From 0e29b1c264c0e0db42a5e8ab9eab04f1a0411f67 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Feb 2020 16:49:16 +0100 Subject: [PATCH 1/9] Basis warning --- data/basis/00_README.rst | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst index 9d3510c3..19b9ecf3 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -1,4 +1,11 @@ -# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal +# IMPORTANT NOTICE: +# Basis sets were obtained from the old EMSL Basis Set Exchange web site +# (https://bse.pnl.gov/bse/portal) in 2015. Today, the new web site +# https://www.basissetexchange.org contains updated versions of the basis +# sets with eventually the same name, but different data. +# +# Users are advised to use data from www.basissetexchange.org instead of the +# file provided in this directory. # File Name on EMSL BSE Description From 1191679173ade387eedb77985a078558194aba28 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Feb 2020 18:33:41 +0100 Subject: [PATCH 2/9] Removed basis set files and added configure/install script --- configure | 10 + data/basis/00_README.rst | 282 +- data/basis/3-21++g | 466 - data/basis/3-21++g_star | 241 - data/basis/3-21g | 1904 - data/basis/3-21g_star | 209 - data/basis/3-21gsp | 335 - data/basis/4-22gsp | 401 - data/basis/4-31g | 254 - data/basis/5zp | 1063 - data/basis/6-31++g | 639 - data/basis/6-31++g_star | 655 - data/basis/6-31++g_star_star | 680 - data/basis/6-31+g | 633 - data/basis/6-31+g_star | 671 - data/basis/6-311++g_2d_2p | 747 - data/basis/6-311++g_3df_3pd | 695 - data/basis/6-311++g_star_star | 697 - data/basis/6-311+g_star | 703 - data/basis/6-311G_star | 1015 - data/basis/6-311G_star_star | 1019 - data/basis/6-311g | 965 - data/basis/6-311g_2df_2pd | 385 - data/basis/6-31g | 1113 - data/basis/6-31g-Blaudeau | 75 - data/basis/6-31g_3df_3pd | 609 - data/basis/6-31g_star | 1169 - data/basis/6-31g_star-Blaudeau | 79 - data/basis/6-31g_star_star | 1173 - data/basis/6zp | 1291 - data/basis/ano-rcc | 57305 -------------------------- data/basis/ano2_ames | 849 - data/basis/ano_ames | 2162 - data/basis/ano_bauschlicher | 2487 -- data/basis/apr-cc-pv_q+d_z | 1227 - data/basis/aug-5zp | 1229 - data/basis/aug-cc-pcv5z | 709 - data/basis/aug-cc-pcv_t+d_z | 491 - data/basis/aug-cc-pcvdz | 897 - data/basis/aug-cc-pcvqz | 1598 - data/basis/aug-cc-pcvtz | 1228 - data/basis/aug-cc-pv5z | 7069 ---- data/basis/aug-cc-pv5z-pp | 7602 ---- data/basis/aug-cc-pv6z | 1519 - data/basis/aug-cc-pv_5+d_z | 727 - data/basis/aug-cc-pv_6+d_z | 835 - data/basis/aug-cc-pv_d+d_z | 409 - data/basis/aug-cc-pv_q+d_z | 589 - data/basis/aug-cc-pv_t+d_z | 505 - data/basis/aug-cc-pvdz | 3489 -- data/basis/aug-cc-pvdz-pp | 2458 -- data/basis/aug-cc-pvqz | 5689 --- data/basis/aug-cc-pvqz-nr | 3379 -- data/basis/aug-cc-pvqz-pp | 5723 --- data/basis/aug-cc-pvqz_sbd | 563 - data/basis/aug-cc-pvtz | 4431 -- data/basis/aug-cc-pvtz-nr | 2481 -- data/basis/aug-cc-pvtz-pp | 3907 -- data/basis/aug-cc-pvtz_sbd | 466 - data/basis/aug-cc-pwcv5z | 1339 - data/basis/aug-cc-pwcv5z-nr | 4839 --- data/basis/aug-cc-pwcvdz | 673 - data/basis/aug-cc-pwcvqz | 1383 - data/basis/aug-cc-pwcvqz-nr | 3559 -- data/basis/aug-cc-pwcvtz | 913 - data/basis/aug-cc-pwcvtz-nr | 2641 -- data/basis/aug-dzp | 4183 -- data/basis/aug-pc-0 | 521 - data/basis/aug-pc-1 | 2339 -- data/basis/aug-pc-2 | 1171 - data/basis/aug-pc-3 | 3985 -- data/basis/aug-pc-4 | 1483 - data/basis/aug-pcS-0 | 496 - data/basis/aug-pcS-1 | 713 - data/basis/aug-pcj-0 | 397 - data/basis/aug-pcj-0_2006 | 391 - data/basis/aug-pcj-1 | 569 - data/basis/aug-pcj-1_2006 | 563 - data/basis/aug-pcj-2 | 723 - data/basis/aug-pcj-2_2006 | 771 - data/basis/aug-pcj-3 | 997 - data/basis/aug-pcj-3_2006 | 1091 - data/basis/aug-pcj-4 | 1285 - data/basis/aug-pcj-4_2006 | 1403 - data/basis/aug-pcs-2 | 955 - data/basis/aug-pcs-3 | 1360 - data/basis/aug-pcs-4 | 1764 - data/basis/aug-pcseg-0 | 1091 - data/basis/aug-pcseg-1 | 1443 - data/basis/aug-pcseg-2 | 1991 - data/basis/aug-pcseg-3 | 2773 -- data/basis/aug-pcseg-4 | 3543 -- data/basis/aug-pcsseg-0 | 1169 - data/basis/aug-pcsseg-1 | 1551 - data/basis/aug-pcsseg-2 | 2109 - data/basis/aug-pcsseg-3 | 2917 -- data/basis/aug-pcsseg-4 | 3711 -- data/basis/aug-pv7z | 645 - data/basis/aug-qzp | 3997 -- data/basis/aug-tzp | 3322 -- data/basis/cc-pcv5z | 1618 - data/basis/cc-pcv5z0 | 138 - data/basis/cc-pcv5z_ames | 139 - data/basis/cc-pcv6z | 787 - data/basis/cc-pcvdz | 909 - data/basis/cc-pcvqz | 1615 - data/basis/cc-pcvqz_ames | 129 - data/basis/cc-pcvtz | 1250 - data/basis/cc-pcvtz_ames | 121 - data/basis/cc-pv5z | 7216 ---- data/basis/cc-pv5z-nr | 4499 -- data/basis/cc-pv5z-pp | 1798 - data/basis/cc-pv5z_ames | 282 - data/basis/cc-pv5z_ecp_bfd | 1021 - data/basis/cc-pv5z_ecp_ncsu | 3512 -- data/basis/cc-pv6z | 1327 - data/basis/cc-pv8z | 204 - data/basis/cc-pv9z | 146 - data/basis/cc-pv_5+d_z | 655 - data/basis/cc-pv_6+d_z | 751 - data/basis/cc-pv_d+d_z | 373 - data/basis/cc-pv_q+d_z | 529 - data/basis/cc-pv_t+d_z | 457 - data/basis/cc-pv_t+d_z+ | 343 - data/basis/cc-pvdz | 3371 -- data/basis/cc-pvdz-pp | 470 - data/basis/cc-pvqz | 5486 --- data/basis/cc-pvqz-nr | 3259 -- data/basis/cc-pvqz-pp | 1481 - data/basis/cc-pvqz_ames | 266 - data/basis/cc-pvqz_sdb | 555 - data/basis/cc-pvtz | 4273 -- data/basis/cc-pvtz+ | 339 - data/basis/cc-pvtz-nr | 2381 -- data/basis/cc-pvtz-pp | 799 - data/basis/cc-pvtz_ames | 254 - data/basis/cc-pvtz_sdb | 462 - data/basis/cc-pwcv5z | 1195 - data/basis/cc-pwcv5z-nr | 4699 --- data/basis/cc-pwcv5z-pp | 1938 - data/basis/cc-pwcvdz | 601 - data/basis/cc-pwcvdz-pp | 601 - data/basis/cc-pwcvqz | 1253 - data/basis/cc-pwcvqz-nr | 3439 -- data/basis/cc-pwcvqz-pp | 1625 - data/basis/cc-pwcvtz | 817 - data/basis/cc-pwcvtz-nr | 2541 -- data/basis/d-aug-cc-pv5z | 645 - data/basis/d-aug-cc-pv6z | 505 - data/basis/d-aug-cc-pvdz | 289 - data/basis/d-aug-cc-pvqz | 502 - data/basis/d-aug-cc-pvtz | 382 - data/basis/def2-qzvp | 4412 -- data/basis/def2-qzvpd | 4568 -- data/basis/def2-qzvpp | 4564 -- data/basis/def2-qzvppd | 4720 --- data/basis/def2-sv_p | 2304 -- data/basis/def2-svp | 2366 -- data/basis/def2-svpd | 2600 -- data/basis/def2-tzvp | 3021 -- data/basis/def2-tzvpd | 3227 -- data/basis/def2-tzvpp | 3181 -- data/basis/def2-tzvppd | 3387 -- data/basis/dunning_tz | 207 - data/basis/dz_dunning | 323 - data/basis/dz_dunning-hay | 426 - data/basis/dzp | 3818 -- data/basis/dzp_dunning | 349 - data/basis/dzpd_dunning | 197 - data/basis/dzpr_dunning | 382 - data/basis/dzq | 385 - data/basis/dzr_dunning | 360 - data/basis/dzvp | 2189 - data/basis/dzvp2 | 805 - data/basis/ecp10mdf | 177 - data/basis/ecp60mdf | 177 - data/basis/iglo-ii | 333 - data/basis/iglo-iii | 417 - data/basis/install.py | 106 + data/basis/jul-cc-pv_d+d_z | 849 - data/basis/jul-cc-pv_q+d_z | 1323 - data/basis/jul-cc-pv_t+d_z | 1081 - data/basis/jun-cc-pv_d+d_z | 817 - data/basis/jun-cc-pv_q+d_z | 1291 - data/basis/jun-cc-pv_t+d_z | 1049 - data/basis/lanl08 | 1335 - data/basis/lanl08+ | 331 - data/basis/lanl08d | 253 - data/basis/lanl08f | 865 - data/basis/lanl2dz_ecp | 1507 - data/basis/lanl2dz_mod | 811 - data/basis/lanl2dzdp_ecp | 341 - data/basis/lanl2tz | 845 - data/basis/lanl2tz+ | 311 - data/basis/lanl2tzf | 838 - data/basis/m6-31g | 496 - data/basis/maug-cc-pv_d+d_z | 817 - data/basis/maug-cc-pv_q+d_z | 1227 - data/basis/maug-cc-pv_t+d_z | 1019 - data/basis/maug-cc-pvdz | 805 - data/basis/maug-cc-pvqz | 1215 - data/basis/maug-cc-pvtz | 1005 - data/basis/may-cc-pv_q+d_z | 1017 - data/basis/may-cc-pv_t+d_z | 1017 - data/basis/mb_ecp_hay-wadt | 864 - data/basis/mg3s | 703 - data/basis/midi_bang | 270 - data/basis/midi_huzinaga | 374 - data/basis/mini | 337 - data/basis/mini_huzinaga | 337 - data/basis/pv6z | 297 - data/basis/pv7z | 731 - data/basis/pvdz_ahlrichs | 1119 - data/basis/pvtz_gamess | 515 - data/basis/pvtz_sadlej | 1150 - data/basis/qzp | 3613 -- data/basis/rlc_ecp_stuttgart | 1438 - data/basis/rsc_ano_ecp_stuttgart | 4320 -- data/basis/rsc_ecp_stuttgart | 3826 -- data/basis/sbkjc_p_2d | 875 - data/basis/sto-2g | 313 - data/basis/sto-3g | 1679 - data/basis/sto-3g_star | 193 - data/basis/sto-6g_star | 1529 - data/basis/sv_binning-curtiss | 259 - data/basis/sv_dunning-hay | 184 - data/basis/svp_binning-curtiss | 271 - data/basis/svp_dunning-hay | 202 - data/basis/svpd_dunning-hay | 222 - data/basis/svpdr | 193 - data/basis/svpr_dunning-hay | 181 - data/basis/svr_dunning-hay | 169 - data/basis/svrr_dunning-hay | 205 - data/basis/tzp | 3016 -- data/basis/tzv_ahlrichs | 1311 - data/basis/tzvp | 331 - data/basis/ugbs | 13843 ------- data/basis/uncontracted_1_partridge | 2539 -- data/basis/uncontracted_2_partridge | 2585 -- data/basis/uncontracted_3_partridge | 2155 - data/basis/uncontracted_4_partridge | 1001 - data/basis/vdz_ahlrichs | 1043 - data/basis/vdz_ecp_hay-wadt | 851 - data/basis/vdz_sbkjc_ecp | 1718 - data/basis/vtz_ahlrichs | 1311 - data/basis/vtz_binning-curtiss | 295 - data/basis/vtz_gamess | 483 - data/basis/vtz_mclean-chandler | 283 - data/basis/vtzp_binning-curtiss | 319 - data/basis/wachters+f | 496 - 250 files changed, 124 insertions(+), 420508 deletions(-) delete mode 100644 data/basis/3-21++g delete mode 100644 data/basis/3-21++g_star delete mode 100644 data/basis/3-21g delete mode 100644 data/basis/3-21g_star delete mode 100644 data/basis/3-21gsp delete mode 100644 data/basis/4-22gsp delete mode 100644 data/basis/4-31g delete mode 100644 data/basis/5zp delete mode 100644 data/basis/6-31++g delete mode 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100644 data/basis/def2-qzvp delete mode 100644 data/basis/def2-qzvpd delete mode 100644 data/basis/def2-qzvpp delete mode 100644 data/basis/def2-qzvppd delete mode 100644 data/basis/def2-sv_p delete mode 100644 data/basis/def2-svp delete mode 100644 data/basis/def2-svpd delete mode 100644 data/basis/def2-tzvp delete mode 100644 data/basis/def2-tzvpd delete mode 100644 data/basis/def2-tzvpp delete mode 100644 data/basis/def2-tzvppd delete mode 100644 data/basis/dunning_tz delete mode 100644 data/basis/dz_dunning delete mode 100644 data/basis/dz_dunning-hay delete mode 100644 data/basis/dzp delete mode 100644 data/basis/dzp_dunning delete mode 100644 data/basis/dzpd_dunning delete mode 100644 data/basis/dzpr_dunning delete mode 100644 data/basis/dzq delete mode 100644 data/basis/dzr_dunning delete mode 100644 data/basis/dzvp delete mode 100644 data/basis/dzvp2 delete mode 100644 data/basis/ecp10mdf delete mode 100644 data/basis/ecp60mdf delete mode 100644 data/basis/iglo-ii delete mode 100644 data/basis/iglo-iii create mode 100755 data/basis/install.py delete mode 100644 data/basis/jul-cc-pv_d+d_z delete mode 100644 data/basis/jul-cc-pv_q+d_z delete mode 100644 data/basis/jul-cc-pv_t+d_z delete mode 100644 data/basis/jun-cc-pv_d+d_z delete mode 100644 data/basis/jun-cc-pv_q+d_z delete mode 100644 data/basis/jun-cc-pv_t+d_z delete mode 100644 data/basis/lanl08 delete mode 100644 data/basis/lanl08+ delete mode 100644 data/basis/lanl08d delete mode 100644 data/basis/lanl08f delete mode 100644 data/basis/lanl2dz_ecp delete mode 100644 data/basis/lanl2dz_mod delete mode 100644 data/basis/lanl2dzdp_ecp delete mode 100644 data/basis/lanl2tz delete mode 100644 data/basis/lanl2tz+ delete mode 100644 data/basis/lanl2tzf delete mode 100644 data/basis/m6-31g delete mode 100644 data/basis/maug-cc-pv_d+d_z delete mode 100644 data/basis/maug-cc-pv_q+d_z delete mode 100644 data/basis/maug-cc-pv_t+d_z delete mode 100644 data/basis/maug-cc-pvdz delete mode 100644 data/basis/maug-cc-pvqz delete mode 100644 data/basis/maug-cc-pvtz delete mode 100644 data/basis/may-cc-pv_q+d_z delete mode 100644 data/basis/may-cc-pv_t+d_z delete mode 100644 data/basis/mb_ecp_hay-wadt delete mode 100644 data/basis/mg3s delete mode 100644 data/basis/midi_bang delete mode 100644 data/basis/midi_huzinaga delete mode 100644 data/basis/mini delete mode 100644 data/basis/mini_huzinaga delete mode 100644 data/basis/pv6z delete mode 100644 data/basis/pv7z delete mode 100644 data/basis/pvdz_ahlrichs delete mode 100644 data/basis/pvtz_gamess delete mode 100644 data/basis/pvtz_sadlej delete mode 100644 data/basis/qzp delete mode 100644 data/basis/rlc_ecp_stuttgart delete mode 100644 data/basis/rsc_ano_ecp_stuttgart delete mode 100644 data/basis/rsc_ecp_stuttgart delete mode 100644 data/basis/sbkjc_p_2d delete mode 100644 data/basis/sto-2g delete mode 100644 data/basis/sto-3g delete mode 100644 data/basis/sto-3g_star delete mode 100644 data/basis/sto-6g_star delete mode 100644 data/basis/sv_binning-curtiss delete mode 100644 data/basis/sv_dunning-hay delete mode 100644 data/basis/svp_binning-curtiss delete mode 100644 data/basis/svp_dunning-hay delete mode 100644 data/basis/svpd_dunning-hay delete mode 100644 data/basis/svpdr delete mode 100644 data/basis/svpr_dunning-hay delete mode 100644 data/basis/svr_dunning-hay delete mode 100644 data/basis/svrr_dunning-hay delete mode 100644 data/basis/tzp delete mode 100644 data/basis/tzv_ahlrichs delete mode 100644 data/basis/tzvp delete mode 100644 data/basis/ugbs delete mode 100644 data/basis/uncontracted_1_partridge delete mode 100644 data/basis/uncontracted_2_partridge delete mode 100644 data/basis/uncontracted_3_partridge delete mode 100644 data/basis/uncontracted_4_partridge delete mode 100644 data/basis/vdz_ahlrichs delete mode 100644 data/basis/vdz_ecp_hay-wadt delete mode 100644 data/basis/vdz_sbkjc_ecp delete mode 100644 data/basis/vtz_ahlrichs delete mode 100644 data/basis/vtz_binning-curtiss delete mode 100644 data/basis/vtz_gamess delete mode 100644 data/basis/vtz_mclean-chandler delete mode 100644 data/basis/vtzp_binning-curtiss delete mode 100644 data/basis/wachters+f diff --git a/configure b/configure index e8c22483..d2915a5e 100755 --- a/configure +++ b/configure @@ -20,6 +20,7 @@ export CC=gcc BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz" DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz" +BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz" EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.tar.gz" F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2" @@ -348,11 +349,20 @@ EOF execute << EOF cd "\${QP_ROOT}"/external tar --gunzip --extract --file ezfio.tar.gz + rm -f ezfio.tar.gz rm -rf ezfio mv EZFIO-* ezfio EOF + elif [[ ${PACKAGE} = bse ]] ; then + + download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz + execute << EOF + cd "\${QP_ROOT}"/external + tar --gunzip --extract --file bse.tar.gz + pip install -e basis_set_exchange-* +EOF elif [[ ${PACKAGE} = zlib ]] ; then download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst index 9d3510c3..92cae3f4 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -1,278 +1,12 @@ -# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal +Install in this directory the basis set files you use regularly. +GAMESS US format is required. -# File Name on EMSL BSE Description +Basis sets can be easily downloaded from the Basis Set Exchange Website +https://www.basissetexchange.org , or using the command-line tool they +provide. -3-21++g '3-21++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms -3-21g '3-21G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -3-21gsp '3-21GSP' VDZD Valence Double Zeta -3-21++g_star '3-21++G*' VDZD Valence Double Zeta + Diffuse Functions + Polarization -3-21g_star '3-21G*' VDZP Valence Double Zeta + Polarization on Second Row Atoms -4-22gsp '4-22GSP' VDZD Valence Double Zeta -4-31g '4-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -5zp '5ZP' All-electron 5 zeta plus polarization functions. -6-311++g_2d_2p '6-311++G(2d,2p)' VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms -6-311g_2df_2pd '6-311G(2df,2pd)' VTZ2P Valence Triple Zeta + Double Polarization -6-311++g_3df_3pd '6-311++G(3df,3pd)' VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms -6-311g '6-311G' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -6-311+g_star '6-311+G*' VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms -6-311G_star '6-311G*' VTZP Valence Triple Zeta + Polarization on Nonhydrogen -6-311++g_star_star '6-311++G**' VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms -6-311G_star_star '6-311G**' VTZP Valence Triple Zeta + Polarization on All Atoms -6-31g_3df_3pd '6-31G(3df,3pd)' VDZ3P Valence Double Zeta + Triple Polarization on All Atoms -6-31++g '6-31++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms -6-31g '6-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -6-31+g '6-31+G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO + Diffuse Functions on Heavy Atoms -6-31g-Blaudeau '6-31G-Blaudeau' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -6-31++g_star '6-31++G*' VDZD Valence Double Zeta + Diffuse Functions on All Atoms -6-31+g_star '6-31+G*' VDZPD Valence Double Zeta + Polarization (Li-Ar) -6-31g_star '6-31G*' VDZP Valence Double Zeta + Polarization (Li-Ar) -6-31g_star-Blaudeau '6-31G*-Blaudeau' VDZP Valence Double Zeta + Polarization on All Atoms -6-31++g_star_star '6-31++G**' VDZPD Valence Double Zeta + Diffuse and Polarization Functions -6-31g_star_star '6-31G**' VDZP Valence Double Zeta + Polarization on All Atoms -6zp '6ZP' All-electron 6 zeta plus polarization functions -ano2_ames 'NASA Ames ANO2' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -ano_ames 'NASA Ames ANO' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -ano_bauschlicher 'Bauschlicher ANO' VQZ3P Valence Quadruple zeta + Polarization on All Atoms -ano-pvdz_ecp_bfd 'N/A' ANO Double Zeta basis set to be used with BFD pseudo-potentials -ano-pvqz_ecp_bfd 'N/A' ANO Quadruple Zeta basis set to be used with BFD pseudo-potentials -ano-pvtz_ecp_bfd 'N/A' ANO Triple Zeta basis set to be used with BFD pseudo-potentials -ano-rcc 'ANO-RCC' full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality -apr-cc-pv_q+d_z 'apr-cc-pV(Q+d)Z' apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers. -aug-5zp 'A5ZP' All-electron augmented 5ZP. -aug-ano-pvdz_roos 'Roos Augmented Double Zeta ANO' VDZPD Valence Double Zeta + Polarization + Diffuse -aug-ano-pvtz_roos 'Roos Augmented Triple Zeta ANO' VTZ2PD Valence Triple Zeta + Polarization + Diffuse -aug-cc-pcv5z 'aug-cc-pCV5Z' 5Z4PD Quintuple Zeta + Polarization + Diffuse -aug-cc-pcvdz 'aug-cc-pCVDZ' DZ2PD Double Zeta + Polarization + Diffuse on All Atoms -aug-cc-pcvqz 'aug-cc-pCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms -aug-cc-pcv_t+d_z 'aug-cc-pCV(T+d)Z' Core-valence basis sets for second-row atoms (Al-Ar) -aug-cc-pcvtz 'aug-cc-pCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms -aug-cc-pv_5+d_z 'aug-cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -aug-cc-pv5z 'aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse -aug-cc-pv5z_ecp_bfd 'N/A' Augmented Quintuple Zeta basis set to be used with BFD pseudo-potentials -aug-cc-pv5z-pp 'aug-cc-pV5Z-PP' V5ZPD Valence Quintuple Zeta + Polarization on All Atoms -aug-cc-pv_6+d_z 'aug-cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse -aug-cc-pv6z 'aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse -aug-cc-pv_d+d_z 'aug-cc-pV(D+d)Z' VDZ2PD Valence Double Zeta + Polarization + Diffuse -aug-cc-pvdz 'aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse -aug-cc-pvdz_ecp_bfd 'N/A' Augmented Double Zeta basis set to be used with BFD pseudo-potentials -aug-cc-pvdz-pp 'aug-cc-pVDZ-PP' VDZPD Valence Double Zeta + Polarization on All Atoms -aug-cc-pv_q+d_z 'aug-cc-pV(Q+d)Z' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse -aug-cc-pvqz 'aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse -aug-cc-pvqz_ecp_bfd 'N/A' Augmented Quadruple Zeta basis set to be used with BFD pseudo-potentials -aug-cc-pvqz-nr 'aug-cc-pVQZ-NR' VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization -aug-cc-pvqz-pp 'aug-cc-pVQZ-PP' VQZPD Valence Quadruple Zeta + Polarization on All Atoms -aug-cc-pvqz_sbd 'SDB-aug-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -aug-cc-pv_t+d_z 'aug-cc-pV(T+d)Z' VTZ2PD Valence Triple Zeta + Polarization + Diffuse -aug-cc-pvtz 'aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse -aug-cc-pvtz_ecp_bfd 'N/A' Augmented Triple Zeta basis set to be used with BFD pseudo-potentials -aug-cc-pvtz-nr 'aug-cc-pVTZ-NR' VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization -aug-cc-pvtz-pp 'aug-cc-pVTZ-PP' VTZPD Valence Triple Zeta + Polarization on All Atoms -aug-cc-pvtz_sbd 'SDB-aug-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -aug-cc-pwcv5z 'aug-cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization on All Atoms -aug-cc-pwcv5z-nr 'aug-cc-pwCV5Z-NR' V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization -aug-cc-pwcvdz 'aug-cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core -aug-cc-pwcvqz 'aug-cc-pwCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms -aug-cc-pwcvqz-nr 'aug-cc-pwCVQZ-NR' VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization -aug-cc-pwcvtz 'aug-cc-pwCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms -aug-cc-pwcvtz-nr 'aug-cc-pwCVTZ-NR' VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization -aug-dzp 'ADZP' All-electron augmented DZP. -aug-pc-0 'aug-pc-0' N/A -aug-pc-1 'aug-pc-1' N/A -aug-pc-2 'aug-pc-2' N/A -aug-pc-3 'aug-pc-3' N/A -aug-pc-4 'aug-pc-4' N/A -aug-pcj-0_2006 'aug-pcJ-0_2006' N/A -aug-pcj-0 'aug-pcJ-0' N/A -aug-pcj-1_2006 'aug-pcJ-1_2006' N/A -aug-pcj-1 'aug-pcJ-1' N/A -aug-pcj-2_2006 'aug-pcJ-2_2006' N/A -aug-pcj-2 'aug-pcJ-2' N/A -aug-pcj-3_2006 'aug-pcJ-3_2006' N/A -aug-pcj-3 'aug-pcJ-3' N/A -aug-pcj-4_2006 'aug-pcJ-4_2006' N/A -aug-pcj-4 'aug-pcJ-4' N/A -aug-pcS-0 'aug-pcS-0' N/A -aug-pcS-1 'aug-pcS-1' N/A -aug-pcs-2 'aug-pcS-2' N/A -aug-pcs-3 'aug-pcS-3' N/A -aug-pcs-4 'aug-pcS-4' N/A -aug-pcseg-0 'aug-pcseg-0' Valence Double Zeta, Diffuse Augmented, DFT Optimized -aug-pcseg-1 'aug-pcseg-1' Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized -aug-pcseg-2 'aug-pcseg-2' Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized -aug-pcseg-3 'aug-pcseg-3' Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized -aug-pcseg-4 'aug-pcseg-4' Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized -aug-pcsseg-0 'aug-pcSseg-0' N/A -aug-pcsseg-1 'aug-pcSseg-1' N/A -aug-pcsseg-2 'aug-pcSseg-2' N/A -aug-pcsseg-3 'aug-pcSseg-3' N/A -aug-pcsseg-4 'aug-pcSseg-4' N/A -aug-pv7z 'aug-pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms -aug-qzp 'AQZP' All-electron augmented QZP. -aug-tzp 'ATZP' All-electron augmented TZP. -cc-pcv5z0 'cc-pCV5Z0' V5Z4P Valence Quintuple Zeta + Tight s and p functions -cc-pcv5z_ames 'NASA Ames cc-pCV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -cc-pcv5z 'cc-pCV5Z' N/A -cc-pcv6z 'cc-pCV6Z' correlation consistent core-valence sextuple-zeta basis sets for Al-Ar -cc-pcvdz 'cc-pCVDZ' DZP Double Zeta + Polarization + Tight Core -cc-pcvqz_ames 'NASA Ames cc-pCVQZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pcvqz 'cc-pCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core -cc-pcvtz_ames 'NASA Ames cc-pCVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pcvtz 'cc-pCVTZ' TZ2P Triple Zeta + Polarization + Tight Core -cc-pv_5+d_z 'cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -cc-pv5z_ames 'NASA Ames cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -cc-pv5z 'cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms -cc-pv5z_ecp_bfd 'N/A' Quintuple Zeta basis set to be used with BFD pseudo-potentials -cc-pv5z-nr 'cc-pV5Z-NR' 5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization -cc-pv5z-pp 'cc-pV5Z-PP' cc-pV5Z-PP for Hf - Pt -cc-pv_6+d_z 'cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms -cc-pv6z 'cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms -cc-pv8z 'cc-pV8Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms -cc-pv9z 'cc-pV9Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms -cc-pv_d+d_z 'cc-pV(D+d)Z' VDZP Valence Double Zeta + Polarization on All Atoms -cc-pvdz 'cc-pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms -cc-pvdz_ecp_bfd 'N/A' Double Zeta basis set to be used with BFD pseudo-potentials -cc-pvdz-pp 'cc-pVDZ-PP' cc-pVDZ-PP for Hf - Pt -cc-pv_q+d_z 'cc-pV(Q+d)Z' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -cc-pvqz_ames 'NASA Ames cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -cc-pvqz 'cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -cc-pvqz_ecp_bfd 'N/A' Quadruple Zeta basis set to be used with BFD pseudo-potentials -cc-pvqz-nr 'cc-pVQZ-NR' QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization -cc-pvqz-pp 'cc-pVQZ-PP' N/A -cc-pvqz_sdb 'SDB-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms -cc-pv_t+d_z+ 'cc-pV(T+d)Z+' cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms. -cc-pv_t+d_z 'cc-pV(T+d)Z' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pvtz_ames 'NASA Ames cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pvtz+ 'cc-pVTZ+' cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set. -cc-pvtz 'cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pvtz_ecp_bfd 'N/A' Triple Zeta basis set to be used with BFD pseudo-potentials -cc-pvtz-nr 'cc-pVTZ-NR' TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization -cc-pvtz-pp 'cc-pVTZ-PP' cc-pVTZ-PP for Hf - Pt -cc-pvtz_sdb 'SDB-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms -cc-pwcv5z 'cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization + Tight Core -cc-pwcv5z-nr 'cc-pwCV5Z-NR' 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization -cc-pwcv5z-pp 'cc-pwCV5Z-PP' cc-pwCV5Z-PP for Hf - Pt -cc-pwcvdz 'cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core -cc-pwcvdz-pp 'cc-pwCVDZ-PP' N/A -cc-pwcvqz 'cc-pwCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core -cc-pwcvqz-nr 'cc-pwCVQZ-NR' QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization -cc-pwcvqz-pp 'cc-pwCVQZ-PP' N/A -cc-pwcvtz 'cc-pwCVTZ' TZ2P Triple Zeta + Polarization + Tight Core -cc-pwcvtz-nr 'cc-pwCVTZ-NR' TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization -chipman-dzp 'Chipman DZP' DZP Double Zeta + Polarization -chipman-dzp+diffuse 'Chipman DZP + Diffuse' DZPD Double Zeta + Polarization + Diffuse -d-aug-cc-pv5z 'd-aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse -d-aug-cc-pv6z 'd-aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse -d-aug-cc-pvdz 'd-aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse -d-aug-cc-pvqz 'd-aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse -d-aug-cc-pvtz 'd-aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse -def2-qzvpd 'Def2-QZVPD' def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions -def2-qzvp 'Def2-QZVP' N/A -def2-qzvppd 'Def2-QZVPPD' def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions -def2-qzvpp 'Def2-QZVPP' N/A -def2-svpd 'Def2-SVPD' def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions -def2-sv_p 'Def2-SV(P)' N/A -def2-svp 'Def2-SVP' N/A -def2-tzvpd 'Def2-TZVPD' def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions -def2-tzvp 'Def2-TZVP' N/A -def2-tzvppd 'Def2-TZVPPD' def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions -def2-tzvpp 'Def2-TZVPP' N/A -dunning_tz 'TZ (Dunning)' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -dz_dunning 