00 4.60845 1.0 S 1 1.00 3.21771 1.0 S 1 1.00 2.08765 1.0 S 1 1.00 1.53272 1.0 S 1 1.00 0.596228 1.0 S 1 1.00 0.373236 1.0 S 1 1.00 0.120768 1.0 S 1 1.00 0.0386379 1.0 P 1 1.00 10.4136 1.0 P 1 1.00 4.55428 1.0 P 1 1.00 3.33628 1.0 P 1 1.00 1.76064 1.0 P 1 1.00 0.88082 1.0 P 1 1.00 0.209987 1.0 P 1 1.00 0.144727 1.0 P 1 1.00 0.0496447 1.0 D 1 1.00 7.52552 1.0 D 1 1.00 4.52375 1.0 D 1 1.00 2.64115 1.0 D 1 1.00 1.17963 1.0 D 1 1.00 0.726413 1.0 D 1 1.00 0.224363 1.0 D 1 1.00 0.135997 1.0 F 1 1.00 4.93289 1.0 F 1 1.00 1.964 1.0 F 1 1.00 0.964079 1.0 F 1 1.00 0.33308 1.0 F 1 1.00 0.154108 1.0 G 1 1.00 1.53095 1.0 G 1 1.00 0.821254 1.0 G 1 1.00 0.194886 1.0 H 1 1.00 0.721713 1.0 S 1 1.00 0.02262 1.0 P 1 1.00 0.0257528 1.0 D 1 1.00 0.0338398 1.0 ! A. Hellweg, D. Rappoport, to be published. **** W 0 S 1 1.00 5.45793 1.0 S 1 1.00 3.2875 1.0 S 1 1.00 2.10191 1.0 S 1 1.00 1.46637 1.0 S 1 1.00 0.648984 1.0 S 1 1.00 0.364638 1.0 S 1 1.00 0.208675 1.0 S 1 1.00 0.087537 1.0 P 1 1.00 9.57775 1.0 P 1 1.00 4.12205 1.0 P 1 1.00 2.93431 1.0 P 1 1.00 1.93929 1.0 P 1 1.00 0.96749 1.0 P 1 1.00 0.269126 1.0 P 1 1.00 0.13806 1.0 P 1 1.00 0.0664247 1.0 D 1 1.00 7.99716 1.0 D 1 1.00 4.56158 1.0 D 1 1.00 2.48417 1.0 D 1 1.00 1.17975 1.0 D 1 1.00 0.71909 1.0 D 1 1.00 0.304026 1.0 D 1 1.00 0.15416 1.0 F 1 1.00 5.42892 1.0 F 1 1.00 2.6254 1.0 F 1 1.00 1.28107 1.0 F 1 1.00 0.470422 1.0 F 1 1.00 0.183216 1.0 G 1 1.00 1.74835 1.0 G 1 1.00 0.914481 1.0 G 1 1.00 0.265033 1.0 H 1 1.00 0.87271 1.0 S 1 1.00 0.00497912 1.0 P 1 1.00 0.0163079 1.0 D 1 1.00 0.0495371 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Re 0 S 1 1.00 5.35691 1.0 S 1 1.00 3.31227 1.0 S 1 1.00 2.35834 1.0 S 1 1.00 1.54135 1.0 S 1 1.00 0.690232 1.0 S 1 1.00 0.410541 1.0 S 1 1.00 0.205239 1.0 S 1 1.00 0.0984094 1.0 P 1 1.00 8.40225 1.0 P 1 1.00 5.22925 1.0 P 1 1.00 3.23167 1.0 P 1 1.00 1.88718 1.0 P 1 1.00 1.10097 1.0 P 1 1.00 0.298023 1.0 P 1 1.00 0.204425 1.0 P 1 1.00 0.0930735 1.0 D 1 1.00 8.76011 1.0 D 1 1.00 5.20505 1.0 D 1 1.00 2.28331 1.0 D 1 1.00 1.33062 1.0 D 1 1.00 0.575818 1.0 D 1 1.00 0.36208 1.0 D 1 1.00 0.177087 1.0 F 1 1.00 5.70752 1.0 F 1 1.00 2.46581 1.0 F 1 1.00 1.3011 1.0 F 1 1.00 0.538954 1.0 F 1 1.00 0.200926 1.0 G 1 1.00 1.91193 1.0 G 1 1.00 0.975217 1.0 G 1 1.00 0.301896 1.0 H 1 1.00 0.983285 1.0 S 1 1.00 0.00531265 1.0 P 1 1.00 0.0482429 1.0 D 1 1.00 0.0736123 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Os 0 S 1 1.00 5.79093 1.0 S 1 1.00 3.62131 1.0 S 1 1.00 2.62128 1.0 S 1 1.00 1.74123 1.0 S 1 1.00 0.77521 1.0 S 1 1.00 0.456255 1.0 S 1 1.00 0.235103 1.0 S 1 1.00 0.104574 1.0 P 1 1.00 8.97892 1.0 P 1 1.00 5.70651 1.0 P 1 1.00 3.59766 1.0 P 1 1.00 1.89562 1.0 P 1 1.00 1.2792 1.0 P 1 1.00 0.325015 1.0 P 1 1.00 0.249657 1.0 P 1 1.00 0.109322 1.0 D 1 1.00 9.10649 1.0 D 1 1.00 5.04896 1.0 D 1 1.00 2.52024 1.0 D 1 1.00 1.36505 1.0 D 1 1.00 0.606732 1.0 D 1 1.00 0.383152 1.0 D 1 1.00 0.20711 1.0 F 1 1.00 5.84314 1.0 F 1 1.00 2.41993 1.0 F 1 1.00 1.29643 1.0 F 1 1.00 0.574127 1.0 F 1 1.00 0.229621 1.0 G 1 1.00 2.05524 1.0 G 1 1.00 1.07819 1.0 G 1 1.00 0.353253 1.0 H 1 1.00 1.10088 1.0 S 1 1.00 0.0508831 1.0 P 1 1.00 0.0657989 1.0 D 1 1.00 0.0750843 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ir 0 S 1 1.00 6.23964 1.0 S 1 1.00 3.95644 1.0 S 1 1.00 2.93695 1.0 S 1 1.00 1.99199 1.0 S 1 1.00 0.874257 1.0 S 1 1.00 0.506272 1.0 S 1 1.00 0.257076 1.0 S 1 1.00 0.103893 1.0 P 1 1.00 10.3996 1.0 P 1 1.00 6.32217 1.0 P 1 1.00 3.7547 1.0 P 1 1.00 1.90903 1.0 P 1 1.00 1.52894 1.0 P 1 1.00 0.390347 1.0 P 1 1.00 0.256743 1.0 P 1 1.00 0.11206 1.0 D 1 1.00 9.6418 1.0 D 1 1.00 5.36914 1.0 D 1 1.00 2.62862 1.0 D 1 1.00 1.45238 1.0 D 1 1.00 0.643512 1.0 D 1 1.00 0.400376 1.0 D 1 1.00 0.219846 1.0 F 1 1.00 5.91669 1.0 F 1 1.00 2.71603 1.0 F 1 1.00 1.45904 1.0 F 1 1.00 0.642015 1.0 F 1 1.00 0.240003 1.0 G 1 1.00 2.17178 1.0 G 1 1.00 1.20836 1.0 G 1 1.00 0.366626 1.0 H 1 1.00 1.2137 1.0 S 1 1.00 0.0507709 1.0 P 1 1.00 0.0418216 1.0 D 1 1.00 0.05008 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pt 0 S 1 1.00 7.00131 1.0 S 1 1.00 4.47652 1.0 S 1 1.00 3.31791 1.0 S 1 1.00 2.23854 1.0 S 1 1.00 0.959516 1.0 S 1 1.00 0.550579 1.0 S 1 1.00 0.170331 1.0 S 1 1.00 0.117011 1.0 P 1 1.00 13.1055 1.0 P 1 1.00 9.05413 1.0 P 1 1.00 5.60502 1.0 P 1 1.00 2.11107 1.0 P 1 1.00 1.75946 1.0 P 1 1.00 0.484914 1.0 P 1 1.00 0.26543 1.0 P 1 1.00 0.110964 1.0 D 1 1.00 10.5827 1.0 D 1 1.00 5.09974 1.0 D 1 1.00 2.80429 1.0 D 1 1.00 1.84101 1.0 D 1 1.00 0.776891 1.0 D 1 1.00 0.423092 1.0 D 1 1.00 0.194655 1.0 F 1 1.00 6.018 1.0 F 1 1.00 2.73308 1.0 F 1 1.00 1.41758 1.0 F 1 1.00 0.626542 1.0 F 1 1.00 0.216401 1.0 G 1 1.00 2.30226 1.0 G 1 1.00 1.35154 1.0 G 1 1.00 0.320244 1.0 H 1 1.00 1.31614 1.0 S 1 1.00 0.00520989 1.0 P 1 1.00 0.0719483 1.0 D 1 1.00 0.00503682 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Au 0 S 1 1.00 7.74842 1.0 S 1 1.00 4.95736 1.0 S 1 1.00 3.67619 1.0 S 1 1.00 2.4762 1.0 S 1 1.00 1.05675 1.0 S 1 1.00 0.602601 1.0 S 1 1.00 0.281497 1.0 S 1 1.00 0.0992188 1.0 P 1 1.00 13.909 1.0 P 1 1.00 7.60832 1.0 P 1 1.00 4.17819 1.0 P 1 1.00 2.65613 1.0 P 1 1.00 1.7397 1.0 P 1 1.00 0.455804 1.0 P 1 1.00 0.356411 1.0 P 1 1.00 0.122141 1.0 D 1 1.00 11.4419 1.0 D 1 1.00 5.80698 1.0 D 1 1.00 2.96122 1.0 D 1 1.00 1.84277 1.0 D 1 1.00 0.852841 1.0 D 1 1.00 0.451932 1.0 D 1 1.00 0.235526 1.0 F 1 1.00 6.17846 1.0 F 1 1.00 3.3222 1.0 F 1 1.00 1.65872 1.0 F 1 1.00 0.752391 1.0 F 1 1.00 0.261603 1.0 G 1 1.00 2.37857 1.0 G 1 1.00 1.45618 1.0 G 1 1.00 0.402007 1.0 H 1 1.00 1.451 1.0 S 1 1.00 0.0502205 1.0 P 1 1.00 0.0810429 1.0 D 1 1.00 0.0704688 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Hg 0 S 1 1.00 4.83454 1.0 S 1 1.00 3.90247 1.0 S 1 1.00 3.31641 1.0 S 1 1.00 2.5513 1.0 S 1 1.00 1.3775 1.0 S 1 1.00 0.725202 1.0 S 1 1.00 0.288587 1.0 S 1 1.00 0.119819 1.0 P 1 1.00 15.8198 1.0 P 1 1.00 8.92086 1.0 P 1 1.00 5.32038 1.0 P 1 1.00 2.86898 1.0 P 1 1.00 2.22579 1.0 P 1 1.00 0.537595 1.0 P 1 1.00 0.346735 1.0 P 1 1.00 0.158999 1.0 D 1 1.00 10.1859 1.0 D 1 1.00 5.77011 1.0 D 1 1.00 3.24801 1.0 D 1 1.00 1.92424 1.0 D 1 1.00 0.951443 1.0 D 1 1.00 0.522271 1.0 D 1 1.00 0.269502 1.0 F 1 1.00 6.95896 1.0 F 1 1.00 4.43054 1.0 F 1 1.00 2.02041 1.0 F 1 1.00 0.906676 1.0 F 1 1.00 0.323627 1.0 G 1 1.00 2.53119 1.0 G 1 1.00 1.59087 1.0 G 1 1.00 0.466327 1.0 H 1 1.00 1.61141 1.0 S 1 1.00 0.0295703 1.0 P 1 1.00 0.0655491 1.0 D 1 1.00 0.121469 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Tl 0 S 1 1.00 13.9132 1.0 S 1 1.00 8.48076 1.0 S 1 1.00 6.22686 1.0 S 1 1.00 4.00617 1.0 S 1 1.00 1.83561 1.0 S 1 1.00 0.76802 1.0 S 1 1.00 0.401247 1.0 S 1 1.00 0.156574 1.0 S 1 1.00 0.0881267 1.0 P 1 1.00 7.15437 1.0 P 1 1.00 6.08047 1.0 P 1 1.00 4.37153 1.0 P 1 1.00 1.57945 1.0 P 1 1.00 1.11485 1.0 P 1 1.00 0.384033 1.0 P 1 1.00 0.205634 1.0 P 1 1.00 0.120417 1.0 D 1 1.00 10.9271 1.0 D 1 1.00 6.18139 1.0 D 1 1.00 3.63893 1.0 D 1 1.00 1.69428 1.0 D 1 1.00 0.744792 1.0 D 1 1.00 0.286074 1.0 D 1 1.00 0.105504 1.0 F 1 1.00 4.73381 1.0 F 1 1.00 3.47266 1.0 F 1 1.00 1.51457 1.0 F 1 1.00 0.628334 1.0 F 1 1.00 0.236725 1.0 G 1 1.00 2.62038 1.0 G 1 1.00 0.470349 1.0 S 1 1.00 0.0495602 1.0 P 1 1.00 0.0742465 1.0 D 1 1.00 0.0788166 1.0 F 1 1.00 0.0882879 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pb 0 S 1 1.00 13.8189 1.0 S 1 1.00 8.56966 1.0 S 1 1.00 6.3889 1.0 S 1 1.00 4.14288 1.0 S 1 1.00 1.65717 1.0 S 1 1.00 0.759527 1.0 S 1 1.00 0.468189 1.0 S 1 1.00 0.185111 1.0 S 1 1.00 0.113449 1.0 P 1 1.00 7.81753 1.0 P 1 1.00 6.01711 1.0 P 1 1.00 4.21893 1.0 P 1 1.00 1.88944 1.0 P 1 1.00 1.14822 1.0 P 1 1.00 0.423924 1.0 P 1 1.00 0.271426 1.0 P 1 1.00 0.147514 1.0 D 1 1.00 11.3652 1.0 D 1 1.00 6.32387 1.0 D 1 1.00 4.03606 1.0 D 1 1.00 1.84286 1.0 D 1 1.00 0.861628 1.0 D 1 1.00 0.340549 1.0 D 1 1.00 0.137625 1.0 F 1 1.00 4.89456 1.0 F 1 1.00 3.81309 1.0 F 1 1.00 1.5441 1.0 F 1 1.00 0.734346 1.0 F 1 1.00 0.281082 1.0 G 1 1.00 2.88854 1.0 G 1 1.00 0.548736 1.0 S 1 1.00 0.0500001 1.0 P 1 1.00 0.0946168 1.0 D 1 1.00 0.0876424 1.0 F 1 1.00 0.114803 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Bi 0 S 1 1.00 15.1774 1.0 S 1 1.00 9.42966 1.0 S 1 1.00 6.93758 1.0 S 1 1.00 4.39665 1.0 S 1 1.00 1.84819 1.0 S 1 1.00 0.886403 1.0 S 1 1.00 0.517423 1.0 S 1 1.00 0.212094 1.0 S 1 1.00 0.134275 1.0 P 1 1.00 7.776 1.0 P 1 1.00 6.34335 1.0 P 1 1.00 4.29042 1.0 P 1 1.00 2.37065 1.0 P 1 1.00 1.1691 1.0 P 1 1.00 0.472126 1.0 P 1 1.00 0.350389 1.0 P 1 1.00 0.16917 1.0 D 1 1.00 10.7604 1.0 D 1 1.00 6.18748 1.0 D 1 1.00 4.51776 1.0 D 1 1.00 2.13524 1.0 D 1 1.00 1.02673 1.0 D 1 1.00 0.390404 1.0 D 1 1.00 0.177617 1.0 F 1 1.00 4.93922 1.0 F 1 1.00 4.00402 1.0 F 1 1.00 1.83691 1.0 F 1 1.00 0.837738 1.0 F 1 1.00 0.328571 1.0 G 1 1.00 3.14091 1.0 G 1 1.00 0.635959 1.0 S 1 1.00 0.050161 1.0 P 1 1.00 0.11758 1.0 D 1 1.00 0.089581 1.0 F 1 1.00 0.141863 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Po 0 S 1 1.00 15.7263 1.0 S 1 1.00 9.85553 1.0 S 1 1.00 7.27012 1.0 S 1 1.00 4.61234 1.0 S 1 1.00 1.97362 1.0 S 1 1.00 0.895338 1.0 S 1 1.00 0.487312 1.0 S 1 1.00 0.236816 1.0 S 1 1.00 0.168049 1.0 P 1 1.00 8.29319 1.0 P 1 1.00 6.52948 1.0 P 1 1.00 4.39323 1.0 P 1 1.00 2.49637 1.0 P 1 1.00 1.28721 1.0 P 1 1.00 0.527022 1.0 P 1 1.00 0.393837 1.0 P 1 1.00 0.18913 1.0 D 1 1.00 12.1222 1.0 D 1 1.00 6.99895 1.0 D 1 1.00 4.64264 1.0 D 1 1.00 2.02022 1.0 D 1 1.00 1.08416 1.0 D 1 1.00 0.451856 1.0 D 1 1.00 0.194258 1.0 F 1 1.00 5.45771 1.0 F 1 1.00 4.11949 1.0 F 1 1.00 1.73225 1.0 F 1 1.00 0.86711 1.0 F 1 1.00 0.359292 1.0 G 1 1.00 3.38498 1.0 G 1 1.00 0.71087 1.0 S 1 1.00 0.0449428 1.0 P 1 1.00 0.0852433 1.0 D 1 1.00 0.0660325 1.0 F 1 1.00 0.126668 1.0 ! A. Hellweg, D. Rappoport, to be published. **** At 0 S 1 1.00 16.4482 1.0 S 1 1.00 10.282 1.0 S 1 1.00 7.57018 1.0 S 1 1.00 4.75439 1.0 S 1 1.00 2.18389 1.0 S 1 1.00 0.972912 1.0 S 1 1.00 0.500654 1.0 S 1 1.00 0.255193 1.0 S 1 1.00 0.184717 1.0 P 1 1.00 8.65236 1.0 P 1 1.00 6.82939 1.0 P 1 1.00 4.63686 1.0 P 1 1.00 2.6701 1.0 P 1 1.00 1.28439 1.0 P 1 1.00 0.603088 1.0 P 1 1.00 0.426569 1.0 P 1 1.00 0.224372 1.0 D 1 1.00 13.3073 1.0 D 1 1.00 7.51844 1.0 D 1 1.00 4.64679 1.0 D 1 1.00 2.23144 1.0 D 1 1.00 1.15522 1.0 D 1 1.00 0.518217 1.0 D 1 1.00 0.221684 1.0 F 1 1.00 5.86502 1.0 F 1 1.00 4.32209 1.0 F 1 1.00 1.75299 1.0 F 1 1.00 0.954842 1.0 F 1 1.00 0.396485 1.0 G 1 1.00 3.64517 1.0 G 1 1.00 0.795024 1.0 S 1 1.00 0.0557748 1.0 P 1 1.00 0.10001 1.0 D 1 1.00 0.0796596 1.0 F 1 1.00 0.147443 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rn 0 S 1 1.00 17.191 1.0 S 1 1.00 10.8818 1.0 S 1 1.00 8.20118 1.0 S 1 1.00 5.31868 1.0 S 1 1.00 2.69496 1.0 S 1 1.00 1.24523 1.0 S 1 1.00 0.655947 1.0 S 1 1.00 0.275733 1.0 S 1 1.00 0.155381 1.0 P 1 1.00 9.38475 1.0 P 1 1.00 6.72951 1.0 P 1 1.00 5.16872 1.0 P 1 1.00 2.82678 1.0 P 1 1.00 1.35475 1.0 P 1 1.00 0.652642 1.0 P 1 1.00 0.459551 1.0 P 1 1.00 0.263041 1.0 D 1 1.00 14.2388 1.0 D 1 1.00 7.90109 1.0 D 1 1.00 4.72396 1.0 D 1 1.00 2.52539 1.0 D 1 1.00 1.44725 1.0 D 1 1.00 0.642227 1.0 D 1 1.00 0.44689 1.0 D 1 1.00 0.17345 1.0 F 1 1.00 6.88057 1.0 F 1 1.00 4.64561 1.0 F 1 1.00 2.81168 1.0 F 1 1.00 1.32241 1.0 F 1 1.00 0.710226 1.0 F 1 1.00 0.350946 1.0 G 1 1.00 0.608027 1.0 G 1 1.00 3.45701 1.0 G 1 1.00 2.69059 1.0 G 1 1.00 0.961531 1.0 H 1 1.00 3.99778 1.0 H 1 1.00 2.36646 1.0 H 1 1.00 1.08234 1.0 S 1 1.00 0.0736502 1.0 P 1 1.00 0.129833 1.0 D 1 1.00 0.0968856 1.0 F 1 1.00 0.162725 1.0 ! A. Hellweg, D. Rappoport, to be published. **** libint-2.3.0-beta.3/lib/basis/def2-svpd.g94000066400000000000000000001331561303576675600200700ustar00rootroot00000000000000! Def2-SVPD EMSL Basis Set Exchange Library 2/01/15 6:41 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: Dmitrij Rappoport,F. Furche, Property-optimized Gaussian basis sets for molecular response calculations, J. Chem. Phys. 133, 134105 (2010). ! **** H 0 S 3 1.00 13.010701000 0.19682158000E-01 1.9622572000 0.13796524000 0.44453796000 0.47831935000 S 1 1.00 0.12194962000 1.0000000 P 1 1.00 0.80000000000 1.0000000 P 1 1.00 0.11704099050 1.0000000 **** He 0 S 3 1.00 38.354936737 0.23814288905E-01 5.7689081479 0.15490906777 1.2399407035 0.46998096633 S 1 1.00 0.29757815953 1.0000000 P 1 1.00 1.0000000000 1.0000000 P 1 1.00 0.22039119441 1.0000000 **** Li 0 S 5 1.00 266.27785516 0.64920150325E-02 40.069783447 0.47747863215E-01 9.0559944389 0.20268796111 2.4503009051 0.48606574817 0.72209571855 0.43626977955 S 1 1.00 0.52810884721E-01 1.0000000 S 1 1.00 0.20960948798E-01 1.0000000 P 2 1.00 1.4500000000 0.25860000000 0.30000000000 1.0000000000 P 1 1.00 0.82000000000E-01 1.0000000 P 1 1.00 0.26347662457E-01 1.0000000 **** Be 0 S 5 1.00 515.18616125 0.55615307983E-02 77.511037595 0.41190068062E-01 17.552481693 0.17913378108 4.8028940596 0.44736716455 1.4516214316 0.42009581920 S 1 1.00 0.13281633620 1.0000000 S 1 1.00 0.45837372213E-01 1.0000000 P 3 1.00 3.6316917145 -0.29033998305E-01 0.71695694366 -0.16877854032 0.19541932860 -0.51403419628 P 1 1.00 0.60515465890E-01 1.0000000 P 1 1.00 0.30181880660E-01 1.0000000 **** B 0 S 5 1.00 839.31830086 -0.55929201074E-02 126.26464843 -0.41565520771E-01 28.620600763 -0.18299816983 7.8793722710 -0.46540391866 2.4088857172 -0.44173884791 S 1 1.00 0.25105109036 1.0000000 S 1 1.00 0.83648866069E-01 1.0000000 S 1 1.00 0.42351565332E-01 1.0000000 P 3 1.00 6.0332223619 -0.35603672456E-01 1.2499157866 -0.19895775769 0.33871676350 -0.50850202618 P 1 1.00 0.96415632351E-01 1.0000000 D 1 1.00 0.50000000000 1.0000000 D 1 1.00 0.74392443101E-01 1.0000000 **** C 0 S 5 1.00 1238.4016938 0.54568832082E-02 186.29004992 0.40638409211E-01 42.251176346 0.18025593888 11.676557932 0.46315121755 3.5930506482 0.44087173314 S 1 1.00 0.40245147363 1.0000000 S 1 1.00 0.13090182668 1.0000000 S 1 1.00 0.67053540256E-01 1.0000000 P 3 1.00 9.4680970621 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-0.11198808009 26.726257934 0.64752124207 11.124501923 0.44241976651 S 3 1.00 19.888520061 -0.22857227762 3.3668473803 0.73591359951 1.5249277839 0.44330199577 S 1 1.00 0.29630037912 1.0000000 S 1 1.00 0.11009288974 1.0000000 S 1 1.00 0.42167294728E-01 1.0000000 P 5 1.00 1455.9068120 0.88203597043E-02 343.75101831 0.66875851967E-01 109.29554964 0.26640578080 39.707711022 0.53834928422 14.950185232 0.36303281993 P 3 1.00 8.0208962094 0.34153807025 3.2934649756 0.57257906583 1.4058602438 0.25549813222 P 1 1.00 0.45076123226 1.0000000 P 1 1.00 0.13353413325 1.0000000 P 1 1.00 0.34396697938E-01 1.0000000 D 4 1.00 94.494024044 0.23490101098E-01 27.188185260 0.13747735767 9.5091567352 0.36649929124 3.4170516853 0.48750989884 D 1 1.00 1.1479590083 1.0000000 D 1 1.00 0.33800000000 1.0000000 D 1 1.00 0.82767380906E-01 1.0000000 **** Br 0 S 6 1.00 113286.3877600 0.14283037779E-02 17009.6263030 0.10950417496E-01 3870.1842567 0.54421006604E-01 1093.0357227 0.19047907695 356.39721797 0.39024642737 123.12539643 0.30814432514 S 3 1.00 236.74084007 -0.11228065671 28.468661070 0.64775962312 11.883443722 0.44235575986 S 3 1.00 21.269633312 -0.22642576323 3.6129226841 0.73823712008 1.6626648969 0.42683868694 S 1 1.00 0.34823793232 1.0000000 S 1 1.00 0.13019031394 1.0000000 S 1 1.00 0.50966709763E-01 1.0000000 P 5 1.00 1560.2801881 0.87166669072E-02 368.47859205 0.66243637420E-01 117.22978849 0.26495610385 42.648909248 0.53839160587 16.087225096 0.36579387888 P 3 1.00 8.6352810058 0.34248787366 3.5613665502 0.57500678213 1.5292626609 0.24330394172 P 1 1.00 0.53064294848 1.0000000 P 1 1.00 0.15702758965 1.0000000 P 1 1.00 0.39636841846E-01 1.0000000 D 4 1.00 104.85518642 0.22650147581E-01 30.281143688 0.13455483230 10.651394267 0.36474454537 3.8699456233 0.49044587056 D 1 1.00 1.3240876762 1.0000000 D 1 1.00 0.38900000000 1.0000000 D 1 1.00 0.96543342393E-01 1.0000000 **** Kr 0 S 6 1.00 120165.6487500 0.14294234496E-02 18042.5001690 0.10959597020E-01 4105.1800388 0.54479647470E-01 1159.4447248 0.19081239122 378.13810346 0.39140445949 130.67610045 0.31007346689 S 3 1.00 250.96373353 -0.11258604011 30.265930380 0.64816322524 12.668110757 0.44240238994 S 3 1.00 22.697940101 -0.22391964908 3.8673017398 0.74060953026 1.8013706671 0.40803658445 S 1 1.00 0.40308639136 1.0000000 S 1 1.00 0.15170527749 1.0000000 S 1 1.00 0.60450731670E-01 1.0000000 P 5 1.00 1668.5736623 0.86215009803E-02 394.13862798 0.65665506884E-01 125.46644854 0.26366576697 45.704992729 0.53867658574 17.270133229 0.36865167502 P 3 1.00 9.2699487770 0.34346189015 3.8364617719 0.57784776196 1.6467163312 0.23075615197 P 1 1.00 0.61479686489 1.0000000 P 1 1.00 0.18319467414 1.0000000 P 1 1.00 0.45792563991E-01 1.0000000 D 4 1.00 115.55868603 0.21945485333E-01 33.477985864 0.13211212879 11.834450207 0.36333306964 4.3408254894 0.49300484446 D 1 1.00 1.5079273157 1.0000000 D 1 1.00 0.44300000000 1.0000000 D 1 1.00 0.11235044486 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-tzvp-c.g94000066400000000000000000003237121303576675600203360ustar00rootroot00000000000000def2-TZVP C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 * S 1 1.00 9.33521609 .64609379 S 1 1.00 1.86110704 1.37005241 S 1 1.00 .59512466 1.00000000 S 1 1.00 .26448099 1.00000000 P 2 1.00 2.45249821 .13284956 1.35403830 1.45276215 P 1 1.00 .59522394 1.00000000 D 2 1.00 1.58163766 1.49367397 .62743960 -.01070690 ! C. Hättig; PCCP 7, 59 (2005). **** He 0 * S 1 1.00 24.71889717 .26232950 S 1 1.00 5.35952422 .74373221 S 1 1.00 1.56023734 1.00000000 S 1 1.00 .55343668 1.00000000 P 1 1.00 6.94853275 -.26439504 P 1 1.00 3.47887085 1.62594634 P 1 1.00 1.23998485 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Li 0 * S 1 1.00 85.45104308 .25324236 S 1 1.00 17.87567441 1.43298030 S 1 1.00 4.47193376 .90772073 S 1 1.00 2.71544889 .23753913 S 1 1.00 1.18173544 -.44771122 S 1 1.00 .42837629 1.00000000 S 1 1.00 .16838543 1.00000000 S 1 1.00 .10506578 1.00000000 S 1 1.00 .04332633 1.00000000 P 1 1.00 7.13462429 .21273138 P 1 1.00 2.65072928 .38815992 P 1 1.00 .68766224 1.43472717 P 1 1.00 .33680161 1.00000000 P 1 1.00 .15852579 1.00000000 D 1 1.00 3.66955976 -.76839821 D 1 1.00 .63295635 1.77449682 D 1 1.00 .14763175 1.23018018 ! C. Hättig; PCCP 7, 59 (2005). **** Be 0 S 1 1.00 86.811 1.0 S 1 1.00 17.9817 1.0 S 1 1.00 7.76959 1.0 S 1 1.00 2.77177 1.0 S 1 1.00 1.14846 1.0 S 1 1.00 0.393302 1.0 S 1 1.00 0.231354 1.0 S 1 1.00 0.0968246 1.0 S 1 1.00 0.056588 1.0 P 1 1.00 17.1963 1.0 P 1 1.00 6.33913 1.0 P 1 1.00 2.72354 1.0 P 1 1.00 0.747063 1.0 P 1 1.00 0.304757 1.0 P 1 1.00 0.127151 1.0 D 1 1.00 2.75539 1.0 D 1 1.00 0.464602 1.0 D 1 1.00 0.270137 1.0 F 1 1.00 0.222911 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** B 0 * S 1 1.00 146.41098372 .75852308 S 1 1.00 31.84652451 1.61698852 S 1 1.00 12.98314672 .52609360 S 1 1.00 5.48098028 1.00000000 S 1 1.00 1.96749781 1.00000000 S 1 1.00 .68668946 1.00000000 S 1 1.00 .24674611 1.00000000 S 1 1.00 .14934320 1.00000000 P 1 1.00 16.14221491 1.11913551 P 1 1.00 4.19045214 1.15216884 P 1 1.00 1.78158518 1.00000000 P 1 1.00 .71351509 1.00000000 P 1 1.00 .32237849 1.00000000 P 1 1.00 .15324320 1.00000000 D 2 1.00 6.52130491 .20543871 2.31591148 1.42659072 D 1 1.00 .86363911 1.00000000 D 1 1.00 .37498583 1.00000000 D 1 1.00 .14209836 1.00000000 F 1 1.00 2.21866183 .81087004 F 1 1.00 .74288816 1.75975495 F 1 1.00 .39772732 .33568155 G 1 1.00 .76379684 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** C 0 * S 1 1.00 281.47693316 .48911748 S 1 1.00 59.86260691 1.52506644 S 1 1.00 23.28284492 .53278071 S 1 1.00 9.43365439 1.00000000 S 1 1.00 3.31157947 1.00000000 S 1 1.00 1.07438579 1.00000000 S 1 1.00 .40591700 1.00000000 S 1 1.00 .20682782 1.00000000 P 1 1.00 24.79432276 1.27505829 P 1 1.00 6.37908678 1.30659648 P 1 1.00 2.73619827 1.00000000 P 1 1.00 1.13180785 1.00000000 P 1 1.00 .49171280 1.00000000 P 1 1.00 .23760591 1.00000000 D 2 1.00 9.06768796 .47011119 3.41167689 1.34112442 D 1 1.00 1.41501615 1.00000000 D 1 1.00 .58793486 1.00000000 D 1 1.00 .25753087 1.00000000 F 1 1.00 2.38701735 .79093613 F 1 1.00 1.16067992 1.39179984 F 1 1.00 .55289817 .10532469 G 1 1.00 1.22884707 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** N 0 * S 1 1.00 291.18394257 .56533084 S 1 1.00 62.03053238 1.37490932 S 1 1.00 21.98113229 .28294012 S 1 1.00 9.06711534 1.00000000 S 1 1.00 3.60654848 1.00000000 S 1 1.00 1.37284474 1.00000000 S 1 1.00 .63709085 1.00000000 S 1 1.00 .26907231 1.00000000 P 1 1.00 34.12169197 1.03739350 P 1 1.00 8.66927085 .98879118 P 1 1.00 3.96958444 1.00000000 P 1 1.00 1.67569027 1.00000000 P 1 1.00 .69769401 1.00000000 P 1 1.00 .33582544 1.00000000 D 2 1.00 12.72717340 .53636257 5.02916611 1.31247449 D 1 1.00 2.09125025 1.00000000 D 1 1.00 .85902043 1.00000000 D 1 1.00 .35068479 1.00000000 F 1 1.00 3.46865369 .90354051 F 1 1.00 1.66865042 1.65562725 F 1 1.00 .80947600 .24984638 G 1 1.00 1.78131415 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** O 0 * S 1 1.00 364.91291000 .58060340 S 1 1.00 77.38709400 1.40179846 S 1 1.00 24.30170600 .34994600 S 1 1.00 8.43695450 1.00000000 S 1 1.00 3.15279410 1.00000000 S 1 1.00 1.57754300 1.00000000 S 1 1.00 .78178244 1.00000000 S 1 1.00 .31652679 1.00000000 P 1 1.00 56.73594800 1.04911649 P 1 1.00 14.99721700 1.13960439 P 1 1.00 5.64281160 1.00000000 P 1 1.00 2.40692198 1.00000000 P 1 1.00 1.02640596 1.00000000 P 1 1.00 .43769977 1.00000000 D 2 1.00 12.44682100 1.14971821 6.12169170 .95355196 D 1 1.00 2.71029490 1.00000000 D 1 1.00 1.15240610 1.00000000 D 1 1.00 .41386174 1.00000000 F 1 1.00 4.77935390 .36170900 F 1 1.00 2.32046420 1.78111990 F 1 1.00 1.09128040 .45330353 G 1 1.00 2.33831070 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** F 0 * S 1 1.00 423.09461295 .76390649 S 1 1.00 94.25656621 1.36572654 S 1 1.00 32.83700743 .46102666 S 1 1.00 11.82804368 1.00000000 S 1 1.00 4.57669070 1.00000000 S 1 1.00 2.03364328 1.00000000 S 1 1.00 .98129033 1.00000000 S 1 1.00 .39644813 1.00000000 P 1 1.00 53.94494177 1.59714200 P 1 1.00 14.01875386 1.12931208 P 1 1.00 4.90086412 1.00000000 P 1 1.00 2.53312778 1.00000000 P 1 1.00 1.17650888 1.00000000 P 1 1.00 .52636887 1.00000000 D 2 1.00 25.04696132 .59910575 9.58418954 1.00663766 D 1 1.00 3.48946293 1.00000000 D 1 1.00 1.58103228 1.00000000 D 1 1.00 .50968658 1.00000000 F 1 1.00 6.51676748 .17116274 F 1 1.00 3.08300338 1.44883740 F 1 1.00 1.43439592 .43282911 G 1 1.00 3.12578867 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ne 0 S 1 1.00 626.227 1.0 S 1 1.00 141.09 1.0 S 1 1.00 29.4706 1.0 S 1 1.00 11.3204 1.0 S 1 1.00 4.62065 1.0 S 1 1.00 1.88601 1.0 S 1 1.00 1.09986 1.0 S 1 1.00 0.506496 1.0 P 1 1.00 89.1569 1.0 P 1 1.00 25.1456 1.0 P 1 1.00 8.54541 1.0 P 1 1.00 3.87801 1.0 P 1 1.00 1.61638 1.0 P 1 1.00 0.676412 1.0 D 2 1.00 25.0470 0.701458 9.58419 0.991667 D 1 1.00 4.56241 1.0 D 1 1.00 2.14273 1.0 D 1 1.00 0.627853 1.0 F 1 1.00 9.17098 1.0 F 1 1.00 4.20953 1.0 F 1 1.00 1.90355 1.0 G 1 1.00 4.10996 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Na 0 S 1 1.00 217.13 1.0 S 1 1.00 80.1297 1.0 S 1 1.00 30.5754 1.0 S 1 1.00 11.5974 1.0 S 1 1.00 4.45441 1.0 S 1 1.00 1.76426 1.0 S 1 1.00 0.83436 1.0 S 1 1.00 0.367879 1.0 S 1 1.00 0.160069 1.0 S 1 1.00 0.0695912 1.0 P 1 1.00 43.0412 1.0 P 1 1.00 14.6233 1.0 P 1 1.00 4.9224 1.0 P 1 1.00 2.85604 1.0 P 1 1.00 1.01439 1.0 P 1 1.00 0.439945 1.0 P 1 1.00 0.138729 1.0 P 1 1.00 0.0840476 1.0 D 1 1.00 25.231 1.0 D 1 1.00 8.52236 1.0 D 1 1.00 3.81672 1.0 D 1 1.00 1.1589 1.0 D 1 1.00 0.513551 1.0 D 1 1.00 0.150427 1.0 F 1 1.00 8.48954 1.0 F 1 1.00 3.93394 1.0 F 1 1.00 1.21949 1.0 F 1 1.00 0.49973 1.0 F 1 1.00 0.199753 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mg 0 S 1 1.00 217.78 1.0 S 1 1.00 76.5198 1.0 S 1 1.00 28.5192 1.0 S 1 1.00 11.7105 1.0 S 1 1.00 5.36097 1.0 S 1 1.00 2.12784 1.0 S 1 1.00 0.907795 1.0 S 1 1.00 0.374607 1.0 S 1 1.00 0.169664 1.0 S 1 1.00 0.082582 1.0 P 1 1.00 51.3402 1.0 P 1 1.00 13.4595 1.0 P 1 1.00 5.56068 1.0 P 1 1.00 3.67248 1.0 P 1 1.00 1.34778 1.0 P 1 1.00 0.762616 1.0 P 1 1.00 0.266713 1.0 P 1 1.00 0.108417 1.0 D 1 1.00 21.8532 1.0 D 1 1.00 6.06006 1.0 D 1 1.00 3.39844 1.0 D 1 1.00 1.28382 1.0 D 1 1.00 0.372446 1.0 D 1 1.00 0.131873 1.0 F 1 1.00 10.7197 1.0 F 1 1.00 5.07379 1.0 F 1 1.00 1.2132 1.0 F 1 1.00 0.307075 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Al 0 S 2 1.00 300.70420000 1.18256078 104.82771000 .75032101 S 1 1.00 40.61713600 .78924033 S 1 1.00 16.22645300 1.00000000 S 1 1.00 6.81052490 1.00000000 S 1 1.00 3.10160330 1.00000000 S 1 1.00 1.29231030 1.00000000 S 1 1.00 .60814018 1.00000000 S 1 1.00 .26726985 1.00000000 S 1 1.00 .14466385 1.00000000 P 1 1.00 77.97510800 -.82198532 P 1 1.00 9.55563635 .83563139 P 1 1.00 5.62096256 1.80463505 P 1 1.00 2.19926770 1.00000000 P 1 1.00 .85134663 1.00000000 P 1 1.00 .34984438 1.00000000 P 1 1.00 .16734354 1.00000000 D 2 1.00 35.79413300 .86201923 12.01432900 1.40646258 D 1 1.00 4.40139680 .59250754 D 1 1.00 2.10813750 1.00000000 D 1 1.00 .96561981 1.00000000 D 1 1.00 .44612743 1.00000000 D 1 1.00 .19549324 1.00000000 F 1 1.00 5.7814992206 1.0000000000 F 1 1.00 2.6295880422 1.0000000000 F 1 1.00 0.68404350994 1.0000000000 F 1 1.00 0.45836706642 1.0000000000 F 1 1.00 0.20677096320 1.0000000000 G 1 1.00 1.3010473175 1.0000000000 G 1 1.00 0.35111239426 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Si 0 S 2 1.00 252.95316000 1.51090391 93.61980100 -.11996911 S 1 1.00 34.90955700 -.50047579 S 1 1.00 11.18095300 1.00000000 S 1 1.00 6.52098190 1.00000000 S 1 1.00 3.38219430 1.00000000 S 1 1.00 1.32509420 1.00000000 S 1 1.00 .51925936 1.00000000 S 1 1.00 .24523251 1.00000000 S 1 1.00 .12935530 1.00000000 P 1 1.00 81.94488700 -.64542929 P 1 1.00 9.83495350 1.54270173 P 1 1.00 4.83763590 .33931377 P 1 1.00 1.77864770 -.99311150 P 1 1.00 .69339970 1.00000000 P 1 1.00 .40788218 1.00000000 P 1 1.00 .15632603 1.51139817 D 2 1.00 47.16636000 .78720200 15.00007800 1.80566812 D 1 1.00 3.96467760 .70726547 D 1 1.00 2.33216330 -.30684335 D 1 1.00 .65273451 1.00000000 D 1 1.00 .36848652 1.00000000 D 1 1.00 .15916560 1.00000000 F 1 1.00 7.9401974957 1.0000000000 F 1 1.00 3.5489998282 1.0000000000 F 1 1.00 1.3000060620 1.0000000000 F 1 1.00 0.61563942171 1.0000000000 F 1 1.00 0.29155067749 1.0000000000 G 1 1.00 1.8443341045 1.0000000000 G 1 1.00 0.51224369309 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** P 0 S 2 1.00 299.02239127 1.18280040 105.53104017 .06130569 S 1 1.00 38.45666140 -.67542636 S 1 1.00 13.18151043 1.00000000 S 1 1.00 7.67135153 1.00000000 S 1 1.00 4.03409415 1.00000000 S 1 1.00 1.69455023 1.00000000 S 1 1.00 .72764573 1.00000000 S 1 1.00 .31718400 1.00000000 S 1 1.00 .16358306 1.00000000 P 1 1.00 89.31440733 -.61569414 P 1 1.00 12.45122715 1.30267720 P 1 1.00 6.18569317 .37332846 P 1 1.00 2.20221854 -.53223460 P 1 1.00 .87430756 1.00000000 P 1 1.00 .52560287 .50000186 P 1 1.00 .20942777 .49999414 D 2 1.00 54.52241961 .63626601 17.58552162 1.54574911 D 1 1.00 5.05626997 .48209388 D 1 1.00 2.78509427 .11242962 D 1 1.00 .86436165 1.00000000 D 1 1.00 .48264476 1.00000000 D 1 1.00 .20388351 1.00000000 F 1 1.00 9.0738102843 1.0000000000 F 1 1.00 3.5046468322 1.0000000000 F 1 1.00 1.3807901291 1.0000000000 F 1 1.00 0.75615139217 1.0000000000 F 1 1.00 0.38481386692 1.0000000000 G 1 1.00 2.5412556753 1.0000000000 G 1 1.00 0.69630924691 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** S 0 S 2 1.00 345.09162253 1.48919937 117.44227934 .17581282 S 1 1.00 42.00376580 -1.09169378 S 1 1.00 15.18206785 1.00000000 S 1 1.00 8.82172115 1.00000000 S 1 1.00 4.68599401 1.00000000 S 1 1.00 2.06400626 1.00000000 S 1 1.00 .93603209 1.00000000 S 1 1.00 .38913549 1.00000000 S 1 1.00 .19781082 1.00000000 P 1 1.00 96.68392766 -.79923793 P 1 1.00 15.06750080 1.54346023 P 1 1.00 7.53375044 .43808368 P 1 1.00 2.62578939 1.00000000 P 1 1.00 1.17330564 1.00000000 P 1 1.00 .63125153 1.00000000 P 1 1.00 .32454873 1.00000000 D 2 1.00 61.87847923 1.07123562 20.17096523 1.70422469 D 1 1.00 6.14786234 .55602682 D 1 1.00 3.23802524 1.00000000 D 1 1.00 1.11538470 1.00000000 D 1 1.00 .60336661 1.00000000 D 1 1.00 .24224219 1.00000000 F 1 1.00 11.302730326 1.0000000000 F 1 1.00 4.9503455707 1.0000000000 F 1 1.00 1.8154279285 1.0000000000 F 1 1.00 1.0290097097 1.0000000000 F 1 1.00 0.48920031399 1.0000000000 G 1 1.00 2.9569474559 1.0000000000 G 1 1.00 0.86383824993 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Cl 0 S 2 1.00 385.89005709 1.48825989 130.70883193 -.17009471 S 1 1.00 46.53749429 -.73044381 S 1 1.00 17.24640258 1.00000000 S 1 1.00 9.27291906 1.00000000 S 1 1.00 5.01917584 1.00000000 S 1 1.00 2.34352355 1.00000000 S 1 1.00 1.15830222 1.00000000 S 1 1.00 .56062866 1.00000000 S 1 1.00 .26445562 1.00000000 P 1 1.00 97.85776348 -.75584284 P 1 1.00 17.00509146 1.59383591 P 1 1.00 10.00299497 .27403007 P 1 1.00 3.12161431 -8.01712910 P 1 1.00 1.38917704 1.00000000 P 1 1.00 .81716296 1.00000000 P 1 1.00 .36897742 1.00000000 D 2 1.00 72.64014563 .69836327 23.83957402 .98150402 D 1 1.00 7.41751454 .36971355 D 1 1.00 4.09677307 1.11137938 D 1 1.00 1.37427303 1.00000000 D 1 1.00 .76852231 1.00000000 D 1 1.00 .29102728 1.00000000 F 1 1.00 13.334635630 1.0000000000 F 1 1.00 5.1060775290 1.0000000000 F 1 1.00 2.0068485693 1.0000000000 F 1 1.00 1.2815228635 1.0000000000 F 1 1.00 0.59658382256 1.0000000000 G 1 1.00 3.6953007741 1.0000000000 G 1 1.00 1.0946908098 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ar 0 S 2 1.00 581.184 -1.01628 165.101 3.18488 S 1 1.00 60.0502 1.00000 S 1 1.00 15.2676 1.00000 S 1 1.00 7.87286 1.00000 S 1 1.00 4.81212 1.00000 S 1 1.00 2.51481 1.00000 S 1 1.00 1.43151 1.00000 S 1 1.00 0.683774 1.00000 S 1 1.00 0.286715 1.00000 P 1 1.00 95.7281 1.00000 P 1 1.00 23.7126 1.00000 P 1 1.00 9.50489 1.00000 P 1 1.00 3.87991 1.00000 P 1 1.00 2.08975 1.00000 P 1 1.00 1.12555 1.00000 P 1 1.00 0.558344 1.00000 D 2 1.00 82.5392 1.09088 26.2760 2.11882 D 1 1.00 9.40744 1.00000 D 1 1.00 3.91259 1.00000 D 1 1.00 1.62726 1.00000 D 1 1.00 0.949905 1.00000 D 1 1.00 0.347932 1.00000 F 1 1.00 15.586304207 1.0000000000 F 1 1.00 6.0271769796 1.0000000000 F 1 1.00 2.3410113748 1.0000000000 F 1 1.00 1.4865380838 1.0000000000 F 1 1.00 0.70370885563 1.0000000000 G 1 1.00 4.6932752519 1.0000000000 G 1 1.00 1.3740549263 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** K 0 S 1 1.00 81.1062 1.0 S 1 1.00 34.0617 1.0 S 1 1.00 15.1982 1.0 S 1 1.00 6.5134 1.0 S 1 1.00 2.51865 1.0 S 1 1.00 1.33939 1.0 S 1 1.00 0.697083 1.0 S 1 1.00 0.375252 1.0 S 1 1.00 0.207004 1.0 S 1 1.00 0.12854 1.0 S 1 1.00 0.0688732 1.0 P 1 1.00 14.8293 1.0 P 1 1.00 6.39289 1.0 P 1 1.00 2.18312 1.0 P 1 1.00 1.13857 1.0 P 1 1.00 0.684013 1.0 P 1 1.00 0.293545 1.0 P 1 1.00 0.154618 1.0 P 1 1.00 0.0729032 1.0 D 1 1.00 43.4708 1.0 D 1 1.00 6.20042 1.0 D 1 1.00 2.49746 1.0 D 1 1.00 1.43492 1.0 D 1 1.00 0.526146 1.0 D 1 1.00 0.266427 1.0 D 1 1.00 0.0891913 1.0 F 1 1.00 1.60585 1.0 F 1 1.00 0.653243 1.0 F 1 1.00 0.332511 1.0 F 1 1.00 0.0977427 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ca 0 S 1 1.00 84.4903 1.0 S 1 1.00 34.3316 1.0 S 1 1.00 15.8493 1.0 S 1 1.00 6.78337 1.0 S 1 1.00 2.15768 1.0 S 1 1.00 1.17541 1.0 S 1 1.00 0.640316 1.0 S 1 1.00 0.348817 1.0 S 1 1.00 0.190021 1.0 S 1 1.00 0.0985136 1.0 S 1 1.00 0.0579322 1.0 P 1 1.00 17.1429 1.0 P 1 1.00 7.12441 1.0 P 1 1.00 2.52498 1.0 P 1 1.00 1.39947 1.0 P 1 1.00 0.81539 1.0 P 1 1.00 0.317879 1.0 P 1 1.00 0.126217 1.0 P 1 1.00 0.0593673 1.0 D 1 1.00 48.4814 1.0 D 1 1.00 17.7229 1.0 D 1 1.00 8.88056 1.0 D 1 1.00 2.15678 1.0 D 1 1.00 0.821329 1.0 D 1 1.00 0.385113 1.0 D 1 1.00 0.11487 1.0 F 1 1.00 24.6583 1.0 F 1 1.00 2.87769 1.0 F 1 1.00 1.3935 1.0 F 1 1.00 0.775054 1.0 F 1 1.00 0.357715 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sc 0 S 3 1.00 142.82775400 -1.00001234 63.03256800 1.18907662 28.36080400 .47567415 S 1 1.00 12.98441200 1.00000000 S 1 1.00 6.03639100 1.00000000 S 1 1.00 2.84342200 1.00000000 S 1 1.00 1.35404300 1.00000000 S 1 1.00 .65033400 1.00000000 S 1 1.00 .31427600 1.00000000 S 1 1.00 .15244000 1.00000000 S 1 1.00 .07403200 1.00000000 P 2 1.00 105.46661422 -.61023691 27.12129928 1.53429092 P 1 1.00 7.35487922 -1.89494750 P 1 1.00 2.58067896 1.90096641 P 1 1.00 1.55719992 1.00000000 P 1 1.00 .85356341 1.00000000 P 1 1.00 .37732957 1.00000000 P 1 1.00 .16067698 1.00000000 P 1 1.00 .08442582 1.00000000 D 1 1.00 47.8566 1.0 D 1 1.00 11.4943 1.0 D 1 1.00 3.46771 1.0 D 1 1.00 2.05705 1.0 D 1 1.00 0.92922 1.0 D 1 1.00 0.442333 1.0 D 1 1.00 0.182064 1.0 D 1 1.00 0.0805904 1.0 F 1 1.00 41.6284 1.0 F 1 1.00 13.1337 1.0 F 1 1.00 4.01103 1.0 F 1 1.00 1.86373 1.0 F 1 1.00 0.896959 1.0 F 1 1.00 0.403172 1.0 G 1 1.00 9.38894 1.0 G 1 1.00 2.6029 1.0 G 1 1.00 0.978722 1.0 G 1 1.00 0.283029 1.0 G 1 1.00 0.141513 1.0 H 1 1.00 3.14372 1.0 H 1 1.00 0.721097 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ti 0 S 3 1.00 81.16794300 -.46912465 34.98399200 1.22325389 15.77534700 .16158866 S 1 1.00 7.41605500 1.00000000 S 1 1.00 3.61970700 1.00000000 S 1 1.00 1.82585700 1.00000000 S 1 1.00 .94692200 1.00000000 S 1 1.00 .50208200 1.00000000 S 1 1.00 .27054100 1.00000000 S 1 1.00 .14721300 1.00000000 S 1 1.00 .08036900 1.00000000 P 2 1.00 140.68566693 -.43677854 29.16025208 1.14251493 P 1 1.00 9.21972997 -1.38341550 P 1 1.00 2.70863482 1.92366822 P 1 1.00 1.29394937 1.00000000 P 1 1.00 .83840938 1.00000000 P 1 1.00 .46246825 1.00000000 P 1 1.00 .17520882 1.00000000 P 1 1.00 .08960892 1.00000000 D 1 1.00 53.8215 1.0 D 1 1.00 13.4253 1.0 D 1 1.00 3.78849 1.0 D 1 1.00 2.33087 1.0 D 1 1.00 1.04898 1.0 D 1 1.00 0.553813 1.0 D 1 1.00 0.22624 1.0 D 1 1.00 0.0985428 1.0 F 1 1.00 26.0564 1.0 F 1 1.00 7.72661 1.0 F 1 1.00 3.3699 1.0 F 1 1.00 1.37058 1.0 F 1 1.00 0.668835 1.0 F 1 1.00 0.334194 1.0 G 1 1.00 7.74336 1.0 G 1 1.00 2.52706 1.0 G 1 1.00 1.26654 1.0 G 1 1.00 0.405855 1.0 G 1 1.00 0.181514 1.0 H 1 1.00 3.187 1.0 H 1 1.00 1.06577 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** V 0 S 3 1.00 88.60643600 -.46912392 38.35869400 1.22325390 17.33703800 .16158860 S 1 1.00 8.15256700 1.00000000 S 1 1.00 3.97283100 1.00000000 S 1 1.00 1.99735500 1.00000000 S 1 1.00 1.03090700 1.00000000 S 1 1.00 .54333700 1.00000000 S 1 1.00 .29075500 1.00000000 S 1 1.00 .15703600 1.00000000 S 1 1.00 .08507800 1.00000000 P 2 1.00 132.74312715 -.38589676 34.52761823 1.55957847 P 1 1.00 10.59526933 -1.55866496 P 1 1.00 2.96514297 2.55839482 P 1 1.00 1.07179737 1.00000000 P 1 1.00 .71838849 1.00000000 P 1 1.00 .40781378 1.00000000 P 1 1.00 .19529787 1.00000000 P 1 1.00 .09252965 1.00000000 D 1 1.00 61.1496 1.0 D 1 1.00 14.6726 1.0 D 1 1.00 4.52273 1.0 D 1 1.00 2.47988 1.0 D 1 1.00 1.25989 1.0 D 1 1.00 0.606324 1.0 D 1 1.00 0.26746 1.0 D 1 1.00 0.113519 1.0 F 1 1.00 31.4153 1.0 F 1 1.00 6.62027 1.0 F 1 1.00 3.53187 1.0 F 1 1.00 1.49079 1.0 F 1 1.00 0.898276 1.0 F 1 1.00 0.342291 1.0 G 1 1.00 9.42885 1.0 G 1 1.00 3.14512 1.0 G 1 1.00 1.58972 1.0 G 1 1.00 0.5575 1.0 G 1 1.00 0.291255 1.0 H 1 1.00 3.22714 1.0 H 1 1.00 1.40425 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cr 0 S 3 1.00 104.80967800 -.54197522 46.05014500 1.22218150 21.03946300 .28193726 S 1 1.00 9.96292800 1.00000000 S 1 1.00 4.87169800 1.00000000 S 1 1.00 2.44979600 1.00000000 S 1 1.00 1.26120300 1.00000000 S 1 1.00 .66152600 1.00000000 S 1 1.00 .35171700 1.00000000 S 1 1.00 .18854200 1.00000000 S 1 1.00 .10134900 1.00000000 P 2 1.00 155.17916800 -.76299511 45.54184900 1.55833318 P 1 1.00 11.63836300 -1.11212722 P 1 1.00 3.22161060 1.92638544 P 1 1.00 1.13343630 1.00000000 P 1 1.00 .68303337 1.00000000 P 1 1.00 .34039681 1.00000000 P 1 1.00 .18520092 1.00000000 P 1 1.00 .09628531 1.00000000 D 1 1.00 65.1055 1.0 D 1 1.00 16.8667 1.0 D 1 1.00 4.32433 1.0 D 1 1.00 2.01654 1.0 D 1 1.00 1.20266 1.0 D 1 1.00 0.637168 1.0 D 1 1.00 0.2475 1.0 D 1 1.00 0.099569 1.0 F 1 1.00 36.1257 1.0 F 1 1.00 5.82299 1.0 F 1 1.00 2.88413 1.0 F 1 1.00 1.52421 1.0 F 1 1.00 0.857198 1.0 F 1 1.00 0.328153 1.0 G 1 1.00 11.8654 1.0 G 1 1.00 4.03731 1.0 G 1 1.00 1.90856 1.0 G 1 1.00 0.827071 1.0 G 1 1.00 0.363869 1.0 H 1 1.00 3.92225 1.0 H 1 1.00 1.79226 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mn 0 S 3 1.00 99.36791000 -.46910932 43.16958700 1.22325418 19.54268700 .16158665 S 1 1.00 9.18750300 1.00000000 S 1 1.00 4.46837200 1.00000000 S 1 1.00 2.23859300 1.00000000 S 1 1.00 1.14980900 1.00000000 S 1 1.00 .60240200 1.00000000 S 1 1.00 .32018600 1.00000000 S 1 1.00 .17167900 1.00000000 S 1 1.00 .09232200 1.00000000 P 2 1.00 155.39782000 -.53416708 41.59645600 1.55887539 P 1 1.00 13.62342200 -1.13030571 P 1 1.00 3.68785626 1.91367551 P 1 1.00 1.34266729 1.00000000 P 1 1.00 .78431978 1.00000000 P 1 1.00 .41450198 1.00000000 P 1 1.00 .21710395 1.00000000 P 1 1.00 .09917532 1.00000000 D 1 1.00 72.7258 1.0 D 1 1.00 19.3035 1.0 D 1 1.00 5.44927 1.0 D 1 1.00 2.99682 1.0 D 1 1.00 1.61797 1.0 D 1 1.00 0.723589 1.0 D 1 1.00 0.378969 1.0 D 1 1.00 0.144111 1.0 F 1 1.00 40.6308 1.0 F 1 1.00 6.9145 1.0 F 1 1.00 3.66312 1.0 F 1 1.00 1.77706 1.0 F 1 1.00 0.989248 1.0 F 1 1.00 0.37936 1.0 G 1 1.00 12.4004 1.0 G 1 1.00 3.9698 1.0 G 1 1.00 1.97512 1.0 G 1 1.00 0.745335 1.0 G 1 1.00 0.312895 1.0 H 1 1.00 4.63502 1.0 H 1 1.00 2.14468 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Fe 0 S 3 1.00 103.85349100 -.37210225 45.27861300 1.19914003 20.56439300 -.16381019 S 1 1.00 9.69677400 1.00000000 S 1 1.00 4.72897700 1.00000000 S 1 1.00 2.37510000 1.00000000 S 1 1.00 1.22274400 1.00000000 S 1 1.00 .64199200 1.00000000 S 1 1.00 .34192300 1.00000000 S 1 1.00 .18369300 1.00000000 S 1 1.00 .09897400 1.00000000 P 2 1.00 154.88878755 -.45001013 43.57111900 1.54999995 P 1 1.00 15.47321300 -1.21908267 P 1 1.00 4.07017983 2.05074008 P 1 1.00 1.54905689 1.00000000 P 1 1.00 .92053237 1.00000000 P 1 1.00 .46359660 1.00000000 P 1 1.00 .24240288 1.00000000 P 1 1.00 .10006571 1.00000000 D 1 1.00 78.8966 1.0 D 1 1.00 20.7589 1.0 D 1 1.00 5.95588 1.0 D 1 1.00 3.02799 1.0 D 1 1.00 1.7075 1.0 D 1 1.00 0.752153 1.0 D 1 1.00 0.401439 1.0 D 1 1.00 0.1501 1.0 F 1 1.00 42.6025 1.0 F 1 1.00 8.89864 1.0 F 1 1.00 4.63361 1.0 F 1 1.00 2.15322 1.0 F 1 1.00 1.14316 1.0 F 1 1.00 0.433484 1.0 G 1 1.00 13.6412 1.0 G 1 1.00 4.34844 1.0 G 1 1.00 2.17762 1.0 G 1 1.00 0.805605 1.0 G 1 1.00 0.359993 1.0 H 1 1.00 5.1185 1.0 H 1 1.00 2.4715 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Co 0 S 3 1.00 87.91374750 -.09861927 39.53416400 1.18384301 18.51892300 -.52069094 S 1 1.00 9.00509950 1.00000000 S 1 1.00 4.52807150 1.00000000 S 1 1.00 2.34444300 1.00000000 S 1 1.00 1.24410750 1.00000000 S 1 1.00 .67331550 1.00000000 S 1 1.00 .36970800 1.00000000 S 1 1.00 .20484850 1.00000000 S 1 1.00 .09897400 1.00000000 P 2 1.00 185.62498000 -.38583975 45.52790500 1.55957835 P 1 1.00 17.32552000 -1.13080934 P 1 1.00 4.45349350 1.90445640 P 1 1.00 1.85094950 1.00000000 P 1 1.00 1.10882390 1.00000000 P 1 1.00 .51563999 1.00000000 P 1 1.00 .25079817 1.00000000 P 1 1.00 .10212394 1.00000000 D 1 1.00 87.6496 1.0 D 1 1.00 21.8893 1.0 D 1 1.00 7.04782 1.0 D 1 1.00 3.31139 1.0 D 1 1.00 1.95161 1.0 D 1 1.00 0.854992 1.0 D 1 1.00 0.421984 1.0 D 1 1.00 0.163419 1.0 F 1 1.00 50.8989 1.0 F 1 1.00 7.84234 1.0 F 1 1.00 3.85537 1.0 F 1 1.00 2.06266 1.0 F 1 1.00 1.18264 1.0 F 1 1.00 0.46583 1.0 G 1 1.00 15.6702 1.0 G 1 1.00 5.07361 1.0 G 1 1.00 2.5255 1.0 G 1 1.00 0.976093 1.0 G 1 1.00 0.579275 1.0 H 1 1.00 6.50857 1.0 H 1 1.00 3.01199 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ni 0 S 3 1.00 71.97400400 .12969177 33.78971500 1.10584745 16.47345300 -1.21552622 S 1 1.00 8.31342500 1.00000000 S 1 1.00 4.32716600 1.00000000 S 1 1.00 2.31378600 1.00000000 S 1 1.00 1.26547100 1.00000000 S 1 1.00 .70463900 1.00000000 S 1 1.00 .39749300 1.00000000 S 1 1.00 .22600400 1.00000000 S 1 1.00 .12884000 1.00000000 P 2 1.00 234.72883533 -.38584694 49.78580371 1.55957831 P 1 1.00 17.60836016 -1.09384071 P 1 1.00 4.95241295 1.90268482 P 1 1.00 2.00457409 1.00000000 P 1 1.00 1.00112539 1.00000000 P 1 1.00 .48624011 1.00000000 P 1 1.00 .32137472 1.00000000 P 1 1.00 .10026651 1.00000000 D 1 1.00 88.3289 1.0 D 1 1.00 26.0494 1.0 D 1 1.00 6.94119 1.0 D 1 1.00 3.46149 1.0 D 1 1.00 1.95928 1.0 D 1 1.00 0.876141 1.0 D 1 1.00 0.467651 1.0 D 1 1.00 0.173408 1.0 F 1 1.00 55.2074 1.0 F 1 1.00 8.79234 1.0 F 1 1.00 4.27665 1.0 F 1 1.00 2.28266 1.0 F 1 1.00 1.22832 1.0 F 1 1.00 0.484027 1.0 G 1 1.00 16.699 1.0 G 1 1.00 5.34205 1.0 G 1 1.00 2.6335 1.0 G 1 1.00 0.935808 1.0 G 1 1.00 0.540508 1.0 H 1 1.00 7.08719 1.0 H 1 1.00 3.35958 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cu 0 S 3 1.00 76.61888700 .22127009 35.84420500 1.10771089 17.43598000 -1.23596756 S 1 1.00 8.79010800 1.00000000 S 1 1.00 4.57569200 1.00000000 S 1 1.00 2.44935700 1.00000000 S 1 1.00 1.34224700 1.00000000 S 1 1.00 .74938200 1.00000000 S 1 1.00 .42407900 1.00000000 S 1 1.00 .24196400 1.00000000 S 1 1.00 .13843600 1.00000000 P 2 1.00 214.96507000 -.38582926 49.56055100 1.55957840 P 1 1.00 21.13481700 -1.17913540 P 1 1.00 5.35438120 1.89982860 P 1 1.00 2.19793250 1.00000000 P 1 1.00 1.36618190 1.00000000 P 1 1.00 .60037788 1.00000000 P 1 1.00 .33277531 1.00000000 P 1 1.00 .14673856 1.00000000 D 1 1.00 101.2 1.0 D 1 1.00 27.9788 1.0 D 1 1.00 8.69836 1.0 D 1 1.00 3.99789 1.0 D 1 1.00 2.53176 1.0 D 1 1.00 1.27116 1.0 D 1 1.00 0.474687 1.0 D 1 1.00 0.195979 1.0 F 1 1.00 60.9985 1.0 F 1 1.00 9.37265 1.0 F 1 1.00 4.52581 1.0 F 1 1.00 2.49067 1.0 F 1 1.00 1.40211 1.0 F 1 1.00 0.480416 1.0 G 1 1.00 23.4453 1.0 G 1 1.00 7.4589 1.0 G 1 1.00 3.45143 1.0 G 1 1.00 1.43368 1.0 G 1 1.00 0.621348 1.0 H 1 1.00 7.85186 1.0 H 1 1.00 3.52638 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Zn 0 S 3 1.00 91.330088000 0.19671369000 43.098400000 1.1134074200 20.990965000 -0.87865104000 S 1 1.00 10.521655000 1.0000000000 S 1 1.00 5.4106570000 1.0000000000 S 1 1.00 2.8447730000 1.0000000000 S 1 1.00 1.5236600000 1.0000000000 S 1 1.00 0.82811000000 1.0000000000 S 1 1.00 0.45487200000 1.0000000000 S 1 1.00 0.25146300000 1.0000000000 S 1 1.00 0.13931300000 1.0000000000 P 2 1.00 267.44963494 -0.38582947000 54.309513520 1.5595784000 P 1 1.00 21.471688930 -1.0997861900 P 1 1.00 5.9962476000 1.9200603300 P 1 1.00 2.4631259800 1.0000000000 P 1 1.00 1.3087661600 1.0000000000 P 1 1.00 0.72176110000 1.0000000000 P 1 1.00 0.38071186000 1.0000000000 P 1 1.00 0.21106915000 1.0000000000 P 1 1.00 0.10078694804 1.0000000000 D 1 1.00 102.53610084 1.3849617300 D 1 1.00 30.780892088 10.000262810 D 1 1.00 8.4159263563 1.0784603300 D 1 1.00 4.3444881218 1.1991871700 D 1 1.00 2.2781840215 1.0000000000 D 1 1.00 1.1235654987 1.0000000000 D 1 1.00 0.53127643585 -0.21000000000E-06 D 1 1.00 0.20077532274 1.0000000000 F 1 1.00 65.828093280 -1.2812789800 F 1 1.00 10.473867813 1.4636492000 F 1 1.00 4.9748498007 2.1474966000 F 1 1.00 2.6935767185 0.42243383000 F 1 1.00 1.4315080811 1.0000000000 F 1 1.00 0.55527751679 1.0000000000 G 1 1.00 20.488986822 1.4142847000 G 1 1.00 6.5545161184 1.4292563000 G 1 1.00 3.1616002386 -0.26678046000 G 1 1.00 1.2412891429 1.0000000000 G 1 1.00 0.74440645808 1.0000000000 H 1 1.00 8.8010057733 1.0000000000 H 1 1.00 4.0911084613 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ga 0 * S 1 1.00 55.38833600 1.00000000 S 1 1.00 28.66100100 1.00000000 S 1 1.00 11.18524400 1.00000000 S 1 1.00 5.08411783 1.00000000 S 1 1.00 3.53063738 1.00000000 S 1 1.00 1.57362310 1.00000000 S 1 1.00 .62019112 1.00000000 S 1 1.00 .41612648 1.00000000 S 1 1.00 .18524680 1.00000000 S 1 1.00 .07891297 1.00000000 P 1 1.00 41.35080018 1.00000000 P 1 1.00 27.56720012 1.00000000 P 1 1.00 6.35176283 1.00000000 P 1 1.00 3.43187842 1.00000000 P 1 1.00 1.72860306 1.00000000 P 1 1.00 1.20212412 1.00000000 P 1 1.00 .83599435 1.00000000 P 1 1.00 .38869020 1.00000000 P 1 1.00 .14359747 1.00000000 D 1 1.00 113.14225000 1.00000000 D 1 1.00 31.03249200 1.00000000 D 1 1.00 8.26290100 1.00000000 D 1 1.00 2.55995330 1.00000000 D 1 1.00 1.36491480 1.00000000 D 1 1.00 .82483856 1.00000000 D 1 1.00 .41745192 1.00000000 D 1 1.00 .19057345 1.00000000 F 2 1.00 76.08465924 -.40316365 9.73887532 1.00245201 F 1 1.00 2.51193572 1.00000000 F 1 1.00 1.41529035 1.00000000 F 1 1.00 .45130423 1.00000000 F 1 1.00 .23682010 1.00000000 G 1 1.00 18.32230794 1.00000000 G 1 1.00 5.93531424 1.00000000 G 1 1.00 1.70577869 1.00000000 G 1 1.00 .51916968 1.00000000 H 1 1.00 1.18156470 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ge 0 * S 1 1.00 63.52744568 1.00000000 S 1 1.00 33.02360302 1.00000000 S 1 1.00 12.80956632 1.00000000 S 1 1.00 5.43282816 1.00000000 S 1 1.00 4.37760584 1.00000000 S 1 1.00 1.80385930 1.00000000 S 1 1.00 .71117340 1.00000000 S 1 1.00 .47811816 1.00000000 S 1 1.00 .21264463 1.00000000 S 1 1.00 .09074835 1.00000000 P 1 1.00 44.31849393 1.00000000 P 1 1.00 29.54566262 1.00000000 P 1 1.00 6.54962741 1.00000000 P 1 1.00 3.92859572 1.00000000 P 1 1.00 1.95976807 1.00000000 P 1 1.00 1.30651205 1.00000000 P 1 1.00 .43467935 1.00000000 P 1 1.00 .22498891 1.00000000 P 1 1.00 .09533224 1.00000000 D 1 1.00 129.54241354 1.00000000 D 1 1.00 35.37475754 1.00000000 D 1 1.00 9.00766598 1.00000000 D 1 1.00 2.92993319 1.00000000 D 1 1.00 1.57131878 1.00000000 D 1 1.00 .95007078 1.00000000 D 1 1.00 .47607796 1.00000000 D 1 1.00 .20880765 1.00000000 F 2 1.00 81.51939766 -.41433903 10.62837474 1.03220719 F 1 1.00 2.87988043 1.00000000 F 1 1.00 1.30952965 1.00000000 F 1 1.00 .52866445 1.00000000 F 1 1.00 .25984182 1.00000000 G 1 1.00 20.22323040 1.00000000 G 1 1.00 6.52793590 1.00000000 G 1 1.00 2.09470818 1.00000000 G 1 1.00 .56623179 1.00000000 H 1 1.00 1.39529036 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** As 0 * S 1 1.00 83.55947554 1.00000000 S 1 1.00 35.70335752 1.00000000 S 1 1.00 15.19334653 1.00000000 S 1 1.00 6.07401931 1.00000000 S 1 1.00 4.35942691 1.00000000 S 1 1.00 1.98323923 1.00000000 S 1 1.00 .65554611 1.00000000 S 1 1.00 .41698313 1.00000000 S 1 1.00 .20778284 1.00000000 S 1 1.00 .10466318 1.00000000 P 1 1.00 48.11500640 1.00000000 P 1 1.00 30.55988587 1.00000000 P 1 1.00 7.56966401 1.00000000 P 1 1.00 3.77840255 1.00000000 P 1 1.00 1.88951319 1.00000000 P 1 1.00 1.22924287 1.00000000 P 1 1.00 .45139654 1.00000000 P 1 1.00 .25108099 1.00000000 P 1 1.00 .09499559 1.00000000 D 1 1.00 108.65063000 1.00000000 D 1 1.00 39.72575200 1.00000000 D 1 1.00 9.08717750 1.00000000 D 1 1.00 3.27187200 1.00000000 D 1 1.00 1.33704600 1.00000000 D 1 1.00 .77717900 1.00000000 D 1 1.00 .50480832 1.00000000 D 1 1.00 .21076949 1.00000000 F 2 1.00 98.43681000 -.40606138 11.16915000 .99999301 F 1 1.00 2.53766240 1.00000000 F 1 1.00 1.49946210 1.00000000 F 1 1.00 .60958268 1.00000000 F 1 1.00 .29600963 1.00000000 G 1 1.00 22.83288198 1.00000000 G 1 1.00 7.52199032 1.00000000 G 1 1.00 2.51169577 1.00000000 G 1 1.00 .67087982 1.00000000 H 1 1.00 1.81356600 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Se 0 * S 1 1.00 88.95366100 1.00000000 S 1 1.00 39.13617000 1.00000000 S 1 1.00 16.88057100 1.00000000 S 1 1.00 6.76203200 1.00000000 S 1 1.00 4.79770010 1.00000000 S 1 1.00 2.07797730 1.00000000 S 1 1.00 .57258705 1.00000000 S 1 1.00 .36861789 1.00000000 S 1 1.00 .19814574 1.00000000 S 1 1.00 .10449039 1.00000000 P 1 1.00 52.36678900 1.00000000 P 1 1.00 31.90920200 1.00000000 P 1 1.00 8.43609190 1.00000000 P 1 1.00 3.83263960 1.00000000 P 1 1.00 1.70513080 1.00000000 P 1 1.00 1.00255520 1.00000000 P 1 1.00 .52296061 1.00000000 P 1 1.00 .27160705 1.00000000 P 1 1.00 .09595807 1.00000000 D 1 1.00 111.37879000 1.00000000 D 1 1.00 41.34288900 1.00000000 D 1 1.00 10.08701900 1.00000000 D 1 1.00 3.46986870 1.00000000 D 1 1.00 1.33963180 1.00000000 D 1 1.00 .76154142 1.00000000 D 1 1.00 .49294005 1.00000000 D 1 1.00 .20587338 1.00000000 F 2 1.00 98.67863700 -.40633906 12.08261000 1.00454950 F 1 1.00 2.73267160 1.00000000 F 1 1.00 1.49264610 1.00000000 F 1 1.00 .71106020 1.00000000 F 1 1.00 .33015467 1.00000000 G 1 1.00 24.83552800 1.00000000 G 1 1.00 8.05276810 1.00000000 G 1 1.00 2.95981490 1.00000000 G 1 1.00 .76283655 1.00000000 H 1 1.00 1.99370380 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Br 0 * S 1 1.00 95.83565078 1.00000000 S 1 1.00 42.83378101 1.00000000 S 1 1.00 17.75231490 1.00000000 S 1 1.00 7.67356066 1.00000000 S 1 1.00 5.18486161 1.00000000 S 1 1.00 2.33638114 1.00000000 S 1 1.00 .69883249 1.00000000 S 1 1.00 .40812678 1.00000000 S 1 1.00 .19922296 1.00000000 S 1 1.00 .09914857 1.00000000 P 1 1.00 51.71658277 1.00000000 P 1 1.00 32.32286419 1.00000000 P 1 1.00 9.09848855 1.00000000 P 1 1.00 4.11064989 1.00000000 P 1 1.00 1.84014548 1.00000000 P 1 1.00 1.16760356 1.00000000 P 1 1.00 .63639976 1.00000000 P 1 1.00 .32265619 1.00000000 P 1 1.00 .09025280 1.00000000 D 1 1.00 125.68208277 1.00000000 D 1 1.00 43.69204236 1.00000000 D 1 1.00 11.11666744 1.00000000 D 1 1.00 3.81631933 1.00000000 D 1 1.00 1.54688560 1.00000000 D 1 1.00 .86873900 1.00000000 D 1 1.00 .56452603 1.00000000 D 1 1.00 .23087582 1.00000000 F 2 1.00 103.32685318 -.53239629 13.29052387 1.28358500 F 1 1.00 3.19472597 1.00000000 F 1 1.00 1.72183930 1.00000000 F 1 1.00 .84306755 1.00000000 F 1 1.00 .39193927 1.00000000 G 1 1.00 27.21759449 1.00000000 G 1 1.00 8.75930726 1.00000000 G 1 1.00 3.46896896 1.00000000 G 1 1.00 .89030648 1.00000000 H 1 1.00 2.35538758 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Kr 0 S 1 1.00 82.1068 1.00000 S 1 1.00 43.4969 1.00000 S 1 1.00 22.1338 1.00000 S 1 1.00 10.9625 1.00000 S 1 1.00 4.09440 1.00000 S 1 1.00 1.65408 1.00000 S 1 1.00 0.976377 1.00000 S 1 1.00 0.548192 1.00000 S 1 1.00 0.283145 1.00000 S 1 1.00 0.175084 1.00000 P 1 1.00 68.4304 1.00000 P 1 1.00 28.2381 1.00000 P 1 1.00 11.2522 1.00000 P 1 1.00 4.26902 1.00000 P 1 1.00 2.14407 1.00000 P 1 1.00 1.35239 1.00000 P 1 1.00 0.726056 1.00000 P 1 1.00 0.380576 1.00000 P 1 1.00 0.163467 1.00000 D 1 1.00 134.471 1.00000 D 1 1.00 48.1020 1.00000 D 1 1.00 11.7666 1.00000 D 1 1.00 4.43029 1.00000 D 1 1.00 1.68056 1.00000 D 1 1.00 0.994095 1.00000 D 1 1.00 0.651717 1.00000 D 1 1.00 0.259342 1.00000 F 2 1.00 111.443 -0.620223 14.4995 1.57075 F 1 1.00 3.68851 1.00000 F 1 1.00 1.95195 1.00000 F 1 1.00 0.962979 1.00000 F 1 1.00 0.451834 1.00000 G 1 1.00 29.1944 1.00000 G 1 1.00 9.35819 1.00000 G 1 1.00 3.93241 1.00000 G 1 1.00 0.994893 1.00000 H 1 1.00 2.68783 1.00000 ! C. Hättig; PCCP 7, 59 (2005). **** Rb 0 S 1 1.00 8.55473 1.0 S 1 1.00 4.54406 1.0 S 1 1.00 2.74734 1.0 S 1 1.00 1.30438 1.0 S 1 1.00 0.46227 1.0 S 1 1.00 0.293094 1.0 S 1 1.00 0.137204 1.0 S 1 1.00 0.0674199 1.0 S 1 1.00 0.0313898 1.0 P 1 1.00 4.59033 1.0 P 1 1.00 2.70923 1.0 P 1 1.00 1.58566 1.0 P 1 1.00 0.76478 1.0 P 1 1.00 0.463551 1.0 P 1 1.00 0.21952 1.0 P 1 1.00 0.0752367 1.0 P 1 1.00 0.0393214 1.0 D 1 1.00 4.11856 1.0 D 1 1.00 0.97484 1.0 D 1 1.00 0.572896 1.0 D 1 1.00 0.214008 1.0 D 1 1.00 0.130447 1.0 F 1 1.00 0.877012 1.0 F 1 1.00 0.499857 1.0 F 1 1.00 0.20528 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sr 0 S 1 1.00 9.21595 1.0 S 1 1.00 5.17655 1.0 S 1 1.00 3.24398 1.0 S 1 1.00 1.50544 1.0 S 1 1.00 0.600802 1.0 S 1 1.00 0.317316 1.0 S 1 1.00 0.115862 1.0 S 1 1.00 0.0573691 1.0 S 1 1.00 0.032392 1.0 P 1 1.00 5.57484 1.0 P 1 1.00 2.40786 1.0 P 1 1.00 1.60999 1.0 P 1 1.00 1.13351 1.0 P 1 1.00 0.347767 1.0 P 1 1.00 0.219306 1.0 P 1 1.00 0.101509 1.0 P 1 1.00 0.0546994 1.0 D 1 1.00 2.63329 1.0 D 1 1.00 1.34271 1.0 D 1 1.00 0.559385 1.0 D 1 1.00 0.157856 1.0 D 1 1.00 0.0727263 1.0 F 1 1.00 1.21873 1.0 F 1 1.00 0.568141 1.0 F 1 1.00 0.318658 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Y 0 S 1 1.00 4.35593 1.0 S 1 1.00 2.50493 1.0 S 1 1.00 1.44539 1.0 S 1 1.00 0.935429 1.0 S 1 1.00 0.405199 1.0 S 1 1.00 0.212559 1.0 S 1 1.00 0.116158 1.0 S 1 1.00 0.0653512 1.0 P 1 1.00 6.19808 1.0 P 1 1.00 3.09637 1.0 P 1 1.00 1.58942 1.0 P 1 1.00 0.769577 1.0 P 1 1.00 0.298019 1.0 P 1 1.00 0.138694 1.0 P 1 1.00 0.0648089 1.0 D 1 1.00 3.38324 1.0 D 1 1.00 1.79866 1.0 D 1 1.00 0.841631 1.0 D 1 1.00 0.524037 1.0 D 1 1.00 0.157838 1.0 D 1 1.00 0.100023 1.0 F 1 1.00 1.43038 1.0 F 1 1.00 0.686477 1.0 F 1 1.00 0.402557 1.0 F 1 1.00 0.185046 1.0 F 1 1.00 0.0932727 1.0 G 1 1.00 1.09327 1.0 G 1 1.00 0.418476 1.0 G 1 1.00 0.147134 1.0 H 1 1.00 0.704064 1.0 H 1 1.00 0.359427 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Zr 0 S 1 1.00 4.54991 1.0 S 1 1.00 2.72892 1.0 S 1 1.00 1.80907 1.0 S 1 1.00 1.15953 1.0 S 1 1.00 0.3821 1.0 S 1 1.00 0.183478 1.0 S 1 1.00 0.110128 1.0 S 1 1.00 0.0519723 1.0 P 1 1.00 5.39429 1.0 P 1 1.00 3.83483 1.0 P 1 1.00 1.76586 1.0 P 1 1.00 0.767056 1.0 P 1 1.00 0.41668 1.0 P 1 1.00 0.158543 1.0 P 1 1.00 0.0782521 1.0 D 1 1.00 3.45364 1.0 D 1 1.00 2.09876 1.0 D 1 1.00 0.892374 1.0 D 1 1.00 0.606184 1.0 D 1 1.00 0.218676 1.0 D 1 1.00 0.110855 1.0 F 1 1.00 1.59717 1.0 F 1 1.00 0.880373 1.0 F 1 1.00 0.409974 1.0 F 1 1.00 0.21936 1.0 F 1 1.00 0.101689 1.0 G 1 1.00 1.26544 1.0 G 1 1.00 0.526026 1.0 G 1 1.00 0.179667 1.0 H 1 1.00 1.15269 1.0 H 1 1.00 0.611054 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Nb 0 S 1 1.00 4.16538 1.0 S 1 1.00 2.64135 1.0 S 1 1.00 2.23817 1.0 S 1 1.00 1.43504 1.0 S 1 1.00 0.475572 1.0 S 1 1.00 0.116778 1.0 S 1 1.00 0.0758849 1.0 S 1 1.00 0.0381924 1.0 P 1 1.00 6.49527 1.0 P 1 1.00 4.65035 1.0 P 1 1.00 2.15062 1.0 P 1 1.00 0.782919 1.0 P 1 1.00 0.56659 1.0 P 1 1.00 0.190388 1.0 P 1 1.00 0.102695 1.0 D 1 1.00 3.66751 1.0 D 1 1.00 2.9735 1.0 D 1 1.00 1.38667 1.0 D 1 1.00 0.775456 1.0 D 1 1.00 0.180567 1.0 D 1 1.00 0.151703 1.0 F 1 1.00 1.7679 1.0 F 1 1.00 1.1072 1.0 F 1 1.00 0.467391 1.0 F 1 1.00 0.26873 1.0 F 1 1.00 0.133076 1.0 G 1 1.00 1.56182 1.0 G 1 1.00 0.721545 1.0 G 1 1.00 0.240893 1.0 H 1 1.00 1.35253 1.0 H 1 1.00 0.723199 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mo 0 S 1 1.00 5.11888 1.0 S 1 1.00 2.95725 1.0 S 1 1.00 2.10175 1.0 S 1 1.00 1.52271 1.0 S 1 1.00 0.541535 1.0 S 1 1.00 0.126719 1.0 S 1 1.00 0.0787201 1.0 S 1 1.00 0.033598 1.0 P 1 1.00 6.58828 1.0 P 1 1.00 4.54307 1.0 P 1 1.00 2.33993 1.0 P 1 1.00 0.874106 1.0 P 1 1.00 0.595268 1.0 P 1 1.00 0.208116 1.0 P 1 1.00 0.115995 1.0 D 1 1.00 4.65153 1.0 D 1 1.00 3.53491 1.0 D 1 1.00 1.94791 1.0 D 1 1.00 0.894625 1.0 D 1 1.00 0.310216 1.0 D 1 1.00 0.169455 1.0 F 1 1.00 4.06402 1.0 F 1 1.00 2.25719 1.0 F 1 1.00 0.900914 1.0 F 1 1.00 0.466816 1.0 F 1 1.00 0.244131 1.0 G 1 1.00 1.81435 1.0 G 1 1.00 0.874127 1.0 G 1 1.00 0.297721 1.0 H 1 1.00 1.57414 1.0 H 1 1.00 0.867584 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Tc 0 S 1 1.00 6.32448 1.0 S 1 1.00 3.193 1.0 S 1 1.00 2.25447 1.0 S 1 1.00 1.43614 1.0 S 1 1.00 0.641509 1.0 S 1 1.00 0.374866 1.0 S 1 1.00 0.168796 1.0 S 1 1.00 0.0687067 1.0 P 1 1.00 6.42021 1.0 P 1 1.00 4.71167 1.0 P 1 1.00 2.47067 1.0 P 1 1.00 0.916071 1.0 P 1 1.00 0.654713 1.0 P 1 1.00 0.223653 1.0 P 1 1.00 0.13541 1.0 D 1 1.00 3.99205 1.0 D 1 1.00 2.66969 1.0 D 1 1.00 1.8929 1.0 D 1 1.00 0.631518 1.0 D 1 1.00 0.434635 1.0 D 1 1.00 0.184361 1.0 F 1 1.00 4.2213 1.0 F 1 1.00 2.56004 1.0 F 1 1.00 1.02506 1.0 F 1 1.00 0.524986 1.0 F 1 1.00 0.269121 1.0 G 1 1.00 2.08696 1.0 G 1 1.00 0.944112 1.0 G 1 1.00 0.329807 1.0 H 1 1.00 1.87173 1.0 H 1 1.00 1.05624 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ru 0 S 1 1.00 8.00136 1.0 S 1 1.00 4.05393 1.0 S 1 1.00 2.36411 1.0 S 1 1.00 1.38169 1.0 S 1 1.00 0.768258 1.0 S 1 1.00 0.418217 1.0 S 1 1.00 0.20218 1.0 S 1 1.00 0.114843 1.0 P 1 1.00 7.97521 1.0 P 1 1.00 4.1932 1.0 P 1 1.00 2.48509 1.0 P 1 1.00 1.35317 1.0 P 1 1.00 0.659323 1.0 P 1 1.00 0.27824 1.0 P 1 1.00 0.146994 1.0 D 1 1.00 4.17675 1.0 D 1 1.00 3.21983 1.0 D 1 1.00 1.83865 1.0 D 1 1.00 0.75183 1.0 D 1 1.00 0.35442 1.0 D 1 1.00 0.214423 1.0 F 1 1.00 4.28959 1.0 F 1 1.00 2.71474 1.0 F 1 1.00 1.08309 1.0 F 1 1.00 0.469143 1.0 F 1 1.00 0.2622 1.0 G 1 1.00 2.32641 1.0 G 1 1.00 0.992035 1.0 G 1 1.00 0.338057 1.0 H 1 1.00 2.19405 1.0 H 1 1.00 1.20738 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Rh 0 S 1 1.00 8.78169 1.0 S 1 1.00 4.23008 1.0 S 1 1.00 2.48188 1.0 S 1 1.00 1.49836 1.0 S 1 1.00 0.775195 1.0 S 1 1.00 0.213819 1.0 S 1 1.00 0.136837 1.0 S 1 1.00 0.0591226 1.0 P 1 1.00 8.24643 1.0 P 1 1.00 6.08294 1.0 P 1 1.00 3.55792 1.0 P 1 1.00 1.15102 1.0 P 1 1.00 0.887352 1.0 P 1 1.00 0.266215 1.0 P 1 1.00 0.20608 1.0 D 1 1.00 4.37445 1.0 D 1 1.00 3.60621 1.0 D 1 1.00 2.48825 1.0 D 1 1.00 0.855591 1.0 D 1 1.00 0.421111 1.0 D 1 1.00 0.193814 1.0 F 1 1.00 4.96864 1.0 F 1 1.00 2.77379 1.0 F 1 1.00 1.206 1.0 F 1 1.00 0.515084 1.0 F 1 1.00 0.267799 1.0 G 1 1.00 2.56455 1.0 G 1 1.00 0.987748 1.0 G 1 1.00 0.347963 1.0 H 1 1.00 2.57495 1.0 H 1 1.00 1.43761 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pd 0 S 1 1.00 7.52823 1.0 S 1 1.00 4.08429 1.0 S 1 1.00 2.77106 1.0 S 1 1.00 1.73018 1.0 S 1 1.00 0.761457 1.0 S 1 1.00 0.269541 1.0 S 1 1.00 0.130652 1.0 S 1 1.00 0.0467594 1.0 P 1 1.00 8.61402 1.0 P 1 1.00 6.49824 1.0 P 1 1.00 3.73095 1.0 P 1 1.00 1.37733 1.0 P 1 1.00 0.802828 1.0 P 1 1.00 0.328773 1.0 P 1 1.00 0.227466 1.0 D 1 1.00 4.51612 1.0 D 1 1.00 4.01055 1.0 D 1 1.00 1.79714 1.0 D 1 1.00 1.00647 1.0 D 1 1.00 0.34501 1.0 D 1 1.00 0.186975 1.0 F 1 1.00 5.53336 1.0 F 1 1.00 3.13205 1.0 F 1 1.00 1.40828 1.0 F 1 1.00 0.649668 1.0 F 1 1.00 0.302173 1.0 G 1 1.00 2.84523 1.0 G 1 1.00 1.10447 1.0 G 1 1.00 0.39137 1.0 H 1 1.00 2.86783 1.0 H 1 1.00 1.62925 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ag 0 S 1 1.00 7.79685 1.0 S 1 1.00 4.55926 1.0 S 1 1.00 3.02496 1.0 S 1 1.00 2.05912 1.0 S 1 1.00 0.825221 1.0 S 1 1.00 0.357153 1.0 S 1 1.00 0.148697 1.0 S 1 1.00 0.081023 1.0 P 1 1.00 10.6319 1.0 P 1 1.00 5.97013 1.0 P 1 1.00 3.22754 1.0 P 1 1.00 1.47012 1.0 P 1 1.00 0.765992 1.0 P 1 1.00 0.309947 1.0 P 1 1.00 0.160893 1.0 D 1 1.00 5.06892 1.0 D 1 1.00 4.21539 1.0 D 1 1.00 2.45529 1.0 D 1 1.00 1.12263 1.0 D 1 1.00 0.471201 1.0 D 1 1.00 0.239485 1.0 F 1 1.00 6.20625 1.0 F 1 1.00 3.61832 1.0 F 1 1.00 1.71266 1.0 F 1 1.00 0.819092 1.0 F 1 1.00 0.371933 1.0 G 1 1.00 3.17273 1.0 G 1 1.00 1.31041 1.0 G 1 1.00 0.474151 1.0 H 1 1.00 3.28808 1.0 H 1 1.00 1.90221 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cd 0 S 1 1.00 7.141 1.0 S 1 1.00 4.53071 1.0 S 1 1.00 3.633 1.0 S 1 1.00 2.85503 1.0 S 1 1.00 1.00454 1.0 S 1 1.00 0.455578 1.0 S 1 1.00 0.183241 1.0 S 1 1.00 0.121644 1.0 P 1 1.00 11.0217 1.0 P 1 1.00 6.92636 1.0 P 1 1.00 2.70844 1.0 P 1 1.00 1.79603 1.0 P 1 1.00 0.651467 1.0 P 1 1.00 0.267469 1.0 P 1 1.00 0.110577 1.0 D 1 1.00 5.82543 1.0 D 1 1.00 4.66818 1.0 D 1 1.00 2.74554 1.0 D 1 1.00 1.45407 1.0 D 1 1.00 0.575192 1.0 D 1 1.00 0.305269 1.0 F 1 1.00 6.38881 1.0 F 1 1.00 4.02278 1.0 F 1 1.00 1.97377 1.0 F 1 1.00 0.940186 1.0 F 1 1.00 0.437473 1.0 G 1 1.00 3.56586 1.0 G 1 1.00 1.6104 1.0 G 1 1.00 0.588704 1.0 H 1 1.00 3.80856 1.0 H 1 1.00 2.241 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** In 0 S 1 1.00 16.3552 1.0 S 1 1.00 9.95544 1.0 S 1 1.00 7.27114 1.0 S 1 1.00 4.39784 1.0 S 1 1.00 1.41522 1.0 S 1 1.00 0.784761 1.0 S 1 1.00 0.405731 1.0 S 1 1.00 0.0992123 1.0 S 1 1.00 0.0720609 1.0 P 1 1.00 9.21669 1.0 P 1 1.00 7.56237 1.0 P 1 1.00 5.10321 1.0 P 1 1.00 1.51768 1.0 P 1 1.00 1.12225 1.0 P 1 1.00 0.366203 1.0 P 1 1.00 0.183379 1.0 P 1 1.00 0.10337 1.0 D 1 1.00 15.7067 1.0 D 1 1.00 8.94596 1.0 D 1 1.00 3.9565 1.0 D 1 1.00 1.72322 1.0 D 1 1.00 0.870082 1.0 D 1 1.00 0.449511 1.0 D 1 1.00 0.196624 1.0 D 1 1.00 0.10972 1.0 F 1 1.00 9.79363 1.0 F 1 1.00 4.25042 1.0 F 1 1.00 1.75402 1.0 F 1 1.00 1.01012 1.0 F 1 1.00 0.403651 1.0 F 1 1.00 0.181784 1.0 G 1 1.00 4.76429 1.0 G 1 1.00 2.20161 1.0 G 1 1.00 0.902236 1.0 G 1 1.00 0.364671 1.0 H 1 1.00 3.20077 1.0 H 1 1.00 1.62852 1.0 H 1 1.00 0.669118 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sn 0 S 1 1.00 17.5395 1.0 S 1 1.00 10.818 1.0 S 1 1.00 7.8847 1.0 S 1 1.00 4.68165 1.0 S 1 1.00 1.63716 1.0 S 1 1.00 0.924368 1.0 S 1 1.00 0.451178 1.0 S 1 1.00 0.139524 1.0 S 1 1.00 0.0960345 1.0 P 1 1.00 10.366 1.0 P 1 1.00 8.32932 1.0 P 1 1.00 5.13809 1.0 P 1 1.00 1.68163 1.0 P 1 1.00 1.26885 1.0 P 1 1.00 0.433273 1.0 P 1 1.00 0.233282 1.0 P 1 1.00 0.13921 1.0 D 1 1.00 16.7654 1.0 D 1 1.00 9.63471 1.0 D 1 1.00 4.20368 1.0 D 1 1.00 1.94048 1.0 D 1 1.00 0.926881 1.0 D 1 1.00 0.500001 1.0 D 1 1.00 0.250266 1.0 D 1 1.00 0.103303 1.0 F 1 1.00 10.7477 1.0 F 1 1.00 4.59035 1.0 F 1 1.00 1.96085 1.0 F 1 1.00 1.13827 1.0 F 1 1.00 0.477046 1.0 F 1 1.00 0.223027 1.0 G 1 1.00 5.39241 1.0 G 1 1.00 2.46013 1.0 G 1 1.00 1.0923 1.0 G 1 1.00 0.424308 1.0 H 1 1.00 3.58583 1.0 H 1 1.00 1.84542 1.0 H 1 1.00 0.769966 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sb 0 S 1 1.00 18.6898 1.0 S 1 1.00 11.6001 1.0 S 1 1.00 8.4239 1.0 S 1 1.00 4.9911 1.0 S 1 1.00 1.92575 1.0 S 1 1.00 0.993189 1.0 S 1 1.00 0.507633 1.0 S 1 1.00 0.183335 1.0 S 1 1.00 0.110888 1.0 P 1 1.00 10.4658 1.0 P 1 1.00 8.63357 1.0 P 1 1.00 5.80054 1.0 P 1 1.00 1.93841 1.0 P 1 1.00 1.38188 1.0 P 1 1.00 0.491884 1.0 P 1 1.00 0.278173 1.0 P 1 1.00 0.163928 1.0 D 1 1.00 17.6571 1.0 D 1 1.00 10.1486 1.0 D 1 1.00 4.5723 1.0 D 1 1.00 2.17558 1.0 D 1 1.00 1.0294 1.0 D 1 1.00 0.591528 1.0 D 1 1.00 0.291495 1.0 D 1 1.00 0.126498 1.0 F 1 1.00 11.2419 1.0 F 1 1.00 4.90008 1.0 F 1 1.00 2.16128 1.0 F 1 1.00 1.25856 1.0 F 1 1.00 0.549032 1.0 F 1 1.00 0.264454 1.0 G 1 1.00 5.82178 1.0 G 1 1.00 2.7557 1.0 G 1 1.00 1.24141 1.0 G 1 1.00 0.499956 1.0 H 1 1.00 4.2006 1.0 H 1 1.00 2.15382 1.0 H 1 1.00 0.88811 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Te 0 S 1 1.00 19.5695 1.0 S 1 1.00 12.2178 1.0 S 1 1.00 8.78938 1.0 S 1 1.00 5.24585 1.0 S 1 1.00 2.50029 1.0 S 1 1.00 1.10572 1.0 S 1 1.00 0.535108 1.0 S 1 1.00 0.222392 1.0 S 1 1.00 0.127307 1.0 P 1 1.00 11.4423 1.0 P 1 1.00 9.37137 1.0 P 1 1.00 5.73933 1.0 P 1 1.00 2.29774 1.0 P 1 1.00 1.45651 1.0 P 1 1.00 0.535616 1.0 P 1 1.00 0.358965 1.0 P 1 1.00 0.19608 1.0 D 1 1.00 19.738 1.0 D 1 1.00 10.6859 1.0 D 1 1.00 4.71851 1.0 D 1 1.00 2.70353 1.0 D 1 1.00 1.17369 1.0 D 1 1.00 0.613205 1.0 D 1 1.00 0.346479 1.0 D 1 1.00 0.144392 1.0 F 1 1.00 11.6969 1.0 F 1 1.00 5.43947 1.0 F 1 1.00 2.92138 1.0 F 1 1.00 1.54884 1.0 F 1 1.00 0.661474 1.0 F 1 1.00 0.301639 1.0 G 1 1.00 7.64542 1.0 G 1 1.00 3.7079 1.0 G 1 1.00 1.63669 1.0 G 1 1.00 0.585258 1.0 H 1 1.00 5.53584 1.0 H 1 1.00 3.10074 1.0 H 1 1.00 1.12162 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** I 0 S 1 1.00 19.8451 1.0 S 1 1.00 12.5176 1.0 S 1 1.00 9.24437 1.0 S 1 1.00 5.69143 1.0 S 1 1.00 2.86381 1.0 S 1 1.00 1.24767 1.0 S 1 1.00 0.602348 1.0 S 1 1.00 0.26316 1.0 S 1 1.00 0.146387 1.0 P 1 1.00 12.1058 1.0 P 1 1.00 9.73304 1.0 P 1 1.00 6.07905 1.0 P 1 1.00 2.67545 1.0 P 1 1.00 1.44754 1.0 P 1 1.00 0.617354 1.0 P 1 1.00 0.421918 1.0 P 1 1.00 0.223919 1.0 D 1 1.00 20.5193 1.0 D 1 1.00 11.0548 1.0 D 1 1.00 5.0153 1.0 D 1 1.00 3.10325 1.0 D 1 1.00 1.28861 1.0 D 1 1.00 0.69915 1.0 D 1 1.00 0.395482 1.0 D 1 1.00 0.169156 1.0 F 1 1.00 11.8496 1.0 F 1 1.00 5.48789 1.0 F 1 1.00 3.31488 1.0 F 1 1.00 1.5873 1.0 F 1 1.00 0.747271 1.0 F 1 1.00 0.326638 1.0 G 1 1.00 8.68295 1.0 G 1 1.00 4.2218 1.0 G 1 1.00 1.90107 1.0 G 1 1.00 0.677187 1.0 H 1 1.00 5.64769 1.0 H 1 1.00 3.36501 1.0 H 1 1.00 1.27087 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Xe 0 S 1 1.00 19.9553 1.0 S 1 1.00 12.6743 1.0 S 1 1.00 9.41818 1.0 S 1 1.00 5.89636 1.0 S 1 1.00 2.99931 1.0 S 1 1.00 1.36976 1.0 S 1 1.00 0.708269 1.0 S 1 1.00 0.310676 1.0 S 1 1.00 0.164421 1.0 P 1 1.00 12.9991 1.0 P 1 1.00 10.1473 1.0 P 1 1.00 6.3543 1.0 P 1 1.00 3.14978 1.0 P 1 1.00 1.46629 1.0 P 1 1.00 0.722544 1.0 P 1 1.00 0.477627 1.0 P 1 1.00 0.246316 1.0 D 1 1.00 21.4329 1.0 D 1 1.00 11.6203 1.0 D 1 1.00 5.4377 1.0 D 1 1.00 3.50135 1.0 D 1 1.00 1.46853 1.0 D 1 1.00 0.769626 1.0 D 1 1.00 0.463909 1.0 D 1 1.00 0.193878 1.0 F 1 1.00 12.6442 1.0 F 1 1.00 5.28971 1.0 F 1 1.00 3.70712 1.0 F 1 1.00 1.50585 1.0 F 1 1.00 0.840364 1.0 F 1 1.00 0.353992 1.0 G 1 1.00 9.90913 1.0 G 1 1.00 4.73744 1.0 G 1 1.00 2.19707 1.0 G 1 1.00 0.765035 1.0 H 1 1.00 5.91526 1.0 H 1 1.00 3.49863 1.0 H 1 1.00 1.42564 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cs 0 S 1 1.00 7.5537 1.0 S 1 1.00 3.5886 1.0 S 1 1.00 2.03416 1.0 S 1 1.00 1.09312 1.0 S 1 1.00 0.576782 1.0 S 1 1.00 0.355383 1.0 S 1 1.00 0.139844 1.0 S 1 1.00 0.064074 1.0 S 1 1.00 0.0274385 1.0 P 1 1.00 4.45976 1.0 P 1 1.00 2.61776 1.0 P 1 1.00 1.65183 1.0 P 1 1.00 0.779094 1.0 P 1 1.00 0.423384 1.0 P 1 1.00 0.186405 1.0 P 1 1.00 0.0806983 1.0 P 1 1.00 0.047914 1.0 D 1 1.00 2.48789 1.0 D 1 1.00 0.580086 1.0 D 1 1.00 0.332086 1.0 D 1 1.00 0.111591 1.0 F 1 1.00 0.572736 1.0 F 1 1.00 0.223912 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ba 0 S 1 1.00 5.6082 1.0 S 1 1.00 2.76457 1.0 S 1 1.00 1.90405 1.0 S 1 1.00 1.28671 1.0 S 1 1.00 0.434069 1.0 S 1 1.00 0.247741 1.0 S 1 1.00 0.148921 1.0 S 1 1.00 0.0878121 1.0 S 1 1.00 0.0409427 1.0 P 1 1.00 2.80114 1.0 P 1 1.00 2.01498 1.0 P 1 1.00 1.68561 1.0 P 1 1.00 0.85429 1.0 P 1 1.00 0.532627 1.0 P 1 1.00 0.225449 1.0 P 1 1.00 0.0711134 1.0 P 1 1.00 0.0385801 1.0 D 1 1.00 1.278 1.0 D 1 1.00 0.951229 1.0 D 1 1.00 0.74435 1.0 D 1 1.00 0.234899 1.0 D 1 1.00 0.155405 1.0 D 1 1.00 0.0624095 1.0 F 1 1.00 1.54151 1.0 F 1 1.00 1.314 1.0 F 1 1.00 0.643193 1.0 F 1 1.00 0.297251 1.0 G 1 1.00 0.970331 1.0 G 1 1.00 0.378449 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** La 0 S 1 1.00 4.63761 1.0 S 1 1.00 2.9303 1.0 S 1 1.00 1.81532 1.0 S 1 1.00 1.10828 1.0 S 1 1.00 0.44532 1.0 S 1 1.00 0.298508 1.0 S 1 1.00 0.0963365 1.0 S 1 1.00 0.0537645 1.0 P 1 1.00 8.16064 1.0 P 1 1.00 3.88602 1.0 P 1 1.00 2.1576 1.0 P 1 1.00 1.16325 1.0 P 1 1.00 0.63994 1.0 P 1 1.00 0.351997 1.0 P 1 1.00 0.216581 1.0 P 1 1.00 0.0755668 1.0 D 1 1.00 4.76801 1.0 D 1 1.00 2.00094 1.0 D 1 1.00 1.27325 1.0 D 1 1.00 0.671498 1.0 D 1 1.00 0.389142 1.0 D 1 1.00 0.167478 1.0 D 1 1.00 0.073255 1.0 F 1 1.00 2.11561 1.0 F 1 1.00 0.953498 1.0 F 1 1.00 0.51105 1.0 F 1 1.00 0.282208 1.0 F 1 1.00 0.114415 1.0 G 1 1.00 0.670742 1.0 G 1 1.00 0.309243 1.0 G 1 1.00 0.136515 1.0 H 1 1.00 0.584792 1.0 H 1 1.00 0.333037 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Hf 0 S 1 1.00 5.09283 1.0 S 1 1.00 3.00022 1.0 S 1 1.00 1.81953 1.0 S 1 1.00 1.22299 1.0 S 1 1.00 0.531012 1.0 S 1 1.00 0.30128 1.0 S 1 1.00 0.130442 1.0 S 1 1.00 0.0750987 1.0 P 1 1.00 7.30259 1.0 P 1 1.00 3.70441 1.0 P 1 1.00 2.3608 1.0 P 1 1.00 1.49607 1.0 P 1 1.00 0.785931 1.0 P 1 1.00 0.382544 1.0 P 1 1.00 0.212877 1.0 P 1 1.00 0.0902969 1.0 D 1 1.00 6.74169 1.0 D 1 1.00 3.9354 1.0 D 1 1.00 2.31129 1.0 D 1 1.00 1.11846 1.0 D 1 1.00 0.619005 1.0 D 1 1.00 0.237008 1.0 D 1 1.00 0.123949 1.0 F 1 1.00 4.16346 1.0 F 1 1.00 1.82741 1.0 F 1 1.00 0.861883 1.0 F 1 1.00 0.454914 1.0 F 1 1.00 0.176995 1.0 G 1 1.00 1.22172 1.0 G 1 1.00 0.495418 1.0 G 1 1.00 0.174961 1.0 H 1 1.00 0.805121 1.0 H 1 1.00 0.419572 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ta 0 S 1 1.00 4.60845 1.0 S 1 1.00 3.21771 1.0 S 1 1.00 2.08765 1.0 S 1 1.00 1.53272 1.0 S 1 1.00 0.596228 1.0 S 1 1.00 0.373236 1.0 S 1 1.00 0.149784 1.0 S 1 1.00 0.0357053 1.0 P 1 1.00 6.82189 1.0 P 1 1.00 3.90213 1.0 P 1 1.00 2.75047 1.0 P 1 1.00 1.82322 1.0 P 1 1.00 0.873784 1.0 P 1 1.00 0.427616 1.0 P 1 1.00 0.224276 1.0 P 1 1.00 0.0989356 1.0 D 1 1.00 7.52223 1.0 D 1 1.00 4.40313 1.0 D 1 1.00 2.29209 1.0 D 1 1.00 1.19835 1.0 D 1 1.00 0.643839 1.0 D 1 1.00 0.235906 1.0 D 1 1.00 0.117734 1.0 F 1 1.00 5.11565 1.0 F 1 1.00 1.92154 1.0 F 1 1.00 1.01948 1.0 F 1 1.00 0.497597 1.0 F 1 1.00 0.187276 1.0 G 1 1.00 1.39393 1.0 G 1 1.00 0.557286 1.0 G 1 1.00 0.223158 1.0 H 1 1.00 1.08336 1.0 H 1 1.00 0.552796 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** W 0 S 1 1.00 5.45793 1.0 S 1 1.00 3.2875 1.0 S 1 1.00 2.10191 1.0 S 1 1.00 1.46637 1.0 S 1 1.00 0.648984 1.0 S 1 1.00 0.364638 1.0 S 1 1.00 0.240043 1.0 S 1 1.00 0.0765322 1.0 P 1 1.00 7.52833 1.0 P 1 1.00 4.02778 1.0 P 1 1.00 2.77252 1.0 P 1 1.00 1.77492 1.0 P 1 1.00 0.850782 1.0 P 1 1.00 0.461448 1.0 P 1 1.00 0.305117 1.0 P 1 1.00 0.119995 1.0 D 1 1.00 7.98211 1.0 D 1 1.00 4.40582 1.0 D 1 1.00 2.38326 1.0 D 1 1.00 1.3453 1.0 D 1 1.00 0.703132 1.0 D 1 1.00 0.292195 1.0 D 1 1.00 0.142986 1.0 F 1 1.00 5.47356 1.0 F 1 1.00 2.03808 1.0 F 1 1.00 1.06634 1.0 F 1 1.00 0.550241 1.0 F 1 1.00 0.216084 1.0 G 1 1.00 1.51154 1.0 G 1 1.00 0.640068 1.0 G 1 1.00 0.253782 1.0 H 1 1.00 1.23749 1.0 H 1 1.00 0.66091 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Re 0 S 1 1.00 5.35691 1.0 S 1 1.00 3.31227 1.0 S 1 1.00 2.35834 1.0 S 1 1.00 1.54135 1.0 S 1 1.00 0.690232 1.0 S 1 1.00 0.410541 1.0 S 1 1.00 0.189831 1.0 S 1 1.00 0.0954226 1.0 P 1 1.00 7.62754 1.0 P 1 1.00 4.32919 1.0 P 1 1.00 2.85484 1.0 P 1 1.00 1.95029 1.0 P 1 1.00 0.951679 1.0 P 1 1.00 0.465631 1.0 P 1 1.00 0.254181 1.0 P 1 1.00 0.125146 1.0 D 1 1.00 8.54263 1.0 D 1 1.00 4.84858 1.0 D 1 1.00 2.37076 1.0 D 1 1.00 1.45861 1.0 D 1 1.00 0.558407 1.0 D 1 1.00 0.384611 1.0 D 1 1.00 0.160825 1.0 F 1 1.00 6.11869 1.0 F 1 1.00 2.14787 1.0 F 1 1.00 1.14307 1.0 F 1 1.00 0.605875 1.0 F 1 1.00 0.222452 1.0 G 1 1.00 1.65135 1.0 G 1 1.00 0.692269 1.0 G 1 1.00 0.264616 1.0 H 1 1.00 1.69877 1.0 H 1 1.00 0.825067 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Os 0 S 1 1.00 5.79093 1.0 S 1 1.00 3.62131 1.0 S 1 1.00 2.62128 1.0 S 1 1.00 1.74123 1.0 S 1 1.00 0.77521 1.0 S 1 1.00 0.456255 1.0 S 1 1.00 0.209195 1.0 S 1 1.00 0.103337 1.0 P 1 1.00 8.78987 1.0 P 1 1.00 5.16912 1.0 P 1 1.00 3.55808 1.0 P 1 1.00 2.49425 1.0 P 1 1.00 1.20787 1.0 P 1 1.00 0.583585 1.0 P 1 1.00 0.333064 1.0 P 1 1.00 0.122316 1.0 D 1 1.00 8.6719 1.0 D 1 1.00 4.62304 1.0 D 1 1.00 2.65344 1.0 D 1 1.00 1.54292 1.0 D 1 1.00 0.605605 1.0 D 1 1.00 0.397385 1.0 D 1 1.00 0.170843 1.0 F 1 1.00 6.1352 1.0 F 1 1.00 2.31708 1.0 F 1 1.00 1.20059 1.0 F 1 1.00 0.647546 1.0 F 1 1.00 0.214757 1.0 G 1 1.00 1.79737 1.0 G 1 1.00 0.749443 1.0 G 1 1.00 0.285694 1.0 H 1 1.00 1.9024 1.0 H 1 1.00 0.940731 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ir 0 S 1 1.00 6.23964 1.0 S 1 1.00 3.95644 1.0 S 1 1.00 2.93695 1.0 S 1 1.00 1.99199 1.0 S 1 1.00 0.874257 1.0 S 1 1.00 0.506272 1.0 S 1 1.00 0.224861 1.0 S 1 1.00 0.111319 1.0 P 1 1.00 10.7589 1.0 P 1 1.00 6.30364 1.0 P 1 1.00 4.21528 1.0 P 1 1.00 2.88893 1.0 P 1 1.00 1.34758 1.0 P 1 1.00 0.650406 1.0 P 1 1.00 0.374599 1.0 P 1 1.00 0.136124 1.0 D 1 1.00 9.31389 1.0 D 1 1.00 4.75407 1.0 D 1 1.00 2.79686 1.0 D 1 1.00 1.70591 1.0 D 1 1.00 0.681469 1.0 D 1 1.00 0.403558 1.0 D 1 1.00 0.181591 1.0 F 1 1.00 6.5001 1.0 F 1 1.00 2.42131 1.0 F 1 1.00 1.2978 1.0 F 1 1.00 0.68576 1.0 F 1 1.00 0.235812 1.0 G 1 1.00 1.9341 1.0 G 1 1.00 0.796413 1.0 G 1 1.00 0.30653 1.0 H 1 1.00 1.98778 1.0 H 1 1.00 1.00715 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pt 0 S 1 1.00 7.00131 1.0 S 1 1.00 4.47652 1.0 S 1 1.00 3.31791 1.0 S 1 1.00 2.23854 1.0 S 1 1.00 0.959516 1.0 S 1 1.00 0.550579 1.0 S 1 1.00 0.167163 1.0 S 1 1.00 0.114624 1.0 P 1 1.00 10.8551 1.0 P 1 1.00 6.18394 1.0 P 1 1.00 4.28761 1.0 P 1 1.00 3.15088 1.0 P 1 1.00 1.44081 1.0 P 1 1.00 0.7385 1.0 P 1 1.00 0.424551 1.0 P 1 1.00 0.159621 1.0 D 1 1.00 10.438 1.0 D 1 1.00 4.72538 1.0 D 1 1.00 2.78615 1.0 D 1 1.00 2.09554 1.0 D 1 1.00 0.794603 1.0 D 1 1.00 0.391983 1.0 D 1 1.00 0.178793 1.0 F 1 1.00 6.69115 1.0 F 1 1.00 2.68567 1.0 F 1 1.00 1.28657 1.0 F 1 1.00 0.701212 1.0 F 1 1.00 0.221101 1.0 G 1 1.00 2.04654 1.0 G 1 1.00 0.790093 1.0 G 1 1.00 0.299307 1.0 H 1 1.00 1.9788 1.0 H 1 1.00 1.0371 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Au 0 S 1 1.00 7.74842 1.0 S 1 1.00 4.95736 1.0 S 1 1.00 3.67619 1.0 S 1 1.00 2.4762 1.0 S 1 1.00 1.05675 1.0 S 1 1.00 0.602601 1.0 S 1 1.00 0.238864 1.0 S 1 1.00 0.11251 1.0 P 1 1.00 13.0149 1.0 P 1 1.00 7.19476 1.0 P 1 1.00 4.6463 1.0 P 1 1.00 3.1781 1.0 P 1 1.00 1.49582 1.0 P 1 1.00 0.796388 1.0 P 1 1.00 0.487636 1.0 P 1 1.00 0.147953 1.0 D 1 1.00 11.0273 1.0 D 1 1.00 5.13247 1.0 D 1 1.00 2.95631 1.0 D 1 1.00 2.0701 1.0 D 1 1.00 0.822994 1.0 D 1 1.00 0.43396 1.0 D 1 1.00 0.19472 1.0 F 1 1.00 6.48366 1.0 F 1 1.00 2.98367 1.0 F 1 1.00 1.38703 1.0 F 1 1.00 0.77996 1.0 F 1 1.00 0.240845 1.0 G 1 1.00 2.22136 1.0 G 1 1.00 0.906145 1.0 G 1 1.00 0.35472 1.0 H 1 1.00 2.12252 1.0 H 1 1.00 1.14864 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Hg 0 S 1 1.00 4.83454 1.0 S 1 1.00 3.90247 1.0 S 1 1.00 3.31641 1.0 S 1 1.00 2.5513 1.0 S 1 1.00 1.3775 1.0 S 1 1.00 0.725202 1.0 S 1 1.00 0.272942 1.0 S 1 1.00 0.123999 1.0 P 1 1.00 9.94942 1.0 P 1 1.00 5.30761 1.0 P 1 1.00 3.13539 1.0 P 1 1.00 2.12275 1.0 P 1 1.00 0.997032 1.0 P 1 1.00 0.591454 1.0 P 1 1.00 0.22034 1.0 P 1 1.00 0.101005 1.0 D 1 1.00 10.2312 1.0 D 1 1.00 5.81303 1.0 D 1 1.00 3.56089 1.0 D 1 1.00 1.93781 1.0 D 1 1.00 1.01127 1.0 D 1 1.00 0.467582 1.0 D 1 1.00 0.237963 1.0 F 1 1.00 7.50752 1.0 F 1 1.00 2.99135 1.0 F 1 1.00 1.61553 1.0 F 1 1.00 0.875682 1.0 F 1 1.00 0.364852 1.0 G 1 1.00 2.42291 1.0 G 1 1.00 1.06429 1.0 G 1 1.00 0.424266 1.0 H 1 1.00 2.48601 1.0 H 1 1.00 1.32855 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Tl 0 S 1 1.00 13.9052 1.0 S 1 1.00 8.47507 1.0 S 1 1.00 6.22686 1.0 S 1 1.00 4.01192 1.0 S 1 1.00 1.83689 1.0 S 1 1.00 0.766973 1.0 S 1 1.00 0.401476 1.0 S 1 1.00 0.157032 1.0 S 1 1.00 0.0878877 1.0 P 1 1.00 7.25622 1.0 P 1 1.00 6.0872 1.0 P 1 1.00 4.3344 1.0 P 1 1.00 1.57735 1.0 P 1 1.00 1.11454 1.0 P 1 1.00 0.400787 1.0 P 1 1.00 0.206747 1.0 P 1 1.00 0.117131 1.0 D 1 1.00 11.8274 1.0 D 1 1.00 6.69707 1.0 D 1 1.00 3.44796 1.0 D 1 1.00 1.6133 1.0 D 1 1.00 0.80265 1.0 D 1 1.00 0.384627 1.0 D 1 1.00 0.185792 1.0 D 1 1.00 0.084462 1.0 F 1 1.00 5.79181 1.0 F 1 1.00 3.35596 1.0 F 1 1.00 1.48955 1.0 F 1 1.00 0.851169 1.0 F 1 1.00 0.421763 1.0 F 1 1.00 0.156843 1.0 G 1 1.00 0.386966 1.0 G 1 1.00 2.53804 1.0 G 1 1.00 1.7866 1.0 G 1 1.00 0.590954 1.0 H 1 1.00 2.39059 1.0 H 1 1.00 1.39699 1.0 H 1 1.00 0.637027 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pb 0 S 1 1.00 13.9193 1.0 S 1 1.00 8.73679 1.0 S 1 1.00 6.59124 1.0 S 1 1.00 4.35141 1.0 S 1 1.00 1.74333 1.0 S 1 1.00 0.844714 1.0 S 1 1.00 0.458181 1.0 S 1 1.00 0.133601 1.0 S 1 1.00 0.090881 1.0 P 1 1.00 8.10552 1.0 P 1 1.00 6.08501 1.0 P 1 1.00 4.1706 1.0 P 1 1.00 1.8858 1.0 P 1 1.00 1.14433 1.0 P 1 1.00 0.417132 1.0 P 1 1.00 0.267088 1.0 P 1 1.00 0.153916 1.0 D 1 1.00 12.3784 1.0 D 1 1.00 6.75929 1.0 D 1 1.00 3.78408 1.0 D 1 1.00 1.71243 1.0 D 1 1.00 0.937932 1.0 D 1 1.00 0.438714 1.0 D 1 1.00 0.244434 1.0 D 1 1.00 0.0987823 1.0 F 1 1.00 5.78285 1.0 F 1 1.00 4.11358 1.0 F 1 1.00 1.69091 1.0 F 1 1.00 1.07313 1.0 F 1 1.00 0.448404 1.0 F 1 1.00 0.200853 1.0 G 1 1.00 0.433706 1.0 G 1 1.00 2.8756 1.0 G 1 1.00 2.06173 1.0 G 1 1.00 0.780446 1.0 H 1 1.00 2.77853 1.0 H 1 1.00 1.65345 1.0 H 1 1.00 0.711337 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Bi 0 S 1 1.00 15.2944 1.0 S 1 1.00 9.60903 1.0 S 1 1.00 7.14078 1.0 S 1 1.00 4.58409 1.0 S 1 1.00 1.93882 1.0 S 1 1.00 0.958845 1.0 S 1 1.00 0.499597 1.0 S 1 1.00 0.168622 1.0 S 1 1.00 0.114888 1.0 P 1 1.00 8.21647 1.0 P 1 1.00 6.53102 1.0 P 1 1.00 4.22917 1.0 P 1 1.00 2.33314 1.0 P 1 1.00 1.15819 1.0 P 1 1.00 0.454411 1.0 P 1 1.00 0.340986 1.0 P 1 1.00 0.184301 1.0 D 1 1.00 12.7771 1.0 D 1 1.00 7.00228 1.0 D 1 1.00 4.02855 1.0 D 1 1.00 1.89509 1.0 D 1 1.00 1.15093 1.0 D 1 1.00 0.49762 1.0 D 1 1.00 0.298095 1.0 D 1 1.00 0.124883 1.0 F 1 1.00 6.08844 1.0 F 1 1.00 4.47681 1.0 F 1 1.00 1.91502 1.0 F 1 1.00 1.21727 1.0 F 1 1.00 0.505217 1.0 F 1 1.00 0.248776 1.0 G 1 1.00 0.473609 1.0 G 1 1.00 3.27237 1.0 G 1 1.00 2.35905 1.0 G 1 1.00 0.987865 1.0 H 1 1.00 3.10928 1.0 H 1 1.00 1.85523 1.0 H 1 1.00 0.788285 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Po 0 S 1 1.00 15.8209 1.0 S 1 1.00 10.0072 1.0 S 1 1.00 7.46491 1.0 S 1 1.00 4.85359 1.0 S 1 1.00 2.20077 1.0 S 1 1.00 1.04882 1.0 S 1 1.00 0.538192 1.0 S 1 1.00 0.19306 1.0 S 1 1.00 0.125436 1.0 P 1 1.00 8.38664 1.0 P 1 1.00 6.51654 1.0 P 1 1.00 4.35919 1.0 P 1 1.00 2.50775 1.0 P 1 1.00 1.28186 1.0 P 1 1.00 0.517783 1.0 P 1 1.00 0.396754 1.0 P 1 1.00 0.207896 1.0 D 1 1.00 12.9671 1.0 D 1 1.00 7.32036 1.0 D 1 1.00 4.39949 1.0 D 1 1.00 1.94417 1.0 D 1 1.00 1.19916 1.0 D 1 1.00 0.524026 1.0 D 1 1.00 0.324068 1.0 D 1 1.00 0.1334 1.0 F 1 1.00 6.09672 1.0 F 1 1.00 4.44962 1.0 F 1 1.00 2.09598 1.0 F 1 1.00 1.22258 1.0 F 1 1.00 0.550423 1.0 F 1 1.00 0.266551 1.0 G 1 1.00 0.496671 1.0 G 1 1.00 2.98753 1.0 G 1 1.00 1.99617 1.0 G 1 1.00 0.74016 1.0 H 1 1.00 3.22761 1.0 H 1 1.00 1.99459 1.0 H 1 1.00 0.860392 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** At 0 S 1 1.00 16.5975 1.0 S 1 1.00 10.4792 1.0 S 1 1.00 7.80745 1.0 S 1 1.00 5.02638 1.0 S 1 1.00 2.42636 1.0 S 1 1.00 1.13928 1.0 S 1 1.00 0.596594 1.0 S 1 1.00 0.234125 1.0 S 1 1.00 0.138213 1.0 P 1 1.00 8.75796 1.0 P 1 1.00 6.82328 1.0 P 1 1.00 4.61412 1.0 P 1 1.00 2.68631 1.0 P 1 1.00 1.28426 1.0 P 1 1.00 0.598513 1.0 P 1 1.00 0.42929 1.0 P 1 1.00 0.23589 1.0 D 1 1.00 13.6931 1.0 D 1 1.00 7.60971 1.0 D 1 1.00 4.50997 1.0 D 1 1.00 2.25607 1.0 D 1 1.00 1.39276 1.0 D 1 1.00 0.585763 1.0 D 1 1.00 0.382746 1.0 D 1 1.00 0.153833 1.0 F 1 1.00 6.5359 1.0 F 1 1.00 4.47341 1.0 F 1 1.00 2.50391 1.0 F 1 1.00 1.26434 1.0 F 1 1.00 0.630058 1.0 F 1 1.00 0.307059 1.0 G 1 1.00 0.555538 1.0 G 1 1.00 3.15146 1.0 G 1 1.00 2.54517 1.0 G 1 1.00 0.901377 1.0 H 1 1.00 3.66777 1.0 H 1 1.00 2.18814 1.0 H 1 1.00 0.992127 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Rn 0 S 1 1.00 17.191 1.0 S 1 1.00 10.8818 1.0 S 1 1.00 8.20118 1.0 S 1 1.00 5.31868 1.0 S 1 1.00 2.69496 1.0 S 1 1.00 1.24523 1.0 S 1 1.00 0.655947 1.0 S 1 1.00 0.275733 1.0 S 1 1.00 0.155381 1.0 P 1 1.00 9.38475 1.0 P 1 1.00 6.72951 1.0 P 1 1.00 5.16872 1.0 P 1 1.00 2.82678 1.0 P 1 1.00 1.35475 1.0 P 1 1.00 0.652642 1.0 P 1 1.00 0.459551 1.0 P 1 1.00 0.263041 1.0 D 1 1.00 14.2388 1.0 D 1 1.00 7.90109 1.0 D 1 1.00 4.72396 1.0 D 1 1.00 2.52539 1.0 D 1 1.00 1.44725 1.0 D 1 1.00 0.642227 1.0 D 1 1.00 0.44689 1.0 D 1 1.00 0.17345 1.0 F 1 1.00 6.88057 1.0 F 1 1.00 4.64561 1.0 F 1 1.00 2.81168 1.0 F 1 1.00 1.32241 1.0 F 1 1.00 0.710226 1.0 F 1 1.00 0.350946 1.0 G 1 1.00 0.608027 1.0 G 1 1.00 3.45701 1.0 G 1 1.00 2.69059 1.0 G 1 1.00 0.961531 1.0 H 1 1.00 3.99778 1.0 H 1 1.00 2.36646 1.0 H 1 1.00 1.08234 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** libint-2.3.0-beta.3/lib/basis/def2-tzvp-j.g94000066400000000000000000003612771303576675600203550ustar00rootroot00000000000000def2-TZVP J-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 15.6752927 0.0186886 3.6063578 0.0631670 1.2080016 0.1204609 S 1 1.00 0.4726794 0.0592485 S 1 1.00 0.2018100 0.0051272 P 2 1.00 2.0281365 1.0 0.5358730 1.0 D 1 1.00 2.2165124 0.0033116 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** He 0 S 3 1.00 50.6720580 0.0651007 12.6182260 0.2103093 3.8995171 0.3791436 S 1 1.00 1.4088465 0.2938041 S 1 1.00 0.5393970 0.0661606 P 2 1.00 4.0 1.0 1.0 1.0 D 1 1.00 4.0 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Li 0 S 7 1.00 498.3689730 0.0207908 162.9342738 0.0542177 57.3246735 0.1776783 21.6427314 0.4181150 8.7345375 0.6535245 3.7491039 0.5492618 1.7006754 0.1701425 S 1 1.00 0.8090859 -0.0097548 S 1 1.00 0.4000933 -0.0050152 S 1 1.00 0.2035793 0.0232200 S 1 1.00 0.1054201 0.0134535 S 1 1.00 0.0549139 0.0006647 P 2 1.00 10.7024696 0.0072923 3.6551543 0.0060940 P 1 1.00 1.2464013 0.0172529 P 1 1.00 0.4246282 -0.0160026 P 1 1.00 0.1446192 -0.0195111 D 2 1.00 1.1510647 -0.0014314 0.6019112 0.0038969 D 1 1.00 0.3109573 0.0024683 D 1 1.00 0.1600032 0.0036451 F 2 1.00 0.5967918 0.0010494 0.1790687 0.0006468 G 1 1.00 1.0460130 -0.0001971 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Be 0 S 7 1.00 931.3932020 0.0339736 309.1384767 0.0769224 109.7579334 0.2770466 41.5609052 0.6423826 16.7186235 1.0888458 7.1095250 0.9162473 3.1768417 0.2832563 S 1 1.00 1.4810941 -0.0784363 S 1 1.00 0.7146066 0.0169349 S 1 1.00 0.3536015 0.0938089 S 1 1.00 0.1776945 0.0544796 S 1 1.00 0.0897625 0.0056480 P 2 1.00 4.8768490 0.0006466 1.8686000 0.0169061 P 1 1.00 0.7059119 -0.0271994 P 1 1.00 0.2644480 0.0190199 P 1 1.00 0.0987920 0.0054201 D 2 1.00 1.5703852 0.0036075 0.6733684 0.0208788 D 1 1.00 0.3299827 0.0084999 D 1 1.00 0.1697927 0.0039819 F 2 1.00 2.2794515 -0.0005539 0.9215384 0.0035407 G 1 1.00 1.3893341 -0.0006334 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** B 0 S 7 1.00 1322.2016723 0.0542834 458.2370653 0.1167149 168.0023641 0.4020230 64.9577690 0.9377941 26.3871856 1.5869087 11.2108611 1.3566478 4.9554460 0.3199019 S 1 1.00 2.2652825 -0.1340611 S 1 1.00 1.0638086 0.0498171 S 1 1.00 0.5095187 0.2553537 S 1 1.00 0.2469859 0.0800208 S 1 1.00 0.1202089 0.0163658 P 2 1.00 9.3560736 -0.0130117 3.9743131 -0.0114013 P 1 1.00 1.6645147 0.0309850 P 1 1.00 0.6913035 -0.0037719 P 1 1.00 0.2863135 0.0449188 D 2 1.00 2.1120313 0.0228072 0.7780769 0.0405259 D 1 1.00 0.3277101 0.0082013 D 1 1.00 0.1449465 0.0024471 F 2 1.00 1.0582718 0.0087498 0.4010000 0.0036145 G 1 1.00 0.6514300 -0.0012389 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** C 0 S 7 1.00 1861.0916331 0.0744171 642.9939764 0.1653957 235.1105725 0.5576484 90.7028894 1.3108298 36.7794552 2.1694681 15.6046273 1.7668846 6.8907294 0.2930769 S 1 1.00 3.1478850 -0.1708702 S 1 1.00 1.4777287 0.1641553 S 1 1.00 0.7076466 0.4149941 S 1 1.00 0.3430122 0.1624366 S 1 1.00 0.1669453 0.0207675 P 2 1.00 13.5472892 -0.0206477 5.4669419 -0.0115282 P 1 1.00 2.1751721 0.0455914 P 1 1.00 0.8582194 0.0028360 P 1 1.00 0.3376720 0.0181875 D 2 1.00 5.9287253 -0.0225948 1.9809209 -0.0476827 D 1 1.00 0.8055417 -0.0365372 D 1 1.00 0.3531244 -0.0145417 F 2 1.00 1.6755626 0.0088798 0.5997536 0.0069903 G 1 1.00 1.0024600 -0.0022192 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** N 0 S 7 1.00 2542.9401785 0.0904668 1029.5472946 0.1455675 424.9053546 0.4594090 178.4573708 1.1392859 76.1362742 2.1795891 32.9338653 2.7604305 14.4155436 1.2837451 S 1 1.00 6.3718891 -0.1702642 S 1 1.00 2.8381742 0.0504472 S 1 1.00 1.2711793 0.6634588 S 1 1.00 0.5712407 0.4116559 S 1 1.00 0.2569887 0.0489167 P 2 1.00 17.8975990 -0.0330656 6.5346319 0.0041582 P 1 1.00 2.3523645 0.0525824 P 1 1.00 0.8397377 0.0017058 P 1 1.00 0.2989335 0.0122960 D 2 1.00 7.6909870 0.0035820 2.3044972 0.0180403 D 1 1.00 0.8403987 0.0194441 D 1 1.00 0.3303797 0.0002361 F 2 1.00 2.3331076 0.0067248 0.8446137 0.0054427 G 1 1.00 1.4037700 -0.0023051 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** O 0 S 7 1.00 2876.8216605 0.1443558 1004.7443032 0.2920041 369.7579954 1.0258517 142.9442404 2.2875516 57.8366425 3.6080237 24.3864983 2.3737865 10.6622662 0.0489414 S 1 1.00 4.8070437 -0.1295186 S 1 1.00 2.2210770 0.7747158 S 1 1.00 1.0447795 0.7647816 S 1 1.00 0.4968425 0.2369803 S 1 1.00 0.2371384 0.0208099 P 2 1.00 64.2613382 -0.0126659 16.3006076 -0.0378744 P 1 1.00 4.3550542 0.0638078 P 1 1.00 1.2019554 0.0169516 P 1 1.00 0.3354196 0.0065743 D 2 1.00 9.2146611 -0.0597914 2.8435251 -0.0846724 D 1 1.00 0.9955759 -0.0466066 D 1 1.00 0.3649441 -0.0096978 F 2 1.00 2.6420115 1.0 0.7345613 1.0 G 1 1.00 1.3931000 -0.0016533 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** F 0 S 7 1.00 3514.9201549 0.1805835 1231.2458815 0.3676084 454.1367336 1.2707881 175.8376258 2.8274164 71.2081775 4.3588226 30.0316883 2.7180994 13.1259023 -0.0804726 S 1 1.00 5.9126861 -0.0023370 S 1 1.00 2.7284431 1.1236274 S 1 1.00 1.2813993 0.9999042 S 1 1.00 0.6082793 0.3119579 S 1 1.00 0.2897894 0.0312295 P 2 1.00 49.3740409 -0.0346332 13.4874956 -0.0096069 P 1 1.00 3.9664900 0.0762067 P 1 1.00 1.2226629 -0.0103329 P 1 1.00 0.3830317 0.0018853 D 2 1.00 29.9719140 -0.0113316 6.7860915 -0.0467639 D 1 1.00 1.8137313 -0.0167604 D 1 1.00 0.5157840 -0.0050777 F 2 1.00 2.8301877 1.0 0.9155962 1.0 G 1 1.00 1.6097500 -0.0005411 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ne 0 S 7 1.00 4165.3443917 0.2215380 1475.2326437 0.4503030 549.2884359 1.5166656 214.3631494 3.3680211 87.3657300 5.1165136 37.0296590 3.1485977 16.2441770 -0.1945455 S 1 1.00 7.3360628 0.1247267 S 1 1.00 3.3907965 1.5785951 S 1 1.00 1.5939747 1.2555710 S 1 1.00 0.7570527 0.3695086 S 1 1.00 0.3608023 0.0368256 P 2 1.00 61.2 -0.0346332 16.7 -0.0096069 P 1 1.00 4.92 0.0762067 P 1 1.00 1.52 1.0 P 1 1.00 0.48 1.0 D 2 1.00 37.17 -0.0113316 8.41 -0.0467639 D 1 1.00 2.25 1.0 D 1 1.00 0.64 1.0 F 2 1.00 3.51 1.0 1.14 1.0 G 1 1.00 2.00 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Na 0 S 7 1.00 3754.9468758 0.3681280 1406.4560878 0.6386505 543.4611528 2.1314027 216.2389118 4.4341952 88.4180110 6.0193186 37.0700801 2.6066659 15.8976971 -0.6617046 S 1 1.00 6.9557845 1.0910786 S 1 1.00 3.0964156 2.3362969 S 1 1.00 1.3983233 0.9741825 S 1 1.00 0.6386578 0.0619929 S 1 1.00 0.2940844 -0.0076913 S 1 1.00 0.1360866 0.0263452 S 1 1.00 0.0630775 0.0027263 P 2 1.00 19.2914768 0.0091163 5.8156595 -0.0286151 P 1 1.00 1.7285804 0.0155463 P 1 1.00 0.5094901 0.0133567 P 1 1.00 0.1497524 -0.0194810 D 2 1.00 14.0911593 0.0025046 3.9826616 0.0012793 D 1 1.00 1.3285602 -0.0023986 D 1 1.00 0.4969388 -0.0006677 D 1 1.00 0.1937075 0.0049815 F 2 1.00 0.1873532 0.0012141 0.0980271 -0.0004706 G 1 1.00 0.0701600 0.0001161 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mg 0 S 7 1.00 4618.7144348 0.4062037 1715.8572368 0.7248204 660.3662172 2.4015050 262.7772421 5.0268089 107.8796646 6.8807535 45.5809298 3.0930185 19.7676678 -0.8061330 S 1 1.00 8.7738606 1.2834607 S 1 1.00 3.9730763 2.9682392 S 1 1.00 1.8294222 1.2081584 S 1 1.00 0.8535432 -0.0228789 S 1 1.00 0.4020431 0.0060268 S 1 1.00 0.1904672 0.0852479 S 1 1.00 0.0904075 0.0238626 P 2 1.00 4.2335270 -0.0089796 1.3598327 0.0169486 P 1 1.00 0.5026752 -0.0127300 P 1 1.00 0.2043109 0.0127291 P 1 1.00 0.0858908 0.0069646 D 2 1.00 15.3639340 0.0072298 3.9275269 0.0022521 D 1 1.00 1.1824901 -0.0081411 D 1 1.00 0.3985299 0.0134364 D 1 1.00 0.1398822 0.0062003 F 2 1.00 2.2586461 -0.0009518 0.4740262 0.0022316 G 1 1.00 0.8087604 -0.0004005 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Al 0 S 7 1.00 4875.9816108 0.5248525 1839.4838989 0.8958282 715.5582316 2.9427043 286.4958622 5.9976464 117.8265577 7.7609764 49.6666399 2.8641690 21.4066429 -1.0464290 S 1 1.00 9.4098725 2.2627888 S 1 1.00 4.2071557 3.6026980 S 1 1.00 1.9077330 0.8061044 S 1 1.00 0.8747225 -0.1790388 S 1 1.00 0.4042979 0.1555884 S 1 1.00 0.1877731 0.1366505 S 1 1.00 0.0873510 0.0104116 P 2 1.00 10.9820947 0.0163880 3.3106913 -0.0029350 P 1 1.00 0.9840322 -0.0059291 P 1 1.00 0.2900384 0.0303071 P 1 1.00 0.0852498 0.0068614 D 3 1.00 21.5501974 0.0114463 5.9277503 0.0082803 1.8822054 -0.0133523 D 1 1.00 0.6586442 0.0135944 D 1 1.00 0.2385982 0.0185676 F 2 1.00 0.5382976 0.0072119 0.1976728 0.0039371 G 1 1.00 0.3262000 -0.0020989 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Si 0 S 7 1.00 5826.7657660 0.5677983 2173.1214409 1.0118069 839.4966509 3.2799844 335.2659622 6.7361713 138.1170978 8.6949143 58.5516054 3.2431556 25.4744274 -1.2520738 S 1 1.00 11.3418415 2.6706099 S 1 1.00 5.1513356 4.3474757 S 1 1.00 2.3788654 0.8729007 S 1 1.00 1.1130498 -0.3244603 S 1 1.00 0.5257427 0.2956979 S 1 1.00 0.2497578 0.1946885 S 1 1.00 0.1188768 0.0318632 P 2 1.00 8.7836931 0.0242245 2.6158248 -0.0153268 P 1 1.00 0.8266040 0.0061588 P 1 1.00 0.2711487 0.0428066 P 1 1.00 0.0900870 0.0015544 D 3 1.00 10.8892767 0.0240593 2.6605925 -0.0189904 0.8067528 0.0242108 D 1 1.00 0.2859848 0.0317147 D 1 1.00 0.1074329 0.0020599 F 2 1.00 0.8103816 0.0088216 0.1988529 0.0020248 G 1 1.00 0.4014900 -0.0016684 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** P 0 S 7 1.00 7402.6405628 0.6312551 2444.3806296 1.0410015 1031.0485275 3.5177235 387.5215861 7.8577024 159.3342518 9.3323916 72.5438912 3.5808385 29.2976155 -1.1039880 S 1 1.00 13.1685047 2.8706692 S 1 1.00 6.4235268 4.9937953 S 1 1.00 3.1479365 1.2003750 S 1 1.00 1.4941282 -0.4895877 S 1 1.00 0.6745215 0.3794973 S 1 1.00 0.3252877 0.3625040 S 1 1.00 0.1527285 0.0512179 P 2 1.00 10.6100703 0.0333958 3.3972489 -0.0239301 P 1 1.00 1.0821336 0.0194214 P 1 1.00 0.3436265 0.0184052 P 1 1.00 0.1090044 0.0008768 D 3 1.00 5.5575593 0.0066400 2.6033240 -0.0123559 1.2378589 0.0087029 D 1 1.00 0.5939646 0.0072180 D 1 1.00 0.2858732 -0.0025575 F 2 1.00 1.0262041 0.0104661 0.2959414 0.0038742 G 1 1.00 0.5510844 -0.0032181 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** S 0 S 7 1.00 7399.0303145 0.7227933 2710.1675859 1.3706745 1034.3279062 4.3217500 410.4645411 8.7624644 168.9762502 10.5289909 71.9687889 3.0836598 31.6172683 -1.5821203 S 1 1.00 14.2796836 4.4920092 S 1 1.00 6.6060948 5.6247567 S 1 1.00 3.1181477 0.2331133 S 1 1.00 1.4954039 -0.4527401 S 1 1.00 0.7254779 0.6731617 S 1 1.00 0.3544216 0.4015653 S 1 1.00 0.1735525 0.0610369 P 2 1.00 12.6998799 0.0457971 4.4295784 -0.0394968 P 1 1.00 1.5232889 0.0357338 P 1 1.00 0.5194667 -0.0040859 P 1 1.00 0.1766547 -0.0036880 D 3 1.00 16.8546461 0.0263236 5.0810461 -0.0190773 1.5102323 0.0213668 D 1 1.00 0.4451331 0.0219369 D 1 1.00 0.1308362 0.0016925 F 2 1.00 1.0809860 1.0 0.4161474 1.0 G 1 1.00 0.6707100 -0.0044361 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cl 0 S 7 1.00 8044.2766240 0.8306605 2924.5123954 1.6146203 1110.8168739 5.0051398 439.9050761 9.9863273 181.1987287 11.3443970 77.4148302 2.6726629 34.1977273 -1.6043227 S 1 1.00 15.5648397 5.7539291 S 1 1.00 7.2707873 6.0638907 S 1 1.00 3.4711900 -0.3199326 S 1 1.00 1.6860808 -0.3947320 S 1 1.00 0.8293125 0.9334036 S 1 1.00 0.4110124 0.4864175 S 1 1.00 0.2042190 0.0781778 P 2 1.00 12.2564993 0.0563086 4.8922575 -0.0563007 P 1 1.00 1.9265460 0.0469222 P 1 1.00 0.7525989 -0.0071758 P 1 1.00 0.2932189 -0.0162325 D 3 1.00 28.4370504 -0.0265404 7.2772298 0.0134848 2.3111621 -0.0136452 D 1 1.00 0.8580943 -0.0131608 D 1 1.00 0.3376227 -0.0045372 F 2 1.00 1.2035685 1.0 0.4700000 1.0 G 1 1.00 0.7521100 -0.0026699 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ar 0 S 7 1.00 9188.5309157 0.8877141 3279.0428273 1.8231585 1227.6297914 5.6127323 481.1823792 11.2156190 196.9697695 12.2962961 83.9606192 2.3552090 37.1435409 -1.5769042 S 1 1.00 16.9892190 7.1038677 S 1 1.00 8.0003093 6.4548370 S 1 1.00 3.8606959 -0.9952810 S 1 1.00 1.8996439 -0.1889378 S 1 1.00 0.9480149 1.2108212 S 1 1.00 0.4771798 0.5527940 S 1 1.00 0.2408781 0.0788216 P 2 1.00 14.10 0.0563086 5.63 -0.0563007 P 1 1.00 2.22 1.0 P 1 1.00 0.87 1.0 P 1 1.00 0.34 1.0 D 3 1.00 32.70 -0.0265404 8.37 0.0134848 2.66 -0.0136452 D 1 1.00 0.99 1.0 D 1 1.00 0.39 1.0 F 2 1.00 1.38 1.0 0.54 1.0 G 1 1.00 0.87 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** K 0 S 12 1.00 15600.4998000 0.6051572 6840.8316412 0.5813049 3055.5125810 2.2844173 1389.0430931 4.7624289 642.1465666 9.1248263 301.6119674 12.2016392 143.7961476 7.5846370 69.5181492 -0.9813327 34.0447209 0.1827059 16.8706410 8.6437278 8.4499772 5.8265076 4.2728448 -1.6665361 S 1 1.00 2.1786969 0.0049863 S 1 1.00 1.1188238 1.5636047 S 1 1.00 0.5779194 0.6232905 S 1 1.00 0.2998881 0.0075801 S 1 1.00 0.1561261 0.0132062 S 1 1.00 0.0814421 0.0115103 S 1 1.00 0.0425117 0.0015798 P 2 1.00 35.0867756 -0.0129960 8.2256301 0.0042675 P 1 1.00 1.9013059 -0.0148988 P 1 1.00 0.4358032 0.0356020 P 1 1.00 0.0996141 -0.0146255 D 2 1.00 4.3574288 0.0014449 1.4555147 -0.0021214 D 1 1.00 0.4793580 -0.0045251 D 1 1.00 0.1565521 0.0065329 D 1 1.00 0.0509859 0.0004860 F 3 1.00 2.2961175 -0.0019497 0.6766476 -0.0019950 0.1981564 0.0021994 G 1 1.00 0.2814606 -0.0007654 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ca 0 S 12 1.00 17917.6370280 0.6831653 8061.4596925 0.3918308 3601.3424667 2.6391299 1620.0122645 4.3734240 778.4284854 9.5722795 357.7554238 13.1715185 172.7026048 8.9978572 84.9193850 -0.4545484 41.0281476 -0.4987409 20.1494249 9.2079374 10.2489427 7.2301219 5.0555149 -1.9039492 S 1 1.00 2.6223894 -0.1384725 S 1 1.00 1.3458864 2.1173709 S 1 1.00 0.6963381 0.6153236 S 1 1.00 0.3565069 -0.0138892 S 1 1.00 0.1853829 0.0025927 S 1 1.00 0.0975465 0.0548225 S 1 1.00 0.0508517 0.0078906 P 2 1.00 12.5452782 -0.0060069 3.5025409 -0.0066064 P 1 1.00 1.0011018 0.0257326 P 1 1.00 0.2902721 -0.0017144 P 1 1.00 0.0845726 0.0173409 D 2 1.00 9.5006987 0.0012657 3.0210015 0.0029405 D 1 1.00 0.9763668 -0.0070814 D 1 1.00 0.3186918 0.0032026 D 1 1.00 0.1043687 0.0052962 F 3 1.00 2.4531931 -0.0083306 0.7229365 -0.0006437 0.2117121 0.0021253 G 1 1.00 0.9854875 -0.0019534 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sc 0 S 12 1.00 98612.7465040 0.2881537 7210.3125501 3.0971477 4075.8639445 -3.0468547 2501.5115273 7.8667177 846.2830005 10.7908312 497.8135157 6.5247306 298.0167777 11.8190682 162.6523616 5.8011585 59.6033884 -1.9154412 35.0608157 2.5873650 20.6240087 8.5944447 12.1317695 6.9837735 S 1 1.00 4.4902120 -2.2231724 S 1 1.00 2.4506794 1.0865928 S 1 1.00 1.4817371 1.7596148 S 1 1.00 0.8376001 0.8693169 S 1 1.00 0.1765263 0.0611055 S 1 1.00 0.0997872 0.0229913 S 1 1.00 0.0606353 0.0108648 P 1 1.00 10.8099871 -0.0162612 P 1 1.00 3.2058514 0.0095104 P 1 1.00 0.9739254 0.0216819 P 1 1.00 0.3002684 0.0008927 P 1 1.00 0.0930355 0.0237489 D 1 1.00 15.0102726 0.0001270 D 1 1.00 4.2489449 0.0007224 D 1 1.00 1.2496854 0.0012863 D 1 1.00 0.3763665 0.0004464 D 1 1.00 0.1142632 -0.0000425 F 2 1.00 3.3095160 -0.0030594 1.7054297 -0.0127954 F 1 1.00 0.8769316 0.0067473 G 1 1.00 5.4407205 0.0317423 G 1 1.00 1.7246112 0.0352184 G 1 1.00 0.5581653 0.0120819 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ti 0 S 12 1.00 19204.6235570 0.9150506 8781.0703955 0.4699773 4148.7833952 3.0298523 1906.8876382 5.4371020 908.9650422 11.0298634 431.5745483 14.8132612 211.1642070 10.3626783 102.2548133 -0.5837071 50.7017530 -0.6326340 25.0892871 11.5043968 12.7562921 8.4908452 6.3986226 -3.0065313 S 1 1.00 3.2036391 0.4229386 S 1 1.00 1.6645345 2.7911389 S 1 1.00 0.8426907 0.7010768 S 1 1.00 0.4321995 0.0393570 S 1 1.00 0.2216023 0.0613957 S 1 1.00 0.1143336 0.0464437 S 1 1.00 0.0588697 0.0053964 P 1 1.00 16.7078840 -0.0072975 P 1 1.00 4.4154511 -0.0061159 P 1 1.00 1.2395226 0.0288908 P 1 1.00 0.3614638 -0.0035596 P 1 1.00 0.1067894 0.0242905 D 1 1.00 10.7607651 0.0008272 D 1 1.00 3.6392680 -0.0053072 D 1 1.00 1.3695124 -0.0115937 D 1 1.00 0.5931772 -0.0046652 D 1 1.00 0.2569230 0.0075375 F 2 1.00 3.1724794 -0.0155587 1.1137039 -0.0010250 F 1 1.00 0.3885240 0.0064951 G 1 1.00 6.9650158 -0.0719791 G 1 1.00 2.1773896 -0.0829719 G 1 1.00 0.6876369 -0.0250650 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** V 0 S 12 1.00 11942.0842430 2.3430425 2430.7110193 8.8888994 841.0764301 14.7776882 494.7508273 7.1901959 291.0298903 13.5563769 171.1940483 2.2742542 59.2366916 -2.0798226 34.8451117 7.1058855 20.4971240 11.0294860 12.0571314 4.4034789 7.0924300 -2.8965426 4.1720176 -0.6430604 S 1 1.00 2.4541279 2.6822253 S 1 1.00 1.4436046 1.6657641 S 1 1.00 0.8491792 0.5747589 S 1 1.00 0.2938336 0.0898967 S 1 1.00 0.1728433 0.0335229 S 1 1.00 0.1016725 0.0338678 S 1 1.00 0.0598074 0.0024470 P 1 1.00 16.7130979 -0.0067910 P 1 1.00 4.7454037 -0.0065330 P 1 1.00 1.3889998 0.0295173 P 1 1.00 0.4142440 -0.0035054 P 1 1.00 0.1243234 0.0236494 D 1 1.00 7.7143225 0.0046868 D 1 1.00 3.1170731 0.0011054 D 1 1.00 1.2767950 -0.0036313 D 1 1.00 0.5273386 0.0020859 D 1 1.00 0.2184050 0.0056681 F 2 1.00 3.1309344 -0.0188627 1.0419780 0.0031524 F 1 1.00 0.3559044 0.0055024 G 1 1.00 8.7130110 0.0338121 G 1 1.00 2.7493872 0.0411332 G 1 1.00 0.8775089 0.0133622 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cr 0 S 12 1.00 22068.3284240 1.2311186 10310.8895880 -0.1803545 5874.1996884 3.0996748 3056.7316460 3.3857089 1578.4919380 8.9414617 809.3861699 12.2195628 438.3568734 15.0612186 220.5886040 9.9023470 115.7826755 -2.5664082 50.5886272 2.0386762 26.0501639 15.6667257 13.2120964 5.6715887 S 1 1.00 7.0565191 -4.1324257 S 1 1.00 3.2438287 2.5134865 S 1 1.00 1.6625711 2.9303082 S 1 1.00 0.7341156 0.4812524 S 1 1.00 0.3736963 0.0398902 S 1 1.00 0.1924875 0.0948590 S 1 1.00 0.0837506 0.0209393 P 1 1.00 19.1759031 -0.0162825 P 1 1.00 4.7052443 0.0058134 P 1 1.00 1.2925721 0.0328032 P 1 1.00 0.3825208 -0.0085505 P 1 1.00 0.1161954 0.0104898 D 1 1.00 31.2759498 -0.0008406 D 1 1.00 7.1528914 -0.0242658 D 1 1.00 1.8136115 -0.0434567 D 1 1.00 0.4919052 -0.0034061 D 1 1.00 0.1365942 0.0036109 F 2 1.00 2.8679160 -0.0195047 0.5851052 0.0115724 F 1 1.00 0.1339202 0.0014336 G 1 1.00 12.4142739 0.0193619 G 1 1.00 4.4448953 0.0312836 G 1 1.00 1.6427198 0.0145788 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mn 0 S 12 1.00 17733.2246460 2.0292530 3609.4490442 7.9031521 1299.6563311 12.7657954 749.4399737 10.3339893 440.8470310 14.0664479 254.2121170 8.7966524 89.7307132 -2.0086132 52.7827710 2.3261543 31.6727660 13.1659295 17.9040623 10.1098077 10.7434900 -2.4278177 6.3196998 -2.1609521 S 1 1.00 3.7921915 2.0643421 S 1 1.00 2.2307008 3.3646654 S 1 1.00 1.2609763 1.1171104 S 1 1.00 0.7417507 0.2966517 S 1 1.00 0.2670826 0.0932427 S 1 1.00 0.1540118 0.0256140 S 1 1.00 0.0905952 0.0345786 P 1 1.00 2.7199275 -0.0169210 P 1 1.00 1.1743733 0.0478257 P 1 1.00 0.5068762 -0.0275246 P 1 1.00 0.2187287 0.0104273 P 1 1.00 0.0943798 0.0149334 D 1 1.00 11.5225001 -0.0037389 D 1 1.00 3.7793049 0.0204126 D 1 1.00 1.2528632 -0.0153393 D 1 1.00 0.4180182 0.0027280 D 1 1.00 0.1397732 0.0059124 F 2 1.00 6.9646522 -0.0024120 2.4170922 -0.0049219 F 1 1.00 0.8415789 0.0029075 G 1 1.00 5.9366152 0.0015904 G 1 1.00 1.4312160 -0.0012821 G 1 1.00 0.3465192 0.0000505 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Fe 0 S 12 1.00 22231.1675350 1.5463792 10088.6252560 0.5616730 4961.4420234 4.8306560 2333.9778892 7.2162778 1195.0581566 13.7667481 605.7548994 17.3953035 312.9849847 13.5974545 146.2270422 -0.1052884 73.1574429 -1.5186939 37.1905224 16.4954218 18.7270618 11.2685887 9.8648356 -5.1127291 S 1 1.00 4.9921254 1.3183030 S 1 1.00 2.5312760 4.6550254 S 1 1.00 1.2321766 1.3101855 S 1 1.00 0.6265715 0.1513152 S 1 1.00 0.3212932 0.0845107 S 1 1.00 0.1627967 0.0694777 S 1 1.00 0.0808724 0.0157801 P 1 1.00 19.0489263 -0.0062879 P 1 1.00 5.1364325 -0.0049488 P 1 1.00 1.3971534 0.0270354 P 1 1.00 0.3820476 -0.0123603 P 1 1.00 0.1046543 0.0199595 D 1 1.00 13.4494385 -0.0256685 D 1 1.00 4.6650265 -0.0262829 D 1 1.00 1.5953692 -0.0486537 D 1 1.00 0.5410331 -0.0025964 D 1 1.00 0.1829694 0.0085806 F 2 1.00 4.4300720 -0.0066965 0.6208564 0.0038112 F 1 1.00 0.0884909 -0.0000953 G 1 1.00 11.9744409 -0.0555001 G 1 1.00 3.6312678 -0.0560530 G 1 1.00 1.0943052 -0.0150572 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Co 0 S 12 1.00 22984.7412470 1.8791745 11624.1099270 -0.1009719 5640.3127898 5.4867635 2645.0376429 6.3829372 1371.0418944 15.3176605 651.5910470 19.3841517 339.5908122 13.7760601 160.5957974 0.4301535 80.4014754 -2.4807282 42.1316835 17.1669735 21.1733240 12.7549558 10.6983797 -5.3364495 S 1 1.00 5.3718887 1.8124877 S 1 1.00 2.7108298 4.9363750 S 1 1.00 1.3406445 1.4812423 S 1 1.00 0.6844781 0.3053361 S 1 1.00 0.3500673 0.1431234 S 1 1.00 0.1771067 0.0358756 S 1 1.00 0.0899548 0.0006055 P 1 1.00 2.4895098 -0.0477884 P 1 1.00 1.1178371 0.0779946 P 1 1.00 0.5057605 -0.0161107 P 1 1.00 0.2298817 -0.0180766 P 1 1.00 0.1046479 0.0010136 D 1 1.00 39.1009947 0.0120719 D 1 1.00 13.4136581 -0.0618794 D 1 1.00 4.5931057 -0.1016032 D 1 1.00 1.5710363 -0.0720917 D 1 1.00 0.5371633 0.0069216 F 2 1.00 6.3589028 -0.0139407 1.8418252 -0.0015213 F 1 1.00 0.5359683 0.0085099 G 1 1.00 18.1954609 0.0650677 G 1 1.00 6.0833764 0.0994221 G 1 1.00 2.0211729 0.0493786 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ni 0 S 12 1.00 22563.9787840 2.3471633 4592.7085051 9.4929055 1589.1724040 16.2456582 934.8072702 11.2020312 549.8866141 16.9261542 323.4627051 10.1481287 111.9248052 -2.8026798 65.8381188 4.5460584 38.7283041 16.3485067 22.7813547 10.6984945 13.4007965 -3.9670080 7.8828213 -1.7808478 S 1 1.00 4.6369536 3.6269036 S 1 1.00 2.7276197 4.3527387 S 1 1.00 1.6044821 1.1235414 S 1 1.00 0.9438130 0.6940712 S 1 1.00 0.5551841 -0.1256659 S 1 1.00 0.3265789 0.2262361 S 1 1.00 0.1130031 0.0396414 P 1 1.00 3.1875428 -0.0135476 P 1 1.00 1.2896458 0.0487879 P 1 1.00 0.5289442 -0.0368103 P 1 1.00 0.2187477 0.0141467 P 1 1.00 0.0907155 0.0114606 D 1 1.00 9.7032658 0.0023627 D 1 1.00 3.9764688 0.0179281 D 1 1.00 1.6295856 -0.0173793 D 1 1.00 0.6723272 0.0048241 D 1 1.00 0.2785147 0.0118576 F 2 1.00 2.2394071 -0.0066692 0.6523378 0.0083570 F 1 1.00 0.1910373 0.0000690 G 1 1.00 15.9627506 0.0567298 G 1 1.00 5.1321451 0.0600436 G 1 1.00 1.6619205 0.0201898 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cu 0 S 12 1.00 22760.1575320 2.0757355 7272.8802874 5.0748858 2725.0817134 12.1893535 1480.3337422 10.7340332 870.7845298 16.9779033 533.0245964 14.5404854 313.5438715 8.6537292 112.8979167 -4.1810761 66.4105374 8.1507841 39.0650209 16.8724469 22.9794234 9.7250596 13.5173075 -5.7359384 S 1 1.00 4.3193796 4.8879037 S 1 1.00 2.5408114 3.6509306 S 1 1.00 1.5552814 0.9780872 S 1 1.00 0.9148714 0.6622433 S 1 1.00 0.3294183 0.1696094 S 1 1.00 0.1139855 0.0204929 S 1 1.00 0.0670503 -0.0018056 P 1 1.00 10.4327236 0.0125183 P 1 1.00 4.0251086 -0.0626251 P 1 1.00 1.5534382 0.0553108 P 1 1.00 0.5996423 0.0049618 P 1 1.00 0.2314823 -0.0265968 D 2 1.00 19.6140080 -0.0211366 7.2975860 0.0263009 D 1 1.00 2.7500946 -0.0031456 D 1 1.00 1.0444408 -0.0146906 D 1 1.00 0.3976934 0.0008400 F 1 1.00 5.8169042 -0.0043051 F 1 1.00 0.7156542 0.0031524 F 1 1.00 0.0892019 -0.0001229 G 1 1.00 15.3794722 0.0065104 G 1 1.00 4.2631148 0.0047914 G 1 1.00 1.1926492 -0.0006660 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zn 0 S 12 1.00 30551.9544690 2.1427401 6218.5939138 8.8047088 2151.7624792 16.0008682 1265.7425993 11.2584053 744.5544493 19.5302706 437.9731932 13.5622422 257.6312829 3.0481957 151.5478092 -2.5872090 52.4386854 17.8287839 30.8462846 14.3096651 10.6734543 -5.5459298 6.2785024 4.7543194 S 1 1.00 3.6932366 4.7018703 S 1 1.00 2.1724920 3.0337446 S 1 1.00 1.2779365 0.4322469 S 1 1.00 0.7517273 0.3677663 S 1 1.00 0.2601132 0.1189962 S 1 1.00 0.1530078 0.0319696 S 1 1.00 0.0900046 0.0110124 P 1 1.00 3.2312922 -0.0273613 P 1 1.00 1.3537231 0.0327360 P 1 1.00 0.5635201 -0.0173812 P 1 1.00 0.2336862 0.0156617 P 1 1.00 0.0967846 0.0066581 D 1 1.00 15.2191565 -0.0039712 D 1 1.00 5.1494048 0.0267318 D 1 1.00 1.7418300 -0.0226252 D 1 1.00 0.5890930 0.0091283 D 1 1.00 0.1992225 0.0094735 F 2 1.00 6.3320732 0.0043183 2.2893036 -0.0028012 F 1 1.00 0.8347658 0.0013646 G 1 1.00 13.7400089 0.0011933 G 1 1.00 3.3877103 0.0005860 G 1 1.00 0.8352674 -0.0004519 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ga 0 S 12 1.00 22118.8686370 3.6312148 11563.1894470 -1.1372003 6066.9073717 8.7100393 3064.1629886 7.9912451 1582.3294729 20.7576561 785.5319670 22.0229881 420.5746558 15.8971216 218.3678189 -1.8721945 107.8151898 -0.1109626 51.4202463 24.3297099 27.1061684 10.8281431 13.4767963 -7.2300603 S 1 1.00 6.6121251 5.6014149 S 1 1.00 3.3168950 6.9420357 S 1 1.00 1.5368355 1.3608401 S 1 1.00 0.8029702 0.1002162 S 1 1.00 0.3746460 0.2175493 S 1 1.00 0.1924527 0.0867454 S 1 1.00 0.0894794 0.0132891 P 2 1.00 6.4816513 1.0 1.9990599 1.0 P 1 1.00 0.6508461 0.0110696 P 1 1.00 0.2192172 0.0461054 P 1 1.00 0.0746963 0.0015543 D 3 1.00 23.3115125 -0.0026250 6.5778878 0.0200621 1.8734606 -0.0169174 D 1 1.00 0.5365944 0.0187423 D 1 1.00 0.1539803 0.0052865 F 2 1.00 2.0365377 -0.0012599 0.5063106 0.0032855 F 1 1.00 0.1257500 0.0008062 G 1 1.00 0.9825567 -0.0007256 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ge 0 S 12 1.00 28796.4428680 2.8646544 14646.9616880 -0.4061824 7471.7899835 7.2992336 3895.3057027 7.0744512 2011.5304056 18.8178893 1021.2184280 22.5492061 530.7010175 21.3994917 255.3655914 1.6377927 131.8672763 -3.2635898 62.5282421 21.6195717 33.3202533 17.5304788 16.2383651 -7.4182512 S 1 1.00 7.8587116 3.4606933 S 1 1.00 4.2116039 8.7192549 S 1 1.00 2.0601257 2.3311726 S 1 1.00 1.0018843 -0.0201682 S 1 1.00 0.4972238 0.3303515 S 1 1.00 0.2356806 0.1861312 S 1 1.00 0.1116319 0.0254341 P 2 1.00 7.6822072 1.0 2.4152641 1.0 P 1 1.00 0.7834626 0.0166683 P 1 1.00 0.2590749 0.0404441 P 1 1.00 0.0862290 0.0021630 D 3 1.00 6.0738920 -0.0201057 1.9956548 0.0227678 0.7038653 -0.0238263 D 1 1.00 0.2596990 -0.0153831 D 1 1.00 0.0973145 -0.0006119 F 2 1.00 2.4274828 -0.0023660 0.7006729 0.0061731 F 1 1.00 0.2019000 0.0012003 G 1 1.00 0.8994605 -0.0024009 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** As 0 S 12 1.00 26349.9022630 3.0537145 9117.6127284 5.5690714 3154.8831200 22.1466660 1091.6549976 35.2107294 642.1499806 6.7189378 377.7352721 16.8044997 222.1972126 -7.5350959 76.8848444 13.2913279 45.2263778 23.1205976 26.6037509 3.5902044 15.6492648 -7.8992726 9.2054496 3.3276883 S 1 1.00 5.4149702 8.1289430 S 1 1.00 3.1852765 4.6135976 S 1 1.00 1.8736920 0.5288351 S 1 1.00 0.6483363 0.1749183 S 1 1.00 0.3813743 0.3997195 S 1 1.00 0.2243378 0.1053646 S 1 1.00 0.1319634 0.0371426 P 2 1.00 7.2637315 0.0100015 2.4151705 -0.0279590 P 1 1.00 0.8192826 0.0291851 P 1 1.00 0.2813347 0.0246331 P 1 1.00 0.0970052 0.0001270 D 3 1.00 22.8613405 -0.0028615 7.4219103 0.0114491 2.4809102 -0.0120303 D 1 1.00 0.8443001 0.0114339 D 1 1.00 0.2890752 -0.0069375 F 2 1.00 2.8008427 -0.0029300 0.9558538 0.0064388 F 1 1.00 0.3262074 0.0025260 G 1 1.00 0.8920726 -0.0029234 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Se 0 S 12 1.00 182587.1093200 0.7871683 20799.6860920 2.8434576 10963.6341210 4.8057763 3793.6448116 18.7809406 1539.6773146 26.6954015 836.2676977 20.3863962 491.9221613 15.1527499 176.2716372 -3.8835832 100.1266273 5.9543421 58.8980144 26.3213790 33.4555214 11.6714825 19.0063819 -8.6271219 S 1 1.00 7.0518801 8.2612206 S 1 1.00 4.1481646 7.5205447 S 1 1.00 2.3920173 0.9466243 S 1 1.00 0.8443241 0.0226109 S 1 1.00 0.4966612 0.6347290 S 1 1.00 0.2821158 0.2060473 S 1 1.00 0.1602725 0.0603877 P 2 1.00 8.7516826 0.0107828 2.8944407 -0.0295335 P 1 1.00 0.9766426 0.0340864 P 1 1.00 0.3335879 0.0121968 P 1 1.00 0.1144109 0.0021419 D 3 1.00 7.8807486 -0.0168739 2.6611416 0.0192822 0.9250344 -0.0220267 D 1 1.00 0.3273259 -0.0087679 D 1 1.00 0.1165229 -0.0001791 F 2 1.00 3.0536409 -0.0031967 0.8481417 0.0110377 F 1 1.00 0.2355400 0.0016419 G 1 1.00 0.9616190 -0.0038648 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Br 0 S 12 1.00 181929.6907400 0.9703820 21782.5062350 3.1341819 7843.2391724 11.0443801 2608.0271777 24.6916778 1564.9696465 12.3123948 920.5703545 24.6284398 552.3963380 16.2668646 191.1405907 -3.1865943 108.0484426 5.1797612 64.8354183 25.8419691 38.1384803 15.5771030 22.4343995 -9.1953776 S 1 1.00 13.1967052 -1.3048405 S 1 1.00 7.9187991 8.5738870 S 1 1.00 4.6581170 9.2928352 S 1 1.00 2.6331523 0.5617368 S 1 1.00 0.5577180 0.8600521 S 1 1.00 0.3152683 0.2596004 S 1 1.00 0.1854519 0.0721463 P 2 1.00 8.4481854 0.0134690 3.0812881 -0.0389777 P 1 1.00 1.1536778 0.0500453 P 1 1.00 0.4389478 -0.0087970 P 1 1.00 0.1679158 0.0062473 D 3 1.00 8.7933629 -0.0194411 3.5598266 0.0201204 1.4866514 -0.0158267 D 1 1.00 0.6328484 -0.0103896 D 1 1.00 0.2711415 -0.0137988 F 2 1.00 3.4681858 -0.0029576 0.8708007 0.0124094 F 1 1.00 0.2186427 0.0004936 G 1 1.00 1.1078575 -0.0027251 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Kr 0 S 12 1.00 25124.7655573 5.4122684 5113.9351604 23.8184381 3008.1970688 -8.4029924 1769.5276379 45.6087554 612.2932660 36.4135060 360.1724993 -9.8041476 211.8661701 2.6373869 124.6271554 -0.1448996 73.3100894 27.9730114 43.1235808 18.4639348 25.3668115 -8.3616758 14.9216534 -3.2585745 S 1 1.00 8.7774429 9.6168737 S 1 1.00 5.1632016 10.6493759 S 1 1.00 3.0371773 0.1799607 S 1 1.00 1.0509263 0.0519737 S 1 1.00 0.6181920 1.0828540 S 1 1.00 0.3636423 0.2804390 S 1 1.00 0.2139072 0.1074628 P 2 1.00 9.72 0.0134690 3.54 -0.0389777 P 1 1.00 1.33 1.0 P 1 1.00 0.50 1.0 P 1 1.00 0.19 1.0 D 3 1.00 10.11 -0.0194411 4.09 0.0201204 1.71 -0.0158267 D 1 1.00 0.73 1.0 D 1 1.00 0.31 1.0 F 2 1.00 3.99 -0.0029576 1.00 0.0124094 F 1 1.00 0.25 1.0 G 1 1.00 1.27 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rb 0 S 4 1.00 14.8277116 0.0608401 8.7221830 -0.4741652 5.1306958 1.5852121 3.0180562 -1.8427056 S 1 1.00 1.7753272 -0.7055656 S 1 1.00 1.0443101 1.0825966 S 1 1.00 0.6143000 0.9039138 S 1 1.00 0.3613529 0.2340875 S 1 1.00 0.0735504 0.0190446 S 1 1.00 0.0432649 -0.0010159 S 1 1.00 0.0254499 0.0007439 P 2 1.00 3.0726016 0.0090140 1.1369353 -0.0358530 P 1 1.00 0.4569368 0.0387502 P 1 1.00 0.1936542 0.0104052 P 1 1.00 0.0835914 -0.0155420 D 2 1.00 1.3411819 0.0009034 0.4379095 -0.0071483 D 1 1.00 0.1567271 0.0054534 D 1 1.00 0.0595258 0.0020127 D 1 1.00 0.0230791 -0.0000857 F 3 1.00 0.8445587 -0.0026174 0.3153454 -0.0002409 0.1184513 0.0017392 G 1 1.00 0.1808175 -0.0005805 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sr 0 S 4 1.00 31.8879343 0.0098846 9.4301300 -0.4292237 5.6307588 1.8718426 3.3787864 -2.2401775 S 1 1.00 1.9875213 -1.0459798 S 1 1.00 1.1926297 1.5872570 S 1 1.00 0.6877236 1.0628047 S 1 1.00 0.4045433 0.1207048 S 1 1.00 0.1399804 -0.0014185 S 1 1.00 0.0823414 0.0523519 S 1 1.00 0.0416009 0.0055320 P 2 1.00 1.2481443 -0.0208349 0.6134265 0.0441633 P 1 1.00 0.2972469 -0.0117882 P 1 1.00 0.1428327 0.0034458 P 1 1.00 0.0684432 0.0121751 D 2 1.00 6.8818940 -0.0017912 2.2949967 0.0041742 D 1 1.00 0.7554207 -0.0072096 D 1 1.00 0.2467349 0.0030798 D 1 1.00 0.0803815 0.0033670 F 3 1.00 1.1408701 -0.0079217 0.3641675 0.0018987 0.1173184 0.0014617 G 1 1.00 0.5831166 -0.0019680 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Y 0 S 4 1.00 18.4228114 0.0772748 10.8369476 -0.6623447 6.3746749 2.2907103 3.7498086 -2.6367675 S 1 1.00 2.2278274 -1.2630679 S 1 1.00 1.3104867 2.1090354 S 1 1.00 0.7632421 1.0378195 S 1 1.00 0.4489659 0.0761421 S 1 1.00 0.1569050 0.0391803 S 1 1.00 0.0922971 0.0750974 S 1 1.00 0.0537548 0.0067681 P 1 1.00 1.9203007 -0.0189987 P 1 1.00 0.7990992 0.0569819 P 1 1.00 0.3478309 -0.0332631 P 1 1.00 0.1557017 0.0293924 P 1 1.00 0.0703636 0.0078524 D 1 1.00 5.7534743 -0.0019703 D 1 1.00 1.5794103 0.0085600 D 1 1.00 0.5341157 0.0058071 D 1 1.00 0.2098183 -0.0109252 D 1 1.00 0.0871171 -0.0012422 F 2 1.00 1.4562045 -0.0211924 0.4296594 0.0072121 F 1 1.00 0.1278076 0.0057355 G 1 1.00 1.2949792 -0.0069217 G 1 1.00 0.3816201 -0.0034052 G 1 1.00 0.1117575 -0.0001238 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zr 0 S 4 1.00 31.9496472 0.0195674 11.3910710 -0.5829896 6.7006298 2.5436590 3.9415468 -3.3335860 S 1 1.00 2.2841235 -1.1025801 S 1 1.00 1.3981576 2.4449632 S 1 1.00 0.8224456 0.9442535 S 1 1.00 0.4580096 0.2849803 S 1 1.00 0.1716120 0.0927324 S 1 1.00 0.0984717 0.0408062 S 1 1.00 0.0579245 0.0061353 P 1 1.00 4.1403511 0.0046965 P 1 1.00 1.8165899 -0.0261014 P 1 1.00 0.7885726 0.0484164 P 1 1.00 0.3401489 -0.0181762 P 1 1.00 0.1464135 0.0222905 D 1 1.00 2.3340737 0.0057914 D 1 1.00 1.0436609 -0.0117083 D 1 1.00 0.4601097 -0.0029746 D 1 1.00 0.2011495 -0.0048693 D 1 1.00 0.0876937 0.0011630 F 2 1.00 1.3813732 -0.0193482 0.4572625 0.0096168 F 1 1.00 0.1536990 0.0035806 G 1 1.00 1.7041213 0.0409467 G 1 1.00 0.6942669 0.0321446 G 1 1.00 0.2810797 0.0088093 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nb 0 S 4 1.00 23.6097510 0.0912480 12.9971517 -0.8368562 7.6453831 2.7528925 4.2087782 -3.5380896 S 1 1.00 2.5422363 -1.1550316 S 1 1.00 1.5561536 2.3966300 S 1 1.00 0.9153844 1.2961509 S 1 1.00 0.4653603 0.4380934 S 1 1.00 0.2045671 0.1218763 S 1 1.00 0.1112405 0.0160331 S 1 1.00 0.0687820 0.0028044 P 1 1.00 5.9462204 0.0130780 P 1 1.00 2.0624858 -0.0372894 P 1 1.00 0.7053392 0.0384440 P 1 1.00 0.2391997 0.0099773 P 1 1.00 0.0808938 0.0003522 D 1 1.00 2.7449282 0.0046132 D 1 1.00 1.1660024 -0.0368833 D 1 1.00 0.4883430 -0.0006567 D 1 1.00 0.2028178 -0.0019691 D 1 1.00 0.0840000 -0.0001161 F 2 1.00 1.3761326 -0.0164750 0.6115734 0.0087170 F 1 1.00 0.2755593 0.0013529 G 1 1.00 1.8119518 0.0174156 G 1 1.00 0.6678930 0.0089653 G 1 1.00 0.2446494 0.0024517 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mo 0 S 4 1.00 22.6901662 0.1949917 13.6509970 -1.4097522 8.3560478 3.9693529 4.9153221 -3.9889833 S 1 1.00 3.0020634 -1.8916027 S 1 1.00 1.7008034 2.8537224 S 1 1.00 1.0004726 1.3330890 S 1 1.00 0.5585539 0.5294105 S 1 1.00 0.2467601 0.1825446 S 1 1.00 0.1197869 0.0350951 S 1 1.00 0.0704629 0.0030547 P 1 1.00 1.7973997 -0.0280976 P 1 1.00 0.8392010 0.0586922 P 1 1.00 0.3863176 -0.0142975 P 1 1.00 0.1763512 0.0101649 P 1 1.00 0.0802794 0.0001163 D 1 1.00 2.5392437 0.0080985 D 1 1.00 1.1855659 -0.0103385 D 1 1.00 0.5457631 -0.0056162 D 1 1.00 0.2491370 -0.0102279 D 1 1.00 0.1134133 -0.0016306 F 2 1.00 1.7005722 -0.0210507 0.7055475 0.0101358 F 1 1.00 0.2986974 0.0029125 G 1 1.00 2.0378148 0.0090181 G 1 1.00 0.7511470 0.0014579 G 1 1.00 0.2751454 0.0008835 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tc 0 S 4 1.00 24.8047177 0.1969662 14.8842890 -1.3943496 8.7554639 4.4802534 5.2537931 -4.9671050 S 1 1.00 3.0753955 -1.8426465 S 1 1.00 1.7821012 3.4225978 S 1 1.00 1.0482948 1.2785008 S 1 1.00 0.5837533 0.6932854 S 1 1.00 0.2253937 0.1894790 S 1 1.00 0.1255127 0.0020034 S 1 1.00 0.0738310 0.0098414 P 1 1.00 7.6664708 0.0114058 P 1 1.00 2.6591660 -0.0353321 P 1 1.00 0.9093949 0.0508359 P 1 1.00 0.3084006 -0.0059814 P 1 1.00 0.1042965 0.0023174 D 1 1.00 5.6542827 -0.0077142 D 1 1.00 2.3987947 0.0119366 D 1 1.00 1.0009673 0.0293466 D 1 1.00 0.4136089 0.0093865 D 1 1.00 0.1703531 0.0019693 F 2 1.00 1.5866517 -0.0186055 0.6286164 0.0125267 F 1 1.00 0.2618564 -0.0001327 G 1 1.00 2.2280694 0.0331682 G 1 1.00 0.8126598 0.0129781 G 1 1.00 0.2951546 0.0029686 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ru 0 S 4 1.00 26.6762856 0.2165048 15.6919322 -1.6924857 9.5102427 5.1491315 5.5942603 -5.8321471 S 1 1.00 3.2101693 -1.6589959 S 1 1.00 1.8788006 3.7136026 S 1 1.00 1.1051768 1.5250798 S 1 1.00 0.5884287 0.7380653 S 1 1.00 0.2485272 0.1692541 S 1 1.00 0.1323232 0.0214899 S 1 1.00 0.0778372 0.0047811 P 1 1.00 8.7134989 0.0113560 P 1 1.00 2.8784139 -0.0343923 P 1 1.00 0.9374995 0.0488087 P 1 1.00 0.3027920 -0.0027843 P 1 1.00 0.0975236 -0.0016201 D 1 1.00 2.2115508 0.0078913 D 1 1.00 1.0869127 -0.0041759 D 1 1.00 0.5266832 0.0029830 D 1 1.00 0.2530812 -0.0066125 D 1 1.00 0.1212725 -0.0003084 F 2 1.00 1.7397365 -0.0181947 0.7482841 0.0122301 F 1 1.00 0.3542304 -0.0007698 G 1 1.00 2.5071456 0.0729714 G 1 1.00 0.9241443 0.0347206 G 1 1.00 0.3385144 0.0042387 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rh 0 S 4 1.00 29.3101190 0.2308387 17.2412460 -1.6855742 10.1419091 5.4619560 5.9658287 -6.5704893 S 1 1.00 3.3723789 -1.5692224 S 1 1.00 1.9837523 4.1042386 S 1 1.00 1.1496062 1.6157725 S 1 1.00 0.6728683 0.7715724 S 1 1.00 0.3958049 0.1915225 S 1 1.00 0.2282225 0.1354333 S 1 1.00 0.0907871 0.0031274 P 1 1.00 4.4734721 -0.0001018 P 1 1.00 2.1985809 -0.0346250 P 1 1.00 1.0653622 0.0806528 P 1 1.00 0.5119266 -0.0171196 P 1 1.00 0.2453071 -0.0152897 D 1 1.00 6.5749622 0.0235711 D 1 1.00 2.8104159 -0.0567584 D 1 1.00 1.2629928 -0.0593122 D 1 1.00 0.5856334 0.0099826 D 1 1.00 0.2744598 0.0050638 F 2 1.00 1.7971363 -0.0240558 0.7726280 0.0164170 F 1 1.00 0.3300935 0.0041275 G 1 1.00 7.0667397 0.0081334 G 1 1.00 2.4807901 0.0572796 G 1 1.00 0.8654422 0.0167799 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pd 0 S 4 1.00 51.0211803 0.0538811 17.6543867 -1.3608599 10.3849330 5.9322863 6.2315704 -7.8659686 S 1 1.00 3.6656295 -1.3215872 S 1 1.00 2.1995933 4.1735311 S 1 1.00 1.2683839 2.2689133 S 1 1.00 0.7461081 0.6712480 S 1 1.00 0.4477087 0.3367069 S 1 1.00 0.2581689 0.0896295 S 1 1.00 0.1518640 0.0380638 P 1 1.00 5.6999676 0.0141426 P 1 1.00 2.5155374 -0.0569343 P 1 1.00 1.1229524 0.0732647 P 1 1.00 0.5047808 -0.0021359 P 1 1.00 0.2274325 -0.0233875 D 1 1.00 3.8006002 0.0012299 D 1 1.00 1.5882692 -0.0485992 D 1 1.00 0.6550157 -0.0041355 D 1 1.00 0.2680210 0.0031650 D 1 1.00 0.1093843 -0.0006315 F 2 1.00 2.0106185 -0.0150205 0.8268460 0.0105330 F 1 1.00 0.3451253 0.0027275 G 1 1.00 7.5375072 0.0047006 G 1 1.00 2.7664349 0.0340131 G 1 1.00 1.0133462 0.0097463 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ag 0 S 4 1.00 33.0003921 0.2038586 19.4119948 -1.6877257 11.0829946 6.6111686 6.5194084 -9.3277547 S 1 1.00 3.7221609 -0.4582552 S 1 1.00 2.2558505 4.4241274 S 1 1.00 1.3269709 2.3916529 S 1 1.00 0.7982463 0.7922029 S 1 1.00 0.3973142 0.3672976 S 1 1.00 0.1459674 0.0505674 S 1 1.00 0.0619668 0.0003115 P 1 1.00 8.6302966 0.0181446 P 1 1.00 2.6201449 -0.0579345 P 1 1.00 0.8433914 0.0710520 P 1 1.00 0.2816572 -0.0287439 P 1 1.00 0.0952523 -0.0047699 D 1 1.00 7.2207512 -0.0100289 D 1 1.00 3.2511233 0.0337244 D 1 1.00 1.4866000 -0.0143934 D 1 1.00 0.6861688 -0.0134013 D 1 1.00 0.3177130 0.0001632 F 2 1.00 4.3005188 -0.0015244 1.6452068 -0.0021536 F 1 1.00 0.6333305 0.0034774 G 1 1.00 4.3915496 0.0028464 G 1 1.00 2.0620255 0.0033503 G 1 1.00 0.9729182 -0.0008695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cd 0 S 4 1.00 51.9694461 0.0883266 20.2189912 -1.7697622 11.8935239 7.5473655 7.1368136 -10.1983309 S 1 1.00 4.0343163 -1.0927616 S 1 1.00 2.4208270 5.3174660 S 1 1.00 1.4240158 2.6936134 S 1 1.00 0.7450006 0.8771888 S 1 1.00 0.2949185 0.1850001 S 1 1.00 0.1704979 0.0405807 S 1 1.00 0.1002929 0.0268722 P 1 1.00 1.8931176 -0.0250445 P 1 1.00 0.8838914 0.0320446 P 1 1.00 0.4068903 -0.0152044 P 1 1.00 0.1857425 0.0150557 P 1 1.00 0.0845546 0.0034040 D 1 1.00 8.6400749 -0.0050684 D 1 1.00 3.0268264 0.0281445 D 1 1.00 1.0897690 -0.0279352 D 1 1.00 0.3989943 0.0110911 D 1 1.00 0.1469111 0.0058711 F 2 1.00 3.2884486 0.0037392 1.3487599 -0.0029125 F 1 1.00 0.5670248 0.0011575 G 1 1.00 5.9447998 0.0006741 G 1 1.00 2.0610067 0.0012980 G 1 1.00 0.7189977 -0.0009113 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** In 0 S 4 1.00 49.9211080 0.1736250 29.3653568 -0.8112730 11.7138181 6.3143059 6.8904810 -12.3674999 S 1 1.00 4.0937562 1.8377240 S 1 1.00 2.4080918 5.2955492 S 1 1.00 1.4815213 2.5377656 S 1 1.00 0.7966937 0.7816533 S 1 1.00 0.2883217 0.2330778 S 1 1.00 0.1696010 0.0610977 S 1 1.00 0.0856835 0.0154366 P 2 1.00 3.7832538 1.0 1.3534047 1.0 P 1 1.00 0.5058912 0.0168893 P 1 1.00 0.1943310 0.0376631 P 1 1.00 0.0753446 0.0026298 D 3 1.00 9.5381158 -0.0036902 3.3034566 0.0200371 1.1799064 -0.0213596 D 1 1.00 0.4294894 0.0160099 D 1 1.00 0.1573383 0.0057634 F 2 1.00 1.1653200 -0.0017274 0.3487082 0.0022936 F 1 1.00 0.1039500 0.0005247 G 1 1.00 0.6332593 -0.0007994 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sn 0 S 4 1.00 31.2387916 -0.4647563 19.1218880 0.7746856 11.2481691 4.9426802 6.8852289 -13.7382140 S 1 1.00 4.1524054 4.5680214 S 1 1.00 2.2894704 5.7429605 S 1 1.00 1.3467473 2.0193063 S 1 1.00 0.5371532 0.3276598 S 1 1.00 0.2741191 0.2086801 S 1 1.00 0.1612465 0.0989278 S 1 1.00 0.0782836 0.0102271 P 2 1.00 4.2249132 1.0 1.5867453 1.0 P 1 1.00 0.5870916 0.0256092 P 1 1.00 0.2153060 0.0322861 P 1 1.00 0.0787283 0.0016698 D 3 1.00 3.1923180 -0.0186449 1.3067780 0.0245523 0.5384098 -0.0179147 D 1 1.00 0.2227010 -0.0124363 D 1 1.00 0.0922357 -0.0007457 F 2 1.00 1.4966252 -0.0014873 0.6167066 0.0017655 F 1 1.00 0.2536500 0.0025646 G 1 1.00 0.5747157 -0.0024205 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sb 0 S 4 1.00 57.7143676 0.2216592 33.9496271 -0.9373366 13.1424655 7.5699431 7.7308618 -15.5941282 S 1 1.00 4.6853613 2.9492367 S 1 1.00 2.7560948 6.8939008 S 1 1.00 1.6703571 2.8356894 S 1 1.00 0.8567648 0.2973843 S 1 1.00 0.3459747 0.4399703 S 1 1.00 0.1941107 0.1407647 S 1 1.00 0.1141828 0.0306082 P 2 1.00 4.8928790 0.0161202 1.7252227 -0.0430711 P 1 1.00 0.6206252 0.0346402 P 1 1.00 0.2260065 0.0211668 P 1 1.00 0.0826410 0.0018079 D 3 1.00 3.1261744 0.0079150 1.3258246 -0.0129211 0.5750726 0.0118939 D 1 1.00 0.2528859 -0.0085159 D 1 1.00 0.1117206 -0.0016314 F 2 1.00 1.8404045 0.0032631 0.9629380 -0.0072133 F 1 1.00 0.5029600 0.0087065 G 1 1.00 0.7040401 -0.0033090 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Te 0 S 4 1.00 45.8923171 0.2824062 25.9421266 -2.6481348 15.2600740 10.3488865 8.9765139 -15.0383635 S 1 1.00 5.2803021 -1.1878378 S 1 1.00 3.1684917 9.4677160 S 1 1.00 1.8638186 2.9347566 S 1 1.00 1.1184008 0.2761735 S 1 1.00 0.3869899 0.6025633 S 1 1.00 0.2276411 0.1700390 S 1 1.00 0.1339065 0.0616018 P 2 1.00 5.5689637 0.0192092 2.0332966 -0.0471192 P 1 1.00 0.7319547 0.0394711 P 1 1.00 0.2612903 0.0128218 P 1 1.00 0.0930153 0.0011498 D 3 1.00 4.1438402 0.0169742 1.6316912 -0.0193454 0.6537365 0.0174281 D 1 1.00 0.2646969 0.0186739 D 1 1.00 0.1075556 0.0018136 F 2 1.00 1.7885159 -0.0030102 0.7768242 0.0046119 F 1 1.00 0.3367900 0.0038150 G 1 1.00 0.7345132 -0.0041990 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** I 0 S 4 1.00 129.9537471 0.0331547 25.6994960 -2.2540948 15.6359930 10.9929981 9.2032587 -17.9755829 S 1 1.00 5.4136814 1.3660383 S 1 1.00 3.1529885 10.6040521 S 1 1.00 1.8546991 1.8140037 S 1 1.00 0.6481820 0.2070696 S 1 1.00 0.3812835 0.7208308 S 1 1.00 0.2220638 0.1550170 S 1 1.00 0.1306257 0.0479420 P 2 1.00 6.3414007 0.0175949 2.2502515 -0.0450366 P 1 1.00 0.7853950 0.0437747 P 1 1.00 0.2714491 0.0026449 P 1 1.00 0.0935145 -0.0009715 D 3 1.00 14.1399698 0.0037566 5.2162306 -0.0186363 1.9554103 0.0143662 D 1 1.00 0.7402137 -0.0132379 D 1 1.00 0.2811242 -0.0194808 F 2 1.00 1.8878261 -0.0038611 0.7736294 0.0075270 F 1 1.00 0.3166600 0.0033025 G 1 1.00 0.9097867 -0.0028599 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Xe 0 S 4 1.00 50.8073424 0.5191416 29.8866712 -3.6511464 17.5803943 12.5652412 10.3414081 -17.1144379 S 1 1.00 6.0831811 -2.8948770 S 1 1.00 3.5783417 13.6089205 S 1 1.00 2.1049068 1.7498122 S 1 1.00 0.7283414 0.2203818 S 1 1.00 0.4284361 0.8932188 S 1 1.00 0.2520212 0.2312029 S 1 1.00 0.1482478 0.0509501 P 2 1.00 7.17 0.0175949 2.54 -0.0450366 P 1 1.00 0.89 1.0 P 1 1.00 0.31 1.0 P 1 1.00 0.11 1.0 D 3 1.00 15.98 0.0037566 5.89 -0.0186363 2.21 0.0143662 D 1 1.00 0.84 1.0 D 1 1.00 0.32 1.0 F 2 1.00 2.13 -0.0038611 0.87 0.0075270 F 1 1.00 0.36 1.0 G 1 1.00 1.03 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cs 0 S 4 1.00 16.5325652 -0.0169720 9.7250381 0.1460652 5.7344868 -0.6702244 3.3315825 1.7636965 S 1 1.00 1.9992444 -1.6178066 S 1 1.00 1.1528537 -0.9975717 S 1 1.00 0.6849307 1.2318250 S 1 1.00 0.4029004 0.6410558 S 1 1.00 0.2297292 0.1327203 S 1 1.00 0.0489643 0.0092818 S 1 1.00 0.0274712 -0.0006899 P 2 1.00 2.5056618 0.0117986 0.8678690 -0.0355306 P 1 1.00 0.2966131 0.0475536 P 1 1.00 0.1005740 -0.0065267 P 1 1.00 0.0340126 -0.0019562 D 2 1.00 1.1521088 0.0016446 0.4611706 -0.0096583 D 1 1.00 0.1881060 0.0032943 D 1 1.00 0.0776108 0.0025833 D 1 1.00 0.0321450 0.0001444 F 3 1.00 0.6157554 -0.0045421 0.2296413 0.0003306 0.0867322 0.0007464 G 1 1.00 0.2855416 -0.0009947 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ba 0 S 4 1.00 17.6467454 -0.2043885 10.8570096 0.9988078 6.5148441 -2.6422189 3.8322611 4.5348196 S 1 1.00 2.2995820 -3.5333857 S 1 1.00 1.2999136 -0.7745134 S 1 1.00 0.7800246 1.2728578 S 1 1.00 0.4588380 0.9855216 S 1 1.00 0.0933926 0.0219396 S 1 1.00 0.0549368 0.0240349 S 1 1.00 0.0194505 0.0008734 P 2 1.00 3.3090543 0.0084477 1.2476719 -0.0279101 P 1 1.00 0.4630816 0.0352309 P 1 1.00 0.1702794 0.0029967 P 1 1.00 0.0624200 0.0168317 D 2 1.00 1.3764634 0.0029492 0.6669676 -0.0080408 D 1 1.00 0.3208320 0.0034124 D 1 1.00 0.1536602 -0.0047668 D 1 1.00 0.0734882 -0.0005866 F 3 1.00 2.0118372 0.0046272 0.9229160 -0.0111932 0.4226647 0.0000323 G 1 1.00 0.5296055 -0.0028225 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** La 0 S 4 1.00 17.6099386 -0.0360198 10.3587871 0.2868368 6.0934040 -1.2729320 3.5843552 3.3276739 S 1 1.00 2.1084442 -3.8722091 S 1 1.00 0.7368611 1.7684916 S 1 1.00 0.4334477 0.4497990 S 1 1.00 0.2524448 0.0822052 S 1 1.00 0.1484969 0.0291853 S 1 1.00 0.0873511 0.0442031 S 1 1.00 0.0513830 0.0098434 P 1 1.00 4.2941634 0.0118889 P 1 1.00 1.5678515 -0.0340976 P 1 1.00 0.5644018 0.0424354 P 1 1.00 0.2014779 0.0042923 P 1 1.00 0.0717230 0.0107286 D 1 1.00 1.3700039 0.0051491 D 1 1.00 0.7087546 -0.0049203 D 1 1.00 0.3615157 -0.0068229 D 1 1.00 0.1828580 -0.0113111 D 1 1.00 0.0922343 -0.0036977 F 2 1.00 0.9957125 -0.0092472 0.4731394 -0.0027479 F 1 1.00 0.2234196 0.0040615 G 1 1.00 1.6277423 0.0013551 G 1 1.00 0.5999926 0.0123505 G 1 1.00 0.2197775 0.0046045 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hf 0 S 4 1.00 22.7379198 0.3386767 13.9893113 -1.8152067 8.3944093 4.0726485 4.9378877 -3.1262643 S 1 1.00 2.8474069 -2.2962445 S 1 1.00 1.7086116 2.1211369 S 1 1.00 1.0050656 1.6206345 S 1 1.00 0.5090252 0.2149525 S 1 1.00 0.2005007 0.1244491 S 1 1.00 0.1203369 0.0588904 S 1 1.00 0.0707864 0.0196081 P 1 1.00 8.6876159 0.0044404 P 1 1.00 2.9520544 -0.0177117 P 1 1.00 0.9882283 0.0337688 P 1 1.00 0.3279003 -0.0133848 P 1 1.00 0.1084804 0.0329225 D 1 1.00 5.3853247 -0.0078752 D 1 1.00 1.8910042 0.0251620 D 1 1.00 0.7054322 -0.0162403 D 1 1.00 0.2733923 -0.0096680 D 1 1.00 0.1073454 0.0033310 F 2 1.00 1.5856277 -0.0163882 0.5025690 0.0070772 F 1 1.00 0.1806953 0.0004404 G 1 1.00 1.5143193 -0.0150935 G 1 1.00 0.6169406 -0.0141241 G 1 1.00 0.2497735 -0.0025013 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ta 0 S 4 1.00 22.8527132 0.3259813 13.7139915 -2.0490751 8.4118450 4.8778884 5.2011925 -3.6263453 S 1 1.00 2.9545148 -2.6165030 S 1 1.00 1.8085175 2.1737443 S 1 1.00 1.0638338 1.6708589 S 1 1.00 0.5459089 0.5223169 S 1 1.00 0.2367153 0.1950698 S 1 1.00 0.1273732 0.0434717 S 1 1.00 0.0749254 0.0028228 P 1 1.00 4.9406412 0.0186019 P 1 1.00 1.8988299 -0.0516289 P 1 1.00 0.7195251 0.0482579 P 1 1.00 0.2703718 -0.0021739 P 1 1.00 0.1013138 0.0038548 D 1 1.00 2.7629851 0.0070240 D 1 1.00 1.1049374 -0.0353551 D 1 1.00 0.4659311 0.0028396 D 1 1.00 0.2031096 -0.0005468 D 1 1.00 0.0895480 -0.0009639 F 2 1.00 1.1163028 -0.0135587 0.4585788 0.0111379 F 1 1.00 0.1960556 0.0002303 G 1 1.00 1.4844387 0.0158316 G 1 1.00 0.5603502 0.0076635 G 1 1.00 0.2110499 0.0021677 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** W 0 S 4 1.00 23.3623178 0.4033255 14.3384253 -2.2969338 8.6473457 5.4965831 5.2932130 -4.3250365 S 1 1.00 3.1136546 -2.5431511 S 1 1.00 1.7817313 2.6046978 S 1 1.00 1.0773891 1.4503417 S 1 1.00 0.6337583 0.4700192 S 1 1.00 0.3727990 0.2286580 S 1 1.00 0.2192935 0.1647729 S 1 1.00 0.1080597 0.0280397 P 1 1.00 1.7902753 -0.0284183 P 1 1.00 0.8321368 0.0614570 P 1 1.00 0.3852473 -0.0276493 P 1 1.00 0.1779303 0.0276737 P 1 1.00 0.0821137 0.0011607 D 1 1.00 2.4029601 0.0110485 D 1 1.00 1.1219355 -0.0169485 D 1 1.00 0.5164715 -0.0056947 D 1 1.00 0.2357655 -0.0124397 D 1 1.00 0.1073263 -0.0014511 F 2 1.00 1.4801525 -0.0249226 0.6352033 0.0149743 F 1 1.00 0.2766107 0.0029713 G 1 1.00 1.6963435 0.0104289 G 1 1.00 0.6692890 0.0028665 G 1 1.00 0.2671445 0.0018391 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Re 0 S 4 1.00 25.3049480 0.4805131 15.2611343 -2.6865851 9.3416450 5.8254490 5.4950851 -4.3673994 S 1 1.00 3.1062758 -3.3092765 S 1 1.00 1.9014134 3.4285862 S 1 1.00 1.1184785 1.5101625 S 1 1.00 0.5851929 0.6972014 S 1 1.00 0.2559532 0.2231023 S 1 1.00 0.1339158 0.0426337 S 1 1.00 0.0787740 0.0208274 P 1 1.00 2.2033341 -0.0420046 P 1 1.00 1.0225949 0.1026822 P 1 1.00 0.4813040 -0.0514707 P 1 1.00 0.2284716 0.0024308 P 1 1.00 0.1087638 0.0204922 D 1 1.00 6.4096346 -0.0075077 D 1 1.00 2.3402359 0.0228025 D 1 1.00 0.8424480 -0.0144468 D 1 1.00 0.3007337 -0.0132026 D 1 1.00 0.1070565 0.0005463 F 2 1.00 5.9179950 0.0027189 1.9083953 -0.0176365 F 1 1.00 0.6243117 0.0094236 G 1 1.00 1.8573388 0.0041593 G 1 1.00 0.8348138 -0.0021146 G 1 1.00 0.3813500 0.0005980 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Os 0 S 4 1.00 26.0004809 0.4711836 15.9154135 -2.4793345 9.3620077 5.8099433 5.3039968 -5.3265065 S 1 1.00 3.1130468 -2.5947463 S 1 1.00 1.9055581 3.5118664 S 1 1.00 1.1209165 1.5682106 S 1 1.00 0.5864575 0.8187971 S 1 1.00 0.2565159 0.2727158 S 1 1.00 0.1342077 0.0326954 S 1 1.00 0.0789457 0.0010249 P 1 1.00 9.5838254 0.0170831 P 1 1.00 3.1659172 -0.0445201 P 1 1.00 1.0311393 0.0620311 P 1 1.00 0.3330356 -0.0153384 P 1 1.00 0.1072645 0.0023930 D 1 1.00 8.0476299 0.0036460 D 1 1.00 2.3090979 -0.0121265 D 1 1.00 0.7062430 0.0121501 D 1 1.00 0.2249058 0.0042197 D 1 1.00 0.0726195 -0.0000666 F 2 1.00 1.6056776 -0.0197608 0.5636757 0.0153960 F 1 1.00 0.1966425 0.0002588 G 1 1.00 1.9148331 0.0690279 G 1 1.00 0.7411062 0.0285502 G 1 1.00 0.2850409 0.0025849 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ir 0 S 4 1.00 26.6307757 0.5177215 16.0607263 -2.9928774 9.8310912 6.7312034 5.7829947 -5.3059791 S 1 1.00 3.2690260 -3.7224154 S 1 1.00 2.0010361 4.0557144 S 1 1.00 1.1770800 1.6057191 S 1 1.00 0.6490030 1.1003734 S 1 1.00 0.2810451 0.3067754 S 1 1.00 0.1409322 0.0240663 S 1 1.00 0.0829013 -0.0011294 P 1 1.00 8.1966999 0.0218374 P 1 1.00 3.0002158 -0.0600483 P 1 1.00 1.0827372 0.0802816 P 1 1.00 0.3874799 -0.0256075 P 1 1.00 0.1382825 0.0030556 D 1 1.00 3.9845055 0.0159746 D 1 1.00 1.4679208 -0.0885892 D 1 1.00 0.5748278 0.0114514 D 1 1.00 0.2339323 -0.0006577 D 1 1.00 0.0964630 -0.0007168 F 2 1.00 1.5804788 -0.0166654 0.5284091 0.0154318 F 1 1.00 0.1755614 -0.0007255 G 1 1.00 2.0107759 0.0476884 G 1 1.00 0.7782394 0.0157387 G 1 1.00 0.2993228 0.0022449 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pt 0 S 4 1.00 27.3032355 0.4254407 16.0607263 -2.8743600 9.7344766 7.4335236 5.7829947 -6.8140678 S 1 1.00 3.4017615 -2.9580148 S 1 1.00 2.0208964 4.1765425 S 1 1.00 1.1311508 1.8607076 S 1 1.00 0.6653828 0.8189852 S 1 1.00 0.3914016 0.3621985 S 1 1.00 0.2302363 0.1005450 S 1 1.00 0.1126025 0.0131958 P 1 1.00 6.1685356 0.0264002 P 1 1.00 2.7429261 -0.0836981 P 1 1.00 1.2025503 0.1053993 P 1 1.00 0.5228149 -0.0362309 P 1 1.00 0.2266651 0.0190001 D 1 1.00 3.0954010 0.0146421 D 1 1.00 1.3785036 -0.0540360 D 1 1.00 0.6220505 0.0043368 D 1 1.00 0.2829541 -0.0188703 D 1 1.00 0.1290536 -0.0013434 F 2 1.00 1.6832598 -0.0198753 0.7163718 0.0180265 F 1 1.00 0.3083391 -0.0047508 G 1 1.00 2.1558237 0.0318404 G 1 1.00 0.8343779 0.0085873 G 1 1.00 0.3209146 0.0028695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Au 0 S 4 1.00 28.2452505 0.4467851 16.5778354 -3.0662858 10.1476241 7.7959203 5.9691905 -7.0482833 S 1 1.00 3.6538607 -3.2757558 S 1 1.00 2.1445411 4.1629636 S 1 1.00 1.2614947 2.2725427 S 1 1.00 0.7146933 0.9834560 S 1 1.00 0.4204078 0.3795078 S 1 1.00 0.2199551 0.1545322 S 1 1.00 0.0962081 0.0097466 P 1 1.00 7.5722886 0.0189551 P 1 1.00 2.6998544 -0.0609335 P 1 1.00 0.9635729 0.0823214 P 1 1.00 0.3441024 -0.0380237 P 1 1.00 0.1229071 -0.0058157 D 1 1.00 6.8027810 -0.0159795 D 1 1.00 2.9625600 0.0464398 D 1 1.00 1.3082794 -0.0265724 D 1 1.00 0.5826481 -0.0166250 D 1 1.00 0.2602216 -0.0055737 F 2 1.00 1.9754530 -0.0124600 0.8157566 0.0106630 F 1 1.00 0.3408128 0.0015514 G 1 1.00 2.3463119 0.0098587 G 1 1.00 0.8956940 0.0008294 G 1 1.00 0.3442127 0.0002724 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hg 0 S 4 1.00 27.8729499 0.3331174 16.3958524 -2.5730499 9.6446188 8.4196819 5.6733050 -10.6735979 S 1 1.00 1.9630812 4.2385175 S 1 1.00 1.1547536 2.1493341 S 1 1.00 0.6792668 0.6605303 S 1 1.00 0.3995687 0.3641900 S 1 1.00 0.2350404 0.1092528 S 1 1.00 0.1382591 0.0400156 S 1 1.00 0.0813289 0.0037425 P 1 1.00 1.6943070 -0.0184145 P 1 1.00 0.8362763 0.0260387 P 1 1.00 0.4059931 -0.0189702 P 1 1.00 0.1951779 0.0188931 P 1 1.00 0.0935262 0.0025395 D 1 1.00 8.3848824 -0.0084800 D 1 1.00 2.9083518 0.0300474 D 1 1.00 0.9946128 -0.0293901 D 1 1.00 0.3373002 0.0089540 D 1 1.00 0.1140699 0.0017339 F 2 1.00 3.7826413 0.0014967 0.8757371 -0.0000768 F 1 1.00 0.2037884 -0.0006129 G 1 1.00 5.1623898 0.0003994 G 1 1.00 1.9992876 0.0033125 G 1 1.00 0.7792167 -0.0013159 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tl 0 S 4 1.00 28.5237942 0.5451875 16.9909666 -3.7517060 10.2982993 10.5302531 6.1795851 -11.2564261 S 1 1.00 3.6350500 -1.9626116 S 1 1.00 2.1812437 5.5760147 S 1 1.00 1.2578027 2.2023740 S 1 1.00 0.7398839 0.8787837 S 1 1.00 0.4541143 0.2896401 S 1 1.00 0.2357894 0.2238820 S 1 1.00 0.0866223 0.0146728 P 2 1.00 3.1078607 1.0 1.2541619 1.0 P 1 1.00 0.4990026 0.0316199 P 1 1.00 0.1968827 0.0331157 P 1 1.00 0.0774648 0.0011608 D 1 1.00 6.8126425 -0.0043372 D 3 1.00 2.6804781 0.0216744 1.0546514 -0.0246906 0.4149594 0.0145071 D 1 1.00 0.1632685 0.0064427 F 2 1.00 1.0581890 -0.0008685 0.4302107 -0.0012987 F 1 1.00 0.1747600 0.0013458 G 1 1.00 0.5623024 -0.0007528 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pb 0 S 4 1.00 29.5485529 0.7353872 18.1581268 -4.3747100 10.9509655 11.7080215 6.7033046 -11.4066284 S 1 1.00 3.9431203 -3.9493257 S 1 1.00 2.4167925 6.8862889 S 1 1.00 1.3325968 2.6098502 S 1 1.00 0.7327981 0.8901670 S 1 1.00 0.3018818 0.3647306 S 1 1.00 0.1633603 0.0578416 S 1 1.00 0.0960943 0.0300960 P 2 1.00 9.9012410 1.0 3.9873925 1.0 P 1 1.00 1.5850638 -0.0680275 P 1 1.00 0.6252510 0.0297323 P 1 1.00 0.2460090 0.0343536 D 3 1.00 2.5385939 -0.0187104 1.1178518 0.0268522 0.5013434 -0.0164630 D 1 1.00 0.2273702 -0.0114406 D 1 1.00 0.1035045 -0.0018401 F 2 1.00 1.2755120 0.0006869 0.5727848 -0.0030805 F 1 1.00 0.2584277 0.0032450 G 1 1.00 0.5880719 -0.0022264 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Bi 0 S 4 1.00 51.8020205 -0.2855255 32.1121772 1.5761605 19.0788827 -5.7114949 11.3351005 13.6149056 S 1 1.00 6.6677060 -15.1911297 S 1 1.00 2.1778861 6.9883162 S 1 1.00 1.1696389 1.8934141 S 1 1.00 0.5448910 0.4982552 S 1 1.00 0.2762376 0.3268082 S 1 1.00 0.1624927 0.0964518 S 1 1.00 0.0881553 0.0131968 P 2 1.00 3.8557206 0.0289384 1.5122274 -0.0641238 P 1 1.00 0.5833643 0.0499577 P 1 1.00 0.2228465 0.0150693 P 1 1.00 0.0848520 0.0006925 D 3 1.00 2.4355837 0.0063489 1.1371674 -0.0112341 0.5234833 0.0096554 D 1 1.00 0.2389664 -0.0092493 D 1 1.00 0.1087834 -0.0011776 F 2 1.00 1.4889569 0.0010265 0.7030956 -0.0030812 F 1 1.00 0.3321300 0.0042284 G 1 1.00 0.6087002 -0.0028321 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Po 0 S 4 1.00 31.3175589 0.7608235 19.1251422 -4.9725625 11.5341618 14.6710182 7.0602907 -16.7007606 S 1 1.00 4.1531121 -1.0134009 S 1 1.00 2.4430070 8.1406266 S 1 1.00 1.4370629 1.6385569 S 1 1.00 0.7805294 0.8796028 S 1 1.00 0.3329869 0.5581481 S 1 1.00 0.1720601 0.1310083 S 1 1.00 0.1012118 0.0195393 P 2 1.00 5.0763703 0.0240603 1.8637706 -0.0504364 P 1 1.00 0.6746659 0.0429801 P 1 1.00 0.2421813 0.0028049 P 1 1.00 0.0866931 0.0000694 D 3 1.00 3.1636527 0.0144840 1.3438700 -0.0171571 0.5628372 0.0149380 D 1 1.00 0.2337566 0.0151916 D 1 1.00 0.0968137 0.0014631 F 2 1.00 1.5891020 0.0023563 0.8314513 -0.0059191 F 1 1.00 0.4345900 0.0069739 G 1 1.00 0.6841917 -0.0034581 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** At 0 S 4 1.00 58.2038317 -0.1848414 34.0669993 1.3286913 20.0394108 -6.1129447 12.1767940 15.6815457 S 1 1.00 7.1628198 -18.3107100 S 1 1.00 2.5537111 8.5932950 S 1 1.00 1.5021830 2.0720593 S 1 1.00 0.5816041 0.6620779 S 1 1.00 0.3057567 0.5336767 S 1 1.00 0.1798569 0.1184714 S 1 1.00 0.0998997 0.0185245 P 2 1.00 4.9506786 0.0303578 1.8979309 -0.0665855 P 1 1.00 0.7173865 0.0601145 P 1 1.00 0.2688942 -0.0026528 P 1 1.00 0.1005083 -0.0008925 D 3 1.00 10.1118169 0.0067863 4.0805739 -0.0229907 1.6235678 0.0185183 D 1 1.00 0.6405826 -0.0148890 D 1 1.00 0.2520414 -0.0187209 F 2 1.00 1.5362787 -0.0014670 0.7613943 0.0002276 F 1 1.00 0.3770300 0.0059035 G 1 1.00 0.8223522 -0.0028128 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rn 0 S 4 1.00 97.321724100 -0.61104100000E-01 57.248071400 0.22763530000 19.809020100 -3.3477431000 11.652364500 14.352506000 S 1 1.00 6.8543318000 -22.892717100 S 1 1.00 4.0319598000 6.6716344000 S 1 1.00 2.3717410000 7.2744033000 S 1 1.00 1.3951417000 1.0544772000 S 1 1.00 0.48274800000 0.96236290000 S 1 1.00 0.28396940000 0.35089580000 S 1 1.00 0.16704080000 0.12826190000 P 2 1.00 4.9506786000 0.30357800000E-01 1.8979309000 -0.66585500000E-01 P 1 1.00 0.71738650000 1.0000000000 P 1 1.00 0.26889420000 1.0000000000 P 1 1.00 0.10050830000 1.0000000000 D 3 1.00 10.111816900 0.67863000000E-02 4.0805739000 -0.22990700000E-01 1.6235678000 0.18518300000E-01 D 1 1.00 0.64058260000 1.0000000000 D 1 1.00 0.25204140000 1.0000000000 F 2 1.00 1.5362787000 -0.14670000000E-02 0.76139430000 0.22760000000E-03 F 1 1.00 0.37703000000 1.0000000000 G 1 1.00 0.82235220000 1.0000000000 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ce 0 S 5 1.00 21705.523200 0.12221900000E-01 5426.3808000 -0.68017900000E-01 2713.1904000 0.15977510000 1356.5952000 -0.22893450000 678.29760000 0.25093200000 S 1 1.00 339.14880000 -0.20203880000 S 1 1.00 84.787200000 0.73144530000 S 1 1.00 42.393600000 -3.7509477000 S 1 1.00 21.196800000 14.557813800 S 1 1.00 10.598400000 -31.760738100 S 1 1.00 5.2992000000 23.432584500 S 1 1.00 2.6496000000 2.6441349000 S 1 1.00 1.3248000000 -0.27892680000 S 1 1.00 0.66240000000 2.1010026000 S 1 1.00 0.33120000000 0.99219300000E-01 S 1 1.00 0.16560000000 0.90115600000E-01 S 1 1.00 0.82800000000E-01 0.51229200000E-01 S 1 1.00 0.41400000000E-01 0.21897000000E-02 P 1 1.00 7.3456654000 -0.54815000000E-02 P 1 1.00 3.1261525000 0.39383900000E-01 P 1 1.00 1.3852224000 -0.81807900000E-01 P 1 1.00 0.63946810000 0.79116900000E-01 P 1 1.00 0.30428950000 -0.79296000000E-02 P 1 1.00 0.14605980000 0.28048000000E-02 P 1 1.00 0.72689500000E-01 0.79050000000E-03 D 1 1.00 6.0694867000 0.21013200000E-01 D 1 1.00 3.0455490000 0.79095600000E-01 D 1 1.00 1.5298895000 0.17762600000E-01 D 1 1.00 0.76912750000 -0.30402000000E-02 D 1 1.00 0.38685040000 -0.37222000000E-02 D 1 1.00 0.19460620000 -0.39186000000E-02 F 1 1.00 6.5905544000 -0.10143800000E-01 F 1 1.00 2.8152342000 0.11232600000E-01 F 1 1.00 1.2026653000 -0.14745500000E-01 F 1 1.00 0.53467200000 -0.61280000000E-03 F 1 1.00 0.22843400000 0.53737000000E-02 F 1 1.00 0.10674110000 0.59890000000E-03 G 2 1.00 20.638945300 0.46263000000E-02 8.3908177000 0.79329000000E-02 G 1 1.00 3.2998512000 0.12982800000E-01 G 1 1.00 1.3930834000 0.25095000000E-02 G 1 1.00 0.56836300000 -0.92144000000E-02 G 1 1.00 0.22399370000 -0.26835000000E-02 H 2 1.00 7.7128457000 0.16494000000E-02 2.1617995000 -0.10078000000E-02 H 1 1.00 0.60810570000 -0.45090000000E-03 I 4 1.00 29.450021400 0.11750400000E-01 11.153913800 0.24758900000E-01 4.5904719000 0.18895600000E-01 1.9405309000 0.58629000000E-02 I 1 1.00 0.75305130000 0.12444000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pr 0 S 5 1.00 3156.4087908 -0.29582600000E-01 1497.4811628 0.10034320000 720.12536720 -0.19863560000 350.77383280 0.33960920000 172.94156030 -0.61850600000 S 1 1.00 86.236844900 1.4535027000 S 1 1.00 43.457399000 -4.6501009000 S 1 1.00 22.113450300 15.801574000 S 1 1.00 11.352847400 -32.753775100 S 1 1.00 5.8753267000 21.045447600 S 1 1.00 3.0623314000 6.4606127000 S 1 1.00 1.6060936000 -1.2943461000 S 1 1.00 0.84681010000 2.2751103000 S 1 1.00 0.44842440000 0.61206180000 S 1 1.00 0.23826850000 0.11968200000E-01 S 1 1.00 0.12691120000 0.29421000000E-01 S 1 1.00 0.67696800000E-01 0.32567100000E-01 S 1 1.00 0.36128400000E-01 0.24754000000E-02 P 1 1.00 6.3695542000 -0.30216000000E-02 P 1 1.00 2.9537673000 0.16451000000E-02 P 1 1.00 1.3778489000 -0.51024300000E-01 P 1 1.00 0.64569440000 0.63509500000E-01 P 1 1.00 0.30358950000 -0.16980000000E-03 P 1 1.00 0.14302410000 0.47500000000E-02 P 1 1.00 0.67424800000E-01 0.41682000000E-02 D 1 1.00 11.169451400 -0.51220000000E-02 D 1 1.00 4.8071114000 -0.38218000000E-02 D 1 1.00 2.0688852000 -0.17757000000E-02 D 1 1.00 0.91022750000 -0.11942600000E-01 D 1 1.00 0.40751950000 0.53879000000E-02 D 1 1.00 0.18477660000 0.17480000000E-03 F 1 1.00 17.070858100 -0.10619000000E-02 F 1 1.00 7.1547140000 0.10298300000E-01 F 1 1.00 3.0222322000 -0.13998500000E-01 F 1 1.00 1.2838296000 0.15364400000E-01 F 1 1.00 0.54721740000 0.64194000000E-02 F 1 1.00 0.23350950000 -0.51368000000E-02 G 2 1.00 23.391137800 -0.18457000000E-02 8.8670436000 -0.43345000000E-02 G 1 1.00 3.5295824000 0.74370000000E-03 G 1 1.00 1.4083074000 0.73960000000E-03 G 1 1.00 0.56287060000 -0.47936000000E-02 G 1 1.00 0.22519690000 -0.13169000000E-02 H 2 1.00 10.664453000 0.33499000000E-02 1.7882617000 -0.15448000000E-02 H 1 1.00 0.65957140000 -0.10847000000E-02 I 4 1.00 32.428478000 -0.17399400000E-01 12.389011800 -0.37734000000E-01 5.1175318000 -0.30101400000E-01 2.1921134000 -0.11139400000E-01 I 1 1.00 0.87044630000 -0.22289000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nd 0 S 5 1.00 1099.9768964 0.19702700000E-01 570.41683360 -0.71340500000E-01 297.06924860 0.18160900000 155.33420200 -0.44340490000 81.527956000 1.3310638000 S 1 1.00 42.939879100 -4.8189851000 S 1 1.00 22.688896700 16.786722200 S 1 1.00 12.023934200 -34.309462200 S 1 1.00 6.3891303000 20.359414200 S 1 1.00 3.4031350000 8.5611485000 S 1 1.00 1.8165124000 -1.4795088000 S 1 1.00 0.97139970000 2.2446168000 S 1 1.00 0.52027860000 0.90265540000 S 1 1.00 0.27901650000 0.46281200000E-01 S 1 1.00 0.14978100000 0.54632000000E-02 S 1 1.00 0.80462400000E-01 0.52212400000E-01 S 1 1.00 0.43242900000E-01 0.21077000000E-02 S 1 1.00 0.23243300000E-01 0.76780000000E-03 P 1 1.00 6.6104465000 -0.40173000000E-02 P 1 1.00 3.0595003000 0.11231200000E-01 P 1 1.00 1.4202293000 -0.60497100000E-01 P 1 1.00 0.66080160000 0.71639300000E-01 P 1 1.00 0.30796590000 -0.47956000000E-02 P 1 1.00 0.14367010000 0.48355000000E-02 P 1 1.00 0.67046200000E-01 0.46404000000E-02 D 1 1.00 3.5968616000 0.15740000000E-02 D 1 1.00 1.7284984000 -0.20630000000E-02 D 1 1.00 0.83085890000 -0.71013000000E-02 D 1 1.00 0.39946020000 0.30523000000E-02 D 1 1.00 0.19208020000 0.13756000000E-02 D 1 1.00 0.92369600000E-01 -0.35210000000E-03 F 1 1.00 7.2585316000 -0.68055000000E-02 F 1 1.00 3.0149493000 0.93390000000E-02 F 1 1.00 1.2653069000 -0.11108800000E-01 F 1 1.00 0.53498740000 -0.35885000000E-02 F 1 1.00 0.22721760000 0.41810000000E-02 F 1 1.00 0.96648000000E-01 0.47900000000E-04 G 2 1.00 25.754321200 -0.52450000000E-03 9.7628722000 -0.15640000000E-02 G 1 1.00 3.7243437000 -0.12154000000E-02 G 1 1.00 1.4272270000 -0.24560000000E-03 G 1 1.00 0.54843270000 0.93600000000E-04 G 1 1.00 0.21093570000 0.40000000000E-05 H 2 1.00 10.036201100 0.17381000000E-02 1.9020064000 -0.96580000000E-03 H 1 1.00 0.59776050000 -0.35120000000E-03 I 4 1.00 36.574510100 0.16214900000E-01 14.138353100 0.35914600000E-01 5.9560763000 0.30771400000E-01 2.5068749000 0.11921900000E-01 I 1 1.00 0.97411470000 0.22352000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pm 0 S 5 1.00 49690.317350 0.32489000000E-02 12422.579337 -0.52473000000E-02 3105.6448344 0.13816700000E-01 776.41120860 -0.38938500000E-01 388.20560430 0.14194040000 S 1 1.00 194.10280210 -0.36251510000 S 1 1.00 97.051401100 1.0596298000 S 1 1.00 48.525700500 -3.6038113000 S 1 1.00 24.262850300 13.087993500 S 1 1.00 12.131425100 -31.328662400 S 1 1.00 6.0657126000 24.193089800 S 1 1.00 3.0328563000 4.3947298000 S 1 1.00 1.5164281000 -0.10315200000E-01 S 1 1.00 0.75821410000 2.3654453000 S 1 1.00 0.37910700000 0.19171190000 S 1 1.00 0.18955350000 0.17417400000E-01 S 1 1.00 0.94776800000E-01 0.49008600000E-01 S 1 1.00 0.47388400000E-01 0.10163300000E-01 P 1 1.00 7.7818985000 -0.31470000000E-02 P 1 1.00 3.3855774000 0.15417600000E-01 P 1 1.00 1.4814014000 -0.56009400000E-01 P 1 1.00 0.65112080000 0.67827500000E-01 P 1 1.00 0.28710960000 -0.11336600000E-01 P 1 1.00 0.12684540000 0.10767400000E-01 P 1 1.00 0.56076600000E-01 0.29059000000E-02 D 1 1.00 29.407688500 -0.44770000000E-03 D 1 1.00 10.844564400 0.22084300000E-01 D 1 1.00 3.6719150000 0.46436000000E-01 D 1 1.00 1.3085115000 0.50446000000E-02 D 1 1.00 0.52941700000 0.10290000000E-02 D 1 1.00 0.19454340000 0.12000000000E-04 F 1 1.00 7.7763471000 -0.69016000000E-02 F 1 1.00 3.0806004000 0.89248000000E-02 F 1 1.00 1.2539709000 -0.12580600000E-01 F 1 1.00 0.44624820000 0.11140000000E-03 F 1 1.00 0.16978370000 0.29273000000E-02 F 1 1.00 0.55589900000E-01 -0.26320000000E-03 G 2 1.00 22.562611600 -0.14961000000E-01 8.7473207000 -0.29099800000E-01 G 1 1.00 3.4619786000 -0.19239300000E-01 G 1 1.00 1.3908859000 -0.44795000000E-02 G 1 1.00 0.56391910000 0.50630000000E-03 G 1 1.00 0.22933460000 0.22860000000E-03 H 2 1.00 10.145728100 -0.15599000000E-02 2.1037137000 0.89710000000E-03 H 1 1.00 0.60622360000 0.30860000000E-03 I 4 1.00 39.029672300 -0.18443300000E-01 15.331111500 -0.41087900000E-01 6.4623328000 -0.34245100000E-01 2.7775060000 -0.13299900000E-01 I 1 1.00 1.1113011000 -0.20097000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sm 0 S 5 1.00 51377.178990 0.29750000000E-02 12844.294748 0.21046000000E-01 6422.1473738 -0.77775000000E-02 3211.0736869 0.80579000000E-01 802.76842170 0.13916880000 S 1 1.00 200.69210540 -0.86953400000E-01 S 1 1.00 100.34605270 0.70643160000 S 1 1.00 50.173026400 -3.0084331000 S 1 1.00 25.086513200 11.940048400 S 1 1.00 12.543256600 -30.893698700 S 1 1.00 6.2716283000 25.081587500 S 1 1.00 3.1358141000 4.4059918000 S 1 1.00 1.5679071000 0.23590300000 S 1 1.00 0.78395350000 2.3899381000 S 1 1.00 0.39197680000 0.20464470000 S 1 1.00 0.19598840000 0.11701400000E-01 S 1 1.00 0.97994200000E-01 0.57061800000E-01 S 1 1.00 0.48997100000E-01 0.88667000000E-02 P 1 1.00 7.3947546000 -0.14073000000E-02 P 1 1.00 3.2801350000 0.73337000000E-02 P 1 1.00 1.4593856000 -0.46705800000E-01 P 1 1.00 0.65083420000 0.64238200000E-01 P 1 1.00 0.29073820000 -0.12020500000E-01 P 1 1.00 0.13000900000 0.90486000000E-02 P 1 1.00 0.58155500000E-01 0.27703000000E-02 D 1 1.00 39.196863100 0.27224000000E-02 D 1 1.00 12.095441000 -0.38283100000E-01 D 1 1.00 3.9210032000 -0.76779300000E-01 D 1 1.00 1.3230691000 -0.10448400000E-01 D 1 1.00 0.45988060000 -0.39010000000E-02 D 1 1.00 0.16278760000 0.38894000000E-02 F 1 1.00 9.9679719000 -0.59202000000E-02 F 1 1.00 3.2152505000 0.48691000000E-02 F 1 1.00 1.1074041000 -0.10944600000E-01 F 1 1.00 0.40082130000 0.25613000000E-02 F 1 1.00 0.14964430000 0.28662000000E-02 F 1 1.00 0.56461500000E-01 -0.30110000000E-03 G 2 1.00 24.291781400 0.16125600000E-01 9.3346984000 0.31187200000E-01 G 1 1.00 3.6092372000 0.21615900000E-01 G 1 1.00 1.4016863000 0.44701000000E-02 G 1 1.00 0.54581130000 -0.31699000000E-02 G 1 1.00 0.21272590000 -0.10135000000E-02 H 2 1.00 10.552278300 -0.10988000000E-02 2.3744461000 0.58800000000E-03 H 1 1.00 0.53934180000 0.82870000000E-03 I 4 1.00 46.022123700 -0.50925000000E-02 19.438771800 -0.13378400000E-01 8.2512694000 -0.13657500000E-01 3.5129155000 -0.59683000000E-02 I 1 1.00 1.4970874000 -0.10060000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Eu 0 S 5 1.00 53642.894321 0.40628000000E-02 13410.723580 0.12549900000E-01 3352.6808950 0.65388300000E-01 838.17022380 0.10327950000 419.08511190 0.40930000000E-01 S 1 1.00 209.54255590 -0.17503790000 S 1 1.00 104.77127800 0.82900840000 S 1 1.00 52.385639000 -3.0733501000 S 1 1.00 26.192819500 11.725541500 S 1 1.00 13.096409700 -31.179438700 S 1 1.00 6.5482049000 25.761011300 S 1 1.00 3.2741024000 4.8836929000 S 1 1.00 1.6370512000 0.35225590000 S 1 1.00 0.81852560000 2.4545483000 S 1 1.00 0.40926280000 0.23674020000 S 1 1.00 0.20463140000 0.21920000000E-03 S 1 1.00 0.10231570000 0.63823400000E-01 S 1 1.00 0.51157900000E-01 0.10295200000E-01 P 1 1.00 5.8587370000 -0.23551000000E-02 P 1 1.00 2.8181849000 -0.51895000000E-02 P 1 1.00 1.3663200000 -0.36204300000E-01 P 1 1.00 0.66651840000 0.62633000000E-01 P 1 1.00 0.32658330000 -0.81023000000E-02 P 1 1.00 0.16044760000 0.29837000000E-02 P 1 1.00 0.78896700000E-01 0.43325000000E-02 D 1 1.00 3.2594241000 0.11270000000E-03 D 1 1.00 1.6423995000 0.42758000000E-02 D 1 1.00 0.82785310000 -0.51518000000E-02 D 1 1.00 0.41738230000 -0.41610000000E-03 D 1 1.00 0.21047020000 0.18494000000E-02 D 1 1.00 0.10614330000 0.26589000000E-02 F 1 1.00 27.106018800 0.40980000000E-03 F 1 1.00 9.5326556000 -0.50644000000E-02 F 1 1.00 3.4162792000 0.70148000000E-02 F 1 1.00 1.2411943000 -0.11929700000E-01 F 1 1.00 0.45470940000 0.91730000000E-03 F 1 1.00 0.16704640000 0.35951000000E-02 G 2 1.00 11.707463800 -0.17524000000E-02 4.2301336000 0.82300000000E-03 G 1 1.00 1.5393518000 0.67100000000E-04 G 1 1.00 0.56304640000 -0.32356000000E-02 G 1 1.00 0.20658060000 -0.98790000000E-03 G 1 1.00 0.75872100000E-01 -0.67200000000E-04 H 2 1.00 10.729223300 0.75800000000E-03 2.3935546000 -0.45360000000E-03 H 1 1.00 0.53840110000 0.45660000000E-03 I 4 1.00 7.3029330000 -0.52200000000E-04 2.2762554000 -0.32000000000E-04 0.71865370000 0.16050000000E-03 0.22866420000 -0.37400000000E-04 I 1 1.00 0.72947300000E-01 0.92000000000E-05 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Gd 0 S 5 1.00 27725.751459 0.20162000000E-01 13862.875730 0.44469100000E-01 3465.7189324 0.22103810000 1732.8594662 0.53255300000E-01 866.42973310 0.36323300000 S 1 1.00 216.60743330 0.23710600000E-01 S 1 1.00 108.30371660 0.60088940000 S 1 1.00 54.151858300 -2.6940224000 S 1 1.00 27.075929200 10.879439700 S 1 1.00 13.537964600 -31.219042500 S 1 1.00 6.7689823000 27.570673500 S 1 1.00 3.3844911000 4.2197212000 S 1 1.00 1.6922456000 0.71498610000 S 1 1.00 0.84612280000 2.5238345000 S 1 1.00 0.42306140000 0.89584800000E-01 S 1 1.00 0.21153070000 0.47076200000E-01 S 1 1.00 0.10576530000 0.10149170000 S 1 1.00 0.52882700000E-01 0.78385000000E-02 P 1 1.00 8.1330767000 0.78710000000E-02 P 1 1.00 3.6901483000 0.11815700000E-01 P 1 1.00 1.6802255000 -0.67445700000E-01 P 1 1.00 0.76716510000 0.10451450000 P 1 1.00 0.35096800000 -0.47096000000E-01 P 1 1.00 0.16075380000 0.16930800000E-01 P 1 1.00 0.73659200000E-01 0.65883000000E-02 D 1 1.00 26.903793400 -0.53664000000E-02 D 1 1.00 10.124515400 0.24181100000E-01 D 1 1.00 3.8285515000 -0.17182100000E-01 D 1 1.00 1.4532313000 0.15286500000E-01 D 1 1.00 0.55310840000 0.52311000000E-02 D 1 1.00 0.21085910000 -0.66989000000E-02 F 1 1.00 9.7696879000 -0.91851000000E-02 F 1 1.00 3.6904888000 0.97669000000E-02 F 1 1.00 1.2911318000 -0.17143600000E-01 F 1 1.00 0.53758570000 0.20406000000E-02 F 1 1.00 0.24730120000 0.61519000000E-02 F 1 1.00 0.10504200000 0.60000000000E-06 G 2 1.00 28.227920000 -0.19951000000E-02 10.794855500 -0.59781000000E-02 G 1 1.00 4.1493635000 0.39160000000E-02 G 1 1.00 1.6008242000 -0.29569000000E-02 G 1 1.00 0.61896650000 -0.10279000000E-01 G 1 1.00 0.23950330000 -0.23529000000E-02 H 2 1.00 12.879910300 0.32670000000E-03 2.7756481000 -0.21140000000E-03 H 1 1.00 0.60036030000 0.12074000000E-02 I 4 1.00 4.2634932000 0.46000000000E-04 1.7628959000 -0.57800000000E-04 0.72991590000 0.32450000000E-03 0.30246170000 -0.17000000000E-04 I 1 1.00 0.12536760000 0.19000000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tb 0 S 5 1.00 8457.4702290 0.31723460000 4009.0077728 0.70316100000E-01 1900.3487887 0.65308480000 912.82794860 0.38302430000 444.01965900 0.49272880000 S 1 1.00 218.55419200 -0.29545950000 S 1 1.00 108.77614890 1.0792933000 S 1 1.00 54.700098300 -3.4585689000 S 1 1.00 27.769855700 11.837971700 S 1 1.00 14.221026800 -32.566599200 S 1 1.00 7.3399156000 27.049564200 S 1 1.00 3.8148365000 6.7077265000 S 1 1.00 1.9948001000 -0.20265760000 S 1 1.00 1.0484992000 2.9538955000 S 1 1.00 0.55345530000 0.54735900000 S 1 1.00 0.29311490000 -0.42845500000E-01 S 1 1.00 0.15560570000 0.97789600000E-01 S 1 1.00 0.82724400000E-01 0.63028700000E-01 P 1 1.00 7.4243239000 0.15849900000E-01 P 1 1.00 3.4132670000 -0.10374600000E-01 P 1 1.00 1.5702623000 -0.39200100000E-01 P 1 1.00 0.72276770000 0.89594600000E-01 P 1 1.00 0.33280190000 -0.48090600000E-01 P 1 1.00 0.15327420000 0.16786600000E-01 P 1 1.00 0.70596700000E-01 0.33086000000E-02 D 1 1.00 7.7008658000 -0.27918800000E-01 D 1 1.00 3.7993207000 -0.99402000000E-01 D 1 1.00 1.8748231000 0.18672700000E-01 D 1 1.00 0.92528910000 -0.10785000000E-02 D 1 1.00 0.45670130000 -0.17468000000E-02 D 1 1.00 0.22542380000 -0.21374000000E-02 F 1 1.00 8.9207133000 -0.90485000000E-02 F 1 1.00 3.5655353000 0.11675300000E-01 F 1 1.00 1.4270773000 -0.17616000000E-01 F 1 1.00 0.57173870000 0.25314000000E-02 F 1 1.00 0.22919450000 0.70231000000E-02 F 1 1.00 0.91896000000E-01 0.30220000000E-03 G 2 1.00 31.534789900 0.87844000000E-02 11.695968600 0.19646000000E-01 G 1 1.00 4.3553351000 0.10314300000E-01 G 1 1.00 1.6264978000 0.24990000000E-02 G 1 1.00 0.60846410000 0.71720000000E-03 G 1 1.00 0.22775440000 0.10140000000E-03 H 2 1.00 2.4829995000 -0.12690000000E-03 0.55920270000 0.10847000000E-02 H 1 1.00 0.12647880000 0.95000000000E-04 I 4 1.00 41.469291200 0.16271000000E-01 16.496583700 0.28341600000E-01 6.6215340000 0.18526300000E-01 2.6722582000 0.49188000000E-02 I 1 1.00 1.0804039000 0.59710000000E-03 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Dy 0 S 5 1.00 9235.5767762 0.23311200000 4339.7400172 0.81657400000E-01 2039.2168104 0.47757530000 971.93200590 0.34478240000 469.53009750 0.34849590000 S 1 1.00 229.72811380 -0.21837120000 S 1 1.00 113.74761210 0.95865040000 S 1 1.00 56.949354100 -3.1267157000 S 1 1.00 28.805928800 10.604116500 S 1 1.00 14.707459300 -31.387903000 S 1 1.00 7.5728781000 27.503178500 S 1 1.00 3.9286764000 6.8586207000 S 1 1.00 2.0515333000 0.72796100000E-01 S 1 1.00 1.0772947000 2.9974680000 S 1 1.00 0.56830780000 0.55526810000 S 1 1.00 0.30087720000 -0.62494800000E-01 S 1 1.00 0.15970190000 0.11076070000 S 1 1.00 0.84898800000E-01 0.60113600000E-01 P 1 1.00 5.8480296000 0.23901000000E-01 P 1 1.00 2.8084222000 -0.41047000000E-01 P 1 1.00 1.3557746000 0.10049000000E-02 P 1 1.00 0.65718570000 0.72159400000E-01 P 1 1.00 0.31949310000 -0.56638800000E-01 P 1 1.00 0.15559670000 0.27649800000E-01 P 1 1.00 0.75821900000E-01 0.53370000000E-02 D 1 1.00 49.393543200 -0.60607000000E-02 D 1 1.00 14.121822200 0.66043300000E-01 D 1 1.00 4.4312132000 0.10302660000 D 1 1.00 1.5045636000 0.24076000000E-02 D 1 1.00 0.54266850000 -0.12240000000E-02 D 1 1.00 0.20332770000 -0.37718000000E-02 F 1 1.00 15.305216300 -0.92972000000E-02 F 1 1.00 3.2263754000 0.10522600000E-01 F 1 1.00 1.4333002000 -0.22829400000E-01 F 1 1.00 0.56997720000 0.30657000000E-02 F 1 1.00 0.22903510000 0.10256000000E-01 F 1 1.00 0.92356100000E-01 0.22420000000E-03 G 2 1.00 26.888709400 0.35693500000E-01 10.299650600 0.53113900000E-01 G 1 1.00 3.9694162000 0.25427600000E-01 G 1 1.00 1.5365077000 0.33732000000E-02 G 1 1.00 0.59633360000 -0.67640000000E-03 G 1 1.00 0.23164690000 -0.32140000000E-03 H 2 1.00 1.4557067000 -0.23710000000E-03 0.61882100000 0.17200000000E-04 H 1 1.00 0.26387340000 -0.23400000000E-04 I 4 1.00 50.508511800 -0.13456900000E-01 21.116495200 -0.27980900000E-01 8.9224274000 -0.22479600000E-01 3.7942869000 -0.82445000000E-02 I 1 1.00 1.6169997000 -0.11315000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ho 0 S 5 1.00 4316.6228160 0.69457500000E-01 2046.3622698 -0.58786200000E-01 983.11198940 0.13659590000 478.30296760 -0.75820200000E-01 235.48745290 -0.45032500000E-01 S 1 1.00 117.23840670 0.69519470000 S 1 1.00 58.975357600 -2.7137043000 S 1 1.00 29.951578600 9.2819756000 S 1 1.00 15.344638900 -29.557793900 S 1 1.00 7.9233888000 26.220291400 S 1 1.00 4.1200553000 8.3677591000 S 1 1.00 2.1554859000 0.24591410000 S 1 1.00 1.1335544000 2.8666832000 S 1 1.00 0.59867800000 0.81092040000 S 1 1.00 0.31724270000 0.87906000000E-02 S 1 1.00 0.16851040000 0.18857900000E-01 S 1 1.00 0.89636500000E-01 0.56796400000E-01 S 1 1.00 0.47703600000E-01 0.30315000000E-02 P 1 1.00 7.5034471000 -0.46059000000E-02 P 1 1.00 3.4435161000 -0.36439000000E-02 P 1 1.00 1.5806398000 -0.31971400000E-01 P 1 1.00 0.72566030000 0.58747300000E-01 P 1 1.00 0.33318360000 -0.13202500000E-01 P 1 1.00 0.15299020000 0.10018000000E-01 P 1 1.00 0.70251200000E-01 0.39110000000E-02 D 1 1.00 18.265016300 0.19272000000E-02 D 1 1.00 6.6772619000 -0.69241000000E-02 D 1 1.00 2.4739351000 0.53348000000E-02 D 1 1.00 0.92630220000 -0.56961000000E-02 D 1 1.00 0.34947360000 0.39410000000E-03 D 1 1.00 0.13245440000 0.48010000000E-02 F 1 1.00 27.847119700 -0.15361000000E-02 F 1 1.00 10.015869900 -0.44122000000E-02 F 1 1.00 3.6391241000 0.66782000000E-02 F 1 1.00 1.3319112000 -0.10620000000E-01 F 1 1.00 0.48962880000 0.85190000000E-03 F 1 1.00 0.18025960000 0.29810000000E-02 G 2 1.00 20.053895600 0.21823000000E-02 6.1937555000 0.15328000000E-02 G 1 1.00 1.9304797000 0.20990000000E-03 G 1 1.00 0.60565350000 0.20000000000E-05 G 1 1.00 0.19076600000 -0.77000000000E-05 G 1 1.00 0.60166100000E-01 0.50000000000E-06 H 2 1.00 15.206797100 -0.13246000000E-02 2.6069892000 0.63620000000E-03 H 1 1.00 0.78280880000 -0.11680000000E-03 I 4 1.00 50.367133800 0.28092200000E-01 19.897028900 0.52847600000E-01 8.1859015000 0.36640300000E-01 3.4726594000 0.11837000000E-01 I 1 1.00 1.4161078000 0.24474000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Er 0 S 5 1.00 65120.595732 -0.68812000000E-02 16280.148933 0.22722700000E-01 4070.0372333 -0.22375800000E-01 2035.0186166 0.59792500000E-01 508.75465420 -0.28966700000E-01 S 1 1.00 254.37732710 -0.23542600000E-01 S 1 1.00 127.18866350 0.50034080000 S 1 1.00 63.594331800 -2.1772637000 S 1 1.00 31.797165900 7.3681437000 S 1 1.00 15.898582900 -27.145678200 S 1 1.00 7.9492915000 27.695049400 S 1 1.00 3.9746457000 6.8333072000 S 1 1.00 1.9873229000 1.2107249000 S 1 1.00 0.99366140000 2.8094910000 S 1 1.00 0.49683070000 0.36236880000 S 1 1.00 0.24841540000 -0.22516200000E-01 S 1 1.00 0.12420770000 0.69848300000E-01 S 1 1.00 0.62103800000E-01 0.17431600000E-01 P 1 1.00 5.7978481000 -0.37755000000E-02 P 1 1.00 2.8360814000 -0.10063300000E-01 P 1 1.00 1.3932361000 -0.20988300000E-01 P 1 1.00 0.68671800000 0.59278500000E-01 P 1 1.00 0.33928850000 -0.21800400000E-01 P 1 1.00 0.16787390000 0.11351800000E-01 P 1 1.00 0.83100800000E-01 0.73977000000E-02 D 1 1.00 57.315708400 0.97410000000E-02 D 1 1.00 15.881391000 -0.66581400000E-01 D 1 1.00 5.3243043000 -0.10341930000 D 1 1.00 1.6577261000 -0.12640400000E-01 D 1 1.00 0.51762120000 -0.61923000000E-02 D 1 1.00 0.15572650000 0.62887000000E-02 F 1 1.00 13.046075700 -0.55652000000E-02 F 1 1.00 4.0802233000 0.56247000000E-02 F 1 1.00 1.3095376000 -0.98859000000E-02 F 1 1.00 0.42830690000 0.24556000000E-02 F 1 1.00 0.14170630000 0.18702000000E-02 F 1 1.00 0.47065400000E-01 -0.19910000000E-03 G 2 1.00 28.074937300 -0.28623900000E-01 10.614040400 -0.39038700000E-01 G 1 1.00 4.0212302000 -0.17201000000E-01 G 1 1.00 1.5257830000 -0.31300000000E-02 G 1 1.00 0.57945600000 -0.28870000000E-03 G 1 1.00 0.22013020000 -0.62000000000E-05 H 2 1.00 12.842544600 0.95870000000E-03 3.0515338000 -0.57370000000E-03 H 1 1.00 0.73315610000 0.22830000000E-03 I 4 1.00 50.507743600 -0.21060800000E-01 20.441406700 -0.39397800000E-01 8.5155137000 -0.26550600000E-01 3.6025370000 -0.85598000000E-02 I 1 1.00 1.4063385000 -0.14110000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tm 0 S 5 1.00 4911.4937024 0.42243100000E-01 2305.9139557 -0.74089600000E-01 1098.1798015 0.11709190000 530.13424830 -0.12897620000 259.20729640 0.74921000000E-02 S 1 1.00 128.26568740 0.58556160000 S 1 1.00 64.182286200 -2.3688518000 S 1 1.00 32.448000200 7.3891475000 S 1 1.00 16.559347300 -27.336075400 S 1 1.00 8.5228354000 26.765408800 S 1 1.00 4.4198056000 9.1667484000 S 1 1.00 2.3071907000 0.66367680000 S 1 1.00 1.2111548000 3.0678144000 S 1 1.00 0.63873250000 0.82488640000 S 1 1.00 0.33806710000 0.37231500000E-01 S 1 1.00 0.17939390000 0.96460000000E-03 S 1 1.00 0.95342500000E-01 0.62297000000E-01 S 1 1.00 0.50697900000E-01 0.38459000000E-02 P 1 1.00 10.438215500 -0.36969000000E-02 P 1 1.00 4.3005411000 -0.49870000000E-02 P 1 1.00 1.7964835000 -0.26777400000E-01 P 1 1.00 0.75866610000 0.51495100000E-01 P 1 1.00 0.32291370000 -0.15843800000E-01 P 1 1.00 0.13809570000 0.18565300000E-01 P 1 1.00 0.59151000000E-01 0.20238000000E-02 D 1 1.00 20.843902700 0.29520000000E-02 D 1 1.00 7.1673230000 -0.37925000000E-02 D 1 1.00 2.5309933000 0.71367000000E-02 D 1 1.00 0.91291560000 -0.59122000000E-02 D 1 1.00 0.33440070000 0.10554000000E-02 D 1 1.00 0.12364370000 0.33700000000E-02 F 1 1.00 50.938070500 0.23530000000E-03 F 1 1.00 14.916764000 -0.50073000000E-02 F 1 1.00 4.4153459000 0.51648000000E-02 F 1 1.00 1.3170821000 -0.90140000000E-02 F 1 1.00 0.39471920000 0.19996000000E-02 F 1 1.00 0.11847910000 0.70250000000E-03 G 2 1.00 30.377446800 -0.41003500000E-01 11.615697000 -0.56055200000E-01 G 1 1.00 4.4460171000 -0.25218700000E-01 G 1 1.00 1.7029650000 -0.43377000000E-02 G 1 1.00 0.65256780000 -0.25704000000E-02 G 1 1.00 0.25009640000 0.21260000000E-03 H 2 1.00 1.6575679000 -0.48140000000E-03 0.66804590000 0.43750000000E-03 H 1 1.00 0.26990700000 -0.33370000000E-03 I 4 1.00 59.116060400 -0.30510700000E-01 24.568828400 -0.65954100000E-01 10.313355700 -0.51471900000E-01 4.3555042000 -0.17667200000E-01 I 1 1.00 1.8431246000 -0.33695000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Yb 0 S 5 1.00 4991.9400553 0.48226500000E-01 2356.2469336 -0.11211530000 1127.6960751 0.16947700000 546.85393610 -0.22566450000 268.49318280 0.13060160000 S 1 1.00 133.36421400 0.36726090000 S 1 1.00 66.963519300 -2.1296792000 S 1 1.00 33.959931700 6.6418788000 S 1 1.00 17.380014200 -26.214656100 S 1 1.00 8.9681471000 26.622942400 S 1 1.00 4.6615379000 9.8341640000 S 1 1.00 2.4385144000 0.92904280000 S 1 1.00 1.2825634000 3.1984374000 S 1 1.00 0.67759570000 0.92420300000 S 1 1.00 0.35923290000 0.31552200000E-01 S 1 1.00 0.19092640000 -0.23974000000E-02 S 1 1.00 0.10162670000 0.72424400000E-01 S 1 1.00 0.54121100000E-01 0.54346000000E-02 P 1 1.00 7.8788244000 -0.68665000000E-02 P 1 1.00 3.5921963000 -0.48690000000E-02 P 1 1.00 1.6442492000 -0.24708200000E-01 P 1 1.00 0.75493410000 0.54535100000E-01 P 1 1.00 0.34738070000 -0.16932300000E-01 P 1 1.00 0.16005770000 0.90075000000E-02 P 1 1.00 0.73780000000E-01 0.45614000000E-02 D 1 1.00 15.406968500 0.28581000000E-02 D 1 1.00 5.9343197000 -0.49625000000E-02 D 1 1.00 2.2910637000 0.98722000000E-02 D 1 1.00 0.88611990000 -0.90055000000E-02 D 1 1.00 0.34317240000 0.22809000000E-02 D 1 1.00 0.13300600000 0.75549000000E-02 F 1 1.00 21.885641300 -0.40962000000E-02 F 1 1.00 8.3719928000 0.34080000000E-03 F 1 1.00 3.2101703000 0.30153000000E-02 F 1 1.00 1.2330034000 -0.86904000000E-02 F 1 1.00 0.47407080000 0.22034000000E-02 F 1 1.00 0.18233490000 0.29472000000E-02 G 2 1.00 64.201460100 -0.25310000000E-03 18.425414100 -0.17340000000E-03 G 1 1.00 5.3702351000 0.20470000000E-03 G 1 1.00 1.5827847000 -0.39360000000E-03 G 1 1.00 0.46966490000 -0.18952000000E-02 G 1 1.00 0.13968120000 -0.30720000000E-03 H 2 1.00 9.8648260000 0.55220000000E-03 2.5610769000 -0.50640000000E-03 H 1 1.00 0.66709410000 0.31460000000E-03 I 4 1.00 32.4590705000 -0.55575000000E-03 8.4590705000 -0.34314000000E-03 2.6503623000 -0.38100000000E-04 0.83500800000 -0.27200000000E-05 I 1 1.00 0.26395150000 -0.12890000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Lu 0 S 5 1.00 5345.7114250 0.41352700000E-01 2513.6773108 -0.12879690000 1199.0752006 0.19090520000 579.82400060 -0.27397660000 284.00393820 0.20710910000 S 1 1.00 140.79343580 0.25276100000 S 1 1.00 70.584314000 -2.3939402000 S 1 1.00 35.754162700 6.6557718000 S 1 1.00 18.283116100 -26.144414100 S 1 1.00 9.4293134000 27.482870900 S 1 1.00 4.9001190000 10.102905400 S 1 1.00 2.5633664000 1.0092843000 S 1 1.00 1.3485423000 3.6141895000 S 1 1.00 0.71274330000 0.73919970000 S 1 1.00 0.37807260000 -0.16889000000E-02 S 1 1.00 0.20106880000 0.70653500000E-01 S 1 1.00 0.10710070000 0.84549600000E-01 S 1 1.00 0.57077600000E-01 0.50247000000E-02 P 1 1.00 7.7745792000 0.30184300000E-01 P 1 1.00 3.5270862000 -0.54389200000E-01 P 1 1.00 1.6154573000 0.20347700000E-01 P 1 1.00 0.74545690000 0.61996100000E-01 P 1 1.00 0.34584730000 -0.55546800000E-01 P 1 1.00 0.16097300000 0.39756800000E-01 P 1 1.00 0.75005300000E-01 0.58512000000E-02 D 1 1.00 12.535946200 0.19335000000E-01 D 1 1.00 5.5159418000 -0.21323500000E-01 D 1 1.00 2.4553356000 0.17292500000E-01 D 1 1.00 1.1029450000 0.39995000000E-02 D 1 1.00 0.49870270000 -0.12769000000E-02 D 1 1.00 0.22638390000 -0.56286000000E-02 F 1 1.00 14.378372000 -0.10030700000E-01 F 1 1.00 4.7844447000 0.11032000000E-01 F 1 1.00 1.6549282000 -0.19621000000E-01 F 1 1.00 0.58905690000 0.48435000000E-02 F 1 1.00 0.21338700000 0.48419000000E-02 F 1 1.00 0.77759400000E-01 -0.21460000000E-03 G 2 1.00 45.508720500 -0.26952000000E-02 15.334042400 -0.24025000000E-02 G 1 1.00 5.2821986000 0.15619000000E-02 G 1 1.00 1.8490952000 -0.23496000000E-02 G 1 1.00 0.65365760000 -0.66906000000E-02 G 1 1.00 0.23182810000 -0.94270000000E-03 H 2 1.00 18.321531200 0.14469000000E-02 3.7077804000 -0.65190000000E-03 H 1 1.00 0.75490660000 0.70410000000E-03 I 4 1.00 63.504086000 -0.15100000000E-04 14.658894900 -0.28200000000E-04 3.4455173000 -0.72000000000E-05 0.81882090000 0.14850000000E-03 I 1 1.00 0.19531200000 0.38300000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** libint-2.3.0-beta.3/lib/basis/def2-tzvp-jk.g94000066400000000000000000006527241303576675600205300ustar00rootroot00000000000000def2-TZVP JK-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 22.0683430000 0.0530339860 4.3905712000 0.3946522022 1.0540787000 0.9172987712 S 1 1.00 0.2717874000 1.0000000000 P 1 1.00 1.8529979000 1.0000000000 P 1 1.00 0.3881034000 1.0000000000 D 1 1.00 2.5579933000 1.0000000000 D 1 1.00 0.3292649000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** He 0 S 1 1.00 66.205029000 0.53033986000E-01 S 1 1.00 13.171713600 0.39465220220 S 1 1.00 3.1622361000 0.91729877120 S 1 1.00 0.81536220000 1.0000000000 P 1 1.00 9.6128819820 1.0000000000 P 1 1.00 3.2042939700 1.0000000000 P 1 1.00 1.1643102000 1.0000000000 D 1 1.00 7.6739799000 1.0000000000 D 1 1.00 0.98779470000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Li 0 S 4 1.00 188.56998650 0.59285056600E-01 57.062030900 0.18260726540 19.061045700 0.49617981420 6.9971625000 0.73513933910 S 1 1.00 2.8033030000 0.42013761170 S 1 1.00 1.2138450000 1.0000000000 S 1 1.00 0.56084720000 1.0000000000 S 1 1.00 0.27217160000 1.0000000000 S 1 1.00 0.13619220000 1.0000000000 S 1 1.00 0.68863800000E-01 1.0000000000 P 3 1.00 9.0816823000 0.31000416350 3.4212207000 0.56098701260 1.4152012000 0.65679012740 P 1 1.00 0.63373280000 0.39114812890 P 1 1.00 0.30157170000 -0.69432414300E-01 P 1 1.00 0.14911410000 1.0000000000 P 1 1.00 0.74703300000E-01 1.0000000000 D 2 1.00 1.3650595000 0.64326056650 0.67666500000 0.66866171520 D 1 1.00 0.33881780000 -0.21562669730 D 1 1.00 0.17022570000 0.25229505830 F 1 1.00 0.60590120000 1.0000000000 F 1 1.00 0.17311460000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Be 0 S 4 1.00 145.42535500 0.17030048260 43.759339000 0.40797801530 14.810954000 0.76631120560 5.6210223000 0.46617466770 S 1 1.00 2.3772683000 1.0000000000 S 1 1.00 1.1092020000 1.0000000000 S 1 1.00 0.56272400000 1.0000000000 S 1 1.00 0.30447050000 1.0000000000 S 1 1.00 0.17158580000 1.0000000000 S 1 1.00 0.98056500000E-01 1.0000000000 P 3 1.00 13.964325300 0.41683978250 4.5963247000 0.70594351900 1.7195766000 0.57261535410 P 1 1.00 0.71982320000 1.0000000000 P 1 1.00 0.32928900000 1.0000000000 P 1 1.00 0.15951950000 1.0000000000 P 1 1.00 0.78826500000E-01 1.0000000000 D 2 1.00 2.4566484000 0.13079692550 0.85308120000 0.99140918110 D 1 1.00 0.29624180000 1.0000000000 D 1 1.00 0.10287390000 1.0000000000 F 1 1.00 0.70900800000 1.0000000000 F 1 1.00 0.20257371400 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** B 0 S 5 1.00 305.05125940 0.16485872290 137.90047530 0.74718397200E-01 65.111853000 0.45079426670 32.045079900 0.46218536590 16.399255900 0.65143990500 S 1 1.00 8.7025338000 0.32346473130 S 1 1.00 4.7737916000 0.14630309960 S 1 1.00 2.6974657000 1.0000000000 S 1 1.00 1.5640429000 1.0000000000 S 1 1.00 0.92667010000 1.0000000000 S 1 1.00 0.55852530000 1.0000000000 S 1 1.00 0.34084340000 1.0000000000 S 1 1.00 0.20957330000 1.0000000000 S 1 1.00 0.12918500000 1.0000000000 P 3 1.00 94.469984000 0.56061232800E-01 36.819812900 0.15102085150 15.710121000 0.45838198630 P 1 1.00 6.7457081000 0.71426911270 P 1 1.00 3.1084655000 0.50374143160 P 1 1.00 1.4682066000 1.0000000000 P 1 1.00 0.71301790000 1.0000000000 P 1 1.00 0.35338400000 1.0000000000 P 1 1.00 0.17732940000 1.0000000000 P 1 1.00 0.90249900000E-01 1.0000000000 D 2 1.00 5.3664080000 0.41332265050 2.0479009000 0.91058464000 D 1 1.00 0.87436970000 1.0000000000 D 1 1.00 0.40794330000 1.0000000000 D 1 1.00 0.20154400000 1.0000000000 D 1 1.00 0.10156760000 1.0000000000 F 2 1.00 1.5043374000 0.30916402260 0.59487180000 0.62216429740 G 1 1.00 0.87665570000 0.71925600040 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** C 0 S 5 1.00 384.44382410 0.18257867580 167.56266310 0.11970433650 76.619620300 0.51617376790 36.679529300 0.53561565140 18.338091700 0.60189974570 S 1 1.00 9.5470634000 0.19165883840 S 1 1.00 5.1584143000 1.0000000000 S 1 1.00 2.8816701000 1.0000000000 S 1 1.00 1.6573522000 1.0000000000 S 1 1.00 0.97681020000 1.0000000000 S 1 1.00 0.58702000000 1.0000000000 S 1 1.00 0.35779270000 1.0000000000 S 1 1.00 0.21995500000 1.0000000000 S 1 1.00 0.13560770000 1.0000000000 P 3 1.00 62.067956100 0.25747330090 20.012750700 0.58566021840 10.205359400 0.51756621670 P 1 1.00 5.6367045000 0.56818555000 P 1 1.00 2.8744918000 1.0000000000 P 1 1.00 1.4513791000 1.0000000000 P 1 1.00 0.73283270000 1.0000000000 P 1 1.00 0.37002560000 1.0000000000 P 1 1.00 0.18683600000 1.0000000000 P 1 1.00 0.95282100000E-01 1.0000000000 D 2 1.00 11.282005700 0.13434185260 4.3789486000 0.41999086490 D 1 1.00 1.7517699000 0.89752991040 D 1 1.00 0.71648520000 1.0000000000 D 1 1.00 0.29704020000 1.0000000000 D 1 1.00 0.12370870000 1.0000000000 F 2 1.00 1.8786227000 0.62371094050 0.68603580000 0.78165507910 G 1 1.00 1.1430602000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** N 0 S 5 1.00 502.86084920 0.17948662110 209.96500460 0.16394914980 92.434008900 0.55297971800 42.817583500 0.58582103980 20.817615400 0.53192624460 S 1 1.00 10.591289400 0.94798946400E-01 S 1 1.00 5.6186543000 1.0000000000 S 1 1.00 3.0952689000 1.0000000000 S 1 1.00 1.7624885000 1.0000000000 S 1 1.00 1.0319737000 1.0000000000 S 1 1.00 0.61783520000 1.0000000000 S 1 1.00 0.37593430000 1.0000000000 S 1 1.00 0.23100830000 1.0000000000 S 1 1.00 0.14242240000 1.0000000000 P 3 1.00 44.607497200 0.51530130010 22.523067100 0.19383347500 11.372330300 0.81042183410 P 1 1.00 5.7421344000 0.20027382490 P 1 1.00 2.8993384000 1.0000000000 P 1 1.00 1.4639486000 1.0000000000 P 1 1.00 0.73918610000 1.0000000000 P 1 1.00 0.37323510000 1.0000000000 P 1 1.00 0.18845670000 1.0000000000 P 1 1.00 0.95157100000E-01 1.0000000000 D 3 1.00 46.844040600 0.39944270800E-01 14.882456100 0.27216475910 5.3437066000 0.96142123920 D 1 1.00 2.1154199000 1.0000000000 D 1 1.00 0.89232180000 1.0000000000 D 1 1.00 0.38480430000 1.0000000000 F 1 1.00 2.4229788000 0.69222939090 F 1 1.00 0.83354410000 0.72167753900 G 1 1.00 1.4586791000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** O 0 S 5 1.00 625.28298110 0.18479249890 253.93274180 0.19224605780 109.04929550 0.59372043000 49.423005600 0.60593463970 23.580521100 0.45741933600 S 1 1.00 11.807759100 1.0000000000 S 1 1.00 6.1827814000 1.0000000000 S 1 1.00 3.3709061000 1.0000000000 S 1 1.00 1.9042805000 1.0000000000 S 1 1.00 1.1085447000 1.0000000000 S 1 1.00 0.66098860000 1.0000000000 S 1 1.00 0.40108140000 1.0000000000 S 1 1.00 0.24597690000 1.0000000000 S 1 1.00 0.15139390000 1.0000000000 P 3 1.00 77.687483800 0.39010104350 22.415388400 0.83793482660 9.8906463000 0.38168888150 P 1 1.00 5.4848863000 1.0000000000 P 1 1.00 2.9732983000 1.0000000000 P 1 1.00 1.4735260000 1.0000000000 P 1 1.00 0.73603410000 1.0000000000 P 1 1.00 0.36974140000 1.0000000000 P 1 1.00 0.18637210000 1.0000000000 P 1 1.00 0.94990600000E-01 1.0000000000 D 3 1.00 37.707107400 0.77860015600E-01 14.775254300 0.31355206270 5.8470900000 0.94637356360 D 1 1.00 2.3304365000 1.0000000000 D 1 1.00 0.93282670000 1.0000000000 D 1 1.00 0.37392850000 1.0000000000 F 1 1.00 3.0293422000 0.76154791140 F 1 1.00 0.92484900000 0.64810861640 G 1 1.00 1.6934809000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** F 0 S 5 1.00 858.40986550 0.15724526030 329.08541150 0.22410411410 134.26832490 0.59862046130 58.197052700 0.64592399510 26.732570500 0.38663550020 S 1 1.00 12.973304700 1.0000000000 S 1 1.00 6.6262885000 1.0000000000 S 1 1.00 3.5457034000 1.0000000000 S 1 1.00 1.9769882000 1.0000000000 S 1 1.00 1.1415471000 1.0000000000 S 1 1.00 0.67791470000 1.0000000000 S 1 1.00 0.41094040000 1.0000000000 S 1 1.00 0.25224670000 1.0000000000 S 1 1.00 0.15548980000 1.0000000000 P 3 1.00 146.43308040 0.23153859350 49.907475200 0.45919101790 24.555015800 0.70668711020 P 1 1.00 10.579579200 0.48592881900 P 1 1.00 5.4280075000 1.0000000000 P 1 1.00 2.9079399000 1.0000000000 P 1 1.00 1.4550833000 1.0000000000 P 1 1.00 0.73152390000 1.0000000000 P 1 1.00 0.36880500000 1.0000000000 P 1 1.00 0.18611230000 1.0000000000 D 3 1.00 42.931821000 0.94532677800E-01 16.655135500 0.36468605240 6.4612572000 0.92631941360 D 1 1.00 2.5066049000 1.0000000000 D 1 1.00 0.97242190000 1.0000000000 D 1 1.00 0.37724510000 1.0000000000 F 1 1.00 3.4749889000 0.70247694460 F 1 1.00 1.2194812000 0.71170650010 G 1 1.00 2.0459091000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ne 0 S 5 1.00 1073.0123319 0.15724526030 411.35676437 0.22410411410 167.83540612 0.59862046130 72.746315875 0.64592399510 33.415713125 0.38663550020 S 1 1.00 16.216630875 1.0000000000 S 1 1.00 8.2828606250 1.0000000000 S 1 1.00 4.4321292500 1.0000000000 S 1 1.00 2.4712352500 1.0000000000 S 1 1.00 1.4269338750 1.0000000000 S 1 1.00 0.84739337500 1.0000000000 S 1 1.00 0.51367550000 1.0000000000 S 1 1.00 0.31530837500 1.0000000000 S 1 1.00 0.19436225000 1.0000000000 P 3 1.00 183.04135050 0.23153859350 62.384344000 0.45919101790 30.693769750 0.70668711020 P 1 1.00 13.224474000 0.48592881900 P 1 1.00 6.7850093750 1.0000000000 P 1 1.00 3.6349248750 1.0000000000 P 1 1.00 1.8188541250 1.0000000000 P 1 1.00 0.91440487500 1.0000000000 P 1 1.00 0.46100625000 1.0000000000 P 1 1.00 0.23264037500 1.0000000000 D 3 1.00 53.664776250 0.94532677800E-01 20.818919375 0.36468605240 8.0765715000 0.92631941360 D 1 1.00 3.1332561250 1.0000000000 D 1 1.00 1.2155273750 1.0000000000 D 1 1.00 0.47155637500 1.0000000000 F 1 1.00 4.3437361250 0.70247694460 F 1 1.00 1.5243515000 0.71170650010 G 1 1.00 2.5573863750 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Na 0 S 4 1.00 1671.8975852 0.11032403560 586.06975390 0.23139911840 218.34260520 0.59716976460 86.366033900 0.76004692450 S 1 1.00 36.219384800 1.0000000000 S 1 1.00 16.073013700 1.0000000000 S 1 1.00 7.5289891000 1.0000000000 S 1 1.00 3.7112547000 1.0000000000 S 1 1.00 1.9179111000 1.0000000000 S 1 1.00 1.0345305000 1.0000000000 S 1 1.00 0.57949570000 1.0000000000 S 1 1.00 0.33515430000 1.0000000000 S 1 1.00 0.19886430000 1.0000000000 S 1 1.00 0.12022300000 1.0000000000 S 1 1.00 0.73512900000E-01 1.0000000000 S 1 1.00 0.45123200000E-01 1.0000000000 P 4 1.00 349.75213850 0.92141663300E-01 136.72780630 0.26853372740 55.817015700 0.66812480140 23.726257200 0.68775635280 P 1 1.00 10.466263900 1.0000000000 P 1 1.00 4.7731711000 1.0000000000 P 1 1.00 2.2409850000 1.0000000000 P 1 1.00 1.0781356000 1.0000000000 P 1 1.00 0.52885540000 1.0000000000 P 1 1.00 0.26310130000 1.0000000000 P 1 1.00 0.13201540000 1.0000000000 P 1 1.00 0.66431100000E-01 1.0000000000 D 3 1.00 83.715935800 0.53289694100E-01 33.253314200 0.21338229650 13.842977800 0.60532532480 D 1 1.00 6.0067198000 0.76498984000 D 1 1.00 2.6999775000 1.0000000000 D 1 1.00 1.2484740000 1.0000000000 D 1 1.00 0.58938660000 1.0000000000 D 1 1.00 0.28178180000 1.0000000000 D 1 1.00 0.13529180000 1.0000000000 F 1 1.00 15.819398000 1.0000000000 F 1 1.00 5.2731318000 1.0000000000 F 1 1.00 1.7577169000 1.0000000000 F 1 1.00 0.58590333000 1.0000000000 G 1 1.00 3.6058159000 0.70713457060 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mg 0 S 4 1.00 2128.2495853 0.10643319350 807.93042050 0.16789291360 323.75323140 0.47543676830 136.77209260 0.69573362020 S 1 1.00 60.815703600 0.50039839520 S 1 1.00 28.404042900 1.0000000000 S 1 1.00 13.899707300 1.0000000000 S 1 1.00 7.1055414000 1.0000000000 S 1 1.00 3.7812917000 1.0000000000 S 1 1.00 2.0863957000 1.0000000000 S 1 1.00 1.1882511000 1.0000000000 S 1 1.00 0.69503590000 1.0000000000 S 1 1.00 0.41527650000 1.0000000000 S 1 1.00 0.25199010000 1.0000000000 S 1 1.00 0.15435110000 1.0000000000 S 1 1.00 0.94842800000E-01 1.0000000000 P 4 1.00 396.48152620 0.98933060200E-01 152.10945080 0.29527730960 61.142601000 0.71625501420 25.673860200 0.62450165300 P 1 1.00 11.222347800 1.0000000000 P 1 1.00 5.0860890000 1.0000000000 P 1 1.00 2.3792166000 1.0000000000 P 1 1.00 1.1430544000 1.0000000000 P 1 1.00 0.56095400000 1.0000000000 P 1 1.00 0.27957660000 1.0000000000 P 1 1.00 0.14065420000 1.0000000000 P 1 1.00 0.70986000000E-01 1.0000000000 D 3 1.00 101.57104280 0.86280837800E-01 42.395909800 0.31056467310 18.064561800 0.94662833300 D 1 1.00 7.8352029000 1.0000000000 D 1 1.00 3.4489951000 1.0000000000 D 1 1.00 1.5360109000 1.0000000000 D 1 1.00 0.68983670000 1.0000000000 D 1 1.00 0.31138900000 1.0000000000 D 1 1.00 0.14079840000 1.0000000000 F 1 1.00 13.370833500 1.0000000000 F 1 1.00 4.4569445400 1.0000000000 F 1 1.00 1.4856481000 1.0000000000 F 1 1.00 0.49521606000 1.0000000000 G 1 1.00 2.6887766000 0.82161405810 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Al 0 S 4 1.00 3311.4623116 0.89400873700E-01 818.81200300 0.27791074450 329.32328000 0.46314060040 148.01818310 0.70473389670 S 1 1.00 67.356956500 0.45124718400 S 1 1.00 30.711506400 1.0000000000 S 1 1.00 14.851531900 1.0000000000 S 1 1.00 7.5180147000 1.0000000000 S 1 1.00 3.9696099000 1.0000000000 S 1 1.00 2.1772745000 1.0000000000 S 1 1.00 1.2347125000 1.0000000000 S 1 1.00 0.72018170000 1.0000000000 S 1 1.00 0.42960500000 1.0000000000 S 1 1.00 0.26049410000 1.0000000000 S 1 1.00 0.16112590000 1.0000000000 S 1 1.00 0.10049820000 1.0000000000 P 2 1.00 440.45362800 0.12856231490 166.42160060 0.38949937390 P 1 1.00 66.033351800 0.91200985130 P 1 1.00 27.431395800 1.0000000000 P 1 1.00 11.888083200 1.0000000000 P 1 1.00 5.3525289000 1.0000000000 P 1 1.00 2.4920135000 1.0000000000 P 1 1.00 1.1934791000 1.0000000000 P 1 1.00 0.58461600000 1.0000000000 P 1 1.00 0.29111070000 1.0000000000 P 1 1.00 0.14641360000 1.0000000000 P 1 1.00 0.73885600000E-01 1.0000000000 D 2 1.00 100.72805830 0.91954745200E-01 38.055996000 0.39496875060 D 1 1.00 15.275436000 0.91408096520 D 1 1.00 6.4821533000 1.0000000000 D 1 1.00 2.8906045000 1.0000000000 D 1 1.00 1.3449804000 1.0000000000 D 1 1.00 0.64768250000 1.0000000000 D 1 1.00 0.31988040000 1.0000000000 D 1 1.00 0.16044870000 1.0000000000 D 1 1.00 0.80900100000E-01 1.0000000000 F 1 1.00 2.9655902000 0.91037479090 F 1 1.00 0.72215180000 0.41378465430 F 1 1.00 0.36857160000 1.0000000000 F 1 1.00 0.95697000000E-01 1.0000000000 G 1 1.00 0.57653060000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Si 0 S 4 1.00 2858.3388830 0.11468039050 1053.2201584 0.20561140910 410.83907790 0.55701966650 169.46032480 0.79643044120 S 1 1.00 73.795659900 1.0000000000 S 1 1.00 33.860090900 1.0000000000 S 1 1.00 16.328761300 1.0000000000 S 1 1.00 8.2510141000 1.0000000000 S 1 1.00 4.3529745000 1.0000000000 S 1 1.00 2.3876618000 1.0000000000 S 1 1.00 1.3551863000 1.0000000000 S 1 1.00 0.79169050000 1.0000000000 S 1 1.00 0.47327530000 1.0000000000 S 1 1.00 0.28771350000 1.0000000000 S 1 1.00 0.17670100000 1.0000000000 S 1 1.00 0.10889430000 1.0000000000 P 2 1.00 472.10027120 0.13853983480 178.62507500 0.40607980570 P 1 1.00 70.958635200 0.90327509960 P 1 1.00 29.506044000 1.0000000000 P 1 1.00 12.797091600 1.0000000000 P 1 1.00 5.7652107000 1.0000000000 P 1 1.00 2.6852880000 1.0000000000 P 1 1.00 1.2864019000 1.0000000000 P 1 1.00 0.63023470000 1.0000000000 P 1 1.00 0.31384940000 1.0000000000 P 1 1.00 0.15785290000 1.0000000000 P 1 1.00 0.79658200000E-01 1.0000000000 D 2 1.00 110.86571220 0.23711945870 41.883451300 0.97148050020 D 1 1.00 16.815337900 1.0000000000 D 1 1.00 7.1390557000 1.0000000000 D 1 1.00 3.1858809000 1.0000000000 D 1 1.00 1.4837982000 1.0000000000 D 1 1.00 0.71535550000 1.0000000000 D 1 1.00 0.35376180000 1.0000000000 D 1 1.00 0.17768980000 1.0000000000 D 1 1.00 0.89720500000E-01 1.0000000000 F 1 1.00 4.3695835000 0.90767291310 F 1 1.00 1.1183819000 0.41967830880 F 1 1.00 0.53867770000 1.0000000000 F 1 1.00 0.16592400000 1.0000000000 G 1 1.00 0.68448660000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** P 0 S 4 1.00 3184.8068027 0.12778276150 1332.8502381 0.12766335210 583.66215710 0.43878733100 267.05269600 0.61737949570 S 1 1.00 127.44821630 0.62744073090 S 1 1.00 63.311409700 1.0000000000 S 1 1.00 32.659417300 1.0000000000 S 1 1.00 17.447440200 1.0000000000 S 1 1.00 9.6232184000 1.0000000000 S 1 1.00 5.4612796000 1.0000000000 S 1 1.00 3.1771054000 1.0000000000 S 1 1.00 1.8870259000 1.0000000000 S 1 1.00 1.1393644000 1.0000000000 S 1 1.00 0.69617630000 1.0000000000 S 1 1.00 0.42845840000 1.0000000000 S 1 1.00 0.26433060000 1.0000000000 P 2 1.00 516.99040050 0.31907568270 193.43174330 0.94772923810 P 1 1.00 76.117926000 1.0000000000 P 1 1.00 31.407759600 1.0000000000 P 1 1.00 13.539519000 1.0000000000 P 1 1.00 6.0722814000 1.0000000000 P 1 1.00 2.8196165000 1.0000000000 P 1 1.00 1.3482686000 1.0000000000 P 1 1.00 0.65999920000 1.0000000000 P 1 1.00 0.32864820000 1.0000000000 P 1 1.00 0.16536110000 1.0000000000 P 1 1.00 0.83493100000E-01 1.0000000000 D 2 1.00 121.13078620 0.24263641220 45.336815900 0.97011729780 D 1 1.00 18.062322600 1.0000000000 D 1 1.00 7.6218265000 1.0000000000 D 1 1.00 3.3857032000 1.0000000000 D 1 1.00 1.5717380000 1.0000000000 D 1 1.00 0.75614540000 1.0000000000 D 1 1.00 0.37346170000 1.0000000000 D 1 1.00 0.18744900000 1.0000000000 D 1 1.00 0.94597000000E-01 1.0000000000 F 1 1.00 6.0884261000 0.88039792290 F 1 1.00 1.7078374000 0.47423569810 F 1 1.00 0.72972990000 1.0000000000 F 1 1.00 0.25826460000 1.0000000000 G 1 1.00 0.82094560000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** S 0 S 4 1.00 3681.2546546 0.12341736510 1517.4576115 0.13223165500 655.47777570 0.44181606220 296.27992100 0.63000228080 S 1 1.00 139.89368490 0.61251827460 S 1 1.00 68.857461400 1.0000000000 S 1 1.00 35.246371600 1.0000000000 S 1 1.00 18.710436800 1.0000000000 S 1 1.00 10.268200700 1.0000000000 S 1 1.00 5.8052483000 1.0000000000 S 1 1.00 3.3680961000 1.0000000000 S 1 1.00 1.9969333000 1.0000000000 S 1 1.00 1.2045075000 1.0000000000 S 1 1.00 0.73564560000 1.0000000000 S 1 1.00 0.45269780000 1.0000000000 S 1 1.00 0.27928470000 1.0000000000 P 2 1.00 559.06821640 0.31678690640 207.16076030 0.94849673480 P 1 1.00 80.853768600 1.0000000000 P 1 1.00 33.136945000 1.0000000000 P 1 1.00 14.208539100 1.0000000000 P 1 1.00 6.3466236000 1.0000000000 P 1 1.00 2.9386601000 1.0000000000 P 1 1.00 1.4026898000 1.0000000000 P 1 1.00 0.68600930000 1.0000000000 P 1 1.00 0.34150630000 1.0000000000 P 1 1.00 0.17185180000 1.0000000000 P 1 1.00 0.86792600000E-01 1.0000000000 D 2 1.00 141.18113580 0.23918518410 46.755847400 0.97097396860 D 1 1.00 19.311427100 1.0000000000 D 1 1.00 8.5935318000 1.0000000000 D 1 1.00 3.6964401000 1.0000000000 D 1 1.00 1.7159205000 1.0000000000 D 1 1.00 0.82562560000 1.0000000000 D 1 1.00 0.40789130000 1.0000000000 D 1 1.00 0.20480440000 1.0000000000 D 1 1.00 0.10339610000 1.0000000000 F 1 1.00 6.4406970000 1.0000000000 F 1 1.00 1.4844098000 1.0000000000 F 1 1.00 0.76197370000 1.0000000000 F 1 1.00 0.30601450000 1.0000000000 G 1 1.00 0.85880130000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cl 0 S 4 1.00 4314.4923040 0.11395213560 1746.8053292 0.13979051200 742.28921990 0.43542717540 330.60508710 0.64677864890 S 1 1.00 154.06627040 0.59962828300 S 1 1.00 74.966927200 1.0000000000 S 1 1.00 37.995926200 1.0000000000 S 1 1.00 20.002388300 1.0000000000 S 1 1.00 10.901937200 1.0000000000 S 1 1.00 6.1295625000 1.0000000000 S 1 1.00 3.5409446000 1.0000000000 S 1 1.00 2.0925534000 1.0000000000 S 1 1.00 1.2591195000 1.0000000000 S 1 1.00 0.76760920000 1.0000000000 S 1 1.00 0.47169260000 1.0000000000 S 1 1.00 0.29062480000 1.0000000000 P 2 1.00 608.03169010 0.15995124160 222.27188910 0.48790754470 P 1 1.00 85.750427500 0.85811527670 P 1 1.00 34.805163700 1.0000000000 P 1 1.00 14.807711900 1.0000000000 P 1 1.00 6.5744146000 1.0000000000 P 1 1.00 3.0306998000 1.0000000000 P 1 1.00 1.4422826000 1.0000000000 P 1 1.00 0.70407760000 1.0000000000 P 1 1.00 0.35016190000 1.0000000000 P 1 1.00 0.17613150000 1.0000000000 P 1 1.00 0.88932000000E-01 1.0000000000 D 2 1.00 195.87623440 0.20462580500 65.640547600 0.97884027290 D 1 1.00 27.113701200 1.0000000000 D 1 1.00 12.122090900 1.0000000000 D 1 1.00 5.5641243000 1.0000000000 D 1 1.00 2.5442859000 1.0000000000 D 1 1.00 1.1902538000 1.0000000000 D 1 1.00 0.56614650000 1.0000000000 D 1 1.00 0.27202310000 1.0000000000 D 1 1.00 0.13114600000 1.0000000000 F 1 1.00 8.5310850000 1.0000000000 F 1 1.00 2.4197055000 1.0000000000 F 1 1.00 0.89229250000 1.0000000000 F 1 1.00 0.35520240000 1.0000000000 G 1 1.00 1.0319843000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ar 0 S 4 1.00 5263.6806109 0.11395213560 2131.1025016 0.13979051200 905.59284828 0.43542717540 403.33820626 0.64677864890 S 1 1.00 187.96084989 0.59962828300 S 1 1.00 91.459651184 1.0000000000 S 1 1.00 46.355029964 1.0000000000 S 1 1.00 24.402913726 1.0000000000 S 1 1.00 13.300363384 1.0000000000 S 1 1.00 7.4780662500 1.0000000000 S 1 1.00 4.3199524120 1.0000000000 S 1 1.00 2.5529151480 1.0000000000 S 1 1.00 1.5361257900 1.0000000000 S 1 1.00 0.93648322400 1.0000000000 S 1 1.00 0.57546497200 1.0000000000 S 1 1.00 0.35456225600 1.0000000000 P 2 1.00 741.79866192 0.15995124160 271.17170470 0.48790754470 P 1 1.00 104.61552155 0.85811527670 P 1 1.00 42.462299714 1.0000000000 P 1 1.00 18.065408518 1.0000000000 P 1 1.00 8.0207858120 1.0000000000 P 1 1.00 3.6974537560 1.0000000000 P 1 1.00 1.7595847720 1.0000000000 P 1 1.00 0.85897467200 1.0000000000 P 1 1.00 0.42719751800 1.0000000000 P 1 1.00 0.21488043000 1.0000000000 P 1 1.00 0.10849704000 1.0000000000 D 2 1.00 238.96900597 0.20462580500 80.081468072 0.97884027290 D 1 1.00 33.078715464 1.0000000000 D 1 1.00 14.788950898 1.0000000000 D 1 1.00 6.7882316460 1.0000000000 D 1 1.00 3.1040287980 1.0000000000 D 1 1.00 1.4521096360 1.0000000000 D 1 1.00 0.69069873000 1.0000000000 D 1 1.00 0.33186818200 1.0000000000 D 1 1.00 0.15999812000 1.0000000000 F 1 1.00 10.407923700 1.0000000000 F 1 1.00 2.9520407100 1.0000000000 F 1 1.00 1.0885968500 1.0000000000 F 1 1.00 0.43334692800 1.0000000000 G 1 1.00 1.2590208460 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** K 0 S 4 1.00 8556.7117611 0.58244999200E-01 2844.1309483 0.16027104650 1000.6358930 0.48260690130 372.42375120 0.85907583520 S 1 1.00 146.50571650 1.0000000000 S 1 1.00 60.841537500 1.0000000000 S 1 1.00 26.630471400 1.0000000000 S 1 1.00 12.260505700 1.0000000000 S 1 1.00 5.9224570000 1.0000000000 S 1 1.00 2.9926280000 1.0000000000 S 1 1.00 1.5762429000 1.0000000000 S 1 1.00 0.86186480000 1.0000000000 S 1 1.00 0.48695920000 1.0000000000 S 1 1.00 0.28284750000 1.0000000000 S 1 1.00 0.16795210000 1.0000000000 S 1 1.00 0.10134170000 1.0000000000 S 1 1.00 0.61748500000E-01 1.0000000000 S 1 1.00 0.37747400000E-01 1.0000000000 P 4 1.00 1052.6413867 0.10187743430 434.19186590 0.24748061630 184.49004820 0.64811684610 80.607808000 0.71296485660 P 1 1.00 36.144274300 1.0000000000 P 1 1.00 16.596960700 1.0000000000 P 1 1.00 7.7864208000 1.0000000000 P 1 1.00 3.7229718000 1.0000000000 P 1 1.00 1.8094243000 1.0000000000 P 1 1.00 0.89142900000 1.0000000000 P 1 1.00 0.44388920000 1.0000000000 P 1 1.00 0.22274520000 1.0000000000 P 1 1.00 0.11229550000 1.0000000000 P 1 1.00 0.56701100000E-01 1.0000000000 D 3 1.00 245.92482630 0.10213111050 101.57598500 0.36732203880 43.458576900 0.92446944570 D 1 1.00 19.209577200 1.0000000000 D 1 1.00 8.7467662000 1.0000000000 D 1 1.00 4.0894440000 1.0000000000 D 1 1.00 1.9563381000 1.0000000000 D 1 1.00 0.95400030000 1.0000000000 D 1 1.00 0.47232430000 1.0000000000 D 1 1.00 0.23642810000 1.0000000000 D 1 1.00 0.11913610000 1.0000000000 D 1 1.00 0.60166400000E-01 1.0000000000 F 1 1.00 7.2556601000 1.0000000000 F 1 1.00 1.8118642000 1.0000000000 F 1 1.00 0.56214450000 1.0000000000 F 1 1.00 0.24760530000 1.0000000000 F 1 1.00 0.69923000000E-01 1.0000000000 G 1 1.00 5.3806511000 1.0000000000 G 1 1.00 1.7935531000 1.0000000000 G 1 1.00 0.59785110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ca 0 S 4 1.00 8607.0407970 0.93304673100E-01 2377.1114469 0.22163472340 1016.7996376 0.49030177960 426.24795940 0.83772098710 S 1 1.00 186.67611640 1.0000000000 S 1 1.00 85.428409300 1.0000000000 S 1 1.00 40.959701100 1.0000000000 S 1 1.00 20.206722100 1.0000000000 S 1 1.00 9.4283304000 1.0000000000 S 1 1.00 5.5105726000 1.0000000000 S 1 1.00 3.0283137000 1.0000000000 S 1 1.00 1.7139817000 1.0000000000 S 1 1.00 0.99528170000 1.0000000000 S 1 1.00 0.59049080000 1.0000000000 S 1 1.00 0.35634930000 1.0000000000 S 1 1.00 0.21772060000 1.0000000000 S 1 1.00 0.13536080000 1.0000000000 S 1 1.00 0.84369500000E-01 1.0000000000 P 4 1.00 1138.8086874 0.10492245550 474.01597370 0.25063279170 202.99877500 0.65172076050 89.287994000 0.70812042230 P 1 1.00 40.258820000 1.0000000000 P 1 1.00 18.569298900 1.0000000000 P 1 1.00 8.7423026000 1.0000000000 P 1 1.00 4.1909850000 1.0000000000 P 1 1.00 2.0406572000 1.0000000000 P 1 1.00 1.0065546000 1.0000000000 P 1 1.00 0.50155820000 1.0000000000 P 1 1.00 0.25176060000 1.0000000000 P 1 1.00 0.12693310000 1.0000000000 P 1 1.00 0.64092100000E-01 1.0000000000 D 3 1.00 272.63616470 0.10333704740 113.76137110 0.36782241050 49.089723300 0.92413642340 D 1 1.00 21.850638400 1.0000000000 D 1 1.00 10.004316700 1.0000000000 D 1 1.00 4.6969297000 1.0000000000 D 1 1.00 2.2536441000 1.0000000000 D 1 1.00 1.1011330000 1.0000000000 D 1 1.00 0.54579060000 1.0000000000 D 1 1.00 0.27335000000 1.0000000000 D 1 1.00 0.13776500000 1.0000000000 D 1 1.00 0.69577900000E-01 1.0000000000 F 1 1.00 20.718704800 0.78357965670 F 1 1.00 6.5897516000 0.62129133390 F 1 1.00 2.1054414000 1.0000000000 F 1 1.00 0.71674930000 1.0000000000 F 1 1.00 0.26329690000 1.0000000000 G 1 1.00 7.1749170000 1.0000000000 G 1 1.00 2.3916390000 1.0000000000 G 1 1.00 0.79721300000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Sc 0 S 4 1.00 7401.1069718 0.10136123270 3076.1548162 0.10934157160 1328.0304837 0.39031309750 594.96143470 0.59960760670 S 1 1.00 276.29431170 0.68256627890 S 1 1.00 132.83215310 1.0000000000 S 1 1.00 66.015927800 1.0000000000 S 1 1.00 33.860365000 1.0000000000 S 1 1.00 17.890798300 1.0000000000 S 1 1.00 9.7179410000 1.0000000000 S 1 1.00 5.4143983000 1.0000000000 S 1 1.00 3.0867257000 1.0000000000 S 1 1.00 1.7958801000 1.0000000000 S 1 1.00 1.0633404000 1.0000000000 S 1 1.00 0.63885040000 1.0000000000 S 1 1.00 0.38825360000 1.0000000000 S 1 1.00 0.23792000000 1.0000000000 S 1 1.00 0.14652800000 1.0000000000 S 1 1.00 0.90393500000E-01 1.0000000000 P 2 1.00 1209.5774080 0.10986279520 503.56648730 0.26049312760 P 1 1.00 215.68862450 0.66851272260 P 1 1.00 94.882537300 0.68786934540 P 1 1.00 42.786187200 1.0000000000 P 1 1.00 19.736853500 1.0000000000 P 1 1.00 9.2926461000 1.0000000000 P 1 1.00 4.4550541000 1.0000000000 P 1 1.00 2.1693187000 1.0000000000 P 1 1.00 1.0700432000 1.0000000000 P 1 1.00 0.53320140000 1.0000000000 P 1 1.00 0.26764580000 1.0000000000 P 1 1.00 0.13494240000 1.0000000000 P 1 1.00 0.68136200000E-01 1.0000000000 D 2 1.00 295.17422230 0.10490731470 123.07717930 0.37099485380 D 1 1.00 53.077655100 0.92269023720 D 1 1.00 23.614136700 1.0000000000 D 1 1.00 10.807555300 1.0000000000 D 1 1.00 5.0725646000 1.0000000000 D 1 1.00 2.4333752000 1.0000000000 D 1 1.00 1.1887896000 1.0000000000 D 1 1.00 0.58919350000 1.0000000000 D 1 1.00 0.29507740000 1.0000000000 D 1 1.00 0.14871400000 1.0000000000 D 1 1.00 0.75107700000E-01 1.0000000000 F 2 1.00 79.221293200 0.16870458270 28.200961300 0.60310351540 F 1 1.00 12.096463400 0.77961844100 F 1 1.00 5.6401105000 1.0000000000 F 1 1.00 2.6962967000 1.0000000000 F 1 1.00 1.2813308000 1.0000000000 F 1 1.00 0.58143880000 1.0000000000 F 1 1.00 0.32270480000 1.0000000000 F 1 1.00 0.16241240000 1.0000000000 F 1 1.00 0.82826600000E-01 1.0000000000 G 3 1.00 17.888815600 0.10867162460 7.8402560000 0.34976722770 3.4365053000 0.69871768760 G 1 1.00 1.5063762000 0.61452986700 G 1 1.00 0.66034520000 1.0000000000 G 1 1.00 0.28948190000 1.0000000000 G 1 1.00 0.12690420000 1.0000000000 H 1 1.00 4.1350994700 1.0000000000 H 1 1.00 1.5669712533 1.0000000000 H 1 1.00 0.59379440000 1.0000000000 I 1 1.00 2.5455023078 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ti 0 S 4 1.00 7483.6549554 0.11219563360 3143.3098572 0.11488472220 1369.9603810 0.40723251270 618.96156900 0.60995998370 S 1 1.00 289.58317520 0.66054836250 S 1 1.00 140.11465850 1.0000000000 S 1 1.00 70.010802100 1.0000000000 S 1 1.00 36.066959100 1.0000000000 S 1 1.00 19.121763200 1.0000000000 S 1 1.00 10.412369200 1.0000000000 S 1 1.00 5.8106202000 1.0000000000 S 1 1.00 3.3152447000 1.0000000000 S 1 1.00 1.9289551000 1.0000000000 S 1 1.00 1.1414713000 1.0000000000 S 1 1.00 0.68502100000 1.0000000000 S 1 1.00 0.41566550000 1.0000000000 S 1 1.00 0.25424150000 1.0000000000 S 1 1.00 0.15625700000 1.0000000000 S 1 1.00 0.96190400000E-01 1.0000000000 P 2 1.00 1275.6414308 0.15438929110 530.56489100 0.36376500900 P 1 1.00 227.06575330 0.91860707870 P 1 1.00 99.817663600 1.0000000000 P 1 1.00 44.985531800 1.0000000000 P 1 1.00 20.741665600 1.0000000000 P 1 1.00 9.7621623000 1.0000000000 P 1 1.00 4.6788658000 1.0000000000 P 1 1.00 2.2778600000 1.0000000000 P 1 1.00 1.1234417000 1.0000000000 P 1 1.00 0.55977000000 1.0000000000 P 1 1.00 0.28097320000 1.0000000000 P 1 1.00 0.14166070000 1.0000000000 P 1 1.00 0.71528400000E-01 1.0000000000 D 2 1.00 312.21120990 0.27530572600 130.06816520 0.96135672730 D 1 1.00 56.049660900 1.0000000000 D 1 1.00 24.919738300 1.0000000000 D 1 1.00 11.398525700 1.0000000000 D 1 1.00 5.3473043000 1.0000000000 D 1 1.00 2.5640981000 1.0000000000 D 1 1.00 1.2522073000 1.0000000000 D 1 1.00 0.62043580000 1.0000000000 D 1 1.00 0.31064090000 1.0000000000 D 1 1.00 0.15651940000 1.0000000000 D 1 1.00 0.79031000000E-01 1.0000000000 F 2 1.00 85.392186900 0.18000085170 30.350058900 0.63909241820 F 1 1.00 12.891640000 0.74777040220 F 1 1.00 5.8660783000 1.0000000000 F 1 1.00 2.8161869000 1.0000000000 F 1 1.00 1.3447781000 1.0000000000 F 1 1.00 0.62866980000 1.0000000000 F 1 1.00 0.34526080000 1.0000000000 F 1 1.00 0.17377850000 1.0000000000 F 1 1.00 0.89509300000E-01 1.0000000000 G 3 1.00 19.107490900 0.14474470890 7.4952812000 0.49602644430 3.0969354000 0.73922507140 G 1 1.00 1.3349679000 0.43191785050 G 1 1.00 0.59380300000 1.0000000000 G 1 1.00 0.26927990000 1.0000000000 G 1 1.00 0.12291320000 1.0000000000 H 1 1.00 5.0924358243 1.0000000000 H 1 1.00 1.8927645467 1.0000000000 H 1 1.00 0.70350570000 1.0000000000 I 1 1.00 3.1046387849 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** V 0 S 4 1.00 7246.8833410 0.16592394280 3074.4349276 0.15879327990 1352.5188411 0.55778705750 616.41050480 0.79757603900 S 1 1.00 290.71237050 1.0000000000 S 1 1.00 141.70051970 1.0000000000 S 1 1.00 71.280020400 1.0000000000 S 1 1.00 36.944547700 1.0000000000 S 1 1.00 19.694221000 1.0000000000 S 1 1.00 10.776415100 1.0000000000 S 1 1.00 6.0397647000 1.0000000000 S 1 1.00 3.4590999000 1.0000000000 S 1 1.00 2.0193816000 1.0000000000 S 1 1.00 1.1984875000 1.0000000000 S 1 1.00 0.72110040000 1.0000000000 S 1 1.00 0.43857160000 1.0000000000 S 1 1.00 0.26881970000 1.0000000000 S 1 1.00 0.16554650000 1.0000000000 S 1 1.00 0.10210810000 1.0000000000 P 2 1.00 1334.5791028 0.15790534020 553.82554000 0.37004282130 P 1 1.00 236.55796990 0.91549670340 P 1 1.00 103.81806420 1.0000000000 P 1 1.00 46.724004200 1.0000000000 P 1 1.00 21.519248300 1.0000000000 P 1 1.00 10.119321700 1.0000000000 P 1 1.00 4.8468888000 1.0000000000 P 1 1.00 2.3585762000 1.0000000000 P 1 1.00 1.1629044000 1.0000000000 P 1 1.00 0.57933470000 1.0000000000 P 1 1.00 0.29077160000 1.0000000000 P 1 1.00 0.14659800000 1.0000000000 P 1 1.00 0.74021400000E-01 1.0000000000 D 2 1.00 331.18409300 0.27703840200 137.31450980 0.96085884700 D 1 1.00 58.935739000 1.0000000000 D 1 1.00 26.117434700 1.0000000000 D 1 1.00 11.915653000 1.0000000000 D 1 1.00 5.5790656000 1.0000000000 D 1 1.00 2.6715478000 1.0000000000 D 1 1.00 1.3035104000 1.0000000000 D 1 1.00 0.64552410000 1.0000000000 D 1 1.00 0.32312780000 1.0000000000 D 1 1.00 0.16280160000 1.0000000000 D 1 1.00 0.82203100000E-01 1.0000000000 F 2 1.00 93.009121200 0.27383785940 33.189609100 0.96177587140 F 1 1.00 14.194728800 1.0000000000 F 1 1.00 6.5084919000 1.0000000000 F 1 1.00 3.1108199000 1.0000000000 F 1 1.00 1.4661582000 1.0000000000 F 1 1.00 0.65511980000 1.0000000000 F 1 1.00 0.35943830000 1.0000000000 F 1 1.00 0.18085550000 1.0000000000 F 1 1.00 0.93154500000E-01 1.0000000000 G 3 1.00 32.327836200 0.84655265800E-01 12.828130900 0.33184414350 5.7025233000 0.69018933220 G 1 1.00 2.6423158000 0.63745716420 G 1 1.00 1.2696260000 1.0000000000 G 1 1.00 0.63417220000 1.0000000000 G 1 1.00 0.32308320000 1.0000000000 H 1 1.00 5.8639406665 1.0000000000 H 1 1.00 2.0951478556 1.0000000000 H 1 1.00 0.74858270000 1.0000000000 I 1 1.00 3.5051137945 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cr 0 S 4 1.00 8420.8162493 0.15106942110 3506.0680298 0.15983552740 1516.0533452 0.54694735650 680.18718240 0.80776186060 S 1 1.00 316.28841540 1.0000000000 S 1 1.00 152.23862580 1.0000000000 S 1 1.00 75.739045800 1.0000000000 S 1 1.00 38.882347300 1.0000000000 S 1 1.00 20.559963800 1.0000000000 S 1 1.00 11.174887100 1.0000000000 S 1 1.00 6.2293535000 1.0000000000 S 1 1.00 3.5527626000 1.0000000000 S 1 1.00 2.0676498000 1.0000000000 S 1 1.00 1.2245172000 1.0000000000 S 1 1.00 0.73578690000 1.0000000000 S 1 1.00 0.44720090000 1.0000000000 S 1 1.00 0.27405240000 1.0000000000 S 1 1.00 0.16878240000 1.0000000000 S 1 1.00 0.10412230000 1.0000000000 P 2 1.00 1409.6501487 0.15936964490 580.39985860 0.37580898920 P 1 1.00 246.22873860 0.91289042050 P 1 1.00 107.43978120 1.0000000000 P 1 1.00 48.122386400 1.0000000000 P 1 1.00 22.077378200 1.0000000000 P 1 1.00 10.350294500 1.0000000000 P 1 1.00 4.9462592000 1.0000000000 P 1 1.00 2.4030720000 1.0000000000 P 1 1.00 1.1836106000 1.0000000000 P 1 1.00 0.58930130000 1.0000000000 P 1 1.00 0.29569550000 1.0000000000 P 1 1.00 0.14907060000 1.0000000000 P 1 1.00 0.75269900000E-01 1.0000000000 D 2 1.00 350.76509000 0.27710403850 144.05756800 0.96083992000 D 1 1.00 61.338769000 1.0000000000 D 1 1.00 27.005945300 1.0000000000 D 1 1.00 12.257912100 1.0000000000 D 1 1.00 5.7171227000 1.0000000000 D 1 1.00 2.7301298000 1.0000000000 D 1 1.00 1.3297033000 1.0000000000 D 1 1.00 0.65782010000 1.0000000000 D 1 1.00 0.32913100000 1.0000000000 D 1 1.00 0.16580690000 1.0000000000 D 1 1.00 0.83720500000E-01 1.0000000000 F 2 1.00 100.29027630 0.27572359710 35.476343100 0.96123696250 F 1 1.00 15.087961200 1.0000000000 F 1 1.00 6.7782475000 1.0000000000 F 1 1.00 3.2296397000 1.0000000000 F 1 1.00 1.5180096000 1.0000000000 F 1 1.00 0.66572650000 1.0000000000 F 1 1.00 0.36805350000 1.0000000000 F 1 1.00 0.18512240000 1.0000000000 F 1 1.00 0.95352300000E-01 1.0000000000 G 3 1.00 36.770795100 0.75554041900E-01 15.236872700 0.32125415810 6.6534023000 0.69824763400 G 1 1.00 3.0321668000 0.63524608950 G 1 1.00 1.4263419000 1.0000000000 G 1 1.00 0.68417190000 1.0000000000 G 1 1.00 0.33034490000 1.0000000000 H 1 1.00 6.6485094388 1.0000000000 H 1 1.00 2.2860039774 1.0000000000 H 1 1.00 0.78601290000 1.0000000000 I 1 1.00 3.8985278017 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mn 0 S 4 1.00 9788.4866108 0.13660023300 4008.7557696 0.16334008080 1707.3467639 0.52938590560 755.53022200 0.82122527810 S 1 1.00 346.99674370 1.0000000000 S 1 1.00 165.19176370 1.0000000000 S 1 1.00 81.395927300 1.0000000000 S 1 1.00 41.442134000 1.0000000000 S 1 1.00 21.761540900 1.0000000000 S 1 1.00 11.760767100 1.0000000000 S 1 1.00 6.5264617000 1.0000000000 S 1 1.00 3.7095620000 1.0000000000 S 1 1.00 2.1537198000 1.0000000000 S 1 1.00 1.2735462000 1.0000000000 S 1 1.00 0.76464930000 1.0000000000 S 1 1.00 0.46465560000 1.0000000000 S 1 1.00 0.28481860000 1.0000000000 S 1 1.00 0.17550210000 1.0000000000 S 1 1.00 0.10833220000 1.0000000000 P 2 1.00 1463.0145205 0.39413987870 602.83382780 0.91905046440 P 1 1.00 255.91596090 1.0000000000 P 1 1.00 111.72974550 1.0000000000 P 1 1.00 50.067349400 1.0000000000 P 1 1.00 22.978402400 1.0000000000 P 1 1.00 10.775912200 1.0000000000 P 1 1.00 5.1508015000 1.0000000000 P 1 1.00 2.5028391000 1.0000000000 P 1 1.00 1.2328755000 1.0000000000 P 1 1.00 0.61386510000 1.0000000000 P 1 1.00 0.30802890000 1.0000000000 P 1 1.00 0.15528930000 1.0000000000 P 1 1.00 0.78409900000E-01 1.0000000000 D 2 1.00 369.60918890 0.27884257680 151.25024570 0.96033682500 D 1 1.00 64.206540500 1.0000000000 D 1 1.00 28.198648800 1.0000000000 D 1 1.00 12.774280500 1.0000000000 D 1 1.00 5.9491702000 1.0000000000 D 1 1.00 2.8379600000 1.0000000000 D 1 1.00 1.3812747000 1.0000000000 D 1 1.00 0.68306550000 1.0000000000 D 1 1.00 0.34170200000 1.0000000000 D 1 1.00 0.17213230000 1.0000000000 D 1 1.00 0.86914400000E-01 1.0000000000 F 2 1.00 106.38625990 0.28225855800 37.807641300 0.95933836910 F 1 1.00 16.171535700 1.0000000000 F 1 1.00 7.2306715000 1.0000000000 F 1 1.00 3.4170401000 1.0000000000 F 1 1.00 1.6045253000 1.0000000000 F 1 1.00 0.70733480000 1.0000000000 F 1 1.00 0.38576340000 1.0000000000 F 1 1.00 0.19398950000 1.0000000000 F 1 1.00 0.99919500000E-01 1.0000000000 G 3 1.00 42.507457800 0.81593185200E-01 17.173096300 0.33277631560 7.7297774000 0.68855138800 G 1 1.00 3.6090220000 0.63913962640 G 1 1.00 1.7234279000 1.0000000000 G 1 1.00 0.87056730000 1.0000000000 G 1 1.00 0.43931090000 1.0000000000 H 1 1.00 8.0012528796 1.0000000000 H 1 1.00 2.6007191764 1.0000000000 H 1 1.00 0.84734477000 1.0000000000 I 1 1.00 4.5603442468 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Fe 0 S 4 1.00 10075.767577 0.14076595210 4123.8141279 0.16775467190 1755.2510410 0.53356871690 776.24444640 0.81691354570 S 1 1.00 356.28896950 1.0000000000 S 1 1.00 169.51058970 1.0000000000 S 1 1.00 83.472560000 1.0000000000 S 1 1.00 42.473388400 1.0000000000 S 1 1.00 22.289446200 1.0000000000 S 1 1.00 12.038743900 1.0000000000 S 1 1.00 6.6766745000 1.0000000000 S 1 1.00 3.7926508000 1.0000000000 S 1 1.00 2.2006353000 1.0000000000 S 1 1.00 1.3005078000 1.0000000000 S 1 1.00 0.78037000000 1.0000000000 S 1 1.00 0.47392540000 1.0000000000 S 1 1.00 0.29032740000 1.0000000000 S 1 1.00 0.17878990000 1.0000000000 S 1 1.00 0.11029600000 1.0000000000 P 2 1.00 1528.7316082 0.39391543740 626.35127810 0.91914668480 P 1 1.00 264.59724050 1.0000000000 P 1 1.00 115.03862010 1.0000000000 P 1 1.00 51.371419200 1.0000000000 P 1 1.00 23.510732100 1.0000000000 P 1 1.00 11.001328600 1.0000000000 P 1 1.00 5.2498923000 1.0000000000 P 1 1.00 2.5480226000 1.0000000000 P 1 1.00 1.2541853000 1.0000000000 P 1 1.00 0.62420750000 1.0000000000 P 1 1.00 0.31315830000 1.0000000000 P 1 1.00 0.15786760000 1.0000000000 P 1 1.00 0.79711800000E-01 1.0000000000 D 2 1.00 385.99226310 0.27990362280 156.99926800 0.96002810480 D 1 1.00 66.308046700 1.0000000000 D 1 1.00 29.000408700 1.0000000000 D 1 1.00 13.094271400 1.0000000000 D 1 1.00 6.0830315000 1.0000000000 D 1 1.00 2.8966803000 1.0000000000 D 1 1.00 1.4082242000 1.0000000000 D 1 1.00 0.69593210000 1.0000000000 D 1 1.00 0.34803490000 1.0000000000 D 1 1.00 0.17530930000 1.0000000000 D 1 1.00 0.88518600000E-01 1.0000000000 F 2 1.00 112.41100300 0.28889166410 40.062476500 0.95736179500 F 1 1.00 17.195275900 1.0000000000 F 1 1.00 7.6948910000 1.0000000000 F 1 1.00 3.6191544000 1.0000000000 F 1 1.00 1.6841143000 1.0000000000 F 1 1.00 0.74224540000 1.0000000000 F 1 1.00 0.39759780000 1.0000000000 F 1 1.00 0.19990660000 1.0000000000 F 1 1.00 0.10297590000 1.0000000000 G 3 1.00 46.935837700 0.87702944600E-01 19.023965700 0.34588764800 8.5803671000 0.70400378750 G 1 1.00 4.0100647000 0.61404282880 G 1 1.00 1.9343461000 1.0000000000 G 1 1.00 0.96704210000 1.0000000000 G 1 1.00 0.49258230000 1.0000000000 H 1 1.00 9.3539962852 1.0000000000 H 1 1.00 2.9154343657 1.0000000000 H 1 1.00 0.90867660000 1.0000000000 I 1 1.00 5.2221606857 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Co 0 S 4 1.00 10681.945622 0.13552329820 4311.8060438 0.17551538050 1811.9989277 0.53427667190 792.05259070 0.81570596710 S 1 1.00 359.73086030 1.0000000000 S 1 1.00 169.54159720 1.0000000000 S 1 1.00 82.795918500 1.0000000000 S 1 1.00 41.825610800 1.0000000000 S 1 1.00 21.814586300 1.0000000000 S 1 1.00 11.721831700 1.0000000000 S 1 1.00 6.4738351000 1.0000000000 S 1 1.00 3.6654054000 1.0000000000 S 1 1.00 2.1215801000 1.0000000000 S 1 1.00 1.2516094000 1.0000000000 S 1 1.00 0.75017970000 1.0000000000 S 1 1.00 0.45529730000 1.0000000000 S 1 1.00 0.27883520000 1.0000000000 S 1 1.00 0.17170030000 1.0000000000 S 1 1.00 0.10592240000 1.0000000000 P 2 1.00 1557.7963751 0.39243862140 630.15607020 0.91977819520 P 1 1.00 263.27137260 1.0000000000 P 1 1.00 113.38767640 1.0000000000 P 1 1.00 50.238102000 1.0000000000 P 1 1.00 22.846201700 1.0000000000 P 1 1.00 10.637216400 1.0000000000 P 1 1.00 5.0571995000 1.0000000000 P 1 1.00 2.4480253000 1.0000000000 P 1 1.00 1.2028999000 1.0000000000 P 1 1.00 0.59809880000 1.0000000000 P 1 1.00 0.29992870000 1.0000000000 P 1 1.00 0.15118180000 1.0000000000 P 1 1.00 0.76335900000E-01 1.0000000000 D 2 1.00 392.17544220 0.28142678680 158.05977040 0.95958270290 D 1 1.00 66.244486300 1.0000000000 D 1 1.00 28.791345800 1.0000000000 D 1 1.00 12.935822500 1.0000000000 D 1 1.00 5.9871856000 1.0000000000 D 1 1.00 2.8436179000 1.0000000000 D 1 1.00 1.3801307000 1.0000000000 D 1 1.00 0.68143440000 1.0000000000 D 1 1.00 0.34066860000 1.0000000000 D 1 1.00 0.17159930000 1.0000000000 D 1 1.00 0.86655500000E-01 1.0000000000 F 2 1.00 117.41445380 0.29955181600 41.781685800 0.95408003310 F 1 1.00 17.978471400 1.0000000000 F 1 1.00 7.9363928000 1.0000000000 F 1 1.00 3.6932116000 1.0000000000 F 1 1.00 1.6914194000 1.0000000000 F 1 1.00 0.72996190000 1.0000000000 F 1 1.00 0.38917750000 1.0000000000 F 1 1.00 0.19299360000 1.0000000000 F 1 1.00 0.98037900000E-01 1.0000000000 G 3 1.00 44.977435600 0.12680357770 18.760541600 0.47555476860 8.0865939000 0.87049900330 G 1 1.00 3.5786396000 1.0000000000 G 1 1.00 1.6144489000 1.0000000000 G 1 1.00 0.73692160000 1.0000000000 G 1 1.00 0.33769800000 1.0000000000 H 1 1.00 9.3259890859 1.0000000000 H 1 1.00 2.8245402122 1.0000000000 H 1 1.00 0.85546180000 1.0000000000 I 1 1.00 5.1324098815 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ni 0 S 4 1.00 12568.452328 0.12515013080 5031.5531517 0.17092277490 2098.4934844 0.51805781970 910.98513100 0.82869713720 S 1 1.00 411.19404270 1.0000000000 S 1 1.00 192.73602100 1.0000000000 S 1 1.00 93.673677200 1.0000000000 S 1 1.00 47.127397300 1.0000000000 S 1 1.00 24.495927800 1.0000000000 S 1 1.00 13.126245700 1.0000000000 S 1 1.00 7.2339005000 1.0000000000 S 1 1.00 4.0892890000 1.0000000000 S 1 1.00 2.3644300000 1.0000000000 S 1 1.00 1.3940447000 1.0000000000 S 1 1.00 0.83537850000 1.0000000000 S 1 1.00 0.50705910000 1.0000000000 S 1 1.00 0.31063870000 1.0000000000 S 1 1.00 0.19137440000 1.0000000000 S 1 1.00 0.11812050000 1.0000000000 P 2 1.00 1651.5234335 0.39749632470 673.15399300 0.91760376630 P 1 1.00 283.09073860 1.0000000000 P 1 1.00 122.60824210 1.0000000000 P 1 1.00 54.577349600 1.0000000000 P 1 1.00 24.913518100 1.0000000000 P 1 1.00 11.634173100 1.0000000000 P 1 1.00 5.5434784000 1.0000000000 P 1 1.00 2.6876339000 1.0000000000 P 1 1.00 1.3219852000 1.0000000000 P 1 1.00 0.65769130000 1.0000000000 P 1 1.00 0.32989830000 1.0000000000 P 1 1.00 0.16629910000 1.0000000000 P 1 1.00 0.83969000000E-01 1.0000000000 D 2 1.00 417.59552060 0.28338189590 168.75330100 0.95900714340 D 1 1.00 70.883582100 1.0000000000 D 1 1.00 30.863071400 1.0000000000 D 1 1.00 13.886051200 1.0000000000 D 1 1.00 6.4336096000 1.0000000000 D 1 1.00 3.0577866000 1.0000000000 D 1 1.00 1.4846949000 1.0000000000 D 1 1.00 0.73320040000 1.0000000000 D 1 1.00 0.36655520000 1.0000000000 D 1 1.00 0.18462330000 1.0000000000 D 1 1.00 0.93221500000E-01 1.0000000000 F 2 1.00 132.27406500 0.29045405150 47.418487200 0.95688894020 F 1 1.00 20.435010900 1.0000000000 F 1 1.00 9.1185153000 1.0000000000 F 1 1.00 4.2551704000 1.0000000000 F 1 1.00 1.9454244000 1.0000000000 F 1 1.00 0.85902690000 1.0000000000 F 1 1.00 0.44647560000 1.0000000000 F 1 1.00 0.22041730000 1.0000000000 F 1 1.00 0.11143380000 1.0000000000 G 3 1.00 55.100511900 0.10697581900 21.336895200 0.41915892300 9.5934350000 0.69684773090 G 1 1.00 4.4292164000 0.57207098450 G 1 1.00 2.0409024000 1.0000000000 G 1 1.00 0.98787700000 1.0000000000 G 1 1.00 0.47654720000 1.0000000000 H 1 1.00 11.449128764 1.0000000000 H 1 1.00 3.4665509924 1.0000000000 H 1 1.00 1.0495974000 1.0000000000 I 1 1.00 6.2999197358 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cu 0 S 4 1.00 13154.773788 0.12483602180 5234.9469050 0.17466952170 2171.2439054 0.52085031890 937.75342990 0.82620909650 S 1 1.00 421.29720250 1.0000000000 S 1 1.00 196.63377300 1.0000000000 S 1 1.00 95.203923000 1.0000000000 S 1 1.00 47.735237700 1.0000000000 S 1 1.00 24.738302000 1.0000000000 S 1 1.00 13.222158000 1.0000000000 S 1 1.00 7.2708750000 1.0000000000 S 1 1.00 4.1026961000 1.0000000000 S 1 1.00 2.3686256000 1.0000000000 S 1 1.00 1.3948246000 1.0000000000 S 1 1.00 0.83503510000 1.0000000000 S 1 1.00 0.50645760000 1.0000000000 S 1 1.00 0.31007380000 1.0000000000 S 1 1.00 0.19092190000 1.0000000000 S 1 1.00 0.11778020000 1.0000000000 P 2 1.00 1699.9508358 0.39833009820 688.60457270 0.91724213430 P 1 1.00 288.03329660 1.0000000000 P 1 1.00 124.17826200 1.0000000000 P 1 1.00 55.065566300 1.0000000000 P 1 1.00 25.058705500 1.0000000000 P 1 1.00 11.673631800 1.0000000000 P 1 1.00 5.5521750000 1.0000000000 P 1 1.00 2.6883929000 1.0000000000 P 1 1.00 1.3212553000 1.0000000000 P 1 1.00 0.65701600000 1.0000000000 P 1 1.00 0.32948950000 1.0000000000 P 1 1.00 0.16608410000 1.0000000000 P 1 1.00 0.83860500000E-01 1.0000000000 D 2 1.00 472.33551230 0.28338189590 155.38595120 0.95900714340 D 1 1.00 64.925930900 1.0000000000 D 1 1.00 29.881915100 1.0000000000 D 1 1.00 14.804201500 1.0000000000 D 1 1.00 6.4439904000 1.0000000000 D 1 1.00 3.0570706000 1.0000000000 D 1 1.00 1.4825524000 1.0000000000 D 1 1.00 0.73163360000 1.0000000000 D 1 1.00 0.36565620000 1.0000000000 D 1 1.00 0.18415490000 1.0000000000 D 1 1.00 0.92984300000E-01 1.0000000000 F 2 1.00 139.11186630 0.29681149600 49.807887700 0.95493608990 F 1 1.00 21.434763900 1.0000000000 F 1 1.00 9.4252553000 1.0000000000 F 1 1.00 4.3346328000 1.0000000000 F 1 1.00 1.9439700000 1.0000000000 F 1 1.00 0.87198350000 1.0000000000 F 1 1.00 0.45251650000 1.0000000000 F 1 1.00 0.22225260000 1.0000000000 F 1 1.00 0.11179000000 1.0000000000 G 3 1.00 58.046159500 0.10697581900 24.533711400 0.41915892300 10.736122100 0.69684773090 G 1 1.00 4.8310946000 1.0000000000 G 1 1.00 2.2187485000 1.0000000000 G 1 1.00 1.0317571000 1.0000000000 G 1 1.00 0.48179710000 1.0000000000 H 1 1.00 7.4301842578 1.0000000000 H 1 1.00 2.6524453098 1.0000000000 H 1 1.00 0.94687640000 1.0000000000 I 1 1.00 4.4393870506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Zn 0 S 4 1.00 13633.685831 0.12135297150 5322.9270430 0.18178498540 2169.1328768 0.52752149860 921.82771570 0.82094381290 S 1 1.00 408.11919630 1.0000000000 S 1 1.00 187.99777220 1.0000000000 S 1 1.00 89.971293900 1.0000000000 S 1 1.00 44.657502500 1.0000000000 S 1 1.00 22.944008100 1.0000000000 S 1 1.00 12.174800500 1.0000000000 S 1 1.00 6.6556733000 1.0000000000 S 1 1.00 3.7382364000 1.0000000000 S 1 1.00 2.1507187000 1.0000000000 S 1 1.00 1.2633873000 1.0000000000 S 1 1.00 0.75513570000 1.0000000000 S 1 1.00 0.45757910000 1.0000000000 S 1 1.00 0.28003350000 1.0000000000 S 1 1.00 0.17240730000 1.0000000000 S 1 1.00 0.10635860000 1.0000000000 P 2 1.00 1755.8281517 0.39008540930 694.02439470 0.92077867780 P 1 1.00 284.19283410 1.0000000000 P 1 1.00 120.32411410 1.0000000000 P 1 1.00 52.558510200 1.0000000000 P 1 1.00 23.628000400 1.0000000000 P 1 1.00 10.902879900 1.0000000000 P 1 1.00 5.1489663000 1.0000000000 P 1 1.00 2.4808533000 1.0000000000 P 1 1.00 1.2154418000 1.0000000000 P 1 1.00 0.60338240000 1.0000000000 P 1 1.00 0.30240390000 1.0000000000 P 1 1.00 0.15243440000 1.0000000000 P 1 1.00 0.76986600000E-01 1.0000000000 D 2 1.00 459.81164380 0.28338189590 190.05553160 0.95900714340 D 1 1.00 80.720176200 1.0000000000 D 1 1.00 35.149680700 1.0000000000 D 1 1.00 15.655005800 1.0000000000 D 1 1.00 7.1130249000 1.0000000000 D 1 1.00 3.2879756000 1.0000000000 D 1 1.00 1.5417514000 1.0000000000 D 1 1.00 0.73112810000 1.0000000000 D 1 1.00 0.34954410000 1.0000000000 D 1 1.00 0.16793520000 1.0000000000 D 1 1.00 0.80815500000E-01 1.0000000000 F 2 1.00 284.50251070 0.72709762400E-01 106.70709050 0.39582957710 F 1 1.00 45.159984800 0.91544100650 F 1 1.00 20.527265400 1.0000000000 F 1 1.00 9.3305750000 1.0000000000 F 1 1.00 4.2411704000 1.0000000000 F 1 1.00 1.8535901000 1.0000000000 F 1 1.00 0.82538840000 1.0000000000 F 1 1.00 0.37517650000 1.0000000000 F 1 1.00 0.65496800000E-01 1.0000000000 G 3 1.00 63.677919600 0.10697581900 26.741171300 0.41915892300 11.706523100 0.69684773090 G 1 1.00 5.2997701000 1.0000000000 G 1 1.00 2.4592898000 1.0000000000 G 1 1.00 1.1585798000 1.0000000000 G 1 1.00 0.54859560000 1.0000000000 H 1 1.00 7.6530892578 1.0000000000 H 1 1.00 2.7320183098 1.0000000000 H 1 1.00 0.97528269000 1.0000000000 I 1 1.00 4.5725686506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ga 0 S 4 1.00 15084.392895 0.14339727980 6293.1784189 0.15249165500 2720.6741623 0.53779354740 1217.8278876 0.81667717960 S 1 1.00 563.86853570 1.0000000000 S 1 1.00 269.75503360 1.0000000000 S 1 1.00 133.17188140 1.0000000000 S 1 1.00 67.746990400 1.0000000000 S 1 1.00 35.458050300 1.0000000000 S 1 1.00 19.060242700 1.0000000000 S 1 1.00 10.502685100 1.0000000000 S 1 1.00 5.9201047000 1.0000000000 S 1 1.00 3.4060080000 1.0000000000 S 1 1.00 1.9953272000 1.0000000000 S 1 1.00 1.1872425000 1.0000000000 S 1 1.00 0.71560340000 1.0000000000 S 1 1.00 0.43573000000 1.0000000000 S 1 1.00 0.26726470000 1.0000000000 S 1 1.00 0.16465870000 1.0000000000 S 1 1.00 0.10159420000 1.0000000000 P 2 1.00 1858.1588882 0.38307038560 720.06939540 0.92371915630 P 1 1.00 289.80216120 1.0000000000 P 1 1.00 120.89235050 1.0000000000 P 1 1.00 52.153186900 1.0000000000 P 1 1.00 23.208178600 1.0000000000 P 1 1.00 10.623103000 1.0000000000 P 1 1.00 4.9861507000 1.0000000000 P 1 1.00 2.3917971000 1.0000000000 P 1 1.00 1.1683332000 1.0000000000 P 1 1.00 0.57895010000 1.0000000000 P 1 1.00 0.28988280000 1.0000000000 P 1 1.00 0.14605970000 1.0000000000 P 1 1.00 0.73748200000E-01 1.0000000000 D 2 1.00 626.05947320 0.28630709810 266.05991910 0.95813790530 D 1 1.00 116.26815880 1.0000000000 D 1 1.00 52.144046500 1.0000000000 D 1 1.00 23.948561400 1.0000000000 D 1 1.00 11.237719000 1.0000000000 D 1 1.00 5.3743123000 1.0000000000 D 1 1.00 2.6125789000 1.0000000000 D 1 1.00 1.2874019000 1.0000000000 D 1 1.00 0.64121310000 1.0000000000 D 1 1.00 0.32183850000 1.0000000000 D 1 1.00 0.16229110000 1.0000000000 D 1 1.00 0.81964700000E-01 1.0000000000 F 2 1.00 293.62891890 0.18177877790 108.27822690 0.98333945100 F 1 1.00 45.687331000 1.0000000000 F 1 1.00 20.766968200 1.0000000000 F 1 1.00 9.4395308000 1.0000000000 F 1 1.00 4.2906957000 1.0000000000 F 1 1.00 1.8661215000 1.0000000000 F 1 1.00 0.84761480000 1.0000000000 F 1 1.00 0.38527950000 1.0000000000 F 1 1.00 0.60287900000E-01 1.0000000000 G 2 1.00 74.881344200 0.22412126140 31.932708500 0.97456126550 G 1 1.00 14.201305200 1.0000000000 G 1 1.00 6.5335420000 1.0000000000 G 1 1.00 3.0817932000 1.0000000000 G 1 1.00 1.4760161000 1.0000000000 G 1 1.00 0.71057890000 1.0000000000 H 1 1.00 9.3870333000 1.0000000000 H 1 1.00 3.1290111000 1.0000000000 H 1 1.00 1.0430037000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ge 0 S 4 1.00 16034.583407 0.14440644530 6706.0420415 0.15204538110 2905.3506754 0.53794351530 1302.8414702 0.81648377510 S 1 1.00 604.12132590 1.0000000000 S 1 1.00 289.34341170 1.0000000000 S 1 1.00 142.95932520 1.0000000000 S 1 1.00 72.762277100 1.0000000000 S 1 1.00 38.090031800 1.0000000000 S 1 1.00 20.472639600 1.0000000000 S 1 1.00 11.276379500 1.0000000000 S 1 1.00 6.3519255000 1.0000000000 S 1 1.00 3.6510716000 1.0000000000 S 1 1.00 2.1364376000 1.0000000000 S 1 1.00 1.2694976000 1.0000000000 S 1 1.00 0.76402850000 1.0000000000 S 1 1.00 0.46445360000 1.0000000000 S 1 1.00 0.28438900000 1.0000000000 S 1 1.00 0.17489480000 1.0000000000 S 1 1.00 0.10771450000 1.0000000000 P 2 1.00 2729.8036551 0.16277058470 1180.1471294 0.35951671430 P 1 1.00 522.19427510 0.91883266640 P 1 1.00 236.12998610 1.0000000000 P 1 1.00 108.93706240 1.0000000000 P 1 1.00 51.184683800 1.0000000000 P 1 1.00 24.447404000 1.0000000000 P 1 1.00 11.846756700 1.0000000000 P 1 1.00 5.8122820000 1.0000000000 P 1 1.00 2.8810197000 1.0000000000 P 1 1.00 1.4395957000 1.0000000000 P 1 1.00 0.72351650000 1.0000000000 P 1 1.00 0.36489810000 1.0000000000 P 1 1.00 0.18424720000 1.0000000000 D 2 1.00 658.86055710 0.28702693310 279.21347680 0.95792251240 D 1 1.00 121.72490050 1.0000000000 D 1 1.00 54.482822200 1.0000000000 D 1 1.00 24.982431300 1.0000000000 D 1 1.00 11.708074200 1.0000000000 D 1 1.00 5.5939567000 1.0000000000 D 1 1.00 2.7175312000 1.0000000000 D 1 1.00 1.3385340000 1.0000000000 D 1 1.00 0.66651270000 1.0000000000 D 1 1.00 0.33449810000 1.0000000000 D 1 1.00 0.16866900000 1.0000000000 D 1 1.00 0.85185300000E-01 1.0000000000 F 2 1.00 337.88149020 0.65364934000E-01 142.90659740 0.33095492310 F 1 1.00 62.892148200 0.94137997870 F 1 1.00 28.587339500 1.0000000000 F 1 1.00 13.124187300 1.0000000000 F 1 1.00 5.9655395000 1.0000000000 F 1 1.00 2.6345387000 1.0000000000 F 1 1.00 1.1331344000 1.0000000000 F 1 1.00 0.56024970000 1.0000000000 F 1 1.00 0.25465900000 1.0000000000 G 2 1.00 77.889874000 0.22982148260 33.233503700 0.97323280160 G 1 1.00 14.664659400 1.0000000000 G 1 1.00 6.6477295000 1.0000000000 G 1 1.00 3.0735002000 1.0000000000 G 1 1.00 1.4381707000 1.0000000000 G 1 1.00 0.67567950000 1.0000000000 H 1 1.00 9.3945258000 1.0000000000 H 1 1.00 3.1315082000 1.0000000000 H 1 1.00 1.0438362000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** As 0 S 4 1.00 16166.206311 0.14631580410 7549.9401970 0.53595290100E-01 3621.1930419 0.41183298420 1782.2195879 0.47289940380 S 1 1.00 899.21410950 0.76320310360 S 1 1.00 464.63275250 1.0000000000 S 1 1.00 245.59219890 1.0000000000 S 1 1.00 132.63283580 1.0000000000 S 1 1.00 73.089252400 1.0000000000 S 1 1.00 41.040933300 1.0000000000 S 1 1.00 23.447656500 1.0000000000 S 1 1.00 13.608832800 1.0000000000 S 1 1.00 8.0106486000 1.0000000000 S 1 1.00 4.7741266000 1.0000000000 S 1 1.00 2.8755746000 1.0000000000 S 1 1.00 1.7472671000 1.0000000000 S 1 1.00 1.0689953000 1.0000000000 S 1 1.00 0.65725630000 1.0000000000 S 1 1.00 0.40530720000 1.0000000000 S 1 1.00 0.25018710000 1.0000000000 P 2 1.00 2866.0997513 0.16254516450 1234.1755180 0.36166434820 P 1 1.00 544.24440800 0.91802939420 P 1 1.00 245.39382890 1.0000000000 P 1 1.00 112.94198450 1.0000000000 P 1 1.00 52.964946500 1.0000000000 P 1 1.00 25.260048200 1.0000000000 P 1 1.00 12.226959500 1.0000000000 P 1 1.00 5.9941338000 1.0000000000 P 1 1.00 2.9696591000 1.0000000000 P 1 1.00 1.4834623000 1.0000000000 P 1 1.00 0.74546760000 1.0000000000 P 1 1.00 0.37595680000 1.0000000000 P 1 1.00 0.18983100000 1.0000000000 D 2 1.00 689.49304890 0.28877268180 291.75648820 0.95739769070 D 1 1.00 127.03089860 1.0000000000 D 1 1.00 56.797475600 1.0000000000 D 1 1.00 26.021470300 1.0000000000 D 1 1.00 12.186859100 1.0000000000 D 1 1.00 5.8198022000 1.0000000000 D 1 1.00 2.8262531000 1.0000000000 D 1 1.00 1.3917709000 1.0000000000 D 1 1.00 0.69293430000 1.0000000000 D 1 1.00 0.34773960000 1.0000000000 D 1 1.00 0.17534450000 1.0000000000 D 1 1.00 0.88557200000E-01 1.0000000000 F 2 1.00 255.53724480 0.27356107270 113.01203850 0.96185463530 F 1 1.00 51.438740200 1.0000000000 F 1 1.00 24.020590200 1.0000000000 F 1 1.00 11.468873200 1.0000000000 F 1 1.00 5.5784122000 1.0000000000 F 1 1.00 2.7533956000 1.0000000000 F 1 1.00 1.3735143000 1.0000000000 F 1 1.00 0.68958100000 1.0000000000 F 1 1.00 0.34695300000 1.0000000000 G 2 1.00 99.653849300 0.19204238500 37.442909700 0.98138663250 G 1 1.00 16.233159100 1.0000000000 G 1 1.00 7.3807274000 1.0000000000 G 1 1.00 3.4534966000 1.0000000000 G 1 1.00 1.5864066000 1.0000000000 G 1 1.00 0.64556570000 1.0000000000 H 1 1.00 9.6994863000 1.0000000000 H 1 1.00 3.2331621100 1.0000000000 H 1 1.00 1.0777207000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Se 0 S 4 1.00 16815.984018 0.15026093310 7876.3343642 0.51528326100E-01 3787.8461342 0.41831261320 1868.7712507 0.47254509560 S 1 1.00 944.94788730 0.75926423190 S 1 1.00 489.21729790 1.0000000000 S 1 1.00 259.03220620 1.0000000000 S 1 1.00 140.10082300 1.0000000000 S 1 1.00 77.303788900 1.0000000000 S 1 1.00 43.454427700 1.0000000000 S 1 1.00 24.848672100 1.0000000000 S 1 1.00 14.432287600 1.0000000000 S 1 1.00 8.5000817000 1.0000000000 S 1 1.00 5.0679077000 1.0000000000 S 1 1.00 3.0534111000 1.0000000000 S 1 1.00 1.8556719000 1.0000000000 S 1 1.00 1.1354388000 1.0000000000 S 1 1.00 0.69814120000 1.0000000000 S 1 1.00 0.43052460000 1.0000000000 S 1 1.00 0.26575320000 1.0000000000 P 2 1.00 2975.3156289 0.16500430840 1282.6080248 0.36411930490 P 1 1.00 566.13493430 0.91661917390 P 1 1.00 255.46720990 1.0000000000 P 1 1.00 117.65560650 1.0000000000 P 1 1.00 55.204659200 1.0000000000 P 1 1.00 26.339069600 1.0000000000 P 1 1.00 12.753172700 1.0000000000 P 1 1.00 6.2534560000 1.0000000000 P 1 1.00 3.0985677000 1.0000000000 P 1 1.00 1.5479800000 1.0000000000 P 1 1.00 0.77791660000 1.0000000000 P 1 1.00 0.39232500000 1.0000000000 P 1 1.00 0.19809580000 1.0000000000 D 2 1.00 866.57283680 0.21373884750 311.48704580 0.97689083580 D 1 1.00 132.03531990 1.0000000000 D 1 1.00 60.209780500 1.0000000000 D 1 1.00 27.691545600 1.0000000000 D 1 1.00 12.405927900 1.0000000000 D 1 1.00 6.1052246000 1.0000000000 D 1 1.00 2.9644177000 1.0000000000 D 1 1.00 1.4596026000 1.0000000000 D 1 1.00 0.72660830000 1.0000000000 D 1 1.00 0.36459100000 1.0000000000 D 1 1.00 0.18381830000 1.0000000000 D 1 1.00 0.92825200000E-01 1.0000000000 F 2 1.00 271.85445940 0.27739752740 121.69636500 0.96075522990 F 1 1.00 55.785745300 1.0000000000 F 1 1.00 26.115694200 1.0000000000 F 1 1.00 12.449745600 1.0000000000 F 1 1.00 6.0252518000 1.0000000000 F 1 1.00 2.9509252000 1.0000000000 F 1 1.00 1.4577091000 1.0000000000 F 1 1.00 0.72383030000 1.0000000000 F 1 1.00 0.36004470000 1.0000000000 G 2 1.00 100.57878020 0.20006795080 38.140177200 0.97978202430 G 1 1.00 16.554291500 1.0000000000 G 1 1.00 7.4302135000 1.0000000000 G 1 1.00 3.3447284000 1.0000000000 G 1 1.00 1.3351146000 1.0000000000 G 1 1.00 0.61448600000 1.0000000000 H 1 1.00 9.6679431000 1.0000000000 H 1 1.00 3.2226477000 1.0000000000 H 1 1.00 1.0742159000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Br 0 S 4 1.00 18095.306651 0.14506290520 8408.8418054 0.57914268600E-01 4014.7685139 0.41229943020 1967.7342548 0.48231698540 S 1 1.00 989.10621810 0.75695587490 S 1 1.00 509.37696250 1.0000000000 S 1 1.00 268.45069660 1.0000000000 S 1 1.00 144.60619430 1.0000000000 S 1 1.00 79.512228000 1.0000000000 S 1 1.00 44.564895700 1.0000000000 S 1 1.00 25.422121000 1.0000000000 S 1 1.00 14.736715700 1.0000000000 S 1 1.00 8.6663048000 1.0000000000 S 1 1.00 5.1612221000 1.0000000000 S 1 1.00 3.1071865000 1.0000000000 S 1 1.00 1.8873939000 1.0000000000 S 1 1.00 1.1545163000 1.0000000000 S 1 1.00 0.70978000000 1.0000000000 S 1 1.00 0.43768780000 1.0000000000 S 1 1.00 0.27017490000 1.0000000000 P 2 1.00 3076.1003663 0.16516913640 1316.0389161 0.36872103550 P 1 1.00 577.11225560 0.91474802780 P 1 1.00 258.98790940 1.0000000000 P 1 1.00 118.73403350 1.0000000000 P 1 1.00 55.506313200 1.0000000000 P 1 1.00 26.407304600 1.0000000000 P 1 1.00 12.758945400 1.0000000000 P 1 1.00 6.2468981000 1.0000000000 P 1 1.00 3.0923127000 1.0000000000 P 1 1.00 1.5440040000 1.0000000000 P 1 1.00 0.77572730000 1.0000000000 P 1 1.00 0.39119680000 1.0000000000 P 1 1.00 0.19752610000 1.0000000000 D 2 1.00 826.57090330 0.26185277420 298.35450060 0.96510783060 D 1 1.00 133.24663470 1.0000000000 D 1 1.00 63.670862400 1.0000000000 D 1 1.00 29.183414800 1.0000000000 D 1 1.00 13.061101800 1.0000000000 D 1 1.00 6.4290003000 1.0000000000 D 1 1.00 3.1059673000 1.0000000000 D 1 1.00 1.5194996000 1.0000000000 D 1 1.00 0.75074290000 1.0000000000 D 1 1.00 0.37356830000 1.0000000000 D 1 1.00 0.18668630000 1.0000000000 D 1 1.00 0.93428100000E-01 1.0000000000 F 2 1.00 313.25257010 0.22693818380 120.08071100 0.97390916450 F 1 1.00 55.096696300 1.0000000000 F 1 1.00 27.041381900 1.0000000000 F 1 1.00 13.017646500 1.0000000000 F 1 1.00 6.2809991000 1.0000000000 F 1 1.00 2.8802464000 1.0000000000 F 1 1.00 1.3853710000 1.0000000000 F 1 1.00 0.73729230000 1.0000000000 F 1 1.00 0.36492270000 1.0000000000 G 2 1.00 112.13741210 0.19755964640 42.959550200 0.98029086810 G 1 1.00 18.858800200 1.0000000000 G 1 1.00 8.5794370000 1.0000000000 G 1 1.00 3.9274925000 1.0000000000 G 1 1.00 1.6240220000 1.0000000000 G 1 1.00 0.76155100000 1.0000000000 H 1 1.00 9.4347027000 1.0000000000 H 1 1.00 3.1449009000 1.0000000000 H 1 1.00 1.0483003000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Kr 0 S 4 1.00 20628.649582 0.14506290520 9586.0796582 0.57914268600E-01 4576.8361058 0.41229943020 2243.2170505 0.48231698540 S 1 1.00 1127.5810886 0.75695587490 S 1 1.00 580.68973725 1.0000000000 S 1 1.00 306.03379412 1.0000000000 S 1 1.00 164.85106150 1.0000000000 S 1 1.00 90.643939920 1.0000000000 S 1 1.00 50.803981098 1.0000000000 S 1 1.00 28.981217940 1.0000000000 S 1 1.00 16.799855898 1.0000000000 S 1 1.00 9.8795874720 1.0000000000 S 1 1.00 5.8837931940 1.0000000000 S 1 1.00 3.5421926100 1.0000000000 S 1 1.00 2.1516290460 1.0000000000 S 1 1.00 1.3161485820 1.0000000000 S 1 1.00 0.80914920000 1.0000000000 S 1 1.00 0.49896409200 1.0000000000 S 1 1.00 0.30799938600 1.0000000000 P 2 1.00 3506.7544176 0.16516913640 1500.2843644 0.36872103550 P 1 1.00 657.90797138 0.91474802780 P 1 1.00 295.24621672 1.0000000000 P 1 1.00 135.35679819 1.0000000000 P 1 1.00 63.277197048 1.0000000000 P 1 1.00 30.104327244 1.0000000000 P 1 1.00 14.545197756 1.0000000000 P 1 1.00 7.1214638340 1.0000000000 P 1 1.00 3.5252364780 1.0000000000 P 1 1.00 1.7601645600 1.0000000000 P 1 1.00 0.88432912200 1.0000000000 P 1 1.00 0.44596435200 1.0000000000 P 1 1.00 0.22517975400 1.0000000000 D 2 1.00 942.29082976 0.26185277420 340.12413068 0.96510783060 D 1 1.00 151.90116356 1.0000000000 D 1 1.00 72.584783136 1.0000000000 D 1 1.00 33.269092872 1.0000000000 D 1 1.00 14.889656052 1.0000000000 D 1 1.00 7.3290603420 1.0000000000 D 1 1.00 3.5408027220 1.0000000000 D 1 1.00 1.7322295440 1.0000000000 D 1 1.00 0.85584690600 1.0000000000 D 1 1.00 0.42586786200 1.0000000000 D 1 1.00 0.21282238200 1.0000000000 D 1 1.00 0.10650803400 1.0000000000 F 2 1.00 357.10792991 0.22693818380 136.89201054 0.97390916450 F 1 1.00 62.810233782 1.0000000000 F 1 1.00 30.827175366 1.0000000000 F 1 1.00 14.840117010 1.0000000000 F 1 1.00 7.1603389740 1.0000000000 F 1 1.00 3.2834808960 1.0000000000 F 1 1.00 1.5793229400 1.0000000000 F 1 1.00 0.84051322200 1.0000000000 F 1 1.00 0.41601187800 1.0000000000 G 2 1.00 127.83664979 0.19755964640 48.973887228 0.98029086810 G 1 1.00 21.499032228 1.0000000000 G 1 1.00 9.7805581800 1.0000000000 G 1 1.00 4.4773414500 1.0000000000 G 1 1.00 1.8513850800 1.0000000000 G 1 1.00 0.86816814000 1.0000000000 H 1 1.00 10.755561078 1.0000000000 H 1 1.00 3.5851870260 1.0000000000 H 1 1.00 1.1950623420 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rb 0 S 2 1.00 9.5346795000 0.12225820470 4.8140494000 -0.99249832810 S 1 1.00 2.5266538000 1.0000000000 S 1 1.00 1.3740211000 1.0000000000 S 1 1.00 0.77135760000 1.0000000000 S 1 1.00 0.44520580000 1.0000000000 S 1 1.00 0.26301080000 1.0000000000 S 1 1.00 0.15827560000 1.0000000000 S 1 1.00 0.96534000000E-01 1.0000000000 S 1 1.00 0.59358200000E-01 1.0000000000 S 1 1.00 0.36598600000E-01 1.0000000000 P 2 1.00 13.302411500 0.68175631000E-02 5.9531249000 -0.18169532550 P 1 1.00 2.7813521000 0.98333124100 P 1 1.00 1.3509777000 1.0000000000 P 1 1.00 0.67897790000 1.0000000000 P 1 1.00 0.35121430000 1.0000000000 P 1 1.00 0.18589740000 1.0000000000 P 1 1.00 0.10005750000 1.0000000000 P 1 1.00 0.54406400000E-01 1.0000000000 P 1 1.00 0.29684900000E-01 1.0000000000 D 2 1.00 6.5097165000 0.12139937060 3.1193471000 -0.99260374410 D 1 1.00 1.5396996000 1.0000000000 D 1 1.00 0.77916630000 1.0000000000 D 1 1.00 0.40219040000 1.0000000000 D 1 1.00 0.21061420000 1.0000000000 D 1 1.00 0.11126020000 1.0000000000 D 1 1.00 0.58947500000E-01 1.0000000000 F 1 1.00 0.79079850000 0.91315159890 F 1 1.00 0.31905040000 0.40762011410 F 1 1.00 0.70411300000E-01 1.0000000000 G 1 1.00 0.90732009000 1.0000000000 G 1 1.00 0.32440031000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sr 0 S 2 1.00 5.3293264000 0.82127224840 3.2886020000 -0.57053649660 S 1 1.00 2.0293587000 1.0000000000 S 1 1.00 1.2523157000 1.0000000000 S 1 1.00 0.77281460000 1.0000000000 S 1 1.00 0.47691650000 1.0000000000 S 1 1.00 0.29431600000 1.0000000000 S 1 1.00 0.18163050000 1.0000000000 S 1 1.00 0.11208990000 1.0000000000 S 1 1.00 0.69174400000E-01 1.0000000000 S 1 1.00 0.42689900000E-01 1.0000000000 P 2 1.00 13.723756100 0.18118277670 7.6217887000 -0.98344944020 P 1 1.00 4.2330144000 1.0000000000 P 1 1.00 2.3509875000 1.0000000000 P 1 1.00 1.3057423000 1.0000000000 P 1 1.00 0.72522030000 1.0000000000 P 1 1.00 0.40279730000 1.0000000000 P 1 1.00 0.22372070000 1.0000000000 P 1 1.00 0.12425890000 1.0000000000 P 1 1.00 0.69016000000E-01 1.0000000000 D 2 1.00 7.6111904000 0.11586698470 3.5334978000 -0.99326473910 D 1 1.00 1.7186455000 1.0000000000 D 1 1.00 0.86986100000 1.0000000000 D 1 1.00 0.45461860000 1.0000000000 D 1 1.00 0.24326420000 1.0000000000 D 1 1.00 0.13205880000 1.0000000000 D 1 1.00 0.72038200000E-01 1.0000000000 F 1 1.00 1.2064167000 0.78345164520 F 1 1.00 0.53935650000 0.62145274930 F 1 1.00 0.24453740000 1.0000000000 G 1 1.00 1.1921137500 1.0000000000 G 1 1.00 0.39737120000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Y 0 S 3 1.00 29.069272700 0.61894993000E-02 17.937801400 -0.50561890100E-01 11.069091500 0.27832141500 S 1 1.00 6.8306451000 -0.95802407210 S 1 1.00 4.2151955000 -0.46176320100E-01 S 1 1.00 2.6012328000 1.0000000000 S 1 1.00 1.6052605000 1.0000000000 S 1 1.00 0.99063990000 1.0000000000 S 1 1.00 0.61134940000 1.0000000000 S 1 1.00 0.37728160000 1.0000000000 S 1 1.00 0.23283260000 1.0000000000 S 1 1.00 0.14368880000 1.0000000000 S 1 1.00 0.88675200000E-01 1.0000000000 P 3 1.00 49.663355000 0.62102523000E-02 27.581345300 -0.31888912400E-01 15.318030700 0.11732808690 P 1 1.00 8.5074160000 -0.43304119700 P 1 1.00 4.7249672000 0.65511351960 P 1 1.00 2.6242516000 0.60702573930 P 1 1.00 1.4575277000 1.0000000000 P 1 1.00 0.80952830000 1.0000000000 P 1 1.00 0.44962470000 1.0000000000 P 1 1.00 0.24972990000 1.0000000000 P 1 1.00 0.13870500000 1.0000000000 P 1 1.00 0.77039600000E-01 1.0000000000 D 2 1.00 16.661479800 0.52904818700E-01 9.2533179000 -0.28805596840 D 1 1.00 5.1391386000 0.89781054470 D 1 1.00 2.8542428000 0.32887849580 D 1 1.00 1.5852510000 1.0000000000 D 1 1.00 0.88046180000 1.0000000000 D 1 1.00 0.48902060000 1.0000000000 D 1 1.00 0.27161070000 1.0000000000 D 1 1.00 0.15085800000 1.0000000000 D 1 1.00 0.83789600000E-01 1.0000000000 F 2 1.00 15.688602100 0.35030446000E-02 8.3260472000 -0.18549980600E-01 F 1 1.00 4.4187848000 0.14164133040 F 1 1.00 2.3448821000 -0.31799844550 F 1 1.00 1.1839648000 -0.85990002170 F 1 1.00 0.56879370000 -0.37286767320 F 1 1.00 0.30184780000 1.0000000000 F 1 1.00 0.15241110000 1.0000000000 F 1 1.00 0.80882200000E-01 1.0000000000 G 1 1.00 2.5096221000 0.11643007970 G 1 1.00 1.2671094000 0.48964455510 G 1 1.00 0.63977930000 0.66726907690 G 1 1.00 0.32303800000 0.54903936580 G 1 1.00 0.17143060000 1.0000000000 G 1 1.00 0.90986800000E-01 1.0000000000 H 1 1.00 1.4404342592 1.0000000000 H 1 1.00 0.42320717860 1.0000000000 H 1 1.00 0.12434050000 1.0000000000 I 1 1.00 0.70251630000 1.0000000000 I 1 1.00 0.20640299430 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Zr 0 S 3 1.00 10.140566400 0.88736807200E-01 6.2574482000 -0.63913005350 3.8613576000 0.76396240340 S 1 1.00 2.3828120000 1.0000000000 S 1 1.00 1.4704348000 1.0000000000 S 1 1.00 0.90741780000 1.0000000000 S 1 1.00 0.55998130000 1.0000000000 S 1 1.00 0.34557620000 1.0000000000 S 1 1.00 0.21326400000 1.0000000000 S 1 1.00 0.13161150000 1.0000000000 S 1 1.00 0.81221600000E-01 1.0000000000 S 1 1.00 0.50124600000E-01 1.0000000000 S 1 1.00 0.30933600000E-01 1.0000000000 P 3 1.00 51.030833600 0.13355930300E-01 28.340796600 -0.69479547800E-01 15.739812100 0.25759042160 P 1 1.00 8.7416674000 -0.96366041020 P 1 1.00 4.8550690000 1.0000000000 P 1 1.00 2.6965102000 1.0000000000 P 1 1.00 1.4976607000 1.0000000000 P 1 1.00 0.83181860000 1.0000000000 P 1 1.00 0.46200510000 1.0000000000 P 1 1.00 0.25660620000 1.0000000000 P 1 1.00 0.14252420000 1.0000000000 P 1 1.00 0.79160900000E-01 1.0000000000 D 2 1.00 17.117652700 0.37203766000E-01 9.5066635000 -0.26480042960 D 1 1.00 5.2798425000 0.94778983960 D 1 1.00 2.9323888000 -0.17375566790 D 1 1.00 1.6286534000 1.0000000000 D 1 1.00 0.90456790000 1.0000000000 D 1 1.00 0.50240950000 1.0000000000 D 1 1.00 0.27904710000 1.0000000000 D 1 1.00 0.15498830000 1.0000000000 D 1 1.00 0.86083700000E-01 1.0000000000 F 2 1.00 13.579958400 0.16395346900E-01 7.3343668000 -0.58300197000E-01 F 1 1.00 4.0210026000 -0.91815076300E-01 F 1 1.00 2.0302320000 0.70055330850 F 1 1.00 1.0775168000 0.70507257310 F 1 1.00 0.57188340000 1.0000000000 F 1 1.00 0.30348750000 1.0000000000 F 1 1.00 0.15323900000 1.0000000000 F 1 1.00 0.81321500000E-01 1.0000000000 G 1 1.00 4.0701890000 1.0000000000 G 1 1.00 1.9340867000 1.0000000000 G 1 1.00 0.92330320000 1.0000000000 G 1 1.00 0.45661780000 1.0000000000 G 1 1.00 0.23987950000 1.0000000000 G 1 1.00 0.10534020000 1.0000000000 H 1 1.00 2.2964877252 1.0000000000 H 1 1.00 1.1057649858 1.0000000000 H 1 1.00 0.53242880000 1.0000000000 I 1 1.00 0.91659021420 1.0000000000 I 1 1.00 0.44134066900 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nb 0 S 3 1.00 10.445925700 0.69295718700E-01 6.4458765000 -0.54193406960 3.9776333000 0.83755929200 S 1 1.00 2.4545647000 1.0000000000 S 1 1.00 1.5147135000 1.0000000000 S 1 1.00 0.93474250000 1.0000000000 S 1 1.00 0.57684390000 1.0000000000 S 1 1.00 0.35598250000 1.0000000000 S 1 1.00 0.21968590000 1.0000000000 S 1 1.00 0.13557460000 1.0000000000 S 1 1.00 0.83667400000E-01 1.0000000000 S 1 1.00 0.51634000000E-01 1.0000000000 S 1 1.00 0.31865100000E-01 1.0000000000 P 3 1.00 51.649358200 0.63876253000E-02 28.684304200 -0.34242154100E-01 15.930588100 0.18348195420 P 1 1.00 8.8476217000 -0.98240574390 P 1 1.00 4.9139154000 1.0000000000 P 1 1.00 2.7291936000 1.0000000000 P 1 1.00 1.5158132000 1.0000000000 P 1 1.00 0.84190070000 1.0000000000 P 1 1.00 0.46760490000 1.0000000000 P 1 1.00 0.25971640000 1.0000000000 P 1 1.00 0.14425170000 1.0000000000 P 1 1.00 0.80120400000E-01 1.0000000000 D 2 1.00 17.419079000 0.28374136500E-01 9.6740673000 -0.23232477930 D 1 1.00 5.3728157000 0.85305759750 D 1 1.00 2.9840255000 -0.46638271910 D 1 1.00 1.6573325000 1.0000000000 D 1 1.00 0.92049650000 1.0000000000 D 1 1.00 0.51125650000 1.0000000000 D 1 1.00 0.28396080000 1.0000000000 D 1 1.00 0.15771750000 1.0000000000 D 1 1.00 0.87599500000E-01 1.0000000000 F 2 1.00 15.115294700 0.22459531200E-01 8.0217891000 -0.80554868500E-01 F 1 1.00 4.2573095000 -0.55579057100E-01 F 1 1.00 2.1495450000 0.76154379460 F 1 1.00 1.1408405000 0.64028782580 F 1 1.00 0.60549190000 1.0000000000 F 1 1.00 0.32132290000 1.0000000000 F 1 1.00 0.16224460000 1.0000000000 F 1 1.00 0.86100600000E-01 1.0000000000 G 1 1.00 4.7948284000 1.0000000000 G 1 1.00 2.2705538000 1.0000000000 G 1 1.00 1.0823993000 1.0000000000 G 1 1.00 0.51847090000 1.0000000000 G 1 1.00 0.24906620000 1.0000000000 G 1 1.00 0.11976330000 1.0000000000 H 1 1.00 2.6601892559 1.0000000000 H 1 1.00 1.1823321177 1.0000000000 H 1 1.00 0.52549240000 1.0000000000 I 1 1.00 1.8753468691 1.0000000000 I 1 1.00 0.63608850000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Mo 0 S 3 1.00 19.244093500 0.89017767100E-01 11.874969600 -0.51332129000E-01 7.3278280000 -0.99470641380 S 1 1.00 4.5219423000 1.0000000000 S 1 1.00 2.7904935000 1.0000000000 S 1 1.00 1.7220372000 1.0000000000 S 1 1.00 1.0626954000 1.0000000000 S 1 1.00 0.65581170000 1.0000000000 S 1 1.00 0.40471820000 1.0000000000 S 1 1.00 0.24976350000 1.0000000000 S 1 1.00 0.15413700000 1.0000000000 S 1 1.00 0.95123100000E-01 1.0000000000 S 1 1.00 0.58703700000E-01 1.0000000000 P 3 1.00 55.309586900 0.62934612000E-02 30.717071300 -0.33988999900E-01 17.059539100 0.18358407980 P 1 1.00 9.4746250000 -0.98239606360 P 1 1.00 5.2621492000 1.0000000000 P 1 1.00 2.9226030000 1.0000000000 P 1 1.00 1.6232342000 1.0000000000 P 1 1.00 0.90156360000 1.0000000000 P 1 1.00 0.50074260000 1.0000000000 P 1 1.00 0.27812170000 1.0000000000 P 1 1.00 0.15447440000 1.0000000000 P 1 1.00 0.85798300000E-01 1.0000000000 D 2 1.00 9.6300117000 0.18087530870 5.3482381000 -0.98350603590 D 1 1.00 2.9703223000 1.0000000000 D 1 1.00 1.6496969000 1.0000000000 D 1 1.00 0.91624430000 1.0000000000 D 1 1.00 0.50888980000 1.0000000000 D 1 1.00 0.28264440000 1.0000000000 D 1 1.00 0.15698570000 1.0000000000 D 1 1.00 0.87193000000E-01 1.0000000000 D 1 1.00 0.48428800000E-01 1.0000000000 F 2 1.00 18.833031100 0.16803697200E-01 9.5085489000 -0.55424698000E-01 F 1 1.00 4.8008444000 -0.13570254310 F 1 1.00 2.4239795000 0.80561762550 F 1 1.00 1.2239023000 0.57376894300 F 1 1.00 0.64957630000 1.0000000000 F 1 1.00 0.34471760000 1.0000000000 F 1 1.00 0.17405720000 1.0000000000 F 1 1.00 0.92369400000E-01 1.0000000000 G 1 1.00 5.4241407000 0.36404733700E-01 G 1 1.00 2.5727409000 -0.66555942500 G 1 1.00 1.2203011000 -0.74545646900 G 1 1.00 0.57881810000 1.0000000000 G 1 1.00 0.27454890000 1.0000000000 G 1 1.00 0.13022610000 1.0000000000 H 1 1.00 3.1098489738 1.0000000000 H 1 1.00 1.4334019474 1.0000000000 H 1 1.00 0.66068840000 1.0000000000 I 1 1.00 2.1682827876 1.0000000000 I 1 1.00 0.77200630000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tc 0 S 3 1.00 20.080465100 0.78824279000E-02 12.391070100 0.12320487560 7.6463043000 -0.99234995140 S 1 1.00 4.7184714000 1.0000000000 S 1 1.00 2.9117717000 1.0000000000 S 1 1.00 1.7968790000 1.0000000000 S 1 1.00 1.1088814000 1.0000000000 S 1 1.00 0.68431400000 1.0000000000 S 1 1.00 0.42230780000 1.0000000000 S 1 1.00 0.26061850000 1.0000000000 S 1 1.00 0.16083600000 1.0000000000 S 1 1.00 0.10024990000 1.0000000000 S 1 1.00 0.50553700000E-01 1.0000000000 P 3 1.00 55.162513600 0.78295291000E-02 30.635391700 -0.28438549600E-01 17.014176200 0.13131831580 P 1 1.00 9.4494311000 -0.99090133080 P 1 1.00 5.2481566000 1.0000000000 P 1 1.00 2.9148315000 1.0000000000 P 1 1.00 1.6189179000 1.0000000000 P 1 1.00 0.89916630000 1.0000000000 P 1 1.00 0.49941110000 1.0000000000 P 1 1.00 0.27738210000 1.0000000000 P 1 1.00 0.15406360000 1.0000000000 P 1 1.00 0.85570100000E-01 1.0000000000 D 2 1.00 10.031509200 0.14019487730 5.5712185000 -0.99012392980 D 1 1.00 3.0941619000 1.0000000000 D 1 1.00 1.7184766000 1.0000000000 D 1 1.00 0.95444460000 1.0000000000 D 1 1.00 0.53010660000 1.0000000000 D 1 1.00 0.29442850000 1.0000000000 D 1 1.00 0.16353080000 1.0000000000 D 1 1.00 0.90828200000E-01 1.0000000000 D 1 1.00 0.50447900000E-01 1.0000000000 F 2 1.00 20.799549200 0.10801159550 10.501418000 -0.32664782210 F 1 1.00 5.3021417000 -0.93895404340 F 1 1.00 2.6770880000 1.0000000000 F 1 1.00 1.3517004000 1.0000000000 F 1 1.00 0.68250100000 1.0000000000 F 1 1.00 0.36219010000 1.0000000000 F 1 1.00 0.18287960000 1.0000000000 F 1 1.00 0.97051300000E-01 1.0000000000 G 1 1.00 5.8928531000 0.32874487600E-01 G 1 1.00 2.6977834000 -0.72173446250 G 1 1.00 1.2350907000 -0.69138891640 G 1 1.00 0.56545490000 1.0000000000 G 1 1.00 0.25888180000 1.0000000000 G 1 1.00 0.11852400000 1.0000000000 H 1 1.00 3.6896895342 1.0000000000 H 1 1.00 1.6637772958 1.0000000000 H 1 1.00 0.75024060000 1.0000000000 I 1 1.00 2.7751992433 1.0000000000 I 1 1.00 0.95962450000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ru 0 S 3 1.00 21.190796400 0.18569573100E-01 13.076223200 0.84919807400E-01 8.0690998000 -0.99621473450 S 1 1.00 4.9793750000 1.0000000000 S 1 1.00 3.0727755000 1.0000000000 S 1 1.00 1.8962358000 1.0000000000 S 1 1.00 1.1701960000 1.0000000000 S 1 1.00 0.72215260000 1.0000000000 S 1 1.00 0.44565890000 1.0000000000 S 1 1.00 0.27502920000 1.0000000000 S 1 1.00 0.16972930000 1.0000000000 S 1 1.00 0.10474560000 1.0000000000 S 1 1.00 0.64642100000E-01 1.0000000000 P 3 1.00 59.777294300 0.27582794000E-02 33.198284700 -0.11283131500E-01 18.437546700 -0.83664170300E-01 P 1 1.00 10.239950700 0.99642630910 P 1 1.00 5.6872065000 1.0000000000 P 1 1.00 3.1586802000 1.0000000000 P 1 1.00 1.7543532000 1.0000000000 P 1 1.00 0.97438860000 1.0000000000 P 1 1.00 0.54119080000 1.0000000000 P 1 1.00 0.30058740000 1.0000000000 P 1 1.00 0.16695230000 1.0000000000 P 1 1.00 0.92728700000E-01 1.0000000000 D 2 1.00 11.099656500 0.13394767170 6.0268465000 -0.99098840620 D 1 1.00 3.2897082000 1.0000000000 D 1 1.00 1.8039154000 1.0000000000 D 1 1.00 0.99304130000 1.0000000000 D 1 1.00 0.54841330000 1.0000000000 D 1 1.00 0.30362150000 1.0000000000 D 1 1.00 0.16839640000 1.0000000000 D 1 1.00 0.93497400000E-01 1.0000000000 D 1 1.00 0.51930400000E-01 1.0000000000 F 2 1.00 22.601536660 0.10801159550 12.110284600 -0.32664782210 F 1 1.00 6.4888647000 1.0000000000 F 1 1.00 3.0480059000 1.0000000000 F 1 1.00 1.4899979000 1.0000000000 F 1 1.00 0.66044410000 1.0000000000 F 1 1.00 0.36245940000 1.0000000000 F 1 1.00 0.18209620000 1.0000000000 F 1 1.00 0.97478800000E-01 1.0000000000 G 1 1.00 6.6553623000 0.44354986000E-01 G 1 1.00 3.0752028000 -0.71878611420 G 1 1.00 1.4209739000 -0.69381493010 G 1 1.00 0.65660740000 1.0000000000 G 1 1.00 0.30341000000 1.0000000000 G 1 1.00 0.14020240000 1.0000000000 H 1 1.00 4.3021889116 1.0000000000 H 1 1.00 1.8689379626 1.0000000000 H 1 1.00 0.81189580000 1.0000000000 I 1 1.00 2.9845462582 1.0000000000 I 1 1.00 0.98194130000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Rh 0 S 3 1.00 22.115812100 0.36594078100E-01 13.647023500 0.42157505100E-01 8.4213303000 -0.99844059320 S 1 1.00 5.1967335000 1.0000000000 S 1 1.00 3.2069076000 1.0000000000 S 1 1.00 1.9790098000 1.0000000000 S 1 1.00 1.2212772000 1.0000000000 S 1 1.00 0.75367580000 1.0000000000 S 1 1.00 0.46511270000 1.0000000000 S 1 1.00 0.28703470000 1.0000000000 S 1 1.00 0.17713830000 1.0000000000 S 1 1.00 0.10931800000 1.0000000000 S 1 1.00 0.67463800000E-01 1.0000000000 P 3 1.00 61.825854200 0.22638352100E-01 34.335985400 -0.96606487100E-01 19.069398900 0.77235423200E-01 P 1 1.00 10.590872500 0.99206319410 P 1 1.00 5.8821063000 1.0000000000 P 1 1.00 3.2669278000 1.0000000000 P 1 1.00 1.8144746000 1.0000000000 P 1 1.00 1.0077808000 1.0000000000 P 1 1.00 0.55973730000 1.0000000000 P 1 1.00 0.31088840000 1.0000000000 P 1 1.00 0.17267370000 1.0000000000 P 1 1.00 0.95906500000E-01 1.0000000000 D 2 1.00 12.442076800 0.13141365970 6.5758313000 -0.99132761990 D 1 1.00 3.5153400000 1.0000000000 D 1 1.00 1.8981390000 1.0000000000 D 1 1.00 1.0337097000 1.0000000000 D 1 1.00 0.56692860000 1.0000000000 D 1 1.00 0.31264570000 1.0000000000 D 1 1.00 0.17309910000 1.0000000000 D 1 1.00 0.96066400000E-01 1.0000000000 D 1 1.00 0.53357300000E-01 1.0000000000 F 2 1.00 14.445846400 0.52150940000E-03 7.0648583000 0.99999986400 F 1 1.00 3.3361511000 1.0000000000 F 1 1.00 1.6177066000 1.0000000000 F 1 1.00 0.68513030000 1.0000000000 F 1 1.00 0.37819810000 1.0000000000 F 1 1.00 0.18947840000 1.0000000000 F 1 1.00 0.10136770000 1.0000000000 F 1 1.00 0.55496100000E-01 1.0000000000 G 1 1.00 17.887411300 1.0000000000 G 1 1.00 3.3589032000 1.0000000000 G 1 1.00 1.5443903000 1.0000000000 G 1 1.00 0.71010730000 1.0000000000 G 1 1.00 0.32650910000 1.0000000000 G 1 1.00 0.11613800000 1.0000000000 H 1 1.00 4.8812211669 1.0000000000 H 1 1.00 2.0408373667 1.0000000000 H 1 1.00 0.85327360000 1.0000000000 I 1 1.00 3.5555108989 1.0000000000 I 1 1.00 1.1115830000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pd 0 S 3 1.00 37.955322200 0.34618844200E-01 23.421123800 -0.18525037730 14.452750100 0.19855029700 S 1 1.00 8.9186730000 0.96180123360 S 1 1.00 5.5037188000 1.0000000000 S 1 1.00 3.3963915000 1.0000000000 S 1 1.00 2.0959650000 1.0000000000 S 1 1.00 1.2934640000 1.0000000000 S 1 1.00 0.79822990000 1.0000000000 S 1 1.00 0.49261110000 1.0000000000 S 1 1.00 0.30400610000 1.0000000000 S 1 1.00 0.18761230000 1.0000000000 S 1 1.00 0.11578200000 1.0000000000 P 3 1.00 61.868317100 0.54165888500E-01 34.359567900 -0.26605836620 19.082496100 0.60682315240 P 1 1.00 10.598146500 0.74702387110 P 1 1.00 5.8861462000 1.0000000000 P 1 1.00 3.2691716000 1.0000000000 P 1 1.00 1.8157208000 1.0000000000 P 1 1.00 1.0084730000 1.0000000000 P 1 1.00 0.56012180000 1.0000000000 P 1 1.00 0.31110200000 1.0000000000 P 1 1.00 0.17279230000 1.0000000000 P 1 1.00 0.95972400000E-01 1.0000000000 D 2 1.00 20.533775400 0.78198698100E-01 11.403882200 -0.63265823900E-01 D 1 1.00 6.3335261000 -0.99492833870 D 1 1.00 3.5175975000 1.0000000000 D 1 1.00 1.9536793000 1.0000000000 D 1 1.00 1.0850900000 1.0000000000 D 1 1.00 0.60267400000 1.0000000000 D 1 1.00 0.33473570000 1.0000000000 D 1 1.00 0.18591890000 1.0000000000 D 1 1.00 0.10326320000 1.0000000000 F 2 1.00 22.745316700 0.21070402570 11.483810300 -0.96522099700 F 1 1.00 6.0939129000 0.15476511410 F 1 1.00 3.0768587000 1.0000000000 F 1 1.00 1.4781500000 1.0000000000 F 1 1.00 0.74634790000 1.0000000000 F 1 1.00 0.39607240000 1.0000000000 F 1 1.00 0.19998770000 1.0000000000 F 1 1.00 0.10613030000 1.0000000000 G 1 1.00 8.4529232000 0.49739639400E-01 G 1 1.00 4.3105639000 -0.61070402210 G 1 1.00 2.1764574000 -0.79029523950 G 1 1.00 1.0989391000 1.0000000000 G 1 1.00 0.55488310000 1.0000000000 G 1 1.00 0.28297770000 1.0000000000 H 1 1.00 5.3216627761 1.0000000000 H 1 1.00 2.1592147134 1.0000000000 H 1 1.00 0.87608110000 1.0000000000 I 1 1.00 3.8016977035 1.0000000000 I 1 1.00 1.1419372000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ag 0 S 3 1.00 20.932285600 0.26891310210 12.916703700 -0.92127685690 7.9706633000 0.28095319250 S 1 1.00 4.9186306000 1.0000000000 S 1 1.00 3.0352901000 1.0000000000 S 1 1.00 1.8731032000 1.0000000000 S 1 1.00 1.1559206000 1.0000000000 S 1 1.00 0.71334290000 1.0000000000 S 1 1.00 0.44022220000 1.0000000000 S 1 1.00 0.27167410000 1.0000000000 S 1 1.00 0.16765870000 1.0000000000 S 1 1.00 0.10346780000 1.0000000000 S 1 1.00 0.63853500000E-01 1.0000000000 P 3 1.00 59.345781100 0.54404972500E-01 32.958636800 -0.28081829870 18.304451900 0.95821771120 P 1 1.00 10.166031800 1.0000000000 P 1 1.00 5.6461523000 1.0000000000 P 1 1.00 3.1358787000 1.0000000000 P 1 1.00 1.7416890000 1.0000000000 P 1 1.00 0.96735480000 1.0000000000 P 1 1.00 0.53728410000 1.0000000000 P 1 1.00 0.29841750000 1.0000000000 P 1 1.00 0.16574710000 1.0000000000 P 1 1.00 0.92059300000E-01 1.0000000000 D 2 1.00 15.370354700 0.12284699680 7.5063300000 -0.99242562210 D 1 1.00 3.7725723000 1.0000000000 D 1 1.00 1.9451305000 1.0000000000 D 1 1.00 1.0253688000 1.0000000000 D 1 1.00 0.55061020000 1.0000000000 