'DZ (Dunning)' DZ Double Zeta: 2 Functions/AO -dz_dunning-hay 'DZ + Double Rydberg (Dunning-Hay)' DZ2R Double Zeta + Double Rydberg Functions -dzpd_dunning 'DZP + Diffuse (Dunning)' DZPD Double Zeta + Polarization + Diffuse -dzp_dunning 'DZP (Dunning)' DZP Double Zeta + Polarization on All Atoms -dzp 'DZP' All-electron double zeta plus polarization functions. -dzpr_dunning 'DZP + Rydberg (Dunning)' DZP1R Double Zeta + Polarization on All Atoms -dzq 'DZQ' N/A -dzr_dunning 'DZ + Rydberg (Dunning)' DZ1R Double Zeta: 2 Functions/AO -dzvp2 'DZVP2 (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT -dzvp 'DZVP (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT -ecp10mdf 'ECP10MDF' N/A -ecp60mdf 'ECP60MDF' N/A -iglo-ii 'IGLO-II' VDZP Valence Double Zeta + Polarization on All Atoms -iglo-iii 'IGLO-III' VTZP Valence Triple Zeta + Polarization on All Atoms -jul-cc-pv_d+d_z 'jul-cc-pV(D+d)Z' jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers -jul-cc-pv_q+d_z 'jul-cc-pV(Q+d)Z' jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers -jul-cc-pv_t+d_z 'jul-cc-pV(T+d)Z' jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers -jun-cc-pv_d+d_z 'jun-cc-pV(D+d)Z' jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers -jun-cc-pv_q+d_z 'jun-cc-pV(Q+d)Z' jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers. -jun-cc-pv_t+d_z 'jun-cc-pV(T+d)Z' jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers -lanl08d 'LANL08d' Uncontracted basis + Polarization + Diffuse ECP -lanl08f 'LANL08(f)' uncontracted basis set + f polarization -lanl08 'LANL08' Uncontracted basis set -lanl08+ 'LANL08+' uncontracted basis set + diffuse d function -lanl2dzdp_ecp 'LANL2DZdp ECP' DZP Double Zeta + Polarization + Diffuse ECP -lanl2dz_ecp 'LANL2DZ ECP' DZ Double Zeta Basis Set designed for an ECP -lanl2dz_mod 'modified LANL2DZ' transition-metal LANL2DZ basis sets including optimized outer p functions -lanl2tzf 'LANL2TZ(f)' TZ triple zeta basis set designed for an ECP + f polarization -lanl2tz 'LANL2TZ' N/A -lanl2tz+ 'LANL2TZ+' TZ triple zeta basis set designed for an ECP + diffuse d function -m6-31g 'm6-31G' Improved 6-31G basis set for first-row transition metals -maug-cc-pv_d+d_z 'maug-cc-pV(D+d)Z' maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z. -maug-cc-pvdz 'maug-cc-pVDZ' maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ. -maug-cc-pv_q+d_z 'maug-cc-pV(Q+d)Z' maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z. -maug-cc-pvqz 'maug-cc-pVQZ' maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ -maug-cc-pv_t+d_z 'maug-cc-pV(T+d)Z' Minimally augmented cc-pV(T+d)Z -maug-cc-pvtz 'maug-cc-pVTZ' maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ. -may-cc-pv_q+d_z 'may-cc-pV(Q+d)Z' may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers -may-cc-pv_t+d_z 'may-cc-pV(T+d)Z' may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers -mb_ecp_hay-wadt 'Hay-Wadt MB (n+1) ECP' MB Minimal Basis Set designed for an ECP -mg3s 'MG3S' MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople's 6-311++G** basis set. -midi_bang 'MIDI!' VDZP Valence Double Zeta + Polarization on some atoms -midi_huzinaga 'MIDI (Huzinaga)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -mini_huzinaga 'MINI (Huzinaga)' MB Minimal Basis: 1 Function/AO -mini 'MINI (Scaled)' MB Minimal Basis: 1 Function/AO -pv6z 'pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms -pv7z 'pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms -pvdz_ahlrichs 'Ahlrichs pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms -pvtz_gamess 'GAMESS PVTZ' VTZP Valence Triple Zeta + Polarization on All Atoms -pvtz_sadlej 'Sadlej pVTZ' VTZ2P Valence Triple zeta + Polarization on All Atoms -qzp 'QZP' All-electron quadruple zeta plus polarization functions. -rlc_ecp_stuttgart 'Stuttgart RLC ECP' DZ Double Zeta Basis Set designed for an ECP -rsc_ano_ecp_stuttgart 'Stuttgart RSC ANO/ECP' QZ Quadruple Zeta Basis Set designed for an ECP -rsc_ecp_stuttgart 'Stuttgart RSC 1997 ECP' DZ Double Zeta Basis Set designed for an ECP -sbkjc_p_2d 'SBKJC Polarized (p,2d) - LFK' N/A -sto-2g 'STO-2G' MB Minimal Basis: 1 Function/AO -sto-3g_star 'STO-3G*' MBP Minimal Basis + Polarization on second row -sto-3g 'STO-3G' MB Minimal Basis: 1 Function/AO -sto-6g_star 'STO-6G' MB Minimal Basis: 1 Function/AO -sv_binning-curtiss 'Binning/Curtiss SV' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -sv_dunning-hay 'SV (Dunning-Hay)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -svp_binning-curtiss 'Binning/Curtiss SVP' VDZP Valence Double Zeta + Polarization -svpd_dunning-hay 'SVP + Diffuse (Dunning-Hay)' VDZPD Valence Double Zeta + Polarization + Diffuse -svpdr 'SVP + Diffuse + Rydberg' VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg -svp_dunning-hay 'SVP (Dunning-Hay)' VDZP Valence Double Zeta + Polarization on All Atoms -svpr_dunning-hay 'SVP + Rydberg (Dunning-Hay)' VDZP1R Valence Double Zeta + Polarization + Rydberg -svr_dunning-hay 'SV + Rydberg (Dunning-Hay)' VDZ1R Valence Double Zeta + Diffuse Rydberg Functions -svrr_dunning-hay 'SV + Double Rydberg (Dunning-Hay)' Valence Double Zeta + Double Rydberg Functions -tzp 'TZP' All-electron triple zeta plus polarization functions. -tzv_ahlrichs 'Ahlrichs TZV' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -tzvp 'TZVP (DFT Orbital)' VTZP Valence Triple Zeta + Polarization designed for DFT -ugbs 'UGBS' UGBS basis by de Castro and Jorge -uncontracted_1_partridge 'Partridge Uncontracted 1' 1D UNCONTR Uncontracted (s,p) Sets (Smallest) -uncontracted_2_partridge 'Partridge Uncontracted 2' 1D UNCONTR Uncontracted (s,p) Sets (Intermediate) -uncontracted_3_partridge 'Partridge Uncontracted 3' 1D UNCONTR Uncontracted (s,p) Sets (Large) -uncontracted_4_partridge 'Partridge Uncontracted 4' 1D UNCONTR Uncontracted (s,p) Sets (Large) -vdz_ahlrichs 'Ahlrichs VDZ' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO -vdz_ecp_hay-wadt 'Hay-Wadt VDZ (n+1) ECP' VDZ Valence Double Zeta designed for an ECP -vdz_sbkjc_ecp 'SBKJC VDZ ECP' VDZ Valence Double Zeta designed for an ECP -vtz_ahlrichs 'Ahlrichs VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -vtz_binning-curtiss 'Binning/Curtiss VTZ' VTZ Valence Triple Zeta: 3 Functions/valence AO -vtz_gamess 'GAMESS VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO -vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Valence Triple Zeta: 3 Functions/Valence AO -vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization -wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms - -aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ -cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/ +The `install.sh` script proposed in this directory will try to download and +install the MolSSI-BSE / basis_set_exchange database, and provide a few common +basis sets. - - -# ; vim::nowrap diff --git a/data/basis/3-21++g b/data/basis/3-21++g deleted file mode 100644 index e70eb11d..00000000 --- a/data/basis/3-21++g +++ /dev/null @@ -1,466 +0,0 @@ -HYDROGEN -S 2 - 1 5.4471780 0.1562850 - 2 0.8245470 0.9046910 -S 1 - 1 0.1831920 1.0000000 -S 1 - 1 0.0360000 1.0000000 - -LITHIUM -S 3 - 1 36.8382000 0.0696686 - 2 5.4817200 0.3813460 - 3 1.1132700 0.6817020 -S 2 - 1 0.5402050 -0.2631270 - 2 0.1022550 1.1433900 -P 2 - 1 0.5402050 0.1615460 - 2 0.1022550 0.9156630 -S 1 - 1 0.0285650 1.0000000 -P 1 - 1 0.0285650 1.0000000 -S 1 - 1 0.0074000 1.0000000 -P 1 - 1 0.0074000 1.0000000 - -BERYLLIUM -S 3 - 1 71.8876000 0.0644263 - 2 10.7289000 0.3660960 - 3 2.2220500 0.6959340 -S 2 - 1 1.2954800 -0.4210640 - 2 0.2688810 1.2240700 -P 2 - 1 1.2954800 0.2051320 - 2 0.2688810 0.8825280 -S 1 - 1 0.0773500 1.0000000 -P 1 - 1 0.0773500 1.0000000 -S 1 - 1 0.0207000 1.0000000 -P 1 - 1 0.0207000 1.0000000 - -BORON -S 3 - 1 116.4340000 0.0629605 - 2 17.4314000 0.3633040 - 3 3.6801600 0.6972550 -S 2 - 1 2.2818700 -0.3686620 - 2 0.4652480 1.1994400 -P 2 - 1 2.2818700 0.2311520 - 2 0.4652480 0.8667640 -S 1 - 1 0.1243280 1.0000000 -P 1 - 1 0.1243280 1.0000000 -S 1 - 1 0.0315000 1.0000000 -P 1 - 1 0.0315000 1.0000000 - -CARBON -S 3 - 1 172.2560000 0.0617669 - 2 25.9109000 0.3587940 - 3 5.5333500 0.7007130 -S 2 - 1 3.6649800 -0.3958970 - 2 0.7705450 1.2158400 -P 2 - 1 3.6649800 0.2364600 - 2 0.7705450 0.8606190 -S 1 - 1 0.1958570 1.0000000 -P 1 - 1 0.1958570 1.0000000 -S 1 - 1 0.0438000 1.0000000 -P 1 - 1 0.0438000 1.0000000 - -NITROGEN -S 3 - 1 242.7660000 0.0598657 - 2 36.4851000 0.3529550 - 3 7.8144900 0.7065130 -S 2 - 1 5.4252200 -0.4133010 - 2 1.1491500 1.2244200 -P 2 - 1 5.4252200 0.2379720 - 2 1.1491500 0.8589530 -S 1 - 1 0.2832050 1.0000000 -P 1 - 1 0.2832050 1.0000000 -S 1 - 1 0.0639000 1.0000000 -P 1 - 1 0.0639000 1.0000000 - -OXYGEN -S 3 - 1 322.0370000 0.0592394 - 2 48.4308000 0.3515000 - 3 10.4206000 0.7076580 -S 2 - 1 7.4029400 -0.4044530 - 2 1.5762000 1.2215600 -P 2 - 1 7.4029400 0.2445860 - 2 1.5762000 0.8539550 -S 1 - 1 0.3736840 1.0000000 -P 1 - 1 0.3736840 1.0000000 -S 1 - 1 0.0845000 1.0000000 -P 1 - 1 0.0845000 1.0000000 - -FLUORINE -S 3 - 1 413.8010000 0.0585483 - 2 62.2446000 0.3493080 - 3 13.4340000 0.7096320 -S 2 - 1 9.7775900 -0.4073270 - 2 2.0861700 1.2231400 -P 2 - 1 9.7775900 0.2466800 - 2 2.0861700 0.8523210 -S 1 - 1 0.4823830 1.0000000 -P 1 - 1 0.4823830 1.0000000 -S 1 - 1 0.1076000 1.0000000 -P 1 - 1 0.1076000 1.0000000 - -NEON -S 3 - 1 515.7240000 0.0581430 - 2 77.6538000 0.3479510 - 3 16.8136000 0.7107140 -S 2 - 1 12.4830000 -0.4099220 - 2 2.6645100 1.2243100 -P 2 - 1 12.4830000 0.2474600 - 2 2.6645100 0.8517430 -S 1 - 1 0.6062500 1.0000000 -P 1 - 1 0.6062500 1.0000000 -S 1 - 1 0.1300000 1.0000000 -P 1 - 1 0.1300000 1.0000000 - -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -S 1 - 1 0.0076000 1.0000000 -P 1 - 1 0.0076000 1.0000000 - -MAGNESIUM -S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 -S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 -S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 -S 1 - 1 0.0464011 1.0000000 -P 1 - 1 0.0464011 1.0000000 -S 1 - 1 0.0146000 1.0000000 -P 1 - 1 0.0146000 1.0000000 - -ALUMINUM -S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 -S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 -S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 -S 1 - 1 0.0639088 1.0000000 -P 1 - 1 0.0639088 1.0000000 -S 1 - 1 0.0318000 1.0000000 -P 1 - 1 0.0318000 1.0000000 - -SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -S 1 - 1 0.0331000 1.0000000 -P 1 - 1 0.0331000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -S 1 - 1 0.0348000 1.0000000 -P 1 - 1 0.0348000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 3 45.1554000 0.6781900 -S 3 - 1 60.8014000 -0.0987639 - 2 13.9765000 0.0511338 - 3 3.8871000 0.9913370 -P 3 - 1 60.8014000 0.1085980 - 2 13.9765000 0.4586820 - 3 3.8871000 0.6019620 -S 2 - 1 1.3529900 -0.2224010 - 2 0.5269550 1.1825200 -P 2 - 1 1.3529900 0.2192160 - 2 0.5269550 0.8223210 -S 1 - 1 0.1667140 1.0000000 -P 1 - 1 0.1667140 1.0000000 -S 1 - 1 0.0483000 1.0000000 -P 1 - 1 0.0483000 1.0000000 - -ARGON -S 3 - 1 1553.7100000 0.0641707 - 2 234.6780000 0.3787970 - 3 51.0121000 0.6797520 -S 3 - 1 70.0453000 -0.0974661 - 2 16.1473000 0.0390569 - 3 4.5349200 0.9999160 -P 3 - 1 70.0453000 0.1076190 - 2 16.1473000 0.4595760 - 3 4.5349200 0.6000410 -S 2 - 1 1.5420900 -0.1768660 - 2 0.6072670 1.1469000 -P 2 - 1 1.5420900 0.2556870 - 2 0.6072670 0.7898420 -S 1 - 1 0.1953730 1.0000000 -P 1 - 1 0.1953730 1.0000000 -S 1 - 1 0.0600000 1.0000000 -P 1 - 1 0.0600000 1.0000000 - -POTASSIUM -S 3 - 1 1721.1755000 0.0648747 - 2 260.0163300 0.3808593 - 3 56.6245540 0.6773681 -S 3 - 1 71.5572000 -0.1093429 - 2 15.4389400 0.1130640 - 3 4.4745510 0.9462575 -P 3 - 1 71.5572000 0.1339654 - 2 15.4389400 0.5302673 - 3 4.4745510 0.5117992 -S 3 - 1 4.1212750 -0.2699730 - 2 1.1886210 0.3646323 - 3 0.3756740 0.8107533 -P 3 - 1 4.1212750 0.0199492 - 2 1.1886210 0.4340213 - 3 0.3756740 0.6453226 -S 2 - 1 0.2445770 -0.2688250 - 2 0.0389720 1.1289830 -P 2 - 1 0.2445770 0.0003081 - 2 0.0389720 0.9998787 -S 1 - 1 0.0160630 1.0000000 -P 1 - 1 0.0160630 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 - -CALCIUM -S 3 - 1 1915.4348000 0.0646240 - 2 289.5332400 0.3798380 - 3 63.1063520 0.6783290 -S 3 - 1 80.3974400 -0.1093030 - 2 17.3307500 0.1089000 - 3 5.0836240 0.9492770 -P 3 - 1 80.3974400 0.1354330 - 2 17.3307500 0.5372220 - 3 5.0836240 0.5018040 -S 3 - 1 4.7822290 -0.2816070 - 2 1.4625580 0.3410510 - 3 0.4792230 0.8381040 -P 3 - 1 4.7822290 0.0190090 - 2 1.4625580 0.4360380 - 3 0.4792230 0.6386710 -S 2 - 1 0.4396820 -0.2697050 - 2 0.0591300 1.1132930 -P 2 - 1 0.4396820 0.0003080 - 2 0.0591300 0.9998960 -S 1 - 1 0.0238970 1.0000000 -P 1 - 1 0.0238970 1.0000000 -S 1 - 1 0.0071000 1.0000000 -P 1 - 1 0.0071000 1.0000000 - - diff --git a/data/basis/3-21++g_star b/data/basis/3-21++g_star deleted file mode 100644 index a24a9cb9..00000000 --- a/data/basis/3-21++g_star +++ /dev/null @@ -1,241 +0,0 @@ -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -S 1 - 1 0.0076000 1.0000000 -P 1 - 1 0.0076000 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -MAGNESIUM -S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 -S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 -S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 -S 1 - 1 0.0464011 1.0000000 -P 1 - 1 0.0464011 1.0000000 -S 1 - 1 0.0146000 1.0000000 -P 1 - 1 0.0146000 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -ALUMINUM -S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 -S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 -S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 -S 1 - 1 0.0639088 1.0000000 -P 1 - 1 0.0639088 1.0000000 -S 1 - 1 0.0318000 1.0000000 -P 1 - 1 0.0318000 1.0000000 -D 1 - 1 0.3250000 1.0000000 - -SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -S 1 - 1 0.0331000 1.0000000 -P 1 - 1 0.0331000 1.0000000 -D 1 - 1 0.4500000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -S 1 - 1 0.0348000 1.0000000 -P 1 - 1 0.0348000 1.0000000 -D 1 - 1 0.5500000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 -D 1 - 1 0.6500000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 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1 322.1246000 0.1488370 - 2 70.0904600 0.5919470 - 3 22.1764100 0.4221710 -S 3 - 1 23.9276300 -0.3024720 - 2 8.4751140 0.2700840 - 3 2.9429340 0.9159200 -P 3 - 1 23.9276300 0.0248370 - 2 8.4751140 0.4934780 - 3 2.9429340 0.5709830 -S 3 - 1 2.9409660 -0.3519850 - 2 0.8523560 0.4972550 - 3 0.3215370 0.7238600 -P 3 - 1 2.9409660 0.0097230 - 2 0.8523560 0.4983220 - 3 0.3215370 0.5650560 -S 2 - 1 0.3480420 -0.2851470 - 2 0.0481770 1.1209390 -P 2 - 1 0.3480420 0.0003080 - 2 0.0481770 0.9998930 -S 1 - 1 0.0218030 1.0000000 -P 1 - 1 0.0218030 1.0000000 -D 3 - 1 44.5661150 0.1451270 - 2 11.8814890 0.5130680 - 3 3.3875580 0.5676640 - -YTTRIUM -S 3 - 1 7646.4210000 0.0618910 - 2 1156.8630000 0.3702070 - 3 253.7152000 0.6877560 -S 3 - 1 341.8540000 -0.1119000 - 2 74.2098600 0.0868050 - 3 23.5135200 0.9667850 -P 3 - 1 341.8540000 0.1485720 - 2 74.2098600 0.5943070 - 3 23.5135200 0.4196040 -S 3 - 1 18.8626000 -1.4778730 - 2 16.4540500 1.3472590 - 3 3.4845000 1.0062310 -P 3 - 1 18.8626000 -0.7041410 - 2 16.4540500 1.0578620 - 3 3.4845000 0.7393820 -S 3 - 1 3.2217330 -0.3699580 - 2 1.0507050 0.4308640 - 3 0.3925920 0.8020870 -P 3 - 1 3.2217330 0.0024940 - 2 1.0507050 0.4537620 - 3 0.3925920 0.6130680 -S 2 - 1 0.4327640 -0.3464580 - 2 0.0570120 1.1327770 -P 2 - 1 0.4327640 -0.0013370 - 2 0.0570120 1.0004400 -S 1 - 1 0.0237540 1.0000000 -P 1 - 1 0.0237540 1.0000000 -D 3 - 1 50.3537500 0.1367960 - 2 13.5307800 0.5019060 - 3 3.9449960 0.5788600 -D 2 - 1 1.5301370 0.3384030 - 2 0.6300670 0.7293290 -D 1 - 1 0.2165880 1.0000000 - -ZIRCONIUM -S 3 - 1 8084.5920000 0.0615780 - 2 1221.6680000 0.3693990 - 3 267.6917000 0.6887280 -S 3 - 1 361.0212000 -0.1119070 - 2 78.3049500 0.0858400 - 3 24.8452300 0.9675130 -P 3 - 1 361.0212000 0.1487620 - 2 78.3049500 0.5965690 - 3 24.8452300 0.4167850 -S 3 - 1 20.0062800 -1.5443490 - 2 17.5741500 1.4095960 - 3 3.7429850 1.0093490 -P 3 - 1 20.0062800 -0.7568480 - 2 17.5741500 1.1120900 - 3 3.7429850 0.7368020 -S 3 - 1 3.5547880 -0.3793870 - 2 1.1789920 0.4232850 - 3 0.4446970 0.8140680 -P 3 - 1 3.5547880 0.0025990 - 2 1.1789920 0.4599760 - 3 0.4446970 0.6058490 -S 2 - 1 0.5050490 -0.3295120 - 2 0.0621160 1.1207090 -P 2 - 1 0.5050490 -0.0012490 - 2 0.0621160 1.0003840 -S 1 - 1 0.0255800 1.0000000 -P 1 - 1 0.0255800 1.0000000 -D 3 - 1 54.7232300 0.1348240 - 2 14.7741600 0.5005540 - 3 4.3589610 0.5787820 -D 2 - 1 1.8628420 0.2850320 - 2 0.6433130 0.7972070 -D 1 - 1 0.1993950 1.0000000 - -NIOBIUM -S 3 - 1 8466.5170000 0.0618040 - 2 1281.2610000 0.3698050 - 3 281.2311000 0.6880790 -S 3 - 1 379.4729000 -0.1121060 - 2 82.3358900 0.0865030 - 3 26.2224800 0.9670570 -P 3 - 1 379.4729000 0.1496670 - 2 82.3358900 0.5987180 - 3 26.2224800 0.4132380 -S 3 - 1 21.1629400 -1.5551310 - 2 18.5897800 1.4179390 - 3 4.0099810 1.0106200 -P 3 - 1 21.1629400 -0.7554620 - 2 18.5897800 1.1139660 - 3 4.0099810 0.7327670 -S 3 - 1 3.8363750 -0.3891040 - 2 1.3033250 0.4349700 - 3 0.4934310 0.8115900 -P 3 - 1 3.8363750 0.0032900 - 2 1.3033250 0.4716450 - 3 0.4934310 0.5936990 -S 2 - 1 0.5723730 -0.3156090 - 2 0.0682030 1.1140470 -P 2 - 1 0.5723730 -0.0011330 - 2 0.0682030 1.0003380 -S 1 - 1 0.0271570 1.0000000 -P 1 - 1 0.0271570 1.0000000 -D 3 - 1 59.0121900 0.1337100 - 2 16.0127900 0.5000390 - 3 4.7771850 0.5775380 -D 2 - 1 1.9704430 0.3106810 - 2 0.6619350 0.7800690 -D 1 - 1 0.2059970 1.0000000 - -MOLYBDENUM -S 3 - 1 8899.4910000 0.0617060 - 2 1346.7640000 0.3694540 - 3 295.6352000 0.6884340 -S 3 - 1 399.3139000 -0.1121440 - 2 86.5935600 0.0860110 - 3 27.6390400 0.9674330 -P 3 - 1 399.3139000 0.1500660 - 2 86.5935600 0.6007690 - 3 27.6390400 0.4103860 -S 3 - 1 22.5029200 -1.4223060 - 2 19.4917100 1.2841850 - 3 4.2781800 1.0108660 -P 3 - 1 22.5029200 -0.6680660 - 2 19.4917100 1.0303460 - 3 4.2781800 0.7283480 -S 3 - 1 4.1630210 -0.3964230 - 2 1.4353050 0.4370790 - 3 0.5437820 0.8148460 -P 3 - 1 4.1630210 0.0029630 - 2 1.4353050 0.4791470 - 3 0.5437820 0.5864870 -S 2 - 1 0.6318010 -0.3033620 - 2 0.0732580 1.1084130 -P 2 - 1 0.6318010 -0.0010790 - 2 0.0732580 1.0003130 -S 1 - 1 0.0280250 1.0000000 -P 1 - 1 0.0280250 1.0000000 -D 3 - 1 63.7804500 0.1317390 - 2 17.3735800 0.4985320 - 3 5.2307840 0.5781780 -D 2 - 1 2.2709370 0.3112640 - 2 0.7546530 0.7810340 -D 1 - 1 0.2351420 1.0000000 - -TECHNETIUM -S 3 - 1 9329.4820000 0.0617120 - 2 1412.5060000 0.3693370 - 3 310.2643000 0.6884720 -S 3 - 1 418.8175000 -0.1124030 - 2 91.2507800 0.0853180 - 3 29.1121200 0.9681770 -P 3 - 1 418.8175000 0.1500720 - 2 91.2507800 0.6000570 - 3 29.1121200 0.4109860 -S 3 - 1 25.9106400 -1.3804460 - 2 23.2677000 1.1979000 - 3 4.7070830 1.0526490 -P 3 - 1 25.9106400 -1.6552710 - 2 23.2677000 1.9860200 - 3 4.7070830 0.7290340 -S 3 - 1 4.4411380 -0.4041140 - 2 1.5956390 0.4398380 - 3 0.5955600 0.8219360 -P 3 - 1 4.4411380 0.0122910 - 2 1.5956390 0.4632070 - 3 0.5955600 0.5983830 -S 2 - 1 0.6738810 -0.2700030 - 2 0.0772410 1.0991500 -P 2 - 1 0.6738810 -0.0009200 - 2 0.0772410 1.0002640 -S 1 - 1 0.0286960 1.0000000 -P 1 - 1 0.0286960 1.0000000 -D 3 - 1 68.7837500 0.1296930 - 2 18.8038900 0.4966190 - 3 5.7052280 0.5795470 -D 2 - 1 2.5991640 0.3092190 - 2 0.8622760 0.7829060 -D 1 - 1 0.2706070 1.0000000 - -RUTHENIUM -S 3 - 1 9786.1610000 0.0616050 - 2 1481.4770000 0.3689820 - 3 325.4122000 0.6888450 -S 3 - 1 439.8665000 -0.1123910 - 2 95.7627300 0.0846940 - 3 30.6056600 0.9686380 -P 3 - 1 439.8665000 0.1503790 - 2 95.7627300 0.6019290 - 3 30.6056600 0.4084640 -S 3 - 1 27.2773700 -1.3955530 - 2 24.5108200 1.2108520 - 3 5.0089460 1.0540450 -P 3 - 1 27.2773700 -1.6686180 - 2 24.5108200 2.0027900 - 3 5.0089460 0.7251440 -S 3 - 1 4.7658120 -0.4103630 - 2 1.7345310 0.4480030 - 3 0.6466360 0.8198080 -P 3 - 1 4.7658120 0.0112740 - 2 1.7345310 0.4727030 - 3 0.6466360 0.5898430 -S 2 - 1 0.7406620 -0.2639660 - 2 0.0821710 1.0948570 -P 2 - 1 0.7406620 -0.0007620 - 2 0.0821710 1.0002120 -S 1 - 1 0.0300970 1.0000000 -P 1 - 1 0.0300970 1.0000000 -D 3 - 1 73.9833000 0.1277600 - 2 20.2814900 0.4951470 - 3 6.1942980 0.5806550 -D 2 - 1 2.8891080 0.3159940 - 2 0.9539610 0.7780660 -D 1 - 1 0.2958810 1.0000000 - 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1 482.4783000 -0.1126790 - 2 105.0590000 0.0846120 - 3 33.6814500 0.9687870 -P 3 - 1 482.4783000 0.1510790 - 2 105.0590000 0.6050920 - 3 33.6814500 0.4039800 -S 3 - 1 30.1865400 -1.4185470 - 2 27.1664200 1.2294440 - 3 5.6359340 1.0570830 -P 3 - 1 30.1865400 -1.7098170 - 2 27.1664200 2.0493080 - 3 5.6359340 0.7186300 -S 3 - 1 5.4753740 -0.4172610 - 2 1.9976040 0.4705880 - 3 0.7439300 0.8046360 -P 3 - 1 5.4753740 0.0115840 - 2 1.9976040 0.4974550 - 3 0.7439300 0.5655270 -S 2 - 1 0.8901630 -0.2784320 - 2 0.0928210 1.0930280 -P 2 - 1 0.8901630 -0.0012720 - 2 0.0928210 1.0003320 -S 1 - 1 0.0337740 1.0000000 -P 1 - 1 0.0337740 1.0000000 -D 3 - 1 84.2369100 0.1256430 - 2 23.2491900 0.4937200 - 3 7.1967600 0.5803430 -D 2 - 1 3.4730770 0.3281540 - 2 1.1480500 0.7680270 -D 1 - 1 0.3548110 1.0000000 - -SILVER -S 3 - 1 11190.7800000 0.0614950 - 2 1695.0770000 0.3684050 - 3 372.6752000 0.6893250 -S 3 - 1 504.6162000 -0.1126580 - 2 109.8718000 0.0840280 - 3 35.2951300 0.9692340 -P 3 - 1 504.6162000 0.1514800 - 2 109.8718000 0.6065140 - 3 35.2951300 0.4018300 -S 3 - 1 31.5687700 -1.4220280 - 2 28.3439700 1.2340980 - 3 5.9451270 1.0556830 -P 3 - 1 31.5687700 -1.6733660 - 2 28.3439700 2.0189760 - 3 5.9451270 0.7126890 -S 3 - 1 5.8002560 -0.4196170 - 2 2.1272560 0.4843500 - 3 0.7935510 0.7952030 -P 3 - 1 5.8002560 0.0143040 - 2 2.1272560 0.5071940 - 3 0.7935510 0.5539740 -S 2 - 1 0.9285440 -0.2523000 - 2 0.0972550 1.0873920 -P 2 - 1 0.9285440 -0.0014810 - 2 0.0972550 1.0003880 -S 1 - 1 0.0349330 1.0000000 -P 1 - 1 0.0349330 1.0000000 -D 3 - 1 89.9333500 0.1240160 - 2 24.8749600 0.4923830 - 3 7.7381910 0.5814970 -D 2 - 1 3.7965570 0.3314260 - 2 1.2566440 0.7651630 -D 1 - 1 0.3881330 1.0000000 - -CADMIUM -S 3 - 1 11686.0900000 0.0614270 - 2 1770.1110000 0.3681570 - 3 389.2090000 0.6895720 -S 3 - 1 527.6004000 -0.1125920 - 2 114.8329000 0.0832700 - 3 36.9582900 0.9697980 -P 3 - 1 527.6004000 0.1518050 - 2 114.8329000 0.6077600 - 3 36.9582900 0.3999630 -S 3 - 1 33.0154800 -1.4064710 - 2 29.5454300 1.2181560 - 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1 6.5723600 -0.4284830 - 2 2.5021580 0.4633640 - 3 0.9420250 0.8219680 -P 3 - 1 6.5723600 0.0109130 - 2 2.5021580 0.5036760 - 3 0.9420250 0.5581810 -S 2 - 1 1.0012210 -0.4364170 - 2 0.1659700 1.1898930 -P 2 - 1 1.0012210 0.0231630 - 2 0.1659700 0.9903310 -S 1 - 1 0.0543400 1.0000000 -P 1 - 1 0.0543400 1.0000000 -D 3 - 1 102.1735600 0.1205560 - 2 28.3946320 0.4884980 - 3 8.9248050 0.5850190 -D 3 - 1 4.5353640 0.2508570 - 2 1.5371480 0.5693110 - 3 0.4994920 0.3840640 - -TIN -S 3 - 1 12741.6740000 0.0611350 - 2 1928.4692000 0.3672930 - 3 423.8079700 0.6905450 -S 3 - 1 574.2875000 -0.1127460 - 2 124.9537000 0.0828630 - 3 40.3957600 0.9701510 -P 3 - 1 574.2875000 0.1525800 - 2 124.9537000 0.6110110 - 3 40.3957600 0.3951550 -S 3 - 1 48.8066200 -0.2824530 - 2 23.8358800 0.0660560 - 3 7.0482960 1.0819870 -P 3 - 1 48.8066200 -0.1509630 - 2 23.8358800 0.5399680 - 3 7.0482960 0.6604820 -S 3 - 1 6.9733780 -0.4340360 - 2 2.6930400 0.4610290 - 3 1.0259580 0.8285580 -P 3 - 1 6.9733780 0.0119510 - 2 2.6930400 0.5067190 - 3 1.0259580 0.5529110 -S 2 - 1 1.1314630 -0.5252080 - 2 0.2034090 1.2292260 -P 2 - 1 1.1314630 0.0210710 - 2 0.2034090 0.9905910 -S 1 - 1 0.0705640 1.0000000 -P 1 - 1 0.0705640 1.0000000 -D 3 - 1 108.0563000 0.1198240 - 2 30.1315760 0.4875910 - 3 9.5300360 0.5849870 -D 3 - 1 4.9626100 0.2529490 - 2 1.7120830 0.5727610 - 3 0.5771950 0.3690390 - -ANTIMONY -S 3 - 1 13289.3830000 0.0609840 - 2 2010.5218000 0.3668490 - 3 441.6981500 0.6910500 -S 3 - 1 598.8890000 -0.1127200 - 2 130.0385000 0.0826440 - 3 42.1328600 0.9702580 -P 3 - 1 598.8890000 0.1530670 - 2 130.0385000 0.6135970 - 3 42.1328600 0.3916990 -S 3 - 1 51.5133300 -0.2770430 - 2 24.4359500 0.0575030 - 3 7.4209310 1.0847030 -P 3 - 1 51.5133300 -0.1378700 - 2 24.4359500 0.5363550 - 3 7.4209310 0.6508680 -S 3 - 1 7.3142350 -0.4403810 - 2 2.8440530 0.4737340 - 3 1.1058550 0.8221350 -P 3 - 1 7.3142350 0.0153050 - 2 2.8440530 0.5160830 - 3 1.1058550 0.5387570 -S 2 - 1 1.2786370 -0.6016950 - 2 0.2412320 1.2586920 -P 2 - 1 1.2786370 0.0222530 - 2 0.2412320 0.9896430 -S 1 - 1 0.0866300 1.0000000 -P 1 - 1 0.0866300 1.0000000 -D 3 - 1 115.8095500 0.1166280 - 2 32.3058350 0.4834360 - 3 10.2503280 0.5901400 -D 3 - 1 5.4862100 0.2483660 - 2 1.9216200 0.5743150 - 3 0.6660630 0.3643040 - -TELLURIUM -S 3 - 1 13796.5600000 0.0610860 - 2 2088.8798000 0.3669630 - 3 459.3931900 0.6907940 -S 3 - 1 623.2631000 -0.1128200 - 2 135.3600000 0.0822520 - 3 44.0004800 0.9706010 -P 3 - 1 623.2631000 0.1534190 - 2 135.3600000 0.6149000 - 3 44.0004800 0.3895160 -S 3 - 1 54.1907800 -0.2744120 - 2 25.8203900 0.0518300 - 3 7.8095830 1.0876220 -P 3 - 1 54.1907800 -0.1433310 - 2 25.8203900 0.5391880 - 3 7.8095830 0.6522850 -S 3 - 1 7.7642170 -0.4467310 - 2 3.0439320 0.4694700 - 3 1.1992530 0.8298110 -P 3 - 1 7.7642170 0.0127460 - 2 3.0439320 0.5221230 - 3 1.1992530 0.5326610 -S 2 - 1 1.3403640 -0.5904700 - 2 0.2780880 1.2819680 -P 2 - 1 1.3403640 0.0255880 - 2 0.2780880 0.9871020 -S 1 - 1 0.0967260 1.0000000 -P 1 - 1 0.0967260 1.0000000 -D 3 - 1 121.4083000 0.1169140 - 2 34.0152170 0.4835560 - 3 10.8691380 0.5883860 -D 3 - 1 5.8031110 0.2601940 - 2 2.0580660 0.5797760 - 3 0.7328300 0.3405580 - -IODINE -S 3 - 1 14351.1860000 0.0610030 - 2 2173.0741000 0.3666400 - 3 477.8720500 0.6911310 -S 3 - 1 648.1887000 -0.1128510 - 2 140.3064000 0.0832280 - 3 45.6988000 0.9697520 -P 3 - 1 648.1887000 0.1541140 - 2 140.3064000 0.6194620 - 3 45.6988000 0.3837580 -S 3 - 1 56.6946900 -0.2736970 - 2 27.4887500 0.0465000 - 3 8.2090960 1.0915760 -P 3 - 1 56.6946900 -0.1523220 - 2 27.4887500 0.5437690 - 3 8.2090960 0.6561680 -S 3 - 1 8.1916790 -0.4508280 - 2 3.2445960 0.4632090 - 3 1.3004890 0.8386360 -P 3 - 1 8.1916790 0.0118700 - 2 3.2445960 0.5265250 - 3 1.3004890 0.5266080 -S 2 - 1 1.4513800 -0.6658520 - 2 0.3281030 1.3285840 -P 2 - 1 1.4513800 0.0275410 - 2 0.3281030 0.9851370 -S 1 - 1 0.1150760 1.0000000 -P 1 - 1 0.1150760 1.0000000 -D 3 - 1 128.0902600 0.1158640 - 2 35.9823780 0.4820490 - 3 11.5511160 0.5894450 -D 3 - 1 6.1461520 0.2681820 - 2 2.2209370 0.5800610 - 3 0.8099120 0.3262260 - -XENON -S 3 - 1 14902.2360000 0.0609970 - 2 2256.5383000 0.3666290 - 3 496.3731700 0.6911150 -S 3 - 1 673.6611000 -0.1129130 - 2 145.8491000 0.0829050 - 3 47.5770800 0.9700290 -P 3 - 1 673.6611000 0.1544270 - 2 145.8491000 0.6206170 - 3 47.5770800 0.3820040 -S 3 - 1 59.1675200 -0.2739770 - 2 28.6115900 0.0455300 - 3 8.5965960 1.0925280 -P 3 - 1 59.1675200 -0.1518570 - 2 28.6115900 0.5471510 - 3 8.5965960 0.6519540 -S 3 - 1 8.6386760 -0.4558410 - 2 3.4628180 0.4617360 - 3 1.4010400 0.8442880 -P 3 - 1 8.6386760 0.0095850 - 2 3.4628180 0.5298190 - 3 1.4010400 0.5235980 -S 2 - 1 1.5784740 -0.7277720 - 2 0.3750810 1.3627970 -P 2 - 1 1.5784740 0.0280720 - 2 0.3750810 0.9842640 -S 1 - 1 0.1331790 