D 1 1.00 0.30002700000 1.0000000000 D 1 1.00 0.16522330000 1.0000000000 D 1 1.00 0.91572000000E-01 1.0000000000 D 1 1.00 0.50861000000E-01 1.0000000000 F 2 1.00 20.384174900 0.41391028200E-01 10.818019400 -0.21778276870 F 1 1.00 5.7406093000 0.23116862200 F 1 1.00 2.8984733000 0.94732175980 F 1 1.00 1.3247064000 1.0000000000 F 1 1.00 0.70307730000 1.0000000000 F 1 1.00 0.37310960000 1.0000000000 F 1 1.00 0.18839310000 1.0000000000 F 1 1.00 0.99977200000E-01 1.0000000000 G 1 1.00 9.2469927000 0.38723840900E-01 G 1 1.00 4.6688112000 -0.62290899640 G 1 1.00 2.3573410000 -0.78133529700 G 1 1.00 1.1902710000 1.0000000000 G 1 1.00 0.60099890000 1.0000000000 G 1 1.00 0.30346110000 1.0000000000 H 1 1.00 5.1689245728 1.0000000000 H 1 1.00 2.0892713979 1.0000000000 H 1 1.00 0.84448030000 1.0000000000 I 1 1.00 3.2573762650 1.0000000000 I 1 1.00 0.97348100000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cd 0 S 3 1.00 31.968165400 0.17554517100E-01 19.726623700 -0.19042677090 12.172941200 0.98154443800 S 1 1.00 7.5118217000 1.0000000000 S 1 1.00 4.6355499000 1.0000000000 S 1 1.00 2.8606371000 1.0000000000 S 1 1.00 1.7653428000 1.0000000000 S 1 1.00 1.0894301000 1.0000000000 S 1 1.00 0.67231530000 1.0000000000 S 1 1.00 0.41490550000 1.0000000000 S 1 1.00 0.25605150000 1.0000000000 S 1 1.00 0.15801790000 1.0000000000 S 1 1.00 0.97518300000E-01 1.0000000000 P 3 1.00 53.225259200 0.48748157200E-01 29.559506300 -0.26258805800 16.416654700 0.96367584230 P 1 1.00 9.1175761000 1.0000000000 P 1 1.00 5.0638464000 1.0000000000 P 1 1.00 2.8124654000 1.0000000000 P 1 1.00 1.5620630000 1.0000000000 P 1 1.00 0.86758840000 1.0000000000 P 1 1.00 0.48187230000 1.0000000000 P 1 1.00 0.26764070000 1.0000000000 P 1 1.00 0.14865300000 1.0000000000 P 1 1.00 0.82565000000E-01 1.0000000000 D 2 1.00 17.746880800 0.12284699680 9.8561192000 -0.99242562210 D 1 1.00 5.4739243000 1.0000000000 D 1 1.00 3.0401805000 1.0000000000 D 1 1.00 1.6885211000 1.0000000000 D 1 1.00 0.93781890000 1.0000000000 D 1 1.00 0.52087760000 1.0000000000 D 1 1.00 0.28930460000 1.0000000000 D 1 1.00 0.16068550000 1.0000000000 D 1 1.00 0.89248000000E-01 1.0000000000 F 2 1.00 17.940404400 0.11371763740 9.6174651000 -0.99351310960 F 1 1.00 5.0534869000 1.0000000000 F 1 1.00 2.5517851000 1.0000000000 F 1 1.00 1.1663405000 1.0000000000 F 1 1.00 0.62529160000 1.0000000000 F 1 1.00 0.32857620000 1.0000000000 F 1 1.00 0.16592290000 1.0000000000 F 1 1.00 0.87189200000E-01 1.0000000000 G 1 1.00 9.9761619000 0.36358315500E-01 G 1 1.00 5.0370019000 -0.63175254670 G 1 1.00 2.5432543000 -0.73380451170 G 1 1.00 1.2841446000 -0.24717955250 G 1 1.00 0.64839840000 1.0000000000 G 1 1.00 0.32739440000 1.0000000000 H 1 1.00 4.8827462892 1.0000000000 H 1 1.00 1.9223154192 1.0000000000 H 1 1.00 0.75680700000 1.0000000000 I 1 1.00 2.9029079055 1.0000000000 I 1 1.00 0.83762040000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** In 0 S 3 1.00 30.181222000 0.69329592000E-02 18.623952900 0.12380769240 11.492503100 -0.99228201100 S 1 1.00 7.0919290000 1.0000000000 S 1 1.00 4.3764339000 1.0000000000 S 1 1.00 2.7007344000 1.0000000000 S 1 1.00 1.6666644000 1.0000000000 S 1 1.00 1.0285336000 1.0000000000 S 1 1.00 0.63473450000 1.0000000000 S 1 1.00 0.39171330000 1.0000000000 S 1 1.00 0.24173880000 1.0000000000 S 1 1.00 0.14918510000 1.0000000000 S 1 1.00 0.92067200000E-01 1.0000000000 P 3 1.00 50.786138200 0.24418991200E-01 28.204901100 -0.18462039470 15.664338900 0.98250650010 P 1 1.00 8.6997506000 1.0000000000 P 1 1.00 4.8317887000 1.0000000000 P 1 1.00 2.6835803000 1.0000000000 P 1 1.00 1.4904793000 1.0000000000 P 1 1.00 0.82783000000 1.0000000000 P 1 1.00 0.45978980000 1.0000000000 P 1 1.00 0.25537570000 1.0000000000 P 1 1.00 0.14184080000 1.0000000000 P 1 1.00 0.78781300000E-01 1.0000000000 D 2 1.00 30.733784600 0.91984077200E-01 17.068585800 -0.99576047800 D 1 1.00 9.4795460000 1.0000000000 D 1 1.00 5.2648383000 1.0000000000 D 1 1.00 2.9240786000 1.0000000000 D 1 1.00 1.6240468000 1.0000000000 D 1 1.00 0.90201250000 1.0000000000 D 1 1.00 0.50099120000 1.0000000000 D 1 1.00 0.27825960000 1.0000000000 D 1 1.00 0.15455090000 1.0000000000 D 1 1.00 0.85840800000E-01 1.0000000000 F 2 1.00 39.295192900 0.37131114800E-01 17.861450900 -0.11762873630 F 1 1.00 3.8220893000 0.99236322020 F 1 1.00 1.7832282000 1.0000000000 F 1 1.00 0.66555390000 1.0000000000 F 1 1.00 0.34657980000 1.0000000000 F 1 1.00 0.15753630000 1.0000000000 F 1 1.00 0.82035300000E-01 1.0000000000 G 2 1.00 13.208971600 0.35837930000E-03 5.5040883000 0.68719610380 G 1 1.00 2.7790828000 1.0000000000 G 1 1.00 1.3893240000 1.0000000000 G 1 1.00 0.70852110000 1.0000000000 G 1 1.00 0.35775200000 1.0000000000 H 1 1.00 4.6768938958 1.0000000000 H 1 1.00 1.8270475140 1.0000000000 H 1 1.00 0.71374350000 0.76147015990 ! Weigend,Gulde,Pollak 2012 **** Sn 0 S 3 1.00 31.722785300 0.24729442900E-01 19.575206800 0.58573819200E-01 12.079504600 -0.99797673440 S 1 1.00 7.4541627000 1.0000000000 S 1 1.00 4.5999686000 1.0000000000 S 1 1.00 2.8386796000 1.0000000000 S 1 1.00 1.7517925000 1.0000000000 S 1 1.00 1.0810679000 1.0000000000 S 1 1.00 0.66715480000 1.0000000000 S 1 1.00 0.41172080000 1.0000000000 S 1 1.00 0.25408610000 1.0000000000 S 1 1.00 0.15680500000 1.0000000000 S 1 1.00 0.96769700000E-01 1.0000000000 P 3 1.00 52.985891900 0.19669697100E-01 29.426569800 -0.15863412330 16.342824900 0.98714148830 P 1 1.00 9.0765721000 1.0000000000 P 1 1.00 5.0410731000 1.0000000000 P 1 1.00 2.7998171000 1.0000000000 P 1 1.00 1.5550380000 1.0000000000 P 1 1.00 0.86368670000 1.0000000000 P 1 1.00 0.47970520000 1.0000000000 P 1 1.00 0.26643710000 1.0000000000 P 1 1.00 0.14798450000 1.0000000000 P 1 1.00 0.82193700000E-01 1.0000000000 D 2 1.00 32.020621500 0.55416097600E-01 17.783254900 -0.99846334740 D 1 1.00 9.8764587000 1.0000000000 D 1 1.00 5.4852794000 1.0000000000 D 1 1.00 3.0465111000 1.0000000000 D 1 1.00 1.6920464000 1.0000000000 D 1 1.00 0.93978020000 1.0000000000 D 1 1.00 0.52196790000 1.0000000000 D 1 1.00 0.28991040000 1.0000000000 D 1 1.00 0.16102200000 1.0000000000 D 1 1.00 0.89435000000E-01 1.0000000000 F 2 1.00 15.649368000 0.10305583480 8.5543315000 -0.83183255100E-01 F 1 1.00 3.8883324000 -0.99119122320 F 1 1.00 1.7381424000 1.0000000000 F 1 1.00 0.70483190000 1.0000000000 F 1 1.00 0.36517020000 1.0000000000 F 1 1.00 0.16598640000 1.0000000000 F 1 1.00 0.90732300000E-01 1.0000000000 G 2 1.00 11.764078300 0.35837930000E-03 5.9396890000 0.68719610380 G 1 1.00 2.9990230000 0.72647187590 G 1 1.00 1.5142697000 1.0000000000 G 1 1.00 0.76459430000 1.0000000000 G 1 1.00 0.38606500000 1.0000000000 H 1 1.00 4.3655731660 1.0000000000 H 1 1.00 1.7269119108 1.0000000000 H 1 1.00 0.68312330000 0.66981223480 ! Weigend,Gulde,Pollak 2012 **** Sb 0 S 3 1.00 33.292502100 0.11931560700E-01 20.543833300 0.12087807470 12.677226400 -0.99259565230 S 1 1.00 7.8230119000 1.0000000000 S 1 1.00 4.8275856000 1.0000000000 S 1 1.00 2.9791440000 1.0000000000 S 1 1.00 1.8384752000 1.0000000000 S 1 1.00 1.1345617000 1.0000000000 S 1 1.00 0.70016720000 1.0000000000 S 1 1.00 0.43209370000 1.0000000000 S 1 1.00 0.26665880000 1.0000000000 S 1 1.00 0.16456410000 1.0000000000 S 1 1.00 0.10155810000 1.0000000000 P 3 1.00 55.046120000 0.22065682400E-01 30.570750700 -0.17953659440 16.978276100 0.98350379610 P 1 1.00 9.4294927000 1.0000000000 P 1 1.00 5.2370830000 1.0000000000 P 1 1.00 2.9086812000 1.0000000000 P 1 1.00 1.6155019000 1.0000000000 P 1 1.00 0.89726900000 1.0000000000 P 1 1.00 0.49835730000 1.0000000000 P 1 1.00 0.27679690000 1.0000000000 P 1 1.00 0.15373850000 1.0000000000 P 1 1.00 0.85389600000E-01 1.0000000000 D 2 1.00 33.253287800 0.55416097600E-01 18.467839300 -0.99846334740 D 1 1.00 10.256663000 1.0000000000 D 1 1.00 5.6964408000 1.0000000000 D 1 1.00 3.1637896000 1.0000000000 D 1 1.00 1.7571834000 1.0000000000 D 1 1.00 0.97595800000 1.0000000000 D 1 1.00 0.54206160000 1.0000000000 D 1 1.00 0.30107080000 1.0000000000 D 1 1.00 0.16722070000 1.0000000000 D 1 1.00 0.92877900000E-01 1.0000000000 F 2 1.00 22.188422600 0.52150940000E-03 10.951232000 0.99999986400 F 1 1.00 5.4050467000 1.0000000000 F 1 1.00 2.7237062000 1.0000000000 F 1 1.00 1.3464517000 1.0000000000 F 1 1.00 0.67937140000 1.0000000000 F 1 1.00 0.34981640000 1.0000000000 F 1 1.00 0.17661790000 1.0000000000 G 2 1.00 12.159108600 0.52150940000E-03 6.2005313000 0.99999986400 G 1 1.00 3.1307255000 1.0000000000 G 1 1.00 1.5313478000 1.0000000000 G 1 1.00 0.76697030000 1.0000000000 G 1 1.00 0.38726470000 1.0000000000 H 1 1.00 4.8054063054 1.0000000000 H 1 1.00 1.8763637700 1.0000000000 H 1 1.00 0.73266250000 0.58372425990 ! Weigend,Gulde,Pollak 2012 **** Te 0 S 3 1.00 34.641854800 0.16971460000E-01 21.376479500 0.82823718700E-01 13.191037300 -0.99641969130 S 1 1.00 8.1400804000 1.0000000000 S 1 1.00 5.0232488000 1.0000000000 S 1 1.00 3.0998894000 1.0000000000 S 1 1.00 1.9129890000 1.0000000000 S 1 1.00 1.1805457000 1.0000000000 S 1 1.00 0.72854510000 1.0000000000 S 1 1.00 0.44960660000 1.0000000000 S 1 1.00 0.27746660000 1.0000000000 S 1 1.00 0.17123390000 1.0000000000 S 1 1.00 0.10567430000 1.0000000000 P 3 1.00 124.04982150 0.52019668100E-01 68.914598500 -0.26447572600 38.297468500 0.96298834080 P 1 1.00 21.296455700 1.0000000000 P 1 1.00 11.857492000 1.0000000000 P 1 1.00 6.6185914000 1.0000000000 P 1 1.00 3.7127721000 1.0000000000 P 1 1.00 2.0621179000 1.0000000000 P 1 1.00 1.1453327000 1.0000000000 P 1 1.00 0.63613890000 1.0000000000 P 1 1.00 0.35332430000 1.0000000000 P 1 1.00 0.19624360000 1.0000000000 D 2 1.00 34.274072200 0.52150940000E-03 18.983206200 0.99999986400 D 1 1.00 10.520316400 1.0000000000 D 1 1.00 5.8332891000 1.0000000000 D 1 1.00 3.2358896000 1.0000000000 D 1 1.00 1.7957231000 1.0000000000 D 1 1.00 0.99682860000 1.0000000000 D 1 1.00 0.55348640000 1.0000000000 D 1 1.00 0.30737520000 1.0000000000 D 1 1.00 0.17071660000 1.0000000000 D 1 1.00 0.94819500000E-01 1.0000000000 F 2 1.00 22.489394700 0.52150940000E-03 11.355329200 0.99999986400 F 1 1.00 5.7335545000 1.0000000000 F 1 1.00 2.8950095000 1.0000000000 F 1 1.00 1.4329622000 1.0000000000 F 1 1.00 0.72354110000 1.0000000000 F 1 1.00 0.37267910000 1.0000000000 F 1 1.00 0.18817610000 1.0000000000 G 2 1.00 12.785369400 0.52150940000E-03 6.5198927000 0.99999986400 G 1 1.00 3.2919751000 1.0000000000 G 1 1.00 1.6457301000 1.0000000000 G 1 1.00 0.83928180000 1.0000000000 G 1 1.00 0.42377680000 1.0000000000 H 1 1.00 4.9742396690 1.0000000000 H 1 1.00 1.8594927738 1.0000000000 H 1 1.00 0.69512400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** I 0 S 3 1.00 78.663624500 0.22672393800E-01 48.541031400 -0.18152349840 29.953788800 0.98312521180 S 1 1.00 18.484236200 1.0000000000 S 1 1.00 11.406633900 1.0000000000 S 1 1.00 7.0391304000 1.0000000000 S 1 1.00 4.3439548000 1.0000000000 S 1 1.00 2.6807457000 1.0000000000 S 1 1.00 1.6543571000 1.0000000000 S 1 1.00 1.0209523000 1.0000000000 S 1 1.00 0.63006230000 1.0000000000 S 1 1.00 0.38883260000 1.0000000000 S 1 1.00 0.23996180000 1.0000000000 P 3 1.00 58.564943900 0.47818500000E-04 32.524986300 0.91692464400E-01 18.063612600 -0.99578737170 P 1 1.00 10.032273100 1.0000000000 P 1 1.00 5.5718636000 1.0000000000 P 1 1.00 3.0946187000 1.0000000000 P 1 1.00 1.7187729000 1.0000000000 P 1 1.00 0.95462700000 1.0000000000 P 1 1.00 0.53021480000 1.0000000000 P 1 1.00 0.29449110000 1.0000000000 P 1 1.00 0.16356630000 1.0000000000 P 1 1.00 0.90848100000E-01 1.0000000000 D 2 1.00 36.660416700 0.38284697300E-01 20.124038000 0.99926687220 D 1 1.00 11.073863500 1.0000000000 D 1 1.00 6.1069764000 1.0000000000 D 1 1.00 3.3742113000 1.0000000000 D 1 1.00 1.8672931000 1.0000000000 D 1 1.00 1.0347167000 1.0000000000 D 1 1.00 0.57394910000 1.0000000000 D 1 1.00 0.31859720000 1.0000000000 D 1 1.00 0.17692960000 1.0000000000 D 1 1.00 0.98270400000E-01 1.0000000000 F 2 1.00 23.924298800 0.52150940000E-03 12.079185400 0.99999986400 F 1 1.00 6.0988158000 1.0000000000 F 1 1.00 3.0793646000 1.0000000000 F 1 1.00 1.5241930000 1.0000000000 F 1 1.00 0.76960140000 1.0000000000 F 1 1.00 0.39640310000 1.0000000000 F 1 1.00 0.20015500000 1.0000000000 G 2 1.00 13.390088800 0.36144881600E-01 6.8285453000 0.99934656030 G 1 1.00 3.4478960000 1.0000000000 G 1 1.00 1.5914891000 1.0000000000 G 1 1.00 0.70044760000 1.0000000000 G 1 1.00 0.23952740000 1.0000000000 H 1 1.00 6.0092723096 1.0000000000 H 1 1.00 2.1631969278 1.0000000000 H 1 1.00 0.77870010000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Xe 0 S 3 1.00 90.463168175 0.22672393800E-01 55.822186110 -0.18152349840 34.446857120 0.98312521180 S 1 1.00 21.256871630 1.0000000000 S 1 1.00 13.117628985 1.0000000000 S 1 1.00 8.0949999600 1.0000000000 S 1 1.00 4.9955480200 1.0000000000 S 1 1.00 3.0828575550 1.0000000000 S 1 1.00 1.9025106650 1.0000000000 S 1 1.00 1.1740951450 1.0000000000 S 1 1.00 0.72457164500 1.0000000000 S 1 1.00 0.44715749000 1.0000000000 S 1 1.00 0.27595607000 1.0000000000 P 3 1.00 67.349685485 0.47818500000E-04 37.403734245 0.91692464400E-01 20.773154490 -0.99578737170 P 1 1.00 11.537114065 1.0000000000 P 1 1.00 6.4076431400 1.0000000000 P 1 1.00 3.5588115050 1.0000000000 P 1 1.00 1.9765888350 1.0000000000 P 1 1.00 1.0978210500 1.0000000000 P 1 1.00 0.60974702000 1.0000000000 P 1 1.00 0.33866476500 1.0000000000 P 1 1.00 0.18810124500 1.0000000000 P 1 1.00 0.10447531500 1.0000000000 D 2 1.00 42.159479205 0.38284697300E-01 23.142643700 0.99926687220 D 1 1.00 12.734943025 1.0000000000 D 1 1.00 7.0230228600 1.0000000000 D 1 1.00 3.8803429950 1.0000000000 D 1 1.00 2.1473870650 1.0000000000 D 1 1.00 1.1899242050 1.0000000000 D 1 1.00 0.66004146500 1.0000000000 D 1 1.00 0.36638678000 1.0000000000 D 1 1.00 0.20346904000 1.0000000000 D 1 1.00 0.11301096000 1.0000000000 F 2 1.00 27.512943620 0.52150940000E-03 13.891063210 0.99999986400 F 1 1.00 7.0136381700 1.0000000000 F 1 1.00 3.5412692900 1.0000000000 F 1 1.00 1.7528219500 1.0000000000 F 1 1.00 0.88504161000 1.0000000000 F 1 1.00 0.45586356500 1.0000000000 F 1 1.00 0.23017825000 1.0000000000 G 2 1.00 15.398602120 0.36144881600E-01 7.8528270950 0.99934656030 G 1 1.00 3.9650804000 1.0000000000 G 1 1.00 1.8302124650 1.0000000000 G 1 1.00 0.80551474000 1.0000000000 G 1 1.00 0.27545651000 1.0000000000 H 1 1.00 6.9106631560 1.0000000000 H 1 1.00 2.4876764670 1.0000000000 H 1 1.00 0.89550511500 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cs 0 S 1 1.00 4.9584535000 0.14849820060 S 1 1.00 2.9755412000 -0.98891267790 S 1 1.00 1.7960138000 1.0000000000 S 1 1.00 1.0896642000 1.0000000000 S 1 1.00 0.66408820000 1.0000000000 S 1 1.00 0.40627100000 1.0000000000 S 1 1.00 0.24932520000 1.0000000000 S 1 1.00 0.15338320000 1.0000000000 S 1 1.00 0.94525400000E-01 1.0000000000 S 1 1.00 0.58314400000E-01 1.0000000000 S 1 1.00 0.35987800000E-01 1.0000000000 P 2 1.00 6.5895312000 0.12309425200 3.5704708000 -0.99239498440 P 1 1.00 1.9457743000 1.0000000000 P 1 1.00 1.0656984000 1.0000000000 P 1 1.00 0.58617180000 1.0000000000 P 1 1.00 0.32354460000 1.0000000000 P 1 1.00 0.17907220000 1.0000000000 P 1 1.00 0.99304800000E-01 1.0000000000 P 1 1.00 0.55134400000E-01 1.0000000000 P 1 1.00 0.30622800000E-01 1.0000000000 D 2 1.00 3.7189918000 0.16355557570 2.0654526000 -0.83812552780 D 1 1.00 1.1471363000 0.52037983560 D 1 1.00 0.63712230000 1.0000000000 D 1 1.00 0.35386430000 1.0000000000 D 1 1.00 0.19654190000 1.0000000000 D 1 1.00 0.10916320000 1.0000000000 D 1 1.00 0.60631500000E-01 1.0000000000 F 2 1.00 1.6762353000 0.14877970350 0.83960780000 -0.53651085210 F 1 1.00 0.38623960000 -0.82168090180 F 1 1.00 0.20328130000 -0.12190652570 F 1 1.00 0.63022500000E-01 1.0000000000 G 1 1.00 0.87829850000 0.34702105310 G 1 1.00 0.39922660000 0.91282597700 H 1 1.00 0.41411400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ba 0 S 1 1.00 5.0222099000 1.0000000000 S 1 1.00 3.0993849000 1.0000000000 S 1 1.00 1.9127784000 1.0000000000 S 1 1.00 1.1804873000 1.0000000000 S 1 1.00 0.72855860000 1.0000000000 S 1 1.00 0.44964850000 1.0000000000 S 1 1.00 0.27751490000 1.0000000000 S 1 1.00 0.17127860000 1.0000000000 S 1 1.00 0.10571150000 1.0000000000 S 1 1.00 0.65244300000E-01 1.0000000000 S 1 1.00 0.40268400000E-01 1.0000000000 P 2 1.00 13.538157300 0.27419017000E-01 7.4438034000 -0.21458356970 P 1 1.00 4.1025548000 0.97632068970 P 1 1.00 2.2657055000 1.0000000000 P 1 1.00 1.2534489000 1.0000000000 P 1 1.00 0.69442900000 1.0000000000 P 1 1.00 0.38515030000 1.0000000000 P 1 1.00 0.21378480000 1.0000000000 P 1 1.00 0.11872170000 1.0000000000 P 1 1.00 0.65940500000E-01 1.0000000000 D 2 1.00 11.599879300 0.12584482360 4.7899780000 -0.99204993840 D 1 1.00 2.1032464000 1.0000000000 D 1 1.00 0.97400630000 1.0000000000 D 1 1.00 0.47108870000 1.0000000000 D 1 1.00 0.23531090000 1.0000000000 D 1 1.00 0.11989540000 1.0000000000 D 1 1.00 0.61499900000E-01 1.0000000000 F 2 1.00 1.8926723000 0.24086326220 0.95562330000 -0.53245901660 F 1 1.00 0.48728880000 -0.81146305190 F 1 1.00 0.24604450000 1.0000000000 F 1 1.00 0.13057200000 1.0000000000 G 1 1.00 1.0831155000 0.21588790370 G 1 1.00 0.49232520000 0.97641815480 H 1 1.00 0.49892470000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** La 0 S 3 1.00 14.412945500 0.15761026100E-01 8.8938089000 -0.12920718100 5.4882079000 0.99149235720 S 1 1.00 3.3867279000 1.0000000000 S 1 1.00 2.0899519000 1.0000000000 S 1 1.00 1.2897270000 1.0000000000 S 1 1.00 0.79591020000 1.0000000000 S 1 1.00 0.49117290000 1.0000000000 S 1 1.00 0.30311540000 1.0000000000 S 1 1.00 0.18706140000 1.0000000000 S 1 1.00 0.11544160000 1.0000000000 S 1 1.00 0.71242900000E-01 1.0000000000 S 1 1.00 0.43966400000E-01 1.0000000000 P 4 1.00 45.102144800 0.37455417000E-02 25.048203700 -0.18748898100E-01 13.911183400 0.68446798500E-01 7.7260730000 -0.25732760020 P 1 1.00 4.2910141000 0.96370742020 P 1 1.00 2.3832336000 1.0000000000 P 1 1.00 1.3236646000 1.0000000000 P 1 1.00 0.73517910000 1.0000000000 P 1 1.00 0.40833000000 1.0000000000 P 1 1.00 0.22679400000 1.0000000000 P 1 1.00 0.12596600000 1.0000000000 P 1 1.00 0.69964100000E-01 1.0000000000 D 3 1.00 14.103506100 0.25368504700E-01 7.8326476000 -0.18086018130 4.3500934000 0.98318158740 D 1 1.00 2.4159953000 1.0000000000 D 1 1.00 1.3418380000 1.0000000000 D 1 1.00 0.74526310000 1.0000000000 D 1 1.00 0.41392690000 1.0000000000 D 1 1.00 0.22990110000 1.0000000000 D 1 1.00 0.12769120000 1.0000000000 D 1 1.00 0.70922300000E-01 1.0000000000 D 1 1.00 0.39391700000E-01 1.0000000000 F 3 1.00 13.339060300 0.14863837800E-01 7.3779832000 -0.47392330600E-01 3.9255167000 -0.43164343000E-02 F 1 1.00 1.9820205000 0.99875642760 F 1 1.00 1.0113864000 1.0000000000 F 1 1.00 0.50529940000 1.0000000000 F 1 1.00 0.26815260000 1.0000000000 F 1 1.00 0.13539750000 1.0000000000 F 1 1.00 0.71853300000E-01 1.0000000000 G 2 1.00 2.2683344000 0.11047265010 1.1047896000 -0.39724664020 G 1 1.00 0.53809880000 -0.91103836380 G 1 1.00 0.26209010000 1.0000000000 G 1 1.00 0.12765590000 1.0000000000 H 1 1.00 1.0590148831 1.0000000000 H 1 1.00 0.38594853010 1.0000000000 H 1 1.00 0.14065550000 1.0000000000 I 1 1.00 0.54912480000 1.0000000000 I 1 1.00 0.20012363630 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Hf 0 S 3 1.00 30.593534100 0.17226233300E-01 18.878378700 -0.91129807700E-01 11.649504600 -0.99569001960 S 1 1.00 7.1888133000 1.0000000000 S 1 1.00 4.4362213000 1.0000000000 S 1 1.00 2.7105245000 1.0000000000 S 1 1.00 1.6894331000 1.0000000000 S 1 1.00 1.0425846000 1.0000000000 S 1 1.00 0.64340580000 1.0000000000 S 1 1.00 0.39706460000 1.0000000000 S 1 1.00 0.24504130000 1.0000000000 S 1 1.00 0.15122320000 1.0000000000 S 1 1.00 0.94258200000E-01 1.0000000000 P 4 1.00 51.615952700 0.16844679800E-01 28.665752000 -0.30794120100E-01 15.920284600 -0.12290240540 8.8418993000 0.99179785120 P 1 1.00 4.9107372000 1.0000000000 P 1 1.00 2.7274284000 1.0000000000 P 1 1.00 1.5148329000 1.0000000000 P 1 1.00 0.84135620000 1.0000000000 P 1 1.00 0.46730250000 1.0000000000 P 1 1.00 0.25954840000 1.0000000000 P 1 1.00 0.14415840000 1.0000000000 P 1 1.00 0.80068600000E-01 1.0000000000 D 3 1.00 31.354989600 0.16648514600E-01 17.413583600 -0.18012848740 9.6711508000 0.98350218860 D 1 1.00 5.3712536000 1.0000000000 D 1 1.00 2.9831814000 1.0000000000 D 1 1.00 1.6568728000 1.0000000000 D 1 1.00 0.92024440000 1.0000000000 D 1 1.00 0.51111740000 1.0000000000 D 1 1.00 0.28388390000 1.0000000000 D 1 1.00 0.15767480000 1.0000000000 D 1 1.00 0.87575800000E-01 1.0000000000 F 3 1.00 16.564910300 0.48665869000E-02 8.7919531000 0.25523554500E-01 4.6664971000 -0.29358821980 F 1 1.00 2.4765712000 0.47727716750 F 1 1.00 1.2505765000 0.82785102960 F 1 1.00 0.60085250000 1.0000000000 F 1 1.00 0.31889140000 1.0000000000 F 1 1.00 0.16103230000 1.0000000000 F 1 1.00 0.85465500000E-01 1.0000000000 G 2 1.00 1.5792081000 0.70770606820 0.71210710000 0.70650698580 G 1 1.00 0.33899560000 1.0000000000 G 1 1.00 0.17817700000 1.0000000000 G 1 1.00 0.95554200000E-01 1.0000000000 H 1 1.00 1.3605079461 1.0000000000 H 1 1.00 0.66446351790 1.0000000000 H 1 1.00 0.32451980000 1.0000000000 I 1 1.00 0.88761101470 1.0000000000 I 1 1.00 0.34138902000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ta 0 S 3 1.00 29.633097600 0.10192172930 18.287475300 -0.53866869350 11.285951300 -0.83633007820 S 1 1.00 6.9651355000 1.0000000000 S 1 1.00 4.2986018000 1.0000000000 S 1 1.00 2.6529580000 1.0000000000 S 1 1.00 1.6373379000 1.0000000000 S 1 1.00 1.0105325000 1.0000000000 S 1 1.00 0.62368540000 1.0000000000 S 1 1.00 0.38493150000 1.0000000000 S 1 1.00 0.23757630000 1.0000000000 S 1 1.00 0.14663040000 1.0000000000 S 1 1.00 0.90499300000E-01 1.0000000000 P 4 1.00 51.126648600 0.14526364800E-01 28.394009000 -0.50093701600E-01 15.769365000 -0.69234649900E-01 8.7580806000 0.99623600070 P 1 1.00 4.8641848000 1.0000000000 P 1 1.00 2.7015732000 1.0000000000 P 1 1.00 1.5004727000 1.0000000000 P 1 1.00 0.83338040000 1.0000000000 P 1 1.00 0.46287260000 1.0000000000 P 1 1.00 0.25708800000 1.0000000000 P 1 1.00 0.14279180000 1.0000000000 P 1 1.00 0.79309500000E-01 1.0000000000 D 3 1.00 31.228929000 0.47648328000E-02 17.343573500 -0.12930576130 9.6322686000 0.99159332210 D 1 1.00 5.3496588000 1.0000000000 D 1 1.00 2.9711877000 1.0000000000 D 1 1.00 1.6502115000 1.0000000000 D 1 1.00 0.91654460000 1.0000000000 D 1 1.00 0.50906250000 1.0000000000 D 1 1.00 0.28274250000 1.0000000000 D 1 1.00 0.15704090000 1.0000000000 D 1 1.00 0.87223700000E-01 1.0000000000 F 3 1.00 16.518277900 0.32302230700E-01 8.7663617000 0.46528942200E-01 4.6524677000 -0.99839452290 F 1 1.00 2.4688888000 1.0000000000 F 1 1.00 1.2465776000 1.0000000000 F 1 1.00 0.59887380000 1.0000000000 F 1 1.00 0.31781080000 1.0000000000 F 1 1.00 0.16047120000 1.0000000000 F 1 1.00 0.85159600000E-01 1.0000000000 G 2 1.00 4.3429090000 0.82908374500E-01 1.9487777000 -0.64602375550 G 1 1.00 0.88841830000 -0.75880136320 G 1 1.00 0.40893070000 1.0000000000 G 1 1.00 0.18883530000 1.0000000000 H 1 1.00 1.8596238124 1.0000000000 H 1 1.00 0.92087561030 1.0000000000 H 1 1.00 0.45601260000 1.0000000000 I 1 1.00 1.4787172884 1.0000000000 I 1 1.00 0.57932150000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** W 0 S 3 1.00 33.394548700 0.11902686000E-01 20.606803300 -0.86291958300E-01 12.716084000 0.99619878740 S 1 1.00 7.8469907000 1.0000000000 S 1 1.00 4.8423829000 1.0000000000 S 1 1.00 2.9882755000 1.0000000000 S 1 1.00 1.8441104000 1.0000000000 S 1 1.00 1.1380393000 1.0000000000 S 1 1.00 0.70231330000 1.0000000000 S 1 1.00 0.43341810000 1.0000000000 S 1 1.00 0.26747620000 1.0000000000 S 1 1.00 0.16506850000 1.0000000000 S 1 1.00 0.10186940000 1.0000000000 P 4 1.00 55.104566900 0.20664396000E-02 30.603210100 -0.16963790600E-01 16.996303300 0.18229537210 9.4395047000 -0.98309529390 P 1 1.00 5.2426436000 1.0000000000 P 1 1.00 2.9117696000 1.0000000000 P 1 1.00 1.6172172000 1.0000000000 P 1 1.00 0.89822170000 1.0000000000 P 1 1.00 0.49888650000 1.0000000000 P 1 1.00 0.27709080000 1.0000000000 P 1 1.00 0.15390180000 1.0000000000 P 1 1.00 0.85480200000E-01 1.0000000000 D 3 1.00 33.343423600 0.23043695500E-01 18.517897900 -0.18275642520 10.284464500 0.98288813050 D 1 1.00 5.7118815000 1.0000000000 D 1 1.00 3.1723653000 1.0000000000 D 1 1.00 1.7619464000 1.0000000000 D 1 1.00 0.97860340000 1.0000000000 D 1 1.00 0.54353090000 1.0000000000 D 1 1.00 0.30188690000 1.0000000000 D 1 1.00 0.16767400000 1.0000000000 D 1 1.00 0.93129600000E-01 1.0000000000 F 3 1.00 17.808496200 0.81000935000E-02 9.4510893000 0.11377197310 5.0158651000 -0.99347386810 F 1 1.00 2.6617301000 1.0000000000 F 1 1.00 1.3439460000 1.0000000000 F 1 1.00 0.64565090000 1.0000000000 F 1 1.00 0.34263450000 1.0000000000 F 1 1.00 0.17300540000 1.0000000000 F 1 1.00 0.91811200000E-01 1.0000000000 G 2 1.00 5.1525981000 0.86714712100E-01 2.1057046000 -0.66418892670 G 1 1.00 1.0293996000 -0.74251843640 G 1 1.00 0.50795040000 1.0000000000 G 1 1.00 0.24264920000 1.0000000000 H 1 1.00 2.5216016387 1.0000000000 H 1 1.00 1.2315342315 1.0000000000 H 1 1.00 0.60147350000 1.0000000000 I 1 1.00 1.8799249398 1.0000000000 I 1 1.00 0.72304810000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Re 0 S 3 1.00 35.144314100 0.14774567200E-01 21.687272700 -0.12067677490 13.383199600 0.99258190000 S 1 1.00 8.2588509000 1.0000000000 S 1 1.00 5.0966341000 1.0000000000 S 1 1.00 3.1452196000 1.0000000000 S 1 1.00 1.9409827000 1.0000000000 S 1 1.00 1.1978296000 1.0000000000 S 1 1.00 0.73921480000 1.0000000000 S 1 1.00 0.45619230000 1.0000000000 S 1 1.00 0.28153120000 1.0000000000 S 1 1.00 0.17374240000 1.0000000000 S 1 1.00 0.10722230000 1.0000000000 P 4 1.00 57.807965700 0.30219040000E-02 32.104586300 -0.23903891400E-01 17.830132300 0.18682811870 9.9026015000 -0.98209710630 P 1 1.00 5.4998447000 1.0000000000 P 1 1.00 3.0546193000 1.0000000000 P 1 1.00 1.6965570000 1.0000000000 P 1 1.00 0.94228800000 1.0000000000 P 1 1.00 0.52336160000 1.0000000000 P 1 1.00 0.29068470000 1.0000000000 P 1 1.00 0.16145210000 1.0000000000 P 1 1.00 0.89673800000E-01 1.0000000000 D 3 1.00 34.724939400 0.24082314800E-01 19.285148700 -0.18384525100 10.710580000 0.98266014770 D 1 1.00 5.9485415000 1.0000000000 D 1 1.00 3.3038057000 1.0000000000 D 1 1.00 1.8349490000 1.0000000000 D 1 1.00 1.0191498000 1.0000000000 D 1 1.00 0.56605100000 1.0000000000 D 1 1.00 0.31439490000 1.0000000000 D 1 1.00 0.17462120000 1.0000000000 D 1 1.00 0.96988200000E-01 1.0000000000 F 3 1.00 18.833300300 0.11086000920 9.9949598000 -0.63927466200E-01 5.3045071000 -0.99177786700 F 1 1.00 2.8149014000 1.0000000000 F 1 1.00 1.4212844000 1.0000000000 F 1 1.00 0.68280540000 1.0000000000 F 1 1.00 0.36235170000 1.0000000000 F 1 1.00 0.18296110000 1.0000000000 F 1 1.00 0.97094600000E-01 1.0000000000 G 2 1.00 5.0062556000 0.12338054120 2.3814167000 -0.65763010790 G 1 1.00 1.1688655000 -0.74316881210 G 1 1.00 0.58488060000 1.0000000000 G 1 1.00 0.29457600000 1.0000000000 H 1 1.00 2.1916911287 1.0000000000 H 1 1.00 1.2247091635 1.0000000000 H 1 1.00 0.68436310000 1.0000000000 I 1 1.00 1.8285541176 1.0000000000 I 1 1.00 0.84161340000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Os 0 S 3 1.00 36.510781600 0.14787022300E-01 22.530508800 -0.12063105280 13.903559900 0.99258727230 S 1 1.00 8.5799683000 1.0000000000 S 1 1.00 5.2947995000 1.0000000000 S 1 1.00 3.2675108000 1.0000000000 S 1 1.00 2.0164512000 1.0000000000 S 1 1.00 1.2444032000 1.0000000000 S 1 1.00 0.76795670000 1.0000000000 S 1 1.00 0.47392980000 1.0000000000 S 1 1.00 0.29247760000 1.0000000000 S 1 1.00 0.18049780000 1.0000000000 S 1 1.00 0.11139130000 1.0000000000 P 4 1.00 59.611367400 0.50363795000E-02 33.106134500 -0.27353217000E-01 18.386368600 0.18651280840 10.211527200 -0.98205876030 P 1 1.00 5.6714202000 1.0000000000 P 1 1.00 3.1499125000 1.0000000000 P 1 1.00 1.7494835000 1.0000000000 P 1 1.00 0.97168400000 1.0000000000 P 1 1.00 0.53968860000 1.0000000000 P 1 1.00 0.29975300000 1.0000000000 P 1 1.00 0.16648880000 1.0000000000 P 1 1.00 0.92471300000E-01 1.0000000000 D 3 1.00 35.699420300 0.23164692400E-01 19.826345000 -0.18161346660 11.011149500 0.98309711920 D 1 1.00 6.1154745000 1.0000000000 D 1 1.00 3.3965199000 1.0000000000 D 1 1.00 1.8864429000 1.0000000000 D 1 1.00 1.0477500000 1.0000000000 D 1 1.00 0.58193600000 1.0000000000 D 1 1.00 0.32321780000 1.0000000000 D 1 1.00 0.17952160000 1.0000000000 D 1 1.00 0.99710000000E-01 1.0000000000 F 3 1.00 19.413960300 0.63319519000E-02 10.303120000 0.11419883820 5.4680533000 -0.99343773420 F 1 1.00 2.9016892000 1.0000000000 F 1 1.00 1.4651048000 1.0000000000 F 1 1.00 0.70385740000 1.0000000000 F 1 1.00 0.37352350000 1.0000000000 F 1 1.00 0.18860210000 1.0000000000 F 1 1.00 0.10008820000 1.0000000000 G 2 1.00 5.5782741000 0.11070702400 2.4760410000 -0.68366451210 G 1 1.00 1.2329254000 -0.72135067040 G 1 1.00 0.61411360000 1.0000000000 G 1 1.00 0.29772260000 1.0000000000 H 1 1.00 3.1694449728 1.0000000000 H 1 1.00 1.5479366932 1.0000000000 H 1 1.00 0.75600240000 1.0000000000 I 1 1.00 2.4223969339 1.0000000000 I 1 1.00 0.93169110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ir 0 S 3 1.00 37.172428900 0.12195756700E-01 22.938806000 -0.94558983400E-01 14.155519800 0.99544455500 S 1 1.00 8.7354542000 1.0000000000 S 1 1.00 5.3907517000 1.0000000000 S 1 1.00 3.3267245000 1.0000000000 S 1 1.00 2.0529933000 1.0000000000 S 1 1.00 1.2669542000 1.0000000000 S 1 1.00 0.78187350000 1.0000000000 S 1 1.00 0.48251830000 1.0000000000 S 1 1.00 0.29777780000 1.0000000000 S 1 1.00 0.18376870000 1.0000000000 S 1 1.00 0.11340990000 1.0000000000 P 4 1.00 60.359740800 0.46555177000E-02 33.521755700 -0.22843712000E-01 18.617194900 0.18096233260 10.339724800 -0.98321367220 P 1 1.00 5.7426204000 1.0000000000 P 1 1.00 3.1894572000 1.0000000000 P 1 1.00 1.7714469000 1.0000000000 P 1 1.00 0.98388270000 1.0000000000 P 1 1.00 0.54646390000 1.0000000000 P 1 1.00 0.30351620000 1.0000000000 P 1 1.00 0.16857900000 1.0000000000 P 1 1.00 0.93632200000E-01 1.0000000000 D 3 1.00 36.132100200 0.11630779700E-01 20.066641900 -0.13654210540 11.144605500 0.99056598890 D 1 1.00 6.1895946000 1.0000000000 D 1 1.00 3.4376860000 1.0000000000 D 1 1.00 1.9093068000 1.0000000000 D 1 1.00 1.0604488000 1.0000000000 D 1 1.00 0.58898910000 1.0000000000 D 1 1.00 0.32713520000 1.0000000000 D 1 1.00 0.18169740000 1.0000000000 D 1 1.00 0.10091850000 1.0000000000 F 3 1.00 19.778720800 0.22434415900E-01 10.496700800 0.61531496500E-01 5.5707902000 -0.99785298110 F 1 1.00 2.9562078000 1.0000000000 F 1 1.00 1.4926320000 1.0000000000 F 1 1.00 0.71708190000 1.0000000000 F 1 1.00 0.38054150000 1.0000000000 F 1 1.00 0.19214570000 1.0000000000 F 1 1.00 0.10196870000 1.0000000000 G 2 1.00 5.6091452000 0.13077669540 2.6115038000 -0.71418799630 G 1 1.00 1.2631555000 -0.68762850570 G 1 1.00 0.62557380000 1.0000000000 G 1 1.00 0.31230100000 1.0000000000 H 1 1.00 3.1459108746 1.0000000000 H 1 1.00 1.5461882686 1.0000000000 H 1 1.00 0.75993830000 1.0000000000 I 1 1.00 2.4727146297 1.0000000000 I 1 1.00 0.95909570000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pt 0 S 3 1.00 37.536864300 0.10968273000E-01 23.162905600 -0.58723186300E-01 14.293408300 0.99821404740 S 1 1.00 8.8203445000 1.0000000000 S 1 1.00 5.4430402000 1.0000000000 S 1 1.00 3.3589462000 1.0000000000 S 1 1.00 2.0728570000 1.0000000000 S 1 1.00 1.2792036000 1.0000000000 S 1 1.00 0.78942940000 1.0000000000 S 1 1.00 0.48718010000 1.0000000000 S 1 1.00 0.30065440000 1.0000000000 S 1 1.00 0.18554390000 1.0000000000 S 1 1.00 0.11450550000 1.0000000000 P 4 1.00 61.770634500 0.48400079000E-02 34.305318300 -0.21847071400E-01 19.052367100 0.17893363140 10.581413300 -0.98360664660 P 1 1.00 5.8768527000 1.0000000000 P 1 1.00 3.2640099000 1.0000000000 P 1 1.00 1.8128540000 1.0000000000 P 1 1.00 1.0068807000 1.0000000000 P 1 1.00 0.55923740000 1.0000000000 P 1 1.00 0.31061080000 1.0000000000 P 1 1.00 0.17251950000 1.0000000000 P 1 1.00 0.95820900000E-01 1.0000000000 D 3 1.00 36.890320200 0.75488002600E-01 20.487733700 -0.43530185200E-01 11.378471300 -0.99619610740 D 1 1.00 6.3194811000 1.0000000000 D 1 1.00 3.5098247000 1.0000000000 D 1 1.00 1.9493729000 1.0000000000 D 1 1.00 1.0827020000 1.0000000000 D 1 1.00 0.60134880000 1.0000000000 D 1 1.00 0.33400000000 1.0000000000 D 1 1.00 0.18551030000 1.0000000000 D 1 1.00 0.10303620000 1.0000000000 F 3 1.00 21.397061500 0.34842578800E-01 11.355565200 0.19886101100E-01 5.7333987000 -0.99919494480 F 1 1.00 3.0424980000 1.0000000000 F 1 1.00 1.5362012000 1.0000000000 F 1 1.00 0.73801310000 1.0000000000 F 1 1.00 0.39164930000 1.0000000000 F 1 1.00 0.19775430000 1.0000000000 F 1 1.00 0.10494510000 1.0000000000 G 2 1.00 5.9481858000 0.17978900790 2.7933827000 -0.98370519600 G 1 1.00 1.3601524000 1.0000000000 G 1 1.00 0.67725420000 1.0000000000 G 1 1.00 0.33978200000 1.0000000000 H 1 1.00 3.1337507398 1.0000000000 H 1 1.00 1.5978314912 1.0000000000 H 1 1.00 0.81469960000 1.0000000000 I 1 1.00 2.5751285949 1.0000000000 I 1 1.00 1.0489488000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Au 0 S 1 1.00 13.230152900 1.0000000000 S 1 1.00 8.1639420000 1.0000000000 S 1 1.00 5.0378203000 1.0000000000 S 1 1.00 3.1087974000 1.0000000000 S 1 1.00 1.9184409000 1.0000000000 S 1 1.00 1.1838861000 1.0000000000 S 1 1.00 0.73059420000 1.0000000000 S 1 1.00 0.45086500000 1.0000000000 S 1 1.00 0.27824040000 1.0000000000 S 1 1.00 0.17171030000 1.0000000000 S 1 1.00 0.10596790000 1.0000000000 S 1 1.00 0.65396400000E-01 1.0000000000 S 1 1.00 0.40358300000E-01 1.0000000000 P 2 1.00 61.637200200 0.27129222000E-01 34.231213400 -0.11831795020 P 1 1.00 19.011211000 0.99260509170 P 1 1.00 10.558555700 1.0000000000 P 1 1.00 5.8641578000 1.0000000000 P 1 1.00 3.2569592000 1.0000000000 P 1 1.00 1.8089380000 1.0000000000 P 1 1.00 1.0047057000 1.0000000000 P 1 1.00 0.55802940000 1.0000000000 P 1 1.00 0.30993980000 1.0000000000 P 1 1.00 0.17214680000 1.0000000000 P 1 1.00 0.95613900000E-01 1.0000000000 D 2 1.00 36.817109800 0.47511464000E-02 20.447074900 0.48807605200E-01 D 1 1.00 11.355890200 -0.99879689840 D 1 1.00 6.3069398000 1.0000000000 D 1 1.00 3.5028593000 1.0000000000 D 1 1.00 1.9455043000 1.0000000000 D 1 1.00 1.0805533000 1.0000000000 D 1 1.00 0.60015540000 1.0000000000 D 1 1.00 0.33333720000 1.0000000000 D 1 1.00 0.18514210000 1.0000000000 D 1 1.00 0.10283180000 1.0000000000 F 2 1.00 14.548461700 0.12911770210 7.0261891000 -0.99162927500 F 1 1.00 2.8725676000 1.0000000000 F 1 1.00 1.4675241000 1.0000000000 F 1 1.00 0.68239860000 1.0000000000 F 1 1.00 0.37375580000 1.0000000000 F 1 1.00 0.18802120000 1.0000000000 F 1 1.00 0.99687300000E-01 1.0000000000 F 1 1.00 0.52909000000E-01 1.0000000000 G 2 1.00 6.2889648000 0.17618808160 2.9566811000 -0.98435652070 G 1 1.00 1.4449248000 1.0000000000 G 1 1.00 0.72326410000 1.0000000000 G 1 1.00 0.36498510000 1.0000000000 H 1 1.00 3.3686637327 1.0000000000 H 1 1.00 1.6452339487 1.0000000000 H 1 1.00 0.80352180000 1.0000000000 I 1 1.00 2.6958915368 1.0000000000 I 1 1.00 1.0368814000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Hg 0 S 1 1.00 31.910995500 0.12960076520 S 1 1.00 19.691345800 -0.99156625680 S 1 1.00 12.151171900 1.0000000000 S 1 1.00 7.4983880000 1.0000000000 S 1 1.00 4.6272600000 1.0000000000 S 1 1.00 2.8555213000 1.0000000000 S 1 1.00 1.7621858000 1.0000000000 S 1 1.00 1.0874819000 1.0000000000 S 1 1.00 0.67111300000 1.0000000000 S 1 1.00 0.41416350000 1.0000000000 S 1 1.00 0.25559360000 1.0000000000 S 1 1.00 0.15773540000 1.0000000000 S 1 1.00 0.97343900000E-01 1.0000000000 P 2 1.00 53.255448900 0.19274532060 29.576272600 -0.98124881730 P 1 1.00 16.425966400 1.0000000000 P 1 1.00 9.1227477000 1.0000000000 P 1 1.00 5.0667187000 1.0000000000 P 1 1.00 2.8140607000 1.0000000000 P 1 1.00 1.5629490000 1.0000000000 P 1 1.00 0.86808050000 1.0000000000 P 1 1.00 0.48214560000 1.0000000000 P 1 1.00 0.26779260000 1.0000000000 P 1 1.00 0.14873740000 1.0000000000 P 1 1.00 0.82611800000E-01 1.0000000000 D 2 1.00 32.314648200 0.26442060890 17.946548100 -0.96440745620 D 1 1.00 9.9671484000 1.0000000000 D 1 1.00 5.5356475000 1.0000000000 D 1 1.00 3.0744854000 1.0000000000 D 1 1.00 1.7075835000 1.0000000000 D 1 1.00 0.94840960000 1.0000000000 D 1 1.00 0.52676080000 1.0000000000 D 1 1.00 0.29257250000 1.0000000000 D 1 1.00 0.16250060000 1.0000000000 D 1 1.00 0.90256200000E-01 1.0000000000 F 2 1.00 18.627385400 0.27625354340 9.8856794000 -0.95418712640 F 1 1.00 5.2458607000 -0.11493871180 F 1 1.00 2.6486713000 1.0000000000 F 1 1.00 1.2105380000 1.0000000000 F 1 1.00 0.64248330000 1.0000000000 F 1 1.00 0.34095350000 1.0000000000 F 1 1.00 0.17215660000 1.0000000000 F 1 1.00 0.91360800000E-01 1.0000000000 G 2 1.00 6.9765145000 0.16449307070 3.1683298000 -0.98637823870 G 1 1.00 1.5901994000 1.0000000000 G 1 1.00 0.76276640000 1.0000000000 G 1 1.00 0.38491930000 1.0000000000 H 1 1.00 2.6352855245 1.0000000000 H 1 1.00 1.3221263529 1.0000000000 H 1 1.00 0.66331260000 1.0000000000 I 1 1.00 1.9536445792 1.0000000000 I 1 1.00 0.77882390000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Tl 0 S 3 1.00 76.399613500 0.52221360000E-02 47.143641400 -0.33024818400E-01 29.091232500 0.17927136640 S 1 1.00 17.951783000 -0.98323133990 S 1 1.00 11.077939000 1.0000000000 S 1 1.00 6.8362147000 1.0000000000 S 1 1.00 4.2186860000 1.0000000000 S 1 1.00 2.6034121000 1.0000000000 S 1 1.00 1.6066168000 1.0000000000 S 1 1.00 0.99148190000 1.0000000000 S 1 1.00 0.61187090000 1.0000000000 S 1 1.00 0.37760420000 1.0000000000 S 1 1.00 0.23303180000 1.0000000000 S 1 1.00 0.14381180000 1.0000000000 S 1 1.00 0.88751100000E-01 1.0000000000 P 3 1.00 159.82937290 0.18902180800E-01 88.763109600 -0.86177771100E-01 49.296465700 0.28716978350 P 1 1.00 27.378256200 -0.95380795490 P 1 1.00 15.205540600 1.0000000000 P 1 1.00 8.4450726000 1.0000000000 P 1 1.00 4.6903982000 1.0000000000 P 1 1.00 2.6050748000 1.0000000000 P 1 1.00 1.4468857000 1.0000000000 P 1 1.00 0.80362070000 1.0000000000 P 1 1.00 0.44634450000 1.0000000000 P 1 1.00 0.24790820000 1.0000000000 P 1 1.00 0.13769330000 1.0000000000 P 1 1.00 0.76477700000E-01 1.0000000000 D 2 1.00 53.736134400 0.62604860200E-01 29.843229000 -0.28226931720 D 1 1.00 16.574227700 0.95729027160 D 1 1.00 9.2050899000 1.0000000000 D 1 1.00 5.1124511000 1.0000000000 D 1 1.00 2.8394605000 1.0000000000 D 1 1.00 1.5770563000 1.0000000000 D 1 1.00 0.87591580000 1.0000000000 D 1 1.00 0.48649740000 1.0000000000 D 1 1.00 0.27020970000 1.0000000000 D 1 1.00 0.15007990000 1.0000000000 D 1 1.00 0.83357500000E-01 1.0000000000 F 2 1.00 31.808719000 0.35876586500E-01 17.305618300 -0.18978174000 F 1 1.00 7.9995396000 0.98117060790 F 1 1.00 3.0279438000 1.0000000000 F 1 1.00 1.4906224000 1.0000000000 F 1 1.00 0.59551450000 1.0000000000 F 1 1.00 0.32453770000 1.0000000000 F 1 1.00 0.15688840000 1.0000000000 F 1 1.00 0.85632800000E-01 1.0000000000 G 2 1.00 13.973097800 0.52150940000E-03 6.7307257000 0.99999986400 G 1 1.00 3.2191537000 1.0000000000 G 1 1.00 1.6106843000 1.0000000000 G 1 1.00 0.80386120000 1.0000000000 G 1 1.00 0.40486590000 1.0000000000 H 1 1.00 3.1384161652 1.0000000000 H 1 1.00 1.4106202088 1.0000000000 H 1 1.00 0.63402980000 0.82277967960 I 1 1.00 0.72111440000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pb 0 S 3 1.00 46.352277000 0.19460829500E-01 28.602436900 -0.15767708440 17.649891200 0.98729894820 S 1 1.00 10.891495100 1.0000000000 S 1 1.00 6.7210771000 1.0000000000 S 1 1.00 4.1475879000 1.0000000000 S 1 1.00 2.5595116000 1.0000000000 S 1 1.00 1.5795117000 1.0000000000 S 1 1.00 0.97474770000 1.0000000000 S 1 1.00 0.60154030000 1.0000000000 S 1 1.00 0.37122710000 1.0000000000 S 1 1.00 0.22909560000 1.0000000000 S 1 1.00 0.14138230000 1.0000000000 S 1 1.00 0.87251800000E-01 1.0000000000 S 1 1.00 0.53846000000E-01 1.0000000000 P 3 1.00 167.18246030 0.19807796900E-01 92.846732600 -0.89847720100E-01 51.564391900 0.29620229740 P 1 1.00 28.637816300 -0.95068356320 P 1 1.00 15.905084500 1.0000000000 P 1 1.00 8.8335954000 1.0000000000 P 1 1.00 4.9061840000 1.0000000000 P 1 1.00 2.7249235000 1.0000000000 P 1 1.00 1.5134509000 1.0000000000 P 1 1.00 0.84059190000 1.0000000000 P 1 1.00 0.46687900000 1.0000000000 P 1 1.00 0.25931350000 1.0000000000 P 1 1.00 0.14402790000 1.0000000000 P 1 1.00 0.79996100000E-01 1.0000000000 D 2 1.00 56.232933500 0.63584737400E-01 31.229866700 -0.28359555580 D 1 1.00 17.344333700 0.95683360200 D 1 1.00 9.6327958000 1.0000000000 D 1 1.00 5.3499963000 1.0000000000 D 1 1.00 2.9713934000 1.0000000000 D 1 1.00 1.6503327000 1.0000000000 D 1 1.00 0.91661450000 1.0000000000 D 1 1.00 0.50910210000 1.0000000000 D 1 1.00 0.28276470000 1.0000000000 D 1 1.00 0.15705320000 1.0000000000 D 1 1.00 0.87230600000E-01 1.0000000000 F 2 1.00 37.224147600 0.40010970000E-01 20.053205500 -0.18288898970 F 1 1.00 8.5253124000 0.98231906210 F 1 1.00 3.1458547000 1.0000000000 F 1 1.00 1.5224318000 1.0000000000 F 1 1.00 0.60528110000 1.0000000000 F 1 1.00 0.33426020000 1.0000000000 F 1 1.00 0.16329660000 1.0000000000 F 1 1.00 0.81753500000E-01 1.0000000000 G 2 1.00 14.518470600 0.52150940000E-03 7.0936690000 0.99999986400 G 1 1.00 3.5422304000 1.0000000000 G 1 1.00 1.7967609000 1.0000000000 G 1 1.00 0.85817140000 1.0000000000 G 1 1.00 0.43221930000 1.0000000000 H 1 1.00 3.0126013886 1.0000000000 H 1 1.00 1.4005222553 1.0000000000 H 1 1.00 0.65108600000 0.72884531890 I 1 1.00 0.78087970000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Bi 0 S 3 1.00 82.611653500 0.51569557000E-02 50.976883100 -0.33468765400E-01 31.456635900 0.17967003040 S 1 1.00 19.411439500 -0.98314389980 S 1 1.00 11.978684400 1.0000000000 S 1 1.00 7.3920661000 1.0000000000 S 1 1.00 4.5617066000 1.0000000000 S 1 1.00 2.8150952000 1.0000000000 S 1 1.00 1.7372506000 1.0000000000 S 1 1.00 1.0720991000 1.0000000000 S 1 1.00 0.66162200000 1.0000000000 S 1 1.00 0.40830710000 1.0000000000 S 1 1.00 0.25197960000 1.0000000000 S 1 1.00 0.15550510000 1.0000000000 S 1 1.00 0.95967500000E-01 1.0000000000 P 3 1.00 169.87460350 0.18798473700E-01 94.341845800 -0.85452766100E-01 52.394734600 0.28423510220 P 1 1.00 29.098971800 -0.95475381580 P 1 1.00 16.161204500 1.0000000000 P 1 1.00 8.9758430000 1.0000000000 P 1 1.00 4.9851884000 1.0000000000 P 1 1.00 2.7688030000 1.0000000000 P 1 1.00 1.5378220000 1.0000000000 P 1 1.00 0.85412800000 1.0000000000 P 1 1.00 0.47439720000 1.0000000000 P 1 1.00 0.26348920000 1.0000000000 P 1 1.00 0.14634720000 1.0000000000 P 1 1.00 0.81284300000E-01 1.0000000000 D 2 1.00 57.016346900 0.21311128760 31.664948000 -0.97702793160 D 1 1.00 17.585967600 1.0000000000 D 1 1.00 9.7669958000 1.0000000000 D 1 1.00 5.4245302000 1.0000000000 D 1 1.00 3.0127896000 1.0000000000 D 1 1.00 1.6733244000 1.0000000000 D 1 1.00 0.92938430000 1.0000000000 D 1 1.00 0.51619470000 1.0000000000 D 1 1.00 0.28670410000 1.0000000000 D 1 1.00 0.15924120000 1.0000000000 D 1 1.00 0.88445800000E-01 1.0000000000 F 2 1.00 79.419430300 0.31421868700E-01 34.382139800 -0.75029509300E-01 F 1 1.00 16.050370400 0.59051531000E-02 F 1 1.00 7.6116421000 0.99666863500 F 1 1.00 3.4730667000 1.0000000000 F 1 1.00 1.6906521000 1.0000000000 F 1 1.00 0.73148620000 1.0000000000 F 1 1.00 0.37659470000 1.0000000000 F 1 1.00 0.18159290000 1.0000000000 G 2 1.00 15.061420100 0.52150940000E-03 7.4277684000 0.99999986400 G 1 1.00 3.7475666000 1.0000000000 G 1 1.00 1.9054975000 1.0000000000 G 1 1.00 0.90612830000 1.0000000000 G 1 1.00 0.45637290000 1.0000000000 H 1 1.00 3.0414078546 1.0000000000 H 1 1.00 1.3914762540 1.0000000000 H 1 1.00 0.63661510000 1.0000000000 I 1 1.00 0.78842250000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Po 0 S 3 1.00 85.797663800 0.51330457000E-02 52.942863300 -0.33503231200E-01 32.669796000 0.17972202110 S 1 1.00 20.160063300 -0.98313334830 S 1 1.00 12.440655600 1.0000000000 S 1 1.00 7.6771494000 1.0000000000 S 1 1.00 4.7376339000 1.0000000000 S 1 1.00 2.9236624000 1.0000000000 S 1 1.00 1.8042496000 1.0000000000 S 1 1.00 1.1134458000 1.0000000000 S 1 1.00 0.68713820000 1.0000000000 S 1 1.00 0.42405390000 1.0000000000 S 1 1.00 0.26169740000 1.0000000000 S 1 1.00 0.16150230000 1.0000000000 S 1 1.00 0.99668600000E-01 1.0000000000 P 3 1.00 175.18933760 0.18740958300E-01 97.293445500 -0.85021505500E-01 54.033967800 0.28262848220 P 1 1.00 30.009368600 -0.95527025560 P 1 1.00 16.666827500 1.0000000000 P 1 1.00 9.2566632000 1.0000000000 P 1 1.00 5.1411561000 1.0000000000 P 1 1.00 2.8554284000 1.0000000000 P 1 1.00 1.5859346000 1.0000000000 P 1 1.00 0.88085040000 1.0000000000 P 1 1.00 0.48923930000 1.0000000000 P 1 1.00 0.27173280000 1.0000000000 P 1 1.00 0.15092590000 1.0000000000 P 1 1.00 0.83827400000E-01 1.0000000000 D 2 1.00 58.645340300 0.21163926420 32.569635800 -0.97734785100 D 1 1.00 18.088409900 1.0000000000 D 1 1.00 10.046045100 1.0000000000 D 1 1.00 5.5795125000 1.0000000000 D 1 1.00 3.0988669000 1.0000000000 D 1 1.00 1.7211324000 1.0000000000 D 1 1.00 0.95593740000 1.0000000000 D 1 1.00 0.53094270000 1.0000000000 D 1 1.00 0.29489540000 1.0000000000 D 1 1.00 0.16379080000 1.0000000000 D 1 1.00 0.90972800000E-01 1.0000000000 F 2 1.00 95.189976500 0.22346781400E-01 40.129569300 -0.52084722600E-01 F 1 1.00 17.518241400 -0.35176552000E-02 F 1 1.00 7.8843224000 0.99838641270 F 1 1.00 3.6407116000 1.0000000000 F 1 1.00 1.7158572000 1.0000000000 F 1 1.00 0.82077990000 1.0000000000 F 1 1.00 0.39617690000 1.0000000000 F 1 1.00 0.19180730000 1.0000000000 G 2 1.00 14.728223700 0.19397231800E-01 7.0136318000 0.12119250730 G 1 1.00 3.8310885000 -0.99243948110 G 1 1.00 1.8967687000 1.0000000000 G 1 1.00 0.80467550000 1.0000000000 G 1 1.00 0.40373420000 1.0000000000 H 1 1.00 3.2615763081 1.0000000000 H 1 1.00 1.4463181188 1.0000000000 H 1 1.00 0.64135740000 1.0000000000 I 1 1.00 0.81029110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** At 0 S 3 1.00 88.559737500 0.53788190000E-02 54.647246400 -0.33840689000E-01 33.721530800 0.17912502090 S 1 1.00 20.809073800 -0.98322942540 S 1 1.00 12.841156100 1.0000000000 S 1 1.00 7.9242989000 1.0000000000 S 1 1.00 4.8901520000 1.0000000000 S 1 1.00 3.0177835000 1.0000000000 S 1 1.00 1.8623336000 1.0000000000 S 1 1.00 1.1492909000 1.0000000000 S 1 1.00 0.70925920000 1.0000000000 S 1 1.00 0.43770540000 1.0000000000 S 1 1.00 0.27012220000 1.0000000000 S 1 1.00 0.16670150000 1.0000000000 S 1 1.00 0.10287720000 1.0000000000 P 3 1.00 179.99041200 0.63288642500E-01 99.959778200 -0.28709249400 55.514771900 0.95580983860 P 1 1.00 30.831777200 1.0000000000 P 1 1.00 17.123582900 1.0000000000 P 1 1.00 9.5103426000 1.0000000000 P 1 1.00 5.2820498000 1.0000000000 P 1 1.00 2.9336816000 1.0000000000 P 1 1.00 1.6293973000 1.0000000000 P 1 1.00 0.90499020000 1.0000000000 P 1 1.00 0.50264690000 1.0000000000 P 1 1.00 0.27917960000 1.0000000000 P 1 1.00 0.15506200000 1.0000000000 P 1 1.00 0.86124600000E-01 1.0000000000 D 2 1.00 59.994624300 0.20913459900 33.322264100 -0.97788686440 D 1 1.00 18.508109700 1.0000000000 D 1 1.00 10.280031800 1.0000000000 D 1 1.00 5.7099343000 1.0000000000 D 1 1.00 3.1715493000 1.0000000000 D 1 1.00 1.7616310000 1.0000000000 D 1 1.00 0.97850030000 1.0000000000 D 1 1.00 0.54351180000 1.0000000000 D 1 1.00 0.30189670000 1.0000000000 D 1 1.00 0.16769060000 1.0000000000 D 1 1.00 0.93144900000E-01 1.0000000000 F 2 1.00 105.79379170 0.14029438700E-01 43.620255900 -0.32391783500E-01 F 1 1.00 18.739577900 -0.25226413300E-01 F 1 1.00 8.3468845000 0.99905834430 F 1 1.00 3.8332257000 1.0000000000 F 1 1.00 1.8039219000 1.0000000000 F 1 1.00 0.86419960000 1.0000000000 F 1 1.00 0.41852680000 1.0000000000 F 1 1.00 0.20343000000 1.0000000000 G 2 1.00 15.179119600 0.14428737400E-01 7.3207832000 0.10856794710 G 1 1.00 4.0281252000 -0.89015841550 G 1 1.00 2.0008879000 -0.44229267190 G 1 1.00 1.0013932000 1.0000000000 G 1 1.00 0.50243440000 1.0000000000 H 1 1.00 3.6184985407 1.0000000000 H 1 1.00 1.5692690550 1.0000000000 H 1 1.00 0.68056000000 1.0000000000 I 1 1.00 0.83031980000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rn 0 S 3 1.00 94.758919125 0.53788190000E-02 58.472553648 -0.33840689000E-01 36.082037956 0.17912502090 S 1 1.00 22.265708966 -0.98322942540 S 1 1.00 13.740037027 1.0000000000 S 1 1.00 8.4789998230 1.0000000000 S 1 1.00 5.2324626400 1.0000000000 S 1 1.00 3.2290283450 1.0000000000 S 1 1.00 1.9926969520 1.0000000000 S 1 1.00 1.2297412630 1.0000000000 S 1 1.00 0.75890734400 1.0000000000 S 1 1.00 0.46834477800 1.0000000000 S 1 1.00 0.28903075400 1.0000000000 S 1 1.00 0.17837060500 1.0000000000 S 1 1.00 0.11007860400 1.0000000000 P 3 1.00 192.58974084 0.63288642500E-01 106.95696267 -0.28709249400 59.400805933 0.95580983860 P 1 1.00 32.990001604 1.0000000000 P 1 1.00 18.322233703 1.0000000000 P 1 1.00 10.176066582 1.0000000000 P 1 1.00 5.6517932860 1.0000000000 P 1 1.00 3.1390393120 1.0000000000 P 1 1.00 1.7434551110 1.0000000000 P 1 1.00 0.96833951400 1.0000000000 P 1 1.00 0.53783218300 1.0000000000 P 1 1.00 0.29872217200 1.0000000000 P 1 1.00 0.16591634000 1.0000000000 P 1 1.00 0.92153322000E-01 1.0000000000 D 2 1.00 64.194248001 0.20913459900 35.654822587 -0.97788686440 D 1 1.00 19.803677379 1.0000000000 D 1 1.00 10.999634026 1.0000000000 D 1 1.00 6.1096297010 1.0000000000 D 1 1.00 3.3935577510 1.0000000000 D 1 1.00 1.8849451700 1.0000000000 D 1 1.00 1.0469953210 1.0000000000 D 1 1.00 0.58155762600 1.0000000000 D 1 1.00 0.32302946900 1.0000000000 D 1 1.00 0.17942894200 1.0000000000 D 1 1.00 0.99665043000E-01 1.0000000000 F 2 1.00 113.19935712 0.14029438700E-01 46.673673813 -0.32391783500E-01 F 1 1.00 20.051348353 -0.25226413300E-01 F 1 1.00 8.9311664150 0.99905834430 F 1 1.00 4.1015514990 1.0000000000 F 1 1.00 1.9301964330 1.0000000000 F 1 1.00 0.92469357200 1.0000000000 F 1 1.00 0.44782367600 1.0000000000 F 1 1.00 0.21767010000 1.0000000000 G 2 1.00 16.241657972 0.14428737400E-01 7.8332380240 0.10856794710 G 1 1.00 4.3100939640 -0.89015841550 G 1 1.00 2.1409500530 -0.44229267190 G 1 1.00 1.0714907240 1.0000000000 G 1 1.00 0.53760480800 1.0000000000 H 1 1.00 3.8717934385 1.0000000000 H 1 1.00 1.6791178889 1.0000000000 H 1 1.00 0.72819920000 1.0000000000 I 1 1.00 0.88844218600 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ce 0 S 6 1.00 794.08890830 -0.36875760000 489.99958560 1.6782299000 302.36255880 -4.0269060000 186.58026320 7.0630590000 115.13528860 -10.577246100 71.048668500 14.980293100 S 1 1.00 43.843765100 1.0000000000 S 1 1.00 27.056014600 1.0000000000 S 1 1.00 16.696427800 1.0000000000 S 1 1.00 10.303546500 1.0000000000 S 1 1.00 6.3584756000 1.0000000000 S 1 1.00 3.9239373000 1.0000000000 S 1 1.00 2.4215507000 1.0000000000 S 1 1.00 1.4944011000 1.0000000000 S 1 1.00 0.92223710000 1.0000000000 S 1 1.00 0.56914050000 1.0000000000 S 1 1.00 0.35123480000 1.0000000000 S 1 1.00 0.21675860000 1.0000000000 S 1 1.00 0.13376910000 1.0000000000 S 1 1.00 0.82553400000E-01 1.0000000000 P 3 1.00 271.36449920 0.56451661300E-01 150.70494130 -0.26946071050 83.696825700 0.96135536380 P 1 1.00 46.483300200 1.0000000000 P 1 1.00 25.816111600 1.0000000000 P 1 1.00 14.338048700 1.0000000000 P 1 1.00 7.9633179000 1.0000000000 P 1 1.00 4.4228507000 1.0000000000 P 1 1.00 2.4564853000 1.0000000000 P 1 1.00 1.3643605000 1.0000000000 P 1 1.00 0.75778610000 1.0000000000 P 1 1.00 0.42088760000 1.0000000000 P 1 1.00 0.23376910000 1.0000000000 P 1 1.00 0.12984010000 1.0000000000 P 1 1.00 0.72115900000E-01 1.0000000000 D 1 1.00 162.53232050 1.0000000000 D 1 1.00 90.264223200 1.0000000000 D 1 1.00 50.130140800 1.0000000000 D 1 1.00 27.841262400 1.0000000000 D 1 1.00 15.462688400 1.0000000000 D 1 1.00 8.5878911000 1.0000000000 D 1 1.00 4.7697197000 1.0000000000 D 1 1.00 2.6491304000 1.0000000000 D 1 1.00 1.4713546000 1.0000000000 D 1 1.00 0.81721110000 1.0000000000 D 1 1.00 0.45389290000 1.0000000000 D 1 1.00 0.25210070000 1.0000000000 D 1 1.00 0.14002180000 1.0000000000 D 1 1.00 0.77771000000E-01 1.0000000000 F 1 1.00 95.447237000 1.0000000000 F 1 1.00 53.074197300 1.0000000000 F 1 1.00 29.549700000 1.0000000000 F 1 1.00 16.493445200 1.0000000000 F 1 1.00 9.2519067000 1.0000000000 F 1 1.00 5.1384868000 1.0000000000 F 1 1.00 2.8539347000 1.0000000000 F 1 1.00 1.5577044000 1.0000000000 F 1 1.00 0.86733240000 1.0000000000 F 1 1.00 0.48413930000 1.0000000000 F 1 1.00 0.27158900000 1.0000000000 F 1 1.00 0.15084600000 1.0000000000 F 1 1.00 0.83783000000E-01 1.0000000000 G 1 1.00 17.733093000 1.0000000000 G 1 1.00 9.1553003000 1.0000000000 G 1 1.00 4.7269678000 1.0000000000 G 1 1.00 2.4406823000 1.0000000000 G 1 1.00 1.2602452000 1.0000000000 G 1 1.00 0.65074470000 1.0000000000 G 1 1.00 0.33602740000 1.0000000000 G 1 1.00 0.17351770000 1.0000000000 G 1 1.00 0.89601400000E-01 1.0000000000 H 2 1.00 21.402313400 0.22011634410 9.8739961000 0.97547362600 H 1 1.00 4.7697232000 1.0000000000 H 1 1.00 2.2647117000 1.0000000000 H 1 1.00 1.1130530000 1.0000000000 H 1 1.00 0.53769350000 1.0000000000 H 1 1.00 0.29794330000 1.0000000000 H 1 1.00 0.10885050000 1.0000000000 I 2 1.00 35.640088700 0.32304386110 14.216179300 0.94638399380 I 1 1.00 6.1961243000 1.0000000000 I 1 1.00 2.7908661000 1.0000000000 I 1 1.00 1.2548772000 1.0000000000 I 1 1.00 0.54837380000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pr 0 S 6 1.00 784.69005340 -0.33835290000 484.19993900 1.5459595000 298.78378850 -3.7223654000 184.37189480 6.5668622000 113.77254460 -9.9626177000 70.207734800 14.592353700 S 1 1.00 43.324829300 1.0000000000 S 1 1.00 26.735779000 1.0000000000 S 1 1.00 16.498808500 1.0000000000 S 1 1.00 10.181593500 1.0000000000 S 1 1.00 6.2832165000 1.0000000000 S 1 1.00 3.8774935000 1.0000000000 S 1 1.00 2.3928891000 1.0000000000 S 1 1.00 1.4767133000 1.0000000000 S 1 1.00 0.91132150000 1.0000000000 S 1 1.00 0.56240410000 1.0000000000 S 1 1.00 0.34707760000 1.0000000000 S 1 1.00 0.21419310000 1.0000000000 S 1 1.00 0.13218580000 1.0000000000 S 1 1.00 0.81576300000E-01 1.0000000000 P 3 1.00 269.42768290 0.56830353900E-01 149.62931140 -0.26706400480 83.099454400 0.96200162590 P 1 1.00 46.151533800 1.0000000000 P 1 1.00 25.631853600 1.0000000000 P 1 1.00 14.235713400 1.0000000000 P 1 1.00 7.9064812000 1.0000000000 P 1 1.00 4.3912834000 1.0000000000 P 1 1.00 2.4389525000 1.0000000000 P 1 1.00 1.3546226000 1.0000000000 P 1 1.00 0.75237760000 1.0000000000 P 1 1.00 0.41788360000 1.0000000000 P 1 1.00 0.23210060000 1.0000000000 P 1 1.00 0.12891340000 1.0000000000 P 1 1.00 0.71601100000E-01 1.0000000000 D 1 1.00 162.63930500 1.0000000000 D 1 1.00 90.323638200 1.0000000000 D 1 1.00 50.163138200 1.0000000000 D 1 1.00 27.859588500 1.0000000000 D 1 1.00 15.472866500 1.0000000000 D 1 1.00 8.5935439000 1.0000000000 D 1 1.00 4.7728593000 1.0000000000 D 1 1.00 2.6508742000 1.0000000000 D 1 1.00 1.4723231000 1.0000000000 D 1 1.00 0.81774900000 1.0000000000 D 1 1.00 0.45419170000 1.0000000000 D 1 1.00 0.25226670000 1.0000000000 D 1 1.00 0.14011400000 1.0000000000 D 1 1.00 0.77822200000E-01 1.0000000000 F 1 1.00 95.908102600 1.0000000000 F 1 1.00 53.330465300 1.0000000000 F 1 1.00 29.692380300 1.0000000000 F 1 1.00 16.573083500 1.0000000000 F 1 1.00 9.2965794000 1.0000000000 F 1 1.00 5.1632979000 1.0000000000 F 1 1.00 2.8677149000 1.0000000000 F 1 1.00 1.5652258000 1.0000000000 F 1 1.00 0.87152030000 1.0000000000 F 1 1.00 0.48647690000 1.0000000000 F 1 1.00 0.27290040000 1.0000000000 F 1 1.00 0.15157440000 1.0000000000 F 1 1.00 0.84187500000E-01 1.0000000000 G 1 1.00 32.972129100 1.0000000000 G 1 1.00 18.144533500 1.0000000000 G 1 1.00 9.5943324000 1.0000000000 G 1 1.00 5.0230820000 1.0000000000 G 1 1.00 2.5441028000 1.0000000000 G 1 1.00 1.3632576000 1.0000000000 G 1 1.00 0.72089150000 1.0000000000 G 1 1.00 0.37743550000 1.0000000000 G 1 1.00 0.18980100000 1.0000000000 H 2 1.00 24.344324900 0.22399797080 10.791969500 0.97458961060 H 1 1.00 5.2131586000 1.0000000000 H 1 1.00 2.4560068000 1.0000000000 H 1 1.00 1.1458866000 1.0000000000 H 1 1.00 0.58768220000 1.0000000000 H 1 1.00 0.28389920000 1.0000000000 H 1 1.00 0.12457290000 1.0000000000 I 2 1.00 37.922434300 0.32889454670 15.137773400 0.94436665400 I 1 1.00 6.5597077000 1.0000000000 I 1 1.00 2.9266317000 1.0000000000 I 1 1.00 1.2865281000 1.0000000000 I 1 1.00 0.53648720000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nd 0 S 6 1.00 741.42025480 -0.27865340000 459.26174210 1.3223421000 286.09117230 -3.2239265000 177.21945080 5.7994617000 110.46719180 -8.9393167000 68.515450400 13.589012800 S 1 1.00 42.707430200 1.0000000000 S 1 1.00 26.357309500 1.0000000000 S 1 1.00 16.266812900 1.0000000000 S 1 1.00 10.039389300 1.0000000000 S 1 1.00 6.1960544000 1.0000000000 S 1 1.00 3.8240708000 1.0000000000 S 1 1.00 2.3601471000 1.0000000000 S 1 1.00 1.4566471000 1.0000000000 S 1 1.00 0.89902430000 1.0000000000 S 1 1.00 0.55486840000 1.0000000000 S 1 1.00 0.34245990000 1.0000000000 S 1 1.00 0.21136360000 1.0000000000 S 1 1.00 0.13045210000 1.0000000000 S 1 1.00 0.81319300000E-01 1.0000000000 P 3 1.00 267.40348640 0.82713537700E-01 148.50515390 -0.37843949010 82.475132400 0.92192300280 P 1 1.00 45.804799700 1.0000000000 P 1 1.00 25.439282800 1.0000000000 P 1 1.00 14.128761200 1.0000000000 P 1 1.00 7.8470802000 1.0000000000 P 1 1.00 4.3582919000 1.0000000000 P 1 1.00 2.4206288000 1.0000000000 P 1 1.00 1.3444454000 1.0000000000 P 1 1.00 0.74672500000 1.0000000000 P 1 1.00 0.41474410000 1.0000000000 P 1 1.00 0.23035680000 1.0000000000 P 1 1.00 0.12794480000 1.0000000000 P 1 1.00 0.71063200000E-01 1.0000000000 D 1 1.00 650.54481840 1.0000000000 D 1 1.00 298.48321610 1.0000000000 D 1 1.00 139.42351050 1.0000000000 D 1 1.00 66.217559200 1.0000000000 D 1 1.00 31.933664400 1.0000000000 D 1 1.00 15.615333000 1.0000000000 D 1 1.00 7.7311118000 1.0000000000 D 1 1.00 3.8695204000 1.0000000000 D 1 1.00 1.9548368000 1.0000000000 D 1 1.00 0.99516710000 1.0000000000 D 1 1.00 0.50967220000 1.0000000000 D 1 1.00 0.26215570000 1.0000000000 D 1 1.00 0.13519350000 1.0000000000 D 1 1.00 0.69779700000E-01 1.0000000000 F 1 1.00 217.55369420 1.0000000000 F 1 1.00 119.74466360 1.0000000000 F 1 1.00 61.454835400 1.0000000000 F 1 1.00 32.964676400 1.0000000000 F 1 1.00 16.840927500 1.0000000000 F 1 1.00 8.3963587000 1.0000000000 F 1 1.00 4.2481859000 1.0000000000 F 1 1.00 2.2628675000 1.0000000000 F 1 1.00 1.0976556000 1.0000000000 F 1 1.00 0.53211100000 1.0000000000 F 1 1.00 0.28777890000 1.0000000000 F 1 1.00 0.14749710000 1.0000000000 F 1 1.00 0.79888700000E-01 1.0000000000 G 1 1.00 47.703656200 1.0000000000 G 1 1.00 19.129345400 1.0000000000 G 1 1.00 10.250985000 1.0000000000 G 1 1.00 5.4389944000 1.0000000000 G 1 1.00 2.8858842000 1.0000000000 G 1 1.00 1.5312456000 1.0000000000 G 1 1.00 0.81248410000 1.0000000000 G 1 1.00 0.43110920000 1.0000000000 G 1 1.00 0.21332820000 1.0000000000 H 2 1.00 53.034527800 0.12302632710 22.088099600 0.99240340730 H 1 1.00 10.621420200 1.0000000000 H 1 1.00 5.1308677000 1.0000000000 H 1 1.00 2.3605758000 1.0000000000 H 1 1.00 1.1353834000 1.0000000000 H 1 1.00 0.57842330000 1.0000000000 H 1 1.00 0.27942690000 1.0000000000 I 2 1.00 40.176418500 0.33671001960 16.121399800 0.94160839140 I 1 1.00 6.9773521000 1.0000000000 I 1 1.00 3.0979462000 1.0000000000 I 1 1.00 1.3515068000 1.0000000000 I 1 1.00 0.52962490000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pm 0 S 6 1.00 739.44891300 -0.17948220000 458.04062380 0.94350110000 285.33049240 -2.3851741000 176.74824690 4.3957901000 110.17347370 -6.9489917000 68.333276600 11.166290200 S 1 1.00 42.593876600 1.0000000000 S 1 1.00 26.287228800 1.0000000000 S 1 1.00 16.223561500 1.0000000000 S 1 1.00 10.012695800 1.0000000000 S 1 1.00 6.1795799000 1.0000000000 S 1 1.00 3.8139031000 1.0000000000 S 1 1.00 2.3538718000 1.0000000000 S 1 1.00 1.4527741000 1.0000000000 S 1 1.00 0.89663390000 1.0000000000 S 1 1.00 0.55339310000 1.0000000000 S 1 1.00 0.34154930000 1.0000000000 S 1 1.00 0.21080160000 1.0000000000 S 1 1.00 0.13010530000 1.0000000000 S 1 1.00 0.81103100000E-01 1.0000000000 P 3 1.00 305.91761640 0.82397785700E-01 165.45136760 -0.38215544530 89.824781500 0.92041719920 P 1 1.00 48.938960400 1.0000000000 P 1 1.00 26.749614600 1.0000000000 P 1 1.00 14.664076800 1.0000000000 P 1 1.00 8.0600060000 1.0000000000 P 1 1.00 4.4404545000 1.0000000000 P 1 1.00 2.4513084000 1.0000000000 P 1 1.00 1.3555427000 1.0000000000 P 1 1.00 0.75065210000 1.0000000000 P 1 1.00 0.41614000000 1.0000000000 P 1 1.00 0.23087670000 1.0000000000 P 1 1.00 0.12815180000 1.0000000000 P 1 1.00 0.71143800000E-01 1.0000000000 D 1 1.00 626.82240240 1.0000000000 D 1 1.00 294.54274580 1.0000000000 D 1 1.00 140.20914720 1.0000000000 D 1 1.00 67.546662500 1.0000000000 D 1 1.00 32.899555400 1.0000000000 D 1 1.00 16.183725300 1.0000000000 D 1 1.00 8.0315407000 1.0000000000 D 1 1.00 4.0166850000 1.0000000000 D 1 1.00 2.0220430000 1.0000000000 D 1 1.00 1.0234388000 1.0000000000 D 1 1.00 0.52019850000 1.0000000000 D 1 1.00 0.26521140000 1.0000000000 D 1 1.00 0.13545870000 1.0000000000 D 1 1.00 0.69228600000E-01 1.0000000000 F 1 1.00 222.24933630 1.0000000000 F 1 1.00 113.04053570 1.0000000000 F 1 1.00 62.630815300 1.0000000000 F 1 1.00 33.403277800 1.0000000000 F 1 1.00 16.950831500 1.0000000000 F 1 1.00 9.0750650000 1.0000000000 F 1 1.00 4.7689651000 1.0000000000 F 1 1.00 2.4482785000 1.0000000000 F 1 1.00 1.1453492000 1.0000000000 F 1 1.00 0.54284780000 1.0000000000 F 1 1.00 0.28954380000 1.0000000000 F 1 1.00 0.14694160000 1.0000000000 F 1 1.00 0.78376000000E-01 1.0000000000 G 1 1.00 37.218658400 1.0000000000 G 1 1.00 18.609329200 1.0000000000 G 1 1.00 9.3046646000 1.0000000000 G 1 1.00 4.6523323000 1.0000000000 G 1 1.00 2.3261662000 1.0000000000 G 1 1.00 1.1630831000 1.0000000000 G 1 1.00 0.58154150000 1.0000000000 G 1 1.00 0.29077080000 1.0000000000 G 1 1.00 0.72692700000E-01 1.0000000000 H 2 1.00 60.907415900 0.12975895900 23.862487000 0.99154556760 H 1 1.00 11.103675400 1.0000000000 H 1 1.00 5.3626160000 1.0000000000 H 1 1.00 2.5899589000 1.0000000000 H 1 1.00 1.2508738000 1.0000000000 H 1 1.00 0.60413890000 1.0000000000 H 1 1.00 0.29178360000 1.0000000000 I 2 1.00 43.599212100 0.33809725550 17.627907000 0.94111117610 I 1 1.00 7.6774917000 1.0000000000 I 1 1.00 3.4364489000 1.0000000000 I 1 1.00 1.5189780000 1.0000000000 I 1 1.00 0.60310390000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sm 0 S 6 1.00 2626.3938103 0.11028700000 478.55983020 0.42701570000 283.39335170 -1.1751476000 175.53144690 2.5507316000 109.40450520 -4.4101922000 67.849828700 7.9712622000 S 1 1.00 42.288475000 1.0000000000 S 1 1.00 26.096244200 1.0000000000 S 1 1.00 16.104147800 1.0000000000 S 1 1.00 9.9380440000 1.0000000000 S 1 1.00 6.1329184000 1.0000000000 S 1 1.00 3.7847417000 1.0000000000 S 1 1.00 2.3356499000 1.0000000000 S 1 1.00 1.4413895000 1.0000000000 S 1 1.00 0.88952220000 1.0000000000 S 1 1.00 0.54895110000 1.0000000000 S 1 1.00 0.33877530000 1.0000000000 S 1 1.00 0.20906940000 1.0000000000 S 1 1.00 0.12902380000 1.0000000000 S 1 1.00 0.80421200000E-01 1.0000000000 P 3 1.00 1134.7384056 0.11477408900 539.68287240 -0.37154142420 259.08409670 0.92129467520 P 1 1.00 125.46170470 1.0000000000 P 1 1.00 61.242235200 1.0000000000 P 1 1.00 30.112994500 1.0000000000 P 1 1.00 14.904129800 1.0000000000 P 1 1.00 7.4197527000 1.0000000000 P 1 1.00 3.7125901000 1.0000000000 P 1 1.00 1.8656876000 1.0000000000 P 1 1.00 0.94089340000 1.0000000000 P 1 1.00 0.47582060000 1.0000000000 P 1 1.00 0.24110490000 1.0000000000 P 1 1.00 0.12231670000 1.0000000000 P 1 1.00 0.62078000000E-01 1.0000000000 D 1 1.00 521.37262390 1.0000000000 D 1 1.00 261.73323490 1.0000000000 D 1 1.00 131.39230630 1.0000000000 D 1 1.00 65.960110700 1.0000000000 D 1 1.00 33.112590500 1.0000000000 D 1 1.00 16.622840800 1.0000000000 D 1 1.00 8.3448321000 1.0000000000 D 1 1.00 4.1891913000 1.0000000000 D 1 1.00 2.1030180000 1.0000000000 D 1 1.00 1.0557375000 1.0000000000 D 1 1.00 0.52999160000 1.0000000000 D 1 1.00 0.26606160000 1.0000000000 D 1 1.00 0.13356580000 1.0000000000 D 1 1.00 0.67051500000E-01 1.0000000000 F 1 1.00 59.463561700 1.0000000000 F 1 1.00 32.850901800 1.0000000000 F 1 1.00 17.969567700 1.0000000000 F 1 1.00 9.9280326000 1.0000000000 F 1 1.00 5.4445097000 1.0000000000 F 1 1.00 3.0121940000 1.0000000000 F 1 1.00 1.6315710000 1.0000000000 F 1 1.00 0.86300750000 1.0000000000 F 1 1.00 0.47686820000 1.0000000000 F 1 1.00 0.26349750000 1.0000000000 F 1 1.00 0.14415740000 1.0000000000 F 1 1.00 0.79656400000E-01 1.0000000000 F 1 1.00 0.44016600000E-01 1.0000000000 G 1 1.00 43.177375800 1.0000000000 G 1 1.00 21.932933100 1.0000000000 G 1 1.00 11.943083500 1.0000000000 G 1 1.00 6.4390928000 1.0000000000 G 1 1.00 3.4716900000 1.0000000000 G 1 1.00 1.8718173000 1.0000000000 G 1 1.00 0.98471950000 1.0000000000 G 1 1.00 0.51381760000 1.0000000000 G 1 1.00 0.27703810000 1.0000000000 H 2 1.00 65.631674900 0.14560987660 25.824781900 0.98934208640 H 1 1.00 11.894106500 1.0000000000 H 1 1.00 5.7443616000 1.0000000000 H 1 1.00 2.7743288000 1.0000000000 H 1 1.00 1.3399190000 1.0000000000 H 1 1.00 0.64714540000 1.0000000000 H 1 1.00 0.31255470000 1.0000000000 I 2 1.00 46.625748000 0.33473854970 20.076585500 0.94231104380 I 1 1.00 8.9050721000 1.0000000000 I 1 1.00 4.0367079000 1.0000000000 I 1 1.00 1.8543116000 1.0000000000 I 1 1.00 0.85561250000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Eu 0 S 6 1.00 2382.4959793 0.10409240000 453.67985920 0.30660770000 282.58690560 -0.74905570000 175.03194100 1.5073810000 109.09317520 -2.5821814000 67.656749900 5.2700913000 S 1 1.00 42.168135700 1.0000000000 S 1 1.00 26.021982700 1.0000000000 S 1 1.00 16.058320500 1.0000000000 S 1 1.00 9.9097636000 1.0000000000 S 1 1.00 6.1154661000 1.0000000000 S 1 1.00 3.7739715000 1.0000000000 S 1 1.00 2.3290034000 1.0000000000 S 1 1.00 1.4372878000 1.0000000000 S 1 1.00 0.88699090000 1.0000000000 S 1 1.00 0.54738900000 1.0000000000 S 1 1.00 0.33781120000 1.0000000000 S 1 1.00 0.20847450000 1.0000000000 S 1 1.00 0.12865670000 1.0000000000 S 1 1.00 0.80192400000E-01 1.0000000000 P 3 1.00 1038.9758352 0.11342736450 512.27853560 -0.37020556190 253.20844950 0.92199895600 P 1 1.00 125.44061780 1.0000000000 P 1 1.00 62.273344100 1.0000000000 P 1 1.00 30.973175600 1.0000000000 P 1 1.00 15.431348100 1.0000000000 P 1 1.00 7.6996538000 1.0000000000 P 1 1.00 3.8468208000 1.0000000000 P 1 1.00 1.9240220000 1.0000000000 P 1 1.00 0.96318350000 1.0000000000 P 1 1.00 0.48251670000 1.0000000000 P 1 1.00 0.24184280000 1.0000000000 P 1 1.00 0.12125070000 1.0000000000 P 1 1.00 0.60796600000E-01 1.0000000000 D 1 1.00 562.77351780 1.0000000000 D 1 1.00 280.51127250 1.0000000000 D 1 1.00 139.81929130 1.0000000000 D 1 1.00 69.692168500 1.0000000000 D 1 1.00 34.737691400 1.0000000000 D 1 1.00 17.314821200 1.0000000000 D 1 1.00 8.6304838000 1.0000000000 D 1 1.00 4.3018210000 1.0000000000 D 1 1.00 2.1442212000 1.0000000000 D 1 1.00 1.0687765000 1.0000000000 D 1 1.00 0.53272640000 1.0000000000 D 1 1.00 0.26553490000 1.0000000000 D 1 1.00 0.13235460000 1.0000000000 D 1 1.00 0.65971500000E-01 1.0000000000 F 1 1.00 233.62802100 1.0000000000 F 1 1.00 118.03111730 1.0000000000 F 1 1.00 65.416830400 1.0000000000 F 1 1.00 34.384547700 1.0000000000 F 1 1.00 18.343282900 1.0000000000 F 1 1.00 9.2186665000 1.0000000000 F 1 1.00 4.7604306000 1.0000000000 F 1 1.00 2.4263345000 1.0000000000 F 1 1.00 1.1864750000 1.0000000000 F 1 1.00 0.55404430000 1.0000000000 F 1 1.00 0.29558360000 1.0000000000 F 1 1.00 0.14855560000 1.0000000000 F 1 1.00 0.79254900000E-01 1.0000000000 G 1 1.00 48.817189600 1.0000000000 G 1 1.00 24.581878700 1.0000000000 G 1 1.00 12.733340600 1.0000000000 G 1 1.00 6.8542762000 1.0000000000 G 1 1.00 3.6896816000 1.0000000000 G 1 1.00 1.9861976000 1.0000000000 G 1 1.00 1.0445252000 1.0000000000 G 1 1.00 0.54758470000 1.0000000000 G 1 1.00 0.29477650000 1.0000000000 H 2 1.00 69.076442200 0.15422710790 27.282321200 0.98803542410 H 1 1.00 12.534049900 1.0000000000 H 1 1.00 6.0534278000 1.0000000000 H 1 1.00 2.9235972000 1.0000000000 H 1 1.00 1.4120112000 1.0000000000 H 1 1.00 0.68196400000 1.0000000000 H 1 1.00 0.32937120000 1.0000000000 I 2 1.00 50.806516400 0.31738448750 22.230215200 0.94829694040 I 1 1.00 9.9640046000 1.0000000000 I 1 1.00 4.5452459000 1.0000000000 I 1 1.00 2.0956851000 1.0000000000 I 1 1.00 0.96973740000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Gd 0 S 6 1.00 821.11438460 2.5549050000 506.67589480 -5.1375167000 312.65295840 6.3490431000 192.93020760 -5.0708966000 119.05372390 2.3294081000 73.466690000 2.3332829000 S 1 1.00 45.335913700 1.0000000000 S 1 1.00 27.976820500 1.0000000000 S 1 1.00 17.264662600 1.0000000000 S 1 1.00 10.654210300 1.0000000000 S 1 1.00 6.5748756000 1.0000000000 S 1 1.00 4.0574819000 1.0000000000 S 1 1.00 2.5039640000 1.0000000000 S 1 1.00 1.5452605000 1.0000000000 S 1 1.00 0.95362390000 1.0000000000 S 1 1.00 0.58851020000 1.0000000000 S 1 1.00 0.36318850000 1.0000000000 S 1 1.00 0.22413560000 1.0000000000 S 1 1.00 0.13832170000 1.0000000000 S 1 1.00 0.85363000000E-01 1.0000000000 P 3 1.00 837.42484120 0.87562056500E-01 411.94176760 -0.26905283180 208.13813110 0.95913683070 P 1 1.00 115.05671500 1.0000000000 P 1 1.00 59.152493000 1.0000000000 P 1 1.00 31.574314300 1.0000000000 P 1 1.00 16.068731600 1.0000000000 P 1 1.00 8.0073103000 1.0000000000 P 1 1.00 3.9828689000 1.0000000000 P 1 1.00 1.9975346000 1.0000000000 P 1 1.00 1.0030523000 1.0000000000 P 1 1.00 0.50415750000 1.0000000000 P 1 1.00 0.25357390000 1.0000000000 P 1 1.00 0.13146370000 1.0000000000 P 1 1.00 0.66157700000E-01 1.0000000000 D 1 1.00 567.21014580 1.0000000000 D 1 1.00 283.77118760 1.0000000000 D 1 1.00 141.97110680 1.0000000000 D 1 1.00 71.029435200 1.0000000000 D 1 1.00 35.537169700 1.0000000000 D 1 1.00 17.780040900 1.0000000000 D 1 1.00 8.8958505000 1.0000000000 D 1 1.00 4.4508848000 1.0000000000 D 1 1.00 2.2269413000 1.0000000000 D 1 1.00 1.1142279000 1.0000000000 D 1 1.00 0.55749580000 1.0000000000 D 1 1.00 0.27893990000 1.0000000000 D 1 1.00 0.13956640000 1.0000000000 D 1 1.00 0.69831500000E-01 1.0000000000 F 1 1.00 239.69386480 1.0000000000 F 1 1.00 126.65841290 1.0000000000 F 1 1.00 67.180271900 1.0000000000 F 1 1.00 35.409915700 1.0000000000 F 1 1.00 18.755411100 1.0000000000 F 1 1.00 9.4520704000 1.0000000000 F 1 1.00 4.8832463000 1.0000000000 F 1 1.00 2.4610351000 1.0000000000 F 1 1.00 1.1758287000 1.0000000000 F 1 1.00 0.58017890000 1.0000000000 F 1 1.00 0.30731640000 1.0000000000 F 1 1.00 0.15488300000 1.0000000000 F 1 1.00 0.82040600000E-01 1.0000000000 G 1 1.00 72.272621500 1.0000000000 G 1 1.00 38.011272800 1.0000000000 G 1 1.00 20.230603800 1.0000000000 G 1 1.00 10.383464300 1.0000000000 G 1 1.00 5.1917322000 1.0000000000 G 1 1.00 2.6218247000 1.0000000000 G 1 1.00 1.2850822000 1.0000000000 G 1 1.00 0.60139210000 1.0000000000 G 1 1.00 0.32007680000 1.0000000000 H 2 1.00 93.895904700 0.20115531560 45.345981800 0.97955935960 H 1 1.00 21.454187400 1.0000000000 H 1 1.00 10.576712400 1.0000000000 H 1 1.00 5.1081879000 1.0000000000 H 1 1.00 2.2883637000 1.0000000000 H 1 1.00 1.0298662000 1.0000000000 H 1 1.00 0.49739910000 1.0000000000 I 2 1.00 59.454350900 0.29184761030 25.615466900 0.95646483070 I 1 1.00 11.694581600 1.0000000000 I 1 1.00 5.4888453000 1.0000000000 I 1 1.00 2.5783253000 1.0000000000 I 1 1.00 1.0779655000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tb 0 S 6 1.00 1337.4369549 2.8139870000 763.00739890 -3.8021871000 438.87805940 4.1682060000 254.41470290 -1.9862342000 148.57403000 -0.91352630000 87.369708700 5.4421784000 S 1 1.00 51.713870100 1.0000000000 S 1 1.00 30.795580100 1.0000000000 S 1 1.00 18.442013100 1.0000000000 S 1 1.00 11.101120500 1.0000000000 S 1 1.00 6.7136804000 1.0000000000 S 1 1.00 4.0774039000 1.0000000000 S 1 1.00 2.4855771000 1.0000000000 S 1 1.00 1.5201276000 1.0000000000 S 1 1.00 0.93224260000 1.0000000000 S 1 1.00 0.57300560000 1.0000000000 S 1 1.00 0.35282010000 1.0000000000 S 1 1.00 0.21751780000 1.0000000000 S 1 1.00 0.13420380000 1.0000000000 S 1 1.00 0.82821700000E-01 1.0000000000 P 3 1.00 1233.3165311 0.15821808260 595.42646650 -0.34728465160 288.85355640 0.92431618460 P 1 1.00 140.75524920 1.0000000000 P 1 1.00 68.869653300 1.0000000000 P 1 1.00 33.822422600 1.0000000000 P 1 1.00 16.665958600 1.0000000000 P 1 1.00 8.2364154000 1.0000000000 P 1 1.00 4.0809440000 1.0000000000 P 1 1.00 2.0264143000 1.0000000000 P 1 1.00 1.0080238000 1.0000000000 P 1 1.00 0.50213090000 1.0000000000 P 1 1.00 0.25037720000 1.0000000000 P 1 1.00 0.12492000000 1.0000000000 P 1 1.00 0.62338400000E-01 1.0000000000 D 1 1.00 621.79959670 1.0000000000 D 1 1.00 308.27781590 1.0000000000 D 1 1.00 152.84364220 1.0000000000 D 1 1.00 75.781744200 1.0000000000 D 1 1.00 37.574462500 1.0000000000 D 1 1.00 18.630768200 1.0000000000 D 1 1.00 9.2379882000 1.0000000000 D 1 1.00 4.5806968000 1.0000000000 D 1 1.00 2.2713917000 1.0000000000 D 1 1.00 1.1263094000 1.0000000000 D 1 1.00 0.55850550000 1.0000000000 D 1 1.00 0.27694910000 1.0000000000 D 1 1.00 0.13733280000 1.0000000000 D 1 1.00 0.68100300000E-01 1.0000000000 F 1 1.00 251.10091290 1.0000000000 F 1 1.00 127.03980660 1.0000000000 F 1 1.00 70.125934400 1.0000000000 F 1 1.00 36.751311600 1.0000000000 F 1 1.00 19.548208100 1.0000000000 F 1 1.00 9.7953139000 1.0000000000 F 1 1.00 5.0158269000 1.0000000000 F 1 1.00 2.5362778000 1.0000000000 F 1 1.00 1.2136279000 1.0000000000 F 1 1.00 0.55626490000 1.0000000000 F 1 1.00 0.29154400000 1.0000000000 F 1 1.00 0.15508200000 1.0000000000 F 1 1.00 0.77712500000E-01 1.0000000000 G 1 1.00 72.402296000 1.0000000000 G 1 1.00 38.411535200 1.0000000000 G 1 1.00 20.854511100 1.0000000000 G 1 1.00 10.531528000 1.0000000000 G 1 1.00 5.2657640000 1.0000000000 G 1 1.00 2.6403646000 1.0000000000 G 1 1.00 1.3164410000 1.0000000000 G 1 1.00 0.65822050000 1.0000000000 G 1 1.00 0.26371770000 1.0000000000 H 2 1.00 91.547098500 0.27938334230 44.211652000 0.96017964360 H 1 1.00 21.352006000 1.0000000000 H 1 1.00 10.312135900 1.0000000000 H 1 1.00 5.0388269000 1.0000000000 H 1 1.00 2.4053895000 1.0000000000 H 1 1.00 1.1617393000 1.0000000000 H 1 1.00 0.52262510000 1.0000000000 I 2 1.00 61.397085700 0.30021534160 26.422257900 0.95387145290 I 1 1.00 11.987227800 1.0000000000 I 1 1.00 5.5760074000 1.0000000000 I 1 1.00 2.5916414000 1.0000000000 I 1 1.00 1.0585365000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Dy 0 S 6 1.00 1158.7438813 3.2203626000 677.30449880 -5.3618584000 398.16876260 6.5121899000 235.34671730 -5.0896606000 139.82205040 2.6167459000 83.471167100 1.6515272000 S 1 1.00 50.055908800 1.0000000000 S 1 1.00 30.143600400 1.0000000000 S 1 1.00 18.222875400 1.0000000000 S 1 1.00 11.055544600 1.0000000000 S 1 1.00 6.7288796000 1.0000000000 S 1 1.00 4.1073459000 1.0000000000 S 1 1.00 2.5135700000 1.0000000000 S 1 1.00 1.5416508000 1.0000000000 S 1 1.00 0.94732620000 1.0000000000 S 1 1.00 0.58302060000 1.0000000000 S 1 1.00 0.35924500000 1.0000000000 S 1 1.00 0.22154970000 1.0000000000 S 1 1.00 0.13670230000 1.0000000000 S 1 1.00 0.84363700000E-01 1.0000000000 P 3 1.00 562.67735220 0.51484168640 271.14400670 0.59561910720 133.26960760 -0.61658407130 P 1 1.00 66.729591600 1.0000000000 P 1 1.00 33.993380200 1.0000000000 P 1 1.00 17.593760400 1.0000000000 P 1 1.00 9.2380505000 1.0000000000 P 1 1.00 4.9135915000 1.0000000000 P 1 1.00 2.6431852000 1.0000000000 P 1 1.00 1.4356693000 1.0000000000 P 1 1.00 0.78604350000 1.0000000000 P 1 1.00 0.43306530000 1.0000000000 P 1 1.00 0.23966770000 1.0000000000 P 1 1.00 0.13299630000 1.0000000000 P 1 1.00 0.73868900000E-01 1.0000000000 D 1 1.00 652.93553900 1.0000000000 D 1 1.00 322.45341110 1.0000000000 D 1 1.00 159.24686580 1.0000000000 D 1 1.00 78.646867900 1.0000000000 D 1 1.00 38.841675800 1.0000000000 D 1 1.00 19.183146600 1.0000000000 D 1 1.00 9.4742853000 1.0000000000 D 1 1.00 4.6792600000 1.0000000000 D 1 1.00 2.3110607000 1.0000000000 D 1 1.00 1.1414276000 1.0000000000 D 1 1.00 0.56375140000 1.0000000000 D 1 1.00 0.27843790000 1.0000000000 D 1 1.00 0.13752140000 1.0000000000 D 1 1.00 0.67922300000E-01 1.0000000000 F 1 1.00 260.35721810 1.0000000000 F 1 1.00 129.97448570 1.0000000000 F 1 1.00 71.582321300 1.0000000000 F 1 1.00 37.563803500 1.0000000000 F 1 1.00 19.907063900 1.0000000000 F 1 1.00 9.9385301000 1.0000000000 F 1 1.00 5.0460174000 1.0000000000 F 1 1.00 2.5216145000 1.0000000000 F 1 1.00 1.2150095000 1.0000000000 F 1 1.00 0.55339290000 1.0000000000 F 1 1.00 0.29041940000 1.0000000000 F 1 1.00 0.15391690000 1.0000000000 F 1 1.00 0.76845700000E-01 1.0000000000 G 1 1.00 85.094915500 1.0000000000 G 1 1.00 42.547457800 1.0000000000 G 1 1.00 21.486466000 1.0000000000 G 1 1.00 10.743233000 1.0000000000 G 1 1.00 5.4643608000 1.0000000000 G 1 1.00 2.7111573000 1.0000000000 G 1 1.00 1.3400566000 1.0000000000 G 1 1.00 0.64196100000 1.0000000000 G 1 1.00 0.32098050000 1.0000000000 H 2 1.00 97.596866200 0.21858226670 47.133319900 0.97581852450 H 1 1.00 22.425388300 1.0000000000 H 1 1.00 10.993599600 1.0000000000 H 1 1.00 5.3095301000 1.0000000000 H 1 1.00 2.3896911000 1.0000000000 H 1 1.00 1.1064829000 1.0000000000 H 1 1.00 0.53440300000 1.0000000000 I 2 1.00 65.881567400 0.29660088840 28.522683200 0.95500152510 I 1 1.00 13.009158700 1.0000000000 I 1 1.00 6.0925623000 1.0000000000 I 1 1.00 2.8535747000 1.0000000000 I 1 1.00 1.2002682000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ho 0 S 6 1.00 797.22262140 0.49946090000 491.93327090 -1.2317245000 303.55577220 1.9867130000 187.31656480 -2.7395431000 115.58964700 3.7772626000 71.329047800 -3.9750465000 S 1 1.00 44.016785800 1.0000000000 S 1 1.00 27.162785800 1.0000000000 S 1 1.00 16.762317000 1.0000000000 S 1 1.00 10.344207400 1.0000000000 S 1 1.00 6.3835680000 1.0000000000 S 1 1.00 3.9394223000 1.0000000000 S 1 1.00 2.4311068000 1.0000000000 S 1 1.00 1.5002985000 1.0000000000 S 1 1.00 0.92587660000 1.0000000000 S 1 1.00 0.57138650000 1.0000000000 S 1 1.00 0.35262090000 1.0000000000 S 1 1.00 0.21761400000 1.0000000000 S 1 1.00 0.13429700000 1.0000000000 S 1 1.00 0.82879200000E-01 1.0000000000 P 3 1.00 272.89091800 0.35370214100E-01 151.57175080 -0.28157308070 84.188832300 0.95888766190 P 1 1.00 46.762441300 1.0000000000 P 1 1.00 25.974415000 1.0000000000 P 1 1.00 14.427786900 1.0000000000 P 1 1.00 8.0141681000 1.0000000000 P 1 1.00 4.4516540000 1.0000000000 P 1 1.00 2.4727944000 1.0000000000 P 1 1.00 1.3735919000 1.0000000000 P 1 1.00 0.76300950000 1.0000000000 P 1 1.00 0.42384220000 1.0000000000 P 1 1.00 0.23543970000 1.0000000000 P 1 1.00 0.13078450000 1.0000000000 P 1 1.00 0.72649600000E-01 1.0000000000 D 1 1.00 184.51854170 1.0000000000 D 1 1.00 70.217219300 1.0000000000 D 1 1.00 38.193802900 1.0000000000 D 1 1.00 20.411614700 1.0000000000 D 1 1.00 10.647291300 1.0000000000 D 1 1.00 5.6375082000 1.0000000000 D 1 1.00 2.9983640000 1.0000000000 D 1 1.00 1.6009157000 1.0000000000 D 1 1.00 0.85760070000 1.0000000000 D 1 1.00 0.46065670000 1.0000000000 D 1 1.00 0.24796260000 1.0000000000 D 1 1.00 0.13367520000 1.0000000000 D 1 1.00 0.72129000000E-01 1.0000000000 D 1 1.00 0.39320700000E-01 1.0000000000 F 1 1.00 155.89035170 1.0000000000 F 1 1.00 65.476476000 1.0000000000 F 1 1.00 36.062097200 1.0000000000 F 1 1.00 19.861538900 1.0000000000 F 1 1.00 10.830778800 1.0000000000 F 1 1.00 5.8769952000 1.0000000000 F 1 1.00 3.2208395000 1.0000000000 F 1 1.00 1.7564274000 1.0000000000 F 1 1.00 0.93894720000 1.0000000000 F 1 1.00 0.51717830000 1.0000000000 F 1 1.00 0.28485940000 1.0000000000 F 1 1.00 0.15534610000 1.0000000000 F 1 1.00 0.85564200000E-01 1.0000000000 G 1 1.00 87.132151800 1.0000000000 G 1 1.00 42.989559100 1.0000000000 G 1 1.00 21.361496700 1.0000000000 G 1 1.00 10.927673000 1.0000000000 G 1 1.00 5.6461389000 1.0000000000 G 1 1.00 2.8314986000 1.0000000000 G 1 1.00 1.3706607000 1.0000000000 G 1 1.00 0.60984290000 1.0000000000 G 1 1.00 0.33501790000 1.0000000000 H 2 1.00 99.047932600 0.25021048810 47.834096300 0.96819146430 H 1 1.00 22.908300600 1.0000000000 H 1 1.00 11.157052000 1.0000000000 H 1 1.00 5.3884720000 1.0000000000 H 1 1.00 2.6024731000 1.0000000000 H 1 1.00 1.2569255000 1.0000000000 H 1 1.00 0.56747850000 1.0000000000 I 2 1.00 63.818796700 0.32030579140 28.228376200 0.94731420340 I 1 1.00 12.617891200 1.0000000000 I 1 1.00 5.6829912000 1.0000000000 I 1 1.00 2.5713003000 1.0000000000 I 1 1.00 1.1651787000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Er 0 S 6 1.00 798.11363220 0.31515620000 492.48307700 -0.94173550000 303.89503940 1.8441483000 187.52591800 -3.0973093000 115.71883500 4.9576946000 71.408768300 -6.6112310000 S 1 1.00 44.065980800 1.0000000000 S 1 1.00 27.193144100 1.0000000000 S 1 1.00 16.781051300 1.0000000000 S 1 1.00 10.355768500 1.0000000000 S 1 1.00 6.3907026000 1.0000000000 S 1 1.00 3.9438252000 1.0000000000 S 1 1.00 2.4338239000 1.0000000000 S 1 1.00 1.5019753000 1.0000000000 S 1 1.00 0.92691140000 1.0000000000 S 1 1.00 0.57202510000 1.0000000000 S 1 1.00 0.35301500000 1.0000000000 S 1 1.00 0.21785720000 1.0000000000 S 1 1.00 0.13444710000 1.0000000000 S 1 1.00 0.82971900000E-01 1.0000000000 P 3 1.00 273.07469080 0.37450938800E-01 151.65471300 -0.27548929360 84.224299300 0.96057434710 P 1 1.00 46.776246900 1.0000000000 P 1 1.00 25.978809700 1.0000000000 P 1 1.00 14.428409800 1.0000000000 P 1 1.00 8.0135043000 1.0000000000 P 1 1.00 4.4507244000 1.0000000000 P 1 1.00 2.4719665000 1.0000000000 P 1 1.00 1.3729590000 1.0000000000 P 1 1.00 0.76256190000 1.0000000000 P 1 1.00 0.42354010000 1.0000000000 P 1 1.00 0.23524230000 1.0000000000 P 1 1.00 0.13065840000 1.0000000000 P 1 1.00 0.72570300000E-01 1.0000000000 D 1 1.00 223.86130800 1.0000000000 D 1 1.00 121.89680000 1.0000000000 D 1 1.00 66.313029900 1.0000000000 D 1 1.00 35.984952300 1.0000000000 D 1 1.00 19.820837400 1.0000000000 D 1 1.00 10.712407200 1.0000000000 D 1 1.00 5.7216764000 1.0000000000 D 1 1.00 3.0894925000 1.0000000000 D 1 1.00 1.6682162000 1.0000000000 D 1 1.00 0.90077980000 1.0000000000 D 1 1.00 0.48639130000 1.0000000000 D 1 1.00 0.26263560000 1.0000000000 D 1 1.00 0.14181480000 1.0000000000 D 1 1.00 0.76575500000E-01 1.0000000000 F 1 1.00 212.24498140 1.0000000000 F 1 1.00 65.994523000 1.0000000000 F 1 1.00 36.321129200 1.0000000000 F 1 1.00 19.989508000 1.0000000000 F 1 1.00 10.892444200 1.0000000000 F 1 1.00 5.8766367000 1.0000000000 F 1 1.00 3.2342716000 1.0000000000 F 1 1.00 1.7623979000 1.0000000000 F 1 1.00 0.94141030000 1.0000000000 F 1 1.00 0.51813180000 1.0000000000 F 1 1.00 0.28516180000 1.0000000000 F 1 1.00 0.15538940000 1.0000000000 F 1 1.00 0.85521100000E-01 1.0000000000 G 1 1.00 95.769673100 1.0000000000 G 1 1.00 44.597958800 1.0000000000 G 1 1.00 22.521969000 1.0000000000 G 1 1.00 11.260984500 1.0000000000 G 1 1.00 5.6867971000 1.0000000000 G 1 1.00 2.8100526000 1.0000000000 G 1 1.00 1.3644131000 1.0000000000 G 1 1.00 0.63510550000 1.0000000000 G 1 1.00 0.32814440000 1.0000000000 H 2 1.00 98.421537000 0.27130405840 47.531585500 0.96249369240 H 1 1.00 22.955367100 1.0000000000 H 1 1.00 11.086493000 1.0000000000 H 1 1.00 5.3543944000 1.0000000000 H 1 1.00 2.5860146000 1.0000000000 H 1 1.00 1.2489765000 1.0000000000 H 1 1.00 0.60322370000 1.0000000000 I 2 1.00 64.087990400 0.31063603230 28.686408800 0.95052893460 I 1 1.00 12.941561600 1.0000000000 I 1 1.00 5.8715139000 1.0000000000 I 1 1.00 2.6729568000 1.0000000000 I 1 1.00 1.2182256000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tm 0 S 6 1.00 795.06518630 0.19062090000 490.60200650 -0.68502840000 302.73429290 1.5086747000 186.80965080 -2.8990215000 115.27683950 5.3122504000 71.136017900 -7.9291409000 S 1 1.00 43.897668000 1.0000000000 S 1 1.00 27.089278200 1.0000000000 S 1 1.00 16.716955000 1.0000000000 S 1 1.00 10.316214000 1.0000000000 S 1 1.00 6.3662929000 1.0000000000 S 1 1.00 3.9287615000 1.0000000000 S 1 1.00 2.4245278000 1.0000000000 S 1 1.00 1.4962384000 1.0000000000 S 1 1.00 0.92337100000 1.0000000000 S 1 1.00 0.56984020000 1.0000000000 S 1 1.00 0.35166660000 1.0000000000 S 1 1.00 0.21702510000 1.0000000000 S 1 1.00 0.13393350000 1.0000000000 S 1 1.00 0.82654900000E-01 1.0000000000 P 3 1.00 271.64834100 0.34315572400E-01 150.86257570 -0.27402249090 83.784370900 0.96111087600 P 1 1.00 46.531920800 1.0000000000 P 1 1.00 25.843114700 1.0000000000 P 1 1.00 14.353046000 1.0000000000 P 1 1.00 7.9716474000 1.0000000000 P 1 1.00 4.4274769000 1.0000000000 P 1 1.00 2.4590547000 1.0000000000 P 1 1.00 1.3657876000 1.0000000000 P 1 1.00 0.75857880000 1.0000000000 P 1 1.00 0.42132780000 1.0000000000 P 1 1.00 0.23401360000 1.0000000000 P 1 1.00 0.12997590000 1.0000000000 P 1 1.00 0.72191300000E-01 1.0000000000 D 1 1.00 226.79416570 1.0000000000 D 1 1.00 122.43580290 1.0000000000 D 1 1.00 67.887773600 1.0000000000 D 1 1.00 36.736245100 1.0000000000 D 1 1.00 20.178121100 1.0000000000 D 1 1.00 10.890397500 1.0000000000 D 1 1.00 5.7924392000 1.0000000000 D 1 1.00 3.1190268000 1.0000000000 D 1 1.00 1.6795010000 1.0000000000 D 1 1.00 0.90436610000 1.0000000000 D 1 1.00 0.48697940000 1.0000000000 D 1 1.00 0.26222760000 1.0000000000 D 1 1.00 0.14120410000 1.0000000000 D 1 1.00 0.76035500000E-01 1.0000000000 F 1 1.00 208.72200340 1.0000000000 F 1 1.00 68.227565000 1.0000000000 F 1 1.00 37.579603500 1.0000000000 F 1 1.00 20.818169900 1.0000000000 F 1 1.00 11.257810500 1.0000000000 F 1 1.00 6.0696168000 1.0000000000 F 1 1.00 3.2984639000 1.0000000000 F 1 1.00 1.7868197000 1.0000000000 F 1 1.00 0.93982540000 1.0000000000 F 1 1.00 0.51459100000 1.0000000000 F 1 1.00 0.28463120000 1.0000000000 F 1 1.00 0.15435420000 1.0000000000 F 1 1.00 0.85391800000E-01 1.0000000000 G 1 1.00 103.03068850 1.0000000000 G 1 1.00 45.231871700 1.0000000000 G 1 1.00 22.795515200 1.0000000000 G 1 1.00 11.511735000 1.0000000000 G 1 1.00 5.7558675000 1.0000000000 G 1 1.00 2.8170655000 1.0000000000 G 1 1.00 1.3610063000 1.0000000000 G 1 1.00 0.63930290000 1.0000000000 G 1 1.00 0.33207110000 1.0000000000 H 2 1.00 109.08536800 0.25246478930 48.859567200 0.96760608210 H 1 1.00 23.596715500 1.0000000000 H 1 1.00 11.510200000 1.0000000000 H 1 1.00 5.5590303000 1.0000000000 H 1 1.00 2.6848477000 1.0000000000 H 1 1.00 1.2967102000 1.0000000000 H 1 1.00 0.51796960000 1.0000000000 I 2 1.00 68.221028500 0.31596754500 30.449443000 0.94876999870 I 1 1.00 13.698021200 1.0000000000 I 1 1.00 6.1971768000 1.0000000000 I 1 1.00 2.8132684000 1.0000000000 I 1 1.00 1.2785665000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Yb 0 S 6 1.00 791.89033950 0.96009700000E-01 488.64293920 -0.49205960000 301.52541720 1.2919503000 186.06368430 -2.8475112000 114.81651710 5.7231417000 70.851958300 -9.6864798000 S 1 1.00 43.722376300 1.0000000000 S 1 1.00 26.981105500 1.0000000000 S 1 1.00 16.650201000 1.0000000000 S 1 1.00 10.275019400 1.0000000000 S 1 1.00 6.3408711000 1.0000000000 S 1 1.00 3.9130732000 1.0000000000 S 1 1.00 2.4148462000 1.0000000000 S 1 1.00 1.4902636000 1.0000000000 S 1 1.00 0.91968380000 1.0000000000 S 1 1.00 0.56756470000 1.0000000000 S 1 1.00 0.35026230000 1.0000000000 S 1 1.00 0.21615850000 1.0000000000 S 1 1.00 0.13339870000 1.0000000000 S 1 1.00 0.82324900000E-01 1.0000000000 P 3 1.00 270.31410080 0.26194066100E-01 150.12159230 -0.27061324990 83.372851900 0.96233172030 P 1 1.00 46.303372500 1.0000000000 P 1 1.00 25.716182500 1.0000000000 P 1 1.00 14.282548900 1.0000000000 P 1 1.00 7.9324935000 1.0000000000 P 1 1.00 4.4057307000 1.0000000000 P 1 1.00 2.4469767000 1.0000000000 P 1 1.00 1.3590794000 1.0000000000 P 1 1.00 0.75485290000 1.0000000000 P 1 1.00 0.41925840000 1.0000000000 P 1 1.00 0.23286420000 1.0000000000 P 1 1.00 0.12933750000 1.0000000000 P 1 1.00 0.71836700000E-01 1.0000000000 D 1 1.00 253.19199230 1.0000000000 D 1 1.00 135.52786130 1.0000000000 D 1 1.00 72.546183000 1.0000000000 D 1 1.00 38.833566000 1.0000000000 D 1 1.00 20.787681800 1.0000000000 D 1 1.00 11.127825100 1.0000000000 D 1 1.00 5.9568865000 1.0000000000 D 1 1.00 3.1888384000 1.0000000000 D 1 1.00 1.7070618000 1.0000000000 D 1 1.00 0.91383720000 1.0000000000 D 1 1.00 0.48920480000 1.0000000000 D 1 1.00 0.26188710000 1.0000000000 D 1 1.00 0.14019690000 1.0000000000 D 1 1.00 0.75052200000E-01 1.0000000000 F 1 1.00 211.35580460 1.0000000000 F 1 1.00 70.195621300 1.0000000000 F 1 1.00 38.657267100 1.0000000000 F 1 1.00 21.190797100 1.0000000000 F 1 1.00 11.367266700 1.0000000000 F 1 1.00 6.1807962000 1.0000000000 F 1 1.00 3.2978581000 1.0000000000 F 1 1.00 1.7822676000 1.0000000000 F 1 1.00 0.92714590000 1.0000000000 F 1 1.00 0.51273670000 1.0000000000 F 1 1.00 0.28381050000 1.0000000000 F 1 1.00 0.15408860000 1.0000000000 F 1 1.00 0.85356900000E-01 1.0000000000 G 1 1.00 120.97638770 1.0000000000 G 1 1.00 51.200000000 1.0000000000 G 1 1.00 25.600000000 1.0000000000 G 1 1.00 12.800000000 1.0000000000 G 1 1.00 6.4000000000 1.0000000000 G 1 1.00 3.1064866000 1.0000000000 G 1 1.00 1.4739018000 1.0000000000 G 1 1.00 0.66044330000 1.0000000000 G 1 1.00 0.33022170000 1.0000000000 H 2 1.00 106.80955860 0.26856198000 50.725973300 0.96326240600 H 1 1.00 24.214159700 1.0000000000 H 1 1.00 11.607327000 1.0000000000 H 1 1.00 5.5823732000 1.0000000000 H 1 1.00 2.6910725000 1.0000000000 H 1 1.00 1.2991073000 1.0000000000 H 1 1.00 0.62743570000 1.0000000000 I 2 1.00 68.614521100 0.30955322350 30.870690200 0.95088211770 I 1 1.00 13.970403400 1.0000000000 I 1 1.00 6.3487675000 1.0000000000 I 1 1.00 2.8924395000 1.0000000000 I 1 1.00 1.3188778000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Lu 0 S 6 1.00 872.39228480 -0.16642200000E-01 538.31737670 -0.22089740000 332.17787180 0.88909580000 204.97853620 -2.3187360000 126.48852840 4.9077035000 78.054622800 -8.3660496000 S 1 1.00 48.167103200 1.0000000000 S 1 1.00 29.723949300 1.0000000000 S 1 1.00 18.342826200 1.0000000000 S 1 1.00 11.319556700 1.0000000000 S 1 1.00 6.9854710000 1.0000000000 S 1 1.00 4.3108682000 1.0000000000 S 1 1.00 2.6603345000 1.0000000000 S 1 1.00 1.6417607000 1.0000000000 S 1 1.00 1.0131769000 1.0000000000 S 1 1.00 0.62526220000 1.0000000000 S 1 1.00 0.38586930000 1.0000000000 S 1 1.00 0.23813270000 1.0000000000 S 1 1.00 0.14695980000 1.0000000000 S 1 1.00 0.90693900000E-01 1.0000000000 P 3 1.00 291.31183650 0.50065789500E-01 161.78289110 -0.26818954290 89.849173700 0.96206433560 P 1 1.00 49.900173300 1.0000000000 P 1 1.00 27.713790500 1.0000000000 P 1 1.00 15.392003400 1.0000000000 P 1 1.00 8.5486819000 1.0000000000 P 1 1.00 4.7479636000 1.0000000000 P 1 1.00 2.6370555000 1.0000000000 P 1 1.00 1.4646513000 1.0000000000 P 1 1.00 0.81348910000 1.0000000000 P 1 1.00 0.45182600000 1.0000000000 P 1 1.00 0.25095280000 1.0000000000 P 1 1.00 0.13938430000 1.0000000000 P 1 1.00 0.77416900000E-01 1.0000000000 D 1 1.00 176.91423300 1.0000000000 D 1 1.00 98.268271200 1.0000000000 D 1 1.00 54.584736800 1.0000000000 D 1 1.00 30.320464400 1.0000000000 D 1 1.00 16.842500100 1.0000000000 D 1 1.00 9.3558384000 1.0000000000 D 1 1.00 5.1971310000 1.0000000000 D 1 1.00 2.8870133000 1.0000000000 D 1 1.00 1.6037528000 1.0000000000 D 1 1.00 0.89090000000 1.0000000000 D 1 1.00 0.49490600000 1.0000000000 D 1 1.00 0.27492740000 1.0000000000 D 1 1.00 0.15272650000 1.0000000000 D 1 1.00 0.84842000000E-01 1.0000000000 F 1 1.00 219.43362890 1.0000000000 F 1 1.00 72.466301500 1.0000000000 F 1 1.00 37.703926000 1.0000000000 F 1 1.00 20.483471100 1.0000000000 F 1 1.00 11.290483600 1.0000000000 F 1 1.00 6.2146190000 1.0000000000 F 1 1.00 3.2977829000 1.0000000000 F 1 1.00 1.8004884000 1.0000000000 F 1 1.00 0.97420500000 1.0000000000 F 1 1.00 0.54023240000 1.0000000000 F 1 1.00 0.30207330000 1.0000000000 F 1 1.00 0.16756870000 1.0000000000 F 1 1.00 0.93017300000E-01 1.0000000000 G 1 1.00 127.11231300 1.0000000000 G 1 1.00 52.712398600 1.0000000000 G 1 1.00 26.356199300 1.0000000000 G 1 1.00 13.178099600 1.0000000000 G 1 1.00 6.5890498000 1.0000000000 G 1 1.00 3.3274701000 1.0000000000 G 1 1.00 1.6309529000 1.0000000000 G 1 1.00 0.68310580000 1.0000000000 G 1 1.00 0.34155290000 1.0000000000 H 2 1.00 112.15613060 0.26937924130 52.149785700 0.96303417610 H 1 1.00 24.527649900 1.0000000000 H 1 1.00 11.645863700 1.0000000000 H 1 1.00 5.5707428000 1.0000000000 H 1 1.00 2.6790036000 1.0000000000 H 1 1.00 1.2925005000 1.0000000000 H 1 1.00 0.62424470000 1.0000000000 I 2 1.00 77.088581600 0.29548673740 34.984890600 0.95534684170 I 1 1.00 16.091272400 1.0000000000 I 1 1.00 7.4731765000 1.0000000000 I 1 1.00 3.4911038000 1.0000000000 I 1 1.00 1.6340719000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** libint-2.3.0-beta.3/lib/basis/def2-tzvp.g94000066400000000000000000001606401303576675600201150ustar00rootroot00000000000000! Def2-TZVP EMSL Basis Set Exchange Library 2/01/15 6:36 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). ! **** H 0 S 3 1.00 34.0613410 0.60251978E-02 5.1235746 0.45021094E-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 0.8000000 1.0000000 **** He 0 S 3 1.00 98.078321616 0.75803064967E-02 14.764404247 0.54848620937E-01 3.3185831473 0.22074382186 S 1 1.00 0.87413869551 1.0000000 S 1 1.00 0.24459897208 1.0000000 P 1 1.00 1.0000000 1.0000000 **** Li 0 S 6 1.00 6269.2628010 0.20540968826E-03 940.31612431 0.15916554089E-02 214.22107528 0.82869829707E-02 60.759840184 0.33856374249E-01 19.915152032 0.11103225876 7.3171509797 0.27449383329 S 2 1.00 2.9724674216 0.23792456411 1.2639852314 0.30765411924 S 1 1.00 0.51427489953 1.0000000 S 1 1.00 0.77030885901E-01 1.0000000 S 1 1.00 0.28938896433E-01 1.0000000 P 1 1.00 0.4000000 1.0000000 P 1 1.00 0.0600000 1.0000000 P 1 1.00 3.3270000 1.0000000 **** Be 0 S 6 1.00 4700.2365626 0.23584389316E-03 704.82845622 0.18243791019E-02 160.43110478 0.93966148224E-02 45.425347336 0.36908924159E-01 14.798334125 0.10897561281 5.3512452537 0.21694284551 S 2 1.00 2.1542044819 0.44695408857 0.93363744400 0.20866985771 S 1 1.00 0.18791432989 1.0000000 S 1 1.00 0.74648267947E-01 1.0000000 S 1 1.00 0.32650484598E-01 1.0000000 P 2 1.00 0.71695694366 -0.16877854032 0.19541932860 -0.51403419628 P 1 1.00 3.6316917145 1.0000000 P 1 1.00 0.60515465890E-01 1.0000000 D 1 1.00 0.1800000 1.0000000 **** B 0 S 6 1.00 8564.8660687 0.22837198155E-03 1284.1516263 0.17682576447E-02 292.27871604 0.91407080516E-02 82.775469176 0.36342638989E-01 27.017939269 0.11063458441 9.8149619660 0.23367344321 S 2 1.00 3.9318559059 0.41818777978 1.6595599712 0.22325473798 S 1 1.00 0.35762965239 1.0000000 S 1 1.00 0.14246277496 1.0000000 S 1 1.00 0.60560594768E-01 1.0000000 P 4 1.00 22.453875803 0.50265575179E-02 5.1045058330 0.32801738965E-01 1.4986081344 0.13151230768 0.50927831315 0.33197167769 P 1 1.00 0.18147077798 1.0000000 P 1 1.00 0.64621893904E-01 1.0000000 D 1 1.00 0.66100000 1.0000000 D 1 1.00 0.19900000 1.0000000 F 1 1.00 0.49000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352E-03 2035.2333680 0.17232738252E-02 463.22562359 0.89255715314E-02 131.20019598 0.35727984502E-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028E-01 1.0000000 P 4 1.00 34.697232244 0.53333657805E-02 7.9582622826 0.35864109092E-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 1.0000000 P 1 1.00 0.10056823671 1.0000000 D 1 1.00 1.09700000 1.0000000 D 1 1.00 0.31800000 1.0000000 F 1 1.00 0.76100000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991E-03 2957.8958745 0.16960708803E-02 673.22133595 0.87954603538E-02 190.68249494 0.35359382605E-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 P 4 1.00 49.200380510 0.55552416751E-02 11.346790537 0.38052379723E-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 1.0000000 P 1 1.00 0.14260826011 1.0000000 D 1 1.00 1.65400000 1.0000000 D 1 1.00 0.46900000 1.0000000 F 1 1.00 1.09300000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 P 4 1.00 63.274954801 0.60685103418E-02 14.627049379 0.41912575824E-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 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1.00 1.7735933962 1.0000000 S 1 1.00 0.45197413664 1.0000000 S 1 1.00 0.16613377099 1.0000000 P 6 1.00 3019.6955723 0.24971049798E-02 715.35481126 0.20419267596E-01 229.98328751 0.96897148309E-01 86.167844615 0.28053901252 34.667870802 0.44606390473 14.113870307 0.24410073923 P 4 1.00 57.085653082 -0.21855950710E-01 8.8193845840 0.32707075320 3.9340302872 0.57855229520 1.7998830384 0.33570987698 P 1 1.00 0.66899410512 1.0000000 P 1 1.00 0.27136238231 1.0000000 P 1 1.00 0.10083790243 1.0000000 D 5 1.00 168.85370257 0.89663981988E-02 49.977949919 0.62062059316E-01 18.274913338 0.21474732384 7.2455694631 0.40335336746 2.8562315025 0.42208813080 D 1 1.00 1.0459621144 1.0000000 D 1 1.00 0.56865655 1.0000000 D 1 1.00 0.22031490 1.0000000 F 1 1.00 0.57083312 1.0000000 **** Kr 0 S 8 1.00 600250.9757500 0.23740610399E-03 89976.6507810 0.18410240539E-02 20476.8142250 0.95795580699E-02 5796.1554078 0.39020650488E-01 1887.5913196 0.12772645628 679.11458519 0.30596521300 264.38244511 0.44857474437 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libint-2.3.0-beta.3/lib/basis/def2-tzvpd-c.g94000066400000000000000000003361601303576675600205030ustar00rootroot00000000000000def2-TZVPD C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 S 1 1.00 9.33521609 .64609379 S 1 1.00 1.86110704 1.37005241 S 1 1.00 .59512466 1.00000000 S 1 1.00 .26448099 1.00000000 P 2 1.00 2.45249821 .13284956 1.35403830 1.45276215 P 1 1.00 .59522394 1.00000000 D 2 1.00 1.58163766 1.49367397 .62743960 -.01070690 S 1 1.00 0.170287 1.0 P 1 1.00 0.194691 1.0 D 1 1.00 0.416309 1.0 ! A. Hellweg, D. Rappoport, to be published. **** He 0 S 1 1.00 24.71889717 .26232950 S 1 1.00 5.35952422 .74373221 S 1 1.00 1.56023734 1.00000000 S 1 1.00 .55343668 1.00000000 P 1 1.00 6.94853275 -.26439504 P 1 1.00 3.47887085 1.62594634 P 1 1.00 1.23998485 1.00000000 S 1 1.00 0.331944 1.0 P 1 1.00 0.464581 1.0 D 1 1.00 0.25054 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Li 0 S 1 1.00 85.45104308 .25324236 S 1 1.00 17.87567441 1.43298030 S 1 1.00 4.47193376 .90772073 S 1 1.00 2.71544889 .23753913 S 1 1.00 1.18173544 -.44771122 S 1 1.00 .42837629 1.00000000 S 1 1.00 .16838543 1.00000000 S 1 1.00 .10506578 1.00000000 S 1 1.00 .04332633 1.00000000 P 1 1.00 7.13462429 .21273138 P 1 1.00 2.65072928 .38815992 P 1 1.00 .68766224 1.43472717 P 1 1.00 .33680161 1.00000000 P 1 1.00 .15852579 1.00000000 D 1 1.00 3.66955976 -.76839821 D 1 1.00 .63295635 1.77449682 D 1 1.00 .14763175 1.23018018 S 1 1.00 0.00342915 1.0 P 1 1.00 0.0458355 1.0 D 1 1.00 0.0503427 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Be 0 S 1 1.00 86.811 1.0 S 1 1.00 17.9817 1.0 S 1 1.00 7.76959 1.0 S 1 1.00 2.77177 1.0 S 1 1.00 1.14846 1.0 S 1 1.00 0.393302 1.0 S 1 1.00 0.231354 1.0 S 1 1.00 0.0968246 1.0 S 1 1.00 0.056588 1.0 P 1 1.00 17.1963 1.0 P 1 1.00 6.33913 1.0 P 1 1.00 2.72354 1.0 P 1 1.00 0.747063 1.0 P 1 1.00 0.304757 1.0 P 1 1.00 0.127151 1.0 D 1 1.00 2.75539 1.0 D 1 1.00 0.464602 1.0 D 1 1.00 0.270137 1.0 F 1 1.00 0.222911 1.0 S 1 1.00 0.00148388 1.0 P 1 1.00 0.0558677 1.0 D 1 1.00 0.150925 1.0 ! A. Hellweg, D. Rappoport, to be published. **** B 0 S 1 1.00 146.41098372 .75852308 S 1 1.00 31.84652451 1.61698852 S 1 1.00 12.98314672 .52609360 S 1 1.00 5.48098028 1.00000000 S 1 1.00 1.96749781 1.00000000 S 1 1.00 .68668946 1.00000000 S 1 1.00 .24674611 1.00000000 S 1 1.00 .14934320 1.00000000 P 1 1.00 16.14221491 1.11913551 P 1 1.00 4.19045214 1.15216884 P 1 1.00 1.78158518 1.00000000 P 1 1.00 .71351509 1.00000000 P 1 1.00 .32237849 1.00000000 P 1 1.00 .15324320 1.00000000 D 2 1.00 6.52130491 .20543871 2.31591148 1.42659072 D 1 1.00 .86363911 1.00000000 D 1 1.00 .37498583 1.00000000 D 1 1.00 .14209836 1.00000000 F 1 1.00 2.21866183 .81087004 F 1 1.00 .74288816 1.75975495 F 1 1.00 .39772732 .33568155 G 1 1.00 .76379684 1.00000000 S 1 1.00 0.0814513 1.0 P 1 1.00 0.0808786 1.0 D 1 1.00 0.0837404 1.0 F 1 1.00 0.13618 1.0 ! A. Hellweg, D. Rappoport, to be published. **** C 0 S 1 1.00 281.47693316 .48911748 S 1 1.00 59.86260691 1.52506644 S 1 1.00 23.28284492 .53278071 S 1 1.00 9.43365439 1.00000000 S 1 1.00 3.31157947 1.00000000 S 1 1.00 1.07438579 1.00000000 S 1 1.00 .40591700 1.00000000 S 1 1.00 .20682782 1.00000000 P 1 1.00 24.79432276 1.27505829 P 1 1.00 6.37908678 1.30659648 P 1 1.00 2.73619827 1.00000000 P 1 1.00 1.13180785 1.00000000 P 1 1.00 .49171280 1.00000000 P 1 1.00 .23760591 1.00000000 D 2 1.00 9.06768796 .47011119 3.41167689 1.34112442 D 1 1.00 1.41501615 1.00000000 D 1 1.00 .58793486 1.00000000 D 1 1.00 .25753087 1.00000000 F 1 1.00 2.38701735 .79093613 F 1 1.00 1.16067992 1.39179984 F 1 1.00 .55289817 .10532469 G 1 1.00 1.22884707 1.00000000 S 1 1.00 0.115902 1.0 P 1 1.00 0.141818 1.0 D 1 1.00 0.12669 1.0 F 1 1.00 0.211591 1.0 ! A. Hellweg, D. Rappoport, to be published. **** N 0 S 1 1.00 291.18394257 .56533084 S 1 1.00 62.03053238 1.37490932 S 1 1.00 21.98113229 .28294012 S 1 1.00 9.06711534 1.00000000 S 1 1.00 3.60654848 1.00000000 S 1 1.00 1.37284474 1.00000000 S 1 1.00 .63709085 1.00000000 S 1 1.00 .26907231 1.00000000 P 1 1.00 34.12169197 1.03739350 P 1 1.00 8.66927085 .98879118 P 1 1.00 3.96958444 1.00000000 P 1 1.00 1.67569027 1.00000000 P 1 1.00 .69769401 1.00000000 P 1 1.00 .33582544 1.00000000 D 2 1.00 12.72717340 .53636257 5.02916611 1.31247449 D 1 1.00 2.09125025 1.00000000 D 1 1.00 .85902043 1.00000000 D 1 1.00 .35068479 1.00000000 F 1 1.00 3.46865369 .90354051 F 1 1.00 1.66865042 1.65562725 F 1 1.00 .80947600 .24984638 G 1 1.00 1.78131415 1.00000000 S 1 1.00 0.11793 1.0 P 1 1.00 0.210229 1.0 D 1 1.00 0.139219 1.0 F 1 1.00 0.290095 1.0 ! A. Hellweg, D. Rappoport, to be published. **** O 0 S 1 1.00 364.91291000 .58060340 S 1 1.00 77.38709400 1.40179846 S 1 1.00 24.30170600 .34994600 S 1 1.00 8.43695450 1.00000000 S 1 1.00 3.15279410 1.00000000 S 1 1.00 1.57754300 1.00000000 S 1 1.00 .78178244 1.00000000 S 1 1.00 .31652679 1.00000000 P 1 1.00 56.73594800 1.04911649 P 1 1.00 14.99721700 1.13960439 P 1 1.00 5.64281160 1.00000000 P 1 1.00 2.40692198 1.00000000 P 1 1.00 1.02640596 1.00000000 P 1 1.00 .43769977 1.00000000 D 2 1.00 12.44682100 1.14971821 6.12169170 .95355196 D 1 1.00 2.71029490 1.00000000 D 1 1.00 1.15240610 1.00000000 D 1 1.00 .41386174 1.00000000 F 1 1.00 4.77935390 .36170900 F 1 1.00 2.32046420 1.78111990 F 1 1.00 1.09128040 .45330353 G 1 1.00 2.33831070 1.00000000 S 1 1.00 0.0980545 1.0 P 1 1.00 0.213654 1.0 D 1 1.00 0.150934 1.0 F 1 1.00 0.309925 1.0 ! A. Hellweg, D. Rappoport, to be published. **** F 0 S 1 1.00 423.09461295 .76390649 S 1 1.00 94.25656621 1.36572654 S 1 1.00 32.83700743 .46102666 S 1 1.00 11.82804368 1.00000000 S 1 1.00 4.57669070 1.00000000 S 1 1.00 2.03364328 1.00000000 S 1 1.00 .98129033 1.00000000 S 1 1.00 .39644813 1.00000000 P 1 1.00 53.94494177 1.59714200 P 1 1.00 14.01875386 1.12931208 P 1 1.00 4.90086412 1.00000000 P 1 1.00 2.53312778 1.00000000 P 1 1.00 1.17650888 1.00000000 P 1 1.00 .52636887 1.00000000 D 2 1.00 25.04696132 .59910575 9.58418954 1.00663766 D 1 1.00 3.48946293 1.00000000 D 1 1.00 1.58103228 1.00000000 D 1 1.00 .50968658 1.00000000 F 1 1.00 6.51676748 .17116274 F 1 1.00 3.08300338 1.44883740 F 1 1.00 1.43439592 .43282911 G 1 1.00 3.12578867 1.00000000 S 1 1.00 0.12685 1.0 P 1 1.00 0.224207 1.0 D 1 1.00 0.207514 1.0 F 1 1.00 0.408409 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ne 0 S 1 1.00 626.227 1.0 S 1 1.00 141.09 1.0 S 1 1.00 29.4706 1.0 S 1 1.00 11.3204 1.0 S 1 1.00 4.62065 1.0 S 1 1.00 1.88601 1.0 S 1 1.00 1.09986 1.0 S 1 1.00 0.506496 1.0 P 1 1.00 89.1569 1.0 P 1 1.00 25.1456 1.0 P 1 1.00 8.54541 1.0 P 1 1.00 3.87801 1.0 P 1 1.00 1.61638 1.0 P 1 1.00 0.676412 1.0 D 2 1.00 25.0470 0.701458 9.58419 0.991667 D 1 1.00 4.56241 1.0 D 1 1.00 2.14273 1.0 D 1 1.00 0.627853 1.0 F 1 1.00 9.17098 1.0 F 1 1.00 4.20953 1.0 F 1 1.00 1.90355 1.0 G 1 1.00 4.10996 1.0 S 1 1.00 0.112543 1.0 P 1 1.00 0.345699 1.0 D 1 1.00 0.328397 1.0 F 1 1.00 0.580591 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Na 0 S 1 1.00 217.13 1.0 S 1 1.00 80.1297 1.0 S 1 1.00 30.5754 1.0 S 1 1.00 11.5974 1.0 S 1 1.00 4.45441 1.0 S 1 1.00 1.76426 1.0 S 1 1.00 0.83436 1.0 S 1 1.00 0.367879 1.0 S 1 1.00 0.160069 1.0 S 1 1.00 0.0695912 1.0 P 1 1.00 43.0412 1.0 P 1 1.00 14.6233 1.0 P 1 1.00 4.9224 1.0 P 1 1.00 2.85604 1.0 P 1 1.00 1.01439 1.0 P 1 1.00 0.439945 1.0 P 1 1.00 0.138729 1.0 P 1 1.00 0.0840476 1.0 D 1 1.00 25.231 1.0 D 1 1.00 8.52236 1.0 D 1 1.00 3.81672 1.0 D 1 1.00 1.1589 1.0 D 1 1.00 0.513551 1.0 D 1 1.00 0.150427 1.0 F 1 1.00 8.48954 1.0 F 1 1.00 3.93394 1.0 F 1 1.00 1.21949 1.0 F 1 1.00 0.49973 1.0 F 1 1.00 0.199753 1.0 S 1 1.00 0.0392989 1.0 P 1 1.00 0.0286975 1.0 D 1 1.00 0.123627 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mg 0 S 1 1.00 217.78 1.0 S 1 1.00 76.5198 1.0 S 1 1.00 28.5192 1.0 S 1 1.00 11.7105 1.0 S 1 1.00 5.36097 1.0 S 1 1.00 2.12784 1.0 S 1 1.00 0.907795 1.0 S 1 1.00 0.374607 1.0 S 1 1.00 0.169664 1.0 S 1 1.00 0.082582 1.0 P 1 1.00 51.3402 1.0 P 1 1.00 13.4595 1.0 P 1 1.00 5.56068 1.0 P 1 1.00 3.67248 1.0 P 1 1.00 1.34778 1.0 P 1 1.00 0.762616 1.0 P 1 1.00 0.266713 1.0 P 1 1.00 0.108417 1.0 D 1 1.00 21.8532 1.0 D 1 1.00 6.06006 1.0 D 1 1.00 3.39844 1.0 D 1 1.00 1.28382 1.0 D 1 1.00 0.372446 1.0 D 1 1.00 0.131873 1.0 F 1 1.00 10.7197 1.0 F 1 1.00 5.07379 1.0 F 1 1.00 1.2132 1.0 F 1 1.00 0.307075 1.0 S 1 1.00 0.0163826 1.0 P 1 1.00 0.045095 1.0 D 1 1.00 0.025223 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Al 0 S 2 1.00 300.70420000 1.18256078 104.82771000 .75032101 S 1 1.00 40.61713600 .78924033 S 1 1.00 16.22645300 1.00000000 S 1 1.00 6.81052490 1.00000000 S 1 1.00 3.10160330 1.00000000 S 1 1.00 1.29231030 1.00000000 S 1 1.00 .60814018 1.00000000 S 1 1.00 .26726985 1.00000000 S 1 1.00 .14466385 1.00000000 P 1 1.00 77.97510800 -.82198532 P 1 1.00 9.55563635 .83563139 P 1 1.00 5.62096256 1.80463505 P 1 1.00 2.19926770 1.00000000 P 1 1.00 .85134663 1.00000000 P 1 1.00 .34984438 1.00000000 P 1 1.00 .16734354 1.00000000 D 2 1.00 35.79413300 .86201923 12.01432900 1.40646258 D 1 1.00 4.40139680 .59250754 D 1 1.00 2.10813750 1.00000000 D 1 1.00 .96561981 1.00000000 D 1 1.00 .44612743 1.00000000 D 1 1.00 .19549324 1.00000000 F 1 1.00 5.7814992206 1.0000000000 F 1 1.00 2.6295880422 1.0000000000 F 1 1.00 0.68404350994 1.0000000000 F 1 1.00 0.45836706642 1.0000000000 F 1 1.00 0.20677096320 1.0000000000 G 1 1.00 1.3010473175 1.0000000000 G 1 1.00 0.35111239426 1.0000000000 S 1 1.00 0.0112638 1.0 P 1 1.00 0.00597414 1.0 D 1 1.00 0.0919423 1.0 F 1 1.00 0.097324 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Si 0 S 2 1.00 252.95316000 1.51090391 93.61980100 -.11996911 S 1 1.00 34.90955700 -.50047579 S 1 1.00 11.18095300 1.00000000 S 1 1.00 6.52098190 1.00000000 S 1 1.00 3.38219430 1.00000000 S 1 1.00 1.32509420 1.00000000 S 1 1.00 .51925936 1.00000000 S 1 1.00 .24523251 1.00000000 S 1 1.00 .12935530 1.00000000 P 1 1.00 81.94488700 -.64542929 P 1 1.00 9.83495350 1.54270173 P 1 1.00 4.83763590 .33931377 P 1 1.00 1.77864770 -.99311150 P 1 1.00 .69339970 1.00000000 P 1 1.00 .40788218 1.00000000 P 1 1.00 .15632603 1.51139817 D 2 1.00 47.16636000 .78720200 15.00007800 1.80566812 D 1 1.00 3.96467760 .70726547 D 1 1.00 2.33216330 -.30684335 D 1 1.00 .65273451 1.00000000 D 1 1.00 .36848652 1.00000000 D 1 1.00 .15916560 1.00000000 F 1 1.00 7.9401974957 1.0000000000 F 1 1.00 3.5489998282 1.0000000000 F 1 1.00 1.3000060620 1.0000000000 F 1 1.00 0.61563942171 1.0000000000 F 1 1.00 0.29155067749 1.0000000000 G 1 1.00 1.8443341045 1.0000000000 G 1 1.00 0.51224369309 1.0000000000 S 1 1.00 0.0299055 1.0 P 1 1.00 0.0149119 1.0 D 1 1.00 0.0220576 1.0 F 1 1.00 0.124375 1.0 ! A. Hellweg, D. Rappoport, to be published. **** P 0 S 2 1.00 299.02239127 1.18280040 105.53104017 .06130569 S 1 1.00 38.45666140 -.67542636 S 1 1.00 13.18151043 1.00000000 S 1 1.00 7.67135153 1.00000000 S 1 1.00 4.03409415 1.00000000 S 1 1.00 1.69455023 1.00000000 S 1 1.00 .72764573 1.00000000 S 1 1.00 .31718400 1.00000000 S 1 1.00 .16358306 1.00000000 P 1 1.00 89.31440733 -.61569414 P 1 1.00 12.45122715 1.30267720 P 1 1.00 6.18569317 .37332846 P 1 1.00 2.20221854 -.53223460 P 1 1.00 .87430756 1.00000000 P 1 1.00 .52560287 .50000186 P 1 1.00 .20942777 .49999414 D 2 1.00 54.52241961 .63626601 17.58552162 1.54574911 D 1 1.00 5.05626997 .48209388 D 1 1.00 2.78509427 .11242962 D 1 1.00 .86436165 1.00000000 D 1 1.00 .48264476 1.00000000 D 1 1.00 .20388351 1.00000000 F 1 1.00 9.0738102843 1.0000000000 F 1 1.00 3.5046468322 1.0000000000 F 1 1.00 1.3807901291 1.0000000000 F 1 1.00 0.75615139217 1.0000000000 F 1 1.00 0.38481386692 1.0000000000 G 1 1.00 2.5412556753 1.0000000000 G 1 1.00 0.69630924691 1.0000000000 S 1 1.00 0.0308008 1.0 P 1 1.00 0.0277075 1.0 D 1 1.00 0.160908 1.0 F 1 1.00 0.177534 1.0 ! A. Hellweg, D. Rappoport, to be published. **** S 0 S 2 1.00 345.09162253 1.48919937 117.44227934 .17581282 S 1 1.00 42.00376580 -1.09169378 S 1 1.00 15.18206785 1.00000000 S 1 1.00 8.82172115 1.00000000 S 1 1.00 4.68599401 1.00000000 S 1 1.00 2.06400626 1.00000000 S 1 1.00 .93603209 1.00000000 S 1 1.00 .38913549 1.00000000 S 1 1.00 .19781082 1.00000000 P 1 1.00 96.68392766 -.79923793 P 1 1.00 15.06750080 1.54346023 P 1 1.00 7.53375044 .43808368 P 1 1.00 2.62578939 1.00000000 P 1 1.00 1.17330564 1.00000000 P 1 1.00 .63125153 1.00000000 P 1 1.00 .32454873 1.00000000 D 2 1.00 61.87847923 1.07123562 20.17096523 1.70422469 D 1 1.00 6.14786234 .55602682 D 1 1.00 3.23802524 1.00000000 D 1 1.00 1.11538470 1.00000000 D 1 1.00 .60336661 1.00000000 D 1 1.00 .24224219 1.00000000 F 1 1.00 11.302730326 1.0000000000 F 1 1.00 4.9503455707 1.0000000000 F 1 1.00 1.8154279285 1.0000000000 F 1 1.00 1.0290097097 1.0000000000 F 1 1.00 0.48920031399 1.0000000000 G 1 1.00 2.9569474559 1.0000000000 G 1 1.00 0.86383824993 1.0000000000 S 1 1.00 0.0634619 1.0 P 1 1.00 0.0112973 1.0 D 1 1.00 0.0857841 1.0 F 1 1.00 0.171249 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cl 0 S 2 1.00 385.89005709 1.48825989 130.70883193 -.17009471 S 1 1.00 46.53749429 -.73044381 S 1 1.00 17.24640258 1.00000000 S 1 1.00 9.27291906 1.00000000 S 1 1.00 5.01917584 1.00000000 S 1 1.00 2.34352355 1.00000000 S 1 1.00 1.15830222 1.00000000 S 1 1.00 .56062866 1.00000000 S 1 1.00 .26445562 1.00000000 P 1 1.00 97.85776348 -.75584284 P 1 1.00 17.00509146 1.59383591 P 1 1.00 10.00299497 .27403007 P 1 1.00 3.12161431 -8.01712910 P 1 1.00 1.38917704 1.00000000 P 1 1.00 .81716296 1.00000000 P 1 1.00 .36897742 1.00000000 D 2 1.00 72.64014563 .69836327 23.83957402 .98150402 D 1 1.00 7.41751454 .36971355 D 1 1.00 4.09677307 1.11137938 D 1 1.00 1.37427303 1.00000000 D 1 1.00 .76852231 1.00000000 D 1 1.00 .29102728 1.00000000 F 1 1.00 13.334635630 1.0000000000 F 1 1.00 5.1060775290 1.0000000000 F 1 1.00 2.0068485693 1.0000000000 F 1 1.00 1.2815228635 1.0000000000 F 1 1.00 0.59658382256 1.0000000000 G 1 1.00 3.6953007741 1.0000000000 G 1 1.00 1.0946908098 1.0000000000 S 1 1.00 0.0642641 1.0 P 1 1.00 0.100806 1.0 D 1 1.00 0.111195 1.0 F 1 1.00 0.213989 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ar 0 S 2 1.00 581.184 -1.01628 165.101 3.18488 S 1 1.00 60.0502 1.00000 S 1 1.00 15.2676 1.00000 S 1 1.00 7.87286 1.00000 S 1 1.00 4.81212 1.00000 S 1 1.00 2.51481 1.00000 S 1 1.00 1.43151 1.00000 S 1 1.00 0.683774 1.00000 S 1 1.00 0.286715 1.00000 P 1 1.00 95.7281 1.00000 P 1 1.00 23.7126 1.00000 P 1 1.00 9.50489 1.00000 P 1 1.00 3.87991 1.00000 P 1 1.00 2.08975 1.00000 P 1 1.00 1.12555 1.00000 P 1 1.00 0.558344 1.00000 D 2 1.00 82.5392 1.09088 26.2760 2.11882 D 1 1.00 9.40744 1.00000 D 1 1.00 3.91259 1.00000 D 1 1.00 1.62726 1.00000 D 1 1.00 0.949905 1.00000 D 1 1.00 0.347932 1.00000 F 1 1.00 15.586304207 1.0000000000 F 1 1.00 6.0271769796 1.0000000000 F 1 1.00 2.3410113748 1.0000000000 F 1 1.00 1.4865380838 1.0000000000 F 1 1.00 0.70370885563 1.0000000000 G 1 1.00 4.6932752519 1.0000000000 G 1 1.00 1.3740549263 1.0000000000 S 1 1.00 0.0675396 1.0 P 1 1.00 0.120989 1.0 D 1 1.00 0.188391 1.0 F 1 1.00 0.284566 1.0 ! A. Hellweg, D. Rappoport, to be published. **** K 0 S 1 1.00 81.1062 1.0 S 1 1.00 34.0617 1.0 S 1 1.00 15.1982 1.0 S 1 1.00 6.5134 1.0 S 1 1.00 2.51865 1.0 S 1 1.00 1.33939 1.0 S 1 1.00 0.697083 1.0 S 1 1.00 0.375252 1.0 S 1 1.00 0.207004 1.0 S 1 1.00 0.12854 1.0 S 1 1.00 0.0688732 1.0 P 1 1.00 14.8293 1.0 P 1 1.00 6.39289 1.0 P 1 1.00 2.18312 1.0 P 1 1.00 1.13857 1.0 P 1 1.00 0.684013 1.0 P 1 1.00 0.293545 1.0 P 1 1.00 0.154618 1.0 P 1 1.00 0.0729032 1.0 D 1 1.00 43.4708 1.0 D 1 1.00 6.20042 1.0 D 1 1.00 2.49746 1.0 D 1 1.00 1.43492 1.0 D 1 1.00 0.526146 1.0 D 1 1.00 0.266427 1.0 D 1 1.00 0.0891913 1.0 F 1 1.00 1.60585 1.0 F 1 1.00 0.653243 1.0 F 1 1.00 0.332511 1.0 F 1 1.00 0.0977427 1.0 S 1 1.00 0.030372 1.0 P 1 1.00 0.0290007 1.0 D 1 1.00 0.0540244 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ca 0 S 1 1.00 84.4903 1.0 S 1 1.00 34.3316 1.0 S 1 1.00 15.8493 1.0 S 1 1.00 6.78337 1.0 S 1 1.00 2.15768 1.0 S 1 1.00 1.17541 1.0 S 1 1.00 0.640316 1.0 S 1 1.00 0.348817 1.0 S 1 1.00 0.190021 1.0 S 1 1.00 0.0985136 1.0 S 1 1.00 0.0579322 1.0 P 1 1.00 17.1429 1.0 P 1 1.00 7.12441 1.0 P 1 1.00 2.52498 1.0 P 1 1.00 1.39947 1.0 P 1 1.00 0.81539 1.0 P 1 1.00 0.317879 1.0 P 1 1.00 0.126217 1.0 P 1 1.00 0.0593673 1.0 D 1 1.00 48.4814 1.0 D 1 1.00 17.7229 1.0 D 1 1.00 8.88056 1.0 D 1 1.00 2.15678 1.0 D 1 1.00 0.821329 1.0 D 1 1.00 0.385113 1.0 D 1 1.00 0.11487 1.0 F 1 1.00 24.6583 1.0 F 1 1.00 2.87769 1.0 F 1 1.00 1.3935 1.0 F 1 1.00 0.775054 1.0 F 1 1.00 0.357715 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sc 0 S 3 1.00 142.82775400 -1.00001234 63.03256800 1.18907662 28.36080400 .47567415 S 1 1.00 12.98441200 1.00000000 S 1 1.00 6.03639100 1.00000000 S 1 1.00 2.84342200 1.00000000 S 1 1.00 1.35404300 1.00000000 S 1 1.00 .65033400 1.00000000 S 1 1.00 .31427600 1.00000000 S 1 1.00 .15244000 1.00000000 S 1 1.00 .07403200 1.00000000 P 2 1.00 105.46661422 -.61023691 27.12129928 1.53429092 P 1 1.00 7.35487922 -1.89494750 P 1 1.00 2.58067896 1.90096641 P 1 1.00 1.55719992 1.00000000 P 1 1.00 .85356341 1.00000000 P 1 1.00 .37732957 1.00000000 P 1 1.00 .16067698 1.00000000 P 1 1.00 .08442582 1.00000000 D 1 1.00 47.8566 1.0 D 1 1.00 11.4943 1.0 D 1 1.00 3.46771 1.0 D 1 1.00 2.05705 1.0 D 1 1.00 0.92922 1.0 D 1 1.00 0.442333 1.0 D 1 1.00 0.182064 1.0 D 1 1.00 0.0805904 1.0 F 1 1.00 41.6284 1.0 F 1 1.00 13.1337 1.0 F 1 1.00 4.01103 1.0 F 1 1.00 1.86373 1.0 F 1 1.00 0.896959 1.0 F 1 1.00 0.403172 1.0 G 1 1.00 9.38894 1.0 G 1 1.00 2.6029 1.0 G 1 1.00 0.978722 1.0 G 1 1.00 0.283029 1.0 G 1 1.00 0.141513 1.0 H 1 1.00 3.14372 1.0 H 1 1.00 0.721097 1.0 S 1 1.00 0.0372442 1.0 P 1 1.00 0.0212259 1.0 D 1 1.00 0.00822652 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ti 0 S 3 1.00 81.16794300 -.46912465 34.98399200 1.22325389 15.77534700 .16158866 S 1 1.00 7.41605500 1.00000000 S 1 1.00 3.61970700 1.00000000 S 1 1.00 1.82585700 1.00000000 S 1 1.00 .94692200 1.00000000 S 1 1.00 .50208200 1.00000000 S 1 1.00 .27054100 1.00000000 S 1 1.00 .14721300 1.00000000 S 1 1.00 .08036900 1.00000000 P 2 1.00 140.68566693 -.43677854 29.16025208 1.14251493 P 1 1.00 9.21972997 -1.38341550 P 1 1.00 2.70863482 1.92366822 P 1 1.00 1.29394937 1.00000000 P 1 1.00 .83840938 1.00000000 P 1 1.00 .46246825 1.00000000 P 1 1.00 .17520882 1.00000000 P 1 1.00 .08960892 1.00000000 D 1 1.00 53.8215 1.0 D 1 1.00 13.4253 1.0 D 1 1.00 3.78849 1.0 D 1 1.00 2.33087 1.0 D 1 1.00 1.04898 1.0 D 1 1.00 0.553813 1.0 D 1 1.00 0.22624 1.0 D 1 1.00 0.0985428 1.0 F 1 1.00 26.0564 1.0 F 1 1.00 7.72661 1.0 F 1 1.00 3.3699 1.0 F 1 1.00 1.37058 1.0 F 1 1.00 0.668835 1.0 F 1 1.00 0.334194 1.0 G 1 1.00 7.74336 1.0 G 1 1.00 2.52706 1.0 G 1 1.00 1.26654 1.0 G 1 1.00 0.405855 1.0 G 1 1.00 0.181514 1.0 H 1 1.00 3.187 1.0 H 1 1.00 1.06577 1.0 S 1 1.00 0.039274 1.0 P 1 1.00 0.0814122 1.0 D 1 1.00 0.0228631 1.0 ! A. Hellweg, D. Rappoport, to be published. **** V 0 S 3 1.00 88.60643600 -.46912392 38.35869400 1.22325390 17.33703800 .16158860 S 1 1.00 8.15256700 1.00000000 S 1 1.00 3.97283100 1.00000000 S 1 1.00 1.99735500 1.00000000 S 1 1.00 1.03090700 1.00000000 S 1 1.00 .54333700 1.00000000 S 1 1.00 .29075500 1.00000000 S 1 1.00 .15703600 1.00000000 S 1 1.00 .08507800 1.00000000 P 2 1.00 132.74312715 -.38589676 34.52761823 1.55957847 P 1 1.00 10.59526933 -1.55866496 P 1 1.00 2.96514297 2.55839482 P 1 1.00 1.07179737 1.00000000 P 1 1.00 .71838849 1.00000000 P 1 1.00 .40781378 1.00000000 P 1 1.00 .19529787 1.00000000 P 1 1.00 .09252965 1.00000000 D 1 1.00 61.1496 1.0 D 1 1.00 14.6726 1.0 D 1 1.00 4.52273 1.0 D 1 1.00 2.47988 1.0 D 1 1.00 1.25989 1.0 D 1 1.00 0.606324 1.0 D 1 1.00 0.26746 1.0 D 1 1.00 0.113519 1.0 F 1 1.00 31.4153 1.0 F 1 1.00 6.62027 1.0 F 1 1.00 3.53187 1.0 F 1 1.00 1.49079 1.0 F 1 1.00 0.898276 1.0 F 1 1.00 0.342291 1.0 G 1 1.00 9.42885 1.0 G 1 1.00 3.14512 1.0 G 1 1.00 1.58972 1.0 G 1 1.00 0.5575 1.0 G 1 1.00 0.291255 1.0 H 1 1.00 3.22714 1.0 H 1 1.00 1.40425 1.0 S 1 1.00 0.019973 1.0 P 1 1.00 0.0262478 1.0 D 1 1.00 0.0415404 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cr 0 S 3 1.00 104.80967800 -.54197522 46.05014500 1.22218150 21.03946300 .28193726 S 1 1.00 9.96292800 1.00000000 S 1 1.00 4.87169800 1.00000000 S 1 1.00 2.44979600 1.00000000 S 1 1.00 1.26120300 1.00000000 S 1 1.00 .66152600 1.00000000 S 1 1.00 .35171700 1.00000000 S 1 1.00 .18854200 1.00000000 S 1 1.00 .10134900 1.00000000 P 2 1.00 155.17916800 -.76299511 45.54184900 1.55833318 P 1 1.00 11.63836300 -1.11212722 P 1 1.00 3.22161060 1.92638544 P 1 1.00 1.13343630 1.00000000 P 1 1.00 .68303337 1.00000000 P 1 1.00 .34039681 1.00000000 P 1 1.00 .18520092 1.00000000 P 1 1.00 .09628531 1.00000000 D 1 1.00 65.1055 1.0 D 1 1.00 16.8667 1.0 D 1 1.00 4.32433 1.0 D 1 1.00 2.01654 1.0 D 1 1.00 1.20266 1.0 D 1 1.00 0.637168 1.0 D 1 1.00 0.2475 1.0 D 1 1.00 0.099569 1.0 F 1 1.00 36.1257 1.0 F 1 1.00 5.82299 1.0 F 1 1.00 2.88413 1.0 F 1 1.00 1.52421 1.0 F 1 1.00 0.857198 1.0 F 1 1.00 0.328153 1.0 G 1 1.00 11.8654 1.0 G 1 1.00 4.03731 1.0 G 1 1.00 1.90856 1.0 G 1 1.00 0.827071 1.0 G 1 1.00 0.363869 1.0 H 1 1.00 3.92225 1.0 H 1 1.00 1.79226 1.0 S 1 1.00 0.0555323 1.0 P 1 1.00 0.027937 1.0 D 1 1.00 0.068949 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mn 0 S 3 1.00 99.36791000 -.46910932 43.16958700 1.22325418 19.54268700 .16158665 S 1 1.00 9.18750300 1.00000000 S 1 1.00 4.46837200 1.00000000 S 1 1.00 2.23859300 1.00000000 S 1 1.00 1.14980900 1.00000000 S 1 1.00 .60240200 1.00000000 S 1 1.00 .32018600 1.00000000 S 1 1.00 .17167900 1.00000000 S 1 1.00 .09232200 1.00000000 P 2 1.00 155.39782000 -.53416708 41.59645600 1.55887539 P 1 1.00 13.62342200 -1.13030571 P 1 1.00 3.68785626 1.91367551 P 1 1.00 1.34266729 1.00000000 P 1 1.00 .78431978 1.00000000 P 1 1.00 .41450198 1.00000000 P 1 1.00 .21710395 1.00000000 P 1 1.00 .09917532 1.00000000 D 1 1.00 72.7258 1.0 D 1 1.00 19.3035 1.0 D 1 1.00 5.44927 1.0 D 1 1.00 2.99682 1.0 D 1 1.00 1.61797 1.0 D 1 1.00 0.723589 1.0 D 1 1.00 0.378969 1.0 D 1 1.00 0.144111 1.0 F 1 1.00 40.6308 1.0 F 1 1.00 6.9145 1.0 F 1 1.00 3.66312 1.0 F 1 1.00 1.77706 1.0 F 1 1.00 0.989248 1.0 F 1 1.00 0.37936 1.0 G 1 1.00 12.4004 1.0 G 1 1.00 3.9698 1.0 G 1 1.00 1.97512 1.0 G 1 1.00 0.745335 1.0 G 1 1.00 0.312895 1.0 H 1 1.00 4.63502 1.0 H 1 1.00 2.14468 1.0 S 1 1.00 0.0353399 1.0 P 1 1.00 0.0232398 1.0 D 1 1.00 0.0418547 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Fe 0 S 3 1.00 103.85349100 -.37210225 45.27861300 1.19914003 20.56439300 -.16381019 S 1 1.00 9.69677400 1.00000000 S 1 1.00 4.72897700 1.00000000 S 1 1.00 2.37510000 1.00000000 S 1 1.00 1.22274400 1.00000000 S 1 1.00 .64199200 1.00000000 S 1 1.00 .34192300 1.00000000 S 1 1.00 .18369300 1.00000000 S 1 1.00 .09897400 1.00000000 P 2 1.00 154.88878755 -.45001013 43.57111900 1.54999995 P 1 1.00 15.47321300 -1.21908267 P 1 1.00 4.07017983 2.05074008 P 1 1.00 1.54905689 1.00000000 P 1 1.00 .92053237 1.00000000 P 1 1.00 .46359660 1.00000000 P 1 1.00 .24240288 1.00000000 P 1 1.00 .10006571 1.00000000 D 1 1.00 78.8966 1.0 D 1 1.00 20.7589 1.0 D 1 1.00 5.95588 1.0 D 1 1.00 3.02799 1.0 D 1 1.00 1.7075 1.0 D 1 1.00 0.752153 1.0 D 1 1.00 0.401439 1.0 D 1 1.00 0.1501 1.0 F 1 1.00 42.6025 1.0 F 1 1.00 8.89864 1.0 F 1 1.00 4.63361 1.0 F 1 1.00 2.15322 1.0 F 1 1.00 1.14316 1.0 F 1 1.00 0.433484 1.0 G 1 1.00 13.6412 1.0 G 1 1.00 4.34844 1.0 G 1 1.00 2.17762 1.0 G 1 1.00 0.805605 1.0 G 1 1.00 0.359993 1.0 H 1 1.00 5.1185 1.0 H 1 1.00 2.4715 1.0 S 1 1.00 0.041384 1.0 P 1 1.00 0.0368405 1.0 D 1 1.00 0.0897688 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Co 0 S 3 1.00 87.91374750 -.09861927 39.53416400 1.18384301 18.51892300 -.52069094 S 1 1.00 9.00509950 1.00000000 S 1 1.00 4.52807150 1.00000000 S 1 1.00 2.34444300 1.00000000 S 1 1.00 1.24410750 1.00000000 S 1 1.00 .67331550 1.00000000 S 1 1.00 .36970800 1.00000000 S 1 1.00 .20484850 1.00000000 S 1 1.00 .09897400 1.00000000 P 2 1.00 185.62498000 -.38583975 45.52790500 1.55957835 P 1 1.00 17.32552000 -1.13080934 P 1 1.00 4.45349350 1.90445640 P 1 1.00 1.85094950 1.00000000 P 1 1.00 1.10882390 1.00000000 P 1 1.00 .51563999 1.00000000 P 1 1.00 .25079817 1.00000000 P 1 1.00 .10212394 1.00000000 D 1 1.00 87.6496 1.0 D 1 1.00 21.8893 1.0 D 1 1.00 7.04782 1.0 D 1 1.00 3.31139 1.0 D 1 1.00 1.95161 1.0 D 1 1.00 0.854992 1.0 D 1 1.00 0.421984 1.0 D 1 1.00 0.163419 1.0 F 1 1.00 50.8989 1.0 F 1 1.00 7.84234 1.0 F 1 1.00 3.85537 1.0 F 1 1.00 2.06266 1.0 F 1 1.00 1.18264 1.0 F 1 1.00 0.46583 1.0 G 1 1.00 15.6702 1.0 G 1 1.00 5.07361 1.0 G 1 1.00 2.5255 1.0 G 1 1.00 0.976093 1.0 G 1 1.00 0.579275 1.0 H 1 1.00 6.50857 1.0 H 1 1.00 3.01199 1.0 S 1 1.00 0.0401405 1.0 P 1 1.00 0.0210276 1.0 D 1 1.00 0.10137 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ni 0 S 3 1.00 71.97400400 .12969177 33.78971500 1.10584745 16.47345300 -1.21552622 S 1 1.00 8.31342500 1.00000000 S 1 1.00 4.32716600 1.00000000 S 1 1.00 2.31378600 1.00000000 S 1 1.00 1.26547100 1.00000000 S 1 1.00 .70463900 1.00000000 S 1 1.00 .39749300 1.00000000 S 1 1.00 .22600400 1.00000000 S 1 1.00 .12884000 1.00000000 P 2 1.00 234.72883533 -.38584694 49.78580371 1.55957831 P 1 1.00 17.60836016 -1.09384071 P 1 1.00 4.95241295 1.90268482 P 1 1.00 2.00457409 1.00000000 P 1 1.00 1.00112539 1.00000000 P 1 1.00 .48624011 1.00000000 P 1 1.00 .32137472 1.00000000 P 1 1.00 .10026651 1.00000000 D 1 1.00 88.3289 1.0 D 1 1.00 26.0494 1.0 D 1 1.00 6.94119 1.0 D 1 1.00 3.46149 1.0 D 1 1.00 1.95928 1.0 D 1 1.00 0.876141 1.0 D 1 1.00 0.467651 1.0 D 1 1.00 0.173408 1.0 F 1 1.00 55.2074 1.0 F 1 1.00 8.79234 1.0 F 1 1.00 4.27665 1.0 F 1 1.00 2.28266 1.0 F 1 1.00 1.22832 1.0 F 1 1.00 0.484027 1.0 G 1 1.00 16.699 1.0 G 1 1.00 5.34205 1.0 G 1 1.00 2.6335 1.0 G 1 1.00 0.935808 1.0 G 1 1.00 0.540508 1.0 H 1 1.00 7.08719 1.0 H 1 1.00 3.35958 1.0 S 1 1.00 0.0411018 1.0 P 1 1.00 0.0206308 1.0 D 1 1.00 0.121812 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cu 0 S 3 1.00 76.61888700 .22127009 35.84420500 1.10771089 17.43598000 -1.23596756 S 1 1.00 8.79010800 1.00000000 S 1 1.00 4.57569200 1.00000000 S 1 1.00 2.44935700 1.00000000 S 1 1.00 1.34224700 1.00000000 S 1 1.00 .74938200 1.00000000 S 1 1.00 .42407900 1.00000000 S 1 1.00 .24196400 1.00000000 S 1 1.00 .13843600 1.00000000 P 2 1.00 214.96507000 -.38582926 49.56055100 1.55957840 P 1 1.00 21.13481700 -1.17913540 P 1 1.00 5.35438120 1.89982860 P 1 1.00 2.19793250 1.00000000 P 1 1.00 1.36618190 1.00000000 P 1 1.00 .60037788 1.00000000 P 1 1.00 .33277531 1.00000000 P 1 1.00 .14673856 1.00000000 D 1 1.00 101.2 1.0 D 1 1.00 27.9788 1.0 D 1 1.00 8.69836 1.0 D 1 1.00 3.99789 1.0 D 1 1.00 2.53176 1.0 D 1 1.00 1.27116 1.0 D 1 1.00 0.474687 1.0 D 1 1.00 0.195979 1.0 F 1 1.00 60.9985 1.0 F 1 1.00 9.37265 1.0 F 1 1.00 4.52581 1.0 F 1 1.00 2.49067 1.0 F 1 1.00 1.40211 1.0 F 1 1.00 0.480416 1.0 G 1 1.00 23.4453 1.0 G 1 1.00 7.4589 1.0 G 1 1.00 3.45143 1.0 G 1 1.00 1.43368 1.0 G 1 1.00 0.621348 1.0 H 1 1.00 7.85186 1.0 H 1 1.00 3.52638 1.0 S 1 1.00 0.0409979 1.0 P 1 1.00 0.0218053 1.0 D 1 1.00 0.0890713 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Zn 0 S 3 1.00 91.330088000 0.19671369000 43.098400000 1.1134074200 20.990965000 -0.87865104000 S 1 1.00 10.521655000 1.0000000000 S 1 1.00 5.4106570000 1.0000000000 S 1 1.00 2.8447730000 1.0000000000 S 1 1.00 1.5236600000 1.0000000000 S 1 1.00 0.82811000000 1.0000000000 S 1 1.00 0.45487200000 1.0000000000 S 1 1.00 0.25146300000 1.0000000000 S 1 1.00 0.13931300000 1.0000000000 P 2 1.00 267.44963494 -0.38582947000 54.309513520 1.5595784000 P 1 1.00 21.471688930 -1.0997861900 P 1 1.00 5.9962476000 1.9200603300 P 1 1.00 2.4631259800 1.0000000000 P 1 1.00 1.3087661600 1.0000000000 P 1 1.00 0.72176110000 1.0000000000 P 1 1.00 0.38071186000 1.0000000000 P 1 1.00 0.21106915000 1.0000000000 P 1 1.00 0.10078694804 1.0000000000 D 1 1.00 102.53610084 1.3849617300 D 1 1.00 30.780892088 10.000262810 D 1 1.00 8.4159263563 1.0784603300 D 1 1.00 4.3444881218 1.1991871700 D 1 1.00 2.2781840215 1.0000000000 D 1 1.00 1.1235654987 1.0000000000 D 1 1.00 0.53127643585 -0.21000000000E-06 D 1 1.00 0.20077532274 1.0000000000 F 1 1.00 65.828093280 -1.2812789800 F 1 1.00 10.473867813 1.4636492000 F 1 1.00 4.9748498007 2.1474966000 F 1 1.00 2.6935767185 0.42243383000 F 1 1.00 1.4315080811 1.0000000000 F 1 1.00 0.55527751679 1.0000000000 G 1 1.00 20.488986822 1.4142847000 G 1 1.00 6.5545161184 1.4292563000 G 1 1.00 3.1616002386 -0.26678046000 G 1 1.00 1.2412891429 1.0000000000 G 1 1.00 0.74440645808 1.0000000000 H 1 1.00 8.8010057733 1.0000000000 H 1 1.00 4.0911084613 1.0000000000 S 1 1.00 0.0512068 1.0 P 1 1.00 0.0403686 1.0 D 1 1.00 0.154704 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ga 0 S 1 1.00 55.38833600 1.00000000 S 1 1.00 28.66100100 1.00000000 S 1 1.00 11.18524400 1.00000000 S 1 1.00 5.08411783 1.00000000 S 1 1.00 3.53063738 1.00000000 S 1 1.00 1.57362310 1.00000000 S 1 1.00 .62019112 1.00000000 S 1 1.00 .41612648 1.00000000 S 1 1.00 .18524680 1.00000000 S 1 1.00 .07891297 1.00000000 P 1 1.00 41.35080018 1.00000000 P 1 1.00 27.56720012 1.00000000 P 1 1.00 6.35176283 1.00000000 P 1 1.00 3.43187842 1.00000000 P 1 1.00 1.72860306 1.00000000 P 1 1.00 1.20212412 1.00000000 P 1 1.00 .83599435 1.00000000 P 1 1.00 .38869020 1.00000000 P 1 1.00 .14359747 1.00000000 D 1 1.00 113.14225000 1.00000000 D 1 1.00 31.03249200 1.00000000 D 1 1.00 8.26290100 1.00000000 D 1 1.00 2.55995330 1.00000000 D 1 1.00 1.36491480 1.00000000 D 1 1.00 .82483856 1.00000000 D 1 1.00 .41745192 1.00000000 D 1 1.00 .19057345 1.00000000 F 2 1.00 76.08465924 -.40316365 9.73887532 1.00245201 F 1 1.00 2.51193572 1.00000000 F 1 1.00 1.41529035 1.00000000 F 1 1.00 .45130423 1.00000000 F 1 1.00 .23682010 1.00000000 G 1 1.00 18.32230794 1.00000000 G 1 1.00 5.93531424 1.00000000 G 1 1.00 1.70577869 1.00000000 G 1 1.00 .51916968 1.00000000 H 1 1.00 1.18156470 1.00000000 S 1 1.00 0.0142609 1.0 P 1 1.00 0.0459266 1.0 D 1 1.00 0.0790499 1.0 F 1 1.00 0.148961 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ge 0 S 1 1.00 63.52744568 1.00000000 S 1 1.00 33.02360302 1.00000000 S 1 1.00 12.80956632 1.00000000 S 1 1.00 5.43282816 1.00000000 S 1 1.00 4.37760584 1.00000000 S 1 1.00 1.80385930 1.00000000 S 1 1.00 .71117340 1.00000000 S 1 1.00 .47811816 1.00000000 S 1 1.00 .21264463 1.00000000 S 1 1.00 .09074835 1.00000000 P 1 1.00 44.31849393 1.00000000 P 1 1.00 29.54566262 1.00000000 P 1 1.00 6.54962741 1.00000000 P 1 1.00 3.92859572 1.00000000 P 1 1.00 1.95976807 1.00000000 P 1 1.00 1.30651205 1.00000000 P 1 1.00 .43467935 1.00000000 P 1 1.00 .22498891 1.00000000 P 1 1.00 .09533224 1.00000000 D 1 1.00 129.54241354 1.00000000 D 1 1.00 35.37475754 1.00000000 D 1 1.00 9.00766598 1.00000000 D 1 1.00 2.92993319 1.00000000 D 1 1.00 1.57131878 1.00000000 D 1 1.00 .95007078 1.00000000 D 1 1.00 .47607796 1.00000000 D 1 1.00 .20880765 1.00000000 F 2 1.00 81.51939766 -.41433903 10.62837474 1.03220719 F 1 1.00 2.87988043 1.00000000 F 1 1.00 1.30952965 1.00000000 F 1 1.00 .52866445 1.00000000 F 1 1.00 .25984182 1.00000000 G 1 1.00 20.22323040 1.00000000 G 1 1.00 6.52793590 1.00000000 G 1 1.00 2.09470818 1.00000000 G 1 1.00 .56623179 1.00000000 H 1 1.00 1.39529036 1.00000000 S 1 1.00 0.0585103 1.0 P 1 1.00 0.0686064 1.0 D 1 1.00 0.117984 1.0 F 1 1.00 0.127188 1.0 ! A. Hellweg, D. Rappoport, to be published. **** As 0 S 1 1.00 83.55947554 1.00000000 S 1 1.00 35.70335752 1.00000000 S 1 1.00 15.19334653 1.00000000 S 1 1.00 6.07401931 1.00000000 S 1 1.00 4.35942691 1.00000000 S 1 1.00 1.98323923 1.00000000 S 1 1.00 .65554611 1.00000000 S 1 1.00 .41698313 1.00000000 S 1 1.00 .20778284 1.00000000 S 1 1.00 .10466318 1.00000000 P 1 1.00 48.11500640 1.00000000 P 1 1.00 30.55988587 1.00000000 P 1 1.00 7.56966401 1.00000000 P 1 1.00 3.77840255 1.00000000 P 1 1.00 1.88951319 1.00000000 P 1 1.00 1.22924287 1.00000000 P 1 1.00 .45139654 1.00000000 P 1 1.00 .25108099 1.00000000 P 1 1.00 .09499559 1.00000000 D 1 1.00 108.65063000 1.00000000 D 1 1.00 39.72575200 1.00000000 D 1 1.00 9.08717750 1.00000000 D 1 1.00 3.27187200 1.00000000 D 1 1.00 1.33704600 1.00000000 D 1 1.00 .77717900 1.00000000 D 1 1.00 .50480832 1.00000000 D 1 1.00 .21076949 1.00000000 F 2 1.00 98.43681000 -.40606138 11.16915000 .99999301 F 1 1.00 2.53766240 1.00000000 F 1 1.00 1.49946210 1.00000000 F 1 1.00 .60958268 1.00000000 F 1 1.00 .29600963 1.00000000 G 1 1.00 22.83288198 1.00000000 G 1 1.00 7.52199032 1.00000000 G 1 1.00 2.51169577 1.00000000 G 1 1.00 .67087982 1.00000000 H 1 1.00 1.81356600 1.00000000 S 1 1.00 0.0492221 1.0 P 1 1.00 0.054308 1.0 D 1 1.00 0.15457 1.0 F 1 1.00 0.153513 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Se 0 S 1 1.00 88.95366100 1.00000000 S 1 1.00 39.13617000 1.00000000 S 1 1.00 16.88057100 1.00000000 S 1 1.00 6.76203200 1.00000000 S 1 1.00 4.79770010 1.00000000 S 1 1.00 2.07797730 1.00000000 S 1 1.00 .57258705 1.00000000 S 1 1.00 .36861789 1.00000000 S 1 1.00 .19814574 1.00000000 S 1 1.00 .10449039 1.00000000 P 1 1.00 52.36678900 1.00000000 P 1 1.00 31.90920200 1.00000000 P 1 1.00 8.43609190 1.00000000 P 1 1.00 3.83263960 1.00000000 P 1 1.00 1.70513080 1.00000000 P 1 1.00 1.00255520 1.00000000 P 1 1.00 .52296061 1.00000000 P 1 1.00 .27160705 1.00000000 P 1 1.00 .09595807 1.00000000 D 1 1.00 111.37879000 1.00000000 D 1 1.00 41.34288900 1.00000000 D 1 1.00 10.08701900 1.00000000 D 1 1.00 3.46986870 1.00000000 D 1 1.00 1.33963180 1.00000000 D 1 1.00 .76154142 1.00000000 D 1 1.00 .49294005 1.00000000 D 1 1.00 .20587338 1.00000000 F 2 1.00 98.67863700 -.40633906 12.08261000 1.00454950 F 1 1.00 2.73267160 1.00000000 F 1 1.00 1.49264610 1.00000000 F 1 1.00 .71106020 1.00000000 F 1 1.00 .33015467 1.00000000 G 1 1.00 24.83552800 1.00000000 G 1 1.00 8.05276810 1.00000000 G 1 1.00 2.95981490 1.00000000 G 1 1.00 .76283655 1.00000000 H 1 1.00 1.99370380 1.00000000 S 1 1.00 0.0491928 1.0 P 1 1.00 0.0411269 1.0 D 1 1.00 0.0787265 1.0 F 1 1.00 0.129564 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Br 0 S 1 1.00 95.83565078 1.00000000 S 1 1.00 42.83378101 1.00000000 S 1 1.00 17.75231490 1.00000000 S 1 1.00 7.67356066 1.00000000 S 1 1.00 5.18486161 1.00000000 S 1 1.00 2.33638114 1.00000000 S 1 1.00 .69883249 1.00000000 S 1 1.00 .40812678 1.00000000 S 1 1.00 .19922296 1.00000000 S 1 1.00 .09914857 1.00000000 P 1 1.00 51.71658277 1.00000000 P 1 1.00 32.32286419 1.00000000 P 1 1.00 9.09848855 1.00000000 P 1 1.00 4.11064989 1.00000000 P 1 1.00 1.84014548 1.00000000 P 1 1.00 1.16760356 1.00000000 P 1 1.00 .63639976 1.00000000 P 1 1.00 .32265619 1.00000000 P 1 1.00 .09025280 1.00000000 D 1 1.00 125.68208277 1.00000000 D 1 1.00 43.69204236 1.00000000 D 1 1.00 11.11666744 1.00000000 D 1 1.00 3.81631933 1.00000000 D 1 1.00 1.54688560 1.00000000 D 1 1.00 .86873900 1.00000000 D 1 1.00 .56452603 1.00000000 D 1 1.00 .23087582 1.00000000 F 2 1.00 103.32685318 -.53239629 13.29052387 1.28358500 F 1 1.00 3.19472597 1.00000000 F 1 1.00 1.72183930 1.00000000 F 1 1.00 .84306755 1.00000000 F 1 1.00 .39193927 1.00000000 G 1 1.00 27.21759449 1.00000000 G 1 1.00 8.75930726 1.00000000 G 1 1.00 3.46896896 1.00000000 G 1 1.00 .89030648 1.00000000 H 1 1.00 2.35538758 1.00000000 S 1 1.00 0.0505094 1.0 P 1 1.00 0.069175 1.0 D 1 1.00 0.091609 1.0 F 1 1.00 0.159811 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Kr 0 S 1 1.00 82.1068 1.00000 S 1 1.00 43.4969 1.00000 S 1 1.00 22.1338 1.00000 S 1 1.00 10.9625 1.00000 S 1 1.00 4.09440 1.00000 S 1 1.00 1.65408 1.00000 S 1 1.00 0.976377 1.00000 S 1 1.00 0.548192 1.00000 S 1 1.00 0.283145 1.00000 S 1 1.00 0.175084 1.00000 P 1 1.00 68.4304 1.00000 P 1 1.00 28.2381 1.00000 P 1 1.00 11.2522 1.00000 P 1 1.00 4.26902 1.00000 P 1 1.00 2.14407 1.00000 P 1 1.00 1.35239 1.00000 P 1 1.00 0.726056 1.00000 P 1 1.00 0.380576 1.00000 P 1 1.00 0.163467 1.00000 D 1 1.00 134.471 1.00000 D 1 1.00 48.1020 1.00000 D 1 1.00 11.7666 1.00000 D 1 1.00 4.43029 1.00000 D 1 1.00 1.68056 1.00000 D 1 1.00 0.994095 1.00000 D 1 1.00 0.651717 1.00000 D 1 1.00 0.259342 1.00000 F 2 1.00 111.443 -0.620223 14.4995 1.57075 F 1 1.00 3.68851 1.00000 F 1 1.00 1.95195 1.00000 F 1 1.00 0.962979 1.00000 F 1 1.00 0.451834 1.00000 G 1 1.00 29.1944 1.00000 G 1 1.00 9.35819 1.00000 G 1 1.00 3.93241 1.00000 G 1 1.00 0.994893 1.00000 H 1 1.00 2.68783 1.00000 S 1 1.00 0.0521002 1.0 P 1 1.00 0.0742286 1.0 D 1 1.00 0.193648 1.0 F 1 1.00 0.208561 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rb 0 S 1 1.00 8.55473 1.0 S 1 1.00 4.54406 1.0 S 1 1.00 2.74734 1.0 S 1 1.00 1.30438 1.0 S 1 1.00 0.46227 1.0 S 1 1.00 0.293094 1.0 S 1 1.00 0.137204 1.0 S 1 1.00 0.0674199 1.0 S 1 1.00 0.0313898 1.0 P 1 1.00 4.59033 1.0 P 1 1.00 2.70923 1.0 P 1 1.00 1.58566 1.0 P 1 1.00 0.76478 1.0 P 1 1.00 0.463551 1.0 P 1 1.00 0.21952 1.0 P 1 1.00 0.0752367 1.0 P 1 1.00 0.0393214 1.0 D 1 1.00 4.11856 1.0 D 1 1.00 0.97484 1.0 D 1 1.00 0.572896 1.0 D 1 1.00 0.214008 1.0 D 1 1.00 0.130447 1.0 F 1 1.00 0.877012 1.0 F 1 1.00 0.499857 1.0 F 1 1.00 0.20528 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sr 0 S 1 1.00 9.21595 1.0 S 1 1.00 5.17655 1.0 S 1 1.00 3.24398 1.0 S 1 1.00 1.50544 1.0 S 1 1.00 0.600802 1.0 S 1 1.00 0.317316 1.0 S 1 1.00 0.115862 1.0 S 1 1.00 0.0573691 1.0 S 1 1.00 0.032392 1.0 P 1 1.00 5.57484 1.0 P 1 1.00 2.40786 1.0 P 1 1.00 1.60999 1.0 P 1 1.00 1.13351 1.0 P 1 1.00 0.347767 1.0 P 1 1.00 0.219306 1.0 P 1 1.00 0.101509 1.0 P 1 1.00 0.0546994 1.0 D 1 1.00 2.63329 1.0 D 1 1.00 1.34271 1.0 D 1 1.00 0.559385 1.0 D 1 1.00 0.157856 1.0 D 1 1.00 0.0727263 1.0 F 1 1.00 1.21873 1.0 F 1 1.00 0.568141 1.0 F 1 1.00 0.318658 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Y 0 S 1 1.00 4.35593 1.0 S 1 1.00 2.50493 1.0 S 1 1.00 1.44539 1.0 S 1 1.00 0.935429 1.0 S 1 1.00 0.405199 1.0 S 1 1.00 0.212559 1.0 S 1 1.00 0.116158 1.0 S 1 1.00 0.0653512 1.0 P 1 1.00 6.19808 1.0 P 1 1.00 3.09637 1.0 P 1 1.00 1.58942 1.0 P 1 1.00 0.769577 1.0 P 1 1.00 0.298019 1.0 P 1 1.00 0.138694 1.0 P 1 1.00 0.0648089 1.0 D 1 1.00 3.38324 1.0 D 1 1.00 1.79866 1.0 D 1 1.00 0.841631 1.0 D 1 1.00 0.524037 1.0 D 1 1.00 0.157838 1.0 D 1 1.00 0.100023 1.0 F 1 1.00 1.43038 1.0 F 1 1.00 0.686477 1.0 F 1 1.00 0.402557 1.0 F 1 1.00 0.185046 1.0 F 1 1.00 0.0932727 1.0 G 1 1.00 1.09327 1.0 G 1 1.00 0.418476 1.0 G 1 1.00 0.147134 1.0 H 1 1.00 0.704064 1.0 H 1 1.00 0.359427 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Zr 0 S 1 1.00 4.54991 1.0 S 1 1.00 2.72892 1.0 S 1 1.00 1.80907 1.0 S 1 1.00 1.15953 1.0 S 1 1.00 0.3821 1.0 S 1 1.00 0.183478 1.0 S 1 1.00 0.110128 1.0 S 1 1.00 0.0519723 1.0 P 1 1.00 5.39429 1.0 P 1 1.00 3.83483 1.0 P 1 1.00 1.76586 1.0 P 1 1.00 0.767056 1.0 P 1 1.00 0.41668 1.0 P 1 1.00 0.158543 1.0 P 1 1.00 0.0782521 1.0 D 1 1.00 3.45364 1.0 D 1 1.00 2.09876 1.0 D 1 1.00 0.892374 1.0 D 1 1.00 0.606184 1.0 D 1 1.00 0.218676 1.0 D 1 1.00 0.110855 1.0 F 1 1.00 1.59717 1.0 F 1 1.00 0.880373 1.0 F 1 1.00 0.409974 1.0 F 1 1.00 0.21936 1.0 F 1 1.00 0.101689 1.0 G 1 1.00 1.26544 1.0 G 1 1.00 0.526026 1.0 G 1 1.00 0.179667 1.0 H 1 1.00 1.15269 1.0 H 1 1.00 0.611054 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Nb 0 S 1 1.00 4.16538 1.0 S 1 1.00 2.64135 1.0 S 1 1.00 2.23817 1.0 S 1 1.00 1.43504 1.0 S 1 1.00 0.475572 1.0 S 1 1.00 0.116778 1.0 S 1 1.00 0.0758849 1.0 S 1 1.00 0.0381924 1.0 P 1 1.00 6.49527 1.0 P 1 1.00 4.65035 1.0 P 1 1.00 2.15062 1.0 P 1 1.00 0.782919 1.0 P 1 1.00 0.56659 1.0 P 1 1.00 0.190388 1.0 P 1 1.00 0.102695 1.0 D 1 1.00 3.66751 1.0 D 1 1.00 2.9735 1.0 D 1 1.00 1.38667 1.0 D 1 1.00 0.775456 1.0 D 1 1.00 0.180567 1.0 D 1 1.00 0.151703 1.0 F 1 1.00 1.7679 1.0 F 1 1.00 1.1072 1.0 F 1 1.00 0.467391 1.0 F 1 1.00 0.26873 1.0 F 1 1.00 0.133076 1.0 G 1 1.00 1.56182 1.0 G 1 1.00 0.721545 1.0 G 1 1.00 0.240893 1.0 H 1 1.00 1.35253 1.0 H 1 1.00 0.723199 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mo 0 S 1 1.00 5.11888 1.0 S 1 1.00 2.95725 1.0 S 1 1.00 2.10175 1.0 S 1 1.00 1.52271 1.0 S 1 1.00 0.541535 1.0 S 1 1.00 0.126719 1.0 S 1 1.00 0.0787201 1.0 S 1 1.00 0.033598 1.0 P 1 1.00 6.58828 1.0 P 1 1.00 4.54307 1.0 P 1 1.00 2.33993 1.0 P 1 1.00 0.874106 1.0 P 1 1.00 0.595268 1.0 P 1 1.00 0.208116 1.0 P 1 1.00 0.115995 1.0 D 1 1.00 4.65153 1.0 D 1 1.00 3.53491 1.0 D 1 1.00 1.94791 1.0 D 1 1.00 0.894625 1.0 D 1 1.00 0.310216 1.0 D 1 1.00 0.169455 1.0 F 1 1.00 4.06402 1.0 F 1 1.00 2.25719 1.0 F 1 1.00 0.900914 1.0 F 1 1.00 0.466816 1.0 F 1 1.00 0.244131 1.0 G 1 1.00 1.81435 1.0 G 1 1.00 0.874127 1.0 G 1 1.00 0.297721 1.0 H 1 1.00 1.57414 1.0 H 1 1.00 0.867584 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Tc 0 S 1 1.00 6.32448 1.0 S 1 1.00 3.193 1.0 S 1 1.00 2.25447 1.0 S 1 1.00 1.43614 1.0 S 1 1.00 0.641509 1.0 S 1 1.00 0.374866 1.0 S 1 1.00 0.168796 1.0 S 1 1.00 0.0687067 1.0 P 1 1.00 6.42021 1.0 P 1 1.00 4.71167 1.0 P 1 1.00 2.47067 1.0 P 1 1.00 0.916071 1.0 P 1 1.00 0.654713 1.0 P 1 1.00 0.223653 1.0 P 1 1.00 0.13541 1.0 D 1 1.00 3.99205 1.0 D 1 1.00 2.66969 1.0 D 1 1.00 1.8929 1.0 D 1 1.00 0.631518 1.0 D 1 1.00 0.434635 1.0 D 1 1.00 0.184361 1.0 F 1 1.00 4.2213 1.0 F 1 1.00 2.56004 1.0 F 1 1.00 1.02506 1.0 F 1 1.00 0.524986 1.0 F 1 1.00 0.269121 1.0 G 1 1.00 2.08696 1.0 G 1 1.00 0.944112 1.0 G 1 1.00 0.329807 1.0 H 1 1.00 1.87173 1.0 H 1 1.00 1.05624 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ru 0 S 1 1.00 8.00136 1.0 S 1 1.00 4.05393 1.0 S 1 1.00 2.36411 1.0 S 1 1.00 1.38169 1.0 S 1 1.00 0.768258 1.0 S 1 1.00 0.418217 1.0 S 1 1.00 0.20218 1.0 S 1 1.00 0.114843 1.0 P 1 1.00 7.97521 1.0 P 1 1.00 4.1932 1.0 P 1 1.00 2.48509 1.0 P 1 1.00 1.35317 1.0 P 1 1.00 0.659323 1.0 P 1 1.00 0.27824 1.0 P 1 1.00 0.146994 1.0 D 1 1.00 4.17675 1.0 D 1 1.00 3.21983 1.0 D 1 1.00 1.83865 1.0 D 1 1.00 0.75183 1.0 D 1 1.00 0.35442 1.0 D 1 1.00 0.214423 1.0 F 1 1.00 4.28959 1.0 F 1 1.00 2.71474 1.0 F 1 1.00 1.08309 1.0 F 1 1.00 0.469143 1.0 F 1 1.00 0.2622 1.0 G 1 1.00 2.32641 1.0 G 1 1.00 0.992035 1.0 G 1 1.00 0.338057 1.0 H 1 1.00 2.19405 1.0 H 1 1.00 1.20738 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rh 0 S 1 1.00 8.78169 1.0 S 1 1.00 4.23008 1.0 S 1 1.00 2.48188 1.0 S 1 1.00 1.49836 1.0 S 1 1.00 0.775195 1.0 S 1 1.00 0.213819 1.0 S 1 1.00 0.136837 1.0 S 1 1.00 0.0591226 1.0 P 1 1.00 8.24643 1.0 P 1 1.00 6.08294 1.0 P 1 1.00 3.55792 1.0 P 1 1.00 1.15102 1.0 P 1 1.00 0.887352 1.0 P 1 1.00 0.266215 1.0 P 1 1.00 0.20608 1.0 D 1 1.00 4.37445 1.0 D 1 1.00 3.60621 1.0 D 1 1.00 2.48825 1.0 D 1 1.00 0.855591 1.0 D 1 1.00 0.421111 1.0 D 1 1.00 0.193814 1.0 F 1 1.00 4.96864 1.0 F 1 1.00 2.77379 1.0 F 1 1.00 1.206 1.0 F 1 1.00 0.515084 1.0 F 1 1.00 0.267799 1.0 G 1 1.00 2.56455 1.0 G 1 1.00 0.987748 1.0 G 1 1.00 0.347963 1.0 H 1 1.00 2.57495 1.0 H 1 1.00 1.43761 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pd 0 S 1 1.00 7.52823 1.0 S 1 1.00 4.08429 1.0 S 1 1.00 2.77106 1.0 S 1 1.00 1.73018 1.0 S 1 1.00 0.761457 1.0 S 1 1.00 0.269541 1.0 S 1 1.00 0.130652 1.0 S 1 1.00 0.0467594 1.0 P 1 1.00 8.61402 1.0 P 1 1.00 6.49824 1.0 P 1 1.00 3.73095 1.0 P 1 1.00 1.37733 1.0 P 1 1.00 0.802828 1.0 P 1 1.00 0.328773 1.0 P 1 1.00 0.227466 1.0 D 1 1.00 4.51612 1.0 D 1 1.00 4.01055 1.0 D 1 1.00 1.79714 1.0 D 1 1.00 1.00647 1.0 D 1 1.00 0.34501 1.0 D 1 1.00 0.186975 1.0 F 1 1.00 5.53336 1.0 F 1 1.00 3.13205 1.0 F 1 1.00 1.40828 1.0 F 1 1.00 0.649668 1.0 F 1 1.00 0.302173 1.0 G 1 1.00 2.84523 1.0 G 1 1.00 1.10447 1.0 G 1 1.00 0.39137 1.0 H 1 1.00 2.86783 1.0 H 1 1.00 1.62925 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ag 0 S 1 1.00 7.79685 1.0 S 1 1.00 4.55926 1.0 S 1 1.00 3.02496 1.0 S 1 1.00 2.05912 1.0 S 1 1.00 0.825221 1.0 S 1 1.00 0.357153 1.0 S 1 1.00 0.148697 1.0 S 1 1.00 0.081023 1.0 P 1 1.00 10.6319 1.0 P 1 1.00 5.97013 1.0 P 1 1.00 3.22754 1.0 P 1 1.00 1.47012 1.0 P 1 1.00 0.765992 1.0 P 1 1.00 0.309947 1.0 P 1 1.00 0.160893 1.0 D 1 1.00 5.06892 1.0 D 1 1.00 4.21539 1.0 D 1 1.00 2.45529 1.0 D 1 1.00 1.12263 1.0 D 1 1.00 0.471201 1.0 D 1 1.00 0.239485 1.0 F 1 1.00 6.20625 1.0 F 1 1.00 3.61832 1.0 F 1 1.00 1.71266 1.0 F 1 1.00 0.819092 1.0 F 1 1.00 0.371933 1.0 G 1 1.00 3.17273 1.0 G 1 1.00 1.31041 1.0 G 1 1.00 0.474151 1.0 H 1 1.00 3.28808 1.0 H 1 1.00 1.90221 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cd 0 S 1 1.00 7.141 1.0 S 1 1.00 4.53071 1.0 S 1 1.00 3.633 1.0 S 1 1.00 2.85503 1.0 S 1 1.00 1.00454 1.0 S 1 1.00 0.455578 1.0 S 1 1.00 0.183241 1.0 S 1 1.00 0.121644 1.0 P 1 1.00 11.0217 1.0 P 1 1.00 6.92636 1.0 P 1 1.00 2.70844 1.0 P 1 1.00 1.79603 1.0 P 1 1.00 0.651467 1.0 P 1 1.00 0.267469 1.0 P 1 1.00 0.110577 1.0 D 1 1.00 5.82543 1.0 D 1 1.00 4.66818 1.0 D 1 1.00 2.74554 1.0 D 1 1.00 1.45407 1.0 D 1 1.00 0.575192 1.0 D 1 1.00 0.305269 1.0 F 1 1.00 6.38881 1.0 F 1 1.00 4.02278 1.0 F 1 1.00 1.97377 1.0 F 1 1.00 0.940186 1.0 F 1 1.00 0.437473 1.0 G 1 1.00 3.56586 1.0 G 1 1.00 1.6104 1.0 G 1 1.00 0.588704 1.0 H 1 1.00 3.80856 1.0 H 1 1.00 2.241 1.0 ! A. Hellweg, D. Rappoport, to be published. **** In 0 S 1 1.00 16.3552 1.0 S 1 1.00 9.95544 1.0 S 1 1.00 7.27114 1.0 S 1 1.00 4.39784 1.0 S 1 1.00 1.41522 1.0 S 1 1.00 0.784761 1.0 S 1 1.00 0.405731 1.0 S 1 1.00 0.0992123 1.0 S 1 1.00 0.0720609 1.0 P 1 1.00 9.21669 1.0 P 1 1.00 7.56237 1.0 P 1 1.00 5.10321 1.0 P 1 1.00 1.51768 1.0 P 1 1.00 1.12225 1.0 P 1 1.00 0.366203 1.0 P 1 1.00 0.183379 1.0 P 1 1.00 0.10337 1.0 D 1 1.00 15.7067 1.0 D 1 1.00 8.94596 1.0 D 1 1.00 3.9565 1.0 D 1 1.00 1.72322 1.0 D 1 1.00 0.870082 1.0 D 1 1.00 0.449511 1.0 D 1 1.00 0.196624 1.0 D 1 1.00 0.10972 1.0 F 1 1.00 9.79363 1.0 F 1 1.00 4.25042 1.0 F 1 1.00 1.75402 1.0 F 1 1.00 1.01012 1.0 F 1 1.00 0.403651 1.0 F 1 1.00 0.181784 1.0 G 1 1.00 4.76429 1.0 G 1 1.00 2.20161 1.0 G 1 1.00 0.902236 1.0 G 1 1.00 0.364671 1.0 H 1 1.00 3.20077 1.0 H 1 1.00 1.62852 1.0 H 1 1.00 0.669118 1.0 S 1 1.00 0.041803 1.0 P 1 1.00 0.0607276 1.0 D 1 1.00 0.0522821 1.0 F 1 1.00 0.0666275 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sn 0 S 1 1.00 17.5395 1.0 S 1 1.00 10.818 1.0 S 1 1.00 7.8847 1.0 S 1 1.00 4.68165 1.0 S 1 1.00 1.63716 1.0 S 1 1.00 0.924368 1.0 S 1 1.00 0.451178 1.0 S 1 1.00 0.139524 1.0 S 1 1.00 0.0960345 1.0 P 1 1.00 10.366 1.0 P 1 1.00 8.32932 1.0 P 1 1.00 5.13809 1.0 P 1 1.00 1.68163 1.0 P 1 1.00 1.26885 1.0 P 1 1.00 0.433273 1.0 P 1 1.00 0.233282 1.0 P 1 1.00 0.13921 1.0 D 1 1.00 16.7654 1.0 D 1 1.00 9.63471 1.0 D 1 1.00 4.20368 1.0 D 1 1.00 1.94048 1.0 D 1 1.00 0.926881 1.0 D 1 1.00 0.500001 1.0 D 1 1.00 0.250266 1.0 D 1 1.00 0.103303 1.0 F 1 1.00 10.7477 1.0 F 1 1.00 4.59035 1.0 F 1 1.00 1.96085 1.0 F 1 1.00 1.13827 1.0 F 1 1.00 0.477046 1.0 F 1 1.00 0.223027 1.0 G 1 1.00 5.39241 1.0 G 1 1.00 2.46013 1.0 G 1 1.00 1.0923 1.0 G 1 1.00 0.424308 1.0 H 1 1.00 3.58583 1.0 H 1 1.00 1.84542 1.0 H 1 1.00 0.769966 1.0 S 1 1.00 0.046567 1.0 P 1 1.00 0.0733707 1.0 D 1 1.00 0.0518297 1.0 F 1 1.00 0.0914623 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sb 0 S 1 1.00 18.6898 1.0 S 1 1.00 11.6001 1.0 S 1 1.00 8.4239 1.0 S 1 1.00 4.9911 1.0 S 1 1.00 1.92575 1.0 S 1 1.00 0.993189 1.0 S 1 1.00 0.507633 1.0 S 1 1.00 0.183335 1.0 S 1 1.00 0.110888 1.0 P 1 1.00 10.4658 1.0 P 1 1.00 8.63357 1.0 P 1 1.00 5.80054 1.0 P 1 1.00 1.93841 1.0 P 1 1.00 1.38188 1.0 P 1 1.00 0.491884 1.0 P 1 1.00 0.278173 1.0 P 1 1.00 0.163928 1.0 D 1 1.00 17.6571 1.0 D 1 1.00 10.1486 1.0 D 1 1.00 4.5723 1.0 D 1 1.00 2.17558 1.0 D 1 1.00 1.0294 1.0 D 1 1.00 0.591528 1.0 D 1 1.00 0.291495 1.0 D 1 1.00 0.126498 1.0 F 1 1.00 11.2419 1.0 F 1 1.00 4.90008 1.0 F 1 1.00 2.16128 1.0 F 1 1.00 1.25856 1.0 F 1 1.00 0.549032 1.0 F 1 1.00 0.264454 1.0 G 1 1.00 5.82178 1.0 G 1 1.00 2.7557 1.0 G 1 1.00 1.24141 1.0 G 1 1.00 0.499956 1.0 H 1 1.00 4.2006 1.0 H 1 1.00 2.15382 1.0 H 1 1.00 0.88811 1.0 S 1 1.00 0.0486844 1.0 P 1 1.00 0.095224 1.0 D 1 1.00 0.0543811 1.0 F 1 1.00 0.111187 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Te 0 S 1 1.00 19.5695 1.0 S 1 1.00 12.2178 1.0 S 1 1.00 8.78938 1.0 S 1 1.00 5.24585 1.0 S 1 1.00 2.50029 1.0 S 1 1.00 1.10572 1.0 S 1 1.00 0.535108 1.0 S 1 1.00 0.222392 1.0 S 1 1.00 0.127307 1.0 P 1 1.00 11.4423 1.0 P 1 1.00 9.37137 1.0 P 1 1.00 5.73933 1.0 P 1 1.00 2.29774 1.0 P 1 1.00 1.45651 1.0 P 1 1.00 0.535616 1.0 P 1 1.00 0.358965 1.0 P 1 1.00 0.19608 1.0 D 1 1.00 19.738 1.0 D 1 1.00 10.6859 1.0 D 1 1.00 4.71851 1.0 D 1 1.00 2.70353 1.0 D 1 1.00 1.17369 1.0 D 1 1.00 0.613205 1.0 D 1 1.00 0.346479 1.0 D 1 1.00 0.144392 1.0 F 1 1.00 11.6969 1.0 F 1 1.00 5.43947 1.0 F 1 1.00 2.92138 1.0 F 1 1.00 1.54884 1.0 F 1 1.00 0.661474 1.0 F 1 1.00 0.301639 1.0 G 1 1.00 7.64542 1.0 G 1 1.00 3.7079 1.0 G 1 1.00 1.63669 1.0 G 1 1.00 0.585258 1.0 H 1 1.00 5.53584 1.0 H 1 1.00 3.10074 1.0 H 1 1.00 1.12162 1.0 S 1 1.00 0.0388764 1.0 P 1 1.00 0.0845482 1.0 D 1 1.00 0.056594 1.0 F 1 1.00 0.116267 1.0 ! A. Hellweg, D. Rappoport, to be published. **** I 0 S 1 1.00 19.8451 1.0 S 1 1.00 12.5176 1.0 S 1 1.00 9.24437 1.0 S 1 1.00 5.69143 1.0 S 1 1.00 2.86381 1.0 S 1 1.00 1.24767 1.0 S 1 1.00 0.602348 1.0 S 1 1.00 0.26316 1.0 S 1 1.00 0.146387 1.0 P 1 1.00 12.1058 1.0 P 1 1.00 9.73304 1.0 P 1 1.00 6.07905 1.0 P 1 1.00 2.67545 1.0 P 1 1.00 1.44754 1.0 P 1 1.00 0.617354 1.0 P 1 1.00 0.421918 1.0 P 1 1.00 0.223919 1.0 D 1 1.00 20.5193 1.0 D 1 1.00 11.0548 1.0 D 1 1.00 5.0153 1.0 D 1 1.00 3.10325 1.0 D 1 1.00 1.28861 1.0 D 1 1.00 0.69915 1.0 D 1 1.00 0.395482 1.0 D 1 1.00 0.169156 1.0 F 1 1.00 11.8496 1.0 F 1 1.00 5.48789 1.0 F 1 1.00 3.31488 1.0 F 1 1.00 1.5873 1.0 F 1 1.00 0.747271 1.0 F 1 1.00 0.326638 1.0 G 1 1.00 8.68295 1.0 G 1 1.00 4.2218 1.0 G 1 1.00 1.90107 1.0 G 1 1.00 0.677187 1.0 H 1 1.00 5.64769 1.0 H 1 1.00 3.36501 1.0 H 1 1.00 1.27087 1.0 S 1 1.00 0.0466578 1.0 P 1 1.00 0.0998622 1.0 D 1 1.00 0.0673777 1.0 F 1 1.00 0.13359 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Xe 0 S 1 1.00 19.9553 1.0 S 1 1.00 12.6743 1.0 S 1 1.00 9.41818 1.0 S 1 1.00 5.89636 1.0 S 1 1.00 2.99931 1.0 S 1 1.00 1.36976 1.0 S 1 1.00 0.708269 1.0 S 1 1.00 0.310676 1.0 S 1 1.00 0.164421 1.0 P 1 1.00 12.9991 1.0 P 1 1.00 10.1473 1.0 P 1 1.00 6.3543 1.0 P 1 1.00 3.14978 1.0 P 1 1.00 1.46629 1.0 P 1 1.00 0.722544 1.0 P 1 1.00 0.477627 1.0 P 1 1.00 0.246316 1.0 D 1 1.00 21.4329 1.0 D 1 1.00 11.6203 1.0 D 1 1.00 5.4377 1.0 D 1 1.00 3.50135 1.0 D 1 1.00 1.46853 1.0 D 1 1.00 0.769626 1.0 D 1 1.00 0.463909 1.0 D 1 1.00 0.193878 1.0 F 1 1.00 12.6442 1.0 F 1 1.00 5.28971 1.0 F 1 1.00 3.70712 1.0 F 1 1.00 1.50585 1.0 F 1 1.00 0.840364 1.0 F 1 1.00 0.353992 1.0 G 1 1.00 9.90913 1.0 G 1 1.00 4.73744 1.0 G 1 1.00 2.19707 1.0 G 1 1.00 0.765035 1.0 H 1 1.00 5.91526 1.0 H 1 1.00 3.49863 1.0 H 1 1.00 1.42564 1.0 S 1 1.00 0.079701 1.0 P 1 1.00 0.134392 1.0 D 1 1.00 0.103954 1.0 F 1 1.00 0.166854 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cs 0 S 1 1.00 7.5537 1.0 S 1 1.00 3.5886 1.0 S 1 1.00 2.03416 1.0 S 1 1.00 1.09312 1.0 S 1 1.00 0.576782 1.0 S 1 1.00 0.355383 1.0 S 1 1.00 0.139844 1.0 S 1 1.00 0.064074 1.0 S 1 1.00 0.0274385 1.0 P 1 1.00 4.45976 1.0 P 1 1.00 2.61776 1.0 P 1 1.00 1.65183 1.0 P 1 1.00 0.779094 1.0 P 1 1.00 0.423384 1.0 P 1 1.00 0.186405 1.0 P 1 1.00 0.0806983 1.0 P 1 1.00 0.047914 1.0 D 1 1.00 2.48789 1.0 D 1 1.00 0.580086 1.0 D 1 1.00 0.332086 1.0 D 1 1.00 0.111591 1.0 F 1 1.00 0.572736 1.0 F 1 1.00 0.223912 1.0 S 1 1.00 0.0142999 1.0 P 1 1.00 0.0273522 1.0 D 1 1.00 0.0270072 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ba 0 S 1 1.00 5.6082 1.0 S 1 1.00 2.76457 1.0 S 1 1.00 1.90405 1.0 S 1 1.00 1.28671 1.0 S 1 1.00 0.434069 1.0 S 1 1.00 0.247741 1.0 S 1 1.00 0.148921 1.0 S 1 1.00 0.0878121 1.0 S 1 1.00 0.0409427 1.0 P 1 1.00 2.80114 1.0 P 1 1.00 2.01498 1.0 P 1 1.00 1.68561 1.0 P 1 1.00 0.85429 1.0 P 1 1.00 0.532627 1.0 P 1 1.00 0.225449 1.0 P 1 1.00 0.0711134 1.0 P 1 1.00 0.0385801 1.0 D 1 1.00 1.278 1.0 D 1 1.00 0.951229 1.0 D 1 1.00 0.74435 1.0 D 1 1.00 0.234899 1.0 D 1 1.00 0.155405 1.0 D 1 1.00 0.0624095 1.0 F 1 1.00 1.54151 1.0 F 1 1.00 1.314 1.0 F 1 1.00 0.643193 1.0 F 1 1.00 0.297251 1.0 G 1 1.00 0.970331 1.0 G 1 1.00 0.378449 1.0 ! A. Hellweg, D. Rappoport, to be published. **** La 0 S 1 1.00 4.63761 1.0 S 1 1.00 2.9303 1.0 S 1 1.00 1.81532 1.0 S 1 1.00 1.10828 1.0 S 1 1.00 0.44532 1.0 S 1 1.00 0.298508 1.0 S 1 1.00 0.0963365 1.0 S 1 1.00 0.0537645 1.0 P 1 1.00 8.16064 1.0 P 1 1.00 3.88602 1.0 P 1 1.00 2.1576 1.0 P 1 1.00 1.16325 1.0 P 1 1.00 0.63994 1.0 P 1 1.00 0.351997 1.0 P 1 1.00 0.216581 1.0 P 1 1.00 0.0755668 1.0 D 1 1.00 4.76801 1.0 D 1 1.00 2.00094 1.0 D 1 1.00 1.27325 1.0 D 1 1.00 0.671498 1.0 D 1 1.00 0.389142 1.0 D 1 1.00 0.167478 1.0 D 1 1.00 0.073255 1.0 F 1 1.00 2.11561 1.0 F 1 1.00 0.953498 1.0 F 1 1.00 0.51105 1.0 F 1 1.00 0.282208 1.0 F 1 1.00 0.114415 1.0 G 1 1.00 0.670742 1.0 G 1 1.00 0.309243 1.0 G 1 1.00 0.136515 1.0 H 1 1.00 0.584792 1.0 H 1 1.00 0.333037 1.0 S 1 1.00 0.0245357 1.0 P 1 1.00 0.0163009 1.0 D 1 1.00 0.00301544 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Hf 0 S 1 1.00 5.09283 1.0 S 1 1.00 3.00022 1.0 S 1 1.00 1.81953 1.0 S 1 1.00 1.22299 1.0 S 1 1.00 0.531012 1.0 S 1 1.00 0.30128 1.0 S 1 1.00 0.130442 1.0 S 1 1.00 0.0750987 1.0 P 1 1.00 7.30259 1.0 P 1 1.00 3.70441 1.0 P 1 1.00 2.3608 1.0 P 1 1.00 1.49607 1.0 P 1 1.00 0.785931 1.0 P 1 1.00 0.382544 1.0 P 1 1.00 0.212877 1.0 P 1 1.00 0.0902969 1.0 D 1 1.00 6.74169 1.0 D 1 1.00 3.9354 1.0 D 1 1.00 2.31129 1.0 D 1 1.00 1.11846 1.0 D 1 1.00 0.619005 1.0 D 1 1.00 0.237008 1.0 D 1 1.00 0.123949 1.0 F 1 1.00 4.16346 1.0 F 1 1.00 1.82741 1.0 F 1 1.00 0.861883 1.0 F 1 1.00 0.454914 1.0 F 1 1.00 0.176995 1.0 G 1 1.00 1.22172 1.0 G 1 1.00 0.495418 1.0 G 1 1.00 0.174961 1.0 H 1 1.00 0.805121 1.0 H 1 1.00 0.419572 1.0 S 1 1.00 P 1 1.00 D 1 1.00 ! A. Hellweg, D. Rappoport, to be published. **** Ta 0 S 1 1.00 4.60845 1.0 S 1 1.00 3.21771 1.0 S 1 1.00 2.08765 1.0 S 1 1.00 1.53272 1.0 S 1 1.00 0.596228 1.0 S 1 1.00 0.373236 1.0 S 1 1.00 0.149784 1.0 S 1 1.00 0.0357053 1.0 P 1 1.00 6.82189 1.0 P 1 1.00 3.90213 1.0 P 1 1.00 2.75047 1.0 P 1 1.00 1.82322 1.0 P 1 1.00 0.873784 1.0 P 1 1.00 0.427616 1.0 P 1 1.00 0.224276 1.0 P 1 1.00 0.0989356 1.0 D 1 1.00 7.52223 1.0 D 1 1.00 4.40313 1.0 D 1 1.00 2.29209 1.0 D 1 1.00 1.19835 1.0 D 1 1.00 0.643839 1.0 D 1 1.00 0.235906 1.0 D 1 1.00 0.117734 1.0 F 1 1.00 5.11565 1.0 F 1 1.00 1.92154 1.0 F 1 1.00 1.01948 1.0 F 1 1.00 0.497597 1.0 F 1 1.00 0.187276 1.0 G 1 1.00 1.39393 1.0 G 1 1.00 0.557286 1.0 G 1 1.00 0.223158 1.0 H 1 1.00 1.08336 1.0 H 1 1.00 0.552796 1.0 S 1 1.00 0.00215352 1.0 P 1 1.00 0.0779446 1.0 D 1 1.00 0.074532 1.0 ! A. Hellweg, D. Rappoport, to be published. **** W 0 S 1 1.00 5.45793 1.0 S 1 1.00 3.2875 1.0 S 1 1.00 2.10191 1.0 S 1 1.00 1.46637 1.0 S 1 1.00 0.648984 1.0 S 1 1.00 0.364638 1.0 S 1 1.00 0.240043 1.0 S 1 1.00 0.0765322 1.0 P 1 1.00 7.52833 1.0 P 1 1.00 4.02778 1.0 P 1 1.00 2.77252 1.0 P 1 1.00 1.77492 1.0 P 1 1.00 0.850782 1.0 P 1 1.00 0.461448 1.0 P 1 1.00 0.305117 1.0 P 1 1.00 0.119995 1.0 D 1 1.00 7.98211 1.0 D 1 1.00 4.40582 1.0 D 1 1.00 2.38326 1.0 D 1 1.00 1.3453 1.0 D 1 1.00 0.703132 1.0 D 1 1.00 0.292195 1.0 D 1 1.00 0.142986 1.0 F 1 1.00 5.47356 1.0 F 1 1.00 2.03808 1.0 F 1 1.00 1.06634 1.0 F 1 1.00 0.550241 1.0 F 1 1.00 0.216084 1.0 G 1 1.00 1.51154 1.0 G 1 1.00 0.640068 1.0 G 1 1.00 0.253782 1.0 H 1 1.00 1.23749 1.0 H 1 1.00 0.66091 1.0 S 1 1.00 0.00507576 1.0 P 1 1.00 0.0755704 1.0 D 1 1.00 0.0131267 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Re 0 S 1 1.00 5.35691 1.0 S 1 1.00 3.31227 1.0 S 1 1.00 2.35834 1.0 S 1 1.00 1.54135 1.0 S 1 1.00 0.690232 1.0 S 1 1.00 0.410541 1.0 S 1 1.00 0.189831 1.0 S 1 1.00 0.0954226 1.0 P 1 1.00 7.62754 1.0 P 1 1.00 4.32919 1.0 P 1 1.00 2.85484 1.0 P 1 1.00 1.95029 1.0 P 1 1.00 0.951679 1.0 P 1 1.00 0.465631 1.0 P 1 1.00 0.254181 1.0 P 1 1.00 0.125146 1.0 D 1 1.00 8.54263 1.0 D 1 1.00 4.84858 1.0 D 1 1.00 2.37076 1.0 D 1 1.00 1.45861 1.0 D 1 1.00 0.558407 1.0 D 1 1.00 0.384611 1.0 D 1 1.00 0.160825 1.0 F 1 1.00 6.11869 1.0 F 1 1.00 2.14787 1.0 F 1 1.00 1.14307 1.0 F 1 1.00 0.605875 1.0 F 1 1.00 0.222452 1.0 G 1 1.00 1.65135 1.0 G 1 1.00 0.692269 1.0 G 1 1.00 0.264616 1.0 H 1 1.00 1.69877 1.0 H 1 1.00 0.825067 1.0 S 1 1.00 0.00517805 1.0 P 1 1.00 0.0847404 1.0 D 1 1.00 0.0147114 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Os 0 S 1 1.00 5.79093 1.0 S 1 1.00 3.62131 1.0 S 1 1.00 2.62128 1.0 S 1 1.00 1.74123 1.0 S 1 1.00 0.77521 1.0 S 1 1.00 0.456255 1.0 S 1 1.00 0.209195 1.0 S 1 1.00 0.103337 1.0 P 1 1.00 8.78987 1.0 P 1 1.00 5.16912 1.0 P 1 1.00 3.55808 1.0 P 1 1.00 2.49425 1.0 P 1 1.00 1.20787 1.0 P 1 1.00 0.583585 1.0 P 1 1.00 0.333064 1.0 P 1 1.00 0.122316 1.0 D 1 1.00 8.6719 1.0 D 1 1.00 4.62304 1.0 D 1 1.00 2.65344 1.0 D 1 1.00 1.54292 1.0 D 1 1.00 0.605605 1.0 D 1 1.00 0.397385 1.0 D 1 1.00 0.170843 1.0 F 1 1.00 6.1352 1.0 F 1 1.00 2.31708 1.0 F 1 1.00 1.20059 1.0 F 1 1.00 0.647546 1.0 F 1 1.00 0.214757 1.0 G 1 1.00 1.79737 1.0 G 1 1.00 0.749443 1.0 G 1 1.00 0.285694 1.0 H 1 1.00 1.9024 1.0 H 1 1.00 0.940731 1.0 S 1 1.00 0.0146184 1.0 P 1 1.00 0.0780535 1.0 D 1 1.00 0.0143491 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ir 0 S 1 1.00 6.23964 1.0 S 1 1.00 3.95644 1.0 S 1 1.00 2.93695 1.0 S 1 1.00 1.99199 1.0 S 1 1.00 0.874257 1.0 S 1 1.00 0.506272 1.0 S 1 1.00 0.224861 1.0 S 1 1.00 0.111319 1.0 P 1 1.00 10.7589 1.0 P 1 1.00 6.30364 1.0 P 1 1.00 4.21528 1.0 P 1 1.00 2.88893 1.0 P 1 1.00 1.34758 1.0 P 1 1.00 0.650406 1.0 P 1 1.00 0.374599 1.0 P 1 1.00 0.136124 1.0 D 1 1.00 9.31389 1.0 D 1 1.00 4.75407 1.0 D 1 1.00 2.79686 1.0 D 1 1.00 1.70591 1.0 D 1 1.00 0.681469 1.0 D 1 1.00 0.403558 1.0 D 1 1.00 0.181591 1.0 F 1 1.00 6.5001 1.0 F 1 1.00 2.42131 1.0 F 1 1.00 1.2978 1.0 F 1 1.00 0.68576 1.0 F 1 1.00 0.235812 1.0 G 1 1.00 1.9341 1.0 G 1 1.00 0.796413 1.0 G 1 1.00 0.30653 1.0 H 1 1.00 1.98778 1.0 H 1 1.00 1.00715 1.0 S 1 1.00 0.00508928 1.0 P 1 1.00 0.00511267 1.0 D 1 1.00 0.0050027 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pt 0 S 1 1.00 7.00131 1.0 S 1 1.00 4.47652 1.0 S 1 1.00 3.31791 1.0 S 1 1.00 2.23854 1.0 S 1 1.00 0.959516 1.0 S 1 1.00 0.550579 1.0 S 1 1.00 0.167163 1.0 S 1 1.00 0.114624 1.0 P 1 1.00 10.8551 1.0 P 1 1.00 6.18394 1.0 P 1 1.00 4.28761 1.0 P 1 1.00 3.15088 1.0 P 1 1.00 1.44081 1.0 P 1 1.00 0.7385 1.0 P 1 1.00 0.424551 1.0 P 1 1.00 0.159621 1.0 D 1 1.00 10.438 1.0 D 1 1.00 4.72538 1.0 D 1 1.00 2.78615 1.0 D 1 1.00 2.09554 1.0 D 1 1.00 0.794603 1.0 D 1 1.00 0.391983 1.0 D 1 1.00 0.178793 1.0 F 1 1.00 6.69115 1.0 F 1 1.00 2.68567 1.0 F 1 1.00 1.28657 1.0 F 1 1.00 0.701212 1.0 F 1 1.00 0.221101 1.0 G 1 1.00 2.04654 1.0 G 1 1.00 0.790093 1.0 G 1 1.00 0.299307 1.0 H 1 1.00 1.9788 1.0 H 1 1.00 1.0371 1.0 S 1 1.00 0.00520805 1.0 P 1 1.00 0.00605541 1.0 D 1 1.00 0.00503277 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Au 0 S 1 1.00 7.74842 1.0 S 1 1.00 4.95736 1.0 S 1 1.00 3.67619 1.0 S 1 1.00 2.4762 1.0 S 1 1.00 1.05675 1.0 S 1 1.00 0.602601 1.0 S 1 1.00 0.238864 1.0 S 1 1.00 0.11251 1.0 P 1 1.00 13.0149 1.0 P 1 1.00 7.19476 1.0 P 1 1.00 4.6463 1.0 P 1 1.00 3.1781 1.0 P 1 1.00 1.49582 1.0 P 1 1.00 0.796388 1.0 P 1 1.00 0.487636 1.0 P 1 1.00 0.147953 1.0 D 1 1.00 11.0273 1.0 D 1 1.00 5.13247 1.0 D 1 1.00 2.95631 1.0 D 1 1.00 2.0701 1.0 D 1 1.00 0.822994 1.0 D 1 1.00 0.43396 1.0 D 1 1.00 0.19472 1.0 F 1 1.00 6.48366 1.0 F 1 1.00 2.98367 1.0 F 1 1.00 1.38703 1.0 F 1 1.00 0.77996 1.0 F 1 1.00 0.240845 1.0 G 1 1.00 2.22136 1.0 G 1 1.00 0.906145 1.0 G 1 1.00 0.35472 1.0 H 1 1.00 2.12252 1.0 H 1 1.00 1.14864 1.0 S 1 1.00 0.00529791 1.0 P 1 1.00 0.0876336 1.0 D 1 1.00 0.0070318 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Hg 0 S 1 1.00 4.83454 1.0 S 1 1.00 3.90247 1.0 S 1 1.00 3.31641 1.0 S 1 1.00 2.5513 1.0 S 1 1.00 1.3775 1.0 S 1 1.00 0.725202 1.0 S 1 1.00 0.272942 1.0 S 1 1.00 0.123999 1.0 P 1 1.00 9.94942 1.0 P 1 1.00 5.30761 1.0 P 1 1.00 3.13539 1.0 P 1 1.00 2.12275 1.0 P 1 1.00 0.997032 1.0 P 1 1.00 0.591454 1.0 P 1 1.00 0.22034 1.0 P 1 1.00 0.101005 1.0 D 1 1.00 10.2312 1.0 D 1 1.00 5.81303 1.0 D 1 1.00 3.56089 1.0 D 1 1.00 1.93781 1.0 D 1 1.00 1.01127 1.0 D 1 1.00 0.467582 1.0 D 1 1.00 0.237963 1.0 F 1 1.00 7.50752 1.0 F 1 1.00 2.99135 1.0 F 1 1.00 1.61553 1.0 F 1 1.00 0.875682 1.0 F 1 1.00 0.364852 1.0 G 1 1.00 2.42291 1.0 G 1 1.00 1.06429 1.0 G 1 1.00 0.424266 1.0 H 1 1.00 2.48601 1.0 H 1 1.00 1.32855 1.0 S 1 1.00 0.0046652 1.0 P 1 1.00 0.0137494 1.0 D 1 1.00 0.0805953 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Tl 0 S 1 1.00 13.9052 1.0 S 1 1.00 8.47507 1.0 S 1 1.00 6.22686 1.0 S 1 1.00 4.01192 1.0 S 1 1.00 1.83689 1.0 S 1 1.00 0.766973 1.0 S 1 1.00 0.401476 1.0 S 1 1.00 0.157032 1.0 S 1 1.00 0.0878877 1.0 P 1 1.00 7.25622 1.0 P 1 1.00 6.0872 1.0 P 1 1.00 4.3344 1.0 P 1 1.00 1.57735 1.0 P 1 1.00 1.11454 1.0 P 1 1.00 0.400787 1.0 P 1 1.00 0.206747 1.0 P 1 1.00 0.117131 1.0 D 1 1.00 11.8274 1.0 D 1 1.00 6.69707 1.0 D 1 1.00 3.44796 1.0 D 1 1.00 1.6133 1.0 D 1 1.00 0.80265 1.0 D 1 1.00 0.384627 1.0 D 1 1.00 0.185792 1.0 D 1 1.00 0.084462 1.0 F 1 1.00 5.79181 1.0 F 1 1.00 3.35596 1.0 F 1 1.00 1.48955 1.0 F 1 1.00 0.851169 1.0 F 1 1.00 0.421763 1.0 F 1 1.00 0.156843 1.0 G 1 1.00 0.386966 1.0 G 1 1.00 2.53804 1.0 G 1 1.00 1.7866 1.0 G 1 1.00 0.590954 1.0 H 1 1.00 2.39059 1.0 H 1 1.00 1.39699 1.0 H 1 1.00 0.637027 1.0 S 1 1.00 0.0284412 1.0 P 1 1.00 0.0400035 1.0 D 1 1.00 0.00115185 1.0 F 1 1.00 0.0772257 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pb 0 S 1 1.00 13.9193 1.0 S 1 1.00 8.73679 1.0 S 1 1.00 6.59124 1.0 S 1 1.00 4.35141 1.0 S 1 1.00 1.74333 1.0 S 1 1.00 0.844714 1.0 S 1 1.00 0.458181 1.0 S 1 1.00 0.133601 1.0 S 1 1.00 0.090881 1.0 P 1 1.00 8.10552 1.0 P 1 1.00 6.08501 1.0 P 1 1.00 4.1706 1.0 P 1 1.00 1.8858 1.0 P 1 1.00 1.14433 1.0 P 1 1.00 0.417132 1.0 P 1 1.00 0.267088 1.0 P 1 1.00 0.153916 1.0 D 1 1.00 12.3784 1.0 D 1 1.00 6.75929 1.0 D 1 1.00 3.78408 1.0 D 1 1.00 1.71243 1.0 D 1 1.00 0.937932 1.0 D 1 1.00 0.438714 1.0 D 1 1.00 0.244434 1.0 D 1 1.00 0.0987823 1.0 F 1 1.00 5.78285 1.0 F 1 1.00 4.11358 1.0 F 1 1.00 1.69091 1.0 F 1 1.00 1.07313 1.0 F 1 1.00 0.448404 1.0 F 1 1.00 0.200853 1.0 G 1 1.00 0.433706 1.0 G 1 1.00 2.8756 1.0 G 1 1.00 2.06173 1.0 G 1 1.00 0.780446 1.0 H 1 1.00 2.77853 1.0 H 1 1.00 1.65345 1.0 H 1 1.00 0.711337 1.0 S 1 1.00 0.0104689 1.0 P 1 1.00 0.0697422 1.0 D 1 1.00 0.0157487 1.0 F 1 1.00 0.0855977 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Bi 0 S 1 1.00 15.2944 1.0 S 1 1.00 9.60903 1.0 S 1 1.00 7.14078 1.0 S 1 1.00 4.58409 1.0 S 1 1.00 1.93882 1.0 S 1 1.00 0.958845 1.0 S 1 1.00 0.499597 1.0 S 1 1.00 0.168622 1.0 S 1 1.00 0.114888 1.0 P 1 1.00 8.21647 1.0 P 1 1.00 6.53102 1.0 P 1 1.00 4.22917 1.0 P 1 1.00 2.33314 1.0 P 1 1.00 1.15819 1.0 P 1 1.00 0.454411 1.0 P 1 1.00 0.340986 1.0 P 1 1.00 0.184301 1.0 D 1 1.00 12.7771 1.0 D 1 1.00 7.00228 1.0 D 1 1.00 4.02855 1.0 D 1 1.00 1.89509 1.0 D 1 1.00 1.15093 1.0 D 1 1.00 0.49762 1.0 D 1 1.00 0.298095 1.0 D 1 1.00 0.124883 1.0 F 1 1.00 6.08844 1.0 F 1 1.00 4.47681 1.0 F 1 1.00 1.91502 1.0 F 1 1.00 1.21727 1.0 F 1 1.00 0.505217 1.0 F 1 1.00 0.248776 1.0 G 1 1.00 0.473609 1.0 G 1 1.00 3.27237 1.0 G 1 1.00 2.35905 1.0 G 1 1.00 0.987865 1.0 H 1 1.00 3.10928 1.0 H 1 1.00 1.85523 1.0 H 1 1.00 0.788285 1.0 S 1 1.00 0.0363037 1.0 P 1 1.00 0.0878092 1.0 D 1 1.00 0.0876933 1.0 F 1 1.00 0.106055 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Po 0 S 1 1.00 15.8209 1.0 S 1 1.00 10.0072 1.0 S 1 1.00 7.46491 1.0 S 1 1.00 4.85359 1.0 S 1 1.00 2.20077 1.0 S 1 1.00 1.04882 1.0 S 1 1.00 0.538192 1.0 S 1 1.00 0.19306 1.0 S 1 1.00 0.125436 1.0 P 1 1.00 8.38664 1.0 P 1 1.00 6.51654 1.0 P 1 1.00 4.35919 1.0 P 1 1.00 2.50775 1.0 P 1 1.00 1.28186 1.0 P 1 1.00 0.517783 1.0 P 1 1.00 0.396754 1.0 P 1 1.00 0.207896 1.0 D 1 1.00 12.9671 1.0 D 1 1.00 7.32036 1.0 D 1 1.00 4.39949 1.0 D 1 1.00 1.94417 1.0 D 1 1.00 1.19916 1.0 D 1 1.00 0.524026 1.0 D 1 1.00 0.324068 1.0 D 1 1.00 0.1334 1.0 F 1 1.00 6.09672 1.0 F 1 1.00 4.44962 1.0 F 1 1.00 2.09598 1.0 F 1 1.00 1.22258 1.0 F 1 1.00 0.550423 1.0 F 1 1.00 0.266551 1.0 G 1 1.00 0.496671 1.0 G 1 1.00 2.98753 1.0 G 1 1.00 1.99617 1.0 G 1 1.00 0.74016 1.0 H 1 1.00 3.22761 1.0 H 1 1.00 1.99459 1.0 H 1 1.00 0.860392 1.0 S 1 1.00 0.0363037 1.0 P 1 1.00 0.0820337 1.0 D 1 1.00 0.0523111 1.0 F 1 1.00 0.105423 1.0 ! A. Hellweg, D. Rappoport, to be published. **** At 0 S 1 1.00 16.5975 1.0 S 1 1.00 10.4792 1.0 S 1 1.00 7.80745 1.0 S 1 1.00 5.02638 1.0 S 1 1.00 2.42636 1.0 S 1 1.00 1.13928 1.0 S 1 1.00 0.596594 1.0 S 1 1.00 0.234125 1.0 S 1 1.00 0.138213 1.0 P 1 1.00 8.75796 1.0 P 1 1.00 6.82328 1.0 P 1 1.00 4.61412 1.0 P 1 1.00 2.68631 1.0 P 1 1.00 1.28426 1.0 P 1 1.00 0.598513 1.0 P 1 1.00 0.42929 1.0 P 1 1.00 0.23589 1.0 D 1 1.00 13.6931 1.0 D 1 1.00 7.60971 1.0 D 1 1.00 4.50997 1.0 D 1 1.00 2.25607 1.0 D 1 1.00 1.39276 1.0 D 1 1.00 0.585763 1.0 D 1 1.00 0.382746 1.0 D 1 1.00 0.153833 1.0 F 1 1.00 6.5359 1.0 F 1 1.00 4.47341 1.0 F 1 1.00 2.50391 1.0 F 1 1.00 1.26434 1.0 F 1 1.00 0.630058 1.0 F 1 1.00 0.307059 1.0 G 1 1.00 0.555538 1.0 G 1 1.00 3.15146 1.0 G 1 1.00 2.54517 1.0 G 1 1.00 0.901377 1.0 H 1 1.00 3.66777 1.0 H 1 1.00 2.18814 1.0 H 1 1.00 0.992127 1.0 S 1 1.00 0.0434871 1.0 P 1 1.00 0.0983939 1.0 D 1 1.00 0.0625465 1.0 F 1 1.00 0.125888 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rn 0 S 1 1.00 17.191 1.0 S 1 1.00 10.8818 1.0 S 1 1.00 8.20118 1.0 S 1 1.00 5.31868 1.0 S 1 1.00 2.69496 1.0 S 1 1.00 1.24523 1.0 S 1 1.00 0.655947 1.0 S 1 1.00 0.275733 1.0 S 1 1.00 0.155381 1.0 P 1 1.00 9.38475 1.0 P 1 1.00 6.72951 1.0 P 1 1.00 5.16872 1.0 P 1 1.00 2.82678 1.0 P 1 1.00 1.35475 1.0 P 1 1.00 0.652642 1.0 P 1 1.00 0.459551 1.0 P 1 1.00 0.263041 1.0 D 1 1.00 14.2388 1.0 D 1 1.00 7.90109 1.0 D 1 1.00 4.72396 1.0 D 1 1.00 2.52539 1.0 D 1 1.00 1.44725 1.0 D 1 1.00 0.642227 1.0 D 1 1.00 0.44689 1.0 D 1 1.00 0.17345 1.0 F 1 1.00 6.88057 1.0 F 1 1.00 4.64561 1.0 F 1 1.00 2.81168 1.0 F 1 1.00 1.32241 1.0 F 1 1.00 0.710226 1.0 F 1 1.00 0.350946 1.0 G 1 1.00 0.608027 1.0 G 1 1.00 3.45701 1.0 G 1 1.00 2.69059 1.0 G 1 1.00 0.961531 1.0 H 1 1.00 3.99778 1.0 H 1 1.00 2.36646 1.0 H 1 1.00 1.08234 1.0 S 1 1.00 0.0736514 1.0 P 1 1.00 0.129835 1.0 D 1 1.00 0.0968907 1.0 F 1 1.00 0.162731 1.0 ! A. Hellweg, D. Rappoport, to be published. **** libint-2.3.0-beta.3/lib/basis/def2-tzvpd.g94000066400000000000000000001706421303576675600202640ustar00rootroot00000000000000! Def2-TZVPD EMSL Basis Set Exchange Library 2/01/15 6:46 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: Dmitrij Rappoport and F. Furche, Property-optimized Gaussian basis sets for molecular response calculations, J. Chem. Phys. 133, 134105 (2010). ! **** H 0 S 3 1.00 34.061341000 0.60251978000E-02 5.1235746000 0.45021094000E-01 1.1646626000 0.20189726000 S 1 1.00 0.32723041000 1.0000000 S 1 1.00 0.10307241000 1.0000000 P 1 1.00 0.80000000000 1.0000000 P 1 1.00 0.95774129632E-01 1.0000000 **** He 0 S 3 1.00 98.078321616 0.75803064967E-02 14.764404247 0.54848620937E-01 3.3185831473 0.22074382186 S 1 1.00 0.87413869551 1.0000000 S 1 1.00 0.24459897208 1.0000000 P 1 1.00 1.0000000000 1.0000000 P 1 1.00 0.19404104917 1.0000000 **** Li 0 S 6 1.00 6269.2628010 0.20540968826E-03 940.31612431 0.15916554089E-02 214.22107528 0.82869829707E-02 60.759840184 0.33856374249E-01 19.915152032 0.11103225876 7.3171509797 0.27449383329 S 2 1.00 2.9724674216 0.23792456411 1.2639852314 0.30765411924 S 1 1.00 0.51427489953 1.0000000 S 1 1.00 0.77030885901E-01 1.0000000 S 1 1.00 0.28938896433E-01 1.0000000 P 1 1.00 0.40000000000 1.0000000 P 1 1.00 0.60000000000E-01 1.0000000 P 1 1.00 3.3270000000 1.0000000 P 1 1.00 0.20097234766E-01 1.0000000 **** Be 0 S 6 1.00 4700.2365626 0.23584389316E-03 704.82845622 0.18243791019E-02 160.43110478 0.93966148224E-02 45.425347336 0.36908924159E-01 14.798334125 0.10897561281 5.3512452537 0.21694284551 S 2 1.00 2.1542044819 0.44695408857 0.93363744400 0.20866985771 S 1 1.00 0.18791432989 1.0000000 S 1 1.00 0.74648267947E-01 1.0000000 S 1 1.00 0.32650484598E-01 1.0000000 P 2 1.00 0.71695694366 -0.16877854032 0.19541932860 -0.51403419628 P 1 1.00 3.6316917145 1.0000000 P 1 1.00 0.60515465890E-01 1.0000000 P 1 1.00 0.27726324608E-01 1.0000000 D 1 1.00 0.18000000000 1.0000000 **** B 0 S 6 1.00 8564.8660687 0.22837198155E-03 1284.1516263 0.17682576447E-02 292.27871604 0.91407080516E-02 82.775469176 0.36342638989E-01 27.017939269 0.11063458441 9.8149619660 0.23367344321 S 2 1.00 3.9318559059 0.41818777978 1.6595599712 0.22325473798 S 1 1.00 0.35762965239 1.0000000 S 1 1.00 0.14246277496 1.0000000 S 1 1.00 0.60560594768E-01 1.0000000 S 1 1.00 0.31334737069E-01 1.0000000 P 4 1.00 22.453875803 0.50265575179E-02 5.1045058330 0.32801738965E-01 1.4986081344 0.13151230768 0.50927831315 0.33197167769 P 1 1.00 0.18147077798 1.0000000 P 1 1.00 0.64621893904E-01 1.0000000 D 1 1.00 0.66100000000 1.0000000 D 1 1.00 0.19900000000 1.0000000 D 1 1.00 0.59549085820E-01 1.0000000 F 1 1.00 0.49000000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352E-03 2035.2333680 0.17232738252E-02 463.22562359 0.89255715314E-02 131.20019598 0.35727984502E-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028E-01 1.0000000 S 1 1.00 0.48475401370E-01 1.0000000 P 4 1.00 34.697232244 0.53333657805E-02 7.9582622826 0.35864109092E-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 1.0000000 P 1 1.00 0.10056823671 1.0000000 D 1 1.00 1.0970000000 1.0000000 D 1 1.00 0.31800000000 1.0000000 D 1 1.00 0.90985336424E-01 1.0000000 F 1 1.00 0.76100000000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991E-03 2957.8958745 0.16960708803E-02 673.22133595 0.87954603538E-02 190.68249494 0.35359382605E-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 S 1 1.00 0.68441605847E-01 1.0000000 P 4 1.00 49.200380510 0.55552416751E-02 11.346790537 0.38052379723E-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 1.0000000 P 1 1.00 0.14260826011 1.0000000 D 1 1.00 1.6540000000 1.0000000 D 1 1.00 0.46900000000 1.0000000 D 1 1.00 0.12829642058 1.0000000 F 1 1.00 1.0930000000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 S 1 1.00 0.70288026270E-01 1.0000000 P 4 1.00 63.274954801 0.60685103418E-02 14.627049379 0.41912575824E-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 1.0000000 P 1 1.00 0.17478421270 1.0000000 P 1 1.00 0.51112745706E-01 1.0000000 D 1 1.00 2.3140000000 1.0000000 D 1 1.00 0.64500000000 1.0000000 D 1 1.00 0.14696477366 1.0000000 F 1 1.00 1.4280000000 1.0000000 **** F 0 S 6 1.00 35479.1004410 0.21545014888E-03 5318.4728983 0.16700686527E-02 1210.4810975 0.86733211476E-02 342.85518140 0.35049933175E-01 112.01943181 0.11165320133 40.714740248 0.25988506647 S 2 1.00 16.039678111 0.39422966880 6.5038186740 0.24998238551 S 1 1.00 1.5440477509 1.0000000 S 1 1.00 0.61223452862 1.0000000 S 1 1.00 0.24027979698 1.0000000 S 1 1.00 0.90918446478E-01 1.0000000 P 4 1.00 80.233900483 0.63685999134E-02 18.594010743 0.44303143530E-01 5.6867902653 0.16867248708 1.9511006294 0.36166346255 P 1 1.00 0.66970211298 1.0000000 P 1 1.00 0.21651300410 1.0000000 P 1 1.00 0.59613282472E-01 1.0000000 D 1 1.00 3.1070000000 1.0000000 D 1 1.00 0.85500000000 1.0000000 D 1 1.00 0.18608388111 1.0000000 F 1 1.00 1.9170000000 1.0000000 **** Ne 0 S 6 1.00 45069.4640220 0.21687155182E-03 6755.9768656 0.16812736757E-02 1537.6502864 0.87356062782E-02 435.51697667 0.35361266922E-01 142.28655638 0.11321521454 51.692153804 0.26654653104 S 2 1.00 20.315870490 0.39631959951 8.2021942646 0.25582811251 S 1 1.00 1.9681276278 1.0000000 S 1 1.00 0.77904756001 1.0000000 S 1 1.00 0.30229502043 1.0000000 S 1 1.00 0.11246533684 1.0000000 P 4 1.00 99.782996032 0.65569234163E-02 23.176124101 0.45888009138E-01 7.1163945872 0.17331287812 2.4418711435 0.36475267512 P 1 1.00 0.83389605766 1.0000000 P 1 1.00 0.26607311301 1.0000000 P 1 1.00 0.71067552401E-01 1.0000000 D 1 1.00 4.0140000000 1.0000000 D 1 1.00 1.0960000000 1.0000000 D 1 1.00 0.23044808390 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0.42208813080 D 1 1.00 1.0459621144 1.0000000 D 1 1.00 0.56865655000 1.0000000 D 1 1.00 0.22031490000 1.0000000 D 1 1.00 0.75865567476E-01 1.0000000 F 1 1.00 0.57083312000 1.0000000 **** Kr 0 S 8 1.00 600250.9757500 0.23740610399E-03 89976.6507810 0.18410240539E-02 20476.8142250 0.95795580699E-02 5796.1554078 0.39020650488E-01 1887.5913196 0.12772645628 679.11458519 0.30596521300 264.38244511 0.44857474437 104.88368574 0.24722957327 S 4 1.00 641.47370764 -0.26745279805E-01 199.57524820 -0.12571122567 33.545462954 0.56483736390 14.683955144 0.55972765539 S 2 1.00 22.603101860 -0.25298771800 4.0650682991 0.70992159965 S 1 1.00 1.9611027060 1.0000000 S 1 1.00 0.52465147979 1.0000000 S 1 1.00 0.19332399511 1.0000000 S 1 1.00 0.61730246979E-01 1.0000000 P 6 1.00 3232.9589614 0.24885607974E-02 765.96442694 0.20379007428E-01 246.33940810 0.96977188584E-01 92.365283041 0.28199960954 37.199509551 0.45116254358 15.172166534 0.24917131496 P 4 1.00 60.931321698 -0.22173603519E-01 9.4792600646 0.32838462778 4.2564686326 0.58124997120 1.9729313762 0.32863541783 P 1 1.00 0.76337108716 1.0000000 P 1 1.00 0.30943625526 1.0000000 P 1 1.00 0.11569704458 1.0000000 P 1 1.00 0.32364688085E-01 1.0000000 D 5 1.00 186.41760904 0.86120284601E-02 55.274124345 0.60394406304E-01 20.283219120 0.21181331869 8.0884536976 0.40366293413 3.2214033853 0.42402860686 D 1 1.00 1.1952170102 1.0000000 D 1 1.00 0.64800000000 1.0000000 D 1 1.00 0.25100000000 1.0000000 D 1 1.00 0.87900125404E-01 1.0000000 F 1 1.00 0.62800000000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-tzvpp-c.g94000066400000000000000000002777031303576675600205260ustar00rootroot00000000000000def2-TZVPP C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 * S 1 1.00 9.33521609 1.00000000 S 1 1.00 1.86110704 1.00000000 S 1 1.00 .59512466 1.00000000 S 1 1.00 .26448099 1.00000000 P 1 1.00 2.45249821 1.00000000 P 1 1.00 1.35403830 1.00000000 P 1 1.00 .59522394 1.00000000 D 1 1.00 1.58163766 1.00000000 D 1 1.00 .62743960 1.00000000 F 1 1.00 1.87145103 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** He 0 S 1 1.00 24.71889717 1.00000000 S 1 1.00 5.35952422 1.00000000 S 1 1.00 1.56023734 1.00000000 S 1 1.00 .55343668 1.00000000 P 1 1.00 6.94853275 1.00000000 P 1 1.00 3.47887085 1.00000000 P 1 1.00 1.23998485 1.00000000 D 1 1.00 4.23344660 1.00000000 D 1 1.00 2.34280951 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Li 0 S 1 1.00 85.451 1.0 S 1 1.00 17.8757 1.0 S 1 1.00 4.47193 1.0 S 1 1.00 2.71545 1.0 S 1 1.00 1.18174 1.0 S 1 1.00 0.428376 1.0 S 1 1.00 0.168385 1.0 S 1 1.00 0.105066 1.0 S 1 1.00 0.0433263 1.0 P 1 1.00 13.0346 1.0 P 1 1.00 5.00023 1.0 P 1 1.00 2.54394 1.0 P 1 1.00 1.0735 1.0 P 1 1.00 0.375679 1.0 P 1 1.00 0.104997 1.0 D 1 1.00 3.50343 1.0 D 1 1.00 0.765298 1.0 D 1 1.00 0.165761 1.0 F 1 1.00 0.198604 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Be 0 S 1 1.00 86.811 1.0 S 1 1.00 17.9817 1.0 S 1 1.00 7.76959 1.0 S 1 1.00 2.77177 1.0 S 1 1.00 1.14846 1.0 S 1 1.00 0.393302 1.0 S 1 1.00 0.231354 1.0 S 1 1.00 0.0968246 1.0 S 1 1.00 0.056588 1.0 P 1 1.00 17.1963 1.0 P 1 1.00 6.33913 1.0 P 1 1.00 2.72354 1.0 P 1 1.00 0.747063 1.0 P 1 1.00 0.304757 1.0 P 1 1.00 0.127151 1.0 D 1 1.00 2.75539 1.0 D 1 1.00 0.464602 1.0 D 1 1.00 0.270137 1.0 F 1 1.00 0.222911 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** B 0 * S 1 1.00 146.41098372 .75852308 S 1 1.00 31.84652451 1.61698852 S 1 1.00 12.98314672 .52609360 S 1 1.00 5.48098028 1.00000000 S 1 1.00 1.96749781 1.00000000 S 1 1.00 .68668946 1.00000000 S 1 1.00 .24674611 1.00000000 S 1 1.00 .14934320 1.00000000 P 1 1.00 16.14221491 1.11913551 P 1 1.00 4.19045214 1.15216884 P 1 1.00 1.78158518 1.00000000 P 1 1.00 .71351509 1.00000000 P 1 1.00 .32237849 1.00000000 P 1 1.00 .15324320 1.00000000 D 2 1.00 6.52130491 .20543871 2.31591148 1.42659072 D 1 1.00 .86363911 1.00000000 D 1 1.00 .37498583 1.00000000 D 1 1.00 .14209836 1.00000000 F 1 1.00 2.21866183 .81087004 F 1 1.00 .74288816 1.75975495 F 1 1.00 .39772732 .33568155 G 1 1.00 .76379684 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** C 0 * S 1 1.00 281.47693316 .48911748 S 1 1.00 59.86260691 1.52506644 S 1 1.00 23.28284492 .53278071 S 1 1.00 9.43365439 1.00000000 S 1 1.00 3.31157947 1.00000000 S 1 1.00 1.07438579 1.00000000 S 1 1.00 .40591700 1.00000000 S 1 1.00 .20682782 1.00000000 P 1 1.00 24.79432276 1.27505829 P 1 1.00 6.37908678 1.30659648 P 1 1.00 2.73619827 1.00000000 P 1 1.00 1.13180785 1.00000000 P 1 1.00 .49171280 1.00000000 P 1 1.00 .23760591 1.00000000 D 2 1.00 9.06768796 .47011119 3.41167689 1.34112442 D 1 1.00 1.41501615 1.00000000 D 1 1.00 .58793486 1.00000000 D 1 1.00 .25753087 1.00000000 F 1 1.00 2.38701735 .79093613 F 1 1.00 1.16067992 1.39179984 F 1 1.00 .55289817 .10532469 G 1 1.00 1.22884707 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** N 0 * S 1 1.00 291.18394257 .56533084 S 1 1.00 62.03053238 1.37490932 S 1 1.00 21.98113229 .28294012 S 1 1.00 9.06711534 1.00000000 S 1 1.00 3.60654848 1.00000000 S 1 1.00 1.37284474 1.00000000 S 1 1.00 .63709085 1.00000000 S 1 1.00 .26907231 1.00000000 P 1 1.00 34.12169197 1.03739350 P 1 1.00 8.66927085 .98879118 P 1 1.00 3.96958444 1.00000000 P 1 1.00 1.67569027 1.00000000 P 1 1.00 .69769401 1.00000000 P 1 1.00 .33582544 1.00000000 D 2 1.00 12.72717340 .53636257 5.02916611 1.31247449 D 1 1.00 2.09125025 1.00000000 D 1 1.00 .85902043 1.00000000 D 1 1.00 .35068479 1.00000000 F 1 1.00 3.46865369 .90354051 F 1 1.00 1.66865042 1.65562725 F 1 1.00 .80947600 .24984638 G 1 1.00 1.78131415 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** O 0 * S 1 1.00 364.91291000 .58060340 S 1 1.00 77.38709400 1.40179846 S 1 1.00 24.30170600 .34994600 S 1 1.00 8.43695450 1.00000000 S 1 1.00 3.15279410 1.00000000 S 1 1.00 1.57754300 1.00000000 S 1 1.00 .78178244 1.00000000 S 1 1.00 .31652679 1.00000000 P 1 1.00 56.73594800 1.04911649 P 1 1.00 14.99721700 1.13960439 P 1 1.00 5.64281160 1.00000000 P 1 1.00 2.40692198 1.00000000 P 1 1.00 1.02640596 1.00000000 P 1 1.00 .43769977 1.00000000 D 2 1.00 12.44682100 1.14971821 6.12169170 .95355196 D 1 1.00 2.71029490 1.00000000 D 1 1.00 1.15240610 1.00000000 D 1 1.00 .41386174 1.00000000 F 1 1.00 4.77935390 .36170900 F 1 1.00 2.32046420 1.78111990 F 1 1.00 1.09128040 .45330353 G 1 1.00 2.33831070 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** F 0 * S 1 1.00 423.09461295 .76390649 S 1 1.00 94.25656621 1.36572654 S 1 1.00 32.83700743 .46102666 S 1 1.00 11.82804368 1.00000000 S 1 1.00 4.57669070 1.00000000 S 1 1.00 2.03364328 1.00000000 S 1 1.00 .98129033 1.00000000 S 1 1.00 .39644813 1.00000000 P 1 1.00 53.94494177 1.59714200 P 1 1.00 14.01875386 1.12931208 P 1 1.00 4.90086412 1.00000000 P 1 1.00 2.53312778 1.00000000 P 1 1.00 1.17650888 1.00000000 P 1 1.00 .52636887 1.00000000 D 2 1.00 25.04696132 .59910575 9.58418954 1.00663766 D 1 1.00 3.48946293 1.00000000 D 1 1.00 1.58103228 1.00000000 D 1 1.00 .50968658 1.00000000 F 1 1.00 6.51676748 .17116274 F 1 1.00 3.08300338 1.44883740 F 1 1.00 1.43439592 .43282911 G 1 1.00 3.12578867 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ne 0 S 1 1.00 626.227 1.0 S 1 1.00 141.09 1.0 S 1 1.00 29.4706 1.0 S 1 1.00 11.3204 1.0 S 1 1.00 4.62065 1.0 S 1 1.00 1.88601 1.0 S 1 1.00 1.09986 1.0 S 1 1.00 0.506496 1.0 P 1 1.00 89.1569 1.0 P 1 1.00 25.1456 1.0 P 1 1.00 8.54541 1.0 P 1 1.00 3.87801 1.0 P 1 1.00 1.61638 1.0 P 1 1.00 0.676412 1.0 D 2 1.00 25.0470 0.701458 9.58419 0.991667 D 1 1.00 4.56241 1.0 D 1 1.00 2.14273 1.0 D 1 1.00 0.627853 1.0 F 1 1.00 9.17098 1.0 F 1 1.00 4.20953 1.0 F 1 1.00 1.90355 1.0 G 1 1.00 4.10996 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Na 0 S 1 1.00 217.13 1.0 S 1 1.00 80.1297 1.0 S 1 1.00 30.5754 1.0 S 1 1.00 11.5974 1.0 S 1 1.00 4.45441 1.0 S 1 1.00 1.76426 1.0 S 1 1.00 0.83436 1.0 S 1 1.00 0.367879 1.0 S 1 1.00 0.160069 1.0 S 1 1.00 0.0695912 1.0 P 1 1.00 43.0412 1.0 P 1 1.00 14.6233 1.0 P 1 1.00 4.9224 1.0 P 1 1.00 2.85604 1.0 P 1 1.00 1.01439 1.0 P 1 1.00 0.439945 1.0 P 1 1.00 0.138729 1.0 P 1 1.00 0.0840476 1.0 D 1 1.00 25.231 1.0 D 1 1.00 8.52236 1.0 D 1 1.00 3.81672 1.0 D 1 1.00 1.1589 1.0 D 1 1.00 0.513551 1.0 D 1 1.00 0.150427 1.0 F 1 1.00 8.48954 1.0 F 1 1.00 3.93394 1.0 F 1 1.00 1.21949 1.0 F 1 1.00 0.49973 1.0 F 1 1.00 0.199753 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mg 0 S 1 1.00 217.78 1.0 S 1 1.00 76.5198 1.0 S 1 1.00 28.5192 1.0 S 1 1.00 11.7105 1.0 S 1 1.00 5.36097 1.0 S 1 1.00 2.12784 1.0 S 1 1.00 0.907795 1.0 S 1 1.00 0.374607 1.0 S 1 1.00 0.169664 1.0 S 1 1.00 0.082582 1.0 P 1 1.00 51.3402 1.0 P 1 1.00 13.4595 1.0 P 1 1.00 5.56068 1.0 P 1 1.00 3.67248 1.0 P 1 1.00 1.34778 1.0 P 1 1.00 0.762616 1.0 P 1 1.00 0.266713 1.0 P 1 1.00 0.108417 1.0 D 1 1.00 21.8532 1.0 D 1 1.00 6.06006 1.0 D 1 1.00 3.39844 1.0 D 1 1.00 1.28382 1.0 D 1 1.00 0.372446 1.0 D 1 1.00 0.131873 1.0 F 1 1.00 10.7197 1.0 F 1 1.00 5.07379 1.0 F 1 1.00 1.2132 1.0 F 1 1.00 0.307075 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Al 0 S 1 1.00 300.70420000 1.18256078 S 1 1.00 104.82771000 .75032101 S 1 1.00 40.61713600 .78924033 S 1 1.00 16.22645300 1.00000000 S 1 1.00 6.81052490 1.00000000 S 1 1.00 3.10160330 1.00000000 S 1 1.00 1.29231030 1.00000000 S 1 1.00 .60814018 1.00000000 S 1 1.00 .26726985 1.00000000 S 1 1.00 .14466385 1.00000000 S 1 1.00 .05349093 1.00000000 P 1 1.00 77.97510800 -.82198532 P 1 1.00 9.55563635 .83563139 P 1 1.00 5.62096256 1.80463505 P 1 1.00 2.19926770 1.00000000 P 1 1.00 .85134663 1.00000000 P 1 1.00 .34984438 1.00000000 P 1 1.00 .16734354 1.00000000 P 1 1.00 .07243102 1.00000000 D 1 1.00 35.79413300 .86201923 D 1 1.00 12.01432900 1.40646258 D 1 1.00 4.40139680 .59250754 D 1 1.00 2.10813750 1.00000000 D 1 1.00 .96561981 1.00000000 D 1 1.00 .44612743 1.00000000 D 1 1.00 .19549324 1.00000000 F 1 1.00 5.7814992206 1.0000000000 F 1 1.00 2.6295880422 1.0000000000 F 1 1.00 0.68404350994 1.0000000000 F 1 1.00 0.45836706642 1.0000000000 F 1 1.00 0.20677096320 1.0000000000 G 1 1.00 1.3010473175 1.0000000000 G 1 1.00 0.35111239426 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Si 0 S 1 1.00 252.95316000 1.51090391 S 1 1.00 93.61980100 -.11996911 S 1 1.00 34.90955700 -.50047579 S 1 1.00 11.18095300 1.00000000 S 1 1.00 6.52098190 1.00000000 S 1 1.00 3.38219430 1.00000000 S 1 1.00 1.32509420 1.00000000 S 1 1.00 .51925936 1.00000000 S 1 1.00 .24523251 1.00000000 S 1 1.00 .12935530 1.00000000 S 1 1.00 .06009824 1.00000000 P 1 1.00 81.94488700 -.64542929 P 1 1.00 9.83495350 1.54270173 P 1 1.00 4.83763590 .33931377 P 1 1.00 1.77864770 -.99311150 P 1 1.00 .69339970 1.00000000 P 1 1.00 .40788218 1.00000000 P 1 1.00 .15632603 1.51139817 P 1 1.00 .08263368 .00004577 D 1 1.00 47.16636000 .78720200 D 1 1.00 15.00007800 1.80566812 D 1 1.00 3.96467760 .70726547 D 1 1.00 2.33216330 -.30684335 D 1 1.00 .65273451 1.00000000 D 1 1.00 .36848652 1.00000000 D 1 1.00 .15916560 1.00000000 F 1 1.00 7.9401974957 1.0000000000 F 1 1.00 3.5489998282 1.0000000000 F 1 1.00 1.3000060620 1.0000000000 F 1 1.00 0.61563942171 1.0000000000 F 1 1.00 0.29155067749 1.0000000000 G 1 1.00 1.8443341045 1.0000000000 G 1 1.00 0.51224369309 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** P 0 S 1 1.00 299.02239127 1.18280040 S 1 1.00 105.53104017 .06130569 S 1 1.00 38.45666140 -.67542636 S 1 1.00 13.18151043 1.00000000 S 1 1.00 7.67135153 1.00000000 S 1 1.00 4.03409415 1.00000000 S 1 1.00 1.69455023 1.00000000 S 1 1.00 .72764573 1.00000000 S 1 1.00 .31718400 1.00000000 S 1 1.00 .16358306 1.00000000 S 1 1.00 .08007375 1.00000000 P 1 1.00 89.31440733 -.61569414 P 1 1.00 12.45122715 1.30267720 P 1 1.00 6.18569317 .37332846 P 1 1.00 2.20221854 -.53223460 P 1 1.00 .87430756 1.00000000 P 1 1.00 .52560287 .50000186 P 1 1.00 .20942777 .49999414 P 1 1.00 .11666994 .50002289 D 1 1.00 54.52241961 .63626601 D 1 1.00 17.58552162 1.54574911 D 1 1.00 5.05626997 .48209388 D 1 1.00 2.78509427 .11242962 D 1 1.00 .86436165 1.00000000 D 1 1.00 .48264476 1.00000000 D 1 1.00 .20388351 1.00000000 F 1 1.00 9.0738102843 1.0000000000 F 1 1.00 3.5046468322 1.0000000000 F 1 1.00 1.3807901291 1.0000000000 F 1 1.00 0.75615139217 1.0000000000 F 1 1.00 0.38481386692 1.0000000000 G 1 1.00 2.5412556753 1.0000000000 G 1 1.00 0.69630924691 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** S 0 S 1 1.00 345.09162253 1.48919937 S 1 1.00 117.44227934 .17581282 S 1 1.00 42.00376580 -1.09169378 S 1 1.00 15.18206785 1.00000000 S 1 1.00 8.82172115 1.00000000 S 1 1.00 4.68599401 1.00000000 S 1 1.00 2.06400626 1.00000000 S 1 1.00 .93603209 1.00000000 S 1 1.00 .38913549 1.00000000 S 1 1.00 .19781082 1.00000000 S 1 1.00 .10004925 1.00000000 P 1 1.00 96.68392766 -.79923793 P 1 1.00 15.06750080 1.54346023 P 1 1.00 7.53375044 .43808368 P 1 1.00 2.62578939 1.00000000 P 1 1.00 1.17330564 1.00000000 P 1 1.00 .63125153 1.00000000 P 1 1.00 .32454873 1.00000000 P 1 1.00 .15192052 1.00000000 D 1 1.00 61.87847923 1.07123562 D 1 1.00 20.17096523 1.70422469 D 1 1.00 6.14786234 .55602682 D 1 1.00 3.23802524 1.00000000 D 1 1.00 1.11538470 1.00000000 D 1 1.00 .60336661 1.00000000 D 1 1.00 .24224219 1.00000000 F 1 1.00 11.302730326 1.0000000000 F 1 1.00 4.9503455707 1.0000000000 F 1 1.00 1.8154279285 1.0000000000 F 1 1.00 1.0290097097 1.0000000000 F 1 1.00 0.48920031399 1.0000000000 G 1 1.00 2.9569474559 1.0000000000 G 1 1.00 0.86383824993 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Cl 0 S 1 1.00 385.89005709 1.48825989 S 1 1.00 130.70883193 -.17009471 S 1 1.00 46.53749429 -.73044381 S 1 1.00 17.24640258 1.00000000 S 1 1.00 9.27291906 1.00000000 S 1 1.00 5.01917584 1.00000000 S 1 1.00 2.34352355 1.00000000 S 1 1.00 1.15830222 1.00000000 S 1 1.00 .56062866 1.00000000 S 1 1.00 .26445562 1.00000000 S 1 1.00 .12938235 1.00000000 P 1 1.00 97.85776348 -.75584284 P 1 1.00 17.00509146 1.59383591 P 1 1.00 10.00299497 .27403007 P 1 1.00 3.12161431 -8.01712910 P 1 1.00 1.38917704 1.00000000 P 1 1.00 .81716296 1.00000000 P 1 1.00 .36897742 1.00000000 P 1 1.00 .19050026 1.00000000 D 1 1.00 72.64014563 .69836327 D 1 1.00 23.83957402 .98150402 D 1 1.00 7.41751454 .36971355 D 1 1.00 4.09677307 1.11137938 D 1 1.00 1.37427303 1.00000000 D 1 1.00 .76852231 1.00000000 D 1 1.00 .29102728 1.00000000 F 1 1.00 13.334635630 1.0000000000 F 1 1.00 5.1060775290 1.0000000000 F 1 1.00 2.0068485693 1.0000000000 F 1 1.00 1.2815228635 1.0000000000 F 1 1.00 0.59658382256 1.0000000000 G 1 1.00 3.6953007741 1.0000000000 G 1 1.00 1.0946908098 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ar 0 S 1 1.00 581.184 1.0 S 1 1.00 165.101 1.0 S 1 1.00 60.0502 1.0 S 1 1.00 15.2676 1.0 S 1 1.00 7.87286 1.0 S 1 1.00 4.81212 1.0 S 1 1.00 2.51481 1.0 S 1 1.00 1.43151 1.0 S 1 1.00 0.683774 1.0 S 1 1.00 0.286715 1.0 S 1 1.00 0.13115 1.0 P 1 1.00 95.7281 1.0 P 1 1.00 23.7126 1.0 P 1 1.00 9.50489 1.0 P 1 1.00 3.87991 1.0 P 1 1.00 2.08975 1.0 P 1 1.00 1.12555 1.0 P 1 1.00 0.558344 1.0 P 1 1.00 0.276974 1.0 D 1 1.00 82.5392 1.0 D 1 1.00 26.276 1.0 D 1 1.00 9.40744 1.0 D 1 1.00 3.91259 1.0 D 1 1.00 1.62726 1.0 D 1 1.00 0.949905 1.0 D 1 1.00 0.347932 1.0 F 1 1.00 15.586304207 1.0000000000 F 1 1.00 6.0271769796 1.0000000000 F 1 1.00 2.3410113748 1.0000000000 F 1 1.00 1.4865380838 1.0000000000 F 1 1.00 0.70370885563 1.0000000000 G 1 1.00 4.6932752519 1.0000000000 G 1 1.00 1.3740549263 1.0000000000 ! C. Hättig; PCCP 7, 59 (2005). **** K 0 S 1 1.00 81.1062 1.0 S 1 1.00 34.0617 1.0 S 1 1.00 15.1982 1.0 S 1 1.00 6.5134 1.0 S 1 1.00 2.51865 1.0 S 1 1.00 1.33939 1.0 S 1 1.00 0.697083 1.0 S 1 1.00 0.375252 1.0 S 1 1.00 0.207004 1.0 S 1 1.00 0.12854 1.0 S 1 1.00 0.0688732 1.0 P 1 1.00 14.8293 1.0 P 1 1.00 6.39289 1.0 P 1 1.00 2.18312 1.0 P 1 1.00 1.13857 1.0 P 1 1.00 0.684013 1.0 P 1 1.00 0.293545 1.0 P 1 1.00 0.154618 1.0 P 1 1.00 0.0729032 1.0 D 1 1.00 43.4708 1.0 D 1 1.00 6.20042 1.0 D 1 1.00 2.49746 1.0 D 1 1.00 1.43492 1.0 D 1 1.00 0.526146 1.0 D 1 1.00 0.266427 1.0 D 1 1.00 0.0891913 1.0 F 1 1.00 1.60585 1.0 F 1 1.00 0.653243 1.0 F 1 1.00 0.332511 1.0 F 1 1.00 0.0977427 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ca 0 S 1 1.00 84.4903 1.0 S 1 1.00 34.3316 1.0 S 1 1.00 15.8493 1.0 S 1 1.00 6.78337 1.0 S 1 1.00 2.15768 1.0 S 1 1.00 1.17541 1.0 S 1 1.00 0.640316 1.0 S 1 1.00 0.348817 1.0 S 1 1.00 0.190021 1.0 S 1 1.00 0.0985136 1.0 S 1 1.00 0.0579322 1.0 P 1 1.00 17.1429 1.0 P 1 1.00 7.12441 1.0 P 1 1.00 2.52498 1.0 P 1 1.00 1.39947 1.0 P 1 1.00 0.81539 1.0 P 1 1.00 0.317879 1.0 P 1 1.00 0.126217 1.0 P 1 1.00 0.0593673 1.0 D 1 1.00 48.4814 1.0 D 1 1.00 17.7229 1.0 D 1 1.00 8.88056 1.0 D 1 1.00 2.15678 1.0 D 1 1.00 0.821329 1.0 D 1 1.00 0.385113 1.0 D 1 1.00 0.11487 1.0 F 1 1.00 24.6583 1.0 F 1 1.00 2.87769 1.0 F 1 1.00 1.3935 1.0 F 1 1.00 0.775054 1.0 F 1 1.00 0.357715 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sc 0 S 1 1.00 24.7599 1.0 S 1 1.00 11.2642 1.0 S 1 1.00 5.52959 1.0 S 1 1.00 2.65192 1.0 S 1 1.00 1.06441 1.0 S 1 1.00 0.572652 1.0 S 1 1.00 0.301529 1.0 S 1 1.00 0.124866 1.0 S 1 1.00 0.0730281 1.0 P 1 1.00 22.7916 1.0 P 1 1.00 6.90533 1.0 P 1 1.00 2.58068 1.0 P 1 1.00 1.5572 1.0 P 1 1.00 0.853563 1.0 P 1 1.00 0.37733 1.0 P 1 1.00 0.160677 1.0 P 1 1.00 0.0860065 1.0 P 1 1.00 0.0423217 1.0 D 1 1.00 47.3546 1.0 D 1 1.00 12.5148 1.0 D 1 1.00 3.41798 1.0 D 1 1.00 2.14115 1.0 D 1 1.00 0.902332 1.0 D 1 1.00 0.445366 1.0 D 1 1.00 0.182434 1.0 D 1 1.00 0.0805585 1.0 F 1 1.00 41.4939 1.0 F 1 1.00 13.5446 1.0 F 1 1.00 4.91932 1.0 F 1 1.00 2.09475 1.0 F 1 1.00 0.951416 1.0 F 1 1.00 0.486568 1.0 F 1 1.00 0.160285 1.0 G 1 1.00 6.9871 1.0 G 1 1.00 1.65699 1.0 G 1 1.00 0.854841 1.0 G 1 1.00 0.298085 1.0 G 1 1.00 0.174719 1.0 H 1 1.00 2.35158 1.0 H 1 1.00 0.806691 1.0 H 1 1.00 0.411402 1.0 I 1 1.00 0.517418 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ti 0 S 1 1.00 15.7753 1.0 S 1 1.00 7.41606 1.0 S 1 1.00 3.61971 1.0 S 1 1.00 1.82586 1.0 S 1 1.00 0.946922 1.0 S 1 1.00 0.502082 1.0 S 1 1.00 0.270541 1.0 S 1 1.00 0.147213 1.0 S 1 1.00 0.080369 1.0 P 1 1.00 24.3681 1.0 P 1 1.00 8.7178 1.0 P 1 1.00 2.70863 1.0 P 1 1.00 1.29395 1.0 P 1 1.00 0.838409 1.0 P 1 1.00 0.462468 1.0 P 1 1.00 0.175209 1.0 P 1 1.00 0.118614 1.0 P 1 1.00 0.0449705 1.0 D 1 1.00 53.9169 1.0 D 1 1.00 13.2883 1.0 D 1 1.00 3.79077 1.0 D 1 1.00 1.92812 1.0 D 1 1.00 1.16061 1.0 D 1 1.00 0.522219 1.0 D 1 1.00 0.227738 1.0 D 1 1.00 0.0979127 1.0 F 1 1.00 37.1608 1.0 F 1 1.00 11.0561 1.0 F 1 1.00 4.47367 1.0 F 1 1.00 1.96033 1.0 F 1 1.00 1.06135 1.0 F 1 1.00 0.462088 1.0 F 1 1.00 0.310414 1.0 G 1 1.00 7.52877 1.0 G 1 1.00 2.45346 1.0 G 1 1.00 1.27563 1.0 G 1 1.00 0.67267 1.0 G 1 1.00 0.296305 1.0 H 1 1.00 2.70381 1.0 H 1 1.00 1.30995 1.0 H 1 1.00 0.548341 1.0 I 1 1.00 1.22374 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** V 0 S 1 1.00 17.337 1.0 S 1 1.00 8.15257 1.0 S 1 1.00 3.97283 1.0 S 1 1.00 1.99735 1.0 S 1 1.00 1.03091 1.0 S 1 1.00 0.543337 1.0 S 1 1.00 0.290755 1.0 S 1 1.00 0.157036 1.0 S 1 1.00 0.085078 1.0 P 1 1.00 28.9572 1.0 P 1 1.00 9.85253 1.0 P 1 1.00 2.96514 1.0 P 1 1.00 1.0718 1.0 P 1 1.00 0.718388 1.0 P 1 1.00 0.407814 1.0 P 1 1.00 0.195298 1.0 P 1 1.00 0.0964513 1.0 P 1 1.00 0.0479131 1.0 D 1 1.00 60.7593 1.0 D 1 1.00 14.4966 1.0 D 1 1.00 4.45082 1.0 D 1 1.00 2.35469 1.0 D 1 1.00 1.21486 1.0 D 1 1.00 0.616645 1.0 D 1 1.00 0.264058 1.0 D 1 1.00 0.112419 1.0 F 1 1.00 30.9003 1.0 F 1 1.00 6.63426 1.0 F 1 1.00 3.68835 1.0 F 1 1.00 1.79441 1.0 F 1 1.00 1.10152 1.0 F 1 1.00 0.476799 1.0 F 1 1.00 0.244497 1.0 G 1 1.00 9.39174 1.0 G 1 1.00 3.13517 1.0 G 1 1.00 1.61534 1.0 G 1 1.00 0.8807 1.0 G 1 1.00 0.408973 1.0 H 1 1.00 3.95299 1.0 H 1 1.00 1.81094 1.0 H 1 1.00 0.785199 1.0 I 1 1.00 1.8625 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cr 0 S 1 1.00 21.0395 1.0 S 1 1.00 9.96293 1.0 S 1 1.00 4.8717 1.0 S 1 1.00 2.4498 1.0 S 1 1.00 1.2612 1.0 S 1 1.00 0.661526 1.0 S 1 1.00 0.351717 1.0 S 1 1.00 0.188542 1.0 S 1 1.00 0.101349 1.0 P 1 1.00 32.4169 1.0 P 1 1.00 11.6553 1.0 P 1 1.00 3.22161 1.0 P 1 1.00 1.13344 1.0 P 1 1.00 0.683033 1.0 P 1 1.00 0.340397 1.0 P 1 1.00 0.185201 1.0 P 1 1.00 0.102014 1.0 P 1 1.00 0.053929 1.0 D 1 1.00 69.9447 1.0 D 1 1.00 14.1253 1.0 D 1 1.00 5.86541 1.0 D 1 1.00 2.85292 1.0 D 1 1.00 1.21364 1.0 D 1 1.00 0.645845 1.0 D 1 1.00 0.256793 1.0 D 1 1.00 0.114377 1.0 F 1 1.00 35.291 1.0 F 1 1.00 8.61043 1.0 F 1 1.00 3.97342 1.0 F 1 1.00 1.77401 1.0 F 1 1.00 0.827395 1.0 F 1 1.00 0.506166 1.0 F 1 1.00 0.191319 1.0 G 1 1.00 11.9422 1.0 G 1 1.00 4.0264 1.0 G 1 1.00 2.31744 1.0 G 1 1.00 1.13276 1.0 G 1 1.00 0.478845 1.0 H 1 1.00 6.46954 1.0 H 1 1.00 2.5321 1.0 H 1 1.00 1.02193 1.0 I 1 1.00 2.42108 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mn 0 S 1 1.00 19.5427 1.0 S 1 1.00 9.1875 1.0 S 1 1.00 4.46837 1.0 S 1 1.00 2.23859 1.0 S 1 1.00 1.14981 1.0 S 1 1.00 0.602402 1.0 S 1 1.00 0.320186 1.0 S 1 1.00 0.171679 1.0 S 1 1.00 0.092322 1.0 P 1 1.00 35.5854 1.0 P 1 1.00 12.6094 1.0 P 1 1.00 3.68786 1.0 P 1 1.00 1.34267 1.0 P 1 1.00 0.78432 1.0 P 1 1.00 0.414502 1.0 P 1 1.00 0.217104 1.0 P 1 1.00 0.117132 1.0 P 1 1.00 0.0603976 1.0 D 1 1.00 76.699 1.0 D 1 1.00 16.1992 1.0 D 1 1.00 6.21078 1.0 D 1 1.00 3.18769 1.0 D 1 1.00 1.636 1.0 D 1 1.00 0.732108 1.0 D 1 1.00 0.362784 1.0 D 1 1.00 0.144149 1.0 F 1 1.00 39.1672 1.0 F 1 1.00 9.61223 1.0 F 1 1.00 4.62107 1.0 F 1 1.00 2.08593 1.0 F 1 1.00 0.972723 1.0 F 1 1.00 0.525391 1.0 F 1 1.00 0.21982 1.0 G 1 1.00 13.4469 1.0 G 1 1.00 4.74074 1.0 G 1 1.00 2.28737 1.0 G 1 1.00 1.17167 1.0 G 1 1.00 0.563298 1.0 H 1 1.00 7.8867 1.0 H 1 1.00 3.12402 1.0 H 1 1.00 1.34245 1.0 I 1 1.00 3.11659 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Fe 0 S 1 1.00 20.5644 1.0 S 1 1.00 9.69677 1.0 S 1 1.00 4.72898 1.0 S 1 1.00 2.3751 1.0 S 1 1.00 1.22274 1.0 S 1 1.00 0.641992 1.0 S 1 1.00 0.341923 1.0 S 1 1.00 0.183693 1.0 S 1 1.00 0.098974 1.0 P 1 1.00 36.7593 1.0 P 1 1.00 13.2369 1.0 P 1 1.00 4.07018 1.0 P 1 1.00 1.54906 1.0 P 1 1.00 0.920532 1.0 P 1 1.00 0.463597 1.0 P 1 1.00 0.242403 1.0 P 1 1.00 0.114989 1.0 P 1 1.00 0.0644612 1.0 D 1 1.00 81.3328 1.0 D 1 1.00 16.5558 1.0 D 1 1.00 6.30325 1.0 D 1 1.00 3.36002 1.0 D 1 1.00 1.66446 1.0 D 1 1.00 0.740838 1.0 D 1 1.00 0.410718 1.0 D 1 1.00 0.145416 1.0 F 1 1.00 38.7903 1.0 F 1 1.00 8.93768 1.0 F 1 1.00 4.58232 1.0 F 1 1.00 2.32446 1.0 F 1 1.00 1.08527 1.0 F 1 1.00 0.566692 1.0 F 1 1.00 0.250345 1.0 G 1 1.00 14.9243 1.0 G 1 1.00 5.33837 1.0 G 1 1.00 2.66276 1.0 G 1 1.00 1.34491 1.0 G 1 1.00 0.649254 1.0 H 1 1.00 8.32219 1.0 H 1 1.00 3.66347 1.0 H 1 1.00 1.51212 1.0 I 1 1.00 3.66885 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Co 0 S 1 1.00 28.7412 1.0 S 1 1.00 11.9603 1.0 S 1 1.00 5.09628 1.0 S 1 1.00 2.34444 1.0 S 1 1.00 1.24411 1.0 S 1 1.00 0.673315 1.0 S 1 1.00 0.369708 1.0 S 1 1.00 0.204848 1.0 S 1 1.00 0.098974 1.0 P 1 1.00 38.4945 1.0 P 1 1.00 15.0394 1.0 P 1 1.00 4.45349 1.0 P 1 1.00 1.85095 1.0 P 1 1.00 1.10882 1.0 P 1 1.00 0.51564 1.0 P 1 1.00 0.250798 1.0 P 1 1.00 0.147239 1.0 P 1 1.00 0.0725023 1.0 D 1 1.00 86.9812 1.0 D 1 1.00 17.4577 1.0 D 1 1.00 7.32694 1.0 D 1 1.00 3.77028 1.0 D 1 1.00 1.67313 1.0 D 1 1.00 0.823866 1.0 D 1 1.00 0.457556 1.0 D 1 1.00 0.162765 1.0 F 1 1.00 43.8619 1.0 F 1 1.00 10.856 1.0 F 1 1.00 5.63469 1.0 F 1 1.00 2.80123 1.0 F 1 1.00 1.38379 1.0 F 1 1.00 0.797718 1.0 F 1 1.00 0.323571 1.0 G 1 1.00 16.9779 1.0 G 1 1.00 5.99199 1.0 G 1 1.00 3.01112 1.0 G 1 1.00 1.46855 1.0 G 1 1.00 0.678115 1.0 H 1 1.00 9.48578 1.0 H 1 1.00 4.31836 1.0 H 1 1.00 1.79055 1.0 I 1 1.00 4.3585 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ni 0 S 1 1.00 29.8215 1.0 S 1 1.00 13.0157 1.0 S 1 1.00 5.51537 1.0 S 1 1.00 2.31379 1.0 S 1 1.00 1.26547 1.0 S 1 1.00 0.704639 1.0 S 1 1.00 0.397493 1.0 S 1 1.00 0.226004 1.0 S 1 1.00 0.12884 1.0 P 1 1.00 43.2679 1.0 P 1 1.00 15.1728 1.0 P 1 1.00 4.95241 1.0 P 1 1.00 2.00457 1.0 P 1 1.00 1.00113 1.0 P 1 1.00 0.48624 1.0 P 1 1.00 0.321375 1.0 P 1 1.00 0.132159 1.0 P 1 1.00 0.0814509 1.0 D 1 1.00 90.4708 1.0 D 1 1.00 17.3946 1.0 D 1 1.00 7.50088 1.0 D 1 1.00 3.88971 1.0 D 1 1.00 1.69158 1.0 D 1 1.00 0.835 1.0 D 1 1.00 0.4918 1.0 D 1 1.00 0.175522 1.0 F 1 1.00 46.4903 1.0 F 1 1.00 11.046 1.0 F 1 1.00 5.97927 1.0 F 1 1.00 3.00207 1.0 F 1 1.00 1.50304 1.0 F 1 1.00 0.80434 1.0 F 1 1.00 0.336979 1.0 G 1 1.00 18.3181 1.0 G 1 1.00 6.43446 1.0 G 1 1.00 3.23292 1.0 G 1 1.00 1.56506 1.0 G 1 1.00 0.726854 1.0 H 1 1.00 10.8755 1.0 H 1 1.00 4.99312 1.0 H 1 1.00 2.00517 1.0 I 1 1.00 4.98475 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cu 0 S 1 1.00 36.032 1.0 S 1 1.00 16.0742 1.0 S 1 1.00 6.47695 1.0 S 1 1.00 2.70866 1.0 S 1 1.00 1.47865 1.0 S 1 1.00 0.815681 1.0 S 1 1.00 0.433104 1.0 S 1 1.00 0.241467 1.0 S 1 1.00 0.13512 1.0 P 1 1.00 43.3702 1.0 P 1 1.00 17.4703 1.0 P 1 1.00 5.35438 1.0 P 1 1.00 2.90228 1.0 P 1 1.00 1.36618 1.0 P 1 1.00 0.600378 1.0 P 1 1.00 0.332775 1.0 P 1 1.00 0.176555 1.0 P 1 1.00 0.100937 1.0 D 1 1.00 99.906 1.0 D 1 1.00 18.2797 1.0 D 1 1.00 8.84118 1.0 D 1 1.00 4.57102 1.0 D 1 1.00 1.82218 1.0 D 1 1.00 0.850463 1.0 D 1 1.00 0.442339 1.0 D 1 1.00 0.142023 1.0 F 1 1.00 52.6762 1.0 F 1 1.00 12.2231 1.0 F 1 1.00 6.6171 1.0 F 1 1.00 3.46241 1.0 F 1 1.00 1.62944 1.0 F 1 1.00 0.738619 1.0 F 1 1.00 0.30478 1.0 G 1 1.00 20.3484 1.0 G 1 1.00 7.16066 1.0 G 1 1.00 3.54489 1.0 G 1 1.00 1.71055 1.0 G 1 1.00 0.76293 1.0 H 1 1.00 11.5191 1.0 H 1 1.00 5.53311 1.0 H 1 1.00 2.16569 1.0 I 1 1.00 5.55715 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Zn 0 S 1 1.00 41.4647 1.0 S 1 1.00 17.193 1.0 S 1 1.00 5.19147 1.0 S 1 1.00 2.86489 1.0 S 1 1.00 1.66658 1.0 S 1 1.00 0.896085 1.0 S 1 1.00 0.454872 1.0 S 1 1.00 0.251463 1.0 S 1 1.00 0.13257 1.0 P 1 1.00 54.3095 1.0 P 1 1.00 21.4717 1.0 P 1 1.00 10.0001 1.0 P 1 1.00 5.99625 1.0 P 1 1.00 2.46313 1.0 P 1 1.00 1.30877 1.0 P 1 1.00 0.721761 1.0 P 1 1.00 0.380712 1.0 P 1 1.00 0.211069 1.0 P 1 1.00 0.102427 1.0 D 1 1.00 121.101 1.0 D 1 1.00 24.0709 1.0 D 1 1.00 14.5988 1.0 D 1 1.00 6.04631 1.0 D 1 1.00 2.48981 1.0 D 1 1.00 1.38135 1.0 D 1 1.00 0.525135 1.0 D 1 1.00 0.203971 1.0 F 1 1.00 61.4132 1.0 F 1 1.00 14.1002 1.0 F 1 1.00 7.21554 1.0 F 1 1.00 3.55746 1.0 F 1 1.00 1.7905 1.0 F 1 1.00 0.779528 1.0 F 1 1.00 0.299128 1.0 G 1 1.00 23.9477 1.0 G 1 1.00 8.36064 1.0 G 1 1.00 4.10753 1.0 G 1 1.00 1.91242 1.0 G 1 1.00 0.863292 1.0 H 1 1.00 12.9307 1.0 H 1 1.00 5.87105 1.0 H 1 1.00 2.5415 1.0 I 1 1.00 6.25935 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ga 0 * S 1 1.00 55.38833600 1.00000000 S 1 1.00 28.66100100 1.00000000 S 1 1.00 11.18524400 1.00000000 S 1 1.00 5.08411783 1.00000000 S 1 1.00 3.53063738 1.00000000 S 1 1.00 1.57362310 1.00000000 S 1 1.00 .62019112 1.00000000 S 1 1.00 .41612648 1.00000000 S 1 1.00 .18524680 1.00000000 S 1 1.00 .07891297 1.00000000 P 1 1.00 41.35080018 1.00000000 P 1 1.00 27.56720012 1.00000000 P 1 1.00 6.35176283 1.00000000 P 1 1.00 3.43187842 1.00000000 P 1 1.00 1.72860306 1.00000000 P 1 1.00 1.20212412 1.00000000 P 1 1.00 .83599435 1.00000000 P 1 1.00 .38869020 1.00000000 P 1 1.00 .14359747 1.00000000 D 1 1.00 113.14225000 1.00000000 D 1 1.00 31.03249200 1.00000000 D 1 1.00 8.26290100 1.00000000 D 1 1.00 2.55995330 1.00000000 D 1 1.00 1.36491480 1.00000000 D 1 1.00 .82483856 1.00000000 D 1 1.00 .41745192 1.00000000 D 1 1.00 .19057345 1.00000000 F 2 1.00 76.08465924 -.40316365 9.73887532 1.00245201 F 1 1.00 2.51193572 1.00000000 F 1 1.00 1.41529035 1.00000000 F 1 1.00 .45130423 1.00000000 F 1 1.00 .23682010 1.00000000 G 1 1.00 18.32230794 1.00000000 G 1 1.00 5.93531424 1.00000000 G 1 1.00 1.70577869 1.00000000 G 1 1.00 .51916968 1.00000000 H 1 1.00 1.18156470 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Ge 0 * S 1 1.00 63.52744568 1.00000000 S 1 1.00 33.02360302 1.00000000 S 1 1.00 12.80956632 1.00000000 S 1 1.00 5.43282816 1.00000000 S 1 1.00 4.37760584 1.00000000 S 1 1.00 1.80385930 1.00000000 S 1 1.00 .71117340 1.00000000 S 1 1.00 .47811816 1.00000000 S 1 1.00 .21264463 1.00000000 S 1 1.00 .09074835 1.00000000 P 1 1.00 44.31849393 1.00000000 P 1 1.00 29.54566262 1.00000000 P 1 1.00 6.54962741 1.00000000 P 1 1.00 3.92859572 1.00000000 P 1 1.00 1.95976807 1.00000000 P 1 1.00 1.30651205 1.00000000 P 1 1.00 .43467935 1.00000000 P 1 1.00 .22498891 1.00000000 P 1 1.00 .09533224 1.00000000 D 1 1.00 129.54241354 1.00000000 D 1 1.00 35.37475754 1.00000000 D 1 1.00 9.00766598 1.00000000 D 1 1.00 2.92993319 1.00000000 D 1 1.00 1.57131878 1.00000000 D 1 1.00 .95007078 1.00000000 D 1 1.00 .47607796 1.00000000 D 1 1.00 .20880765 1.00000000 F 2 1.00 81.51939766 -.41433903 10.62837474 1.03220719 F 1 1.00 2.87988043 1.00000000 F 1 1.00 1.30952965 1.00000000 F 1 1.00 .52866445 1.00000000 F 1 1.00 .25984182 1.00000000 G 1 1.00 20.22323040 1.00000000 G 1 1.00 6.52793590 1.00000000 G 1 1.00 2.09470818 1.00000000 G 1 1.00 .56623179 1.00000000 H 1 1.00 1.39529036 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** As 0 * S 1 1.00 83.55947554 1.00000000 S 1 1.00 35.70335752 1.00000000 S 1 1.00 15.19334653 1.00000000 S 1 1.00 6.07401931 1.00000000 S 1 1.00 4.35942691 1.00000000 S 1 1.00 1.98323923 1.00000000 S 1 1.00 .65554611 1.00000000 S 1 1.00 .41698313 1.00000000 S 1 1.00 .20778284 1.00000000 S 1 1.00 .10466318 1.00000000 P 1 1.00 48.11500640 1.00000000 P 1 1.00 30.55988587 1.00000000 P 1 1.00 7.56966401 1.00000000 P 1 1.00 3.77840255 1.00000000 P 1 1.00 1.88951319 1.00000000 P 1 1.00 1.22924287 1.00000000 P 1 1.00 .45139654 1.00000000 P 1 1.00 .25108099 1.00000000 P 1 1.00 .09499559 1.00000000 D 1 1.00 108.65063000 1.00000000 D 1 1.00 39.72575200 1.00000000 D 1 1.00 9.08717750 1.00000000 D 1 1.00 3.27187200 1.00000000 D 1 1.00 1.33704600 1.00000000 D 1 1.00 .77717900 1.00000000 D 1 1.00 .50480832 1.00000000 D 1 1.00 .21076949 1.00000000 F 2 1.00 98.43681000 -.40606138 11.16915000 .99999301 F 1 1.00 2.53766240 1.00000000 F 1 1.00 1.49946210 1.00000000 F 1 1.00 .60958268 1.00000000 F 1 1.00 .29600963 1.00000000 G 1 1.00 22.83288198 1.00000000 G 1 1.00 7.52199032 1.00000000 G 1 1.00 2.51169577 1.00000000 G 1 1.00 .67087982 1.00000000 H 1 1.00 1.81356600 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Se 0 * S 1 1.00 88.95366100 1.00000000 S 1 1.00 39.13617000 1.00000000 S 1 1.00 16.88057100 1.00000000 S 1 1.00 6.76203200 1.00000000 S 1 1.00 4.79770010 1.00000000 S 1 1.00 2.07797730 1.00000000 S 1 1.00 .57258705 1.00000000 S 1 1.00 .36861789 1.00000000 S 1 1.00 .19814574 1.00000000 S 1 1.00 .10449039 1.00000000 P 1 1.00 52.36678900 1.00000000 P 1 1.00 31.90920200 1.00000000 P 1 1.00 8.43609190 1.00000000 P 1 1.00 3.83263960 1.00000000 P 1 1.00 1.70513080 1.00000000 P 1 1.00 1.00255520 1.00000000 P 1 1.00 .52296061 1.00000000 P 1 1.00 .27160705 1.00000000 P 1 1.00 .09595807 1.00000000 D 1 1.00 111.37879000 1.00000000 D 1 1.00 41.34288900 1.00000000 D 1 1.00 10.08701900 1.00000000 D 1 1.00 3.46986870 1.00000000 D 1 1.00 1.33963180 1.00000000 D 1 1.00 .76154142 1.00000000 D 1 1.00 .49294005 1.00000000 D 1 1.00 .20587338 1.00000000 F 2 1.00 98.67863700 -.40633906 12.08261000 1.00454950 F 1 1.00 2.73267160 1.00000000 F 1 1.00 1.49264610 1.00000000 F 1 1.00 .71106020 1.00000000 F 1 1.00 .33015467 1.00000000 G 1 1.00 24.83552800 1.00000000 G 1 1.00 8.05276810 1.00000000 G 1 1.00 2.95981490 1.00000000 G 1 1.00 .76283655 1.00000000 H 1 1.00 1.99370380 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Br 0 * S 1 1.00 95.83565078 1.00000000 S 1 1.00 42.83378101 1.00000000 S 1 1.00 17.75231490 1.00000000 S 1 1.00 7.67356066 1.00000000 S 1 1.00 5.18486161 1.00000000 S 1 1.00 2.33638114 1.00000000 S 1 1.00 .69883249 1.00000000 S 1 1.00 .40812678 1.00000000 S 1 1.00 .19922296 1.00000000 S 1 1.00 .09914857 1.00000000 P 1 1.00 51.71658277 1.00000000 P 1 1.00 32.32286419 1.00000000 P 1 1.00 9.09848855 1.00000000 P 1 1.00 4.11064989 1.00000000 P 1 1.00 1.84014548 1.00000000 P 1 1.00 1.16760356 1.00000000 P 1 1.00 .63639976 1.00000000 P 1 1.00 .32265619 1.00000000 P 1 1.00 .09025280 1.00000000 D 1 1.00 125.68208277 1.00000000 D 1 1.00 43.69204236 1.00000000 D 1 1.00 11.11666744 1.00000000 D 1 1.00 3.81631933 1.00000000 D 1 1.00 1.54688560 1.00000000 D 1 1.00 .86873900 1.00000000 D 1 1.00 .56452603 1.00000000 D 1 1.00 .23087582 1.00000000 F 2 1.00 103.32685318 -.53239629 13.29052387 1.28358500 F 1 1.00 3.19472597 1.00000000 F 1 1.00 1.72183930 1.00000000 F 1 1.00 .84306755 1.00000000 F 1 1.00 .39193927 1.00000000 G 1 1.00 27.21759449 1.00000000 G 1 1.00 8.75930726 1.00000000 G 1 1.00 3.46896896 1.00000000 G 1 1.00 .89030648 1.00000000 H 1 1.00 2.35538758 1.00000000 ! C. Hättig; PCCP 7, 59 (2005). **** Kr 0 S 1 1.00 82.1068 1.00000 S 1 1.00 43.4969 1.00000 S 1 1.00 22.1338 1.00000 S 1 1.00 10.9625 1.00000 S 1 1.00 4.09440 1.00000 S 1 1.00 1.65408 1.00000 S 1 1.00 0.976377 1.00000 S 1 1.00 0.548192 1.00000 S 1 1.00 0.283145 1.00000 S 1 1.00 0.175084 1.00000 P 1 1.00 68.4304 1.00000 P 1 1.00 28.2381 1.00000 P 1 1.00 11.2522 1.00000 P 1 1.00 4.26902 1.00000 P 1 1.00 2.14407 1.00000 P 1 1.00 1.35239 1.00000 P 1 1.00 0.726056 1.00000 P 1 1.00 0.380576 1.00000 P 1 1.00 0.163467 1.00000 D 1 1.00 134.471 1.00000 D 1 1.00 48.1020 1.00000 D 1 1.00 11.7666 1.00000 D 1 1.00 4.43029 1.00000 D 1 1.00 1.68056 1.00000 D 1 1.00 0.994095 1.00000 D 1 1.00 0.651717 1.00000 D 1 1.00 0.259342 1.00000 F 2 1.00 111.443 -0.620223 14.4995 1.57075 F 1 1.00 3.68851 1.00000 F 1 1.00 1.95195 1.00000 F 1 1.00 0.962979 1.00000 F 1 1.00 0.451834 1.00000 G 1 1.00 29.1944 1.00000 G 1 1.00 9.35819 1.00000 G 1 1.00 3.93241 1.00000 G 1 1.00 0.994893 1.00000 H 1 1.00 2.68783 1.00000 ! C. Hättig; PCCP 7, 59 (2005). **** Rb 0 S 1 1.00 8.48269 1.0 S 1 1.00 4.43484 1.0 S 1 1.00 2.64521 1.0 S 1 1.00 1.25839 1.0 S 1 1.00 0.479236 1.0 S 1 1.00 0.286942 1.0 S 1 1.00 0.134795 1.0 S 1 1.00 0.0664789 1.0 S 1 1.00 0.0308927 1.0 P 1 1.00 4.70773 1.0 P 1 1.00 2.6647 1.0 P 1 1.00 1.55626 1.0 P 1 1.00 0.764009 1.0 P 1 1.00 0.418616 1.0 P 1 1.00 0.222452 1.0 P 1 1.00 0.0659959 1.0 P 1 1.00 0.0449579 1.0 D 1 1.00 1.86823 1.0 D 1 1.00 1.48995 1.0 D 1 1.00 0.818977 1.0 D 1 1.00 0.321021 1.0 D 1 1.00 0.215161 1.0 D 1 1.00 0.0752639 1.0 F 1 1.00 2.90944 1.0 F 1 1.00 1.2955 1.0 F 1 1.00 0.567892 1.0 F 1 1.00 0.210596 1.0 G 1 1.00 1.31249 1.0 G 1 1.00 0.614603 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sr 0 S 1 1.00 9.00652 1.0 S 1 1.00 4.93582 1.0 S 1 1.00 2.98067 1.0 S 1 1.00 1.33439 1.0 S 1 1.00 0.610925 1.0 S 1 1.00 0.34186 1.0 S 1 1.00 0.116903 1.0 S 1 1.00 0.0580462 1.0 S 1 1.00 0.0331206 1.0 P 1 1.00 5.71484 1.0 P 1 1.00 2.65293 1.0 P 1 1.00 1.63551 1.0 P 1 1.00 0.855357 1.0 P 1 1.00 0.372479 1.0 P 1 1.00 0.231972 1.0 P 1 1.00 0.110687 1.0 P 1 1.00 0.0560077 1.0 D 1 1.00 2.33524 1.0 D 1 1.00 1.67218 1.0 D 1 1.00 0.927796 1.0 D 1 1.00 0.362053 1.0 D 1 1.00 0.176445 1.0 D 1 1.00 0.0696751 1.0 F 1 1.00 2.95989 1.0 F 1 1.00 1.65856 1.0 F 1 1.00 0.803648 1.0 F 1 1.00 0.363035 1.0 G 1 1.00 1.52408 1.0 G 1 1.00 0.619603 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Y 0 S 1 1.00 5.39448 1.0 S 1 1.00 2.73017 1.0 S 1 1.00 1.44312 1.0 S 1 1.00 0.924889 1.0 S 1 1.00 0.384097 1.0 S 1 1.00 0.200771 1.0 S 1 1.00 0.114554 1.0 S 1 1.00 0.0695694 1.0 P 1 1.00 6.18387 1.0 P 1 1.00 3.08793 1.0 P 1 1.00 1.63633 1.0 P 1 1.00 0.758175 1.0 P 1 1.00 0.376787 1.0 P 1 1.00 0.136222 1.0 P 1 1.00 0.0883581 1.0 D 1 1.00 3.36392 1.0 D 1 1.00 1.78881 1.0 D 1 1.00 0.848269 1.0 D 1 1.00 0.525423 1.0 D 1 1.00 0.24485 1.0 D 1 1.00 0.0968275 1.0 F 1 1.00 1.96729 1.0 F 1 1.00 1.081 1.0 F 1 1.00 0.40557 1.0 F 1 1.00 0.218001 1.0 F 1 1.00 0.113682 1.0 G 1 1.00 1.7227 1.0 G 1 1.00 0.818978 1.0 G 1 1.00 0.33694 1.0 G 1 1.00 0.132735 1.0 H 1 1.00 1.12307 1.0 H 1 1.00 0.582688 1.0 H 1 1.00 0.210429 1.0 I 1 1.00 0.232368 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Zr 0 S 1 1.00 5.63168 1.0 S 1 1.00 2.99725 1.0 S 1 1.00 1.81282 1.0 S 1 1.00 1.13907 1.0 S 1 1.00 0.394472 1.0 S 1 1.00 0.193833 1.0 S 1 1.00 0.114486 1.0 S 1 1.00 0.0708435 1.0 P 1 1.00 5.31188 1.0 P 1 1.00 3.75838 1.0 P 1 1.00 1.74563 1.0 P 1 1.00 0.760715 1.0 P 1 1.00 0.339118 1.0 P 1 1.00 0.158112 1.0 P 1 1.00 0.0966498 1.0 D 1 1.00 3.47769 1.0 D 1 1.00 2.1261 1.0 D 1 1.00 0.891492 1.0 D 1 1.00 0.604888 1.0 D 1 1.00 0.233864 1.0 D 1 1.00 0.115302 1.0 F 1 1.00 2.34983 1.0 F 1 1.00 1.34903 1.0 F 1 1.00 0.523821 1.0 F 1 1.00 0.245367 1.0 F 1 1.00 0.139807 1.0 G 1 1.00 1.49056 1.0 G 1 1.00 0.834871 1.0 G 1 1.00 0.351663 1.0 G 1 1.00 0.172176 1.0 H 1 1.00 1.36995 1.0 H 1 1.00 0.643813 1.0 H 1 1.00 0.294487 1.0 I 1 1.00 0.550756 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Nb 0 S 1 1.00 6.05099 1.0 S 1 1.00 3.16727 1.0 S 1 1.00 2.18077 1.0 S 1 1.00 1.10799 1.0 S 1 1.00 0.602242 1.0 S 1 1.00 0.202351 1.0 S 1 1.00 0.129511 1.0 S 1 1.00 0.0732349 1.0 P 1 1.00 6.52054 1.0 P 1 1.00 4.19379 1.0 P 1 1.00 1.80403 1.0 P 1 1.00 0.934291 1.0 P 1 1.00 0.356332 1.0 P 1 1.00 0.198501 1.0 P 1 1.00 0.0987904 1.0 D 1 1.00 3.76758 1.0 D 1 1.00 2.76193 1.0 D 1 1.00 1.23221 1.0 D 1 1.00 0.823521 1.0 D 1 1.00 0.269926 1.0 D 1 1.00 0.181032 1.0 F 1 1.00 2.6799 1.0 F 1 1.00 1.8911 1.0 F 1 1.00 0.69401 1.0 F 1 1.00 0.334922 1.0 F 1 1.00 0.1683 1.0 G 1 1.00 1.75989 1.0 G 1 1.00 0.930468 1.0 G 1 1.00 0.381974 1.0 G 1 1.00 0.216211 1.0 H 1 1.00 1.63999 1.0 H 1 1.00 0.832989 1.0 H 1 1.00 0.455243 1.0 I 1 1.00 0.830691 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Mo 0 S 1 1.00 6.44759 1.0 S 1 1.00 3.4828 1.0 S 1 1.00 2.2385 1.0 S 1 1.00 1.32947 1.0 S 1 1.00 0.639555 1.0 S 1 1.00 0.215886 1.0 S 1 1.00 0.164033 1.0 S 1 1.00 0.0697183 1.0 P 1 1.00 6.61117 1.0 P 1 1.00 4.64543 1.0 P 1 1.00 1.70075 1.0 P 1 1.00 1.26093 1.0 P 1 1.00 0.419826 1.0 P 1 1.00 0.241546 1.0 P 1 1.00 0.112272 1.0 D 1 1.00 4.39925 1.0 D 1 1.00 2.49531 1.0 D 1 1.00 1.51889 1.0 D 1 1.00 0.815331 1.0 D 1 1.00 0.345202 1.0 D 1 1.00 0.164251 1.0 F 1 1.00 3.36498 1.0 F 1 1.00 2.29578 1.0 F 1 1.00 0.967481 1.0 F 1 1.00 0.465046 1.0 F 1 1.00 0.262719 1.0 G 1 1.00 2.0533 1.0 G 1 1.00 1.06717 1.0 G 1 1.00 0.490105 1.0 G 1 1.00 0.262828 1.0 H 1 1.00 2.21358 1.0 H 1 1.00 1.18665 1.0 H 1 1.00 0.578071 1.0 I 1 1.00 1.15735 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Tc 0 S 1 1.00 7.59495 1.0 S 1 1.00 3.74838 1.0 S 1 1.00 2.23478 1.0 S 1 1.00 1.33238 1.0 S 1 1.00 0.656193 1.0 S 1 1.00 0.4238 1.0 S 1 1.00 0.183192 1.0 S 1 1.00 0.0726307 1.0 P 1 1.00 7.11227 1.0 P 1 1.00 4.7388 1.0 P 1 1.00 1.92842 1.0 P 1 1.00 1.43163 1.0 P 1 1.00 0.485153 1.0 P 1 1.00 0.253284 1.0 P 1 1.00 0.132616 1.0 D 1 1.00 4.027 1.0 D 1 1.00 2.603 1.0 D 1 1.00 1.72959 1.0 D 1 1.00 0.580013 1.0 D 1 1.00 0.445973 1.0 D 1 1.00 0.185014 1.0 F 1 1.00 4.08173 1.0 F 1 1.00 2.53343 1.0 F 1 1.00 1.14527 1.0 F 1 1.00 0.539718 1.0 F 1 1.00 0.288635 1.0 G 1 1.00 2.37938 1.0 G 1 1.00 1.35843 1.0 G 1 1.00 0.638989 1.0 G 1 1.00 0.332237 1.0 H 1 1.00 2.73544 1.0 H 1 1.00 1.60068 1.0 H 1 1.00 0.711286 1.0 I 1 1.00 1.44639 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ru 0 S 1 1.00 8.05487 1.0 S 1 1.00 4.0711 1.0 S 1 1.00 2.37099 1.0 S 1 1.00 1.38086 1.0 S 1 1.00 0.767401 1.0 S 1 1.00 0.419806 1.0 S 1 1.00 0.203212 1.0 S 1 1.00 0.115111 1.0 P 1 1.00 7.93555 1.0 P 1 1.00 4.15095 1.0 P 1 1.00 2.4729 1.0 P 1 1.00 1.59164 1.0 P 1 1.00 0.528437 1.0 P 1 1.00 0.245271 1.0 P 1 1.00 0.134903 1.0 D 1 1.00 4.19282 1.0 D 1 1.00 3.21567 1.0 D 1 1.00 1.81827 1.0 D 1 1.00 0.75682 1.0 D 1 1.00 0.426312 1.0 D 1 1.00 0.228567 1.0 F 1 1.00 3.85771 1.0 F 1 1.00 2.93803 1.0 F 1 1.00 1.20844 1.0 F 1 1.00 0.598851 1.0 F 1 1.00 0.279141 1.0 G 1 1.00 2.6845 1.0 G 1 1.00 1.50805 1.0 G 1 1.00 0.674352 1.0 G 1 1.00 0.347741 1.0 H 1 1.00 3.09365 1.0 H 1 1.00 1.9174 1.0 H 1 1.00 0.816472 1.0 I 1 1.00 1.71976 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Rh 0 S 1 1.00 9.1269 1.0 S 1 1.00 4.35618 1.0 S 1 1.00 2.54575 1.0 S 1 1.00 1.48774 1.0 S 1 1.00 0.759886 1.0 S 1 1.00 0.40996 1.0 S 1 1.00 0.20373 1.0 S 1 1.00 0.115049 1.0 P 1 1.00 8.68339 1.0 P 1 1.00 4.56936 1.0 P 1 1.00 2.58178 1.0 P 1 1.00 1.77396 1.0 P 1 1.00 0.588331 1.0 P 1 1.00 0.242136 1.0 P 1 1.00 0.144066 1.0 D 1 1.00 4.39652 1.0 D 1 1.00 3.61519 1.0 D 1 1.00 1.81 1.0 D 1 1.00 0.861476 1.0 D 1 1.00 0.451024 1.0 D 1 1.00 0.218674 1.0 F 1 1.00 4.18765 1.0 F 1 1.00 3.19437 1.0 F 1 1.00 1.34074 1.0 F 1 1.00 0.661739 1.0 F 1 1.00 0.283266 1.0 G 1 1.00 3.00086 1.0 G 1 1.00 1.64609 1.0 G 1 1.00 0.660329 1.0 G 1 1.00 0.337144 1.0 H 1 1.00 3.34152 1.0 H 1 1.00 1.86649 1.0 H 1 1.00 0.936093 1.0 I 1 1.00 2.02086 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pd 0 S 1 1.00 9.37284 1.0 S 1 1.00 4.67606 1.0 S 1 1.00 2.75674 1.0 S 1 1.00 1.62522 1.0 S 1 1.00 0.761227 1.0 S 1 1.00 0.406258 1.0 S 1 1.00 0.203536 1.0 S 1 1.00 0.114753 1.0 P 1 1.00 9.27322 1.0 P 1 1.00 5.0044 1.0 P 1 1.00 2.70234 1.0 P 1 1.00 1.98885 1.0 P 1 1.00 0.660124 1.0 P 1 1.00 0.25992 1.0 P 1 1.00 0.153852 1.0 D 1 1.00 4.98511 1.0 D 1 1.00 4.00577 1.0 D 1 1.00 1.79518 1.0 D 1 1.00 1.06486 1.0 D 1 1.00 0.481897 1.0 D 1 1.00 0.250883 1.0 F 1 1.00 4.9149 1.0 F 1 1.00 3.59811 1.0 F 1 1.00 1.63115 1.0 F 1 1.00 0.78604 1.0 F 1 1.00 0.314349 1.0 G 1 1.00 3.32174 1.0 G 1 1.00 1.87892 1.0 G 1 1.00 0.736642 1.0 G 1 1.00 0.378583 1.0 H 1 1.00 3.7807 1.0 H 1 1.00 2.2065 1.0 H 1 1.00 1.07097 1.0 I 1 1.00 2.32136 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ag 0 S 1 1.00 10.2005 1.0 S 1 1.00 5.00088 1.0 S 1 1.00 2.85947 1.0 S 1 1.00 1.63503 1.0 S 1 1.00 0.769557 1.0 S 1 1.00 0.510852 1.0 S 1 1.00 0.178629 1.0 S 1 1.00 0.0871466 1.0 P 1 1.00 10.2698 1.0 P 1 1.00 5.4965 1.0 P 1 1.00 2.8298 1.0 P 1 1.00 2.02663 1.0 P 1 1.00 0.743008 1.0 P 1 1.00 0.322629 1.0 P 1 1.00 0.163836 1.0 D 1 1.00 5.3367 1.0 D 1 1.00 4.14177 1.0 D 1 1.00 2.01809 1.0 D 1 1.00 1.05291 1.0 D 1 1.00 0.543493 1.0 D 1 1.00 0.242013 1.0 F 1 1.00 6.20092 1.0 F 1 1.00 3.82347 1.0 F 1 1.00 1.96263 1.0 F 1 1.00 0.921664 1.0 F 1 1.00 0.383711 1.0 G 1 1.00 3.63796 1.0 G 1 1.00 2.15619 1.0 G 1 1.00 0.828906 1.0 G 1 1.00 0.467603 1.0 H 1 1.00 4.54402 1.0 H 1 1.00 2.81878 1.0 H 1 1.00 1.24265 1.0 I 1 1.00 2.6484 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cd 0 S 1 1.00 11.5586 1.0 S 1 1.00 5.12114 1.0 S 1 1.00 3.12518 1.0 S 1 1.00 1.90715 1.0 S 1 1.00 0.870248 1.0 S 1 1.00 0.560983 1.0 S 1 1.00 0.248854 1.0 S 1 1.00 0.0987154 1.0 P 1 1.00 11.1606 1.0 P 1 1.00 5.11105 1.0 P 1 1.00 3.2774 1.0 P 1 1.00 1.50617 1.0 P 1 1.00 0.776575 1.0 P 1 1.00 0.251889 1.0 P 1 1.00 0.113036 1.0 D 1 1.00 5.54234 1.0 D 1 1.00 3.83551 1.0 D 1 1.00 2.5725 1.0 D 1 1.00 0.922948 1.0 D 1 1.00 0.698433 1.0 D 1 1.00 0.291581 1.0 F 1 1.00 6.58688 1.0 F 1 1.00 4.29491 1.0 F 1 1.00 2.17892 1.0 F 1 1.00 1.02731 1.0 F 1 1.00 0.467481 1.0 G 1 1.00 3.97711 1.0 G 1 1.00 2.51611 1.0 G 1 1.00 0.964625 1.0 G 1 1.00 0.610403 1.0 H 1 1.00 5.28326 1.0 H 1 1.00 3.21743 1.0 H 1 1.00 1.43752 1.0 I 1 1.00 3.037 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** In 0 S 1 1.00 16.3552 1.0 S 1 1.00 9.95544 1.0 S 1 1.00 7.27114 1.0 S 1 1.00 4.39784 1.0 S 1 1.00 1.41522 1.0 S 1 1.00 0.784761 1.0 S 1 1.00 0.405731 1.0 S 1 1.00 0.0992123 1.0 S 1 1.00 0.0720609 1.0 P 1 1.00 9.21669 1.0 P 1 1.00 7.56237 1.0 P 1 1.00 5.10321 1.0 P 1 1.00 1.51768 1.0 P 1 1.00 1.12225 1.0 P 1 1.00 0.366203 1.0 P 1 1.00 0.183379 1.0 P 1 1.00 0.10337 1.0 D 1 1.00 15.7067 1.0 D 1 1.00 8.94596 1.0 D 1 1.00 3.9565 1.0 D 1 1.00 1.72322 1.0 D 1 1.00 0.870082 1.0 D 1 1.00 0.449511 1.0 D 1 1.00 0.196624 1.0 D 1 1.00 0.10972 1.0 F 1 1.00 9.79363 1.0 F 1 1.00 4.25042 1.0 F 1 1.00 1.75402 1.0 F 1 1.00 1.01012 1.0 F 1 1.00 0.403651 1.0 F 1 1.00 0.181784 1.0 G 1 1.00 4.76429 1.0 G 1 1.00 2.20161 1.0 G 1 1.00 0.902236 1.0 G 1 1.00 0.364671 1.0 H 1 1.00 3.20077 1.0 H 1 1.00 1.62852 1.0 H 1 1.00 0.669118 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sn 0 S 1 1.00 17.5395 1.0 S 1 1.00 10.818 1.0 S 1 1.00 7.8847 1.0 S 1 1.00 4.68165 1.0 S 1 1.00 1.63716 1.0 S 1 1.00 0.924368 1.0 S 1 1.00 0.451178 1.0 S 1 1.00 0.139524 1.0 S 1 1.00 0.0960345 1.0 P 1 1.00 10.366 1.0 P 1 1.00 8.32932 1.0 P 1 1.00 5.13809 1.0 P 1 1.00 1.68163 1.0 P 1 1.00 1.26885 1.0 P 1 1.00 0.433273 1.0 P 1 1.00 0.233282 1.0 P 1 1.00 0.13921 1.0 D 1 1.00 16.7654 1.0 D 1 1.00 9.63471 1.0 D 1 1.00 4.20368 1.0 D 1 1.00 1.94048 1.0 D 1 1.00 0.926881 1.0 D 1 1.00 0.500001 1.0 D 1 1.00 0.250266 1.0 D 1 1.00 0.103303 1.0 F 1 1.00 10.7477 1.0 F 1 1.00 4.59035 1.0 F 1 1.00 1.96085 1.0 F 1 1.00 1.13827 1.0 F 1 1.00 0.477046 1.0 F 1 1.00 0.223027 1.0 G 1 1.00 5.39241 1.0 G 1 1.00 2.46013 1.0 G 1 1.00 1.0923 1.0 G 1 1.00 0.424308 1.0 H 1 1.00 3.58583 1.0 H 1 1.00 1.84542 1.0 H 1 1.00 0.769966 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Sb 0 S 1 1.00 18.6898 1.0 S 1 1.00 11.6001 1.0 S 1 1.00 8.4239 1.0 S 1 1.00 4.9911 1.0 S 1 1.00 1.92575 1.0 S 1 1.00 0.993189 1.0 S 1 1.00 0.507633 1.0 S 1 1.00 0.183335 1.0 S 1 1.00 0.110888 1.0 P 1 1.00 10.4658 1.0 P 1 1.00 8.63357 1.0 P 1 1.00 5.80054 1.0 P 1 1.00 1.93841 1.0 P 1 1.00 1.38188 1.0 P 1 1.00 0.491884 1.0 P 1 1.00 0.278173 1.0 P 1 1.00 0.163928 1.0 D 1 1.00 17.6571 1.0 D 1 1.00 10.1486 1.0 D 1 1.00 4.5723 1.0 D 1 1.00 2.17558 1.0 D 1 1.00 1.0294 1.0 D 1 1.00 0.591528 1.0 D 1 1.00 0.291495 1.0 D 1 1.00 0.126498 1.0 F 1 1.00 11.2419 1.0 F 1 1.00 4.90008 1.0 F 1 1.00 2.16128 1.0 F 1 1.00 1.25856 1.0 F 1 1.00 0.549032 1.0 F 1 1.00 0.264454 1.0 G 1 1.00 5.82178 1.0 G 1 1.00 2.7557 1.0 G 1 1.00 1.24141 1.0 G 1 1.00 0.499956 1.0 H 1 1.00 4.2006 1.0 H 1 1.00 2.15382 1.0 H 1 1.00 0.88811 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Te 0 S 1 1.00 19.5695 1.0 S 1 1.00 12.2178 1.0 S 1 1.00 8.78938 1.0 S 1 1.00 5.24585 1.0 S 1 1.00 2.50029 1.0 S 1 1.00 1.10572 1.0 S 1 1.00 0.535108 1.0 S 1 1.00 0.222392 1.0 S 1 1.00 0.127307 1.0 P 1 1.00 11.4423 1.0 P 1 1.00 9.37137 1.0 P 1 1.00 5.73933 1.0 P 1 1.00 2.29774 1.0 P 1 1.00 1.45651 1.0 P 1 1.00 0.535616 1.0 P 1 1.00 0.358965 1.0 P 1 1.00 0.19608 1.0 D 1 1.00 19.738 1.0 D 1 1.00 10.6859 1.0 D 1 1.00 4.71851 1.0 D 1 1.00 2.70353 1.0 D 1 1.00 1.17369 1.0 D 1 1.00 0.613205 1.0 D 1 1.00 0.346479 1.0 D 1 1.00 0.144392 1.0 F 1 1.00 11.6969 1.0 F 1 1.00 5.43947 1.0 F 1 1.00 2.92138 1.0 F 1 1.00 1.54884 1.0 F 1 1.00 0.661474 1.0 F 1 1.00 0.301639 1.0 G 1 1.00 7.64542 1.0 G 1 1.00 3.7079 1.0 G 1 1.00 1.63669 1.0 G 1 1.00 0.585258 1.0 H 1 1.00 5.53584 1.0 H 1 1.00 3.10074 1.0 H 1 1.00 1.12162 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** I 0 S 1 1.00 19.8451 1.0 S 1 1.00 12.5176 1.0 S 1 1.00 9.24437 1.0 S 1 1.00 5.69143 1.0 S 1 1.00 2.86381 1.0 S 1 1.00 1.24767 1.0 S 1 1.00 0.602348 1.0 S 1 1.00 0.26316 1.0 S 1 1.00 0.146387 1.0 P 1 1.00 12.1058 1.0 P 1 1.00 9.73304 1.0 P 1 1.00 6.07905 1.0 P 1 1.00 2.67545 1.0 P 1 1.00 1.44754 1.0 P 1 1.00 0.617354 1.0 P 1 1.00 0.421918 1.0 P 1 1.00 0.223919 1.0 D 1 1.00 20.5193 1.0 D 1 1.00 11.0548 1.0 D 1 1.00 5.0153 1.0 D 1 1.00 3.10325 1.0 D 1 1.00 1.28861 1.0 D 1 1.00 0.69915 1.0 D 1 1.00 0.395482 1.0 D 1 1.00 0.169156 1.0 F 1 1.00 11.8496 1.0 F 1 1.00 5.48789 1.0 F 1 1.00 3.31488 1.0 F 1 1.00 1.5873 1.0 F 1 1.00 0.747271 1.0 F 1 1.00 0.326638 1.0 G 1 1.00 8.68295 1.0 G 1 1.00 4.2218 1.0 G 1 1.00 1.90107 1.0 G 1 1.00 0.677187 1.0 H 1 1.00 5.64769 1.0 H 1 1.00 3.36501 1.0 H 1 1.00 1.27087 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Xe 0 S 1 1.00 19.9553 1.0 S 1 1.00 12.6743 1.0 S 1 1.00 9.41818 1.0 S 1 1.00 5.89636 1.0 S 1 1.00 2.99931 1.0 S 1 1.00 1.36976 1.0 S 1 1.00 0.708269 1.0 S 1 1.00 0.310676 1.0 S 1 1.00 0.164421 1.0 P 1 1.00 12.9991 1.0 P 1 1.00 10.1473 1.0 P 1 1.00 6.3543 1.0 P 1 1.00 3.14978 1.0 P 1 1.00 1.46629 1.0 P 1 1.00 0.722544 1.0 P 1 1.00 0.477627 1.0 P 1 1.00 0.246316 1.0 D 1 1.00 21.4329 1.0 D 1 1.00 11.6203 1.0 D 1 1.00 5.4377 1.0 D 1 1.00 3.50135 1.0 D 1 1.00 1.46853 1.0 D 1 1.00 0.769626 1.0 D 1 1.00 0.463909 1.0 D 1 1.00 0.193878 1.0 F 1 1.00 12.6442 1.0 F 1 1.00 5.28971 1.0 F 1 1.00 3.70712 1.0 F 1 1.00 1.50585 1.0 F 1 1.00 0.840364 1.0 F 1 1.00 0.353992 1.0 G 1 1.00 9.90913 1.0 G 1 1.00 4.73744 1.0 G 1 1.00 2.19707 1.0 G 1 1.00 0.765035 1.0 H 1 1.00 5.91526 1.0 H 1 1.00 3.49863 1.0 H 1 1.00 1.42564 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Cs 0 S 1 1.00 7.54964 1.0 S 1 1.00 3.56604 1.0 S 1 1.00 2.00297 1.0 S 1 1.00 1.07156 1.0 S 1 1.00 0.577604 1.0 S 1 1.00 0.360811 1.0 S 1 1.00 0.139103 1.0 S 1 1.00 0.0635174 1.0 S 1 1.00 0.0269394 1.0 P 1 1.00 4.38066 1.0 P 1 1.00 2.6158 1.0 P 1 1.00 1.68874 1.0 P 1 1.00 0.775708 1.0 P 1 1.00 0.413799 1.0 P 1 1.00 0.181666 1.0 P 1 1.00 0.0831212 1.0 P 1 1.00 0.0489405 1.0 D 1 1.00 2.84915 1.0 D 1 1.00 1.48699 1.0 D 1 1.00 0.730154 1.0 D 1 1.00 0.455136 1.0 D 1 1.00 0.200681 1.0 D 1 1.00 0.100253 1.0 F 1 1.00 2.2313 1.0 F 1 1.00 0.898324 1.0 F 1 1.00 0.514159 1.0 F 1 1.00 0.206696 1.0 G 1 1.00 0.870502 1.0 G 1 1.00 0.459673 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ba 0 S 1 1.00 5.6082 1.0 S 1 1.00 2.76457 1.0 S 1 1.00 1.90405 1.0 S 1 1.00 1.28671 1.0 S 1 1.00 0.434069 1.0 S 1 1.00 0.247741 1.0 S 1 1.00 0.148921 1.0 S 1 1.00 0.0878121 1.0 S 1 1.00 0.0409427 1.0 P 1 1.00 2.80114 1.0 P 1 1.00 2.01498 1.0 P 1 1.00 1.68561 1.0 P 1 1.00 0.85429 1.0 P 1 1.00 0.532627 1.0 P 1 1.00 0.225449 1.0 P 1 1.00 0.0711134 1.0 P 1 1.00 0.0385801 1.0 D 1 1.00 1.278 1.0 D 1 1.00 0.951229 1.0 D 1 1.00 0.74435 1.0 D 1 1.00 0.234899 1.0 D 1 1.00 0.155405 1.0 D 1 1.00 0.0624095 1.0 F 1 1.00 1.54151 1.0 F 1 1.00 1.314 1.0 F 1 1.00 0.643193 1.0 F 1 1.00 0.297251 1.0 G 1 1.00 0.970331 1.0 G 1 1.00 0.378449 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** La 0 S 1 1.00 4.75565 1.0 S 1 1.00 2.94398 1.0 S 1 1.00 1.7962 1.0 S 1 1.00 1.10387 1.0 S 1 1.00 0.434098 1.0 S 1 1.00 0.289197 1.0 S 1 1.00 0.0997481 1.0 S 1 1.00 0.0537339 1.0 P 1 1.00 8.19875 1.0 P 1 1.00 3.88634 1.0 P 1 1.00 2.13758 1.0 P 1 1.00 1.1431 1.0 P 1 1.00 0.639274 1.0 P 1 1.00 0.359361 1.0 P 1 1.00 0.209864 1.0 P 1 1.00 0.0804496 1.0 D 1 1.00 4.82754 1.0 D 1 1.00 1.99785 1.0 D 1 1.00 1.26155 1.0 D 1 1.00 0.6412 1.0 D 1 1.00 0.365426 1.0 D 1 1.00 0.169308 1.0 D 1 1.00 0.0746473 1.0 F 1 1.00 2.09896 1.0 F 1 1.00 0.927617 1.0 F 1 1.00 0.505033 1.0 F 1 1.00 0.281638 1.0 F 1 1.00 0.1261 1.0 G 1 1.00 0.793929 1.0 G 1 1.00 0.463632 1.0 G 1 1.00 0.257887 1.0 G 1 1.00 0.148439 1.0 H 1 1.00 0.828189 1.0 H 1 1.00 0.445076 1.0 H 1 1.00 0.246284 1.0 I 1 1.00 0.340702 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Hf 0 S 1 1.00 5.09283 1.0 S 1 1.00 3.00022 1.0 S 1 1.00 1.81953 1.0 S 1 1.00 1.22299 1.0 S 1 1.00 0.531012 1.0 S 1 1.00 0.30128 1.0 S 1 1.00 0.128077 1.0 S 1 1.00 0.0734613 1.0 P 1 1.00 8.72934 1.0 P 1 1.00 4.37514 1.0 P 1 1.00 2.59757 1.0 P 1 1.00 1.51223 1.0 P 1 1.00 0.790318 1.0 P 1 1.00 0.395545 1.0 P 1 1.00 0.205025 1.0 P 1 1.00 0.0882768 1.0 D 1 1.00 6.64791 1.0 D 1 1.00 3.82764 1.0 D 1 1.00 2.26729 1.0 D 1 1.00 1.00979 1.0 D 1 1.00 0.571513 1.0 D 1 1.00 0.241353 1.0 D 1 1.00 0.129807 1.0 F 1 1.00 3.90386 1.0 F 1 1.00 1.76835 1.0 F 1 1.00 0.822597 1.0 F 1 1.00 0.424844 1.0 F 1 1.00 0.203539 1.0 G 1 1.00 1.50195 1.0 G 1 1.00 0.874812 1.0 G 1 1.00 0.387827 1.0 G 1 1.00 0.174873 1.0 H 1 1.00 1.10724 1.0 H 1 1.00 0.54922 1.0 H 1 1.00 0.300153 1.0 I 1 1.00 0.535304 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ta 0 S 1 1.00 5.33535 1.0 S 1 1.00 3.16896 1.0 S 1 1.00 1.96602 1.0 S 1 1.00 1.34732 1.0 S 1 1.00 0.596228 1.0 S 1 1.00 0.335902 1.0 S 1 1.00 0.139227 1.0 S 1 1.00 0.0792097 1.0 P 1 1.00 9.50199 1.0 P 1 1.00 4.80583 1.0 P 1 1.00 2.89794 1.0 P 1 1.00 1.70144 1.0 P 1 1.00 0.876937 1.0 P 1 1.00 0.440178 1.0 P 1 1.00 0.234328 1.0 P 1 1.00 0.0950979 1.0 D 1 1.00 7.85394 1.0 D 1 1.00 4.49745 1.0 D 1 1.00 2.20392 1.0 D 1 1.00 1.05041 1.0 D 1 1.00 0.67999 1.0 D 1 1.00 0.211311 1.0 D 1 1.00 0.165047 1.0 F 1 1.00 5.04117 1.0 F 1 1.00 1.8032 1.0 F 1 1.00 0.885286 1.0 F 1 1.00 0.437534 1.0 F 1 1.00 0.199302 1.0 G 1 1.00 1.49733 1.0 G 1 1.00 0.816112 1.0 G 1 1.00 0.327628 1.0 G 1 1.00 0.188549 1.0 H 1 1.00 1.30828 1.0 H 1 1.00 0.659013 1.0 H 1 1.00 0.371808 1.0 I 1 1.00 0.716067 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** W 0 S 1 1.00 5.45793 1.0 S 1 1.00 3.2875 1.0 S 1 1.00 2.10191 1.0 S 1 1.00 1.46637 1.0 S 1 1.00 0.648984 1.0 S 1 1.00 0.364638 1.0 S 1 1.00 0.152834 1.0 S 1 1.00 0.0868263 1.0 P 1 1.00 9.97583 1.0 P 1 1.00 5.08629 1.0 P 1 1.00 3.12768 1.0 P 1 1.00 1.84996 1.0 P 1 1.00 0.935605 1.0 P 1 1.00 0.473237 1.0 P 1 1.00 0.264433 1.0 P 1 1.00 0.109257 1.0 D 1 1.00 8.1315 1.0 D 1 1.00 4.16853 1.0 D 1 1.00 2.34394 1.0 D 1 1.00 1.2215 1.0 D 1 1.00 0.478767 1.0 D 1 1.00 0.337244 1.0 D 1 1.00 0.144821 1.0 F 1 1.00 5.20346 1.0 F 1 1.00 1.90384 1.0 F 1 1.00 0.979024 1.0 F 1 1.00 0.4635 1.0 F 1 1.00 0.285051 1.0 G 1 1.00 1.71888 1.0 G 1 1.00 0.974118 1.0 G 1 1.00 0.524238 1.0 G 1 1.00 0.230573 1.0 H 1 1.00 1.55132 1.0 H 1 1.00 0.822457 1.0 H 1 1.00 0.439308 1.0 I 1 1.00 0.940699 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Re 0 S 1 1.00 5.35691 1.0 S 1 1.00 3.31227 1.0 S 1 1.00 2.35834 1.0 S 1 1.00 1.54135 1.0 S 1 1.00 0.690232 1.0 S 1 1.00 0.410541 1.0 S 1 1.00 0.184576 1.0 S 1 1.00 0.0916953 1.0 P 1 1.00 9.71243 1.0 P 1 1.00 5.40675 1.0 P 1 1.00 3.28536 1.0 P 1 1.00 2.07376 1.0 P 1 1.00 0.987628 1.0 P 1 1.00 0.449233 1.0 P 1 1.00 0.237804 1.0 P 1 1.00 0.107244 1.0 D 1 1.00 8.35644 1.0 D 1 1.00 4.68975 1.0 D 1 1.00 2.40568 1.0 D 1 1.00 1.37043 1.0 D 1 1.00 0.511996 1.0 D 1 1.00 0.376961 1.0 D 1 1.00 0.163323 1.0 F 1 1.00 6.21584 1.0 F 1 1.00 1.95524 1.0 F 1 1.00 1.12156 1.0 F 1 1.00 0.483428 1.0 F 1 1.00 0.276451 1.0 G 1 1.00 1.84744 1.0 G 1 1.00 0.973613 1.0 G 1 1.00 0.528545 1.0 G 1 1.00 0.250155 1.0 H 1 1.00 2.13076 1.0 H 1 1.00 1.29897 1.0 H 1 1.00 0.560234 1.0 I 1 1.00 1.1212 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Os 0 S 1 1.00 5.79093 1.0 S 1 1.00 3.62131 1.0 S 1 1.00 2.62128 1.0 S 1 1.00 1.74123 1.0 S 1 1.00 0.77521 1.0 S 1 1.00 0.456255 1.0 S 1 1.00 0.204035 1.0 S 1 1.00 0.101011 1.0 P 1 1.00 11.3494 1.0 P 1 1.00 6.32462 1.0 P 1 1.00 3.78889 1.0 P 1 1.00 2.35988 1.0 P 1 1.00 1.12162 1.0 P 1 1.00 0.51357 1.0 P 1 1.00 0.273378 1.0 P 1 1.00 0.112678 1.0 D 1 1.00 8.53277 1.0 D 1 1.00 4.5211 1.0 D 1 1.00 2.66157 1.0 D 1 1.00 1.47411 1.0 D 1 1.00 0.58246 1.0 D 1 1.00 0.401321 1.0 D 1 1.00 0.175703 1.0 F 1 1.00 5.80044 1.0 F 1 1.00 2.11769 1.0 F 1 1.00 1.26065 1.0 F 1 1.00 0.520609 1.0 F 1 1.00 0.250352 1.0 G 1 1.00 1.9899 1.0 G 1 1.00 1.07815 1.0 G 1 1.00 0.533891 1.0 G 1 1.00 0.273708 1.0 H 1 1.00 2.39033 1.0 H 1 1.00 1.51543 1.0 H 1 1.00 0.638165 1.0 I 1 1.00 1.32981 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Ir 0 S 1 1.00 6.23964 1.0 S 1 1.00 3.95644 1.0 S 1 1.00 2.93695 1.0 S 1 1.00 1.99199 1.0 S 1 1.00 0.874257 1.0 S 1 1.00 0.506272 1.0 S 1 1.00 0.225474 1.0 S 1 1.00 0.111584 1.0 P 1 1.00 13.0647 1.0 P 1 1.00 7.26397 1.0 P 1 1.00 4.25258 1.0 P 1 1.00 2.59043 1.0 P 1 1.00 1.23533 1.0 P 1 1.00 0.565115 1.0 P 1 1.00 0.293907 1.0 P 1 1.00 0.123745 1.0 D 1 1.00 9.18512 1.0 D 1 1.00 4.69451 1.0 D 1 1.00 2.81547 1.0 D 1 1.00 1.60503 1.0 D 1 1.00 0.665577 1.0 D 1 1.00 0.41887 1.0 D 1 1.00 0.185828 1.0 F 1 1.00 6.03048 1.0 F 1 1.00 2.29011 1.0 F 1 1.00 1.43693 1.0 F 1 1.00 0.604913 1.0 F 1 1.00 0.244087 1.0 G 1 1.00 2.13679 1.0 G 1 1.00 1.23994 1.0 G 1 1.00 0.558586 1.0 G 1 1.00 0.299771 1.0 H 1 1.00 2.53586 1.0 H 1 1.00 1.68297 1.0 H 1 1.00 0.701858 1.0 I 1 1.00 1.53394 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pt 0 S 1 1.00 7.00131 1.0 S 1 1.00 4.47652 1.0 S 1 1.00 3.31791 1.0 S 1 1.00 2.23854 1.0 S 1 1.00 0.959516 1.0 S 1 1.00 0.550579 1.0 S 1 1.00 0.248153 1.0 S 1 1.00 0.124488 1.0 P 1 1.00 14.9311 1.0 P 1 1.00 8.21309 1.0 P 1 1.00 4.61029 1.0 P 1 1.00 2.70335 1.0 P 1 1.00 1.30487 1.0 P 1 1.00 0.612394 1.0 P 1 1.00 0.305587 1.0 P 1 1.00 0.129994 1.0 D 1 1.00 9.93082 1.0 D 1 1.00 4.81312 1.0 D 1 1.00 2.95708 1.0 D 1 1.00 1.82479 1.0 D 1 1.00 0.725915 1.0 D 1 1.00 0.450983 1.0 D 1 1.00 0.188133 1.0 F 1 1.00 6.14386 1.0 F 1 1.00 2.55569 1.0 F 1 1.00 1.58455 1.0 F 1 1.00 0.655373 1.0 F 1 1.00 0.223852 1.0 G 1 1.00 2.27808 1.0 G 1 1.00 1.37513 1.0 G 1 1.00 0.556303 1.0 G 1 1.00 0.291566 1.0 H 1 1.00 2.6715 1.0 H 1 1.00 1.83264 1.0 H 1 1.00 0.755603 1.0 I 1 1.00 1.72862 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Au 0 S 1 1.00 7.74842 1.0 S 1 1.00 4.95736 1.0 S 1 1.00 3.67619 1.0 S 1 1.00 2.4762 1.0 S 1 1.00 1.05675 1.0 S 1 1.00 0.602601 1.0 S 1 1.00 0.263852 1.0 S 1 1.00 0.129716 1.0 P 1 1.00 16.207 1.0 P 1 1.00 8.85715 1.0 P 1 1.00 4.90775 1.0 P 1 1.00 2.86032 1.0 P 1 1.00 1.40727 1.0 P 1 1.00 0.666306 1.0 P 1 1.00 0.336666 1.0 P 1 1.00 0.138734 1.0 D 1 1.00 10.8374 1.0 D 1 1.00 5.22064 1.0 D 1 1.00 3.07998 1.0 D 1 1.00 1.84412 1.0 D 1 1.00 0.80845 1.0 D 1 1.00 0.459133 1.0 D 1 1.00 0.194695 1.0 F 1 1.00 6.26709 1.0 F 1 1.00 2.60865 1.0 F 1 1.00 1.74504 1.0 F 1 1.00 0.705834 1.0 F 1 1.00 0.242612 1.0 G 1 1.00 2.4178 1.0 G 1 1.00 1.56461 1.0 G 1 1.00 0.622652 1.0 G 1 1.00 0.345726 1.0 H 1 1.00 2.76563 1.0 H 1 1.00 1.95168 1.0 H 1 1.00 0.844593 1.0 I 1 1.00 1.95486 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Hg 0 S 1 1.00 8.69252 1.0 S 1 1.00 4.87237 1.0 S 1 1.00 3.31399 1.0 S 1 1.00 2.16127 1.0 S 1 1.00 1.09994 1.0 S 1 1.00 0.586653 1.0 S 1 1.00 0.265833 1.0 S 1 1.00 0.120653 1.0 P 1 1.00 19.577 1.0 P 1 1.00 9.58874 1.0 P 1 1.00 5.09247 1.0 P 1 1.00 2.52749 1.0 P 1 1.00 1.64739 1.0 P 1 1.00 0.597578 1.0 P 1 1.00 0.235577 1.0 P 1 1.00 0.113623 1.0 D 1 1.00 9.93423 1.0 D 1 1.00 5.35046 1.0 D 1 1.00 3.30506 1.0 D 1 1.00 1.66135 1.0 D 1 1.00 0.888469 1.0 D 1 1.00 0.449063 1.0 D 1 1.00 0.234923 1.0 F 1 1.00 7.06102 1.0 F 1 1.00 2.62899 1.0 F 1 1.00 1.9787 1.0 F 1 1.00 0.74099 1.0 F 1 1.00 0.403491 1.0 G 1 1.00 2.55728 1.0 G 1 1.00 1.74838 1.0 G 1 1.00 0.714525 1.0 G 1 1.00 0.420942 1.0 H 1 1.00 3.12283 1.0 H 1 1.00 2.24566 1.0 H 1 1.00 0.971953 1.0 I 1 1.00 2.198 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Tl 0 S 1 1.00 13.9052 1.0 S 1 1.00 8.47507 1.0 S 1 1.00 6.22686 1.0 S 1 1.00 4.01192 1.0 S 1 1.00 1.83689 1.0 S 1 1.00 0.766973 1.0 S 1 1.00 0.401476 1.0 S 1 1.00 0.157032 1.0 S 1 1.00 0.0878877 1.0 P 1 1.00 7.25622 1.0 P 1 1.00 6.0872 1.0 P 1 1.00 4.3344 1.0 P 1 1.00 1.57735 1.0 P 1 1.00 1.11454 1.0 P 1 1.00 0.400787 1.0 P 1 1.00 0.206747 1.0 P 1 1.00 0.117131 1.0 D 1 1.00 11.8274 1.0 D 1 1.00 6.69707 1.0 D 1 1.00 3.44796 1.0 D 1 1.00 1.6133 1.0 D 1 1.00 0.80265 1.0 D 1 1.00 0.384627 1.0 D 1 1.00 0.185792 1.0 D 1 1.00 0.084462 1.0 F 1 1.00 5.79181 1.0 F 1 1.00 3.35596 1.0 F 1 1.00 1.48955 1.0 F 1 1.00 0.851169 1.0 F 1 1.00 0.421763 1.0 F 1 1.00 0.156843 1.0 G 1 1.00 0.386966 1.0 G 1 1.00 2.53804 1.0 G 1 1.00 1.7866 1.0 G 1 1.00 0.590954 1.0 H 1 1.00 2.39059 1.0 H 1 1.00 1.39699 1.0 H 1 1.00 0.637027 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Pb 0 S 1 1.00 13.9193 1.0 S 1 1.00 8.73679 1.0 S 1 1.00 6.59124 1.0 S 1 1.00 4.35141 1.0 S 1 1.00 1.74333 1.0 S 1 1.00 0.844714 1.0 S 1 1.00 0.458181 1.0 S 1 1.00 0.133601 1.0 S 1 1.00 0.090881 1.0 P 1 1.00 8.10552 1.0 P 1 1.00 6.08501 1.0 P 1 1.00 4.1706 1.0 P 1 1.00 1.8858 1.0 P 1 1.00 1.14433 1.0 P 1 1.00 0.417132 1.0 P 1 1.00 0.267088 1.0 P 1 1.00 0.153916 1.0 D 1 1.00 12.3784 1.0 D 1 1.00 6.75929 1.0 D 1 1.00 3.78408 1.0 D 1 1.00 1.71243 1.0 D 1 1.00 0.937932 1.0 D 1 1.00 0.438714 1.0 D 1 1.00 0.244434 1.0 D 1 1.00 0.0987823 1.0 F 1 1.00 5.78285 1.0 F 1 1.00 4.11358 1.0 F 1 1.00 1.69091 1.0 F 1 1.00 1.07313 1.0 F 1 1.00 0.448404 1.0 F 1 1.00 0.200853 1.0 G 1 1.00 0.433706 1.0 G 1 1.00 2.8756 1.0 G 1 1.00 2.06173 1.0 G 1 1.00 0.780446 1.0 H 1 1.00 2.77853 1.0 H 1 1.00 1.65345 1.0 H 1 1.00 0.711337 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Bi 0 S 1 1.00 15.2944 1.0 S 1 1.00 9.60903 1.0 S 1 1.00 7.14078 1.0 S 1 1.00 4.58409 1.0 S 1 1.00 1.93882 1.0 S 1 1.00 0.958845 1.0 S 1 1.00 0.499597 1.0 S 1 1.00 0.168622 1.0 S 1 1.00 0.114888 1.0 P 1 1.00 8.21647 1.0 P 1 1.00 6.53102 1.0 P 1 1.00 4.22917 1.0 P 1 1.00 2.33314 1.0 P 1 1.00 1.15819 1.0 P 1 1.00 0.454411 1.0 P 1 1.00 0.340986 1.0 P 1 1.00 0.184301 1.0 D 1 1.00 12.7771 1.0 D 1 1.00 7.00228 1.0 D 1 1.00 4.02855 1.0 D 1 1.00 1.89509 1.0 D 1 1.00 1.15093 1.0 D 1 1.00 0.49762 1.0 D 1 1.00 0.298095 1.0 D 1 1.00 0.124883 1.0 F 1 1.00 6.08844 1.0 F 1 1.00 4.47681 1.0 F 1 1.00 1.91502 1.0 F 1 1.00 1.21727 1.0 F 1 1.00 0.505217 1.0 F 1 1.00 0.248776 1.0 G 1 1.00 0.473609 1.0 G 1 1.00 3.27237 1.0 G 1 1.00 2.35905 1.0 G 1 1.00 0.987865 1.0 H 1 1.00 3.10928 1.0 H 1 1.00 1.85523 1.0 H 1 1.00 0.788285 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Po 0 S 1 1.00 15.8209 1.0 S 1 1.00 10.0072 1.0 S 1 1.00 7.46491 1.0 S 1 1.00 4.85359 1.0 S 1 1.00 2.20077 1.0 S 1 1.00 1.04882 1.0 S 1 1.00 0.538192 1.0 S 1 1.00 0.19306 1.0 S 1 1.00 0.125436 1.0 P 1 1.00 8.38664 1.0 P 1 1.00 6.51654 1.0 P 1 1.00 4.35919 1.0 P 1 1.00 2.50775 1.0 P 1 1.00 1.28186 1.0 P 1 1.00 0.517783 1.0 P 1 1.00 0.396754 1.0 P 1 1.00 0.207896 1.0 D 1 1.00 12.9671 1.0 D 1 1.00 7.32036 1.0 D 1 1.00 4.39949 1.0 D 1 1.00 1.94417 1.0 D 1 1.00 1.19916 1.0 D 1 1.00 0.524026 1.0 D 1 1.00 0.324068 1.0 D 1 1.00 0.1334 1.0 F 1 1.00 6.09672 1.0 F 1 1.00 4.44962 1.0 F 1 1.00 2.09598 1.0 F 1 1.00 1.22258 1.0 F 1 1.00 0.550423 1.0 F 1 1.00 0.266551 1.0 G 1 1.00 0.496671 1.0 G 1 1.00 2.98753 1.0 G 1 1.00 1.99617 1.0 G 1 1.00 0.74016 1.0 H 1 1.00 3.22761 1.0 H 1 1.00 1.99459 1.0 H 1 1.00 0.860392 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** At 0 S 1 1.00 16.5975 1.0 S 1 1.00 10.4792 1.0 S 1 1.00 7.80745 1.0 S 1 1.00 5.02638 1.0 S 1 1.00 2.42636 1.0 S 1 1.00 1.13928 1.0 S 1 1.00 0.596594 1.0 S 1 1.00 0.234125 1.0 S 1 1.00 0.138213 1.0 P 1 1.00 8.75796 1.0 P 1 1.00 6.82328 1.0 P 1 1.00 4.61412 1.0 P 1 1.00 2.68631 1.0 P 1 1.00 1.28426 1.0 P 1 1.00 0.598513 1.0 P 1 1.00 0.42929 1.0 P 1 1.00 0.23589 1.0 D 1 1.00 13.6931 1.0 D 1 1.00 7.60971 1.0 D 1 1.00 4.50997 1.0 D 1 1.00 2.25607 1.0 D 1 1.00 1.39276 1.0 D 1 1.00 0.585763 1.0 D 1 1.00 0.382746 1.0 D 1 1.00 0.153833 1.0 F 1 1.00 6.5359 1.0 F 1 1.00 4.47341 1.0 F 1 1.00 2.50391 1.0 F 1 1.00 1.26434 1.0 F 1 1.00 0.630058 1.0 F 1 1.00 0.307059 1.0 G 1 1.00 0.555538 1.0 G 1 1.00 3.15146 1.0 G 1 1.00 2.54517 1.0 G 1 1.00 0.901377 1.0 H 1 1.00 3.66777 1.0 H 1 1.00 2.18814 1.0 H 1 1.00 0.992127 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** Rn 0 S 1 1.00 17.191 1.0 S 1 1.00 10.8818 1.0 S 1 1.00 8.20118 1.0 S 1 1.00 5.31868 1.0 S 1 1.00 2.69496 1.0 S 1 1.00 1.24523 1.0 S 1 1.00 0.655947 1.0 S 1 1.00 0.275733 1.0 S 1 1.00 0.155381 1.0 P 1 1.00 9.38475 1.0 P 1 1.00 6.72951 1.0 P 1 1.00 5.16872 1.0 P 1 1.00 2.82678 1.0 P 1 1.00 1.35475 1.0 P 1 1.00 0.652642 1.0 P 1 1.00 0.459551 1.0 P 1 1.00 0.263041 1.0 D 1 1.00 14.2388 1.0 D 1 1.00 7.90109 1.0 D 1 1.00 4.72396 1.0 D 1 1.00 2.52539 1.0 D 1 1.00 1.44725 1.0 D 1 1.00 0.642227 1.0 D 1 1.00 0.44689 1.0 D 1 1.00 0.17345 1.0 F 1 1.00 6.88057 1.0 F 1 1.00 4.64561 1.0 F 1 1.00 2.81168 1.0 F 1 1.00 1.32241 1.0 F 1 1.00 0.710226 1.0 F 1 1.00 0.350946 1.0 G 1 1.00 0.608027 1.0 G 1 1.00 3.45701 1.0 G 1 1.00 2.69059 1.0 G 1 1.00 0.961531 1.0 H 1 1.00 3.99778 1.0 H 1 1.00 2.36646 1.0 H 1 1.00 1.08234 1.0 ! C. Hättig; PCCP 7, 59 (2005). **** libint-2.3.0-beta.3/lib/basis/def2-tzvpp-j.g94000066400000000000000000003613001303576675600205200ustar00rootroot00000000000000def2-TZVPP J-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 15.6752927 0.0186886 3.6063578 0.0631670 1.2080016 0.1204609 S 1 1.00 0.4726794 0.0592485 S 1 1.00 0.2018100 0.0051272 P 2 1.00 2.0281365 1.0 0.5358730 1.0 D 1 1.00 2.2165124 0.0033116 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** He 0 S 3 1.00 50.6720580 0.0651007 12.6182260 0.2103093 3.8995171 0.3791436 S 1 1.00 1.4088465 0.2938041 S 1 1.00 0.5393970 0.0661606 P 2 1.00 4.0 1.0 1.0 1.0 D 1 1.00 4.0 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Li 0 S 7 1.00 498.3689730 0.0207908 162.9342738 0.0542177 57.3246735 0.1776783 21.6427314 0.4181150 8.7345375 0.6535245 3.7491039 0.5492618 1.7006754 0.1701425 S 1 1.00 0.8090859 -0.0097548 S 1 1.00 0.4000933 -0.0050152 S 1 1.00 0.2035793 0.0232200 S 1 1.00 0.1054201 0.0134535 S 1 1.00 0.0549139 0.0006647 P 2 1.00 10.7024696 0.0072923 3.6551543 0.0060940 P 1 1.00 1.2464013 0.0172529 P 1 1.00 0.4246282 -0.0160026 P 1 1.00 0.1446192 -0.0195111 D 2 1.00 1.1510647 -0.0014314 0.6019112 0.0038969 D 1 1.00 0.3109573 0.0024683 D 1 1.00 0.1600032 0.0036451 F 2 1.00 0.5967918 0.0010494 0.1790687 0.0006468 G 1 1.00 1.0460130 -0.0001971 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Be 0 S 7 1.00 931.3932020 0.0339736 309.1384767 0.0769224 109.7579334 0.2770466 41.5609052 0.6423826 16.7186235 1.0888458 7.1095250 0.9162473 3.1768417 0.2832563 S 1 1.00 1.4810941 -0.0784363 S 1 1.00 0.7146066 0.0169349 S 1 1.00 0.3536015 0.0938089 S 1 1.00 0.1776945 0.0544796 S 1 1.00 0.0897625 0.0056480 P 2 1.00 4.8768490 0.0006466 1.8686000 0.0169061 P 1 1.00 0.7059119 -0.0271994 P 1 1.00 0.2644480 0.0190199 P 1 1.00 0.0987920 0.0054201 D 2 1.00 1.5703852 0.0036075 0.6733684 0.0208788 D 1 1.00 0.3299827 0.0084999 D 1 1.00 0.1697927 0.0039819 F 2 1.00 2.2794515 -0.0005539 0.9215384 0.0035407 G 1 1.00 1.3893341 -0.0006334 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** B 0 S 7 1.00 1322.2016723 0.0542834 458.2370653 0.1167149 168.0023641 0.4020230 64.9577690 0.9377941 26.3871856 1.5869087 11.2108611 1.3566478 4.9554460 0.3199019 S 1 1.00 2.2652825 -0.1340611 S 1 1.00 1.0638086 0.0498171 S 1 1.00 0.5095187 0.2553537 S 1 1.00 0.2469859 0.0800208 S 1 1.00 0.1202089 0.0163658 P 2 1.00 9.3560736 -0.0130117 3.9743131 -0.0114013 P 1 1.00 1.6645147 0.0309850 P 1 1.00 0.6913035 -0.0037719 P 1 1.00 0.2863135 0.0449188 D 2 1.00 2.1120313 0.0228072 0.7780769 0.0405259 D 1 1.00 0.3277101 0.0082013 D 1 1.00 0.1449465 0.0024471 F 2 1.00 1.0582718 0.0087498 0.4010000 0.0036145 G 1 1.00 0.6514300 -0.0012389 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** C 0 S 7 1.00 1861.0916331 0.0744171 642.9939764 0.1653957 235.1105725 0.5576484 90.7028894 1.3108298 36.7794552 2.1694681 15.6046273 1.7668846 6.8907294 0.2930769 S 1 1.00 3.1478850 -0.1708702 S 1 1.00 1.4777287 0.1641553 S 1 1.00 0.7076466 0.4149941 S 1 1.00 0.3430122 0.1624366 S 1 1.00 0.1669453 0.0207675 P 2 1.00 13.5472892 -0.0206477 5.4669419 -0.0115282 P 1 1.00 2.1751721 0.0455914 P 1 1.00 0.8582194 0.0028360 P 1 1.00 0.3376720 0.0181875 D 2 1.00 5.9287253 -0.0225948 1.9809209 -0.0476827 D 1 1.00 0.8055417 -0.0365372 D 1 1.00 0.3531244 -0.0145417 F 2 1.00 1.6755626 0.0088798 0.5997536 0.0069903 G 1 1.00 1.0024600 -0.0022192 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** N 0 S 7 1.00 2542.9401785 0.0904668 1029.5472946 0.1455675 424.9053546 0.4594090 178.4573708 1.1392859 76.1362742 2.1795891 32.9338653 2.7604305 14.4155436 1.2837451 S 1 1.00 6.3718891 -0.1702642 S 1 1.00 2.8381742 0.0504472 S 1 1.00 1.2711793 0.6634588 S 1 1.00 0.5712407 0.4116559 S 1 1.00 0.2569887 0.0489167 P 2 1.00 17.8975990 -0.0330656 6.5346319 0.0041582 P 1 1.00 2.3523645 0.0525824 P 1 1.00 0.8397377 0.0017058 P 1 1.00 0.2989335 0.0122960 D 2 1.00 7.6909870 0.0035820 2.3044972 0.0180403 D 1 1.00 0.8403987 0.0194441 D 1 1.00 0.3303797 0.0002361 F 2 1.00 2.3331076 0.0067248 0.8446137 0.0054427 G 1 1.00 1.4037700 -0.0023051 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** O 0 S 7 1.00 2876.8216605 0.1443558 1004.7443032 0.2920041 369.7579954 1.0258517 142.9442404 2.2875516 57.8366425 3.6080237 24.3864983 2.3737865 10.6622662 0.0489414 S 1 1.00 4.8070437 -0.1295186 S 1 1.00 2.2210770 0.7747158 S 1 1.00 1.0447795 0.7647816 S 1 1.00 0.4968425 0.2369803 S 1 1.00 0.2371384 0.0208099 P 2 1.00 64.2613382 -0.0126659 16.3006076 -0.0378744 P 1 1.00 4.3550542 0.0638078 P 1 1.00 1.2019554 0.0169516 P 1 1.00 0.3354196 0.0065743 D 2 1.00 9.2146611 -0.0597914 2.8435251 -0.0846724 D 1 1.00 0.9955759 -0.0466066 D 1 1.00 0.3649441 -0.0096978 F 2 1.00 2.6420115 1.0 0.7345613 1.0 G 1 1.00 1.3931000 -0.0016533 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** F 0 S 7 1.00 3514.9201549 0.1805835 1231.2458815 0.3676084 454.1367336 1.2707881 175.8376258 2.8274164 71.2081775 4.3588226 30.0316883 2.7180994 13.1259023 -0.0804726 S 1 1.00 5.9126861 -0.0023370 S 1 1.00 2.7284431 1.1236274 S 1 1.00 1.2813993 0.9999042 S 1 1.00 0.6082793 0.3119579 S 1 1.00 0.2897894 0.0312295 P 2 1.00 49.3740409 -0.0346332 13.4874956 -0.0096069 P 1 1.00 3.9664900 0.0762067 P 1 1.00 1.2226629 -0.0103329 P 1 1.00 0.3830317 0.0018853 D 2 1.00 29.9719140 -0.0113316 6.7860915 -0.0467639 D 1 1.00 1.8137313 -0.0167604 D 1 1.00 0.5157840 -0.0050777 F 2 1.00 2.8301877 1.0 0.9155962 1.0 G 1 1.00 1.6097500 -0.0005411 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ne 0 S 7 1.00 4165.3443917 0.2215380 1475.2326437 0.4503030 549.2884359 1.5166656 214.3631494 3.3680211 87.3657300 5.1165136 37.0296590 3.1485977 16.2441770 -0.1945455 S 1 1.00 7.3360628 0.1247267 S 1 1.00 3.3907965 1.5785951 S 1 1.00 1.5939747 1.2555710 S 1 1.00 0.7570527 0.3695086 S 1 1.00 0.3608023 0.0368256 P 2 1.00 61.2 -0.0346332 16.7 -0.0096069 P 1 1.00 4.92 0.0762067 P 1 1.00 1.52 1.0 P 1 1.00 0.48 1.0 D 2 1.00 37.17 -0.0113316 8.41 -0.0467639 D 1 1.00 2.25 1.0 D 1 1.00 0.64 1.0 F 2 1.00 3.51 1.0 1.14 1.0 G 1 1.00 2.00 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Na 0 S 7 1.00 3754.9468758 0.3681280 1406.4560878 0.6386505 543.4611528 2.1314027 216.2389118 4.4341952 88.4180110 6.0193186 37.0700801 2.6066659 15.8976971 -0.6617046 S 1 1.00 6.9557845 1.0910786 S 1 1.00 3.0964156 2.3362969 S 1 1.00 1.3983233 0.9741825 S 1 1.00 0.6386578 0.0619929 S 1 1.00 0.2940844 -0.0076913 S 1 1.00 0.1360866 0.0263452 S 1 1.00 0.0630775 0.0027263 P 2 1.00 19.2914768 0.0091163 5.8156595 -0.0286151 P 1 1.00 1.7285804 0.0155463 P 1 1.00 0.5094901 0.0133567 P 1 1.00 0.1497524 -0.0194810 D 2 1.00 14.0911593 0.0025046 3.9826616 0.0012793 D 1 1.00 1.3285602 -0.0023986 D 1 1.00 0.4969388 -0.0006677 D 1 1.00 0.1937075 0.0049815 F 2 1.00 0.1873532 0.0012141 0.0980271 -0.0004706 G 1 1.00 0.0701600 0.0001161 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mg 0 S 7 1.00 4618.7144348 0.4062037 1715.8572368 0.7248204 660.3662172 2.4015050 262.7772421 5.0268089 107.8796646 6.8807535 45.5809298 3.0930185 19.7676678 -0.8061330 S 1 1.00 8.7738606 1.2834607 S 1 1.00 3.9730763 2.9682392 S 1 1.00 1.8294222 1.2081584 S 1 1.00 0.8535432 -0.0228789 S 1 1.00 0.4020431 0.0060268 S 1 1.00 0.1904672 0.0852479 S 1 1.00 0.0904075 0.0238626 P 2 1.00 4.2335270 -0.0089796 1.3598327 0.0169486 P 1 1.00 0.5026752 -0.0127300 P 1 1.00 0.2043109 0.0127291 P 1 1.00 0.0858908 0.0069646 D 2 1.00 15.3639340 0.0072298 3.9275269 0.0022521 D 1 1.00 1.1824901 -0.0081411 D 1 1.00 0.3985299 0.0134364 D 1 1.00 0.1398822 0.0062003 F 2 1.00 2.2586461 -0.0009518 0.4740262 0.0022316 G 1 1.00 0.8087604 -0.0004005 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Al 0 S 7 1.00 4875.9816108 0.5248525 1839.4838989 0.8958282 715.5582316 2.9427043 286.4958622 5.9976464 117.8265577 7.7609764 49.6666399 2.8641690 21.4066429 -1.0464290 S 1 1.00 9.4098725 2.2627888 S 1 1.00 4.2071557 3.6026980 S 1 1.00 1.9077330 0.8061044 S 1 1.00 0.8747225 -0.1790388 S 1 1.00 0.4042979 0.1555884 S 1 1.00 0.1877731 0.1366505 S 1 1.00 0.0873510 0.0104116 P 2 1.00 10.9820947 0.0163880 3.3106913 -0.0029350 P 1 1.00 0.9840322 -0.0059291 P 1 1.00 0.2900384 0.0303071 P 1 1.00 0.0852498 0.0068614 D 3 1.00 21.5501974 0.0114463 5.9277503 0.0082803 1.8822054 -0.0133523 D 1 1.00 0.6586442 0.0135944 D 1 1.00 0.2385982 0.0185676 F 2 1.00 0.5382976 0.0072119 0.1976728 0.0039371 G 1 1.00 0.3262000 -0.0020989 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Si 0 S 7 1.00 5826.7657660 0.5677983 2173.1214409 1.0118069 839.4966509 3.2799844 335.2659622 6.7361713 138.1170978 8.6949143 58.5516054 3.2431556 25.4744274 -1.2520738 S 1 1.00 11.3418415 2.6706099 S 1 1.00 5.1513356 4.3474757 S 1 1.00 2.3788654 0.8729007 S 1 1.00 1.1130498 -0.3244603 S 1 1.00 0.5257427 0.2956979 S 1 1.00 0.2497578 0.1946885 S 1 1.00 0.1188768 0.0318632 P 2 1.00 8.7836931 0.0242245 2.6158248 -0.0153268 P 1 1.00 0.8266040 0.0061588 P 1 1.00 0.2711487 0.0428066 P 1 1.00 0.0900870 0.0015544 D 3 1.00 10.8892767 0.0240593 2.6605925 -0.0189904 0.8067528 0.0242108 D 1 1.00 0.2859848 0.0317147 D 1 1.00 0.1074329 0.0020599 F 2 1.00 0.8103816 0.0088216 0.1988529 0.0020248 G 1 1.00 0.4014900 -0.0016684 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** P 0 S 7 1.00 7402.6405628 0.6312551 2444.3806296 1.0410015 1031.0485275 3.5177235 387.5215861 7.8577024 159.3342518 9.3323916 72.5438912 3.5808385 29.2976155 -1.1039880 S 1 1.00 13.1685047 2.8706692 S 1 1.00 6.4235268 4.9937953 S 1 1.00 3.1479365 1.2003750 S 1 1.00 1.4941282 -0.4895877 S 1 1.00 0.6745215 0.3794973 S 1 1.00 0.3252877 0.3625040 S 1 1.00 0.1527285 0.0512179 P 2 1.00 10.6100703 0.0333958 3.3972489 -0.0239301 P 1 1.00 1.0821336 0.0194214 P 1 1.00 0.3436265 0.0184052 P 1 1.00 0.1090044 0.0008768 D 3 1.00 5.5575593 0.0066400 2.6033240 -0.0123559 1.2378589 0.0087029 D 1 1.00 0.5939646 0.0072180 D 1 1.00 0.2858732 -0.0025575 F 2 1.00 1.0262041 0.0104661 0.2959414 0.0038742 G 1 1.00 0.5510844 -0.0032181 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** S 0 S 7 1.00 7399.0303145 0.7227933 2710.1675859 1.3706745 1034.3279062 4.3217500 410.4645411 8.7624644 168.9762502 10.5289909 71.9687889 3.0836598 31.6172683 -1.5821203 S 1 1.00 14.2796836 4.4920092 S 1 1.00 6.6060948 5.6247567 S 1 1.00 3.1181477 0.2331133 S 1 1.00 1.4954039 -0.4527401 S 1 1.00 0.7254779 0.6731617 S 1 1.00 0.3544216 0.4015653 S 1 1.00 0.1735525 0.0610369 P 2 1.00 12.6998799 0.0457971 4.4295784 -0.0394968 P 1 1.00 1.5232889 0.0357338 P 1 1.00 0.5194667 -0.0040859 P 1 1.00 0.1766547 -0.0036880 D 3 1.00 16.8546461 0.0263236 5.0810461 -0.0190773 1.5102323 0.0213668 D 1 1.00 0.4451331 0.0219369 D 1 1.00 0.1308362 0.0016925 F 2 1.00 1.0809860 1.0 0.4161474 1.0 G 1 1.00 0.6707100 -0.0044361 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cl 0 S 7 1.00 8044.2766240 0.8306605 2924.5123954 1.6146203 1110.8168739 5.0051398 439.9050761 9.9863273 181.1987287 11.3443970 77.4148302 2.6726629 34.1977273 -1.6043227 S 1 1.00 15.5648397 5.7539291 S 1 1.00 7.2707873 6.0638907 S 1 1.00 3.4711900 -0.3199326 S 1 1.00 1.6860808 -0.3947320 S 1 1.00 0.8293125 0.9334036 S 1 1.00 0.4110124 0.4864175 S 1 1.00 0.2042190 0.0781778 P 2 1.00 12.2564993 0.0563086 4.8922575 -0.0563007 P 1 1.00 1.9265460 0.0469222 P 1 1.00 0.7525989 -0.0071758 P 1 1.00 0.2932189 -0.0162325 D 3 1.00 28.4370504 -0.0265404 7.2772298 0.0134848 2.3111621 -0.0136452 D 1 1.00 0.8580943 -0.0131608 D 1 1.00 0.3376227 -0.0045372 F 2 1.00 1.2035685 1.0 0.4700000 1.0 G 1 1.00 0.7521100 -0.0026699 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ar 0 S 7 1.00 9188.5309157 0.8877141 3279.0428273 1.8231585 1227.6297914 5.6127323 481.1823792 11.2156190 196.9697695 12.2962961 83.9606192 2.3552090 37.1435409 -1.5769042 S 1 1.00 16.9892190 7.1038677 S 1 1.00 8.0003093 6.4548370 S 1 1.00 3.8606959 -0.9952810 S 1 1.00 1.8996439 -0.1889378 S 1 1.00 0.9480149 1.2108212 S 1 1.00 0.4771798 0.5527940 S 1 1.00 0.2408781 0.0788216 P 2 1.00 14.10 0.0563086 5.63 -0.0563007 P 1 1.00 2.22 1.0 P 1 1.00 0.87 1.0 P 1 1.00 0.34 1.0 D 3 1.00 32.70 -0.0265404 8.37 0.0134848 2.66 -0.0136452 D 1 1.00 0.99 1.0 D 1 1.00 0.39 1.0 F 2 1.00 1.38 1.0 0.54 1.0 G 1 1.00 0.87 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** K 0 S 12 1.00 15600.4998000 0.6051572 6840.8316412 0.5813049 3055.5125810 2.2844173 1389.0430931 4.7624289 642.1465666 9.1248263 301.6119674 12.2016392 143.7961476 7.5846370 69.5181492 -0.9813327 34.0447209 0.1827059 16.8706410 8.6437278 8.4499772 5.8265076 4.2728448 -1.6665361 S 1 1.00 2.1786969 0.0049863 S 1 1.00 1.1188238 1.5636047 S 1 1.00 0.5779194 0.6232905 S 1 1.00 0.2998881 0.0075801 S 1 1.00 0.1561261 0.0132062 S 1 1.00 0.0814421 0.0115103 S 1 1.00 0.0425117 0.0015798 P 2 1.00 35.0867756 -0.0129960 8.2256301 0.0042675 P 1 1.00 1.9013059 -0.0148988 P 1 1.00 0.4358032 0.0356020 P 1 1.00 0.0996141 -0.0146255 D 2 1.00 4.3574288 0.0014449 1.4555147 -0.0021214 D 1 1.00 0.4793580 -0.0045251 D 1 1.00 0.1565521 0.0065329 D 1 1.00 0.0509859 0.0004860 F 3 1.00 2.2961175 -0.0019497 0.6766476 -0.0019950 0.1981564 0.0021994 G 1 1.00 0.2814606 -0.0007654 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ca 0 S 12 1.00 17917.6370280 0.6831653 8061.4596925 0.3918308 3601.3424667 2.6391299 1620.0122645 4.3734240 778.4284854 9.5722795 357.7554238 13.1715185 172.7026048 8.9978572 84.9193850 -0.4545484 41.0281476 -0.4987409 20.1494249 9.2079374 10.2489427 7.2301219 5.0555149 -1.9039492 S 1 1.00 2.6223894 -0.1384725 S 1 1.00 1.3458864 2.1173709 S 1 1.00 0.6963381 0.6153236 S 1 1.00 0.3565069 -0.0138892 S 1 1.00 0.1853829 0.0025927 S 1 1.00 0.0975465 0.0548225 S 1 1.00 0.0508517 0.0078906 P 2 1.00 12.5452782 -0.0060069 3.5025409 -0.0066064 P 1 1.00 1.0011018 0.0257326 P 1 1.00 0.2902721 -0.0017144 P 1 1.00 0.0845726 0.0173409 D 2 1.00 9.5006987 0.0012657 3.0210015 0.0029405 D 1 1.00 0.9763668 -0.0070814 D 1 1.00 0.3186918 0.0032026 D 1 1.00 0.1043687 0.0052962 F 3 1.00 2.4531931 -0.0083306 0.7229365 -0.0006437 0.2117121 0.0021253 G 1 1.00 0.9854875 -0.0019534 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sc 0 S 12 1.00 98612.7465040 0.2881537 7210.3125501 3.0971477 4075.8639445 -3.0468547 2501.5115273 7.8667177 846.2830005 10.7908312 497.8135157 6.5247306 298.0167777 11.8190682 162.6523616 5.8011585 59.6033884 -1.9154412 35.0608157 2.5873650 20.6240087 8.5944447 12.1317695 6.9837735 S 1 1.00 4.4902120 -2.2231724 S 1 1.00 2.4506794 1.0865928 S 1 1.00 1.4817371 1.7596148 S 1 1.00 0.8376001 0.8693169 S 1 1.00 0.1765263 0.0611055 S 1 1.00 0.0997872 0.0229913 S 1 1.00 0.0606353 0.0108648 P 1 1.00 10.8099871 -0.0162612 P 1 1.00 3.2058514 0.0095104 P 1 1.00 0.9739254 0.0216819 P 1 1.00 0.3002684 0.0008927 P 1 1.00 0.0930355 0.0237489 D 1 1.00 15.0102726 0.0001270 D 1 1.00 4.2489449 0.0007224 D 1 1.00 1.2496854 0.0012863 D 1 1.00 0.3763665 0.0004464 D 1 1.00 0.1142632 -0.0000425 F 2 1.00 3.3095160 -0.0030594 1.7054297 -0.0127954 F 1 1.00 0.8769316 0.0067473 G 1 1.00 5.4407205 0.0317423 G 1 1.00 1.7246112 0.0352184 G 1 1.00 0.5581653 0.0120819 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ti 0 S 12 1.00 19204.6235570 0.9150506 8781.0703955 0.4699773 4148.7833952 3.0298523 1906.8876382 5.4371020 908.9650422 11.0298634 431.5745483 14.8132612 211.1642070 10.3626783 102.2548133 -0.5837071 50.7017530 -0.6326340 25.0892871 11.5043968 12.7562921 8.4908452 6.3986226 -3.0065313 S 1 1.00 3.2036391 0.4229386 S 1 1.00 1.6645345 2.7911389 S 1 1.00 0.8426907 0.7010768 S 1 1.00 0.4321995 0.0393570 S 1 1.00 0.2216023 0.0613957 S 1 1.00 0.1143336 0.0464437 S 1 1.00 0.0588697 0.0053964 P 1 1.00 16.7078840 -0.0072975 P 1 1.00 4.4154511 -0.0061159 P 1 1.00 1.2395226 0.0288908 P 1 1.00 0.3614638 -0.0035596 P 1 1.00 0.1067894 0.0242905 D 1 1.00 10.7607651 0.0008272 D 1 1.00 3.6392680 -0.0053072 D 1 1.00 1.3695124 -0.0115937 D 1 1.00 0.5931772 -0.0046652 D 1 1.00 0.2569230 0.0075375 F 2 1.00 3.1724794 -0.0155587 1.1137039 -0.0010250 F 1 1.00 0.3885240 0.0064951 G 1 1.00 6.9650158 -0.0719791 G 1 1.00 2.1773896 -0.0829719 G 1 1.00 0.6876369 -0.0250650 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** V 0 S 12 1.00 11942.0842430 2.3430425 2430.7110193 8.8888994 841.0764301 14.7776882 494.7508273 7.1901959 291.0298903 13.5563769 