1.0000000 -P 1 - 1 0.1331790 1.0000000 -D 3 - 1 134.9133100 0.1150110 - 2 37.9563870 0.4815950 - 3 12.2274750 0.5896130 -D 3 - 1 6.6004930 0.2718840 - 2 2.3980510 0.5855570 - 3 0.8864820 0.3127460 - -CESIUM -S 3 - 1 15525.8660000 0.0607240 - 2 2349.0055000 0.3658420 - 3 516.2355500 0.6920470 -S 3 - 1 687.5050500 -0.1102130 - 2 67.1911570 0.7272030 - 3 27.9920030 0.3401430 -S 3 - 1 60.1681880 -0.2753150 - 2 10.8686940 0.8901280 - 3 4.7407050 0.2648630 -S 3 - 1 9.8871630 -0.3688270 - 2 2.3693430 0.8325820 - 3 1.1416760 0.3887890 -S 3 - 1 1.7690780 -0.3409420 - 2 0.3836200 0.7000970 - 3 0.1713060 0.4934520 -S 2 - 1 0.2118490 -0.2750220 - 2 0.0403240 0.1936040 -S 1 - 1 0.0170580 1.0000000 -P 3 - 1 1024.2833000 0.0791850 - 2 239.6488900 0.4199330 - 3 71.2555480 0.6432510 -P 3 - 1 139.4586400 -0.0331230 - 2 25.8108100 0.3891080 - 3 10.1394520 0.6790330 -P 3 - 1 4.3242440 0.3816690 - 2 1.9364150 0.5769760 - 3 0.8145050 0.1154050 -P 1 - 1 0.5945840 1.0000000 -P 1 - 1 0.2749920 1.0000000 -P 1 - 1 0.1115530 1.0000000 -D 3 - 1 144.0513900 0.1118300 - 2 40.5051460 0.4768350 - 3 13.0862440 0.5954170 -D 3 - 1 7.3715780 0.2537250 - 2 2.7248240 0.5788860 - 3 1.0266780 0.3325980 - - diff --git a/data/basis/3-21g_star b/data/basis/3-21g_star deleted file mode 100644 index f2203936..00000000 --- a/data/basis/3-21g_star +++ /dev/null @@ -1,209 +0,0 @@ -SODIUM -S 3 - 1 547.6130000 0.0674911 - 2 82.0678000 0.3935050 - 3 17.6917000 0.6656050 -S 3 - 1 17.5407000 -0.1119370 - 2 3.7939800 0.2546540 - 3 0.9064410 0.8444170 -P 3 - 1 17.5407000 0.1282330 - 2 3.7939800 0.4715330 - 3 0.9064410 0.6042730 -S 2 - 1 0.5018240 -0.2196600 - 2 0.0609458 1.0891200 -P 2 - 1 0.5018240 0.0090665 - 2 0.0609458 0.9972020 -S 1 - 1 0.0244349 1.0000000 -P 1 - 1 0.0244349 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -MAGNESIUM -S 3 - 1 652.8410000 0.0675982 - 2 98.3805000 0.3917780 - 3 21.2996000 0.6666610 -S 3 - 1 23.3727000 -0.1102460 - 2 5.1995300 0.1841190 - 3 1.3150800 0.8963990 -P 3 - 1 23.3727000 0.1210140 - 2 5.1995300 0.4628100 - 3 1.3150800 0.6069070 -S 2 - 1 0.6113490 -0.3611010 - 2 0.1418410 1.2150500 -P 2 - 1 0.6113490 0.0242633 - 2 0.1418410 0.9866730 -S 1 - 1 0.0464011 1.0000000 -P 1 - 1 0.0464011 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -ALUMINUM -S 3 - 1 775.7370000 0.0668347 - 2 116.9520000 0.3890610 - 3 25.3326000 0.6694680 -S 3 - 1 29.4796000 -0.1079020 - 2 6.6331400 0.1462450 - 3 1.7267500 0.9237300 -P 3 - 1 29.4796000 0.1175740 - 2 6.6331400 0.4611740 - 3 1.7267500 0.6055350 -S 2 - 1 0.9461600 -0.3203270 - 2 0.2025060 1.1841200 -P 2 - 1 0.9461600 0.0519383 - 2 0.2025060 0.9726600 -S 1 - 1 0.0639088 1.0000000 -P 1 - 1 0.0639088 1.0000000 -D 1 - 1 0.3250000 1.0000000 - -SILICON -S 3 - 1 910.6550000 0.0660823 - 2 137.3360000 0.3862290 - 3 29.7601000 0.6723800 -S 3 - 1 36.6716000 -0.1045110 - 2 8.3172900 0.1074100 - 3 2.2164500 0.9514460 -P 3 - 1 36.6716000 0.1133550 - 2 8.3172900 0.4575780 - 3 2.2164500 0.6074270 -S 2 - 1 1.0791300 -0.3761080 - 2 0.3024220 1.2516500 -P 2 - 1 1.0791300 0.0671030 - 2 0.3024220 0.9568830 -S 1 - 1 0.0933392 1.0000000 -P 1 - 1 0.0933392 1.0000000 -D 1 - 1 0.4500000 1.0000000 - -PHOSPHORUS -S 3 - 1 1054.9000000 0.0655410 - 2 159.1950000 0.3840360 - 3 34.5304000 0.6745410 -S 3 - 1 44.2866000 -0.1021300 - 2 10.1019000 0.0815920 - 3 2.7399700 0.9697880 -P 3 - 1 44.2866000 0.1108510 - 2 10.1019000 0.4564950 - 3 2.7399700 0.6069360 -S 2 - 1 1.2186500 -0.3714950 - 2 0.3955460 1.2709900 -P 2 - 1 1.2186500 0.0915820 - 2 0.3955460 0.9349240 -S 1 - 1 0.1228110 1.0000000 -P 1 - 1 0.1228110 1.0000000 -D 1 - 1 0.5500000 1.0000000 - -SULFUR -S 3 - 1 1210.6200000 0.0650070 - 2 182.7470000 0.3820400 - 3 39.6673000 0.6765450 -S 3 - 1 52.2236000 -0.1003100 - 2 11.9629000 0.0650880 - 3 3.2891100 0.9814550 -P 3 - 1 52.2236000 0.1096460 - 2 11.9629000 0.4576490 - 3 3.2891100 0.6042610 -S 2 - 1 1.2238400 -0.2860890 - 2 0.4573030 1.2280600 -P 2 - 1 1.2238400 0.1647770 - 2 0.4573030 0.8708550 -S 1 - 1 0.1422690 1.0000000 -P 1 - 1 0.1422690 1.0000000 -D 1 - 1 0.6500000 1.0000000 - -CHLORINE -S 3 - 1 1376.4000000 0.0645827 - 2 207.8570000 0.3803630 - 3 45.1554000 0.6781900 -S 3 - 1 60.8014000 -0.0987639 - 2 13.9765000 0.0511338 - 3 3.8871000 0.9913370 -P 3 - 1 60.8014000 0.1085980 - 2 13.9765000 0.4586820 - 3 3.8871000 0.6019620 -S 2 - 1 1.3529900 -0.2224010 - 2 0.5269550 1.1825200 -P 2 - 1 1.3529900 0.2192160 - 2 0.5269550 0.8223210 -S 1 - 1 0.1667140 1.0000000 -P 1 - 1 0.1667140 1.0000000 -D 1 - 1 0.7500000 1.0000000 - -ARGON -S 3 - 1 1553.7100000 0.0641707 - 2 234.6780000 0.3787970 - 3 51.0121000 0.6797520 -S 3 - 1 70.0453000 -0.0974661 - 2 16.1473000 0.0390569 - 3 4.5349200 0.9999160 -P 3 - 1 70.0453000 0.1076190 - 2 16.1473000 0.4595760 - 3 4.5349200 0.6000410 -S 2 - 1 1.5420900 -0.1768660 - 2 0.6072670 1.1469000 -P 2 - 1 1.5420900 0.2556870 - 2 0.6072670 0.7898420 -S 1 - 1 0.1953730 1.0000000 -P 1 - 1 0.1953730 1.0000000 -D 1 - 1 0.8500000 1.0000000 - - diff --git a/data/basis/3-21gsp b/data/basis/3-21gsp deleted file mode 100644 index 285d9833..00000000 --- a/data/basis/3-21gsp +++ /dev/null @@ -1,335 +0,0 @@ -HYDROGEN -S 2 - 1 4.50036231 0.15631167 - 2 0.68128924 0.90466909 -S 1 - 1 0.15137639 1.0000000 - -HELIUM -S 2 - 1 13.62310172 0.17525420 - 2 1.99894370 0.89346310 -S 1 - 1 0.38294258 1.0000000 - -LITHIUM -S 3 - 1 261.70980712 0.02718392 - 2 39.38599444 0.19946919 - 3 8.90009112 0.84471834 -S 2 - 1 2.4055052 0.5668080 - 2 0.7056404 0.4969321 -P 2 - 1 2.4055052 -0.0003168 - 2 0.7056404 1.0002034 -S 1 - 1 0.0477987 1.0000000 -P 1 - 1 0.0477987 1.0000000 - -BERYLLIUM -S 3 - 1 503.79744442 0.02656239 - 2 75.82361701 0.19608914 - 3 17.18781371 0.84744314 -S 2 - 1 4.7133022 0.5525236 - 2 1.4188020 0.5089785 -P 2 - 1 4.7133022 -0.0093932 - 2 1.4188020 1.0061113 -S 1 - 1 0.1045489 1.0000000 -P 1 - 1 0.1045489 1.0000000 - -BORON -S 3 - 1 338.23459961 0.03374414 - 2 50.98058060 0.23775108 - 3 11.39060370 0.81212145 -S 2 - 1 0.5671686 0.2264994 - 2 0.1423699 0.8250854 -P 2 - 1 0.5671686 0.4391700 - 2 0.1423699 0.6809589 -S 1 - 1 3.0318278 1.0000000 -P 1 - 1 3.0318278 1.0000000 - -CARBON -S 3 - 1 499.24042249 0.03330322 - 2 75.25419194 0.23617745 - 3 16.86538669 0.81336259 -S 2 - 1 0.8973948 0.2400857 - 2 0.2174677 0.8160376 -P 2 - 1 0.8973948 0.4621468 - 2 0.2174677 0.6652910 -S 1 - 1 4.5266045 1.0000000 -P 1 - 1 4.5266045 1.0000000 - -NITROGEN -S 3 - 1 693.92431602 0.03294106 - 2 104.60302038 0.23480293 - 3 23.49023698 0.81448223 -S 2 - 1 1.2906896 0.2487678 - 2 0.3074229 0.8099703 -P 2 - 1 1.2906896 0.4766938 - 2 0.3074229 0.6545521 -S 1 - 1 6.3345667 1.0000000 -P 1 - 1 6.3345667 1.0000000 - -OXYGEN -S 3 - 1 910.10034975 0.03280967 - 2 137.19711335 0.23422391 - 3 30.85279077 0.81490980 -S 2 - 1 1.7288589 0.2738966 - 2 0.3995477 0.7911244 -P 2 - 1 1.7288589 0.4815575 - 2 0.3995477 0.6544786 -S 1 - 1 8.3506598 1.0000000 -P 1 - 1 8.3506598 1.0000000 - -FLUORINE -S 3 - 1 1162.26781448 0.03263225 - 2 175.21411023 0.23347259 - 3 39.44340117 0.81551836 -S 2 - 1 0.5074697 0.7810006 - 2 2.2356275 0.2875295 -P 2 - 1 0.5074697 0.6514899 - 2 2.2356275 0.4876855 -S 1 - 1 10.6990817 1.0000000 -P 1 - 1 10.6990817 1.0000000 - -NEON -S 3 - 1 1451.46006052 0.03243674 - 2 218.80907282 0.23265762 - 3 49.29660639 0.81620225 -S 2 - 1 0.6313923 0.7759737 - 2 2.8144747 0.2945506 -P 2 - 1 0.6313923 0.6484726 - 2 2.8144747 0.4928525 -S 1 - 1 13.3889540 1.0000000 -P 1 - 1 13.3889540 1.0000000 - -SODIUM -S 3 - 1 7320.01017255 0.02330366 - 2 1099.21475690 0.17562017 - 3 248.47102766 0.86488331 -S 3 - 1 68.1051728 0.3540283 - 2 20.8661276 0.5735751 - 3 6.4946014 0.1673502 -P 3 - 1 68.1051728 0.0462077 - 2 20.8661276 0.2134710 - 3 6.4946014 0.8276304 -S 2 - 1 2.0250827 0.5518979 - 2 0.6063515 0.5101106 -P 2 - 1 2.0250827 0.6104457 - 2 0.6063515 0.4887760 -S 1 - 1 0.0420443 1.0000000 -P 1 - 1 0.0420443 1.0000000 - -MAGNESIUM -S 3 - 1 9468.12001271 0.02306231 - 2 1421.53310401 0.17358024 - 3 321.28960847 0.86656933 -S 3 - 1 88.0806445 0.3278306 - 2 27.0170116 0.5707361 - 3 8.5871857 0.1985993 -P 3 - 1 88.0806445 0.0456736 - 2 27.0170116 0.2108545 - 3 8.5871857 0.8281090 -S 2 - 1 2.7439323 0.4841054 - 2 0.8579011 0.5735537 -P 2 - 1 2.7439323 0.6090629 - 2 0.8579011 0.4838957 -S 1 - 1 0.0720620 1.0000000 -P 1 - 1 0.0720620 1.0000000 - -ALUMINUM -S 3 - 1 11793.72923854 0.02289401 - 2 1770.45604036 0.17213922 - 3 400.06339907 0.86776492 -S 3 - 1 109.6400702 0.3105346 - 2 33.6478488 0.5666240 - 3 10.8373747 0.2211995 -P 3 - 1 109.6400702 0.0451815 - 2 33.6478488 0.2092805 - 3 10.8373747 0.8284277 -S 2 - 1 3.5254310 0.4406920 - 2 1.1426148 0.6125828 -P 2 - 1 3.5254310 0.6117759 - 2 1.1426148 0.4758892 -S 1 - 1 0.1132940 1.0000000 -P 1 - 1 0.1132940 1.0000000 - -SILICON -S 3 - 1 13955.62828382 0.02280973 - 2 2094.81304780 0.17143469 - 3 473.12990622 0.86836878 -S 3 - 1 129.4740398 0.3061627 - 2 39.6916235 0.5663350 - 3 12.8265855 0.2259984 -P 3 - 1 129.4740398 0.0228097 - 2 39.6916235 0.2097172 - 3 12.8265855 0.8279136 -S 2 - 1 4.2220107 0.4376679 - 2 1.4174756 0.6125188 -P 2 - 1 4.2220107 0.6281427 - 2 1.4174756 0.4536954 -S 1 - 1 0.1638884 1.0000000 -P 1 - 1 0.1638884 1.0000000 - -PHOSPHORUS -S 3 - 1 15151.94544206 0.02286522 - 2 2274.34114677 0.17211413 - 3 513.08292993 0.86787870 -S 3 - 1 139.8203604 0.3270060 - 2 42.6622982 0.5743894 - 3 13.5916282 0.1952971 -P 3 - 1 139.8203604 0.0228652 - 2 42.6622982 0.2145737 - 3 13.5916282 0.8251566 -S 2 - 1 4.4731734 0.5288481 - 2 1.5583886 0.5196746 -P 2 - 1 4.4731734 0.6843779 - 2 1.5583886 0.3881232 -S 1 - 1 0.2203438 1.0000000 -P 1 - 1 0.2203438 1.0000000 - -SULFUR -S 3 - 1 12715.98885260 0.02351515 - 2 1909.10567091 0.17838697 - 3 429.10047704 0.86294128 -S 3 - 1 115.2856604 0.4539866 - 2 34.5442995 0.5613456 - 3 10.4321074 0.0647941 -P 3 - 1 115.2856604 0.0508694 - 2 34.5442995 0.2501660 - 3 10.4321074 0.7988686 -S 2 - 1 0.7834588 0.1604044 - 2 0.2143250 0.8748423 -P 2 - 1 0.7834588 0.3429796 - 2 0.2143250 0.7527595 -S 1 - 1 3.2298061 1.0000000 -P 1 - 1 3.2298061 1.0000000 - -CHLORINE -S 3 - 1 14500.35608106 0.02344138 - 2 2176.80649430 0.17792925 - 3 488.98549689 0.86335580 -S 3 - 1 131.1386603 0.4530395 - 2 39.2194217 0.5631736 - 3 11.8894499 0.0636309 -P 3 - 1 131.1386603 0.0509077 - 2 39.2194217 0.2500132 - 3 11.8894499 0.7986268 -S 2 - 1 0.8699623 0.2313082 - 2 0.2462718 0.8137426 -P 2 - 1 0.8699623 0.3970012 - 2 0.2462718 0.7022388 -S 1 - 1 3.7221385 1.0000000 -P 1 - 1 3.7221385 1.0000000 - -ARGON -S 3 - 1 16573.92190582 0.02334667 - 2 2487.85495144 0.17728956 - 3 558.59858877 0.86391334 -S 3 - 1 149.6098098 0.4474468 - 2 44.6949256 0.5662798 - 3 13.6070650 0.0667210 -P 3 - 1 149.6098098 0.0505754 - 2 44.6949256 0.2494461 - 3 13.6070650 0.7988248 -S 2 - 1 1.0080542 0.2633373 - 2 0.2877699 0.7855456 -P 2 - 1 1.0080542 0.4261746 - 2 0.2877699 0.6751394 -S 1 - 1 4.3095468 1.0000000 -P 1 - 1 4.3095468 1.0000000 - - diff --git a/data/basis/4-22gsp b/data/basis/4-22gsp deleted file mode 100644 index 61a9f8be..00000000 --- a/data/basis/4-22gsp +++ /dev/null @@ -1,401 +0,0 @@ -HYDROGEN -S 2 - 1 13.01072961 0.13140985 - 2 1.96226117 0.92113973 -S 2 - 1 0.44453873 0.52276833 - 2 0.12194975 0.54767537 - -HELIUM -S 2 - 1 38.35494849 0.14069699 - 2 5.76890973 0.91521787 -S 2 - 1 1.23994099 0.51813571 - 2 0.29757820 0.56557984 - -LITHIUM -S 4 - 1 6.22125269 0.78078507 - 2 22.26326619 0.24241842 - 3 97.91236393 0.05071977 - 4 651.92839884 0.00665110 -S 2 - 1 0.6332111 0.4493916 - 2 1.9317406 0.6032110 -P 2 - 1 0.6332111 0.9782011 - 2 1.9317406 0.0311949 -S 2 - 1 0.0724516 0.5053142 - 2 0.0281069 0.5343244 -P 2 - 1 0.0724516 0.5607442 - 2 0.0281069 0.5041073 - -BERYLLIUM -S 4 - 1 1281.42397277 0.00638749 - 2 192.45605825 0.04892235 - 3 43.77835437 0.23614153 - 4 12.28075755 0.78695107 -S 2 - 1 3.8605221 0.5829254 - 2 1.2886152 0.4686491 -P 2 - 1 3.8605221 0.0490595 - 2 1.2886152 0.9651129 -S 2 - 1 0.1803211 0.4747599 - 2 0.0590865 0.5785516 -P 2 - 1 0.1803211 0.6556898 - 2 0.0590865 0.4276269 - -BORON -S 4 - 1 14.79897262 0.77662984 - 2 53.13843475 0.24686659 - 3 233.85790611 0.05163985 - 4 1556.51868555 0.00681146 -S 2 - 1 4.5729469 0.7318617 - 2 1.4651351 0.3145084 -P 2 - 1 4.5729469 0.2130000 - 2 1.4651351 0.8427725 -S 2 - 1 0.3951872 0.4119663 - 2 0.1115842 0.6519406 -P 2 - 1 0.3951872 0.5213535 - 2 0.1115842 0.5875077 - -CARBON -S 4 - 1 2324.66403640 0.00663675 - 2 349.22183834 0.05032142 - 3 79.30064261 0.24296909 - 4 22.00625885 0.78100128 -S 2 - 1 2.0355583 0.2977252 - 2 6.7042043 0.7508876 -P 2 - 1 2.0355583 0.8331265 - 2 6.7042043 0.2307614 -S 2 - 1 0.1660944 0.6202031 - 2 0.5944799 0.4464955 -P 2 - 1 0.1660944 0.5650697 - 2 0.5944799 0.5457846 - -NITROGEN -S 4 - 1 3386.19941553 0.00641147 - 2 508.59363913 0.04868181 - 3 115.40912068 0.23762421 - 4 31.91269701 0.78678387 -S 2 - 1 2.8366964 0.3040602 - 2 9.6071525 0.7472116 -P 2 - 1 2.8366964 0.8351146 - 2 9.6071525 0.2312800 -S 2 - 1 0.2325638 0.6084392 - 2 0.8408824 0.4597622 -P 2 - 1 0.2325638 0.5526279 - 2 0.8408824 0.5597836 - -OXYGEN -S 4 - 1 4530.85789482 0.00629477 - 2 680.44844407 0.04781525 - 3 154.30182625 0.23478343 - 4 42.51652760 0.78995730 -S 2 - 1 12.6632599 0.7578720 - 2 3.6103608 0.2949348 -P 2 - 1 12.6632599 0.2311675 - 2 3.6103608 0.8382198 -S 2 - 1 1.0750598 0.5134954 - 2 0.2913296 0.5580519 -P 2 - 1 1.0750598 0.5643707 - 2 0.2913296 0.5510987 - -FLUORINE -S 4 - 1 5968.40531277 0.00615808 - 2 896.22492628 0.04681854 - 3 203.09522485 0.23139253 - 4 55.77547708 0.79364873 -S 2 - 1 4.6027811 0.2970974 - 2 16.4624365 0.7573727 -P 2 - 1 4.6027811 0.8412919 - 2 16.4624365 0.2293523 -S 2 - 1 0.3637554 0.5353187 - 2 1.3640929 0.5379498 -P 2 - 1 0.3637554 0.5474636 - 2 1.3640929 0.5704022 - -NEON -S 4 - 1 7685.45939082 0.79717471 - 2 1153.90851265 0.22813533 - 3 261.31379877 0.04587396 - 4 71.53455115 0.00602839 -S 2 - 1 20.9439475 0.7532955 - 2 5.7822049 0.3027628 -P 2 - 1 20.9439475 0.2271806 - 2 5.7822049 0.8440254 -S 2 - 1 1.7042004 0.5484446 - 2 0.4490377 0.5259749 -P 2 - 1 1.7042004 0.5753751 - 2 0.4490377 0.5442607 - -SODIUM -S 4 - 1 59005.87155763 0.00473939 - 2 8843.17387951 0.03779888 - 3 2008.73059640 0.19013983 - 4 561.94736148 0.83239318 -S 4 - 1 176.5722672 0.1226989 - 2 60.1103246 0.3167733 - 3 21.9587185 0.4707106 - 4 8.2902129 0.2096890 -P 4 - 1 176.5722672 0.0136228 - 2 60.1103246 0.0559976 - 3 21.9587185 0.2458706 - 4 8.2902129 0.7716632 -S 3 - 1 3.1369111 0.1587859 - 2 1.1623525 0.7083180 - 3 0.4171313 0.1868763 -P 3 - 1 3.1369111 0.4099224 - 2 1.1623525 0.4832793 - 3 0.4171313 0.2477755 -S 1 - 1 0.0416068 1.0000000 -P 1 - 1 0.0416068 1.0000000 - -MAGNESIUM -S 4 - 1 72842.35243521 0.00470575 - 2 10916.45507428 0.03764326 - 3 2479.23513566 0.18879433 - 4 692.83977420 0.83367701 -S 4 - 1 217.0903788 0.1188871 - 2 73.6784602 0.3113488 - 3 26.8830790 0.4717284 - 4 10.1758059 0.2178335 -P 4 - 1 217.0903788 0.0133111 - 2 73.6784602 0.0555474 - 3 26.8830790 0.2461046 - 4 10.1758059 0.7715388 -S 3 - 1 3.8880574 0.1453501 - 2 1.4842146 0.7266953 - 3 0.5645307 0.1744478 -P 3 - 1 3.8880574 0.4284675 - 2 1.4842146 0.4810072 - 3 0.5645307 0.2179877 -S 1 - 1 0.0708322 1.0000000 -P 1 - 1 0.0708322 1.0000000 - -ALUMINUM -S 4 - 1 62847.68542369 0.00475706 - 2 9420.16948493 0.03784895 - 3 2138.10104481 0.19058192 - 4 595.28581279 0.83227640 -S 4 - 1 184.4777021 0.1703426 - 2 61.5733733 0.4072904 - 3 22.1491792 0.4473109 - 4 7.8443532 0.0886034 -P 4 - 1 184.4777021 0.0148341 - 2 61.5733733 0.0588009 - 3 22.1491792 0.2651506 - 4 7.8443532 0.7596923 -S 2 - 1 2.8455438 0.5718592 - 2 1.0270284 0.4732452 -P 2 - 1 2.8455438 0.6363301 - 2 1.0270284 0.4352139 -S 2 - 1 0.1999730 0.4559291 - 2 0.0642240 0.5986403 -P 2 - 1 0.1999730 0.4834448 - 2 0.0642240 0.6057942 - -SILICON -S 4 - 1 77268.41073923 0.00471727 - 2 11581.04064378 0.03765241 - 3 2628.14424648 0.18908175 - 4 731.10993167 0.83369708 -S 4 - 1 226.1265206 0.1610288 - 2 75.3450220 0.3941669 - 3 27.0908642 0.4578323 - 4 9.6842061 0.1016937 -P 4 - 1 226.1265206 0.0143163 - 2 75.3450220 0.0581309 - 3 27.0908642 0.2628431 - 4 9.6842061 0.7612441 -S 2 - 1 3.5630530 0.5334106 - 2 1.3210938 0.5098776 -P 2 - 1 3.5630530 0.6397580 - 2 1.3210938 0.4280609 -S 2 - 1 0.2954805 0.4421500 - 2 0.0929931 0.6137126 -P 2 - 1 0.2954805 0.5146211 - 2 0.0929931 0.5784446 - -PHOSPHORUS -S 4 - 1 92357.70879877 0.00468580 - 2 13842.04110935 0.03749475 - 3 3140.72424901 0.18789116 - 4 872.93283981 0.83483671 -S 4 - 1 269.4195861 0.1551819 - 2 89.5849593 0.3860613 - 3 32.1873117 0.4639498 - 4 11.5763431 0.1101390 -P 4 - 1 269.4195861 0.0139519 - 2 89.5849593 0.0577296 - 3 32.1873117 0.2615857 - 4 11.5763431 0.7620385 -S 2 - 1 4.3027893 0.5134948 - 2 1.6297293 0.5280782 -P 2 - 1 4.3027893 0.6477859 - 2 1.6297293 0.4168122 -S 2 - 1 0.4006409 0.4350584 - 2 0.1255322 0.6209085 -P 2 - 1 0.4006409 0.5381355 - 2 0.1255322 0.5559010 - -SULFUR -S 4 - 1 105207.77721164 0.00466626 - 2 15767.60700913 0.03738270 - 3 3576.84913332 0.18716417 - 4 992.96958124 0.83557729 -S 4 - 1 305.5446294 0.1563136 - 2 101.2488590 0.3900735 - 3 36.3191855 0.4627498 - 4 13.0656717 0.1057229 -P 4 - 1 305.5446294 0.0138950 - 2 101.2488590 0.0581229 - 3 36.3191855 0.2632335 - 4 13.0656717 0.7604021 -S 2 - 1 4.8771489 0.5422624 - 2 1.8794445 0.4978607 -P 2 - 1 4.8771489 0.6744959 - 2 1.8794445 0.3860830 -S 2 - 1 0.4998451 0.4784587 - 2 0.1519600 0.5816080 -P 2 - 1 0.4998451 0.5649462 - 2 0.1519600 0.5333847 - -CHLORINE -S 4 - 1 117980.86046310 0.00465032 - 2 17681.61590091 0.03728028 - 3 4010.11959383 0.18659505 - 4 1111.87202959 0.83618135 -S 4 - 1 341.0574740 0.1588526 - 2 112.6038045 0.3965106 - 3 40.3147357 0.4599213 - 4 14.4871015 0.0989003 -P 4 - 1 341.0574740 0.0138855 - 2 112.6038045 0.0586718 - 3 40.3147357 0.2651769 - 4 14.4871015 0.7585583 -S 2 - 1 5.4173765 0.5836808 - 2 2.1070388 0.4551476 -P 2 - 1 5.4173765 0.7052671 - 2 2.1070388 0.3515798 -S 2 - 1 0.6031114 0.5091668 - 2 0.1819077 0.5521544 -P 2 - 1 0.6031114 0.5920643 - 2 0.1819077 0.5068226 - -ARGON -S 4 - 1 131046.47324332 0.00463624 - 2 19639.52538669 0.03718266 - 3 4453.13641931 0.18611062 - 4 1233.16552904 0.83671117 -S 4 - 1 377.0737869 0.1619051 - 2 124.0361793 0.4037553 - 3 44.3153241 0.4562757 - 4 15.9007400 0.0914914 -P 4 - 1 377.0737869 0.0138856 - 2 124.0361793 0.0592987 - 3 44.3153241 0.2670314 - 4 15.9007400 0.7567962 -S 2 - 1 5.9481629 0.6304498 - 2 2.3138920 0.4070714 -P 2 - 1 5.9481629 0.7371651 - 2 2.3138920 0.3163721 -S 2 - 1 0.7074051 0.4777357 - 2 0.2141649 0.5248880 -P 2 - 1 0.7074051 0.6193969 - 2 0.2141649 0.5361868 - - diff --git a/data/basis/4-31g b/data/basis/4-31g deleted file mode 100644 index 6ba317c5..00000000 --- a/data/basis/4-31g +++ /dev/null @@ -1,254 +0,0 @@ -HYDROGEN -S 3 - 1 18.7311370 0.0334946 - 2 2.8253944 0.2347269 - 3 0.6401217 0.8137573 -S 1 - 1 0.1612778 1.0000000 - -HELIUM -S 3 - 1 38.4216340 0.0237660 - 2 5.7780300 0.1546790 - 3 1.2417740 0.4696300 -S 1 - 1 0.2979640 1.0000000 - -LITHIUM -S 5 - 1 275.3944400 0.00612185 - 2 41.4351750 0.04511296 - 3 9.3669938 0.19269415 - 4 2.5377253 0.46854421 - 5 0.7466365 0.44060752 -S 2 - 1 0.7345643 -0.2525368 - 2 0.0871980 1.0973408 -P 2 - 1 0.7345643 0.1435917 - 2 0.0871980 0.9478030 -S 1 - 1 0.0404387 1.0000000 -P 1 - 1 0.0404387 1.0000000 - -BERYLLIUM -S 5 - 1 554.0100000 0.00540997 - 2 83.2631000 0.04025150 - 3 18.8635000 0.17685800 - 4 5.1778200 0.45255900 - 5 1.5560200 0.47029300 -S 2 - 1 1.4417525 -0.4774290 - 2 0.3018611 1.2474500 -P 2 - 1 1.4417525 0.2011420 - 2 0.3018611 0.8844830 -S 1 - 1 0.1009614 1.0000000 -P 1 - 1 0.1009614 1.0000000 - -BORON -S 4 - 1 330.7528500 0.0179942 - 2 49.8438650 0.1246937 - 3 11.1170540 0.4343354 - 4 2.9227243 0.5609794 -S 3 - 1 5.6812646 -0.1303871 - 2 1.4544046 -0.2514344 - 3 0.4283786 1.2051292 -P 3 - 1 5.6812646 0.0637429 - 2 1.4544046 0.2761331 - 3 0.4283786 0.7773866 -S 1 - 1 0.1442192 1.0000000 -P 1 - 1 0.1442192 1.0000000 - -CARBON -S 4 - 1 486.9669300 0.0177258 - 2 73.3710940 0.1234787 - 3 16.4134580 0.4338754 - 4 4.3449836 0.5615042 -S 3 - 1 8.6735253 -0.1213837 - 2 2.0966193 -0.2273385 - 3 0.6046513 1.1851739 -P 3 - 1 8.6735253 0.0635454 - 2 2.0966193 0.2982678 - 3 0.6046513 0.7621032 -S 1 - 1 0.1835578 1.0000000 -P 1 - 1 0.1835578 1.0000000 - -NITROGEN -S 4 - 1 671.2795000 0.0175982511 - 2 101.2017000 0.1228462410 - 3 22.6999700 0.4337821410 - 4 6.0406090 0.5614182170 -S 3 - 1 12.3935997 -0.1174893 - 2 2.9223828 -0.2139940 - 3 0.8325281 1.1745021 -P 3 - 1 12.3935997 0.0640203 - 2 2.9223828 0.3112026 - 3 0.8325281 0.7527482 -S 1 - 1 0.2259640 1.0000000 -P 1 - 1 0.2259640 1.0000000 - -OXYGEN -S 4 - 1 883.2728600 0.0175506 - 2 133.1292800 0.1228292 - 3 29.9064080 0.4348836 - 4 7.9786772 0.5600108 -S 3 - 1 16.1944470 -0.1134010 - 2 3.7800860 -0.1772865 - 3 1.0709836 1.1504079 -P 3 - 1 16.1944470 0.0685453 - 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2 3.5999336 0.3397528 - 3 1.0137618 0.7271586 -S 1 - 1 0.2700058 1.0000000 -P 1 - 1 0.2700058 1.0000000 -S 1 - 1 0.0845000 1.0000000 -P 1 - 1 0.0845000 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -FLUORINE -S 6 - 1 7001.7130900 0.0018196169 - 2 1051.3660900 0.0139160796 - 3 239.2856900 0.0684053245 - 4 67.3974453 0.233185760 - 5 21.5199573 0.471267439 - 6 7.40310130 0.356618546 -S 3 - 1 20.8479528 -0.1085070 - 2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 -P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 -S 1 - 1 0.3581514 1.0000000 -P 1 - 1 0.3581514 1.0000000 -S 1 - 1 0.1076000 1.0000000 -P 1 - 1 0.1076000 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -NEON -S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 -S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 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1 0.5500000 1.0000000 - -SULFUR -S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 -S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 -S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 -P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 -P 1 - 1 0.1171670 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 -D 1 - 1 0.6500000 1.0000000 - -CHLORINE -S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 -S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 -S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 -P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 -P 1 - 1 0.1426570 1.0000000 -S 1 - 1 0.0483000 1.0000000 -P 1 - 1 0.0483000 1.0000000 -D 1 - 1 0.7500000 1.0000000 - -ARGON -S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 -S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 -S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 -P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 -S 1 - 1 0.1738880 1.0000000 -P 1 - 1 0.1738880 1.0000000 -S 1 - 1 0.0600000 1.0000000 -P 1 - 1 0.0600000 1.0000000 -D 1 - 1 0.8500000 1.0000000 - -POTASSIUM -S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 -S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 -S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 -S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 -S 1 - 1 0.0165210 1.0000000 -P 1 - 1 0.0165210 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 1 0.0047000 1.0000000 -D 1 - 1 0.2000000 1.0000000 - -CALCIUM -S 6 - 1 35264.8600000 1.813501E-03 - 2 5295.5030000 1.388493E-02 - 3 1206.0200000 6.836162E-02 - 4 339.6839000 2.356188E-01 - 5 108.6264000 4.820639E-01 - 6 36.9210300 3.429819E-01 -S 6 - 1 706.3096000 0.0024482 - 2 167.8187000 0.0324150 - 3 53.8255800 0.1226219 - 4 20.0163800 -0.0431696 - 5 7.9702790 -0.6126995 - 6 3.2120590 -0.4487540 -P 6 - 1 706.3096000 0.0040204 - 2 167.8187000 0.0310060 - 3 53.8255800 0.1337279 - 4 20.0163800 0.3367983 - 5 7.9702790 0.4631281 - 6 3.2120590 0.2257532 -S 6 - 1 14.1951800 0.0108450 - 2 4.8808280 0.2088333 - 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2 4.8083083 -0.1464517 - 3 1.3440699 1.1286886 -P 3 - 1 20.8479528 0.0716287 - 2 4.8083083 0.3459121 - 3 1.3440699 0.7224700 -S 1 - 1 0.3581514 1.0000000 -P 1 - 1 0.3581514 1.0000000 -S 1 - 1 0.1076000 1.0000000 -P 1 - 1 0.1076000 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -NEON -S 6 - 1 8425.8515300 0.0018843481 - 2 1268.5194000 0.0143368994 - 3 289.6214140 0.0701096233 - 4 81.8590040 0.2373732660 - 5 26.2515079 0.4730071260 - 6 9.09472051 0.3484012410 -S 3 - 1 26.5321310 -0.1071183 - 2 6.1017550 -0.1461638 - 3 1.6962715 1.1277735 -P 3 - 1 26.5321310 0.0719096 - 2 6.1017550 0.3495134 - 3 1.6962715 0.7199405 -S 1 - 1 0.4458187 1.0000000 -P 1 - 1 0.4458187 1.0000000 -S 1 - 1 0.1300000 1.0000000 -P 1 - 1 0.1300000 1.0000000 -D 1 - 1 0.8000000 1.0000000 - -SODIUM -S 6 - 1 9993.2000000 0.0019377 - 2 1499.8900000 0.0148070 - 3 341.9510000 0.0727060 - 4 94.6797000 0.2526290 - 5 29.7345000 0.4932420 - 6 10.0063000 0.3131690 -S 6 - 1 150.9630000 -0.0035421 - 2 35.5878000 -0.0439590 - 3 11.1683000 -0.1097521 - 4 3.9020100 0.1873980 - 5 1.3817700 0.6466990 - 6 0.4663820 0.3060580 -P 6 - 1 150.9630000 0.0050017 - 2 35.5878000 0.0355110 - 3 11.1683000 0.1428250 - 4 3.9020100 0.3386200 - 5 1.3817700 0.4515790 - 6 0.4663820 0.2732710 -S 3 - 1 0.4979660 -0.2485030 - 2 0.0843530 -0.1317040 - 3 0.0666350 1.2335200 -P 3 - 1 0.4979660 -0.0230230 - 2 0.0843530 0.9503590 - 3 0.0666350 0.0598580 -S 1 - 1 0.0259544 1.0000000 -P 1 - 1 0.0259544 1.0000000 -S 1 - 1 0.0076000 1.0000000 -P 1 - 1 0.0076000 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -MAGNESIUM -S 6 - 1 11722.8000000 0.0019778 - 2 1759.9300000 0.0151140 - 3 400.8460000 0.0739110 - 4 112.8070000 0.2491910 - 5 35.9997000 0.4879280 - 6 12.1828000 0.3196620 -S 6 - 1 189.1800000 -0.0032372 - 2 45.2119000 -0.0410080 - 3 14.3563000 -0.1126000 - 4 5.1388600 0.1486330 - 5 1.9065200 0.6164970 - 6 0.7058870 0.3648290 -P 6 - 1 189.1800000 0.0049281 - 2 45.2119000 0.0349890 - 3 14.3563000 0.1407250 - 4 5.1388600 0.3336420 - 5 1.9065200 0.4449400 - 6 0.7058870 0.2692540 -S 3 - 1 0.9293400 -0.2122900 - 2 0.2690350 -0.1079850 - 3 0.1173790 1.1758400 -P 3 - 1 0.9293400 -0.0224190 - 2 0.2690350 0.1922700 - 3 0.1173790 0.8461810 -S 1 - 1 0.0421061 1.0000000 -P 1 - 1 0.0421061 1.0000000 -S 1 - 1 0.0146000 1.0000000 -P 1 - 1 0.0146000 1.0000000 -D 1 - 1 0.1750000 1.0000000 - -ALUMINUM -S 6 - 1 13983.1000000 0.00194267 - 2 2098.7500000 0.0148599 - 3 477.7050000 0.0728494 - 4 134.3600000 0.2468300 - 5 42.8709000 0.4872580 - 6 14.5189000 0.3234960 -S 6 - 1 239.6680000 -0.0029262 - 2 57.4419000 -0.0374080 - 3 18.2859000 -0.1144870 - 4 6.5991400 0.1156350 - 5 2.4904900 0.6125950 - 6 0.9445400 0.3937990 -P 6 - 1 239.6680000 0.0046029 - 2 57.4419000 0.0331990 - 3 18.2859000 0.1362820 - 4 6.5991400 0.3304760 - 5 2.4904900 0.4491460 - 6 0.9445400 0.2657040 -S 3 - 1 1.2779000 -0.2276060 - 2 0.3975900 0.0014458 - 3 0.1600950 1.0927900 -P 3 - 1 1.2779000 -0.0175130 - 2 0.3975900 0.2445330 - 3 0.1600950 0.8049340 -S 1 - 1 0.0556577 1.0000000 -P 1 - 1 0.0556577 1.0000000 -S 1 - 1 0.0318000 1.0000000 -P 1 - 1 0.0318000 1.0000000 -D 1 - 1 0.3250000 1.0000000 - -SILICON -S 6 - 1 16115.9000000 0.00195948 - 2 2425.5800000 0.01492880 - 3 553.8670000 0.07284780 - 4 156.3400000 0.24613000 - 5 50.0683000 0.48591400 - 6 17.0178000 0.32500200 -S 6 - 1 292.7180000 -0.0027809 - 2 69.8731000 -0.0357146 - 3 22.3363000 -0.1149850 - 4 8.1503900 0.0935634 - 5 3.1345800 