171.1940483 2.2742542 59.2366916 -2.0798226 34.8451117 7.1058855 20.4971240 11.0294860 12.0571314 4.4034789 7.0924300 -2.8965426 4.1720176 -0.6430604 S 1 1.00 2.4541279 2.6822253 S 1 1.00 1.4436046 1.6657641 S 1 1.00 0.8491792 0.5747589 S 1 1.00 0.2938336 0.0898967 S 1 1.00 0.1728433 0.0335229 S 1 1.00 0.1016725 0.0338678 S 1 1.00 0.0598074 0.0024470 P 1 1.00 16.7130979 -0.0067910 P 1 1.00 4.7454037 -0.0065330 P 1 1.00 1.3889998 0.0295173 P 1 1.00 0.4142440 -0.0035054 P 1 1.00 0.1243234 0.0236494 D 1 1.00 7.7143225 0.0046868 D 1 1.00 3.1170731 0.0011054 D 1 1.00 1.2767950 -0.0036313 D 1 1.00 0.5273386 0.0020859 D 1 1.00 0.2184050 0.0056681 F 2 1.00 3.1309344 -0.0188627 1.0419780 0.0031524 F 1 1.00 0.3559044 0.0055024 G 1 1.00 8.7130110 0.0338121 G 1 1.00 2.7493872 0.0411332 G 1 1.00 0.8775089 0.0133622 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cr 0 S 12 1.00 22068.3284240 1.2311186 10310.8895880 -0.1803545 5874.1996884 3.0996748 3056.7316460 3.3857089 1578.4919380 8.9414617 809.3861699 12.2195628 438.3568734 15.0612186 220.5886040 9.9023470 115.7826755 -2.5664082 50.5886272 2.0386762 26.0501639 15.6667257 13.2120964 5.6715887 S 1 1.00 7.0565191 -4.1324257 S 1 1.00 3.2438287 2.5134865 S 1 1.00 1.6625711 2.9303082 S 1 1.00 0.7341156 0.4812524 S 1 1.00 0.3736963 0.0398902 S 1 1.00 0.1924875 0.0948590 S 1 1.00 0.0837506 0.0209393 P 1 1.00 19.1759031 -0.0162825 P 1 1.00 4.7052443 0.0058134 P 1 1.00 1.2925721 0.0328032 P 1 1.00 0.3825208 -0.0085505 P 1 1.00 0.1161954 0.0104898 D 1 1.00 31.2759498 -0.0008406 D 1 1.00 7.1528914 -0.0242658 D 1 1.00 1.8136115 -0.0434567 D 1 1.00 0.4919052 -0.0034061 D 1 1.00 0.1365942 0.0036109 F 2 1.00 2.8679160 -0.0195047 0.5851052 0.0115724 F 1 1.00 0.1339202 0.0014336 G 1 1.00 12.4142739 0.0193619 G 1 1.00 4.4448953 0.0312836 G 1 1.00 1.6427198 0.0145788 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mn 0 S 12 1.00 17733.2246460 2.0292530 3609.4490442 7.9031521 1299.6563311 12.7657954 749.4399737 10.3339893 440.8470310 14.0664479 254.2121170 8.7966524 89.7307132 -2.0086132 52.7827710 2.3261543 31.6727660 13.1659295 17.9040623 10.1098077 10.7434900 -2.4278177 6.3196998 -2.1609521 S 1 1.00 3.7921915 2.0643421 S 1 1.00 2.2307008 3.3646654 S 1 1.00 1.2609763 1.1171104 S 1 1.00 0.7417507 0.2966517 S 1 1.00 0.2670826 0.0932427 S 1 1.00 0.1540118 0.0256140 S 1 1.00 0.0905952 0.0345786 P 1 1.00 2.7199275 -0.0169210 P 1 1.00 1.1743733 0.0478257 P 1 1.00 0.5068762 -0.0275246 P 1 1.00 0.2187287 0.0104273 P 1 1.00 0.0943798 0.0149334 D 1 1.00 11.5225001 -0.0037389 D 1 1.00 3.7793049 0.0204126 D 1 1.00 1.2528632 -0.0153393 D 1 1.00 0.4180182 0.0027280 D 1 1.00 0.1397732 0.0059124 F 2 1.00 6.9646522 -0.0024120 2.4170922 -0.0049219 F 1 1.00 0.8415789 0.0029075 G 1 1.00 5.9366152 0.0015904 G 1 1.00 1.4312160 -0.0012821 G 1 1.00 0.3465192 0.0000505 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Fe 0 S 12 1.00 22231.1675350 1.5463792 10088.6252560 0.5616730 4961.4420234 4.8306560 2333.9778892 7.2162778 1195.0581566 13.7667481 605.7548994 17.3953035 312.9849847 13.5974545 146.2270422 -0.1052884 73.1574429 -1.5186939 37.1905224 16.4954218 18.7270618 11.2685887 9.8648356 -5.1127291 S 1 1.00 4.9921254 1.3183030 S 1 1.00 2.5312760 4.6550254 S 1 1.00 1.2321766 1.3101855 S 1 1.00 0.6265715 0.1513152 S 1 1.00 0.3212932 0.0845107 S 1 1.00 0.1627967 0.0694777 S 1 1.00 0.0808724 0.0157801 P 1 1.00 19.0489263 -0.0062879 P 1 1.00 5.1364325 -0.0049488 P 1 1.00 1.3971534 0.0270354 P 1 1.00 0.3820476 -0.0123603 P 1 1.00 0.1046543 0.0199595 D 1 1.00 13.4494385 -0.0256685 D 1 1.00 4.6650265 -0.0262829 D 1 1.00 1.5953692 -0.0486537 D 1 1.00 0.5410331 -0.0025964 D 1 1.00 0.1829694 0.0085806 F 2 1.00 4.4300720 -0.0066965 0.6208564 0.0038112 F 1 1.00 0.0884909 -0.0000953 G 1 1.00 11.9744409 -0.0555001 G 1 1.00 3.6312678 -0.0560530 G 1 1.00 1.0943052 -0.0150572 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Co 0 S 12 1.00 22984.7412470 1.8791745 11624.1099270 -0.1009719 5640.3127898 5.4867635 2645.0376429 6.3829372 1371.0418944 15.3176605 651.5910470 19.3841517 339.5908122 13.7760601 160.5957974 0.4301535 80.4014754 -2.4807282 42.1316835 17.1669735 21.1733240 12.7549558 10.6983797 -5.3364495 S 1 1.00 5.3718887 1.8124877 S 1 1.00 2.7108298 4.9363750 S 1 1.00 1.3406445 1.4812423 S 1 1.00 0.6844781 0.3053361 S 1 1.00 0.3500673 0.1431234 S 1 1.00 0.1771067 0.0358756 S 1 1.00 0.0899548 0.0006055 P 1 1.00 2.4895098 -0.0477884 P 1 1.00 1.1178371 0.0779946 P 1 1.00 0.5057605 -0.0161107 P 1 1.00 0.2298817 -0.0180766 P 1 1.00 0.1046479 0.0010136 D 1 1.00 39.1009947 0.0120719 D 1 1.00 13.4136581 -0.0618794 D 1 1.00 4.5931057 -0.1016032 D 1 1.00 1.5710363 -0.0720917 D 1 1.00 0.5371633 0.0069216 F 2 1.00 6.3589028 -0.0139407 1.8418252 -0.0015213 F 1 1.00 0.5359683 0.0085099 G 1 1.00 18.1954609 0.0650677 G 1 1.00 6.0833764 0.0994221 G 1 1.00 2.0211729 0.0493786 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ni 0 S 12 1.00 22563.9787840 2.3471633 4592.7085051 9.4929055 1589.1724040 16.2456582 934.8072702 11.2020312 549.8866141 16.9261542 323.4627051 10.1481287 111.9248052 -2.8026798 65.8381188 4.5460584 38.7283041 16.3485067 22.7813547 10.6984945 13.4007965 -3.9670080 7.8828213 -1.7808478 S 1 1.00 4.6369536 3.6269036 S 1 1.00 2.7276197 4.3527387 S 1 1.00 1.6044821 1.1235414 S 1 1.00 0.9438130 0.6940712 S 1 1.00 0.5551841 -0.1256659 S 1 1.00 0.3265789 0.2262361 S 1 1.00 0.1130031 0.0396414 P 1 1.00 3.1875428 -0.0135476 P 1 1.00 1.2896458 0.0487879 P 1 1.00 0.5289442 -0.0368103 P 1 1.00 0.2187477 0.0141467 P 1 1.00 0.0907155 0.0114606 D 1 1.00 9.7032658 0.0023627 D 1 1.00 3.9764688 0.0179281 D 1 1.00 1.6295856 -0.0173793 D 1 1.00 0.6723272 0.0048241 D 1 1.00 0.2785147 0.0118576 F 2 1.00 2.2394071 -0.0066692 0.6523378 0.0083570 F 1 1.00 0.1910373 0.0000690 G 1 1.00 15.9627506 0.0567298 G 1 1.00 5.1321451 0.0600436 G 1 1.00 1.6619205 0.0201898 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cu 0 S 12 1.00 22760.1575320 2.0757355 7272.8802874 5.0748858 2725.0817134 12.1893535 1480.3337422 10.7340332 870.7845298 16.9779033 533.0245964 14.5404854 313.5438715 8.6537292 112.8979167 -4.1810761 66.4105374 8.1507841 39.0650209 16.8724469 22.9794234 9.7250596 13.5173075 -5.7359384 S 1 1.00 4.3193796 4.8879037 S 1 1.00 2.5408114 3.6509306 S 1 1.00 1.5552814 0.9780872 S 1 1.00 0.9148714 0.6622433 S 1 1.00 0.3294183 0.1696094 S 1 1.00 0.1139855 0.0204929 S 1 1.00 0.0670503 -0.0018056 P 1 1.00 10.4327236 0.0125183 P 1 1.00 4.0251086 -0.0626251 P 1 1.00 1.5534382 0.0553108 P 1 1.00 0.5996423 0.0049618 P 1 1.00 0.2314823 -0.0265968 D 2 1.00 19.6140080 -0.0211366 7.2975860 0.0263009 D 1 1.00 2.7500946 -0.0031456 D 1 1.00 1.0444408 -0.0146906 D 1 1.00 0.3976934 0.0008400 F 1 1.00 5.8169042 -0.0043051 F 1 1.00 0.7156542 0.0031524 F 1 1.00 0.0892019 -0.0001229 G 1 1.00 15.3794722 0.0065104 G 1 1.00 4.2631148 0.0047914 G 1 1.00 1.1926492 -0.0006660 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zn 0 S 12 1.00 30551.9544690 2.1427401 6218.5939138 8.8047088 2151.7624792 16.0008682 1265.7425993 11.2584053 744.5544493 19.5302706 437.9731932 13.5622422 257.6312829 3.0481957 151.5478092 -2.5872090 52.4386854 17.8287839 30.8462846 14.3096651 10.6734543 -5.5459298 6.2785024 4.7543194 S 1 1.00 3.6932366 4.7018703 S 1 1.00 2.1724920 3.0337446 S 1 1.00 1.2779365 0.4322469 S 1 1.00 0.7517273 0.3677663 S 1 1.00 0.2601132 0.1189962 S 1 1.00 0.1530078 0.0319696 S 1 1.00 0.0900046 0.0110124 P 1 1.00 3.2312922 -0.0273613 P 1 1.00 1.3537231 0.0327360 P 1 1.00 0.5635201 -0.0173812 P 1 1.00 0.2336862 0.0156617 P 1 1.00 0.0967846 0.0066581 D 1 1.00 15.2191565 -0.0039712 D 1 1.00 5.1494048 0.0267318 D 1 1.00 1.7418300 -0.0226252 D 1 1.00 0.5890930 0.0091283 D 1 1.00 0.1992225 0.0094735 F 2 1.00 6.3320732 0.0043183 2.2893036 -0.0028012 F 1 1.00 0.8347658 0.0013646 G 1 1.00 13.7400089 0.0011933 G 1 1.00 3.3877103 0.0005860 G 1 1.00 0.8352674 -0.0004519 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ga 0 S 12 1.00 22118.8686370 3.6312148 11563.1894470 -1.1372003 6066.9073717 8.7100393 3064.1629886 7.9912451 1582.3294729 20.7576561 785.5319670 22.0229881 420.5746558 15.8971216 218.3678189 -1.8721945 107.8151898 -0.1109626 51.4202463 24.3297099 27.1061684 10.8281431 13.4767963 -7.2300603 S 1 1.00 6.6121251 5.6014149 S 1 1.00 3.3168950 6.9420357 S 1 1.00 1.5368355 1.3608401 S 1 1.00 0.8029702 0.1002162 S 1 1.00 0.3746460 0.2175493 S 1 1.00 0.1924527 0.0867454 S 1 1.00 0.0894794 0.0132891 P 2 1.00 6.4816513 1.0 1.9990599 1.0 P 1 1.00 0.6508461 0.0110696 P 1 1.00 0.2192172 0.0461054 P 1 1.00 0.0746963 0.0015543 D 3 1.00 23.3115125 -0.0026250 6.5778878 0.0200621 1.8734606 -0.0169174 D 1 1.00 0.5365944 0.0187423 D 1 1.00 0.1539803 0.0052865 F 2 1.00 2.0365377 -0.0012599 0.5063106 0.0032855 F 1 1.00 0.1257500 0.0008062 G 1 1.00 0.9825567 -0.0007256 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ge 0 S 12 1.00 28796.4428680 2.8646544 14646.9616880 -0.4061824 7471.7899835 7.2992336 3895.3057027 7.0744512 2011.5304056 18.8178893 1021.2184280 22.5492061 530.7010175 21.3994917 255.3655914 1.6377927 131.8672763 -3.2635898 62.5282421 21.6195717 33.3202533 17.5304788 16.2383651 -7.4182512 S 1 1.00 7.8587116 3.4606933 S 1 1.00 4.2116039 8.7192549 S 1 1.00 2.0601257 2.3311726 S 1 1.00 1.0018843 -0.0201682 S 1 1.00 0.4972238 0.3303515 S 1 1.00 0.2356806 0.1861312 S 1 1.00 0.1116319 0.0254341 P 2 1.00 7.6822072 1.0 2.4152641 1.0 P 1 1.00 0.7834626 0.0166683 P 1 1.00 0.2590749 0.0404441 P 1 1.00 0.0862290 0.0021630 D 3 1.00 6.0738920 -0.0201057 1.9956548 0.0227678 0.7038653 -0.0238263 D 1 1.00 0.2596990 -0.0153831 D 1 1.00 0.0973145 -0.0006119 F 2 1.00 2.4274828 -0.0023660 0.7006729 0.0061731 F 1 1.00 0.2019000 0.0012003 G 1 1.00 0.8994605 -0.0024009 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** As 0 S 12 1.00 26349.9022630 3.0537145 9117.6127284 5.5690714 3154.8831200 22.1466660 1091.6549976 35.2107294 642.1499806 6.7189378 377.7352721 16.8044997 222.1972126 -7.5350959 76.8848444 13.2913279 45.2263778 23.1205976 26.6037509 3.5902044 15.6492648 -7.8992726 9.2054496 3.3276883 S 1 1.00 5.4149702 8.1289430 S 1 1.00 3.1852765 4.6135976 S 1 1.00 1.8736920 0.5288351 S 1 1.00 0.6483363 0.1749183 S 1 1.00 0.3813743 0.3997195 S 1 1.00 0.2243378 0.1053646 S 1 1.00 0.1319634 0.0371426 P 2 1.00 7.2637315 0.0100015 2.4151705 -0.0279590 P 1 1.00 0.8192826 0.0291851 P 1 1.00 0.2813347 0.0246331 P 1 1.00 0.0970052 0.0001270 D 3 1.00 22.8613405 -0.0028615 7.4219103 0.0114491 2.4809102 -0.0120303 D 1 1.00 0.8443001 0.0114339 D 1 1.00 0.2890752 -0.0069375 F 2 1.00 2.8008427 -0.0029300 0.9558538 0.0064388 F 1 1.00 0.3262074 0.0025260 G 1 1.00 0.8920726 -0.0029234 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Se 0 S 12 1.00 182587.1093200 0.7871683 20799.6860920 2.8434576 10963.6341210 4.8057763 3793.6448116 18.7809406 1539.6773146 26.6954015 836.2676977 20.3863962 491.9221613 15.1527499 176.2716372 -3.8835832 100.1266273 5.9543421 58.8980144 26.3213790 33.4555214 11.6714825 19.0063819 -8.6271219 S 1 1.00 7.0518801 8.2612206 S 1 1.00 4.1481646 7.5205447 S 1 1.00 2.3920173 0.9466243 S 1 1.00 0.8443241 0.0226109 S 1 1.00 0.4966612 0.6347290 S 1 1.00 0.2821158 0.2060473 S 1 1.00 0.1602725 0.0603877 P 2 1.00 8.7516826 0.0107828 2.8944407 -0.0295335 P 1 1.00 0.9766426 0.0340864 P 1 1.00 0.3335879 0.0121968 P 1 1.00 0.1144109 0.0021419 D 3 1.00 7.8807486 -0.0168739 2.6611416 0.0192822 0.9250344 -0.0220267 D 1 1.00 0.3273259 -0.0087679 D 1 1.00 0.1165229 -0.0001791 F 2 1.00 3.0536409 -0.0031967 0.8481417 0.0110377 F 1 1.00 0.2355400 0.0016419 G 1 1.00 0.9616190 -0.0038648 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Br 0 S 12 1.00 181929.6907400 0.9703820 21782.5062350 3.1341819 7843.2391724 11.0443801 2608.0271777 24.6916778 1564.9696465 12.3123948 920.5703545 24.6284398 552.3963380 16.2668646 191.1405907 -3.1865943 108.0484426 5.1797612 64.8354183 25.8419691 38.1384803 15.5771030 22.4343995 -9.1953776 S 1 1.00 13.1967052 -1.3048405 S 1 1.00 7.9187991 8.5738870 S 1 1.00 4.6581170 9.2928352 S 1 1.00 2.6331523 0.5617368 S 1 1.00 0.5577180 0.8600521 S 1 1.00 0.3152683 0.2596004 S 1 1.00 0.1854519 0.0721463 P 2 1.00 8.4481854 0.0134690 3.0812881 -0.0389777 P 1 1.00 1.1536778 0.0500453 P 1 1.00 0.4389478 -0.0087970 P 1 1.00 0.1679158 0.0062473 D 3 1.00 8.7933629 -0.0194411 3.5598266 0.0201204 1.4866514 -0.0158267 D 1 1.00 0.6328484 -0.0103896 D 1 1.00 0.2711415 -0.0137988 F 2 1.00 3.4681858 -0.0029576 0.8708007 0.0124094 F 1 1.00 0.2186427 0.0004936 G 1 1.00 1.1078575 -0.0027251 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Kr 0 S 12 1.00 25124.7655573 5.4122684 5113.9351604 23.8184381 3008.1970688 -8.4029924 1769.5276379 45.6087554 612.2932660 36.4135060 360.1724993 -9.8041476 211.8661701 2.6373869 124.6271554 -0.1448996 73.3100894 27.9730114 43.1235808 18.4639348 25.3668115 -8.3616758 14.9216534 -3.2585745 S 1 1.00 8.7774429 9.6168737 S 1 1.00 5.1632016 10.6493759 S 1 1.00 3.0371773 0.1799607 S 1 1.00 1.0509263 0.0519737 S 1 1.00 0.6181920 1.0828540 S 1 1.00 0.3636423 0.2804390 S 1 1.00 0.2139072 0.1074628 P 2 1.00 9.72 0.0134690 3.54 -0.0389777 P 1 1.00 1.33 1.0 P 1 1.00 0.50 1.0 P 1 1.00 0.19 1.0 D 3 1.00 10.11 -0.0194411 4.09 0.0201204 1.71 -0.0158267 D 1 1.00 0.73 1.0 D 1 1.00 0.31 1.0 F 2 1.00 3.99 -0.0029576 1.00 0.0124094 F 1 1.00 0.25 1.0 G 1 1.00 1.27 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rb 0 S 4 1.00 14.8277116 0.0608401 8.7221830 -0.4741652 5.1306958 1.5852121 3.0180562 -1.8427056 S 1 1.00 1.7753272 -0.7055656 S 1 1.00 1.0443101 1.0825966 S 1 1.00 0.6143000 0.9039138 S 1 1.00 0.3613529 0.2340875 S 1 1.00 0.0735504 0.0190446 S 1 1.00 0.0432649 -0.0010159 S 1 1.00 0.0254499 0.0007439 P 2 1.00 3.0726016 0.0090140 1.1369353 -0.0358530 P 1 1.00 0.4569368 0.0387502 P 1 1.00 0.1936542 0.0104052 P 1 1.00 0.0835914 -0.0155420 D 2 1.00 1.3411819 0.0009034 0.4379095 -0.0071483 D 1 1.00 0.1567271 0.0054534 D 1 1.00 0.0595258 0.0020127 D 1 1.00 0.0230791 -0.0000857 F 3 1.00 0.8445587 -0.0026174 0.3153454 -0.0002409 0.1184513 0.0017392 G 1 1.00 0.1808175 -0.0005805 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sr 0 S 4 1.00 31.8879343 0.0098846 9.4301300 -0.4292237 5.6307588 1.8718426 3.3787864 -2.2401775 S 1 1.00 1.9875213 -1.0459798 S 1 1.00 1.1926297 1.5872570 S 1 1.00 0.6877236 1.0628047 S 1 1.00 0.4045433 0.1207048 S 1 1.00 0.1399804 -0.0014185 S 1 1.00 0.0823414 0.0523519 S 1 1.00 0.0416009 0.0055320 P 2 1.00 1.2481443 -0.0208349 0.6134265 0.0441633 P 1 1.00 0.2972469 -0.0117882 P 1 1.00 0.1428327 0.0034458 P 1 1.00 0.0684432 0.0121751 D 2 1.00 6.8818940 -0.0017912 2.2949967 0.0041742 D 1 1.00 0.7554207 -0.0072096 D 1 1.00 0.2467349 0.0030798 D 1 1.00 0.0803815 0.0033670 F 3 1.00 1.1408701 -0.0079217 0.3641675 0.0018987 0.1173184 0.0014617 G 1 1.00 0.5831166 -0.0019680 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Y 0 S 4 1.00 18.4228114 0.0772748 10.8369476 -0.6623447 6.3746749 2.2907103 3.7498086 -2.6367675 S 1 1.00 2.2278274 -1.2630679 S 1 1.00 1.3104867 2.1090354 S 1 1.00 0.7632421 1.0378195 S 1 1.00 0.4489659 0.0761421 S 1 1.00 0.1569050 0.0391803 S 1 1.00 0.0922971 0.0750974 S 1 1.00 0.0537548 0.0067681 P 1 1.00 1.9203007 -0.0189987 P 1 1.00 0.7990992 0.0569819 P 1 1.00 0.3478309 -0.0332631 P 1 1.00 0.1557017 0.0293924 P 1 1.00 0.0703636 0.0078524 D 1 1.00 5.7534743 -0.0019703 D 1 1.00 1.5794103 0.0085600 D 1 1.00 0.5341157 0.0058071 D 1 1.00 0.2098183 -0.0109252 D 1 1.00 0.0871171 -0.0012422 F 2 1.00 1.4562045 -0.0211924 0.4296594 0.0072121 F 1 1.00 0.1278076 0.0057355 G 1 1.00 1.2949792 -0.0069217 G 1 1.00 0.3816201 -0.0034052 G 1 1.00 0.1117575 -0.0001238 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Zr 0 S 4 1.00 31.9496472 0.0195674 11.3910710 -0.5829896 6.7006298 2.5436590 3.9415468 -3.3335860 S 1 1.00 2.2841235 -1.1025801 S 1 1.00 1.3981576 2.4449632 S 1 1.00 0.8224456 0.9442535 S 1 1.00 0.4580096 0.2849803 S 1 1.00 0.1716120 0.0927324 S 1 1.00 0.0984717 0.0408062 S 1 1.00 0.0579245 0.0061353 P 1 1.00 4.1403511 0.0046965 P 1 1.00 1.8165899 -0.0261014 P 1 1.00 0.7885726 0.0484164 P 1 1.00 0.3401489 -0.0181762 P 1 1.00 0.1464135 0.0222905 D 1 1.00 2.3340737 0.0057914 D 1 1.00 1.0436609 -0.0117083 D 1 1.00 0.4601097 -0.0029746 D 1 1.00 0.2011495 -0.0048693 D 1 1.00 0.0876937 0.0011630 F 2 1.00 1.3813732 -0.0193482 0.4572625 0.0096168 F 1 1.00 0.1536990 0.0035806 G 1 1.00 1.7041213 0.0409467 G 1 1.00 0.6942669 0.0321446 G 1 1.00 0.2810797 0.0088093 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nb 0 S 4 1.00 23.6097510 0.0912480 12.9971517 -0.8368562 7.6453831 2.7528925 4.2087782 -3.5380896 S 1 1.00 2.5422363 -1.1550316 S 1 1.00 1.5561536 2.3966300 S 1 1.00 0.9153844 1.2961509 S 1 1.00 0.4653603 0.4380934 S 1 1.00 0.2045671 0.1218763 S 1 1.00 0.1112405 0.0160331 S 1 1.00 0.0687820 0.0028044 P 1 1.00 5.9462204 0.0130780 P 1 1.00 2.0624858 -0.0372894 P 1 1.00 0.7053392 0.0384440 P 1 1.00 0.2391997 0.0099773 P 1 1.00 0.0808938 0.0003522 D 1 1.00 2.7449282 0.0046132 D 1 1.00 1.1660024 -0.0368833 D 1 1.00 0.4883430 -0.0006567 D 1 1.00 0.2028178 -0.0019691 D 1 1.00 0.0840000 -0.0001161 F 2 1.00 1.3761326 -0.0164750 0.6115734 0.0087170 F 1 1.00 0.2755593 0.0013529 G 1 1.00 1.8119518 0.0174156 G 1 1.00 0.6678930 0.0089653 G 1 1.00 0.2446494 0.0024517 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Mo 0 S 4 1.00 22.6901662 0.1949917 13.6509970 -1.4097522 8.3560478 3.9693529 4.9153221 -3.9889833 S 1 1.00 3.0020634 -1.8916027 S 1 1.00 1.7008034 2.8537224 S 1 1.00 1.0004726 1.3330890 S 1 1.00 0.5585539 0.5294105 S 1 1.00 0.2467601 0.1825446 S 1 1.00 0.1197869 0.0350951 S 1 1.00 0.0704629 0.0030547 P 1 1.00 1.7973997 -0.0280976 P 1 1.00 0.8392010 0.0586922 P 1 1.00 0.3863176 -0.0142975 P 1 1.00 0.1763512 0.0101649 P 1 1.00 0.0802794 0.0001163 D 1 1.00 2.5392437 0.0080985 D 1 1.00 1.1855659 -0.0103385 D 1 1.00 0.5457631 -0.0056162 D 1 1.00 0.2491370 -0.0102279 D 1 1.00 0.1134133 -0.0016306 F 2 1.00 1.7005722 -0.0210507 0.7055475 0.0101358 F 1 1.00 0.2986974 0.0029125 G 1 1.00 2.0378148 0.0090181 G 1 1.00 0.7511470 0.0014579 G 1 1.00 0.2751454 0.0008835 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tc 0 S 4 1.00 24.8047177 0.1969662 14.8842890 -1.3943496 8.7554639 4.4802534 5.2537931 -4.9671050 S 1 1.00 3.0753955 -1.8426465 S 1 1.00 1.7821012 3.4225978 S 1 1.00 1.0482948 1.2785008 S 1 1.00 0.5837533 0.6932854 S 1 1.00 0.2253937 0.1894790 S 1 1.00 0.1255127 0.0020034 S 1 1.00 0.0738310 0.0098414 P 1 1.00 7.6664708 0.0114058 P 1 1.00 2.6591660 -0.0353321 P 1 1.00 0.9093949 0.0508359 P 1 1.00 0.3084006 -0.0059814 P 1 1.00 0.1042965 0.0023174 D 1 1.00 5.6542827 -0.0077142 D 1 1.00 2.3987947 0.0119366 D 1 1.00 1.0009673 0.0293466 D 1 1.00 0.4136089 0.0093865 D 1 1.00 0.1703531 0.0019693 F 2 1.00 1.5866517 -0.0186055 0.6286164 0.0125267 F 1 1.00 0.2618564 -0.0001327 G 1 1.00 2.2280694 0.0331682 G 1 1.00 0.8126598 0.0129781 G 1 1.00 0.2951546 0.0029686 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ru 0 S 4 1.00 26.6762856 0.2165048 15.6919322 -1.6924857 9.5102427 5.1491315 5.5942603 -5.8321471 S 1 1.00 3.2101693 -1.6589959 S 1 1.00 1.8788006 3.7136026 S 1 1.00 1.1051768 1.5250798 S 1 1.00 0.5884287 0.7380653 S 1 1.00 0.2485272 0.1692541 S 1 1.00 0.1323232 0.0214899 S 1 1.00 0.0778372 0.0047811 P 1 1.00 8.7134989 0.0113560 P 1 1.00 2.8784139 -0.0343923 P 1 1.00 0.9374995 0.0488087 P 1 1.00 0.3027920 -0.0027843 P 1 1.00 0.0975236 -0.0016201 D 1 1.00 2.2115508 0.0078913 D 1 1.00 1.0869127 -0.0041759 D 1 1.00 0.5266832 0.0029830 D 1 1.00 0.2530812 -0.0066125 D 1 1.00 0.1212725 -0.0003084 F 2 1.00 1.7397365 -0.0181947 0.7482841 0.0122301 F 1 1.00 0.3542304 -0.0007698 G 1 1.00 2.5071456 0.0729714 G 1 1.00 0.9241443 0.0347206 G 1 1.00 0.3385144 0.0042387 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rh 0 S 4 1.00 29.3101190 0.2308387 17.2412460 -1.6855742 10.1419091 5.4619560 5.9658287 -6.5704893 S 1 1.00 3.3723789 -1.5692224 S 1 1.00 1.9837523 4.1042386 S 1 1.00 1.1496062 1.6157725 S 1 1.00 0.6728683 0.7715724 S 1 1.00 0.3958049 0.1915225 S 1 1.00 0.2282225 0.1354333 S 1 1.00 0.0907871 0.0031274 P 1 1.00 4.4734721 -0.0001018 P 1 1.00 2.1985809 -0.0346250 P 1 1.00 1.0653622 0.0806528 P 1 1.00 0.5119266 -0.0171196 P 1 1.00 0.2453071 -0.0152897 D 1 1.00 6.5749622 0.0235711 D 1 1.00 2.8104159 -0.0567584 D 1 1.00 1.2629928 -0.0593122 D 1 1.00 0.5856334 0.0099826 D 1 1.00 0.2744598 0.0050638 F 2 1.00 1.7971363 -0.0240558 0.7726280 0.0164170 F 1 1.00 0.3300935 0.0041275 G 1 1.00 7.0667397 0.0081334 G 1 1.00 2.4807901 0.0572796 G 1 1.00 0.8654422 0.0167799 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pd 0 S 4 1.00 51.0211803 0.0538811 17.6543867 -1.3608599 10.3849330 5.9322863 6.2315704 -7.8659686 S 1 1.00 3.6656295 -1.3215872 S 1 1.00 2.1995933 4.1735311 S 1 1.00 1.2683839 2.2689133 S 1 1.00 0.7461081 0.6712480 S 1 1.00 0.4477087 0.3367069 S 1 1.00 0.2581689 0.0896295 S 1 1.00 0.1518640 0.0380638 P 1 1.00 5.6999676 0.0141426 P 1 1.00 2.5155374 -0.0569343 P 1 1.00 1.1229524 0.0732647 P 1 1.00 0.5047808 -0.0021359 P 1 1.00 0.2274325 -0.0233875 D 1 1.00 3.8006002 0.0012299 D 1 1.00 1.5882692 -0.0485992 D 1 1.00 0.6550157 -0.0041355 D 1 1.00 0.2680210 0.0031650 D 1 1.00 0.1093843 -0.0006315 F 2 1.00 2.0106185 -0.0150205 0.8268460 0.0105330 F 1 1.00 0.3451253 0.0027275 G 1 1.00 7.5375072 0.0047006 G 1 1.00 2.7664349 0.0340131 G 1 1.00 1.0133462 0.0097463 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ag 0 S 4 1.00 33.0003921 0.2038586 19.4119948 -1.6877257 11.0829946 6.6111686 6.5194084 -9.3277547 S 1 1.00 3.7221609 -0.4582552 S 1 1.00 2.2558505 4.4241274 S 1 1.00 1.3269709 2.3916529 S 1 1.00 0.7982463 0.7922029 S 1 1.00 0.3973142 0.3672976 S 1 1.00 0.1459674 0.0505674 S 1 1.00 0.0619668 0.0003115 P 1 1.00 8.6302966 0.0181446 P 1 1.00 2.6201449 -0.0579345 P 1 1.00 0.8433914 0.0710520 P 1 1.00 0.2816572 -0.0287439 P 1 1.00 0.0952523 -0.0047699 D 1 1.00 7.2207512 -0.0100289 D 1 1.00 3.2511233 0.0337244 D 1 1.00 1.4866000 -0.0143934 D 1 1.00 0.6861688 -0.0134013 D 1 1.00 0.3177130 0.0001632 F 2 1.00 4.3005188 -0.0015244 1.6452068 -0.0021536 F 1 1.00 0.6333305 0.0034774 G 1 1.00 4.3915496 0.0028464 G 1 1.00 2.0620255 0.0033503 G 1 1.00 0.9729182 -0.0008695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cd 0 S 4 1.00 51.9694461 0.0883266 20.2189912 -1.7697622 11.8935239 7.5473655 7.1368136 -10.1983309 S 1 1.00 4.0343163 -1.0927616 S 1 1.00 2.4208270 5.3174660 S 1 1.00 1.4240158 2.6936134 S 1 1.00 0.7450006 0.8771888 S 1 1.00 0.2949185 0.1850001 S 1 1.00 0.1704979 0.0405807 S 1 1.00 0.1002929 0.0268722 P 1 1.00 1.8931176 -0.0250445 P 1 1.00 0.8838914 0.0320446 P 1 1.00 0.4068903 -0.0152044 P 1 1.00 0.1857425 0.0150557 P 1 1.00 0.0845546 0.0034040 D 1 1.00 8.6400749 -0.0050684 D 1 1.00 3.0268264 0.0281445 D 1 1.00 1.0897690 -0.0279352 D 1 1.00 0.3989943 0.0110911 D 1 1.00 0.1469111 0.0058711 F 2 1.00 3.2884486 0.0037392 1.3487599 -0.0029125 F 1 1.00 0.5670248 0.0011575 G 1 1.00 5.9447998 0.0006741 G 1 1.00 2.0610067 0.0012980 G 1 1.00 0.7189977 -0.0009113 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** In 0 S 4 1.00 49.9211080 0.1736250 29.3653568 -0.8112730 11.7138181 6.3143059 6.8904810 -12.3674999 S 1 1.00 4.0937562 1.8377240 S 1 1.00 2.4080918 5.2955492 S 1 1.00 1.4815213 2.5377656 S 1 1.00 0.7966937 0.7816533 S 1 1.00 0.2883217 0.2330778 S 1 1.00 0.1696010 0.0610977 S 1 1.00 0.0856835 0.0154366 P 2 1.00 3.7832538 1.0 1.3534047 1.0 P 1 1.00 0.5058912 0.0168893 P 1 1.00 0.1943310 0.0376631 P 1 1.00 0.0753446 0.0026298 D 3 1.00 9.5381158 -0.0036902 3.3034566 0.0200371 1.1799064 -0.0213596 D 1 1.00 0.4294894 0.0160099 D 1 1.00 0.1573383 0.0057634 F 2 1.00 1.1653200 -0.0017274 0.3487082 0.0022936 F 1 1.00 0.1039500 0.0005247 G 1 1.00 0.6332593 -0.0007994 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sn 0 S 4 1.00 31.2387916 -0.4647563 19.1218880 0.7746856 11.2481691 4.9426802 6.8852289 -13.7382140 S 1 1.00 4.1524054 4.5680214 S 1 1.00 2.2894704 5.7429605 S 1 1.00 1.3467473 2.0193063 S 1 1.00 0.5371532 0.3276598 S 1 1.00 0.2741191 0.2086801 S 1 1.00 0.1612465 0.0989278 S 1 1.00 0.0782836 0.0102271 P 2 1.00 4.2249132 1.0 1.5867453 1.0 P 1 1.00 0.5870916 0.0256092 P 1 1.00 0.2153060 0.0322861 P 1 1.00 0.0787283 0.0016698 D 3 1.00 3.1923180 -0.0186449 1.3067780 0.0245523 0.5384098 -0.0179147 D 1 1.00 0.2227010 -0.0124363 D 1 1.00 0.0922357 -0.0007457 F 2 1.00 1.4966252 -0.0014873 0.6167066 0.0017655 F 1 1.00 0.2536500 0.0025646 G 1 1.00 0.5747157 -0.0024205 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sb 0 S 4 1.00 57.7143676 0.2216592 33.9496271 -0.9373366 13.1424655 7.5699431 7.7308618 -15.5941282 S 1 1.00 4.6853613 2.9492367 S 1 1.00 2.7560948 6.8939008 S 1 1.00 1.6703571 2.8356894 S 1 1.00 0.8567648 0.2973843 S 1 1.00 0.3459747 0.4399703 S 1 1.00 0.1941107 0.1407647 S 1 1.00 0.1141828 0.0306082 P 2 1.00 4.8928790 0.0161202 1.7252227 -0.0430711 P 1 1.00 0.6206252 0.0346402 P 1 1.00 0.2260065 0.0211668 P 1 1.00 0.0826410 0.0018079 D 3 1.00 3.1261744 0.0079150 1.3258246 -0.0129211 0.5750726 0.0118939 D 1 1.00 0.2528859 -0.0085159 D 1 1.00 0.1117206 -0.0016314 F 2 1.00 1.8404045 0.0032631 0.9629380 -0.0072133 F 1 1.00 0.5029600 0.0087065 G 1 1.00 0.7040401 -0.0033090 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Te 0 S 4 1.00 45.8923171 0.2824062 25.9421266 -2.6481348 15.2600740 10.3488865 8.9765139 -15.0383635 S 1 1.00 5.2803021 -1.1878378 S 1 1.00 3.1684917 9.4677160 S 1 1.00 1.8638186 2.9347566 S 1 1.00 1.1184008 0.2761735 S 1 1.00 0.3869899 0.6025633 S 1 1.00 0.2276411 0.1700390 S 1 1.00 0.1339065 0.0616018 P 2 1.00 5.5689637 0.0192092 2.0332966 -0.0471192 P 1 1.00 0.7319547 0.0394711 P 1 1.00 0.2612903 0.0128218 P 1 1.00 0.0930153 0.0011498 D 3 1.00 4.1438402 0.0169742 1.6316912 -0.0193454 0.6537365 0.0174281 D 1 1.00 0.2646969 0.0186739 D 1 1.00 0.1075556 0.0018136 F 2 1.00 1.7885159 -0.0030102 0.7768242 0.0046119 F 1 1.00 0.3367900 0.0038150 G 1 1.00 0.7345132 -0.0041990 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** I 0 S 4 1.00 129.9537471 0.0331547 25.6994960 -2.2540948 15.6359930 10.9929981 9.2032587 -17.9755829 S 1 1.00 5.4136814 1.3660383 S 1 1.00 3.1529885 10.6040521 S 1 1.00 1.8546991 1.8140037 S 1 1.00 0.6481820 0.2070696 S 1 1.00 0.3812835 0.7208308 S 1 1.00 0.2220638 0.1550170 S 1 1.00 0.1306257 0.0479420 P 2 1.00 6.3414007 0.0175949 2.2502515 -0.0450366 P 1 1.00 0.7853950 0.0437747 P 1 1.00 0.2714491 0.0026449 P 1 1.00 0.0935145 -0.0009715 D 3 1.00 14.1399698 0.0037566 5.2162306 -0.0186363 1.9554103 0.0143662 D 1 1.00 0.7402137 -0.0132379 D 1 1.00 0.2811242 -0.0194808 F 2 1.00 1.8878261 -0.0038611 0.7736294 0.0075270 F 1 1.00 0.3166600 0.0033025 G 1 1.00 0.9097867 -0.0028599 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Xe 0 S 4 1.00 50.8073424 0.5191416 29.8866712 -3.6511464 17.5803943 12.5652412 10.3414081 -17.1144379 S 1 1.00 6.0831811 -2.8948770 S 1 1.00 3.5783417 13.6089205 S 1 1.00 2.1049068 1.7498122 S 1 1.00 0.7283414 0.2203818 S 1 1.00 0.4284361 0.8932188 S 1 1.00 0.2520212 0.2312029 S 1 1.00 0.1482478 0.0509501 P 2 1.00 7.17 0.0175949 2.54 -0.0450366 P 1 1.00 0.89 1.0 P 1 1.00 0.31 1.0 P 1 1.00 0.11 1.0 D 3 1.00 15.98 0.0037566 5.89 -0.0186363 2.21 0.0143662 D 1 1.00 0.84 1.0 D 1 1.00 0.32 1.0 F 2 1.00 2.13 -0.0038611 0.87 0.0075270 F 1 1.00 0.36 1.0 G 1 1.00 1.03 1.0 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Cs 0 S 4 1.00 16.5325652 -0.0169720 9.7250381 0.1460652 5.7344868 -0.6702244 3.3315825 1.7636965 S 1 1.00 1.9992444 -1.6178066 S 1 1.00 1.1528537 -0.9975717 S 1 1.00 0.6849307 1.2318250 S 1 1.00 0.4029004 0.6410558 S 1 1.00 0.2297292 0.1327203 S 1 1.00 0.0489643 0.0092818 S 1 1.00 0.0274712 -0.0006899 P 2 1.00 2.5056618 0.0117986 0.8678690 -0.0355306 P 1 1.00 0.2966131 0.0475536 P 1 1.00 0.1005740 -0.0065267 P 1 1.00 0.0340126 -0.0019562 D 2 1.00 1.1521088 0.0016446 0.4611706 -0.0096583 D 1 1.00 0.1881060 0.0032943 D 1 1.00 0.0776108 0.0025833 D 1 1.00 0.0321450 0.0001444 F 3 1.00 0.6157554 -0.0045421 0.2296413 0.0003306 0.0867322 0.0007464 G 1 1.00 0.2855416 -0.0009947 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ba 0 S 4 1.00 17.6467454 -0.2043885 10.8570096 0.9988078 6.5148441 -2.6422189 3.8322611 4.5348196 S 1 1.00 2.2995820 -3.5333857 S 1 1.00 1.2999136 -0.7745134 S 1 1.00 0.7800246 1.2728578 S 1 1.00 0.4588380 0.9855216 S 1 1.00 0.0933926 0.0219396 S 1 1.00 0.0549368 0.0240349 S 1 1.00 0.0194505 0.0008734 P 2 1.00 3.3090543 0.0084477 1.2476719 -0.0279101 P 1 1.00 0.4630816 0.0352309 P 1 1.00 0.1702794 0.0029967 P 1 1.00 0.0624200 0.0168317 D 2 1.00 1.3764634 0.0029492 0.6669676 -0.0080408 D 1 1.00 0.3208320 0.0034124 D 1 1.00 0.1536602 -0.0047668 D 1 1.00 0.0734882 -0.0005866 F 3 1.00 2.0118372 0.0046272 0.9229160 -0.0111932 0.4226647 0.0000323 G 1 1.00 0.5296055 -0.0028225 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** La 0 S 4 1.00 17.6099386 -0.0360198 10.3587871 0.2868368 6.0934040 -1.2729320 3.5843552 3.3276739 S 1 1.00 2.1084442 -3.8722091 S 1 1.00 0.7368611 1.7684916 S 1 1.00 0.4334477 0.4497990 S 1 1.00 0.2524448 0.0822052 S 1 1.00 0.1484969 0.0291853 S 1 1.00 0.0873511 0.0442031 S 1 1.00 0.0513830 0.0098434 P 1 1.00 4.2941634 0.0118889 P 1 1.00 1.5678515 -0.0340976 P 1 1.00 0.5644018 0.0424354 P 1 1.00 0.2014779 0.0042923 P 1 1.00 0.0717230 0.0107286 D 1 1.00 1.3700039 0.0051491 D 1 1.00 0.7087546 -0.0049203 D 1 1.00 0.3615157 -0.0068229 D 1 1.00 0.1828580 -0.0113111 D 1 1.00 0.0922343 -0.0036977 F 2 1.00 0.9957125 -0.0092472 0.4731394 -0.0027479 F 1 1.00 0.2234196 0.0040615 G 1 1.00 1.6277423 0.0013551 G 1 1.00 0.5999926 0.0123505 G 1 1.00 0.2197775 0.0046045 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hf 0 S 4 1.00 22.7379198 0.3386767 13.9893113 -1.8152067 8.3944093 4.0726485 4.9378877 -3.1262643 S 1 1.00 2.8474069 -2.2962445 S 1 1.00 1.7086116 2.1211369 S 1 1.00 1.0050656 1.6206345 S 1 1.00 0.5090252 0.2149525 S 1 1.00 0.2005007 0.1244491 S 1 1.00 0.1203369 0.0588904 S 1 1.00 0.0707864 0.0196081 P 1 1.00 8.6876159 0.0044404 P 1 1.00 2.9520544 -0.0177117 P 1 1.00 0.9882283 0.0337688 P 1 1.00 0.3279003 -0.0133848 P 1 1.00 0.1084804 0.0329225 D 1 1.00 5.3853247 -0.0078752 D 1 1.00 1.8910042 0.0251620 D 1 1.00 0.7054322 -0.0162403 D 1 1.00 0.2733923 -0.0096680 D 1 1.00 0.1073454 0.0033310 F 2 1.00 1.5856277 -0.0163882 0.5025690 0.0070772 F 1 1.00 0.1806953 0.0004404 G 1 1.00 1.5143193 -0.0150935 G 1 1.00 0.6169406 -0.0141241 G 1 1.00 0.2497735 -0.0025013 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ta 0 S 4 1.00 22.8527132 0.3259813 13.7139915 -2.0490751 8.4118450 4.8778884 5.2011925 -3.6263453 S 1 1.00 2.9545148 -2.6165030 S 1 1.00 1.8085175 2.1737443 S 1 1.00 1.0638338 1.6708589 S 1 1.00 0.5459089 0.5223169 S 1 1.00 0.2367153 0.1950698 S 1 1.00 0.1273732 0.0434717 S 1 1.00 0.0749254 0.0028228 P 1 1.00 4.9406412 0.0186019 P 1 1.00 1.8988299 -0.0516289 P 1 1.00 0.7195251 0.0482579 P 1 1.00 0.2703718 -0.0021739 P 1 1.00 0.1013138 0.0038548 D 1 1.00 2.7629851 0.0070240 D 1 1.00 1.1049374 -0.0353551 D 1 1.00 0.4659311 0.0028396 D 1 1.00 0.2031096 -0.0005468 D 1 1.00 0.0895480 -0.0009639 F 2 1.00 1.1163028 -0.0135587 0.4585788 0.0111379 F 1 1.00 0.1960556 0.0002303 G 1 1.00 1.4844387 0.0158316 G 1 1.00 0.5603502 0.0076635 G 1 1.00 0.2110499 0.0021677 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** W 0 S 4 1.00 23.3623178 0.4033255 14.3384253 -2.2969338 8.6473457 5.4965831 5.2932130 -4.3250365 S 1 1.00 3.1136546 -2.5431511 S 1 1.00 1.7817313 2.6046978 S 1 1.00 1.0773891 1.4503417 S 1 1.00 0.6337583 0.4700192 S 1 1.00 0.3727990 0.2286580 S 1 1.00 0.2192935 0.1647729 S 1 1.00 0.1080597 0.0280397 P 1 1.00 1.7902753 -0.0284183 P 1 1.00 0.8321368 0.0614570 P 1 1.00 0.3852473 -0.0276493 P 1 1.00 0.1779303 0.0276737 P 1 1.00 0.0821137 0.0011607 D 1 1.00 2.4029601 0.0110485 D 1 1.00 1.1219355 -0.0169485 D 1 1.00 0.5164715 -0.0056947 D 1 1.00 0.2357655 -0.0124397 D 1 1.00 0.1073263 -0.0014511 F 2 1.00 1.4801525 -0.0249226 0.6352033 0.0149743 F 1 1.00 0.2766107 0.0029713 G 1 1.00 1.6963435 0.0104289 G 1 1.00 0.6692890 0.0028665 G 1 1.00 0.2671445 0.0018391 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Re 0 S 4 1.00 25.3049480 0.4805131 15.2611343 -2.6865851 9.3416450 5.8254490 5.4950851 -4.3673994 S 1 1.00 3.1062758 -3.3092765 S 1 1.00 1.9014134 3.4285862 S 1 1.00 1.1184785 1.5101625 S 1 1.00 0.5851929 0.6972014 S 1 1.00 0.2559532 0.2231023 S 1 1.00 0.1339158 0.0426337 S 1 1.00 0.0787740 0.0208274 P 1 1.00 2.2033341 -0.0420046 P 1 1.00 1.0225949 0.1026822 P 1 1.00 0.4813040 -0.0514707 P 1 1.00 0.2284716 0.0024308 P 1 1.00 0.1087638 0.0204922 D 1 1.00 6.4096346 -0.0075077 D 1 1.00 2.3402359 0.0228025 D 1 1.00 0.8424480 -0.0144468 D 1 1.00 0.3007337 -0.0132026 D 1 1.00 0.1070565 0.0005463 F 2 1.00 5.9179950 0.0027189 1.9083953 -0.0176365 F 1 1.00 0.6243117 0.0094236 G 1 1.00 1.8573388 0.0041593 G 1 1.00 0.8348138 -0.0021146 G 1 1.00 0.3813500 0.0005980 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Os 0 S 4 1.00 26.0004809 0.4711836 15.9154135 -2.4793345 9.3620077 5.8099433 5.3039968 -5.3265065 S 1 1.00 3.1130468 -2.5947463 S 1 1.00 1.9055581 3.5118664 S 1 1.00 1.1209165 1.5682106 S 1 1.00 0.5864575 0.8187971 S 1 1.00 0.2565159 0.2727158 S 1 1.00 0.1342077 0.0326954 S 1 1.00 0.0789457 0.0010249 P 1 1.00 9.5838254 0.0170831 P 1 1.00 3.1659172 -0.0445201 P 1 1.00 1.0311393 0.0620311 P 1 1.00 0.3330356 -0.0153384 P 1 1.00 0.1072645 0.0023930 D 1 1.00 8.0476299 0.0036460 D 1 1.00 2.3090979 -0.0121265 D 1 1.00 0.7062430 0.0121501 D 1 1.00 0.2249058 0.0042197 D 1 1.00 0.0726195 -0.0000666 F 2 1.00 1.6056776 -0.0197608 0.5636757 0.0153960 F 1 1.00 0.1966425 0.0002588 G 1 1.00 1.9148331 0.0690279 G 1 1.00 0.7411062 0.0285502 G 1 1.00 0.2850409 0.0025849 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ir 0 S 4 1.00 26.6307757 0.5177215 16.0607263 -2.9928774 9.8310912 6.7312034 5.7829947 -5.3059791 S 1 1.00 3.2690260 -3.7224154 S 1 1.00 2.0010361 4.0557144 S 1 1.00 1.1770800 1.6057191 S 1 1.00 0.6490030 1.1003734 S 1 1.00 0.2810451 0.3067754 S 1 1.00 0.1409322 0.0240663 S 1 1.00 0.0829013 -0.0011294 P 1 1.00 8.1966999 0.0218374 P 1 1.00 3.0002158 -0.0600483 P 1 1.00 1.0827372 0.0802816 P 1 1.00 0.3874799 -0.0256075 P 1 1.00 0.1382825 0.0030556 D 1 1.00 3.9845055 0.0159746 D 1 1.00 1.4679208 -0.0885892 D 1 1.00 0.5748278 0.0114514 D 1 1.00 0.2339323 -0.0006577 D 1 1.00 0.0964630 -0.0007168 F 2 1.00 1.5804788 -0.0166654 0.5284091 0.0154318 F 1 1.00 0.1755614 -0.0007255 G 1 1.00 2.0107759 0.0476884 G 1 1.00 0.7782394 0.0157387 G 1 1.00 0.2993228 0.0022449 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pt 0 S 4 1.00 27.3032355 0.4254407 16.0607263 -2.8743600 9.7344766 7.4335236 5.7829947 -6.8140678 S 1 1.00 3.4017615 -2.9580148 S 1 1.00 2.0208964 4.1765425 S 1 1.00 1.1311508 1.8607076 S 1 1.00 0.6653828 0.8189852 S 1 1.00 0.3914016 0.3621985 S 1 1.00 0.2302363 0.1005450 S 1 1.00 0.1126025 0.0131958 P 1 1.00 6.1685356 0.0264002 P 1 1.00 2.7429261 -0.0836981 P 1 1.00 1.2025503 0.1053993 P 1 1.00 0.5228149 -0.0362309 P 1 1.00 0.2266651 0.0190001 D 1 1.00 3.0954010 0.0146421 D 1 1.00 1.3785036 -0.0540360 D 1 1.00 0.6220505 0.0043368 D 1 1.00 0.2829541 -0.0188703 D 1 1.00 0.1290536 -0.0013434 F 2 1.00 1.6832598 -0.0198753 0.7163718 0.0180265 F 1 1.00 0.3083391 -0.0047508 G 1 1.00 2.1558237 0.0318404 G 1 1.00 0.8343779 0.0085873 G 1 1.00 0.3209146 0.0028695 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Au 0 S 4 1.00 28.2452505 0.4467851 16.5778354 -3.0662858 10.1476241 7.7959203 5.9691905 -7.0482833 S 1 1.00 3.6538607 -3.2757558 S 1 1.00 2.1445411 4.1629636 S 1 1.00 1.2614947 2.2725427 S 1 1.00 0.7146933 0.9834560 S 1 1.00 0.4204078 0.3795078 S 1 1.00 0.2199551 0.1545322 S 1 1.00 0.0962081 0.0097466 P 1 1.00 7.5722886 0.0189551 P 1 1.00 2.6998544 -0.0609335 P 1 1.00 0.9635729 0.0823214 P 1 1.00 0.3441024 -0.0380237 P 1 1.00 0.1229071 -0.0058157 D 1 1.00 6.8027810 -0.0159795 D 1 1.00 2.9625600 0.0464398 D 1 1.00 1.3082794 -0.0265724 D 1 1.00 0.5826481 -0.0166250 D 1 1.00 0.2602216 -0.0055737 F 2 1.00 1.9754530 -0.0124600 0.8157566 0.0106630 F 1 1.00 0.3408128 0.0015514 G 1 1.00 2.3463119 0.0098587 G 1 1.00 0.8956940 0.0008294 G 1 1.00 0.3442127 0.0002724 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Hg 0 S 4 1.00 27.8729499 0.3331174 16.3958524 -2.5730499 9.6446188 8.4196819 5.6733050 -10.6735979 S 1 1.00 1.9630812 4.2385175 S 1 1.00 1.1547536 2.1493341 S 1 1.00 0.6792668 0.6605303 S 1 1.00 0.3995687 0.3641900 S 1 1.00 0.2350404 0.1092528 S 1 1.00 0.1382591 0.0400156 S 1 1.00 0.0813289 0.0037425 P 1 1.00 1.6943070 -0.0184145 P 1 1.00 0.8362763 0.0260387 P 1 1.00 0.4059931 -0.0189702 P 1 1.00 0.1951779 0.0188931 P 1 1.00 0.0935262 0.0025395 D 1 1.00 8.3848824 -0.0084800 D 1 1.00 2.9083518 0.0300474 D 1 1.00 0.9946128 -0.0293901 D 1 1.00 0.3373002 0.0089540 D 1 1.00 0.1140699 0.0017339 F 2 1.00 3.7826413 0.0014967 0.8757371 -0.0000768 F 1 1.00 0.2037884 -0.0006129 G 1 1.00 5.1623898 0.0003994 G 1 1.00 1.9992876 0.0033125 G 1 1.00 0.7792167 -0.0013159 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tl 0 S 4 1.00 28.5237942 0.5451875 16.9909666 -3.7517060 10.2982993 10.5302531 6.1795851 -11.2564261 S 1 1.00 3.6350500 -1.9626116 S 1 1.00 2.1812437 5.5760147 S 1 1.00 1.2578027 2.2023740 S 1 1.00 0.7398839 0.8787837 S 1 1.00 0.4541143 0.2896401 S 1 1.00 0.2357894 0.2238820 S 1 1.00 0.0866223 0.0146728 P 2 1.00 3.1078607 1.0 1.2541619 1.0 P 1 1.00 0.4990026 0.0316199 P 1 1.00 0.1968827 0.0331157 P 1 1.00 0.0774648 0.0011608 D 1 1.00 6.8126425 -0.0043372 D 3 1.00 2.6804781 0.0216744 1.0546514 -0.0246906 0.4149594 0.0145071 D 1 1.00 0.1632685 0.0064427 F 2 1.00 1.0581890 -0.0008685 0.4302107 -0.0012987 F 1 1.00 0.1747600 0.0013458 G 1 1.00 0.5623024 -0.0007528 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pb 0 S 4 1.00 29.5485529 0.7353872 18.1581268 -4.3747100 10.9509655 11.7080215 6.7033046 -11.4066284 S 1 1.00 3.9431203 -3.9493257 S 1 1.00 2.4167925 6.8862889 S 1 1.00 1.3325968 2.6098502 S 1 1.00 0.7327981 0.8901670 S 1 1.00 0.3018818 0.3647306 S 1 1.00 0.1633603 0.0578416 S 1 1.00 0.0960943 0.0300960 P 2 1.00 9.9012410 1.0 3.9873925 1.0 P 1 1.00 1.5850638 -0.0680275 P 1 1.00 0.6252510 0.0297323 P 1 1.00 0.2460090 0.0343536 D 3 1.00 2.5385939 -0.0187104 1.1178518 0.0268522 0.5013434 -0.0164630 D 1 1.00 0.2273702 -0.0114406 D 1 1.00 0.1035045 -0.0018401 F 2 1.00 1.2755120 0.0006869 0.5727848 -0.0030805 F 1 1.00 0.2584277 0.0032450 G 1 1.00 0.5880719 -0.0022264 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Bi 0 S 4 1.00 51.8020205 -0.2855255 32.1121772 1.5761605 19.0788827 -5.7114949 11.3351005 13.6149056 S 1 1.00 6.6677060 -15.1911297 S 1 1.00 2.1778861 6.9883162 S 1 1.00 1.1696389 1.8934141 S 1 1.00 0.5448910 0.4982552 S 1 1.00 0.2762376 0.3268082 S 1 1.00 0.1624927 0.0964518 S 1 1.00 0.0881553 0.0131968 P 2 1.00 3.8557206 0.0289384 1.5122274 -0.0641238 P 1 1.00 0.5833643 0.0499577 P 1 1.00 0.2228465 0.0150693 P 1 1.00 0.0848520 0.0006925 D 3 1.00 2.4355837 0.0063489 1.1371674 -0.0112341 0.5234833 0.0096554 D 1 1.00 0.2389664 -0.0092493 D 1 1.00 0.1087834 -0.0011776 F 2 1.00 1.4889569 0.0010265 0.7030956 -0.0030812 F 1 1.00 0.3321300 0.0042284 G 1 1.00 0.6087002 -0.0028321 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Po 0 S 4 1.00 31.3175589 0.7608235 19.1251422 -4.9725625 11.5341618 14.6710182 7.0602907 -16.7007606 S 1 1.00 4.1531121 -1.0134009 S 1 1.00 2.4430070 8.1406266 S 1 1.00 1.4370629 1.6385569 S 1 1.00 0.7805294 0.8796028 S 1 1.00 0.3329869 0.5581481 S 1 1.00 0.1720601 0.1310083 S 1 1.00 0.1012118 0.0195393 P 2 1.00 5.0763703 0.0240603 1.8637706 -0.0504364 P 1 1.00 0.6746659 0.0429801 P 1 1.00 0.2421813 0.0028049 P 1 1.00 0.0866931 0.0000694 D 3 1.00 3.1636527 0.0144840 1.3438700 -0.0171571 0.5628372 0.0149380 D 1 1.00 0.2337566 0.0151916 D 1 1.00 0.0968137 0.0014631 F 2 1.00 1.5891020 0.0023563 0.8314513 -0.0059191 F 1 1.00 0.4345900 0.0069739 G 1 1.00 0.6841917 -0.0034581 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** At 0 S 4 1.00 58.2038317 -0.1848414 34.0669993 1.3286913 20.0394108 -6.1129447 12.1767940 15.6815457 S 1 1.00 7.1628198 -18.3107100 S 1 1.00 2.5537111 8.5932950 S 1 1.00 1.5021830 2.0720593 S 1 1.00 0.5816041 0.6620779 S 1 1.00 0.3057567 0.5336767 S 1 1.00 0.1798569 0.1184714 S 1 1.00 0.0998997 0.0185245 P 2 1.00 4.9506786 0.0303578 1.8979309 -0.0665855 P 1 1.00 0.7173865 0.0601145 P 1 1.00 0.2688942 -0.0026528 P 1 1.00 0.1005083 -0.0008925 D 3 1.00 10.1118169 0.0067863 4.0805739 -0.0229907 1.6235678 0.0185183 D 1 1.00 0.6405826 -0.0148890 D 1 1.00 0.2520414 -0.0187209 F 2 1.00 1.5362787 -0.0014670 0.7613943 0.0002276 F 1 1.00 0.3770300 0.0059035 G 1 1.00 0.8223522 -0.0028128 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Rn 0 S 4 1.00 97.321724100 -0.61104100000E-01 57.248071400 0.22763530000 19.809020100 -3.3477431000 11.652364500 14.352506000 S 1 1.00 6.8543318000 -22.892717100 S 1 1.00 4.0319598000 6.6716344000 S 1 1.00 2.3717410000 7.2744033000 S 1 1.00 1.3951417000 1.0544772000 S 1 1.00 0.48274800000 0.96236290000 S 1 1.00 0.28396940000 0.35089580000 S 1 1.00 0.16704080000 0.12826190000 P 2 1.00 4.9506786000 0.30357800000E-01 1.8979309000 -0.66585500000E-01 P 1 1.00 0.71738650000 1.0000000000 P 1 1.00 0.26889420000 1.0000000000 P 1 1.00 0.10050830000 1.0000000000 D 3 1.00 10.111816900 0.67863000000E-02 4.0805739000 -0.22990700000E-01 1.6235678000 0.18518300000E-01 D 1 1.00 0.64058260000 1.0000000000 D 1 1.00 0.25204140000 1.0000000000 F 2 1.00 1.5362787000 -0.14670000000E-02 0.76139430000 0.22760000000E-03 F 1 1.00 0.37703000000 1.0000000000 G 1 1.00 0.82235220000 1.0000000000 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ce 0 S 5 1.00 21705.523200 0.12221900000E-01 5426.3808000 -0.68017900000E-01 2713.1904000 0.15977510000 1356.5952000 -0.22893450000 678.29760000 0.25093200000 S 1 1.00 339.14880000 -0.20203880000 S 1 1.00 84.787200000 0.73144530000 S 1 1.00 42.393600000 -3.7509477000 S 1 1.00 21.196800000 14.557813800 S 1 1.00 10.598400000 -31.760738100 S 1 1.00 5.2992000000 23.432584500 S 1 1.00 2.6496000000 2.6441349000 S 1 1.00 1.3248000000 -0.27892680000 S 1 1.00 0.66240000000 2.1010026000 S 1 1.00 0.33120000000 0.99219300000E-01 S 1 1.00 0.16560000000 0.90115600000E-01 S 1 1.00 0.82800000000E-01 0.51229200000E-01 S 1 1.00 0.41400000000E-01 0.21897000000E-02 P 1 1.00 7.3456654000 -0.54815000000E-02 P 1 1.00 3.1261525000 0.39383900000E-01 P 1 1.00 1.3852224000 -0.81807900000E-01 P 1 1.00 0.63946810000 0.79116900000E-01 P 1 1.00 0.30428950000 -0.79296000000E-02 P 1 1.00 0.14605980000 0.28048000000E-02 P 1 1.00 0.72689500000E-01 0.79050000000E-03 D 1 1.00 6.0694867000 0.21013200000E-01 D 1 1.00 3.0455490000 0.79095600000E-01 D 1 1.00 1.5298895000 0.17762600000E-01 D 1 1.00 0.76912750000 -0.30402000000E-02 D 1 1.00 0.38685040000 -0.37222000000E-02 D 1 1.00 0.19460620000 -0.39186000000E-02 F 1 1.00 6.5905544000 -0.10143800000E-01 F 1 1.00 2.8152342000 0.11232600000E-01 F 1 1.00 1.2026653000 -0.14745500000E-01 F 1 1.00 0.53467200000 -0.61280000000E-03 F 1 1.00 0.22843400000 0.53737000000E-02 F 1 1.00 0.10674110000 0.59890000000E-03 G 2 1.00 20.638945300 0.46263000000E-02 8.3908177000 0.79329000000E-02 G 1 1.00 3.2998512000 0.12982800000E-01 G 1 1.00 1.3930834000 0.25095000000E-02 G 1 1.00 0.56836300000 -0.92144000000E-02 G 1 1.00 0.22399370000 -0.26835000000E-02 H 2 1.00 7.7128457000 0.16494000000E-02 2.1617995000 -0.10078000000E-02 H 1 1.00 0.60810570000 -0.45090000000E-03 I 4 1.00 29.450021400 0.11750400000E-01 11.153913800 0.24758900000E-01 4.5904719000 0.18895600000E-01 1.9405309000 0.58629000000E-02 I 1 1.00 0.75305130000 0.12444000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pr 0 S 5 1.00 3156.4087908 -0.29582600000E-01 1497.4811628 0.10034320000 720.12536720 -0.19863560000 350.77383280 0.33960920000 172.94156030 -0.61850600000 S 1 1.00 86.236844900 1.4535027000 S 1 1.00 43.457399000 -4.6501009000 S 1 1.00 22.113450300 15.801574000 S 1 1.00 11.352847400 -32.753775100 S 1 1.00 5.8753267000 21.045447600 S 1 1.00 3.0623314000 6.4606127000 S 1 1.00 1.6060936000 -1.2943461000 S 1 1.00 0.84681010000 2.2751103000 S 1 1.00 0.44842440000 0.61206180000 S 1 1.00 0.23826850000 0.11968200000E-01 S 1 1.00 0.12691120000 0.29421000000E-01 S 1 1.00 0.67696800000E-01 0.32567100000E-01 S 1 1.00 0.36128400000E-01 0.24754000000E-02 P 1 1.00 6.3695542000 -0.30216000000E-02 P 1 1.00 2.9537673000 0.16451000000E-02 P 1 1.00 1.3778489000 -0.51024300000E-01 P 1 1.00 0.64569440000 0.63509500000E-01 P 1 1.00 0.30358950000 -0.16980000000E-03 P 1 1.00 0.14302410000 0.47500000000E-02 P 1 1.00 0.67424800000E-01 0.41682000000E-02 D 1 1.00 11.169451400 -0.51220000000E-02 D 1 1.00 4.8071114000 -0.38218000000E-02 D 1 1.00 2.0688852000 -0.17757000000E-02 D 1 1.00 0.91022750000 -0.11942600000E-01 D 1 1.00 0.40751950000 0.53879000000E-02 D 1 1.00 0.18477660000 0.17480000000E-03 F 1 1.00 17.070858100 -0.10619000000E-02 F 1 1.00 7.1547140000 0.10298300000E-01 F 1 1.00 3.0222322000 -0.13998500000E-01 F 1 1.00 1.2838296000 0.15364400000E-01 F 1 1.00 0.54721740000 0.64194000000E-02 F 1 1.00 0.23350950000 -0.51368000000E-02 G 2 1.00 23.391137800 -0.18457000000E-02 8.8670436000 -0.43345000000E-02 G 1 1.00 3.5295824000 0.74370000000E-03 G 1 1.00 1.4083074000 0.73960000000E-03 G 1 1.00 0.56287060000 -0.47936000000E-02 G 1 1.00 0.22519690000 -0.13169000000E-02 H 2 1.00 10.664453000 0.33499000000E-02 1.7882617000 -0.15448000000E-02 H 1 1.00 0.65957140000 -0.10847000000E-02 I 4 1.00 32.428478000 -0.17399400000E-01 12.389011800 -0.37734000000E-01 5.1175318000 -0.30101400000E-01 2.1921134000 -0.11139400000E-01 I 1 1.00 0.87044630000 -0.22289000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Nd 0 S 5 1.00 1099.9768964 0.19702700000E-01 570.41683360 -0.71340500000E-01 297.06924860 0.18160900000 155.33420200 -0.44340490000 81.527956000 1.3310638000 S 1 1.00 42.939879100 -4.8189851000 S 1 1.00 22.688896700 16.786722200 S 1 1.00 12.023934200 -34.309462200 S 1 1.00 6.3891303000 20.359414200 S 1 1.00 3.4031350000 8.5611485000 S 1 1.00 1.8165124000 -1.4795088000 S 1 1.00 0.97139970000 2.2446168000 S 1 1.00 0.52027860000 0.90265540000 S 1 1.00 0.27901650000 0.46281200000E-01 S 1 1.00 0.14978100000 0.54632000000E-02 S 1 1.00 0.80462400000E-01 0.52212400000E-01 S 1 1.00 0.43242900000E-01 0.21077000000E-02 S 1 1.00 0.23243300000E-01 0.76780000000E-03 P 1 1.00 6.6104465000 -0.40173000000E-02 P 1 1.00 3.0595003000 0.11231200000E-01 P 1 1.00 1.4202293000 -0.60497100000E-01 P 1 1.00 0.66080160000 0.71639300000E-01 P 1 1.00 0.30796590000 -0.47956000000E-02 P 1 1.00 0.14367010000 0.48355000000E-02 P 1 1.00 0.67046200000E-01 0.46404000000E-02 D 1 1.00 3.5968616000 0.15740000000E-02 D 1 1.00 1.7284984000 -0.20630000000E-02 D 1 1.00 0.83085890000 -0.71013000000E-02 D 1 1.00 0.39946020000 0.30523000000E-02 D 1 1.00 0.19208020000 0.13756000000E-02 D 1 1.00 0.92369600000E-01 -0.35210000000E-03 F 1 1.00 7.2585316000 -0.68055000000E-02 F 1 1.00 3.0149493000 0.93390000000E-02 F 1 1.00 1.2653069000 -0.11108800000E-01 F 1 1.00 0.53498740000 -0.35885000000E-02 F 1 1.00 0.22721760000 0.41810000000E-02 F 1 1.00 0.96648000000E-01 0.47900000000E-04 G 2 1.00 25.754321200 -0.52450000000E-03 9.7628722000 -0.15640000000E-02 G 1 1.00 3.7243437000 -0.12154000000E-02 G 1 1.00 1.4272270000 -0.24560000000E-03 G 1 1.00 0.54843270000 0.93600000000E-04 G 1 1.00 0.21093570000 0.40000000000E-05 H 2 1.00 10.036201100 0.17381000000E-02 1.9020064000 -0.96580000000E-03 H 1 1.00 0.59776050000 -0.35120000000E-03 I 4 1.00 36.574510100 0.16214900000E-01 14.138353100 0.35914600000E-01 5.9560763000 0.30771400000E-01 2.5068749000 0.11921900000E-01 I 1 1.00 0.97411470000 0.22352000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Pm 0 S 5 1.00 49690.317350 0.32489000000E-02 12422.579337 -0.52473000000E-02 3105.6448344 0.13816700000E-01 776.41120860 -0.38938500000E-01 388.20560430 0.14194040000 S 1 1.00 194.10280210 -0.36251510000 S 1 1.00 97.051401100 1.0596298000 S 1 1.00 48.525700500 -3.6038113000 S 1 1.00 24.262850300 13.087993500 S 1 1.00 12.131425100 -31.328662400 S 1 1.00 6.0657126000 24.193089800 S 1 1.00 3.0328563000 4.3947298000 S 1 1.00 1.5164281000 -0.10315200000E-01 S 1 1.00 0.75821410000 2.3654453000 S 1 1.00 0.37910700000 0.19171190000 S 1 1.00 0.18955350000 0.17417400000E-01 S 1 1.00 0.94776800000E-01 0.49008600000E-01 S 1 1.00 0.47388400000E-01 0.10163300000E-01 P 1 1.00 7.7818985000 -0.31470000000E-02 P 1 1.00 3.3855774000 0.15417600000E-01 P 1 1.00 1.4814014000 -0.56009400000E-01 P 1 1.00 0.65112080000 0.67827500000E-01 P 1 1.00 0.28710960000 -0.11336600000E-01 P 1 1.00 0.12684540000 0.10767400000E-01 P 1 1.00 0.56076600000E-01 0.29059000000E-02 D 1 1.00 29.407688500 -0.44770000000E-03 D 1 1.00 10.844564400 0.22084300000E-01 D 1 1.00 3.6719150000 0.46436000000E-01 D 1 1.00 1.3085115000 0.50446000000E-02 D 1 1.00 0.52941700000 0.10290000000E-02 D 1 1.00 0.19454340000 0.12000000000E-04 F 1 1.00 7.7763471000 -0.69016000000E-02 F 1 1.00 3.0806004000 0.89248000000E-02 F 1 1.00 1.2539709000 -0.12580600000E-01 F 1 1.00 0.44624820000 0.11140000000E-03 F 1 1.00 0.16978370000 0.29273000000E-02 F 1 1.00 0.55589900000E-01 -0.26320000000E-03 G 2 1.00 22.562611600 -0.14961000000E-01 8.7473207000 -0.29099800000E-01 G 1 1.00 3.4619786000 -0.19239300000E-01 G 1 1.00 1.3908859000 -0.44795000000E-02 G 1 1.00 0.56391910000 0.50630000000E-03 G 1 1.00 0.22933460000 0.22860000000E-03 H 2 1.00 10.145728100 -0.15599000000E-02 2.1037137000 0.89710000000E-03 H 1 1.00 0.60622360000 0.30860000000E-03 I 4 1.00 39.029672300 -0.18443300000E-01 15.331111500 -0.41087900000E-01 6.4623328000 -0.34245100000E-01 2.7775060000 -0.13299900000E-01 I 1 1.00 1.1113011000 -0.20097000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Sm 0 S 5 1.00 51377.178990 0.29750000000E-02 12844.294748 0.21046000000E-01 6422.1473738 -0.77775000000E-02 3211.0736869 0.80579000000E-01 802.76842170 0.13916880000 S 1 1.00 200.69210540 -0.86953400000E-01 S 1 1.00 100.34605270 0.70643160000 S 1 1.00 50.173026400 -3.0084331000 S 1 1.00 25.086513200 11.940048400 S 1 1.00 12.543256600 -30.893698700 S 1 1.00 6.2716283000 25.081587500 S 1 1.00 3.1358141000 4.4059918000 S 1 1.00 1.5679071000 0.23590300000 S 1 1.00 0.78395350000 2.3899381000 S 1 1.00 0.39197680000 0.20464470000 S 1 1.00 0.19598840000 0.11701400000E-01 S 1 1.00 0.97994200000E-01 0.57061800000E-01 S 1 1.00 0.48997100000E-01 0.88667000000E-02 P 1 1.00 7.3947546000 -0.14073000000E-02 P 1 1.00 3.2801350000 0.73337000000E-02 P 1 1.00 1.4593856000 -0.46705800000E-01 P 1 1.00 0.65083420000 0.64238200000E-01 P 1 1.00 0.29073820000 -0.12020500000E-01 P 1 1.00 0.13000900000 0.90486000000E-02 P 1 1.00 0.58155500000E-01 0.27703000000E-02 D 1 1.00 39.196863100 0.27224000000E-02 D 1 1.00 12.095441000 -0.38283100000E-01 D 1 1.00 3.9210032000 -0.76779300000E-01 D 1 1.00 1.3230691000 -0.10448400000E-01 D 1 1.00 0.45988060000 -0.39010000000E-02 D 1 1.00 0.16278760000 0.38894000000E-02 F 1 1.00 9.9679719000 -0.59202000000E-02 F 1 1.00 3.2152505000 0.48691000000E-02 F 1 1.00 1.1074041000 -0.10944600000E-01 F 1 1.00 0.40082130000 0.25613000000E-02 F 1 1.00 0.14964430000 0.28662000000E-02 F 1 1.00 0.56461500000E-01 -0.30110000000E-03 G 2 1.00 24.291781400 0.16125600000E-01 9.3346984000 0.31187200000E-01 G 1 1.00 3.6092372000 0.21615900000E-01 G 1 1.00 1.4016863000 0.44701000000E-02 G 1 1.00 0.54581130000 -0.31699000000E-02 G 1 1.00 0.21272590000 -0.10135000000E-02 H 2 1.00 10.552278300 -0.10988000000E-02 2.3744461000 0.58800000000E-03 H 1 1.00 0.53934180000 0.82870000000E-03 I 4 1.00 46.022123700 -0.50925000000E-02 19.438771800 -0.13378400000E-01 8.2512694000 -0.13657500000E-01 3.5129155000 -0.59683000000E-02 I 1 1.00 1.4970874000 -0.10060000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Eu 0 S 5 1.00 53642.894321 0.40628000000E-02 13410.723580 0.12549900000E-01 3352.6808950 0.65388300000E-01 838.17022380 0.10327950000 419.08511190 0.40930000000E-01 S 1 1.00 209.54255590 -0.17503790000 S 1 1.00 104.77127800 0.82900840000 S 1 1.00 52.385639000 -3.0733501000 S 1 1.00 26.192819500 11.725541500 S 1 1.00 13.096409700 -31.179438700 S 1 1.00 6.5482049000 25.761011300 S 1 1.00 3.2741024000 4.8836929000 S 1 1.00 1.6370512000 0.35225590000 S 1 1.00 0.81852560000 2.4545483000 S 1 1.00 0.40926280000 0.23674020000 S 1 1.00 0.20463140000 0.21920000000E-03 S 1 1.00 0.10231570000 0.63823400000E-01 S 1 1.00 0.51157900000E-01 0.10295200000E-01 P 1 1.00 5.8587370000 -0.23551000000E-02 P 1 1.00 2.8181849000 -0.51895000000E-02 P 1 1.00 1.3663200000 -0.36204300000E-01 P 1 1.00 0.66651840000 0.62633000000E-01 P 1 1.00 0.32658330000 -0.81023000000E-02 P 1 1.00 0.16044760000 0.29837000000E-02 P 1 1.00 0.78896700000E-01 0.43325000000E-02 D 1 1.00 3.2594241000 0.11270000000E-03 D 1 1.00 1.6423995000 0.42758000000E-02 D 1 1.00 0.82785310000 -0.51518000000E-02 D 1 1.00 0.41738230000 -0.41610000000E-03 D 1 1.00 0.21047020000 0.18494000000E-02 D 1 1.00 0.10614330000 0.26589000000E-02 F 1 1.00 27.106018800 0.40980000000E-03 F 1 1.00 9.5326556000 -0.50644000000E-02 F 1 1.00 3.4162792000 0.70148000000E-02 F 1 1.00 1.2411943000 -0.11929700000E-01 F 1 1.00 0.45470940000 0.91730000000E-03 F 1 1.00 0.16704640000 0.35951000000E-02 G 2 1.00 11.707463800 -0.17524000000E-02 4.2301336000 0.82300000000E-03 G 1 1.00 1.5393518000 0.67100000000E-04 G 1 1.00 0.56304640000 -0.32356000000E-02 G 1 1.00 0.20658060000 -0.98790000000E-03 G 1 1.00 0.75872100000E-01 -0.67200000000E-04 H 2 1.00 10.729223300 0.75800000000E-03 2.3935546000 -0.45360000000E-03 H 1 1.00 0.53840110000 0.45660000000E-03 I 4 1.00 7.3029330000 -0.52200000000E-04 2.2762554000 -0.32000000000E-04 0.71865370000 0.16050000000E-03 0.22866420000 -0.37400000000E-04 I 1 1.00 0.72947300000E-01 0.92000000000E-05 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Gd 0 S 5 1.00 27725.751459 0.20162000000E-01 13862.875730 0.44469100000E-01 3465.7189324 0.22103810000 1732.8594662 0.53255300000E-01 866.42973310 0.36323300000 S 1 1.00 216.60743330 0.23710600000E-01 S 1 1.00 108.30371660 0.60088940000 S 1 1.00 54.151858300 -2.6940224000 S 1 1.00 27.075929200 10.879439700 S 1 1.00 13.537964600 -31.219042500 S 1 1.00 6.7689823000 27.570673500 S 1 1.00 3.3844911000 4.2197212000 S 1 1.00 1.6922456000 0.71498610000 S 1 1.00 0.84612280000 2.5238345000 S 1 1.00 0.42306140000 0.89584800000E-01 S 1 1.00 0.21153070000 0.47076200000E-01 S 1 1.00 0.10576530000 0.10149170000 S 1 1.00 0.52882700000E-01 0.78385000000E-02 P 1 1.00 8.1330767000 0.78710000000E-02 P 1 1.00 3.6901483000 0.11815700000E-01 P 1 1.00 1.6802255000 -0.67445700000E-01 P 1 1.00 0.76716510000 0.10451450000 P 1 1.00 0.35096800000 -0.47096000000E-01 P 1 1.00 0.16075380000 0.16930800000E-01 P 1 1.00 0.73659200000E-01 0.65883000000E-02 D 1 1.00 26.903793400 -0.53664000000E-02 D 1 1.00 10.124515400 0.24181100000E-01 D 1 1.00 3.8285515000 -0.17182100000E-01 D 1 1.00 1.4532313000 0.15286500000E-01 D 1 1.00 0.55310840000 0.52311000000E-02 D 1 1.00 0.21085910000 -0.66989000000E-02 F 1 1.00 9.7696879000 -0.91851000000E-02 F 1 1.00 3.6904888000 0.97669000000E-02 F 1 1.00 1.2911318000 -0.17143600000E-01 F 1 1.00 0.53758570000 0.20406000000E-02 F 1 1.00 0.24730120000 0.61519000000E-02 F 1 1.00 0.10504200000 0.60000000000E-06 G 2 1.00 28.227920000 -0.19951000000E-02 10.794855500 -0.59781000000E-02 G 1 1.00 4.1493635000 0.39160000000E-02 G 1 1.00 1.6008242000 -0.29569000000E-02 G 1 1.00 0.61896650000 -0.10279000000E-01 G 1 1.00 0.23950330000 -0.23529000000E-02 H 2 1.00 12.879910300 0.32670000000E-03 2.7756481000 -0.21140000000E-03 H 1 1.00 0.60036030000 0.12074000000E-02 I 4 1.00 4.2634932000 0.46000000000E-04 1.7628959000 -0.57800000000E-04 0.72991590000 0.32450000000E-03 0.30246170000 -0.17000000000E-04 I 1 1.00 0.12536760000 0.19000000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tb 0 S 5 1.00 8457.4702290 0.31723460000 4009.0077728 0.70316100000E-01 1900.3487887 0.65308480000 912.82794860 0.38302430000 444.01965900 0.49272880000 S 1 1.00 218.55419200 -0.29545950000 S 1 1.00 108.77614890 1.0792933000 S 1 1.00 54.700098300 -3.4585689000 S 1 1.00 27.769855700 11.837971700 S 1 1.00 14.221026800 -32.566599200 S 1 1.00 7.3399156000 27.049564200 S 1 1.00 3.8148365000 6.7077265000 S 1 1.00 1.9948001000 -0.20265760000 S 1 1.00 1.0484992000 2.9538955000 S 1 1.00 0.55345530000 0.54735900000 S 1 1.00 0.29311490000 -0.42845500000E-01 S 1 1.00 0.15560570000 0.97789600000E-01 S 1 1.00 0.82724400000E-01 0.63028700000E-01 P 1 1.00 7.4243239000 0.15849900000E-01 P 1 1.00 3.4132670000 -0.10374600000E-01 P 1 1.00 1.5702623000 -0.39200100000E-01 P 1 1.00 0.72276770000 0.89594600000E-01 P 1 1.00 0.33280190000 -0.48090600000E-01 P 1 1.00 0.15327420000 0.16786600000E-01 P 1 1.00 0.70596700000E-01 0.33086000000E-02 D 1 1.00 7.7008658000 -0.27918800000E-01 D 1 1.00 3.7993207000 -0.99402000000E-01 D 1 1.00 1.8748231000 0.18672700000E-01 D 1 1.00 0.92528910000 -0.10785000000E-02 D 1 1.00 0.45670130000 -0.17468000000E-02 D 1 1.00 0.22542380000 -0.21374000000E-02 F 1 1.00 8.9207133000 -0.90485000000E-02 F 1 1.00 3.5655353000 0.11675300000E-01 F 1 1.00 1.4270773000 -0.17616000000E-01 F 1 1.00 0.57173870000 0.25314000000E-02 F 1 1.00 0.22919450000 0.70231000000E-02 F 1 1.00 0.91896000000E-01 0.30220000000E-03 G 2 1.00 31.534789900 0.87844000000E-02 11.695968600 0.19646000000E-01 G 1 1.00 4.3553351000 0.10314300000E-01 G 1 1.00 1.6264978000 0.24990000000E-02 G 1 1.00 0.60846410000 0.71720000000E-03 G 1 1.00 0.22775440000 0.10140000000E-03 H 2 1.00 2.4829995000 -0.12690000000E-03 0.55920270000 0.10847000000E-02 H 1 1.00 0.12647880000 0.95000000000E-04 I 4 1.00 41.469291200 0.16271000000E-01 16.496583700 0.28341600000E-01 6.6215340000 0.18526300000E-01 2.6722582000 0.49188000000E-02 I 1 1.00 1.0804039000 0.59710000000E-03 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Dy 0 S 5 1.00 9235.5767762 0.23311200000 4339.7400172 0.81657400000E-01 2039.2168104 0.47757530000 971.93200590 0.34478240000 469.53009750 0.34849590000 S 1 1.00 229.72811380 -0.21837120000 S 1 1.00 113.74761210 0.95865040000 S 1 1.00 56.949354100 -3.1267157000 S 1 1.00 28.805928800 10.604116500 S 1 1.00 14.707459300 -31.387903000 S 1 1.00 7.5728781000 27.503178500 S 1 1.00 3.9286764000 6.8586207000 S 1 1.00 2.0515333000 0.72796100000E-01 S 1 1.00 1.0772947000 2.9974680000 S 1 1.00 0.56830780000 0.55526810000 S 1 1.00 0.30087720000 -0.62494800000E-01 S 1 1.00 0.15970190000 0.11076070000 S 1 1.00 0.84898800000E-01 0.60113600000E-01 P 1 1.00 5.8480296000 0.23901000000E-01 P 1 1.00 2.8084222000 -0.41047000000E-01 P 1 1.00 1.3557746000 0.10049000000E-02 P 1 1.00 0.65718570000 0.72159400000E-01 P 1 1.00 0.31949310000 -0.56638800000E-01 P 1 1.00 0.15559670000 0.27649800000E-01 P 1 1.00 0.75821900000E-01 0.53370000000E-02 D 1 1.00 49.393543200 -0.60607000000E-02 D 1 1.00 14.121822200 0.66043300000E-01 D 1 1.00 4.4312132000 0.10302660000 D 1 1.00 1.5045636000 0.24076000000E-02 D 1 1.00 0.54266850000 -0.12240000000E-02 D 1 1.00 0.20332770000 -0.37718000000E-02 F 1 1.00 15.305216300 -0.92972000000E-02 F 1 1.00 3.2263754000 0.10522600000E-01 F 1 1.00 1.4333002000 -0.22829400000E-01 F 1 1.00 0.56997720000 0.30657000000E-02 F 1 1.00 0.22903510000 0.10256000000E-01 F 1 1.00 0.92356100000E-01 0.22420000000E-03 G 2 1.00 26.888709400 0.35693500000E-01 10.299650600 0.53113900000E-01 G 1 1.00 3.9694162000 0.25427600000E-01 G 1 1.00 1.5365077000 0.33732000000E-02 G 1 1.00 0.59633360000 -0.67640000000E-03 G 1 1.00 0.23164690000 -0.32140000000E-03 H 2 1.00 1.4557067000 -0.23710000000E-03 0.61882100000 0.17200000000E-04 H 1 1.00 0.26387340000 -0.23400000000E-04 I 4 1.00 50.508511800 -0.13456900000E-01 21.116495200 -0.27980900000E-01 8.9224274000 -0.22479600000E-01 3.7942869000 -0.82445000000E-02 I 1 1.00 1.6169997000 -0.11315000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Ho 0 S 5 1.00 4316.6228160 0.69457500000E-01 2046.3622698 -0.58786200000E-01 983.11198940 0.13659590000 478.30296760 -0.75820200000E-01 235.48745290 -0.45032500000E-01 S 1 1.00 117.23840670 0.69519470000 S 1 1.00 58.975357600 -2.7137043000 S 1 1.00 29.951578600 9.2819756000 S 1 1.00 15.344638900 -29.557793900 S 1 1.00 7.9233888000 26.220291400 S 1 1.00 4.1200553000 8.3677591000 S 1 1.00 2.1554859000 0.24591410000 S 1 1.00 1.1335544000 2.8666832000 S 1 1.00 0.59867800000 0.81092040000 S 1 1.00 0.31724270000 0.87906000000E-02 S 1 1.00 0.16851040000 0.18857900000E-01 S 1 1.00 0.89636500000E-01 0.56796400000E-01 S 1 1.00 0.47703600000E-01 0.30315000000E-02 P 1 1.00 7.5034471000 -0.46059000000E-02 P 1 1.00 3.4435161000 -0.36439000000E-02 P 1 1.00 1.5806398000 -0.31971400000E-01 P 1 1.00 0.72566030000 0.58747300000E-01 P 1 1.00 0.33318360000 -0.13202500000E-01 P 1 1.00 0.15299020000 0.10018000000E-01 P 1 1.00 0.70251200000E-01 0.39110000000E-02 D 1 1.00 18.265016300 0.19272000000E-02 D 1 1.00 6.6772619000 -0.69241000000E-02 D 1 1.00 2.4739351000 0.53348000000E-02 D 1 1.00 0.92630220000 -0.56961000000E-02 D 1 1.00 0.34947360000 0.39410000000E-03 D 1 1.00 0.13245440000 0.48010000000E-02 F 1 1.00 27.847119700 -0.15361000000E-02 F 1 1.00 10.015869900 -0.44122000000E-02 F 1 1.00 3.6391241000 0.66782000000E-02 F 1 1.00 1.3319112000 -0.10620000000E-01 F 1 1.00 0.48962880000 0.85190000000E-03 F 1 1.00 0.18025960000 0.29810000000E-02 G 2 1.00 20.053895600 0.21823000000E-02 6.1937555000 0.15328000000E-02 G 1 1.00 1.9304797000 0.20990000000E-03 G 1 1.00 0.60565350000 0.20000000000E-05 G 1 1.00 0.19076600000 -0.77000000000E-05 G 1 1.00 0.60166100000E-01 0.50000000000E-06 H 2 1.00 15.206797100 -0.13246000000E-02 2.6069892000 0.63620000000E-03 H 1 1.00 0.78280880000 -0.11680000000E-03 I 4 1.00 50.367133800 0.28092200000E-01 19.897028900 0.52847600000E-01 8.1859015000 0.36640300000E-01 3.4726594000 0.11837000000E-01 I 1 1.00 1.4161078000 0.24474000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Er 0 S 5 1.00 65120.595732 -0.68812000000E-02 16280.148933 0.22722700000E-01 4070.0372333 -0.22375800000E-01 2035.0186166 0.59792500000E-01 508.75465420 -0.28966700000E-01 S 1 1.00 254.37732710 -0.23542600000E-01 S 1 1.00 127.18866350 0.50034080000 S 1 1.00 63.594331800 -2.1772637000 S 1 1.00 31.797165900 7.3681437000 S 1 1.00 15.898582900 -27.145678200 S 1 1.00 7.9492915000 27.695049400 S 1 1.00 3.9746457000 6.8333072000 S 1 1.00 1.9873229000 1.2107249000 S 1 1.00 0.99366140000 2.8094910000 S 1 1.00 0.49683070000 0.36236880000 S 1 1.00 0.24841540000 -0.22516200000E-01 S 1 1.00 0.12420770000 0.69848300000E-01 S 1 1.00 0.62103800000E-01 0.17431600000E-01 P 1 1.00 5.7978481000 -0.37755000000E-02 P 1 1.00 2.8360814000 -0.10063300000E-01 P 1 1.00 1.3932361000 -0.20988300000E-01 P 1 1.00 0.68671800000 0.59278500000E-01 P 1 1.00 0.33928850000 -0.21800400000E-01 P 1 1.00 0.16787390000 0.11351800000E-01 P 1 1.00 0.83100800000E-01 0.73977000000E-02 D 1 1.00 57.315708400 0.97410000000E-02 D 1 1.00 15.881391000 -0.66581400000E-01 D 1 1.00 5.3243043000 -0.10341930000 D 1 1.00 1.6577261000 -0.12640400000E-01 D 1 1.00 0.51762120000 -0.61923000000E-02 D 1 1.00 0.15572650000 0.62887000000E-02 F 1 1.00 13.046075700 -0.55652000000E-02 F 1 1.00 4.0802233000 0.56247000000E-02 F 1 1.00 1.3095376000 -0.98859000000E-02 F 1 1.00 0.42830690000 0.24556000000E-02 F 1 1.00 0.14170630000 0.18702000000E-02 F 1 1.00 0.47065400000E-01 -0.19910000000E-03 G 2 1.00 28.074937300 -0.28623900000E-01 10.614040400 -0.39038700000E-01 G 1 1.00 4.0212302000 -0.17201000000E-01 G 1 1.00 1.5257830000 -0.31300000000E-02 G 1 1.00 0.57945600000 -0.28870000000E-03 G 1 1.00 0.22013020000 -0.62000000000E-05 H 2 1.00 12.842544600 0.95870000000E-03 3.0515338000 -0.57370000000E-03 H 1 1.00 0.73315610000 0.22830000000E-03 I 4 1.00 50.507743600 -0.21060800000E-01 20.441406700 -0.39397800000E-01 8.5155137000 -0.26550600000E-01 3.6025370000 -0.85598000000E-02 I 1 1.00 1.4063385000 -0.14110000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Tm 0 S 5 1.00 4911.4937024 0.42243100000E-01 2305.9139557 -0.74089600000E-01 1098.1798015 0.11709190000 530.13424830 -0.12897620000 259.20729640 0.74921000000E-02 S 1 1.00 128.26568740 0.58556160000 S 1 1.00 64.182286200 -2.3688518000 S 1 1.00 32.448000200 7.3891475000 S 1 1.00 16.559347300 -27.336075400 S 1 1.00 8.5228354000 26.765408800 S 1 1.00 4.4198056000 9.1667484000 S 1 1.00 2.3071907000 0.66367680000 S 1 1.00 1.2111548000 3.0678144000 S 1 1.00 0.63873250000 0.82488640000 S 1 1.00 0.33806710000 0.37231500000E-01 S 1 1.00 0.17939390000 0.96460000000E-03 S 1 1.00 0.95342500000E-01 0.62297000000E-01 S 1 1.00 0.50697900000E-01 0.38459000000E-02 P 1 1.00 10.438215500 -0.36969000000E-02 P 1 1.00 4.3005411000 -0.49870000000E-02 P 1 1.00 1.7964835000 -0.26777400000E-01 P 1 1.00 0.75866610000 0.51495100000E-01 P 1 1.00 0.32291370000 -0.15843800000E-01 P 1 1.00 0.13809570000 0.18565300000E-01 P 1 1.00 0.59151000000E-01 0.20238000000E-02 D 1 1.00 20.843902700 0.29520000000E-02 D 1 1.00 7.1673230000 -0.37925000000E-02 D 1 1.00 2.5309933000 0.71367000000E-02 D 1 1.00 0.91291560000 -0.59122000000E-02 D 1 1.00 0.33440070000 0.10554000000E-02 D 1 1.00 0.12364370000 0.33700000000E-02 F 1 1.00 50.938070500 0.23530000000E-03 F 1 1.00 14.916764000 -0.50073000000E-02 F 1 1.00 4.4153459000 0.51648000000E-02 F 1 1.00 1.3170821000 -0.90140000000E-02 F 1 1.00 0.39471920000 0.19996000000E-02 F 1 1.00 0.11847910000 0.70250000000E-03 G 2 1.00 30.377446800 -0.41003500000E-01 11.615697000 -0.56055200000E-01 G 1 1.00 4.4460171000 -0.25218700000E-01 G 1 1.00 1.7029650000 -0.43377000000E-02 G 1 1.00 0.65256780000 -0.25704000000E-02 G 1 1.00 0.25009640000 0.21260000000E-03 H 2 1.00 1.6575679000 -0.48140000000E-03 0.66804590000 0.43750000000E-03 H 1 1.00 0.26990700000 -0.33370000000E-03 I 4 1.00 59.116060400 -0.30510700000E-01 24.568828400 -0.65954100000E-01 10.313355700 -0.51471900000E-01 4.3555042000 -0.17667200000E-01 I 1 1.00 1.8431246000 -0.33695000000E-02 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Yb 0 S 5 1.00 4991.9400553 0.48226500000E-01 2356.2469336 -0.11211530000 1127.6960751 0.16947700000 546.85393610 -0.22566450000 268.49318280 0.13060160000 S 1 1.00 133.36421400 0.36726090000 S 1 1.00 66.963519300 -2.1296792000 S 1 1.00 33.959931700 6.6418788000 S 1 1.00 17.380014200 -26.214656100 S 1 1.00 8.9681471000 26.622942400 S 1 1.00 4.6615379000 9.8341640000 S 1 1.00 2.4385144000 0.92904280000 S 1 1.00 1.2825634000 3.1984374000 S 1 1.00 0.67759570000 0.92420300000 S 1 1.00 0.35923290000 0.31552200000E-01 S 1 1.00 0.19092640000 -0.23974000000E-02 S 1 1.00 0.10162670000 0.72424400000E-01 S 1 1.00 0.54121100000E-01 0.54346000000E-02 P 1 1.00 7.8788244000 -0.68665000000E-02 P 1 1.00 3.5921963000 -0.48690000000E-02 P 1 1.00 1.6442492000 -0.24708200000E-01 P 1 1.00 0.75493410000 0.54535100000E-01 P 1 1.00 0.34738070000 -0.16932300000E-01 P 1 1.00 0.16005770000 0.90075000000E-02 P 1 1.00 0.73780000000E-01 0.45614000000E-02 D 1 1.00 15.406968500 0.28581000000E-02 D 1 1.00 5.9343197000 -0.49625000000E-02 D 1 1.00 2.2910637000 0.98722000000E-02 D 1 1.00 0.88611990000 -0.90055000000E-02 D 1 1.00 0.34317240000 0.22809000000E-02 D 1 1.00 0.13300600000 0.75549000000E-02 F 1 1.00 21.885641300 -0.40962000000E-02 F 1 1.00 8.3719928000 0.34080000000E-03 F 1 1.00 3.2101703000 0.30153000000E-02 F 1 1.00 1.2330034000 -0.86904000000E-02 F 1 1.00 0.47407080000 0.22034000000E-02 F 1 1.00 0.18233490000 0.29472000000E-02 G 2 1.00 64.201460100 -0.25310000000E-03 18.425414100 -0.17340000000E-03 G 1 1.00 5.3702351000 0.20470000000E-03 G 1 1.00 1.5827847000 -0.39360000000E-03 G 1 1.00 0.46966490000 -0.18952000000E-02 G 1 1.00 0.13968120000 -0.30720000000E-03 H 2 1.00 9.8648260000 0.55220000000E-03 2.5610769000 -0.50640000000E-03 H 1 1.00 0.66709410000 0.31460000000E-03 I 4 1.00 32.4590705000 -0.55575000000E-03 8.4590705000 -0.34314000000E-03 2.6503623000 -0.38100000000E-04 0.83500800000 -0.27200000000E-05 I 1 1.00 0.26395150000 -0.12890000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** Lu 0 S 5 1.00 5345.7114250 0.41352700000E-01 2513.6773108 -0.12879690000 1199.0752006 0.19090520000 579.82400060 -0.27397660000 284.00393820 0.20710910000 S 1 1.00 140.79343580 0.25276100000 S 1 1.00 70.584314000 -2.3939402000 S 1 1.00 35.754162700 6.6557718000 S 1 1.00 18.283116100 -26.144414100 S 1 1.00 9.4293134000 27.482870900 S 1 1.00 4.9001190000 10.102905400 S 1 1.00 2.5633664000 1.0092843000 S 1 1.00 1.3485423000 3.6141895000 S 1 1.00 0.71274330000 0.73919970000 S 1 1.00 0.37807260000 -0.16889000000E-02 S 1 1.00 0.20106880000 0.70653500000E-01 S 1 1.00 0.10710070000 0.84549600000E-01 S 1 1.00 0.57077600000E-01 0.50247000000E-02 P 1 1.00 7.7745792000 0.30184300000E-01 P 1 1.00 3.5270862000 -0.54389200000E-01 P 1 1.00 1.6154573000 0.20347700000E-01 P 1 1.00 0.74545690000 0.61996100000E-01 P 1 1.00 0.34584730000 -0.55546800000E-01 P 1 1.00 0.16097300000 0.39756800000E-01 P 1 1.00 0.75005300000E-01 0.58512000000E-02 D 1 1.00 12.535946200 0.19335000000E-01 D 1 1.00 5.5159418000 -0.21323500000E-01 D 1 1.00 2.4553356000 0.17292500000E-01 D 1 1.00 1.1029450000 0.39995000000E-02 D 1 1.00 0.49870270000 -0.12769000000E-02 D 1 1.00 0.22638390000 -0.56286000000E-02 F 1 1.00 14.378372000 -0.10030700000E-01 F 1 1.00 4.7844447000 0.11032000000E-01 F 1 1.00 1.6549282000 -0.19621000000E-01 F 1 1.00 0.58905690000 0.48435000000E-02 F 1 1.00 0.21338700000 0.48419000000E-02 F 1 1.00 0.77759400000E-01 -0.21460000000E-03 G 2 1.00 45.508720500 -0.26952000000E-02 15.334042400 -0.24025000000E-02 G 1 1.00 5.2821986000 0.15619000000E-02 G 1 1.00 1.8490952000 -0.23496000000E-02 G 1 1.00 0.65365760000 -0.66906000000E-02 G 1 1.00 0.23182810000 -0.94270000000E-03 H 2 1.00 18.321531200 0.14469000000E-02 3.7077804000 -0.65190000000E-03 H 1 1.00 0.75490660000 0.70410000000E-03 I 4 1.00 63.504086000 -0.15100000000E-04 14.658894900 -0.28200000000E-04 3.4455173000 -0.72000000000E-05 0.81882090000 0.14850000000E-03 I 1 1.00 0.19531200000 0.38300000000E-04 ! F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006). **** libint-2.3.0-beta.3/lib/basis/def2-tzvpp-jk.g94000066400000000000000000006527251303576675600207110ustar00rootroot00000000000000def2-TZVPP JK-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu in Gaussian-format **** H 0 S 3 1.00 22.0683430000 0.0530339860 4.3905712000 0.3946522022 1.0540787000 0.9172987712 S 1 1.00 0.2717874000 1.0000000000 P 1 1.00 1.8529979000 1.0000000000 P 1 1.00 0.3881034000 1.0000000000 D 1 1.00 2.5579933000 1.0000000000 D 1 1.00 0.3292649000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** He 0 S 1 1.00 66.205029000 0.53033986000E-01 S 1 1.00 13.171713600 0.39465220220 S 1 1.00 3.1622361000 0.91729877120 S 1 1.00 0.81536220000 1.0000000000 P 1 1.00 9.6128819820 1.0000000000 P 1 1.00 3.2042939700 1.0000000000 P 1 1.00 1.1643102000 1.0000000000 D 1 1.00 7.6739799000 1.0000000000 D 1 1.00 0.98779470000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Li 0 S 4 1.00 188.56998650 0.59285056600E-01 57.062030900 0.18260726540 19.061045700 0.49617981420 6.9971625000 0.73513933910 S 1 1.00 2.8033030000 0.42013761170 S 1 1.00 1.2138450000 1.0000000000 S 1 1.00 0.56084720000 1.0000000000 S 1 1.00 0.27217160000 1.0000000000 S 1 1.00 0.13619220000 1.0000000000 S 1 1.00 0.68863800000E-01 1.0000000000 P 3 1.00 9.0816823000 0.31000416350 3.4212207000 0.56098701260 1.4152012000 0.65679012740 P 1 1.00 0.63373280000 0.39114812890 P 1 1.00 0.30157170000 -0.69432414300E-01 P 1 1.00 0.14911410000 1.0000000000 P 1 1.00 0.74703300000E-01 1.0000000000 D 2 1.00 1.3650595000 0.64326056650 0.67666500000 0.66866171520 D 1 1.00 0.33881780000 -0.21562669730 D 1 1.00 0.17022570000 0.25229505830 F 1 1.00 0.60590120000 1.0000000000 F 1 1.00 0.17311460000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Be 0 S 4 1.00 145.42535500 0.17030048260 43.759339000 0.40797801530 14.810954000 0.76631120560 5.6210223000 0.46617466770 S 1 1.00 2.3772683000 1.0000000000 S 1 1.00 1.1092020000 1.0000000000 S 1 1.00 0.56272400000 1.0000000000 S 1 1.00 0.30447050000 1.0000000000 S 1 1.00 0.17158580000 1.0000000000 S 1 1.00 0.98056500000E-01 1.0000000000 P 3 1.00 13.964325300 0.41683978250 4.5963247000 0.70594351900 1.7195766000 0.57261535410 P 1 1.00 0.71982320000 1.0000000000 P 1 1.00 0.32928900000 1.0000000000 P 1 1.00 0.15951950000 1.0000000000 P 1 1.00 0.78826500000E-01 1.0000000000 D 2 1.00 2.4566484000 0.13079692550 0.85308120000 0.99140918110 D 1 1.00 0.29624180000 1.0000000000 D 1 1.00 0.10287390000 1.0000000000 F 1 1.00 0.70900800000 1.0000000000 F 1 1.00 0.20257371400 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** B 0 S 5 1.00 305.05125940 0.16485872290 137.90047530 0.74718397200E-01 65.111853000 0.45079426670 32.045079900 0.46218536590 16.399255900 0.65143990500 S 1 1.00 8.7025338000 0.32346473130 S 1 1.00 4.7737916000 0.14630309960 S 1 1.00 2.6974657000 1.0000000000 S 1 1.00 1.5640429000 1.0000000000 S 1 1.00 0.92667010000 1.0000000000 S 1 1.00 0.55852530000 1.0000000000 S 1 1.00 0.34084340000 1.0000000000 S 1 1.00 0.20957330000 1.0000000000 S 1 1.00 0.12918500000 1.0000000000 P 3 1.00 94.469984000 0.56061232800E-01 36.819812900 0.15102085150 15.710121000 0.45838198630 P 1 1.00 6.7457081000 0.71426911270 P 1 1.00 3.1084655000 0.50374143160 P 1 1.00 1.4682066000 1.0000000000 P 1 1.00 0.71301790000 1.0000000000 P 1 1.00 0.35338400000 1.0000000000 P 1 1.00 0.17732940000 1.0000000000 P 1 1.00 0.90249900000E-01 1.0000000000 D 2 1.00 5.3664080000 0.41332265050 2.0479009000 0.91058464000 D 1 1.00 0.87436970000 1.0000000000 D 1 1.00 0.40794330000 1.0000000000 D 1 1.00 0.20154400000 1.0000000000 D 1 1.00 0.10156760000 1.0000000000 F 2 1.00 1.5043374000 0.30916402260 0.59487180000 0.62216429740 G 1 1.00 0.87665570000 0.71925600040 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** C 0 S 5 1.00 384.44382410 0.18257867580 167.56266310 0.11970433650 76.619620300 0.51617376790 36.679529300 0.53561565140 18.338091700 0.60189974570 S 1 1.00 9.5470634000 0.19165883840 S 1 1.00 5.1584143000 1.0000000000 S 1 1.00 2.8816701000 1.0000000000 S 1 1.00 1.6573522000 1.0000000000 S 1 1.00 0.97681020000 1.0000000000 S 1 1.00 0.58702000000 1.0000000000 S 1 1.00 0.35779270000 1.0000000000 S 1 1.00 0.21995500000 1.0000000000 S 1 1.00 0.13560770000 1.0000000000 P 3 1.00 62.067956100 0.25747330090 20.012750700 0.58566021840 10.205359400 0.51756621670 P 1 1.00 5.6367045000 0.56818555000 P 1 1.00 2.8744918000 1.0000000000 P 1 1.00 1.4513791000 1.0000000000 P 1 1.00 0.73283270000 1.0000000000 P 1 1.00 0.37002560000 1.0000000000 P 1 1.00 0.18683600000 1.0000000000 P 1 1.00 0.95282100000E-01 1.0000000000 D 2 1.00 11.282005700 0.13434185260 4.3789486000 0.41999086490 D 1 1.00 1.7517699000 0.89752991040 D 1 1.00 0.71648520000 1.0000000000 D 1 1.00 0.29704020000 1.0000000000 D 1 1.00 0.12370870000 1.0000000000 F 2 1.00 1.8786227000 0.62371094050 0.68603580000 0.78165507910 G 1 1.00 1.1430602000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** N 0 S 5 1.00 502.86084920 0.17948662110 209.96500460 0.16394914980 92.434008900 0.55297971800 42.817583500 0.58582103980 20.817615400 0.53192624460 S 1 1.00 10.591289400 0.94798946400E-01 S 1 1.00 5.6186543000 1.0000000000 S 1 1.00 3.0952689000 1.0000000000 S 1 1.00 1.7624885000 1.0000000000 S 1 1.00 1.0319737000 1.0000000000 S 1 1.00 0.61783520000 1.0000000000 S 1 1.00 0.37593430000 1.0000000000 S 1 1.00 0.23100830000 1.0000000000 S 1 1.00 0.14242240000 1.0000000000 P 3 1.00 44.607497200 0.51530130010 22.523067100 0.19383347500 11.372330300 0.81042183410 P 1 1.00 5.7421344000 0.20027382490 P 1 1.00 2.8993384000 1.0000000000 P 1 1.00 1.4639486000 1.0000000000 P 1 1.00 0.73918610000 1.0000000000 P 1 1.00 0.37323510000 1.0000000000 P 1 1.00 0.18845670000 1.0000000000 P 1 1.00 0.95157100000E-01 1.0000000000 D 3 1.00 46.844040600 0.39944270800E-01 14.882456100 0.27216475910 5.3437066000 0.96142123920 D 1 1.00 2.1154199000 1.0000000000 D 1 1.00 0.89232180000 1.0000000000 D 1 1.00 0.38480430000 1.0000000000 F 1 1.00 2.4229788000 0.69222939090 F 1 1.00 0.83354410000 0.72167753900 G 1 1.00 1.4586791000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** O 0 S 5 1.00 625.28298110 0.18479249890 253.93274180 0.19224605780 109.04929550 0.59372043000 49.423005600 0.60593463970 23.580521100 0.45741933600 S 1 1.00 11.807759100 1.0000000000 S 1 1.00 6.1827814000 1.0000000000 S 1 1.00 3.3709061000 1.0000000000 S 1 1.00 1.9042805000 1.0000000000 S 1 1.00 1.1085447000 1.0000000000 S 1 1.00 0.66098860000 1.0000000000 S 1 1.00 0.40108140000 1.0000000000 S 1 1.00 0.24597690000 1.0000000000 S 1 1.00 0.15139390000 1.0000000000 P 3 1.00 77.687483800 0.39010104350 22.415388400 0.83793482660 9.8906463000 0.38168888150 P 1 1.00 5.4848863000 1.0000000000 P 1 1.00 2.9732983000 1.0000000000 P 1 1.00 1.4735260000 1.0000000000 P 1 1.00 0.73603410000 1.0000000000 P 1 1.00 0.36974140000 1.0000000000 P 1 1.00 0.18637210000 1.0000000000 P 1 1.00 0.94990600000E-01 1.0000000000 D 3 1.00 37.707107400 0.77860015600E-01 14.775254300 0.31355206270 5.8470900000 0.94637356360 D 1 1.00 2.3304365000 1.0000000000 D 1 1.00 0.93282670000 1.0000000000 D 1 1.00 0.37392850000 1.0000000000 F 1 1.00 3.0293422000 0.76154791140 F 1 1.00 0.92484900000 0.64810861640 G 1 1.00 1.6934809000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** F 0 S 5 1.00 858.40986550 0.15724526030 329.08541150 0.22410411410 134.26832490 0.59862046130 58.197052700 0.64592399510 26.732570500 0.38663550020 S 1 1.00 12.973304700 1.0000000000 S 1 1.00 6.6262885000 1.0000000000 S 1 1.00 3.5457034000 1.0000000000 S 1 1.00 1.9769882000 1.0000000000 S 1 1.00 1.1415471000 1.0000000000 S 1 1.00 0.67791470000 1.0000000000 S 1 1.00 0.41094040000 1.0000000000 S 1 1.00 0.25224670000 1.0000000000 S 1 1.00 0.15548980000 1.0000000000 P 3 1.00 146.43308040 0.23153859350 49.907475200 0.45919101790 24.555015800 0.70668711020 P 1 1.00 10.579579200 0.48592881900 P 1 1.00 5.4280075000 1.0000000000 P 1 1.00 2.9079399000 1.0000000000 P 1 1.00 1.4550833000 1.0000000000 P 1 1.00 0.73152390000 1.0000000000 P 1 1.00 0.36880500000 1.0000000000 P 1 1.00 0.18611230000 1.0000000000 D 3 1.00 42.931821000 0.94532677800E-01 16.655135500 0.36468605240 6.4612572000 0.92631941360 D 1 1.00 2.5066049000 1.0000000000 D 1 1.00 0.97242190000 1.0000000000 D 1 1.00 0.37724510000 1.0000000000 F 1 1.00 3.4749889000 0.70247694460 F 1 1.00 1.2194812000 0.71170650010 G 1 1.00 2.0459091000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ne 0 S 5 1.00 1073.0123319 0.15724526030 411.35676437 0.22410411410 167.83540612 0.59862046130 72.746315875 0.64592399510 33.415713125 0.38663550020 S 1 1.00 16.216630875 1.0000000000 S 1 1.00 8.2828606250 1.0000000000 S 1 1.00 4.4321292500 1.0000000000 S 1 1.00 2.4712352500 1.0000000000 S 1 1.00 1.4269338750 1.0000000000 S 1 1.00 0.84739337500 1.0000000000 S 1 1.00 0.51367550000 1.0000000000 S 1 1.00 0.31530837500 1.0000000000 S 1 1.00 0.19436225000 1.0000000000 P 3 1.00 183.04135050 0.23153859350 62.384344000 0.45919101790 30.693769750 0.70668711020 P 1 1.00 13.224474000 0.48592881900 P 1 1.00 6.7850093750 1.0000000000 P 1 1.00 3.6349248750 1.0000000000 P 1 1.00 1.8188541250 1.0000000000 P 1 1.00 0.91440487500 1.0000000000 P 1 1.00 0.46100625000 1.0000000000 P 1 1.00 0.23264037500 1.0000000000 D 3 1.00 53.664776250 0.94532677800E-01 20.818919375 0.36468605240 8.0765715000 0.92631941360 D 1 1.00 3.1332561250 1.0000000000 D 1 1.00 1.2155273750 1.0000000000 D 1 1.00 0.47155637500 1.0000000000 F 1 1.00 4.3437361250 0.70247694460 F 1 1.00 1.5243515000 0.71170650010 G 1 1.00 2.5573863750 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Na 0 S 4 1.00 1671.8975852 0.11032403560 586.06975390 0.23139911840 218.34260520 0.59716976460 86.366033900 0.76004692450 S 1 1.00 36.219384800 1.0000000000 S 1 1.00 16.073013700 1.0000000000 S 1 1.00 7.5289891000 1.0000000000 S 1 1.00 3.7112547000 1.0000000000 S 1 1.00 1.9179111000 1.0000000000 S 1 1.00 1.0345305000 1.0000000000 S 1 1.00 0.57949570000 1.0000000000 S 1 1.00 0.33515430000 1.0000000000 S 1 1.00 0.19886430000 1.0000000000 S 1 1.00 0.12022300000 1.0000000000 S 1 1.00 0.73512900000E-01 1.0000000000 S 1 1.00 0.45123200000E-01 1.0000000000 P 4 1.00 349.75213850 0.92141663300E-01 136.72780630 0.26853372740 55.817015700 0.66812480140 23.726257200 0.68775635280 P 1 1.00 10.466263900 1.0000000000 P 1 1.00 4.7731711000 1.0000000000 P 1 1.00 2.2409850000 1.0000000000 P 1 1.00 1.0781356000 1.0000000000 P 1 1.00 0.52885540000 1.0000000000 P 1 1.00 0.26310130000 1.0000000000 P 1 1.00 0.13201540000 1.0000000000 P 1 1.00 0.66431100000E-01 1.0000000000 D 3 1.00 83.715935800 0.53289694100E-01 33.253314200 0.21338229650 13.842977800 0.60532532480 D 1 1.00 6.0067198000 0.76498984000 D 1 1.00 2.6999775000 1.0000000000 D 1 1.00 1.2484740000 1.0000000000 D 1 1.00 0.58938660000 1.0000000000 D 1 1.00 0.28178180000 1.0000000000 D 1 1.00 0.13529180000 1.0000000000 F 1 1.00 15.819398000 1.0000000000 F 1 1.00 5.2731318000 1.0000000000 F 1 1.00 1.7577169000 1.0000000000 F 1 1.00 0.58590333000 1.0000000000 G 1 1.00 3.6058159000 0.70713457060 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mg 0 S 4 1.00 2128.2495853 0.10643319350 807.93042050 0.16789291360 323.75323140 0.47543676830 136.77209260 0.69573362020 S 1 1.00 60.815703600 0.50039839520 S 1 1.00 28.404042900 1.0000000000 S 1 1.00 13.899707300 1.0000000000 S 1 1.00 7.1055414000 1.0000000000 S 1 1.00 3.7812917000 1.0000000000 S 1 1.00 2.0863957000 1.0000000000 S 1 1.00 1.1882511000 1.0000000000 S 1 1.00 0.69503590000 1.0000000000 S 1 1.00 0.41527650000 1.0000000000 S 1 1.00 0.25199010000 1.0000000000 S 1 1.00 0.15435110000 1.0000000000 S 1 1.00 0.94842800000E-01 1.0000000000 P 4 1.00 396.48152620 0.98933060200E-01 152.10945080 0.29527730960 61.142601000 0.71625501420 25.673860200 0.62450165300 P 1 1.00 11.222347800 1.0000000000 P 1 1.00 5.0860890000 1.0000000000 P 1 1.00 2.3792166000 1.0000000000 P 1 1.00 1.1430544000 1.0000000000 P 1 1.00 0.56095400000 1.0000000000 P 1 1.00 0.27957660000 1.0000000000 P 1 1.00 0.14065420000 1.0000000000 P 1 1.00 0.70986000000E-01 1.0000000000 D 3 1.00 101.57104280 0.86280837800E-01 42.395909800 0.31056467310 18.064561800 0.94662833300 D 1 1.00 7.8352029000 1.0000000000 D 1 1.00 3.4489951000 1.0000000000 D 1 1.00 1.5360109000 1.0000000000 D 1 1.00 0.68983670000 1.0000000000 D 1 1.00 0.31138900000 1.0000000000 D 1 1.00 0.14079840000 1.0000000000 F 1 1.00 13.370833500 1.0000000000 F 1 1.00 4.4569445400 1.0000000000 F 1 1.00 1.4856481000 1.0000000000 F 1 1.00 0.49521606000 1.0000000000 G 1 1.00 2.6887766000 0.82161405810 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Al 0 S 4 1.00 3311.4623116 0.89400873700E-01 818.81200300 0.27791074450 329.32328000 0.46314060040 148.01818310 0.70473389670 S 1 1.00 67.356956500 0.45124718400 S 1 1.00 30.711506400 1.0000000000 S 1 1.00 14.851531900 1.0000000000 S 1 1.00 7.5180147000 1.0000000000 S 1 1.00 3.9696099000 1.0000000000 S 1 1.00 2.1772745000 1.0000000000 S 1 1.00 1.2347125000 1.0000000000 S 1 1.00 0.72018170000 1.0000000000 S 1 1.00 0.42960500000 1.0000000000 S 1 1.00 0.26049410000 1.0000000000 S 1 1.00 0.16112590000 1.0000000000 S 1 1.00 0.10049820000 1.0000000000 P 2 1.00 440.45362800 0.12856231490 166.42160060 0.38949937390 P 1 1.00 66.033351800 0.91200985130 P 1 1.00 27.431395800 1.0000000000 P 1 1.00 11.888083200 1.0000000000 P 1 1.00 5.3525289000 1.0000000000 P 1 1.00 2.4920135000 1.0000000000 P 1 1.00 1.1934791000 1.0000000000 P 1 1.00 0.58461600000 1.0000000000 P 1 1.00 0.29111070000 1.0000000000 P 1 1.00 0.14641360000 1.0000000000 P 1 1.00 0.73885600000E-01 1.0000000000 D 2 1.00 100.72805830 0.91954745200E-01 38.055996000 0.39496875060 D 1 1.00 15.275436000 0.91408096520 D 1 1.00 6.4821533000 1.0000000000 D 1 1.00 2.8906045000 1.0000000000 D 1 1.00 1.3449804000 1.0000000000 D 1 1.00 0.64768250000 1.0000000000 D 1 1.00 0.31988040000 1.0000000000 D 1 1.00 0.16044870000 1.0000000000 D 1 1.00 0.80900100000E-01 1.0000000000 F 1 1.00 2.9655902000 0.91037479090 F 1 1.00 0.72215180000 0.41378465430 F 1 1.00 0.36857160000 1.0000000000 F 1 1.00 0.95697000000E-01 1.0000000000 G 1 1.00 0.57653060000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Si 0 S 4 1.00 2858.3388830 0.11468039050 1053.2201584 0.20561140910 410.83907790 0.55701966650 169.46032480 0.79643044120 S 1 1.00 73.795659900 1.0000000000 S 1 1.00 33.860090900 1.0000000000 S 1 1.00 16.328761300 1.0000000000 S 1 1.00 8.2510141000 1.0000000000 S 1 1.00 4.3529745000 1.0000000000 S 1 1.00 2.3876618000 1.0000000000 S 1 1.00 1.3551863000 1.0000000000 S 1 1.00 0.79169050000 1.0000000000 S 1 1.00 0.47327530000 1.0000000000 S 1 1.00 0.28771350000 1.0000000000 S 1 1.00 0.17670100000 1.0000000000 S 1 1.00 0.10889430000 1.0000000000 P 2 1.00 472.10027120 0.13853983480 178.62507500 0.40607980570 P 1 1.00 70.958635200 0.90327509960 P 1 1.00 29.506044000 1.0000000000 P 1 1.00 12.797091600 1.0000000000 P 1 1.00 5.7652107000 1.0000000000 P 1 1.00 2.6852880000 1.0000000000 P 1 1.00 1.2864019000 1.0000000000 P 1 1.00 0.63023470000 1.0000000000 P 1 1.00 0.31384940000 1.0000000000 P 1 1.00 0.15785290000 1.0000000000 P 1 1.00 0.79658200000E-01 1.0000000000 D 2 1.00 110.86571220 0.23711945870 41.883451300 0.97148050020 D 1 1.00 16.815337900 1.0000000000 D 1 1.00 7.1390557000 1.0000000000 D 1 1.00 3.1858809000 1.0000000000 D 1 1.00 1.4837982000 1.0000000000 D 1 1.00 0.71535550000 1.0000000000 D 1 1.00 0.35376180000 1.0000000000 D 1 1.00 0.17768980000 1.0000000000 D 1 1.00 0.89720500000E-01 1.0000000000 F 1 1.00 4.3695835000 0.90767291310 F 1 1.00 1.1183819000 0.41967830880 F 1 1.00 0.53867770000 1.0000000000 F 1 1.00 0.16592400000 1.0000000000 G 1 1.00 0.68448660000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** P 0 S 4 1.00 3184.8068027 0.12778276150 1332.8502381 0.12766335210 583.66215710 0.43878733100 267.05269600 0.61737949570 S 1 1.00 127.44821630 0.62744073090 S 1 1.00 63.311409700 1.0000000000 S 1 1.00 32.659417300 1.0000000000 S 1 1.00 17.447440200 1.0000000000 S 1 1.00 9.6232184000 1.0000000000 S 1 1.00 5.4612796000 1.0000000000 S 1 1.00 3.1771054000 1.0000000000 S 1 1.00 1.8870259000 1.0000000000 S 1 1.00 1.1393644000 1.0000000000 S 1 1.00 0.69617630000 1.0000000000 S 1 1.00 0.42845840000 1.0000000000 S 1 1.00 0.26433060000 1.0000000000 P 2 1.00 516.99040050 0.31907568270 193.43174330 0.94772923810 P 1 1.00 76.117926000 1.0000000000 P 1 1.00 31.407759600 1.0000000000 P 1 1.00 13.539519000 1.0000000000 P 1 1.00 6.0722814000 1.0000000000 P 1 1.00 2.8196165000 1.0000000000 P 1 1.00 1.3482686000 1.0000000000 P 1 1.00 0.65999920000 1.0000000000 P 1 1.00 0.32864820000 1.0000000000 P 1 1.00 0.16536110000 1.0000000000 P 1 1.00 0.83493100000E-01 1.0000000000 D 2 1.00 121.13078620 0.24263641220 45.336815900 0.97011729780 D 1 1.00 18.062322600 1.0000000000 D 1 1.00 7.6218265000 1.0000000000 D 1 1.00 3.3857032000 1.0000000000 D 1 1.00 1.5717380000 1.0000000000 D 1 1.00 0.75614540000 1.0000000000 D 1 1.00 0.37346170000 1.0000000000 D 1 1.00 0.18744900000 1.0000000000 D 1 1.00 0.94597000000E-01 1.0000000000 F 1 1.00 6.0884261000 0.88039792290 F 1 1.00 1.7078374000 0.47423569810 F 1 1.00 0.72972990000 1.0000000000 F 1 1.00 0.25826460000 1.0000000000 G 1 1.00 0.82094560000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** S 0 S 4 1.00 3681.2546546 0.12341736510 1517.4576115 0.13223165500 655.47777570 0.44181606220 296.27992100 0.63000228080 S 1 1.00 139.89368490 0.61251827460 S 1 1.00 68.857461400 1.0000000000 S 1 1.00 35.246371600 1.0000000000 S 1 1.00 18.710436800 1.0000000000 S 1 1.00 10.268200700 1.0000000000 S 1 1.00 5.8052483000 1.0000000000 S 1 1.00 3.3680961000 1.0000000000 S 1 1.00 1.9969333000 1.0000000000 S 1 1.00 1.2045075000 1.0000000000 S 1 1.00 0.73564560000 1.0000000000 S 1 1.00 0.45269780000 1.0000000000 S 1 1.00 0.27928470000 1.0000000000 P 2 1.00 559.06821640 0.31678690640 207.16076030 0.94849673480 P 1 1.00 80.853768600 1.0000000000 P 1 1.00 33.136945000 1.0000000000 P 1 1.00 14.208539100 1.0000000000 P 1 1.00 6.3466236000 1.0000000000 P 1 1.00 2.9386601000 1.0000000000 P 1 1.00 1.4026898000 1.0000000000 P 1 1.00 0.68600930000 1.0000000000 P 1 1.00 0.34150630000 1.0000000000 P 1 1.00 0.17185180000 1.0000000000 P 1 1.00 0.86792600000E-01 1.0000000000 D 2 1.00 141.18113580 0.23918518410 46.755847400 0.97097396860 D 1 1.00 19.311427100 1.0000000000 D 1 1.00 8.5935318000 1.0000000000 D 1 1.00 3.6964401000 1.0000000000 D 1 1.00 1.7159205000 1.0000000000 D 1 1.00 0.82562560000 1.0000000000 D 1 1.00 0.40789130000 1.0000000000 D 1 1.00 0.20480440000 1.0000000000 D 1 1.00 0.10339610000 1.0000000000 F 1 1.00 6.4406970000 1.0000000000 F 1 1.00 1.4844098000 1.0000000000 F 1 1.00 0.76197370000 1.0000000000 F 1 1.00 0.30601450000 1.0000000000 G 1 1.00 0.85880130000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cl 0 S 4 1.00 4314.4923040 0.11395213560 1746.8053292 0.13979051200 742.28921990 0.43542717540 330.60508710 0.64677864890 S 1 1.00 154.06627040 0.59962828300 S 1 1.00 74.966927200 1.0000000000 S 1 1.00 37.995926200 1.0000000000 S 1 1.00 20.002388300 1.0000000000 S 1 1.00 10.901937200 1.0000000000 S 1 1.00 6.1295625000 1.0000000000 S 1 1.00 3.5409446000 1.0000000000 S 1 1.00 2.0925534000 1.0000000000 S 1 1.00 1.2591195000 1.0000000000 S 1 1.00 0.76760920000 1.0000000000 S 1 1.00 0.47169260000 1.0000000000 S 1 1.00 0.29062480000 1.0000000000 P 2 1.00 608.03169010 0.15995124160 222.27188910 0.48790754470 P 1 1.00 85.750427500 0.85811527670 P 1 1.00 34.805163700 1.0000000000 P 1 1.00 14.807711900 1.0000000000 P 1 1.00 6.5744146000 1.0000000000 P 1 1.00 3.0306998000 1.0000000000 P 1 1.00 1.4422826000 1.0000000000 P 1 1.00 0.70407760000 1.0000000000 P 1 1.00 0.35016190000 1.0000000000 P 1 1.00 0.17613150000 1.0000000000 P 1 1.00 0.88932000000E-01 1.0000000000 D 2 1.00 195.87623440 0.20462580500 65.640547600 0.97884027290 D 1 1.00 27.113701200 1.0000000000 D 1 1.00 12.122090900 1.0000000000 D 1 1.00 5.5641243000 1.0000000000 D 1 1.00 2.5442859000 1.0000000000 D 1 1.00 1.1902538000 1.0000000000 D 1 1.00 0.56614650000 1.0000000000 D 1 1.00 0.27202310000 1.0000000000 D 1 1.00 0.13114600000 1.0000000000 F 1 1.00 8.5310850000 1.0000000000 F 1 1.00 2.4197055000 1.0000000000 F 1 1.00 0.89229250000 1.0000000000 F 1 1.00 0.35520240000 1.0000000000 G 1 1.00 1.0319843000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ar 0 S 4 1.00 5263.6806109 0.11395213560 2131.1025016 0.13979051200 905.59284828 0.43542717540 403.33820626 0.64677864890 S 1 1.00 187.96084989 0.59962828300 S 1 1.00 91.459651184 1.0000000000 S 1 1.00 46.355029964 1.0000000000 S 1 1.00 24.402913726 1.0000000000 S 1 1.00 13.300363384 1.0000000000 S 1 1.00 7.4780662500 1.0000000000 S 1 1.00 4.3199524120 1.0000000000 S 1 1.00 2.5529151480 1.0000000000 S 1 1.00 1.5361257900 1.0000000000 S 1 1.00 0.93648322400 1.0000000000 S 1 1.00 0.57546497200 1.0000000000 S 1 1.00 0.35456225600 1.0000000000 P 2 1.00 741.79866192 0.15995124160 271.17170470 0.48790754470 P 1 1.00 104.61552155 0.85811527670 P 1 1.00 42.462299714 1.0000000000 P 1 1.00 18.065408518 1.0000000000 P 1 1.00 8.0207858120 1.0000000000 P 1 1.00 3.6974537560 1.0000000000 P 1 1.00 1.7595847720 1.0000000000 P 1 1.00 0.85897467200 1.0000000000 P 1 1.00 0.42719751800 1.0000000000 P 1 1.00 0.21488043000 1.0000000000 P 1 1.00 0.10849704000 1.0000000000 D 2 1.00 238.96900597 0.20462580500 80.081468072 0.97884027290 D 1 1.00 33.078715464 1.0000000000 D 1 1.00 14.788950898 1.0000000000 D 1 1.00 6.7882316460 1.0000000000 D 1 1.00 3.1040287980 1.0000000000 D 1 1.00 1.4521096360 1.0000000000 D 1 1.00 0.69069873000 1.0000000000 D 1 1.00 0.33186818200 1.0000000000 D 1 1.00 0.15999812000 1.0000000000 F 1 1.00 10.407923700 1.0000000000 F 1 1.00 2.9520407100 1.0000000000 F 1 1.00 1.0885968500 1.0000000000 F 1 1.00 0.43334692800 1.0000000000 G 1 1.00 1.2590208460 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** K 0 S 4 1.00 8556.7117611 0.58244999200E-01 2844.1309483 0.16027104650 1000.6358930 0.48260690130 372.42375120 0.85907583520 S 1 1.00 146.50571650 1.0000000000 S 1 1.00 60.841537500 1.0000000000 S 1 1.00 26.630471400 1.0000000000 S 1 1.00 12.260505700 1.0000000000 S 1 1.00 5.9224570000 1.0000000000 S 1 1.00 2.9926280000 1.0000000000 S 1 1.00 1.5762429000 1.0000000000 S 1 1.00 0.86186480000 1.0000000000 S 1 1.00 0.48695920000 1.0000000000 S 1 1.00 0.28284750000 1.0000000000 S 1 1.00 0.16795210000 1.0000000000 S 1 1.00 0.10134170000 1.0000000000 S 1 1.00 0.61748500000E-01 1.0000000000 S 1 1.00 0.37747400000E-01 1.0000000000 P 4 1.00 1052.6413867 0.10187743430 434.19186590 0.24748061630 184.49004820 0.64811684610 80.607808000 0.71296485660 P 1 1.00 36.144274300 1.0000000000 P 1 1.00 16.596960700 1.0000000000 P 1 1.00 7.7864208000 1.0000000000 P 1 1.00 3.7229718000 1.0000000000 P 1 1.00 1.8094243000 1.0000000000 P 1 1.00 0.89142900000 1.0000000000 P 1 1.00 0.44388920000 1.0000000000 P 1 1.00 0.22274520000 1.0000000000 P 1 1.00 0.11229550000 1.0000000000 P 1 1.00 0.56701100000E-01 1.0000000000 D 3 1.00 245.92482630 0.10213111050 101.57598500 0.36732203880 43.458576900 0.92446944570 D 1 1.00 19.209577200 1.0000000000 D 1 1.00 8.7467662000 1.0000000000 D 1 1.00 4.0894440000 1.0000000000 D 1 1.00 1.9563381000 1.0000000000 D 1 1.00 0.95400030000 1.0000000000 D 1 1.00 0.47232430000 1.0000000000 D 1 1.00 0.23642810000 1.0000000000 D 1 1.00 0.11913610000 1.0000000000 D 1 1.00 0.60166400000E-01 1.0000000000 F 1 1.00 7.2556601000 1.0000000000 F 1 1.00 1.8118642000 1.0000000000 F 1 1.00 0.56214450000 1.0000000000 F 1 1.00 0.24760530000 1.0000000000 F 1 1.00 0.69923000000E-01 1.0000000000 G 1 1.00 5.3806511000 1.0000000000 G 1 1.00 1.7935531000 1.0000000000 G 1 1.00 0.59785110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ca 0 S 4 1.00 8607.0407970 0.93304673100E-01 2377.1114469 0.22163472340 1016.7996376 0.49030177960 426.24795940 0.83772098710 S 1 1.00 186.67611640 1.0000000000 S 1 1.00 85.428409300 1.0000000000 S 1 1.00 40.959701100 1.0000000000 S 1 1.00 20.206722100 1.0000000000 S 1 1.00 9.4283304000 1.0000000000 S 1 1.00 5.5105726000 1.0000000000 S 1 1.00 3.0283137000 1.0000000000 S 1 1.00 1.7139817000 1.0000000000 S 1 1.00 0.99528170000 1.0000000000 S 1 1.00 0.59049080000 1.0000000000 S 1 1.00 0.35634930000 1.0000000000 S 1 1.00 0.21772060000 1.0000000000 S 1 1.00 0.13536080000 1.0000000000 S 1 1.00 0.84369500000E-01 1.0000000000 P 4 1.00 1138.8086874 0.10492245550 474.01597370 0.25063279170 202.99877500 0.65172076050 89.287994000 0.70812042230 P 1 1.00 40.258820000 1.0000000000 P 1 1.00 18.569298900 1.0000000000 P 1 1.00 8.7423026000 1.0000000000 P 1 1.00 4.1909850000 1.0000000000 P 1 1.00 2.0406572000 1.0000000000 P 1 1.00 1.0065546000 1.0000000000 P 1 1.00 0.50155820000 1.0000000000 P 1 1.00 0.25176060000 1.0000000000 P 1 1.00 0.12693310000 1.0000000000 P 1 1.00 0.64092100000E-01 1.0000000000 D 3 1.00 272.63616470 0.10333704740 113.76137110 0.36782241050 49.089723300 0.92413642340 D 1 1.00 21.850638400 1.0000000000 D 1 1.00 10.004316700 1.0000000000 D 1 1.00 4.6969297000 1.0000000000 D 1 1.00 2.2536441000 1.0000000000 D 1 1.00 1.1011330000 1.0000000000 D 1 1.00 0.54579060000 1.0000000000 D 1 1.00 0.27335000000 1.0000000000 D 1 1.00 0.13776500000 1.0000000000 D 1 1.00 0.69577900000E-01 1.0000000000 F 1 1.00 20.718704800 0.78357965670 F 1 1.00 6.5897516000 0.62129133390 F 1 1.00 2.1054414000 1.0000000000 F 1 1.00 0.71674930000 1.0000000000 F 1 1.00 0.26329690000 1.0000000000 G 1 1.00 7.1749170000 1.0000000000 G 1 1.00 2.3916390000 1.0000000000 G 1 1.00 0.79721300000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Sc 0 S 4 1.00 7401.1069718 0.10136123270 3076.1548162 0.10934157160 1328.0304837 0.39031309750 594.96143470 0.59960760670 S 1 1.00 276.29431170 0.68256627890 S 1 1.00 132.83215310 1.0000000000 S 1 1.00 66.015927800 1.0000000000 S 1 1.00 33.860365000 1.0000000000 S 1 1.00 17.890798300 1.0000000000 S 1 1.00 9.7179410000 1.0000000000 S 1 1.00 5.4143983000 1.0000000000 S 1 1.00 3.0867257000 1.0000000000 S 1 1.00 1.7958801000 1.0000000000 S 1 1.00 1.0633404000 1.0000000000 S 1 1.00 0.63885040000 1.0000000000 S 1 1.00 0.38825360000 1.0000000000 S 1 1.00 0.23792000000 1.0000000000 S 1 1.00 0.14652800000 1.0000000000 S 1 1.00 0.90393500000E-01 1.0000000000 P 2 1.00 1209.5774080 0.10986279520 503.56648730 0.26049312760 P 1 1.00 215.68862450 0.66851272260 P 1 1.00 94.882537300 0.68786934540 P 1 1.00 42.786187200 1.0000000000 P 1 1.00 19.736853500 1.0000000000 P 1 1.00 9.2926461000 1.0000000000 P 1 1.00 4.4550541000 1.0000000000 P 1 1.00 2.1693187000 1.0000000000 P 1 1.00 1.0700432000 1.0000000000 P 1 1.00 0.53320140000 1.0000000000 P 1 1.00 0.26764580000 1.0000000000 P 1 1.00 0.13494240000 1.0000000000 P 1 1.00 0.68136200000E-01 1.0000000000 D 2 1.00 295.17422230 0.10490731470 123.07717930 0.37099485380 D 1 1.00 53.077655100 0.92269023720 D 1 1.00 23.614136700 1.0000000000 D 1 1.00 10.807555300 1.0000000000 D 1 1.00 5.0725646000 1.0000000000 D 1 1.00 2.4333752000 1.0000000000 D 1 1.00 1.1887896000 1.0000000000 D 1 1.00 0.58919350000 1.0000000000 D 1 1.00 0.29507740000 1.0000000000 D 1 1.00 0.14871400000 1.0000000000 D 1 1.00 0.75107700000E-01 1.0000000000 F 2 1.00 79.221293200 0.16870458270 28.200961300 0.60310351540 F 1 1.00 12.096463400 0.77961844100 F 1 1.00 5.6401105000 1.0000000000 F 1 1.00 2.6962967000 1.0000000000 F 1 1.00 1.2813308000 1.0000000000 F 1 1.00 0.58143880000 1.0000000000 F 1 1.00 0.32270480000 1.0000000000 F 1 1.00 0.16241240000 1.0000000000 F 1 1.00 0.82826600000E-01 1.0000000000 G 3 1.00 17.888815600 0.10867162460 7.8402560000 0.34976722770 3.4365053000 0.69871768760 G 1 1.00 1.5063762000 0.61452986700 G 1 1.00 0.66034520000 1.0000000000 G 1 1.00 0.28948190000 1.0000000000 G 1 1.00 0.12690420000 1.0000000000 H 1 1.00 4.1350994700 1.0000000000 H 1 1.00 1.5669712533 1.0000000000 H 1 1.00 0.59379440000 1.0000000000 I 1 1.00 2.5455023078 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ti 0 S 4 1.00 7483.6549554 0.11219563360 3143.3098572 0.11488472220 1369.9603810 0.40723251270 618.96156900 0.60995998370 S 1 1.00 289.58317520 0.66054836250 S 1 1.00 140.11465850 1.0000000000 S 1 1.00 70.010802100 1.0000000000 S 1 1.00 36.066959100 1.0000000000 S 1 1.00 19.121763200 1.0000000000 S 1 1.00 10.412369200 1.0000000000 S 1 1.00 5.8106202000 1.0000000000 S 1 1.00 3.3152447000 1.0000000000 S 1 1.00 1.9289551000 1.0000000000 S 1 1.00 1.1414713000 1.0000000000 S 1 1.00 0.68502100000 1.0000000000 S 1 1.00 0.41566550000 1.0000000000 S 1 1.00 0.25424150000 1.0000000000 S 1 1.00 0.15625700000 1.0000000000 S 1 1.00 0.96190400000E-01 1.0000000000 P 2 1.00 1275.6414308 0.15438929110 530.56489100 0.36376500900 P 1 1.00 227.06575330 0.91860707870 P 1 1.00 99.817663600 1.0000000000 P 1 1.00 44.985531800 1.0000000000 P 1 1.00 20.741665600 1.0000000000 P 1 1.00 9.7621623000 1.0000000000 P 1 1.00 4.6788658000 1.0000000000 P 1 1.00 2.2778600000 1.0000000000 P 1 1.00 1.1234417000 1.0000000000 P 1 1.00 0.55977000000 1.0000000000 P 1 1.00 0.28097320000 1.0000000000 P 1 1.00 0.14166070000 1.0000000000 P 1 1.00 0.71528400000E-01 1.0000000000 D 2 1.00 312.21120990 0.27530572600 130.06816520 0.96135672730 D 1 1.00 56.049660900 1.0000000000 D 1 1.00 24.919738300 1.0000000000 D 1 1.00 11.398525700 1.0000000000 D 1 1.00 5.3473043000 1.0000000000 D 1 1.00 2.5640981000 1.0000000000 D 1 1.00 1.2522073000 1.0000000000 D 1 1.00 0.62043580000 1.0000000000 D 1 1.00 0.31064090000 1.0000000000 D 1 1.00 0.15651940000 1.0000000000 D 1 1.00 0.79031000000E-01 1.0000000000 F 2 1.00 85.392186900 0.18000085170 30.350058900 0.63909241820 F 1 1.00 12.891640000 0.74777040220 F 1 1.00 5.8660783000 1.0000000000 F 1 1.00 2.8161869000 1.0000000000 F 1 1.00 1.3447781000 1.0000000000 F 1 1.00 0.62866980000 1.0000000000 F 1 1.00 0.34526080000 1.0000000000 F 1 1.00 0.17377850000 1.0000000000 F 1 1.00 0.89509300000E-01 1.0000000000 G 3 1.00 19.107490900 0.14474470890 7.4952812000 0.49602644430 3.0969354000 0.73922507140 G 1 1.00 1.3349679000 0.43191785050 G 1 1.00 0.59380300000 1.0000000000 G 1 1.00 0.26927990000 1.0000000000 G 1 1.00 0.12291320000 1.0000000000 H 1 1.00 5.0924358243 1.0000000000 H 1 1.00 1.8927645467 1.0000000000 H 1 1.00 0.70350570000 1.0000000000 I 1 1.00 3.1046387849 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** V 0 S 4 1.00 7246.8833410 0.16592394280 3074.4349276 0.15879327990 1352.5188411 0.55778705750 616.41050480 0.79757603900 S 1 1.00 290.71237050 1.0000000000 S 1 1.00 141.70051970 1.0000000000 S 1 1.00 71.280020400 1.0000000000 S 1 1.00 36.944547700 1.0000000000 S 1 1.00 19.694221000 1.0000000000 S 1 1.00 10.776415100 1.0000000000 S 1 1.00 6.0397647000 1.0000000000 S 1 1.00 3.4590999000 1.0000000000 S 1 1.00 2.0193816000 1.0000000000 S 1 1.00 1.1984875000 1.0000000000 S 1 1.00 0.72110040000 1.0000000000 S 1 1.00 0.43857160000 1.0000000000 S 1 1.00 0.26881970000 1.0000000000 S 1 1.00 0.16554650000 1.0000000000 S 1 1.00 0.10210810000 1.0000000000 P 2 1.00 1334.5791028 0.15790534020 553.82554000 0.37004282130 P 1 1.00 236.55796990 0.91549670340 P 1 1.00 103.81806420 1.0000000000 P 1 1.00 46.724004200 1.0000000000 P 1 1.00 21.519248300 1.0000000000 P 1 1.00 10.119321700 1.0000000000 P 1 1.00 4.8468888000 1.0000000000 P 1 1.00 2.3585762000 1.0000000000 P 1 1.00 1.1629044000 1.0000000000 P 1 1.00 0.57933470000 1.0000000000 P 1 1.00 0.29077160000 1.0000000000 P 1 1.00 0.14659800000 1.0000000000 P 1 1.00 0.74021400000E-01 1.0000000000 D 2 1.00 331.18409300 0.27703840200 137.31450980 0.96085884700 D 1 1.00 58.935739000 1.0000000000 D 1 1.00 26.117434700 1.0000000000 D 1 1.00 11.915653000 1.0000000000 D 1 1.00 5.5790656000 1.0000000000 D 1 1.00 2.6715478000 1.0000000000 D 1 1.00 1.3035104000 1.0000000000 D 1 1.00 0.64552410000 1.0000000000 D 1 1.00 0.32312780000 1.0000000000 D 1 1.00 0.16280160000 1.0000000000 D 1 1.00 0.82203100000E-01 1.0000000000 F 2 1.00 93.009121200 0.27383785940 33.189609100 0.96177587140 F 1 1.00 14.194728800 1.0000000000 F 1 1.00 6.5084919000 1.0000000000 F 1 1.00 3.1108199000 1.0000000000 F 1 1.00 1.4661582000 1.0000000000 F 1 1.00 0.65511980000 1.0000000000 F 1 1.00 0.35943830000 1.0000000000 F 1 1.00 0.18085550000 1.0000000000 F 1 1.00 0.93154500000E-01 1.0000000000 G 3 1.00 32.327836200 0.84655265800E-01 12.828130900 0.33184414350 5.7025233000 0.69018933220 G 1 1.00 2.6423158000 0.63745716420 G 1 1.00 1.2696260000 1.0000000000 G 1 1.00 0.63417220000 1.0000000000 G 1 1.00 0.32308320000 1.0000000000 H 1 1.00 5.8639406665 1.0000000000 H 1 1.00 2.0951478556 1.0000000000 H 1 1.00 0.74858270000 1.0000000000 I 1 1.00 3.5051137945 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cr 0 S 4 1.00 8420.8162493 0.15106942110 3506.0680298 0.15983552740 1516.0533452 0.54694735650 680.18718240 0.80776186060 S 1 1.00 316.28841540 1.0000000000 S 1 1.00 152.23862580 1.0000000000 S 1 1.00 75.739045800 1.0000000000 S 1 1.00 38.882347300 1.0000000000 S 1 1.00 20.559963800 1.0000000000 S 1 1.00 11.174887100 1.0000000000 S 1 1.00 6.2293535000 1.0000000000 S 1 1.00 3.5527626000 1.0000000000 S 1 1.00 2.0676498000 1.0000000000 S 1 1.00 1.2245172000 1.0000000000 S 1 1.00 0.73578690000 1.0000000000 S 1 1.00 0.44720090000 1.0000000000 S 1 1.00 0.27405240000 1.0000000000 S 1 1.00 0.16878240000 1.0000000000 S 1 1.00 0.10412230000 1.0000000000 P 2 1.00 1409.6501487 0.15936964490 580.39985860 0.37580898920 P 1 1.00 246.22873860 0.91289042050 P 1 1.00 107.43978120 1.0000000000 P 1 1.00 48.122386400 1.0000000000 P 1 1.00 22.077378200 1.0000000000 P 1 1.00 10.350294500 1.0000000000 P 1 1.00 4.9462592000 1.0000000000 P 1 1.00 2.4030720000 1.0000000000 P 1 1.00 1.1836106000 1.0000000000 P 1 1.00 0.58930130000 1.0000000000 P 1 1.00 0.29569550000 1.0000000000 P 1 1.00 0.14907060000 1.0000000000 P 1 1.00 0.75269900000E-01 1.0000000000 D 2 1.00 350.76509000 0.27710403850 144.05756800 0.96083992000 D 1 1.00 61.338769000 1.0000000000 D 1 1.00 27.005945300 1.0000000000 D 1 1.00 12.257912100 1.0000000000 D 1 1.00 5.7171227000 1.0000000000 D 1 1.00 2.7301298000 1.0000000000 D 1 1.00 1.3297033000 1.0000000000 D 1 1.00 0.65782010000 1.0000000000 D 1 1.00 0.32913100000 1.0000000000 D 1 1.00 0.16580690000 1.0000000000 D 1 1.00 0.83720500000E-01 1.0000000000 F 2 1.00 100.29027630 0.27572359710 35.476343100 0.96123696250 F 1 1.00 15.087961200 1.0000000000 F 1 1.00 6.7782475000 1.0000000000 F 1 1.00 3.2296397000 1.0000000000 F 1 1.00 1.5180096000 1.0000000000 F 1 1.00 0.66572650000 1.0000000000 F 1 1.00 0.36805350000 1.0000000000 F 1 1.00 0.18512240000 1.0000000000 F 1 1.00 0.95352300000E-01 1.0000000000 G 3 1.00 36.770795100 0.75554041900E-01 15.236872700 0.32125415810 6.6534023000 0.69824763400 G 1 1.00 3.0321668000 0.63524608950 G 1 1.00 1.4263419000 1.0000000000 G 1 1.00 0.68417190000 1.0000000000 G 1 1.00 0.33034490000 1.0000000000 H 1 1.00 6.6485094388 1.0000000000 H 1 1.00 2.2860039774 1.0000000000 H 1 1.00 0.78601290000 1.0000000000 I 1 1.00 3.8985278017 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Mn 0 S 4 1.00 9788.4866108 0.13660023300 4008.7557696 0.16334008080 1707.3467639 0.52938590560 755.53022200 0.82122527810 S 1 1.00 346.99674370 1.0000000000 S 1 1.00 165.19176370 1.0000000000 S 1 1.00 81.395927300 1.0000000000 S 1 1.00 41.442134000 1.0000000000 S 1 1.00 21.761540900 1.0000000000 S 1 1.00 11.760767100 1.0000000000 S 1 1.00 6.5264617000 1.0000000000 S 1 1.00 3.7095620000 1.0000000000 S 1 1.00 2.1537198000 1.0000000000 S 1 1.00 1.2735462000 1.0000000000 S 1 1.00 0.76464930000 1.0000000000 S 1 1.00 0.46465560000 1.0000000000 S 1 1.00 0.28481860000 1.0000000000 S 1 1.00 0.17550210000 1.0000000000 S 1 1.00 0.10833220000 1.0000000000 P 2 1.00 1463.0145205 0.39413987870 602.83382780 0.91905046440 P 1 1.00 255.91596090 1.0000000000 P 1 1.00 111.72974550 1.0000000000 P 1 1.00 50.067349400 1.0000000000 P 1 1.00 22.978402400 1.0000000000 P 1 1.00 10.775912200 1.0000000000 P 1 1.00 5.1508015000 1.0000000000 P 1 1.00 2.5028391000 1.0000000000 P 1 1.00 1.2328755000 1.0000000000 P 1 1.00 0.61386510000 1.0000000000 P 1 1.00 0.30802890000 1.0000000000 P 1 1.00 0.15528930000 1.0000000000 P 1 1.00 0.78409900000E-01 1.0000000000 D 2 1.00 369.60918890 0.27884257680 151.25024570 0.96033682500 D 1 1.00 64.206540500 1.0000000000 D 1 1.00 28.198648800 1.0000000000 D 1 1.00 12.774280500 1.0000000000 D 1 1.00 5.9491702000 1.0000000000 D 1 1.00 2.8379600000 1.0000000000 D 1 1.00 1.3812747000 1.0000000000 D 1 1.00 0.68306550000 1.0000000000 D 1 1.00 0.34170200000 1.0000000000 D 1 1.00 0.17213230000 1.0000000000 D 1 1.00 0.86914400000E-01 1.0000000000 F 2 1.00 106.38625990 0.28225855800 37.807641300 0.95933836910 F 1 1.00 16.171535700 1.0000000000 F 1 1.00 7.2306715000 1.0000000000 F 1 1.00 3.4170401000 1.0000000000 F 1 1.00 1.6045253000 1.0000000000 F 1 1.00 0.70733480000 1.0000000000 F 1 1.00 0.38576340000 1.0000000000 F 1 1.00 0.19398950000 1.0000000000 F 1 1.00 0.99919500000E-01 1.0000000000 G 3 1.00 42.507457800 0.81593185200E-01 17.173096300 0.33277631560 7.7297774000 0.68855138800 G 1 1.00 3.6090220000 0.63913962640 G 1 1.00 1.7234279000 1.0000000000 G 1 1.00 0.87056730000 1.0000000000 G 1 1.00 0.43931090000 1.0000000000 H 1 1.00 8.0012528796 1.0000000000 H 1 1.00 2.6007191764 1.0000000000 H 1 1.00 0.84734477000 1.0000000000 I 1 1.00 4.5603442468 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Fe 0 S 4 1.00 10075.767577 0.14076595210 4123.8141279 0.16775467190 1755.2510410 0.53356871690 776.24444640 0.81691354570 S 1 1.00 356.28896950 1.0000000000 S 1 1.00 169.51058970 1.0000000000 S 1 1.00 83.472560000 1.0000000000 S 1 1.00 42.473388400 1.0000000000 S 1 1.00 22.289446200 1.0000000000 S 1 1.00 12.038743900 1.0000000000 S 1 1.00 6.6766745000 1.0000000000 S 1 1.00 3.7926508000 1.0000000000 S 1 1.00 2.2006353000 1.0000000000 S 1 1.00 1.3005078000 1.0000000000 S 1 1.00 0.78037000000 1.0000000000 S 1 1.00 0.47392540000 1.0000000000 S 1 1.00 0.29032740000 1.0000000000 S 1 1.00 0.17878990000 1.0000000000 S 1 1.00 0.11029600000 1.0000000000 P 2 1.00 1528.7316082 0.39391543740 626.35127810 0.91914668480 P 1 1.00 264.59724050 1.0000000000 P 1 1.00 115.03862010 1.0000000000 P 1 1.00 51.371419200 1.0000000000 P 1 1.00 23.510732100 1.0000000000 P 1 1.00 11.001328600 1.0000000000 P 1 1.00 5.2498923000 1.0000000000 P 1 1.00 2.5480226000 1.0000000000 P 1 1.00 1.2541853000 1.0000000000 P 1 1.00 0.62420750000 1.0000000000 P 1 1.00 0.31315830000 1.0000000000 P 1 1.00 0.15786760000 1.0000000000 P 1 1.00 0.79711800000E-01 1.0000000000 D 2 1.00 385.99226310 0.27990362280 156.99926800 0.96002810480 D 1 1.00 66.308046700 1.0000000000 D 1 1.00 29.000408700 1.0000000000 D 1 1.00 13.094271400 1.0000000000 D 1 1.00 6.0830315000 1.0000000000 D 1 1.00 2.8966803000 1.0000000000 D 1 1.00 1.4082242000 1.0000000000 D 1 1.00 0.69593210000 1.0000000000 D 1 1.00 0.34803490000 1.0000000000 D 1 1.00 0.17530930000 1.0000000000 D 1 1.00 0.88518600000E-01 1.0000000000 F 2 1.00 112.41100300 0.28889166410 40.062476500 0.95736179500 F 1 1.00 17.195275900 1.0000000000 F 1 1.00 7.6948910000 1.0000000000 F 1 1.00 3.6191544000 1.0000000000 F 1 1.00 1.6841143000 1.0000000000 F 1 1.00 0.74224540000 1.0000000000 F 1 1.00 0.39759780000 1.0000000000 F 1 1.00 0.19990660000 1.0000000000 F 1 1.00 0.10297590000 1.0000000000 G 3 1.00 46.935837700 0.87702944600E-01 19.023965700 0.34588764800 8.5803671000 0.70400378750 G 1 1.00 4.0100647000 0.61404282880 G 1 1.00 1.9343461000 1.0000000000 G 1 1.00 0.96704210000 1.0000000000 G 1 1.00 0.49258230000 1.0000000000 H 1 1.00 9.3539962852 1.0000000000 H 1 1.00 2.9154343657 1.0000000000 H 1 1.00 0.90867660000 1.0000000000 I 1 1.00 5.2221606857 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Co 0 S 4 1.00 10681.945622 0.13552329820 4311.8060438 0.17551538050 1811.9989277 0.53427667190 792.05259070 0.81570596710 S 1 1.00 359.73086030 1.0000000000 S 1 1.00 169.54159720 1.0000000000 S 1 1.00 82.795918500 1.0000000000 S 1 1.00 41.825610800 1.0000000000 S 1 1.00 21.814586300 1.0000000000 S 1 1.00 11.721831700 1.0000000000 S 1 1.00 6.4738351000 1.0000000000 S 1 1.00 3.6654054000 1.0000000000 S 1 1.00 2.1215801000 1.0000000000 S 1 1.00 1.2516094000 1.0000000000 S 1 1.00 0.75017970000 1.0000000000 S 1 1.00 0.45529730000 1.0000000000 S 1 1.00 0.27883520000 1.0000000000 S 1 1.00 0.17170030000 1.0000000000 S 1 1.00 0.10592240000 1.0000000000 P 2 1.00 1557.7963751 0.39243862140 630.15607020 0.91977819520 P 1 1.00 263.27137260 1.0000000000 P 1 1.00 113.38767640 1.0000000000 P 1 1.00 50.238102000 1.0000000000 P 1 1.00 22.846201700 1.0000000000 P 1 1.00 10.637216400 1.0000000000 P 1 1.00 5.0571995000 1.0000000000 P 1 1.00 2.4480253000 1.0000000000 P 1 1.00 1.2028999000 1.0000000000 P 1 1.00 0.59809880000 1.0000000000 P 1 1.00 0.29992870000 1.0000000000 P 1 1.00 0.15118180000 1.0000000000 P 1 1.00 0.76335900000E-01 1.0000000000 D 2 1.00 392.17544220 0.28142678680 158.05977040 0.95958270290 D 1 1.00 66.244486300 1.0000000000 D 1 1.00 28.791345800 1.0000000000 D 1 1.00 12.935822500 1.0000000000 D 1 1.00 5.9871856000 1.0000000000 D 1 1.00 2.8436179000 1.0000000000 D 1 1.00 1.3801307000 1.0000000000 D 1 1.00 0.68143440000 1.0000000000 D 1 1.00 0.34066860000 1.0000000000 D 1 1.00 0.17159930000 1.0000000000 D 1 1.00 0.86655500000E-01 1.0000000000 F 2 1.00 117.41445380 0.29955181600 41.781685800 0.95408003310 F 1 1.00 17.978471400 1.0000000000 F 1 1.00 7.9363928000 1.0000000000 F 1 1.00 3.6932116000 1.0000000000 F 1 1.00 1.6914194000 1.0000000000 F 1 1.00 0.72996190000 1.0000000000 F 1 1.00 0.38917750000 1.0000000000 F 1 1.00 0.19299360000 1.0000000000 F 1 1.00 0.98037900000E-01 1.0000000000 G 3 1.00 44.977435600 0.12680357770 18.760541600 0.47555476860 8.0865939000 0.87049900330 G 1 1.00 3.5786396000 1.0000000000 G 1 1.00 1.6144489000 1.0000000000 G 1 1.00 0.73692160000 1.0000000000 G 1 1.00 0.33769800000 1.0000000000 H 1 1.00 9.3259890859 1.0000000000 H 1 1.00 2.8245402122 1.0000000000 H 1 1.00 0.85546180000 1.0000000000 I 1 1.00 5.1324098815 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ni 0 S 4 1.00 12568.452328 0.12515013080 5031.5531517 0.17092277490 2098.4934844 0.51805781970 910.98513100 0.82869713720 S 1 1.00 411.19404270 1.0000000000 S 1 1.00 192.73602100 1.0000000000 S 1 1.00 93.673677200 1.0000000000 S 1 1.00 47.127397300 1.0000000000 S 1 1.00 24.495927800 1.0000000000 S 1 1.00 13.126245700 1.0000000000 S 1 1.00 7.2339005000 1.0000000000 S 1 1.00 4.0892890000 1.0000000000 S 1 1.00 2.3644300000 1.0000000000 S 1 1.00 1.3940447000 1.0000000000 S 1 1.00 0.83537850000 1.0000000000 S 1 1.00 0.50705910000 1.0000000000 S 1 1.00 0.31063870000 1.0000000000 S 1 1.00 0.19137440000 1.0000000000 S 1 1.00 0.11812050000 1.0000000000 P 2 1.00 1651.5234335 0.39749632470 673.15399300 0.91760376630 P 1 1.00 283.09073860 1.0000000000 P 1 1.00 122.60824210 1.0000000000 P 1 1.00 54.577349600 1.0000000000 P 1 1.00 24.913518100 1.0000000000 P 1 1.00 11.634173100 1.0000000000 P 1 1.00 5.5434784000 1.0000000000 P 1 1.00 2.6876339000 1.0000000000 P 1 1.00 1.3219852000 1.0000000000 P 1 1.00 0.65769130000 1.0000000000 P 1 1.00 0.32989830000 1.0000000000 P 1 1.00 0.16629910000 1.0000000000 P 1 1.00 0.83969000000E-01 1.0000000000 D 2 1.00 417.59552060 0.28338189590 168.75330100 0.95900714340 D 1 1.00 70.883582100 1.0000000000 D 1 1.00 30.863071400 1.0000000000 D 1 1.00 13.886051200 1.0000000000 D 1 1.00 6.4336096000 1.0000000000 D 1 1.00 3.0577866000 1.0000000000 D 1 1.00 1.4846949000 1.0000000000 D 1 1.00 0.73320040000 1.0000000000 D 1 1.00 0.36655520000 1.0000000000 D 1 1.00 0.18462330000 1.0000000000 D 1 1.00 0.93221500000E-01 1.0000000000 F 2 1.00 132.27406500 0.29045405150 47.418487200 0.95688894020 F 1 1.00 20.435010900 1.0000000000 F 1 1.00 9.1185153000 1.0000000000 F 1 1.00 4.2551704000 1.0000000000 F 1 1.00 1.9454244000 1.0000000000 F 1 1.00 0.85902690000 1.0000000000 F 1 1.00 0.44647560000 1.0000000000 F 1 1.00 0.22041730000 1.0000000000 F 1 1.00 0.11143380000 1.0000000000 G 3 1.00 55.100511900 0.10697581900 21.336895200 0.41915892300 9.5934350000 0.69684773090 G 1 1.00 4.4292164000 0.57207098450 G 1 1.00 2.0409024000 1.0000000000 G 1 1.00 0.98787700000 1.0000000000 G 1 1.00 0.47654720000 1.0000000000 H 1 1.00 11.449128764 1.0000000000 H 1 1.00 3.4665509924 1.0000000000 H 1 1.00 1.0495974000 1.0000000000 I 1 1.00 6.2999197358 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Cu 0 S 4 1.00 13154.773788 0.12483602180 5234.9469050 0.17466952170 2171.2439054 0.52085031890 937.75342990 0.82620909650 S 1 1.00 421.29720250 1.0000000000 S 1 1.00 196.63377300 1.0000000000 S 1 1.00 95.203923000 1.0000000000 S 1 1.00 47.735237700 1.0000000000 S 1 1.00 24.738302000 1.0000000000 S 1 1.00 13.222158000 1.0000000000 S 1 1.00 7.2708750000 1.0000000000 S 1 1.00 4.1026961000 1.0000000000 S 1 1.00 2.3686256000 1.0000000000 S 1 1.00 1.3948246000 1.0000000000 S 1 1.00 0.83503510000 1.0000000000 S 1 1.00 0.50645760000 1.0000000000 S 1 1.00 0.31007380000 1.0000000000 S 1 1.00 0.19092190000 1.0000000000 S 1 1.00 0.11778020000 1.0000000000 P 2 1.00 1699.9508358 0.39833009820 688.60457270 0.91724213430 P 1 1.00 288.03329660 1.0000000000 P 1 1.00 124.17826200 1.0000000000 P 1 1.00 55.065566300 1.0000000000 P 1 1.00 25.058705500 1.0000000000 P 1 1.00 11.673631800 1.0000000000 P 1 1.00 5.5521750000 1.0000000000 P 1 1.00 2.6883929000 1.0000000000 P 1 1.00 1.3212553000 1.0000000000 P 1 1.00 0.65701600000 1.0000000000 P 1 1.00 0.32948950000 1.0000000000 P 1 1.00 0.16608410000 1.0000000000 P 1 1.00 0.83860500000E-01 1.0000000000 D 2 1.00 472.33551230 0.28338189590 155.38595120 0.95900714340 D 1 1.00 64.925930900 1.0000000000 D 1 1.00 29.881915100 1.0000000000 D 1 1.00 14.804201500 1.0000000000 D 1 1.00 6.4439904000 1.0000000000 D 1 1.00 3.0570706000 1.0000000000 D 1 1.00 1.4825524000 1.0000000000 D 1 1.00 0.73163360000 1.0000000000 D 1 1.00 0.36565620000 1.0000000000 D 1 1.00 0.18415490000 1.0000000000 D 1 1.00 0.92984300000E-01 1.0000000000 F 2 1.00 139.11186630 0.29681149600 49.807887700 0.95493608990 F 1 1.00 21.434763900 1.0000000000 F 1 1.00 9.4252553000 1.0000000000 F 1 1.00 4.3346328000 1.0000000000 F 1 1.00 1.9439700000 1.0000000000 F 1 1.00 0.87198350000 1.0000000000 F 1 1.00 0.45251650000 1.0000000000 F 1 1.00 0.22225260000 1.0000000000 F 1 1.00 0.11179000000 1.0000000000 G 3 1.00 58.046159500 0.10697581900 24.533711400 0.41915892300 10.736122100 0.69684773090 G 1 1.00 4.8310946000 1.0000000000 G 1 1.00 2.2187485000 1.0000000000 G 1 1.00 1.0317571000 1.0000000000 G 1 1.00 0.48179710000 1.0000000000 H 1 1.00 7.4301842578 1.0000000000 H 1 1.00 2.6524453098 1.0000000000 H 1 1.00 0.94687640000 1.0000000000 I 1 1.00 4.4393870506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Zn 0 S 4 1.00 13633.685831 0.12135297150 5322.9270430 0.18178498540 2169.1328768 0.52752149860 921.82771570 0.82094381290 S 1 1.00 408.11919630 1.0000000000 S 1 1.00 187.99777220 1.0000000000 S 1 1.00 89.971293900 1.0000000000 S 1 1.00 44.657502500 1.0000000000 S 1 1.00 22.944008100 1.0000000000 S 1 1.00 12.174800500 1.0000000000 S 1 1.00 6.6556733000 1.0000000000 S 1 1.00 3.7382364000 1.0000000000 S 1 1.00 2.1507187000 1.0000000000 S 1 1.00 1.2633873000 1.0000000000 S 1 1.00 0.75513570000 1.0000000000 S 1 1.00 0.45757910000 1.0000000000 S 1 1.00 0.28003350000 1.0000000000 S 1 1.00 0.17240730000 1.0000000000 S 1 1.00 0.10635860000 1.0000000000 P 2 1.00 1755.8281517 0.39008540930 694.02439470 0.92077867780 P 1 1.00 284.19283410 1.0000000000 P 1 1.00 120.32411410 1.0000000000 P 1 1.00 52.558510200 1.0000000000 P 1 1.00 23.628000400 1.0000000000 P 1 1.00 10.902879900 1.0000000000 P 1 1.00 5.1489663000 1.0000000000 P 1 1.00 2.4808533000 1.0000000000 P 1 1.00 1.2154418000 1.0000000000 P 1 1.00 0.60338240000 1.0000000000 P 1 1.00 0.30240390000 1.0000000000 P 1 1.00 0.15243440000 1.0000000000 P 1 1.00 0.76986600000E-01 1.0000000000 D 2 1.00 459.81164380 0.28338189590 190.05553160 0.95900714340 D 1 1.00 80.720176200 1.0000000000 D 1 1.00 35.149680700 1.0000000000 D 1 1.00 15.655005800 1.0000000000 D 1 1.00 7.1130249000 1.0000000000 D 1 1.00 3.2879756000 1.0000000000 D 1 1.00 1.5417514000 1.0000000000 D 1 1.00 0.73112810000 1.0000000000 D 1 1.00 0.34954410000 1.0000000000 D 1 1.00 0.16793520000 1.0000000000 D 1 1.00 0.80815500000E-01 1.0000000000 F 2 1.00 284.50251070 0.72709762400E-01 106.70709050 0.39582957710 F 1 1.00 45.159984800 0.91544100650 F 1 1.00 20.527265400 1.0000000000 F 1 1.00 9.3305750000 1.0000000000 F 1 1.00 4.2411704000 1.0000000000 F 1 1.00 1.8535901000 1.0000000000 F 1 1.00 0.82538840000 1.0000000000 F 1 1.00 0.37517650000 1.0000000000 F 1 1.00 0.65496800000E-01 1.0000000000 G 3 1.00 63.677919600 0.10697581900 26.741171300 0.41915892300 11.706523100 0.69684773090 G 1 1.00 5.2997701000 1.0000000000 G 1 1.00 2.4592898000 1.0000000000 G 1 1.00 1.1585798000 1.0000000000 G 1 1.00 0.54859560000 1.0000000000 H 1 1.00 7.6530892578 1.0000000000 H 1 1.00 2.7320183098 1.0000000000 H 1 1.00 0.97528269000 1.0000000000 I 1 1.00 4.5725686506 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ga 0 S 4 1.00 15084.392895 0.14339727980 6293.1784189 0.15249165500 2720.6741623 0.53779354740 1217.8278876 0.81667717960 S 1 1.00 563.86853570 1.0000000000 S 1 1.00 269.75503360 1.0000000000 S 1 1.00 133.17188140 1.0000000000 S 1 1.00 67.746990400 1.0000000000 S 1 1.00 35.458050300 1.0000000000 S 1 1.00 19.060242700 1.0000000000 S 1 1.00 10.502685100 1.0000000000 S 1 1.00 5.9201047000 1.0000000000 S 1 1.00 3.4060080000 1.0000000000 S 1 1.00 1.9953272000 1.0000000000 S 1 1.00 1.1872425000 1.0000000000 S 1 1.00 0.71560340000 1.0000000000 S 1 1.00 0.43573000000 1.0000000000 S 1 1.00 0.26726470000 1.0000000000 S 1 1.00 0.16465870000 1.0000000000 S 1 1.00 0.10159420000 1.0000000000 P 2 1.00 1858.1588882 0.38307038560 720.06939540 0.92371915630 P 1 1.00 289.80216120 1.0000000000 P 1 1.00 120.89235050 1.0000000000 P 1 1.00 52.153186900 1.0000000000 P 1 1.00 23.208178600 1.0000000000 P 1 1.00 10.623103000 1.0000000000 P 1 1.00 4.9861507000 1.0000000000 P 1 1.00 2.3917971000 1.0000000000 P 1 1.00 1.1683332000 1.0000000000 P 1 1.00 0.57895010000 1.0000000000 P 1 1.00 0.28988280000 1.0000000000 P 1 1.00 0.14605970000 1.0000000000 P 1 1.00 0.73748200000E-01 1.0000000000 D 2 1.00 626.05947320 0.28630709810 266.05991910 0.95813790530 D 1 1.00 116.26815880 1.0000000000 D 1 1.00 52.144046500 1.0000000000 D 1 1.00 23.948561400 1.0000000000 D 1 1.00 11.237719000 1.0000000000 D 1 1.00 5.3743123000 1.0000000000 D 1 1.00 2.6125789000 1.0000000000 D 1 1.00 1.2874019000 1.0000000000 D 1 1.00 0.64121310000 1.0000000000 D 1 1.00 0.32183850000 1.0000000000 D 1 1.00 0.16229110000 1.0000000000 D 1 1.00 0.81964700000E-01 1.0000000000 F 2 1.00 293.62891890 0.18177877790 108.27822690 0.98333945100 F 1 1.00 45.687331000 1.0000000000 F 1 1.00 20.766968200 1.0000000000 F 1 1.00 9.4395308000 1.0000000000 F 1 1.00 4.2906957000 1.0000000000 F 1 1.00 1.8661215000 1.0000000000 F 1 1.00 0.84761480000 1.0000000000 F 1 1.00 0.38527950000 1.0000000000 F 1 1.00 0.60287900000E-01 1.0000000000 G 2 1.00 74.881344200 0.22412126140 31.932708500 0.97456126550 G 1 1.00 14.201305200 1.0000000000 G 1 1.00 6.5335420000 1.0000000000 G 1 1.00 3.0817932000 1.0000000000 G 1 1.00 1.4760161000 1.0000000000 G 1 1.00 0.71057890000 1.0000000000 H 1 1.00 9.3870333000 1.0000000000 H 1 1.00 3.1290111000 1.0000000000 H 1 1.00 1.0430037000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ge 0 S 4 1.00 16034.583407 0.14440644530 6706.0420415 0.15204538110 2905.3506754 0.53794351530 1302.8414702 0.81648377510 S 1 1.00 604.12132590 1.0000000000 S 1 1.00 289.34341170 1.0000000000 S 1 1.00 142.95932520 1.0000000000 S 1 1.00 72.762277100 1.0000000000 S 1 1.00 38.090031800 1.0000000000 S 1 1.00 20.472639600 1.0000000000 S 1 1.00 11.276379500 1.0000000000 S 1 1.00 6.3519255000 1.0000000000 S 1 1.00 3.6510716000 1.0000000000 S 1 1.00 2.1364376000 1.0000000000 S 1 1.00 1.2694976000 1.0000000000 S 1 1.00 0.76402850000 1.0000000000 S 1 1.00 0.46445360000 1.0000000000 S 1 1.00 0.28438900000 1.0000000000 S 1 1.00 0.17489480000 1.0000000000 S 1 1.00 0.10771450000 1.0000000000 P 2 1.00 2729.8036551 0.16277058470 1180.1471294 0.35951671430 P 1 1.00 522.19427510 0.91883266640 P 1 1.00 236.12998610 1.0000000000 P 1 1.00 108.93706240 1.0000000000 P 1 1.00 51.184683800 1.0000000000 P 1 1.00 24.447404000 1.0000000000 P 1 1.00 11.846756700 1.0000000000 P 1 1.00 5.8122820000 1.0000000000 P 1 1.00 2.8810197000 1.0000000000 P 1 1.00 1.4395957000 1.0000000000 P 1 1.00 0.72351650000 1.0000000000 P 1 1.00 0.36489810000 1.0000000000 P 1 1.00 0.18424720000 1.0000000000 D 2 1.00 658.86055710 0.28702693310 279.21347680 0.95792251240 D 1 1.00 121.72490050 1.0000000000 D 1 1.00 54.482822200 1.0000000000 D 1 1.00 24.982431300 1.0000000000 D 1 1.00 11.708074200 1.0000000000 D 1 1.00 5.5939567000 1.0000000000 D 1 1.00 2.7175312000 1.0000000000 D 1 1.00 1.3385340000 1.0000000000 D 1 1.00 0.66651270000 1.0000000000 D 1 1.00 0.33449810000 1.0000000000 D 1 1.00 0.16866900000 1.0000000000 D 1 1.00 0.85185300000E-01 1.0000000000 F 2 1.00 337.88149020 0.65364934000E-01 142.90659740 0.33095492310 F 1 1.00 62.892148200 0.94137997870 F 1 1.00 28.587339500 1.0000000000 F 1 1.00 13.124187300 1.0000000000 F 1 1.00 5.9655395000 1.0000000000 F 1 1.00 2.6345387000 1.0000000000 F 1 1.00 1.1331344000 1.0000000000 F 1 1.00 0.56024970000 1.0000000000 F 1 1.00 0.25465900000 1.0000000000 G 2 1.00 77.889874000 0.22982148260 33.233503700 0.97323280160 G 1 1.00 14.664659400 1.0000000000 G 1 1.00 6.6477295000 1.0000000000 G 1 1.00 3.0735002000 1.0000000000 G 1 1.00 1.4381707000 1.0000000000 G 1 1.00 0.67567950000 1.0000000000 H 1 1.00 9.3945258000 1.0000000000 H 1 1.00 3.1315082000 1.0000000000 H 1 1.00 1.0438362000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** As 0 S 4 1.00 16166.206311 0.14631580410 7549.9401970 0.53595290100E-01 3621.1930419 0.41183298420 1782.2195879 0.47289940380 S 1 1.00 899.21410950 0.76320310360 S 1 1.00 464.63275250 1.0000000000 S 1 1.00 245.59219890 1.0000000000 S 1 1.00 132.63283580 1.0000000000 S 1 1.00 73.089252400 1.0000000000 S 1 1.00 41.040933300 1.0000000000 S 1 1.00 23.447656500 1.0000000000 S 1 1.00 13.608832800 1.0000000000 S 1 1.00 8.0106486000 1.0000000000 S 1 1.00 4.7741266000 1.0000000000 S 1 1.00 2.8755746000 1.0000000000 S 1 1.00 1.7472671000 1.0000000000 S 1 1.00 1.0689953000 1.0000000000 S 1 1.00 0.65725630000 1.0000000000 S 1 1.00 0.40530720000 1.0000000000 S 1 1.00 0.25018710000 1.0000000000 P 2 1.00 2866.0997513 0.16254516450 1234.1755180 0.36166434820 P 1 1.00 544.24440800 0.91802939420 P 1 1.00 245.39382890 1.0000000000 P 1 1.00 112.94198450 1.0000000000 P 1 1.00 52.964946500 1.0000000000 P 1 1.00 25.260048200 1.0000000000 P 1 1.00 12.226959500 1.0000000000 P 1 1.00 5.9941338000 1.0000000000 P 1 1.00 2.9696591000 1.0000000000 P 1 1.00 1.4834623000 1.0000000000 P 1 1.00 0.74546760000 1.0000000000 P 1 1.00 0.37595680000 1.0000000000 P 1 1.00 0.18983100000 1.0000000000 D 2 1.00 689.49304890 0.28877268180 291.75648820 0.95739769070 D 1 1.00 127.03089860 1.0000000000 D 1 1.00 56.797475600 1.0000000000 D 1 1.00 26.021470300 1.0000000000 D 1 1.00 12.186859100 1.0000000000 D 1 1.00 5.8198022000 1.0000000000 D 1 1.00 2.8262531000 1.0000000000 D 1 1.00 1.3917709000 1.0000000000 D 1 1.00 0.69293430000 1.0000000000 D 1 1.00 0.34773960000 1.0000000000 D 1 1.00 0.17534450000 1.0000000000 D 1 1.00 0.88557200000E-01 1.0000000000 F 2 1.00 255.53724480 0.27356107270 113.01203850 0.96185463530 F 1 1.00 51.438740200 1.0000000000 F 1 1.00 24.020590200 1.0000000000 F 1 1.00 11.468873200 1.0000000000 F 1 1.00 5.5784122000 1.0000000000 F 1 1.00 2.7533956000 1.0000000000 F 1 1.00 1.3735143000 1.0000000000 F 1 1.00 0.68958100000 1.0000000000 F 1 1.00 0.34695300000 1.0000000000 G 2 1.00 99.653849300 0.19204238500 37.442909700 0.98138663250 G 1 1.00 16.233159100 1.0000000000 G 1 1.00 7.3807274000 1.0000000000 G 1 1.00 3.4534966000 1.0000000000 G 1 1.00 1.5864066000 1.0000000000 G 1 1.00 0.64556570000 1.0000000000 H 1 1.00 9.6994863000 1.0000000000 H 1 1.00 3.2331621100 1.0000000000 H 1 1.00 1.0777207000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Se 0 S 4 1.00 16815.984018 0.15026093310 7876.3343642 0.51528326100E-01 3787.8461342 0.41831261320 1868.7712507 0.47254509560 S 1 1.00 944.94788730 0.75926423190 S 1 1.00 489.21729790 1.0000000000 S 1 1.00 259.03220620 1.0000000000 S 1 1.00 140.10082300 1.0000000000 S 1 1.00 77.303788900 1.0000000000 S 1 1.00 43.454427700 1.0000000000 S 1 1.00 24.848672100 1.0000000000 S 1 1.00 14.432287600 1.0000000000 S 1 1.00 8.5000817000 1.0000000000 S 1 1.00 5.0679077000 1.0000000000 S 1 1.00 3.0534111000 1.0000000000 S 1 1.00 1.8556719000 1.0000000000 S 1 1.00 1.1354388000 1.0000000000 S 1 1.00 0.69814120000 1.0000000000 S 1 1.00 0.43052460000 1.0000000000 S 1 1.00 0.26575320000 1.0000000000 P 2 1.00 2975.3156289 0.16500430840 1282.6080248 0.36411930490 P 1 1.00 566.13493430 0.91661917390 P 1 1.00 255.46720990 1.0000000000 P 1 1.00 117.65560650 1.0000000000 P 1 1.00 55.204659200 1.0000000000 P 1 1.00 26.339069600 1.0000000000 P 1 1.00 12.753172700 1.0000000000 P 1 1.00 6.2534560000 1.0000000000 P 1 1.00 3.0985677000 1.0000000000 P 1 1.00 1.5479800000 1.0000000000 P 1 1.00 0.77791660000 1.0000000000 P 1 1.00 0.39232500000 1.0000000000 P 1 1.00 0.19809580000 1.0000000000 D 2 1.00 866.57283680 0.21373884750 311.48704580 0.97689083580 D 1 1.00 132.03531990 1.0000000000 D 1 1.00 60.209780500 1.0000000000 D 1 1.00 27.691545600 1.0000000000 D 1 1.00 12.405927900 1.0000000000 D 1 1.00 6.1052246000 1.0000000000 D 1 1.00 2.9644177000 1.0000000000 D 1 1.00 1.4596026000 1.0000000000 D 1 1.00 0.72660830000 1.0000000000 D 1 1.00 0.36459100000 1.0000000000 D 1 1.00 0.18381830000 1.0000000000 D 1 1.00 0.92825200000E-01 1.0000000000 F 2 1.00 271.85445940 0.27739752740 121.69636500 0.96075522990 F 1 1.00 55.785745300 1.0000000000 F 1 1.00 26.115694200 1.0000000000 F 1 1.00 12.449745600 1.0000000000 F 1 1.00 6.0252518000 1.0000000000 F 1 1.00 2.9509252000 1.0000000000 F 1 1.00 1.4577091000 1.0000000000 F 1 1.00 0.72383030000 1.0000000000 F 1 1.00 0.36004470000 1.0000000000 G 2 1.00 100.57878020 0.20006795080 38.140177200 0.97978202430 G 1 1.00 16.554291500 1.0000000000 G 1 1.00 7.4302135000 1.0000000000 G 1 1.00 3.3447284000 1.0000000000 G 1 1.00 1.3351146000 1.0000000000 G 1 1.00 0.61448600000 1.0000000000 H 1 1.00 9.6679431000 1.0000000000 H 1 1.00 3.2226477000 1.0000000000 H 1 1.00 1.0742159000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Br 0 S 4 1.00 18095.306651 0.14506290520 8408.8418054 0.57914268600E-01 4014.7685139 0.41229943020 1967.7342548 0.48231698540 S 1 1.00 989.10621810 0.75695587490 S 1 1.00 509.37696250 1.0000000000 S 1 1.00 268.45069660 1.0000000000 S 1 1.00 144.60619430 1.0000000000 S 1 1.00 79.512228000 1.0000000000 S 1 1.00 44.564895700 1.0000000000 S 1 1.00 25.422121000 1.0000000000 S 1 1.00 14.736715700 1.0000000000 S 1 1.00 8.6663048000 1.0000000000 S 1 1.00 5.1612221000 1.0000000000 S 1 1.00 3.1071865000 1.0000000000 S 1 1.00 1.8873939000 1.0000000000 S 1 1.00 1.1545163000 1.0000000000 S 1 1.00 0.70978000000 1.0000000000 S 1 1.00 0.43768780000 1.0000000000 S 1 1.00 0.27017490000 1.0000000000 P 2 1.00 3076.1003663 0.16516913640 1316.0389161 0.36872103550 P 1 1.00 577.11225560 0.91474802780 P 1 1.00 258.98790940 1.0000000000 P 1 1.00 118.73403350 1.0000000000 P 1 1.00 55.506313200 1.0000000000 P 1 1.00 26.407304600 1.0000000000 P 1 1.00 12.758945400 1.0000000000 P 1 1.00 6.2468981000 1.0000000000 P 1 1.00 3.0923127000 1.0000000000 P 1 1.00 1.5440040000 1.0000000000 P 1 1.00 0.77572730000 1.0000000000 P 1 1.00 0.39119680000 1.0000000000 P 1 1.00 0.19752610000 1.0000000000 D 2 1.00 826.57090330 0.26185277420 298.35450060 0.96510783060 D 1 1.00 133.24663470 1.0000000000 D 1 1.00 63.670862400 1.0000000000 D 1 1.00 29.183414800 1.0000000000 D 1 1.00 13.061101800 1.0000000000 D 1 1.00 6.4290003000 1.0000000000 D 1 1.00 3.1059673000 1.0000000000 D 1 1.00 1.5194996000 1.0000000000 D 1 1.00 0.75074290000 1.0000000000 D 1 1.00 0.37356830000 1.0000000000 D 1 1.00 0.18668630000 1.0000000000 D 1 1.00 0.93428100000E-01 1.0000000000 F 2 1.00 313.25257010 0.22693818380 120.08071100 0.97390916450 F 1 1.00 55.096696300 1.0000000000 F 1 1.00 27.041381900 1.0000000000 F 1 1.00 13.017646500 1.0000000000 F 1 1.00 6.2809991000 1.0000000000 F 1 1.00 2.8802464000 1.0000000000 F 1 1.00 1.3853710000 1.0000000000 F 1 1.00 0.73729230000 1.0000000000 F 1 1.00 0.36492270000 1.0000000000 G 2 1.00 112.13741210 0.19755964640 42.959550200 0.98029086810 G 1 1.00 18.858800200 1.0000000000 G 1 1.00 8.5794370000 1.0000000000 G 1 1.00 3.9274925000 1.0000000000 G 1 1.00 1.6240220000 1.0000000000 G 1 1.00 0.76155100000 1.0000000000 H 1 1.00 9.4347027000 1.0000000000 H 1 1.00 3.1449009000 1.0000000000 H 1 1.00 1.0483003000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Kr 0 S 4 1.00 20628.649582 0.14506290520 9586.0796582 0.57914268600E-01 4576.8361058 0.41229943020 2243.2170505 0.48231698540 S 1 1.00 1127.5810886 0.75695587490 S 1 1.00 580.68973725 1.0000000000 S 1 1.00 306.03379412 1.0000000000 S 1 1.00 164.85106150 1.0000000000 S 1 1.00 90.643939920 1.0000000000 S 1 1.00 50.803981098 1.0000000000 S 1 1.00 28.981217940 1.0000000000 S 1 1.00 16.799855898 1.0000000000 S 1 1.00 9.8795874720 1.0000000000 S 1 1.00 5.8837931940 1.0000000000 S 1 1.00 3.5421926100 1.0000000000 S 1 1.00 2.1516290460 1.0000000000 S 1 1.00 1.3161485820 1.0000000000 S 1 1.00 0.80914920000 1.0000000000 S 1 1.00 0.49896409200 1.0000000000 S 1 1.00 0.30799938600 1.0000000000 P 2 1.00 3506.7544176 0.16516913640 1500.2843644 0.36872103550 P 1 1.00 657.90797138 0.91474802780 P 1 1.00 295.24621672 1.0000000000 P 1 1.00 135.35679819 1.0000000000 P 1 1.00 63.277197048 1.0000000000 P 1 1.00 30.104327244 1.0000000000 P 1 1.00 14.545197756 1.0000000000 P 1 1.00 7.1214638340 1.0000000000 P 1 1.00 3.5252364780 1.0000000000 P 1 1.00 1.7601645600 1.0000000000 P 1 1.00 0.88432912200 1.0000000000 P 1 1.00 0.44596435200 1.0000000000 P 1 1.00 0.22517975400 1.0000000000 D 2 1.00 942.29082976 0.26185277420 340.12413068 0.96510783060 D 1 1.00 151.90116356 1.0000000000 D 1 1.00 72.584783136 1.0000000000 D 1 1.00 33.269092872 1.0000000000 D 1 1.00 14.889656052 1.0000000000 D 1 1.00 7.3290603420 1.0000000000 D 1 1.00 3.5408027220 1.0000000000 D 1 1.00 1.7322295440 1.0000000000 D 1 1.00 0.85584690600 1.0000000000 D 1 1.00 0.42586786200 1.0000000000 D 1 1.00 0.21282238200 1.0000000000 D 1 1.00 0.10650803400 1.0000000000 F 2 1.00 357.10792991 0.22693818380 136.89201054 0.97390916450 F 1 1.00 62.810233782 1.0000000000 F 1 1.00 30.827175366 1.0000000000 F 1 1.00 14.840117010 1.0000000000 F 1 1.00 7.1603389740 1.0000000000 F 1 1.00 3.2834808960 1.0000000000 F 1 1.00 1.5793229400 1.0000000000 F 1 1.00 0.84051322200 1.0000000000 F 1 1.00 0.41601187800 1.0000000000 G 2 1.00 127.83664979 0.19755964640 48.973887228 0.98029086810 G 1 1.00 21.499032228 1.0000000000 G 1 1.00 9.7805581800 1.0000000000 G 1 1.00 4.4773414500 1.0000000000 G 1 1.00 1.8513850800 1.0000000000 G 1 1.00 0.86816814000 1.0000000000 H 1 1.00 10.755561078 1.0000000000 H 1 1.00 3.5851870260 1.0000000000 H 1 1.00 1.1950623420 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rb 0 S 2 1.00 9.5346795000 0.12225820470 4.8140494000 -0.99249832810 S 1 1.00 2.5266538000 1.0000000000 S 1 1.00 1.3740211000 1.0000000000 S 1 1.00 0.77135760000 1.0000000000 S 1 1.00 0.44520580000 1.0000000000 S 1 1.00 0.26301080000 1.0000000000 S 1 1.00 0.15827560000 1.0000000000 S 1 1.00 0.96534000000E-01 1.0000000000 S 1 1.00 0.59358200000E-01 1.0000000000 S 1 1.00 0.36598600000E-01 1.0000000000 P 2 1.00 13.302411500 0.68175631000E-02 5.9531249000 -0.18169532550 P 1 1.00 2.7813521000 0.98333124100 P 1 1.00 1.3509777000 1.0000000000 P 1 1.00 0.67897790000 1.0000000000 P 1 1.00 0.35121430000 1.0000000000 P 1 1.00 0.18589740000 1.0000000000 P 1 1.00 0.10005750000 1.0000000000 P 1 1.00 0.54406400000E-01 1.0000000000 P 1 1.00 0.29684900000E-01 1.0000000000 D 2 1.00 6.5097165000 0.12139937060 3.1193471000 -0.99260374410 D 1 1.00 1.5396996000 1.0000000000 D 1 1.00 0.77916630000 1.0000000000 D 1 1.00 0.40219040000 1.0000000000 D 1 1.00 0.21061420000 1.0000000000 D 1 1.00 0.11126020000 1.0000000000 D 1 1.00 0.58947500000E-01 1.0000000000 F 1 1.00 0.79079850000 0.91315159890 F 1 1.00 0.31905040000 0.40762011410 F 1 1.00 0.70411300000E-01 1.0000000000 G 1 1.00 0.90732009000 1.0000000000 G 1 1.00 0.32440031000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sr 0 S 2 1.00 5.3293264000 0.82127224840 3.2886020000 -0.57053649660 S 1 1.00 2.0293587000 1.0000000000 S 1 1.00 1.2523157000 1.0000000000 S 1 1.00 0.77281460000 1.0000000000 S 1 1.00 0.47691650000 1.0000000000 S 1 1.00 0.29431600000 1.0000000000 S 1 1.00 0.18163050000 1.0000000000 S 1 1.00 0.11208990000 1.0000000000 S 1 1.00 0.69174400000E-01 1.0000000000 S 1 1.00 0.42689900000E-01 1.0000000000 P 2 1.00 13.723756100 0.18118277670 7.6217887000 -0.98344944020 P 1 1.00 4.2330144000 1.0000000000 P 1 1.00 2.3509875000 1.0000000000 P 1 1.00 1.3057423000 1.0000000000 P 1 1.00 0.72522030000 1.0000000000 P 1 1.00 0.40279730000 1.0000000000 P 1 1.00 0.22372070000 1.0000000000 P 1 1.00 0.12425890000 1.0000000000 P 1 1.00 0.69016000000E-01 1.0000000000 D 2 1.00 7.6111904000 0.11586698470 3.5334978000 -0.99326473910 D 1 1.00 1.7186455000 1.0000000000 D 1 1.00 0.86986100000 1.0000000000 D 1 1.00 0.45461860000 1.0000000000 D 1 1.00 0.24326420000 1.0000000000 D 1 1.00 0.13205880000 1.0000000000 D 1 1.00 0.72038200000E-01 1.0000000000 F 1 1.00 1.2064167000 0.78345164520 F 1 1.00 0.53935650000 0.62145274930 F 1 1.00 0.24453740000 1.0000000000 G 1 1.00 1.1921137500 1.0000000000 G 1 1.00 0.39737120000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Y 0 S 3 1.00 29.069272700 0.61894993000E-02 17.937801400 -0.50561890100E-01 11.069091500 0.27832141500 S 1 1.00 6.8306451000 -0.95802407210 S 1 1.00 4.2151955000 -0.46176320100E-01 S 1 1.00 2.6012328000 1.0000000000 S 1 1.00 1.6052605000 1.0000000000 S 1 1.00 0.99063990000 1.0000000000 S 1 1.00 0.61134940000 1.0000000000 S 1 1.00 0.37728160000 1.0000000000 S 1 1.00 0.23283260000 1.0000000000 S 1 1.00 0.14368880000 1.0000000000 S 1 1.00 0.88675200000E-01 1.0000000000 P 3 1.00 49.663355000 0.62102523000E-02 27.581345300 -0.31888912400E-01 15.318030700 0.11732808690 P 1 1.00 8.5074160000 -0.43304119700 P 1 1.00 4.7249672000 0.65511351960 P 1 1.00 2.6242516000 0.60702573930 P 1 1.00 1.4575277000 1.0000000000 P 1 1.00 0.80952830000 1.0000000000 P 1 1.00 0.44962470000 1.0000000000 P 1 1.00 0.24972990000 1.0000000000 P 1 1.00 0.13870500000 1.0000000000 P 1 1.00 0.77039600000E-01 1.0000000000 D 2 1.00 16.661479800 0.52904818700E-01 9.2533179000 -0.28805596840 D 1 1.00 5.1391386000 0.89781054470 D 1 1.00 2.8542428000 0.32887849580 D 1 1.00 1.5852510000 1.0000000000 D 1 1.00 0.88046180000 1.0000000000 D 1 1.00 0.48902060000 1.0000000000 D 1 1.00 0.27161070000 1.0000000000 D 1 1.00 0.15085800000 1.0000000000 D 1 1.00 0.83789600000E-01 1.0000000000 F 2 1.00 15.688602100 0.35030446000E-02 8.3260472000 -0.18549980600E-01 F 1 1.00 4.4187848000 0.14164133040 F 1 1.00 2.3448821000 -0.31799844550 F 1 1.00 1.1839648000 -0.85990002170 F 1 1.00 0.56879370000 -0.37286767320 F 1 1.00 0.30184780000 1.0000000000 F 1 1.00 0.15241110000 1.0000000000 F 1 1.00 0.80882200000E-01 1.0000000000 G 1 1.00 2.5096221000 0.11643007970 G 1 1.00 1.2671094000 0.48964455510 G 1 1.00 0.63977930000 0.66726907690 G 1 1.00 0.32303800000 0.54903936580 G 1 1.00 0.17143060000 1.0000000000 G 1 1.00 0.90986800000E-01 1.0000000000 H 1 1.00 1.4404342592 1.0000000000 H 1 1.00 0.42320717860 1.0000000000 H 1 1.00 0.12434050000 1.0000000000 I 1 1.00 0.70251630000 1.0000000000 I 1 1.00 0.20640299430 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Zr 0 S 3 1.00 10.140566400 0.88736807200E-01 6.2574482000 -0.63913005350 3.8613576000 0.76396240340 S 1 1.00 2.3828120000 1.0000000000 S 1 1.00 1.4704348000 1.0000000000 S 1 1.00 0.90741780000 1.0000000000 S 1 1.00 0.55998130000 1.0000000000 S 1 1.00 0.34557620000 1.0000000000 S 1 1.00 0.21326400000 1.0000000000 S 1 1.00 0.13161150000 1.0000000000 S 1 1.00 0.81221600000E-01 1.0000000000 S 1 1.00 0.50124600000E-01 1.0000000000 S 1 1.00 0.30933600000E-01 1.0000000000 P 3 1.00 51.030833600 0.13355930300E-01 28.340796600 -0.69479547800E-01 15.739812100 0.25759042160 P 1 1.00 8.7416674000 -0.96366041020 P 1 1.00 4.8550690000 1.0000000000 P 1 1.00 2.6965102000 1.0000000000 P 1 1.00 1.4976607000 1.0000000000 P 1 1.00 0.83181860000 1.0000000000 P 1 1.00 0.46200510000 1.0000000000 P 1 1.00 0.25660620000 1.0000000000 P 1 1.00 0.14252420000 1.0000000000 P 1 1.00 0.79160900000E-01 1.0000000000 D 2 1.00 17.117652700 0.37203766000E-01 9.5066635000 -0.26480042960 D 1 1.00 5.2798425000 0.94778983960 D 1 1.00 2.9323888000 -0.17375566790 D 1 1.00 1.6286534000 1.0000000000 D 1 1.00 0.90456790000 1.0000000000 D 1 1.00 0.50240950000 1.0000000000 D 1 1.00 0.27904710000 1.0000000000 D 1 1.00 0.15498830000 1.0000000000 D 1 1.00 0.86083700000E-01 1.0000000000 F 2 1.00 13.579958400 0.16395346900E-01 7.3343668000 -0.58300197000E-01 F 1 1.00 4.0210026000 -0.91815076300E-01 F 1 1.00 2.0302320000 0.70055330850 F 1 1.00 1.0775168000 0.70507257310 F 1 1.00 0.57188340000 1.0000000000 F 1 1.00 0.30348750000 1.0000000000 F 1 1.00 0.15323900000 1.0000000000 F 1 1.00 0.81321500000E-01 1.0000000000 G 1 1.00 4.0701890000 1.0000000000 G 1 1.00 1.9340867000 1.0000000000 G 1 1.00 0.92330320000 1.0000000000 G 1 1.00 0.45661780000 1.0000000000 G 1 1.00 0.23987950000 1.0000000000 G 1 1.00 0.10534020000 1.0000000000 H 1 1.00 2.2964877252 1.0000000000 H 1 1.00 1.1057649858 1.0000000000 H 1 1.00 0.53242880000 1.0000000000 I 1 1.00 0.91659021420 1.0000000000 I 1 1.00 0.44134066900 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nb 0 S 3 1.00 10.445925700 0.69295718700E-01 6.4458765000 -0.54193406960 3.9776333000 0.83755929200 S 1 1.00 2.4545647000 1.0000000000 S 1 1.00 1.5147135000 1.0000000000 S 1 1.00 0.93474250000 1.0000000000 S 1 1.00 0.57684390000 1.0000000000 S 1 1.00 0.35598250000 1.0000000000 S 1 1.00 0.21968590000 1.0000000000 S 1 1.00 0.13557460000 1.0000000000 S 1 1.00 0.83667400000E-01 1.0000000000 S 1 1.00 0.51634000000E-01 1.0000000000 S 1 1.00 0.31865100000E-01 1.0000000000 P 3 1.00 51.649358200 0.63876253000E-02 28.684304200 -0.34242154100E-01 15.930588100 0.18348195420 P 1 1.00 8.8476217000 -0.98240574390 P 1 1.00 4.9139154000 1.0000000000 P 1 1.00 2.7291936000 1.0000000000 P 1 1.00 1.5158132000 1.0000000000 P 1 1.00 0.84190070000 1.0000000000 P 1 1.00 0.46760490000 1.0000000000 P 1 1.00 0.25971640000 1.0000000000 P 1 1.00 0.14425170000 1.0000000000 P 1 1.00 0.80120400000E-01 1.0000000000 D 2 1.00 17.419079000 0.28374136500E-01 9.6740673000 -0.23232477930 D 1 1.00 5.3728157000 0.85305759750 D 1 1.00 2.9840255000 -0.46638271910 D 1 1.00 1.6573325000 1.0000000000 D 1 1.00 0.92049650000 1.0000000000 D 1 1.00 0.51125650000 1.0000000000 D 1 1.00 0.28396080000 1.0000000000 D 1 1.00 0.15771750000 1.0000000000 D 1 1.00 0.87599500000E-01 1.0000000000 F 2 1.00 15.115294700 0.22459531200E-01 8.0217891000 -0.80554868500E-01 F 1 1.00 4.2573095000 -0.55579057100E-01 F 1 1.00 2.1495450000 0.76154379460 F 1 1.00 1.1408405000 0.64028782580 F 1 1.00 0.60549190000 1.0000000000 F 1 1.00 0.32132290000 1.0000000000 F 1 1.00 0.16224460000 1.0000000000 F 1 1.00 0.86100600000E-01 1.0000000000 G 1 1.00 4.7948284000 1.0000000000 G 1 1.00 2.2705538000 1.0000000000 G 1 1.00 1.0823993000 1.0000000000 G 1 1.00 0.51847090000 1.0000000000 G 1 1.00 0.24906620000 1.0000000000 G 1 1.00 0.11976330000 1.0000000000 H 1 1.00 2.6601892559 1.0000000000 H 1 1.00 1.1823321177 1.0000000000 H 1 1.00 0.52549240000 1.0000000000 I 1 1.00 1.8753468691 1.0000000000 I 1 1.00 0.63608850000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Mo 0 S 3 1.00 19.244093500 0.89017767100E-01 11.874969600 -0.51332129000E-01 7.3278280000 -0.99470641380 S 1 1.00 4.5219423000 1.0000000000 S 1 1.00 2.7904935000 1.0000000000 S 1 1.00 1.7220372000 1.0000000000 S 1 1.00 1.0626954000 1.0000000000 S 1 1.00 0.65581170000 1.0000000000 S 1 1.00 0.40471820000 1.0000000000 S 1 1.00 0.24976350000 1.0000000000 S 1 1.00 0.15413700000 1.0000000000 S 1 1.00 0.95123100000E-01 1.0000000000 S 1 1.00 0.58703700000E-01 1.0000000000 P 3 1.00 55.309586900 0.62934612000E-02 30.717071300 -0.33988999900E-01 17.059539100 0.18358407980 P 1 1.00 9.4746250000 -0.98239606360 P 1 1.00 5.2621492000 1.0000000000 P 1 1.00 2.9226030000 1.0000000000 P 1 1.00 1.6232342000 1.0000000000 P 1 1.00 0.90156360000 1.0000000000 P 1 1.00 0.50074260000 1.0000000000 P 1 1.00 0.27812170000 1.0000000000 P 1 1.00 0.15447440000 1.0000000000 P 1 1.00 0.85798300000E-01 1.0000000000 D 2 1.00 9.6300117000 0.18087530870 5.3482381000 -0.98350603590 D 1 1.00 2.9703223000 1.0000000000 D 1 1.00 1.6496969000 1.0000000000 D 1 1.00 0.91624430000 1.0000000000 D 1 1.00 0.50888980000 1.0000000000 D 1 1.00 0.28264440000 1.0000000000 D 1 1.00 0.15698570000 1.0000000000 D 1 1.00 0.87193000000E-01 1.0000000000 D 1 1.00 0.48428800000E-01 1.0000000000 F 2 1.00 18.833031100 0.16803697200E-01 9.5085489000 -0.55424698000E-01 F 1 1.00 4.8008444000 -0.13570254310 F 1 1.00 2.4239795000 0.80561762550 F 1 1.00 1.2239023000 0.57376894300 F 1 1.00 0.64957630000 1.0000000000 F 1 1.00 0.34471760000 1.0000000000 F 1 1.00 0.17405720000 1.0000000000 F 1 1.00 0.92369400000E-01 1.0000000000 G 1 1.00 5.4241407000 0.36404733700E-01 G 1 1.00 2.5727409000 -0.66555942500 G 1 1.00 1.2203011000 -0.74545646900 G 1 1.00 0.57881810000 1.0000000000 G 1 1.00 0.27454890000 1.0000000000 G 1 1.00 0.13022610000 1.0000000000 H 1 1.00 3.1098489738 1.0000000000 H 1 1.00 1.4334019474 1.0000000000 H 1 1.00 0.66068840000 1.0000000000 I 1 1.00 2.1682827876 1.0000000000 I 1 1.00 0.77200630000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tc 0 S 3 1.00 20.080465100 0.78824279000E-02 12.391070100 0.12320487560 7.6463043000 -0.99234995140 S 1 1.00 4.7184714000 1.0000000000 S 1 1.00 2.9117717000 1.0000000000 S 1 1.00 1.7968790000 1.0000000000 S 1 1.00 1.1088814000 1.0000000000 S 1 1.00 0.68431400000 1.0000000000 S 1 1.00 0.42230780000 1.0000000000 S 1 1.00 0.26061850000 1.0000000000 S 1 1.00 0.16083600000 1.0000000000 S 1 1.00 0.10024990000 1.0000000000 S 1 1.00 0.50553700000E-01 1.0000000000 P 3 1.00 55.162513600 0.78295291000E-02 30.635391700 -0.28438549600E-01 17.014176200 0.13131831580 P 1 1.00 9.4494311000 -0.99090133080 P 1 1.00 5.2481566000 1.0000000000 P 1 1.00 2.9148315000 1.0000000000 P 1 1.00 1.6189179000 1.0000000000 P 1 1.00 0.89916630000 1.0000000000 P 1 1.00 0.49941110000 1.0000000000 P 1 1.00 0.27738210000 1.0000000000 P 1 1.00 0.15406360000 1.0000000000 P 1 1.00 0.85570100000E-01 1.0000000000 D 2 1.00 10.031509200 0.14019487730 5.5712185000 -0.99012392980 D 1 1.00 3.0941619000 1.0000000000 D 1 1.00 1.7184766000 1.0000000000 D 1 1.00 0.95444460000 1.0000000000 D 1 1.00 0.53010660000 1.0000000000 D 1 1.00 0.29442850000 1.0000000000 D 1 1.00 0.16353080000 1.0000000000 D 1 1.00 0.90828200000E-01 1.0000000000 D 1 1.00 0.50447900000E-01 1.0000000000 F 2 1.00 20.799549200 0.10801159550 10.501418000 -0.32664782210 F 1 1.00 5.3021417000 -0.93895404340 F 1 1.00 2.6770880000 1.0000000000 F 1 1.00 1.3517004000 1.0000000000 F 1 1.00 0.68250100000 1.0000000000 F 1 1.00 0.36219010000 1.0000000000 F 1 1.00 0.18287960000 1.0000000000 F 1 1.00 0.97051300000E-01 1.0000000000 G 1 1.00 5.8928531000 0.32874487600E-01 G 1 1.00 2.6977834000 -0.72173446250 G 1 1.00 1.2350907000 -0.69138891640 G 1 1.00 0.56545490000 1.0000000000 G 1 1.00 0.25888180000 1.0000000000 G 1 1.00 0.11852400000 1.0000000000 H 1 1.00 3.6896895342 1.0000000000 H 1 1.00 1.6637772958 1.0000000000 H 1 1.00 0.75024060000 1.0000000000 I 1 1.00 2.7751992433 1.0000000000 I 1 1.00 0.95962450000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ru 0 S 3 1.00 21.190796400 0.18569573100E-01 13.076223200 0.84919807400E-01 8.0690998000 -0.99621473450 S 1 1.00 4.9793750000 1.0000000000 S 1 1.00 3.0727755000 1.0000000000 S 1 1.00 1.8962358000 1.0000000000 S 1 1.00 1.1701960000 1.0000000000 S 1 1.00 0.72215260000 1.0000000000 S 1 1.00 0.44565890000 1.0000000000 S 1 1.00 0.27502920000 1.0000000000 S 1 1.00 0.16972930000 1.0000000000 S 1 1.00 0.10474560000 1.0000000000 S 1 1.00 0.64642100000E-01 1.0000000000 P 3 1.00 59.777294300 0.27582794000E-02 33.198284700 -0.11283131500E-01 18.437546700 -0.83664170300E-01 P 1 1.00 10.239950700 0.99642630910 P 1 1.00 5.6872065000 1.0000000000 P 1 1.00 3.1586802000 1.0000000000 P 1 1.00 1.7543532000 1.0000000000 P 1 1.00 0.97438860000 1.0000000000 P 1 1.00 0.54119080000 1.0000000000 P 1 1.00 0.30058740000 1.0000000000 P 1 1.00 0.16695230000 1.0000000000 P 1 1.00 0.92728700000E-01 1.0000000000 D 2 1.00 11.099656500 0.13394767170 6.0268465000 -0.99098840620 D 1 1.00 3.2897082000 1.0000000000 D 1 1.00 1.8039154000 1.0000000000 D 1 1.00 0.99304130000 1.0000000000 D 1 1.00 0.54841330000 1.0000000000 D 1 1.00 0.30362150000 1.0000000000 D 1 1.00 0.16839640000 1.0000000000 D 1 1.00 0.93497400000E-01 1.0000000000 D 1 1.00 0.51930400000E-01 1.0000000000 F 2 1.00 22.601536660 0.10801159550 12.110284600 -0.32664782210 F 1 1.00 6.4888647000 1.0000000000 F 1 1.00 3.0480059000 1.0000000000 F 1 1.00 1.4899979000 1.0000000000 F 1 1.00 0.66044410000 1.0000000000 F 1 1.00 0.36245940000 1.0000000000 F 1 1.00 0.18209620000 1.0000000000 F 1 1.00 0.97478800000E-01 1.0000000000 G 1 1.00 6.6553623000 0.44354986000E-01 G 1 1.00 3.0752028000 -0.71878611420 G 1 1.00 1.4209739000 -0.69381493010 G 1 1.00 0.65660740000 1.0000000000 G 1 1.00 0.30341000000 1.0000000000 G 1 1.00 0.14020240000 1.0000000000 H 1 1.00 4.3021889116 1.0000000000 H 1 1.00 1.8689379626 1.0000000000 H 1 1.00 0.81189580000 1.0000000000 I 1 1.00 2.9845462582 1.0000000000 I 1 1.00 0.98194130000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Rh 0 S 3 1.00 22.115812100 0.36594078100E-01 13.647023500 0.42157505100E-01 8.4213303000 -0.99844059320 S 1 1.00 5.1967335000 1.0000000000 S 1 1.00 3.2069076000 1.0000000000 S 1 1.00 1.9790098000 1.0000000000 S 1 1.00 1.2212772000 1.0000000000 S 1 1.00 0.75367580000 1.0000000000 S 1 1.00 0.46511270000 1.0000000000 S 1 1.00 0.28703470000 1.0000000000 S 1 1.00 0.17713830000 1.0000000000 S 1 1.00 0.10931800000 1.0000000000 S 1 1.00 0.67463800000E-01 1.0000000000 P 3 1.00 61.825854200 0.22638352100E-01 34.335985400 -0.96606487100E-01 19.069398900 0.77235423200E-01 P 1 1.00 10.590872500 0.99206319410 P 1 1.00 5.8821063000 1.0000000000 P 1 1.00 3.2669278000 1.0000000000 P 1 1.00 1.8144746000 1.0000000000 P 1 1.00 1.0077808000 1.0000000000 P 1 1.00 0.55973730000 1.0000000000 P 1 1.00 0.31088840000 1.0000000000 P 1 1.00 0.17267370000 1.0000000000 P 1 1.00 0.95906500000E-01 1.0000000000 D 2 1.00 12.442076800 0.13141365970 6.5758313000 -0.99132761990 D 1 1.00 3.5153400000 1.0000000000 D 1 1.00 1.8981390000 1.0000000000 D 1 1.00 1.0337097000 1.0000000000 D 1 1.00 0.56692860000 1.0000000000 D 1 1.00 0.31264570000 1.0000000000 D 1 1.00 0.17309910000 1.0000000000 D 1 1.00 0.96066400000E-01 1.0000000000 D 1 1.00 0.53357300000E-01 1.0000000000 F 2 1.00 14.445846400 0.52150940000E-03 7.0648583000 0.99999986400 F 1 1.00 3.3361511000 1.0000000000 F 1 1.00 1.6177066000 1.0000000000 F 1 1.00 0.68513030000 1.0000000000 F 1 1.00 0.37819810000 1.0000000000 F 1 1.00 0.18947840000 1.0000000000 F 1 1.00 0.10136770000 1.0000000000 F 1 1.00 0.55496100000E-01 1.0000000000 G 1 1.00 17.887411300 1.0000000000 G 1 1.00 3.3589032000 1.0000000000 G 1 1.00 1.5443903000 1.0000000000 G 1 1.00 0.71010730000 1.0000000000 G 1 1.00 0.32650910000 1.0000000000 G 1 1.00 0.11613800000 1.0000000000 H 1 1.00 4.8812211669 1.0000000000 H 1 1.00 2.0408373667 1.0000000000 H 1 1.00 0.85327360000 1.0000000000 I 1 1.00 3.5555108989 1.0000000000 I 1 1.00 1.1115830000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pd 0 S 3 1.00 37.955322200 0.34618844200E-01 23.421123800 -0.18525037730 14.452750100 0.19855029700 S 1 1.00 8.9186730000 0.96180123360 S 1 1.00 5.5037188000 1.0000000000 S 1 1.00 3.3963915000 1.0000000000 S 1 1.00 2.0959650000 1.0000000000 S 1 1.00 1.2934640000 1.0000000000 S 1 1.00 0.79822990000 1.0000000000 S 1 1.00 0.49261110000 1.0000000000 S 1 1.00 0.30400610000 1.0000000000 S 1 1.00 0.18761230000 1.0000000000 S 1 1.00 0.11578200000 1.0000000000 P 3 1.00 61.868317100 0.54165888500E-01 34.359567900 -0.26605836620 19.082496100 0.60682315240 P 1 1.00 10.598146500 0.74702387110 P 1 1.00 5.8861462000 1.0000000000 P 1 1.00 3.2691716000 1.0000000000 P 1 1.00 1.8157208000 1.0000000000 P 1 1.00 1.0084730000 1.0000000000 P 1 1.00 0.56012180000 1.0000000000 P 1 1.00 0.31110200000 1.0000000000 P 1 1.00 0.17279230000 1.0000000000 P 1 1.00 0.95972400000E-01 1.0000000000 D 2 1.00 20.533775400 0.78198698100E-01 11.403882200 -0.63265823900E-01 D 1 1.00 6.3335261000 -0.99492833870 D 1 1.00 3.5175975000 1.0000000000 D 1 1.00 1.9536793000 1.0000000000 D 1 1.00 1.0850900000 1.0000000000 D 1 1.00 0.60267400000 1.0000000000 D 1 1.00 0.33473570000 1.0000000000 D 1 1.00 0.18591890000 1.0000000000 D 1 1.00 0.10326320000 1.0000000000 F 2 1.00 22.745316700 0.21070402570 11.483810300 -0.96522099700 F 1 1.00 6.0939129000 0.15476511410 F 1 1.00 3.0768587000 1.0000000000 F 1 1.00 1.4781500000 1.0000000000 F 1 1.00 0.74634790000 1.0000000000 F 1 1.00 0.39607240000 1.0000000000 F 1 1.00 0.19998770000 1.0000000000 F 1 1.00 0.10613030000 1.0000000000 G 1 1.00 8.4529232000 0.49739639400E-01 G 1 1.00 4.3105639000 -0.61070402210 G 1 1.00 2.1764574000 -0.79029523950 G 1 1.00 1.0989391000 1.0000000000 G 1 1.00 0.55488310000 1.0000000000 G 1 1.00 0.28297770000 1.0000000000 H 1 1.00 5.3216627761 1.0000000000 H 1 1.00 2.1592147134 1.0000000000 H 1 1.00 0.87608110000 1.0000000000 I 1 1.00 3.8016977035 1.0000000000 I 1 1.00 1.1419372000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ag 0 S 3 1.00 20.932285600 0.26891310210 12.916703700 -0.92127685690 7.9706633000 0.28095319250 S 1 1.00 4.9186306000 1.0000000000 S 1 1.00 3.0352901000 1.0000000000 S 1 1.00 1.8731032000 1.0000000000 S 1 1.00 1.1559206000 1.0000000000 S 1 1.00 0.71334290000 1.0000000000 S 1 1.00 0.44022220000 1.0000000000 S 1 1.00 0.27167410000 1.0000000000 S 1 1.00 0.16765870000 1.0000000000 S 1 1.00 0.10346780000 1.0000000000 S 1 1.00 0.63853500000E-01 1.0000000000 P 3 1.00 59.345781100 0.54404972500E-01 32.958636800 -0.28081829870 18.304451900 0.95821771120 P 1 1.00 10.166031800 1.0000000000 P 1 1.00 5.6461523000 1.0000000000 P 1 1.00 3.1358787000 1.0000000000 P 1 1.00 1.7416890000 1.0000000000 P 1 1.00 0.96735480000 1.0000000000 P 1 1.00 0.53728410000 1.0000000000 P 1 1.00 0.29841750000 1.0000000000 P 1 1.00 0.16574710000 1.0000000000 P 1 1.00 0.92059300000E-01 1.0000000000 D 2 1.00 15.370354700 0.12284699680 7.5063300000 -0.99242562210 D 1 1.00 3.7725723000 1.0000000000 D 1 1.00 1.9451305000 1.0000000000 D 1 1.00 1.0253688000 1.0000000000 D 1 1.00 0.55061020000 1.0000000000 D 1 1.00 0.30002700000 1.0000000000 D 1 1.00 0.16522330000 1.0000000000 D 1 1.00 0.91572000000E-01 1.0000000000 D 1 1.00 0.50861000000E-01 1.0000000000 F 2 1.00 20.384174900 0.41391028200E-01 10.818019400 -0.21778276870 F 1 1.00 5.7406093000 0.23116862200 F 1 1.00 2.8984733000 0.94732175980 F 1 1.00 1.3247064000 1.0000000000 F 1 1.00 0.70307730000 1.0000000000 F 1 1.00 0.37310960000 1.0000000000 F 1 1.00 0.18839310000 1.0000000000 F 1 1.00 0.99977200000E-01 1.0000000000 G 1 1.00 9.2469927000 0.38723840900E-01 G 1 1.00 4.6688112000 -0.62290899640 G 1 1.00 2.3573410000 -0.78133529700 G 1 1.00 1.1902710000 1.0000000000 G 1 1.00 0.60099890000 1.0000000000 G 1 1.00 0.30346110000 1.0000000000 H 1 1.00 5.1689245728 1.0000000000 H 1 1.00 2.0892713979 1.0000000000 H 1 1.00 0.84448030000 1.0000000000 I 1 1.00 3.2573762650 1.0000000000 I 1 1.00 0.97348100000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cd 0 S 3 1.00 31.968165400 0.17554517100E-01 19.726623700 -0.19042677090 12.172941200 0.98154443800 S 1 1.00 7.5118217000 1.0000000000 S 1 1.00 4.6355499000 1.0000000000 S 1 1.00 2.8606371000 1.0000000000 S 1 1.00 1.7653428000 1.0000000000 S 1 1.00 1.0894301000 1.0000000000 S 1 1.00 0.67231530000 1.0000000000 S 1 1.00 0.41490550000 1.0000000000 S 1 1.00 0.25605150000 1.0000000000 S 1 1.00 0.15801790000 1.0000000000 S 1 1.00 0.97518300000E-01 1.0000000000 P 3 1.00 53.225259200 0.48748157200E-01 29.559506300 -0.26258805800 16.416654700 0.96367584230 P 1 1.00 9.1175761000 1.0000000000 P 1 1.00 5.0638464000 1.0000000000 P 1 1.00 2.8124654000 1.0000000000 P 1 1.00 1.5620630000 1.0000000000 P 1 1.00 0.86758840000 1.0000000000 P 1 1.00 0.48187230000 1.0000000000 P 1 1.00 0.26764070000 1.0000000000 P 1 1.00 0.14865300000 1.0000000000 P 1 1.00 0.82565000000E-01 1.0000000000 D 2 1.00 17.746880800 0.12284699680 9.8561192000 -0.99242562210 D 1 1.00 5.4739243000 1.0000000000 D 1 1.00 3.0401805000 1.0000000000 D 1 1.00 1.6885211000 1.0000000000 D 1 1.00 0.93781890000 1.0000000000 D 1 1.00 0.52087760000 1.0000000000 D 1 1.00 0.28930460000 1.0000000000 D 1 1.00 0.16068550000 1.0000000000 D 1 1.00 0.89248000000E-01 1.0000000000 F 2 1.00 17.940404400 0.11371763740 9.6174651000 -0.99351310960 F 1 1.00 5.0534869000 1.0000000000 F 1 1.00 2.5517851000 1.0000000000 F 1 1.00 1.1663405000 1.0000000000 F 1 1.00 0.62529160000 1.0000000000 F 1 1.00 0.32857620000 1.0000000000 F 1 1.00 0.16592290000 1.0000000000 F 1 1.00 0.87189200000E-01 1.0000000000 G 1 1.00 9.9761619000 0.36358315500E-01 G 1 1.00 5.0370019000 -0.63175254670 G 1 1.00 2.5432543000 -0.73380451170 G 1 1.00 1.2841446000 -0.24717955250 G 1 1.00 0.64839840000 1.0000000000 G 1 1.00 0.32739440000 1.0000000000 H 1 1.00 4.8827462892 1.0000000000 H 1 1.00 1.9223154192 1.0000000000 H 1 1.00 0.75680700000 1.0000000000 I 1 1.00 2.9029079055 1.0000000000 I 1 1.00 0.83762040000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** In 0 S 3 1.00 30.181222000 0.69329592000E-02 18.623952900 0.12380769240 11.492503100 -0.99228201100 S 1 1.00 7.0919290000 1.0000000000 S 1 1.00 4.3764339000 1.0000000000 S 1 1.00 2.7007344000 1.0000000000 S 1 1.00 1.6666644000 1.0000000000 S 1 1.00 1.0285336000 1.0000000000 S 1 1.00 0.63473450000 1.0000000000 S 1 1.00 0.39171330000 1.0000000000 S 1 1.00 0.24173880000 1.0000000000 S 1 1.00 0.14918510000 1.0000000000 S 1 1.00 0.92067200000E-01 1.0000000000 P 3 1.00 50.786138200 0.24418991200E-01 28.204901100 -0.18462039470 15.664338900 0.98250650010 P 1 1.00 8.6997506000 1.0000000000 P 1 1.00 4.8317887000 1.0000000000 P 1 1.00 2.6835803000 1.0000000000 P 1 1.00 1.4904793000 1.0000000000 P 1 1.00 0.82783000000 1.0000000000 P 1 1.00 0.45978980000 1.0000000000 P 1 1.00 0.25537570000 1.0000000000 P 1 1.00 0.14184080000 1.0000000000 P 1 1.00 0.78781300000E-01 1.0000000000 D 2 1.00 30.733784600 0.91984077200E-01 17.068585800 -0.99576047800 D 1 1.00 9.4795460000 1.0000000000 D 1 1.00 5.2648383000 1.0000000000 D 1 1.00 2.9240786000 1.0000000000 D 1 1.00 1.6240468000 1.0000000000 D 1 1.00 0.90201250000 1.0000000000 D 1 1.00 0.50099120000 1.0000000000 D 1 1.00 0.27825960000 1.0000000000 D 1 1.00 0.15455090000 1.0000000000 D 1 1.00 0.85840800000E-01 1.0000000000 F 2 1.00 39.295192900 0.37131114800E-01 17.861450900 -0.11762873630 F 1 1.00 3.8220893000 0.99236322020 F 1 1.00 1.7832282000 1.0000000000 F 1 1.00 0.66555390000 1.0000000000 F 1 1.00 0.34657980000 1.0000000000 F 1 1.00 0.15753630000 1.0000000000 F 1 1.00 0.82035300000E-01 1.0000000000 G 2 1.00 13.208971600 0.35837930000E-03 5.5040883000 0.68719610380 G 1 1.00 2.7790828000 1.0000000000 G 1 1.00 1.3893240000 1.0000000000 G 1 1.00 0.70852110000 1.0000000000 G 1 1.00 0.35775200000 1.0000000000 H 1 1.00 4.6768938958 1.0000000000 H 1 1.00 1.8270475140 1.0000000000 H 1 1.00 0.71374350000 0.76147015990 ! Weigend,Gulde,Pollak 2012 **** Sn 0 S 3 1.00 31.722785300 0.24729442900E-01 19.575206800 0.58573819200E-01 12.079504600 -0.99797673440 S 1 1.00 7.4541627000 1.0000000000 S 1 1.00 4.5999686000 1.0000000000 S 1 1.00 2.8386796000 1.0000000000 S 1 1.00 1.7517925000 1.0000000000 S 1 1.00 1.0810679000 1.0000000000 S 1 1.00 0.66715480000 1.0000000000 S 1 1.00 0.41172080000 1.0000000000 S 1 1.00 0.25408610000 1.0000000000 S 1 1.00 0.15680500000 1.0000000000 S 1 1.00 0.96769700000E-01 1.0000000000 P 3 1.00 52.985891900 0.19669697100E-01 29.426569800 -0.15863412330 16.342824900 0.98714148830 P 1 1.00 9.0765721000 1.0000000000 P 1 1.00 5.0410731000 1.0000000000 P 1 1.00 2.7998171000 1.0000000000 P 1 1.00 1.5550380000 1.0000000000 P 1 1.00 0.86368670000 1.0000000000 P 1 1.00 0.47970520000 1.0000000000 P 1 1.00 0.26643710000 1.0000000000 P 1 1.00 0.14798450000 1.0000000000 P 1 1.00 0.82193700000E-01 1.0000000000 D 2 1.00 32.020621500 0.55416097600E-01 17.783254900 -0.99846334740 D 1 1.00 9.8764587000 1.0000000000 D 1 1.00 5.4852794000 1.0000000000 D 1 1.00 3.0465111000 1.0000000000 D 1 1.00 1.6920464000 1.0000000000 D 1 1.00 0.93978020000 1.0000000000 D 1 1.00 0.52196790000 1.0000000000 D 1 1.00 0.28991040000 1.0000000000 D 1 1.00 0.16102200000 1.0000000000 D 1 1.00 0.89435000000E-01 1.0000000000 F 2 1.00 15.649368000 0.10305583480 8.5543315000 -0.83183255100E-01 F 1 1.00 3.8883324000 -0.99119122320 F 1 1.00 1.7381424000 1.0000000000 F 1 1.00 0.70483190000 1.0000000000 F 1 1.00 0.36517020000 1.0000000000 F 1 1.00 0.16598640000 1.0000000000 F 1 1.00 0.90732300000E-01 1.0000000000 G 2 1.00 11.764078300 0.35837930000E-03 5.9396890000 0.68719610380 G 1 1.00 2.9990230000 0.72647187590 G 1 1.00 1.5142697000 1.0000000000 G 1 1.00 0.76459430000 1.0000000000 G 1 1.00 0.38606500000 1.0000000000 H 1 1.00 4.3655731660 1.0000000000 H 1 1.00 1.7269119108 1.0000000000 H 1 1.00 0.68312330000 0.66981223480 ! Weigend,Gulde,Pollak 2012 **** Sb 0 S 3 1.00 33.292502100 0.11931560700E-01 20.543833300 0.12087807470 12.677226400 -0.99259565230 S 1 1.00 7.8230119000 1.0000000000 S 1 1.00 4.8275856000 1.0000000000 S 1 1.00 2.9791440000 1.0000000000 S 1 1.00 1.8384752000 1.0000000000 S 1 1.00 1.1345617000 1.0000000000 S 1 1.00 0.70016720000 1.0000000000 S 1 1.00 0.43209370000 1.0000000000 S 1 1.00 0.26665880000 1.0000000000 S 1 1.00 0.16456410000 1.0000000000 S 1 1.00 0.10155810000 1.0000000000 P 3 1.00 55.046120000 0.22065682400E-01 30.570750700 -0.17953659440 16.978276100 0.98350379610 P 1 1.00 9.4294927000 1.0000000000 P 1 1.00 5.2370830000 1.0000000000 P 1 1.00 2.9086812000 1.0000000000 P 1 1.00 1.6155019000 1.0000000000 P 1 1.00 0.89726900000 1.0000000000 P 1 1.00 0.49835730000 1.0000000000 P 1 1.00 0.27679690000 1.0000000000 P 1 1.00 0.15373850000 1.0000000000 P 1 1.00 0.85389600000E-01 1.0000000000 D 2 1.00 33.253287800 0.55416097600E-01 18.467839300 -0.99846334740 D 1 1.00 10.256663000 1.0000000000 D 1 1.00 5.6964408000 1.0000000000 D 1 1.00 3.1637896000 1.0000000000 D 1 1.00 1.7571834000 1.0000000000 D 1 1.00 0.97595800000 1.0000000000 D 1 1.00 0.54206160000 1.0000000000 D 1 1.00 0.30107080000 1.0000000000 D 1 1.00 0.16722070000 1.0000000000 D 1 1.00 0.92877900000E-01 1.0000000000 F 2 1.00 22.188422600 0.52150940000E-03 10.951232000 0.99999986400 F 1 1.00 5.4050467000 1.0000000000 F 1 1.00 2.7237062000 1.0000000000 F 1 1.00 1.3464517000 1.0000000000 F 1 1.00 0.67937140000 1.0000000000 F 1 1.00 0.34981640000 1.0000000000 F 1 1.00 0.17661790000 1.0000000000 G 2 1.00 12.159108600 0.52150940000E-03 6.2005313000 0.99999986400 G 1 1.00 3.1307255000 1.0000000000 G 1 1.00 1.5313478000 1.0000000000 G 1 1.00 0.76697030000 1.0000000000 G 1 1.00 0.38726470000 1.0000000000 H 1 1.00 4.8054063054 1.0000000000 H 1 1.00 1.8763637700 1.0000000000 H 1 1.00 0.73266250000 0.58372425990 ! Weigend,Gulde,Pollak 2012 **** Te 0 S 3 1.00 34.641854800 0.16971460000E-01 21.376479500 0.82823718700E-01 13.191037300 -0.99641969130 S 1 1.00 8.1400804000 1.0000000000 S 1 1.00 5.0232488000 1.0000000000 S 1 1.00 3.0998894000 1.0000000000 S 1 1.00 1.9129890000 1.0000000000 S 1 1.00 1.1805457000 1.0000000000 S 1 1.00 0.72854510000 1.0000000000 S 1 1.00 0.44960660000 1.0000000000 S 1 1.00 0.27746660000 1.0000000000 S 1 1.00 0.17123390000 1.0000000000 S 1 1.00 0.10567430000 1.0000000000 P 3 1.00 124.04982150 0.52019668100E-01 68.914598500 -0.26447572600 38.297468500 0.96298834080 P 1 1.00 21.296455700 1.0000000000 P 1 1.00 11.857492000 1.0000000000 P 1 1.00 6.6185914000 1.0000000000 P 1 1.00 3.7127721000 1.0000000000 P 1 1.00 2.0621179000 1.0000000000 P 1 1.00 1.1453327000 1.0000000000 P 1 1.00 0.63613890000 1.0000000000 P 1 1.00 0.35332430000 1.0000000000 P 1 1.00 0.19624360000 1.0000000000 D 2 1.00 34.274072200 0.52150940000E-03 18.983206200 0.99999986400 D 1 1.00 10.520316400 1.0000000000 D 1 1.00 5.8332891000 1.0000000000 D 1 1.00 3.2358896000 1.0000000000 D 1 1.00 1.7957231000 1.0000000000 D 1 1.00 0.99682860000 1.0000000000 D 1 1.00 0.55348640000 1.0000000000 D 1 1.00 0.30737520000 1.0000000000 D 1 1.00 0.17071660000 1.0000000000 D 1 1.00 0.94819500000E-01 1.0000000000 F 2 1.00 22.489394700 0.52150940000E-03 11.355329200 0.99999986400 F 1 1.00 5.7335545000 1.0000000000 F 1 1.00 2.8950095000 1.0000000000 F 1 1.00 1.4329622000 1.0000000000 F 1 1.00 0.72354110000 1.0000000000 F 1 1.00 0.37267910000 1.0000000000 F 1 1.00 0.18817610000 1.0000000000 G 2 1.00 12.785369400 0.52150940000E-03 6.5198927000 0.99999986400 G 1 1.00 3.2919751000 1.0000000000 G 1 1.00 1.6457301000 1.0000000000 G 1 1.00 0.83928180000 1.0000000000 G 1 1.00 0.42377680000 1.0000000000 H 1 1.00 4.9742396690 1.0000000000 H 1 1.00 1.8594927738 1.0000000000 H 1 1.00 0.69512400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** I 0 S 3 1.00 78.663624500 0.22672393800E-01 48.541031400 -0.18152349840 29.953788800 0.98312521180 S 1 1.00 18.484236200 1.0000000000 S 1 1.00 11.406633900 1.0000000000 S 1 1.00 7.0391304000 1.0000000000 S 1 1.00 4.3439548000 1.0000000000 S 1 1.00 2.6807457000 1.0000000000 S 1 1.00 1.6543571000 1.0000000000 S 1 1.00 1.0209523000 1.0000000000 S 1 1.00 0.63006230000 1.0000000000 S 1 1.00 0.38883260000 1.0000000000 S 1 1.00 0.23996180000 1.0000000000 P 3 1.00 58.564943900 0.47818500000E-04 32.524986300 0.91692464400E-01 18.063612600 -0.99578737170 P 1 1.00 10.032273100 1.0000000000 P 1 1.00 5.5718636000 1.0000000000 P 1 1.00 3.0946187000 1.0000000000 P 1 1.00 1.7187729000 1.0000000000 P 1 1.00 0.95462700000 1.0000000000 P 1 1.00 0.53021480000 1.0000000000 P 1 1.00 0.29449110000 1.0000000000 P 1 1.00 0.16356630000 1.0000000000 P 1 1.00 0.90848100000E-01 1.0000000000 D 2 1.00 36.660416700 0.38284697300E-01 20.124038000 0.99926687220 D 1 1.00 11.073863500 1.0000000000 D 1 1.00 6.1069764000 1.0000000000 D 1 1.00 3.3742113000 1.0000000000 D 1 1.00 1.8672931000 1.0000000000 D 1 1.00 1.0347167000 1.0000000000 D 1 1.00 0.57394910000 1.0000000000 D 1 1.00 0.31859720000 1.0000000000 D 1 1.00 0.17692960000 1.0000000000 D 1 1.00 0.98270400000E-01 1.0000000000 F 2 1.00 23.924298800 0.52150940000E-03 12.079185400 0.99999986400 F 1 1.00 6.0988158000 1.0000000000 F 1 1.00 3.0793646000 1.0000000000 F 1 1.00 1.5241930000 1.0000000000 F 1 1.00 0.76960140000 1.0000000000 F 1 1.00 0.39640310000 1.0000000000 F 1 1.00 0.20015500000 1.0000000000 G 2 1.00 13.390088800 0.36144881600E-01 6.8285453000 0.99934656030 G 1 1.00 3.4478960000 1.0000000000 G 1 1.00 1.5914891000 1.0000000000 G 1 1.00 0.70044760000 1.0000000000 G 1 1.00 0.23952740000 1.0000000000 H 1 1.00 6.0092723096 1.0000000000 H 1 1.00 2.1631969278 1.0000000000 H 1 1.00 0.77870010000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Xe 0 S 3 1.00 90.463168175 0.22672393800E-01 55.822186110 -0.18152349840 34.446857120 0.98312521180 S 1 1.00 21.256871630 1.0000000000 S 1 1.00 13.117628985 1.0000000000 S 1 1.00 8.0949999600 1.0000000000 S 1 1.00 4.9955480200 1.0000000000 S 1 1.00 3.0828575550 1.0000000000 S 1 1.00 1.9025106650 1.0000000000 S 1 1.00 1.1740951450 1.0000000000 S 1 1.00 0.72457164500 1.0000000000 S 1 1.00 0.44715749000 1.0000000000 S 1 1.00 0.27595607000 1.0000000000 P 3 1.00 67.349685485 0.47818500000E-04 37.403734245 0.91692464400E-01 20.773154490 -0.99578737170 P 1 1.00 11.537114065 1.0000000000 P 1 1.00 6.4076431400 1.0000000000 P 1 1.00 3.5588115050 1.0000000000 P 1 1.00 1.9765888350 1.0000000000 P 1 1.00 1.0978210500 1.0000000000 P 1 1.00 0.60974702000 1.0000000000 P 1 1.00 0.33866476500 1.0000000000 P 1 1.00 0.18810124500 1.0000000000 P 1 1.00 0.10447531500 1.0000000000 D 2 1.00 42.159479205 0.38284697300E-01 23.142643700 0.99926687220 D 1 1.00 12.734943025 1.0000000000 D 1 1.00 7.0230228600 1.0000000000 D 1 1.00 3.8803429950 1.0000000000 D 1 1.00 2.1473870650 1.0000000000 D 1 1.00 1.1899242050 1.0000000000 D 1 1.00 0.66004146500 1.0000000000 D 1 1.00 0.36638678000 1.0000000000 D 1 1.00 0.20346904000 1.0000000000 D 1 1.00 0.11301096000 1.0000000000 F 2 1.00 27.512943620 0.52150940000E-03 13.891063210 0.99999986400 F 1 1.00 7.0136381700 1.0000000000 F 1 1.00 3.5412692900 1.0000000000 F 1 1.00 1.7528219500 1.0000000000 F 1 1.00 0.88504161000 1.0000000000 F 1 1.00 0.45586356500 1.0000000000 F 1 1.00 0.23017825000 1.0000000000 G 2 1.00 15.398602120 0.36144881600E-01 7.8528270950 0.99934656030 G 1 1.00 3.9650804000 1.0000000000 G 1 1.00 1.8302124650 1.0000000000 G 1 1.00 0.80551474000 1.0000000000 G 1 1.00 0.27545651000 1.0000000000 H 1 1.00 6.9106631560 1.0000000000 H 1 1.00 2.4876764670 1.0000000000 H 1 1.00 0.89550511500 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Cs 0 S 1 1.00 4.9584535000 0.14849820060 S 1 1.00 2.9755412000 -0.98891267790 S 1 1.00 1.7960138000 1.0000000000 S 1 1.00 1.0896642000 1.0000000000 S 1 1.00 0.66408820000 1.0000000000 S 1 1.00 0.40627100000 1.0000000000 S 1 1.00 0.24932520000 1.0000000000 S 1 1.00 0.15338320000 1.0000000000 S 1 1.00 0.94525400000E-01 1.0000000000 S 1 1.00 0.58314400000E-01 1.0000000000 S 1 1.00 0.35987800000E-01 1.0000000000 P 2 1.00 6.5895312000 0.12309425200 3.5704708000 -0.99239498440 P 1 1.00 1.9457743000 1.0000000000 P 1 1.00 1.0656984000 1.0000000000 P 1 1.00 0.58617180000 1.0000000000 P 1 1.00 0.32354460000 1.0000000000 P 1 1.00 0.17907220000 1.0000000000 P 1 1.00 0.99304800000E-01 1.0000000000 P 1 1.00 0.55134400000E-01 1.0000000000 P 1 1.00 0.30622800000E-01 1.0000000000 D 2 1.00 3.7189918000 0.16355557570 2.0654526000 -0.83812552780 D 1 1.00 1.1471363000 0.52037983560 D 1 1.00 0.63712230000 1.0000000000 D 1 1.00 0.35386430000 1.0000000000 D 1 1.00 0.19654190000 1.0000000000 D 1 1.00 0.10916320000 1.0000000000 D 1 1.00 0.60631500000E-01 1.0000000000 F 2 1.00 1.6762353000 0.14877970350 0.83960780000 -0.53651085210 F 1 1.00 0.38623960000 -0.82168090180 F 1 1.00 0.20328130000 -0.12190652570 F 1 1.00 0.63022500000E-01 1.0000000000 G 1 1.00 0.87829850000 0.34702105310 G 1 1.00 0.39922660000 0.91282597700 H 1 1.00 0.41411400000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ba 0 S 1 1.00 5.0222099000 1.0000000000 S 1 1.00 3.0993849000 1.0000000000 S 1 1.00 1.9127784000 1.0000000000 S 1 1.00 1.1804873000 1.0000000000 S 1 1.00 0.72855860000 1.0000000000 S 1 1.00 0.44964850000 1.0000000000 S 1 1.00 0.27751490000 1.0000000000 S 1 1.00 0.17127860000 1.0000000000 S 1 1.00 0.10571150000 1.0000000000 S 1 1.00 0.65244300000E-01 1.0000000000 S 1 1.00 0.40268400000E-01 1.0000000000 P 2 1.00 13.538157300 0.27419017000E-01 7.4438034000 -0.21458356970 P 1 1.00 4.1025548000 0.97632068970 P 1 1.00 2.2657055000 1.0000000000 P 1 1.00 1.2534489000 1.0000000000 P 1 1.00 0.69442900000 1.0000000000 P 1 1.00 0.38515030000 1.0000000000 P 1 1.00 0.21378480000 1.0000000000 P 1 1.00 0.11872170000 1.0000000000 P 1 1.00 0.65940500000E-01 1.0000000000 D 2 1.00 11.599879300 0.12584482360 4.7899780000 -0.99204993840 D 1 1.00 2.1032464000 1.0000000000 D 1 1.00 0.97400630000 1.0000000000 D 1 1.00 0.47108870000 1.0000000000 D 1 1.00 0.23531090000 1.0000000000 D 1 1.00 0.11989540000 1.0000000000 D 1 1.00 0.61499900000E-01 1.0000000000 F 2 1.00 1.8926723000 0.24086326220 0.95562330000 -0.53245901660 F 1 1.00 0.48728880000 -0.81146305190 F 1 1.00 0.24604450000 1.0000000000 F 1 1.00 0.13057200000 1.0000000000 G 1 1.00 1.0831155000 0.21588790370 G 1 1.00 0.49232520000 0.97641815480 H 1 1.00 0.49892470000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** La 0 S 3 1.00 14.412945500 0.15761026100E-01 8.8938089000 -0.12920718100 5.4882079000 0.99149235720 S 1 1.00 3.3867279000 1.0000000000 S 1 1.00 2.0899519000 1.0000000000 S 1 1.00 1.2897270000 1.0000000000 S 1 1.00 0.79591020000 1.0000000000 S 1 1.00 0.49117290000 1.0000000000 S 1 1.00 0.30311540000 1.0000000000 S 1 1.00 0.18706140000 1.0000000000 S 1 1.00 0.11544160000 1.0000000000 S 1 1.00 0.71242900000E-01 1.0000000000 S 1 1.00 0.43966400000E-01 1.0000000000 P 4 1.00 45.102144800 0.37455417000E-02 25.048203700 -0.18748898100E-01 13.911183400 0.68446798500E-01 7.7260730000 -0.25732760020 P 1 1.00 4.2910141000 0.96370742020 P 1 1.00 2.3832336000 1.0000000000 P 1 1.00 1.3236646000 1.0000000000 P 1 1.00 0.73517910000 1.0000000000 P 1 1.00 0.40833000000 1.0000000000 P 1 1.00 0.22679400000 1.0000000000 P 1 1.00 0.12596600000 1.0000000000 P 1 1.00 0.69964100000E-01 1.0000000000 D 3 1.00 14.103506100 0.25368504700E-01 7.8326476000 -0.18086018130 4.3500934000 0.98318158740 D 1 1.00 2.4159953000 1.0000000000 D 1 1.00 1.3418380000 1.0000000000 D 1 1.00 0.74526310000 1.0000000000 D 1 1.00 0.41392690000 1.0000000000 D 1 1.00 0.22990110000 1.0000000000 D 1 1.00 0.12769120000 1.0000000000 D 1 1.00 0.70922300000E-01 1.0000000000 D 1 1.00 0.39391700000E-01 1.0000000000 F 3 1.00 13.339060300 0.14863837800E-01 7.3779832000 -0.47392330600E-01 3.9255167000 -0.43164343000E-02 F 1 1.00 1.9820205000 0.99875642760 F 1 1.00 1.0113864000 1.0000000000 F 1 1.00 0.50529940000 1.0000000000 F 1 1.00 0.26815260000 1.0000000000 F 1 1.00 0.13539750000 1.0000000000 F 1 1.00 0.71853300000E-01 1.0000000000 G 2 1.00 2.2683344000 0.11047265010 1.1047896000 -0.39724664020 G 1 1.00 0.53809880000 -0.91103836380 G 1 1.00 0.26209010000 1.0000000000 G 1 1.00 0.12765590000 1.0000000000 H 1 1.00 1.0590148831 1.0000000000 H 1 1.00 0.38594853010 1.0000000000 H 1 1.00 0.14065550000 1.0000000000 I 1 1.00 0.54912480000 1.0000000000 I 1 1.00 0.20012363630 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Hf 0 S 3 1.00 30.593534100 0.17226233300E-01 18.878378700 -0.91129807700E-01 11.649504600 -0.99569001960 S 1 1.00 7.1888133000 1.0000000000 S 1 1.00 4.4362213000 1.0000000000 S 1 1.00 2.7105245000 1.0000000000 S 1 1.00 1.6894331000 1.0000000000 S 1 1.00 1.0425846000 1.0000000000 S 1 1.00 0.64340580000 1.0000000000 S 1 1.00 0.39706460000 1.0000000000 S 1 1.00 0.24504130000 1.0000000000 S 1 1.00 0.15122320000 1.0000000000 S 1 1.00 0.94258200000E-01 1.0000000000 P 4 1.00 51.615952700 0.16844679800E-01 28.665752000 -0.30794120100E-01 15.920284600 -0.12290240540 8.8418993000 0.99179785120 P 1 1.00 4.9107372000 1.0000000000 P 1 1.00 2.7274284000 1.0000000000 P 1 1.00 1.5148329000 1.0000000000 P 1 1.00 0.84135620000 1.0000000000 P 1 1.00 0.46730250000 1.0000000000 P 1 1.00 0.25954840000 1.0000000000 P 1 1.00 0.14415840000 1.0000000000 P 1 1.00 0.80068600000E-01 1.0000000000 D 3 1.00 31.354989600 0.16648514600E-01 17.413583600 -0.18012848740 9.6711508000 0.98350218860 D 1 1.00 5.3712536000 1.0000000000 D 1 1.00 2.9831814000 1.0000000000 D 1 1.00 1.6568728000 1.0000000000 D 1 1.00 0.92024440000 1.0000000000 D 1 1.00 0.51111740000 1.0000000000 D 1 1.00 0.28388390000 1.0000000000 D 1 1.00 0.15767480000 1.0000000000 D 1 1.00 0.87575800000E-01 1.0000000000 F 3 1.00 16.564910300 0.48665869000E-02 8.7919531000 0.25523554500E-01 4.6664971000 -0.29358821980 F 1 1.00 2.4765712000 0.47727716750 F 1 1.00 1.2505765000 0.82785102960 F 1 1.00 0.60085250000 1.0000000000 F 1 1.00 0.31889140000 1.0000000000 F 1 1.00 0.16103230000 1.0000000000 F 1 1.00 0.85465500000E-01 1.0000000000 G 2 1.00 1.5792081000 0.70770606820 0.71210710000 0.70650698580 G 1 1.00 0.33899560000 1.0000000000 G 1 1.00 0.17817700000 1.0000000000 G 1 1.00 0.95554200000E-01 1.0000000000 H 1 1.00 1.3605079461 1.0000000000 H 1 1.00 0.66446351790 1.0000000000 H 1 1.00 0.32451980000 1.0000000000 I 1 1.00 0.88761101470 1.0000000000 I 1 1.00 0.34138902000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ta 0 S 3 1.00 29.633097600 0.10192172930 18.287475300 -0.53866869350 11.285951300 -0.83633007820 S 1 1.00 6.9651355000 1.0000000000 S 1 1.00 4.2986018000 1.0000000000 S 1 1.00 2.6529580000 1.0000000000 S 1 1.00 1.6373379000 1.0000000000 S 1 1.00 1.0105325000 1.0000000000 S 1 1.00 0.62368540000 1.0000000000 S 1 1.00 0.38493150000 1.0000000000 S 1 1.00 0.23757630000 1.0000000000 S 1 1.00 0.14663040000 1.0000000000 S 1 1.00 0.90499300000E-01 1.0000000000 P 4 1.00 51.126648600 0.14526364800E-01 28.394009000 -0.50093701600E-01 15.769365000 -0.69234649900E-01 8.7580806000 0.99623600070 P 1 1.00 4.8641848000 1.0000000000 P 1 1.00 2.7015732000 1.0000000000 P 1 1.00 1.5004727000 1.0000000000 P 1 1.00 0.83338040000 1.0000000000 P 1 1.00 0.46287260000 1.0000000000 P 1 1.00 0.25708800000 1.0000000000 P 1 1.00 0.14279180000 1.0000000000 P 1 1.00 0.79309500000E-01 1.0000000000 D 3 1.00 31.228929000 0.47648328000E-02 17.343573500 -0.12930576130 9.6322686000 0.99159332210 D 1 1.00 5.3496588000 1.0000000000 D 1 1.00 2.9711877000 1.0000000000 D 1 1.00 1.6502115000 1.0000000000 D 1 1.00 0.91654460000 1.0000000000 D 1 1.00 0.50906250000 1.0000000000 D 1 1.00 0.28274250000 1.0000000000 D 1 1.00 0.15704090000 1.0000000000 D 1 1.00 0.87223700000E-01 1.0000000000 F 3 1.00 16.518277900 0.32302230700E-01 8.7663617000 0.46528942200E-01 4.6524677000 -0.99839452290 F 1 1.00 2.4688888000 1.0000000000 F 1 1.00 1.2465776000 1.0000000000 F 1 1.00 0.59887380000 1.0000000000 F 1 1.00 0.31781080000 1.0000000000 F 1 1.00 0.16047120000 1.0000000000 F 1 1.00 0.85159600000E-01 1.0000000000 G 2 1.00 4.3429090000 0.82908374500E-01 1.9487777000 -0.64602375550 G 1 1.00 0.88841830000 -0.75880136320 G 1 1.00 0.40893070000 1.0000000000 G 1 1.00 0.18883530000 1.0000000000 H 1 1.00 1.8596238124 1.0000000000 H 1 1.00 0.92087561030 1.0000000000 H 1 1.00 0.45601260000 1.0000000000 I 1 1.00 1.4787172884 1.0000000000 I 1 1.00 0.57932150000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** W 0 S 3 1.00 33.394548700 0.11902686000E-01 20.606803300 -0.86291958300E-01 12.716084000 0.99619878740 S 1 1.00 7.8469907000 1.0000000000 S 1 1.00 4.8423829000 1.0000000000 S 1 1.00 2.9882755000 1.0000000000 S 1 1.00 1.8441104000 1.0000000000 S 1 1.00 1.1380393000 1.0000000000 S 1 1.00 0.70231330000 1.0000000000 S 1 1.00 0.43341810000 1.0000000000 S 1 1.00 0.26747620000 1.0000000000 S 1 1.00 0.16506850000 1.0000000000 S 1 1.00 0.10186940000 1.0000000000 P 4 1.00 55.104566900 0.20664396000E-02 30.603210100 -0.16963790600E-01 16.996303300 0.18229537210 9.4395047000 -0.98309529390 P 1 1.00 5.2426436000 1.0000000000 P 1 1.00 2.9117696000 1.0000000000 P 1 1.00 1.6172172000 1.0000000000 P 1 1.00 0.89822170000 1.0000000000 P 1 1.00 0.49888650000 1.0000000000 P 1 1.00 0.27709080000 1.0000000000 P 1 1.00 0.15390180000 1.0000000000 P 1 1.00 0.85480200000E-01 1.0000000000 D 3 1.00 33.343423600 0.23043695500E-01 18.517897900 -0.18275642520 10.284464500 0.98288813050 D 1 1.00 5.7118815000 1.0000000000 D 1 1.00 3.1723653000 1.0000000000 D 1 1.00 1.7619464000 1.0000000000 D 1 1.00 0.97860340000 1.0000000000 D 1 1.00 0.54353090000 1.0000000000 D 1 1.00 0.30188690000 1.0000000000 D 1 1.00 0.16767400000 1.0000000000 D 1 1.00 0.93129600000E-01 1.0000000000 F 3 1.00 17.808496200 0.81000935000E-02 9.4510893000 0.11377197310 5.0158651000 -0.99347386810 F 1 1.00 2.6617301000 1.0000000000 F 1 1.00 1.3439460000 1.0000000000 F 1 1.00 0.64565090000 1.0000000000 F 1 1.00 0.34263450000 1.0000000000 F 1 1.00 0.17300540000 1.0000000000 F 1 1.00 0.91811200000E-01 1.0000000000 G 2 1.00 5.1525981000 0.86714712100E-01 2.1057046000 -0.66418892670 G 1 1.00 1.0293996000 -0.74251843640 G 1 1.00 0.50795040000 1.0000000000 G 1 1.00 0.24264920000 1.0000000000 H 1 1.00 2.5216016387 1.0000000000 H 1 1.00 1.2315342315 1.0000000000 H 1 1.00 0.60147350000 1.0000000000 I 1 1.00 1.8799249398 1.0000000000 I 1 1.00 0.72304810000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Re 0 S 3 1.00 35.144314100 0.14774567200E-01 21.687272700 -0.12067677490 13.383199600 0.99258190000 S 1 1.00 8.2588509000 1.0000000000 S 1 1.00 5.0966341000 1.0000000000 S 1 1.00 3.1452196000 1.0000000000 S 1 1.00 1.9409827000 1.0000000000 S 1 1.00 1.1978296000 1.0000000000 S 1 1.00 0.73921480000 1.0000000000 S 1 1.00 0.45619230000 1.0000000000 S 1 1.00 0.28153120000 1.0000000000 S 1 1.00 0.17374240000 1.0000000000 S 1 1.00 0.10722230000 1.0000000000 P 4 1.00 57.807965700 0.30219040000E-02 32.104586300 -0.23903891400E-01 17.830132300 0.18682811870 9.9026015000 -0.98209710630 P 1 1.00 5.4998447000 1.0000000000 P 1 1.00 3.0546193000 1.0000000000 P 1 1.00 1.6965570000 1.0000000000 P 1 1.00 0.94228800000 1.0000000000 P 1 1.00 0.52336160000 1.0000000000 P 1 1.00 0.29068470000 1.0000000000 P 1 1.00 0.16145210000 1.0000000000 P 1 1.00 0.89673800000E-01 1.0000000000 D 3 1.00 34.724939400 0.24082314800E-01 19.285148700 -0.18384525100 10.710580000 0.98266014770 D 1 1.00 5.9485415000 1.0000000000 D 1 1.00 3.3038057000 1.0000000000 D 1 1.00 1.8349490000 1.0000000000 D 1 1.00 1.0191498000 1.0000000000 D 1 1.00 0.56605100000 1.0000000000 D 1 1.00 0.31439490000 1.0000000000 D 1 1.00 0.17462120000 1.0000000000 D 1 1.00 0.96988200000E-01 1.0000000000 F 3 1.00 18.833300300 0.11086000920 9.9949598000 -0.63927466200E-01 5.3045071000 -0.99177786700 F 1 1.00 2.8149014000 1.0000000000 F 1 1.00 1.4212844000 1.0000000000 F 1 1.00 0.68280540000 1.0000000000 F 1 1.00 0.36235170000 1.0000000000 F 1 1.00 0.18296110000 1.0000000000 F 1 1.00 0.97094600000E-01 1.0000000000 G 2 1.00 5.0062556000 0.12338054120 2.3814167000 -0.65763010790 G 1 1.00 1.1688655000 -0.74316881210 G 1 1.00 0.58488060000 1.0000000000 G 1 1.00 0.29457600000 1.0000000000 H 1 1.00 2.1916911287 1.0000000000 H 1 1.00 1.2247091635 1.0000000000 H 1 1.00 0.68436310000 1.0000000000 I 1 1.00 1.8285541176 1.0000000000 I 1 1.00 0.84161340000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Os 0 S 3 1.00 36.510781600 0.14787022300E-01 22.530508800 -0.12063105280 13.903559900 0.99258727230 S 1 1.00 8.5799683000 1.0000000000 S 1 1.00 5.2947995000 1.0000000000 S 1 1.00 3.2675108000 1.0000000000 S 1 1.00 2.0164512000 1.0000000000 S 1 1.00 1.2444032000 1.0000000000 S 1 1.00 0.76795670000 1.0000000000 S 1 1.00 0.47392980000 1.0000000000 S 1 1.00 0.29247760000 1.0000000000 S 1 1.00 0.18049780000 1.0000000000 S 1 1.00 0.11139130000 1.0000000000 P 4 1.00 59.611367400 0.50363795000E-02 33.106134500 -0.27353217000E-01 18.386368600 0.18651280840 10.211527200 -0.98205876030 P 1 1.00 5.6714202000 1.0000000000 P 1 1.00 3.1499125000 1.0000000000 P 1 1.00 1.7494835000 1.0000000000 P 1 1.00 0.97168400000 1.0000000000 P 1 1.00 0.53968860000 1.0000000000 P 1 1.00 0.29975300000 1.0000000000 P 1 1.00 0.16648880000 1.0000000000 P 1 1.00 0.92471300000E-01 1.0000000000 D 3 1.00 35.699420300 0.23164692400E-01 19.826345000 -0.18161346660 11.011149500 0.98309711920 D 1 1.00 6.1154745000 1.0000000000 D 1 1.00 3.3965199000 1.0000000000 D 1 1.00 1.8864429000 1.0000000000 D 1 1.00 1.0477500000 1.0000000000 D 1 1.00 0.58193600000 1.0000000000 D 1 1.00 0.32321780000 1.0000000000 D 1 1.00 0.17952160000 1.0000000000 D 1 1.00 0.99710000000E-01 1.0000000000 F 3 1.00 19.413960300 0.63319519000E-02 10.303120000 0.11419883820 5.4680533000 -0.99343773420 F 1 1.00 2.9016892000 1.0000000000 F 1 1.00 1.4651048000 1.0000000000 F 1 1.00 0.70385740000 1.0000000000 F 1 1.00 0.37352350000 1.0000000000 F 1 1.00 0.18860210000 1.0000000000 F 1 1.00 0.10008820000 1.0000000000 G 2 1.00 5.5782741000 0.11070702400 2.4760410000 -0.68366451210 G 1 1.00 1.2329254000 -0.72135067040 G 1 1.00 0.61411360000 1.0000000000 G 1 1.00 0.29772260000 1.0000000000 H 1 1.00 3.1694449728 1.0000000000 H 1 1.00 1.5479366932 1.0000000000 H 1 1.00 0.75600240000 1.0000000000 I 1 1.00 2.4223969339 1.0000000000 I 1 1.00 0.93169110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ir 0 S 3 1.00 37.172428900 0.12195756700E-01 22.938806000 -0.94558983400E-01 14.155519800 0.99544455500 S 1 1.00 8.7354542000 1.0000000000 S 1 1.00 5.3907517000 1.0000000000 S 1 1.00 3.3267245000 1.0000000000 S 1 1.00 2.0529933000 1.0000000000 S 1 1.00 1.2669542000 1.0000000000 S 1 1.00 0.78187350000 1.0000000000 S 1 1.00 0.48251830000 1.0000000000 S 1 1.00 0.29777780000 1.0000000000 S 1 1.00 0.18376870000 1.0000000000 S 1 1.00 0.11340990000 1.0000000000 P 4 1.00 60.359740800 0.46555177000E-02 33.521755700 -0.22843712000E-01 18.617194900 0.18096233260 10.339724800 -0.98321367220 P 1 1.00 5.7426204000 1.0000000000 P 1 1.00 3.1894572000 1.0000000000 P 1 1.00 1.7714469000 1.0000000000 P 1 1.00 0.98388270000 1.0000000000 P 1 1.00 0.54646390000 1.0000000000 P 1 1.00 0.30351620000 1.0000000000 P 1 1.00 0.16857900000 1.0000000000 P 1 1.00 0.93632200000E-01 1.0000000000 D 3 1.00 36.132100200 0.11630779700E-01 20.066641900 -0.13654210540 11.144605500 0.99056598890 D 1 1.00 6.1895946000 1.0000000000 D 1 1.00 3.4376860000 1.0000000000 D 1 1.00 1.9093068000 1.0000000000 D 1 1.00 1.0604488000 1.0000000000 D 1 1.00 0.58898910000 1.0000000000 D 1 1.00 0.32713520000 1.0000000000 D 1 1.00 0.18169740000 1.0000000000 D 1 1.00 0.10091850000 1.0000000000 F 3 1.00 19.778720800 0.22434415900E-01 10.496700800 0.61531496500E-01 5.5707902000 -0.99785298110 F 1 1.00 2.9562078000 1.0000000000 F 1 1.00 1.4926320000 1.0000000000 F 1 1.00 0.71708190000 1.0000000000 F 1 1.00 0.38054150000 1.0000000000 F 1 1.00 0.19214570000 1.0000000000 F 1 1.00 0.10196870000 1.0000000000 G 2 1.00 5.6091452000 0.13077669540 2.6115038000 -0.71418799630 G 1 1.00 1.2631555000 -0.68762850570 G 1 1.00 0.62557380000 1.0000000000 G 1 1.00 0.31230100000 1.0000000000 H 1 1.00 3.1459108746 1.0000000000 H 1 1.00 1.5461882686 1.0000000000 H 1 1.00 0.75993830000 1.0000000000 I 1 1.00 2.4727146297 1.0000000000 I 1 1.00 0.95909570000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pt 0 S 3 1.00 37.536864300 0.10968273000E-01 23.162905600 -0.58723186300E-01 14.293408300 0.99821404740 S 1 1.00 8.8203445000 1.0000000000 S 1 1.00 5.4430402000 1.0000000000 S 1 1.00 3.3589462000 1.0000000000 S 1 1.00 2.0728570000 1.0000000000 S 1 1.00 1.2792036000 1.0000000000 S 1 1.00 0.78942940000 1.0000000000 S 1 1.00 0.48718010000 1.0000000000 S 1 1.00 0.30065440000 1.0000000000 S 1 1.00 0.18554390000 1.0000000000 S 1 1.00 0.11450550000 1.0000000000 P 4 1.00 61.770634500 0.48400079000E-02 34.305318300 -0.21847071400E-01 19.052367100 0.17893363140 10.581413300 -0.98360664660 P 1 1.00 5.8768527000 1.0000000000 P 1 1.00 3.2640099000 1.0000000000 P 1 1.00 1.8128540000 1.0000000000 P 1 1.00 1.0068807000 1.0000000000 P 1 1.00 0.55923740000 1.0000000000 P 1 1.00 0.31061080000 1.0000000000 P 1 1.00 0.17251950000 1.0000000000 P 1 1.00 0.95820900000E-01 1.0000000000 D 3 1.00 36.890320200 0.75488002600E-01 20.487733700 -0.43530185200E-01 11.378471300 -0.99619610740 D 1 1.00 6.3194811000 1.0000000000 D 1 1.00 3.5098247000 1.0000000000 D 1 1.00 1.9493729000 1.0000000000 D 1 1.00 1.0827020000 1.0000000000 D 1 1.00 0.60134880000 1.0000000000 D 1 1.00 0.33400000000 1.0000000000 D 1 1.00 0.18551030000 1.0000000000 D 1 1.00 0.10303620000 1.0000000000 F 3 1.00 21.397061500 0.34842578800E-01 11.355565200 0.19886101100E-01 5.7333987000 -0.99919494480 F 1 1.00 3.0424980000 1.0000000000 F 1 1.00 1.5362012000 1.0000000000 F 1 1.00 0.73801310000 1.0000000000 F 1 1.00 0.39164930000 1.0000000000 F 1 1.00 0.19775430000 1.0000000000 F 1 1.00 0.10494510000 1.0000000000 G 2 1.00 5.9481858000 0.17978900790 2.7933827000 -0.98370519600 G 1 1.00 1.3601524000 1.0000000000 G 1 1.00 0.67725420000 1.0000000000 G 1 1.00 0.33978200000 1.0000000000 H 1 1.00 3.1337507398 1.0000000000 H 1 1.00 1.5978314912 1.0000000000 H 1 1.00 0.81469960000 1.0000000000 I 1 1.00 2.5751285949 1.0000000000 I 1 1.00 1.0489488000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Au 0 S 1 1.00 13.230152900 1.0000000000 S 1 1.00 8.1639420000 1.0000000000 S 1 1.00 5.0378203000 1.0000000000 S 1 1.00 3.1087974000 1.0000000000 S 1 1.00 1.9184409000 1.0000000000 S 1 1.00 1.1838861000 1.0000000000 S 1 1.00 0.73059420000 1.0000000000 S 1 1.00 0.45086500000 1.0000000000 S 1 1.00 0.27824040000 1.0000000000 S 1 1.00 0.17171030000 1.0000000000 S 1 1.00 0.10596790000 1.0000000000 S 1 1.00 0.65396400000E-01 1.0000000000 S 1 1.00 0.40358300000E-01 1.0000000000 P 2 1.00 61.637200200 0.27129222000E-01 34.231213400 -0.11831795020 P 1 1.00 19.011211000 0.99260509170 P 1 1.00 10.558555700 1.0000000000 P 1 1.00 5.8641578000 1.0000000000 P 1 1.00 3.2569592000 1.0000000000 P 1 1.00 1.8089380000 1.0000000000 P 1 1.00 1.0047057000 1.0000000000 P 1 1.00 0.55802940000 1.0000000000 P 1 1.00 0.30993980000 1.0000000000 P 1 1.00 0.17214680000 1.0000000000 P 1 1.00 0.95613900000E-01 1.0000000000 D 2 1.00 36.817109800 0.47511464000E-02 20.447074900 0.48807605200E-01 D 1 1.00 11.355890200 -0.99879689840 D 1 1.00 6.3069398000 1.0000000000 D 1 1.00 3.5028593000 1.0000000000 D 1 1.00 1.9455043000 1.0000000000 D 1 1.00 1.0805533000 1.0000000000 D 1 1.00 0.60015540000 1.0000000000 D 1 1.00 0.33333720000 1.0000000000 D 1 1.00 0.18514210000 1.0000000000 D 1 1.00 0.10283180000 1.0000000000 F 2 1.00 14.548461700 0.12911770210 7.0261891000 -0.99162927500 F 1 1.00 2.8725676000 1.0000000000 F 1 1.00 1.4675241000 1.0000000000 F 1 1.00 0.68239860000 1.0000000000 F 1 1.00 0.37375580000 1.0000000000 F 1 1.00 0.18802120000 1.0000000000 F 1 1.00 0.99687300000E-01 1.0000000000 F 1 1.00 0.52909000000E-01 1.0000000000 G 2 1.00 6.2889648000 0.17618808160 2.9566811000 -0.98435652070 G 1 1.00 1.4449248000 1.0000000000 G 1 1.00 0.72326410000 1.0000000000 G 1 1.00 0.36498510000 1.0000000000 H 1 1.00 3.3686637327 1.0000000000 H 1 1.00 1.6452339487 1.0000000000 H 1 1.00 0.80352180000 1.0000000000 I 1 1.00 2.6958915368 1.0000000000 I 1 1.00 1.0368814000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Hg 0 S 1 1.00 31.910995500 0.12960076520 S 1 1.00 19.691345800 -0.99156625680 S 1 1.00 12.151171900 1.0000000000 S 1 1.00 7.4983880000 1.0000000000 S 1 1.00 4.6272600000 1.0000000000 S 1 1.00 2.8555213000 1.0000000000 S 1 1.00 1.7621858000 1.0000000000 S 1 1.00 1.0874819000 1.0000000000 S 1 1.00 0.67111300000 1.0000000000 S 1 1.00 0.41416350000 1.0000000000 S 1 1.00 0.25559360000 1.0000000000 S 1 1.00 0.15773540000 1.0000000000 S 1 1.00 0.97343900000E-01 1.0000000000 P 2 1.00 53.255448900 0.19274532060 29.576272600 -0.98124881730 P 1 1.00 16.425966400 1.0000000000 P 1 1.00 9.1227477000 1.0000000000 P 1 1.00 5.0667187000 1.0000000000 P 1 1.00 2.8140607000 1.0000000000 P 1 1.00 1.5629490000 1.0000000000 P 1 1.00 0.86808050000 1.0000000000 P 1 1.00 0.48214560000 1.0000000000 P 1 1.00 0.26779260000 1.0000000000 P 1 1.00 0.14873740000 1.0000000000 P 1 1.00 0.82611800000E-01 1.0000000000 D 2 1.00 32.314648200 0.26442060890 17.946548100 -0.96440745620 D 1 1.00 9.9671484000 1.0000000000 D 1 1.00 5.5356475000 1.0000000000 D 1 1.00 3.0744854000 1.0000000000 D 1 1.00 1.7075835000 1.0000000000 D 1 1.00 0.94840960000 1.0000000000 D 1 1.00 0.52676080000 1.0000000000 D 1 1.00 0.29257250000 1.0000000000 D 1 1.00 0.16250060000 1.0000000000 D 1 1.00 0.90256200000E-01 1.0000000000 F 2 1.00 18.627385400 0.27625354340 9.8856794000 -0.95418712640 F 1 1.00 5.2458607000 -0.11493871180 F 1 1.00 2.6486713000 1.0000000000 F 1 1.00 1.2105380000 1.0000000000 F 1 1.00 0.64248330000 1.0000000000 F 1 1.00 0.34095350000 1.0000000000 F 1 1.00 0.17215660000 1.0000000000 F 1 1.00 0.91360800000E-01 1.0000000000 G 2 1.00 6.9765145000 0.16449307070 3.1683298000 -0.98637823870 G 1 1.00 1.5901994000 1.0000000000 G 1 1.00 0.76276640000 1.0000000000 G 1 1.00 0.38491930000 1.0000000000 H 1 1.00 2.6352855245 1.0000000000 H 1 1.00 1.3221263529 1.0000000000 H 1 1.00 0.66331260000 1.0000000000 I 1 1.00 1.9536445792 1.0000000000 I 1 1.00 0.77882390000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Tl 0 S 3 1.00 76.399613500 0.52221360000E-02 47.143641400 -0.33024818400E-01 29.091232500 0.17927136640 S 1 1.00 17.951783000 -0.98323133990 S 1 1.00 11.077939000 1.0000000000 S 1 1.00 6.8362147000 1.0000000000 S 1 1.00 4.2186860000 1.0000000000 S 1 1.00 2.6034121000 1.0000000000 S 1 1.00 1.6066168000 1.0000000000 S 1 1.00 0.99148190000 1.0000000000 S 1 1.00 0.61187090000 1.0000000000 S 1 1.00 0.37760420000 1.0000000000 S 1 1.00 0.23303180000 1.0000000000 S 1 1.00 0.14381180000 1.0000000000 S 1 1.00 0.88751100000E-01 1.0000000000 P 3 1.00 159.82937290 0.18902180800E-01 88.763109600 -0.86177771100E-01 49.296465700 0.28716978350 P 1 1.00 27.378256200 -0.95380795490 P 1 1.00 15.205540600 1.0000000000 P 1 1.00 8.4450726000 1.0000000000 P 1 1.00 4.6903982000 1.0000000000 P 1 1.00 2.6050748000 1.0000000000 P 1 1.00 1.4468857000 1.0000000000 P 1 1.00 0.80362070000 1.0000000000 P 1 1.00 0.44634450000 1.0000000000 P 1 1.00 0.24790820000 1.0000000000 P 1 1.00 0.13769330000 1.0000000000 P 1 1.00 0.76477700000E-01 1.0000000000 D 2 1.00 53.736134400 0.62604860200E-01 29.843229000 -0.28226931720 D 1 1.00 16.574227700 0.95729027160 D 1 1.00 9.2050899000 1.0000000000 D 1 1.00 5.1124511000 1.0000000000 D 1 1.00 2.8394605000 1.0000000000 D 1 1.00 1.5770563000 1.0000000000 D 1 1.00 0.87591580000 1.0000000000 D 1 1.00 0.48649740000 1.0000000000 D 1 1.00 0.27020970000 1.0000000000 D 1 1.00 0.15007990000 1.0000000000 D 1 1.00 0.83357500000E-01 1.0000000000 F 2 1.00 31.808719000 0.35876586500E-01 17.305618300 -0.18978174000 F 1 1.00 7.9995396000 0.98117060790 F 1 1.00 3.0279438000 1.0000000000 F 1 1.00 1.4906224000 1.0000000000 F 1 1.00 0.59551450000 1.0000000000 F 1 1.00 0.32453770000 1.0000000000 F 1 1.00 0.15688840000 1.0000000000 F 1 1.00 0.85632800000E-01 1.0000000000 G 2 1.00 13.973097800 0.52150940000E-03 6.7307257000 0.99999986400 G 1 1.00 3.2191537000 1.0000000000 G 1 1.00 1.6106843000 1.0000000000 G 1 1.00 0.80386120000 1.0000000000 G 1 1.00 0.40486590000 1.0000000000 H 1 1.00 3.1384161652 1.0000000000 H 1 1.00 1.4106202088 1.0000000000 H 1 1.00 0.63402980000 0.82277967960 I 1 1.00 0.72111440000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Pb 0 S 3 1.00 46.352277000 0.19460829500E-01 28.602436900 -0.15767708440 17.649891200 0.98729894820 S 1 1.00 10.891495100 1.0000000000 S 1 1.00 6.7210771000 1.0000000000 S 1 1.00 4.1475879000 1.0000000000 S 1 1.00 2.5595116000 1.0000000000 S 1 1.00 1.5795117000 1.0000000000 S 1 1.00 0.97474770000 1.0000000000 S 1 1.00 0.60154030000 1.0000000000 S 1 1.00 0.37122710000 1.0000000000 S 1 1.00 0.22909560000 1.0000000000 S 1 1.00 0.14138230000 1.0000000000 S 1 1.00 0.87251800000E-01 1.0000000000 S 1 1.00 0.53846000000E-01 1.0000000000 P 3 1.00 167.18246030 0.19807796900E-01 92.846732600 -0.89847720100E-01 51.564391900 0.29620229740 P 1 1.00 28.637816300 -0.95068356320 P 1 1.00 15.905084500 1.0000000000 P 1 1.00 8.8335954000 1.0000000000 P 1 1.00 4.9061840000 1.0000000000 P 1 1.00 2.7249235000 1.0000000000 P 1 1.00 1.5134509000 1.0000000000 P 1 1.00 0.84059190000 1.0000000000 P 1 1.00 0.46687900000 1.0000000000 P 1 1.00 0.25931350000 1.0000000000 P 1 1.00 0.14402790000 1.0000000000 P 1 1.00 0.79996100000E-01 1.0000000000 D 2 1.00 56.232933500 0.63584737400E-01 31.229866700 -0.28359555580 D 1 1.00 17.344333700 0.95683360200 D 1 1.00 9.6327958000 1.0000000000 D 1 1.00 5.3499963000 1.0000000000 D 1 1.00 2.9713934000 1.0000000000 D 1 1.00 1.6503327000 1.0000000000 D 1 1.00 0.91661450000 1.0000000000 D 1 1.00 0.50910210000 1.0000000000 D 1 1.00 0.28276470000 1.0000000000 D 1 1.00 0.15705320000 1.0000000000 D 1 1.00 0.87230600000E-01 1.0000000000 F 2 1.00 37.224147600 0.40010970000E-01 20.053205500 -0.18288898970 F 1 1.00 8.5253124000 0.98231906210 F 1 1.00 3.1458547000 1.0000000000 F 1 1.00 1.5224318000 1.0000000000 F 1 1.00 0.60528110000 1.0000000000 F 1 1.00 0.33426020000 1.0000000000 F 1 1.00 0.16329660000 1.0000000000 F 1 1.00 0.81753500000E-01 1.0000000000 G 2 1.00 14.518470600 0.52150940000E-03 7.0936690000 0.99999986400 G 1 1.00 3.5422304000 1.0000000000 G 1 1.00 1.7967609000 1.0000000000 G 1 1.00 0.85817140000 1.0000000000 G 1 1.00 0.43221930000 1.0000000000 H 1 1.00 3.0126013886 1.0000000000 H 1 1.00 1.4005222553 1.0000000000 H 1 1.00 0.65108600000 0.72884531890 I 1 1.00 0.78087970000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Bi 0 S 3 1.00 82.611653500 0.51569557000E-02 50.976883100 -0.33468765400E-01 31.456635900 0.17967003040 S 1 1.00 19.411439500 -0.98314389980 S 1 1.00 11.978684400 1.0000000000 S 1 1.00 7.3920661000 1.0000000000 S 1 1.00 4.5617066000 1.0000000000 S 1 1.00 2.8150952000 1.0000000000 S 1 1.00 1.7372506000 1.0000000000 S 1 1.00 1.0720991000 1.0000000000 S 1 1.00 0.66162200000 1.0000000000 S 1 1.00 0.40830710000 1.0000000000 S 1 1.00 0.25197960000 1.0000000000 S 1 1.00 0.15550510000 1.0000000000 S 1 1.00 0.95967500000E-01 1.0000000000 P 3 1.00 169.87460350 0.18798473700E-01 94.341845800 -0.85452766100E-01 52.394734600 0.28423510220 P 1 1.00 29.098971800 -0.95475381580 P 1 1.00 16.161204500 1.0000000000 P 1 1.00 8.9758430000 1.0000000000 P 1 1.00 4.9851884000 1.0000000000 P 1 1.00 2.7688030000 1.0000000000 P 1 1.00 1.5378220000 1.0000000000 P 1 1.00 0.85412800000 1.0000000000 P 1 1.00 0.47439720000 1.0000000000 P 1 1.00 0.26348920000 1.0000000000 P 1 1.00 0.14634720000 1.0000000000 P 1 1.00 0.81284300000E-01 1.0000000000 D 2 1.00 57.016346900 0.21311128760 31.664948000 -0.97702793160 D 1 1.00 17.585967600 1.0000000000 D 1 1.00 9.7669958000 1.0000000000 D 1 1.00 5.4245302000 1.0000000000 D 1 1.00 3.0127896000 1.0000000000 D 1 1.00 1.6733244000 1.0000000000 D 1 1.00 0.92938430000 1.0000000000 D 1 1.00 0.51619470000 1.0000000000 D 1 1.00 0.28670410000 1.0000000000 D 1 1.00 0.15924120000 1.0000000000 D 1 1.00 0.88445800000E-01 1.0000000000 F 2 1.00 79.419430300 0.31421868700E-01 34.382139800 -0.75029509300E-01 F 1 1.00 16.050370400 0.59051531000E-02 F 1 1.00 7.6116421000 0.99666863500 F 1 1.00 3.4730667000 1.0000000000 F 1 1.00 1.6906521000 1.0000000000 F 1 1.00 0.73148620000 1.0000000000 F 1 1.00 0.37659470000 1.0000000000 F 1 1.00 0.18159290000 1.0000000000 G 2 1.00 15.061420100 0.52150940000E-03 7.4277684000 0.99999986400 G 1 1.00 3.7475666000 1.0000000000 G 1 1.00 1.9054975000 1.0000000000 G 1 1.00 0.90612830000 1.0000000000 G 1 1.00 0.45637290000 1.0000000000 H 1 1.00 3.0414078546 1.0000000000 H 1 1.00 1.3914762540 1.0000000000 H 1 1.00 0.63661510000 1.0000000000 I 1 1.00 0.78842250000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Po 0 S 3 1.00 85.797663800 0.51330457000E-02 52.942863300 -0.33503231200E-01 32.669796000 0.17972202110 S 1 1.00 20.160063300 -0.98313334830 S 1 1.00 12.440655600 1.0000000000 S 1 1.00 7.6771494000 1.0000000000 S 1 1.00 4.7376339000 1.0000000000 S 1 1.00 2.9236624000 1.0000000000 S 1 1.00 1.8042496000 1.0000000000 S 1 1.00 1.1134458000 1.0000000000 S 1 1.00 0.68713820000 1.0000000000 S 1 1.00 0.42405390000 1.0000000000 S 1 1.00 0.26169740000 1.0000000000 S 1 1.00 0.16150230000 1.0000000000 S 1 1.00 0.99668600000E-01 1.0000000000 P 3 1.00 175.18933760 0.18740958300E-01 97.293445500 -0.85021505500E-01 54.033967800 0.28262848220 P 1 1.00 30.009368600 -0.95527025560 P 1 1.00 16.666827500 1.0000000000 P 1 1.00 9.2566632000 1.0000000000 P 1 1.00 5.1411561000 1.0000000000 P 1 1.00 2.8554284000 1.0000000000 P 1 1.00 1.5859346000 1.0000000000 P 1 1.00 0.88085040000 1.0000000000 P 1 1.00 0.48923930000 1.0000000000 P 1 1.00 0.27173280000 1.0000000000 P 1 1.00 0.15092590000 1.0000000000 P 1 1.00 0.83827400000E-01 1.0000000000 D 2 1.00 58.645340300 0.21163926420 32.569635800 -0.97734785100 D 1 1.00 18.088409900 1.0000000000 D 1 1.00 10.046045100 1.0000000000 D 1 1.00 5.5795125000 1.0000000000 D 1 1.00 3.0988669000 1.0000000000 D 1 1.00 1.7211324000 1.0000000000 D 1 1.00 0.95593740000 1.0000000000 D 1 1.00 0.53094270000 1.0000000000 D 1 1.00 0.29489540000 1.0000000000 D 1 1.00 0.16379080000 1.0000000000 D 1 1.00 0.90972800000E-01 1.0000000000 F 2 1.00 95.189976500 0.22346781400E-01 40.129569300 -0.52084722600E-01 F 1 1.00 17.518241400 -0.35176552000E-02 F 1 1.00 7.8843224000 0.99838641270 F 1 1.00 3.6407116000 1.0000000000 F 1 1.00 1.7158572000 1.0000000000 F 1 1.00 0.82077990000 1.0000000000 F 1 1.00 0.39617690000 1.0000000000 F 1 1.00 0.19180730000 1.0000000000 G 2 1.00 14.728223700 0.19397231800E-01 7.0136318000 0.12119250730 G 1 1.00 3.8310885000 -0.99243948110 G 1 1.00 1.8967687000 1.0000000000 G 1 1.00 0.80467550000 1.0000000000 G 1 1.00 0.40373420000 1.0000000000 H 1 1.00 3.2615763081 1.0000000000 H 1 1.00 1.4463181188 1.0000000000 H 1 1.00 0.64135740000 1.0000000000 I 1 1.00 0.81029110000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** At 0 S 3 1.00 88.559737500 0.53788190000E-02 54.647246400 -0.33840689000E-01 33.721530800 0.17912502090 S 1 1.00 20.809073800 -0.98322942540 S 1 1.00 12.841156100 1.0000000000 S 1 1.00 7.9242989000 1.0000000000 S 1 1.00 4.8901520000 1.0000000000 S 1 1.00 3.0177835000 1.0000000000 S 1 1.00 1.8623336000 1.0000000000 S 1 1.00 1.1492909000 1.0000000000 S 1 1.00 0.70925920000 1.0000000000 S 1 1.00 0.43770540000 1.0000000000 S 1 1.00 0.27012220000 1.0000000000 S 1 1.00 0.16670150000 1.0000000000 S 1 1.00 0.10287720000 1.0000000000 P 3 1.00 179.99041200 0.63288642500E-01 99.959778200 -0.28709249400 55.514771900 0.95580983860 P 1 1.00 30.831777200 1.0000000000 P 1 1.00 17.123582900 1.0000000000 P 1 1.00 9.5103426000 1.0000000000 P 1 1.00 5.2820498000 1.0000000000 P 1 1.00 2.9336816000 1.0000000000 P 1 1.00 1.6293973000 1.0000000000 P 1 1.00 0.90499020000 1.0000000000 P 1 1.00 0.50264690000 1.0000000000 P 1 1.00 0.27917960000 1.0000000000 P 1 1.00 0.15506200000 1.0000000000 P 1 1.00 0.86124600000E-01 1.0000000000 D 2 1.00 59.994624300 0.20913459900 33.322264100 -0.97788686440 D 1 1.00 18.508109700 1.0000000000 D 1 1.00 10.280031800 1.0000000000 D 1 1.00 5.7099343000 1.0000000000 D 1 1.00 3.1715493000 1.0000000000 D 1 1.00 1.7616310000 1.0000000000 D 1 1.00 0.97850030000 1.0000000000 D 1 1.00 0.54351180000 1.0000000000 D 1 1.00 0.30189670000 1.0000000000 D 1 1.00 0.16769060000 1.0000000000 D 1 1.00 0.93144900000E-01 1.0000000000 F 2 1.00 105.79379170 0.14029438700E-01 43.620255900 -0.32391783500E-01 F 1 1.00 18.739577900 -0.25226413300E-01 F 1 1.00 8.3468845000 0.99905834430 F 1 1.00 3.8332257000 1.0000000000 F 1 1.00 1.8039219000 1.0000000000 F 1 1.00 0.86419960000 1.0000000000 F 1 1.00 0.41852680000 1.0000000000 F 1 1.00 0.20343000000 1.0000000000 G 2 1.00 15.179119600 0.14428737400E-01 7.3207832000 0.10856794710 G 1 1.00 4.0281252000 -0.89015841550 G 1 1.00 2.0008879000 -0.44229267190 G 1 1.00 1.0013932000 1.0000000000 G 1 1.00 0.50243440000 1.0000000000 H 1 1.00 3.6184985407 1.0000000000 H 1 1.00 1.5692690550 1.0000000000 H 1 1.00 0.68056000000 1.0000000000 I 1 1.00 0.83031980000 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Rn 0 S 3 1.00 94.758919125 0.53788190000E-02 58.472553648 -0.33840689000E-01 36.082037956 0.17912502090 S 1 1.00 22.265708966 -0.98322942540 S 1 1.00 13.740037027 1.0000000000 S 1 1.00 8.4789998230 1.0000000000 S 1 1.00 5.2324626400 1.0000000000 S 1 1.00 3.2290283450 1.0000000000 S 1 1.00 1.9926969520 1.0000000000 S 1 1.00 1.2297412630 1.0000000000 S 1 1.00 0.75890734400 1.0000000000 S 1 1.00 0.46834477800 1.0000000000 S 1 1.00 0.28903075400 1.0000000000 S 1 1.00 0.17837060500 1.0000000000 S 1 1.00 0.11007860400 1.0000000000 P 3 1.00 192.58974084 0.63288642500E-01 106.95696267 -0.28709249400 59.400805933 0.95580983860 P 1 1.00 32.990001604 1.0000000000 P 1 1.00 18.322233703 1.0000000000 P 1 1.00 10.176066582 1.0000000000 P 1 1.00 5.6517932860 1.0000000000 P 1 1.00 3.1390393120 1.0000000000 P 1 1.00 1.7434551110 1.0000000000 P 1 1.00 0.96833951400 1.0000000000 P 1 1.00 0.53783218300 1.0000000000 P 1 1.00 0.29872217200 1.0000000000 P 1 1.00 0.16591634000 1.0000000000 P 1 1.00 0.92153322000E-01 1.0000000000 D 2 1.00 64.194248001 0.20913459900 35.654822587 -0.97788686440 D 1 1.00 19.803677379 1.0000000000 D 1 1.00 10.999634026 1.0000000000 D 1 1.00 6.1096297010 1.0000000000 D 1 1.00 3.3935577510 1.0000000000 D 1 1.00 1.8849451700 1.0000000000 D 1 1.00 1.0469953210 1.0000000000 D 1 1.00 0.58155762600 1.0000000000 D 1 1.00 0.32302946900 1.0000000000 D 1 1.00 0.17942894200 1.0000000000 D 1 1.00 0.99665043000E-01 1.0000000000 F 2 1.00 113.19935712 0.14029438700E-01 46.673673813 -0.32391783500E-01 F 1 1.00 20.051348353 -0.25226413300E-01 F 1 1.00 8.9311664150 0.99905834430 F 1 1.00 4.1015514990 1.0000000000 F 1 1.00 1.9301964330 1.0000000000 F 1 1.00 0.92469357200 1.0000000000 F 1 1.00 0.44782367600 1.0000000000 F 1 1.00 0.21767010000 1.0000000000 G 2 1.00 16.241657972 0.14428737400E-01 7.8332380240 0.10856794710 G 1 1.00 4.3100939640 -0.89015841550 G 1 1.00 2.1409500530 -0.44229267190 G 1 1.00 1.0714907240 1.0000000000 G 1 1.00 0.53760480800 1.0000000000 H 1 1.00 3.8717934385 1.0000000000 H 1 1.00 1.6791178889 1.0000000000 H 1 1.00 0.72819920000 1.0000000000 I 1 1.00 0.88844218600 1.0000000000 ! F. Weigend; J. Comput. Chem. 29, 167 (2008) **** Ce 0 S 6 1.00 794.08890830 -0.36875760000 489.99958560 1.6782299000 302.36255880 -4.0269060000 186.58026320 7.0630590000 115.13528860 -10.577246100 71.048668500 14.980293100 S 1 1.00 43.843765100 1.0000000000 S 1 1.00 27.056014600 1.0000000000 S 1 1.00 16.696427800 1.0000000000 S 1 1.00 10.303546500 1.0000000000 S 1 1.00 6.3584756000 1.0000000000 S 1 1.00 3.9239373000 1.0000000000 S 1 1.00 2.4215507000 1.0000000000 S 1 1.00 1.4944011000 1.0000000000 S 1 1.00 0.92223710000 1.0000000000 S 1 1.00 0.56914050000 1.0000000000 S 1 1.00 0.35123480000 1.0000000000 S 1 1.00 0.21675860000 1.0000000000 S 1 1.00 0.13376910000 1.0000000000 S 1 1.00 0.82553400000E-01 1.0000000000 P 3 1.00 271.36449920 0.56451661300E-01 150.70494130 -0.26946071050 83.696825700 0.96135536380 P 1 1.00 46.483300200 1.0000000000 P 1 1.00 25.816111600 1.0000000000 P 1 1.00 14.338048700 1.0000000000 P 1 1.00 7.9633179000 1.0000000000 P 1 1.00 4.4228507000 1.0000000000 P 1 1.00 2.4564853000 1.0000000000 P 1 1.00 1.3643605000 1.0000000000 P 1 1.00 0.75778610000 1.0000000000 P 1 1.00 0.42088760000 1.0000000000 P 1 1.00 0.23376910000 1.0000000000 P 1 1.00 0.12984010000 1.0000000000 P 1 1.00 0.72115900000E-01 1.0000000000 D 1 1.00 162.53232050 1.0000000000 D 1 1.00 90.264223200 1.0000000000 D 1 1.00 50.130140800 1.0000000000 D 1 1.00 27.841262400 1.0000000000 D 1 1.00 15.462688400 1.0000000000 D 1 1.00 8.5878911000 1.0000000000 D 1 1.00 4.7697197000 1.0000000000 D 1 1.00 2.6491304000 1.0000000000 D 1 1.00 1.4713546000 1.0000000000 D 1 1.00 0.81721110000 1.0000000000 D 1 1.00 0.45389290000 1.0000000000 D 1 1.00 0.25210070000 1.0000000000 D 1 1.00 0.14002180000 1.0000000000 D 1 1.00 0.77771000000E-01 1.0000000000 F 1 1.00 95.447237000 1.0000000000 F 1 1.00 53.074197300 1.0000000000 F 1 1.00 29.549700000 1.0000000000 F 1 1.00 16.493445200 1.0000000000 F 1 1.00 9.2519067000 1.0000000000 F 1 1.00 5.1384868000 1.0000000000 F 1 1.00 2.8539347000 1.0000000000 F 1 1.00 1.5577044000 1.0000000000 F 1 1.00 0.86733240000 1.0000000000 F 1 1.00 0.48413930000 1.0000000000 F 1 1.00 0.27158900000 1.0000000000 F 1 1.00 0.15084600000 1.0000000000 F 1 1.00 0.83783000000E-01 1.0000000000 G 1 1.00 17.733093000 1.0000000000 G 1 1.00 9.1553003000 1.0000000000 G 1 1.00 4.7269678000 1.0000000000 G 1 1.00 2.4406823000 1.0000000000 G 1 1.00 1.2602452000 1.0000000000 G 1 1.00 0.65074470000 1.0000000000 G 1 1.00 0.33602740000 1.0000000000 G 1 1.00 0.17351770000 1.0000000000 G 1 1.00 0.89601400000E-01 1.0000000000 H 2 1.00 21.402313400 0.22011634410 9.8739961000 0.97547362600 H 1 1.00 4.7697232000 1.0000000000 H 1 1.00 2.2647117000 1.0000000000 H 1 1.00 1.1130530000 1.0000000000 H 1 1.00 0.53769350000 1.0000000000 H 1 1.00 0.29794330000 1.0000000000 H 1 1.00 0.10885050000 1.0000000000 I 2 1.00 35.640088700 0.32304386110 14.216179300 0.94638399380 I 1 1.00 6.1961243000 1.0000000000 I 1 1.00 2.7908661000 1.0000000000 I 1 1.00 1.2548772000 1.0000000000 I 1 1.00 0.54837380000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pr 0 S 6 1.00 784.69005340 -0.33835290000 484.19993900 1.5459595000 298.78378850 -3.7223654000 184.37189480 6.5668622000 113.77254460 -9.9626177000 70.207734800 14.592353700 S 1 1.00 43.324829300 1.0000000000 S 1 1.00 26.735779000 1.0000000000 S 1 1.00 16.498808500 1.0000000000 S 1 1.00 10.181593500 1.0000000000 S 1 1.00 6.2832165000 1.0000000000 S 1 1.00 3.8774935000 1.0000000000 S 1 1.00 2.3928891000 1.0000000000 S 1 1.00 1.4767133000 1.0000000000 S 1 1.00 0.91132150000 1.0000000000 S 1 1.00 0.56240410000 1.0000000000 S 1 1.00 0.34707760000 1.0000000000 S 1 1.00 0.21419310000 1.0000000000 S 1 1.00 0.13218580000 1.0000000000 S 1 1.00 0.81576300000E-01 1.0000000000 P 3 1.00 269.42768290 0.56830353900E-01 149.62931140 -0.26706400480 83.099454400 0.96200162590 P 1 1.00 46.151533800 1.0000000000 P 1 1.00 25.631853600 1.0000000000 P 1 1.00 14.235713400 1.0000000000 P 1 1.00 7.9064812000 1.0000000000 P 1 1.00 4.3912834000 1.0000000000 P 1 1.00 2.4389525000 1.0000000000 P 1 1.00 1.3546226000 1.0000000000 P 1 1.00 0.75237760000 1.0000000000 P 1 1.00 0.41788360000 1.0000000000 P 1 1.00 0.23210060000 1.0000000000 P 1 1.00 0.12891340000 1.0000000000 P 1 1.00 0.71601100000E-01 1.0000000000 D 1 1.00 162.63930500 1.0000000000 D 1 1.00 90.323638200 1.0000000000 D 1 1.00 50.163138200 1.0000000000 D 1 1.00 27.859588500 1.0000000000 D 1 1.00 15.472866500 1.0000000000 D 1 1.00 8.5935439000 1.0000000000 D 1 1.00 4.7728593000 1.0000000000 D 1 1.00 2.6508742000 1.0000000000 D 1 1.00 1.4723231000 1.0000000000 D 1 1.00 0.81774900000 1.0000000000 D 1 1.00 0.45419170000 1.0000000000 D 1 1.00 0.25226670000 1.0000000000 D 1 1.00 0.14011400000 1.0000000000 D 1 1.00 0.77822200000E-01 1.0000000000 F 1 1.00 95.908102600 1.0000000000 F 1 1.00 53.330465300 1.0000000000 F 1 1.00 29.692380300 1.0000000000 F 1 1.00 16.573083500 1.0000000000 F 1 1.00 9.2965794000 1.0000000000 F 1 1.00 5.1632979000 1.0000000000 F 1 1.00 2.8677149000 1.0000000000 F 1 1.00 1.5652258000 1.0000000000 F 1 1.00 0.87152030000 1.0000000000 F 1 1.00 0.48647690000 1.0000000000 F 1 1.00 0.27290040000 1.0000000000 F 1 1.00 0.15157440000 1.0000000000 F 1 1.00 0.84187500000E-01 1.0000000000 G 1 1.00 32.972129100 1.0000000000 G 1 1.00 18.144533500 1.0000000000 G 1 1.00 9.5943324000 1.0000000000 G 1 1.00 5.0230820000 1.0000000000 G 1 1.00 2.5441028000 1.0000000000 G 1 1.00 1.3632576000 1.0000000000 G 1 1.00 0.72089150000 1.0000000000 G 1 1.00 0.37743550000 1.0000000000 G 1 1.00 0.18980100000 1.0000000000 H 2 1.00 24.344324900 0.22399797080 10.791969500 0.97458961060 H 1 1.00 5.2131586000 1.0000000000 H 1 1.00 2.4560068000 1.0000000000 H 1 1.00 1.1458866000 1.0000000000 H 1 1.00 0.58768220000 1.0000000000 H 1 1.00 0.28389920000 1.0000000000 H 1 1.00 0.12457290000 1.0000000000 I 2 1.00 37.922434300 0.32889454670 15.137773400 0.94436665400 I 1 1.00 6.5597077000 1.0000000000 I 1 1.00 2.9266317000 1.0000000000 I 1 1.00 1.2865281000 1.0000000000 I 1 1.00 0.53648720000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Nd 0 S 6 1.00 741.42025480 -0.27865340000 459.26174210 1.3223421000 286.09117230 -3.2239265000 177.21945080 5.7994617000 110.46719180 -8.9393167000 68.515450400 13.589012800 S 1 1.00 42.707430200 1.0000000000 S 1 1.00 26.357309500 1.0000000000 S 1 1.00 16.266812900 1.0000000000 S 1 1.00 10.039389300 1.0000000000 S 1 1.00 6.1960544000 1.0000000000 S 1 1.00 3.8240708000 1.0000000000 S 1 1.00 2.3601471000 1.0000000000 S 1 1.00 1.4566471000 1.0000000000 S 1 1.00 0.89902430000 1.0000000000 S 1 1.00 0.55486840000 1.0000000000 S 1 1.00 0.34245990000 1.0000000000 S 1 1.00 0.21136360000 1.0000000000 S 1 1.00 0.13045210000 1.0000000000 S 1 1.00 0.81319300000E-01 1.0000000000 P 3 1.00 267.40348640 0.82713537700E-01 148.50515390 -0.37843949010 82.475132400 0.92192300280 P 1 1.00 45.804799700 1.0000000000 P 1 1.00 25.439282800 1.0000000000 P 1 1.00 14.128761200 1.0000000000 P 1 1.00 7.8470802000 1.0000000000 P 1 1.00 4.3582919000 1.0000000000 P 1 1.00 2.4206288000 1.0000000000 P 1 1.00 1.3444454000 1.0000000000 P 1 1.00 0.74672500000 1.0000000000 P 1 1.00 0.41474410000 1.0000000000 P 1 1.00 0.23035680000 1.0000000000 P 1 1.00 0.12794480000 1.0000000000 P 1 1.00 0.71063200000E-01 1.0000000000 D 1 1.00 650.54481840 1.0000000000 D 1 1.00 298.48321610 1.0000000000 D 1 1.00 139.42351050 1.0000000000 D 1 1.00 66.217559200 1.0000000000 D 1 1.00 31.933664400 1.0000000000 D 1 1.00 15.615333000 1.0000000000 D 1 1.00 7.7311118000 1.0000000000 D 1 1.00 3.8695204000 1.0000000000 D 1 1.00 1.9548368000 1.0000000000 D 1 1.00 0.99516710000 1.0000000000 D 1 1.00 0.50967220000 1.0000000000 D 1 1.00 0.26215570000 1.0000000000 D 1 1.00 0.13519350000 1.0000000000 D 1 1.00 0.69779700000E-01 1.0000000000 F 1 1.00 217.55369420 1.0000000000 F 1 1.00 119.74466360 1.0000000000 F 1 1.00 61.454835400 1.0000000000 F 1 1.00 32.964676400 1.0000000000 F 1 1.00 16.840927500 1.0000000000 F 1 1.00 8.3963587000 1.0000000000 F 1 1.00 4.2481859000 1.0000000000 F 1 1.00 2.2628675000 1.0000000000 F 1 1.00 1.0976556000 1.0000000000 F 1 1.00 0.53211100000 1.0000000000 F 1 1.00 0.28777890000 1.0000000000 F 1 1.00 0.14749710000 1.0000000000 F 1 1.00 0.79888700000E-01 1.0000000000 G 1 1.00 47.703656200 1.0000000000 G 1 1.00 19.129345400 1.0000000000 G 1 1.00 10.250985000 1.0000000000 G 1 1.00 5.4389944000 1.0000000000 G 1 1.00 2.8858842000 1.0000000000 G 1 1.00 1.5312456000 1.0000000000 G 1 1.00 0.81248410000 1.0000000000 G 1 1.00 0.43110920000 1.0000000000 G 1 1.00 0.21332820000 1.0000000000 H 2 1.00 53.034527800 0.12302632710 22.088099600 0.99240340730 H 1 1.00 10.621420200 1.0000000000 H 1 1.00 5.1308677000 1.0000000000 H 1 1.00 2.3605758000 1.0000000000 H 1 1.00 1.1353834000 1.0000000000 H 1 1.00 0.57842330000 1.0000000000 H 1 1.00 0.27942690000 1.0000000000 I 2 1.00 40.176418500 0.33671001960 16.121399800 0.94160839140 I 1 1.00 6.9773521000 1.0000000000 I 1 1.00 3.0979462000 1.0000000000 I 1 1.00 1.3515068000 1.0000000000 I 1 1.00 0.52962490000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Pm 0 S 6 1.00 739.44891300 -0.17948220000 458.04062380 0.94350110000 285.33049240 -2.3851741000 176.74824690 4.3957901000 110.17347370 -6.9489917000 68.333276600 11.166290200 S 1 1.00 42.593876600 1.0000000000 S 1 1.00 26.287228800 1.0000000000 S 1 1.00 16.223561500 1.0000000000 S 1 1.00 10.012695800 1.0000000000 S 1 1.00 6.1795799000 1.0000000000 S 1 1.00 3.8139031000 1.0000000000 S 1 1.00 2.3538718000 1.0000000000 S 1 1.00 1.4527741000 1.0000000000 S 1 1.00 0.89663390000 1.0000000000 S 1 1.00 0.55339310000 1.0000000000 S 1 1.00 0.34154930000 1.0000000000 S 1 1.00 0.21080160000 1.0000000000 S 1 1.00 0.13010530000 1.0000000000 S 1 1.00 0.81103100000E-01 1.0000000000 P 3 1.00 305.91761640 0.82397785700E-01 165.45136760 -0.38215544530 89.824781500 0.92041719920 P 1 1.00 48.938960400 1.0000000000 P 1 1.00 26.749614600 1.0000000000 P 1 1.00 14.664076800 1.0000000000 P 1 1.00 8.0600060000 1.0000000000 P 1 1.00 4.4404545000 1.0000000000 P 1 1.00 2.4513084000 1.0000000000 P 1 1.00 1.3555427000 1.0000000000 P 1 1.00 0.75065210000 1.0000000000 P 1 1.00 0.41614000000 1.0000000000 P 1 1.00 0.23087670000 1.0000000000 P 1 1.00 0.12815180000 1.0000000000 P 1 1.00 0.71143800000E-01 1.0000000000 D 1 1.00 626.82240240 1.0000000000 D 1 1.00 294.54274580 1.0000000000 D 1 1.00 140.20914720 1.0000000000 D 1 1.00 67.546662500 1.0000000000 D 1 1.00 32.899555400 1.0000000000 D 1 1.00 16.183725300 1.0000000000 D 1 1.00 8.0315407000 1.0000000000 D 1 1.00 4.0166850000 1.0000000000 D 1 1.00 2.0220430000 1.0000000000 D 1 1.00 1.0234388000 1.0000000000 D 1 1.00 0.52019850000 1.0000000000 D 1 1.00 0.26521140000 1.0000000000 D 1 1.00 0.13545870000 1.0000000000 D 1 1.00 0.69228600000E-01 1.0000000000 F 1 1.00 222.24933630 1.0000000000 F 1 1.00 113.04053570 1.0000000000 F 1 1.00 62.630815300 1.0000000000 F 1 1.00 33.403277800 1.0000000000 F 1 1.00 16.950831500 1.0000000000 F 1 1.00 9.0750650000 1.0000000000 F 1 1.00 4.7689651000 1.0000000000 F 1 1.00 2.4482785000 1.0000000000 F 1 1.00 1.1453492000 1.0000000000 F 1 1.00 0.54284780000 1.0000000000 F 1 1.00 0.28954380000 1.0000000000 F 1 1.00 0.14694160000 1.0000000000 F 1 1.00 0.78376000000E-01 1.0000000000 G 1 1.00 37.218658400 1.0000000000 G 1 1.00 18.609329200 1.0000000000 G 1 1.00 9.3046646000 1.0000000000 G 1 1.00 4.6523323000 1.0000000000 G 1 1.00 2.3261662000 1.0000000000 G 1 1.00 1.1630831000 1.0000000000 G 1 1.00 0.58154150000 1.0000000000 G 1 1.00 0.29077080000 1.0000000000 G 1 1.00 0.72692700000E-01 1.0000000000 H 2 1.00 60.907415900 0.12975895900 23.862487000 0.99154556760 H 1 1.00 11.103675400 1.0000000000 H 1 1.00 5.3626160000 1.0000000000 H 1 1.00 2.5899589000 1.0000000000 H 1 1.00 1.2508738000 1.0000000000 H 1 1.00 0.60413890000 1.0000000000 H 1 1.00 0.29178360000 1.0000000000 I 2 1.00 43.599212100 0.33809725550 17.627907000 0.94111117610 I 1 1.00 7.6774917000 1.0000000000 I 1 1.00 3.4364489000 1.0000000000 I 1 1.00 1.5189780000 1.0000000000 I 1 1.00 0.60310390000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Sm 0 S 6 1.00 2626.3938103 0.11028700000 478.55983020 0.42701570000 283.39335170 -1.1751476000 175.53144690 2.5507316000 109.40450520 -4.4101922000 67.849828700 7.9712622000 S 1 1.00 42.288475000 1.0000000000 S 1 1.00 26.096244200 1.0000000000 S 1 1.00 16.104147800 1.0000000000 S 1 1.00 9.9380440000 1.0000000000 S 1 1.00 6.1329184000 1.0000000000 S 1 1.00 3.7847417000 1.0000000000 S 1 1.00 2.3356499000 1.0000000000 S 1 1.00 1.4413895000 1.0000000000 S 1 1.00 0.88952220000 1.0000000000 S 1 1.00 0.54895110000 1.0000000000 S 1 1.00 0.33877530000 1.0000000000 S 1 1.00 0.20906940000 1.0000000000 S 1 1.00 0.12902380000 1.0000000000 S 1 1.00 0.80421200000E-01 1.0000000000 P 3 1.00 1134.7384056 0.11477408900 539.68287240 -0.37154142420 259.08409670 0.92129467520 P 1 1.00 125.46170470 1.0000000000 P 1 1.00 61.242235200 1.0000000000 P 1 1.00 30.112994500 1.0000000000 P 1 1.00 14.904129800 1.0000000000 P 1 1.00 7.4197527000 1.0000000000 P 1 1.00 3.7125901000 1.0000000000 P 1 1.00 1.8656876000 1.0000000000 P 1 1.00 0.94089340000 1.0000000000 P 1 1.00 0.47582060000 1.0000000000 P 1 1.00 0.24110490000 1.0000000000 P 1 1.00 0.12231670000 1.0000000000 P 1 1.00 0.62078000000E-01 1.0000000000 D 1 1.00 521.37262390 1.0000000000 D 1 1.00 261.73323490 1.0000000000 D 1 1.00 131.39230630 1.0000000000 D 1 1.00 65.960110700 1.0000000000 D 1 1.00 33.112590500 1.0000000000 D 1 1.00 16.622840800 1.0000000000 D 1 1.00 8.3448321000 1.0000000000 D 1 1.00 4.1891913000 1.0000000000 D 1 1.00 2.1030180000 1.0000000000 D 1 1.00 1.0557375000 1.0000000000 D 1 1.00 0.52999160000 1.0000000000 D 1 1.00 0.26606160000 1.0000000000 D 1 1.00 0.13356580000 1.0000000000 D 1 1.00 0.67051500000E-01 1.0000000000 F 1 1.00 59.463561700 1.0000000000 F 1 1.00 32.850901800 1.0000000000 F 1 1.00 17.969567700 1.0000000000 F 1 1.00 9.9280326000 1.0000000000 F 1 1.00 5.4445097000 1.0000000000 F 1 1.00 3.0121940000 1.0000000000 F 1 1.00 1.6315710000 1.0000000000 F 1 1.00 0.86300750000 1.0000000000 F 1 1.00 0.47686820000 1.0000000000 F 1 1.00 0.26349750000 1.0000000000 F 1 1.00 0.14415740000 1.0000000000 F 1 1.00 0.79656400000E-01 1.0000000000 F 1 1.00 0.44016600000E-01 1.0000000000 G 1 1.00 43.177375800 1.0000000000 G 1 1.00 21.932933100 1.0000000000 G 1 1.00 11.943083500 1.0000000000 G 1 1.00 6.4390928000 1.0000000000 G 1 1.00 3.4716900000 1.0000000000 G 1 1.00 1.8718173000 1.0000000000 G 1 1.00 0.98471950000 1.0000000000 G 1 1.00 0.51381760000 1.0000000000 G 1 1.00 0.27703810000 1.0000000000 H 2 1.00 65.631674900 0.14560987660 25.824781900 0.98934208640 H 1 1.00 11.894106500 1.0000000000 H 1 1.00 5.7443616000 1.0000000000 H 1 1.00 2.7743288000 1.0000000000 H 1 1.00 1.3399190000 1.0000000000 H 1 1.00 0.64714540000 1.0000000000 H 1 1.00 0.31255470000 1.0000000000 I 2 1.00 46.625748000 0.33473854970 20.076585500 0.94231104380 I 1 1.00 8.9050721000 1.0000000000 I 1 1.00 4.0367079000 1.0000000000 I 1 1.00 1.8543116000 1.0000000000 I 1 1.00 0.85561250000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Eu 0 S 6 1.00 2382.4959793 0.10409240000 453.67985920 0.30660770000 282.58690560 -0.74905570000 175.03194100 1.5073810000 109.09317520 -2.5821814000 67.656749900 5.2700913000 S 1 1.00 42.168135700 1.0000000000 S 1 1.00 26.021982700 1.0000000000 S 1 1.00 16.058320500 1.0000000000 S 1 1.00 9.9097636000 1.0000000000 S 1 1.00 6.1154661000 1.0000000000 S 1 1.00 3.7739715000 1.0000000000 S 1 1.00 2.3290034000 1.0000000000 S 1 1.00 1.4372878000 1.0000000000 S 1 1.00 0.88699090000 1.0000000000 S 1 1.00 0.54738900000 1.0000000000 S 1 1.00 0.33781120000 1.0000000000 S 1 1.00 0.20847450000 1.0000000000 S 1 1.00 0.12865670000 1.0000000000 S 1 1.00 0.80192400000E-01 1.0000000000 P 3 1.00 1038.9758352 0.11342736450 512.27853560 -0.37020556190 253.20844950 0.92199895600 P 1 1.00 125.44061780 1.0000000000 P 1 1.00 62.273344100 1.0000000000 P 1 1.00 30.973175600 1.0000000000 P 1 1.00 15.431348100 1.0000000000 P 1 1.00 7.6996538000 1.0000000000 P 1 1.00 3.8468208000 1.0000000000 P 1 1.00 1.9240220000 1.0000000000 P 1 1.00 0.96318350000 1.0000000000 P 1 1.00 0.48251670000 1.0000000000 P 1 1.00 0.24184280000 1.0000000000 P 1 1.00 0.12125070000 1.0000000000 P 1 1.00 0.60796600000E-01 1.0000000000 D 1 1.00 562.77351780 1.0000000000 D 1 1.00 280.51127250 1.0000000000 D 1 1.00 139.81929130 1.0000000000 D 1 1.00 69.692168500 1.0000000000 D 1 1.00 34.737691400 1.0000000000 D 1 1.00 17.314821200 1.0000000000 D 1 1.00 8.6304838000 1.0000000000 D 1 1.00 4.3018210000 1.0000000000 D 1 1.00 2.1442212000 1.0000000000 D 1 1.00 1.0687765000 1.0000000000 D 1 1.00 0.53272640000 1.0000000000 D 1 1.00 0.26553490000 1.0000000000 D 1 1.00 0.13235460000 1.0000000000 D 1 1.00 0.65971500000E-01 1.0000000000 F 1 1.00 233.62802100 1.0000000000 F 1 1.00 118.03111730 1.0000000000 F 1 1.00 65.416830400 1.0000000000 F 1 1.00 34.384547700 1.0000000000 F 1 1.00 18.343282900 1.0000000000 F 1 1.00 9.2186665000 1.0000000000 F 1 1.00 4.7604306000 1.0000000000 F 1 1.00 2.4263345000 1.0000000000 F 1 1.00 1.1864750000 1.0000000000 F 1 1.00 0.55404430000 1.0000000000 F 1 1.00 0.29558360000 1.0000000000 F 1 1.00 0.14855560000 1.0000000000 F 1 1.00 0.79254900000E-01 1.0000000000 G 1 1.00 48.817189600 1.0000000000 G 1 1.00 24.581878700 1.0000000000 G 1 1.00 12.733340600 1.0000000000 G 1 1.00 6.8542762000 1.0000000000 G 1 1.00 3.6896816000 1.0000000000 G 1 1.00 1.9861976000 1.0000000000 G 1 1.00 1.0445252000 1.0000000000 G 1 1.00 0.54758470000 1.0000000000 G 1 1.00 0.29477650000 1.0000000000 H 2 1.00 69.076442200 0.15422710790 27.282321200 0.98803542410 H 1 1.00 12.534049900 1.0000000000 H 1 1.00 6.0534278000 1.0000000000 H 1 1.00 2.9235972000 1.0000000000 H 1 1.00 1.4120112000 1.0000000000 H 1 1.00 0.68196400000 1.0000000000 H 1 1.00 0.32937120000 1.0000000000 I 2 1.00 50.806516400 0.31738448750 22.230215200 0.94829694040 I 1 1.00 9.9640046000 1.0000000000 I 1 1.00 4.5452459000 1.0000000000 I 1 1.00 2.0956851000 1.0000000000 I 1 1.00 0.96973740000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Gd 0 S 6 1.00 821.11438460 2.5549050000 506.67589480 -5.1375167000 312.65295840 6.3490431000 192.93020760 -5.0708966000 119.05372390 2.3294081000 73.466690000 2.3332829000 S 1 1.00 45.335913700 1.0000000000 S 1 1.00 27.976820500 1.0000000000 S 1 1.00 17.264662600 1.0000000000 S 1 1.00 10.654210300 1.0000000000 S 1 1.00 6.5748756000 1.0000000000 S 1 1.00 4.0574819000 1.0000000000 S 1 1.00 2.5039640000 1.0000000000 S 1 1.00 1.5452605000 1.0000000000 S 1 1.00 0.95362390000 1.0000000000 S 1 1.00 0.58851020000 1.0000000000 S 1 1.00 0.36318850000 1.0000000000 S 1 1.00 0.22413560000 1.0000000000 S 1 1.00 0.13832170000 1.0000000000 S 1 1.00 0.85363000000E-01 1.0000000000 P 3 1.00 837.42484120 0.87562056500E-01 411.94176760 -0.26905283180 208.13813110 0.95913683070 P 1 1.00 115.05671500 1.0000000000 P 1 1.00 59.152493000 1.0000000000 P 1 1.00 31.574314300 1.0000000000 P 1 1.00 16.068731600 1.0000000000 P 1 1.00 8.0073103000 1.0000000000 P 1 1.00 3.9828689000 1.0000000000 P 1 1.00 1.9975346000 1.0000000000 P 1 1.00 1.0030523000 1.0000000000 P 1 1.00 0.50415750000 1.0000000000 P 1 1.00 0.25357390000 1.0000000000 P 1 1.00 0.13146370000 1.0000000000 P 1 1.00 0.66157700000E-01 1.0000000000 D 1 1.00 567.21014580 1.0000000000 D 1 1.00 283.77118760 1.0000000000 D 1 1.00 141.97110680 1.0000000000 D 1 1.00 71.029435200 1.0000000000 D 1 1.00 35.537169700 1.0000000000 D 1 1.00 17.780040900 1.0000000000 D 1 1.00 8.8958505000 1.0000000000 D 1 1.00 4.4508848000 1.0000000000 D 1 1.00 2.2269413000 1.0000000000 D 1 1.00 1.1142279000 1.0000000000 D 1 1.00 0.55749580000 1.0000000000 D 1 1.00 0.27893990000 1.0000000000 D 1 1.00 0.13956640000 1.0000000000 D 1 1.00 0.69831500000E-01 1.0000000000 F 1 1.00 239.69386480 1.0000000000 F 1 1.00 126.65841290 1.0000000000 F 1 1.00 67.180271900 1.0000000000 F 1 1.00 35.409915700 1.0000000000 F 1 1.00 18.755411100 1.0000000000 F 1 1.00 9.4520704000 1.0000000000 F 1 1.00 4.8832463000 1.0000000000 F 1 1.00 2.4610351000 1.0000000000 F 1 1.00 1.1758287000 1.0000000000 F 1 1.00 0.58017890000 1.0000000000 F 1 1.00 0.30731640000 1.0000000000 F 1 1.00 0.15488300000 1.0000000000 F 1 1.00 0.82040600000E-01 1.0000000000 G 1 1.00 72.272621500 1.0000000000 G 1 1.00 38.011272800 1.0000000000 G 1 1.00 20.230603800 1.0000000000 G 1 1.00 10.383464300 1.0000000000 G 1 1.00 5.1917322000 1.0000000000 G 1 1.00 2.6218247000 1.0000000000 G 1 1.00 1.2850822000 1.0000000000 G 1 1.00 0.60139210000 1.0000000000 G 1 1.00 0.32007680000 1.0000000000 H 2 1.00 93.895904700 0.20115531560 45.345981800 0.97955935960 H 1 1.00 21.454187400 1.0000000000 H 1 1.00 10.576712400 1.0000000000 H 1 1.00 5.1081879000 1.0000000000 H 1 1.00 2.2883637000 1.0000000000 H 1 1.00 1.0298662000 1.0000000000 H 1 1.00 0.49739910000 1.0000000000 I 2 1.00 59.454350900 0.29184761030 25.615466900 0.95646483070 I 1 1.00 11.694581600 1.0000000000 I 1 1.00 5.4888453000 1.0000000000 I 1 1.00 2.5783253000 1.0000000000 I 1 1.00 1.0779655000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tb 0 S 6 1.00 1337.4369549 2.8139870000 763.00739890 -3.8021871000 438.87805940 4.1682060000 254.41470290 -1.9862342000 148.57403000 -0.91352630000 87.369708700 5.4421784000 S 1 1.00 51.713870100 1.0000000000 S 1 1.00 30.795580100 1.0000000000 S 1 1.00 18.442013100 1.0000000000 S 1 1.00 11.101120500 1.0000000000 S 1 1.00 6.7136804000 1.0000000000 S 1 1.00 4.0774039000 1.0000000000 S 1 1.00 2.4855771000 1.0000000000 S 1 1.00 1.5201276000 1.0000000000 S 1 1.00 0.93224260000 1.0000000000 S 1 1.00 0.57300560000 1.0000000000 S 1 1.00 0.35282010000 1.0000000000 S 1 1.00 0.21751780000 1.0000000000 S 1 1.00 0.13420380000 1.0000000000 S 1 1.00 0.82821700000E-01 1.0000000000 P 3 1.00 1233.3165311 0.15821808260 595.42646650 -0.34728465160 288.85355640 0.92431618460 P 1 1.00 140.75524920 1.0000000000 P 1 1.00 68.869653300 1.0000000000 P 1 1.00 33.822422600 1.0000000000 P 1 1.00 16.665958600 1.0000000000 P 1 1.00 8.2364154000 1.0000000000 P 1 1.00 4.0809440000 1.0000000000 P 1 1.00 2.0264143000 1.0000000000 P 1 1.00 1.0080238000 1.0000000000 P 1 1.00 0.50213090000 1.0000000000 P 1 1.00 0.25037720000 1.0000000000 P 1 1.00 0.12492000000 1.0000000000 P 1 1.00 0.62338400000E-01 1.0000000000 D 1 1.00 621.79959670 1.0000000000 D 1 1.00 308.27781590 1.0000000000 D 1 1.00 152.84364220 1.0000000000 D 1 1.00 75.781744200 1.0000000000 D 1 1.00 37.574462500 1.0000000000 D 1 1.00 18.630768200 1.0000000000 D 1 1.00 9.2379882000 1.0000000000 D 1 1.00 4.5806968000 1.0000000000 D 1 1.00 2.2713917000 1.0000000000 D 1 1.00 1.1263094000 1.0000000000 D 1 1.00 0.55850550000 1.0000000000 D 1 1.00 0.27694910000 1.0000000000 D 1 1.00 0.13733280000 1.0000000000 D 1 1.00 0.68100300000E-01 1.0000000000 F 1 1.00 251.10091290 1.0000000000 F 1 1.00 127.03980660 1.0000000000 F 1 1.00 70.125934400 1.0000000000 F 1 1.00 36.751311600 1.0000000000 F 1 1.00 19.548208100 1.0000000000 F 1 1.00 9.7953139000 1.0000000000 F 1 1.00 5.0158269000 1.0000000000 F 1 1.00 2.5362778000 1.0000000000 F 1 1.00 1.2136279000 1.0000000000 F 1 1.00 0.55626490000 1.0000000000 F 1 1.00 0.29154400000 1.0000000000 F 1 1.00 0.15508200000 1.0000000000 F 1 1.00 0.77712500000E-01 1.0000000000 G 1 1.00 72.402296000 1.0000000000 G 1 1.00 38.411535200 1.0000000000 G 1 1.00 20.854511100 1.0000000000 G 1 1.00 10.531528000 1.0000000000 G 1 1.00 5.2657640000 1.0000000000 G 1 1.00 2.6403646000 1.0000000000 G 1 1.00 1.3164410000 1.0000000000 G 1 1.00 0.65822050000 1.0000000000 G 1 1.00 0.26371770000 1.0000000000 H 2 1.00 91.547098500 0.27938334230 44.211652000 0.96017964360 H 1 1.00 21.352006000 1.0000000000 H 1 1.00 10.312135900 1.0000000000 H 1 1.00 5.0388269000 1.0000000000 H 1 1.00 2.4053895000 1.0000000000 H 1 1.00 1.1617393000 1.0000000000 H 1 1.00 0.52262510000 1.0000000000 I 2 1.00 61.397085700 0.30021534160 26.422257900 0.95387145290 I 1 1.00 11.987227800 1.0000000000 I 1 1.00 5.5760074000 1.0000000000 I 1 1.00 2.5916414000 1.0000000000 I 1 1.00 1.0585365000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Dy 0 S 6 1.00 1158.7438813 3.2203626000 677.30449880 -5.3618584000 398.16876260 6.5121899000 235.34671730 -5.0896606000 139.82205040 2.6167459000 83.471167100 1.6515272000 S 1 1.00 50.055908800 1.0000000000 S 1 1.00 30.143600400 1.0000000000 S 1 1.00 18.222875400 1.0000000000 S 1 1.00 11.055544600 1.0000000000 S 1 1.00 6.7288796000 1.0000000000 S 1 1.00 4.1073459000 1.0000000000 S 1 1.00 2.5135700000 1.0000000000 S 1 1.00 1.5416508000 1.0000000000 S 1 1.00 0.94732620000 1.0000000000 S 1 1.00 0.58302060000 1.0000000000 S 1 1.00 0.35924500000 1.0000000000 S 1 1.00 0.22154970000 1.0000000000 S 1 1.00 0.13670230000 1.0000000000 S 1 1.00 0.84363700000E-01 1.0000000000 P 3 1.00 562.67735220 0.51484168640 271.14400670 0.59561910720 133.26960760 -0.61658407130 P 1 1.00 66.729591600 1.0000000000 P 1 1.00 33.993380200 1.0000000000 P 1 1.00 17.593760400 1.0000000000 P 1 1.00 9.2380505000 1.0000000000 P 1 1.00 4.9135915000 1.0000000000 P 1 1.00 2.6431852000 1.0000000000 P 1 1.00 1.4356693000 1.0000000000 P 1 1.00 0.78604350000 1.0000000000 P 1 1.00 0.43306530000 1.0000000000 P 1 1.00 0.23966770000 1.0000000000 P 1 1.00 0.13299630000 1.0000000000 P 1 1.00 0.73868900000E-01 1.0000000000 D 1 1.00 652.93553900 1.0000000000 D 1 1.00 322.45341110 1.0000000000 D 1 1.00 159.24686580 1.0000000000 D 1 1.00 78.646867900 1.0000000000 D 1 1.00 38.841675800 1.0000000000 D 1 1.00 19.183146600 1.0000000000 D 1 1.00 9.4742853000 1.0000000000 D 1 1.00 4.6792600000 1.0000000000 D 1 1.00 2.3110607000 1.0000000000 D 1 1.00 1.1414276000 1.0000000000 D 1 1.00 0.56375140000 1.0000000000 D 1 1.00 0.27843790000 1.0000000000 D 1 1.00 0.13752140000 1.0000000000 D 1 1.00 0.67922300000E-01 1.0000000000 F 1 1.00 260.35721810 1.0000000000 F 1 1.00 129.97448570 1.0000000000 F 1 1.00 71.582321300 1.0000000000 F 1 1.00 37.563803500 1.0000000000 F 1 1.00 19.907063900 1.0000000000 F 1 1.00 9.9385301000 1.0000000000 F 1 1.00 5.0460174000 1.0000000000 F 1 1.00 2.5216145000 1.0000000000 F 1 1.00 1.2150095000 1.0000000000 F 1 1.00 0.55339290000 1.0000000000 F 1 1.00 0.29041940000 1.0000000000 F 1 1.00 0.15391690000 1.0000000000 F 1 1.00 0.76845700000E-01 1.0000000000 G 1 1.00 85.094915500 1.0000000000 G 1 1.00 42.547457800 1.0000000000 G 1 1.00 21.486466000 1.0000000000 G 1 1.00 10.743233000 1.0000000000 G 1 1.00 5.4643608000 1.0000000000 G 1 1.00 2.7111573000 1.0000000000 G 1 1.00 1.3400566000 1.0000000000 G 1 1.00 0.64196100000 1.0000000000 G 1 1.00 0.32098050000 1.0000000000 H 2 1.00 97.596866200 0.21858226670 47.133319900 0.97581852450 H 1 1.00 22.425388300 1.0000000000 H 1 1.00 10.993599600 1.0000000000 H 1 1.00 5.3095301000 1.0000000000 H 1 1.00 2.3896911000 1.0000000000 H 1 1.00 1.1064829000 1.0000000000 H 1 1.00 0.53440300000 1.0000000000 I 2 1.00 65.881567400 0.29660088840 28.522683200 0.95500152510 I 1 1.00 13.009158700 1.0000000000 I 1 1.00 6.0925623000 1.0000000000 I 1 1.00 2.8535747000 1.0000000000 I 1 1.00 1.2002682000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Ho 0 S 6 1.00 797.22262140 0.49946090000 491.93327090 -1.2317245000 303.55577220 1.9867130000 187.31656480 -2.7395431000 115.58964700 3.7772626000 71.329047800 -3.9750465000 S 1 1.00 44.016785800 1.0000000000 S 1 1.00 27.162785800 1.0000000000 S 1 1.00 16.762317000 1.0000000000 S 1 1.00 10.344207400 1.0000000000 S 1 1.00 6.3835680000 1.0000000000 S 1 1.00 3.9394223000 1.0000000000 S 1 1.00 2.4311068000 1.0000000000 S 1 1.00 1.5002985000 1.0000000000 S 1 1.00 0.92587660000 1.0000000000 S 1 1.00 0.57138650000 1.0000000000 S 1 1.00 0.35262090000 1.0000000000 S 1 1.00 0.21761400000 1.0000000000 S 1 1.00 0.13429700000 1.0000000000 S 1 1.00 0.82879200000E-01 1.0000000000 P 3 1.00 272.89091800 0.35370214100E-01 151.57175080 -0.28157308070 84.188832300 0.95888766190 P 1 1.00 46.762441300 1.0000000000 P 1 1.00 25.974415000 1.0000000000 P 1 1.00 14.427786900 1.0000000000 P 1 1.00 8.0141681000 1.0000000000 P 1 1.00 4.4516540000 1.0000000000 P 1 1.00 2.4727944000 1.0000000000 P 1 1.00 1.3735919000 1.0000000000 P 1 1.00 0.76300950000 1.0000000000 P 1 1.00 0.42384220000 1.0000000000 P 1 1.00 0.23543970000 1.0000000000 P 1 1.00 0.13078450000 1.0000000000 P 1 1.00 0.72649600000E-01 1.0000000000 D 1 1.00 184.51854170 1.0000000000 D 1 1.00 70.217219300 1.0000000000 D 1 1.00 38.193802900 1.0000000000 D 1 1.00 20.411614700 1.0000000000 D 1 1.00 10.647291300 1.0000000000 D 1 1.00 5.6375082000 1.0000000000 D 1 1.00 2.9983640000 1.0000000000 D 1 1.00 1.6009157000 1.0000000000 D 1 1.00 0.85760070000 1.0000000000 D 1 1.00 0.46065670000 1.0000000000 D 1 1.00 0.24796260000 1.0000000000 D 1 1.00 0.13367520000 1.0000000000 D 1 1.00 0.72129000000E-01 1.0000000000 D 1 1.00 0.39320700000E-01 1.0000000000 F 1 1.00 155.89035170 1.0000000000 F 1 1.00 65.476476000 1.0000000000 F 1 1.00 36.062097200 1.0000000000 F 1 1.00 19.861538900 1.0000000000 F 1 1.00 10.830778800 1.0000000000 F 1 1.00 5.8769952000 1.0000000000 F 1 1.00 3.2208395000 1.0000000000 F 1 1.00 1.7564274000 1.0000000000 F 1 1.00 0.93894720000 1.0000000000 F 1 1.00 0.51717830000 1.0000000000 F 1 1.00 0.28485940000 1.0000000000 F 1 1.00 0.15534610000 1.0000000000 F 1 1.00 0.85564200000E-01 1.0000000000 G 1 1.00 87.132151800 1.0000000000 G 1 1.00 42.989559100 1.0000000000 G 1 1.00 21.361496700 1.0000000000 G 1 1.00 10.927673000 1.0000000000 G 1 1.00 5.6461389000 1.0000000000 G 1 1.00 2.8314986000 1.0000000000 G 1 1.00 1.3706607000 1.0000000000 G 1 1.00 0.60984290000 1.0000000000 G 1 1.00 0.33501790000 1.0000000000 H 2 1.00 99.047932600 0.25021048810 47.834096300 0.96819146430 H 1 1.00 22.908300600 1.0000000000 H 1 1.00 11.157052000 1.0000000000 H 1 1.00 5.3884720000 1.0000000000 H 1 1.00 2.6024731000 1.0000000000 H 1 1.00 1.2569255000 1.0000000000 H 1 1.00 0.56747850000 1.0000000000 I 2 1.00 63.818796700 0.32030579140 28.228376200 0.94731420340 I 1 1.00 12.617891200 1.0000000000 I 1 1.00 5.6829912000 1.0000000000 I 1 1.00 2.5713003000 1.0000000000 I 1 1.00 1.1651787000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Er 0 S 6 1.00 798.11363220 0.31515620000 492.48307700 -0.94173550000 303.89503940 1.8441483000 187.52591800 -3.0973093000 115.71883500 4.9576946000 71.408768300 -6.6112310000 S 1 1.00 44.065980800 1.0000000000 S 1 1.00 27.193144100 1.0000000000 S 1 1.00 16.781051300 1.0000000000 S 1 1.00 10.355768500 1.0000000000 S 1 1.00 6.3907026000 1.0000000000 S 1 1.00 3.9438252000 1.0000000000 S 1 1.00 2.4338239000 1.0000000000 S 1 1.00 1.5019753000 1.0000000000 S 1 1.00 0.92691140000 1.0000000000 S 1 1.00 0.57202510000 1.0000000000 S 1 1.00 0.35301500000 1.0000000000 S 1 1.00 0.21785720000 1.0000000000 S 1 1.00 0.13444710000 1.0000000000 S 1 1.00 0.82971900000E-01 1.0000000000 P 3 1.00 273.07469080 0.37450938800E-01 151.65471300 -0.27548929360 84.224299300 0.96057434710 P 1 1.00 46.776246900 1.0000000000 P 1 1.00 25.978809700 1.0000000000 P 1 1.00 14.428409800 1.0000000000 P 1 1.00 8.0135043000 1.0000000000 P 1 1.00 4.4507244000 1.0000000000 P 1 1.00 2.4719665000 1.0000000000 P 1 1.00 1.3729590000 1.0000000000 P 1 1.00 0.76256190000 1.0000000000 P 1 1.00 0.42354010000 1.0000000000 P 1 1.00 0.23524230000 1.0000000000 P 1 1.00 0.13065840000 1.0000000000 P 1 1.00 0.72570300000E-01 1.0000000000 D 1 1.00 223.86130800 1.0000000000 D 1 1.00 121.89680000 1.0000000000 D 1 1.00 66.313029900 1.0000000000 D 1 1.00 35.984952300 1.0000000000 D 1 1.00 19.820837400 1.0000000000 D 1 1.00 10.712407200 1.0000000000 D 1 1.00 5.7216764000 1.0000000000 D 1 1.00 3.0894925000 1.0000000000 D 1 1.00 1.6682162000 1.0000000000 D 1 1.00 0.90077980000 1.0000000000 D 1 1.00 0.48639130000 1.0000000000 D 1 1.00 0.26263560000 1.0000000000 D 1 1.00 0.14181480000 1.0000000000 D 1 1.00 0.76575500000E-01 1.0000000000 F 1 1.00 212.24498140 1.0000000000 F 1 1.00 65.994523000 1.0000000000 F 1 1.00 36.321129200 1.0000000000 F 1 1.00 19.989508000 1.0000000000 F 1 1.00 10.892444200 1.0000000000 F 1 1.00 5.8766367000 1.0000000000 F 1 1.00 3.2342716000 1.0000000000 F 1 1.00 1.7623979000 1.0000000000 F 1 1.00 0.94141030000 1.0000000000 F 1 1.00 0.51813180000 1.0000000000 F 1 1.00 0.28516180000 1.0000000000 F 1 1.00 0.15538940000 1.0000000000 F 1 1.00 0.85521100000E-01 1.0000000000 G 1 1.00 95.769673100 1.0000000000 G 1 1.00 44.597958800 1.0000000000 G 1 1.00 22.521969000 1.0000000000 G 1 1.00 11.260984500 1.0000000000 G 1 1.00 5.6867971000 1.0000000000 G 1 1.00 2.8100526000 1.0000000000 G 1 1.00 1.3644131000 1.0000000000 G 1 1.00 0.63510550000 1.0000000000 G 1 1.00 0.32814440000 1.0000000000 H 2 1.00 98.421537000 0.27130405840 47.531585500 0.96249369240 H 1 1.00 22.955367100 1.0000000000 H 1 1.00 11.086493000 1.0000000000 H 1 1.00 5.3543944000 1.0000000000 H 1 1.00 2.5860146000 1.0000000000 H 1 1.00 1.2489765000 1.0000000000 H 1 1.00 0.60322370000 1.0000000000 I 2 1.00 64.087990400 0.31063603230 28.686408800 0.95052893460 I 1 1.00 12.941561600 1.0000000000 I 1 1.00 5.8715139000 1.0000000000 I 1 1.00 2.6729568000 1.0000000000 I 1 1.00 1.2182256000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Tm 0 S 6 1.00 795.06518630 0.19062090000 490.60200650 -0.68502840000 302.73429290 1.5086747000 186.80965080 -2.8990215000 115.27683950 5.3122504000 71.136017900 -7.9291409000 S 1 1.00 43.897668000 1.0000000000 S 1 1.00 27.089278200 1.0000000000 S 1 1.00 16.716955000 1.0000000000 S 1 1.00 10.316214000 1.0000000000 S 1 1.00 6.3662929000 1.0000000000 S 1 1.00 3.9287615000 1.0000000000 S 1 1.00 2.4245278000 1.0000000000 S 1 1.00 1.4962384000 1.0000000000 S 1 1.00 0.92337100000 1.0000000000 S 1 1.00 0.56984020000 1.0000000000 S 1 1.00 0.35166660000 1.0000000000 S 1 1.00 0.21702510000 1.0000000000 S 1 1.00 0.13393350000 1.0000000000 S 1 1.00 0.82654900000E-01 1.0000000000 P 3 1.00 271.64834100 0.34315572400E-01 150.86257570 -0.27402249090 83.784370900 0.96111087600 P 1 1.00 46.531920800 1.0000000000 P 1 1.00 25.843114700 1.0000000000 P 1 1.00 14.353046000 1.0000000000 P 1 1.00 7.9716474000 1.0000000000 P 1 1.00 4.4274769000 1.0000000000 P 1 1.00 2.4590547000 1.0000000000 P 1 1.00 1.3657876000 1.0000000000 P 1 1.00 0.75857880000 1.0000000000 P 1 1.00 0.42132780000 1.0000000000 P 1 1.00 0.23401360000 1.0000000000 P 1 1.00 0.12997590000 1.0000000000 P 1 1.00 0.72191300000E-01 1.0000000000 D 1 1.00 226.79416570 1.0000000000 D 1 1.00 122.43580290 1.0000000000 D 1 1.00 67.887773600 1.0000000000 D 1 1.00 36.736245100 1.0000000000 D 1 1.00 20.178121100 1.0000000000 D 1 1.00 10.890397500 1.0000000000 D 1 1.00 5.7924392000 1.0000000000 D 1 1.00 3.1190268000 1.0000000000 D 1 1.00 1.6795010000 1.0000000000 D 1 1.00 0.90436610000 1.0000000000 D 1 1.00 0.48697940000 1.0000000000 D 1 1.00 0.26222760000 1.0000000000 D 1 1.00 0.14120410000 1.0000000000 D 1 1.00 0.76035500000E-01 1.0000000000 F 1 1.00 208.72200340 1.0000000000 F 1 1.00 68.227565000 1.0000000000 F 1 1.00 37.579603500 1.0000000000 F 1 1.00 20.818169900 1.0000000000 F 1 1.00 11.257810500 1.0000000000 F 1 1.00 6.0696168000 1.0000000000 F 1 1.00 3.2984639000 1.0000000000 F 1 1.00 1.7868197000 1.0000000000 F 1 1.00 0.93982540000 1.0000000000 F 1 1.00 0.51459100000 1.0000000000 F 1 1.00 0.28463120000 1.0000000000 F 1 1.00 0.15435420000 1.0000000000 F 1 1.00 0.85391800000E-01 1.0000000000 G 1 1.00 103.03068850 1.0000000000 G 1 1.00 45.231871700 1.0000000000 G 1 1.00 22.795515200 1.0000000000 G 1 1.00 11.511735000 1.0000000000 G 1 1.00 5.7558675000 1.0000000000 G 1 1.00 2.8170655000 1.0000000000 G 1 1.00 1.3610063000 1.0000000000 G 1 1.00 0.63930290000 1.0000000000 G 1 1.00 0.33207110000 1.0000000000 H 2 1.00 109.08536800 0.25246478930 48.859567200 0.96760608210 H 1 1.00 23.596715500 1.0000000000 H 1 1.00 11.510200000 1.0000000000 H 1 1.00 5.5590303000 1.0000000000 H 1 1.00 2.6848477000 1.0000000000 H 1 1.00 1.2967102000 1.0000000000 H 1 1.00 0.51796960000 1.0000000000 I 2 1.00 68.221028500 0.31596754500 30.449443000 0.94876999870 I 1 1.00 13.698021200 1.0000000000 I 1 1.00 6.1971768000 1.0000000000 I 1 1.00 2.8132684000 1.0000000000 I 1 1.00 1.2785665000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Yb 0 S 6 1.00 791.89033950 0.96009700000E-01 488.64293920 -0.49205960000 301.52541720 1.2919503000 186.06368430 -2.8475112000 114.81651710 5.7231417000 70.851958300 -9.6864798000 S 1 1.00 43.722376300 1.0000000000 S 1 1.00 26.981105500 1.0000000000 S 1 1.00 16.650201000 1.0000000000 S 1 1.00 10.275019400 1.0000000000 S 1 1.00 6.3408711000 1.0000000000 S 1 1.00 3.9130732000 1.0000000000 S 1 1.00 2.4148462000 1.0000000000 S 1 1.00 1.4902636000 1.0000000000 S 1 1.00 0.91968380000 1.0000000000 S 1 1.00 0.56756470000 1.0000000000 S 1 1.00 0.35026230000 1.0000000000 S 1 1.00 0.21615850000 1.0000000000 S 1 1.00 0.13339870000 1.0000000000 S 1 1.00 0.82324900000E-01 1.0000000000 P 3 1.00 270.31410080 0.26194066100E-01 150.12159230 -0.27061324990 83.372851900 0.96233172030 P 1 1.00 46.303372500 1.0000000000 P 1 1.00 25.716182500 1.0000000000 P 1 1.00 14.282548900 1.0000000000 P 1 1.00 7.9324935000 1.0000000000 P 1 1.00 4.4057307000 1.0000000000 P 1 1.00 2.4469767000 1.0000000000 P 1 1.00 1.3590794000 1.0000000000 P 1 1.00 0.75485290000 1.0000000000 P 1 1.00 0.41925840000 1.0000000000 P 1 1.00 0.23286420000 1.0000000000 P 1 1.00 0.12933750000 1.0000000000 P 1 1.00 0.71836700000E-01 1.0000000000 D 1 1.00 253.19199230 1.0000000000 D 1 1.00 135.52786130 1.0000000000 D 1 1.00 72.546183000 1.0000000000 D 1 1.00 38.833566000 1.0000000000 D 1 1.00 20.787681800 1.0000000000 D 1 1.00 11.127825100 1.0000000000 D 1 1.00 5.9568865000 1.0000000000 D 1 1.00 3.1888384000 1.0000000000 D 1 1.00 1.7070618000 1.0000000000 D 1 1.00 0.91383720000 1.0000000000 D 1 1.00 0.48920480000 1.0000000000 D 1 1.00 0.26188710000 1.0000000000 D 1 1.00 0.14019690000 1.0000000000 D 1 1.00 0.75052200000E-01 1.0000000000 F 1 1.00 211.35580460 1.0000000000 F 1 1.00 70.195621300 1.0000000000 F 1 1.00 38.657267100 1.0000000000 F 1 1.00 21.190797100 1.0000000000 F 1 1.00 11.367266700 1.0000000000 F 1 1.00 6.1807962000 1.0000000000 F 1 1.00 3.2978581000 1.0000000000 F 1 1.00 1.7822676000 1.0000000000 F 1 1.00 0.92714590000 1.0000000000 F 1 1.00 0.51273670000 1.0000000000 F 1 1.00 0.28381050000 1.0000000000 F 1 1.00 0.15408860000 1.0000000000 F 1 1.00 0.85356900000E-01 1.0000000000 G 1 1.00 120.97638770 1.0000000000 G 1 1.00 51.200000000 1.0000000000 G 1 1.00 25.600000000 1.0000000000 G 1 1.00 12.800000000 1.0000000000 G 1 1.00 6.4000000000 1.0000000000 G 1 1.00 3.1064866000 1.0000000000 G 1 1.00 1.4739018000 1.0000000000 G 1 1.00 0.66044330000 1.0000000000 G 1 1.00 0.33022170000 1.0000000000 H 2 1.00 106.80955860 0.26856198000 50.725973300 0.96326240600 H 1 1.00 24.214159700 1.0000000000 H 1 1.00 11.607327000 1.0000000000 H 1 1.00 5.5823732000 1.0000000000 H 1 1.00 2.6910725000 1.0000000000 H 1 1.00 1.2991073000 1.0000000000 H 1 1.00 0.62743570000 1.0000000000 I 2 1.00 68.614521100 0.30955322350 30.870690200 0.95088211770 I 1 1.00 13.970403400 1.0000000000 I 1 1.00 6.3487675000 1.0000000000 I 1 1.00 2.8924395000 1.0000000000 I 1 1.00 1.3188778000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** Lu 0 S 6 1.00 872.39228480 -0.16642200000E-01 538.31737670 -0.22089740000 332.17787180 0.88909580000 204.97853620 -2.3187360000 126.48852840 4.9077035000 78.054622800 -8.3660496000 S 1 1.00 48.167103200 1.0000000000 S 1 1.00 29.723949300 1.0000000000 S 1 1.00 18.342826200 1.0000000000 S 1 1.00 11.319556700 1.0000000000 S 1 1.00 6.9854710000 1.0000000000 S 1 1.00 4.3108682000 1.0000000000 S 1 1.00 2.6603345000 1.0000000000 S 1 1.00 1.6417607000 1.0000000000 S 1 1.00 1.0131769000 1.0000000000 S 1 1.00 0.62526220000 1.0000000000 S 1 1.00 0.38586930000 1.0000000000 S 1 1.00 0.23813270000 1.0000000000 S 1 1.00 0.14695980000 1.0000000000 S 1 1.00 0.90693900000E-01 1.0000000000 P 3 1.00 291.31183650 0.50065789500E-01 161.78289110 -0.26818954290 89.849173700 0.96206433560 P 1 1.00 49.900173300 1.0000000000 P 1 1.00 27.713790500 1.0000000000 P 1 1.00 15.392003400 1.0000000000 P 1 1.00 8.5486819000 1.0000000000 P 1 1.00 4.7479636000 1.0000000000 P 1 1.00 2.6370555000 1.0000000000 P 1 1.00 1.4646513000 1.0000000000 P 1 1.00 0.81348910000 1.0000000000 P 1 1.00 0.45182600000 1.0000000000 P 1 1.00 0.25095280000 1.0000000000 P 1 1.00 0.13938430000 1.0000000000 P 1 1.00 0.77416900000E-01 1.0000000000 D 1 1.00 176.91423300 1.0000000000 D 1 1.00 98.268271200 1.0000000000 D 1 1.00 54.584736800 1.0000000000 D 1 1.00 30.320464400 1.0000000000 D 1 1.00 16.842500100 1.0000000000 D 1 1.00 9.3558384000 1.0000000000 D 1 1.00 5.1971310000 1.0000000000 D 1 1.00 2.8870133000 1.0000000000 D 1 1.00 1.6037528000 1.0000000000 D 1 1.00 0.89090000000 1.0000000000 D 1 1.00 0.49490600000 1.0000000000 D 1 1.00 0.27492740000 1.0000000000 D 1 1.00 0.15272650000 1.0000000000 D 1 1.00 0.84842000000E-01 1.0000000000 F 1 1.00 219.43362890 1.0000000000 F 1 1.00 72.466301500 1.0000000000 F 1 1.00 37.703926000 1.0000000000 F 1 1.00 20.483471100 1.0000000000 F 1 1.00 11.290483600 1.0000000000 F 1 1.00 6.2146190000 1.0000000000 F 1 1.00 3.2977829000 1.0000000000 F 1 1.00 1.8004884000 1.0000000000 F 1 1.00 0.97420500000 1.0000000000 F 1 1.00 0.54023240000 1.0000000000 F 1 1.00 0.30207330000 1.0000000000 F 1 1.00 0.16756870000 1.0000000000 F 1 1.00 0.93017300000E-01 1.0000000000 G 1 1.00 127.11231300 1.0000000000 G 1 1.00 52.712398600 1.0000000000 G 1 1.00 26.356199300 1.0000000000 G 1 1.00 13.178099600 1.0000000000 G 1 1.00 6.5890498000 1.0000000000 G 1 1.00 3.3274701000 1.0000000000 G 1 1.00 1.6309529000 1.0000000000 G 1 1.00 0.68310580000 1.0000000000 G 1 1.00 0.34155290000 1.0000000000 H 2 1.00 112.15613060 0.26937924130 52.149785700 0.96303417610 H 1 1.00 24.527649900 1.0000000000 H 1 1.00 11.645863700 1.0000000000 H 1 1.00 5.5707428000 1.0000000000 H 1 1.00 2.6790036000 1.0000000000 H 1 1.00 1.2925005000 1.0000000000 H 1 1.00 0.62424470000 1.0000000000 I 2 1.00 77.088581600 0.29548673740 34.984890600 0.95534684170 I 1 1.00 16.091272400 1.0000000000 I 1 1.00 7.4731765000 1.0000000000 I 1 1.00 3.4911038000 1.0000000000 I 1 1.00 1.6340719000 1.0000000000 ! Weigend,Gulde,Pollak 2012 **** libint-2.3.0-beta.3/lib/basis/def2-tzvpp.g94000066400000000000000000001647471303576675600203110ustar00rootroot00000000000000! Def2-TZVPP EMSL Basis Set Exchange Library 2/01/15 6:39 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). ! **** H 0 S 3 1.00 34.0613410 0.60251978E-02 5.1235746 0.45021094E-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 1.40700000 1.0000000 P 1 1.00 0.38800000 1.0000000 D 1 1.00 1.05700000 1.0000000 **** He 0 S 3 1.00 98.078321616 0.75803064967E-02 14.764404247 0.54848620937E-01 3.3185831473 0.22074382186 S 1 1.00 0.87413869551 1.0000000 S 1 1.00 0.24459897208 1.0000000 P 1 1.00 3.04400000 1.0000000 P 1 1.00 0.75800000 1.0000000 D 1 1.00 1.96500000 1.0000000 **** Li 0 S 6 1.00 6269.2628010 0.20540968826E-03 940.31612431 0.15916554089E-02 214.22107528 0.82869829707E-02 60.759840184 0.33856374249E-01 19.915152032 0.11103225876 7.3171509797 0.27449383329 S 2 1.00 2.9724674216 0.23792456411 1.2639852314 0.30765411924 S 1 1.00 0.51427489953 1.0000000 S 1 1.00 0.77030885901E-01 1.0000000 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32.251081288 0.45003584934 13.106432562 0.24416091055 P 4 1.00 53.366108516 -0.21558456273E-01 8.1827777195 0.32662310638 3.6239945672 0.57740499319 1.6341591401 0.34301320826 P 1 1.00 0.58418320228 1.0000000 P 1 1.00 0.23966269279 1.0000000 P 1 1.00 0.88785134803E-01 1.0000000 D 5 1.00 151.82910279 0.93970276988E-02 44.839992523 0.64086503991E-01 16.328999510 0.21834238004 6.4305057612 0.40314789649 2.5048025169 0.41966491490 D 1 1.00 0.90271148434 1.0000000 D 1 1.00 0.47683613 1.0000000 D 1 1.00 0.18535160 1.0000000 F 1 1.00 0.48866905 1.0000000 **** Br 0 S 8 1.00 565073.2525600 0.23660314690E-03 84701.7231790 0.18348332508E-02 19276.2719000 0.95465849860E-02 5456.4284576 0.38877142153E-01 