0.6030170 - 6 1.2254300 0.4189590 -P 6 - 1 292.7180000 0.0044383 - 2 69.8731000 0.0326679 - 3 22.3363000 0.1347210 - 4 8.1503900 0.3286780 - 5 3.1345800 0.4496400 - 6 1.2254300 0.2613720 -S 3 - 1 1.7273800 -0.2446300 - 2 0.5729220 0.0043157 - 3 0.2221920 1.0981800 -P 3 - 1 1.7273800 -0.0177951 - 2 0.5729220 0.2535390 - 3 0.2221920 0.8006690 -S 1 - 1 0.0778369 1.0000000 -P 1 - 1 0.0778369 1.0000000 -S 1 - 1 0.0331000 1.0000000 -P 1 - 1 0.0331000 1.0000000 -D 1 - 1 0.4500000 1.0000000 - -PHOSPHORUS -S 6 - 1 19413.3000000 0.0018516 - 2 2909.4200000 0.0142062 - 3 661.3640000 0.0699995 - 4 185.7590000 0.2400790 - 5 59.1943000 0.4847620 - 6 20.0310000 0.3352000 -S 6 - 1 339.4780000 -0.0027822 - 2 81.0101000 -0.0360499 - 3 25.8780000 -0.1166310 - 4 9.4522100 0.0968328 - 5 3.6656600 0.6144180 - 6 1.4674600 0.4037980 -P 6 - 1 339.4780000 0.0045646 - 2 81.0101000 0.0336936 - 3 25.8780000 0.1397550 - 4 9.4522100 0.3393620 - 5 3.6656600 0.4509210 - 6 1.4674600 0.2385860 -S 3 - 1 2.1562300 -0.2529230 - 2 0.7489970 0.0328517 - 3 0.2831450 1.0812500 -P 3 - 1 2.1562300 -0.0177653 - 2 0.7489970 0.2740580 - 3 0.2831450 0.7854210 -S 1 - 1 0.0998317 1.0000000 -P 1 - 1 0.0998317 1.0000000 -S 1 - 1 0.0348000 1.0000000 -P 1 - 1 0.0348000 1.0000000 -D 1 - 1 0.5500000 1.0000000 - -SULFUR -S 6 - 1 21917.1000000 0.0018690 - 2 3301.4900000 0.0142300 - 3 754.1460000 0.0696960 - 4 212.7110000 0.2384870 - 5 67.9896000 0.4833070 - 6 23.0515000 0.3380740 -S 6 - 1 423.7350000 -0.0023767 - 2 100.7100000 -0.0316930 - 3 32.1599000 -0.1133170 - 4 11.8079000 0.0560900 - 5 4.6311000 0.5922550 - 6 1.8702500 0.4550060 -P 6 - 1 423.7350000 0.0040610 - 2 100.7100000 0.0306810 - 3 32.1599000 0.1304520 - 4 11.8079000 0.3272050 - 5 4.6311000 0.4528510 - 6 1.8702500 0.2560420 -S 3 - 1 2.6158400 -0.2503740 - 2 0.9221670 0.0669570 - 3 0.3412870 1.0545100 -P 3 - 1 2.6158400 -0.0145110 - 2 0.9221670 0.3102630 - 3 0.3412870 0.7544830 -S 1 - 1 0.1171670 1.0000000 -P 1 - 1 0.1171670 1.0000000 -S 1 - 1 0.0405000 1.0000000 -P 1 - 1 0.0405000 1.0000000 -D 1 - 1 0.6500000 1.0000000 - -CHLORINE -S 6 - 1 25180.1000000 0.0018330 - 2 3780.3500000 0.0140340 - 3 860.4740000 0.0690970 - 4 242.1450000 0.2374520 - 5 77.3349000 0.4830340 - 6 26.2470000 0.3398560 -S 6 - 1 491.7650000 -0.0022974 - 2 116.9840000 -0.0307140 - 3 37.4153000 -0.1125280 - 4 13.7834000 0.0450160 - 5 5.4521500 0.5893530 - 6 2.2258800 0.4652060 -P 6 - 1 491.7650000 0.0039894 - 2 116.9840000 0.0303180 - 3 37.4153000 0.1298800 - 4 13.7834000 0.3279510 - 5 5.4521500 0.4535270 - 6 2.2258800 0.2521540 -S 3 - 1 3.1864900 -0.2518300 - 2 1.1442700 0.0615890 - 3 0.4203770 1.0601800 -P 3 - 1 3.1864900 -0.0142990 - 2 1.1442700 0.3235720 - 3 0.4203770 0.7435070 -S 1 - 1 0.1426570 1.0000000 -P 1 - 1 0.1426570 1.0000000 -S 1 - 1 0.0483000 1.0000000 -P 1 - 1 0.0483000 1.0000000 -D 1 - 1 0.7500000 1.0000000 - -ARGON -S 6 - 1 28348.3000000 0.00182526 - 2 4257.6200000 0.01396860 - 3 969.8570000 0.06870730 - 4 273.2630000 0.23620400 - 5 87.3695000 0.48221400 - 6 29.6867000 0.34204300 -S 6 - 1 575.8910000 -0.0021597 - 2 136.8160000 -0.0290775 - 3 43.8098000 -0.1108270 - 4 16.2094000 0.0276999 - 5 6.4608400 0.5776130 - 6 2.6511400 0.4886880 -P 6 - 1 575.8910000 0.0038066 - 2 136.8160000 0.0292305 - 3 43.8098000 0.1264670 - 4 16.2094000 0.3235100 - 5 6.4608400 0.4548960 - 6 2.6511400 0.2566300 -S 3 - 1 3.8602800 -0.2555920 - 2 1.4137300 0.0378066 - 3 0.5166460 1.0805600 -P 3 - 1 3.8602800 -0.0159197 - 2 1.4137300 0.3246460 - 3 0.5166460 0.7439900 -S 1 - 1 0.1738880 1.0000000 -P 1 - 1 0.1738880 1.0000000 -S 1 - 1 0.0600000 1.0000000 -P 1 - 1 0.0600000 1.0000000 -D 1 - 1 0.8500000 1.0000000 - -POTASSIUM -S 6 - 1 31594.4200000 1.828010E-03 - 2 4744.3300000 1.399403E-02 - 3 1080.4190000 6.887129E-02 - 4 304.2338000 2.369760E-01 - 5 97.2458600 4.829040E-01 - 6 33.0249500 3.404795E-01 -S 6 - 1 622.7625000 -0.0025030 - 2 147.8839000 -0.0331555 - 3 47.3273500 -0.1226387 - 4 17.5149500 0.0535364 - 5 6.9227220 0.6193860 - 6 2.7682770 0.4345878 -P 6 - 1 622.7625000 0.0040946 - 2 147.8839000 0.0314520 - 3 47.3273500 0.1351558 - 4 17.5149500 0.3390500 - 5 6.9227220 0.4629455 - 6 2.7682770 0.2242638 -S 6 - 1 11.8480200 0.0127769 - 2 4.0792110 0.2098767 - 3 1.7634810 -0.0030953 - 4 0.7889270 -0.5593884 - 5 0.3503870 -0.5134760 - 6 0.1463440 -0.0659803 -P 6 - 1 11.8480200 -0.0122138 - 2 4.0792110 -0.0069005 - 3 1.7634810 0.2007466 - 4 0.7889270 0.4281332 - 5 0.3503870 0.3970156 - 6 0.1463440 0.1104718 -S 3 - 1 0.7168010 -0.0523777 - 2 0.2337410 -0.2798503 - 3 0.0386750 1.1415470 -P 3 - 1 0.7168010 0.0316430 - 2 0.2337410 -0.0404616 - 3 0.0386750 1.0120290 -S 1 - 1 0.0165210 1.0000000 -P 1 - 1 0.0165210 1.0000000 -S 1 - 1 0.0047000 1.0000000 -P 1 - 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2 13.5835000 -0.0016270 - 3 5.3945300 0.0100510 - 4 1.8630000 -0.0817780 - 5 1.0079200 -0.2318160 - 6 0.5198200 -0.3431630 - 7 0.2594550 -0.1316050 - 8 0.1255900 0.3309010 - 9 0.0589320 0.5074600 -D 9 - 1 48.6431000 0.0003110 - 2 13.5835000 0.0020970 - 3 5.3945300 -0.0135190 - 4 1.8630000 0.1372450 - 5 1.0079200 0.3797260 - 6 0.5198200 0.3322720 - 7 0.2594550 -0.5609850 - 8 0.1255900 -0.6443880 - 9 0.0589320 0.4851650 -D 9 - 1 48.6431000 -0.0004680 - 2 13.5835000 -0.0028050 - 3 5.3945300 0.0199580 - 4 1.8630000 -0.2202750 - 5 1.0079200 -0.7531930 - 6 0.5198200 0.4522480 - 7 0.2594550 1.1905720 - 8 0.1255900 -1.2301770 - 9 0.0589320 -0.2159390 -D 1 - 1 0.0262290 1.0000000 -D 1 - 1 0.0117000 1.0000000 -F 1 - 1 1.3601000 1.0000000 -F 1 - 1 0.4291000 1.0000000 -F 1 - 1 0.1354000 1.0000000 -F 1 - 1 0.0454000 1.0000000 -G 1 - 1 0.8169000 1.0000000 -G 1 - 1 0.2490000 1.0000000 -G 1 - 1 0.0851000 1.0000000 -H 1 - 1 0.5010000 1.0000000 -H 1 - 1 0.1681000 1.0000000 - -NIOBIUM -S 13 - 1 5729.3600000 0.0000080 - 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3 5.8201500 0.0438130 - 4 3.0589600 0.0302870 - 5 1.5902700 -0.0963090 - 6 0.8361380 -0.1837030 - 7 0.4360320 -0.1496950 - 8 0.2167160 0.1031560 - 9 0.1018830 0.4396420 - 10 0.0473870 0.4785870 -P 10 - 1 138.4600000 -0.0000430 - 2 9.3123800 -0.0210770 - 3 5.8201500 0.0638960 - 4 3.0589600 0.0466950 - 5 1.5902700 -0.1449560 - 6 0.8361380 -0.2742540 - 7 0.4360320 -0.2375990 - 8 0.2167160 0.2952600 - 9 0.1018830 0.6708660 - 10 0.0473870 0.2356770 -P 10 - 1 138.4600000 -0.0000730 - 2 9.3123800 -0.0390570 - 3 5.8201500 0.1198810 - 4 3.0589600 0.0864220 - 5 1.5902700 -0.2891420 - 6 0.8361380 -0.8052000 - 7 0.4360320 0.2953950 - 8 0.2167160 1.4185360 - 9 0.1018830 -0.5209570 - 10 0.0473870 -0.6615440 -P 10 - 1 138.4600000 -0.0001020 - 2 9.3123800 -0.0630370 - 3 5.8201500 0.1953600 - 4 3.0589600 0.1871900 - 5 1.5902700 -0.9029120 - 6 0.8361380 -1.0655850 - 7 0.4360320 3.0265000 - 8 0.2167160 -1.4246220 - 9 0.1018830 -1.1257930 - 10 0.0473870 1.2566670 -P 1 - 1 0.0217480 1.0000000 -P 1 - 1 0.0100000 1.0000000 -D 9 - 1 55.5243000 0.0001800 - 2 15.8430000 0.0015650 - 3 5.7920600 -0.0100360 - 4 2.1776800 0.0585180 - 5 1.2209000 0.1897930 - 6 0.6445770 0.2945090 - 7 0.3278110 0.3174790 - 8 0.1609180 0.2524380 - 9 0.0761310 0.1316200 -D 9 - 1 55.5243000 -0.0002210 - 2 15.8430000 -0.0016600 - 3 5.7920600 0.0108870 - 4 2.1776800 -0.0759490 - 5 1.2209000 -0.2327040 - 6 0.6445770 -0.3415990 - 7 0.3278110 -0.1222670 - 8 0.1609180 0.3328420 - 9 0.0761310 0.5027080 -D 9 - 1 55.5243000 0.0003560 - 2 15.8430000 0.0023390 - 3 5.7920600 -0.0159450 - 4 2.1776800 0.1419710 - 5 1.2209000 0.4109560 - 6 0.6445770 0.3210380 - 7 0.3278110 -0.5989470 - 8 0.1609180 -0.6084580 - 9 0.0761310 0.4610850 -D 9 - 1 55.5243000 -0.0005480 - 2 15.8430000 -0.0030070 - 3 5.7920600 0.0229940 - 4 2.1776800 -0.2487660 - 5 1.2209000 -0.7513270 - 6 0.6445770 0.5055700 - 7 0.3278110 1.1509160 - 8 0.1609180 -1.1909780 - 9 0.0761310 -0.2850970 -D 1 - 1 0.0339110 1.0000000 -D 1 - 1 0.0151000 1.0000000 -F 1 - 1 1.8010000 1.0000000 -F 1 - 1 0.5748000 1.0000000 -F 1 - 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5 19.4654000 0.0466430 - 6 12.1603000 -0.1260310 - 7 4.5171000 0.3550690 - 8 2.8203200 0.0788460 - 9 1.2602800 -0.3292100 - 10 0.6800130 -1.4622420 - 11 0.3514060 1.1047470 - 12 0.1247460 1.6428490 - 13 0.0566870 -1.1446510 -S 13 - 1 6711.2300000 -0.0000090 - 2 988.2620000 -0.0000660 - 3 216.2910000 -0.0002910 - 4 31.1617000 -0.0072570 - 5 19.4654000 0.0559090 - 6 12.1603000 -0.1790880 - 7 4.5171000 0.5626060 - 8 2.8203200 0.2990240 - 9 1.2602800 -1.8724510 - 10 0.6800130 -0.9933480 - 11 0.3514060 3.9567310 - 12 0.1247460 -2.7368330 - 13 0.0566870 -0.0070370 -S 13 - 1 6711.2300000 -0.0000180 - 2 988.2620000 -0.0000170 - 3 216.2910000 -0.0008440 - 4 31.1617000 0.0129570 - 5 19.4654000 -0.0099490 - 6 12.1603000 -0.1236980 - 7 4.5171000 0.4468930 - 8 2.8203200 1.4039530 - 9 1.2602800 -7.7842940 - 10 0.6800130 10.2859540 - 11 0.3514060 -4.7884940 - 12 0.1247460 -1.2294860 - 13 0.0566870 3.4559250 -S 1 - 1 0.0255690 1.0000000 -S 1 - 1 0.0115000 1.0000000 -P 10 - 1 152.9580000 0.0000890 - 2 10.0454000 0.0486580 - 3 6.2786900 -0.1429160 - 4 3.2529000 -0.1119240 - 5 1.7561900 0.2872550 - 6 0.9164400 0.4882670 - 7 0.4752100 0.3325040 - 8 0.2340410 0.0879450 - 9 0.1099870 0.0051370 - 10 0.0509000 0.0014690 -P 10 - 1 152.9580000 -0.0000300 - 2 10.0454000 -0.0151180 - 3 6.2786900 0.0462370 - 4 3.2529000 0.0321610 - 5 1.7561900 -0.1003680 - 6 0.9164400 -0.1878280 - 7 0.4752100 -0.1412290 - 8 0.2340410 0.1129270 - 9 0.1099870 0.4365490 - 10 0.0509000 0.4735680 -P 10 - 1 152.9580000 -0.0000460 - 2 10.0454000 -0.0234060 - 3 6.2786900 0.0713700 - 4 3.2529000 0.0523310 - 5 1.7561900 -0.1606860 - 6 0.9164400 -0.3056960 - 7 0.4752100 -0.2096950 - 8 0.2340410 0.3498440 - 9 0.1099870 0.6427110 - 10 0.0509000 0.2113020 -P 10 - 1 152.9580000 -0.0000820 - 2 10.0454000 -0.0425660 - 3 6.2786900 0.1316610 - 4 3.2529000 0.1041920 - 5 1.7561900 -0.3540870 - 6 0.9164400 -0.8231200 - 7 0.4752100 0.4691120 - 8 0.2340410 1.3060670 - 9 0.1099870 -0.6005210 - 10 0.0509000 -0.6033790 -P 10 - 1 152.9580000 -0.0001570 - 2 10.0454000 -0.0617300 - 3 6.2786900 0.1912730 - 4 3.2529000 0.3034920 - 5 1.7561900 -1.2601600 - 6 0.9164400 -0.6601690 - 7 0.4752100 2.9941100 - 8 0.2340410 -1.8628630 - 9 0.1099870 -0.6548950 - 10 0.0509000 1.0766410 -P 1 - 1 0.0231980 1.0000000 -P 1 - 1 0.0106000 1.0000000 -D 9 - 1 64.0194000 0.0001670 - 2 17.5538000 0.0016530 - 3 6.5001600 -0.0132930 - 4 2.4048200 0.0670070 - 5 1.3421000 0.2091290 - 6 0.7078230 0.3096950 - 7 0.3603360 0.3139960 - 8 0.1770770 0.2323510 - 9 0.0836650 0.1119340 -D 9 - 1 64.0194000 -0.0001970 - 2 17.5538000 -0.0017110 - 3 6.5001600 0.0142690 - 4 2.4048200 -0.0826730 - 5 1.3421000 -0.2573070 - 6 0.7078230 -0.3434210 - 7 0.3603360 -0.0548000 - 8 0.1770770 0.3765310 - 9 0.0836650 0.4797980 -D 9 - 1 64.0194000 0.0003680 - 2 17.5538000 0.0022850 - 3 6.5001600 -0.0210710 - 4 2.4048200 0.1657440 - 5 1.3421000 0.4848470 - 6 0.7078230 0.2113940 - 7 0.3603360 -0.7066180 - 8 0.1770770 -0.4649570 - 9 0.0836650 0.5321680 -D 9 - 1 64.0194000 -0.0003500 - 2 17.5538000 -0.0041070 - 3 6.5001600 0.0359670 - 4 2.4048200 -0.2938650 - 5 1.3421000 -0.8126500 - 6 0.7078230 0.8503400 - 7 0.3603360 0.8690250 - 8 0.1770770 -1.3237980 - 9 0.0836650 0.0049480 -D 1 - 1 0.0370260 1.0000000 -D 1 - 1 0.0164000 1.0000000 -F 1 - 1 2.1810000 1.0000000 -F 1 - 1 0.7026000 1.0000000 -F 1 - 1 0.2263000 1.0000000 -F 1 - 1 0.0792000 1.0000000 -G 1 - 1 1.2568000 1.0000000 -G 1 - 1 0.4007000 1.0000000 -G 1 - 1 0.1525000 1.0000000 -H 1 - 1 0.8384000 1.0000000 -H 1 - 1 0.3289000 1.0000000 - -TECHNETIUM -S 13 - 1 7011.0800000 0.0000090 - 2 1046.1000000 0.0000670 - 3 230.4930000 0.0002740 - 4 33.3218000 0.0082370 - 5 20.8105000 -0.0606330 - 6 12.9975000 0.1778160 - 7 4.8305100 -0.4220620 - 8 3.0155200 -0.2693360 - 9 1.3706200 0.5218430 - 10 0.7358360 0.6380050 - 11 0.3788160 0.2160910 - 12 0.1335490 0.0112120 - 13 0.0601560 -0.0003020 -S 13 - 1 7011.0800000 -0.0000030 - 2 1046.1000000 -0.0000220 - 3 230.4930000 -0.0000930 - 4 33.3218000 -0.0024160 - 5 20.8105000 0.0183200 - 6 12.9975000 -0.0560010 - 7 4.8305100 0.1511880 - 8 3.0155200 0.0755970 - 9 1.3706200 -0.2027390 - 10 0.7358360 -0.3248550 - 11 0.3788160 -0.1823170 - 12 0.1335490 0.3372970 - 13 0.0601560 0.6378330 -S 13 - 1 7011.0800000 -0.0000060 - 2 1046.1000000 -0.0000540 - 3 230.4930000 -0.0001390 - 4 33.3218000 -0.0077180 - 5 20.8105000 0.0477700 - 6 12.9975000 -0.1303120 - 7 4.8305100 0.3691480 - 8 3.0155200 0.0873940 - 9 1.3706200 -0.3819580 - 10 0.7358360 -1.4316690 - 11 0.3788160 1.1436500 - 12 0.1335490 1.5516400 - 13 0.0601560 -1.0701580 -S 13 - 1 7011.0800000 -0.0000110 - 2 1046.1000000 -0.0000760 - 3 230.4930000 -0.0003310 - 4 33.3218000 -0.0077450 - 5 20.8105000 0.0590240 - 6 12.9975000 -0.1882670 - 7 4.8305100 0.5902840 - 8 3.0155200 0.3330380 - 9 1.3706200 -2.0874360 - 10 0.7358360 -0.6503990 - 11 0.3788160 3.7087420 - 12 0.1335490 -2.6700620 - 13 0.0601560 0.0200220 -S 13 - 1 7011.0800000 -0.0000160 - 2 1046.1000000 -0.0001130 - 3 230.4930000 -0.0005110 - 4 33.3218000 -0.0109830 - 5 20.8105000 0.0864930 - 6 12.9975000 -0.2861790 - 7 4.8305100 1.0012380 - 8 3.0155200 0.7225520 - 9 1.3706200 -7.6503270 - 10 0.7358360 10.7993970 - 11 0.3788160 -5.5917980 - 12 0.1335490 -0.4226910 - 13 0.0601560 2.7545010 -S 1 - 1 0.0269230 1.0000000 -S 1 - 1 0.0120000 1.0000000 -P 10 - 1 165.0311000 0.0000940 - 2 10.7957000 0.0509640 - 3 6.7484100 -0.1500490 - 4 3.4824900 -0.1153530 - 5 1.9185300 0.2970100 - 6 1.0018800 0.4901870 - 7 0.5221550 0.3265400 - 8 0.2608820 0.0873840 - 9 0.1212740 0.0060650 - 10 0.0554020 0.0011260 -P 10 - 1 165.0311000 -0.0000310 - 2 10.7957000 -0.0155010 - 3 6.7484100 0.0475240 - 4 3.4824900 0.0326450 - 5 1.9185300 -0.1022890 - 6 1.0018800 -0.1840740 - 7 0.5221550 -0.1346980 - 8 0.2608820 0.1036920 - 9 0.1212740 0.4224280 - 10 0.0554020 0.4828080 -P 10 - 1 165.0311000 -0.0000510 - 2 10.7957000 -0.0254430 - 3 6.7484100 0.0778710 - 4 3.4824900 0.0573030 - 5 1.9185300 -0.1772360 - 6 1.0018800 -0.3257380 - 7 0.5221550 -0.1883490 - 8 0.2608820 0.3694040 - 9 0.1212740 0.6276010 - 10 0.0554020 0.2078840 -P 10 - 1 165.0311000 -0.0000970 - 2 10.7957000 -0.0448590 - 3 6.7484100 0.1386420 - 4 3.4824900 0.1301660 - 5 1.9185300 -0.4343680 - 6 1.0018800 -0.7982230 - 7 0.5221550 0.5413080 - 8 0.2608820 1.2254840 - 9 0.1212740 -0.5919300 - 10 0.0554020 -0.5926290 -P 10 - 1 165.0311000 -0.0002000 - 2 10.7957000 -0.0617730 - 3 6.7484100 0.1884450 - 4 3.4824900 0.4209310 - 5 1.9185300 -1.6231020 - 6 1.0018800 -0.2356560 - 7 0.5221550 2.8630840 - 8 0.2608820 -2.0324030 - 9 0.1212740 -0.4381220 - 10 0.0554020 0.9624810 -P 1 - 1 0.0248480 1.0000000 -P 1 - 1 0.0111000 1.0000000 -D 9 - 1 71.1813000 0.0001750 - 2 19.5319000 0.0017220 - 3 7.2374300 -0.0138320 - 4 2.6113400 0.0740660 - 5 1.4773400 0.2185740 - 6 0.7880050 0.3134600 - 7 0.4049350 0.3079090 - 8 0.2003640 0.2213540 - 9 0.0949110 0.1051100 -D 9 - 1 71.1813000 -0.0001940 - 2 19.5319000 -0.0017430 - 3 7.2374300 0.0144030 - 4 2.6113400 -0.0844590 - 5 1.4773400 -0.2669030 - 6 0.7880050 -0.3360340 - 7 0.4049350 -0.0315050 - 8 0.2003640 0.3870680 - 9 0.0949110 0.4744620 -D 9 - 1 71.1813000 0.0003950 - 2 19.5319000 0.0025090 - 3 7.2374300 -0.0230280 - 4 2.6113400 0.1928110 - 5 1.4773400 0.5425200 - 6 0.7880050 0.1303490 - 7 0.4049350 -0.7811880 - 8 0.2003640 -0.3613460 - 9 0.0949110 0.5512450 -D 9 - 1 71.1813000 -0.0002340 - 2 19.5319000 -0.0055190 - 3 7.2374300 0.0446410 - 4 2.6113400 -0.3882320 - 5 1.4773400 -0.8042540 - 6 0.7880050 1.1596620 - 7 0.4049350 0.5374260 - 8 0.2003640 -1.3024870 - 9 0.0949110 0.1537280 -D 1 - 1 0.0419450 1.0000000 -D 1 - 1 0.0185000 1.0000000 -F 1 - 1 2.5389000 1.0000000 -F 1 - 1 0.8280000 1.0000000 -F 1 - 1 0.2700000 1.0000000 -F 1 - 1 0.0956000 1.0000000 -G 1 - 1 1.4683000 1.0000000 -G 1 - 1 0.4823000 1.0000000 -G 1 - 1 0.1907000 1.0000000 -H 1 - 1 0.9932000 1.0000000 -H 1 - 1 0.4063000 1.0000000 - -RUTHENIUM -S 13 - 1 7269.8900000 0.0000110 - 2 1087.8400000 0.0000780 - 3 241.7870000 0.0003110 - 4 35.4525000 0.0087340 - 5 22.1415000 -0.0636040 - 6 13.8292000 0.1857150 - 7 5.1321300 -0.4544900 - 8 3.1705900 -0.2563420 - 9 1.4948700 0.5330450 - 10 0.8005300 0.6399720 - 11 0.4116380 0.2152730 - 12 0.1424170 0.0112610 - 13 0.0635630 -0.0000950 -S 13 - 1 7269.8900000 -0.0000040 - 2 1087.8400000 -0.0000250 - 3 241.7870000 -0.0001060 - 4 35.4525000 -0.0024970 - 5 22.1415000 0.0188420 - 6 13.8292000 -0.0575810 - 7 5.1321300 0.1604580 - 8 3.1705900 0.0691260 - 9 1.4948700 -0.2039790 - 10 0.8005300 -0.3204980 - 11 0.4116380 -0.1746560 - 12 0.1424170 0.3326960 - 13 0.0635630 0.6303210 -S 13 - 1 7269.8900000 -0.0000070 - 2 1087.8400000 -0.0000650 - 3 241.7870000 -0.0001740 - 4 35.4525000 -0.0083680 - 5 22.1415000 0.0517850 - 6 13.8292000 -0.1417710 - 7 5.1321300 0.4144270 - 8 3.1705900 0.0784730 - 9 1.4948700 -0.4446880 - 10 0.8005300 -1.4550350 - 11 0.4116380 1.2722320 - 12 0.1424170 1.4072450 - 13 0.0635630 -0.9996440 -S 13 - 1 7269.8900000 -0.0000120 - 2 1087.8400000 -0.0000840 - 3 241.7870000 -0.0003620 - 4 35.4525000 -0.0076580 - 5 22.1415000 0.0584390 - 6 13.8292000 -0.1862370 - 7 5.1321300 0.5749660 - 8 3.1705900 0.4015520 - 9 1.4948700 -2.1997860 - 10 0.8005300 -0.4355220 - 11 0.4116380 3.4276070 - 12 0.1424170 -2.4454790 - 13 0.0635630 -0.1499430 -S 13 - 1 7269.8900000 -0.0000160 - 2 1087.8400000 -0.0001810 - 3 241.7870000 -0.0003320 - 4 35.4525000 -0.0254290 - 5 22.1415000 0.1443970 - 6 13.8292000 -0.3836440 - 7 5.1321300 1.3902860 - 8 3.1705900 0.1271540 - 9 1.4948700 -6.8551520 - 10 0.8005300 9.6961050 - 11 0.4116380 -4.7399940 - 12 0.1424170 -0.9214660 - 13 0.0635630 3.0543570 -S 1 - 1 0.0282960 1.0000000 -S 1 - 1 0.0126000 1.0000000 -P 10 - 1 174.3070000 0.0001030 - 2 11.5040000 0.0539940 - 3 7.1917600 -0.1610120 - 4 3.5749800 -0.1290380 - 5 2.1307800 0.3147630 - 6 1.0892200 0.5041410 - 7 0.5586370 0.3252710 - 8 0.2704770 0.0787020 - 9 0.1238960 0.0037630 - 10 0.0558230 0.0012860 -P 10 - 1 174.3070000 -0.0000330 - 2 11.5040000 -0.0157130 - 3 7.1917600 0.0487720 - 4 3.5749800 0.0351930 - 5 2.1307800 -0.1032230 - 6 1.0892200 -0.1811150 - 7 0.5586370 -0.1243880 - 8 0.2704770 0.1120280 - 9 0.1238960 0.4225110 - 10 0.0558230 0.4772310 -P 10 - 1 174.3070000 -0.0000610 - 2 11.5040000 -0.0287850 - 3 7.1917600 0.0893050 - 4 3.5749800 0.0707170 - 5 2.1307800 -0.2047470 - 6 1.0892200 -0.3715110 - 7 0.5586370 -0.1436350 - 8 0.2704770 0.4622210 - 9 0.1238960 0.5855810 - 10 0.0558230 0.1507490 -P 10 - 1 174.3070000 0.0001120 - 2 11.5040000 0.0492620 - 3 7.1917600 -0.1538200 - 4 3.5749800 -0.1731520 - 5 2.1307800 0.5309750 - 6 1.0892200 0.8176260 - 7 0.5586370 -0.7867320 - 8 0.2704770 -1.0474860 - 9 0.1238960 0.7549080 - 10 0.0558230 0.4632510 -P 10 - 1 174.3070000 -0.0002500 - 2 11.5040000 -0.0629920 - 3 7.1917600 0.1916210 - 4 3.5749800 0.6528290 - 5 2.1307800 -2.1533740 - 6 1.0892200 0.4094420 - 7 0.5586370 2.4570950 - 8 0.2704770 -2.2868480 - 9 0.1238960 0.0777690 - 10 0.0558230 0.7656040 -P 1 - 1 0.0248420 1.0000000 -P 1 - 1 0.0111000 1.0000000 -D 9 - 1 75.3751000 0.0001800 - 2 19.8901000 0.0020840 - 3 7.8792400 -0.0186710 - 4 2.9083400 0.0780540 - 5 1.6388300 0.2263280 - 6 0.8757300 0.3171000 - 7 0.4504830 0.3050360 - 8 0.2227700 0.2151500 - 9 0.1053420 0.0997580 -D 9 - 1 75.3751000 -0.0002030 - 2 19.8901000 -0.0020860 - 3 7.8792400 0.0194280 - 4 2.9083400 -0.0871060 - 5 1.6388300 -0.2864130 - 6 0.8757300 -0.3319080 - 7 0.4504830 -0.0021210 - 8 0.2227700 0.4023550 - 9 0.1053420 0.4543320 -D 9 - 1 75.3751000 -0.0003550 - 2 19.8901000 -0.0031930 - 3 7.8792400 0.0319560 - 4 2.9083400 -0.1855990 - 5 1.6388300 -0.5831850 - 6 0.8757300 -0.0727660 - 7 0.4504830 0.7987070 - 8 0.2227700 0.3016360 - 9 0.1053420 -0.5409680 -D 9 - 1 75.3751000 -0.0001820 - 2 19.8901000 -0.0072830 - 3 7.8792400 0.0616630 - 4 2.9083400 -0.4441680 - 5 1.6388300 -0.7998390 - 6 0.8757300 1.3061620 - 7 0.4504830 0.3470880 - 8 0.2227700 -1.2223020 - 9 0.1053420 0.1744000 -D 1 - 1 0.0464550 1.0000000 -D 1 - 1 0.0205000 1.0000000 -F 1 - 1 2.8980000 1.0000000 -F 1 - 1 0.9588000 1.0000000 -F 1 - 1 0.3172000 1.0000000 -F 1 - 1 0.1138000 1.0000000 -G 1 - 1 1.7100000 1.0000000 -G 1 - 1 0.5778000 1.0000000 -G 1 - 1 0.2370000 1.0000000 -H 1 - 1 1.1646000 1.0000000 -H 1 - 1 0.4964000 1.0000000 - -RHODIUM -S 13 - 1 7374.2200000 0.0000130 - 2 1114.7200000 0.0000920 - 3 249.9380000 0.0003570 - 4 37.5315000 0.0091740 - 5 23.4385000 -0.0666920 - 6 14.6379000 0.1956740 - 7 5.5542100 -0.4574820 - 8 3.4224200 -0.2746970 - 9 1.6492800 0.5224540 - 10 0.8832260 0.6524920 - 11 0.4519700 0.2257080 - 12 0.1530060 0.0117950 - 13 0.0678490 -0.0001350 -S 13 - 1 7374.2200000 -0.0000040 - 2 1114.7200000 -0.0000290 - 3 249.9380000 -0.0001190 - 4 37.5315000 -0.0025760 - 5 23.4385000 0.0194110 - 6 14.6379000 -0.0596780 - 7 5.5542100 0.1589680 - 8 3.4224200 0.0738260 - 9 1.6492800 -0.1968910 - 10 0.8832260 -0.3141660 - 11 0.4519700 -0.1768790 - 12 0.1530060 0.3157110 - 13 0.0678490 0.6247220 -S 13 - 1 7374.2200000 -0.0000090 - 2 1114.7200000 -0.0000760 - 3 249.9380000 -0.0002050 - 4 37.5315000 -0.0086430 - 5 23.4385000 0.0537070 - 6 14.6379000 -0.1483390 - 7 5.5542100 0.4122880 - 8 3.4224200 0.1007430 - 9 1.6492800 -0.4427320 - 10 0.8832260 -1.4323570 - 11 0.4519700 1.2199820 - 12 0.1530060 1.3428560 - 13 0.0678490 -0.8361540 -S 13 - 1 7374.2200000 -0.0000140 - 2 1114.7200000 -0.0000950 - 3 249.9380000 -0.0003820 - 4 37.5315000 -0.0080940 - 5 23.4385000 0.0598120 - 6 14.6379000 -0.1876680 - 7 5.5542100 0.5255080 - 8 3.4224200 0.4667230 - 9 1.6492800 -2.0232050 - 10 0.8832260 -0.6914780 - 11 0.4519700 3.3320100 - 12 0.1530060 -1.9922090 - 13 0.0678490 -0.6067250 -S 13 - 1 7374.2200000 -0.0000200 - 2 1114.7200000 -0.0002080 - 3 249.9380000 -0.0003950 - 4 37.5315000 -0.0264950 - 5 23.4385000 0.1507880 - 6 14.6379000 -0.4024970 - 7 5.5542100 1.3689580 - 8 3.4224200 0.2373890 - 9 1.6492800 -6.6015610 - 10 0.8832260 8.6166140 - 11 0.4519700 -3.5310110 - 12 0.1530060 -1.7537080 - 13 0.0678490 3.5259850 -S 1 - 1 0.0299320 1.0000000 -S 1 - 1 0.0132000 1.0000000 -P 10 - 1 186.8620000 0.0001090 - 2 12.3059000 0.0560310 - 3 7.6935800 -0.1675940 - 4 3.7795600 -0.1363730 - 5 2.3232600 0.3251810 - 6 1.1847300 0.5055390 - 7 0.6092370 0.3232040 - 8 0.2968270 0.0788210 - 9 0.1372710 0.0040650 - 10 0.0621260 0.0012500 -P 10 - 1 186.8620000 -0.0000350 - 2 12.3059000 -0.0167420 - 3 7.6935800 0.0520850 - 4 3.7795600 0.0385720 - 5 2.3232600 -0.1095340 - 6 1.1847300 -0.1882860 - 7 0.6092370 -0.1245600 - 8 0.2968270 0.1171100 - 9 0.1372710 0.4230670 - 10 0.0621260 0.4736850 -P 10 - 1 186.8620000 -0.0000680 - 2 12.3059000 -0.0314700 - 3 7.6935800 0.0979240 - 4 3.7795600 0.0812320 - 5 2.3232600 -0.2287880 - 6 1.1847300 -0.4007930 - 7 0.6092370 -0.1097740 - 8 0.2968270 0.4791740 - 9 0.1372710 0.5581190 - 10 0.0621260 0.1517420 -P 10 - 1 186.8620000 0.0001220 - 2 12.3059000 0.0521280 - 3 7.6935800 -0.1624920 - 4 3.7795600 -0.2125080 - 5 2.3232600 0.6239090 - 6 1.1847300 0.7831600 - 7 0.6092370 -0.8575390 - 8 0.2968270 -0.9666410 - 9 0.1372710 0.7421150 - 10 0.0621260 0.4634940 -P 10 - 1 186.8620000 0.0002540 - 2 12.3059000 0.0713490 - 3 7.6935800 -0.2177380 - 4 3.7795600 -0.7639570 - 5 2.3232600 2.4866360 - 6 1.1847300 -0.8314040 - 7 0.6092370 -2.1695430 - 8 0.2968270 2.2490950 - 9 0.1372710 -0.1275420 - 10 0.0621260 -0.7284670 -P 1 - 1 0.0276060 1.0000000 -P 1 - 1 0.0123000 1.0000000 -D 9 - 1 80.6204000 0.0002370 - 2 22.1259000 0.0022370 - 3 7.9583400 -0.0176500 - 4 3.1956900 0.0788370 - 5 1.8113700 0.2317500 - 6 0.9713830 0.3192230 - 7 0.5017970 0.3020620 - 8 0.2490680 0.2104350 - 9 0.1179700 0.0966100 -D 9 - 1 80.6204000 -0.0002760 - 2 22.1259000 -0.0023470 - 3 7.9583400 0.0190780 - 4 3.1956900 -0.0936260 - 5 1.8113700 -0.3085340 - 6 0.9713830 -0.3262390 - 7 0.5017970 0.0310980 - 8 0.2490680 0.4099490 - 9 0.1179700 0.4368930 -D 9 - 1 80.6204000 -0.0004280 - 2 22.1259000 -0.0036360 - 3 7.9583400 0.0308490 - 4 3.1956900 -0.1829010 - 5 1.8113700 -0.6144640 - 6 0.9713830 -0.0158290 - 7 0.5017970 0.8110440 - 8 0.2490680 0.2541130 - 9 0.1179700 -0.5519210 -D 9 - 1 80.6204000 -0.0002410 - 2 22.1259000 -0.0084470 - 3 7.9583400 0.0698380 - 4 3.1956900 -0.5173290 - 5 1.8113700 -0.7709280 - 6 0.9713830 1.4511960 - 7 0.5017970 0.1698730 - 8 0.2490680 -1.1898870 - 9 0.1179700 0.2468430 -D 1 - 1 0.0519500 1.0000000 -D 1 - 1 0.0229000 1.0000000 -F 1 - 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3 11.5470000 0.0090810 - 4 5.3023800 -0.0626140 - 5 1.8076600 0.1422720 - 6 1.0508200 0.2494720 - 7 0.5992150 0.2973920 - 8 0.3269350 0.2744110 - 9 0.1699930 0.1905300 - 10 0.0845740 0.0850110 -D 10 - 1 34.7251000 -0.0002550 - 2 18.4921000 0.0018950 - 3 11.5470000 -0.0109550 - 4 5.3023800 0.0761900 - 5 1.8076600 -0.1919640 - 6 1.0508200 -0.4022390 - 7 0.5992150 -0.2705850 - 8 0.3269350 0.2026700 - 9 0.1699930 0.4974950 - 10 0.0845740 0.3210020 -D 10 - 1 34.7251000 -0.0003770 - 2 18.4921000 0.0026750 - 3 11.5470000 -0.0165250 - 4 5.3023800 0.1264650 - 5 1.8076600 -0.4975880 - 6 1.0508200 -0.6159520 - 7 0.5992150 0.5117290 - 8 0.3269350 0.8300070 - 9 0.1699930 -0.1728380 - 10 0.0845740 -0.5995710 -D 10 - 1 34.7251000 0.0030890 - 2 18.4921000 -0.0175070 - 3 11.5470000 0.0492840 - 4 5.3023800 -0.2305210 - 5 1.8076600 1.2697920 - 6 1.0508200 -0.0744860 - 7 0.5992150 -2.0270440 - 8 0.3269350 1.1913850 - 9 0.1699930 0.7435960 - 10 0.0845740 -0.6930140 -D 10 - 1 34.7251000 0.0092970 - 2 18.4921000 -0.0443470 - 3 11.5470000 0.0482340 - 4 5.3023800 0.2227540 - 5 1.8076600 -3.0458800 - 6 1.0508200 4.8903840 - 7 0.5992150 -2.3993660 - 8 0.3269350 -1.0524210 - 9 0.1699930 1.8297370 - 10 0.0845740 -0.4714890 -D 1 - 1 0.0394930 1.0000000 -F 1 - 1 1.6402000 1.0000000 -F 1 - 1 0.7838000 1.0000000 -F 1 - 1 0.3746000 1.0000000 -F 1 - 1 0.1790000 1.0000000 -G 1 - 1 1.9370000 1.0000000 -G 1 - 1 0.8085000 1.0000000 -G 1 - 1 0.3375000 1.0000000 -H 1 - 1 1.5067000 1.0000000 -H 1 - 1 0.5777000 1.0000000 -I 1 - 1 1.2206000 1.0000000 - -IRIDIUM -S 15 - 1 361.1680000 0.0000040 - 2 95.8674000 0.0004220 - 3 59.8527000 -0.0040300 - 4 36.8252000 0.0307260 - 5 23.0133000 -0.1493440 - 6 13.6810000 0.3885650 - 7 7.2456100 -0.2202300 - 8 4.5281600 -0.6578940 - 9 2.4987800 -0.0279080 - 10 1.5530900 0.5449680 - 11 0.9423020 0.5678570 - 12 0.5460880 0.2781940 - 13 0.2707930 0.0345870 - 14 0.1347530 0.0006840 - 15 0.0645530 0.0017070 -S 15 - 1 361.1680000 -0.0000030 - 2 95.8674000 -0.0001010 - 3 59.8527000 0.0011370 - 4 36.8252000 -0.0097400 - 5 23.0133000 0.0502470 - 6 13.6810000 -0.1366010 - 7 7.2456100 0.0874040 - 8 4.5281600 0.2420290 - 9 2.4987800 0.0058910 - 10 1.5530900 -0.2514300 - 11 0.9423020 -0.3171260 - 12 0.5460880 -0.2305500 - 13 0.2707930 0.0921320 - 14 0.1347530 0.4742620 - 15 0.0645530 0.5251200 -S 15 - 1 361.1680000 -0.0000120 - 2 95.8674000 0.0000220 - 3 59.8527000 0.0011840 - 4 36.8252000 -0.0162530 - 5 23.0133000 0.0943350 - 6 13.6810000 -0.2669410 - 7 7.2456100 0.1671060 - 8 4.5281600 0.5184990 - 9 2.4987800 0.0818770 - 10 1.5530900 -0.7655880 - 11 0.9423020 -1.1753020 - 12 0.5460880 0.4390200 - 13 0.2707930 1.6679210 - 14 0.1347530 0.1623000 - 15 0.0645530 -0.9114440 -S 15 - 1 361.1680000 -0.0000430 - 2 95.8674000 0.0009120 - 3 59.8527000 -0.0024220 - 4 36.8252000 -0.0123750 - 5 23.0133000 0.1191320 - 6 13.6810000 -0.3734900 - 7 7.2456100 0.1842790 - 8 4.5281600 0.9847650 - 9 2.4987800 0.3903310 - 10 1.5530900 -3.3148990 - 11 0.9423020 -0.6367640 - 12 0.5460880 4.7062010 - 13 0.2707930 -1.2718210 - 14 0.1347530 -2.2196150 - 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8 0.9950100 0.4810560 - 9 0.5365460 0.2820320 - 10 0.2710670 0.0645840 - 11 0.1272520 0.0048890 - 12 0.0586070 0.0007820 -P 12 - 1 53.1489000 0.0000390 - 2 33.1807000 -0.0008160 - 3 20.7203000 0.0077660 - 4 12.9411000 -0.0345780 - 5 8.0825100 0.0360390 - 6 4.9702700 0.0691030 - 7 1.7771000 -0.1335600 - 8 0.9950100 -0.1988110 - 9 0.5365460 -0.1141680 - 10 0.2710670 0.1535450 - 11 0.1272520 0.4405510 - 12 0.0586070 0.4502280 -P 12 - 1 53.1489000 -0.0000300 - 2 33.1807000 -0.0010390 - 3 20.7203000 0.0137040 - 4 12.9411000 -0.0653110 - 5 8.0825100 0.0677430 - 6 4.9702700 0.1416070 - 7 1.7771000 -0.2919340 - 8 0.9950100 -0.4527000 - 9 0.5365460 -0.0364810 - 10 0.2710670 0.6228330 - 11 0.1272520 0.4918100 - 12 0.0586070 0.0711760 -P 12 - 1 53.1489000 -0.0011260 - 2 33.1807000 0.0040110 - 3 20.7203000 0.0061050 - 4 12.9411000 -0.0757750 - 5 8.0825100 0.0665900 - 6 4.9702700 0.2985190 - 7 1.7771000 -0.8076210 - 8 0.9950100 -0.7711620 - 9 0.5365460 1.4513640 - 10 0.2710670 0.5601930 - 11 0.1272520 -0.9311020 - 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4 5.6402700 0.0722610 - 5 1.8794500 -0.2126390 - 6 1.0692500 -0.4143280 - 7 0.5995540 -0.2072930 - 8 0.3259080 0.2166400 - 9 0.1707020 0.4503280 - 10 0.0861840 0.3260470 -D 10 - 1 43.8130000 0.0006010 - 2 19.8991000 -0.0044620 - 3 12.4262000 0.0187110 - 4 5.6402700 -0.1203430 - 5 1.8794500 0.5070940 - 6 1.0692500 0.5686510 - 7 0.5995540 -0.5572300 - 8 0.3259080 -0.7057520 - 9 0.1707020 0.0897640 - 10 0.0861840 0.5713880 -D 10 - 1 43.8130000 0.0019920 - 2 19.8991000 -0.0144700 - 3 12.4262000 0.0443120 - 4 5.6402700 -0.2210940 - 5 1.8794500 1.3855020 - 6 1.0692500 -0.4492360 - 7 0.5995540 -1.6111680 - 8 0.3259080 1.0072380 - 9 0.1707020 0.7000400 - 10 0.0861840 -0.5103520 -D 10 - 1 43.8130000 0.0066070 - 2 19.8991000 -0.0416800 - 3 12.4262000 0.0540540 - 4 5.6402700 0.1831770 - 5 1.8794500 -2.8487810 - 6 1.0692500 4.7681860 - 7 0.5995540 -2.6811700 - 8 0.3259080 -0.6021470 - 9 0.1707020 1.4415890 - 10 0.0861840 -0.1580950 -D 1 - 1 0.0410370 1.0000000 -F 1 - 1 1.8012000 1.0000000 -F 1 - 1 0.8781000 1.0000000 -F 1 - 1 0.4281000 1.0000000 -F 1 - 1 0.2087000 1.0000000 -G 1 - 1 2.1503000 1.0000000 -G 1 - 1 0.9139000 1.0000000 -G 1 - 1 0.3884000 1.0000000 -H 1 - 1 1.6762000 1.0000000 -H 1 - 1 0.6562000 1.0000000 -I 1 - 1 1.3796000 1.0000000 - -PLATINUM -S 15 - 1 413.6000000 0.0000060 - 2 103.5350000 0.0004160 - 3 64.1243000 -0.0038720 - 4 39.8615000 0.0264020 - 5 24.7987000 -0.1193560 - 6 13.9302000 0.3575240 - 7 7.8013800 -0.1644950 - 8 4.8699100 -0.6967770 - 9 2.7428100 -0.0777230 - 10 1.7119200 0.5375150 - 11 1.0158000 0.6169060 - 12 0.5725730 0.2761470 - 13 0.2878640 0.0315070 - 14 0.1415920 0.0018730 - 15 0.0675100 0.0015970 -S 15 - 1 413.6000000 -0.0000030 - 2 103.5350000 -0.0001160 - 3 64.1243000 0.0011680 - 4 39.8615000 -0.0085740 - 5 24.7987000 0.0407120 - 6 13.9302000 -0.1279210 - 7 7.8013800 0.0692260 - 8 4.8699100 0.2586680 - 9 2.7428100 0.0219490 - 10 1.7119200 -0.2466890 - 11 1.0158000 -0.3419970 - 12 0.5725730 -0.2239690 - 13 0.2878640 0.0985710 - 14 0.1415920 0.4687040 - 15 0.0675100 0.5216110 -S 15 - 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4 234.9274100 -0.0063570 - 5 99.2137530 -0.0214770 - 6 44.9161400 -0.0571340 - 7 21.2497170 -0.1104660 - 8 10.3304580 -0.1481470 - 9 5.1049800 -0.0554260 - 10 2.4406900 0.2455620 -P 1 - 1 1.1512050 1.0000000 -P 1 - 1 0.5295560 1.0000000 -P 1 - 1 0.2211900 1.0000000 -P 1 - 1 0.0880000 1.0000000 -P 1 - 1 0.0350000 1.0000000 -P 1 - 1 0.0140000 1.0000000 -D 4 - 1 89.5692010 0.0019660 - 2 26.5843560 0.0147190 - 3 9.7710320 0.0582080 - 4 3.9619330 0.1581680 -D 1 - 1 1.6892690 1.0000000 -D 1 - 1 0.7156710 1.0000000 -D 1 - 1 0.2938110 1.0000000 -D 1 - 1 0.1108310 1.0000000 -D 1 - 1 0.0440000 1.0000000 -F 1 - 1 3.6826500 1.0000000 -F 1 - 1 1.2324800 1.0000000 -F 1 - 1 0.4124770 1.0000000 -F 1 - 1 0.1380440 1.0000000 -G 1 - 1 2.5336800 1.0000000 -G 1 - 1 0.8160000 1.0000000 -G 1 - 1 0.2628020 1.0000000 -H 1 - 1 1.8434270 1.0000000 -H 1 - 1 0.4988980 1.0000000 -I 1 - 1 0.7400000 1.0000000 - -IRON -S 18 - 1 4316265.3000000 0.0000090 - 2 646342.4200000 0.0000670 - 3 147089.7300000 0.0003540 - 4 41661.5220000 0.0014940 - 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1 1.3190060 1.0000000 -I 1 - 1 3.2100000 1.0000000 - - diff --git a/data/basis/cc-pv5z_ecp_bfd b/data/basis/cc-pv5z_ecp_bfd deleted file mode 100644 index cb5e201f..00000000 --- a/data/basis/cc-pv5z_ecp_bfd +++ /dev/null @@ -1,1021 +0,0 @@ -LITHIUM -S 9 - 1 0.010125 0.007841 - 2 0.023437 0.258118 - 3 0.054251 0.423307 - 4 0.125581 0.167825 - 5 0.290697 -0.068332 - 6 0.672909 -0.119269 - 7 1.557659 0.007736 - 8 3.605689 0.003630 - 9 8.346494 -0.000646 -S 1 - 1 0.025010 1.000000 -S 1 - 1 0.104917 1.000000 -S 1 - 1 0.670681 1.000000 -S 1 - 1 1.004881 1.000000 -P 9 - 1 0.018300 -0.005906 - 2 0.031699 -0.031422 - 3 0.054908 -0.043628 - 4 0.095111 -0.016781 - 5 0.164751 -0.078594 - 6 0.285379 0.015562 - 7 0.494330 -0.030830 - 8 0.856273 0.006185 - 9 1.483225 -0.008621 -P 1 - 1 0.081041 1.000000 -P 1 - 1 0.138470 1.000000 -P 1 - 1 0.404355 1.000000 -P 1 - 1 0.806184 1.000000 -D 1 - 1 0.065574 1.000000 -D 1 - 1 0.835758 1.000000 -D 1 - 1 0.161784 1.000000 -D 1 - 1 0.986350 1.000000 -F 1 - 1 0.152988 1.000000 -F 1 - 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6 0.7880050 1.1596620 - 7 0.4049350 0.5374260 - 8 0.2003640 -1.3024870 - 9 0.0949110 0.1537280 -D 1 - 1 0.0419450 1.0000000 -F 1 - 1 2.5389000 1.0000000 -F 1 - 1 0.8280000 1.0000000 -F 1 - 1 0.2700000 1.0000000 -G 1 - 1 1.4683000 1.0000000 -G 1 - 1 0.4823000 1.0000000 -H 1 - 1 0.9932000 1.0000000 - -RUTHENIUM -S 13 - 1 7269.8900000 0.0000110 - 2 1087.8400000 0.0000780 - 3 241.7870000 0.0003110 - 4 35.4525000 0.0087340 - 5 22.1415000 -0.0636040 - 6 13.8292000 0.1857150 - 7 5.1321300 -0.4544900 - 8 3.1705900 -0.2563420 - 9 1.4948700 0.5330450 - 10 0.8005300 0.6399720 - 11 0.4116380 0.2152730 - 12 0.1424170 0.0112610 - 13 0.0635630 -0.0000950 -S 13 - 1 7269.8900000 -0.0000040 - 2 1087.8400000 -0.0000250 - 3 241.7870000 -0.0001060 - 4 35.4525000 -0.0024970 - 5 22.1415000 0.0188420 - 6 13.8292000 -0.0575810 - 7 5.1321300 0.1604580 - 8 3.1705900 0.0691260 - 9 1.4948700 -0.2039790 - 10 0.8005300 -0.3204980 - 11 0.4116380 -0.1746560 - 12 0.1424170 0.3326960 - 13 0.0635630 0.6303210 -S 13 - 1 7269.8900000 -0.0000070 - 2 1087.8400000 -0.0000650 - 3 241.7870000 -0.0001740 - 4 35.4525000 -0.0083680 - 5 22.1415000 0.0517850 - 6 13.8292000 -0.1417710 - 7 5.1321300 0.4144270 - 8 3.1705900 0.0784730 - 9 1.4948700 -0.4446880 - 10 0.8005300 -1.4550350 - 11 0.4116380 1.2722320 - 12 0.1424170 1.4072450 - 13 0.0635630 -0.9996440 -S 13 - 1 7269.8900000 -0.0000120 - 2 1087.8400000 -0.0000840 - 3 241.7870000 -0.0003620 - 4 35.4525000 -0.0076580 - 5 22.1415000 0.0584390 - 6 13.8292000 -0.1862370 - 7 5.1321300 0.5749660 - 8 3.1705900 0.4015520 - 9 1.4948700 -2.1997860 - 10 0.8005300 -0.4355220 - 11 0.4116380 3.4276070 - 12 0.1424170 -2.4454790 - 13 0.0635630 -0.1499430 -S 13 - 1 7269.8900000 -0.0000160 - 2 1087.8400000 -0.0001810 - 3 241.7870000 -0.0003320 - 4 35.4525000 -0.0254290 - 5 22.1415000 0.1443970 - 6 13.8292000 -0.3836440 - 7 5.1321300 1.3902860 - 8 3.1705900 0.1271540 - 9 1.4948700 -6.8551520 - 10 0.8005300 9.6961050 - 11 0.4116380 -4.7399940 - 12 0.1424170 -0.9214660 - 13 0.0635630 3.0543570 -S 1 - 1 0.0282960 1.0000000 -P 10 - 1 174.3070000 0.0001030 - 2 11.5040000 0.0539940 - 3 7.1917600 -0.1610120 - 4 3.5749800 -0.1290380 - 5 2.1307800 0.3147630 - 6 1.0892200 0.5041410 - 7 0.5586370 0.3252710 - 8 0.2704770 0.0787020 - 9 0.1238960 0.0037630 - 10 0.0558230 0.0012860 -P 10 - 1 174.3070000 -0.0000330 - 2 11.5040000 -0.0157130 - 3 7.1917600 0.0487720 - 4 3.5749800 0.0351930 - 5 2.1307800 -0.1032230 - 6 1.0892200 -0.1811150 - 7 0.5586370 -0.1243880 - 8 0.2704770 0.1120280 - 9 0.1238960 0.4225110 - 10 0.0558230 0.4772310 -P 10 - 1 174.3070000 -0.0000610 - 2 11.5040000 -0.0287850 - 3 7.1917600 0.0893050 - 4 3.5749800 0.0707170 - 5 2.1307800 -0.2047470 - 6 1.0892200 -0.3715110 - 7 0.5586370 -0.1436350 - 8 0.2704770 0.4622210 - 9 0.1238960 0.5855810 - 10 0.0558230 0.1507490 -P 10 - 1 174.3070000 0.0001120 - 2 11.5040000 0.0492620 - 3 7.1917600 -0.1538200 - 4 3.5749800 -0.1731520 - 5 2.1307800 0.5309750 - 6 1.0892200 0.8176260 - 7 0.5586370 -0.7867320 - 8 0.2704770 -1.0474860 - 9 0.1238960 0.7549080 - 10 0.0558230 0.4632510 -P 10 - 1 174.3070000 -0.0002500 - 2 11.5040000 -0.0629920 - 3 7.1917600 0.1916210 - 4 3.5749800 0.6528290 - 5 2.1307800 -2.1533740 - 6 1.0892200 0.4094420 - 7 0.5586370 2.4570950 - 8 0.2704770 -2.2868480 - 9 0.1238960 0.0777690 - 10 0.0558230 0.7656040 -P 1 - 1 0.0248420 1.0000000 -D 9 - 1 75.3751000 0.0001800 - 2 19.8901000 0.0020840 - 3 7.8792400 -0.0186710 - 4 2.9083400 0.0780540 - 5 1.6388300 0.2263280 - 6 0.8757300 0.3171000 - 7 0.4504830 0.3050360 - 8 0.2227700 0.2151500 - 9 0.1053420 0.0997580 -D 9 - 1 75.3751000 -0.0002030 - 2 19.8901000 -0.0020860 - 3 7.8792400 0.0194280 - 4 2.9083400 -0.0871060 - 5 1.6388300 -0.2864130 - 6 0.8757300 -0.3319080 - 7 0.4504830 -0.0021210 - 8 0.2227700 0.4023550 - 9 0.1053420 0.4543320 -D 9 - 1 75.3751000 -0.0003550 - 2 19.8901000 -0.0031930 - 3 7.8792400 0.0319560 - 4 2.9083400 -0.1855990 - 5 1.6388300 -0.5831850 - 6 0.8757300 -0.0727660 - 7 0.4504830 0.7987070 - 8 0.2227700 0.3016360 - 9 0.1053420 -0.5409680 -D 9 - 1 75.3751000 -0.0001820 - 2 19.8901000 -0.0072830 - 3 7.8792400 0.0616630 - 4 2.9083400 -0.4441680 - 5 1.6388300 -0.7998390 - 6 0.8757300 1.3061620 - 7 0.4504830 0.3470880 - 8 0.2227700 -1.2223020 - 9 0.1053420 0.1744000 -D 1 - 1 0.0464550 1.0000000 -F 1 - 1 2.8980000 1.0000000 -F 1 - 1 0.9588000 1.0000000 -F 1 - 1 0.3172000 1.0000000 -G 1 - 1 1.7100000 1.0000000 -G 1 - 1 0.5778000 1.0000000 -H 1 - 1 1.1646000 1.0000000 - -RHODIUM -S 13 - 1 7374.2200000 0.0000130 - 2 1114.7200000 0.0000920 - 3 249.9380000 0.0003570 - 4 37.5315000 0.0091740 - 5 23.4385000 -0.0666920 - 6 14.6379000 0.1956740 - 7 5.5542100 -0.4574820 - 8 3.4224200 -0.2746970 - 9 1.6492800 0.5224540 - 10 0.8832260 0.6524920 - 11 0.4519700 0.2257080 - 12 0.1530060 0.0117950 - 13 0.0678490 -0.0001350 -S 13 - 1 7374.2200000 -0.0000040 - 2 1114.7200000 -0.0000290 - 3 249.9380000 -0.0001190 - 4 37.5315000 -0.0025760 - 5 23.4385000 0.0194110 - 6 14.6379000 -0.0596780 - 7 5.5542100 0.1589680 - 8 3.4224200 0.0738260 - 9 1.6492800 -0.1968910 - 10 0.8832260 -0.3141660 - 11 0.4519700 -0.1768790 - 12 0.1530060 0.3157110 - 13 0.0678490 0.6247220 -S 13 - 1 7374.2200000 -0.0000090 - 2 1114.7200000 -0.0000760 - 3 249.9380000 -0.0002050 - 4 37.5315000 -0.0086430 - 5 23.4385000 0.0537070 - 6 14.6379000 -0.1483390 - 7 5.5542100 0.4122880 - 8 3.4224200 0.1007430 - 9 1.6492800 -0.4427320 - 10 0.8832260 -1.4323570 - 11 0.4519700 1.2199820 - 12 0.1530060 1.3428560 - 13 0.0678490 -0.8361540 -S 13 - 1 7374.2200000 -0.0000140 - 2 1114.7200000 -0.0000950 - 3 249.9380000 -0.0003820 - 4 37.5315000 -0.0080940 - 5 23.4385000 0.0598120 - 6 14.6379000 -0.1876680 - 7 5.5542100 0.5255080 - 8 3.4224200 0.4667230 - 9 1.6492800 -2.0232050 - 10 0.8832260 -0.6914780 - 11 0.4519700 3.3320100 - 12 0.1530060 -1.9922090 - 13 0.0678490 -0.6067250 -S 13 - 1 7374.2200000 -0.0000200 - 2 1114.7200000 -0.0002080 - 3 249.9380000 -0.0003950 - 4 37.5315000 -0.0264950 - 5 23.4385000 0.1507880 - 6 14.6379000 -0.4024970 - 7 5.5542100 1.3689580 - 8 3.4224200 0.2373890 - 9 1.6492800 -6.6015610 - 10 0.8832260 8.6166140 - 11 0.4519700 -3.5310110 - 12 0.1530060 -1.7537080 - 13 0.0678490 3.5259850 -S 1 - 1 0.0299320 1.0000000 -P 10 - 1 186.8620000 0.0001090 - 2 12.3059000 0.0560310 - 3 7.6935800 -0.1675940 - 4 3.7795600 -0.1363730 - 5 2.3232600 0.3251810 - 6 1.1847300 0.5055390 - 7 0.6092370 0.3232040 - 8 0.2968270 0.0788210 - 9 0.1372710 0.0040650 - 10 0.0621260 0.0012500 -P 10 - 1 186.8620000 -0.0000350 - 2 12.3059000 -0.0167420 - 3 7.6935800 0.0520850 - 4 3.7795600 0.0385720 - 5 2.3232600 -0.1095340 - 6 1.1847300 -0.1882860 - 7 0.6092370 -0.1245600 - 8 0.2968270 0.1171100 - 9 0.1372710 0.4230670 - 10 0.0621260 0.4736850 -P 10 - 1 186.8620000 -0.0000680 - 2 12.3059000 -0.0314700 - 3 7.6935800 0.0979240 - 4 3.7795600 0.0812320 - 5 2.3232600 -0.2287880 - 6 1.1847300 -0.4007930 - 7 0.6092370 -0.1097740 - 8 0.2968270 0.4791740 - 9 0.1372710 0.5581190 - 10 0.0621260 0.1517420 -P 10 - 1 186.8620000 0.0001220 - 2 12.3059000 0.0521280 - 3 7.6935800 -0.1624920 - 4 3.7795600 -0.2125080 - 5 2.3232600 0.6239090 - 6 1.1847300 0.7831600 - 7 0.6092370 -0.8575390 - 8 0.2968270 -0.9666410 - 9 0.1372710 0.7421150 - 10 0.0621260 0.4634940 -P 10 - 1 186.8620000 0.0002540 - 2 12.3059000 0.0713490 - 3 7.6935800 -0.2177380 - 4 3.7795600 -0.7639570 - 5 2.3232600 2.4866360 - 6 1.1847300 -0.8314040 - 7 0.6092370 -2.1695430 - 8 0.2968270 2.2490950 - 9 0.1372710 -0.1275420 - 10 0.0621260 -0.7284670 -P 1 - 1 0.0276060 1.0000000 -D 9 - 1 80.6204000 0.0002370 - 2 22.1259000 0.0022370 - 3 7.9583400 -0.0176500 - 4 3.1956900 0.0788370 - 5 1.8113700 0.2317500 - 6 0.9713830 0.3192230 - 7 0.5017970 0.3020620 - 8 0.2490680 0.2104350 - 9 0.1179700 0.0966100 -D 9 - 1 80.6204000 -0.0002760 - 2 22.1259000 -0.0023470 - 3 7.9583400 0.0190780 - 4 3.1956900 -0.0936260 - 5 1.8113700 -0.3085340 - 6 0.9713830 -0.3262390 - 7 0.5017970 0.0310980 - 8 0.2490680 0.4099490 - 9 0.1179700 0.4368930 -D 9 - 1 80.6204000 -0.0004280 - 2 22.1259000 -0.0036360 - 3 7.9583400 0.0308490 - 4 3.1956900 -0.1829010 - 5 1.8113700 -0.6144640 - 6 0.9713830 -0.0158290 - 7 0.5017970 0.8110440 - 8 0.2490680 0.2541130 - 9 0.1179700 -0.5519210 -D 9 - 1 80.6204000 -0.0002410 - 2 22.1259000 -0.0084470 - 3 7.9583400 0.0698380 - 4 3.1956900 -0.5173290 - 5 1.8113700 -0.7709280 - 6 0.9713830 1.4511960 - 7 0.5017970 0.1698730 - 8 0.2490680 -1.1898870 - 9 0.1179700 0.2468430 -D 1 - 1 0.0519500 1.0000000 -F 1 - 1 3.3131000 1.0000000 -F 1 - 1 1.1058000 1.0000000 -F 1 - 1 0.3691000 1.0000000 -G 1 - 1 1.9565000 1.0000000 -G 1 - 1 0.6740000 1.0000000 -H 1 - 1 1.3436000 1.0000000 - -PALLADIUM -S 13 - 1 7844.8900000 0.0000150 - 2 1169.5300000 0.0001070 - 3 259.6440000 0.0004120 - 4 39.2211000 0.0098640 - 5 24.4934000 -0.0719220 - 6 15.2969000 0.2128330 - 7 6.0389600 -0.4542200 - 8 3.7622800 -0.2996210 - 9 1.8071000 0.5046120 - 10 0.9743050 0.6622770 - 11 0.4972030 0.2406810 - 12 0.1620200 0.0126460 - 13 0.0714600 -0.0004720 -S 13 - 1 7844.8900000 -0.0000050 - 2 1169.5300000 -0.0000330 - 3 259.6440000 -0.0001350 - 4 39.2211000 -0.0027160 - 5 24.4934000 0.0205170 - 6 15.2969000 -0.0636890 - 7 6.0389600 0.1551180 - 8 3.7622800 0.0800520 - 9 1.8071000 -0.1865700 - 10 0.9743050 -0.3054990 - 11 0.4972030 -0.1813090 - 12 0.1620200 0.3039740 - 13 0.0714600 0.6177640 -S 13 - 1 7844.8900000 -0.0000100 - 2 1169.5300000 -0.0000840 - 3 259.6440000 -0.0002300 - 4 39.2211000 -0.0090740 - 5 24.4934000 0.0563390 - 6 15.2969000 -0.1563130 - 7 6.0389600 0.3943670 - 8 3.7622800 0.1184910 - 9 1.8071000 -0.3911140 - 10 0.9743050 -1.3967980 - 11 0.4972030 1.1011240 - 12 0.1620200 1.3128540 - 13 0.0714600 -0.6576300 -S 13 - 1 7844.8900000 0.0000020 - 2 1169.5300000 0.0000150 - 3 259.6440000 0.0000580 - 4 39.2211000 0.0012900 - 5 24.4934000 -0.0092020 - 6 15.2969000 0.0283700 - 7 6.0389600 -0.0690030 - 8 3.7622800 -0.0717590 - 9 1.8071000 0.2549580 - 10 0.9743050 0.1451930 - 11 0.4972030 -0.4647570 - 12 0.1620200 0.2244370 - 13 0.0714600 0.1291750 -S 13 - 1 7844.8900000 -0.0000150 - 2 1169.5300000 -0.0001090 - 3 259.6440000 -0.0004080 - 4 39.2211000 -0.0090780 - 5 24.4934000 0.0648030 - 6 15.2969000 -0.1999130 - 7 6.0389600 0.4866890 - 8 3.7622800 0.5061480 - 9 1.8071000 -1.8058520 - 10 0.9743050 -1.0058890 - 11 0.4972030 3.2670160 - 12 0.1620200 -1.5764190 - 13 0.0714600 -0.9382990 -S 1 - 1 0.0313100 1.0000000 -P 10 - 1 98.8243000 0.0003180 - 2 27.9859000 -0.0046710 - 3 17.4873000 0.0292410 - 4 6.7863800 -0.1992820 - 5 1.9878800 0.4101390 - 6 1.0657300 0.4471440 - 7 0.5838290 0.2362210 - 8 0.3146360 0.0624690 - 9 0.1357370 0.0060750 - 10 0.0602770 -0.0000850 -P 10 - 1 98.8243000 -0.0000510 - 2 27.9859000 0.0006780 - 3 17.4873000 -0.0066790 - 4 6.7863800 0.0544150 - 5 1.9878800 -0.1382020 - 6 1.0657300 -0.1410000 - 7 0.5838290 -0.1010710 - 8 0.3146360 0.1265930 - 9 0.1357370 0.4211200 - 10 0.0602770 0.4722370 -P 10 - 1 98.8243000 -0.0001660 - 2 27.9859000 0.0022660 - 3 17.4873000 -0.0161180 - 4 6.7863800 0.1219530 - 5 1.9878800 -0.3403790 - 6 1.0657300 -0.3281810 - 7 0.5838290 -0.0330520 - 8 0.3146360 0.5487950 - 9 0.1357370 0.5332220 - 10 0.0602770 0.0994340 -P 10 - 1 98.8243000 0.0004190 - 2 27.9859000 -0.0058840 - 3 17.4873000 0.0317000 - 4 6.7863800 -0.2240400 - 5 1.9878800 0.8656960 - 6 1.0657300 0.3452800 - 7 0.5838290 -0.9931720 - 8 0.3146360 -0.6775520 - 9 0.1357370 0.7731840 - 10 0.0602770 0.3765310 -P 10 - 1 98.8243000 0.0000090 - 2 27.9859000 -0.0013240 - 3 17.4873000 0.0372040 - 4 6.7863800 -0.3882460 - 5 1.9878800 2.6384130 - 6 1.0657300 -2.7457290 - 7 0.5838290 -0.6384020 - 8 0.3146360 1.9045610 - 9 0.1357370 -0.1954810 - 10 0.0602770 -0.6798620 -P 1 - 1 0.0265400 1.0000000 -D 9 - 1 78.3406000 0.0003190 - 2 21.0235000 0.0031690 - 3 7.5187300 -0.0301280 - 4 3.6893300 0.0820580 - 5 2.0193400 0.2405330 - 6 1.0717600 0.3254140 - 7 0.5516620 0.3009480 - 8 0.2739330 0.2050090 - 9 0.1301110 0.0921770 -D 9 - 1 78.3406000 -0.0003900 - 2 21.0235000 -0.0033600 - 3 7.5187300 0.0334560 - 4 3.6893300 -0.0998880 - 5 2.0193400 -0.3344540 - 6 1.0717600 -0.3267360 - 7 0.5516620 0.0663700 - 8 0.2739330 0.4205140 - 9 0.1301110 0.4170070 -D 9 - 1 78.3406000 -0.0005710 - 2 21.0235000 -0.0049650 - 3 7.5187300 0.0523140 - 4 3.6893300 -0.1757260 - 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2 9.1712400 -0.0225880 - 3 5.7299200 0.0838610 - 4 1.5875600 -0.3263310 - 5 0.7672690 -0.5066390 - 6 0.3528390 0.1706070 - 7 0.1530360 0.6360850 -D 7 - 1 14.6857000 0.0026700 - 2 9.1712400 -0.0374650 - 3 5.7299200 0.1404650 - 4 1.5875600 -0.8231180 - 5 0.7672690 -0.0536040 - 6 0.3528390 1.1529670 - 7 0.1530360 -0.4177890 -D 1 - 1 0.0612280 1.0000000 -F 1 - 1 1.0510000 1.0000000 -F 1 - 1 0.3372000 1.0000000 -G 1 - 1 0.8435000 1.0000000 - -IRIDIUM -S 9 - 1 34.2048000 0.0173300 - 2 21.3768000 -0.1532030 - 3 13.3624000 0.4419330 - 4 8.3483500 -0.1886920 - 5 4.7316300 -0.7122250 - 6 1.3078500 0.8529050 - 7 0.6243340 0.4997460 - 8 0.1938710 0.0352490 - 9 0.0879490 -0.0070780 -S 9 - 1 34.2048000 -0.0060010 - 2 21.3768000 0.0538850 - 3 13.3624000 -0.1606020 - 4 8.3483500 0.0803950 - 5 4.7316300 0.2575940 - 6 1.3078500 -0.4237510 - 7 0.6243340 -0.3483540 - 8 0.1938710 0.2800310 - 9 0.0879490 0.6545570 -S 9 - 1 34.2048000 0.0057000 - 2 21.3768000 0.0186860 - 3 13.3624000 -0.1098820 - 4 8.3483500 -0.1262300 - 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2 12.9677000 -0.0723020 - 3 5.7222400 0.3121050 - 4 1.5503800 -1.1249840 - 5 0.7826600 0.0092840 - 6 0.3855150 1.6533010 - 7 0.1706090 -0.6527860 - 8 0.0728290 -0.6166420 -P 1 - 1 0.0305710 1.0000000 -D 7 - 1 91.4125000 0.0000240 - 2 9.7301300 0.0152170 - 3 6.0771200 -0.0657240 - 4 1.6882000 0.2340050 - 5 0.8237860 0.3845350 - 6 0.3820680 0.3558490 - 7 0.1669650 0.2119760 -D 7 - 1 91.4125000 -0.0000130 - 2 9.7301300 -0.0183130 - 3 6.0771200 0.0780220 - 4 1.6882000 -0.3254460 - 5 0.8237860 -0.4793950 - 6 0.3820680 0.1391480 - 7 0.1669650 0.5831340 -D 7 - 1 91.4125000 -0.0000080 - 2 9.7301300 0.0306140 - 3 6.0771200 -0.1301790 - 4 1.6882000 0.7766970 - 5 0.8237860 0.1046450 - 6 0.3820680 -1.0602650 - 7 0.1669650 0.1697160 -D 1 - 1 0.0672310 1.0000000 -F 1 - 1 1.1759000 1.0000000 -F 1 - 1 0.3847000 1.0000000 -G 1 - 1 0.9577000 1.0000000 - -PLATINUM -S 9 - 1 36.0064000 0.0156030 - 2 22.4991000 -0.1396000 - 3 14.0609000 0.3994690 - 4 8.7816100 -0.1277440 - 5 4.9923800 -0.7514510 - 6 1.3838500 0.8633270 - 7 0.6616170 0.4975940 - 8 0.2048820 0.0347580 - 9 0.0922300 -0.0065890 -S 9 - 1 36.0064000 -0.0056780 - 2 22.4991000 0.0507550 - 3 14.0609000 -0.1500300 - 4 8.7816100 0.0639820 - 5 4.9923800 0.2704110 - 6 1.3838500 -0.4346570 - 7 0.6616170 -0.3372900 - 8 0.2048820 0.2814460 - 9 0.0922300 0.6455790 -S 9 - 1 36.0064000 0.0070370 - 2 22.4991000 0.0105250 - 3 14.0609000 -0.0854980 - 4 8.7816100 -0.1765590 - 5 4.9923800 0.8567070 - 6 1.3838500 -1.8442100 - 7 0.6616170 0.6011560 - 8 0.2048820 1.9822930 - 9 0.0922300 -1.1764800 -S 9 - 1 36.0064000 -0.0114450 - 2 22.4991000 0.1220440 - 3 14.0609000 -0.3759060 - 4 8.7816100 0.0553880 - 5 4.9923800 1.1335870 - 6 1.3838500 -4.2149190 - 7 0.6616170 4.8759410 - 8 0.2048820 -2.1659360 - 9 0.0922300 -0.4268040 -S 1 - 1 0.0392640 1.0000000 -P 8 - 1 21.5986000 -0.0125150 - 2 13.5160000 0.0715700 - 3 5.9203700 -0.2872760 - 4 1.6412600 0.5154190 - 5 0.8311310 0.4804610 - 6 0.4084300 0.1679960 - 7 0.1754270 0.0158600 - 8 0.0726850 0.0007950 -P 8 - 1 21.5986000 0.0029600 - 2 13.5160000 -0.0191100 - 3 5.9203700 0.0838980 - 4 1.6412600 -0.1830090 - 5 0.8311310 -0.1878840 - 6 0.4084300 -0.0017870 - 7 0.1754270 0.3606710 - 8 0.0726850 0.5449210 -P 8 - 1 21.5986000 0.0067690 - 2 13.5160000 -0.0429400 - 3 5.9203700 0.1894550 - 4 1.6412600 -0.4606470 - 5 0.8311310 -0.4463350 - 6 0.4084300 0.4896840 - 7 0.1754270 0.6825880 - 8 0.0726850 0.1279470 -P 8 - 1 21.5986000 0.0116510 - 2 13.5160000 -0.0715220 - 3 5.9203700 0.3259640 - 4 1.6412600 -1.2148310 - 5 0.8311310 0.1587270 - 6 0.4084300 1.5953330 - 7 0.1754270 -0.7779330 - 8 0.0726850 -0.5304420 -P 1 - 1 0.0297610 1.0000000 -D 7 - 1 72.7562000 0.0000520 - 2 10.4742000 0.0126260 - 3 6.2509000 -0.0632410 - 4 1.8018500 0.2396470 - 5 0.8884540 0.3876720 - 6 0.4156650 0.3517440 - 7 0.1830800 0.2052900 -D 7 - 1 72.7562000 -0.0000370 - 2 10.4742000 -0.0157890 - 3 6.2509000 0.0782970 - 4 1.8018500 -0.3582960 - 5 0.8884540 -0.4793250 - 6 0.4156650 0.1884070 - 7 0.1830800 0.5781450 -D 7 - 1 72.7562000 -0.0000260 - 2 10.4742000 0.0271890 - 3 6.2509000 -0.1307380 - 4 1.8018500 0.8378570 - 5 0.8884540 0.0073940 - 6 0.4156650 -1.0612590 - 7 0.1830800 0.2490050 -D 1 - 1 0.0742330 1.0000000 -F 1 - 1 1.3040000 1.0000000 -F 1 - 1 0.4337000 1.0000000 -G 1 - 1 1.0772000 1.0000000 - - diff --git a/data/basis/cc-pvtz_ames b/data/basis/cc-pvtz_ames deleted file mode 100644 index f310f13e..00000000 --- a/data/basis/cc-pvtz_ames +++ /dev/null @@ -1,254 +0,0 @@ -TITANIUM -S 17 - 1 5309148.1000000 0.0000040 - 2 794951.6500000 0.0000340 - 3 180907.5600000 0.0001800 - 4 51241.9330000 0.0007590 - 5 16717.4490000 0.0027570 - 6 6035.2659000 0.0089250 - 7 2353.8571000 0.0260620 - 8 976.1464600 0.0681900 - 9 425.4356300 0.1543490 - 10 193.0467700 0.2802820 - 11 90.4393690 0.3484000 - 12 43.0207130 0.2217050 - 13 19.1905550 0.0400180 - 14 9.4257160 -0.0021380 - 15 4.6052430 0.0017220 - 16 2.0378340 -0.0008020 - 17 0.9800320 0.0003560 -S 17 - 1 5309148.1000000 -0.0000010 - 2 794951.6500000 -0.0000100 - 3 180907.5600000 -0.0000530 - 4 51241.9330000 -0.0002240 - 5 16717.4490000 -0.0008180 - 6 6035.2659000 -0.0026590 - 7 2353.8571000 -0.0078790 - 8 976.1464600 -0.0212220 - 9 425.4356300 -0.0514220 - 10 193.0467700 -0.1067020 - 11 90.4393690 -0.1746860 - 12 43.0207130 -0.1560410 - 13 19.1905550 0.1293230 - 14 9.4257160 0.5384640 - 15 4.6052430 0.4357080 - 16 2.0378340 0.0681170 - 17 0.9800320 -0.0024360 -S 16 - 1 794951.6500000 0.0000040 - 2 180907.5600000 0.0000180 - 3 51241.9330000 0.0000810 - 4 16717.4490000 0.0002890 - 5 6035.2659000 0.0009510 - 6 2353.8571000 0.0028120 - 7 976.1464600 0.0076020 - 8 425.4356300 0.0185920 - 9 193.0467700 0.0390850 - 10 90.4393690 0.0664980 - 11 43.0207130 0.0620460 - 12 19.1905550 -0.0562490 - 13 9.4257160 -0.3180890 - 14 4.6052430 -0.4058270 - 15 2.0378340 0.1704320 - 16 0.9800320 0.6975960 -S 1 - 1 0.4456250 1.0000000 -S 1 - 1 0.1064170 1.0000000 -S 1 - 1 0.0525710 1.0000000 -S 1 - 1 0.0243570 1.0000000 -P 10 - 1 7999.8045000 0.0000880 - 2 1894.4515000 0.0007770 - 3 615.1874800 0.0044040 - 4 234.9274100 0.0186640 - 5 99.2137530 0.0620720 - 6 44.9161400 0.1590770 - 7 21.2497170 0.2969700 - 8 10.3304580 0.3688010 - 9 5.1049800 0.2348260 - 10 2.4406900 0.0493560 -P 10 - 1 7999.8045000 -0.0000290 - 2 1894.4515000 -0.0002610 - 3 615.1874800 -0.0014820 - 4 234.9274100 -0.0063570 - 5 99.2137530 -0.0214770 - 6 44.9161400 -0.0571340 - 7 21.2497170 -0.1104660 - 8 10.3304580 -0.1481470 - 9 5.1049800 -0.0554260 - 10 2.4406900 0.2455620 -P 1 - 1 1.1512050 1.0000000 -P 1 - 1 0.5295560 1.0000000 -P 1 - 1 0.2211900 1.0000000 -P 1 - 1 0.0880000 1.0000000 -P 1 - 1 0.0350000 1.0000000 -P 1 - 1 0.0140000 1.0000000 -D 4 - 1 89.5692010 0.0019660 - 2 26.5843560 0.0147190 - 3 9.7710320 0.0582080 - 4 3.9619330 0.1581680 -D 1 - 1 1.6892690 1.0000000 -D 1 - 1 0.7156710 1.0000000 -D 1 - 1 0.2938110 1.0000000 -D 1 - 1 0.1108310 1.0000000 -D 1 - 1 0.0440000 1.0000000 -F 1 - 1 1.2752200 1.0000000 -F 1 - 1 0.2927500 1.0000000 -G 1 - 1 0.6300000 1.0000000 - -IRON -S 18 - 1 4316265.3000000 0.0000090 - 2 646342.4200000 0.0000670 - 3 147089.7300000 0.0003540 - 4 41661.5220000 0.0014940 - 5 13590.7650000 0.0054110 - 6 4905.7500000 0.0173530 - 7 1912.7458000 0.0495400 - 8 792.6043400 0.1230340 - 9 344.8064800 0.2492910 - 10 155.8998900 0.3585600 - 11 72.2309080 0.2774790 - 12 32.7250650 0.0672010 - 13 15.6676220 -0.0011550 - 14 7.5034830 0.0019310 - 15 3.3122230 -0.0008930 - 16 1.5584710 0.0003850 - 17 0.6839140 -0.0001510 - 18 0.1467570 0.0000560 -S 18 - 1 4316265.3000000 -0.0000030 - 2 646342.4200000 -0.0000200 - 3 147089.7300000 -0.0001080 - 4 41661.5220000 -0.0004540 - 5 13590.7650000 -0.0016500 - 6 4905.7500000 -0.0053420 - 7 1912.7458000 -0.0156190 - 8 792.6043400 -0.0408880 - 9 344.8064800 -0.0929070 - 10 155.8998900 -0.1689370 - 11 72.2309080 -0.1909910 - 12 32.7250650 0.0439680 - 13 15.6676220 0.5154530 - 14 7.5034830 0.5051630 - 15 3.3122230 0.0923750 - 16 1.5584710 -0.0024030 - 17 0.6839140 0.0022460 - 18 0.1467570 -0.0004940 -S 18 - 1 4316265.3000000 0.0000010 - 2 646342.4200000 0.0000080 - 3 147089.7300000 0.0000400 - 4 41661.5220000 0.0001680 - 5 13590.7650000 0.0006110 - 6 4905.7500000 0.0019840 - 7 1912.7458000 0.0058060 - 8 792.6043400 0.0153280 - 9 344.8064800 0.0352100 - 10 155.8998900 0.0662250 - 11 72.2309080 0.0784520 - 12 32.7250650 -0.0187860 - 13 15.6676220 -0.3051870 - 14 7.5034830 -0.4593380 - 15 3.3122230 0.1270580 - 16 1.5584710 0.7292350 - 17 0.6839140 0.3992630 - 18 0.1467570 0.0164900 -S 17 - 1 646342.4200000 0.0000020 - 2 147089.7300000 0.0000090 - 3 41661.5220000 0.0000360 - 4 13590.7650000 0.0001310 - 5 4905.7500000 0.0004250 - 6 1912.7458000 0.0012420 - 7 792.6043400 0.0032840 - 8 344.8064800 0.0075530 - 9 155.8998900 0.0142720 - 10 72.2309080 0.0169960 - 11 32.7250650 -0.0040380 - 12 15.6676220 -0.0696300 - 13 7.5034830 -0.1100960 - 14 3.3122230 0.0384720 - 15 1.5584710 0.2262400 - 16 0.6839140 0.2506610 - 17 0.1467570 -0.3198270 -S 1 - 1 0.0705830 1.0000000 -S 1 - 1 0.0314490 1.0000000 -P 9 - 1 7721.4886000 0.0001760 - 2 1829.1258000 0.0015510 - 3 593.6279500 0.0086390 - 4 226.2053600 0.0354820 - 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7 0.2178540 -0.3428950 - 8 0.1023240 -0.8129610 - 9 0.0468400 