1776.9503500 0.12718314231 639.19398276 0.30437662191 248.78823961 0.44490940497 98.678305494 0.24381643058 S 4 1.00 606.07824568 -0.26527158709E-01 188.45598484 -0.12484584809 31.497144506 0.56468683559 13.736008320 0.55555268564 S 2 1.00 21.203212766 -0.24940920493 3.7616420178 0.71213119743 S 1 1.00 1.7735933962 1.0000000 S 1 1.00 0.45197413664 1.0000000 S 1 1.00 0.16613377099 1.0000000 P 6 1.00 3019.6955723 0.24971049798E-02 715.35481126 0.20419267596E-01 229.98328751 0.96897148309E-01 86.167844615 0.28053901252 34.667870802 0.44606390473 14.113870307 0.24410073923 P 4 1.00 57.085653082 -0.21855950710E-01 8.8193845840 0.32707075320 3.9340302872 0.57855229520 1.7998830384 0.33570987698 P 1 1.00 0.66899410512 1.0000000 P 1 1.00 0.27136238231 1.0000000 P 1 1.00 0.10083790243 1.0000000 D 5 1.00 168.85370257 0.89663981988E-02 49.977949919 0.62062059316E-01 18.274913338 0.21474732384 7.2455694631 0.40335336746 2.8562315025 0.42208813080 D 1 1.00 1.0459621144 1.0000000 D 1 1.00 0.56865655 1.0000000 D 1 1.00 0.22031490 1.0000000 F 1 1.00 0.57083312 1.0000000 **** Kr 0 S 8 1.00 600250.9757500 0.23740610399E-03 89976.6507810 0.18410240539E-02 20476.8142250 0.95795580699E-02 5796.1554078 0.39020650488E-01 1887.5913196 0.12772645628 679.11458519 0.30596521300 264.38244511 0.44857474437 104.88368574 0.24722957327 S 4 1.00 641.47370764 -0.26745279805E-01 199.57524820 -0.12571122567 33.545462954 0.56483736390 14.683955144 0.55972765539 S 2 1.00 22.603101860 -0.25298771800 4.0650682991 0.70992159965 S 1 1.00 1.9611027060 1.0000000 S 1 1.00 0.52465147979 1.0000000 S 1 1.00 0.19332399511 1.0000000 P 6 1.00 3232.9589614 0.24885607974E-02 765.96442694 0.20379007428E-01 246.33940810 0.96977188584E-01 92.365283041 0.28199960954 37.199509551 0.45116254358 15.172166534 0.24917131496 P 4 1.00 60.931321698 -0.22173603519E-01 9.4792600646 0.32838462778 4.2564686326 0.58124997120 1.9729313762 0.32863541783 P 1 1.00 0.76337108716 1.0000000 P 1 1.00 0.30943625526 1.0000000 P 1 1.00 0.11569704458 1.0000000 D 5 1.00 186.41760904 0.86120284601E-02 55.274124345 0.60394406304E-01 20.283219120 0.21181331869 8.0884536976 0.40366293413 3.2214033853 0.42402860686 D 1 1.00 1.1952170102 1.0000000 D 1 1.00 0.6480000 1.0000000 D 1 1.00 0.2510000 1.0000000 F 1 1.00 0.6280000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/def2-tzvppd-c.g94000066400000000000000000003122751303576675600206640ustar00rootroot00000000000000def2-TZVPPD C-Basis set for H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At and Rn in Gaussian-format **** H 0 S 1 1.00 9.33521609 1.00000000 S 1 1.00 1.86110704 1.00000000 S 1 1.00 .59512466 1.00000000 S 1 1.00 .26448099 1.00000000 P 1 1.00 2.45249821 1.00000000 P 1 1.00 1.35403830 1.00000000 P 1 1.00 .59522394 1.00000000 D 1 1.00 1.58163766 1.00000000 D 1 1.00 .62743960 1.00000000 F 1 1.00 1.87145103 1.00000000 S 1 1.00 0.170287 1.0 P 1 1.00 0.194691 1.0 D 1 1.00 0.416309 1.0 ! A. Hellweg, D. Rappoport, to be published. **** He 0 S 1 1.00 24.71889717 1.00000000 S 1 1.00 5.35952422 1.00000000 S 1 1.00 1.56023734 1.00000000 S 1 1.00 .55343668 1.00000000 P 1 1.00 6.94853275 1.00000000 P 1 1.00 3.47887085 1.00000000 P 1 1.00 1.23998485 1.00000000 D 1 1.00 4.23344660 1.00000000 D 1 1.00 2.34280951 1.00000000 S 1 1.00 0.331944 1.0 P 1 1.00 0.464581 1.0 D 1 1.00 0.25054 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Li 0 S 1 1.00 85.451 1.0 S 1 1.00 17.8757 1.0 S 1 1.00 4.47193 1.0 S 1 1.00 2.71545 1.0 S 1 1.00 1.18174 1.0 S 1 1.00 0.428376 1.0 S 1 1.00 0.168385 1.0 S 1 1.00 0.105066 1.0 S 1 1.00 0.0433263 1.0 P 1 1.00 13.0346 1.0 P 1 1.00 5.00023 1.0 P 1 1.00 2.54394 1.0 P 1 1.00 1.0735 1.0 P 1 1.00 0.375679 1.0 P 1 1.00 0.104997 1.0 D 1 1.00 3.50343 1.0 D 1 1.00 0.765298 1.0 D 1 1.00 0.165761 1.0 F 1 1.00 0.198604 1.0 S 1 1.00 0.00342915 1.0 P 1 1.00 0.0458355 1.0 D 1 1.00 0.0503427 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Be 0 S 1 1.00 86.811 1.0 S 1 1.00 17.9817 1.0 S 1 1.00 7.76959 1.0 S 1 1.00 2.77177 1.0 S 1 1.00 1.14846 1.0 S 1 1.00 0.393302 1.0 S 1 1.00 0.231354 1.0 S 1 1.00 0.0968246 1.0 S 1 1.00 0.056588 1.0 P 1 1.00 17.1963 1.0 P 1 1.00 6.33913 1.0 P 1 1.00 2.72354 1.0 P 1 1.00 0.747063 1.0 P 1 1.00 0.304757 1.0 P 1 1.00 0.127151 1.0 D 1 1.00 2.75539 1.0 D 1 1.00 0.464602 1.0 D 1 1.00 0.270137 1.0 F 1 1.00 0.222911 1.0 S 1 1.00 0.00148388 1.0 P 1 1.00 0.0558677 1.0 D 1 1.00 0.150925 1.0 ! A. Hellweg, D. Rappoport, to be published. **** B 0 S 1 1.00 146.41098372 .75852308 S 1 1.00 31.84652451 1.61698852 S 1 1.00 12.98314672 .52609360 S 1 1.00 5.48098028 1.00000000 S 1 1.00 1.96749781 1.00000000 S 1 1.00 .68668946 1.00000000 S 1 1.00 .24674611 1.00000000 S 1 1.00 .14934320 1.00000000 P 1 1.00 16.14221491 1.11913551 P 1 1.00 4.19045214 1.15216884 P 1 1.00 1.78158518 1.00000000 P 1 1.00 .71351509 1.00000000 P 1 1.00 .32237849 1.00000000 P 1 1.00 .15324320 1.00000000 D 2 1.00 6.52130491 .20543871 2.31591148 1.42659072 D 1 1.00 .86363911 1.00000000 D 1 1.00 .37498583 1.00000000 D 1 1.00 .14209836 1.00000000 F 1 1.00 2.21866183 .81087004 F 1 1.00 .74288816 1.75975495 F 1 1.00 .39772732 .33568155 G 1 1.00 .76379684 1.00000000 S 1 1.00 0.0814513 1.0 P 1 1.00 0.0808786 1.0 D 1 1.00 0.0837404 1.0 F 1 1.00 0.13618 1.0 ! A. Hellweg, D. Rappoport, to be published. **** C 0 S 1 1.00 281.47693316 .48911748 S 1 1.00 59.86260691 1.52506644 S 1 1.00 23.28284492 .53278071 S 1 1.00 9.43365439 1.00000000 S 1 1.00 3.31157947 1.00000000 S 1 1.00 1.07438579 1.00000000 S 1 1.00 .40591700 1.00000000 S 1 1.00 .20682782 1.00000000 P 1 1.00 24.79432276 1.27505829 P 1 1.00 6.37908678 1.30659648 P 1 1.00 2.73619827 1.00000000 P 1 1.00 1.13180785 1.00000000 P 1 1.00 .49171280 1.00000000 P 1 1.00 .23760591 1.00000000 D 2 1.00 9.06768796 .47011119 3.41167689 1.34112442 D 1 1.00 1.41501615 1.00000000 D 1 1.00 .58793486 1.00000000 D 1 1.00 .25753087 1.00000000 F 1 1.00 2.38701735 .79093613 F 1 1.00 1.16067992 1.39179984 F 1 1.00 .55289817 .10532469 G 1 1.00 1.22884707 1.00000000 S 1 1.00 0.115902 1.0 P 1 1.00 0.141818 1.0 D 1 1.00 0.12669 1.0 F 1 1.00 0.211591 1.0 ! A. Hellweg, D. Rappoport, to be published. **** N 0 S 1 1.00 291.18394257 .56533084 S 1 1.00 62.03053238 1.37490932 S 1 1.00 21.98113229 .28294012 S 1 1.00 9.06711534 1.00000000 S 1 1.00 3.60654848 1.00000000 S 1 1.00 1.37284474 1.00000000 S 1 1.00 .63709085 1.00000000 S 1 1.00 .26907231 1.00000000 P 1 1.00 34.12169197 1.03739350 P 1 1.00 8.66927085 .98879118 P 1 1.00 3.96958444 1.00000000 P 1 1.00 1.67569027 1.00000000 P 1 1.00 .69769401 1.00000000 P 1 1.00 .33582544 1.00000000 D 2 1.00 12.72717340 .53636257 5.02916611 1.31247449 D 1 1.00 2.09125025 1.00000000 D 1 1.00 .85902043 1.00000000 D 1 1.00 .35068479 1.00000000 F 1 1.00 3.46865369 .90354051 F 1 1.00 1.66865042 1.65562725 F 1 1.00 .80947600 .24984638 G 1 1.00 1.78131415 1.00000000 S 1 1.00 0.11793 1.0 P 1 1.00 0.210229 1.0 D 1 1.00 0.139219 1.0 F 1 1.00 0.290095 1.0 ! A. Hellweg, D. Rappoport, to be published. **** O 0 S 1 1.00 364.91291000 .58060340 S 1 1.00 77.38709400 1.40179846 S 1 1.00 24.30170600 .34994600 S 1 1.00 8.43695450 1.00000000 S 1 1.00 3.15279410 1.00000000 S 1 1.00 1.57754300 1.00000000 S 1 1.00 .78178244 1.00000000 S 1 1.00 .31652679 1.00000000 P 1 1.00 56.73594800 1.04911649 P 1 1.00 14.99721700 1.13960439 P 1 1.00 5.64281160 1.00000000 P 1 1.00 2.40692198 1.00000000 P 1 1.00 1.02640596 1.00000000 P 1 1.00 .43769977 1.00000000 D 2 1.00 12.44682100 1.14971821 6.12169170 .95355196 D 1 1.00 2.71029490 1.00000000 D 1 1.00 1.15240610 1.00000000 D 1 1.00 .41386174 1.00000000 F 1 1.00 4.77935390 .36170900 F 1 1.00 2.32046420 1.78111990 F 1 1.00 1.09128040 .45330353 G 1 1.00 2.33831070 1.00000000 S 1 1.00 0.0980545 1.0 P 1 1.00 0.213654 1.0 D 1 1.00 0.150934 1.0 F 1 1.00 0.309925 1.0 ! A. Hellweg, D. Rappoport, to be published. **** F 0 S 1 1.00 423.09461295 .76390649 S 1 1.00 94.25656621 1.36572654 S 1 1.00 32.83700743 .46102666 S 1 1.00 11.82804368 1.00000000 S 1 1.00 4.57669070 1.00000000 S 1 1.00 2.03364328 1.00000000 S 1 1.00 .98129033 1.00000000 S 1 1.00 .39644813 1.00000000 P 1 1.00 53.94494177 1.59714200 P 1 1.00 14.01875386 1.12931208 P 1 1.00 4.90086412 1.00000000 P 1 1.00 2.53312778 1.00000000 P 1 1.00 1.17650888 1.00000000 P 1 1.00 .52636887 1.00000000 D 2 1.00 25.04696132 .59910575 9.58418954 1.00663766 D 1 1.00 3.48946293 1.00000000 D 1 1.00 1.58103228 1.00000000 D 1 1.00 .50968658 1.00000000 F 1 1.00 6.51676748 .17116274 F 1 1.00 3.08300338 1.44883740 F 1 1.00 1.43439592 .43282911 G 1 1.00 3.12578867 1.00000000 S 1 1.00 0.12685 1.0 P 1 1.00 0.224207 1.0 D 1 1.00 0.207514 1.0 F 1 1.00 0.408409 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ne 0 S 1 1.00 626.227 1.0 S 1 1.00 141.09 1.0 S 1 1.00 29.4706 1.0 S 1 1.00 11.3204 1.0 S 1 1.00 4.62065 1.0 S 1 1.00 1.88601 1.0 S 1 1.00 1.09986 1.0 S 1 1.00 0.506496 1.0 P 1 1.00 89.1569 1.0 P 1 1.00 25.1456 1.0 P 1 1.00 8.54541 1.0 P 1 1.00 3.87801 1.0 P 1 1.00 1.61638 1.0 P 1 1.00 0.676412 1.0 D 2 1.00 25.0470 0.701458 9.58419 0.991667 D 1 1.00 4.56241 1.0 D 1 1.00 2.14273 1.0 D 1 1.00 0.627853 1.0 F 1 1.00 9.17098 1.0 F 1 1.00 4.20953 1.0 F 1 1.00 1.90355 1.0 G 1 1.00 4.10996 1.0 S 1 1.00 0.112543 1.0 P 1 1.00 0.345699 1.0 D 1 1.00 0.328397 1.0 F 1 1.00 0.580591 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Na 0 S 1 1.00 217.13 1.0 S 1 1.00 80.1297 1.0 S 1 1.00 30.5754 1.0 S 1 1.00 11.5974 1.0 S 1 1.00 4.45441 1.0 S 1 1.00 1.76426 1.0 S 1 1.00 0.83436 1.0 S 1 1.00 0.367879 1.0 S 1 1.00 0.160069 1.0 S 1 1.00 0.0695912 1.0 P 1 1.00 43.0412 1.0 P 1 1.00 14.6233 1.0 P 1 1.00 4.9224 1.0 P 1 1.00 2.85604 1.0 P 1 1.00 1.01439 1.0 P 1 1.00 0.439945 1.0 P 1 1.00 0.138729 1.0 P 1 1.00 0.0840476 1.0 D 1 1.00 25.231 1.0 D 1 1.00 8.52236 1.0 D 1 1.00 3.81672 1.0 D 1 1.00 1.1589 1.0 D 1 1.00 0.513551 1.0 D 1 1.00 0.150427 1.0 F 1 1.00 8.48954 1.0 F 1 1.00 3.93394 1.0 F 1 1.00 1.21949 1.0 F 1 1.00 0.49973 1.0 F 1 1.00 0.199753 1.0 S 1 1.00 0.0392989 1.0 P 1 1.00 0.0286975 1.0 D 1 1.00 0.123627 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mg 0 S 1 1.00 217.78 1.0 S 1 1.00 76.5198 1.0 S 1 1.00 28.5192 1.0 S 1 1.00 11.7105 1.0 S 1 1.00 5.36097 1.0 S 1 1.00 2.12784 1.0 S 1 1.00 0.907795 1.0 S 1 1.00 0.374607 1.0 S 1 1.00 0.169664 1.0 S 1 1.00 0.082582 1.0 P 1 1.00 51.3402 1.0 P 1 1.00 13.4595 1.0 P 1 1.00 5.56068 1.0 P 1 1.00 3.67248 1.0 P 1 1.00 1.34778 1.0 P 1 1.00 0.762616 1.0 P 1 1.00 0.266713 1.0 P 1 1.00 0.108417 1.0 D 1 1.00 21.8532 1.0 D 1 1.00 6.06006 1.0 D 1 1.00 3.39844 1.0 D 1 1.00 1.28382 1.0 D 1 1.00 0.372446 1.0 D 1 1.00 0.131873 1.0 F 1 1.00 10.7197 1.0 F 1 1.00 5.07379 1.0 F 1 1.00 1.2132 1.0 F 1 1.00 0.307075 1.0 S 1 1.00 0.0163826 1.0 P 1 1.00 0.045095 1.0 D 1 1.00 0.025223 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Al 0 S 1 1.00 300.70420000 1.18256078 S 1 1.00 104.82771000 .75032101 S 1 1.00 40.61713600 .78924033 S 1 1.00 16.22645300 1.00000000 S 1 1.00 6.81052490 1.00000000 S 1 1.00 3.10160330 1.00000000 S 1 1.00 1.29231030 1.00000000 S 1 1.00 .60814018 1.00000000 S 1 1.00 .26726985 1.00000000 S 1 1.00 .14466385 1.00000000 S 1 1.00 .05349093 1.00000000 P 1 1.00 77.97510800 -.82198532 P 1 1.00 9.55563635 .83563139 P 1 1.00 5.62096256 1.80463505 P 1 1.00 2.19926770 1.00000000 P 1 1.00 .85134663 1.00000000 P 1 1.00 .34984438 1.00000000 P 1 1.00 .16734354 1.00000000 P 1 1.00 .07243102 1.00000000 D 1 1.00 35.79413300 .86201923 D 1 1.00 12.01432900 1.40646258 D 1 1.00 4.40139680 .59250754 D 1 1.00 2.10813750 1.00000000 D 1 1.00 .96561981 1.00000000 D 1 1.00 .44612743 1.00000000 D 1 1.00 .19549324 1.00000000 F 1 1.00 5.7814992206 1.0000000000 F 1 1.00 2.6295880422 1.0000000000 F 1 1.00 0.68404350994 1.0000000000 F 1 1.00 0.45836706642 1.0000000000 F 1 1.00 0.20677096320 1.0000000000 G 1 1.00 1.3010473175 1.0000000000 G 1 1.00 0.35111239426 1.0000000000 S 1 1.00 0.0112638 1.0 P 1 1.00 0.00597414 1.0 D 1 1.00 0.0919423 1.0 F 1 1.00 0.097324 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Si 0 S 1 1.00 252.95316000 1.51090391 S 1 1.00 93.61980100 -.11996911 S 1 1.00 34.90955700 -.50047579 S 1 1.00 11.18095300 1.00000000 S 1 1.00 6.52098190 1.00000000 S 1 1.00 3.38219430 1.00000000 S 1 1.00 1.32509420 1.00000000 S 1 1.00 .51925936 1.00000000 S 1 1.00 .24523251 1.00000000 S 1 1.00 .12935530 1.00000000 S 1 1.00 .06009824 1.00000000 P 1 1.00 81.94488700 -.64542929 P 1 1.00 9.83495350 1.54270173 P 1 1.00 4.83763590 .33931377 P 1 1.00 1.77864770 -.99311150 P 1 1.00 .69339970 1.00000000 P 1 1.00 .40788218 1.00000000 P 1 1.00 .15632603 1.51139817 P 1 1.00 .08263368 .00004577 D 1 1.00 47.16636000 .78720200 D 1 1.00 15.00007800 1.80566812 D 1 1.00 3.96467760 .70726547 D 1 1.00 2.33216330 -.30684335 D 1 1.00 .65273451 1.00000000 D 1 1.00 .36848652 1.00000000 D 1 1.00 .15916560 1.00000000 F 1 1.00 7.9401974957 1.0000000000 F 1 1.00 3.5489998282 1.0000000000 F 1 1.00 1.3000060620 1.0000000000 F 1 1.00 0.61563942171 1.0000000000 F 1 1.00 0.29155067749 1.0000000000 G 1 1.00 1.8443341045 1.0000000000 G 1 1.00 0.51224369309 1.0000000000 S 1 1.00 0.0299055 1.0 P 1 1.00 0.0149119 1.0 D 1 1.00 0.0220576 1.0 F 1 1.00 0.124375 1.0 ! A. Hellweg, D. Rappoport, to be published. **** P 0 S 1 1.00 299.02239127 1.18280040 S 1 1.00 105.53104017 .06130569 S 1 1.00 38.45666140 -.67542636 S 1 1.00 13.18151043 1.00000000 S 1 1.00 7.67135153 1.00000000 S 1 1.00 4.03409415 1.00000000 S 1 1.00 1.69455023 1.00000000 S 1 1.00 .72764573 1.00000000 S 1 1.00 .31718400 1.00000000 S 1 1.00 .16358306 1.00000000 S 1 1.00 .08007375 1.00000000 P 1 1.00 89.31440733 -.61569414 P 1 1.00 12.45122715 1.30267720 P 1 1.00 6.18569317 .37332846 P 1 1.00 2.20221854 -.53223460 P 1 1.00 .87430756 1.00000000 P 1 1.00 .52560287 .50000186 P 1 1.00 .20942777 .49999414 P 1 1.00 .11666994 .50002289 D 1 1.00 54.52241961 .63626601 D 1 1.00 17.58552162 1.54574911 D 1 1.00 5.05626997 .48209388 D 1 1.00 2.78509427 .11242962 D 1 1.00 .86436165 1.00000000 D 1 1.00 .48264476 1.00000000 D 1 1.00 .20388351 1.00000000 F 1 1.00 9.0738102843 1.0000000000 F 1 1.00 3.5046468322 1.0000000000 F 1 1.00 1.3807901291 1.0000000000 F 1 1.00 0.75615139217 1.0000000000 F 1 1.00 0.38481386692 1.0000000000 G 1 1.00 2.5412556753 1.0000000000 G 1 1.00 0.69630924691 1.0000000000 S 1 1.00 0.0308008 1.0 P 1 1.00 0.0277075 1.0 D 1 1.00 0.160908 1.0 F 1 1.00 0.177534 1.0 ! A. Hellweg, D. Rappoport, to be published. **** S 0 S 1 1.00 345.09162253 1.48919937 S 1 1.00 117.44227934 .17581282 S 1 1.00 42.00376580 -1.09169378 S 1 1.00 15.18206785 1.00000000 S 1 1.00 8.82172115 1.00000000 S 1 1.00 4.68599401 1.00000000 S 1 1.00 2.06400626 1.00000000 S 1 1.00 .93603209 1.00000000 S 1 1.00 .38913549 1.00000000 S 1 1.00 .19781082 1.00000000 S 1 1.00 .10004925 1.00000000 P 1 1.00 96.68392766 -.79923793 P 1 1.00 15.06750080 1.54346023 P 1 1.00 7.53375044 .43808368 P 1 1.00 2.62578939 1.00000000 P 1 1.00 1.17330564 1.00000000 P 1 1.00 .63125153 1.00000000 P 1 1.00 .32454873 1.00000000 P 1 1.00 .15192052 1.00000000 D 1 1.00 61.87847923 1.07123562 D 1 1.00 20.17096523 1.70422469 D 1 1.00 6.14786234 .55602682 D 1 1.00 3.23802524 1.00000000 D 1 1.00 1.11538470 1.00000000 D 1 1.00 .60336661 1.00000000 D 1 1.00 .24224219 1.00000000 F 1 1.00 11.302730326 1.0000000000 F 1 1.00 4.9503455707 1.0000000000 F 1 1.00 1.8154279285 1.0000000000 F 1 1.00 1.0290097097 1.0000000000 F 1 1.00 0.48920031399 1.0000000000 G 1 1.00 2.9569474559 1.0000000000 G 1 1.00 0.86383824993 1.0000000000 S 1 1.00 0.0634619 1.0 P 1 1.00 0.0112973 1.0 D 1 1.00 0.0857841 1.0 F 1 1.00 0.171249 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cl 0 S 1 1.00 385.89005709 1.48825989 S 1 1.00 130.70883193 -.17009471 S 1 1.00 46.53749429 -.73044381 S 1 1.00 17.24640258 1.00000000 S 1 1.00 9.27291906 1.00000000 S 1 1.00 5.01917584 1.00000000 S 1 1.00 2.34352355 1.00000000 S 1 1.00 1.15830222 1.00000000 S 1 1.00 .56062866 1.00000000 S 1 1.00 .26445562 1.00000000 S 1 1.00 .12938235 1.00000000 P 1 1.00 97.85776348 -.75584284 P 1 1.00 17.00509146 1.59383591 P 1 1.00 10.00299497 .27403007 P 1 1.00 3.12161431 -8.01712910 P 1 1.00 1.38917704 1.00000000 P 1 1.00 .81716296 1.00000000 P 1 1.00 .36897742 1.00000000 P 1 1.00 .19050026 1.00000000 D 1 1.00 72.64014563 .69836327 D 1 1.00 23.83957402 .98150402 D 1 1.00 7.41751454 .36971355 D 1 1.00 4.09677307 1.11137938 D 1 1.00 1.37427303 1.00000000 D 1 1.00 .76852231 1.00000000 D 1 1.00 .29102728 1.00000000 F 1 1.00 13.334635630 1.0000000000 F 1 1.00 5.1060775290 1.0000000000 F 1 1.00 2.0068485693 1.0000000000 F 1 1.00 1.2815228635 1.0000000000 F 1 1.00 0.59658382256 1.0000000000 G 1 1.00 3.6953007741 1.0000000000 G 1 1.00 1.0946908098 1.0000000000 S 1 1.00 0.0642641 1.0 P 1 1.00 0.100806 1.0 D 1 1.00 0.111195 1.0 F 1 1.00 0.213989 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ar 0 S 1 1.00 581.184 1.0 S 1 1.00 165.101 1.0 S 1 1.00 60.0502 1.0 S 1 1.00 15.2676 1.0 S 1 1.00 7.87286 1.0 S 1 1.00 4.81212 1.0 S 1 1.00 2.51481 1.0 S 1 1.00 1.43151 1.0 S 1 1.00 0.683774 1.0 S 1 1.00 0.286715 1.0 S 1 1.00 0.13115 1.0 P 1 1.00 95.7281 1.0 P 1 1.00 23.7126 1.0 P 1 1.00 9.50489 1.0 P 1 1.00 3.87991 1.0 P 1 1.00 2.08975 1.0 P 1 1.00 1.12555 1.0 P 1 1.00 0.558344 1.0 P 1 1.00 0.276974 1.0 D 1 1.00 82.5392 1.0 D 1 1.00 26.276 1.0 D 1 1.00 9.40744 1.0 D 1 1.00 3.91259 1.0 D 1 1.00 1.62726 1.0 D 1 1.00 0.949905 1.0 D 1 1.00 0.347932 1.0 F 1 1.00 15.586304207 1.0000000000 F 1 1.00 6.0271769796 1.0000000000 F 1 1.00 2.3410113748 1.0000000000 F 1 1.00 1.4865380838 1.0000000000 F 1 1.00 0.70370885563 1.0000000000 G 1 1.00 4.6932752519 1.0000000000 G 1 1.00 1.3740549263 1.0000000000 S 1 1.00 0.0675396 1.0 P 1 1.00 0.120989 1.0 D 1 1.00 0.188391 1.0 F 1 1.00 0.284566 1.0 ! A. Hellweg, D. Rappoport, to be published. **** K 0 S 1 1.00 81.1062 1.0 S 1 1.00 34.0617 1.0 S 1 1.00 15.1982 1.0 S 1 1.00 6.5134 1.0 S 1 1.00 2.51865 1.0 S 1 1.00 1.33939 1.0 S 1 1.00 0.697083 1.0 S 1 1.00 0.375252 1.0 S 1 1.00 0.207004 1.0 S 1 1.00 0.12854 1.0 S 1 1.00 0.0688732 1.0 P 1 1.00 14.8293 1.0 P 1 1.00 6.39289 1.0 P 1 1.00 2.18312 1.0 P 1 1.00 1.13857 1.0 P 1 1.00 0.684013 1.0 P 1 1.00 0.293545 1.0 P 1 1.00 0.154618 1.0 P 1 1.00 0.0729032 1.0 D 1 1.00 43.4708 1.0 D 1 1.00 6.20042 1.0 D 1 1.00 2.49746 1.0 D 1 1.00 1.43492 1.0 D 1 1.00 0.526146 1.0 D 1 1.00 0.266427 1.0 D 1 1.00 0.0891913 1.0 F 1 1.00 1.60585 1.0 F 1 1.00 0.653243 1.0 F 1 1.00 0.332511 1.0 F 1 1.00 0.0977427 1.0 S 1 1.00 0.030372 1.0 P 1 1.00 0.0290007 1.0 D 1 1.00 0.0540244 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ca 0 S 1 1.00 84.4903 1.0 S 1 1.00 34.3316 1.0 S 1 1.00 15.8493 1.0 S 1 1.00 6.78337 1.0 S 1 1.00 2.15768 1.0 S 1 1.00 1.17541 1.0 S 1 1.00 0.640316 1.0 S 1 1.00 0.348817 1.0 S 1 1.00 0.190021 1.0 S 1 1.00 0.0985136 1.0 S 1 1.00 0.0579322 1.0 P 1 1.00 17.1429 1.0 P 1 1.00 7.12441 1.0 P 1 1.00 2.52498 1.0 P 1 1.00 1.39947 1.0 P 1 1.00 0.81539 1.0 P 1 1.00 0.317879 1.0 P 1 1.00 0.126217 1.0 P 1 1.00 0.0593673 1.0 D 1 1.00 48.4814 1.0 D 1 1.00 17.7229 1.0 D 1 1.00 8.88056 1.0 D 1 1.00 2.15678 1.0 D 1 1.00 0.821329 1.0 D 1 1.00 0.385113 1.0 D 1 1.00 0.11487 1.0 F 1 1.00 24.6583 1.0 F 1 1.00 2.87769 1.0 F 1 1.00 1.3935 1.0 F 1 1.00 0.775054 1.0 F 1 1.00 0.357715 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sc 0 S 1 1.00 24.7599 1.0 S 1 1.00 11.2642 1.0 S 1 1.00 5.52959 1.0 S 1 1.00 2.65192 1.0 S 1 1.00 1.06441 1.0 S 1 1.00 0.572652 1.0 S 1 1.00 0.301529 1.0 S 1 1.00 0.124866 1.0 S 1 1.00 0.0730281 1.0 P 1 1.00 22.7916 1.0 P 1 1.00 6.90533 1.0 P 1 1.00 2.58068 1.0 P 1 1.00 1.5572 1.0 P 1 1.00 0.853563 1.0 P 1 1.00 0.37733 1.0 P 1 1.00 0.160677 1.0 P 1 1.00 0.0860065 1.0 P 1 1.00 0.0423217 1.0 D 1 1.00 47.3546 1.0 D 1 1.00 12.5148 1.0 D 1 1.00 3.41798 1.0 D 1 1.00 2.14115 1.0 D 1 1.00 0.902332 1.0 D 1 1.00 0.445366 1.0 D 1 1.00 0.182434 1.0 D 1 1.00 0.0805585 1.0 F 1 1.00 41.4939 1.0 F 1 1.00 13.5446 1.0 F 1 1.00 4.91932 1.0 F 1 1.00 2.09475 1.0 F 1 1.00 0.951416 1.0 F 1 1.00 0.486568 1.0 F 1 1.00 0.160285 1.0 G 1 1.00 6.9871 1.0 G 1 1.00 1.65699 1.0 G 1 1.00 0.854841 1.0 G 1 1.00 0.298085 1.0 G 1 1.00 0.174719 1.0 H 1 1.00 2.35158 1.0 H 1 1.00 0.806691 1.0 H 1 1.00 0.411402 1.0 I 1 1.00 0.517418 1.0 S 1 1.00 0.0372442 1.0 P 1 1.00 0.0212259 1.0 D 1 1.00 0.00822652 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ti 0 S 1 1.00 15.7753 1.0 S 1 1.00 7.41606 1.0 S 1 1.00 3.61971 1.0 S 1 1.00 1.82586 1.0 S 1 1.00 0.946922 1.0 S 1 1.00 0.502082 1.0 S 1 1.00 0.270541 1.0 S 1 1.00 0.147213 1.0 S 1 1.00 0.080369 1.0 P 1 1.00 24.3681 1.0 P 1 1.00 8.7178 1.0 P 1 1.00 2.70863 1.0 P 1 1.00 1.29395 1.0 P 1 1.00 0.838409 1.0 P 1 1.00 0.462468 1.0 P 1 1.00 0.175209 1.0 P 1 1.00 0.118614 1.0 P 1 1.00 0.0449705 1.0 D 1 1.00 53.9169 1.0 D 1 1.00 13.2883 1.0 D 1 1.00 3.79077 1.0 D 1 1.00 1.92812 1.0 D 1 1.00 1.16061 1.0 D 1 1.00 0.522219 1.0 D 1 1.00 0.227738 1.0 D 1 1.00 0.0979127 1.0 F 1 1.00 37.1608 1.0 F 1 1.00 11.0561 1.0 F 1 1.00 4.47367 1.0 F 1 1.00 1.96033 1.0 F 1 1.00 1.06135 1.0 F 1 1.00 0.462088 1.0 F 1 1.00 0.310414 1.0 G 1 1.00 7.52877 1.0 G 1 1.00 2.45346 1.0 G 1 1.00 1.27563 1.0 G 1 1.00 0.67267 1.0 G 1 1.00 0.296305 1.0 H 1 1.00 2.70381 1.0 H 1 1.00 1.30995 1.0 H 1 1.00 0.548341 1.0 I 1 1.00 1.22374 1.0 S 1 1.00 0.039274 1.0 P 1 1.00 0.0814122 1.0 D 1 1.00 0.0228631 1.0 ! A. Hellweg, D. Rappoport, to be published. **** V 0 S 1 1.00 17.337 1.0 S 1 1.00 8.15257 1.0 S 1 1.00 3.97283 1.0 S 1 1.00 1.99735 1.0 S 1 1.00 1.03091 1.0 S 1 1.00 0.543337 1.0 S 1 1.00 0.290755 1.0 S 1 1.00 0.157036 1.0 S 1 1.00 0.085078 1.0 P 1 1.00 28.9572 1.0 P 1 1.00 9.85253 1.0 P 1 1.00 2.96514 1.0 P 1 1.00 1.0718 1.0 P 1 1.00 0.718388 1.0 P 1 1.00 0.407814 1.0 P 1 1.00 0.195298 1.0 P 1 1.00 0.0964513 1.0 P 1 1.00 0.0479131 1.0 D 1 1.00 60.7593 1.0 D 1 1.00 14.4966 1.0 D 1 1.00 4.45082 1.0 D 1 1.00 2.35469 1.0 D 1 1.00 1.21486 1.0 D 1 1.00 0.616645 1.0 D 1 1.00 0.264058 1.0 D 1 1.00 0.112419 1.0 F 1 1.00 30.9003 1.0 F 1 1.00 6.63426 1.0 F 1 1.00 3.68835 1.0 F 1 1.00 1.79441 1.0 F 1 1.00 1.10152 1.0 F 1 1.00 0.476799 1.0 F 1 1.00 0.244497 1.0 G 1 1.00 9.39174 1.0 G 1 1.00 3.13517 1.0 G 1 1.00 1.61534 1.0 G 1 1.00 0.8807 1.0 G 1 1.00 0.408973 1.0 H 1 1.00 3.95299 1.0 H 1 1.00 1.81094 1.0 H 1 1.00 0.785199 1.0 I 1 1.00 1.8625 1.0 S 1 1.00 0.019973 1.0 P 1 1.00 0.0262478 1.0 D 1 1.00 0.0415404 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cr 0 S 1 1.00 21.0395 1.0 S 1 1.00 9.96293 1.0 S 1 1.00 4.8717 1.0 S 1 1.00 2.4498 1.0 S 1 1.00 1.2612 1.0 S 1 1.00 0.661526 1.0 S 1 1.00 0.351717 1.0 S 1 1.00 0.188542 1.0 S 1 1.00 0.101349 1.0 P 1 1.00 32.4169 1.0 P 1 1.00 11.6553 1.0 P 1 1.00 3.22161 1.0 P 1 1.00 1.13344 1.0 P 1 1.00 0.683033 1.0 P 1 1.00 0.340397 1.0 P 1 1.00 0.185201 1.0 P 1 1.00 0.102014 1.0 P 1 1.00 0.053929 1.0 D 1 1.00 69.9447 1.0 D 1 1.00 14.1253 1.0 D 1 1.00 5.86541 1.0 D 1 1.00 2.85292 1.0 D 1 1.00 1.21364 1.0 D 1 1.00 0.645845 1.0 D 1 1.00 0.256793 1.0 D 1 1.00 0.114377 1.0 F 1 1.00 35.291 1.0 F 1 1.00 8.61043 1.0 F 1 1.00 3.97342 1.0 F 1 1.00 1.77401 1.0 F 1 1.00 0.827395 1.0 F 1 1.00 0.506166 1.0 F 1 1.00 0.191319 1.0 G 1 1.00 11.9422 1.0 G 1 1.00 4.0264 1.0 G 1 1.00 2.31744 1.0 G 1 1.00 1.13276 1.0 G 1 1.00 0.478845 1.0 H 1 1.00 6.46954 1.0 H 1 1.00 2.5321 1.0 H 1 1.00 1.02193 1.0 I 1 1.00 2.42108 1.0 S 1 1.00 0.0555323 1.0 P 1 1.00 0.027937 1.0 D 1 1.00 0.068949 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mn 0 S 1 1.00 19.5427 1.0 S 1 1.00 9.1875 1.0 S 1 1.00 4.46837 1.0 S 1 1.00 2.23859 1.0 S 1 1.00 1.14981 1.0 S 1 1.00 0.602402 1.0 S 1 1.00 0.320186 1.0 S 1 1.00 0.171679 1.0 S 1 1.00 0.092322 1.0 P 1 1.00 35.5854 1.0 P 1 1.00 12.6094 1.0 P 1 1.00 3.68786 1.0 P 1 1.00 1.34267 1.0 P 1 1.00 0.78432 1.0 P 1 1.00 0.414502 1.0 P 1 1.00 0.217104 1.0 P 1 1.00 0.117132 1.0 P 1 1.00 0.0603976 1.0 D 1 1.00 76.699 1.0 D 1 1.00 16.1992 1.0 D 1 1.00 6.21078 1.0 D 1 1.00 3.18769 1.0 D 1 1.00 1.636 1.0 D 1 1.00 0.732108 1.0 D 1 1.00 0.362784 1.0 D 1 1.00 0.144149 1.0 F 1 1.00 39.1672 1.0 F 1 1.00 9.61223 1.0 F 1 1.00 4.62107 1.0 F 1 1.00 2.08593 1.0 F 1 1.00 0.972723 1.0 F 1 1.00 0.525391 1.0 F 1 1.00 0.21982 1.0 G 1 1.00 13.4469 1.0 G 1 1.00 4.74074 1.0 G 1 1.00 2.28737 1.0 G 1 1.00 1.17167 1.0 G 1 1.00 0.563298 1.0 H 1 1.00 7.8867 1.0 H 1 1.00 3.12402 1.0 H 1 1.00 1.34245 1.0 I 1 1.00 3.11659 1.0 S 1 1.00 0.0353399 1.0 P 1 1.00 0.0232398 1.0 D 1 1.00 0.0418547 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Fe 0 S 1 1.00 20.5644 1.0 S 1 1.00 9.69677 1.0 S 1 1.00 4.72898 1.0 S 1 1.00 2.3751 1.0 S 1 1.00 1.22274 1.0 S 1 1.00 0.641992 1.0 S 1 1.00 0.341923 1.0 S 1 1.00 0.183693 1.0 S 1 1.00 0.098974 1.0 P 1 1.00 36.7593 1.0 P 1 1.00 13.2369 1.0 P 1 1.00 4.07018 1.0 P 1 1.00 1.54906 1.0 P 1 1.00 0.920532 1.0 P 1 1.00 0.463597 1.0 P 1 1.00 0.242403 1.0 P 1 1.00 0.114989 1.0 P 1 1.00 0.0644612 1.0 D 1 1.00 81.3328 1.0 D 1 1.00 16.5558 1.0 D 1 1.00 6.30325 1.0 D 1 1.00 3.36002 1.0 D 1 1.00 1.66446 1.0 D 1 1.00 0.740838 1.0 D 1 1.00 0.410718 1.0 D 1 1.00 0.145416 1.0 F 1 1.00 38.7903 1.0 F 1 1.00 8.93768 1.0 F 1 1.00 4.58232 1.0 F 1 1.00 2.32446 1.0 F 1 1.00 1.08527 1.0 F 1 1.00 0.566692 1.0 F 1 1.00 0.250345 1.0 G 1 1.00 14.9243 1.0 G 1 1.00 5.33837 1.0 G 1 1.00 2.66276 1.0 G 1 1.00 1.34491 1.0 G 1 1.00 0.649254 1.0 H 1 1.00 8.32219 1.0 H 1 1.00 3.66347 1.0 H 1 1.00 1.51212 1.0 I 1 1.00 3.66885 1.0 S 1 1.00 0.041384 1.0 P 1 1.00 0.0368405 1.0 D 1 1.00 0.0897688 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Co 0 S 1 1.00 28.7412 1.0 S 1 1.00 11.9603 1.0 S 1 1.00 5.09628 1.0 S 1 1.00 2.34444 1.0 S 1 1.00 1.24411 1.0 S 1 1.00 0.673315 1.0 S 1 1.00 0.369708 1.0 S 1 1.00 0.204848 1.0 S 1 1.00 0.098974 1.0 P 1 1.00 38.4945 1.0 P 1 1.00 15.0394 1.0 P 1 1.00 4.45349 1.0 P 1 1.00 1.85095 1.0 P 1 1.00 1.10882 1.0 P 1 1.00 0.51564 1.0 P 1 1.00 0.250798 1.0 P 1 1.00 0.147239 1.0 P 1 1.00 0.0725023 1.0 D 1 1.00 86.9812 1.0 D 1 1.00 17.4577 1.0 D 1 1.00 7.32694 1.0 D 1 1.00 3.77028 1.0 D 1 1.00 1.67313 1.0 D 1 1.00 0.823866 1.0 D 1 1.00 0.457556 1.0 D 1 1.00 0.162765 1.0 F 1 1.00 43.8619 1.0 F 1 1.00 10.856 1.0 F 1 1.00 5.63469 1.0 F 1 1.00 2.80123 1.0 F 1 1.00 1.38379 1.0 F 1 1.00 0.797718 1.0 F 1 1.00 0.323571 1.0 G 1 1.00 16.9779 1.0 G 1 1.00 5.99199 1.0 G 1 1.00 3.01112 1.0 G 1 1.00 1.46855 1.0 G 1 1.00 0.678115 1.0 H 1 1.00 9.48578 1.0 H 1 1.00 4.31836 1.0 H 1 1.00 1.79055 1.0 I 1 1.00 4.3585 1.0 S 1 1.00 0.0401405 1.0 P 1 1.00 0.0210276 1.0 D 1 1.00 0.10137 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ni 0 S 1 1.00 29.8215 1.0 S 1 1.00 13.0157 1.0 S 1 1.00 5.51537 1.0 S 1 1.00 2.31379 1.0 S 1 1.00 1.26547 1.0 S 1 1.00 0.704639 1.0 S 1 1.00 0.397493 1.0 S 1 1.00 0.226004 1.0 S 1 1.00 0.12884 1.0 P 1 1.00 43.2679 1.0 P 1 1.00 15.1728 1.0 P 1 1.00 4.95241 1.0 P 1 1.00 2.00457 1.0 P 1 1.00 1.00113 1.0 P 1 1.00 0.48624 1.0 P 1 1.00 0.321375 1.0 P 1 1.00 0.132159 1.0 P 1 1.00 0.0814509 1.0 D 1 1.00 90.4708 1.0 D 1 1.00 17.3946 1.0 D 1 1.00 7.50088 1.0 D 1 1.00 3.88971 1.0 D 1 1.00 1.69158 1.0 D 1 1.00 0.835 1.0 D 1 1.00 0.4918 1.0 D 1 1.00 0.175522 1.0 F 1 1.00 46.4903 1.0 F 1 1.00 11.046 1.0 F 1 1.00 5.97927 1.0 F 1 1.00 3.00207 1.0 F 1 1.00 1.50304 1.0 F 1 1.00 0.80434 1.0 F 1 1.00 0.336979 1.0 G 1 1.00 18.3181 1.0 G 1 1.00 6.43446 1.0 G 1 1.00 3.23292 1.0 G 1 1.00 1.56506 1.0 G 1 1.00 0.726854 1.0 H 1 1.00 10.8755 1.0 H 1 1.00 4.99312 1.0 H 1 1.00 2.00517 1.0 I 1 1.00 4.98475 1.0 S 1 1.00 0.0411018 1.0 P 1 1.00 0.0206308 1.0 D 1 1.00 0.121812 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cu 0 S 1 1.00 36.032 1.0 S 1 1.00 16.0742 1.0 S 1 1.00 6.47695 1.0 S 1 1.00 2.70866 1.0 S 1 1.00 1.47865 1.0 S 1 1.00 0.815681 1.0 S 1 1.00 0.433104 1.0 S 1 1.00 0.241467 1.0 S 1 1.00 0.13512 1.0 P 1 1.00 43.3702 1.0 P 1 1.00 17.4703 1.0 P 1 1.00 5.35438 1.0 P 1 1.00 2.90228 1.0 P 1 1.00 1.36618 1.0 P 1 1.00 0.600378 1.0 P 1 1.00 0.332775 1.0 P 1 1.00 0.176555 1.0 P 1 1.00 0.100937 1.0 D 1 1.00 99.906 1.0 D 1 1.00 18.2797 1.0 D 1 1.00 8.84118 1.0 D 1 1.00 4.57102 1.0 D 1 1.00 1.82218 1.0 D 1 1.00 0.850463 1.0 D 1 1.00 0.442339 1.0 D 1 1.00 0.142023 1.0 F 1 1.00 52.6762 1.0 F 1 1.00 12.2231 1.0 F 1 1.00 6.6171 1.0 F 1 1.00 3.46241 1.0 F 1 1.00 1.62944 1.0 F 1 1.00 0.738619 1.0 F 1 1.00 0.30478 1.0 G 1 1.00 20.3484 1.0 G 1 1.00 7.16066 1.0 G 1 1.00 3.54489 1.0 G 1 1.00 1.71055 1.0 G 1 1.00 0.76293 1.0 H 1 1.00 11.5191 1.0 H 1 1.00 5.53311 1.0 H 1 1.00 2.16569 1.0 I 1 1.00 5.55715 1.0 S 1 1.00 0.0409979 1.0 P 1 1.00 0.0218053 1.0 D 1 1.00 0.0890713 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Zn 0 S 1 1.00 41.4647 1.0 S 1 1.00 17.193 1.0 S 1 1.00 5.19147 1.0 S 1 1.00 2.86489 1.0 S 1 1.00 1.66658 1.0 S 1 1.00 0.896085 1.0 S 1 1.00 0.454872 1.0 S 1 1.00 0.251463 1.0 S 1 1.00 0.13257 1.0 P 1 1.00 54.3095 1.0 P 1 1.00 21.4717 1.0 P 1 1.00 10.0001 1.0 P 1 1.00 5.99625 1.0 P 1 1.00 2.46313 1.0 P 1 1.00 1.30877 1.0 P 1 1.00 0.721761 1.0 P 1 1.00 0.380712 1.0 P 1 1.00 0.211069 1.0 P 1 1.00 0.102427 1.0 D 1 1.00 121.101 1.0 D 1 1.00 24.0709 1.0 D 1 1.00 14.5988 1.0 D 1 1.00 6.04631 1.0 D 1 1.00 2.48981 1.0 D 1 1.00 1.38135 1.0 D 1 1.00 0.525135 1.0 D 1 1.00 0.203971 1.0 F 1 1.00 61.4132 1.0 F 1 1.00 14.1002 1.0 F 1 1.00 7.21554 1.0 F 1 1.00 3.55746 1.0 F 1 1.00 1.7905 1.0 F 1 1.00 0.779528 1.0 F 1 1.00 0.299128 1.0 G 1 1.00 23.9477 1.0 G 1 1.00 8.36064 1.0 G 1 1.00 4.10753 1.0 G 1 1.00 1.91242 1.0 G 1 1.00 0.863292 1.0 H 1 1.00 12.9307 1.0 H 1 1.00 5.87105 1.0 H 1 1.00 2.5415 1.0 I 1 1.00 6.25935 1.0 S 1 1.00 0.0512068 1.0 P 1 1.00 0.0403686 1.0 D 1 1.00 0.154704 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ga 0 S 1 1.00 55.38833600 1.00000000 S 1 1.00 28.66100100 1.00000000 S 1 1.00 11.18524400 1.00000000 S 1 1.00 5.08411783 1.00000000 S 1 1.00 3.53063738 1.00000000 S 1 1.00 1.57362310 1.00000000 S 1 1.00 .62019112 1.00000000 S 1 1.00 .41612648 1.00000000 S 1 1.00 .18524680 1.00000000 S 1 1.00 .07891297 1.00000000 P 1 1.00 41.35080018 1.00000000 P 1 1.00 27.56720012 1.00000000 P 1 1.00 6.35176283 1.00000000 P 1 1.00 3.43187842 1.00000000 P 1 1.00 1.72860306 1.00000000 P 1 1.00 1.20212412 1.00000000 P 1 1.00 .83599435 1.00000000 P 1 1.00 .38869020 1.00000000 P 1 1.00 .14359747 1.00000000 D 1 1.00 113.14225000 1.00000000 D 1 1.00 31.03249200 1.00000000 D 1 1.00 8.26290100 1.00000000 D 1 1.00 2.55995330 1.00000000 D 1 1.00 1.36491480 1.00000000 D 1 1.00 .82483856 1.00000000 D 1 1.00 .41745192 1.00000000 D 1 1.00 .19057345 1.00000000 F 2 1.00 76.08465924 -.40316365 9.73887532 1.00245201 F 1 1.00 2.51193572 1.00000000 F 1 1.00 1.41529035 1.00000000 F 1 1.00 .45130423 1.00000000 F 1 1.00 .23682010 1.00000000 G 1 1.00 18.32230794 1.00000000 G 1 1.00 5.93531424 1.00000000 G 1 1.00 1.70577869 1.00000000 G 1 1.00 .51916968 1.00000000 H 1 1.00 1.18156470 1.00000000 S 1 1.00 0.0142609 1.0 P 1 1.00 0.0459266 1.0 D 1 1.00 0.0790499 1.0 F 1 1.00 0.148961 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ge 0 S 1 1.00 63.52744568 1.00000000 S 1 1.00 33.02360302 1.00000000 S 1 1.00 12.80956632 1.00000000 S 1 1.00 5.43282816 1.00000000 S 1 1.00 4.37760584 1.00000000 S 1 1.00 1.80385930 1.00000000 S 1 1.00 .71117340 1.00000000 S 1 1.00 .47811816 1.00000000 S 1 1.00 .21264463 1.00000000 S 1 1.00 .09074835 1.00000000 P 1 1.00 44.31849393 1.00000000 P 1 1.00 29.54566262 1.00000000 P 1 1.00 6.54962741 1.00000000 P 1 1.00 3.92859572 1.00000000 P 1 1.00 1.95976807 1.00000000 P 1 1.00 1.30651205 1.00000000 P 1 1.00 .43467935 1.00000000 P 1 1.00 .22498891 1.00000000 P 1 1.00 .09533224 1.00000000 D 1 1.00 129.54241354 1.00000000 D 1 1.00 35.37475754 1.00000000 D 1 1.00 9.00766598 1.00000000 D 1 1.00 2.92993319 1.00000000 D 1 1.00 1.57131878 1.00000000 D 1 1.00 .95007078 1.00000000 D 1 1.00 .47607796 1.00000000 D 1 1.00 .20880765 1.00000000 F 2 1.00 81.51939766 -.41433903 10.62837474 1.03220719 F 1 1.00 2.87988043 1.00000000 F 1 1.00 1.30952965 1.00000000 F 1 1.00 .52866445 1.00000000 F 1 1.00 .25984182 1.00000000 G 1 1.00 20.22323040 1.00000000 G 1 1.00 6.52793590 1.00000000 G 1 1.00 2.09470818 1.00000000 G 1 1.00 .56623179 1.00000000 H 1 1.00 1.39529036 1.00000000 S 1 1.00 0.0585103 1.0 P 1 1.00 0.0686064 1.0 D 1 1.00 0.117984 1.0 F 1 1.00 0.127188 1.0 ! A. Hellweg, D. Rappoport, to be published. **** As 0 S 1 1.00 83.55947554 1.00000000 S 1 1.00 35.70335752 1.00000000 S 1 1.00 15.19334653 1.00000000 S 1 1.00 6.07401931 1.00000000 S 1 1.00 4.35942691 1.00000000 S 1 1.00 1.98323923 1.00000000 S 1 1.00 .65554611 1.00000000 S 1 1.00 .41698313 1.00000000 S 1 1.00 .20778284 1.00000000 S 1 1.00 .10466318 1.00000000 P 1 1.00 48.11500640 1.00000000 P 1 1.00 30.55988587 1.00000000 P 1 1.00 7.56966401 1.00000000 P 1 1.00 3.77840255 1.00000000 P 1 1.00 1.88951319 1.00000000 P 1 1.00 1.22924287 1.00000000 P 1 1.00 .45139654 1.00000000 P 1 1.00 .25108099 1.00000000 P 1 1.00 .09499559 1.00000000 D 1 1.00 108.65063000 1.00000000 D 1 1.00 39.72575200 1.00000000 D 1 1.00 9.08717750 1.00000000 D 1 1.00 3.27187200 1.00000000 D 1 1.00 1.33704600 1.00000000 D 1 1.00 .77717900 1.00000000 D 1 1.00 .50480832 1.00000000 D 1 1.00 .21076949 1.00000000 F 2 1.00 98.43681000 -.40606138 11.16915000 .99999301 F 1 1.00 2.53766240 1.00000000 F 1 1.00 1.49946210 1.00000000 F 1 1.00 .60958268 1.00000000 F 1 1.00 .29600963 1.00000000 G 1 1.00 22.83288198 1.00000000 G 1 1.00 7.52199032 1.00000000 G 1 1.00 2.51169577 1.00000000 G 1 1.00 .67087982 1.00000000 H 1 1.00 1.81356600 1.00000000 S 1 1.00 0.0492221 1.0 P 1 1.00 0.054308 1.0 D 1 1.00 0.15457 1.0 F 1 1.00 0.153513 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Se 0 S 1 1.00 88.95366100 1.00000000 S 1 1.00 39.13617000 1.00000000 S 1 1.00 16.88057100 1.00000000 S 1 1.00 6.76203200 1.00000000 S 1 1.00 4.79770010 1.00000000 S 1 1.00 2.07797730 1.00000000 S 1 1.00 .57258705 1.00000000 S 1 1.00 .36861789 1.00000000 S 1 1.00 .19814574 1.00000000 S 1 1.00 .10449039 1.00000000 P 1 1.00 52.36678900 1.00000000 P 1 1.00 31.90920200 1.00000000 P 1 1.00 8.43609190 1.00000000 P 1 1.00 3.83263960 1.00000000 P 1 1.00 1.70513080 1.00000000 P 1 1.00 1.00255520 1.00000000 P 1 1.00 .52296061 1.00000000 P 1 1.00 .27160705 1.00000000 P 1 1.00 .09595807 1.00000000 D 1 1.00 111.37879000 1.00000000 D 1 1.00 41.34288900 1.00000000 D 1 1.00 10.08701900 1.00000000 D 1 1.00 3.46986870 1.00000000 D 1 1.00 1.33963180 1.00000000 D 1 1.00 .76154142 1.00000000 D 1 1.00 .49294005 1.00000000 D 1 1.00 .20587338 1.00000000 F 2 1.00 98.67863700 -.40633906 12.08261000 1.00454950 F 1 1.00 2.73267160 1.00000000 F 1 1.00 1.49264610 1.00000000 F 1 1.00 .71106020 1.00000000 F 1 1.00 .33015467 1.00000000 G 1 1.00 24.83552800 1.00000000 G 1 1.00 8.05276810 1.00000000 G 1 1.00 2.95981490 1.00000000 G 1 1.00 .76283655 1.00000000 H 1 1.00 1.99370380 1.00000000 S 1 1.00 0.0491928 1.0 P 1 1.00 0.0411269 1.0 D 1 1.00 0.0787265 1.0 F 1 1.00 0.129564 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Br 0 S 1 1.00 95.83565078 1.00000000 S 1 1.00 42.83378101 1.00000000 S 1 1.00 17.75231490 1.00000000 S 1 1.00 7.67356066 1.00000000 S 1 1.00 5.18486161 1.00000000 S 1 1.00 2.33638114 1.00000000 S 1 1.00 .69883249 1.00000000 S 1 1.00 .40812678 1.00000000 S 1 1.00 .19922296 1.00000000 S 1 1.00 .09914857 1.00000000 P 1 1.00 51.71658277 1.00000000 P 1 1.00 32.32286419 1.00000000 P 1 1.00 9.09848855 1.00000000 P 1 1.00 4.11064989 1.00000000 P 1 1.00 1.84014548 1.00000000 P 1 1.00 1.16760356 1.00000000 P 1 1.00 .63639976 1.00000000 P 1 1.00 .32265619 1.00000000 P 1 1.00 .09025280 1.00000000 D 1 1.00 125.68208277 1.00000000 D 1 1.00 43.69204236 1.00000000 D 1 1.00 11.11666744 1.00000000 D 1 1.00 3.81631933 1.00000000 D 1 1.00 1.54688560 1.00000000 D 1 1.00 .86873900 1.00000000 D 1 1.00 .56452603 1.00000000 D 1 1.00 .23087582 1.00000000 F 2 1.00 103.32685318 -.53239629 13.29052387 1.28358500 F 1 1.00 3.19472597 1.00000000 F 1 1.00 1.72183930 1.00000000 F 1 1.00 .84306755 1.00000000 F 1 1.00 .39193927 1.00000000 G 1 1.00 27.21759449 1.00000000 G 1 1.00 8.75930726 1.00000000 G 1 1.00 3.46896896 1.00000000 G 1 1.00 .89030648 1.00000000 H 1 1.00 2.35538758 1.00000000 S 1 1.00 0.0505094 1.0 P 1 1.00 0.069175 1.0 D 1 1.00 0.091609 1.0 F 1 1.00 0.159811 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Kr 0 S 1 1.00 82.1068 1.00000 S 1 1.00 43.4969 1.00000 S 1 1.00 22.1338 1.00000 S 1 1.00 10.9625 1.00000 S 1 1.00 4.09440 1.00000 S 1 1.00 1.65408 1.00000 S 1 1.00 0.976377 1.00000 S 1 1.00 0.548192 1.00000 S 1 1.00 0.283145 1.00000 S 1 1.00 0.175084 1.00000 P 1 1.00 68.4304 1.00000 P 1 1.00 28.2381 1.00000 P 1 1.00 11.2522 1.00000 P 1 1.00 4.26902 1.00000 P 1 1.00 2.14407 1.00000 P 1 1.00 1.35239 1.00000 P 1 1.00 0.726056 1.00000 P 1 1.00 0.380576 1.00000 P 1 1.00 0.163467 1.00000 D 1 1.00 134.471 1.00000 D 1 1.00 48.1020 1.00000 D 1 1.00 11.7666 1.00000 D 1 1.00 4.43029 1.00000 D 1 1.00 1.68056 1.00000 D 1 1.00 0.994095 1.00000 D 1 1.00 0.651717 1.00000 D 1 1.00 0.259342 1.00000 F 2 1.00 111.443 -0.620223 14.4995 1.57075 F 1 1.00 3.68851 1.00000 F 1 1.00 1.95195 1.00000 F 1 1.00 0.962979 1.00000 F 1 1.00 0.451834 1.00000 G 1 1.00 29.1944 1.00000 G 1 1.00 9.35819 1.00000 G 1 1.00 3.93241 1.00000 G 1 1.00 0.994893 1.00000 H 1 1.00 2.68783 1.00000 S 1 1.00 0.0521002 1.0 P 1 1.00 0.0742286 1.0 D 1 1.00 0.193648 1.0 F 1 1.00 0.208561 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rb 0 S 1 1.00 8.48269 1.0 S 1 1.00 4.43484 1.0 S 1 1.00 2.64521 1.0 S 1 1.00 1.25839 1.0 S 1 1.00 0.479236 1.0 S 1 1.00 0.286942 1.0 S 1 1.00 0.134795 1.0 S 1 1.00 0.0664789 1.0 S 1 1.00 0.0308927 1.0 P 1 1.00 4.70773 1.0 P 1 1.00 2.6647 1.0 P 1 1.00 1.55626 1.0 P 1 1.00 0.764009 1.0 P 1 1.00 0.418616 1.0 P 1 1.00 0.222452 1.0 P 1 1.00 0.0659959 1.0 P 1 1.00 0.0449579 1.0 D 1 1.00 1.86823 1.0 D 1 1.00 1.48995 1.0 D 1 1.00 0.818977 1.0 D 1 1.00 0.321021 1.0 D 1 1.00 0.215161 1.0 D 1 1.00 0.0752639 1.0 F 1 1.00 2.90944 1.0 F 1 1.00 1.2955 1.0 F 1 1.00 0.567892 1.0 F 1 1.00 0.210596 1.0 G 1 1.00 1.31249 1.0 G 1 1.00 0.614603 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sr 0 S 1 1.00 9.00652 1.0 S 1 1.00 4.93582 1.0 S 1 1.00 2.98067 1.0 S 1 1.00 1.33439 1.0 S 1 1.00 0.610925 1.0 S 1 1.00 0.34186 1.0 S 1 1.00 0.116903 1.0 S 1 1.00 0.0580462 1.0 S 1 1.00 0.0331206 1.0 P 1 1.00 5.71484 1.0 P 1 1.00 2.65293 1.0 P 1 1.00 1.63551 1.0 P 1 1.00 0.855357 1.0 P 1 1.00 0.372479 1.0 P 1 1.00 0.231972 1.0 P 1 1.00 0.110687 1.0 P 1 1.00 0.0560077 1.0 D 1 1.00 2.33524 1.0 D 1 1.00 1.67218 1.0 D 1 1.00 0.927796 1.0 D 1 1.00 0.362053 1.0 D 1 1.00 0.176445 1.0 D 1 1.00 0.0696751 1.0 F 1 1.00 2.95989 1.0 F 1 1.00 1.65856 1.0 F 1 1.00 0.803648 1.0 F 1 1.00 0.363035 1.0 G 1 1.00 1.52408 1.0 G 1 1.00 0.619603 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Y 0 S 1 1.00 5.39448 1.0 S 1 1.00 2.73017 1.0 S 1 1.00 1.44312 1.0 S 1 1.00 0.924889 1.0 S 1 1.00 0.384097 1.0 S 1 1.00 0.200771 1.0 S 1 1.00 0.114554 1.0 S 1 1.00 0.0695694 1.0 P 1 1.00 6.18387 1.0 P 1 1.00 3.08793 1.0 P 1 1.00 1.63633 1.0 P 1 1.00 0.758175 1.0 P 1 1.00 0.376787 1.0 P 1 1.00 0.136222 1.0 P 1 1.00 0.0883581 1.0 D 1 1.00 3.36392 1.0 D 1 1.00 1.78881 1.0 D 1 1.00 0.848269 1.0 D 1 1.00 0.525423 1.0 D 1 1.00 0.24485 1.0 D 1 1.00 0.0968275 1.0 F 1 1.00 1.96729 1.0 F 1 1.00 1.081 1.0 F 1 1.00 0.40557 1.0 F 1 1.00 0.218001 1.0 F 1 1.00 0.113682 1.0 G 1 1.00 1.7227 1.0 G 1 1.00 0.818978 1.0 G 1 1.00 0.33694 1.0 G 1 1.00 0.132735 1.0 H 1 1.00 1.12307 1.0 H 1 1.00 0.582688 1.0 H 1 1.00 0.210429 1.0 I 1 1.00 0.232368 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Zr 0 S 1 1.00 5.63168 1.0 S 1 1.00 2.99725 1.0 S 1 1.00 1.81282 1.0 S 1 1.00 1.13907 1.0 S 1 1.00 0.394472 1.0 S 1 1.00 0.193833 1.0 S 1 1.00 0.114486 1.0 S 1 1.00 0.0708435 1.0 P 1 1.00 5.31188 1.0 P 1 1.00 3.75838 1.0 P 1 1.00 1.74563 1.0 P 1 1.00 0.760715 1.0 P 1 1.00 0.339118 1.0 P 1 1.00 0.158112 1.0 P 1 1.00 0.0966498 1.0 D 1 1.00 3.47769 1.0 D 1 1.00 2.1261 1.0 D 1 1.00 0.891492 1.0 D 1 1.00 0.604888 1.0 D 1 1.00 0.233864 1.0 D 1 1.00 0.115302 1.0 F 1 1.00 2.34983 1.0 F 1 1.00 1.34903 1.0 F 1 1.00 0.523821 1.0 F 1 1.00 0.245367 1.0 F 1 1.00 0.139807 1.0 G 1 1.00 1.49056 1.0 G 1 1.00 0.834871 1.0 G 1 1.00 0.351663 1.0 G 1 1.00 0.172176 1.0 H 1 1.00 1.36995 1.0 H 1 1.00 0.643813 1.0 H 1 1.00 0.294487 1.0 I 1 1.00 0.550756 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Nb 0 S 1 1.00 6.05099 1.0 S 1 1.00 3.16727 1.0 S 1 1.00 2.18077 1.0 S 1 1.00 1.10799 1.0 S 1 1.00 0.602242 1.0 S 1 1.00 0.202351 1.0 S 1 1.00 0.129511 1.0 S 1 1.00 0.0732349 1.0 P 1 1.00 6.52054 1.0 P 1 1.00 4.19379 1.0 P 1 1.00 1.80403 1.0 P 1 1.00 0.934291 1.0 P 1 1.00 0.356332 1.0 P 1 1.00 0.198501 1.0 P 1 1.00 0.0987904 1.0 D 1 1.00 3.76758 1.0 D 1 1.00 2.76193 1.0 D 1 1.00 1.23221 1.0 D 1 1.00 0.823521 1.0 D 1 1.00 0.269926 1.0 D 1 1.00 0.181032 1.0 F 1 1.00 2.6799 1.0 F 1 1.00 1.8911 1.0 F 1 1.00 0.69401 1.0 F 1 1.00 0.334922 1.0 F 1 1.00 0.1683 1.0 G 1 1.00 1.75989 1.0 G 1 1.00 0.930468 1.0 G 1 1.00 0.381974 1.0 G 1 1.00 0.216211 1.0 H 1 1.00 1.63999 1.0 H 1 1.00 0.832989 1.0 H 1 1.00 0.455243 1.0 I 1 1.00 0.830691 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Mo 0 S 1 1.00 6.44759 1.0 S 1 1.00 3.4828 1.0 S 1 1.00 2.2385 1.0 S 1 1.00 1.32947 1.0 S 1 1.00 0.639555 1.0 S 1 1.00 0.215886 1.0 S 1 1.00 0.164033 1.0 S 1 1.00 0.0697183 1.0 P 1 1.00 6.61117 1.0 P 1 1.00 4.64543 1.0 P 1 1.00 1.70075 1.0 P 1 1.00 1.26093 1.0 P 1 1.00 0.419826 1.0 P 1 1.00 0.241546 1.0 P 1 1.00 0.112272 1.0 D 1 1.00 4.39925 1.0 D 1 1.00 2.49531 1.0 D 1 1.00 1.51889 1.0 D 1 1.00 0.815331 1.0 D 1 1.00 0.345202 1.0 D 1 1.00 0.164251 1.0 F 1 1.00 3.36498 1.0 F 1 1.00 2.29578 1.0 F 1 1.00 0.967481 1.0 F 1 1.00 0.465046 1.0 F 1 1.00 0.262719 1.0 G 1 1.00 2.0533 1.0 G 1 1.00 1.06717 1.0 G 1 1.00 0.490105 1.0 G 1 1.00 0.262828 1.0 H 1 1.00 2.21358 1.0 H 1 1.00 1.18665 1.0 H 1 1.00 0.578071 1.0 I 1 1.00 1.15735 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Tc 0 S 1 1.00 7.59495 1.0 S 1 1.00 3.74838 1.0 S 1 1.00 2.23478 1.0 S 1 1.00 1.33238 1.0 S 1 1.00 0.656193 1.0 S 1 1.00 0.4238 1.0 S 1 1.00 0.183192 1.0 S 1 1.00 0.0726307 1.0 P 1 1.00 7.11227 1.0 P 1 1.00 4.7388 1.0 P 1 1.00 1.92842 1.0 P 1 1.00 1.43163 1.0 P 1 1.00 0.485153 1.0 P 1 1.00 0.253284 1.0 P 1 1.00 0.132616 1.0 D 1 1.00 4.027 1.0 D 1 1.00 2.603 1.0 D 1 1.00 1.72959 1.0 D 1 1.00 0.580013 1.0 D 1 1.00 0.445973 1.0 D 1 1.00 0.185014 1.0 F 1 1.00 4.08173 1.0 F 1 1.00 2.53343 1.0 F 1 1.00 1.14527 1.0 F 1 1.00 0.539718 1.0 F 1 1.00 0.288635 1.0 G 1 1.00 2.37938 1.0 G 1 1.00 1.35843 1.0 G 1 1.00 0.638989 1.0 G 1 1.00 0.332237 1.0 H 1 1.00 2.73544 1.0 H 1 1.00 1.60068 1.0 H 1 1.00 0.711286 1.0 I 1 1.00 1.44639 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ru 0 S 1 1.00 8.05487 1.0 S 1 1.00 4.0711 1.0 S 1 1.00 2.37099 1.0 S 1 1.00 1.38086 1.0 S 1 1.00 0.767401 1.0 S 1 1.00 0.419806 1.0 S 1 1.00 0.203212 1.0 S 1 1.00 0.115111 1.0 P 1 1.00 7.93555 1.0 P 1 1.00 4.15095 1.0 P 1 1.00 2.4729 1.0 P 1 1.00 1.59164 1.0 P 1 1.00 0.528437 1.0 P 1 1.00 0.245271 1.0 P 1 1.00 0.134903 1.0 D 1 1.00 4.19282 1.0 D 1 1.00 3.21567 1.0 D 1 1.00 1.81827 1.0 D 1 1.00 0.75682 1.0 D 1 1.00 0.426312 1.0 D 1 1.00 0.228567 1.0 F 1 1.00 3.85771 1.0 F 1 1.00 2.93803 1.0 F 1 1.00 1.20844 1.0 F 1 1.00 0.598851 1.0 F 1 1.00 0.279141 1.0 G 1 1.00 2.6845 1.0 G 1 1.00 1.50805 1.0 G 1 1.00 0.674352 1.0 G 1 1.00 0.347741 1.0 H 1 1.00 3.09365 1.0 H 1 1.00 1.9174 1.0 H 1 1.00 0.816472 1.0 I 1 1.00 1.71976 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rh 0 S 1 1.00 9.1269 1.0 S 1 1.00 4.35618 1.0 S 1 1.00 2.54575 1.0 S 1 1.00 1.48774 1.0 S 1 1.00 0.759886 1.0 S 1 1.00 0.40996 1.0 S 1 1.00 0.20373 1.0 S 1 1.00 0.115049 1.0 P 1 1.00 8.68339 1.0 P 1 1.00 4.56936 1.0 P 1 1.00 2.58178 1.0 P 1 1.00 1.77396 1.0 P 1 1.00 0.588331 1.0 P 1 1.00 0.242136 1.0 P 1 1.00 0.144066 1.0 D 1 1.00 4.39652 1.0 D 1 1.00 3.61519 1.0 D 1 1.00 1.81 1.0 D 1 1.00 0.861476 1.0 D 1 1.00 0.451024 1.0 D 1 1.00 0.218674 1.0 F 1 1.00 4.18765 1.0 F 1 1.00 3.19437 1.0 F 1 1.00 1.34074 1.0 F 1 1.00 0.661739 1.0 F 1 1.00 0.283266 1.0 G 1 1.00 3.00086 1.0 G 1 1.00 1.64609 1.0 G 1 1.00 0.660329 1.0 G 1 1.00 0.337144 1.0 H 1 1.00 3.34152 1.0 H 1 1.00 1.86649 1.0 H 1 1.00 0.936093 1.0 I 1 1.00 2.02086 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pd 0 S 1 1.00 9.37284 1.0 S 1 1.00 4.67606 1.0 S 1 1.00 2.75674 1.0 S 1 1.00 1.62522 1.0 S 1 1.00 0.761227 1.0 S 1 1.00 0.406258 1.0 S 1 1.00 0.203536 1.0 S 1 1.00 0.114753 1.0 P 1 1.00 9.27322 1.0 P 1 1.00 5.0044 1.0 P 1 1.00 2.70234 1.0 P 1 1.00 1.98885 1.0 P 1 1.00 0.660124 1.0 P 1 1.00 0.25992 1.0 P 1 1.00 0.153852 1.0 D 1 1.00 4.98511 1.0 D 1 1.00 4.00577 1.0 D 1 1.00 1.79518 1.0 D 1 1.00 1.06486 1.0 D 1 1.00 0.481897 1.0 D 1 1.00 0.250883 1.0 F 1 1.00 4.9149 1.0 F 1 1.00 3.59811 1.0 F 1 1.00 1.63115 1.0 F 1 1.00 0.78604 1.0 F 1 1.00 0.314349 1.0 G 1 1.00 3.32174 1.0 G 1 1.00 1.87892 1.0 G 1 1.00 0.736642 1.0 G 1 1.00 0.378583 1.0 H 1 1.00 3.7807 1.0 H 1 1.00 2.2065 1.0 H 1 1.00 1.07097 1.0 I 1 1.00 2.32136 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ag 0 S 1 1.00 10.2005 1.0 S 1 1.00 5.00088 1.0 S 1 1.00 2.85947 1.0 S 1 1.00 1.63503 1.0 S 1 1.00 0.769557 1.0 S 1 1.00 0.510852 1.0 S 1 1.00 0.178629 1.0 S 1 1.00 0.0871466 1.0 P 1 1.00 10.2698 1.0 P 1 1.00 5.4965 1.0 P 1 1.00 2.8298 1.0 P 1 1.00 2.02663 1.0 P 1 1.00 0.743008 1.0 P 1 1.00 0.322629 1.0 P 1 1.00 0.163836 1.0 D 1 1.00 5.3367 1.0 D 1 1.00 4.14177 1.0 D 1 1.00 2.01809 1.0 D 1 1.00 1.05291 1.0 D 1 1.00 0.543493 1.0 D 1 1.00 0.242013 1.0 F 1 1.00 6.20092 1.0 F 1 1.00 3.82347 1.0 F 1 1.00 1.96263 1.0 F 1 1.00 0.921664 1.0 F 1 1.00 0.383711 1.0 G 1 1.00 3.63796 1.0 G 1 1.00 2.15619 1.0 G 1 1.00 0.828906 1.0 G 1 1.00 0.467603 1.0 H 1 1.00 4.54402 1.0 H 1 1.00 2.81878 1.0 H 1 1.00 1.24265 1.0 I 1 1.00 2.6484 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cd 0 S 1 1.00 11.5586 1.0 S 1 1.00 5.12114 1.0 S 1 1.00 3.12518 1.0 S 1 1.00 1.90715 1.0 S 1 1.00 0.870248 1.0 S 1 1.00 0.560983 1.0 S 1 1.00 0.248854 1.0 S 1 1.00 0.0987154 1.0 P 1 1.00 11.1606 1.0 P 1 1.00 5.11105 1.0 P 1 1.00 3.2774 1.0 P 1 1.00 1.50617 1.0 P 1 1.00 0.776575 1.0 P 1 1.00 0.251889 1.0 P 1 1.00 0.113036 1.0 D 1 1.00 5.54234 1.0 D 1 1.00 3.83551 1.0 D 1 1.00 2.5725 1.0 D 1 1.00 0.922948 1.0 D 1 1.00 0.698433 1.0 D 1 1.00 0.291581 1.0 F 1 1.00 6.58688 1.0 F 1 1.00 4.29491 1.0 F 1 1.00 2.17892 1.0 F 1 1.00 1.02731 1.0 F 1 1.00 0.467481 1.0 G 1 1.00 3.97711 1.0 G 1 1.00 2.51611 1.0 G 1 1.00 0.964625 1.0 G 1 1.00 0.610403 1.0 H 1 1.00 5.28326 1.0 H 1 1.00 3.21743 1.0 H 1 1.00 1.43752 1.0 I 1 1.00 3.037 1.0 ! A. Hellweg, D. Rappoport, to be published. **** In 0 S 1 1.00 16.3552 1.0 S 1 1.00 9.95544 1.0 S 1 1.00 7.27114 1.0 S 1 1.00 4.39784 1.0 S 1 1.00 1.41522 1.0 S 1 1.00 0.784761 1.0 S 1 1.00 0.405731 1.0 S 1 1.00 0.0992123 1.0 S 1 1.00 0.0720609 1.0 P 1 1.00 9.21669 1.0 P 1 1.00 7.56237 1.0 P 1 1.00 5.10321 1.0 P 1 1.00 1.51768 1.0 P 1 1.00 1.12225 1.0 P 1 1.00 0.366203 1.0 P 1 1.00 0.183379 1.0 P 1 1.00 0.10337 1.0 D 1 1.00 15.7067 1.0 D 1 1.00 8.94596 1.0 D 1 1.00 3.9565 1.0 D 1 1.00 1.72322 1.0 D 1 1.00 0.870082 1.0 D 1 1.00 0.449511 1.0 D 1 1.00 0.196624 1.0 D 1 1.00 0.10972 1.0 F 1 1.00 9.79363 1.0 F 1 1.00 4.25042 1.0 F 1 1.00 1.75402 1.0 F 1 1.00 1.01012 1.0 F 1 1.00 0.403651 1.0 F 1 1.00 0.181784 1.0 G 1 1.00 4.76429 1.0 G 1 1.00 2.20161 1.0 G 1 1.00 0.902236 1.0 G 1 1.00 0.364671 1.0 H 1 1.00 3.20077 1.0 H 1 1.00 1.62852 1.0 H 1 1.00 0.669118 1.0 S 1 1.00 0.041803 1.0 P 1 1.00 0.0607276 1.0 D 1 1.00 0.0522821 1.0 F 1 1.00 0.0666275 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sn 0 S 1 1.00 17.5395 1.0 S 1 1.00 10.818 1.0 S 1 1.00 7.8847 1.0 S 1 1.00 4.68165 1.0 S 1 1.00 1.63716 1.0 S 1 1.00 0.924368 1.0 S 1 1.00 0.451178 1.0 S 1 1.00 0.139524 1.0 S 1 1.00 0.0960345 1.0 P 1 1.00 10.366 1.0 P 1 1.00 8.32932 1.0 P 1 1.00 5.13809 1.0 P 1 1.00 1.68163 1.0 P 1 1.00 1.26885 1.0 P 1 1.00 0.433273 1.0 P 1 1.00 0.233282 1.0 P 1 1.00 0.13921 1.0 D 1 1.00 16.7654 1.0 D 1 1.00 9.63471 1.0 D 1 1.00 4.20368 1.0 D 1 1.00 1.94048 1.0 D 1 1.00 0.926881 1.0 D 1 1.00 0.500001 1.0 D 1 1.00 0.250266 1.0 D 1 1.00 0.103303 1.0 F 1 1.00 10.7477 1.0 F 1 1.00 4.59035 1.0 F 1 1.00 1.96085 1.0 F 1 1.00 1.13827 1.0 F 1 1.00 0.477046 1.0 F 1 1.00 0.223027 1.0 G 1 1.00 5.39241 1.0 G 1 1.00 2.46013 1.0 G 1 1.00 1.0923 1.0 G 1 1.00 0.424308 1.0 H 1 1.00 3.58583 1.0 H 1 1.00 1.84542 1.0 H 1 1.00 0.769966 1.0 S 1 1.00 0.046567 1.0 P 1 1.00 0.0733707 1.0 D 1 1.00 0.0518297 1.0 F 1 1.00 0.0914623 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Sb 0 S 1 1.00 18.6898 1.0 S 1 1.00 11.6001 1.0 S 1 1.00 8.4239 1.0 S 1 1.00 4.9911 1.0 S 1 1.00 1.92575 1.0 S 1 1.00 0.993189 1.0 S 1 1.00 0.507633 1.0 S 1 1.00 0.183335 1.0 S 1 1.00 0.110888 1.0 P 1 1.00 10.4658 1.0 P 1 1.00 8.63357 1.0 P 1 1.00 5.80054 1.0 P 1 1.00 1.93841 1.0 P 1 1.00 1.38188 1.0 P 1 1.00 0.491884 1.0 P 1 1.00 0.278173 1.0 P 1 1.00 0.163928 1.0 D 1 1.00 17.6571 1.0 D 1 1.00 10.1486 1.0 D 1 1.00 4.5723 1.0 D 1 1.00 2.17558 1.0 D 1 1.00 1.0294 1.0 D 1 1.00 0.591528 1.0 D 1 1.00 0.291495 1.0 D 1 1.00 0.126498 1.0 F 1 1.00 11.2419 1.0 F 1 1.00 4.90008 1.0 F 1 1.00 2.16128 1.0 F 1 1.00 1.25856 1.0 F 1 1.00 0.549032 1.0 F 1 1.00 0.264454 1.0 G 1 1.00 5.82178 1.0 G 1 1.00 2.7557 1.0 G 1 1.00 1.24141 1.0 G 1 1.00 0.499956 1.0 H 1 1.00 4.2006 1.0 H 1 1.00 2.15382 1.0 H 1 1.00 0.88811 1.0 S 1 1.00 0.0486844 1.0 P 1 1.00 0.095224 1.0 D 1 1.00 0.0543811 1.0 F 1 1.00 0.111187 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Te 0 S 1 1.00 19.5695 1.0 S 1 1.00 12.2178 1.0 S 1 1.00 8.78938 1.0 S 1 1.00 5.24585 1.0 S 1 1.00 2.50029 1.0 S 1 1.00 1.10572 1.0 S 1 1.00 0.535108 1.0 S 1 1.00 0.222392 1.0 S 1 1.00 0.127307 1.0 P 1 1.00 11.4423 1.0 P 1 1.00 9.37137 1.0 P 1 1.00 5.73933 1.0 P 1 1.00 2.29774 1.0 P 1 1.00 1.45651 1.0 P 1 1.00 0.535616 1.0 P 1 1.00 0.358965 1.0 P 1 1.00 0.19608 1.0 D 1 1.00 19.738 1.0 D 1 1.00 10.6859 1.0 D 1 1.00 4.71851 1.0 D 1 1.00 2.70353 1.0 D 1 1.00 1.17369 1.0 D 1 1.00 0.613205 1.0 D 1 1.00 0.346479 1.0 D 1 1.00 0.144392 1.0 F 1 1.00 11.6969 1.0 F 1 1.00 5.43947 1.0 F 1 1.00 2.92138 1.0 F 1 1.00 1.54884 1.0 F 1 1.00 0.661474 1.0 F 1 1.00 0.301639 1.0 G 1 1.00 7.64542 1.0 G 1 1.00 3.7079 1.0 G 1 1.00 1.63669 1.0 G 1 1.00 0.585258 1.0 H 1 1.00 5.53584 1.0 H 1 1.00 3.10074 1.0 H 1 1.00 1.12162 1.0 S 1 1.00 0.0388764 1.0 P 1 1.00 0.0845482 1.0 D 1 1.00 0.056594 1.0 F 1 1.00 0.116267 1.0 ! A. Hellweg, D. Rappoport, to be published. **** I 0 S 1 1.00 19.8451 1.0 S 1 1.00 12.5176 1.0 S 1 1.00 9.24437 1.0 S 1 1.00 5.69143 1.0 S 1 1.00 2.86381 1.0 S 1 1.00 1.24767 1.0 S 1 1.00 0.602348 1.0 S 1 1.00 0.26316 1.0 S 1 1.00 0.146387 1.0 P 1 1.00 12.1058 1.0 P 1 1.00 9.73304 1.0 P 1 1.00 6.07905 1.0 P 1 1.00 2.67545 1.0 P 1 1.00 1.44754 1.0 P 1 1.00 0.617354 1.0 P 1 1.00 0.421918 1.0 P 1 1.00 0.223919 1.0 D 1 1.00 20.5193 1.0 D 1 1.00 11.0548 1.0 D 1 1.00 5.0153 1.0 D 1 1.00 3.10325 1.0 D 1 1.00 1.28861 1.0 D 1 1.00 0.69915 1.0 D 1 1.00 0.395482 1.0 D 1 1.00 0.169156 1.0 F 1 1.00 11.8496 1.0 F 1 1.00 5.48789 1.0 F 1 1.00 3.31488 1.0 F 1 1.00 1.5873 1.0 F 1 1.00 0.747271 1.0 F 1 1.00 0.326638 1.0 G 1 1.00 8.68295 1.0 G 1 1.00 4.2218 1.0 G 1 1.00 1.90107 1.0 G 1 1.00 0.677187 1.0 H 1 1.00 5.64769 1.0 H 1 1.00 3.36501 1.0 H 1 1.00 1.27087 1.0 S 1 1.00 0.0466578 1.0 P 1 1.00 0.0998622 1.0 D 1 1.00 0.0673777 1.0 F 1 1.00 0.13359 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Xe 0 S 1 1.00 19.9553 1.0 S 1 1.00 12.6743 1.0 S 1 1.00 9.41818 1.0 S 1 1.00 5.89636 1.0 S 1 1.00 2.99931 1.0 S 1 1.00 1.36976 1.0 S 1 1.00 0.708269 1.0 S 1 1.00 0.310676 1.0 S 1 1.00 0.164421 1.0 P 1 1.00 12.9991 1.0 P 1 1.00 10.1473 1.0 P 1 1.00 6.3543 1.0 P 1 1.00 3.14978 1.0 P 1 1.00 1.46629 1.0 P 1 1.00 0.722544 1.0 P 1 1.00 0.477627 1.0 P 1 1.00 0.246316 1.0 D 1 1.00 21.4329 1.0 D 1 1.00 11.6203 1.0 D 1 1.00 5.4377 1.0 D 1 1.00 3.50135 1.0 D 1 1.00 1.46853 1.0 D 1 1.00 0.769626 1.0 D 1 1.00 0.463909 1.0 D 1 1.00 0.193878 1.0 F 1 1.00 12.6442 1.0 F 1 1.00 5.28971 1.0 F 1 1.00 3.70712 1.0 F 1 1.00 1.50585 1.0 F 1 1.00 0.840364 1.0 F 1 1.00 0.353992 1.0 G 1 1.00 9.90913 1.0 G 1 1.00 4.73744 1.0 G 1 1.00 2.19707 1.0 G 1 1.00 0.765035 1.0 H 1 1.00 5.91526 1.0 H 1 1.00 3.49863 1.0 H 1 1.00 1.42564 1.0 S 1 1.00 0.079701 1.0 P 1 1.00 0.134392 1.0 D 1 1.00 0.103954 1.0 F 1 1.00 0.166854 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Cs 0 S 1 1.00 7.54964 1.0 S 1 1.00 3.56604 1.0 S 1 1.00 2.00297 1.0 S 1 1.00 1.07156 1.0 S 1 1.00 0.577604 1.0 S 1 1.00 0.360811 1.0 S 1 1.00 0.139103 1.0 S 1 1.00 0.0635174 1.0 S 1 1.00 0.0269394 1.0 P 1 1.00 4.38066 1.0 P 1 1.00 2.6158 1.0 P 1 1.00 1.68874 1.0 P 1 1.00 0.775708 1.0 P 1 1.00 0.413799 1.0 P 1 1.00 0.181666 1.0 P 1 1.00 0.0831212 1.0 P 1 1.00 0.0489405 1.0 D 1 1.00 2.84915 1.0 D 1 1.00 1.48699 1.0 D 1 1.00 0.730154 1.0 D 1 1.00 0.455136 1.0 D 1 1.00 0.200681 1.0 D 1 1.00 0.100253 1.0 F 1 1.00 2.2313 1.0 F 1 1.00 0.898324 1.0 F 1 1.00 0.514159 1.0 F 1 1.00 0.206696 1.0 G 1 1.00 0.870502 1.0 G 1 1.00 0.459673 1.0 S 1 1.00 0.0142999 1.0 P 1 1.00 0.0273522 1.0 D 1 1.00 0.0270072 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ba 0 S 1 1.00 5.6082 1.0 S 1 1.00 2.76457 1.0 S 1 1.00 1.90405 1.0 S 1 1.00 1.28671 1.0 S 1 1.00 0.434069 1.0 S 1 1.00 0.247741 1.0 S 1 1.00 0.148921 1.0 S 1 1.00 0.0878121 1.0 S 1 1.00 0.0409427 1.0 P 1 1.00 2.80114 1.0 P 1 1.00 2.01498 1.0 P 1 1.00 1.68561 1.0 P 1 1.00 0.85429 1.0 P 1 1.00 0.532627 1.0 P 1 1.00 0.225449 1.0 P 1 1.00 0.0711134 1.0 P 1 1.00 0.0385801 1.0 D 1 1.00 1.278 1.0 D 1 1.00 0.951229 1.0 D 1 1.00 0.74435 1.0 D 1 1.00 0.234899 1.0 D 1 1.00 0.155405 1.0 D 1 1.00 0.0624095 1.0 F 1 1.00 1.54151 1.0 F 1 1.00 1.314 1.0 F 1 1.00 0.643193 1.0 F 1 1.00 0.297251 1.0 G 1 1.00 0.970331 1.0 G 1 1.00 0.378449 1.0 ! A. Hellweg, D. Rappoport, to be published. **** La 0 S 1 1.00 4.75565 1.0 S 1 1.00 2.94398 1.0 S 1 1.00 1.7962 1.0 S 1 1.00 1.10387 1.0 S 1 1.00 0.434098 1.0 S 1 1.00 0.289197 1.0 S 1 1.00 0.0997481 1.0 S 1 1.00 0.0537339 1.0 P 1 1.00 8.19875 1.0 P 1 1.00 3.88634 1.0 P 1 1.00 2.13758 1.0 P 1 1.00 1.1431 1.0 P 1 1.00 0.639274 1.0 P 1 1.00 0.359361 1.0 P 1 1.00 0.209864 1.0 P 1 1.00 0.0804496 1.0 D 1 1.00 4.82754 1.0 D 1 1.00 1.99785 1.0 D 1 1.00 1.26155 1.0 D 1 1.00 0.6412 1.0 D 1 1.00 0.365426 1.0 D 1 1.00 0.169308 1.0 D 1 1.00 0.0746473 1.0 F 1 1.00 2.09896 1.0 F 1 1.00 0.927617 1.0 F 1 1.00 0.505033 1.0 F 1 1.00 0.281638 1.0 F 1 1.00 0.1261 1.0 G 1 1.00 0.793929 1.0 G 1 1.00 0.463632 1.0 G 1 1.00 0.257887 1.0 G 1 1.00 0.148439 1.0 H 1 1.00 0.828189 1.0 H 1 1.00 0.445076 1.0 H 1 1.00 0.246284 1.0 I 1 1.00 0.340702 1.0 S 1 1.00 0.0245357 1.0 P 1 1.00 0.0163009 1.0 D 1 1.00 0.00301544 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Hf 0 S 1 1.00 5.09283 1.0 S 1 1.00 3.00022 1.0 S 1 1.00 1.81953 1.0 S 1 1.00 1.22299 1.0 S 1 1.00 0.531012 1.0 S 1 1.00 0.30128 1.0 S 1 1.00 0.128077 1.0 S 1 1.00 0.0734613 1.0 P 1 1.00 8.72934 1.0 P 1 1.00 4.37514 1.0 P 1 1.00 2.59757 1.0 P 1 1.00 1.51223 1.0 P 1 1.00 0.790318 1.0 P 1 1.00 0.395545 1.0 P 1 1.00 0.205025 1.0 P 1 1.00 0.0882768 1.0 D 1 1.00 6.64791 1.0 D 1 1.00 3.82764 1.0 D 1 1.00 2.26729 1.0 D 1 1.00 1.00979 1.0 D 1 1.00 0.571513 1.0 D 1 1.00 0.241353 1.0 D 1 1.00 0.129807 1.0 F 1 1.00 3.90386 1.0 F 1 1.00 1.76835 1.0 F 1 1.00 0.822597 1.0 F 1 1.00 0.424844 1.0 F 1 1.00 0.203539 1.0 G 1 1.00 1.50195 1.0 G 1 1.00 0.874812 1.0 G 1 1.00 0.387827 1.0 G 1 1.00 0.174873 1.0 H 1 1.00 1.10724 1.0 H 1 1.00 0.54922 1.0 H 1 1.00 0.300153 1.0 I 1 1.00 0.535304 1.0 S 1 1.00 P 1 1.00 D 1 1.00 ! A. Hellweg, D. Rappoport, to be published. **** Ta 0 S 1 1.00 5.33535 1.0 S 1 1.00 3.16896 1.0 S 1 1.00 1.96602 1.0 S 1 1.00 1.34732 1.0 S 1 1.00 0.596228 1.0 S 1 1.00 0.335902 1.0 S 1 1.00 0.139227 1.0 S 1 1.00 0.0792097 1.0 P 1 1.00 9.50199 1.0 P 1 1.00 4.80583 1.0 P 1 1.00 2.89794 1.0 P 1 1.00 1.70144 1.0 P 1 1.00 0.876937 1.0 P 1 1.00 0.440178 1.0 P 1 1.00 0.234328 1.0 P 1 1.00 0.0950979 1.0 D 1 1.00 7.85394 1.0 D 1 1.00 4.49745 1.0 D 1 1.00 2.20392 1.0 D 1 1.00 1.05041 1.0 D 1 1.00 0.67999 1.0 D 1 1.00 0.211311 1.0 D 1 1.00 0.165047 1.0 F 1 1.00 5.04117 1.0 F 1 1.00 1.8032 1.0 F 1 1.00 0.885286 1.0 F 1 1.00 0.437534 1.0 F 1 1.00 0.199302 1.0 G 1 1.00 1.49733 1.0 G 1 1.00 0.816112 1.0 G 1 1.00 0.327628 1.0 G 1 1.00 0.188549 1.0 H 1 1.00 1.30828 1.0 H 1 1.00 0.659013 1.0 H 1 1.00 0.371808 1.0 I 1 1.00 0.716067 1.0 S 1 1.00 0.00215352 1.0 P 1 1.00 0.0779446 1.0 D 1 1.00 0.074532 1.0 ! A. Hellweg, D. Rappoport, to be published. **** W 0 S 1 1.00 5.45793 1.0 S 1 1.00 3.2875 1.0 S 1 1.00 2.10191 1.0 S 1 1.00 1.46637 1.0 S 1 1.00 0.648984 1.0 S 1 1.00 0.364638 1.0 S 1 1.00 0.152834 1.0 S 1 1.00 0.0868263 1.0 P 1 1.00 9.97583 1.0 P 1 1.00 5.08629 1.0 P 1 1.00 3.12768 1.0 P 1 1.00 1.84996 1.0 P 1 1.00 0.935605 1.0 P 1 1.00 0.473237 1.0 P 1 1.00 0.264433 1.0 P 1 1.00 0.109257 1.0 D 1 1.00 8.1315 1.0 D 1 1.00 4.16853 1.0 D 1 1.00 2.34394 1.0 D 1 1.00 1.2215 1.0 D 1 1.00 0.478767 1.0 D 1 1.00 0.337244 1.0 D 1 1.00 0.144821 1.0 F 1 1.00 5.20346 1.0 F 1 1.00 1.90384 1.0 F 1 1.00 0.979024 1.0 F 1 1.00 0.4635 1.0 F 1 1.00 0.285051 1.0 G 1 1.00 1.71888 1.0 G 1 1.00 0.974118 1.0 G 1 1.00 0.524238 1.0 G 1 1.00 0.230573 1.0 H 1 1.00 1.55132 1.0 H 1 1.00 0.822457 1.0 H 1 1.00 0.439308 1.0 I 1 1.00 0.940699 1.0 S 1 1.00 0.00507576 1.0 P 1 1.00 0.0755704 1.0 D 1 1.00 0.0131267 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Re 0 S 1 1.00 5.35691 1.0 S 1 1.00 3.31227 1.0 S 1 1.00 2.35834 1.0 S 1 1.00 1.54135 1.0 S 1 1.00 0.690232 1.0 S 1 1.00 0.410541 1.0 S 1 1.00 0.184576 1.0 S 1 1.00 0.0916953 1.0 P 1 1.00 9.71243 1.0 P 1 1.00 5.40675 1.0 P 1 1.00 3.28536 1.0 P 1 1.00 2.07376 1.0 P 1 1.00 0.987628 1.0 P 1 1.00 0.449233 1.0 P 1 1.00 0.237804 1.0 P 1 1.00 0.107244 1.0 D 1 1.00 8.35644 1.0 D 1 1.00 4.68975 1.0 D 1 1.00 2.40568 1.0 D 1 1.00 1.37043 1.0 D 1 1.00 0.511996 1.0 D 1 1.00 0.376961 1.0 D 1 1.00 0.163323 1.0 F 1 1.00 6.21584 1.0 F 1 1.00 1.95524 1.0 F 1 1.00 1.12156 1.0 F 1 1.00 0.483428 1.0 F 1 1.00 0.276451 1.0 G 1 1.00 1.84744 1.0 G 1 1.00 0.973613 1.0 G 1 1.00 0.528545 1.0 G 1 1.00 0.250155 1.0 H 1 1.00 2.13076 1.0 H 1 1.00 1.29897 1.0 H 1 1.00 0.560234 1.0 I 1 1.00 1.1212 1.0 S 1 1.00 0.00517805 1.0 P 1 1.00 0.0847404 1.0 D 1 1.00 0.0147114 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Os 0 S 1 1.00 5.79093 1.0 S 1 1.00 3.62131 1.0 S 1 1.00 2.62128 1.0 S 1 1.00 1.74123 1.0 S 1 1.00 0.77521 1.0 S 1 1.00 0.456255 1.0 S 1 1.00 0.204035 1.0 S 1 1.00 0.101011 1.0 P 1 1.00 11.3494 1.0 P 1 1.00 6.32462 1.0 P 1 1.00 3.78889 1.0 P 1 1.00 2.35988 1.0 P 1 1.00 1.12162 1.0 P 1 1.00 0.51357 1.0 P 1 1.00 0.273378 1.0 P 1 1.00 0.112678 1.0 D 1 1.00 8.53277 1.0 D 1 1.00 4.5211 1.0 D 1 1.00 2.66157 1.0 D 1 1.00 1.47411 1.0 D 1 1.00 0.58246 1.0 D 1 1.00 0.401321 1.0 D 1 1.00 0.175703 1.0 F 1 1.00 5.80044 1.0 F 1 1.00 2.11769 1.0 F 1 1.00 1.26065 1.0 F 1 1.00 0.520609 1.0 F 1 1.00 0.250352 1.0 G 1 1.00 1.9899 1.0 G 1 1.00 1.07815 1.0 G 1 1.00 0.533891 1.0 G 1 1.00 0.273708 1.0 H 1 1.00 2.39033 1.0 H 1 1.00 1.51543 1.0 H 1 1.00 0.638165 1.0 I 1 1.00 1.32981 1.0 S 1 1.00 0.0146184 1.0 P 1 1.00 0.0780535 1.0 D 1 1.00 0.0143491 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Ir 0 S 1 1.00 6.23964 1.0 S 1 1.00 3.95644 1.0 S 1 1.00 2.93695 1.0 S 1 1.00 1.99199 1.0 S 1 1.00 0.874257 1.0 S 1 1.00 0.506272 1.0 S 1 1.00 0.225474 1.0 S 1 1.00 0.111584 1.0 P 1 1.00 13.0647 1.0 P 1 1.00 7.26397 1.0 P 1 1.00 4.25258 1.0 P 1 1.00 2.59043 1.0 P 1 1.00 1.23533 1.0 P 1 1.00 0.565115 1.0 P 1 1.00 0.293907 1.0 P 1 1.00 0.123745 1.0 D 1 1.00 9.18512 1.0 D 1 1.00 4.69451 1.0 D 1 1.00 2.81547 1.0 D 1 1.00 1.60503 1.0 D 1 1.00 0.665577 1.0 D 1 1.00 0.41887 1.0 D 1 1.00 0.185828 1.0 F 1 1.00 6.03048 1.0 F 1 1.00 2.29011 1.0 F 1 1.00 1.43693 1.0 F 1 1.00 0.604913 1.0 F 1 1.00 0.244087 1.0 G 1 1.00 2.13679 1.0 G 1 1.00 1.23994 1.0 G 1 1.00 0.558586 1.0 G 1 1.00 0.299771 1.0 H 1 1.00 2.53586 1.0 H 1 1.00 1.68297 1.0 H 1 1.00 0.701858 1.0 I 1 1.00 1.53394 1.0 S 1 1.00 0.00508928 1.0 P 1 1.00 0.00511267 1.0 D 1 1.00 0.0050027 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pt 0 S 1 1.00 7.00131 1.0 S 1 1.00 4.47652 1.0 S 1 1.00 3.31791 1.0 S 1 1.00 2.23854 1.0 S 1 1.00 0.959516 1.0 S 1 1.00 0.550579 1.0 S 1 1.00 0.248153 1.0 S 1 1.00 0.124488 1.0 P 1 1.00 14.9311 1.0 P 1 1.00 8.21309 1.0 P 1 1.00 4.61029 1.0 P 1 1.00 2.70335 1.0 P 1 1.00 1.30487 1.0 P 1 1.00 0.612394 1.0 P 1 1.00 0.305587 1.0 P 1 1.00 0.129994 1.0 D 1 1.00 9.93082 1.0 D 1 1.00 4.81312 1.0 D 1 1.00 2.95708 1.0 D 1 1.00 1.82479 1.0 D 1 1.00 0.725915 1.0 D 1 1.00 0.450983 1.0 D 1 1.00 0.188133 1.0 F 1 1.00 6.14386 1.0 F 1 1.00 2.55569 1.0 F 1 1.00 1.58455 1.0 F 1 1.00 0.655373 1.0 F 1 1.00 0.223852 1.0 G 1 1.00 2.27808 1.0 G 1 1.00 1.37513 1.0 G 1 1.00 0.556303 1.0 G 1 1.00 0.291566 1.0 H 1 1.00 2.6715 1.0 H 1 1.00 1.83264 1.0 H 1 1.00 0.755603 1.0 I 1 1.00 1.72862 1.0 S 1 1.00 0.00520805 1.0 P 1 1.00 0.00605541 1.0 D 1 1.00 0.00503277 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Au 0 S 1 1.00 7.74842 1.0 S 1 1.00 4.95736 1.0 S 1 1.00 3.67619 1.0 S 1 1.00 2.4762 1.0 S 1 1.00 1.05675 1.0 S 1 1.00 0.602601 1.0 S 1 1.00 0.263852 1.0 S 1 1.00 0.129716 1.0 P 1 1.00 16.207 1.0 P 1 1.00 8.85715 1.0 P 1 1.00 4.90775 1.0 P 1 1.00 2.86032 1.0 P 1 1.00 1.40727 1.0 P 1 1.00 0.666306 1.0 P 1 1.00 0.336666 1.0 P 1 1.00 0.138734 1.0 D 1 1.00 10.8374 1.0 D 1 1.00 5.22064 1.0 D 1 1.00 3.07998 1.0 D 1 1.00 1.84412 1.0 D 1 1.00 0.80845 1.0 D 1 1.00 0.459133 1.0 D 1 1.00 0.194695 1.0 F 1 1.00 6.26709 1.0 F 1 1.00 2.60865 1.0 F 1 1.00 1.74504 1.0 F 1 1.00 0.705834 1.0 F 1 1.00 0.242612 1.0 G 1 1.00 2.4178 1.0 G 1 1.00 1.56461 1.0 G 1 1.00 0.622652 1.0 G 1 1.00 0.345726 1.0 H 1 1.00 2.76563 1.0 H 1 1.00 1.95168 1.0 H 1 1.00 0.844593 1.0 I 1 1.00 1.95486 1.0 S 1 1.00 0.00529791 1.0 P 1 1.00 0.0876336 1.0 D 1 1.00 0.0070318 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Hg 0 S 1 1.00 8.69252 1.0 S 1 1.00 4.87237 1.0 S 1 1.00 3.31399 1.0 S 1 1.00 2.16127 1.0 S 1 1.00 1.09994 1.0 S 1 1.00 0.586653 1.0 S 1 1.00 0.265833 1.0 S 1 1.00 0.120653 1.0 P 1 1.00 19.577 1.0 P 1 1.00 9.58874 1.0 P 1 1.00 5.09247 1.0 P 1 1.00 2.52749 1.0 P 1 1.00 1.64739 1.0 P 1 1.00 0.597578 1.0 P 1 1.00 0.235577 1.0 P 1 1.00 0.113623 1.0 D 1 1.00 9.93423 1.0 D 1 1.00 5.35046 1.0 D 1 1.00 3.30506 1.0 D 1 1.00 1.66135 1.0 D 1 1.00 0.888469 1.0 D 1 1.00 0.449063 1.0 D 1 1.00 0.234923 1.0 F 1 1.00 7.06102 1.0 F 1 1.00 2.62899 1.0 F 1 1.00 1.9787 1.0 F 1 1.00 0.74099 1.0 F 1 1.00 0.403491 1.0 G 1 1.00 2.55728 1.0 G 1 1.00 1.74838 1.0 G 1 1.00 0.714525 1.0 G 1 1.00 0.420942 1.0 H 1 1.00 3.12283 1.0 H 1 1.00 2.24566 1.0 H 1 1.00 0.971953 1.0 I 1 1.00 2.198 1.0 S 1 1.00 0.0046652 1.0 P 1 1.00 0.0137494 1.0 D 1 1.00 0.0805953 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Tl 0 S 1 1.00 13.9052 1.0 S 1 1.00 8.47507 1.0 S 1 1.00 6.22686 1.0 S 1 1.00 4.01192 1.0 S 1 1.00 1.83689 1.0 S 1 1.00 0.766973 1.0 S 1 1.00 0.401476 1.0 S 1 1.00 0.157032 1.0 S 1 1.00 0.0878877 1.0 P 1 1.00 7.25622 1.0 P 1 1.00 6.0872 1.0 P 1 1.00 4.3344 1.0 P 1 1.00 1.57735 1.0 P 1 1.00 1.11454 1.0 P 1 1.00 0.400787 1.0 P 1 1.00 0.206747 1.0 P 1 1.00 0.117131 1.0 D 1 1.00 11.8274 1.0 D 1 1.00 6.69707 1.0 D 1 1.00 3.44796 1.0 D 1 1.00 1.6133 1.0 D 1 1.00 0.80265 1.0 D 1 1.00 0.384627 1.0 D 1 1.00 0.185792 1.0 D 1 1.00 0.084462 1.0 F 1 1.00 5.79181 1.0 F 1 1.00 3.35596 1.0 F 1 1.00 1.48955 1.0 F 1 1.00 0.851169 1.0 F 1 1.00 0.421763 1.0 F 1 1.00 0.156843 1.0 G 1 1.00 0.386966 1.0 G 1 1.00 2.53804 1.0 G 1 1.00 1.7866 1.0 G 1 1.00 0.590954 1.0 H 1 1.00 2.39059 1.0 H 1 1.00 1.39699 1.0 H 1 1.00 0.637027 1.0 S 1 1.00 0.0284412 1.0 P 1 1.00 0.0400035 1.0 D 1 1.00 0.00115185 1.0 F 1 1.00 0.0772257 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Pb 0 S 1 1.00 13.9193 1.0 S 1 1.00 8.73679 1.0 S 1 1.00 6.59124 1.0 S 1 1.00 4.35141 1.0 S 1 1.00 1.74333 1.0 S 1 1.00 0.844714 1.0 S 1 1.00 0.458181 1.0 S 1 1.00 0.133601 1.0 S 1 1.00 0.090881 1.0 P 1 1.00 8.10552 1.0 P 1 1.00 6.08501 1.0 P 1 1.00 4.1706 1.0 P 1 1.00 1.8858 1.0 P 1 1.00 1.14433 1.0 P 1 1.00 0.417132 1.0 P 1 1.00 0.267088 1.0 P 1 1.00 0.153916 1.0 D 1 1.00 12.3784 1.0 D 1 1.00 6.75929 1.0 D 1 1.00 3.78408 1.0 D 1 1.00 1.71243 1.0 D 1 1.00 0.937932 1.0 D 1 1.00 0.438714 1.0 D 1 1.00 0.244434 1.0 D 1 1.00 0.0987823 1.0 F 1 1.00 5.78285 1.0 F 1 1.00 4.11358 1.0 F 1 1.00 1.69091 1.0 F 1 1.00 1.07313 1.0 F 1 1.00 0.448404 1.0 F 1 1.00 0.200853 1.0 G 1 1.00 0.433706 1.0 G 1 1.00 2.8756 1.0 G 1 1.00 2.06173 1.0 G 1 1.00 0.780446 1.0 H 1 1.00 2.77853 1.0 H 1 1.00 1.65345 1.0 H 1 1.00 0.711337 1.0 S 1 1.00 0.0104689 1.0 P 1 1.00 0.0697422 1.0 D 1 1.00 0.0157487 1.0 F 1 1.00 0.0855977 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Bi 0 S 1 1.00 15.2944 1.0 S 1 1.00 9.60903 1.0 S 1 1.00 7.14078 1.0 S 1 1.00 4.58409 1.0 S 1 1.00 1.93882 1.0 S 1 1.00 0.958845 1.0 S 1 1.00 0.499597 1.0 S 1 1.00 0.168622 1.0 S 1 1.00 0.114888 1.0 P 1 1.00 8.21647 1.0 P 1 1.00 6.53102 1.0 P 1 1.00 4.22917 1.0 P 1 1.00 2.33314 1.0 P 1 1.00 1.15819 1.0 P 1 1.00 0.454411 1.0 P 1 1.00 0.340986 1.0 P 1 1.00 0.184301 1.0 D 1 1.00 12.7771 1.0 D 1 1.00 7.00228 1.0 D 1 1.00 4.02855 1.0 D 1 1.00 1.89509 1.0 D 1 1.00 1.15093 1.0 D 1 1.00 0.49762 1.0 D 1 1.00 0.298095 1.0 D 1 1.00 0.124883 1.0 F 1 1.00 6.08844 1.0 F 1 1.00 4.47681 1.0 F 1 1.00 1.91502 1.0 F 1 1.00 1.21727 1.0 F 1 1.00 0.505217 1.0 F 1 1.00 0.248776 1.0 G 1 1.00 0.473609 1.0 G 1 1.00 3.27237 1.0 G 1 1.00 2.35905 1.0 G 1 1.00 0.987865 1.0 H 1 1.00 3.10928 1.0 H 1 1.00 1.85523 1.0 H 1 1.00 0.788285 1.0 S 1 1.00 0.0363037 1.0 P 1 1.00 0.0878092 1.0 D 1 1.00 0.0876933 1.0 F 1 1.00 0.106055 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Po 0 S 1 1.00 15.8209 1.0 S 1 1.00 10.0072 1.0 S 1 1.00 7.46491 1.0 S 1 1.00 4.85359 1.0 S 1 1.00 2.20077 1.0 S 1 1.00 1.04882 1.0 S 1 1.00 0.538192 1.0 S 1 1.00 0.19306 1.0 S 1 1.00 0.125436 1.0 P 1 1.00 8.38664 1.0 P 1 1.00 6.51654 1.0 P 1 1.00 4.35919 1.0 P 1 1.00 2.50775 1.0 P 1 1.00 1.28186 1.0 P 1 1.00 0.517783 1.0 P 1 1.00 0.396754 1.0 P 1 1.00 0.207896 1.0 D 1 1.00 12.9671 1.0 D 1 1.00 7.32036 1.0 D 1 1.00 4.39949 1.0 D 1 1.00 1.94417 1.0 D 1 1.00 1.19916 1.0 D 1 1.00 0.524026 1.0 D 1 1.00 0.324068 1.0 D 1 1.00 0.1334 1.0 F 1 1.00 6.09672 1.0 F 1 1.00 4.44962 1.0 F 1 1.00 2.09598 1.0 F 1 1.00 1.22258 1.0 F 1 1.00 0.550423 1.0 F 1 1.00 0.266551 1.0 G 1 1.00 0.496671 1.0 G 1 1.00 2.98753 1.0 G 1 1.00 1.99617 1.0 G 1 1.00 0.74016 1.0 H 1 1.00 3.22761 1.0 H 1 1.00 1.99459 1.0 H 1 1.00 0.860392 1.0 S 1 1.00 0.0363037 1.0 P 1 1.00 0.0820337 1.0 D 1 1.00 0.0523111 1.0 F 1 1.00 0.105423 1.0 ! A. Hellweg, D. Rappoport, to be published. **** At 0 S 1 1.00 16.5975 1.0 S 1 1.00 10.4792 1.0 S 1 1.00 7.80745 1.0 S 1 1.00 5.02638 1.0 S 1 1.00 2.42636 1.0 S 1 1.00 1.13928 1.0 S 1 1.00 0.596594 1.0 S 1 1.00 0.234125 1.0 S 1 1.00 0.138213 1.0 P 1 1.00 8.75796 1.0 P 1 1.00 6.82328 1.0 P 1 1.00 4.61412 1.0 P 1 1.00 2.68631 1.0 P 1 1.00 1.28426 1.0 P 1 1.00 0.598513 1.0 P 1 1.00 0.42929 1.0 P 1 1.00 0.23589 1.0 D 1 1.00 13.6931 1.0 D 1 1.00 7.60971 1.0 D 1 1.00 4.50997 1.0 D 1 1.00 2.25607 1.0 D 1 1.00 1.39276 1.0 D 1 1.00 0.585763 1.0 D 1 1.00 0.382746 1.0 D 1 1.00 0.153833 1.0 F 1 1.00 6.5359 1.0 F 1 1.00 4.47341 1.0 F 1 1.00 2.50391 1.0 F 1 1.00 1.26434 1.0 F 1 1.00 0.630058 1.0 F 1 1.00 0.307059 1.0 G 1 1.00 0.555538 1.0 G 1 1.00 3.15146 1.0 G 1 1.00 2.54517 1.0 G 1 1.00 0.901377 1.0 H 1 1.00 3.66777 1.0 H 1 1.00 2.18814 1.0 H 1 1.00 0.992127 1.0 S 1 1.00 0.0434871 1.0 P 1 1.00 0.0983939 1.0 D 1 1.00 0.0625465 1.0 F 1 1.00 0.125888 1.0 ! A. Hellweg, D. Rappoport, to be published. **** Rn 0 S 1 1.00 17.191 1.0 S 1 1.00 10.8818 1.0 S 1 1.00 8.20118 1.0 S 1 1.00 5.31868 1.0 S 1 1.00 2.69496 1.0 S 1 1.00 1.24523 1.0 S 1 1.00 0.655947 1.0 S 1 1.00 0.275733 1.0 S 1 1.00 0.155381 1.0 P 1 1.00 9.38475 1.0 P 1 1.00 6.72951 1.0 P 1 1.00 5.16872 1.0 P 1 1.00 2.82678 1.0 P 1 1.00 1.35475 1.0 P 1 1.00 0.652642 1.0 P 1 1.00 0.459551 1.0 P 1 1.00 0.263041 1.0 D 1 1.00 14.2388 1.0 D 1 1.00 7.90109 1.0 D 1 1.00 4.72396 1.0 D 1 1.00 2.52539 1.0 D 1 1.00 1.44725 1.0 D 1 1.00 0.642227 1.0 D 1 1.00 0.44689 1.0 D 1 1.00 0.17345 1.0 F 1 1.00 6.88057 1.0 F 1 1.00 4.64561 1.0 F 1 1.00 2.81168 1.0 F 1 1.00 1.32241 1.0 F 1 1.00 0.710226 1.0 F 1 1.00 0.350946 1.0 G 1 1.00 0.608027 1.0 G 1 1.00 3.45701 1.0 G 1 1.00 2.69059 1.0 G 1 1.00 0.961531 1.0 H 1 1.00 3.99778 1.0 H 1 1.00 2.36646 1.0 H 1 1.00 1.08234 1.0 S 1 1.00 0.0736514 1.0 P 1 1.00 0.129835 1.0 D 1 1.00 0.0968907 1.0 F 1 1.00 0.162731 1.0 ! A. Hellweg, D. Rappoport, to be published. **** libint-2.3.0-beta.3/lib/basis/def2-tzvppd.g94000066400000000000000000001750311303576675600204410ustar00rootroot00000000000000! Def2-TZVPPD EMSL Basis Set Exchange Library 2/01/15 6:42 ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: Dmitrij Rappoport and F. Furche, Property-optimized Gaussian basis sets for molecular response calculations, J. Chem. Phys. 133, 134105 (2010). ! **** H 0 S 3 1.00 34.061341000 0.60251978000E-02 5.1235746000 0.45021094000E-01 1.1646626000 0.20189726000 S 1 1.00 0.32723041000 1.0000000 S 1 1.00 0.10307241000 1.0000000 P 1 1.00 1.4070000000 1.0000000 P 1 1.00 0.38800000000 1.0000000 P 1 1.00 0.95774129632E-01 1.0000000 D 1 1.00 1.0570000000 1.0000000 **** He 0 S 3 1.00 98.078321616 0.75803064967E-02 14.764404247 0.54848620937E-01 3.3185831473 0.22074382186 S 1 1.00 0.87413869551 1.0000000 S 1 1.00 0.24459897208 1.0000000 P 1 1.00 3.0440000000 1.0000000 P 1 1.00 0.75800000000 1.0000000 P 1 1.00 0.19404104917 1.0000000 D 1 1.00 1.9650000000 1.0000000 **** Li 0 S 6 1.00 6269.2628010 0.20540968826E-03 940.31612431 0.15916554089E-02 214.22107528 0.82869829707E-02 60.759840184 0.33856374249E-01 19.915152032 0.11103225876 7.3171509797 0.27449383329 S 2 1.00 2.9724674216 0.23792456411 1.2639852314 0.30765411924 S 1 1.00 0.51427489953 1.0000000 S 1 1.00 0.77030885901E-01 1.0000000 S 1 1.00 0.28938896433E-01 1.0000000 P 1 1.00 0.40000000000 1.0000000 P 1 1.00 0.60000000000E-01 1.0000000 P 1 1.00 3.3270000000 1.0000000 P 1 1.00 0.20097234766E-01 1.0000000 D 1 1.00 0.13190000000 1.0000000 **** Be 0 S 6 1.00 4700.2365626 0.23584389316E-03 704.82845622 0.18243791019E-02 160.43110478 0.93966148224E-02 45.425347336 0.36908924159E-01 14.798334125 0.10897561281 5.3512452537 0.21694284551 S 2 1.00 2.1542044819 0.44695408857 0.93363744400 0.20866985771 S 1 1.00 0.18791432989 1.0000000 S 1 1.00 0.74648267947E-01 1.0000000 S 1 1.00 0.32650484598E-01 1.0000000 P 2 1.00 0.71695694366 -0.16877854032 0.19541932860 -0.51403419628 P 1 1.00 3.6316917145 1.0000000 P 1 1.00 0.60515465890E-01 1.0000000 P 1 1.00 0.27726324608E-01 1.0000000 D 1 1.00 0.18000000000 1.0000000 **** B 0 S 6 1.00 8564.8660687 0.22837198155E-03 1284.1516263 0.17682576447E-02 292.27871604 0.91407080516E-02 82.775469176 0.36342638989E-01 27.017939269 0.11063458441 9.8149619660 0.23367344321 S 2 1.00 3.9318559059 0.41818777978 1.6595599712 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203.93967606 0.90229744913E-01 76.323890369 0.26169037693 30.664124943 0.41857168155 12.505056732 0.23447830190 P 4 1.00 49.256229549 -0.21235539870E-01 7.7274891466 0.30470206668 3.5410493476 0.52888373107 1.6985585501 0.37272250955 P 1 1.00 0.76848071044 1.0000000 P 1 1.00 0.30050823260 1.0000000 P 1 1.00 0.98190639437E-01 1.0000000 D 5 1.00 135.33289305 0.99291144106E-02 39.860212744 0.66568843496E-01 14.446428359 0.22275768307 5.6432900356 0.40309224382 2.1668188623 0.41671667946 D 1 1.00 0.76514970569 1.0000000 D 1 1.00 0.42434653000 1.0000000 D 1 1.00 0.16331527000 1.0000000 D 1 1.00 0.67575334568E-01 1.0000000 F 1 1.00 0.43271941000 1.0000000 **** Se 0 S 8 1.00 531071.6669600 0.24108973168E-03 79603.0441170 0.18696431441E-02 18115.8442400 0.97271616536E-02 5127.8923194 0.39604793031E-01 1669.9130839 0.12948855136 600.57534527 0.30959437289 233.70021247 0.45115769216 92.672443932 0.24579189033 S 4 1.00 571.57513675 -0.26895707881E-01 177.63686375 -0.12670989353 29.517767052 0.57699001719 12.824399795 0.56369075408 S 2 1.00 19.848235841 -0.25132415534 3.4744018486 0.72905416980 S 1 1.00 1.5988910849 1.0000000 S 1 1.00 0.38333469387 1.0000000 S 1 1.00 0.14049742459 1.0000000 S 1 1.00 0.45053485505E-01 1.0000000 P 6 1.00 2815.3500566 0.25569026854E-02 666.92558298 0.20874026901E-01 214.34213188 0.98772096250E-01 80.246687942 0.28471821221 32.251081288 0.45003584934 13.106432562 0.24416091055 P 4 1.00 53.366108516 -0.21558456273E-01 8.1827777195 0.32662310638 3.6239945672 0.57740499319 1.6341591401 0.34301320826 P 1 1.00 0.58418320228 1.0000000 P 1 1.00 0.23966269279 1.0000000 P 1 1.00 0.88785134803E-01 1.0000000 P 1 1.00 0.26632920997E-01 1.0000000 D 5 1.00 151.82910279 0.93970276988E-02 44.839992523 0.64086503991E-01 16.328999510 0.21834238004 6.4305057612 0.40314789649 2.5048025169 0.41966491490 D 1 1.00 0.90271148434 1.0000000 D 1 1.00 0.47683613000 1.0000000 D 1 1.00 0.18535160000 1.0000000 D 1 1.00 0.64254758023E-01 1.0000000 F 1 1.00 0.48866905000 1.0000000 **** Br 0 S 8 1.00 565073.2525600 0.23660314690E-03 84701.7231790 0.18348332508E-02 19276.2719000 0.95465849860E-02 5456.4284576 0.38877142153E-01 1776.9503500 0.12718314231 639.19398276 0.30437662191 248.78823961 0.44490940497 98.678305494 0.24381643058 S 4 1.00 606.07824568 -0.26527158709E-01 188.45598484 -0.12484584809 31.497144506 0.56468683559 13.736008320 0.55555268564 S 2 1.00 21.203212766 -0.24940920493 3.7616420178 0.71213119743 S 1 1.00 1.7735933962 1.0000000 S 1 1.00 0.45197413664 1.0000000 S 1 1.00 0.16613377099 1.0000000 S 1 1.00 0.52769579657E-01 1.0000000 P 6 1.00 3019.6955723 0.24971049798E-02 715.35481126 0.20419267596E-01 229.98328751 0.96897148309E-01 86.167844615 0.28053901252 34.667870802 0.44606390473 14.113870307 0.24410073923 P 4 1.00 57.085653082 -0.21855950710E-01 8.8193845840 0.32707075320 3.9340302872 0.57855229520 1.7998830384 0.33570987698 P 1 1.00 0.66899410512 1.0000000 P 1 1.00 0.27136238231 1.0000000 P 1 1.00 0.10083790243 1.0000000 P 1 1.00 0.29005224647E-01 1.0000000 D 5 1.00 168.85370257 0.89663981988E-02 49.977949919 0.62062059316E-01 18.274913338 0.21474732384 7.2455694631 0.40335336746 2.8562315025 0.42208813080 D 1 1.00 1.0459621144 1.0000000 D 1 1.00 0.56865655000 1.0000000 D 1 1.00 0.22031490000 1.0000000 D 1 1.00 0.75865567476E-01 1.0000000 F 1 1.00 0.57083312000 1.0000000 **** Kr 0 S 8 1.00 600250.9757500 0.23740610399E-03 89976.6507810 0.18410240539E-02 20476.8142250 0.95795580699E-02 5796.1554078 0.39020650488E-01 1887.5913196 0.12772645628 679.11458519 0.30596521300 264.38244511 0.44857474437 104.88368574 0.24722957327 S 4 1.00 641.47370764 -0.26745279805E-01 199.57524820 -0.12571122567 33.545462954 0.56483736390 14.683955144 0.55972765539 S 2 1.00 22.603101860 -0.25298771800 4.0650682991 0.70992159965 S 1 1.00 1.9611027060 1.0000000 S 1 1.00 0.52465147979 1.0000000 S 1 1.00 0.19332399511 1.0000000 S 1 1.00 0.61730246979E-01 1.0000000 P 6 1.00 3232.9589614 0.24885607974E-02 765.96442694 0.20379007428E-01 246.33940810 0.96977188584E-01 92.365283041 0.28199960954 37.199509551 0.45116254358 15.172166534 0.24917131496 P 4 1.00 60.931321698 -0.22173603519E-01 9.4792600646 0.32838462778 4.2564686326 0.58124997120 1.9729313762 0.32863541783 P 1 1.00 0.76337108716 1.0000000 P 1 1.00 0.30943625526 1.0000000 P 1 1.00 0.11569704458 1.0000000 P 1 1.00 0.32364688085E-01 1.0000000 D 5 1.00 186.41760904 0.86120284601E-02 55.274124345 0.60394406304E-01 20.283219120 0.21181331869 8.0884536976 0.40366293413 3.2214033853 0.42402860686 D 1 1.00 1.1952170102 1.0000000 D 1 1.00 0.64800000000 1.0000000 D 1 1.00 0.25100000000 1.0000000 D 1 1.00 0.87900125404E-01 1.0000000 F 1 1.00 0.62800000000 1.0000000 **** libint-2.3.0-beta.3/lib/basis/sto-3g.g94000066400000000000000000001410051303576675600174020ustar00rootroot00000000000000! STO-3G EMSL Basis Set Exchange Library 12/2/14 1:44 PM ! Elements References ! -------- ---------- ! H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969). ! Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, ! J. Chem. Phys. 2769 (1970). ! K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart, ! Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980). ! Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian. ! Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983). + Gaussian ! **** H 0 S 3 1.00 3.42525091 0.15432897 0.62391373 0.53532814 0.16885540 0.44463454 **** He 0 S 3 1.00 6.36242139 0.15432897 1.15892300 0.53532814 0.31364979 0.44463454 **** Li 0 S 3 1.00 16.1195750 0.15432897 2.9362007 0.53532814 0.7946505 0.44463454 SP 3 1.00 0.6362897 -0.09996723 0.15591627 0.1478601 0.39951283 0.60768372 0.0480887 0.70011547 0.39195739 **** Be 0 S 3 1.00 30.1678710 0.15432897 5.4951153 0.53532814 1.4871927 0.44463454 SP 3 1.00 1.3148331 -0.09996723 0.15591627 0.3055389 0.39951283 0.60768372 0.0993707 0.70011547 0.39195739 **** B 0 S 3 1.00 48.7911130 0.15432897 8.8873622 0.53532814 2.4052670 0.44463454 SP 3 1.00 2.2369561 -0.09996723 0.15591627 0.5198205 0.39951283 0.60768372 0.1690618 0.70011547 0.39195739 **** C 0 S 3 1.00 71.6168370 0.15432897 13.0450960 0.53532814 3.5305122 0.44463454 SP 3 1.00 2.9412494 -0.09996723 0.15591627 0.6834831 0.39951283 0.60768372 0.2222899 0.70011547 0.39195739 **** N 0 S 3 1.00 99.1061690 0.15432897 18.0523120 0.53532814 4.8856602 0.44463454 SP 3 1.00 3.7804559 -0.09996723 0.15591627 0.8784966 0.39951283 0.60768372 0.2857144 0.70011547 0.39195739 **** O 0 S 3 1.00 130.7093200 0.15432897 23.8088610 0.53532814 6.4436083 0.44463454 SP 3 1.00 5.0331513 -0.09996723 0.15591627 1.1695961 0.39951283 0.60768372 0.3803890 0.70011547 0.39195739 **** F 0 S 3 1.00 166.6791300 0.15432897 30.3608120 0.53532814 8.2168207 0.44463454 SP 3 1.00 6.4648032 -0.09996723 0.15591627 1.5022812 0.39951283 0.60768372 0.4885885 0.70011547 0.39195739 **** Ne 0 S 3 1.00 207.0156100 0.15432897 37.7081510 0.53532814 10.2052970 0.44463454 SP 3 1.00 8.2463151 -0.09996723 0.15591627 1.9162662 0.39951283 0.60768372 0.6232293 0.70011547 0.39195739 **** Na 0 S 3 1.00 250.7724300 0.1543289673 45.6785110 0.5353281423 12.3623880 0.4446345422 SP 3 1.00 12.0401930 -0.09996722919 0.1559162750 2.7978819 0.39951282610 0.6076837186 0.9099580 0.70011546890 0.3919573931 SP 3 1.00 1.4787406 -0.2196203690 0.01058760429 0.4125649 0.2255954336 0.59516700530 0.1614751 0.9003984260 0.46200101200 **** Mg 0 S 3 1.00 299.2374000 0.1543289673 54.5064700 0.5353281423 14.7515800 0.4446345422 SP 3 1.00 15.1218200 -0.09996722919 0.1559162750 3.5139870 0.39951282610 0.6076837186 1.1428570 0.70011546890 0.3919573931 SP 3 1.00 1.3954480 -0.2196203690 0.01058760429 0.3893260 0.2255954336 0.59516700530 0.1523800 0.9003984260 0.46200101200 **** Al 0 S 3 1.00 351.4214767 0.1543289673 64.01186067 0.5353281423 17.32410761 0.4446345422 SP 3 1.00 18.89939621 -0.09996722919 0.1559162750 4.391813233 0.39951282610 0.6076837186 1.428353970 0.70011546890 0.3919573931 SP 3 1.00 1.3954482930 -0.2196203690 0.01058760429 0.3893265318 0.2255954336 0.59516700530 0.1523797659 0.9003984260 0.46200101200 **** Si 0 S 3 1.00 407.7975514 0.1543289673 74.28083305 0.5353281423 20.10329229 0.4446345422 SP 3 1.00 23.19365606 -0.09996722919 0.1559162750 5.389706871 0.39951282610 0.6076837186 1.752899952 0.70011546890 0.3919573931 SP 3 1.00 1.4787406220 -0.2196203690 0.01058760429 0.4125648801 0.2255954336 0.59516700530 0.1614750979 0.9003984260 0.46200101200 **** P 0 S 3 1.00 468.3656378 0.1543289673 85.31338559 0.5353281423 23.08913156 0.4446345422 SP 3 1.00 28.03263958 -0.09996722919 0.1559162750 6.514182577 0.39951282610 0.6076837186 2.118614352 0.70011546890 0.3919573931 SP 3 1.00 1.7431032310 -0.2196203690 0.01058760429 0.4863213771 0.2255954336 0.59516700530 0.1903428909 0.9003984260 0.46200101200 **** S 0 S 3 1.00 533.1257359 0.1543289673 97.10951830 0.5353281423 26.28162542 0.4446345422 SP 3 1.00 33.32975173 -0.09996722919 0.1559162750 7.745117521 0.39951282610 0.6076837186 2.518952599 0.70011546890 0.3919573931 SP 3 1.00 2.0291942740 -0.2196203690 0.01058760429 0.5661400518 0.2255954336 0.59516700530 0.2215833792 0.9003984260 0.46200101200 **** Cl 0 S 3 1.00 601.3456136 0.1543289673 109.5358542 0.5353281423 29.64467686 0.4446345422 SP 3 1.00 38.96041889 -0.09996722919 0.1559162750 9.053563477 0.39951282610 0.6076837186 2.944499834 0.70011546890 0.3919573931 SP 3 1.00 2.1293864950 -0.2196203690 0.01058760429 0.5940934274 0.2255954336 0.59516700530 0.2325241410 0.9003984260 0.46200101200 **** Ar 0 S 3 1.00 674.4465184 0.1543289673 122.8512753 0.5353281423 33.24834945 0.4446345422 SP 3 1.00 45.16424392 -0.09996722919 0.1559162750 10.49519900 0.39951282610 0.6076837186 3.413364448 0.70011546890 0.3919573931 SP 3 1.00 2.6213665180 -0.2196203690 0.01058760429 0.7313546050 0.2255954336 0.59516700530 0.2862472356 0.9003984260 0.46200101200 **** K 0 S 3 1.00 771.5103681 0.1543289673 140.5315766 0.5353281423 38.03332899 0.4446345422 SP 3 1.00 52.40203979 -0.0999672292 0.1559162750 12.17710710 0.3995128261 0.6076837186 3.960373165 0.7001154689 0.3919573931 SP 3 1.00 3.651583985 -0.2196203690 0.0105876043 1.018782663 0.2255954336 0.5951670053 0.3987446295 0.9003984260 0.4620010120 SP 3 1.00 0.5039822505 -0.3088441215 -0.1215468600 0.1860011465 0.0196064117 0.5715227604 0.08214006743 1.1310344420 0.5498949471 **** Ca 0 S 3 1.00 854.0324951 0.1543289673 155.5630851 0.5353281423 42.10144179 0.4446345422 SP 3 1.00 59.56029944 -0.0999672292 0.1559162750 13.84053270 0.3995128261 0.6076837186 4.501370797 0.7001154689 0.3919573931 SP 3 1.00 4.374706256 -0.2196203690 0.0105876043 1.220531941 0.2255954336 0.5951670053 0.477707930 0.9003984260 0.4620010120 SP 3 1.00 0.4558489757 -0.3088441215 -0.1215468600 0.1682369410 0.0196064117 0.5715227604 0.0742952070 1.1310344420 0.5498949471 **** Sc 0 S 3 1.00 941.6624250 0.1543289673 171.5249862 0.5353281423 46.42135516 0.4446345422 SP 3 1.00 67.17668771 -0.0999672292 0.1559162750 15.61041754 0.3995128261 0.6076837186 5.076992278 0.7001154689 0.3919573931 SP 3 1.00 4.698159231 -0.2277635023 0.0049515112 1.433088313 0.2175436044 0.5777664691 0.552930024 0.9166769611 0.4846460366 SP 3 1.00 0.6309328384 -0.3088441215 -0.1215468600 0.2328538976 0.0196064117 0.5715227604 0.1028307363 1.1310344420 0.5498949471 D 3 1.00 0.5517000679 0.2197679508 0.1682861055 0.6555473627 0.0649300112 0.2865732590 **** Ti 0 S 3 1.00 1033.5712450 0.1543289673 188.2662926 0.5353281423 50.95220601 0.4446345422 SP 3 1.00 75.25120460 -0.0999672292 0.1559162750 17.48676162 0.3995128261 0.6076837186 5.687237606 0.7001154689 0.3919573931 SP 3 1.00 5.395535474 -0.2277635023 0.0049515112 1.645810296 0.2175436044 0.5777664691 0.635004777 0.9166769611 0.4846460366 SP 3 1.00 0.7122640246 -0.3088441215 -0.1215468600 0.2628702203 0.0196064117 0.5715227604 0.1160862609 1.1310344420 0.5498949471 D 3 1.00 1.645981194 0.2197679508 0.502076728 0.6555473627 0.193716810 0.2865732590 **** V 0 S 3 1.00 1130.7625170 0.1543289673 205.9698041 0.5353281423 55.74346711 0.4446345422 SP 3 1.00 83.78385011 -0.0999672292 0.1559162750 19.46956493 0.3995128261 0.6076837186 6.332106784 0.7001154689 0.3919573931 SP 3 1.00 6.141151276 -0.2277635023 0.0049515112 1.873246881 0.2175436044 0.5777664691 0.7227568825 0.9166769611 0.4846460366 SP 3 1.00 0.7122640246 -0.3088441215 -0.1215468600 0.2628702203 0.0196064117 0.5715227604 0.1160862609 1.1310344420 0.5498949471 D 3 1.00 2.964817927 0.2197679508 0.9043639676 0.6555473627 0.3489317337 0.2865732590 **** Cr 0 S 3 1.00 1232.3204500 0.1543289673 224.4687082 0.5353281423 60.74999251 0.4446345422 SP 3 1.00 92.77462423 -0.0999672292 0.1559162750 21.55882749 0.3995128261 0.6076837186 7.011599810 0.7001154689 0.3919573931 SP 3 1.00 6.899488096 -0.2277635023 0.0049515112 2.104563782 0.2175436044 0.5777664691 0.8120061343 0.9166769611 0.4846460366 SP 3 1.00 0.7547780537 -0.3088441215 -0.1215468600 0.2785605708 0.0196064117 0.5715227604 0.1230152851 1.1310344420 0.5498949471 D 3 1.00 4.241479241 0.2197679508 1.293786360 0.6555473627 0.4991829993 0.2865732590 **** Mn 0 S 3 1.00 1337.1532660 0.1543289673 243.5641365 0.5353281423 65.91796062 0.4446345422 SP 3 1.00 102.0220021 -0.0999672292 0.1559162750 23.70771923 0.3995128261 0.6076837186 7.710486098 0.7001154689 0.3919573931 SP 3 1.00 7.701960922 -0.2277635023 0.0049515112 2.349343572 0.2175436044 0.5777664691 0.906449787 0.9166769611 0.4846460366 SP 3 1.00 0.670982286 -0.3088441215 -0.1215468600 0.247634663 0.0196064117 0.5715227604 0.109358078 1.1310344420 0.5498949471 D 3 1.00 5.426950461 0.2197679508 1.655392868 0.6555473627 0.638702032 0.2865732590 **** Fe 0 S 3 1.00 1447.4004110 0.1543289673 263.6457916 0.5353281423 71.35284019 0.4446345422 SP 3 1.00 111.9194891 -0.0999672292 0.1559162750 26.00768236 0.3995128261 0.6076837186 8.458505490 0.7001154689 0.3919573931 SP 3 1.00 8.548569754 -0.2277635023 0.0049515112 2.607586250 0.2175436044 0.5777664691 1.006087840 0.9166769611 0.4846460366 SP 3 1.00 0.5921156814 -0.3088441215 -0.1215468600 0.2185279254 0.0196064117 0.5715227604 0.0965042359 1.1310344420 0.5498949471 D 3 1.00 6.411803475 0.2197679508 1.955804428 0.6555473627 0.754610151 0.2865732590 **** Co 0 S 3 1.00 1557.2987040 0.1543289673 283.6639029 0.5353281423 76.77052234 0.4446345422 SP 3 1.00 121.8344741 -0.0999672292 0.1559162750 28.31171164 0.3995128261 0.6076837186 9.207847321 0.7001154689 0.3919573931 SP 3 1.00 9.480851678 -0.2277635023 0.0049515112 2.891961952 0.2175436044 0.5777664691 1.115808827 0.9166769611 0.4846460366 SP 3 1.00 0.5921156814 -0.3088441215 -0.1215468600 0.2185279254 0.0196064117 0.5715227604 0.0965042359 1.1310344420 0.5498949471 D 3 1.00 7.664527389 0.2197679508 2.337925151 0.6555473627 0.902044205 0.2865732590 **** Ni 0 S 3 1.00 1679.7710280 0.1543289673 305.9723896 0.5353281423 82.80806943 0.4446345422 SP 3 1.00 132.8588899 -0.0999672292 0.1559162750 30.87354878 0.3995128261 0.6076837186 10.04103627 0.7001154689 0.3919573931 SP 3 1.00 10.33074335 -0.2277635023 0.0049515112 3.151206003 0.2175436044 0.5777664691 1.215833241 0.9166769611 0.4846460366 SP 3 1.00 0.6309328384 -0.3088441215 -0.1215468600 0.2328538976 0.0196064117 0.5715227604 0.1028307363 1.1310344420 0.5498949471 D 3 1.00 8.627722755 0.2197679508 2.631730438 0.6555473627 1.015403419 0.2865732590 **** Cu 0 S 3 1.00 1801.8067300 0.1543289673 328.2013450 0.5353281423 88.82409228 0.4446345422 SP 3 1.00 144.1212184 -0.0999672292 0.1559162750 33.49067173 0.3995128261 0.6076837186 10.89220588 0.7001154689 0.3919573931 SP 3 1.00 11.30775402 -0.2277635023 0.0049515112 3.449225397 0.2175436044 0.5777664691 1.330818388 0.9166769611 0.4846460366 SP 3 1.00 0.6309328384 -0.3088441215 -0.1215468600 0.2328538976 0.0196064117 0.5715227604 0.1028307363 1.1310344420 0.5498949471 D 3 1.00 9.647911930 0.2197679508 2.942920654 0.6555473627 1.135470278 0.2865732590 **** Zn 0 S 3 1.00 1929.4323010 0.1543289673 351.4485021 0.5353281423 95.11568021 0.4446345422 SP 3 1.00 155.8416755 -0.0999672292 0.1559162750 36.21425391 0.3995128261 0.6076837186 11.77799934 0.7001154689 0.3919573931 SP 3 1.00 12.28152744 -0.2277635023 0.0049515112 3.746257327 0.2175436044 0.5777664691 1.445422541 0.9166769611 0.4846460366 SP 3 1.00 0.8897138854 -0.3088441215 -0.1215468600 0.3283603790 0.0196064117 0.5715227604 0.1450074055 1.1310344420 0.5498949471 D 3 1.00 10.94737077 0.2197679508 3.339297018 0.6555473627 1.288404602 0.2865732590 **** Ga 0 S 3 1.00 2061.4245320 0.1543289673 375.4910517 0.5353281423 101.6225324 0.4446345422 SP 3 1.00 167.7618680 -0.0999672292 0.1559162750 38.98425028 0.3995128261 0.6076837186 12.67888813 0.7001154689 0.3919573931 SP 3 1.00 12.61505520 -0.2277635023 0.0049515112 3.847993927 0.2175436044 0.5777664691 1.484675684 0.9166769611 0.4846460366 SP 3 1.00 0.7985243736 -0.3088441215 -0.1215468600 0.2947057141 0.0196064117 0.5715227604 0.1301451506 1.1310344420 0.5498949471 D 3 1.00 12.61505520 0.2197679508 3.847993927 0.6555473627 1.484675684 0.2865732590 **** Ge 0 S 3 1.00 2196.3842290 0.1543289673 400.0741292 0.5353281423 108.2756726 0.4446345422 SP 3 1.00 180.3890380 -0.0999672292 0.1559162750 41.91853304 0.3995128261 0.6076837186 13.63320795 0.7001154689 0.3919573931 SP 3 1.00 14.19665619 -0.2277635023 0.0049515112 4.330432640 0.2175436044 0.5777664691 1.670815538 0.9166769611 0.4846460366 SP 3 1.00 0.9858325600 -0.3088441215 -0.1215468600 0.3638342150 0.0196064117 0.5715227604 0.1606730254 1.1310344420 0.5498949471 D 3 1.00 14.19665619 0.2197679508 4.330432640 0.6555473627 1.670815538 0.2865732590 **** As 0 S 3 1.00 2337.0656730 0.1543289673 425.6994298 0.5353281423 115.2108790 0.4446345422 SP 3 1.00 193.1970535 -0.0999672292 0.1559162750 44.89484040 0.3995128261 0.6076837186 14.60119548 0.7001154689 0.3919573931 SP 3 1.00 15.87163584 -0.2277635023 0.0049515112 4.841354819 0.2175436044 0.5777664691 1.867945198 0.9166769611 0.4846460366 SP 3 1.00 1.1076814640 -0.3088441215 -0.1215468600 0.4088041239 0.0196064117 0.5715227604 0.1805322114 1.1310344420 0.5498949471 D 3 1.00 15.87163584 0.2197679508 4.841354819 0.6555473627 1.867945198 0.2865732590 **** Se 0 S 3 1.00 2480.6268140 0.1543289673 451.8492708 0.5353281423 122.2880464 0.4446345422 SP 3 1.00 206.1578780 -0.0999672292 0.1559162750 47.90665727 0.3995128261 0.6076837186 15.58073180 0.7001154689 0.3919573931 SP 3 1.00 17.63999414 -0.2277635023 0.0049515112 5.380760465 0.2175436044 0.5777664691 2.076064666 0.9166769611 0.4846460366 SP 3 1.00 1.2146442970 -0.3088441215 -0.1215468600 0.4482801363 0.0196064117 0.5715227604 0.1979652346 1.1310344420 0.5498949471 D 3 1.00 17.63999414 0.2197679508 5.380760465 0.6555473627 2.076064666 0.2865732590 **** Br 0 S 3 1.00 2629.9974710 0.1543289673 479.0573224 0.5353281423 129.6516070 0.4446345422 SP 3 1.00 219.8350255 -0.0999672292 0.1559162750 51.08493222 0.3995128261 0.6076837186 16.61440546 0.7001154689 0.3919573931 SP 3 1.00 19.50173109 -0.2277635023 0.0049515112 5.948649577 0.2175436044 0.5777664691 2.295173940 0.9166769611 0.4846460366 SP 3 1.00 1.3960374880 -0.3088441215 -0.1215468600 0.5152256318 0.0196064117 0.5715227604 0.2275290713 1.1310344420 0.5498949471 D 3 1.00 19.50173109 0.2197679508 5.948649577 0.6555473627 2.295173940 0.2865732590 **** Kr 0 S 3 1.00 2782.1600550 0.1543289673 506.7739270 0.5353281423 137.1528019 0.4446345422 SP 3 1.00 233.9514118 -0.0999672292 0.1559162750 54.36527681 0.3995128261 0.6076837186 17.68127533 0.7001154689 0.3919573931 SP 3 1.00 21.45684671 -0.2277635023 0.0049515112 6.545022156 0.2175436044 0.5777664691 2.525273021 0.9166769611 0.4846460366 SP 3 1.00 1.5900493360 -0.3088441215 -0.1215468600 0.5868282053 0.0196064117 0.5715227604 0.2591495227 1.1310344420 0.5498949471 D 3 1.00 21.45684671 0.2197679508 6.545022156 0.6555473627 2.525273021 0.2865732590 **** Rb 0 S 3 1.00 2938.6015290 0.1543289673 535.2699370 0.5353281423 144.8649340 0.4446345422 SP 3 1.00 248.5070370 -0.0999672292 0.1559162750 57.7476910 0.3995128261 0.6076837186 18.7813410 0.7001154689 0.3919573931 SP 3 1.00 23.50534097 -0.2277635023 0.0049515111 7.169878201 0.2175436044 0.5777664691 2.766361909 0.9166769611 0.4846460366 SP 3 1.00 2.247796820 -0.3088441215 -0.1215468600 0.829578393 0.0196064117 0.5715227604 0.366350565 1.1310344420 0.5498949471 SP 3 1.00 0.4869939919 -0.3842642607 -0.3481691526 0.2622161565 -0.1972567438 0.6290323690 0.1158254875 1.3754955120 0.6662832743 D 3 1.00 23.50534097 0.2197679508 7.169878201 0.6555473627 2.766361909 0.2865732590 **** Sr 0 S 3 1.00 3100.9839510 0.1543289673 564.8480978 0.5353281423 152.8699389 0.4446345422 SP 3 1.00 263.5019007 -0.0999672292 0.1559162750 61.23217493 0.3995128261 0.6076837186 19.91460372 0.7001154689 0.3919573931 SP 3 1.00 25.57886692 -0.2277635023 0.0049515111 7.802369707 0.2175436044 0.5777664691 3.010396794 0.9166769611 0.4846460366 SP 3 1.00 2.461032403 -0.3088441215 -0.1215468600 0.908275734 0.0196064117 0.5715227604 0.401104140 1.1310344420 0.5498949471 SP 3 1.00 0.4370804803 -0.3842642607 -0.3481691526 0.2353408164 -0.1972567438 0.6290323690 0.1039541771 1.3754955120 0.6662832743 D 3 1.00 25.57886692 0.2197679508 7.802369707 0.6555473627 3.010396794 0.2865732590 **** Y 0 S 3 1.00 3266.0268690 0.1543289673 594.9108710 0.5353281423 161.0060990 0.4446345422 SP 3 1.00 277.9377240 -0.0999672292 0.1559162750 64.5867500 0.3995128261 0.6076837186 21.0056160 0.7001154689 0.3919573931 SP 3 1.00 30.6713260 -0.2277635023 0.0049515111 8.5572220 0.2175436044 0.5777664691 3.3492390 0.9166769611 0.4846460366 SP 3 1.00 2.6676880 -0.3306100626 -0.1283927634 0.9845440 0.0576109533 0.5852047641 0.4347850 1.1557874500 0.5439442040 SP 3 1.00 0.2074240 -0.3842642607 -0.3481691526 0.1116850 -0.1972567438 0.6290323690 0.0493330 1.3754955120 0.6662832743 D 3 1.00 5.6600430 0.2197679508 1.7747150 0.6555473627 0.6912950 0.2865732590 D 3 1.00 2.1282120 0.1250662138 0.9625940 0.6686785577 0.4728610 0.3052468245 **** Zr 0 S 3 1.00 3435.3486770 0.1543289673 625.7530498 0.5353281423 169.3531958 0.4446345422 SP 3 1.00 293.7830292 -0.0999672292 0.1559162750 68.26885797 0.3995128261 0.6076837186 22.20315144 0.7001154689 0.3919573931 SP 3 1.00 30.73293103 -0.2277635023 0.0049515111 9.374523538 0.2175436044 0.5777664691 3.616982618 0.9166769611 0.4846460366 SP 3 1.00 2.827607815 -0.3306100626 -0.1283927634 1.101055827 0.0576109533 0.5852047641 0.4846874856 1.1557874500 0.5439442040 SP 3 1.00 0.8878301887 -0.3842642607 -0.3481691526 0.3457164736 -0.1972567438 0.6290323690 0.1521852428 1.3754955120 0.6662832743 D 3 1.00 30.73293103 0.2197679508 9.374523538 0.6555473627 3.616982618 0.2865732590 D 3 1.00 0.4869939919 0.1250662138 0.2622161565 0.6686785577 0.1158254875 0.3052468245 **** Nb 0 S 3 1.00 3610.7428640 0.1543289673 657.7013201 0.5353281423 177.9996445 0.4446345422 SP 3 1.00 310.0675728 -0.0999672292 0.1559162750 72.05303569 0.3995128261 0.6076837186 23.43388348 0.7001154689 0.3919573931 SP 3 1.00 33.01997858 -0.2277635023 0.0049515111 10.07214594 0.2175436044 0.5777664691 3.886147028 0.9166769611 0.4846460366 SP 3 1.00 3.144798430 -0.3306100626 -0.1283927634 1.224568208 0.0576109533 0.5852047641 0.5390579399 1.1557874500 0.5439442040 SP 3 1.00 0.4869939919 -0.3842642607 -0.3481691526 0.2622161565 -0.1972567438 0.6290323690 0.1158254875 1.3754955120 0.6662832743 D 3 1.00 33.01997858 0.2197679508 10.07214594 0.6555473627 3.886147028 0.2865732590 D 3 1.00 1.344878866 0.1250662138 0.5236888594 0.6686785577 0.2305291251 0.3052468245 **** Mo 0 S 3 1.00 3788.6661150 0.1543289673 690.1102623 0.5353281423 186.7707691 0.4446345422 SP 3 1.00 326.4309567 -0.0999672292 0.1559162750 75.85553420 0.3995128261 0.6076837186 24.67057401 0.7001154689 0.3919573931 SP 3 1.00 35.46948129 -0.2277635023 0.0049515111 10.81932234 0.2175436044 0.5777664691 4.174430912 0.9166769611 0.4846460366 SP 3 1.00 3.496895188 -0.3306100626 -0.1283927634 1.361672861 0.0576109533 0.5852047641 0.5994117456 1.1557874500 0.5439442040 SP 3 1.00 0.5129625081 -0.3842642607 -0.3481691526 0.2761985970 -0.1972567438 0.6290323690 0.1220017773 1.3754955120 0.6662832743 D 3 1.00 35.46948129 0.2197679508 10.81932234 0.6555473627 4.174430912 0.2865732590 D 3 1.00 1.702112315 0.1250662138 0.6627937127 0.6686785577 0.2917634240 0.3052468245 **** Tc 0 S 3 1.00 3970.8682570 0.1543289673 723.2986098 0.5353281423 195.7528311 0.4446345422 SP 3 1.00 343.5846323 -0.0999672292 0.1559162750 79.84167952 0.3995128261 0.6076837186 25.96699219 0.7001154689 0.3919573931 SP 3 1.00 38.08991983 -0.2277635023 0.0049515111 11.61863962 0.2175436044 0.5777664691 4.482832367 0.9166769611 0.4846460366 SP 3 1.00 3.829752708 -0.3306100626 -0.1283927634 1.491285854 0.0576109533 0.5852047641 0.6564677040 1.1557874500 0.5439442040 SP 3 1.00 0.4616999826 -0.3842642607 -0.3481691526 0.2485968963 -0.1972567438 0.6290323690 0.1098096207 1.3754955120 0.6662832743 D 3 1.00 38.08991983 0.2197679508 11.61863962 0.6555473627 4.482832367 0.2865732590 D 3 1.00 2.101373228 0.1250662138 0.8182638428 0.6686785577 0.3602017580 0.3052468245 **** Ru 0 S 3 1.00 4159.2742100 0.1543289673 757.6169894 0.5353281423 205.0407239 0.4446345422 SP 3 1.00 360.7986561 -0.0999672292 0.1559162750 83.84184843 0.3995128261 0.6076837186 27.26797127 0.7001154689 0.3919573931 SP 3 1.00 40.71751678 -0.2277635023 0.0049515111 12.42014044 0.2175436044 0.5777664691 4.792076302 0.9166769611 0.4846460366 SP 3 1.00 4.197516371 -0.3306100626 -0.1283927634 1.634491118 0.0576109533 0.5852047641 0.7195070139 1.1557874500 0.5439442040 SP 3 1.00 0.4131354848 -0.3842642607 -0.3481691526 0.2224479167 -0.1972567438 0.6290323690 0.0982591566 1.3754955120 0.6662832743 D 3 1.00 40.71751678 0.2197679508 12.42014044 0.6555473627 4.792076302 0.2865732590 D 3 1.00 2.390895761 0.1250662138 0.9310024167 0.6686785577 0.4098295558 0.3052468245 **** Rh 0 S 3 1.00 4350.0777940 0.1543289673 792.3721005 0.5353281423 214.4468133 0.4446345422 SP 3 1.00 378.4334264 -0.0999672292 0.1559162750 87.93978981 0.3995128261 0.6076837186 28.60074899 0.7001154689 0.3919573931 SP 3 1.00 43.52179455 -0.2277635023 0.0049515111 13.27553454 0.2175436044 0.5777664691 5.122113939 0.9166769611 0.4846460366 SP 3 1.00 4.540857408 -0.3306100626 -0.1283927634 1.768186338 0.0576109533 0.5852047641 0.7783599789 1.1557874500 0.5439442040 SP 3 1.00 0.4131354848 -0.3842642607 -0.3481691526 0.2224479167 -0.1972567438 0.6290323690 0.0982591566 1.3754955120 0.6662832743 D 3 1.00 43.52179455 0.2197679508 13.27553454 0.6555473627 5.122113939 0.2865732590 D 3 1.00 2.779066094 0.1250662138 1.082153932 0.6686785577 0.4763668250 0.3052468245 **** Pd 0 S 3 1.00 4545.1602690 0.1543289673 827.9066168 0.5353281423 224.0638402 0.4446345422 SP 3 1.00 396.4889433 -0.0999672292 0.1559162750 92.13550365 0.3995128261 0.6076837186 29.96532535 0.7001154689 0.3919573931 SP 3 1.00 46.41945097 -0.2277635023 0.0049515111 14.15941211 0.2175436044 0.5777664691 5.463141383 0.9166769611 0.4846460366 SP 3 1.00 4.919104589 -0.3306100626 -0.1283927634 1.915473830 0.0576109533 0.5852047641 0.8431962954 1.1557874500 0.5439442040 SP 3 1.00 0.4370804803 -0.3842642607 -0.3481691526 0.2353408164 -0.1972567438 0.6290323690 0.1039541771 1.3754955120 0.6662832743 D 3 1.00 46.41945097 0.2197679508 14.15941211 0.6555473627 5.463141383 0.2865732590 D 3 1.00 3.025977448 0.1250662138 1.178299934 0.6686785577 0.5186905316 0.3052468245 **** Ag 0 S 3 1.00 4744.5216340 0.1543289673 864.2205383 0.5353281423 233.8918045 0.4446345422 SP 3 1.00 414.9652069 -0.0999672292 0.1559162750 96.42898995 0.3995128261 0.6076837186 31.36170035 0.7001154689 0.3919573931 SP 3 1.00 49.41048605 -0.2277635023 0.0049515111 15.07177314 0.2175436044 0.5777664691 5.815158634 0.9166769611 0.4846460366 SP 3 1.00 5.290230450 -0.3306100626 -0.1283927634 2.059988316 0.0576109533 0.5852047641 0.9068119281 1.1557874500 0.5439442040 SP 3 1.00 0.4370804803 -0.3842642607 -0.3481691526 0.2353408164 -0.1972567438 0.6290323690 0.1039541771 1.3754955120 0.6662832743 D 3 1.00 49.41048605 0.2197679508 15.07177314 0.6555473627 5.815158634 0.2865732590 D 3 1.00 3.283395668 0.1250662138 1.278537254 0.6686785577 0.5628152469 0.3052468245 **** Cd 0 S 3 1.00 4950.2619050 0.1543289673 901.6963856 0.5353281423 244.0342313 0.4446345422 SP 3 1.00 433.4469385 -0.0999672292 0.1559162750 100.7237469 0.3995128261 0.6076837186 32.75848861 0.7001154689 0.3919573931 SP 3 1.00 52.59279235 -0.2277635023 0.0049515111 16.04247800 0.2175436044 0.5777664691 6.189686744 0.9166769611 0.4846460366 SP 3 1.00 5.674851796 -0.3306100626 -0.1283927634 2.209757875 0.0576109533 0.5852047641 0.9727408566 1.1557874500 0.5439442040 SP 3 1.00 0.5949150981 -0.3842642607 -0.3481691526 0.3203250000 -0.1972567438 0.6290323690 0.1414931855 1.3754955120 0.6662832743 D 3 1.00 52.59279235 0.2197679508 16.04247800 0.6555473627 6.189686744 0.2865732590 D 3 1.00 3.642963976 0.1250662138 1.418551290 0.6686785577 0.6244497700 0.3052468245 **** In 0 S 3 1.00 5158.2247140 0.1543289673 939.5770707 0.5353281423 254.2862231 0.4446345422 SP 3 1.00 452.3313223 -0.0999672292 0.1559162750 105.1120716 0.3995128261 0.6076837186 34.18570799 0.7001154689 0.3919573931 SP 3 1.00 55.97539769 -0.2277635023 0.0049515112 17.07428044 0.2175436044 0.5777664691 6.587788204 0.9166769611 0.4846460366 SP 3 1.00 5.048549180 -0.3306100626 -0.1283927634 1.965878882 0.0576109534 0.5852047641 0.8653847237 1.1155787450 0.5439442040 SP 3 1.00 0.5669230612 -0.3842642607 -0.3481691526 0.3052530187 -0.1972567438 0.6290323690 0.1348356264 1.3754955120 0.6662832743 D 3 1.00 55.97539769 0.2197679508 17.07428044 0.6555473627 6.587788204 0.2865732590 D 3 1.00 5.048549180 0.1250662138 1.965878882 0.6686785577 0.8653847237 0.3052468245 **** Sn 0 S 3 1.00 5370.4664130 0.1543289673 978.2371611 0.5353281423 264.7491522 0.4446345422 SP 3 1.00 472.0515322 -0.0999672292 0.1559162750 109.6946243 0.3995128261 0.6076837186 35.67609636 0.7001154689 0.3919573931 SP 3 1.00 59.15141188 -0.2277635023 0.0049515112 18.04306600 0.2175436044 0.5777664691 6.961575790 0.9166769611 0.4846460366 SP 3 1.00 5.583138529 -0.3306100626 -0.1283927634 2.174045204 0.0576109534 0.5852047641 0.9570200509 1.1155787450 0.5439442040 SP 3 1.00 0.6235816420 -0.3842642607 -0.3481691526 0.3357601616 -0.1972567438 0.6290323690 0.1483111678 1.3754955120 0.6662832743 D 3 1.00 59.15141188 0.2197679508 18.04306600 0.6555473627 6.961575790 0.2865732590 D 3 1.00 5.583138529 0.1250662138 2.174045204 0.6686785577 0.9570200509 0.3052468245 **** Sb 0 S 3 1.00 5586.9870020 0.1543289673 1017.6766570 0.5353281423 275.4230189 0.4446345422 SP 3 1.00 492.1924888 -0.0999672292 0.1559162750 114.3749494 0.3995128261 0.6076837186 37.19828336 0.7001154689 0.3919573931 SP 3 1.00 62.52179775 -0.2277635023 0.0049515112 19.07114112 0.2175436044 0.5777664691 7.358239131 0.9166769611 0.4846460366 SP 3 1.00 6.120693149 -0.3306100626 -0.1283927634 2.383366187 0.0576109534 0.5852047641 1.049163663 1.1155787450 0.5439442040 SP 3 1.00 0.6529226928 -0.3842642607 -0.3481691526 0.3515585034 -0.1972567438 0.6290323690 0.1552895732 1.3754955120 0.6662832743 D 3 1.00 62.52179775 0.2197679508 19.07114112 0.6555473627 7.358239131 0.2865732590 D 3 1.00 6.120693149 0.1250662138 2.383366187 0.6686785577 1.049163663 0.3052468245 **** Te 0 S 3 1.00 5810.0615910 0.1543289673 1058.3099720 0.5353281423 286.4199797 0.4446345422 SP 3 1.00 512.7541920 -0.0999672292 0.1559162750 119.1530471 0.3995128261 0.6076837186 38.75226900 0.7001154689 0.3919573931 SP 3 1.00 65.98556227 -0.2277635023 0.0049515112 20.12769970 0.2175436044 0.5777664691 7.765892279 0.9166769611 0.4846460366 SP 3 1.00 6.707956921 -0.3306100626 -0.1283927634 2.612043655 0.0576109534 0.5852047641 1.149828048 1.1155787450 0.5439442040 SP 3 1.00 0.7012713483 -0.3842642607 -0.3481691526 0.3775912653 -0.1972567438 0.6290323690 0.1667887020 1.3754955120 0.6662832743 D 3 1.00 65.98556227 0.2197679508 20.12769970 0.6555473627 7.765892279 0.2865732590 D 3 1.00 6.707956921 0.1250662138 2.612043655 0.6686785577 1.149828048 0.3052468245 **** I 0 S 3 1.00 6035.1836230 0.1543289673 1099.3162310 0.5353281423 297.5178737 0.4446345422 SP 3 1.00 533.7366418 -0.0999672292 0.1559162750 124.0289171 0.3995128261 0.6076837186 40.33805328 0.7001154689 0.3919573931 SP 3 1.00 69.54270545 -0.2277635023 0.0049515112 21.21274175 0.2175436044 0.5777664691 8.184535234 0.9166769611 0.4846460366 SP 3 1.00 7.295991196 -0.3306100626 -0.1283927634 2.841021154 0.0576109534 0.5852047641 1.250624506 1.1155787450 0.5439442040 SP 3 1.00 0.7900364582 -0.3842642607 -0.3481691526 0.4253857892 -0.1972567438 0.6290323690 0.1879003836 1.3754955120 0.6662832743 D 3 1.00 69.54270545 0.2197679508 21.21274175 0.6555473627 8.184535234 0.2865732590 D 3 1.00 7.295991196 0.1250662138 2.841021154 0.6686785577 1.250624506 0.3052468245 **** libint-2.3.0-beta.3/libint2.pc.in000066400000000000000000000004661303576675600163730ustar00rootroot00000000000000prefix=@prefix@ exec_prefix=@exec_prefix@ libdir=@libdir@ includedir=@includedir@ Name: libint2 Description: a library for the evaluation of molecular integrals of many-body operators over Gaussian functions Version: @PACKAGE_VERSION@ Libs: -L${libdir} -lint2 Cflags: -I${includedir} -I${includedir}/libint2 libint-2.3.0-beta.3/src/000077500000000000000000000000001303576675600146605ustar00rootroot00000000000000libint-2.3.0-beta.3/src/Makefile000066400000000000000000000027501303576675600163240ustar00rootroot00000000000000TOPDIR=.. ifndef SRCDIR SRCDIR=$(shell pwd) endif -include $(TOPDIR)/Makedirlist SUBDIRS = bin lib default:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(JOBS)) || exit 1; \ done all:: default ifndef DODEPEND DODEPENDOPT = "DODEPEND=no" endif export:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) export) || exit 1; \ done install:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install) || exit 1; \ done install_inc:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_inc) || exit 1; \ done install_target:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_target) || exit 1; \ done uninstall:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) uninstall) || exit 1; \ done clean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) clean) || exit 1; \ done oclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) oclean) || exit 1; \ done distclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) distclean) || exit 1; \ done -rm -rf libintdirlist.h targetclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) targetclean) || exit 1; \ done realclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) realclean) || exit 1; \ done libint-2.3.0-beta.3/src/bin/000077500000000000000000000000001303576675600154305ustar00rootroot00000000000000libint-2.3.0-beta.3/src/bin/MakeVars.in000066400000000000000000000031541303576675600174740ustar00rootroot00000000000000# Emacs should use -*- Makefile -*- mode. # this is usually overridden TARGET_TO_MAKE = $(shell basename `pwd`) ifndef SRCDIR SRCDIR = . endif SRCTOPDIR = $(SRCDIR)/$(TOPDIR) host = @host@ host_cpu = @host_cpu@ host_vendor = @host_vendor@ host_os = @host_os@ target = @target@ target_cpu = @target_cpu@ target_vendor = @target_vendor@ target_os = @target_os@ LIBINT_VERSION = @LIBINT_VERSION@ BUILDID = @BUILDID@ # The object code suffix OBJSUF = @OBJSUF@ # The library suffix LIBSUF = @LIBSUF@ # The suffix generated by the -M compiler option CXXDEPENDSUF = @CXXDEPENDSUF@ CXXDEPENDFLAGS = @CXXDEPENDFLAGS@ CXX = @CXX@ CXXCOMP = @CXX@ CXXGEN = @CXXGEN@ CXX_COMPATIBLE_WITH_CXXGEN = @CXX_COMPATIBLE_WITH_CXXGEN@ CXXGEN_SUPPORTS_CPP11 = @CXXGEN_SUPPORTS_CPP11@ CXXDEPEND = @CXXDEPEND@ AR = @AR@ ARFLAGS = @ARFLAGS@ LD = @LD@ LDFLAGS = @LDFLAGS@ INSTALL = @INSTALL@ INSTALLDIROPT = -d -m 0755 INSTALLLIBOPT = -m 0644 INSTALLBINOPT = -m 0755 INSTALLSCRIPTOPT = -m 0755 prefix=@prefix@ exec_prefix=@exec_prefix@ bindir=@bindir@ libdir=@libdir@ includedir=@libintincludedir@ RANLIB = @RANLIB@ COMPRESS = gzip UNCOMPRESS = gzip -d PYTHON = @PYTHON@ # first check for generated include files in the machine dependent directories # and then for include files in the src directory INCLUDE = -I$(TOPDIR)/src/bin -I$(TOPDIR)/include -I$(SRCTOPDIR)/include \ -I$(SRCTOPDIR)/src/bin @CPPFLAGS@ DEFINES = @DEFS@ @EXTRADEFINES@ CPPFLAGS = $(DEFINES) $(INCLUDE) CXXFLAGS = @CXXFLAGS@ CXXGENFLAGS = @CXXGENFLAGS@ SYSLIBS = @LIBS@ TARGET_HEADERS = $(HEADERS:%=$(top_objdir)/include/libint/%) LIBINT_HAS_EIGEN = @LIBINT_HAS_EIGEN@ libint-2.3.0-beta.3/src/bin/Makefile000066400000000000000000000027271303576675600171000ustar00rootroot00000000000000TOPDIR=../.. ifndef SRCDIR SRCDIR=$(shell pwd) endif -include $(TOPDIR)/Makedirlist SUBDIRS = libint ALLSUBDIRS = $(SUBDIRS) test_eri profile default:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(JOBS)) || exit 1; \ done all:: default ifndef DODEPEND DODEPENDOPT = "DODEPEND=no" endif export:: (cd libint && $(MAKE) $(DODEPENDOPT)) || exit 1; install:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install) || exit 1; \ done install_inc:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_inc) || exit 1; \ done install_target:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) install_target) || exit 1; \ done uninstall:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) uninstall) || exit 1; \ done clean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) clean) || exit 1; \ done oclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) oclean) || exit 1; \ done distclean:: for dir in $(ALLSUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) distclean) || exit 1; \ done -rm -rf MakeVars targetclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) targetclean) || exit 1; \ done realclean:: for dir in $(SUBDIRS); \ do \ (cd $${dir} && $(MAKE) $(DODEPENDOPT) realclean) || exit 1; \ done libint-2.3.0-beta.3/src/bin/constants.h000066400000000000000000000025221303576675600176160ustar00rootroot00000000000000 #ifndef _libint_constants_h_ #define _libint_constants_h_ static const char cart_comp[] = "XYZ"; static const char am_letter[] = "0pdfghiklmnoqrtuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ"; static const char *number[] = {"zero","one","two","three","four","five","six","seven","eight","nine","ten","eleven", "twelve","thirteen","fourteen","fifteen","sixteen","seventeen","eighteen","nineteen","twenty", "twentyone", "twentytwo", "twentythree", "twentyfour", "twentyfive", "twentysix", "twentyseven", "twentyeight", "twentynine", "thirty", "thirtyone", "thirtytwo"}; static inline int io(int i) { return i*(i+1)/2; } static inline int iop1(int i) { return (i+1)*(i+2)/2; } /*---------------------------------------------------------------------------------- hash(a,b) returns the index of the (a[0] a[1]) type product within a doublet. a contains x y and z exponents of functions on centers A and B, and b contains their angular momenta ----------------------------------------------------------------------------------*/ static inline int hash(int a[2][3], int b[2]) { int c[2] = {0,0}; int i; if(b[0]){ i=b[0]-a[0][0]; c[0]=i+io(i)-a[0][1]; } if(b[1]){ i=b[1]-a[1][0]; c[1]=i+io(i)-a[1][1]; } return c[0]*io(b[1]+1)+c[1]; } #endif libint-2.3.0-beta.3/src/bin/libint/000077500000000000000000000000001303576675600167115ustar00rootroot00000000000000libint-2.3.0-beta.3/src/bin/libint/Makefile000066400000000000000000000042751303576675600203610ustar00rootroot00000000000000 # Define LOCAL to compile directly in the source directory ifndef LOCAL TOPDIR=../../.. ifndef SRCDIR SRCDIR=$(shell pwd) endif -include $(TOPDIR)/src/bin/MakeVars vpath %.a $(libdir) else SRCDIR=. endif NAME = libint VERSION = 2 CXXFLAGS += -I. -I$(SRCDIR) RANLIB = ranlib OBJSUF = o DEPSUF = d CXXDEPENDSUF = none CXXDEPENDFLAGS = -M LIBCXXSRC = default_params.cc rr.cc dg.cc dgvertex.cc dgarc.cc gauss.cc \ oper.cc iter.cc policy.cc strategy.cc policy_spec.cc flop.cc \ prefactors.cc context.cc memory.cc tactic.cc codeblock.cc dims.cc code.cc \ iface.cc class_registry.cc algebra.cc graph_registry.cc drtree.cc task.cc \ extract.cc util.cc purgeable.cc buildtest.cc comp_deriv_gauss.cc \ comp_xyz.cc LIBCXXOBJ = $(LIBCXXSRC:%.cc=%.$(OBJSUF)) LIBCXXDEP = $(LIBCXXSRC:%.cc=%.$(DEPSUF)) LIBOBJ = $(LIBCXXOBJ) LIBTARGET = libINT.a BUILDCXXSRC = build_libint.cc BUILDCXXOBJ = $(BUILDCXXSRC:%.cc=%.$(OBJSUF)) BUILDCXXDEP = $(BUILDCXXSRC:%.cc=%.$(DEPSUF)) TESTCXXSRC = test.cc TESTCXXOBJ = $(TESTCXXSRC:%.cc=%.$(OBJSUF)) TESTCXXDEP = $(TESTCXXSRC:%.cc=%.$(DEPSUF)) default:: build_libint all:: default build_libint: $(BUILDCXXOBJ) $(LIBTARGET) $(CXX) -o $@ $(LDFLAGS) $^ $(SYSLIBS) depend:: $(TESTCXXDEP) $(BUILDCXXDEP) $(LIBCXXDEP) run_test:: test ./test test: $(TESTCXXOBJ) $(LIBTARGET) $(CXX) -o $@ $(LDFLAGS) $^ $(SYSLIBS) $(LIBTARGET): $(LIBOBJ) /bin/rm -f $@ $(AR) $(ARFLAGS) $@ $(LIBOBJ) $(RANLIB) $@ %.eps: %.ps ps2epsi $^ $@ %.pdf: %.ps ps2pdf13 $^ %.ps: %.dot dot -Tps -o $@ $^ graph.dot: test ./$^ install:: install_inc:: clean:: oclean targetclean dependclean miscclean oclean:: -rm -f *.$(OBJSUF) targetclean:: -rm -f $(LIBTARGET) test build_libint dependclean:: -rm -f *.$(DEPSUF) miscclean:: -rm -f *.dot realclean:: clean distclean:: realclean ifneq ($(CXXDEPENDSUF),none) %.d: %.cc $(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< > /dev/null sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' < $(*F).$(CXXDEPENDSUF) > $(@F) /bin/rm -f $(*F).$(CXXDEPENDSUF) else %.d: %.cc $(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< | sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' > $(@F) endif -include $(LIBCXXDEP) -include $(BUILDCXXDEP) -include $(TESTCXXDEP) libint-2.3.0-beta.3/src/bin/libint/algebra.cc000066400000000000000000000026001303576675600206130ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #include #include namespace libint2 { template <> void AlgebraicOperator::add_exit_arc(const SafePtr& a) { DGVertex::add_exit_arc(a); #if CHECK_SAFETY if (num_exit_arcs() > 2) throw std::runtime_error("AlgebraicOperator::add_exit_arc() -- number of exit arcs is now greater than 2!"); #endif if (left_->equiv(a->dest())) left_ = a->dest(); else if (right_->equiv(a->dest())) right_ = a->dest(); else throw std::runtime_error("AlgebraicOperator::add_exit_arc -- trying to add an arc to a vertex not equivalent to either argument."); } } libint-2.3.0-beta.3/src/bin/libint/algebra.h000066400000000000000000000224701303576675600204640ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_algebra_h_ #define _libint2_src_bin_libint_algebra_h_ #include #include #include #include #include #include namespace libint2 { namespace algebra { struct OperatorTypes { typedef enum {Plus, Minus, Times, Divide} OperatorType; }; static const char OperatorSymbol[][2] = { "+", "-", "*", "/" }; }; /** AlgebraicOperator is an algebraic operator that acts on objects of type T. An algebraic operator has 2 arguments, to the left and to the right ( L oper R ). */ template class AlgebraicOperator : public DGVertex { public: typedef algebra::OperatorTypes OperatorTypes; typedef algebra::OperatorTypes::OperatorType OperatorType; AlgebraicOperator(OperatorType OT, const SafePtr& left, const SafePtr& right) : DGVertex(ClassInfo::Instance().id()), OT_(OT), left_(left), right_(right), label_(algebra::OperatorSymbol[OT_]) { } virtual ~AlgebraicOperator() {} /// Clone A but replace operands with left and right AlgebraicOperator(const SafePtr& A, const SafePtr& left, const SafePtr& right) : DGVertex(static_cast(*A)), OT_(A->OT_), left_(left), right_(right), label_(A->label_) { #if DEBUG if (num_exit_arcs() != 2) cout << "AlgebraicOperator copy constructor: number of children != 2" << endl; else { typedef DGVertex::ArcSetType::const_iterator aciter; aciter a = this->first_exit_arc(); auto left_arg = (*a)->dest(); ++a; auto right_arg = (*a)->dest(); if (left_ != left_arg && left_ != right_arg) cout << "AlgebraicOperator copy constructor: invalid left operand given" << endl; if (right_ != left_arg && right_ != right_arg) cout << "AlgebraicOperator copy constructor: invalid right operand given" << endl; } #endif } /// Returns the OperatorType OperatorType type() const { return OT_; } /// Returns the left argument const SafePtr& left() const { return left_; } /// Returns the right argument const SafePtr& right() const { return right_; } /// Overloads DGVertex::add_exit_arc(). The default definition is used unless T = DGVertex (see algebra.cc) void add_exit_arc(const SafePtr& a); /// Implements DGVertex::size() unsigned int size() const { return 1; } /// Implements DGVertex::equiv() bool equiv(const SafePtr& a) const { if (typeid_ == a->typeid_) { #if ALGEBRAICOPERATOR_USE_KEY_TO_COMPARE #if USE_INT_KEY_TO_COMPARE if (key() == a->key()) return *this == static_pointer_cast(a); else return false; #else return description() == a->description(); #endif #else return *this == static_pointer_cast(a); #endif } else return false; } /// laboriously compare 2 operators element by element bool operator==(const SafePtr& a) const { #if ALGEBRAICOPERATOR_USE_SAFEPTR // Find out why sometimes equivalent left_ and a->left_ have non-equivalent pointers if (left_->equiv(a->left()) && left_ != a->left_) { cout << "Left arguments are equivalent but pointers differ!" << endl; cout << left_->description() << endl; cout << a->left_->description() << endl; } // Find out why sometimes equivalent right_ and a->right_ have non-equivalent pointers if (right_->equiv(a->right()) && right_ != a->right_) { cout << "Left arguments are equivalent but pointers differ!" << endl; cout << right_->description() << endl; cout << a->right_->description() << endl; } #endif if (OT_ == a->OT_) { #if ALGEBRAICOPERATOR_USE_SAFEPTR if (left_ == a->left_ && right_ == a->right_) #else if (left_->equiv(a->left()) && right_->equiv(a->right())) #endif return true; else return false; } else return false; } /// Implements DGVertex::label() const std::string& label() const { return label_; } /// Implements DGVertex::id() const std::string& id() const { return label(); } /// Implements DGVertex::description() std::string description() const { ostringstream os; os << "( ( " << left_->description() << " ) " << algebra::OperatorSymbol[OT_] << " ( " << right_->description() << " ) )"; const std::string descr = os.str(); return descr; } /// Overloads DGVertex::del_exit_arcs() void del_exit_arcs() { throw CannotAddArc("AlgebraicOperator::del_exit_arcs() -- cannot safely use del_exit_arcs on operator vertices."); } /// Implements Hashable::key() typename DGVertex::KeyReturnType key() const { return 0; } void print(std::ostream& os) const { DGVertex::print(os); using std::endl; std::string prefix("AlgebraicOperator::print: "); os << prefix << "this = " << this << endl; os << prefix << "left_ = " << left_ << endl; os << prefix << "right_ = " << right_ << endl; } private: OperatorType OT_; SafePtr left_; SafePtr right_; /// Implements DGVertex::this_precomputed() bool this_precomputed() const { return false; } std::string label_; }; /* template <> void AlgebraicOperator::add_exit_arc(const SafePtr& a) { DGVertex::add_exit_arc(a); if (left_->equiv(a->dest())) left_ = a->dest(); else if (right_->equiv(a->dest())) right_ = a->dest(); else throw std::runtime_error("AlgebraicOperator::add_exit_arc -- trying to add an arc to a vertex not equivalent to either argument."); } */ /** represents linear combination of objects of type T with coefficients of type C */ template class LinearCombination { public: typedef std::pair term_t; typedef std::vector data_t; LinearCombination() {} // shallow copy constructor -- used by operator^ LinearCombination(data_t* data) { swap(*data,data_); delete data; } LinearCombination& operator+=(const term_t& t) { data_.push_back(t); return *this; } size_t size() const { return data_.size(); } const term_t& operator[](unsigned int i) const { return data_[i]; } private: data_t data_; }; namespace algebra { /// Wedge is a typeholder for the result of a wedge product template struct Wedge { Wedge(const L& l, const R& r) : left(l), right(r) {} L left; R right; }; template Wedge make_wedge(const L& l, const R& r) { return Wedge(l,r); } /// what it means to wedge terms in LinearCombination template typename LinearCombination >::term_t wedge(const std::pair& L, const std::pair& R) { return make_pair(L.first*R.first, L.second ^ R.second ); } } template typename LinearCombination >::data_t* operator^(const LinearCombination& L, const LinearCombination& R) { typedef typename LinearCombination >::data_t data_t; data_t* result = new data_t; const size_t nL = L.size(); const size_t nR = R.size(); for(unsigned int l=0; lpush_back(algebra::wedge(L[l],R[r])); } return result; } template typename LinearCombination >::data_t* operator^(const Tl& L, const LinearCombination& R) { typedef typename LinearCombination >::data_t data_t; data_t* result = new data_t; const size_t nR = R.size(); for(unsigned int r=0; rpush_back(L ^ R[r]); } return result; } }; #endif libint-2.3.0-beta.3/src/bin/libint/bfset.h000066400000000000000000000761741303576675600202040ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_bfset_h_ #define _libint2_src_bin_libint_bfset_h_ #include #include #include #include #include #include #include #include #include #include #include #include namespace libint2 { /** Set of basis functions. Sets must be constructable using SafePtr or SafePtr. */ class BFSet : public ConstructablePolymorphically { public: virtual ~BFSet() {} virtual unsigned int num_bf() const =0; virtual const std::string label() const =0; protected: BFSet() {} }; /** Set of basis functions with incrementable/decrementable quantum numbers. Sets must be constructable using SafePtr or SafePtr. Call to dec() may invalidate the object. No further modification of such object's state is possible. Assignment of such object to another preserves the invalid state, but copy construction of a valid object is possible. */ class IncableBFSet : public BFSet { public: virtual ~IncableBFSet() {} /// Add c quanta along xyz. virtual void inc(unsigned int xyz, unsigned int c = 1u) =0; /// Subtract c quanta along xyz. If impossible, invalidate the object, but do not change its quanta! virtual void dec(unsigned int xyz, unsigned int c = 1u) =0; /// Returns the norm of the quantum numbers virtual unsigned int norm() const =0; /// norm() == 0 bool zero() const { return norm() == 0; } /// Return false if this object is invalid bool valid() const { return valid_; } protected: IncableBFSet() : valid_(true) {} /// make this object invalid void invalidate() { valid_ = false; } private: bool valid_; }; /// BF with unit quantum along X. F must behave like IncableBFSet template F unit(unsigned int X) { F tmp; tmp.inc(X,1); return tmp; } /// Return true if A is valid inline bool exists(const IncableBFSet& A) { return A.valid(); } /** Represents cartesian derivatives of atom-centered basis functions */ template class OriginDerivative : public Hashable { public: OriginDerivative() : valid_(true) { for(auto d=0u; d!=NDIM; ++d) d_[d] = 0u; } OriginDerivative(const OriginDerivative& other) : valid_(true) { std::copy(other.d_, other.d_ + NDIM, d_); } OriginDerivative& operator=(const OriginDerivative& other) { valid_ = other.valid_; std::copy(other.d_, other.d_ + NDIM, d_); return *this; } OriginDerivative& operator+=(const OriginDerivative& other) { assert(valid_); for(auto d=0u; d!=NDIM; ++d) d_[d] += other.d_[d]; return *this; } OriginDerivative& operator-=(const OriginDerivative& other) { assert(valid_); for(auto d=0u; d!=NDIM; ++d) d_[d] -= other.d_[d]; return *this; } ~OriginDerivative() { static_assert(NDIM == 3u || NDIM == 1u, "OriginDerivative with NDIM=1,3 are implemented"); } /// returns the number of quanta along xyz unsigned int d(unsigned int xyz) const { assert(xyz < NDIM); return d_[xyz]; } /// returns the number of quanta along xyz unsigned int operator[](unsigned int xyz) const { return this->d(xyz); } /// Add c quanta along xyz. void inc(unsigned int xyz, unsigned int c = 1u) { assert(xyz < NDIM); assert(valid_); d_[xyz] += c; } /// Subtract c quanta along xyz. If impossible, invalidate the object, but do not change its quanta! void dec(unsigned int xyz, unsigned int c = 1u) { assert(xyz < NDIM); //assert(valid_); if (d_[xyz] >= c) d_[xyz] -= c; else valid_ = false; } /// Returns the norm of the quantum numbers unsigned int norm() const { return std::accumulate(d_, d_+NDIM, 0u); } /// norm() == 0 bool zero() const { return norm() == 0; } /// Return false if this object is invalid bool valid() const { return valid_; } /// Implements Hashable::key() LIBINT2_UINT_LEAST64 key() const { if (NDIM == 3u) { unsigned nxy = d_[1] + d_[2]; unsigned l = nxy + d_[0]; LIBINT2_UINT_LEAST64 key = nxy*(nxy+1)/2 + d_[2]; return key + key_l_offset.at(l); } if (NDIM == 1u) { return d_[0]; } assert(false); } /// Return a compact label const std::string label() const { char result[NDIM+1]; for(auto xyz=0u; xyz nkeys; /// The range of keys is [0,max_key). /// \note for NDIM=3 the formula is easily derived by summing (L+1)(L+2)/2 up to \c max_deriv const static unsigned max_key = NDIM == 3 ? (1 + max_deriv)*(2 + max_deriv)*(3 + max_deriv)/6 : (1+max_deriv); /// Print out the content void print(std::ostream& os = std::cout) const; protected: /// make this object invalid void invalidate() { valid_ = false; } private: unsigned int d_[NDIM]; bool valid_; // indicates valid/invalid state /// key_l_offset[L] is the number of all possible derivatives of order up to L /// \note key_l_offset[L] = sum k=[0,L) nkeys[L] static std::array key_l_offset; }; template OriginDerivative operator-(const OriginDerivative& A, const OriginDerivative& B) { OriginDerivative Diff(A); for(unsigned int xyz=0; xyz<3; ++xyz) Diff.dec(xyz,B.d(xyz)); return Diff; } template bool operator==(const OriginDerivative& A, const OriginDerivative& B) { for(unsigned d=0; d!