0.3614820 -D 9 - 1 44.4707000 -0.0003660 - 2 12.2260000 -0.0021570 - 3 5.0145900 0.0129660 - 4 1.6657600 -0.1214120 - 5 0.8894000 -0.6795100 - 6 0.4492320 0.0093200 - 7 0.2178540 1.4118300 - 8 0.1023240 -0.9492730 - 9 0.0468400 -0.5277300 -D 1 - 1 0.0205940 1.0000000 -D 1 - 1 0.9257000 1.0000000 -D 1 - 1 0.4818000 1.0000000 -F 1 - 1 1.7515000 1.0000000 -F 1 - 1 0.6998000 1.0000000 -F 1 - 1 0.2796000 1.0000000 -F 1 - 1 0.0880000 1.0000000 -G 1 - 1 1.4240000 1.0000000 -G 1 - 1 0.5607000 1.0000000 -G 1 - 1 0.1735000 1.0000000 -H 1 - 1 1.1679000 1.0000000 -H 1 - 1 0.3395000 1.0000000 - -ZIRCONIUM -S 13 - 1 5675.2400000 0.0000060 - 2 863.1340000 0.0000460 - 3 190.3400000 0.0001980 - 4 26.9090000 0.0070570 - 5 16.8039000 -0.0530490 - 6 10.4957000 0.1577920 - 7 3.9316800 -0.3577070 - 8 2.4065300 -0.2830480 - 9 1.0562800 0.4624190 - 10 0.5710270 0.6391000 - 11 0.2958580 0.2418360 - 12 0.1043250 0.0136140 - 13 0.0485630 -0.0007280 -S 13 - 1 5675.2400000 -0.0000020 - 2 863.1340000 -0.0000150 - 3 190.3400000 -0.0000680 - 4 26.9090000 -0.0021350 - 5 16.8039000 0.0164650 - 6 10.4957000 -0.0508100 - 7 3.9316800 0.1293950 - 8 2.4065300 0.0858250 - 9 1.0562800 -0.1802650 - 10 0.5710270 -0.3258040 - 11 0.2958580 -0.2273070 - 12 0.1043250 0.3456950 - 13 0.0485630 0.6582420 -S 13 - 1 5675.2400000 -0.0000030 - 2 863.1340000 -0.0000400 - 3 190.3400000 -0.0000710 - 4 26.9090000 -0.0072040 - 5 16.8039000 0.0429900 - 6 10.4957000 -0.1141280 - 7 3.9316800 0.3101060 - 8 2.4065300 0.0689160 - 9 1.0562800 -0.2137110 - 10 0.5710270 -1.4303860 - 11 0.2958580 0.8787700 - 12 0.1043250 1.8905350 - 13 0.0485630 -1.2450350 -S 13 - 1 5675.2400000 -0.0000060 - 2 863.1340000 -0.0000510 - 3 190.3400000 -0.0001690 - 4 26.9090000 -0.0077740 - 5 16.8039000 0.0527550 - 6 10.4957000 -0.1563380 - 7 3.9316800 0.4515910 - 8 2.4065300 0.2384230 - 9 1.0562800 -1.1251000 - 10 0.5710270 -2.0104270 - 11 0.2958580 4.3180980 - 12 0.1043250 -2.3194350 - 13 0.0485630 -0.6481260 -S 13 - 1 5675.2400000 -0.0000160 - 2 863.1340000 0.0000580 - 3 190.3400000 -0.0008910 - 4 26.9090000 0.0273980 - 5 16.8039000 -0.0769940 - 6 10.4957000 0.0179110 - 7 3.9316800 -0.0205690 - 8 2.4065300 1.4847690 - 9 1.0562800 -5.2993640 - 10 0.5710270 5.0797270 - 11 0.2958580 -0.0139520 - 12 0.1043250 -4.7172460 - 13 0.0485630 6.0430530 -S 1 - 1 0.0223560 1.0000000 -S 1 - 1 1.3259000 1.0000000 -S 1 - 1 0.8291000 1.0000000 -P 10 - 1 122.6140000 0.0000890 - 2 8.6017600 0.0431890 - 3 5.3756700 -0.1256900 - 4 2.8732600 -0.0984530 - 5 1.4314800 0.2616530 - 6 0.7585420 0.4684370 - 7 0.3983330 0.3431180 - 8 0.2005520 0.1015390 - 9 0.0942630 0.0077750 - 10 0.0439730 0.0014680 -P 10 - 1 122.6140000 -0.0000290 - 2 8.6017600 -0.0132920 - 3 5.3756700 0.0402610 - 4 2.8732600 0.0278420 - 5 1.4314800 -0.0900280 - 6 0.7585420 -0.1740550 - 7 0.3983330 -0.1576400 - 8 0.2005520 0.0813280 - 9 0.0942630 0.4341340 - 10 0.0439730 0.4929950 -P 10 - 1 122.6140000 -0.0000420 - 2 8.6017600 -0.0186700 - 3 5.3756700 0.0562710 - 4 2.8732600 0.0412580 - 5 1.4314800 -0.1303570 - 6 0.7585420 -0.2424890 - 7 0.3983330 -0.2520430 - 8 0.2005520 0.2222450 - 9 0.0942630 0.6873330 - 10 0.0439730 0.2793880 -P 10 - 1 122.6140000 -0.0000720 - 2 8.6017600 -0.0353270 - 3 5.3756700 0.1073430 - 4 2.8732600 0.0781030 - 5 1.4314800 -0.2483300 - 6 0.7585420 -0.7742400 - 7 0.3983330 0.1204770 - 8 0.2005520 1.5143590 - 9 0.0942630 -0.4188840 - 10 0.0439730 -0.7176520 -P 10 - 1 122.6140000 -0.0001010 - 2 8.6017600 -0.0557630 - 3 5.3756700 0.1714680 - 4 2.8732600 0.1546890 - 5 1.4314800 -0.7228250 - 6 0.7585420 -1.2765790 - 7 0.3983330 2.9768200 - 8 0.2005520 -1.0541120 - 9 0.0942630 -1.4600030 - 10 0.0439730 1.3306580 -P 1 - 1 0.0202460 1.0000000 -P 1 - 1 2.0477000 1.0000000 -P 1 - 1 0.7803000 1.0000000 -D 9 - 1 48.6431000 0.0001600 - 2 13.5835000 0.0015130 - 3 5.3945300 -0.0091330 - 4 1.8630000 0.0638690 - 5 1.0079200 0.1893790 - 6 0.5198200 0.2877480 - 7 0.2594550 0.3152610 - 8 0.1255900 0.2608760 - 9 0.0589320 0.1415580 -D 9 - 1 48.6431000 -0.0001990 - 2 13.5835000 -0.0016270 - 3 5.3945300 0.0100510 - 4 1.8630000 -0.0817780 - 5 1.0079200 -0.2318160 - 6 0.5198200 -0.3431630 - 7 0.2594550 -0.1316050 - 8 0.1255900 0.3309010 - 9 0.0589320 0.5074600 -D 9 - 1 48.6431000 0.0003110 - 2 13.5835000 0.0020970 - 3 5.3945300 -0.0135190 - 4 1.8630000 0.1372450 - 5 1.0079200 0.3797260 - 6 0.5198200 0.3322720 - 7 0.2594550 -0.5609850 - 8 0.1255900 -0.6443880 - 9 0.0589320 0.4851650 -D 9 - 1 48.6431000 -0.0004680 - 2 13.5835000 -0.0028050 - 3 5.3945300 0.0199580 - 4 1.8630000 -0.2202750 - 5 1.0079200 -0.7531930 - 6 0.5198200 0.4522480 - 7 0.2594550 1.1905720 - 8 0.1255900 -1.2301770 - 9 0.0589320 -0.2159390 -D 1 - 1 0.0262290 1.0000000 -D 1 - 1 2.0002000 1.0000000 -D 1 - 1 0.6603000 1.0000000 -F 1 - 1 2.3058000 1.0000000 -F 1 - 1 0.9648000 1.0000000 -F 1 - 1 0.4037000 1.0000000 -F 1 - 1 0.1354000 1.0000000 -G 1 - 1 1.7030000 1.0000000 -G 1 - 1 0.7284000 1.0000000 -G 1 - 1 0.2490000 1.0000000 -H 1 - 1 1.4934000 1.0000000 -H 1 - 1 0.5010000 1.0000000 - -NIOBIUM -S 13 - 1 5729.3600000 0.0000080 - 2 898.7570000 0.0000520 - 3 203.1540000 0.0002160 - 4 29.0821000 0.0073960 - 5 18.1596000 -0.0552510 - 6 11.3420000 0.1632580 - 7 4.2245400 -0.3721490 - 8 2.6381700 -0.2827570 - 9 1.1509900 0.4840580 - 10 0.6250000 0.6333390 - 11 0.3244810 0.2343950 - 12 0.1141370 0.0132460 - 13 0.0524230 -0.0007750 -S 13 - 1 5729.3600000 -0.0000030 - 2 898.7570000 -0.0000170 - 3 203.1540000 -0.0000750 - 4 29.0821000 -0.0022520 - 5 18.1596000 0.0172420 - 6 11.3420000 -0.0528630 - 7 4.2245400 0.1363550 - 8 2.6381700 0.0845410 - 9 1.1509900 -0.1912600 - 10 0.6250000 -0.3296300 - 11 0.3244810 -0.2097360 - 12 0.1141370 0.3537950 - 13 0.0524230 0.6495660 -S 13 - 1 5729.3600000 -0.0000040 - 2 898.7570000 -0.0000460 - 3 203.1540000 -0.0000850 - 4 29.0821000 -0.0076920 - 5 18.1596000 0.0460280 - 6 11.3420000 -0.1222600 - 7 4.2245400 0.3382530 - 8 2.6381700 0.0701100 - 9 1.1509900 -0.2716550 - 10 0.6250000 -1.4798190 - 11 0.3244810 1.0436440 - 12 0.1141370 1.7512880 - 13 0.0524230 -1.2255670 -S 13 - 1 5729.3600000 -0.0000080 - 2 898.7570000 -0.0000580 - 3 203.1540000 -0.0002260 - 4 29.0821000 -0.0074160 - 5 18.1596000 0.0539120 - 6 11.3420000 -0.1667540 - 7 4.2245400 0.5029010 - 8 2.6381700 0.2662620 - 9 1.1509900 -1.5007590 - 10 0.6250000 -1.5285370 - 11 0.3244810 4.2085080 - 12 0.1141370 -2.6574950 - 13 0.0524230 -0.1836000 -S 13 - 1 5729.3600000 -0.0000200 - 2 898.7570000 0.0000500 - 3 203.1540000 -0.0009920 - 4 29.0821000 0.0264760 - 5 18.1596000 -0.0672280 - 6 11.3420000 -0.0180330 - 7 4.2245400 0.1081030 - 8 2.6381700 1.5653000 - 9 1.1509900 -6.7398560 - 10 0.6250000 7.9760920 - 11 0.3244810 -2.5603720 - 12 0.1141370 -2.9311650 - 13 0.0524230 4.7735390 -S 1 - 1 0.0239040 1.0000000 -S 1 - 1 1.5380000 1.0000000 -S 1 - 1 0.9621000 1.0000000 -P 10 - 1 138.4600000 0.0000870 - 2 9.3123800 0.0460850 - 3 5.8201500 -0.1347720 - 4 3.0589600 -0.1053350 - 5 1.5902700 0.2747760 - 6 0.8361380 0.4792360 - 7 0.4360320 0.3375730 - 8 0.2167160 0.0941580 - 9 0.1018830 0.0062330 - 10 0.0473870 0.0014690 -P 10 - 1 138.4600000 -0.0000290 - 2 9.3123800 -0.0143860 - 3 5.8201500 0.0438130 - 4 3.0589600 0.0302870 - 5 1.5902700 -0.0963090 - 6 0.8361380 -0.1837030 - 7 0.4360320 -0.1496950 - 8 0.2167160 0.1031560 - 9 0.1018830 0.4396420 - 10 0.0473870 0.4785870 -P 10 - 1 138.4600000 -0.0000430 - 2 9.3123800 -0.0210770 - 3 5.8201500 0.0638960 - 4 3.0589600 0.0466950 - 5 1.5902700 -0.1449560 - 6 0.8361380 -0.2742540 - 7 0.4360320 -0.2375990 - 8 0.2167160 0.2952600 - 9 0.1018830 0.6708660 - 10 0.0473870 0.2356770 -P 10 - 1 138.4600000 -0.0000730 - 2 9.3123800 -0.0390570 - 3 5.8201500 0.1198810 - 4 3.0589600 0.0864220 - 5 1.5902700 -0.2891420 - 6 0.8361380 -0.8052000 - 7 0.4360320 0.2953950 - 8 0.2167160 1.4185360 - 9 0.1018830 -0.5209570 - 10 0.0473870 -0.6615440 -P 10 - 1 138.4600000 -0.0001020 - 2 9.3123800 -0.0630370 - 3 5.8201500 0.1953600 - 4 3.0589600 0.1871900 - 5 1.5902700 -0.9029120 - 6 0.8361380 -1.0655850 - 7 0.4360320 3.0265000 - 8 0.2167160 -1.4246220 - 9 0.1018830 -1.1257930 - 10 0.0473870 1.2566670 -P 1 - 1 0.0217480 1.0000000 -P 1 - 1 2.3160000 1.0000000 -P 1 - 1 0.8808000 1.0000000 -D 9 - 1 55.5243000 0.0001800 - 2 15.8430000 0.0015650 - 3 5.7920600 -0.0100360 - 4 2.1776800 0.0585180 - 5 1.2209000 0.1897930 - 6 0.6445770 0.2945090 - 7 0.3278110 0.3174790 - 8 0.1609180 0.2524380 - 9 0.0761310 0.1316200 -D 9 - 1 55.5243000 -0.0002210 - 2 15.8430000 -0.0016600 - 3 5.7920600 0.0108870 - 4 2.1776800 -0.0759490 - 5 1.2209000 -0.2327040 - 6 0.6445770 -0.3415990 - 7 0.3278110 -0.1222670 - 8 0.1609180 0.3328420 - 9 0.0761310 0.5027080 -D 9 - 1 55.5243000 0.0003560 - 2 15.8430000 0.0023390 - 3 5.7920600 -0.0159450 - 4 2.1776800 0.1419710 - 5 1.2209000 0.4109560 - 6 0.6445770 0.3210380 - 7 0.3278110 -0.5989470 - 8 0.1609180 -0.6084580 - 9 0.0761310 0.4610850 -D 9 - 1 55.5243000 -0.0005480 - 2 15.8430000 -0.0030070 - 3 5.7920600 0.0229940 - 4 2.1776800 -0.2487660 - 5 1.2209000 -0.7513270 - 6 0.6445770 0.5055700 - 7 0.3278110 1.1509160 - 8 0.1609180 -1.1909780 - 9 0.0761310 -0.2850970 -D 1 - 1 0.0339110 1.0000000 -D 1 - 1 2.3719000 1.0000000 -D 1 - 1 0.8226000 1.0000000 -F 1 - 1 2.9730000 1.0000000 -F 1 - 1 1.2561000 1.0000000 -F 1 - 1 0.5307000 1.0000000 -F 1 - 1 0.1835000 1.0000000 -G 1 - 1 2.0015000 1.0000000 -G 1 - 1 0.9019000 1.0000000 -G 1 - 1 0.3318000 1.0000000 -H 1 - 1 1.8224000 1.0000000 -H 1 - 1 0.6732000 1.0000000 - -MOLYBDENUM -S 13 - 1 6711.2300000 0.0000080 - 2 988.2620000 0.0000590 - 3 216.2910000 0.0002440 - 4 31.1617000 0.0077510 - 5 19.4654000 -0.0577500 - 6 12.1603000 0.1702780 - 7 4.5171000 -0.3983930 - 8 2.8203200 -0.2761780 - 9 1.2602800 0.5039470 - 10 0.6800130 0.6368170 - 11 0.3514060 0.2246810 - 12 0.1247460 0.0120130 - 13 0.0566870 -0.0007040 -S 13 - 1 6711.2300000 -0.0000030 - 2 988.2620000 -0.0000190 - 3 216.2910000 -0.0000840 - 4 31.1617000 -0.0023280 - 5 19.4654000 0.0178340 - 6 12.1603000 -0.0546970 - 7 4.5171000 0.1452280 - 8 2.8203200 0.0805810 - 9 1.2602800 -0.1986470 - 10 0.6800130 -0.3318030 - 11 0.3514060 -0.1945790 - 12 0.1247460 0.3483100 - 13 0.0566870 0.6441110 -S 13 - 1 6711.2300000 -0.0000050 - 2 988.2620000 -0.0000490 - 3 216.2910000 -0.0001130 - 4 31.1617000 -0.0076210 - 5 19.4654000 0.0466430 - 6 12.1603000 -0.1260310 - 7 4.5171000 0.3550690 - 8 2.8203200 0.0788460 - 9 1.2602800 -0.3292100 - 10 0.6800130 -1.4622420 - 11 0.3514060 1.1047470 - 12 0.1247460 1.6428490 - 13 0.0566870 -1.1446510 -S 13 - 1 6711.2300000 -0.0000090 - 2 988.2620000 -0.0000660 - 3 216.2910000 -0.0002910 - 4 31.1617000 -0.0072570 - 5 19.4654000 0.0559090 - 6 12.1603000 -0.1790880 - 7 4.5171000 0.5626060 - 8 2.8203200 0.2990240 - 9 1.2602800 -1.8724510 - 10 0.6800130 -0.9933480 - 11 0.3514060 3.9567310 - 12 0.1247460 -2.7368330 - 13 0.0566870 -0.0070370 -S 13 - 1 6711.2300000 -0.0000180 - 2 988.2620000 -0.0000170 - 3 216.2910000 -0.0008440 - 4 31.1617000 0.0129570 - 5 19.4654000 -0.0099490 - 6 12.1603000 -0.1236980 - 7 4.5171000 0.4468930 - 8 2.8203200 1.4039530 - 9 1.2602800 -7.7842940 - 10 0.6800130 10.2859540 - 11 0.3514060 -4.7884940 - 12 0.1247460 -1.2294860 - 13 0.0566870 3.4559250 -S 1 - 1 0.0255690 1.0000000 -S 1 - 1 1.7274000 1.0000000 -S 1 - 1 1.0810000 1.0000000 -P 10 - 1 152.9580000 0.0000890 - 2 10.0454000 0.0486580 - 3 6.2786900 -0.1429160 - 4 3.2529000 -0.1119240 - 5 1.7561900 0.2872550 - 6 0.9164400 0.4882670 - 7 0.4752100 0.3325040 - 8 0.2340410 0.0879450 - 9 0.1099870 0.0051370 - 10 0.0509000 0.0014690 -P 10 - 1 152.9580000 -0.0000300 - 2 10.0454000 -0.0151180 - 3 6.2786900 0.0462370 - 4 3.2529000 0.0321610 - 5 1.7561900 -0.1003680 - 6 0.9164400 -0.1878280 - 7 0.4752100 -0.1412290 - 8 0.2340410 0.1129270 - 9 0.1099870 0.4365490 - 10 0.0509000 0.4735680 -P 10 - 1 152.9580000 -0.0000460 - 2 10.0454000 -0.0234060 - 3 6.2786900 0.0713700 - 4 3.2529000 0.0523310 - 5 1.7561900 -0.1606860 - 6 0.9164400 -0.3056960 - 7 0.4752100 -0.2096950 - 8 0.2340410 0.3498440 - 9 0.1099870 0.6427110 - 10 0.0509000 0.2113020 -P 10 - 1 152.9580000 -0.0000820 - 2 10.0454000 -0.0425660 - 3 6.2786900 0.1316610 - 4 3.2529000 0.1041920 - 5 1.7561900 -0.3540870 - 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4 2.4048200 0.1657440 - 5 1.3421000 0.4848470 - 6 0.7078230 0.2113940 - 7 0.3603360 -0.7066180 - 8 0.1770770 -0.4649570 - 9 0.0836650 0.5321680 -D 9 - 1 64.0194000 -0.0003500 - 2 17.5538000 -0.0041070 - 3 6.5001600 0.0359670 - 4 2.4048200 -0.2938650 - 5 1.3421000 -0.8126500 - 6 0.7078230 0.8503400 - 7 0.3603360 0.8690250 - 8 0.1770770 -1.3237980 - 9 0.0836650 0.0049480 -D 1 - 1 0.0370260 1.0000000 -D 1 - 1 2.7811000 1.0000000 -D 1 - 1 0.9599000 1.0000000 -F 1 - 1 3.5986000 1.0000000 -F 1 - 1 1.5252000 1.0000000 -F 1 - 1 0.6465000 1.0000000 -F 1 - 1 0.2263000 1.0000000 -G 1 - 1 2.2758000 1.0000000 -G 1 - 1 1.0529000 1.0000000 -G 1 - 1 0.4007000 1.0000000 -H 1 - 1 2.1368000 1.0000000 -H 1 - 1 0.8384000 1.0000000 - -TECHNETIUM -S 13 - 1 7011.0800000 0.0000090 - 2 1046.1000000 0.0000670 - 3 230.4930000 0.0002740 - 4 33.3218000 0.0082370 - 5 20.8105000 -0.0606330 - 6 12.9975000 0.1778160 - 7 4.8305100 -0.4220620 - 8 3.0155200 -0.2693360 - 9 1.3706200 0.5218430 - 10 0.7358360 0.6380050 - 11 0.3788160 0.2160910 - 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7 0.5586370 0.3252710 - 8 0.2704770 0.0787020 - 9 0.1238960 0.0037630 - 10 0.0558230 0.0012860 -P 10 - 1 174.3070000 -0.0000330 - 2 11.5040000 -0.0157130 - 3 7.1917600 0.0487720 - 4 3.5749800 0.0351930 - 5 2.1307800 -0.1032230 - 6 1.0892200 -0.1811150 - 7 0.5586370 -0.1243880 - 8 0.2704770 0.1120280 - 9 0.1238960 0.4225110 - 10 0.0558230 0.4772310 -P 10 - 1 174.3070000 -0.0000610 - 2 11.5040000 -0.0287850 - 3 7.1917600 0.0893050 - 4 3.5749800 0.0707170 - 5 2.1307800 -0.2047470 - 6 1.0892200 -0.3715110 - 7 0.5586370 -0.1436350 - 8 0.2704770 0.4622210 - 9 0.1238960 0.5855810 - 10 0.0558230 0.1507490 -P 10 - 1 174.3070000 0.0001120 - 2 11.5040000 0.0492620 - 3 7.1917600 -0.1538200 - 4 3.5749800 -0.1731520 - 5 2.1307800 0.5309750 - 6 1.0892200 0.8176260 - 7 0.5586370 -0.7867320 - 8 0.2704770 -1.0474860 - 9 0.1238960 0.7549080 - 10 0.0558230 0.4632510 -P 10 - 1 174.3070000 -0.0002500 - 2 11.5040000 -0.0629920 - 3 7.1917600 0.1916210 - 4 3.5749800 0.6528290 - 5 2.1307800 -2.1533740 - 6 1.0892200 0.4094420 - 7 0.5586370 2.4570950 - 8 0.2704770 -2.2868480 - 9 0.1238960 0.0777690 - 10 0.0558230 0.7656040 -P 1 - 1 0.0248420 1.0000000 -P 1 - 1 3.0168000 1.0000000 -P 1 - 1 1.3375000 1.0000000 -D 9 - 1 75.3751000 0.0001800 - 2 19.8901000 0.0020840 - 3 7.8792400 -0.0186710 - 4 2.9083400 0.0780540 - 5 1.6388300 0.2263280 - 6 0.8757300 0.3171000 - 7 0.4504830 0.3050360 - 8 0.2227700 0.2151500 - 9 0.1053420 0.0997580 -D 9 - 1 75.3751000 -0.0002030 - 2 19.8901000 -0.0020860 - 3 7.8792400 0.0194280 - 4 2.9083400 -0.0871060 - 5 1.6388300 -0.2864130 - 6 0.8757300 -0.3319080 - 7 0.4504830 -0.0021210 - 8 0.2227700 0.4023550 - 9 0.1053420 0.4543320 -D 9 - 1 75.3751000 -0.0003550 - 2 19.8901000 -0.0031930 - 3 7.8792400 0.0319560 - 4 2.9083400 -0.1855990 - 5 1.6388300 -0.5831850 - 6 0.8757300 -0.0727660 - 7 0.4504830 0.7987070 - 8 0.2227700 0.3016360 - 9 0.1053420 -0.5409680 -D 9 - 1 75.3751000 -0.0001820 - 2 19.8901000 -0.0072830 - 3 7.8792400 0.0616630 - 4 2.9083400 -0.4441680 - 5 1.6388300 -0.7998390 - 6 0.8757300 1.3061620 - 7 0.4504830 0.3470880 - 8 0.2227700 -1.2223020 - 9 0.1053420 0.1744000 -D 1 - 1 0.0464550 1.0000000 -D 1 - 1 3.7392000 1.0000000 -D 1 - 1 1.3265000 1.0000000 -F 1 - 1 4.8039000 1.0000000 -F 1 - 1 2.0615000 1.0000000 -F 1 - 1 0.8846000 1.0000000 -F 1 - 1 0.3172000 1.0000000 -G 1 - 1 2.8855000 1.0000000 -G 1 - 1 1.4087000 1.0000000 -G 1 - 1 0.5778000 1.0000000 -H 1 - 1 2.7323000 1.0000000 -H 1 - 1 1.1646000 1.0000000 - -RHODIUM -S 13 - 1 7374.2200000 0.0000130 - 2 1114.7200000 0.0000920 - 3 249.9380000 0.0003570 - 4 37.5315000 0.0091740 - 5 23.4385000 -0.0666920 - 6 14.6379000 0.1956740 - 7 5.5542100 -0.4574820 - 8 3.4224200 -0.2746970 - 9 1.6492800 0.5224540 - 10 0.8832260 0.6524920 - 11 0.4519700 0.2257080 - 12 0.1530060 0.0117950 - 13 0.0678490 -0.0001350 -S 13 - 1 7374.2200000 -0.0000040 - 2 1114.7200000 -0.0000290 - 3 249.9380000 -0.0001190 - 4 37.5315000 -0.0025760 - 5 23.4385000 0.0194110 - 6 14.6379000 -0.0596780 - 7 5.5542100 0.1589680 - 8 3.4224200 0.0738260 - 9 1.6492800 -0.1968910 - 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3 7.6935800 -0.1624920 - 4 3.7795600 -0.2125080 - 5 2.3232600 0.6239090 - 6 1.1847300 0.7831600 - 7 0.6092370 -0.8575390 - 8 0.2968270 -0.9666410 - 9 0.1372710 0.7421150 - 10 0.0621260 0.4634940 -P 10 - 1 186.8620000 0.0002540 - 2 12.3059000 0.0713490 - 3 7.6935800 -0.2177380 - 4 3.7795600 -0.7639570 - 5 2.3232600 2.4866360 - 6 1.1847300 -0.8314040 - 7 0.6092370 -2.1695430 - 8 0.2968270 2.2490950 - 9 0.1372710 -0.1275420 - 10 0.0621260 -0.7284670 -P 1 - 1 0.0276060 1.0000000 -P 1 - 1 3.2158000 1.0000000 -P 1 - 1 1.5442000 1.0000000 -D 9 - 1 80.6204000 0.0002370 - 2 22.1259000 0.0022370 - 3 7.9583400 -0.0176500 - 4 3.1956900 0.0788370 - 5 1.8113700 0.2317500 - 6 0.9713830 0.3192230 - 7 0.5017970 0.3020620 - 8 0.2490680 0.2104350 - 9 0.1179700 0.0966100 -D 9 - 1 80.6204000 -0.0002760 - 2 22.1259000 -0.0023470 - 3 7.9583400 0.0190780 - 4 3.1956900 -0.0936260 - 5 1.8113700 -0.3085340 - 6 0.9713830 -0.3262390 - 7 0.5017970 0.0310980 - 8 0.2490680 0.4099490 - 9 0.1179700 0.4368930 -D 9 - 1 80.6204000 -0.0004280 - 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1 6.4648238 1.0000000 -S 1 - 1 2.5254537 1.0000000 -S 1 - 1 0.53783215 1.0000000 -S 1 - 1 0.19349716 1.0000000 -P 2 - 1 622.0273600 0.26799190E-02 - 2 145.4971900 0.22037237E-01 -P 1 - 1 45.0086590 1.0000000 -P 1 - 1 15.9008890 1.0000000 -P 1 - 1 5.9259437 1.0000000 -P 1 - 1 2.2943822 1.0000000 -P 1 - 1 0.62806550 1.0000000 -P 1 - 1 0.18123318 1.0000000 -D 1 - 1 0.2500000 1.0000000 -D 1 - 1 0.8000000 1.0000000 -D 1 - 1 2.5000000 1.0000000 - - diff --git a/data/basis/install.py b/data/basis/install.py new file mode 100755 index 00000000..07c03a7e --- /dev/null +++ b/data/basis/install.py @@ -0,0 +1,106 @@ +#!/usr/bin/env python3 + +conversion = [ +"3-21g" : "3-21G", +"4-31g" : "4-31G", +"6-311g" : "6-311G", +"6-311++g_2d_2p" : "6-311++G(2d,2p)", +"6-311g_2df_2pd" : "6-311G(2df,2pd)", +"6-311++g_3df_3pd" : "6-311++G(3df,3pd)", +"6-311+g_star" : "6-311+G*", +"6-311G_star" : "6-311G*", +"6-311++g_star_star" : "6-311++G**", +"6-311G_star_star" : "6-311G**", +"6-31g" : "6-31G", +"6-31+g" : "6-31+G", +"6-31++g" : "6-31++G", +"6-31g_3df_3pd" : "6-31G(3df,3pd)", +"6-31++g_star" : "6-31++G*", +"6-31+g_star" : "6-31+G*", +"6-31g_star" : "6-31G*", +"6-31++g_star_star" : "6-31++G**", +"6-31g_star_star" : "6-31G**", +"ano2_ames" : "NASA Ames ANO2", +"ano_ames" : "NASA Ames ANO", +"ano-rcc" : "ANO-RCC", +"apr-cc-pv_q+d_z" : "apr-cc-pV(Q+d)Z", +"aug-cc-pcv5z" : "aug-cc-pCV5Z", +"aug-cc-pcvdz" : "aug-cc-pCVDZ", +"aug-cc-pcvqz" : "aug-cc-pCVQZ", +"aug-cc-pcvtz" : "aug-cc-pCVTZ", +"aug-cc-pv5z" : "aug-cc-pV5Z", +"aug-cc-pv6z" : "aug-cc-pV6Z", +"aug-cc-pvdz" : "aug-cc-pVDZ", +"aug-cc-pvqz" : "aug-cc-pVQZ", +"aug-cc-pvtz" : "aug-cc-pVTZ", +"aug-cc-pwcv5z" : "aug-cc-pwCV5Z", +"aug-cc-pwcvdz" : "aug-cc-pwCVDZ", +"aug-cc-pwcvqz" : "aug-cc-pwCVQZ", +"aug-cc-pwcvtz" : "aug-cc-pwCVTZ", +"cc-pcv5z" : "cc-pCV5Z", +"cc-pcv6z" : "cc-pCV6Z", +"cc-pcvdz" : "cc-pCVDZ", +"cc-pcvqz" : "cc-pCVQZ", +"cc-pcvtz" : "cc-pCVTZ", +"cc-pv5z" : "cc-pV5Z", +"cc-pv6z" : "cc-pV6Z", +"cc-pv8z" : "cc-pV8Z", +"cc-pv9z" : "cc-pV9Z", +"cc-pvdz" : "cc-pVDZ", +"cc-pvqz" : "cc-pVQZ", +"cc-pvtz" : "cc-pVTZ", +"cc-pwcv5z" : "cc-pwCV5Z", +"cc-pwcvdz" : "cc-pwCVDZ", +"cc-pwcvqz" : "cc-pwCVQZ", +"cc-pwcvtz" : "cc-pwCVTZ", +"d-aug-cc-pv5z" : "d-aug-cc-pV5Z", +"d-aug-cc-pv6z" : "d-aug-cc-pV6Z", +"d-aug-cc-pvdz" : "d-aug-cc-pVDZ", +"d-aug-cc-pvqz" : "d-aug-cc-pVQZ", +"d-aug-cc-pvtz" : "d-aug-cc-pVTZ", +"def2-qzvp" : "def2-QZVP", +"def2-qzvpd" : "def2-QZVPD", +"def2-qzvpp" : "def2-QZVPP", +"def2-qzvppd" : "def2-QZVPPD", +"def2-svp" : "def2-SVP", +"def2-sv_p" : "def2-SV(P)", +"def2-svpd" : "def2-SVPD", +"def2-tzvp" : "def2-TZVP", +"def2-tzvpd" : "def2-TZVPD", +"def2-tzvpp" : "def2-TZVPP", +"def2-tzvppd" : "def2-TZVPPD", +"jul-cc-pv_d+d_z" : "jul-cc-pV(D+d)Z", +"jul-cc-pv_q+d_z" : "jul-cc-pV(Q+d)Z", +"jul-cc-pv_t+d_z" : "jul-cc-pV(T+d)Z", +"jun-cc-pv_d+d_z" : "jun-cc-pV(D+d)Z", +"jun-cc-pv_q+d_z" : "jun-cc-pV(Q+d)Z", +"jun-cc-pv_t+d_z" : "jun-cc-pV(T+d)Z", +"lanl08" : "LANL08", +"lanl08+" : "LANL08+", +"lanl08d" : "LANL08(d)", +"lanl08f" : "LANL08(f)", +"m6-31g" : "m6-31G", +"may-cc-pv_q+d_z" : "may-cc-pV(Q+d)Z", +"may-cc-pv_t+d_z" : "may-cc-pV(T+d)Z", +"midi_bang" : "MIDI!", +"midi_huzinaga" : "MIDI", +"mini" : "MINI", +"pv6z" : "pV6Z", +"pv7z" : "pV7Z", +"pvdz_ahlrichs" : "Ahlrichs pVDZ", +"sto-2g" : "STO-2G", +"sto-3g" : "STO-3G", +"sto-6g" : "STO-6G", +"sto-3g_star" : "STO-3G*", +"sto-6g_star" : "STO-6G*", +] + +import basis_set_exchange as bse + +for filename in conversion.keys(): + data = bse.get_basis(conversion[filename], fmt='gamess_us') + with open(filename,'w') as f: + f.write(data) + + + diff --git a/data/basis/jul-cc-pv_d+d_z b/data/basis/jul-cc-pv_d+d_z deleted file mode 100644 index 0f9059d7..00000000 --- a/data/basis/jul-cc-pv_d+d_z +++ /dev/null @@ -1,849 +0,0 @@ -HYDROGEN -S 3 - 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6 13.2700000 -0.1654110 - 7 5.0250000 -0.1169550 - 8 1.0130000 0.5573680 -S 1 - 1 0.3023000 1.0000000 -S 1 - 1 0.0789600 1.0000000 -P 3 - 1 17.7000000 0.0430180 - 2 3.8540000 0.2289130 - 3 1.0460000 0.5087280 -P 1 - 1 0.2753000 1.0000000 -P 1 - 1 0.0685600 1.0000000 -D 1 - 1 1.1850000 1.0000000 -D 1 - 1 0.3320000 1.0000000 - -FLUORINE -S 8 - 1 14710.0000000 0.0007210 - 2 2207.0000000 0.0055530 - 3 502.8000000 0.0282670 - 4 142.6000000 0.1064440 - 5 46.4700000 0.2868140 - 6 16.7000000 0.4486410 - 7 6.3560000 0.2647610 - 8 1.3160000 0.0153330 -S 8 - 1 14710.0000000 -0.0001650 - 2 2207.0000000 -0.0013080 - 3 502.8000000 -0.0064950 - 4 142.6000000 -0.0266910 - 5 46.4700000 -0.0736900 - 6 16.7000000 -0.1707760 - 7 6.3560000 -0.1123270 - 8 1.3160000 0.5628140 -S 1 - 1 0.3897000 1.0000000 -S 1 - 1 0.0986300 1.0000000 -P 3 - 1 22.6700000 0.0448780 - 2 4.9770000 0.2357180 - 3 1.3470000 0.5085210 -P 1 - 1 0.3471000 1.0000000 -P 1 - 1 0.0850200 1.0000000 -D 1 - 1 1.6400000 1.0000000 -D 1 - 1 0.4640000 1.0000000 - 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4 0.4840000 0.5140400 - 5 0.1157000 0.3426600 - -VANADIUM -S 5 - 1 4.5900000 -0.4253050 - 2 1.4930000 0.7029610 - 3 0.5570000 0.5862380 - 4 0.0975000 0.0119350 - 5 0.0342000 -0.0020890 -S 5 - 1 4.5900000 0.1122370 - 2 1.4930000 -0.2108140 - 3 0.5570000 -0.3199350 - 4 0.0975000 0.4939230 - 5 0.0342000 0.6582130 -P 5 - 1 13.7600000 -0.0480550 - 2 1.7120000 0.6118730 - 3 0.5587000 0.4820670 - 4 0.0590000 0.0219720 - 5 0.0180000 -0.0076780 -D 5 - 1 25.7000000 0.0278370 - 2 6.5300000 0.1510070 - 3 2.0780000 0.3677360 - 4 0.6243000 0.5032740 - 5 0.1542000 0.3381290 - -CHROMIUM -S 5 - 1 5.3610000 -0.3796040 - 2 1.4490000 0.7775860 - 3 0.5496000 0.4718780 - 4 0.1052000 0.0044600 - 5 0.0364000 0.0007640 -S 5 - 1 5.3610000 0.0989660 - 2 1.4490000 -0.2436230 - 3 0.5496000 -0.2716690 - 4 0.1052000 0.5002680 - 5 0.0364000 0.6546470 -P 5 - 1 16.4200000 -0.0459780 - 2 1.9140000 0.6088490 - 3 0.6241000 0.4842550 - 4 0.0630000 0.0220860 - 5 0.0190000 -0.0078720 -D 5 - 1 28.9500000 0.0286290 - 2 7.7080000 0.1508900 - 3 2.4950000 0.3703730 - 4 0.7655000 0.5035880 - 5 0.1889000 0.3280140 - -MANGANESE -S 5 - 1 5.9140000 -0.3745410 - 2 1.6050000 0.7685600 - 3 0.6260000 0.4745150 - 4 0.1115000 0.0107860 - 5 0.0380000 -0.0015500 -S 5 - 1 5.9140000 0.0943440 - 2 1.6050000 -0.2313900 - 3 0.6260000 -0.2606820 - 4 0.1115000 0.4897050 - 5 0.0380000 0.6559950 -P 5 - 1 18.2000000 -0.0446500 - 2 2.1410000 0.6240730 - 3 0.7009000 0.4681640 - 4 0.0690000 0.0206100 - 5 0.0210000 -0.0074930 -D 5 - 1 32.2700000 0.0289550 - 2 8.8750000 0.1492850 - 3 2.8900000 0.3724950 - 4 0.8761000 0.5037980 - 5 0.2120000 -0.3312440 - -IRON -S 3 - 1 6.4220000 -0.3927882 - 2 1.8260000 0.7712643 - 3 0.7135000 0.4920228 -S 4 - 1 6.4220000 0.1786877 - 2 1.8260000 -0.4194032 - 3 0.7135000 -0.4568185 - 4 0.1021000 1.1035048 -S 1 - 1 0.0363000 1.0000000 -P 3 - 1 19.4800000 -0.0470282 - 2 2.3890000 0.6248841 - 3 0.7795000 0.4722542 -P 1 - 1 0.0740000 1.0000000 -P 1 - 1 0.0220000 1.0000000 -D 4 - 1 37.0800000 0.0329000 - 2 10.1000000 0.1787418 - 3 3.2200000 0.4487657 - 4 0.9628000 0.5876361 -D 1 - 1 0.2262000 1.0000000 - -COBALT -S 3 - 1 7.1760000 -0.3856734 - 2 2.0090000 0.7453116 - 3 0.8055000 0.5091819 -S 4 - 1 7.1760000 0.1736161 - 2 2.0090000 -0.3970442 - 3 0.8055000 -0.4630622 - 4 0.1070000 1.0899654 -S 1 - 1 0.0375000 1.0000000 -P 3 - 1 21.3900000 -0.0480413 - 2 2.6500000 0.6222337 - 3 0.8619000 0.4758042 -P 1 - 1 0.0800000 1.0000000 -P 1 - 1 0.0230000 1.0000000 -D 4 - 1 39.2500000 0.0361541 - 2 10.7800000 0.1896744 - 3 3.4960000 0.4524981 - 4 1.0660000 0.5710427 -D 1 - 1 0.2606000 1.0000000 - -NICKEL -S 3 - 1 7.6200000 -0.4082550 - 2 2.2940000 0.7455308 - 3 0.8760000 0.5325721 -S 4 - 1 7.6200000 0.1872591 - 2 2.2940000 -0.3966964 - 3 0.8760000 -0.4954003 - 4 0.1153000 1.0844343 -S 1 - 1 0.0396000 1.0000000 -P 3 - 1 23.6600000 -0.0481558 - 2 2.8930000 0.6258473 - 3 0.9435000 0.4715158 -P 1 - 1 0.0840000 1.0000000 -P 1 - 1 0.0240000 1.0000000 -D 4 - 1 42.7200000 0.0372699 - 2 11.7600000 0.1956103 - 3 3.8170000 0.4561273 - 4 1.1690000 0.5621587 -D 1 - 1 0.2836000 1.0000000 - -COPPER -S 3 - 1 8.1760000 -0.4210260 - 2 2.5680000 0.7385924 - 3 0.9587000 0.5525692 -S 4 - 1 8.1760000 0.1787665 - 2 2.5680000 -0.3592273 - 3 0.9587000 -0.4704825 - 4 0.1153000 1.0807407 -S 1 - 1 0.0396000 1.0000000 -P 3 - 1 25.6300000 -0.0489173 - 2 3.1660000 0.6272854 - 3 1.0230000 0.4716188 -P 1 - 1 0.0860000 1.0000000 -P 1 - 1 0.0240000 1.0000000 -D 4 - 1 41.3400000 0.0465424 - 2 11.4200000 0.2227824 - 3 3.8390000 0.4539059 - 4 1.2300000 0.5314769 -D 1 - 1 0.3102000 1.0000000 - -RUBIDIUM -S 3 - 1 1.4570000 -1.0617406 - 2 0.9400000 1.1722125 - 3 0.2706000 0.7437008 -S 4 - 1 1.4570000 0.5052174 - 2 0.9400000 -0.5718404 - 3 0.2706000 -0.6835308 - 4 0.0366000 1.1136477 -S 1 - 1 0.0155000 1.0000000 -P 3 - 1 3.3000000 -0.0729417 - 2 0.5985000 0.6321782 - 3 0.2067000 0.4707426 -P 2 - 1 0.1947000 -0.1250552 - 2 0.0318000 1.0438206 -P 1 - 1 0.0124000 1.0000000 - -STRONTIUM -S 5 - 1 1.6480000 -0.9597960 - 2 1.0030000 1.0959010 - 3 0.3106000 0.7262240 - 4 0.1099000 -0.0147290 - 5 0.0292000 0.0082990 -S 5 - 1 1.6480000 0.3193110 - 2 1.0030000 -0.3806250 - 3 0.3106000 -0.5262340 - 4 0.1099000 0.3650040 - 5 0.0292000 0.8976400 -P 5 - 1 3.5520000 -0.0882600 - 2 0.6975000 0.6632840 - 3 0.2480000 0.4371580 - 4 0.0570000 0.0111860 - 5 0.0222000 0.0011910 - -YTTRIUM -S 3 - 1 1.7510000 -1.1617905 - 2 1.1430000 1.2958877 - 3 0.3581000 0.7115125 -S 4 - 1 1.7510000 0.9683123 - 2 1.1430000 -1.1346367 - 3 0.3581000 -1.1914054 - 4 0.1058000 0.9281063 -S 1 - 1 0.0318000 1.0000000 -P 3 - 1 3.8840000 -0.0820601 - 2 0.7660000 0.6756413 - 3 0.2890000 0.4195482 -P 2 - 1 0.2896000 -0.1501080 - 2 0.0629000 1.0686926 -P 1 - 1 0.0223000 1.0000000 -D 3 - 1 1.5230000 0.1074843 - 2 0.5634000 0.4563954 - 3 0.1834000 0.6039855 -D 1 - 1 0.0569000 1.0000000 - -ZIRCONIUM -S 3 - 1 1.9760000 -0.9206745 - 2 1.1540000 1.0929033 - 3 0.3910000 0.6795621 -S 4 - 1 1.9760000 0.7506060 - 2 1.1540000 -0.9810826 - 3 0.3910000 -1.0225151 - 4 0.1001000 1.0860038 -S 1 - 1 0.0334000 1.0000000 -P 3 - 1 4.1920000 -0.0942554 - 2 0.8764000 0.6783675 - 3 0.3263000 0.4246618 -P 2 - 1 0.2972000 -0.1527401 - 2 0.0724000 1.0777185 -P 1 - 1 0.0243000 1.0000000 -D 3 - 1 2.2690000 0.0599741 - 2 0.7855000 0.4734158 - 3 0.2615000 0.6117178 -D 1 - 1 0.0802000 1.0000000 - -NIOBIUM -S 3 - 1 2.1820000 -0.8846144 - 2 1.2090000 1.1033775 - 3 0.4165000 0.6298776 -S 4 - 1 2.1820000 0.7790287 - 2 1.2090000 -1.0752788 - 3 0.4165000 -1.1506014 - 4 0.1454000 0.9969155 -S 1 - 1 0.0392000 1.0000000 -P 3 - 1 4.5190000 -0.0817303 - 2 0.9406000 0.6995115 - 3 0.3492000 0.3980996 -P 2 - 1 0.4106000 -0.1212176 - 2 0.0752000 1.0480477 -P 1 - 1 0.0247000 1.0000000 -D 3 - 1 3.4660000 0.0315983 - 2 0.9938000 0.4834306 - 3 0.3350000 0.6164893 -D 1 - 1 0.1024000 1.0000000 - -MOLYBDENUM -S 3 - 1 2.3610000 -0.9121760 - 2 1.3090000 1.1477453 - 3 0.4500000 0.6097109 -S 4 - 1 2.3610000 0.8139259 - 2 1.3090000 -1.1360084 - 3 0.4500000 -1.1611592 - 4 0.1681000 1.0064786 -S 1 - 1 0.0423000 1.0000000 -P 3 - 1 4.8950000 -0.0908258 - 2 1.0440000 0.7042899 - 3 0.3877000 0.3973179 -P 2 - 1 0.4995000 -0.1081945 - 2 0.0780000 1.0368093 -P 1 - 1 0.0247000 1.0000000 -D 3 - 1 2.9930000 0.0527063 - 2 1.0630000 0.5003907 - 3 0.3721000 0.5794024 -D 1 - 1 0.1178000 1.0000000 - -TECHNETIUM -S 3 - 1 2.3420000 -1.4911782 - 2 1.6340000 1.6749043 - 3 0.5094000 0.6573006 -S 4 - 1 2.3420000 1.3523997 - 2 1.6340000 -1.6216301 - 3 0.5094000 -1.1463770 - 4 0.1706000 0.9859190 -S 1 - 1 0.0435000 1.0000000 -P 3 - 1 5.2780000 -0.0995419 - 2 1.1560000 0.7081544 - 3 0.4302000 0.3973571 -P 2 - 1 0.4767000 -0.0973127 - 2 0.0895000 1.0404862 -P 1 - 1 0.0246000 1.0000000 -D 3 - 1 4.6320000 0.0268724 - 2 1.2790000 0.5073089 - 3 0.4425000 0.5911381 -D 1 - 1 0.1364000 1.0000000 - -RUTHENIUM -S 3 - 1 2.5650000 -1.0431056 - 2 1.5080000 1.3314786 - 3 0.5129000 0.5613065 -S 4 - 1 2.5650000 0.8770128 - 2 1.5080000 -1.2634660 - 3 0.5129000 -0.8384987 - 4 0.1362000 1.0637773 -S 1 - 1 0.0417000 1.0000000 -P 3 - 1 4.8590000 -0.0945755 - 2 1.2190000 0.7434798 - 3 0.4413000 0.3668144 -P 2 - 1 0.5725000 -0.0880864 - 2 0.0830000 1.0283970 -P 1 - 1 0.0250000 1.0000000 -D 3 - 1 4.1950000 0.0485729 - 2 1.3770000 0.5105223 - 3 0.4828000 0.5730028 -D 1 - 1 0.1501000 1.0000000 - -RHODIUM -S 3 - 1 2.6460000 -1.3554084 - 2 1.7510000 1.6112233 - 3 0.5713000 0.5893814 -S 4 - 1 2.6460000 1.1472137 - 2 1.7510000 -1.4943525 - 3 0.5713000 -0.8589704 - 4 0.1438000 1.0297241 -S 1 - 1 0.0428000 1.0000000 -P 3 - 1 5.4400000 -0.0987699 - 2 1.3290000 0.7433595 - 3 0.4845000 0.3668462 -P 2 - 1 0.6595000 -0.0838056 - 2 0.0869000 1.0244841 -P 1 - 1 0.0257000 1.0000000 -D 3 - 1 3.6690000 0.0760059 - 2 1.4230000 0.5158852 - 3 0.5091000 0.5436585 -D 1 - 1 0.1610000 1.0000000 - -PALLADIUM -S 3 - 1 2.7870000 -1.6102393 - 2 1.9650000 1.8489842 - 3 0.6243000 0.6037492 -S 4 - 1 2.7870000 1.3540775 - 2 1.9650000 -1.6780848 - 3 0.6243000 -0.8559381 - 4 0.1496000 1.0200299 -S 1 - 1 0.0436000 1.0000000 -P 3 - 1 5.9990000 -0.1034910 - 2 1.4430000 0.7456952 - 3 0.5264000 0.3656494 -P 2 - 1 0.7368000 0.0763285 - 2 0.0899000 0.9740065 -P 1 - 1 0.0262000 1.0000000 -D 3 - 1 6.0910000 0.0376146 - 2 1.7190000 0.5200479 - 3 0.6056000 0.5706071 -D 1 - 1 0.1883000 1.0000000 - -SILVER -S 3 - 1 2.9500000 -1.7910564 - 2 2.1490000 2.0244570 - 3 0.6684000 0.6072839 -S 4 - 1 2.9500000 1.0141125 - 2 2.1490000 -1.2413971 - 3 0.6684000 -1.2413971 - 4 0.0997000 1.1128375 -S 1 - 1 0.0347000 1.0000000 -P 3 - 1 6.5530000 -0.1079117 - 2 1.5650000 0.7403645 - 3 0.5748000 0.3721008 -P 2 - 1 0.9085000 -0.0418371 - 2 0.0833000 1.0087586 -P 1 - 1 0.0252000 1.0000000 -D 3 - 1 3.3910000 0.1396938 - 2 1.5990000 0.4744421 - 3 0.6282000 0.5156311 -D 1 - 1 0.2108000 1.0000000 - -CESIUM -S 3 - 1 0.8709000 -1.1604798 - 2 0.5393000 1.4198515 - 3 0.1724000 0.5872905 -S 4 - 1 0.8709000 0.8237727 - 2 0.5393000 -1.0709181 - 3 0.1724000 -0.9085122 - 4 0.0393000 1.0774049 -S 1 - 1 0.0151000 1.0000000 -P 3 - 1 1.4680000 -0.1321033 - 2 0.4134000 0.6572410 - 3 0.1536000 0.4756456 -P 2 - 1 0.1458000 -0.1680556 - 2 0.0279000 1.0665746 -P 1 - 1 0.0113000 1.0000000 - -BARIUM -S 3 - 1 0.8699000 -2.2549747 - 2 0.6676000 2.5145786 - 3 0.1982000 0.5775184 -S 4 - 1 0.8699000 2.0391383 - 2 0.6676000 -2.3717712 - 3 0.1982000 -1.2758006 - 4 0.0823000 1.1703346 -S 1 - 1 0.0231000 1.0000000 -P 3 - 1 1.6050000 -0.1626403 - 2 0.4790000 0.6971289 - 3 0.1818000 0.4505107 -P 2 - 1 0.1804000 -0.2642537 - 2 0.0476000 1.1347212 -P 1 - 1 0.0192000 1.0000000 - -LANTHANUM -S 3 - 1 0.9167000 -3.0240751 - 2 0.7427000 3.2971476 - 3 0.2237000 0.5513542 -S 4 - 1 0.9167000 2.6910243 - 2 0.7427000 -3.0474363 - 3 0.2237000 -1.1030211 - 4 0.0792000 1.1941863 -S 1 - 1 0.0239000 1.0000000 -P 3 - 1 1.5540000 -0.1817168 - 2 0.5622000 0.6632226 - 3 0.2239000 0.5029782 -P 2 - 1 0.2125000 -0.1968810 - 2 0.0483000 1.0907542 -P 1 - 1 0.0179000 1.0000000 -D 2 - 1 0.4524000 0.4468051 - 2 0.1602000 0.6543493 -D 1 - 1 0.0531000 1.0000000 - -HAFNIUM -S 3 - 1 1.9500000 -1.2260850 - 2 1.1830000 1.5695074 - 3 0.3897000 0.4933412 -S 4 - 1 1.9500000 1.0778382 - 2 1.1830000 -1.5010862 - 3 0.3897000 -1.1982175 - 4 0.1656000 1.2290296 -S 1 - 1 0.0424000 1.0000000 -P 3 - 1 1.9720000 -0.6323467 - 2 1.3540000 1.0465162 - 3 0.4134000 0.5801670 -P 2 - 1 0.3427000 -0.1739178 - 2 0.0804000 1.0841644 -P 1 - 1 0.0274000 1.0000000 -D 2 - 1 0.8226000 0.4490405 - 2 0.2585000 0.6723891 -D 1 - 1 0.0762000 1.0000000 - -TANTALUM -S 3 - 1 2.0440000 -1.3104779 - 2 1.2670000 1.6579925 - 3 0.4157000 0.4848337 -S 4 - 1 2.0440000 1.1897315 - 2 1.2670000 -1.6650462 - 3 0.4157000 -1.0563335 - 4 0.1671000 1.1840652 -S 1 - 1 0.0482000 1.0000000 -P 3 - 1 2.5650000 -0.2917238 - 2 1.2290000 0.7570649 - 3 0.4244000 0.5240081 -P 2 - 1 0.4360000 -0.1513014 - 2 0.0840000 1.0613123 -P 1 - 1 0.0280000 1.0000000 -D 2 - 1 0.8948000 0.4731072 - 2 0.2989000 0.6399200 -D 1 - 1 0.0935000 1.0000000 - -TUNGSTEN -S 3 - 1 2.1370000 -1.3916151 - 2 1.3470000 1.7510261 - 3 0.4366000 0.4694647 -S 4 - 1 2.1370000 1.2985088 - 2 1.3470000 -1.8102429 - 3 0.4366000 -1.0844531 - 4 0.1883000 1.2580618 -S 1 - 1 0.0518000 1.0000000 -P 3 - 1 3.0050000 -0.2405563 - 2 1.2280000 0.7364092 - 3 0.4415000 0.4881487 -P 2 - 1 0.4010000 -0.1497499 - 2 0.0900000 1.0707463 -P 1 - 1 0.0280000 1.0000000 -D 2 - 1 0.9519000 0.4985265 - 2 0.3270000 0.6111110 -D 1 - 1 0.1054000 1.0000000 - -RHENIUM -S 3 - 1 2.1850000 -1.6223730 - 2 1.4510000 1.9938647 - 3 0.4585000 0.4531166 -S 4 - 1 2.1850000 1.5459752 - 2 1.4510000 -2.0758927 - 3 0.4585000 -1.1922396 - 4 0.2314000 1.2272864 -S 1 - 1 0.0566000 1.0000000 -P 3 - 1 3.3580000 -0.2318667 - 2 1.2710000 0.7458683 - 3 0.4644000 0.4632686 -P 2 - 1 0.4960000 -0.1311370 - 2 0.0890000 1.0503671 -P 1 - 1 0.0280000 1.0000000 -D 2 - 1 1.1160000 0.4689888 - 2 0.4267000 0.6209591 -D 1 - 1 0.1378000 1.0000000 - -OSMIUM -S 3 - 1 2.2220000 -1.6538036 - 2 1.4960000 2.0670297 - 3 0.4774000 0.4232017 -S 4 - 1 2.2220000 1.6046968 - 2 1.4960000 -2.2120386 - 3 0.4774000 -1.1301209 - 4 0.2437000 1.2654553 -S 1 - 1 0.0583000 1.0000000 -P 3 - 1 2.5180000 -0.4177345 - 2 1.4600000 0.9434947 - 3 0.4923000 0.4672976 -P 2 - 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3 0.2365590 0.6477520 - -HELIUM -S 3 - 1 13.6267360 0.0802410 - 2 1.9993490 0.4091430 - 3 0.3829930 0.6572780 - -LITHIUM -S 3 - 1 35.0461500 0.0737600 - 2 5.2016900 0.3974710 - 3 1.0562400 0.6650920 -S 3 - 1 0.8512530 -0.0939700 - 2 0.0839510 0.5701000 - 3 0.0325540 0.4997500 - -BERYLLIUM -S 3 - 1 66.9535400 0.0702000 - 2 9.9392900 0.3919100 - 3 2.0571300 0.6699700 -S 3 - 1 2.3348560 -0.0828200 - 2 0.1969760 0.5575530 - 3 0.0674490 0.5160430 - -BORON -S 3 - 1 108.4370400 0.0686510 - 2 16.1205600 0.3899330 - 3 3.3734300 0.6713950 -S 3 - 1 4.4578540 -0.0824190 - 2 0.3693150 0.5590640 - 3 0.1225550 0.5167950 -P 3 - 1 3.2148920 0.1059000 - 2 0.6461360 0.4571800 - 3 0.1539160 0.6318610 - -CARBON -S 3 - 1 153.1722600 0.0707400 - 2 23.0730300 0.3953800 - 3 4.9232900 0.6633110 -S 3 - 1 6.6166120 -0.0813800 - 2 0.5258560 0.5748530 - 3 0.1699580 0.5024130 -P 3 - 1 4.9129200 0.1099310 - 2 0.9976160 0.4627130 - 3 0.2326850 0.6275140 - -NITROGEN -S 3 - 1 218.3644900 0.0678700 - 2 32.5988900 0.3902020 - 3 6.9173900 0.6700830 -S 3 - 1 8.9194260 -0.0808900 - 2 0.7061410 0.5672020 - 3 0.2250540 0.5110920 -P 3 - 1 6.5562720 0.1159190 - 2 1.3490790 0.4699580 - 3 0.3122090 0.6184480 - -OXYGEN -S 3 - 1 281.8665800 0.0690600 - 2 42.4160000 0.3931590 - 3 9.0956200 0.6656690 -S 3 - 1 11.7893260 -0.0808200 - 2 0.9128940 0.5820900 - 3 0.2866610 0.4971600 -P 3 - 1 8.2741400 0.1242710 - 2 1.7154630 0.4765940 - 3 0.3830130 0.6130440 - -FLUORINE -S 3 - 1 368.3711200 0.0670400 - 2 55.0610600 0.3892490 - 3 11.7476700 0.6707880 -S 3 - 1 15.3647080 -0.0805500 - 2 1.1675460 0.5877290 - 3 0.3631410 0.4919790 -P 3 - 1 10.7256670 0.1262700 - 2 2.2258170 0.4779480 - 3 0.4861050 0.6140080 - -NEON -S 3 - 1 456.9528500 0.0669100 - 2 68.3654300 0.3893490 - 3 14.6197600 0.6705180 -S 3 - 1 19.3271900 -0.0802500 - 2 1.4418200 0.5952980 - 3 0.4440800 0.4848680 -P 3 - 1 13.3525200 0.1288400 - 2 2.7794700 0.4804410 - 3 0.6009700 0.6116720 - -SODIUM -S 3 - 1 542.7605300 0.0684100 - 2 81.9594700 0.3920920 - 3 17.7237700 0.6660840 -S 3 - 1 23.2804200 -0.0838010 - 2 1.8683400 0.5827940 - 3 0.6232500 0.4924740 -S 3 - 1 0.6176110 -0.1157620 - 2 0.0652190 0.6958630 - 3 0.0253510 0.3810470 -P 3 - 1 17.8363600 0.1257100 - 2 3.7956900 0.4804610 - 3 0.8775100 0.6022810 - -MAGNESIUM -S 3 - 1 650.6433670 0.0680300 - 2 98.3707800 0.3907380 - 3 21.3224900 0.6672670 -S 3 - 1 27.9773800 -0.0867200 - 2 2.3265200 0.5856970 - 3 0.8180800 0.4864970 -S 3 - 1 1.0847510 -0.1276510 - 2 0.1183140 0.6507730 - 3 0.0431240 0.4362720 -P 3 - 1 23.2166200 0.1214600 - 2 5.0022200 0.4792910 - 3 1.2046500 0.5989420 - -ALUMINUM -S 3 - 1 777.4433400 0.0668870 - 2 117.2315300 0.3877680 - 3 25.3762970 0.6707030 -S 3 - 1 33.3562530 -0.0889560 - 2 2.8013150 0.6010610 - 3 1.0227330 0.4687860 -S 3 - 1 1.6852460 -0.1513890 - 2 0.2049690 0.6593860 - 3 0.0747900 0.4386930 -P 3 - 1 30.5695800 0.1123530 - 2 6.6447010 0.4674670 - 3 1.6543950 0.6097820 -P 3 - 1 0.0566130 0.3964700 - 2 0.3799200 0.2264330 - 3 0.1468810 0.5005860 - -SILICON -S 3 - 1 909.2348700 0.0664050 - 2 137.1245600 0.3862220 - 3 29.7148100 0.6722400 -S 3 - 1 39.1294230 -0.0909990 - 2 3.3359810 0.6116150 - 3 1.2512590 0.4568600 -S 3 - 1 2.1976490 -0.1687330 - 2 0.2759270 0.6754530 - 3 0.1004250 0.4294190 -P 3 - 1 37.8817610 0.1087530 - 2 8.3045980 0.4635150 - 3 2.1207920 0.6113340 -P 3 - 1 0.5457890 0.2389130 - 2 0.0760070 0.3454530 - 3 0.2082200 0.5422950 - -PHOSPHORUS -S 3 - 1 1053.2658000 0.0658650 - 2 158.7904400 0.3845780 - 3 34.4244070 0.6739630 -S 3 - 1 45.4503770 -0.0926550 - 2 3.8999260 0.6265130 - 3 1.4885070 0.4410390 -S 3 - 1 2.4694830 -0.1805490 - 2 0.3208720 0.6809520 - 3 0.1168320 0.4291420 -P 3 - 1 46.1000190 0.1053880 - 2 10.1650570 0.4597120 - 3 2.6447940 0.6137140 -P 3 - 1 0.6790590 0.2358850 - 2 0.2578260 0.5541600 - 3 0.0927830 0.3365300 - -SULFUR -S 3 - 1 1201.4584000 0.0657650 - 2 181.3921200 0.3839480 - 3 39.4047950 0.6743720 -S 3 - 1 52.1390300 -0.0942320 - 2 4.5287990 0.6354680 - 3 1.7549380 0.4315060 -S 3 - 1 2.9205260 0.1900420 - 2 0.3921870 -0.6855270 - 3 0.1426990 -0.4292720 -P 3 - 1 54.6440710 0.1036730 - 2 12.1229020 0.4581900 - 3 3.2065040 0.6134000 -P 3 - 1 0.8876150 0.2294360 - 2 0.1117430 0.3537000 - 3 0.3271000 0.5529600 - -CHLORINE -S 3 - 1 1362.0220000 0.0655440 - 2 205.8111000 0.3829870 - 3 44.7721670 0.6752100 -S 3 - 1 59.2257320 -0.0956200 - 2 5.2139020 0.6414260 - 3 2.0473460 0.4251530 -S 3 - 1 3.4471240 0.1964010 - 2 0.4737850 -0.6923600 - 3 0.1713210 -0.4261930 -P 3 - 1 64.0999580 0.1017890 - 2 14.2871390 0.4561070 - 3 3.8281350 0.6142820 -P 3 - 1 1.1039040 0.2359030 - 2 0.1332360 0.3466000 - 3 0.3991780 0.5580660 - -ARGON -S 3 - 1 1536.9325000 0.0651590 - 2 232.1776500 0.3818070 - 3 50.5216850 0.6764460 -S 3 - 1 66.9339490 -0.0967400 - 2 5.9185520 0.6527490 - 3 2.3393420 0.4135730 -S 3 - 1 4.0453070 0.2007360 - 2 0.5657010 -0.6962680 - 3 0.2040650 -0.4248430 -P 3 - 1 74.3529150 0.1000790 - 2 16.6313460 0.4542260 - 3 4.5039270 0.6152590 -P 3 - 1 1.3570910 0.2372760 - 2 0.4881130 0.5583600 - 3 0.1621260 0.3461650 - -POTASSIUM -S 3 - 1 1721.1755000 0.0648750 - 2 260.0163300 0.3808590 - 3 56.6245540 0.6773680 -S 3 - 1 75.0556000 -0.0978730 - 2 6.6911630 0.6595600 - 3 2.6671660 0.4065290 -S 3 - 1 4.6689370 -0.2129300 - 2 0.7000130 0.6892490 - 3 0.2753340 0.4339250 -S 3 - 1 0.3227470 -0.1529800 - 2 0.0481360 0.6817280 - 3 0.0207460 0.4144830 -P 3 - 1 85.7898460 0.0980350 - 2 19.2547940 0.4510410 - 3 5.2686240 0.6177080 -P 3 - 1 1.6831450 0.2386360 - 2 0.6258090 0.5710570 - 3 0.2238980 0.3165360 - -CALCIUM -S 3 - 1 1915.4348000 0.0646240 - 2 289.5332400 0.3798380 - 3 63.1063520 0.6783290 -S 3 - 1 83.6332800 -0.0988820 - 2 7.5118400 0.6660270 - 3 3.0145850 0.3999120 -S 3 - 1 5.3707540 -0.2235310 - 2 0.8383800 0.7028860 - 3 0.3462260 0.4235520 -S 3 - 1 0.5068340 -0.1793100 - 2 0.0733270 0.6728790 - 3 0.0294240 0.4356660 -P 3 - 1 97.9745920 0.0963160 - 2 22.0673840 0.4481080 - 3 6.0938760 0.6199210 -P 3 - 1 2.0178860 0.2450290 - 2 0.7666510 0.5843850 - 3 0.2843190 0.2876660 - - diff --git a/data/basis/mini_huzinaga b/data/basis/mini_huzinaga deleted file mode 100644 index e1037370..00000000 --- a/data/basis/mini_huzinaga +++ /dev/null @@ -1,337 +0,0 @@ -HYDROGEN -S 3 - 1 4.5018000 0.0704520 - 2 0.6814440 0.4078260 - 3 0.1513980 0.6477520 - -HELIUM -S 3 - 1 13.6267360 0.0802410 - 2 1.9993490 0.4091430 - 3 0.3829930 0.6572780 - -LITHIUM -S 3 - 1 35.0461500 0.0737600 - 2 5.2016900 0.3974710 - 3 1.0562400 0.6650920 -S 3 - 1 0.7151700 -0.0939700 - 2 0.0705300 0.5701000 - 3 0.0273500 0.4997500 - -BERYLLIUM -S 3 - 1 66.9535400 0.0702000 - 2 9.9392900 0.3919100 - 3 2.0571300 0.6699700 -S 3 - 1 1.9122100 -0.0828200 - 2 0.1613200 0.5575530 - 3 0.0552400 0.5160430 - -BORON -S 3 - 1 108.4370400 0.0686510 - 2 16.1205600 0.3899330 - 3 3.3734300 0.6713950 -S 3 - 1 3.5665000 -0.0824190 - 2 0.2954700 0.5590640 - 3 0.0980500 0.5167950 -P 3 - 1 2.5720720 0.1059000 - 2 0.5169400 0.4571800 - 3 0.1231400 0.6318610 - -CARBON -S 3 - 1 153.1722600 0.0707400 - 2 23.0730300 0.3953800 - 3 4.9232900 0.6633110 -S 3 - 1 5.7255700 -0.0813800 - 2 0.4550400 0.5748530 - 3 0.1470700 0.5024130 -P 3 - 1 4.2513100 0.1099310 - 2 0.8632700 0.4627130 - 3 0.2013500 0.6275140 - -NITROGEN -S 3 - 1 218.3644900 0.0678700 - 2 32.5988900 0.3902020 - 3 6.9173900 0.6700830 -S 3 - 1 8.3263800 -0.0808900 - 2 0.6591900 0.5672020 - 3 0.2100900 0.5110920 -P 3 - 1 6.1203500 0.1159190 - 2 1.2593800 0.4699580 - 3 0.2914500 0.6184480 - -OXYGEN -S 3 - 1 281.8665800 0.0690600 - 2 42.4160000 0.3931590 - 3 9.0956200 0.6656690 -S 3 - 1 11.4660300 -0.0808200 - 2 0.8878600 0.5820900 - 3 0.2788000 0.4971600 -P 3 - 1 8.0472400 0.1242710 - 2 1.6684200 0.4765940 - 3 0.3725100 0.6130440 - -FLUORINE -S 3 - 1 368.3711200 0.0670400 - 2 55.0610600 0.3892490 - 3 11.7476700 0.6707880 -S 3 - 1 15.1518400 -0.0805500 - 2 1.1513700 0.5877290 - 3 0.3581100 0.4919790 -P 3 - 1 10.5770700 0.1262700 - 2 2.1949800 0.4779480 - 3 0.4793700 0.6140080 - -NEON -S 3 - 1 456.9528500 0.0669100 - 2 68.3654300 0.3893490 - 3 14.6197600 0.6705180 -S 3 - 1 19.3271900 -0.0802500 - 2 1.4418200 0.5952980 - 3 0.4440800 0.4848680 -P 3 - 1 13.3525200 0.1288400 - 2 2.7794700 0.4804410 - 3 0.6009700 0.6116720 - -SODIUM -S 3 - 1 542.7605300 0.0684100 - 2 81.9594700 0.3920920 - 3 17.7237700 0.6660840 -S 3 - 1 23.2804200 -0.0838010 - 2 1.8683400 0.5827940 - 3 0.6232500 0.4924740 -S 3 - 1 0.5067300 -0.1157620 - 2 0.0535100 0.6958630 - 3 0.0208000 0.3810470 -P 3 - 1 17.8363600 0.1257100 - 2 3.7956900 0.4804610 - 3 0.8775100 0.6022810 - -MAGNESIUM -S 3 - 1 650.6433670 0.0680300 - 2 98.3707800 0.3907380 - 3 21.3224900 0.6672670 -S 3 - 1 27.9773800 -0.0867200 - 2 2.3265200 0.5856970 - 3 0.8180800 0.4864970 -S 3 - 1 0.9113400 -0.1276510 - 2 0.0994000 0.6507730 - 3 0.0362300 0.4362720 -P 3 - 1 23.2166200 0.1214600 - 2 5.0022200 0.4792910 - 3 1.2046500 0.5989420 - -ALUMINUM -S 3 - 1 777.4433400 0.0668870 - 2 117.2315300 0.3877680 - 3 25.3762970 0.6707030 -S 3 - 1 33.3562530 -0.0889560 - 2 2.8013150 0.6010610 - 3 1.0227330 0.4687860 -S 3 - 1 1.3291880 -0.1513890 - 2 0.1616630 0.6593860 - 3 0.0589890 0.4386930 -P 3 - 1 30.5695800 0.1123530 - 2 6.6447010 0.4674670 - 3 1.6543950 0.6097820 -P 3 - 1 0.0446520 0.3964700 - 2 0.2996510 0.2264330 - 3 0.1158480 0.5005860 - -SILICON -S 3 - 1 909.2348700 0.0664050 - 2 137.1245600 0.3862220 - 3 29.7148100 0.6722400 -S 3 - 1 39.1294230 -0.0909990 - 2 3.3359810 0.6116150 - 3 1.2512590 0.4568600 -S 3 - 1 1.8031010 -0.1687330 - 2 0.2263890 0.6754530 - 3 0.0823950 0.4294190 -P 3 - 1 37.8817610 0.1087530 - 2 8.3045980 0.4635150 - 3 2.1207920 0.6113340 -P 3 - 1 0.4478020 0.2389130 - 2 0.0623620 0.3454530 - 3 0.1708380 0.5422950 - -PHOSPHORUS -S 3 - 1 1053.2658000 0.0658650 - 2 158.7904400 0.3845780 - 3 34.4244070 0.6739630 -S 3 - 1 45.4503770 -0.0926550 - 2 3.8999260 0.6265130 - 3 1.4885070 0.4410390 -S 3 - 1 2.3008410 -0.1805490 - 2 0.2989590 0.6809520 - 3 0.1088540 0.4291420 -P 3 - 1 46.1000190 0.1053880 - 2 10.1650570 0.4597120 - 3 2.6447940 0.6137140 -P 3 - 1 0.6326860 0.2358850 - 2 0.2402190 0.5541600 - 3 0.0864470 0.3365300 - -SULFUR -S 3 - 1 1201.4584000 0.0657650 - 2 181.3921200 0.3839480 - 3 39.4047950 0.6743720 -S 3 - 1 52.1390300 -0.0942320 - 2 4.5287990 0.6354680 - 3 1.7549380 0.4315060 -S 3 - 1 2.8404370 0.1900420 - 2 0.3814330 -0.6855270 - 3 0.1387860 -0.4292720 -P 3 - 1 54.6440710 0.1036730 - 2 12.1229020 0.4581900 - 3 3.2065040 0.6134000 -P 3 - 1 0.8632740 0.2294360 - 2 0.1086790 0.3537000 - 3 0.3181300 0.5529600 - -CHLORINE -S 3 - 1 1362.0220000 0.0655440 - 2 205.8111000 0.3829187 - 3 44.7721670 0.6752100 -S 3 - 1 59.2257320 -0.0956200 - 2 5.2139020 0.6414260 - 3 2.0473460 0.4251530 -S 3 - 1 3.4197120 0.1964010 - 2 0.4700170 -0.6923600 - 3 0.1699580 -0.4261930 -P 3 - 1 64.0999580 0.1017890 - 2 14.2871390 0.4561070 - 3 3.8281350 0.6142820 -P 3 - 1 1.0951260 0.2359030 - 2 0.1321760 0.3466000 - 3 0.3960040 0.5580660 - -ARGON -S 3 - 1 1536.9325000 0.0651590 - 2 232.1776500 0.3818070 - 3 50.5216850 0.6764460 -S 3 - 1 66.9339490 -0.0967400 - 2 5.9185520 0.6527490 - 3 2.3393420 0.4135730 -S 3 - 1 4.0453070 0.2007360 - 2 0.5657010 -0.6962680 - 3 0.2040650 -0.4248430 -P 3 - 1 74.3529150 0.1000790 - 2 16.6313460 0.4542260 - 3 4.5039270 0.6152590 -P 3 - 1 1.3570910 0.2372760 - 2 0.4881130 0.5583600 - 3 0.1621260 0.3461650 - -POTASSIUM -S 3 - 1 1721.1755000 0.0648750 - 2 260.0163300 0.3808590 - 3 56.6245540 0.6773680 -S 3 - 1 75.0556000 -0.0978730 - 2 6.6911630 0.6595600 - 3 2.6671660 0.4065290 -S 3 - 1 4.6689370 -0.2129300 - 2 0.7000130 0.6892490 - 3 0.2753340 0.4339250 -S 3 - 1 0.2523120 -0.1529800 - 2 0.0376310 0.6817280 - 3 0.0162180 0.4144830 -P 3 - 1 85.7898460 0.0980350 - 2 19.2547940 0.4510410 - 3 5.2686240 0.6177080 -P 3 - 1 1.6831450 0.2386360 - 2 0.6258090 0.5710570 - 3 0.2238980 0.3165360 - -CALCIUM -S 3 - 1 1915.4348000 0.0646240 - 2 289.5332400 0.3798380 - 3 63.1063520 0.6783290 -S 3 - 1 83.6332800 -0.0988820 - 2 7.5118400 0.6660270 - 3 3.0145850 0.3999120 -S 3 - 1 5.3707540 -0.2235310 - 2 0.8383800 0.7028860 - 3 0.3462260 0.4235520 -S 3 - 1 0.4297410 -0.1793100 - 2 0.0621730 0.6728790 - 3 0.0249480 0.4356660 -P 3 - 1 97.9745920 0.0963160 - 2 22.0673840 0.4481080 - 3 6.0938760 0.6199210 -P 3 - 1 2.0178860 0.2450290 - 2 0.7666510 0.5843850 - 3 0.2843190 0.2876660 - - diff --git a/data/basis/pv6z b/data/basis/pv6z deleted file mode 100644 index adac9fb5..00000000 --- a/data/basis/pv6z +++ /dev/null @@ -1,297 +0,0 @@ -HYDROGEN -S 5 - 1 1776.7755600 0.0000440 - 2 254.0177120 0.0003720 - 3 54.6980390 0.0020940 - 4 15.0183440 0.0088630 - 5 4.91507800 0.0305400 -S 1 - 1 1.79492400 1.0000000 -S 1 - 1 0.71071600 1.0000000 -S 1 - 1 0.30480200 1.0000000 -S 1 - 1 0.13804600 1.0000000 -S 1 - 1 0.06215700 1.0000000 -P 1 - 1 4.3950000 1.0000000 -P 1 - 1 1.9950000 1.0000000 -P 1 - 1 0.9060000 1.0000000 -P 1 - 1 0.4110000 1.0000000 -P 1 - 1 0.1866000 1.0000000 -D 1 - 1 4.9740000 1.0000000 -D 1 - 1 2.2150000 1.0000000 -D 1 - 1 0.9860000 1.0000000 -D 1 - 1 0.4390000 1.0000000 -F 1 - 1 3.6650000 1.0000000 -F 1 - 1 1.6190000 1.0000000 -F 1 - 1 0.7150000 1.0000000 -G 1 - 1 3.4480000 1.0000000 -G 1 - 1 1.3120000 1.0000000 -H 1 - 1 2.7580000 1.0000000 - -CARBON -S 11 - 1 312229.0000000 0.0000060 - 2 46749.6900000 0.0000440 - 3 10638.5500000 0.0002320 - 4 3013.2870000 0.0009790 - 5 983.0464000 0.0035500 - 6 354.8877000 0.0114390 - 7 138.4034000 0.0330020 - 8 57.3618400 0.0839960 - 9 24.9283800 0.1806840 - 10 11.2296400 0.3049890 - 11 5.2015490 0.3412880 -S 11 - 1 312229.0000000 0.0000010 - 2 46749.6900000 0.0000090 - 3 10638.5500000 0.0000490 - 4 3013.2870000 0.0002090 - 5 983.0464000 0.0007600 - 6 354.8877000 0.0024540 - 7 138.4034000 0.0072020 - 8 57.3618400 0.0187950 - 9 24.9283800 0.0432490 - 10 11.2296400 0.0826210 - 11 5.2015490 0.1285180 -S 1 - 1 2.4265640 1.0000000 -S 1 - 1 0.9673440 1.0000000 -S 1 - 1 0.4455990 1.0000000 -S 1 - 1 0.1971220 1.0000000 -S 1 - 1 0.0863470 1.0000000 -P 6 - 1 478.6415000 0.0000620 - 2 113.4184000 0.0005370 - 3 36.8162300 0.0029260 - 4 13.9649200 0.0115030 - 5 5.7807870 0.0357210 - 6 2.5435940 0.0931200 -P 1 - 1 1.1737790 1.0000000 -P 1 - 1 0.5536750 1.0000000 -P 1 - 1 0.2621730 1.0000000 -P 1 - 1 0.1236170 1.0000000 -P 1 - 1 0.0566710 1.0000000 -D 1 - 1 5.5584000 1.0000000 -D 1 - 1 2.3160000 1.0000000 -D 1 - 1 0.9650000 1.0000000 -D 1 - 1 0.4020830 1.0000000 -D 1 - 1 0.1675350 1.0000000 -F 1 - 1 2.8629090 1.0000000 -F 1 - 1 1.1928790 1.0000000 -F 1 - 1 0.4970330 1.0000000 -F 1 - 1 0.2070970 1.0000000 -G 1 - 1 3.1260000 1.0000000 -G 1 - 1 1.3400000 1.0000000 -G 1 - 1 0.5583330 1.0000000 -H 1 - 1 1.9055100 1.0000000 -H 1 - 1 0.7939620 1.0000000 -I 1 - 1 1.5090000 1.0000000 - -NITROGEN -S 11 - 1 432381.1000000 0.0000060 - 2 64743.4200000 0.0000430 - 3 14733.7000000 0.0002290 - 4 4173.2540000 0.0009650 - 5 1361.4770000 0.0035000 - 6 491.5049000 0.0112840 - 7 191.6857000 0.0325990 - 8 79.4549900 0.0832300 - 9 34.5496800 0.1799300 - 10 15.5867300 0.3049550 - 11 7.2354440 0.3411590 -S 11 - 1 432381.1000000 0.0000010 - 2 64743.4200000 0.0000100 - 3 14733.7000000 0.0000500 - 4 4173.2540000 0.0002130 - 5 1361.4770000 0.0007750 - 6 491.5049000 0.0025040 - 7 191.6857000 0.0073620 - 8 79.4549900 0.0192860 - 9 34.5496800 0.0446990 - 10 15.5867300 0.0860480 - 11 7.2354440 0.1332490 -S 1 - 1 3.3837390 1.0000000 -S 1 - 1 1.3697280 1.0000000 -S 1 - 1 0.6250890 1.0000000 -S 1 - 1 0.2748190 1.0000000 -S 1 - 1 0.1192090 1.0000000 -P 6 - 1 673.5556000 0.0000640 - 2 159.5845000 0.0005620 - 3 51.8017000 0.0030850 - 4 19.6734300 0.0122980 - 5 8.1753450 0.0386250 - 6 3.6161310 0.0998150 -P 1 - 1 1.6734140 1.0000000 -P 1 - 1 0.7892460 1.0000000 -P 1 - 1 0.3723390 1.0000000 -P 1 - 1 0.1740380 1.0000000 -P 1 - 1 0.0786810 1.0000000 -D 1 - 1 7.6780800 1.0000000 -D 1 - 1 3.1992000 1.0000000 -D 1 - 1 1.3330000 1.0000000 -D 1 - 1 0.5554170 1.0000000 -D 1 - 1 0.2314240 1.0000000 -F 1 - 1 4.0080730 1.0000000 -F 1 - 1 1.6700300 1.0000000 -F 1 - 1 0.6958460 1.0000000 -F 1 - 1 0.2899360 1.0000000 -G 1 - 1 4.0632000 1.0000000 -G 1 - 1 1.6930000 1.0000000 -G 1 - 1 0.7054170 1.0000000 -H 1 - 1 2.7792530 1.0000000 -H 1 - 1 1.1580220 1.0000000 -I 1 - 1 2.2220000 1.0000000 - -OXYGEN -S 11 - 1 570979.8000000 0.0000060 - 2 85496.9000000 0.0000430 - 3 19456.6500000 0.0002270 - 4 5511.0300000 0.0009570 - 5 1797.9190000 0.0034720 - 6 649.0677000 0.0111960 - 7 253.1386000 0.0323750 - 8 104.9379000 0.0828350 - 9 45.6503600 0.1796680 - 10 20.6176200 0.3052010 - 11 9.5867590 0.3408890 -S 11 - 1 570979.8000000 -0.0000010 - 2 85496.9000000 -0.0000100 - 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3 2084.3177000 0.0006100 - 4 586.9895000 0.0017730 - 5 142.9406000 0.0053920 - 6 39.6722000 -0.1949650 - 7 28.0878000 0.5617880 - 8 13.0569000 -0.9994500 - 9 3.3514000 0.9711050 - 10 1.7247000 0.4189160 - 11 0.6427000 0.0229720 - 12 0.2828000 0.0008400 - 13 0.0519000 -0.0002930 - 14 0.0217000 -0.0006350 -S 14 - 1 67945.5900000 -0.0000080 - 2 9404.4083000 -0.0000720 - 3 2084.3177000 -0.0003180 - 4 586.9895000 -0.0010970 - 5 142.9406000 -0.0022560 - 6 39.6722000 0.0783410 - 7 28.0878000 -0.2437290 - 8 13.0569000 0.4929050 - 9 3.3514000 -0.7059870 - 10 1.7247000 -0.4516420 - 11 0.6427000 0.7829710 - 12 0.2828000 0.5141780 - 13 0.0519000 0.1273200 - 14 0.0217000 0.0525750 -S 14 - 1 67945.5900000 0.0000040 - 2 9404.4083000 0.0000330 - 3 2084.3177000 0.0001430 - 4 586.9895000 0.0005060 - 5 142.9406000 0.0009870 - 6 39.6722000 -0.0342250 - 7 28.0878000 0.1076980 - 8 13.0569000 -0.2212240 - 9 3.3514000 0.3289120 - 10 1.7247000 0.2341530 - 11 0.6427000 -0.4865970 - 12 0.2828000 -0.4587730 - 13 0.0519000 0.7874050 - 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9 2.5449000 7.2318590 - 10 1.1810000 -6.8957140 - 11 0.5552000 4.6628570 - 12 0.2395000 -2.0302480 - 13 0.0800000 0.5135700 -D 10 - 1 350.9612000 0.0002820 - 2 105.9621000 0.0022220 - 3 38.4704000 0.0110160 - 4 15.4826000 -0.0318040 - 5 7.4260000 0.2239940 - 6 3.9996000 0.4368740 - 7 2.0642000 0.3613390 - 8 0.9898000 0.1186050 - 9 0.3370000 0.0070800 - 10 0.1051000 -0.0003700 -D 10 - 1 350.9612000 -0.0000940 - 2 105.9621000 -0.0006930 - 3 38.4704000 -0.0035860 - 4 15.4826000 0.0103210 - 5 7.4260000 -0.0853640 - 6 3.9996000 -0.1221060 - 7 2.0642000 -0.1368840 - 8 0.9898000 0.2244710 - 9 0.3370000 0.5828830 - 10 0.1051000 0.4345940 -D 10 - 1 350.9612000 0.0002150 - 2 105.9621000 0.0004910 - 3 38.4704000 0.0079780 - 4 15.4826000 -0.0291080 - 5 7.4260000 0.1698310 - 6 3.9996000 0.0894460 - 7 2.0642000 0.4751550 - 8 0.9898000 -0.9792750 - 9 0.3370000 -0.2069340 - 10 0.1051000 0.8175380 -D 10 - 1 350.9612000 -0.0000220 - 2 105.9621000 0.0029940 - 3 38.4704000 0.0005130 - 4 15.4826000 0.0056230 - 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6 20.0127000 0.0147250 - 7 14.2233000 -0.2916770 - 8 5.1620000 0.4816700 - 9 2.6424000 0.5782740 - 10 1.2172000 0.1303590 - 11 0.5691000 0.0020490 - 12 0.2444000 0.0039610 - 13 0.0800000 -0.0002400 -P 13 - 1 4008.9171000 -0.0000110 - 2 1250.0432000 -0.0000460 - 3 457.0766000 -0.0002800 - 4 151.2780000 -0.0012130 - 5 28.1906000 -0.0338250 - 6 20.0127000 0.0299230 - 7 14.2233000 0.0979470 - 8 5.1620000 -0.2656980 - 9 2.6424000 -0.3469060 - 10 1.2172000 0.1280300 - 11 0.5691000 0.6317760 - 12 0.2444000 0.4030120 - 13 0.0800000 0.0324430 -P 13 - 1 4008.9171000 0.0000120 - 2 1250.0432000 0.0000300 - 3 457.0766000 0.0002860 - 4 151.2780000 0.0009570 - 5 28.1906000 0.0371160 - 6 20.0127000 -0.0508680 - 7 14.2233000 -0.0623970 - 8 5.1620000 0.2342090 - 9 2.6424000 0.3806480 - 10 1.2172000 -0.4648550 - 11 0.5691000 -0.6250990 - 12 0.2444000 0.3971750 - 13 0.0800000 0.7902780 -P 13 - 1 4008.9171000 0.0000190 - 2 1250.0432000 0.0000500 - 3 457.0766000 0.0004650 - 4 151.2780000 0.0015730 - 5 28.1906000 0.0634280 - 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4 9.3855000 