=NDIM; ++d) if (A.d(d) != B.d(d)) return false; return true; } /// Return true if A is valid template inline bool exists(const OriginDerivative& A) { return A.valid(); } class CGF; // forward declaration of CGF /// 3D Cartesian Gaussian Shell class CGShell : public IncableBFSet, public Hashable, public Contractable { unsigned int qn_[1]; OriginDerivative<3> deriv_; bool pure_sh_; //< if true, assumed to contain solid harmonics with quantum number qn_[0] only /** if true, this is a unit shell (zero-exponent Gaussian) */ bool unit_; friend CGShell operator+(const CGShell& A, const CGShell& B); friend CGShell operator-(const CGShell& A, const CGShell& B); public: /// As far as SetIterator is concerned, CGShell is a set of CGFs typedef CGF iter_type; typedef IncableBFSet parent_type; /// Default constructor creates an s-type shell CGShell(); CGShell(unsigned int qn, bool pure_sh = false); CGShell(const CGShell&); virtual ~CGShell(); CGShell& operator=(const CGShell&); const OriginDerivative<3u>& deriv() const { return deriv_; } OriginDerivative<3u>& deriv() { return deriv_; } /// Return a compact label const std::string label() const; /// Returns the number of basis functions in the set unsigned int num_bf() const { return (qn_[0]+1)*(qn_[0]+2)/2; }; /// Returns the angular momentum unsigned int qn(unsigned int xyz=0) const { return qn_[0]; } /// returns the angular momentum unsigned int operator[](unsigned int xyz) const { return this->qn(xyz); } /// Comparison operator bool operator==(const CGShell&) const; /// contains only solid harmonics with the same quantum number as this shell? /// (this may permit simplified RR to be used -- obviously must transform to solid harmonics later) bool pure_sh() const { return pure_sh_; } /// @param p if true, will assume to contain only solid harmonics of the same quantum number as this shell void pure_sh(bool p) { pure_sh_ = p; } /// Implementation of IncableBFSet::inc(). void inc(unsigned int xyz, unsigned int c = 1u); /// Implementation of IncableBFSet::dec(). void dec(unsigned int xyz, unsigned int c = 1u); /// Implements IncableBFSet::norm() unsigned int norm() const; /// Implements Hashable::key() LIBINT2_UINT_LEAST64 key() const { if (is_unit()) return max_key-1; const LIBINT2_UINT_LEAST64 result = ((deriv().key() * 2 + (contracted() ? 1 : 0) ) * (max_qn+1) + qn_[0] ) * 2 + (pure_sh() ? 1 : 0); assert(result < max_key-1); return result; } const static LIBINT2_UINT_LEAST64 max_qn = LIBINT_CARTGAUSS_MAX_AM; /** The range of keys is [0,max_key] deriv_key_range = OriginDerivative<3u>::max_key contracted = 2 (yes or no) qn_range = max_qn + 1 puresh_key_range = 2 +1 to account for the unit shell */ const static LIBINT2_UINT_LEAST64 max_key = OriginDerivative<3u>::max_key * 2 * (max_qn + 1) * 2 + 1; /// Print out the content void print(std::ostream& os = std::cout) const; /// returns the unit shell (exponent=0, am=0, indicated by pure_sh=true) static CGShell unit(); bool is_unit() const { return unit_; } }; CGShell operator+(const CGShell& A, const CGShell& B); CGShell operator-(const CGShell& A, const CGShell& B); /// 3D Cartesian Gaussian Function class CGF : public IncableBFSet, public Hashable, public Contractable { unsigned int qn_[3]; OriginDerivative<3u> deriv_; bool pure_sh_; //< if true, assumed to contain solid harmonics with quantum number qn_[0] only bool unit_; //< if true, this is a unit Gaussian (exponent = 0) friend CGF operator+(const CGF& A, const CGF& B); friend CGF operator-(const CGF& A, const CGF& B); public: /// As far as SetIterator is concerned, CGF is a set of one CGF typedef CGF iter_type; typedef IncableBFSet parent_type; /// How to return key //typedef typename Hashable::KeyReturnType KeyReturnType; /// Default constructor makes an s-type Gaussian CGF(); CGF(unsigned int qn[3], bool pure_sh = false); CGF(const CGF&); explicit CGF(const ConstructablePolymorphically&); virtual ~CGF(); /// assignment CGF& operator=(const CGF&); const OriginDerivative<3u>& deriv() const { return deriv_; } OriginDerivative<3u>& deriv() { return deriv_; } /// Return a compact label const std::string label() const; /// Returns the number of basis functions in the set (always 1) unsigned int num_bf() const { return 1; }; /// Returns the quantum number along \c axis unsigned int qn(unsigned int axis) const; unsigned int operator[](unsigned int axis) const { return qn(axis); } /// contains only solid harmonics with the same quantum number as this shell? /// (this may permit simplified RR to be used -- obviously must transform to solid harmonics later) bool pure_sh() const { return pure_sh_; } /// @param p if true, will assume to contain only solid harmonics of the same quantum number as this shell void pure_sh(bool p) { pure_sh_ = p; } /// Comparison operator bool operator==(const CGF&) const; /// Implementation of IncableBFSet::inc(). void inc(unsigned int xyz, unsigned int c = 1u); /// Implementation of IncableBFSet::dec(). void dec(unsigned int xyz, unsigned int c = 1u); /// Implements IncableBFSet::norm() unsigned int norm() const; /// Implements Hashable::key() LIBINT2_UINT_LEAST64 key() const { if (is_unit()) return max_key-1; unsigned nxy = qn_[1] + qn_[2]; unsigned l = nxy + qn_[0]; LIBINT2_UINT_LEAST64 key = nxy*(nxy+1)/2 + qn_[2]; const LIBINT2_UINT_LEAST64 result = ( ( deriv().key() * 2 + (contracted() ? 1 : 0) ) * max_num_qn + key + key_l_offset.at(l) ) * 2 + (pure_sh() ? 1 : 0); if (result >= max_key-1) { this->print(std::cout); std::cout << "result,max_key-1 = " << result << "," << max_key-1 << std::endl; assert(result < max_key-1); } return result; } /// The range of keys is [0,max_key). The formula is easily derived by summing (L+1)(L+2)/2 up to CGShell::max_key /// The factor of 2 to account for contracted vs. uncontracted basis functions /// The factor of OriginDerivative::max_key to account for derivatives const static LIBINT2_UINT_LEAST64 max_num_qn = ((1 + (CGShell::max_qn+1)) * (2 + (CGShell::max_qn+1)) * (3 + (CGShell::max_qn+1)) /6); // deriv_key_range = OriginDerivative<3u>::max_key // contracted = 2 (yes or no) // qn_range = max_num_qn // puresh_key_range = 2 // +1 to account for unit function const static LIBINT2_UINT_LEAST64 max_key = OriginDerivative<3u>::max_key * 2ul * max_num_qn * 2ul + 1; /// Print out the content void print(std::ostream& os = std::cout) const; /// returns the unit shell (exponent=0, am=0, indicated by unit_=true) static CGF unit(); bool is_unit() const { return unit_; } private: /// key_l_offset[L] is the number of all possible CGFs with angular momentum less than L static std::array key_l_offset; }; CGF operator+(const CGF& A, const CGF& B); CGF operator-(const CGF& A, const CGF& B); #if 1 /// Cartesian components of 3D CGF = 1D CGF /// @note reference to particular cartesian axis embedded in type template class CGF1d : public IncableBFSet, public Hashable, public Contractable< CGF1d > { unsigned int qn_[1]; OriginDerivative<1u> deriv_; bool unit_; //< if true, this is a unit Gaussian (exponent = 0) public: static constexpr auto axis = Axis; /// As far as SetIterator is concerned, CGF1d is a set of one CGF1d typedef CGF1d iter_type; typedef IncableBFSet parent_type; /// Default constructor makes an qn=0 Gaussian CGF1d() : unit_(false) { qn_[0] = 0; } CGF1d(unsigned int qn) : unit_(false) { qn_[0] = qn; } CGF1d(unsigned int qn[1]) : unit_(false) { qn_[0] = qn[0]; } CGF1d(const CGF1d& source) : Contractable(source), deriv_(source.deriv_), unit_(source.unit_) { qn_[0] = source.qn_[0]; } explicit CGF1d(const ConstructablePolymorphically& sptr) : Contractable(dynamic_cast(sptr)) { const CGF1d& sptr_cast = dynamic_cast(sptr); qn_[0] = sptr_cast.qn_[0]; deriv_ = sptr_cast.deriv_; unit_ = sptr_cast.unit_; } virtual ~CGF1d() { } /// assignment CGF1d& operator=(const CGF1d& source) { qn_[0] = source.qn_[0]; deriv_ = source.deriv_; unit_ = source.unit_; Contractable::operator=(source); if (!source.valid()) invalidate(); return *this; } CGF1d operator+(const CGF1d& B) const { //assert(this->is_unit() == false && B.is_unit() == false); CGF1d Sum(*this); Sum.inc(0,B.qn(0)); Sum.deriv_ += B.deriv_; return Sum; } CGF1d operator-(const CGF1d& B) const { //assert(A.is_unit() == false && B.is_unit() == false); CGF1d Diff(*this); Diff.dec(0,B.qn(0)); Diff.deriv_ -= B.deriv_; return Diff; } const OriginDerivative<1u>& deriv() const { return deriv_; } OriginDerivative<1u>& deriv() { return deriv_; } /// Return a compact label const std::string label() const { // unit *functions* are treated as regular qn-0 functions so that (00|00)^(m) = (unit 0|00)^(m) std::ostringstream oss; oss << to_string(Axis) << qn_[0]; if (deriv_.zero() == false) oss << "_" << deriv_.label(); // I don't handle labels of contracted CGF1d because I don't think I need them // make sure just in case assert(this->contracted() == false); return oss.str(); } /// Returns the number of basis functions in the set (always 1) unsigned int num_bf() const { return 1; }; /// Returns the quantum number (what used to be "angular momentum") unsigned int qn(unsigned int dir = 0) const { assert(dir == 0); return qn_[0]; } unsigned int operator[](unsigned int dir) const { return this->qn(dir); } /// Comparison operator bool operator==(const CGF1d& a) const { return ( qn_[0] == a.qn_[0] && this->contracted() == a.contracted() && deriv_ == a.deriv_ && unit_ == a.unit_); } /// Implementation of IncableBFSet::inc(). void inc(unsigned int dir, unsigned int c = 1u) { assert(is_unit() == false); assert(dir==0); if (valid()) qn_[0] += c; } /// Implementation of IncableBFSet::dec(). void dec(unsigned int dir, unsigned int c = 1u) { if (is_unit()) { invalidate(); return; } assert(dir==0); if (valid()) { if (qn_[0] < c) { invalidate(); return; } qn_[0] -= c; } } /// Implements IncableBFSet::norm() unsigned int norm() const { return qn_[0]; } /// Implements Hashable::key() LIBINT2_UINT_LEAST64 key() const { if (is_unit()) return max_key-1; const LIBINT2_UINT_LEAST64 result = ( deriv().key() * 2ul + (this->contracted() ? 1ul : 0ul) ) * max_num_qn + qn_[0]; if (result >= max_key-1) { this->print(std::cout); std::cout << "result,max_key-1 = " << result << "," << max_key-1 << std::endl; assert(result < max_key-1); } return result; } /// The range of keys is [0,max_key). The formula is easily derived by summing (L+1)(L+2)/2 up to CGShell::max_key /// The factor of 2 to account for contracted vs. uncontracted basis functions /// The factor of OriginDerivative::max_key to account for derivatives const static LIBINT2_UINT_LEAST64 max_num_qn = CGShell::max_qn+1; // deriv_key_range = OriginDerivative<1u>::max_key // contracted = 2 (yes or no) // qn_range = max_num_qn // +1 to account for unit function const static LIBINT2_UINT_LEAST64 max_key = OriginDerivative<1u>::max_key * OriginDerivative<1u>::max_key * max_num_qn + 1; /// Print out the content void print(std::ostream& os = std::cout) const { os << "CGF1d<" << to_string(Axis) << ">: " << label() << std::endl; } /// returns the unit shell (exponent=0, am=0, indicated by unit_=true) static CGF1d unit() { CGF1d result; result.unit_ = true; result.uncontract(); return result; } bool is_unit() const { return unit_; } private: /// key_l_offset[L] is the number of all possible CGF1d's with quantum number less than L static std::array key_l_offset; }; // template // inline CGF1d operator+(const CGF1d& A, const CGF1d& B) { // assert(A.is_unit() == false && B.is_unit() == false); // CGF1d Sum(A); // Sum.inc(0,B.qn(0)); // Sum.deriv_ += B.deriv_; // return Sum; // } // template // inline CGF1d operator-(const CGF1d& A, const CGF1d& B) { // //assert(A.is_unit() == false && B.is_unit() == false); // CGF1d Diff(A); // Diff.dec(0,B.qn(0)); // Diff.deriv_ -= B.deriv_; // // return Diff; // } /// a "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0 .. L /// /// @note This is very different from a CGShell which consists of CGFs with same "norm", distributed /// differently between axes. The notion of 1d shell is still useful because we want to compute /// integrals over all functions in the shell at once. /// @note Just like with CGF1d, the axis is embedded into the type template class CGShell1d : public IncableBFSet, public Hashable, public Contractable< CGShell1d > { unsigned int qn_[1]; OriginDerivative<1u> deriv_; bool unit_; //< if true, this is a unit Gaussian (exponent = 0) public: static constexpr auto axis = Axis; /// CGShell1d is a set CGF1d's typedef CGF1d iter_type; typedef IncableBFSet parent_type; /// Default constructor makes a qn=0 shell CGShell1d() : unit_(false) { qn_[0] = 0; } CGShell1d(unsigned int qn) : unit_(false) { qn_[0] = qn; } CGShell1d(unsigned int qn[1]) : unit_(false) { qn_[0] = qn[0]; } CGShell1d(const CGShell1d& source) : Contractable(source), deriv_(source.deriv_), unit_(source.unit_) { qn_[0] = source.qn_[0]; } virtual ~CGShell1d() { } /// assignment CGShell1d& operator=(const CGShell1d& source) { qn_[0] = source.qn_[0]; deriv_ = source.deriv_; unit_ = source.unit_; Contractable::operator=(source); if (!source.valid()) invalidate(); return *this; } const OriginDerivative<1u>& deriv() const { return deriv_; } OriginDerivative<1u>& deriv() { return deriv_; } /// Return a compact label const std::string label() const { // unit *functions* are treated as regular qn-0 functions so that (00|00)^(m) = (unit 0|00)^(m) std::ostringstream oss; auto axis_label = to_string(Axis); axis_label[0] = std::toupper(axis_label[0]); oss << axis_label << qn_[0]; if (deriv_.zero() == false) oss << "_" << deriv_.label(); // I don't handle labels of contracted CGF1d because I don't think I need them // make sure just in case assert(this->contracted() == false); return oss.str(); } /// Returns the number of basis functions in the set (always 1) unsigned int num_bf() const { return qn_[0]+1; }; /// Returns the quantum number (what used to be "angular momentum") unsigned int qn(unsigned int dir=0) const { assert(dir == 0); return qn_[0]; } /// Comparison operator bool operator==(const CGShell1d& a) const { return ( qn_[0] == a.qn_[0] && this->contracted() == a.contracted() && deriv_ == a.deriv_ && unit_ == a.unit_); } /// Implementation of IncableBFSet::inc(). void inc(unsigned int dir, unsigned int c = 1u) { assert(false); } /// Implementation of IncableBFSet::dec(). void dec(unsigned int dir, unsigned int c = 1u) { assert(false); } /// Implements IncableBFSet::norm() unsigned int norm() const { return qn_[0]; } /// Implements Hashable::key() LIBINT2_UINT_LEAST64 key() const { if (is_unit()) return max_key-1; const LIBINT2_UINT_LEAST64 result = ( deriv().key() * 2ul + (this->contracted() ? 1ul : 0ul) ) * max_num_qn + qn_[0]; if (result >= max_key-1) { this->print(std::cout); std::cout << "result,max_key-1 = " << result << "," << max_key-1 << std::endl; assert(result < max_key-1); } return result; } /// The range of keys is [0,max_key). The formula is easily derived by summing (L+1)(L+2)/2 up to CGShell::max_key /// The factor of 2 to account for contracted vs. uncontracted basis functions /// The factor of OriginDerivative::max_key to account for derivatives const static LIBINT2_UINT_LEAST64 max_num_qn = CGShell::max_qn+1; // deriv_key_range = OriginDerivative<1u>::max_key // contracted = 2 (yes or no) // qn_range = max_num_qn // +1 to account for unit function const static LIBINT2_UINT_LEAST64 max_key = OriginDerivative<1u>::max_key * OriginDerivative<1u>::max_key * max_num_qn + 1; /// Print out the content void print(std::ostream& os = std::cout) const { os << "CGShell1d<" << to_string(Axis) << ">: " << label() << std::endl; } /// returns the unit shell (exponent=0, am=0, indicated by unit_=true) static CGShell1d unit() { CGShell1d result; result.unit_ = true; result.uncontract(); return result; } bool is_unit() const { return unit_; } private: /// key_l_offset[L] is the number of all possible CGF1d's with quantum number less than L static std::array key_l_offset; }; #endif #if 0 class SHGF; // forward declaration /// Solid-Harmonic Gaussian Shell class SHGShell : public IncableBFSet, public Hashable, public Contractable { unsigned int qn_[1]; OriginDerivative deriv_; friend SHGShell operator+(const SHGShell& A, const SHGShell& B); friend SHGShell operator-(const SHGShell& A, const SHGShell& B); public: /// As far as SetIterator is concerned, SHGShell is a set of SHGFs typedef SHGF iter_type; typedef IncableBFSet parent_type; /// Default constructor creates an s-type shell SHGShell(); SHGShell(unsigned int qn); SHGShell(const SHGShell&); virtual ~SHGShell(); SHGShell& operator=(const SHGShell&); const OriginDerivative& deriv() const { return deriv_; } OriginDerivative& deriv() { return deriv_; } /// Return a compact label const std::string label() const; /// Returns the number of basis functions in the set unsigned int num_bf() const { return 2*qn_[0]+1; }; /// Returns the angular momentum unsigned int qn(unsigned int m=0) const { return qn_[0]; } /// Comparison operator bool operator==(const SHGShell&) const; /// Implementation of IncableBFSet::inc(). void inc(unsigned int xyz, unsigned int c = 1u); /// Implementation of IncableBFSet::dec(). void dec(unsigned int xyz, unsigned int c = 1u); /// Implements IncableBFSet::norm() unsigned int norm() const; /// Implements Hashable::key() unsigned key() const { return (deriv().key() * 2 + (contracted() ? 1 : 0)) * (max_qn+1) + qn_[0]; } const static unsigned max_qn = LIBINT_CARTGAUSS_MAX_AM; // The range of keys is [0,max_key] const static unsigned max_key = 2 * (max_qn + 1) * OriginDerivative::max_key * 2; // deriv_key_range = 2 // qn_range = max_qn + 1 // puresh_key_range = 2 /// Print out the content void print(std::ostream& os = std::cout) const; }; SHGShell operator+(const SHGShell& A, const SHGShell& B); SHGShell operator-(const SHGShell& A, const SHGShell& B); /// Solid-Harmonic Gaussian Function class SHGF : public IncableBFSet, public Hashable, public Contractable { unsigned int qn_[3]; OriginDerivative deriv_; friend SHGF operator+(const SHGF& A, const SHGF& B); friend SHGF operator-(const SHGF& A, const SHGF& B); public: /// As far as SetIterator is concerned, SHGF is a set of one SHGF typedef SHGF iter_type; typedef IncableBFSet parent_type; /// How to return key //typedef typename Hashable::KeyReturnType KeyReturnType; /// Default constructor makes an s-type Gaussian SHGF(); SHGF(unsigned int qn[3]); SHGF(const SHGF&); SHGF(const ConstructablePolymorphically&); virtual ~SHGF(); /// assignment SHGF& operator=(const SHGF&); const OriginDerivative& deriv() const { return deriv_; } OriginDerivative& deriv() { return deriv_; } /// Return a compact label const std::string label() const; /// Returns the number of basis functions in the set (always 1) unsigned int num_bf() const { return 1; }; /// Returns the angular momentum unsigned int qn(unsigned int xyz) const; /// Comparison operator bool operator==(const SHGF&) const; /// Implementation of IncableBFSet::inc(). void inc(unsigned int xyz, unsigned int c = 1u); /// Implementation of IncableBFSet::dec(). void dec(unsigned int xyz, unsigned int c = 1u); /// Implements IncableBFSet::norm() unsigned int norm() const; /// Implements Hashable::key() unsigned key() const { unsigned nxy = qn_[1] + qn_[2]; unsigned l = nxy + qn_[0]; unsigned key = nxy*(nxy+1)/2 + qn_[2]; return ( deriv().key() * 2 + (contracted() ? 1 : 0)) * max_num_qn + key + key_l_offset.at(l); } /// The range of keys is [0,max_key). The formula is easily derived by summing (L+1)(L+2)/2 up to SHGShell::max_key /// The factor of 2 to account for contracted vs. uncontracted basis functions /// The factor of OriginDerivative::max_key to account for derivatives const static unsigned max_num_qn = ((1 + (SHGShell::max_qn+1)) * (2 + (SHGShell::max_qn+1)) * (3 + (SHGShell::max_qn+1)) /6); const static unsigned max_key = 2 * OriginDerivative::max_key * max_num_qn; /// Print out the content void print(std::ostream& os = std::cout) const; private: /// key_l_offset[L] is the number of all possible SGGFs with angular momentum less than L static unsigned key_l_offset[SHGShell::max_key+2]; }; SHGF operator+(const SHGF& A, const SHGF& B); SHGF operator-(const SHGF& A, const SHGF& B); #endif /** TrivialBFSet defines static member result, which is true if T is a basis function set consisting of 1 function */ template struct TrivialBFSet; template <> struct TrivialBFSet { static const bool result = false; }; template <> struct TrivialBFSet { static const bool result = true; }; template struct TrivialBFSet< CGShell1d > { static const bool result = false; }; template struct TrivialBFSet< CGF1d > { static const bool result = true; }; #if 0 template <> struct TrivialBFSet { static const bool result = false; }; template <> struct TrivialBFSet { static const bool result = true; }; #endif }; #endif libint-2.3.0-beta.3/src/bin/libint/braket.h000066400000000000000000000222141303576675600203330ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_braket_h_ #define _libint2_src_bin_libint_braket_h_ #include #include #include #include #include namespace libint2 { ////////////////////////////////// /** ArrayBraket is a lightweight implementation of Braket concept. BFS specifies the BasisFunctionSet. NP is the number of particles (>= 1). ArrayBraket assumes 1 BFS per particle. */ template class ArrayBraket { public: /// This type typedef ArrayBraket this_type; /// There's no parent typedef struct{} parent_type; /// The iterator through ArrayBraket typedef ArrayBraket iter_type; /// The total # of particles static constexpr auto num_particles = NP; /// The total # of basis functions = # of particles (since 1 bf / particle) static constexpr auto num_bf = NP; typedef BFS bfs_type; typedef bfs_type& bfs_ref; typedef const BFS& bfs_cref; /** This one is a very dangerous constructor -- do not to use it if at all possible. Provided only for compatibility for generic subiterator algorithms */ ArrayBraket(); ArrayBraket(const BFS* braket); ArrayBraket(const vector >& braket); ~ArrayBraket(); /// Comparison function bool operator==(const this_type&) const; /// Returns cref to the i-th function for particle p bfs_cref member(unsigned int p, unsigned int i=0) const; /// Returns ref to the i-th function for particle p bfs_ref member(unsigned int p, unsigned int i=0); /// Returns pointer to the SubIterator for i-th BFS of particle p SubIterator* member_subiter(unsigned int p, unsigned int i=0) const; /// Sets i-th function for particle p void set_member(const BFS&, unsigned int p, unsigned int i=0); /// Sets i-th function for particle p (does a dynamic cast inside) void set_member(const ConstructablePolymorphically&, unsigned int p, unsigned int i=0); /// Returns the number of BFS for particle p unsigned int num_members(unsigned int p) const { assert(p ArrayBraket::ArrayBraket() { #if COMPUTE_SIZE_DIRECTLY size_ = 0; #endif } template ArrayBraket::ArrayBraket(const BFS* braket) { for(int i=0; i ArrayBraket::ArrayBraket(const vector >& braket) { assert(braket.size()==NP); for(unsigned int i=0; i ArrayBraket::~ArrayBraket() {} template bool ArrayBraket::operator==(const ArrayBraket& a) const { for(int i=0; i typename ArrayBraket::bfs_cref ArrayBraket::member(unsigned int p, unsigned int i) const { assert(i==0 && p typename ArrayBraket::bfs_ref ArrayBraket::member(unsigned int p, unsigned int i) { assert(i==0 && p SubIterator* ArrayBraket::member_subiter(unsigned int p, unsigned int i) const { assert(i==0 && p(new SubIteratorBase( member(p,i) ) ); } template void ArrayBraket::set_member(const BFS& f, unsigned int p, unsigned int i) { assert(i==0 && p void ArrayBraket::set_member(const ConstructablePolymorphically& f, unsigned int p, unsigned int i) { assert(i==0 && p LIBINT2_UINT_LEAST64 ArrayBraket::key() const { LIBINT2_UINT_LEAST64 pfac = 1; LIBINT2_UINT_LEAST64 key = 0; for(int p=NP-1; p>=0; p--) { key += pfac*bfs_[p].key(); pfac *= BFS::max_key; } assert(key < this->max_key()); return key; } template LIBINT2_UINT_LEAST64 ArrayBraket::max_key() const { LIBINT2_UINT_LEAST64 max_key = 1; for(int p=NP-1; p>=0; p--) { max_key *= BFS::max_key; } return max_key; } #if COMPUTE_SIZE_DIRECTLY template unsigned int ArrayBraket::size() const { if (size_ > 0) return size_; size_ = 1; if (!TrivialBFSet::result) { for(int p=NP-1; p>=0; p--) { size_ *= bfs_[p].num_bf(); } } return size_; } #endif template void ArrayBraket::reset_cache() { size_ = 0; } /// This is the implementation of the Braket concept used by GenIntegralSet_1_1 // really need to have typedef template! template struct DefaultOnePBraket { /// This defines which Braket implementation to use typedef ArrayBraket Result; }; /// This is the implementation of the Braket concept used by GenIntegralSet_11_11 // really need to have typedef template! template struct DefaultTwoPBraket { /// This defines which Braket implementation to use typedef ArrayBraket Result; }; /////////// /** enumerates types of brakets used for describing two-electron integrals: CBra and CKet are bra and ket in chemists' notation, PBra and PKet are bra and ket in physicists' notation. */ enum BraketType {CBra, CKet, PBra, PKet}; /** BraketPair is a trimmed down version of ArrayBraket specialized for same-particle or different-particle pairs of functions. It is not meant to be ArrayBraket replacement. */ template class BraketPair { public: /// This type typedef BraketPair this_type; typedef BFS bfs_type; /** This one is a very dangerous constructor -- do not to use it if at all possible. Provided only for compatibility for generic subiterator algorithms */ BraketPair(const BFS& f1, const BFS& f2) : bfs_(f1,f2) {} BraketPair(const BraketPair& source) : bfs_(source.bfs_) {} BraketPair& operator=(const BraketPair& rhs) { bfs_ = rhs.bfs_; return *this; } const BFS& operator[](unsigned int i) const { if (i == 0) return bfs_.first; if (i == 1) return bfs_.second; throw std::logic_error("BraketPair::operator[] -- argument out of range"); } /// Comparison function bool operator==(const this_type& rhs) const { return rhs.bfs_ == bfs_; } private: std::pair bfs_; }; /// these objects help to construct BraketPairs namespace braket { /// Physicists bra template BraketPair _pbra(const F& f1, const F& f2) { return BraketPair(f1,f2); } /// Physicists ket template BraketPair _pket(const F& f1, const F& f2) { return BraketPair(f1,f2); } /// Chemists bra template BraketPair _cbra(const F& f1, const F& f2) { return BraketPair(f1,f2); } /// Chemists ket template BraketPair _cket(const F& f1, const F& f2) { return BraketPair(f1,f2); } }; template algebra::Wedge< BraketPair, BraketPair > operator^(const BraketPair& L, const BraketPair& R) { return algebra::make_wedge(L,R); } }; #endif libint-2.3.0-beta.3/src/bin/libint/build_libint.cc000066400000000000000000002334641303576675600216740ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ /** This program produces optimized source code to compute matrix elements (integrals) over Gaussian functions. Integrals are computed using recursive schemes. Generated source code is low-level C++ and can be used from other languages. Edward Valeev Atlanta/Oak Ridge (December 2004 - August 2006) Blacksburg (August 2006 - present) */ #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include using namespace std; using namespace libint2; enum ShellSetType { ShellSetType_Standard = LIBINT_SHELL_SET_STANDARD, ShellSetType_ORCA = LIBINT_SHELL_SET_ORCA }; template struct ShellQuartetSetPredicate { // return true if this set of angular momenta is included static bool value(int la, int lb, int lc, int ld); }; template <> struct ShellQuartetSetPredicate { static bool value(int la, int lb, int lc, int ld) { return la >= lb && lc >= ld && la+lb <= lc+ld; } }; template <> struct ShellQuartetSetPredicate { static bool value(int la, int lb, int lc, int ld) { return la <= lb && lc <= ld && ( la < lc || (la == lc && lb <= ld)); } }; template struct ShellTripletSetPredicate { // return true if this set of angular momenta is included static bool value(int lb, int lc, int cd); }; template <> struct ShellTripletSetPredicate { static bool value(int lb, int lc, int ld) { return lc >= ld; } }; template <> struct ShellTripletSetPredicate { static bool value(int lb, int lc, int ld) { return lc <= ld; } }; #define STUDY_MEMORY_USAGE 0 long living_count = 0; size_t l_to_cgshellsize(size_t l) { return (l+1)*(l+2)/2; } std::string task_label(const std::string& prefix, unsigned int deriv_level) { std::stringstream oss; if (deriv_level == 0) return prefix; else { oss << prefix << deriv_level; return oss.str(); } } /** * Returns n-th token. If n > number of tokens, returns the last one. * @param c_str input string * @param delimiter delimiter/separator character * @param n * @return */ template T token(const char* c_str, char delimiter, std::size_t n = 0) { T result; std::string result_str; // replace all occurences of delimiter in str with whitespaces std::string str(c_str); std::cout << "token<>: str=" << str << std::endl; std::string::size_type pos; while ((pos = str.find(delimiter)) != std::string::npos) { str[pos] = ' '; } // tokenize std::istringstream iss(str); for(size_t i=0; i<=n && !iss.eof(); ++i) iss >> result; return result; } /** * Returns the number of tokens. * @param c_str input string * @param delimiter delimiter/separator character * @return the number of tokens */ inline size_t ntokens(const char* c_str, char delimiter) { size_t n = 1; // replace all occurences of delimiter in str with whitespaces std::string str(c_str); std::cout << "ntokens: str=" << str << std::endl; std::string::size_type pos; while ((pos = str.find(delimiter)) != std::string::npos) { str[pos] = ' '; ++n; } return n; } static void try_main (int argc, char* argv[]); int main(int argc, char* argv[]) { int return_code = 0; try { try_main(argc,argv); } catch(std::exception& a) { cout << endl << " WARNING! Caught a standard exception:" << endl << " " << a.what() << endl << endl; return_code = 1; } catch(...) { cout << endl << " WARNING! Caught an unknown exception" << endl << endl; return_code = 1; } return return_code; } static void print_header(std::ostream& os); static void print_config(std::ostream& os); // Put all configuration-specific API elements in here static void config_to_api(const SafePtr& cparams, SafePtr& iface); #ifdef INCLUDE_ERI #define USE_GENERIC_ERI_BUILD 1 # if !USE_GENERIC_ERI_BUILD static void build_TwoPRep_2b_2k(std::ostream& os, const SafePtr& cparams, SafePtr& iface); # else static void build_TwoPRep_2b_2k(std::ostream& os, const SafePtr& cparams, SafePtr& iface, unsigned int deriv_level); # endif #endif #ifdef INCLUDE_ERI3 static void build_TwoPRep_1b_2k(std::ostream& os, const SafePtr& cparams, SafePtr& iface, unsigned int deriv_level); #endif #ifdef INCLUDE_ERI2 static void build_TwoPRep_1b_1k(std::ostream& os, const SafePtr& cparams, SafePtr& iface, unsigned int deriv_level); #endif #ifdef INCLUDE_G12 static void build_R12kG12_2b_2k(std::ostream& os, const SafePtr& cparams, SafePtr& iface); static void build_R12kG12_2b_2k_separate(std::ostream& os, const SafePtr& cparams, SafePtr& iface); #endif #ifdef INCLUDE_G12DKH static void build_G12DKH_2b_2k(std::ostream& os, const SafePtr& cparams, SafePtr& iface); #endif #ifdef INCLUDE_ONEBODY # if LIBINT_SUPPORT_ONEBODYINTS == 0 # error "change LIBINT_SUPPORT_ONEBODYINTS in global_macros.h to 1 if need 1-body ints" # endif namespace { template struct AuxQuantaType; template <> struct AuxQuantaType { typedef mType type; }; template struct AuxQuantaType { typedef EmptySet type; }; template OperDescrType make_descr(int, int, int) { return OperDescrType(); } template <> CartesianMultipole_Descr<3u> make_descr>(int x, int y, int z) { CartesianMultipole_Descr<3u> result; result.inc(0,x); result.inc(1,y); result.inc(2,z); return result; } } template void build_onebody_1b_1k(std::ostream& os, std::string label, const SafePtr& cparams, SafePtr& iface, unsigned int deriv_level) { // implement overlap as a special case of cartesian emultipole using OperType = typename std::conditional::value,CartesianMultipoleOper<3u>,_OperType>::type; const std::string task = task_label(label, deriv_level); typedef CGShell BFType; typedef typename OperType::Descriptor OperDescrType; typedef GenIntegralSet_1_1::type> Onebody_sh_1_1; vector shells; unsigned int lmax = cparams->max_am(task); for(unsigned int l=0; l<=lmax; l++) { shells.push_back(new BFType(l)); } ImplicitDimensions::set_default_dims(cparams); LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); taskmgr.current(task); iface->to_params(iface->macro_define( std::string("MAX_AM_") + task,lmax)); const auto nullaux = typename Onebody_sh_1_1::AuxIndexType(0u); // // Construct graphs for each desired target integral and // 1) generate source code for the found traversal path // 2) extract all remaining unresolved recurrence relations and // append them to the stack. Such unresolved RRs are RRs applied // to sets of integrals (rather than to individual integrals). // 3) at the end, for each unresolved recurrence relation generate // explicit source code // SafePtr dg(new DirectedGraph); SafePtr strat(new Strategy()); SafePtr tactic(new FirstChoiceTactic); SafePtr context(new CppCodeContext(cparams)); SafePtr memman(new WorstFitMemoryManager()); for(unsigned int la=0; la<=lmax; la++) { for(unsigned int lb=0; lb<=lmax; lb++) { // skip s|s overlap and elecpot integrals -- no need to involve LIBINT here if (deriv_level == 0 && la == 0 && lb == 0 && (std::is_same<_OperType,OverlapOper>::value || std::is_same<_OperType,ElecPotOper>::value ) ) continue; // unroll only if max_am <= cparams->max_am_opt(task) using std::max; const unsigned int max_am = max(la,lb); const bool need_to_optimize = (max_am <= cparams->max_am_opt(task)); const bool need_to_unroll = l_to_cgshellsize(la)*l_to_cgshellsize(lb) <= cparams->unroll_threshold(); const unsigned int unroll_threshold = need_to_optimize && need_to_unroll ? 1000000000 : 1; dg->registry()->unroll_threshold(unroll_threshold); dg->registry()->do_cse(need_to_optimize); dg->registry()->condense_expr(condense_expr(cparams->unroll_threshold(),cparams->max_vector_length()>1)); // Need to accumulate integrals? dg->registry()->accumulate_targets(cparams->accumulate_targets()); // this will hold all target shell sets std::vector< SafePtr > targets; ///////////////////////////////// // loop over operator components ///////////////////////////////// // most important operators have 1 component ... std::vector descrs(1); // operator descriptors // important EXCEPTION: multipole moments if (std::is_same<_OperType,CartesianMultipoleOper<3u>>::value) { // reset descriptors array descrs.resize(0); // parse the label ... 1emultipole means include multipoles of order 0 (overlap) and 1 (dipole) unsigned int max_multipole_order = 0; assert(label != "overlap"); auto key_pos = label.find("emultipole"); assert(key_pos != std::string::npos); std::string tmp = label; tmp.erase(key_pos,std::string::npos); istringstream iss(tmp); iss >> max_multipole_order; assert(max_multipole_order > 0); // iterate over operators and construct their descriptors for(int multipole_order=0; multipole_order<=max_multipole_order; ++multipole_order) { // we iterate over them same way as over cartesian Gaussian shells int x, y, z; FOR_CART(x,y,z,multipole_order) descrs.push_back(make_descr(x,y,z)); END_FOR_CART } } // derivative index is the outermost (slowest running) // operator component is second slowest //////////// // loop over unique derivative index combinations //////////// // NB translational invariance is now handled by CR_DerivGauss CartesianDerivIterator<2> diter(deriv_level); bool last_deriv = false; do { BFType a(la); BFType b(lb); for(unsigned int c=0; c!=2; ++c) { const unsigned int ndir = std::is_same::value ? 3 : 1; for(unsigned int xyz=0; xyz target = Onebody_sh_1_1::Instance(a,b,nullaux,oper); targets.push_back(target); } // loop over operator components last_deriv = diter.last(); if (!last_deriv) diter.next(); } while (!last_deriv); // loop over derivatives // shove all targets on the graph, IN ORDER for(auto t = targets.begin(); t!=targets.end(); ++t) { SafePtr t_ptr = dynamic_pointer_cast(*t); dg->append_target(t_ptr); } // make label that characterizes this set of targets std::string eval_label; { std::ostringstream oss; oss << cparams->api_prefix() << "_" << label; if (deriv_level > 0) oss << "deriv" << deriv_level; BFType a(la); BFType b(lb); oss << "_" << a.label() << "_" << b.label(); eval_label = oss.str(); } std::cout << "working on " << eval_label << " ... "; std::cout.flush(); std::string prefix(cparams->source_directory()); std::deque decl_filenames; std::deque def_filenames; // this will generate code for this targets, and potentially generate code for its prerequisites GenerateCode(dg, context, cparams, strat, tactic, memman, decl_filenames, def_filenames, prefix, eval_label, false); // update max stack size and # of targets const SafePtr& tparams = taskmgr.current().params(); tparams->max_stack_size(max_am, memman->max_memory_used()); tparams->max_ntarget(targets.size()); //os << " Max memory used = " << memman->max_memory_used() << std::endl; // set pointer to the top-level evaluator function ostringstream oss; oss << context->label_to_name(cparams->api_prefix()) << "libint2_build_" << task << "[" << la << "][" << lb << "] = " << context->label_to_name(label_to_funcname(eval_label)) << context->end_of_stat() << endl; iface->to_static_init(oss.str()); // need to declare this function internally for(std::deque::const_iterator i=decl_filenames.begin(); i != decl_filenames.end(); ++i) { oss.str(""); oss << "#include <" << *i << ">" << endl; iface->to_int_iface(oss.str()); } #if DEBUG os << "Max memory used = " << memman->max_memory_used() << endl; #endif dg->reset(); memman->reset(); std::cout << "done" << std::endl; } // end of b loop } // end of a loop } #endif void try_main (int argc, char* argv[]) { std::ostream& os = cout; // First must declare the tasks LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); taskmgr.add("default"); #if defined(LIBINT_MAX_AM_LIST) for(unsigned int d=1; d, \ CartesianMultipoleOper<3u>, \ CartesianMultipoleOper<3u> \ ) #if not BOOST_PP_VARIADICS // no variadic macros? you must MANUALLY specify the number of elements in the tuple here # define BOOST_PP_ONEBODY_TASK_LIST BOOST_PP_TUPLE_TO_LIST( 6, BOOST_PP_ONEBODY_TASK_TUPLE ) # define BOOST_PP_ONEBODY_TASK_OPER_LIST BOOST_PP_TUPLE_TO_LIST( 6, BOOST_PP_ONEBODY_TASK_OPER_TUPLE ) #else # define BOOST_PP_ONEBODY_TASK_LIST BOOST_PP_TUPLE_TO_LIST( BOOST_PP_ONEBODY_TASK_TUPLE ) # define BOOST_PP_ONEBODY_TASK_OPER_LIST BOOST_PP_TUPLE_TO_LIST( BOOST_PP_ONEBODY_TASK_OPER_TUPLE ) #endif for(unsigned int d=0; d<=INCLUDE_ONEBODY; ++d) { #define BOOST_PP_ONEBODY_MCR1(r,data,elem) \ taskmgr.add( task_label(elem,d) ); BOOST_PP_LIST_FOR_EACH ( BOOST_PP_ONEBODY_MCR1, _, BOOST_PP_ONEBODY_TASK_LIST) #undef BOOST_PP_ONEBODY_MCR1 } #endif #ifdef INCLUDE_ERI for(unsigned int d=0; d<=INCLUDE_ERI; ++d) { taskmgr.add( task_label("eri",d) ); } #endif #ifdef INCLUDE_ERI3 for(unsigned int d=0; d<=INCLUDE_ERI3; ++d) { taskmgr.add( task_label("3eri",d) ); } #endif #ifdef INCLUDE_ERI2 for(unsigned int d=0; d<=INCLUDE_ERI2; ++d) { taskmgr.add( task_label("2eri",d) ); } #endif #ifdef INCLUDE_G12 taskmgr.add("r12kg12"); # if !LIBINT_USE_COMPOSITE_EVALUATORS taskmgr.add("r12_0_g12"); taskmgr.add("r12_2_g12"); # endif #endif #ifdef INCLUDE_GENG12 taskmgr.add("geng12"); #endif #ifdef INCLUDE_G12DKH taskmgr.add("g12dkh"); #endif // use default parameters SafePtr cparams(new CompilationParameters); cparams->max_am("default",LIBINT_MAX_AM); cparams->max_am_opt("default",LIBINT_OPT_AM); #if defined(LIBINT_MAX_AM_LIST) for(unsigned int d=0; dmax_am( task_label("default", d), token(LIBINT_MAX_AM_LIST,',',d)); } #endif #if defined(LIBINT_OPT_AM_LIST) for(unsigned int d=0; dmax_am_opt( task_label("default", d), token(LIBINT_OPT_AM_LIST,',',d)); } #endif cparams->num_bf("default",4); #ifdef INCLUDE_ONEBODY for(unsigned int d=0; d<=INCLUDE_ONEBODY; ++d) { #if defined(ONEBODY_MAX_AM_LIST) # define BOOST_PP_ONEBODY_MCR2(r,data,elem) \ cparams->max_am( task_label(elem, d), token(ONEBODY_MAX_AM_LIST,',',d)); BOOST_PP_LIST_FOR_EACH ( BOOST_PP_ONEBODY_MCR2, _, BOOST_PP_ONEBODY_TASK_LIST) # undef BOOST_PP_ONEBODY_MCR2 #elif defined(ONEBODY_MAX_AM) # define BOOST_PP_ONEBODY_MCR3(r,data,elem) \ cparams->max_am( task_label(elem, d), ONEBODY_MAX_AM); BOOST_PP_LIST_FOR_EACH ( BOOST_PP_ONEBODY_MCR3, _, BOOST_PP_ONEBODY_TASK_LIST) # undef BOOST_PP_ONEBODY_MCR3 #endif #if defined(ONEBODY_OPT_AM_LIST) # define BOOST_PP_ONEBODY_MCR4(r,data,elem) \ cparams->max_am_opt( task_label(elem, d) ,token(ONEBODY_OPT_AM_LIST,',',d)); BOOST_PP_LIST_FOR_EACH ( BOOST_PP_ONEBODY_MCR4, _, BOOST_PP_ONEBODY_TASK_LIST) # undef BOOST_PP_ONEBODY_MCR4 #elif defined(ONEBODY_OPT_AM) # define BOOST_PP_ONEBODY_MCR5(r,data,elem) \ cparams->max_am_opt( task_label(elem, d) , ONEBODY_OPT_AM); BOOST_PP_LIST_FOR_EACH ( BOOST_PP_ONEBODY_MCR5, _, BOOST_PP_ONEBODY_TASK_LIST) # undef BOOST_PP_ONEBODY_MCR5 #endif } for(unsigned int d=0; d<=INCLUDE_ONEBODY; ++d) { #define BOOST_PP_ONEBODY_MCR6(r,data,elem) \ cparams->num_bf(task_label(elem, d), 2); BOOST_PP_LIST_FOR_EACH ( BOOST_PP_ONEBODY_MCR6, _, BOOST_PP_ONEBODY_TASK_LIST) # undef BOOST_PP_ONEBODY_MCR6 } #endif // INCLUDE_ONEBODY #ifdef INCLUDE_ERI for(unsigned int d=0; d<=INCLUDE_ERI; ++d) { #if defined(ERI_MAX_AM_LIST) cparams->max_am( task_label("eri", d), token(ERI_MAX_AM_LIST,',',d)); #elif defined(ERI_MAX_AM) cparams->max_am( task_label("eri", d), ERI_MAX_AM); #endif #if defined(ERI_OPT_AM_LIST) cparams->max_am_opt( task_label("eri", d) ,token(ERI_OPT_AM_LIST,',',d)); #elif defined(ERI_OPT_AM) cparams->max_am_opt( task_label("eri", d) , ERI_OPT_AM); #endif } for(unsigned int d=0; d<=INCLUDE_ERI; ++d) { cparams->num_bf(task_label("eri", d), 4); } #endif #ifdef INCLUDE_ERI3 for(unsigned int d=0; d<=INCLUDE_ERI3; ++d) { #if defined(ERI3_MAX_AM_LIST) cparams->max_am( task_label("3eri", d), token(ERI3_MAX_AM_LIST,',',d)); #elif defined(ERI3_MAX_AM) cparams->max_am( task_label("3eri", d), ERI3_MAX_AM); #endif #if defined(ERI3_OPT_AM_LIST) cparams->max_am_opt( task_label("3eri", d) ,token(ERI3_OPT_AM_LIST,',',d)); #elif defined(ERI3_OPT_AM) cparams->max_am_opt( task_label("3eri", d) , ERI3_OPT_AM); #endif #if defined(LIBINT_MAX_AM_LIST) cparams->max_am( task_label("3eri", d), cparams->max_am(task_label("default", d)), 1 ); cparams->max_am( task_label("3eri", d), cparams->max_am(task_label("default", d)), 2 ); #else cparams->max_am( task_label("3eri", d), cparams->max_am("default"), 1 ); cparams->max_am( task_label("3eri", d), cparams->max_am("default"), 2 ); #endif } for(unsigned int d=0; d<=INCLUDE_ERI3; ++d) { cparams->num_bf( task_label("3eri", d) ,3); } #endif #ifdef INCLUDE_ERI2 for(unsigned int d=0; d<=INCLUDE_ERI2; ++d) { #if defined(ERI2_MAX_AM_LIST) cparams->max_am( task_label("2eri", d), token(ERI2_MAX_AM_LIST,',',d)); #elif defined(ERI2_MAX_AM) cparams->max_am( task_label("2eri", d), ERI2_MAX_AM); #endif #if defined(ERI2_OPT_AM_LIST) cparams->max_am_opt( task_label("2eri", d) ,token(ERI2_OPT_AM_LIST,',',d)); #elif defined(ERI2_OPT_AM) cparams->max_am_opt( task_label("2eri", d) , ERI2_OPT_AM); #endif } for(unsigned int d=0; d<=INCLUDE_ERI2; ++d) { cparams->num_bf( task_label("2eri", d) ,2); } #endif #ifdef INCLUDE_G12 # ifndef G12_MAX_AM # define LIBINT_MAX_AM G12_MAX_AM # endif # ifndef G12_OPT_AM # define LIBINT_OPT_AM G12_OPT_AM # endif cparams->max_am("r12kg12",G12_MAX_AM); cparams->max_am_opt("r12kg12",G12_OPT_AM); cparams->num_bf("r12kg12", 4); # if !LIBINT_USE_COMPOSITE_EVALUATORS cparams->max_am("r12_0_g12",G12_MAX_AM); cparams->max_am_opt("r12_0_g12",G12_OPT_AM); cparams->num_bf("r12_0_g12", 4); cparams->max_am("r12_2_g12",G12_MAX_AM); cparams->max_am_opt("r12_2_g12",G12_OPT_AM); cparams->num_bf("r12_2_g12", 4); # endif #endif #ifdef INCLUDE_G12DKH # ifndef G12DKH_MAX_AM # define LIBINT_MAX_AM G12DKH_MAX_AM # endif # ifndef G12DKH_OPT_AM # define LIBINT_OPT_AM G12DKH_OPT_AM # endif cparams->max_am("g12dkh",G12DKH_MAX_AM); cparams->max_am_opt("g12dkh",G12DKH_OPT_AM); #endif #if LIBINT_ENABLE_UNROLLING cparams->unroll_threshold(LIBINT_ENABLE_UNROLLING); #endif #ifdef LIBINT_VECTOR_LENGTH cparams->max_vector_length(LIBINT_VECTOR_LENGTH); #endif #ifdef LIBINT_VECTOR_METHOD { const std::string token("line"); const bool vectorize_by_line = (token == LIBINT_VECTOR_METHOD); cparams->vectorize_by_line(vectorize_by_line); } #endif #ifdef LIBINT_ALIGN_SIZE cparams->align_size(LIBINT_ALIGN_SIZE); #endif #if LIBINT_FLOP_COUNT cparams->count_flops(true); #endif #if LIBINT_PROFILE cparams->profile(true); #endif #if LIBINT_ACCUM_INTS cparams->accumulate_targets(true); #else cparams->accumulate_targets(false); #endif #if LIBINT_CONTRACTED_INTS cparams->contracted_targets(true); CGShell::set_contracted_default_value(true); #else cparams->contracted_targets(false); CGShell::set_contracted_default_value(false); #endif #ifdef LIBINT_USER_DEFINED_REAL { const std::string realtype(LIBINT_USER_DEFINED_REAL); cparams->realtype(realtype); } #endif #ifdef LIBINT_API_PREFIX { const std::string api_prefix(LIBINT_API_PREFIX); cparams->api_prefix(api_prefix); } #endif #ifdef LIBINT_SINGLE_EVALTYPE { cparams->single_evaltype(true); } #else throw std::runtime_error("Cannot generate specialized evaluator types yet"); #endif // initialize code context to produce library API SafePtr icontext(new CppCodeContext(cparams)); // initialize object to generate interface SafePtr iface(new Libint2Iface(cparams,icontext)); print_header(os); print_config(os); // transfer some configuration parameters to the generated library API iface->to_params(iface->macro_define("USE_COMPOSITE_EVALUATORS",LIBINT_USE_COMPOSITE_EVALUATORS)); iface->to_params(iface->macro_define("CARTGAUSS_MAX_AM",LIBINT_CARTGAUSS_MAX_AM)); iface->to_params(iface->macro_define("CGSHELL_ORDERING",LIBINT_CGSHELL_ORDERING)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_STANDARD",LIBINT_CGSHELL_ORDERING_STANDARD)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_INTV3",LIBINT_CGSHELL_ORDERING_INTV3)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_GAMESS",LIBINT_CGSHELL_ORDERING_GAMESS)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_ORCA",LIBINT_CGSHELL_ORDERING_ORCA)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_BAGEL",LIBINT_CGSHELL_ORDERING_BAGEL)); iface->to_params(iface->macro_define("SHELLQUARTET_SET",LIBINT_SHELL_SET)); iface->to_params(iface->macro_define("SHELLQUARTET_SET_STANDARD",LIBINT_SHELL_SET_STANDARD)); iface->to_params(iface->macro_define("SHELLQUARTET_SET_ORCA",LIBINT_SHELL_SET_ORCA)); #if defined(LIBINT_MAX_AM_LIST) for(unsigned int d=0; d 0) oss << d; iface->to_params(iface->macro_define(oss.str(),token(LIBINT_MAX_AM_LIST,',',d))); } { std::ostringstream oss; oss << "MAX_AM_default"; if (d > 0) oss << d; iface->to_params(iface->macro_define(oss.str(),token(LIBINT_MAX_AM_LIST,',',d))); } } #else iface->to_params(iface->macro_define("MAX_AM",LIBINT_MAX_AM)); iface->to_params(iface->macro_define("MAX_AM_default",LIBINT_MAX_AM)); #endif cparams->print(os); #ifdef INCLUDE_ONEBODY for(unsigned int d=0; d<=INCLUDE_ONEBODY; ++d) { # define BOOST_PP_ONEBODY_MCR7(r,data,i,elem) \ build_onebody_1b_1k< BOOST_PP_LIST_AT (BOOST_PP_ONEBODY_TASK_OPER_LIST, i) >(os,elem,cparams,iface,d); BOOST_PP_LIST_FOR_EACH_I ( BOOST_PP_ONEBODY_MCR7, _, BOOST_PP_ONEBODY_TASK_LIST) # undef BOOST_PP_ONEBODY_MCR7 } #endif #ifdef INCLUDE_ERI # if !USE_GENERIC_ERI_BUILD build_TwoPRep_2b_2k(os,cparams,iface); # else for(unsigned int d=0; d<=INCLUDE_ERI; ++d) { build_TwoPRep_2b_2k(os,cparams,iface,d); } # endif #endif #ifdef INCLUDE_ERI3 for(unsigned int d=0; d<=INCLUDE_ERI3; ++d) { build_TwoPRep_1b_2k(os,cparams,iface,d); } # if ERI3_PURE_SH iface->to_params(iface->macro_define("ERI3_PURE_SH",1)); # endif #endif #ifdef INCLUDE_ERI2 for(unsigned int d=0; d<=INCLUDE_ERI2; ++d) { build_TwoPRep_1b_1k(os,cparams,iface,d); } # if ERI2_PURE_SH iface->to_params(iface->macro_define("ERI2_PURE_SH",1)); # endif #endif #ifdef INCLUDE_G12 # if LIBINT_USE_COMPOSITE_EVALUATORS build_R12kG12_2b_2k(os,cparams,iface); # else build_R12kG12_2b_2k_separate(os,cparams,iface); # endif #endif #ifdef INCLUDE_G12DKH build_G12DKH_2b_2k(os,cparams,iface); #endif // Generate code for the set-level RRs std::deque decl_filenames, def_filenames; generate_rr_code(os,cparams, decl_filenames, def_filenames); #if DEBUG // print out the external symbols found for each task typedef LibraryTaskManager::TasksCIter tciter; const tciter tend = taskmgr.plast(); for(tciter t=taskmgr.first(); t!=tend; ++t) { const SafePtr tsymbols = t->symbols(); typedef TaskExternSymbols::SymbolList SymbolList; const SymbolList& symbols = tsymbols->symbols(); // print out the labels std::cout << "Recovered labels for task " << t->label() << std::endl; typedef SymbolList::const_iterator citer; citer end = symbols.end(); for(citer s=symbols.begin(); s!=end; ++s) std::cout << *s << std::endl; } #endif // transfer some library configuration to library API config_to_api(cparams,iface); os << "Compilation finished. Goodbye." << endl; } void print_header(std::ostream& os) { os << "----------------------------------------------" << endl; os << " build_libint2: optimizing integrals compiler " << endl; os << " by Edward F. Valeev " << endl; os << " and ideas by countless others " << endl; os << "----------------------------------------------" << endl << endl; } void print_config(std::ostream& os) { #ifdef INCLUDE_ONEBODY os << "Will support one-body integrals"; if (INCLUDE_ONEBODY > 0) os << "(deriv order = " << INCLUDE_ONEBODY << ")"; os << endl; #endif #ifdef INCLUDE_ERI os << "Will support ERI"; if (INCLUDE_ERI > 0) os << "(deriv order = " << INCLUDE_ERI << ")"; os << endl; #endif #ifdef INCLUDE_ERI3 os << "Will support 3-center ERI"; if (INCLUDE_ERI3 > 0) os << "(deriv order = " << INCLUDE_ERI3 << ")"; os << endl; #endif #ifdef INCLUDE_ERI2 os << "Will support 2-center ERI"; if (INCLUDE_ERI2 > 0) os << "(deriv order = " << INCLUDE_ERI2 << ")"; os << endl; #endif #ifdef INCLUDE_G12 os << "Will support G12 (commutators = "; # if SUPPORT_T1G12 os << "yes"; # else os << "false"; # endif os << ")" << endl; #endif #ifdef INCLUDE_G12DKH os << "Will support G12DKH" << endl; #endif } #ifdef INCLUDE_ERI void build_TwoPRep_2b_2k(std::ostream& os, const SafePtr& cparams, SafePtr& iface, unsigned int deriv_level) { const std::string task = task_label("eri", deriv_level); typedef TwoPRep_11_11_sq TwoPRep_sh_11_11; vector shells; unsigned int lmax = cparams->max_am(task); for(unsigned int l=0; l<=lmax; l++) { shells.push_back(new CGShell(l)); } ImplicitDimensions::set_default_dims(cparams); LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); taskmgr.current(task); iface->to_params(iface->macro_define( std::string("MAX_AM_") + task,lmax)); // // Construct graphs for each desired target integral and // 1) generate source code for the found traversal path // 2) extract all remaining unresolved recurrence relations and // append them to the stack. Such unresolved RRs are RRs applied // to sets of integrals (rather than to individual integrals). // 3) at the end, for each unresolved recurrence relation generate // explicit source code // SafePtr dg_xxxx(new DirectedGraph); SafePtr strat(new Strategy()); SafePtr context(new CppCodeContext(cparams)); SafePtr memman(new WorstFitMemoryManager()); for(unsigned int la=0; la<=lmax; la++) { for(unsigned int lb=0; lb<=lmax; lb++) { for(unsigned int lc=0; lc<=lmax; lc++) { for(unsigned int ld=0; ld<=lmax; ld++) { if (!ShellQuartetSetPredicate(LIBINT_SHELL_SET)>::value(la,lb,lc,ld)) continue; //SafePtr tactic(new ParticleDirectionTactic(la+lb > lc+ld ? false : true)); SafePtr tactic(new FourCenter_OS_Tactic(la, lb, lc, ld)); #if STUDY_MEMORY_USAGE const int lim = 1; if (! (la == lim && lb == lim && lc == lim && ld == lim) ) continue; #endif // unroll only if max_am <= cparams->max_am_opt(task) using std::max; const unsigned int max_am = max(max(la,lb),max(lc,ld)); const bool need_to_optimize = (max_am <= cparams->max_am_opt(task)); const bool need_to_unroll = l_to_cgshellsize(la)*l_to_cgshellsize(lb)* l_to_cgshellsize(lc)*l_to_cgshellsize(ld) <= cparams->unroll_threshold(); const unsigned int unroll_threshold = need_to_optimize && need_to_unroll ? 1000000000 : 1; dg_xxxx->registry()->unroll_threshold(unroll_threshold); dg_xxxx->registry()->do_cse(need_to_optimize); dg_xxxx->registry()->condense_expr(condense_expr(cparams->unroll_threshold(),cparams->max_vector_length()>1)); //dg_xxxx->registry()->condense_expr(true); // Need to accumulate integrals? dg_xxxx->registry()->accumulate_targets(cparams->accumulate_targets()); // need to profile? if (cparams->profile()) { dg_xxxx->registry()->current_timer(0); } //////////// // loop over unique derivative index combinations //////////// // NB translational invariance is now handled by CR_DerivGauss CartesianDerivIterator<4> diter(deriv_level); std::vector< SafePtr > targets; bool last_deriv = false; do { CGShell a(la); CGShell b(lb); CGShell c(lc); CGShell d(ld); for(unsigned int i=0; i<4; ++i) { for(unsigned int xyz=0; xyz<3; ++xyz) { if (i == 0) a.deriv().inc(xyz, (*diter).at(3 * i + xyz)); if (i == 1) b.deriv().inc(xyz, (*diter).at(3 * i + xyz)); if (i == 2) c.deriv().inc(xyz, (*diter).at(3 * i + xyz)); if (i == 3) d.deriv().inc(xyz, (*diter).at(3 * i + xyz)); } } SafePtr abcd = TwoPRep_sh_11_11::Instance(a,b,c,d,mType(0u)); targets.push_back(abcd); last_deriv = diter.last(); if (!last_deriv) diter.next(); } while (!last_deriv); // append all derivatives as targets to the graph for(std::vector< SafePtr >::const_iterator t=targets.begin(); t != targets.end(); ++t) { SafePtr t_ptr = dynamic_pointer_cast(*t); dg_xxxx->append_target(t_ptr); } // make label that characterizes this set of targets // use the label of the nondifferentiated integral as a base std::string abcd_label; { CGShell a(la); CGShell b(lb); CGShell c(lc); CGShell d(ld); SafePtr abcd = TwoPRep_sh_11_11::Instance(a,b,c,d,mType(0u)); abcd_label = abcd->label(); } // + derivative level (if deriv_level > 0) std::string label; { label = cparams->api_prefix(); if (deriv_level != 0) { std::ostringstream oss; oss << "deriv" << deriv_level; label += oss.str(); } label += abcd_label; } std::cout << "working on " << label << " ... "; std::cout.flush(); std::string prefix(cparams->source_directory()); std::deque decl_filenames; std::deque def_filenames; // this will generate code for these targets, and potentially generate code for its prerequisites GenerateCode(dg_xxxx, context, cparams, strat, tactic, memman, decl_filenames, def_filenames, prefix, label, false); // update max stack size and # of targets const SafePtr& tparams = taskmgr.current().params(); tparams->max_stack_size(max_am, memman->max_memory_used()); tparams->max_ntarget(targets.size()); //os << " Max memory used = " << memman->max_memory_used() << std::endl; // set pointer to the top-level evaluator function ostringstream oss; oss << context->label_to_name(cparams->api_prefix()) << "libint2_build_" << task << "[" << la << "][" << lb << "][" << lc << "][" << ld <<"] = " << context->label_to_name(label_to_funcname(label)) << context->end_of_stat() << endl; iface->to_static_init(oss.str()); // need to declare this function internally for(std::deque::const_iterator i=decl_filenames.begin(); i != decl_filenames.end(); ++i) { oss.str(""); oss << "#include <" << *i << ">" << endl; iface->to_int_iface(oss.str()); } #if DEBUG os << "Max memory used = " << memman->max_memory_used() << endl; #endif dg_xxxx->reset(); memman->reset(); std::cout << "done" << std::endl; } // end of d loop } // end of c loop } // end of b loop } // end of a loop } #endif // INCLUDE_ERI #ifdef INCLUDE_ERI3 void build_TwoPRep_1b_2k(std::ostream& os, const SafePtr& cparams, SafePtr& iface, unsigned int deriv_level) { const std::string task = task_label("3eri", deriv_level); typedef TwoPRep_11_11_sq TwoPRep_sh_11_11; vector shells; const unsigned int lmax = cparams->max_am(task); const unsigned int lmax_default = const_cast(cparams.get())->max_am(task, 1); for(unsigned int l=0; l<=lmax; l++) { shells.push_back(new CGShell(l)); } ImplicitDimensions::set_default_dims(cparams); LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); taskmgr.current(task); iface->to_params(iface->macro_define( std::string("MAX_AM_") + task,lmax)); // // Construct graphs for each desired target integral and // 1) generate source code for the found traversal path // 2) extract all remaining unresolved recurrence relations and // append them to the stack. Such unresolved RRs are RRs applied // to sets of integrals (rather than to individual integrals). // 3) at the end, for each unresolved recurrence relation generate // explicit source code // SafePtr dg_xxx(new DirectedGraph); SafePtr strat(new Strategy()); SafePtr context(new CppCodeContext(cparams)); SafePtr memman(new WorstFitMemoryManager()); for(unsigned int lbra=0; lbra<=lmax; lbra++) { for(unsigned int lc=0; lc<=lmax_default; lc++) { for(unsigned int ld=0; ld<=lmax_default; ld++) { // eliminate some cases depending on the desired convention if (!ShellTripletSetPredicate(LIBINT_SHELL_SET)>::value(lbra,lc,ld)) continue; // I will use 4-center recurrence relations and integrals, and have one center carry an s function // unfortunately, depending on the direction in which the build goes it must be A(0) or B(1) const unsigned int dummy_center = (LIBINT_SHELL_SET == LIBINT_SHELL_SET_ORCA) ? 0 : 1; //SafePtr tactic(new ParticleDirectionTactic(lbra > lc+ld ? false : true)); SafePtr tactic(new FourCenter_OS_Tactic(dummy_center==0?0:lbra, dummy_center==1?0:lbra, lc, ld)); #if STUDY_MEMORY_USAGE const int lim = 1; if (! (lbra == lim && lc == lim && ld == lim) ) continue; #endif // unroll only if max_am <= cparams->max_am_opt(task) using std::max; const unsigned int max_am = max(max(lc,ld),lbra); const bool need_to_optimize = (max_am <= cparams->max_am_opt(task)); const bool need_to_unroll = l_to_cgshellsize(lbra)* l_to_cgshellsize(lc)* l_to_cgshellsize(ld) <= cparams->unroll_threshold(); const unsigned int unroll_threshold = need_to_optimize && need_to_unroll ? 1000000000 : 1; dg_xxx->registry()->unroll_threshold(unroll_threshold); dg_xxx->registry()->do_cse(need_to_optimize); dg_xxx->registry()->condense_expr(condense_expr(cparams->unroll_threshold(),cparams->max_vector_length()>1)); //dg_xxx->registry()->condense_expr(true); // Need to accumulate integrals? dg_xxx->registry()->accumulate_targets(cparams->accumulate_targets()); //////////// // loop over unique derivative index combinations //////////// // NB translational invariance is now handled by CR_DerivGauss CartesianDerivIterator<3> diter(deriv_level); std::vector< SafePtr > targets; bool last_deriv = false; do { CGShell a = (dummy_center == 0) ? CGShell::unit() : CGShell(lbra); CGShell b = (dummy_center == 1) ? CGShell::unit() : CGShell(lbra); CGShell c(lc); CGShell d(ld); #if ERI3_PURE_SH if (dummy_center == 1 && deriv_level == 0) a.pure_sh(true); if (dummy_center == 0 && deriv_level == 0) b.pure_sh(true); #endif unsigned int center = 0; for(unsigned int i=0; i<4; ++i) { if (i == dummy_center) continue; for(unsigned int xyz=0; xyz<3; ++xyz) { if (i == 0) a.deriv().inc(xyz, (*diter).at(3 * center + xyz)); if (i == 1) b.deriv().inc(xyz, (*diter).at(3 * center + xyz)); if (i == 2) c.deriv().inc(xyz, (*diter).at(3 * center + xyz)); if (i == 3) d.deriv().inc(xyz, (*diter).at(3 * center + xyz)); } ++center; } // use 4-center integrals SafePtr abcd = TwoPRep_sh_11_11::Instance(a,b,c,d,mType(0u)); targets.push_back(abcd); last_deriv = diter.last(); if (!last_deriv) diter.next(); } while (!last_deriv); // append all derivatives as targets to the graph for(std::vector< SafePtr >::const_iterator t=targets.begin(); t != targets.end(); ++t) { SafePtr t_ptr = dynamic_pointer_cast(*t); dg_xxx->append_target(t_ptr); } // make label that characterizes this set of targets // use the label of the nondifferentiated integral as a base std::string abcd_label; { CGShell a = (dummy_center == 0) ? CGShell::unit() : CGShell(lbra); CGShell b = (dummy_center == 1) ? CGShell::unit() : CGShell(lbra); CGShell c(lc); CGShell d(ld); #if ERI3_PURE_SH if (dummy_center == 1 && deriv_level == 0) a.pure_sh(true); if (dummy_center == 0 && deriv_level == 0) b.pure_sh(true); #endif SafePtr abcd = TwoPRep_sh_11_11::Instance(a,b,c,d,mType(0u)); abcd_label = abcd->label(); } // + derivative level (if deriv_level > 0) std::string label; { label = cparams->api_prefix(); if (deriv_level != 0) { std::ostringstream oss; oss << "deriv" << deriv_level; label += oss.str(); } label += "eri3"; label += abcd_label; } std::cout << "working on " << label << " ... "; std::cout.flush(); std::string prefix(cparams->source_directory()); std::deque decl_filenames; std::deque def_filenames; // this will generate code for this targets, and potentially generate code for its prerequisites GenerateCode(dg_xxx, context, cparams, strat, tactic, memman, decl_filenames, def_filenames, prefix, label, false); // update max stack size and # of targets const SafePtr& tparams = taskmgr.current().params(); tparams->max_stack_size(max_am, memman->max_memory_used()); tparams->max_ntarget(targets.size()); //os << " Max memory used = " << memman->max_memory_used() << std::endl; // set pointer to the top-level evaluator function ostringstream oss; oss << context->label_to_name(cparams->api_prefix()) << "libint2_build_" << task << "[" << lbra << "][" << lc << "][" << ld << "] = " << context->label_to_name(label_to_funcname(label)) << context->end_of_stat() << endl; iface->to_static_init(oss.str()); // need to declare this function internally for(std::deque::const_iterator i=decl_filenames.begin(); i != decl_filenames.end(); ++i) { oss.str(""); oss << "#include <" << *i << ">" << endl; iface->to_int_iface(oss.str()); } #if DEBUG os << "Max memory used = " << memman->max_memory_used() << endl; #endif dg_xxx->reset(); memman->reset(); } // end of d loop } // end of c loop } // end of bra loop } #endif // INCLUDE_ERI3 #ifdef INCLUDE_ERI2 void build_TwoPRep_1b_1k(std::ostream& os, const SafePtr& cparams, SafePtr& iface, unsigned int deriv_level) { const std::string task = task_label("2eri", deriv_level); typedef TwoPRep_11_11_sq TwoPRep_sh_11_11; vector shells; unsigned int lmax = cparams->max_am(task); for(unsigned int l=0; l<=lmax; l++) { shells.push_back(new CGShell(l)); } ImplicitDimensions::set_default_dims(cparams); LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); taskmgr.current(task); iface->to_params(iface->macro_define( std::string("MAX_AM_") + task,lmax)); // // Construct graphs for each desired target integral and // 1) generate source code for the found traversal path // 2) extract all remaining unresolved recurrence relations and // append them to the stack. Such unresolved RRs are RRs applied // to sets of integrals (rather than to individual integrals). // 3) at the end, for each unresolved recurrence relation generate // explicit source code // SafePtr dg_xxx(new DirectedGraph); SafePtr strat(new Strategy()); SafePtr context(new CppCodeContext(cparams)); SafePtr memman(new WorstFitMemoryManager()); for(unsigned int lbra=0; lbra<=lmax; lbra++) { for(unsigned int lket=0; lket<=lmax; lket++) { // I will use 4-center recurrence relations and integrals, and have two centers carry an s function // unfortunately, depending on the direction in which the build goes it must be A(0) and C(2) or B(1) and D(3) const unsigned int dummy_center1 = (LIBINT_SHELL_SET == LIBINT_SHELL_SET_ORCA) ? 0 : 1; const unsigned int dummy_center2 = (LIBINT_SHELL_SET == LIBINT_SHELL_SET_ORCA) ? 2 : 3; //SafePtr tactic(new ParticleDirectionTactic(lbra > lket ? false : true)); SafePtr tactic(new FourCenter_OS_Tactic(dummy_center1==0?0:lbra, dummy_center1==1?0:lbra, dummy_center2==2?0:lket, dummy_center2==3?0:lket)); #if STUDY_MEMORY_USAGE const int lim = 1; if (! (lbra == lim && lket == lim) ) continue; #endif // unroll only if max_am <= cparams->max_am_opt(task) using std::max; const unsigned int max_am = max(lbra,lket); const bool need_to_optimize = (max_am <= cparams->max_am_opt(task)); const bool need_to_unroll = l_to_cgshellsize(lbra)* l_to_cgshellsize(lket) <= cparams->unroll_threshold(); const unsigned int unroll_threshold = need_to_optimize && need_to_unroll ? 1000000000 : 1; dg_xxx->registry()->unroll_threshold(unroll_threshold); dg_xxx->registry()->do_cse(need_to_optimize); dg_xxx->registry()->condense_expr(condense_expr(cparams->unroll_threshold(),cparams->max_vector_length()>1)); // Need to accumulate integrals? dg_xxx->registry()->accumulate_targets(cparams->accumulate_targets()); //////////// // loop over unique derivative index combinations //////////// // NB translational invariance is now handled by CR_DerivGauss CartesianDerivIterator<2> diter(deriv_level); std::vector< SafePtr > targets; bool last_deriv = false; do { CGShell a = (dummy_center1 == 0) ? CGShell::unit() : CGShell(lbra); CGShell b = (dummy_center1 == 1) ? CGShell::unit() : CGShell(lbra); CGShell c = (dummy_center2 == 2) ? CGShell::unit() : CGShell(lket); CGShell d = (dummy_center2 == 3) ? CGShell::unit() : CGShell(lket); #if ERI2_PURE_SH if (dummy_center1 == 1 && deriv_level == 0) a.pure_sh(true); if (dummy_center1 == 0 && deriv_level == 0) b.pure_sh(true); if (dummy_center2 == 3 && deriv_level == 0) c.pure_sh(true); if (dummy_center2 == 2 && deriv_level == 0) d.pure_sh(true); #endif unsigned int center = 0; for(unsigned int i=0; i<4; ++i) { if (i == dummy_center1 || i == dummy_center2) continue; for(unsigned int xyz=0; xyz<3; ++xyz) { if (i == 0) a.deriv().inc(xyz, (*diter).at(3 * center + xyz)); if (i == 1) b.deriv().inc(xyz, (*diter).at(3 * center + xyz)); if (i == 2) c.deriv().inc(xyz, (*diter).at(3 * center + xyz)); if (i == 3) d.deriv().inc(xyz, (*diter).at(3 * center + xyz)); } ++center; } // use 4-center integrals SafePtr abcd = TwoPRep_sh_11_11::Instance(a,b,c,d,mType(0u)); targets.push_back(abcd); last_deriv = diter.last(); if (!last_deriv) diter.next(); } while (!last_deriv); // append all derivatives as targets to the graph for(std::vector< SafePtr >::const_iterator t=targets.begin(); t != targets.end(); ++t) { SafePtr t_ptr = dynamic_pointer_cast(*t); dg_xxx->append_target(t_ptr); } // make label that characterizes this set of targets // use the label of the nondifferentiated integral as a base std::string abcd_label; { CGShell a = (dummy_center1 == 0) ? CGShell::unit() : CGShell(lbra); CGShell b = (dummy_center1 == 1) ? CGShell::unit() : CGShell(lbra); CGShell c = (dummy_center2 == 2) ? CGShell::unit() : CGShell(lket); CGShell d = (dummy_center2 == 3) ? CGShell::unit() : CGShell(lket); #if ERI2_PURE_SH if (dummy_center1 == 1 && deriv_level == 0) a.pure_sh(true); if (dummy_center1 == 0 && deriv_level == 0) b.pure_sh(true); if (dummy_center2 == 3 && deriv_level == 0) c.pure_sh(true); if (dummy_center2 == 2 && deriv_level == 0) d.pure_sh(true); #endif SafePtr abcd = TwoPRep_sh_11_11::Instance(a,b,c,d,mType(0u)); abcd_label = abcd->label(); } // + derivative level (if deriv_level > 0) std::string label; { label = cparams->api_prefix(); if (deriv_level != 0) { std::ostringstream oss; oss << "deriv" << deriv_level; label += oss.str(); } label += "eri2"; label += abcd_label; } std::cout << "working on " << label << " ... "; std::cout.flush(); std::string prefix(cparams->source_directory()); std::deque decl_filenames; std::deque def_filenames; // this will generate code for this targets, and potentially generate code for its prerequisites GenerateCode(dg_xxx, context, cparams, strat, tactic, memman, decl_filenames, def_filenames, prefix, label, false); // update max stack size and # of targets const SafePtr& tparams = taskmgr.current().params(); tparams->max_stack_size(max_am, memman->max_memory_used()); tparams->max_ntarget(targets.size()); //os << " Max memory used = " << memman->max_memory_used() << std::endl; // set pointer to the top-level evaluator function ostringstream oss; oss << context->label_to_name(cparams->api_prefix()) << "libint2_build_" << task << "[" << lbra << "][" << lket << "] = " << context->label_to_name(label_to_funcname(label)) << context->end_of_stat() << endl; iface->to_static_init(oss.str()); // need to declare this function internally for(std::deque::const_iterator i=decl_filenames.begin(); i != decl_filenames.end(); ++i) { oss.str(""); oss << "#include <" << *i << ">" << endl; iface->to_int_iface(oss.str()); } #if DEBUG os << "Max memory used = " << memman->max_memory_used() << endl; #endif dg_xxx->reset(); memman->reset(); } // end of ket loop } // end of bra loop } #endif // INCLUDE_ERI2 #ifdef INCLUDE_G12 void build_R12kG12_2b_2k(std::ostream& os, const SafePtr& cparams, SafePtr& iface) { const std::string task("r12kg12"); vector shells; unsigned int lmax = cparams->max_am(task); for(unsigned int l=0; l<=lmax; l++) { shells.push_back(new CGShell(l)); } ImplicitDimensions::set_default_dims(cparams); LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); taskmgr.current(task); iface->to_params(iface->macro_define("MAX_AM_R12kG12",lmax)); #if SUPPORT_T1G12 iface->to_params(iface->macro_define("SUPPORT_T1G12",1)); #else iface->to_params(iface->macro_define("SUPPORT_T1G12",0)); #endif // // Construct graphs for each desired target integral and // 1) generate source code for the found traversal path // 2) extract all remaining unresolved recurrence relations and // append them to the stack. Such unresolved RRs are RRs applied // to sets of integrals (rather than to individual integrals). // 3) at the end, for each unresolved recurrence relation generate // explicit source code // SafePtr dg_xxxx(new DirectedGraph); SafePtr strat(new Strategy); SafePtr tactic(new FirstChoiceTactic); //SafePtr tactic(new RandomChoiceTactic()); //SafePtr tactic(new FewestNewVerticesTactic(dg_xxxx)); SafePtr context(new CppCodeContext(cparams)); SafePtr memman(new WorstFitMemoryManager()); for(unsigned int la=0; la<=lmax; la++) { for(unsigned int lb=0; lb<=lmax; lb++) { for(unsigned int lc=0; lc<=lmax; lc++) { for(unsigned int ld=0; ld<=lmax; ld++) { if (la < lb || lc < ld || la+lb > lc+ld) continue; bool ssss = false; if (la+lb+lc+ld == 0) ssss = true; #if !SUPPORT_T1G12 if (ssss) continue; #endif // unroll only if max_am <= cparams->max_am_opt(task) using std::max; const unsigned int max_am = max(max(la,lb),max(lc,ld)); const bool need_to_optimize = (max_am <= cparams->max_am_opt(task)); const unsigned int unroll_threshold = need_to_optimize ? cparams->unroll_threshold() : 0; dg_xxxx->registry()->unroll_threshold(unroll_threshold); dg_xxxx->registry()->do_cse(need_to_optimize); dg_xxxx->registry()->condense_expr(condense_expr(cparams->unroll_threshold(),cparams->max_vector_length()>1)); // Need to accumulate integrals? dg_xxxx->registry()->accumulate_targets(cparams->accumulate_targets()); typedef R12kG12_11_11_sq int_type; typedef R12kG12 oper_type; // k=0 if (!ssss) { typedef oper_type::Descriptor oper_descr; oper_type oper(oper_descr(0)); #if LIBINT_CONTRACTED_INTS oper.descr().contract(); #endif SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } // k=-1 if (!ssss) { typedef oper_type::Descriptor oper_descr; oper_type oper(oper_descr(-1)); #if LIBINT_CONTRACTED_INTS oper.descr().contract(); #endif SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } #if SUPPORT_T1G12 // [T_1,G12] if (true) { typedef TiG12_11_11_sq int_type; typedef int_type::OperType oper_type; typedef oper_type::Descriptor oper_descr; oper_type oper(oper_descr(0)); #if LIBINT_CONTRACTED_INTS oper.descr().contract(); #endif SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } // [T_2,G12] if (true) { typedef TiG12_11_11_sq int_type; typedef int_type::OperType oper_type; typedef oper_type::Descriptor oper_descr; oper_type oper(oper_descr(1)); #if LIBINT_CONTRACTED_INTS oper.descr().contract(); #endif SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } #endif // [G12,[T1,G12]] if (!ssss) { typedef G12TiG12_11_11_sq int_type; typedef int_type::OperType oper_type; typedef oper_type::Descriptor oper_descr; oper_type oper(oper_descr(0)); // doesn't matter whether T1 or T2 here #if LIBINT_CONTRACTED_INTS oper.descr().contract(); #endif SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } std::string _label; { ostringstream os; os << "(" << shells[la]->label() << " " << shells[lb]->label() << " | r_{12}^K * exp(-g*r_{12}^2) | " << shells[lc]->label() << " " << shells[ld]->label() << ")"; _label = os.str(); } std::string prefix(cparams->source_directory()); std::string label(cparams->api_prefix() + _label); std::deque decl_filenames; std::deque def_filenames; // this will generate code for this targets, and potentially generate code for its prerequisites GenerateCode(dg_xxxx, context, cparams, strat, tactic, memman, decl_filenames, def_filenames, prefix, label, false); // update max stack size const SafePtr& tparams = taskmgr.current().params(); tparams->max_stack_size(max_am, memman->max_memory_used()); tparams->max_ntarget(5); ostringstream oss; oss << context->label_to_name(cparams->api_prefix()) << "libint2_build_r12kg12[" << la << "][" << lb << "][" << lc << "][" << ld <<"] = " << context->label_to_name(label_to_funcname(label)) << context->end_of_stat() << endl; iface->to_static_init(oss.str()); // need to declare this function internally for(std::deque::const_iterator i=decl_filenames.begin(); i != decl_filenames.end(); ++i) { oss.str(""); oss << "#include <" << *i << ">" << endl; iface->to_int_iface(oss.str()); } #if DEBUG os << "Max memory used = " << memman->max_memory_used() << endl; #endif dg_xxxx->reset(); memman->reset(); } // end of d loop } // end of c loop } // end of b loop } // end of a loop } #endif // INCLUDE_G12 #ifdef INCLUDE_G12 void build_R12kG12_2b_2k_separate(std::ostream& os, const SafePtr& cparams, SafePtr& iface) { // do not support this if the commutator integrals are needed #if SUPPORT_T1G12 assert(false); #endif // Note that because r12_-1_g12 integrals are evaluated using the same RR as ERI, no need to generate their code at all const int ntasks = 2; const char* task_names[] = {"r12_0_g12", "g12_T1_g12"}; const char* task_NAMES[] = {"R12_0_R12", "G12_T1_G12"}; vector shells; unsigned int lmax = cparams->max_am("r12kg12"); for(unsigned int l=0; l<=lmax; l++) { shells.push_back(new CGShell(l)); } ImplicitDimensions::set_default_dims(cparams); for(int task=0; taskto_params(iface->macro_define(std::string("MAX_AM_") + task_NAMES[task],lmax)); iface->to_params(iface->macro_define("SUPPORT_T1G12",0)); SafePtr dg_xxxx(new DirectedGraph); SafePtr strat(new Strategy); SafePtr tactic(new FirstChoiceTactic); SafePtr context(new CppCodeContext(cparams)); SafePtr memman(new WorstFitMemoryManager()); for(unsigned int la=0; la<=lmax; la++) { for(unsigned int lb=0; lb<=lmax; lb++) { for(unsigned int lc=0; lc<=lmax; lc++) { for(unsigned int ld=0; ld<=lmax; ld++) { if (la+lb+lc+ld == 0) continue; if (!ShellQuartetSetPredicate(LIBINT_SHELL_SET)>::value(la,lb,lc,ld)) continue; using std::max; const unsigned int max_am = max(max(la,lb),max(lc,ld)); const bool need_to_optimize = (max_am <= cparams->max_am_opt("r12kg12")); const unsigned int unroll_threshold = need_to_optimize ? cparams->unroll_threshold() : 0; dg_xxxx->registry()->unroll_threshold(unroll_threshold); dg_xxxx->registry()->do_cse(need_to_optimize); dg_xxxx->registry()->condense_expr(condense_expr(cparams->unroll_threshold(),cparams->max_vector_length()>1)); // Need to accumulate integrals? dg_xxxx->registry()->accumulate_targets(cparams->accumulate_targets()); std::string _label; // k=0 if (task == 0) { typedef R12kG12_11_11_sq int_type; typedef R12kG12 oper_type; typedef oper_type::Descriptor oper_descr; oper_type oper(oper_descr(0)); #if LIBINT_CONTRACTED_INTS oper.descr().contract(); #endif SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); _label = abcd_ptr->label(); } // [G12,[T1,G12]] if (task == 1) { typedef G12TiG12_11_11_sq int_type; typedef int_type::OperType oper_type; typedef oper_type::Descriptor oper_descr; oper_type oper(oper_descr(0)); // doesn't matter whether T1 or T2 here #if LIBINT_CONTRACTED_INTS oper.descr().contract(); #endif SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); _label = abcd_ptr->label(); } std::string prefix(cparams->source_directory()); std::string label(cparams->api_prefix() + _label); std::deque decl_filenames; std::deque def_filenames; // this will generate code for this targets, and potentially generate code for its prerequisites GenerateCode(dg_xxxx, context, cparams, strat, tactic, memman, decl_filenames, def_filenames, prefix, label, false); // update max stack size const SafePtr& tparams = taskmgr.current().params(); tparams->max_stack_size(max_am, memman->max_memory_used()); tparams->max_ntarget(1); ostringstream oss; oss << context->label_to_name(cparams->api_prefix()) << "libint2_build_" << task_names[task] << "[" << la << "][" << lb << "][" << lc << "][" << ld <<"] = " << context->label_to_name(label_to_funcname(label)) << context->end_of_stat() << endl; iface->to_static_init(oss.str()); // need to declare this function internally for(std::deque::const_iterator i=decl_filenames.begin(); i != decl_filenames.end(); ++i) { oss.str(""); oss << "#include <" << *i << ">" << endl; iface->to_int_iface(oss.str()); } #if DEBUG os << "Max memory used = " << memman->max_memory_used() << endl; #endif dg_xxxx->reset(); memman->reset(); } // end of d loop } // end of c loop } // end of b loop } // end of a loop } // end of task loop } #endif // INCLUDE_G12 #ifdef INCLUDE_G12DKH void build_G12DKH_2b_2k(std::ostream& os, const SafePtr& cparams, SafePtr& iface) { const std::string task("g12dkh"); vector shells; unsigned int lmax = cparams->max_am(task); for(int l=0; l<=lmax; l++) { shells.push_back(new CGShell(l)); } ImplicitDimensions::set_default_dims(cparams); LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); taskmgr.current(task); iface->to_params(iface->macro_define("MAX_AM_G12DKH",lmax)); // // Construct graphs for each desired target integral and // 1) generate source code for the found traversal path // 2) extract all remaining unresolved recurrence relations and // append them to the stack. Such unresolved RRs are RRs applied // to sets of integrals (rather than to individual integrals). // 3) at the end, for each unresolved recurrence relation generate // explicit source code // SafePtr dg_xxxx(new DirectedGraph); SafePtr strat(new Strategy); SafePtr tactic(new FirstChoiceTactic); for(int la=0; la<=lmax; la++) { for(int lb=0; lb<=lmax; lb++) { for(int lc=0; lc<=lmax; lc++) { for(int ld=0; ld<=lmax; ld++) { if (la < lb || lc < ld || la+lb > lc+ld) continue; bool ssss = false; if (la+lb+lc+ld == 0) ssss = true; #if STUDY_MEMORY_USAGE const int lim = 5; if (! (la == lim && lb == lim && lc == lim && ld == lim) ) continue; #endif // unroll only if max_am <= cparams->max_am_opt(task) using std::max; const unsigned int max_am = max(max(la,lb),max(lc,ld)); const bool need_to_optimize = (max_am <= cparams->max_am_opt(task)); const unsigned int unroll_threshold = need_to_optimize ? cparams->unroll_threshold() : 0; dg_xxxx->registry()->unroll_threshold(unroll_threshold); dg_xxxx->registry()->do_cse(need_to_optimize); dg_xxxx->registry()->condense_expr(condense_expr(cparams->unroll_threshold(),cparams->max_vector_length()>1)); // Need to accumulate integrals? dg_xxxx->registry()->accumulate_targets(cparams->accumulate_targets()); // k=0 if (!ssss) { typedef R12kG12_11_11_sq int_type; typedef R12kG12 oper_type; typedef oper_type::Descriptor oper_descr; SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper_type(oper_descr(0))); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } // k=2 if (!ssss) { typedef R12kG12_11_11_sq int_type; typedef R12kG12 oper_type; typedef oper_type::Descriptor oper_descr; SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper_type(oper_descr(2))); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } // k=4 if (!ssss) { typedef R12kG12_11_11_sq int_type; typedef R12kG12 oper_type; typedef oper_type::Descriptor oper_descr; SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper_type(oper_descr(4))); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } // (G12prime.Div1)^2 if (true) { typedef DivG12prime_xTx_11_11_sq int_type; typedef int_type::OperType oper_type; typedef oper_type::Descriptor oper_descr; SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper_type(oper_descr(0))); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } // (G12prime.Div2)^2 if (true) { typedef DivG12prime_xTx_11_11_sq int_type; typedef int_type::OperType oper_type; typedef oper_type::Descriptor oper_descr; SafePtr abcd = int_type::Instance(*shells[la],*shells[lb],*shells[lc],*shells[ld],0u,oper_type(oper_descr(1))); os << "building " << abcd->description() << endl; SafePtr abcd_ptr = dynamic_pointer_cast(abcd); dg_xxxx->append_target(abcd_ptr); } SafePtr context(new CppCodeContext(cparams)); SafePtr memman(new WorstFitMemoryManager()); dg_xxxx->apply(strat,tactic); dg_xxxx->optimize_rr_out(context); dg_xxxx->traverse(); #if DEBUG os << "The number of vertices = " << dg_xxxx->num_vertices() << endl; #endif std::string label; { ostringstream os; os << "(" << shells[la]->label() << " " << shells[lb]->label() << " | r_{12}^(0,2,4) * exp(-g*r_{12}^2) | " << shells[lc]->label() << " " << shells[ld]->label() << ")"; label = os.str(); } std::string prefix(cparams->source_directory()); std::string decl_filename(prefix + context->label_to_name(label)); decl_filename += ".h"; std::string src_filename(prefix + context->label_to_name(label)); src_filename += ".cc"; std::basic_ofstream declfile(decl_filename.c_str()); std::basic_ofstream srcfile(src_filename.c_str()); dg_xxxx->generate_code(context,memman,ImplicitDimensions::default_dims(),SafePtr(new CodeSymbols),label,declfile,srcfile); // update max stack size const SafePtr& tparams = taskmgr.current().params(); tparams->max_stack_size(max_am, memman->max_memory_used()); tparams->max_ntarget(3); ostringstream oss; oss << context->label_to_name(cparams->api_prefix()) << "libint2_build_g12dkh[" << la << "][" << lb << "][" << lc << "][" << ld <<"] = " << context->label_to_name(label_to_funcname(label)) << context->end_of_stat() << endl; iface->to_static_init(oss.str()); oss.str(""); oss << "#include <" << decl_filename << ">" << endl; iface->to_int_iface(oss.str()); // For the most expensive (i.e. presumably complete) graph extract all precomputed quantities -- these will be members of the evaluator structure // also extract all RRs -- need to keep track of these to figure out which external symbols appearing in RR code belong to this task also if (la == lmax && lb == lmax && lc == lmax && ld == lmax) extract_symbols(dg_xxxx); #if DEBUG os << "Max memory used = " << memman->max_memory_used() << endl; #endif dg_xxxx->reset(); declfile.close(); srcfile.close(); } // end of d loop } // end of c loop } // end of b loop } // end of a loop } #endif // INCLUDE_G12DKH void config_to_api(const SafePtr& cparams, SafePtr& iface) { int max_deriv_order = 0; #ifdef INCLUDE_ONEBODY iface->to_params(iface->macro_define("SUPPORT_ONEBODY",1)); iface->to_params(iface->macro_define("DERIV_ONEBODY_ORDER",INCLUDE_ONEBODY)); max_deriv_order = std::max(max_deriv_order,INCLUDE_ONEBODY); #endif #ifdef INCLUDE_ERI iface->to_params(iface->macro_define("SUPPORT_ERI",1)); iface->to_params(iface->macro_define("DERIV_ERI_ORDER",INCLUDE_ERI)); max_deriv_order = std::max(max_deriv_order,INCLUDE_ERI); #endif #ifdef INCLUDE_ERI3 iface->to_params(iface->macro_define("SUPPORT_ERI3",1)); iface->to_params(iface->macro_define("DERIV_ERI3_ORDER",INCLUDE_ERI3)); max_deriv_order = std::max(max_deriv_order,INCLUDE_ERI3); #endif #ifdef INCLUDE_ERI2 iface->to_params(iface->macro_define("SUPPORT_ERI2",1)); iface->to_params(iface->macro_define("DERIV_ERI2_ORDER",INCLUDE_ERI2)); max_deriv_order = std::max(max_deriv_order,INCLUDE_ERI2); #endif #ifdef INCLUDE_G12 iface->to_params(iface->macro_define("SUPPORT_G12",1)); iface->to_params(iface->macro_define("DERIV_G12_ORDER",INCLUDE_G12)); max_deriv_order = std::max(max_deriv_order,INCLUDE_G12); #endif #ifdef INCLUDE_G12DKH iface->to_params(iface->macro_define("SUPPORT_G12DKH",1)); iface->to_params(iface->macro_define("DERIV_G12DKH_ORDER",INCLUDE_G12DKH)); max_deriv_order = std::max(max_deriv_order,INCLUDE_G12DKH); #endif iface->to_params(iface->macro_define("MAX_DERIV_ORDER",max_deriv_order)); // this is only needed for preprocessor-based generic processing of all generated tasks // declare all tasks in a range of valid tasks as defined or not LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); // the range is defined by max # of centers, max deriv order, and operator set const size_t max_ncenter = 4; for(unsigned int ncenter=0; ncenter<=max_ncenter; ++ncenter) { std::stringstream oss; oss << ncenter; for(unsigned int d=0; d<=max_deriv_order; ++d) { std::string abbrv_label, full_label; { // 1-body ints std::string ncenter_str = oss.str(); std::string ncenter_str_abbrv = ncenter == 2 ? std::string("") : oss.str(); #define BOOST_PP_MCR1(r,data,elem) \ abbrv_label = task_label(ncenter_str_abbrv + elem,d); \ full_label = task_label(ncenter_str + elem,d); \ iface->to_params(iface->macro_define(std::string("TASK_EXISTS_") + full_label,taskmgr.exists(abbrv_label) ? 1 : 0)); BOOST_PP_LIST_FOR_EACH ( BOOST_PP_MCR1, _, BOOST_PP_ONEBODY_TASK_LIST) #undef BOOST_PP_MCR1 } { // 2-body ints // if using compiler without variadic macros make sure to update the number of elements below #define BOOST_PP_TWOBODY_TASKOPER_TUPLE ("eri", \ "r12kg12", \ "r12_0_g12", \ "r12_2_g12", \ "g12_T1_g12", \ "g12dkh" \ ) #if not BOOST_PP_VARIADICS // no variadic macros? you must MANUALLY specify the number of elements in the tuple here # define BOOST_PP_TWOBODY_TASKOPER_LIST BOOST_PP_TUPLE_TO_LIST( 6, BOOST_PP_TWOBODY_TASKOPER_TUPLE ) #else # define BOOST_PP_TWOBODY_TASKOPER_LIST BOOST_PP_TUPLE_TO_LIST( BOOST_PP_TWOBODY_TASKOPER_TUPLE ) #endif std::string ncenter_str = oss.str(); std::string ncenter_str_abbrv = ncenter == 4 ? std::string("") : oss.str(); #define BOOST_PP_MCR1(r,data,elem) \ abbrv_label = task_label(ncenter_str_abbrv + elem,d); \ full_label = task_label(ncenter_str + elem,d); \ iface->to_params(iface->macro_define(std::string("TASK_EXISTS_") + full_label,taskmgr.exists(abbrv_label) ? 1 : 0)); BOOST_PP_LIST_FOR_EACH ( BOOST_PP_MCR1, _, BOOST_PP_TWOBODY_TASKOPER_LIST) #undef BOOST_PP_MCR1 } } } } libint-2.3.0-beta.3/src/bin/libint/buildtest.cc000066400000000000000000000064171303576675600212270ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #include #include #include #include #include #include #include #include using namespace libint2; namespace libint2 { void generate_rr_code(std::ostream& os, const SafePtr& cparams, std::deque& decl_filenames, std::deque& def_filenames) { SafePtr context(new CppCodeContext(cparams)); ImplicitDimensions::set_default_dims(cparams); std::string prefix(cparams->source_directory()); SafePtr rrstack = RRStack::Instance(); #define GENERATE_ALL_RRS 0 #if GENERATE_ALL_RRS // // generate explicit code for all recurrence relation that were not inlined // RRStack::citer_type it = rrstack->begin(); while (it != rrstack->end()) { SafePtr rr = (*it).second.second; #else // // generate code for all recurrence relation actually used // // 1) merge RR lists from all tasks LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); typedef LibraryTaskManager::TasksCIter tciter; const tciter tend = taskmgr.plast(); std::set aggregate_rrlist; for(tciter t=taskmgr.first(); t!=tend; ++t) { const SafePtr tsymbols = t->symbols(); typedef TaskExternSymbols::SymbolList SymbolList; auto rrlist = tsymbols->rrlist(); aggregate_rrlist.insert(rrlist.begin(), rrlist.end()); } for(auto& rrid: aggregate_rrlist) { auto rr = rrstack->find_hashed(rrid).second; assert(rr); #endif std::string rrlabel = cparams->api_prefix() + rr->label(); os << "generating code for " << context->label_to_name(rrlabel) << " target=" << rr->rr_target()->label() << endl; std::string decl_filename(prefix + context->label_to_name(rrlabel)); decl_filename += ".h"; std::string def_filename(prefix + context->label_to_name(rrlabel)); def_filename += ".cc"; std::basic_ofstream declfile(decl_filename.c_str()); std::basic_ofstream deffile(def_filename.c_str()); rr->generate_code(context,ImplicitDimensions::default_dims(),rrlabel,declfile,deffile); declfile.close(); deffile.close(); decl_filenames.push_back(decl_filename); def_filenames.push_back(def_filename); // Remove RR to save resources rrstack->remove(rr); // purge SingletonStacks, to save resources PurgeableStacks::Instance()->purge(); } } }; libint-2.3.0-beta.3/src/bin/libint/buildtest.h000066400000000000000000000424501303576675600210660ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_buildtest_h_ #define _libint2_src_bin_libint_buildtest_h_ #include #include #include #include #include #include #include #include #include #include #include #include namespace libint2 { // defined in buildtest.cc void generate_rr_code(std::ostream& os, const SafePtr& cparams, std::deque& decl_filenames, std::deque& def_filenames); /// defined below generates code for dg; dg and memman are reset at the end void GenerateCode(const SafePtr& dg, const SafePtr& context, const SafePtr& cparams, const SafePtr& strat, const SafePtr& tactic, const SafePtr& memman, std::deque& decl_filenames, std::deque& def_filenames, const std::string& prefix, const std::string& label, bool have_parent); /// Command-line parser for the standard build tester -- N is the number of centers, i.e. 4 for 4-center ERI template class TesterCmdLine{ public: TesterCmdLine(int argc, char* argv[]); ~TesterCmdLine() {} const std::vector& am() const { return am_; } unsigned int size_to_unroll() const { return size_to_unroll_; } unsigned int veclen() const { return veclen_; } bool vectorize_by_line() const { return vectorize_by_line_; } bool do_cse() const { return do_cse_; } private: static const unsigned int max_am = 10; std::vector am_; unsigned int size_to_unroll_; unsigned int veclen_; bool vectorize_by_line_; bool do_cse_; }; /** This is a user-friendly generic test of building an Integral using specified size_to_unroll, veclen, vec_by_line, and do_cse. GenAllCode should be set to true if compilable code to be produced (i.e. include header files + set-level recurrence relations code) */ template void BuildTest(const std::vector< SafePtr >& targets, unsigned int size_to_unroll, unsigned int veclen, bool vec_by_line, bool do_cse, const std::string& complabel = "buildtest", std::ostream& os = std::cout); /** This is a generic test of building an Integral using specified cparams, memman, size_to_unroll, default strategy and specified tactic. GenAllCode should be set to true if compilable code to be produced (i.e. include header files + set-level recurrence relations code) */ template void __BuildTest(const std::vector< SafePtr >& targets, const SafePtr& cparams, unsigned int size_to_unroll, std::ostream& os = std::cout, const SafePtr& tactic = SafePtr(new FirstChoiceTactic), const SafePtr& memman = SafePtr(new WorstFitMemoryManager), const std::string& complabel = "general_integral"); template void __BuildTest(const std::vector< SafePtr >& targets, const SafePtr& cparams, unsigned int size_to_unroll, std::ostream& os, const SafePtr& tactic, const SafePtr& memman, const std::string& complabel) { const std::string prefix(""); const std::string label = cparams->api_prefix() + complabel; SafePtr strat(new Strategy); SafePtr context(new CppCodeContext(cparams)); LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); taskmgr.add(complabel); taskmgr.current(complabel); // // do CSE only if max_am <= cparams->max_am_opt() // unsigned int max_am = 0; for(unsigned int t=0; t& target = targets[t]; const unsigned int np = target->bra().num_part(); // bra for(unsigned int p=0; pbra().num_members(p); for(unsigned int f=0; fbra(p,f).qn(); using std::max; max_am = max(max_am,am); } } // ket for(unsigned int p=0; pket().num_members(p); for(unsigned int f=0; fket(p,f).qn(); using std::max; max_am = max(max_am,am); } } } const bool need_to_optimize = (max_am <= cparams->max_am_opt(complabel)); std::deque decl_filenames; std::deque def_filenames; os << "Building " << complabel << std::endl; SafePtr dg_xxxx(new DirectedGraph); dg_xxxx->set_label(complabel); // configure the graph dg_xxxx->registry()->do_cse(need_to_optimize); dg_xxxx->registry()->condense_expr(condense_expr(size_to_unroll,cparams->max_vector_length()>1)); // Need to accumulate integrals? dg_xxxx->registry()->accumulate_targets(cparams->accumulate_targets()); dg_xxxx->registry()->unroll_threshold(size_to_unroll); for(unsigned int t=0; t& target = targets[t]; SafePtr target_ptr = dynamic_pointer_cast(target); assert(target_ptr != 0); dg_xxxx->append_target(target_ptr); } // this will generate code for this targets, and potentially generate code for its prerequisites GenerateCode(dg_xxxx, context, cparams, strat, tactic, memman, decl_filenames, def_filenames, prefix, label, false); // update max stack size taskmgr.current().params()->max_stack_size(max_am, memman->max_memory_used()); taskmgr.current().params()->max_ntarget(targets.size()); os << "Max memory used = " << memman->max_memory_used() << std::endl; if (GenAllCode) { // initialize code context to produce library API SafePtr icontext(new CppCodeContext(cparams)); // initialize object to generate interface SafePtr iface(new Libint2Iface(cparams,icontext)); // generate interface std::ostringstream oss; for(std::deque::const_iterator i = decl_filenames.begin(); i != decl_filenames.end(); ++i) { oss << "#include <" << *i << ">" << std::endl; } iface->to_int_iface(oss.str()); // transfer some configuration parameters to the generated library API iface->to_params(iface->macro_define("CARTGAUSS_MAX_AM",LIBINT_CARTGAUSS_MAX_AM)); iface->to_params(iface->macro_define("CGSHELL_ORDERING",LIBINT_CGSHELL_ORDERING)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_STANDARD",LIBINT_CGSHELL_ORDERING_STANDARD)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_INTV3",LIBINT_CGSHELL_ORDERING_INTV3)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_GAMESS",LIBINT_CGSHELL_ORDERING_GAMESS)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_ORCA",LIBINT_CGSHELL_ORDERING_ORCA)); iface->to_params(iface->macro_define("CGSHELL_ORDERING_BAGEL",LIBINT_CGSHELL_ORDERING_BAGEL)); iface->to_params(iface->macro_define("SHELLQUARTET_SET",LIBINT_SHELL_SET)); iface->to_params(iface->macro_define("SHELLQUARTET_SET_STANDARD",LIBINT_SHELL_SET_STANDARD)); iface->to_params(iface->macro_define("SHELLQUARTET_SET_ORCA",LIBINT_SHELL_SET_ORCA)); // Generate set-level RR code generate_rr_code(os,cparams, decl_filenames, def_filenames); // Print log std::cout << "Generated headers: "; std::copy(decl_filenames.begin(), decl_filenames.end(), std::ostream_iterator(std::cout, " ")); std::cout << std::endl << "Generated sources: "; std::copy(def_filenames.begin(), def_filenames.end(), std::ostream_iterator(std::cout, " ")); std::cout << std::endl << "Top compute function: " << context->label_to_name(label_to_funcname(label)) << std::endl; } } void GenerateCode(const SafePtr& dg, const SafePtr& context, const SafePtr& cparams, const SafePtr& strat, const SafePtr& tactic, const SafePtr& memman, std::deque& decl_filenames, std::deque& def_filenames, const std::string& prefix, const std::string& label, bool have_parent) { dg->apply(strat,tactic); #if PRINT_DAG_GRAPHVIZ { std::basic_ofstream dotfile(dg->label() + ".strat.dot"); dg->print_to_dot(false,dotfile); } #endif dg->optimize_rr_out(context); #if DEBUG std::cout << "The number of vertices = " << dg->num_vertices() << std::endl; #endif // if there are missing prerequisites -- make a list of them PrerequisitesExtractor pe; if (dg->missing_prerequisites()) { //std::cout << "missing some prerequisites!" << std::endl; dg->foreach(pe); } std::deque< SafePtr > prereq_list = pe.vertices; dg->traverse(); //dg->debug_print_traversal(cout); #if PRINT_DAG_GRAPHVIZ { std::basic_ofstream dotfile(dg->label() + ".expr.dot"); dg->print_to_dot(false,dotfile); } #endif std::string decl_filename(prefix + context->label_to_name(label)); decl_filename += ".h"; std::string def_filename(prefix + context->label_to_name(label)); def_filename += ".cc"; std::basic_ofstream declfile(decl_filename.c_str()); std::basic_ofstream deffile(def_filename.c_str()); // if have parent graph, it will pass its stack where this graph will put its results SafePtr args(new CodeSymbols); if (have_parent) args->append_symbol("parent_stack"); dg->generate_code(context,memman,ImplicitDimensions::default_dims(),args, label,declfile,deffile); declfile.close(); deffile.close(); // extract all external symbols extract_symbols(dg); #if PRINT_DAG_GRAPHVIZ { std::basic_ofstream dotfile(dg->label() + ".symb.dot"); dg->print_to_dot(true,dotfile); } #endif decl_filenames.push_back(decl_filename); def_filenames.push_back(def_filename); // last: missing prerequisites? create new graph computing prereqs and move them onto it if (dg->missing_prerequisites()) { SafePtr dg_prereq(new DirectedGraph); // configure identically dg_prereq->registry() = SafePtr(dg->registry()->clone()); // except: // - allow uncontraction // - no need to return targets via inteval->targets_ -- their locations are known by the parent graph (see allocate_mem) dg_prereq->registry()->uncontract(true); assert(cparams->contracted_targets() == true); dg_prereq->registry()->return_targets(false); dg_prereq->registry()->accumulate_targets(true); dg_prereq->registry()->stack_name("stack"); if (dg->registry()->current_timer() >= 0) { dg_prereq->registry()->current_timer( dg->registry()->current_timer() + 1 ); } // now is the "right" time to reset dg // reset graph of the previous computation so that the vertices that will be targets on the new graph // are not attached still to the vertices from the old graph dg->reset(); memman->reset(); while (!prereq_list.empty()) { dg_prereq->append_target(prereq_list.front()); prereq_list.pop_front(); } const std::string label_prereq = label + "_prereq"; GenerateCode(dg_prereq, context, cparams, strat, tactic, memman, decl_filenames, def_filenames, prefix, label_prereq, true); } dg->reset(); memman->reset(); } template void BuildTest(const std::vector< SafePtr >& targets, unsigned int size_to_unroll, unsigned int veclen, bool vec_by_line, bool do_cse, const std::string& complabel, std::ostream& os) { const unsigned int max_am = 10; os << "generating code to compute " << complabel << std::endl; LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); taskmgr.add(complabel); taskmgr.current(complabel); // initialize cparams SafePtr cparams(new CompilationParameters); cparams->max_am(complabel,max_am); cparams->num_bf(complabel,4u); cparams->max_vector_length(veclen); cparams->vectorize_by_line(vec_by_line); #if LIBINT_ALIGN_SIZE cparams->align_size(LIBINT_ALIGN_SIZE); #endif cparams->count_flops(true); #if LIBINT_ACCUM_INTS cparams->accumulate_targets(true); #else cparams->accumulate_targets(false); #endif #ifdef LIBINT_API_PREFIX { const std::string api_prefix(LIBINT_API_PREFIX); cparams->api_prefix(api_prefix); } #endif #if LIBINT_CONTRACTED_INTS cparams->contracted_targets(true); #else cparams->contracted_targets(false); #endif #ifdef LIBINT_USER_DEFINED_REAL { const std::string realtype(LIBINT_USER_DEFINED_REAL); cparams->realtype(realtype); } #endif if (do_cse) { cparams->max_am_opt(complabel,max_am); } else { cparams->max_am_opt(complabel,0); } cparams->default_task_name(complabel); // set default dims ImplicitDimensions::set_default_dims(cparams); SafePtr rpolicy(new StdRandomizePolicy(0.00)); // use 4-center OS if the target is a 4-center integral SafePtr tactic; { typedef GenIntegralSet_11_11 genint_11_11_t; SafePtr< genint_11_11_t > cast_ptr = dynamic_pointer_cast(targets.front()); if (cast_ptr) { const unsigned int la = cast_ptr->bra(0, 0).norm(); const unsigned int lb = cast_ptr->ket(0, 0).norm(); const unsigned int lc = cast_ptr->bra(1, 0).norm(); const unsigned int ld = cast_ptr->ket(1, 0).norm(); tactic = SafePtr(new FourCenter_OS_Tactic(la, lb, lc, ld)); } else { tactic = SafePtr(new FirstChoiceTactic(rpolicy)); } } const SafePtr memman(new WorstFitMemoryManager); __BuildTest(targets,cparams,size_to_unroll,os,tactic,memman,complabel); } template TesterCmdLine::TesterCmdLine(int argc, char* argv[]) { if (N == 0) throw ProgrammingError("TesterCmdLine::TesterCmdLine but N is 0"); const int argc_min = N + 2; const int argc_max = N + 5; if (argc < argc_min || argc > argc_max) { std::cerr << "Usage: " << argv[0] << " size_to_unroll [vector_length] [vector_method] [do_cse]" << std::endl << " -- angular momenta on each center, e.g. 4 nonnegative integers for a 4-center ERI" << std::endl << " size_to_unroll -- size of the largest integral set to be unrolled" << std::endl << " vector_length -- (optional) max vector length. Defaults to 1." << std::endl << " vector_method -- (optional) vectorization method. Valid choices are 0 (by-block) and 1 (by-line). Defaults to 0." << std::endl << " do_cse -- (optional) do Common Subexpression Elimination? Valid choices are 0 (no) and 1 (yes). Defaults to 0." << std::endl << std::endl; throw InputError("TesterCmdLine::TesterCmdLine -- incorrect number of command-line arguments"); } for(unsigned int i=1; i max_am) throw InputError("TesterCmdLine::TesterCmdLine -- angular momentum limit exceeded"); am_.push_back(am); } size_to_unroll_ = atoi(argv[N+1]); veclen_ = 1; if (argc >= N+3) { veclen_ = atoi(argv[N+2]); } vectorize_by_line_ = false; if (argc >= N+4) { vectorize_by_line_ = (1 == atoi(argv[N+3])); } do_cse_ = false; if (argc >= N+5) { do_cse_ = (1 == atoi(argv[N+4])); } } }; #endif libint-2.3.0-beta.3/src/bin/libint/class_registry.cc000066400000000000000000000017751303576675600222670ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #include using namespace libint2; ClassRegistry::ClassRegistry() : nclasses_(0) { } ClassRegistry* ClassRegistry::registry_ = 0; ClassRegistry& ClassRegistry::Instance() { if (!registry_) registry_ = new ClassRegistry; return *registry_; } libint-2.3.0-beta.3/src/bin/libint/class_registry.h000066400000000000000000000035561303576675600221300ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_classregistry_h_ #define _libint2_src_bin_libint_classregistry_h_ #include namespace libint2 { /** This is a unique registry of classes. */ class ClassRegistry { public: typedef KeyTypes::ClassID ClassID; static ClassRegistry& Instance(); ClassID next_id() { return nclasses_++; } private: ClassRegistry(); static ClassRegistry* registry_; ClassID nclasses_; }; /** Objects of this type provide limited information about the class at runtime. Unlike type_info, these objects don't have to be constructed using an object of type T. */ template class ClassInfo { public: typedef ClassRegistry::ClassID ClassID; static ClassInfo& Instance() { if (!info_) info_ = new ClassInfo; return *info_; } ~ClassInfo() { } ClassID id() const { return id_; } private: ClassInfo() : id_(ClassRegistry::Instance().next_id()) { } static ClassInfo* info_; ClassID id_; }; template ClassInfo* ClassInfo::info_; }; #endif libint-2.3.0-beta.3/src/bin/libint/code.cc000066400000000000000000000021531303576675600201330ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #include using namespace std; using namespace libint2; CodeSymbols::CodeSymbols(): symbols_() {} CodeSymbols::~CodeSymbols() {} void CodeSymbols::append_symbol(const std::string& s) { symbols_.push_back(s); } unsigned int CodeSymbols::n() const { return symbols_.size(); } const std::string& CodeSymbols::symbol(unsigned int i) const { return symbols_.at(i); } libint-2.3.0-beta.3/src/bin/libint/code.h000066400000000000000000000023321303576675600177740ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #include #include #ifndef _libint2_src_bin_libint_code_h_ #define _libint2_src_bin_libint_code_h_ using namespace std; namespace libint2 { /** Class CodeSymbols specifies a set of symbols used in a code */ class CodeSymbols { public: CodeSymbols(); ~CodeSymbols(); void append_symbol(const std::string& s); unsigned int n() const; const std::string& symbol(unsigned int i) const; private: vector symbols_; }; }; #endif libint-2.3.0-beta.3/src/bin/libint/codeblock.cc000066400000000000000000000056641303576675600211600ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #include #include using namespace std; using namespace libint2; ForLoop::ForLoop(const SafePtr& context, std::string& varname, const SafePtr& less_than, const SafePtr& start_at) : CodeBlock(context), varname_(varname), less_than_(less_than), start_at_(start_at) { init_(); } ForLoop::~ForLoop() { } void ForLoop::init_() { SafePtr ctext = context(); SafePtr< CTimeEntity > lt_cptr = dynamic_pointer_cast,Entity>(less_than_); SafePtr< CTimeEntity > sa_cptr = dynamic_pointer_cast,Entity>(start_at_); SafePtr< RTimeEntity > lt_rptr = dynamic_pointer_cast,Entity>(less_than_); SafePtr< RTimeEntity > sa_rptr = dynamic_pointer_cast,Entity>(start_at_); if (lt_cptr != 0) { ostringstream oss; oss << lt_cptr->value(); lt_expr_ = oss.str(); } else if (lt_rptr != 0) { lt_expr_ = ctext->label_to_name(lt_rptr->label()); } else throw std::logic_error("ForLoop::open -- less_than does not have one of desired types"); if (sa_cptr != 0) { ostringstream oss; oss << sa_cptr->value(); sa_expr_ = oss.str(); } else if (sa_rptr != 0) { sa_expr_ = ctext->label_to_name(sa_rptr->label()); } else throw std::logic_error("ForLoop::open -- less_than does not have one of desired types"); if (lt_cptr !=0 && sa_cptr !=0 && lt_cptr->value() == sa_cptr->value()+1 ) dummy_loop_ = true; else dummy_loop_ = false; } std::string ForLoop::open() { SafePtr ctext = context(); ostringstream oss; if (dummy_loop_) { oss << "{" << endl << ctext->decldef(ctext->type_name(), varname_, sa_expr_); } else { oss << "#ifdef __INTEL_COMPILER\n#pragma ivdep\n#endif\n" << "for(" << ctext->type_name() << " " << varname_ << " = " << sa_expr_ << ctext->end_of_stat() << " " << varname_ << "<" << lt_expr_ << ctext->end_of_stat() << " " << varname_ << "++) {" << endl; } return oss.str(); } std::string ForLoop::close() { ostringstream oss; oss << "}" << endl; return oss.str(); } libint-2.3.0-beta.3/src/bin/libint/codeblock.h000066400000000000000000000042731303576675600210150ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #include #include #ifndef _libint2_src_bin_libint_codeblock_h_ #define _libint2_src_bin_libint_codeblock_h_ using namespace std; namespace libint2 { class CodeContext; class CodeBlock { public: CodeBlock(const SafePtr& context) : context_(context) {} virtual ~CodeBlock() {} SafePtr context() const { return context_; } /// Opens a code block virtual std::string open() =0; /// Close a code block virtual std::string close() =0; private: SafePtr context_; }; class ForLoop : public CodeBlock { public: ForLoop(const SafePtr& context, std::string& varname, const SafePtr& less_than, const SafePtr& start_at); virtual ~ForLoop(); /// Implementation of CodeBlock::open() std::string open(); /// Implementation of CodeBlock::close() std::string close(); private: std::string varname_; SafePtr less_than_; SafePtr start_at_; // checks less_than_ and start_at_ and initializes // lt_expr_, sa_expr_, and dummy_loop_ void init_(); // string representations of less_than_ and start_at_ std::string lt_expr_; std::string sa_expr_; // dummy_loop_ is true if the loop is guaranteed to iterate once // i.e. can replace the loop with a constant variable definition bool dummy_loop_; }; }; #endif libint-2.3.0-beta.3/src/bin/libint/comp_11_DivG12prime_xTx_11.h000066400000000000000000000113641303576675600236030ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_cr11divg12primextx11_h_ #define _libint2_src_bin_libint_cr11divg12primextx11_h_ #include #include #include #define USE_R12kR12lG12 1 using namespace std; namespace libint2 { /** Compute relation for 2-e integrals of the DivG12prime_xTx operators. */ template class CR_11_DivG12prime_xTx_11 : public GenericRecurrenceRelation< CR_11_DivG12prime_xTx_11, BFSet, GenIntegralSet_11_11 > { public: typedef CR_11_DivG12prime_xTx_11 ThisType; typedef BFSet BasisFunctionType; typedef GenIntegralSet_11_11 TargetType; typedef GenericRecurrenceRelation ParentType; friend class GenericRecurrenceRelation; static const unsigned int max_nchildren = 36; using ParentType::Instance; /// This relation is not directional static bool directional() { return false; } private: using ParentType::RecurrenceRelation::expr_; using ParentType::RecurrenceRelation::nflops_; using ParentType::target_; using ParentType::is_simple; /// Constructor is private, used by ParentType::Instance that mainains registry of these objects CR_11_DivG12prime_xTx_11(const SafePtr&, unsigned int dir); static std::string descr() { return "CR"; } template friend class ChildFactory; }; template CR_11_DivG12prime_xTx_11::CR_11_DivG12prime_xTx_11(const SafePtr& Tint, unsigned int dir) : ParentType(Tint,dir) { using namespace libint2::algebra; using namespace libint2::prefactor; using namespace libint2::braket; // kinetic energy of which electron? const int i = target_->oper()->descr().I(); F a(Tint->bra(0,0)); F b(Tint->ket(0,0)); F c(Tint->bra(1,0)); F d(Tint->ket(1,0)); if (a.contracted() || b.contracted() || c.contracted() || d.contracted() || target_->oper()->descr().contracted()) return; #if USE_R12kR12lG12 if (i == 0) { typedef GenIntegralSet_11_11 ChildType; ChildFactory factory(this); for(int bxyz=0; bxyz<3; ++bxyz) { for(int kxyz=0; kxyz<3; ++kxyz) { R12k_R12l_G12_Descr descr(unit_intvec3(bxyz),unit_intvec3(kxyz)); factory.wedge( Nabla1(_pbra(a,c),bxyz) , Nabla1(_pket(b,d),kxyz), EmptySet(), R12kR12lG12(descr)); } } } if (i == 1) { typedef GenIntegralSet_11_11 ChildType; ChildFactory factory(this); for(int bxyz=0; bxyz<3; ++bxyz) { for(int kxyz=0; kxyz<3; ++kxyz) { R12k_R12l_G12_Descr descr(unit_intvec3(bxyz),unit_intvec3(kxyz)); factory.wedge( Nabla2(_pbra(a,c),bxyz) , Nabla2(_pket(b,d),kxyz), EmptySet(), R12kR12lG12(descr)); } } } #else // |Nabla1.G12' ac ) ^ |Nabla1.G12' bd ) if (i == 0) { typedef GenIntegralSet_11_11 ChildType; ChildFactory factory(this); factory.wedge( R12vec_dot_Nabla1(_pbra(a,c)) , R12vec_dot_Nabla1(_pket(b,d)), mType(0u), R12kG12(0)); } // |Nabla2.G12' ac ) ^ |Nabla2.G12' bd ) if (i == 1) { typedef GenIntegralSet_11_11 ChildType; ChildFactory factory(this); factory.wedge( R12vec_dot_Nabla2(_pbra(a,c)) , R12vec_dot_Nabla2(_pket(b,d)), mType(0u), R12kG12(0)); } #endif if (is_simple()) expr_ *= Scalar(-4.0) * Scalar("gamma_bra") * Scalar("gamma_ket"); } }; #endif libint-2.3.0-beta.3/src/bin/libint/comp_11_g12tig12_11.h000066400000000000000000000130141303576675600221410ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_cr11g12tig1211_h_ #define _libint2_src_bin_libint_cr11g12tig1211_h_ #include #include using namespace std; namespace libint2 { /** Compute relation for 2-e integrals of the G12_Ti_G12 operators. */ template class CR_11_G12TiG12_11 : public GenericRecurrenceRelation< CR_11_G12TiG12_11, BFSet, GenIntegralSet_11_11 > { public: typedef CR_11_G12TiG12_11 ThisType; typedef BFSet BasisFunctionType; typedef GenIntegralSet_11_11 TargetType; typedef GenericRecurrenceRelation ParentType; friend class GenericRecurrenceRelation; static const unsigned int max_nchildren = 1; using ParentType::Instance; /// This relation is not directional static bool directional() { return false; } private: using ParentType::RecurrenceRelation::expr_; using ParentType::RecurrenceRelation::nflops_; using ParentType::target_; using ParentType::is_simple; /// Constructor is private, used by ParentType::Instance that mainains registry of these objects CR_11_G12TiG12_11(const SafePtr&, unsigned int dir); static std::string descr() { return "CR"; } #if LIBINT_ENABLE_GENERIC_CODE /// Implementation of RecurrenceRelation::has_generic() bool has_generic(const SafePtr& cparams) const; /// Implementation of RecurrenceRelation::generic_header() std::string generic_header() const { return "GenericScale.h"; } /// Implementation of RecurrenceRelation::generic_instance() std::string generic_instance(const SafePtr& context, const SafePtr& args) const; #endif }; template CR_11_G12TiG12_11::CR_11_G12TiG12_11(const SafePtr& Tint, unsigned int dir) : ParentType(Tint,dir) { if (dir != 0) return; using namespace libint2::algebra; using namespace libint2::prefactor; using namespace libint2::braket; // kinetic energy of which electron? //const int i = target_->oper()->descr().K(); const R12kG12 G2(2); F a(Tint->bra(0,0)); F b(Tint->ket(0,0)); F c(Tint->bra(1,0)); F d(Tint->ket(1,0)); if (target_->oper()->descr().contracted()) return; // [G12,[T1,G12]] = [G12,[T2,G12]] { typedef GenIntegralSet_11_11 ChildType; ChildFactory factory(this); auto ab_G2_cd = factory.make_child(a,b,c,d,0u,G2); if (is_simple()) { expr_ = Scalar("R12_2_G12_scale_to_G12T1G12") * ab_G2_cd; nflops_ += 1; } } } #if LIBINT_ENABLE_GENERIC_CODE template bool CR_11_G12TiG12_11::has_generic(const SafePtr& cparams) const { F sh_a(target_->bra(0,0)); F sh_b(target_->ket(0,0)); F sh_c(target_->bra(1,0)); F sh_d(target_->ket(1,0)); const unsigned int max_opt_am = cparams->max_am_opt(); // to generate optimized code for xxxx integral need to generate specialized code for up to (x+x)0(x+x)0 integrals if (!TrivialBFSet::result && (sh_a.norm() > max_opt_am || sh_b.norm() > max_opt_am || sh_c.norm() > max_opt_am || sh_d.norm() > max_opt_am ) ) return true; return false; } template std::string CR_11_G12TiG12_11::generic_instance(const SafePtr& context, const SafePtr& args) const { std::ostringstream oss; const bool vec = (context->cparams()->max_vector_length() != 1); if (vec) oss << "_libint2_static_api_scale_vec_short_("; else oss << "_libint2_static_api_scale_short_("; const unsigned int nargs = args->n(); for(unsigned int a=0; asymbol(a) << ","; } oss << target_->size() << "*" << (vec ? "inteval->veclen" : "1") << ",inteval->R12_2_G12_scale_to_G12T1G12" << (vec ? ",inteval->veclen" : "[0]") << ");"; // HACK alert ... unfortunately it's not completely possible to figure out all "precomputed" symbols from the DAG alone // force R12_2_G12_scale_to_G12T1G12 on the list of symbols { LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); std::list forced_symbol; forced_symbol.push_back(std::string("R12_2_G12_scale_to_G12T1G12")); taskmgr.current().symbols()->add(forced_symbol); } return oss.str(); } #endif }; #endif libint-2.3.0-beta.3/src/bin/libint/comp_11_gtg_11_1d.h000066400000000000000000000115271303576675600220550ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_cr11gtg111d_h_ #define _libint2_src_bin_libint_cr11gtg111d_h_ #include #include using namespace std; namespace libint2 { /** Compute relation for 1-dimensional Gaussian-type geminal integrals */ template class CR_11_GTG_11_1d : public GenericRecurrenceRelation< CR_11_GTG_11_1d, CGShell1d, GenIntegralSet_11_11,GTG_1d,EmptySet> > { public: typedef CR_11_GTG_11_1d ThisType; typedef CGShell1d BasisFunctionType; typedef GenIntegralSet_11_11 TargetType; typedef GenericRecurrenceRelation ParentType; friend class GenericRecurrenceRelation; static const unsigned int max_nchildren = 1; using ParentType::Instance; /// This relation is not directional static bool directional() { return false; } private: using ParentType::RecurrenceRelation::expr_; using ParentType::RecurrenceRelation::nflops_; using ParentType::target_; using ParentType::is_simple; /// Constructor is private, used by ParentType::Instance that mainains registry of these objects CR_11_GTG_11_1d(const SafePtr&, unsigned int dir); static std::string descr() { return "CR"; } #if LIBINT_ENABLE_GENERIC_CODE /// Implementation of RecurrenceRelation::has_generic() bool has_generic(const SafePtr& cparams) const { return true; } /// Implementation of RecurrenceRelation::generic_header() std::string generic_header() const { return "VRR_GTG_1d_xx_xx.h"; } /// Implementation of RecurrenceRelation::generic_instance() std::string generic_instance(const SafePtr& context, const SafePtr& args) const; #endif }; template CR_11_GTG_11_1d::CR_11_GTG_11_1d(const SafePtr& Tint, unsigned int dir) : ParentType(Tint,dir) { if (dir != 0) return; const GTG_1d oper; BasisFunctionType _0(0); if (target_->oper()->descr().contracted()) return; ChildFactory factory(this); auto _00_GTG_00 = factory.make_child(_0,_0,_0,_0,0u,oper); } #if LIBINT_ENABLE_GENERIC_CODE template std::string CR_11_GTG_11_1d::generic_instance(const SafePtr& context, const SafePtr& args) const { std::ostringstream oss; auto a = target_->bra(0,0); auto b = target_->ket(0,0); auto c = target_->bra(1,0); auto d = target_->kt(1,0); const bool vec = (context->cparams()->max_vector_length() != 1); oss << "VRR_GTG_1d_xx_xx::compute<" << to_string << "," << a[0] << "," << b[0] << "," << c[0] << "," << d[0] << "," << (vec ? "true" : "false") << ">::compute("; const unsigned int nargs = args->n(); for(unsigned int a=0; asymbol(a) << ","; } oss << ",inteval->_00_GTG1d_00_" << to_string(Axis) << ");"; // force some quantities on the list of task symbols { LibraryTaskManager& taskmgr = LibraryTaskManager::Instance(); std::list forced_symbol; forced_symbol.push_back(std::string("AB_") + to_string(Axis)); forced_symbol.push_back(std::string("CD_") + to_string(Axis)); forced_symbol.push_back(std::string("R12kG12_pfac0_0_") + to_string(Axis)); forced_symbol.push_back(std::string("R12kG12_pfac0_1_") + to_string(Axis)); forced_symbol.push_back(std::string("R12kG12_pfac1_0")); forced_symbol.push_back(std::string("R12kG12_pfac1_1")); forced_symbol.push_back(std::string("R12kG12_pfac2")); taskmgr.current().symbols()->add(forced_symbol); } return oss.str(); } #endif }; #endif libint-2.3.0-beta.3/src/bin/libint/comp_11_r12kr12lg12_11.h000066400000000000000000000114421303576675600224760ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_cr11r12kr12lg1211_h_ #define _libint2_src_bin_libint_cr11r12kr12lg1211_h_ #include #include #include using namespace std; namespace libint2 { /** Compute relation for integrals of operator R12k_R12l_G12. Reduce power of R12 applied to bra first, then ket. Children are either integrals of R12k_R12l_G12 or R12kG12 with K=0. */ template class CR_11_R12kR12lG12_11 : public GenericRecurrenceRelation< CR_11_R12kR12lG12_11, BFSet, GenIntegralSet_11_11 > { public: typedef CR_11_R12kR12lG12_11 ThisType; typedef BFSet BasisFunctionType; typedef GenIntegralSet_11_11 TargetType; typedef GenericRecurrenceRelation ParentType; friend class GenericRecurrenceRelation; static const unsigned int max_nchildren = 3; using ParentType::Instance; /// This relation is not directional static bool directional() { return false; } private: using ParentType::RecurrenceRelation::expr_; using ParentType::RecurrenceRelation::nflops_; using ParentType::target_; using ParentType::is_simple; template friend class ChildFactory; /// Constructor is private, used by ParentType::Instance that mainains registry of these objects CR_11_R12kR12lG12_11(const SafePtr&, unsigned int dir); static std::string descr() { return "CR"; } }; template CR_11_R12kR12lG12_11::CR_11_R12kR12lG12_11(const SafePtr& Tint, unsigned int dir) : ParentType(Tint,dir) { using namespace libint2::algebra; using namespace libint2::prefactor; using namespace libint2::braket; //std::cout << "CR_11_R12kR12lG12_11 -- applying to " // << Tint->label() << std::endl; F a(Tint->bra(0,0)); F b(Tint->ket(0,0)); F c(Tint->bra(1,0)); F d(Tint->ket(1,0)); const IntVec3& r12pbra = Tint->oper()->descr().K(); const IntVec3& r12pket = Tint->oper()->descr().L(); const int norm = r12pbra.norm1() + r12pket.norm1(); // Try reducing r12pbra for(int xyz=0; xyz<3; ++xyz) { const IntVec3& _1 = unit_intvec3(xyz); const IntVec3 r12pbra_m1 = r12pbra - _1; if (!ltzero(r12pbra_m1)) { if (norm == 1) { typedef GenIntegralSet_11_11 ChildType; ChildFactory factory(this); factory.wedge( R12v(_pbra(a,c),xyz) , _pket(b,d), mType(0u), R12kG12(R12_k_G12_Descr(0))); } else { typedef GenIntegralSet_11_11 ChildType; ChildFactory factory(this); R12k_R12l_G12_Descr odescr(r12pbra_m1,r12pket); factory.wedge( R12v(_pbra(a,c),xyz) , _pket(b,d), EmptySet(), R12kR12lG12(odescr)); } return; } } // Try reducing r12pket for(int xyz=0; xyz<3; ++xyz) { const IntVec3& _1 = unit_intvec3(xyz); const IntVec3 r12pket_m1 = r12pket - _1; if (!ltzero(r12pket_m1)) { if (norm == 1) { typedef GenIntegralSet_11_11 ChildType; ChildFactory factory(this); factory.wedge( _pbra(a,c) , R12v(_pket(b,d),xyz), mType(0u), R12kG12(R12_k_G12_Descr(0))); } else { typedef GenIntegralSet_11_11 ChildType; ChildFactory factory(this); R12k_R12l_G12_Descr odescr(r12pbra,r12pket_m1); factory.wedge( _pbra(a,c) , R12v(_pket(b,d),xyz), EmptySet(), R12kR12lG12(odescr)); } return; } } } }; #endif libint-2.3.0-beta.3/src/bin/libint/comp_11_r1dotr1g12_11.h000066400000000000000000000131701303576675600225120ustar00rootroot00000000000000/* * This file is a part of Libint. * Copyright (C) 2004-2014 Edward F. Valeev * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with this program. If not, see http://www.gnu.org/licenses/. * */ #ifndef _libint2_src_bin_libint_cr11r1dotr1g1211_h_ #define _libint2_src_bin_libint_cr11r1dotr1g1211_h_ #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include #include using namespace std; namespace libint2 { /** Compute relation for 2-e integrals of the r1.r1 x G12 operators. I is the integral set specialization that describes the integrals of the R1dotR1_G12 operator. */ template

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