0.2401280 - 5 4.2790000 0.3476520 - 6 1.8883000 0.3530270 - 7 0.7748000 0.2450120 - 8 0.2776000 0.0986780 -F 8 - 1 127.1863000 -0.0030740 - 2 45.9396000 -0.0303970 - 3 20.6234000 -0.1140960 - 4 9.3855000 -0.2300290 - 5 4.2790000 -0.2882600 - 6 1.8883000 -0.0168050 - 7 0.7748000 0.5217250 - 8 0.2776000 0.4823630 -F 8 - 1 127.1863000 0.0040690 - 2 45.9396000 0.0331510 - 3 20.6234000 0.1453970 - 4 9.3855000 0.2314250 - 5 4.2790000 0.2819400 - 6 1.8883000 -0.5330720 - 7 0.7748000 -0.4803010 - 8 0.2776000 0.8983030 -F 8 - 1 127.1863000 0.0050310 - 2 45.9396000 0.0617220 - 3 20.6234000 0.2003120 - 4 9.3855000 0.4425590 - 5 4.2790000 -0.1254730 - 6 1.8883000 -1.0947370 - 7 0.7748000 1.3588920 - 8 0.2776000 -0.7226010 -G 6 - 1 20.6234000 0.0164050 - 2 9.3855000 0.0675510 - 3 4.2790000 0.1454720 - 4 1.8883000 0.3532230 - 5 0.7748000 0.3778270 - 6 0.2776000 0.0693500 -G 6 - 1 20.6234000 0.0685550 - 2 9.3855000 0.1980510 - 3 4.2790000 0.4961710 - 4 1.8883000 0.2616370 - 5 0.7748000 -0.6528440 - 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1 0.025004800 1.0000000 -S 4 - 1 2.4890000 0.0828200 - 2 1.0130000 -0.8032000 - 3 0.4072000 0.9830730 - 4 0.1646000 0.5530510 -P 4 - 1 2.4890000 0.0047270 - 2 1.0130000 -0.2311800 - 3 0.4072000 0.5413540 - 4 0.1646000 0.6477450 -S 1 - 1 0.0650000 1.0000000 -P 1 - 1 0.0650000 1.0000000 -D 2 - 1 1.198945500 1.00000000 - 2 0.344111900 0.65817900 -D 2 - 1 0.119848800 1.00000000 - 2 0.047685800 0.74112900 - - diff --git a/data/basis/sto-2g b/data/basis/sto-2g deleted file mode 100644 index fb09b74b..00000000 --- a/data/basis/sto-2g +++ /dev/null @@ -1,313 +0,0 @@ -HYDROGEN -S 2 - 1 1.309756377 0.430128498 - 2 0.233135974 0.678913531 - -HELIUM -S 2 - 1 2.4328790 0.4301280 - 2 0.4330510 0.6789140 - -LITHIUM -S 2 - 1 6.1638450 0.4301280 - 2 1.0971610 0.6789140 -S 2 - 1 0.2459160 0.0494720 - 2 0.0623710 0.9637820 -P 2 - 1 0.2459160 0.5115410 - 2 0.0623710 0.6128200 - -BERYLLIUM -S 2 - 1 11.5356690 0.4301280 - 2 2.0533430 0.6789140 -S 2 - 1 0.5081630 0.0494720 - 2 0.1288840 0.9637820 -P 2 - 1 0.5081630 0.5115410 - 2 0.1288840 0.6128200 - -BORON -S 2 - 1 18.6568730 0.4301280 - 2 3.3209140 0.6789140 -S 2 - 1 0.8645500 0.0494720 - 2 0.2192730 0.9637820 -P 2 - 1 0.8645500 0.5115410 - 2 0.2192730 0.6128200 - -CARBON -S 2 - 1 27.38503303 0.430128498 - 2 4.874522052 0.678913531 -S 2 - 1 1.1367482 0.0494718 - 2 0.2883094 0.9637824 -P 2 - 1 1.1367482 0.5115407 - 2 0.2883094 0.6128199 - -NITROGEN -S 2 - 1 37.8964750 0.4301280 - 2 6.7455540 0.6789140 -S 2 - 1 1.4610890 0.0494720 - 2 0.3705710 0.9637820 -P 2 - 1 1.4610890 0.5115410 - 2 0.3705710 0.6128200 - -OXYGEN -S 2 - 1 49.9809710 0.4301280 - 2 8.8965880 0.6789140 -S 2 - 1 1.9452370 0.0494720 - 2 0.4933630 0.9637820 -P 2 - 1 1.9452370 0.5115410 - 2 0.4933630 0.6128200 - -FLUORINE -S 2 - 1 63.7352020 0.4301280 - 2 11.3448340 0.6789140 -S 2 - 1 2.4985480 0.0494720 - 2 0.6336980 0.9637820 -P 2 - 1 2.4985480 0.5115410 - 2 0.6336980 0.6128200 - -NEON -S 2 - 1 79.1591680 0.4301280 - 2 14.0902920 0.6789140 -S 2 - 1 3.1870760 0.0494720 - 2 0.8083270 0.9637820 -P 2 - 1 3.1870760 0.5115410 - 2 0.8083270 0.6128200 - -SODIUM -S 2 - 1 95.8910160 0.4301280 - 2 17.0685520 0.6789140 -S 2 - 1 4.6533520 0.0494720 - 2 1.1802130 0.9637820 -P 2 - 1 4.6533520 0.5115410 - 2 1.1802130 0.6128200 -S 2 - 1 0.2840050 -0.2983990 - 2 0.0974390 1.2279830 -P 2 - 1 0.2840050 0.3480470 - 2 0.0974390 0.7222520 - -MAGNESIUM -S 2 - 1 114.4231830 0.4301280 - 2 20.3672690 0.6789140 -S 2 - 1 5.8443550 0.0494720 - 2 1.4822830 0.9637820 -P 2 - 1 5.8443550 0.5115410 - 2 1.4822830 0.6128200 -S 2 - 1 0.3178150 -0.2983990 - 2 0.1090390 1.2279830 -P 2 - 1 0.3178150 0.3480470 - 2 0.1090390 0.7222520 - -ALUMINUM -S 2 - 1 134.3774610 0.4301280 - 2 23.9191200 0.6789140 -S 2 - 1 7.3043300 0.0494720 - 2 1.8525710 0.9637820 -P 2 - 1 7.3043300 0.5115410 - 2 1.8525710 0.6128200 -S 2 - 1 0.3747870 -0.2983990 - 2 0.1285860 1.2279830 -P 2 - 1 0.3747870 0.3480470 - 2 0.1285860 0.7222520 - -SILICON -S 2 - 1 155.9346910 0.4301280 - 2 27.7562960 0.6789140 -S 2 - 1 8.9639960 0.0494720 - 2 2.2735060 0.9637820 -P 2 - 1 8.9639960 0.5115410 - 2 2.2735060 0.6128200 -S 2 - 1 0.4660350 -0.2983990 - 2 0.1598920 1.2279830 -P 2 - 1 0.4660350 0.3480470 - 2 0.1598920 0.7222520 - -PHOSPHORUS -S 2 - 1 179.0948740 0.4301280 - 2 31.8787970 0.6789140 -S 2 - 1 10.8341890 0.0494720 - 2 2.7478370 0.9637820 -P 2 - 1 10.8341890 0.5115410 - 2 2.7478370 0.6128200 -S 2 - 1 0.5872910 -0.2983990 - 2 0.2014940 1.2279830 -P 2 - 1 0.5872910 0.3480470 - 2 0.2014940 0.7222520 - -SULFUR -S 2 - 1 203.8580090 0.4301280 - 2 36.2866230 0.6789140 -S 2 - 1 12.8814430 0.0494720 - 2 3.2670740 0.9637820 -P 2 - 1 12.8814430 0.5115410 - 2 3.2670740 0.6128200 -S 2 - 1 0.7225530 -0.2983990 - 2 0.2479010 1.2279830 -P 2 - 1 0.7225530 0.3480470 - 2 0.2479010 0.7222520 - -CHLORINE -S 2 - 1 229.9441040 0.4301280 - 2 40.9299350 0.6789140 -S 2 - 1 15.0576100 0.0494720 - 2 3.8190080 0.9637820 -P 2 - 1 15.0576100 0.5115410 - 2 3.8190080 0.6128200 -S 2 - 1 0.8883460 -0.2983990 - 2 0.3047830 1.2279830 -P 2 - 1 0.8883460 0.3480470 - 2 0.3047830 0.7222520 - -ARGON -S 2 - 1 257.8966190 0.4301280 - 2 45.9054680 0.6789140 -S 2 - 1 17.4552940 0.0494720 - 2 4.4271240 0.9637820 -P 2 - 1 17.4552940 0.5115410 - 2 4.4271240 0.6128200 -S 2 - 1 1.0530930 -0.2983990 - 2 0.3613060 1.2279830 -P 2 - 1 1.0530930 0.3480470 - 2 0.3613060 0.7222520 - -POTASSIUM -S 2 - 1 295.0121465 0.4301284983 - 2 52.51201337 0.6789135305 -S 2 - 1 20.2525924 0.0494718 - 2 5.1365922 0.9637824 -P 2 - 1 20.2525924 0.5115407 - 2 5.1365922 0.6128199 -S 2 - 1 1.4669665 -0.2983986 - 2 0.5033015 1.2279829 -P 2 - 1 1.4669665 0.3480472 - 2 0.5033015 0.7222523 -S 2 - 1 0.2540481 -0.6615603 - 2 0.1022398 1.5107541 -P 2 - 1 0.2540481 0.1309891 - 2 0.1022398 0.8946431 - -CALCIUM -S 2 - 1 326.5671727 0.4301284983 - 2 58.12879211 0.6789135305 -S 2 - 1 23.0191510 0.0494718 - 2 5.8382645 0.9637824 -P 2 - 1 23.0191510 0.5115407 - 2 5.8382645 0.6128199 -S 2 - 1 1.7574695 -0.2983986 - 2 0.6029702 1.2279829 -P 2 - 1 1.7574695 0.3480472 - 2 0.6029702 0.7222523 -S 2 - 1 0.2297850 -0.6615603 - 2 0.0924753 1.5107541 -P 2 - 1 0.2297850 0.1309891 - 2 0.0924753 0.8946431 - -STRONTIUM -S 2 - 1 1185.7623300 0.4301284983 - 2 211.0650970 0.6789135305 -S 2 - 1 101.8394821 0.0494718 - 2 25.8291818 0.9637824 -P 2 - 1 101.8394821 0.5115407 - 2 25.8291818 0.6128199 -S 2 - 1 12.5441116 -0.3121717 - 2 3.8797320 1.2253984 -P 2 - 1 12.5441116 0.2940025 - 2 3.8797320 0.7800416 -S 2 - 1 1.2405610 -0.6615603 - 2 0.4992547 1.5107541 -P 2 - 1 1.2405610 0.1309891 - 2 0.4992547 0.8946431 -S 2 - 1 0.2632281 -1.0936898 - 2 0.1273435 1.8813747 -P 2 - 1 0.2632281 -0.1047404 - 2 0.1273435 1.0876268 -D 2 - 1 12.54411156 0.6006042500 - 2 3.879731996 0.5292040571 - - diff --git a/data/basis/sto-3g b/data/basis/sto-3g deleted file mode 100644 index b3be198f..00000000 --- a/data/basis/sto-3g +++ /dev/null @@ -1,1679 +0,0 @@ -HYDROGEN -S 3 - 1 3.42525091 0.15432897 - 2 0.62391373 0.53532814 - 3 0.16885540 0.44463454 - -HELIUM -S 3 - 1 6.36242139 0.15432897 - 2 1.15892300 0.53532814 - 3 0.31364979 0.44463454 - -LITHIUM -S 3 - 1 16.1195750 0.15432897 - 2 2.9362007 0.53532814 - 3 0.7946505 0.44463454 -S 3 - 1 0.6362897 -0.0999672 - 2 0.1478601 0.3995128 - 3 0.0480887 0.7001155 -P 3 - 1 0.6362897 0.1559163 - 2 0.1478601 0.6076837 - 3 0.0480887 0.3919574 - -BERYLLIUM -S 3 - 1 30.1678710 0.15432897 - 2 5.4951153 0.53532814 - 3 1.4871927 0.44463454 -S 3 - 1 1.3148331 -0.0999672 - 2 0.3055389 0.3995128 - 3 0.0993707 0.7001155 -P 3 - 1 1.3148331 0.1559163 - 2 0.3055389 0.6076837 - 3 0.0993707 0.3919574 - -BORON -S 3 - 1 48.7911130 0.15432897 - 2 8.8873622 0.53532814 - 3 2.4052670 0.44463454 -S 3 - 1 2.2369561 -0.0999672 - 2 0.5198205 0.3995128 - 3 0.1690618 0.7001155 -P 3 - 1 2.2369561 0.1559163 - 2 0.5198205 0.6076837 - 3 0.1690618 0.3919574 - -CARBON -S 3 - 1 71.6168370 0.15432897 - 2 13.0450960 0.53532814 - 3 3.5305122 0.44463454 -S 3 - 1 2.9412494 -0.0999672 - 2 0.6834831 0.3995128 - 3 0.2222899 0.7001155 -P 3 - 1 2.9412494 0.1559163 - 2 0.6834831 0.6076837 - 3 0.2222899 0.3919574 - -NITROGEN -S 3 - 1 99.1061690 0.15432897 - 2 18.0523120 0.53532814 - 3 4.8856602 0.44463454 -S 3 - 1 3.7804559 -0.0999672 - 2 0.8784966 0.3995128 - 3 0.2857144 0.7001155 -P 3 - 1 3.7804559 0.1559163 - 2 0.8784966 0.6076837 - 3 0.2857144 0.3919574 - -OXYGEN -S 3 - 1 130.7093200 0.15432897 - 2 23.8088610 0.53532814 - 3 6.4436083 0.44463454 -S 3 - 1 5.0331513 -0.0999672 - 2 1.1695961 0.3995128 - 3 0.3803890 0.7001155 -P 3 - 1 5.0331513 0.1559163 - 2 1.1695961 0.6076837 - 3 0.3803890 0.3919574 - -FLUORINE -S 3 - 1 166.6791300 0.15432897 - 2 30.3608120 0.53532814 - 3 8.2168207 0.44463454 -S 3 - 1 6.4648032 -0.0999672 - 2 1.5022812 0.3995128 - 3 0.4885885 0.7001155 -P 3 - 1 6.4648032 0.1559163 - 2 1.5022812 0.6076837 - 3 0.4885885 0.3919574 - -NEON -S 3 - 1 207.0156100 0.15432897 - 2 37.7081510 0.53532814 - 3 10.2052970 0.44463454 -S 3 - 1 8.2463151 -0.0999672 - 2 1.9162662 0.3995128 - 3 0.6232293 0.7001155 -P 3 - 1 8.2463151 0.1559163 - 2 1.9162662 0.6076837 - 3 0.6232293 0.3919574 - -SODIUM -S 3 - 1 250.7724300 0.1543289673 - 2 45.6785110 0.5353281423 - 3 12.3623880 0.4446345422 -S 3 - 1 12.0401930 -0.0999672 - 2 2.7978819 0.3995128 - 3 0.9099580 0.7001155 -P 3 - 1 12.0401930 0.1559163 - 2 2.7978819 0.6076837 - 3 0.9099580 0.3919574 -S 3 - 1 1.4787406 -0.2196204 - 2 0.4125649 0.2255954 - 3 0.1614751 0.9003984 -P 3 - 1 1.4787406 0.0105876 - 2 0.4125649 0.5951670 - 3 0.1614751 0.4620010 - -MAGNESIUM -S 3 - 1 299.2374000 0.1543289673 - 2 54.5064700 0.5353281423 - 3 14.7515800 0.4446345422 -S 3 - 1 15.1218200 -0.0999672 - 2 3.5139870 0.3995128 - 3 1.1428570 0.7001155 -P 3 - 1 15.1218200 0.1559163 - 2 3.5139870 0.6076837 - 3 1.1428570 0.3919574 -S 3 - 1 1.3954480 -0.2196204 - 2 0.3893260 0.2255954 - 3 0.1523800 0.9003984 -P 3 - 1 1.3954480 0.0105876 - 2 0.3893260 0.5951670 - 3 0.1523800 0.4620010 - -ALUMINUM -S 3 - 1 351.4214767 0.1543289673 - 2 64.01186067 0.5353281423 - 3 17.32410761 0.4446345422 -S 3 - 1 18.8993962 -0.0999672 - 2 4.3918132 0.3995128 - 3 1.4283540 0.7001155 -P 3 - 1 18.8993962 0.1559163 - 2 4.3918132 0.6076837 - 3 1.4283540 0.3919574 -S 3 - 1 1.3954483 -0.2196204 - 2 0.3893265 0.2255954 - 3 0.1523798 0.9003984 -P 3 - 1 1.3954483 0.0105876 - 2 0.3893265 0.5951670 - 3 0.1523798 0.4620010 - -SILICON -S 3 - 1 407.7975514 0.1543289673 - 2 74.28083305 0.5353281423 - 3 20.10329229 0.4446345422 -S 3 - 1 23.1936561 -0.0999672 - 2 5.3897069 0.3995128 - 3 1.7529000 0.7001155 -P 3 - 1 23.1936561 0.1559163 - 2 5.3897069 0.6076837 - 3 1.7529000 0.3919574 -S 3 - 1 1.4787406 -0.2196204 - 2 0.4125649 0.2255954 - 3 0.1614751 0.9003984 -P 3 - 1 1.4787406 0.0105876 - 2 0.4125649 0.5951670 - 3 0.1614751 0.4620010 - -PHOSPHORUS -S 3 - 1 468.3656378 0.1543289673 - 2 85.31338559 0.5353281423 - 3 23.08913156 0.4446345422 -S 3 - 1 28.0326396 -0.0999672 - 2 6.5141826 0.3995128 - 3 2.1186144 0.7001155 -P 3 - 1 28.0326396 0.1559163 - 2 6.5141826 0.6076837 - 3 2.1186144 0.3919574 -S 3 - 1 1.7431032 -0.2196204 - 2 0.4863214 0.2255954 - 3 0.1903429 0.9003984 -P 3 - 1 1.7431032 0.0105876 - 2 0.4863214 0.5951670 - 3 0.1903429 0.4620010 - -SULFUR -S 3 - 1 533.1257359 0.1543289673 - 2 97.10951830 0.5353281423 - 3 26.28162542 0.4446345422 -S 3 - 1 33.3297517 -0.0999672 - 2 7.7451175 0.3995128 - 3 2.5189526 0.7001155 -P 3 - 1 33.3297517 0.1559163 - 2 7.7451175 0.6076837 - 3 2.5189526 0.3919574 -S 3 - 1 2.0291943 -0.2196204 - 2 0.5661401 0.2255954 - 3 0.2215834 0.9003984 -P 3 - 1 2.0291943 0.0105876 - 2 0.5661401 0.5951670 - 3 0.2215834 0.4620010 - -CHLORINE -S 3 - 1 601.3456136 0.1543289673 - 2 109.5358542 0.5353281423 - 3 29.64467686 0.4446345422 -S 3 - 1 38.9604189 -0.0999672 - 2 9.0535635 0.3995128 - 3 2.9444998 0.7001155 -P 3 - 1 38.9604189 0.1559163 - 2 9.0535635 0.6076837 - 3 2.9444998 0.3919574 -S 3 - 1 2.1293865 -0.2196204 - 2 0.5940934 0.2255954 - 3 0.2325241 0.9003984 -P 3 - 1 2.1293865 0.0105876 - 2 0.5940934 0.5951670 - 3 0.2325241 0.4620010 - -ARGON -S 3 - 1 674.4465184 0.1543289673 - 2 122.8512753 0.5353281423 - 3 33.24834945 0.4446345422 -S 3 - 1 45.1642439 -0.0999672 - 2 10.4951990 0.3995128 - 3 3.4133644 0.7001155 -P 3 - 1 45.1642439 0.1559163 - 2 10.4951990 0.6076837 - 3 3.4133644 0.3919574 -S 3 - 1 2.6213665 -0.2196204 - 2 0.7313546 0.2255954 - 3 0.2862472 0.9003984 -P 3 - 1 2.6213665 0.0105876 - 2 0.7313546 0.5951670 - 3 0.2862472 0.4620010 - -POTASSIUM -S 3 - 1 771.5103681 0.1543289673 - 2 140.5315766 0.5353281423 - 3 38.03332899 0.4446345422 -S 3 - 1 52.4020398 -0.0999672 - 2 12.1771071 0.3995128 - 3 3.9603732 0.7001155 -P 3 - 1 52.4020398 0.1559163 - 2 12.1771071 0.6076837 - 3 3.9603732 0.3919574 -S 3 - 1 3.6515840 -0.2196204 - 2 1.0187827 0.2255954 - 3 0.3987446 0.9003984 -P 3 - 1 3.6515840 0.0105876 - 2 1.0187827 0.5951670 - 3 0.3987446 0.4620010 -S 3 - 1 0.5039823 -0.3088441 - 2 0.1860011 0.0196064 - 3 0.0821401 1.1310344 -P 3 - 1 0.5039823 -0.1215469 - 2 0.1860011 0.5715228 - 3 0.0821401 0.5498949 - -CALCIUM -S 3 - 1 854.0324951 0.1543289673 - 2 155.5630851 0.5353281423 - 3 42.10144179 0.4446345422 -S 3 - 1 59.5602994 -0.0999672 - 2 13.8405327 0.3995128 - 3 4.5013708 0.7001155 -P 3 - 1 59.5602994 0.1559163 - 2 13.8405327 0.6076837 - 3 4.5013708 0.3919574 -S 3 - 1 4.3747063 -0.2196204 - 2 1.2205319 0.2255954 - 3 0.4777079 0.9003984 -P 3 - 1 4.3747063 0.0105876 - 2 1.2205319 0.5951670 - 3 0.4777079 0.4620010 -S 3 - 1 0.4558490 -0.3088441 - 2 0.1682369 0.0196064 - 3 0.0742952 1.1310344 -P 3 - 1 0.4558490 -0.1215469 - 2 0.1682369 0.5715228 - 3 0.0742952 0.5498949 - -SCANDIUM -S 3 - 1 941.6624250 0.1543289673 - 2 171.5249862 0.5353281423 - 3 46.42135516 0.4446345422 -S 3 - 1 67.1766877 -0.0999672 - 2 15.6104175 0.3995128 - 3 5.0769923 0.7001155 -P 3 - 1 67.1766877 0.1559163 - 2 15.6104175 0.6076837 - 3 5.0769923 0.3919574 -S 3 - 1 4.6981592 -0.2277635 - 2 1.4330883 0.2175436 - 3 0.5529300 0.9166770 -P 3 - 1 4.6981592 0.0049515 - 2 1.4330883 0.5777665 - 3 0.5529300 0.4846460 -S 3 - 1 0.6309328 -0.3088441 - 2 0.2328539 0.0196064 - 3 0.1028307 1.1310344 -P 3 - 1 0.6309328 -0.1215469 - 2 0.2328539 0.5715228 - 3 0.1028307 0.5498949 -D 3 - 1 0.5517000679 0.2197679508 - 2 0.1682861055 0.6555473627 - 3 0.0649300112 0.2865732590 - -TITANIUM -S 3 - 1 1033.5712450 0.1543289673 - 2 188.2662926 0.5353281423 - 3 50.95220601 0.4446345422 -S 3 - 1 75.2512046 -0.0999672 - 2 17.4867616 0.3995128 - 3 5.6872376 0.7001155 -P 3 - 1 75.2512046 0.1559163 - 2 17.4867616 0.6076837 - 3 5.6872376 0.3919574 -S 3 - 1 5.3955355 -0.2277635 - 2 1.6458103 0.2175436 - 3 0.6350048 0.9166770 -P 3 - 1 5.3955355 0.0049515 - 2 1.6458103 0.5777665 - 3 0.6350048 0.4846460 -S 3 - 1 0.7122640 -0.3088441 - 2 0.2628702 0.0196064 - 3 0.1160863 1.1310344 -P 3 - 1 0.7122640 -0.1215469 - 2 0.2628702 0.5715228 - 3 0.1160863 0.5498949 -D 3 - 1 1.645981194 0.2197679508 - 2 0.502076728 0.6555473627 - 3 0.193716810 0.2865732590 - -VANADIUM -S 3 - 1 1130.7625170 0.1543289673 - 2 205.9698041 0.5353281423 - 3 55.74346711 0.4446345422 -S 3 - 1 83.7838501 -0.0999672 - 2 19.4695649 0.3995128 - 3 6.3321068 0.7001155 -P 3 - 1 83.7838501 0.1559163 - 2 19.4695649 0.6076837 - 3 6.3321068 0.3919574 -S 3 - 1 6.1411513 -0.2277635 - 2 1.8732469 0.2175436 - 3 0.7227569 0.9166770 -P 3 - 1 6.1411513 0.0049515 - 2 1.8732469 0.5777665 - 3 0.7227569 0.4846460 -S 3 - 1 0.7122640 -0.3088441 - 2 0.2628702 0.0196064 - 3 0.1160863 1.1310344 -P 3 - 1 0.7122640 -0.1215469 - 2 0.2628702 0.5715228 - 3 0.1160863 0.5498949 -D 3 - 1 2.964817927 0.2197679508 - 2 0.9043639676 0.6555473627 - 3 0.3489317337 0.2865732590 - -CHROMIUM -S 3 - 1 1232.3204500 0.1543289673 - 2 224.4687082 0.5353281423 - 3 60.74999251 0.4446345422 -S 3 - 1 92.7746242 -0.0999672 - 2 21.5588275 0.3995128 - 3 7.0115998 0.7001155 -P 3 - 1 92.7746242 0.1559163 - 2 21.5588275 0.6076837 - 3 7.0115998 0.3919574 -S 3 - 1 6.8994881 -0.2277635 - 2 2.1045638 0.2175436 - 3 0.8120061 0.9166770 -P 3 - 1 6.8994881 0.0049515 - 2 2.1045638 0.5777665 - 3 0.8120061 0.4846460 -S 3 - 1 0.7547781 -0.3088441 - 2 0.2785606 0.0196064 - 3 0.1230153 1.1310344 -P 3 - 1 0.7547781 -0.1215469 - 2 0.2785606 0.5715228 - 3 0.1230153 0.5498949 -D 3 - 1 4.241479241 0.2197679508 - 2 1.293786360 0.6555473627 - 3 0.4991829993 0.2865732590 - -MANGANESE -S 3 - 1 1337.1532660 0.1543289673 - 2 243.5641365 0.5353281423 - 3 65.91796062 0.4446345422 -S 3 - 1 102.0220021 -0.0999672 - 2 23.7077192 0.3995128 - 3 7.7104861 0.7001155 -P 3 - 1 102.0220021 0.1559163 - 2 23.7077192 0.6076837 - 3 7.7104861 0.3919574 -S 3 - 1 7.7019609 -0.2277635 - 2 2.3493436 0.2175436 - 3 0.9064498 0.9166770 -P 3 - 1 7.7019609 0.0049515 - 2 2.3493436 0.5777665 - 3 0.9064498 0.4846460 -S 3 - 1 0.6709823 -0.3088441 - 2 0.2476347 0.0196064 - 3 0.1093581 1.1310344 -P 3 - 1 0.6709823 -0.1215469 - 2 0.2476347 0.5715228 - 3 0.1093581 0.5498949 -D 3 - 1 5.426950461 0.2197679508 - 2 1.655392868 0.6555473627 - 3 0.638702032 0.2865732590 - -IRON -S 3 - 1 1447.4004110 0.1543289673 - 2 263.6457916 0.5353281423 - 3 71.35284019 0.4446345422 -S 3 - 1 111.9194891 -0.0999672 - 2 26.0076824 0.3995128 - 3 8.4585055 0.7001155 -P 3 - 1 111.9194891 0.1559163 - 2 26.0076824 0.6076837 - 3 8.4585055 0.3919574 -S 3 - 1 8.5485698 -0.2277635 - 2 2.6075863 0.2175436 - 3 1.0060878 0.9166770 -P 3 - 1 8.5485698 0.0049515 - 2 2.6075863 0.5777665 - 3 1.0060878 0.4846460 -S 3 - 1 0.5921157 -0.3088441 - 2 0.2185279 0.0196064 - 3 0.0965042 1.1310344 -P 3 - 1 0.5921157 -0.1215469 - 2 0.2185279 0.5715228 - 3 0.0965042 0.5498949 -D 3 - 1 6.411803475 0.2197679508 - 2 1.955804428 0.6555473627 - 3 0.754610151 0.2865732590 - -COBALT -S 3 - 1 1557.2987040 0.1543289673 - 2 283.6639029 0.5353281423 - 3 76.77052234 0.4446345422 -S 3 - 1 121.8344741 -0.0999672 - 2 28.3117116 0.3995128 - 3 9.2078473 0.7001155 -P 3 - 1 121.8344741 0.1559163 - 2 28.3117116 0.6076837 - 3 9.2078473 0.3919574 -S 3 - 1 9.4808517 -0.2277635 - 2 2.8919620 0.2175436 - 3 1.1158088 0.9166770 -P 3 - 1 9.4808517 0.0049515 - 2 2.8919620 0.5777665 - 3 1.1158088 0.4846460 -S 3 - 1 0.5921157 -0.3088441 - 2 0.2185279 0.0196064 - 3 0.0965042 1.1310344 -P 3 - 1 0.5921157 -0.1215469 - 2 0.2185279 0.5715228 - 3 0.0965042 0.5498949 -D 3 - 1 7.664527389 0.2197679508 - 2 2.337925151 0.6555473627 - 3 0.902044205 0.2865732590 - -NICKEL -S 3 - 1 1679.7710280 0.1543289673 - 2 305.9723896 0.5353281423 - 3 82.80806943 0.4446345422 -S 3 - 1 132.8588899 -0.0999672 - 2 30.8735488 0.3995128 - 3 10.0410363 0.7001155 -P 3 - 1 132.8588899 0.1559163 - 2 30.8735488 0.6076837 - 3 10.0410363 0.3919574 -S 3 - 1 10.3307434 -0.2277635 - 2 3.1512060 0.2175436 - 3 1.2158332 0.9166770 -P 3 - 1 10.3307434 0.0049515 - 2 3.1512060 0.5777665 - 3 1.2158332 0.4846460 -S 3 - 1 0.6309328 -0.3088441 - 2 0.2328539 0.0196064 - 3 0.1028307 1.1310344 -P 3 - 1 0.6309328 -0.1215469 - 2 0.2328539 0.5715228 - 3 0.1028307 0.5498949 -D 3 - 1 8.627722755 0.2197679508 - 2 2.631730438 0.6555473627 - 3 1.015403419 0.2865732590 - -COPPER -S 3 - 1 1801.8067300 0.1543289673 - 2 328.2013450 0.5353281423 - 3 88.82409228 0.4446345422 -S 3 - 1 144.1212184 -0.0999672 - 2 33.4906717 0.3995128 - 3 10.8922059 0.7001155 -P 3 - 1 144.1212184 0.1559163 - 2 33.4906717 0.6076837 - 3 10.8922059 0.3919574 -S 3 - 1 11.3077540 -0.2277635 - 2 3.4492254 0.2175436 - 3 1.3308184 0.9166770 -P 3 - 1 11.3077540 0.0049515 - 2 3.4492254 0.5777665 - 3 1.3308184 0.4846460 -S 3 - 1 0.6309328 -0.3088441 - 2 0.2328539 0.0196064 - 3 0.1028307 1.1310344 -P 3 - 1 0.6309328 -0.1215469 - 2 0.2328539 0.5715228 - 3 0.1028307 0.5498949 -D 3 - 1 9.647911930 0.2197679508 - 2 2.942920654 0.6555473627 - 3 1.135470278 0.2865732590 - -ZINC -S 3 - 1 1929.4323010 0.1543289673 - 2 351.4485021 0.5353281423 - 3 95.11568021 0.4446345422 -S 3 - 1 155.8416755 -0.0999672 - 2 36.2142539 0.3995128 - 3 11.7779993 0.7001155 -P 3 - 1 155.8416755 0.1559163 - 2 36.2142539 0.6076837 - 3 11.7779993 0.3919574 -S 3 - 1 12.2815274 -0.2277635 - 2 3.7462573 0.2175436 - 3 1.4454225 0.9166770 -P 3 - 1 12.2815274 0.0049515 - 2 3.7462573 0.5777665 - 3 1.4454225 0.4846460 -S 3 - 1 0.8897139 -0.3088441 - 2 0.3283604 0.0196064 - 3 0.1450074 1.1310344 -P 3 - 1 0.8897139 -0.1215469 - 2 0.3283604 0.5715228 - 3 0.1450074 0.5498949 -D 3 - 1 10.94737077 0.2197679508 - 2 3.339297018 0.6555473627 - 3 1.288404602 0.2865732590 - -GALLIUM -S 3 - 1 2061.4245320 0.1543289673 - 2 375.4910517 0.5353281423 - 3 101.6225324 0.4446345422 -S 3 - 1 167.7618680 -0.0999672 - 2 38.9842503 0.3995128 - 3 12.6788881 0.7001155 -P 3 - 1 167.7618680 0.1559163 - 2 38.9842503 0.6076837 - 3 12.6788881 0.3919574 -S 3 - 1 12.6150552 -0.2277635 - 2 3.8479939 0.2175436 - 3 1.4846757 0.9166770 -P 3 - 1 12.6150552 0.0049515 - 2 3.8479939 0.5777665 - 3 1.4846757 0.4846460 -S 3 - 1 0.7985244 -0.3088441 - 2 0.2947057 0.0196064 - 3 0.1301452 1.1310344 -P 3 - 1 0.7985244 -0.1215469 - 2 0.2947057 0.5715228 - 3 0.1301452 0.5498949 -D 3 - 1 12.61505520 0.2197679508 - 2 3.847993927 0.6555473627 - 3 1.484675684 0.2865732590 - -GERMANIUM -S 3 - 1 2196.3842290 0.1543289673 - 2 400.0741292 0.5353281423 - 3 108.2756726 0.4446345422 -S 3 - 1 180.3890380 -0.0999672 - 2 41.9185330 0.3995128 - 3 13.6332079 0.7001155 -P 3 - 1 180.3890380 0.1559163 - 2 41.9185330 0.6076837 - 3 13.6332079 0.3919574 -S 3 - 1 14.1966562 -0.2277635 - 2 4.3304326 0.2175436 - 3 1.6708155 0.9166770 -P 3 - 1 14.1966562 0.0049515 - 2 4.3304326 0.5777665 - 3 1.6708155 0.4846460 -S 3 - 1 0.9858326 -0.3088441 - 2 0.3638342 0.0196064 - 3 0.1606730 1.1310344 -P 3 - 1 0.9858326 -0.1215469 - 2 0.3638342 0.5715228 - 3 0.1606730 0.5498949 -D 3 - 1 14.19665619 0.2197679508 - 2 4.330432640 0.6555473627 - 3 1.670815538 0.2865732590 - -ARSENIC -S 3 - 1 2337.0656730 0.1543289673 - 2 425.6994298 0.5353281423 - 3 115.2108790 0.4446345422 -S 3 - 1 193.1970535 -0.0999672 - 2 44.8948404 0.3995128 - 3 14.6011955 0.7001155 -P 3 - 1 193.1970535 0.1559163 - 2 44.8948404 0.6076837 - 3 14.6011955 0.3919574 -S 3 - 1 15.8716358 -0.2277635 - 2 4.8413548 0.2175436 - 3 1.8679452 0.9166770 -P 3 - 1 15.8716358 0.0049515 - 2 4.8413548 0.5777665 - 3 1.8679452 0.4846460 -S 3 - 1 1.1076815 -0.3088441 - 2 0.4088041 0.0196064 - 3 0.1805322 1.1310344 -P 3 - 1 1.1076815 -0.1215469 - 2 0.4088041 0.5715228 - 3 0.1805322 0.5498949 -D 3 - 1 15.87163584 0.2197679508 - 2 4.841354819 0.6555473627 - 3 1.867945198 0.2865732590 - -SELENIUM -S 3 - 1 2480.6268140 0.1543289673 - 2 451.8492708 0.5353281423 - 3 122.2880464 0.4446345422 -S 3 - 1 206.1578780 -0.0999672 - 2 47.9066573 0.3995128 - 3 15.5807318 0.7001155 -P 3 - 1 206.1578780 0.1559163 - 2 47.9066573 0.6076837 - 3 15.5807318 0.3919574 -S 3 - 1 17.6399941 -0.2277635 - 2 5.3807605 0.2175436 - 3 2.0760647 0.9166770 -P 3 - 1 17.6399941 0.0049515 - 2 5.3807605 0.5777665 - 3 2.0760647 0.4846460 -S 3 - 1 1.2146443 -0.3088441 - 2 0.4482801 0.0196064 - 3 0.1979652 1.1310344 -P 3 - 1 1.2146443 -0.1215469 - 2 0.4482801 0.5715228 - 3 0.1979652 0.5498949 -D 3 - 1 17.63999414 0.2197679508 - 2 5.380760465 0.6555473627 - 3 2.076064666 0.2865732590 - -BROMINE -S 3 - 1 2629.9974710 0.1543289673 - 2 479.0573224 0.5353281423 - 3 129.6516070 0.4446345422 -S 3 - 1 219.8350255 -0.0999672 - 2 51.0849322 0.3995128 - 3 16.6144055 0.7001155 -P 3 - 1 219.8350255 0.1559163 - 2 51.0849322 0.6076837 - 3 16.6144055 0.3919574 -S 3 - 1 19.5017311 -0.2277635 - 2 5.9486496 0.2175436 - 3 2.2951739 0.9166770 -P 3 - 1 19.5017311 0.0049515 - 2 5.9486496 0.5777665 - 3 2.2951739 0.4846460 -S 3 - 1 1.3960375 -0.3088441 - 2 0.5152256 0.0196064 - 3 0.2275291 1.1310344 -P 3 - 1 1.3960375 -0.1215469 - 2 0.5152256 0.5715228 - 3 0.2275291 0.5498949 -D 3 - 1 19.50173109 0.2197679508 - 2 5.948649577 0.6555473627 - 3 2.295173940 0.2865732590 - -KRYPTON -S 3 - 1 2782.1600550 0.1543289673 - 2 506.7739270 0.5353281423 - 3 137.1528019 0.4446345422 -S 3 - 1 233.9514118 -0.0999672 - 2 54.3652768 0.3995128 - 3 17.6812753 0.7001155 -P 3 - 1 233.9514118 0.1559163 - 2 54.3652768 0.6076837 - 3 17.6812753 0.3919574 -S 3 - 1 21.4568467 -0.2277635 - 2 6.5450222 0.2175436 - 3 2.5252730 0.9166770 -P 3 - 1 21.4568467 0.0049515 - 2 6.5450222 0.5777665 - 3 2.5252730 0.4846460 -S 3 - 1 1.5900493 -0.3088441 - 2 0.5868282 0.0196064 - 3 0.2591495 1.1310344 -P 3 - 1 1.5900493 -0.1215469 - 2 0.5868282 0.5715228 - 3 0.2591495 0.5498949 -D 3 - 1 21.45684671 0.2197679508 - 2 6.545022156 0.6555473627 - 3 2.525273021 0.2865732590 - -RUBIDIUM -S 3 - 1 2938.6015290 0.1543289673 - 2 535.2699370 0.5353281423 - 3 144.8649340 0.4446345422 -S 3 - 1 248.5070370 -0.0999672 - 2 57.7476910 0.3995128 - 3 18.7813410 0.7001155 -P 3 - 1 248.5070370 0.1559163 - 2 57.7476910 0.6076837 - 3 18.7813410 0.3919574 -S 3 - 1 23.5053410 -0.2277635 - 2 7.1698782 0.2175436 - 3 2.7663619 0.9166770 -P 3 - 1 23.5053410 0.0049515 - 2 7.1698782 0.5777665 - 3 2.7663619 0.4846460 -S 3 - 1 2.2477968 -0.3088441 - 2 0.8295784 0.0196064 - 3 0.3663506 1.1310344 -P 3 - 1 2.2477968 -0.1215469 - 2 0.8295784 0.5715228 - 3 0.3663506 0.5498949 -S 3 - 1 0.4869940 -0.3842643 - 2 0.2622162 -0.1972567 - 3 0.1158255 1.3754955 -P 3 - 1 0.4869940 -0.3481692 - 2 0.2622162 0.6290324 - 3 0.1158255 0.6662833 -D 3 - 1 23.50534097 0.2197679508 - 2 7.169878201 0.6555473627 - 3 2.766361909 0.2865732590 - -STRONTIUM -S 3 - 1 3100.9839510 0.1543289673 - 2 564.8480978 0.5353281423 - 3 152.8699389 0.4446345422 -S 3 - 1 263.5019007 -0.0999672 - 2 61.2321749 0.3995128 - 3 19.9146037 0.7001155 -P 3 - 1 263.5019007 0.1559163 - 2 61.2321749 0.6076837 - 3 19.9146037 0.3919574 -S 3 - 1 25.5788669 -0.2277635 - 2 7.8023697 0.2175436 - 3 3.0103968 0.9166770 -P 3 - 1 25.5788669 0.0049515 - 2 7.8023697 0.5777665 - 3 3.0103968 0.4846460 -S 3 - 1 2.4610324 -0.3088441 - 2 0.9082757 0.0196064 - 3 0.4011041 1.1310344 -P 3 - 1 2.4610324 -0.1215469 - 2 0.9082757 0.5715228 - 3 0.4011041 0.5498949 -S 3 - 1 0.4370805 -0.3842643 - 2 0.2353408 -0.1972567 - 3 0.1039542 1.3754955 -P 3 - 1 0.4370805 -0.3481692 - 2 0.2353408 0.6290324 - 3 0.1039542 0.6662833 -D 3 - 1 25.57886692 0.2197679508 - 2 7.802369707 0.6555473627 - 3 3.010396794 0.2865732590 - -YTTRIUM -S 3 - 1 3266.0268690 0.1543289673 - 2 594.9108710 0.5353281423 - 3 161.0060990 0.4446345422 -S 3 - 1 277.9377240 -0.0999672 - 2 64.5867500 0.3995128 - 3 21.0056160 0.7001155 -P 3 - 1 277.9377240 0.1559163 - 2 64.5867500 0.6076837 - 3 21.0056160 0.3919574 -S 3 - 1 30.6713260 -0.2277635 - 2 8.5572220 0.2175436 - 3 3.3492390 0.9166770 -P 3 - 1 30.6713260 0.0049515 - 2 8.5572220 0.5777665 - 3 3.3492390 0.4846460 -S 3 - 1 2.6676880 -0.3306101 - 2 0.9845440 0.0576110 - 3 0.4347850 1.1557875 -P 3 - 1 2.6676880 -0.1283928 - 2 0.9845440 0.5852048 - 3 0.4347850 0.5439442 -S 3 - 1 0.2074240 -0.3842643 - 2 0.1116850 -0.1972567 - 3 0.0493330 1.3754955 -P 3 - 1 0.2074240 -0.3481692 - 2 0.1116850 0.6290324 - 3 0.0493330 0.6662833 -D 3 - 1 5.6600430 0.2197679508 - 2 1.7747150 0.6555473627 - 3 0.6912950 0.2865732590 -D 3 - 1 2.1282120 0.1250662138 - 2 0.9625940 0.6686785577 - 3 0.4728610 0.3052468245 - -ZIRCONIUM -S 3 - 1 3435.3486770 0.1543289673 - 2 625.7530498 0.5353281423 - 3 169.3531958 0.4446345422 -S 3 - 1 293.7830292 -0.0999672 - 2 68.2688580 0.3995128 - 3 22.2031514 0.7001155 -P 3 - 1 293.7830292 0.1559163 - 2 68.2688580 0.6076837 - 3 22.2031514 0.3919574 -S 3 - 1 30.7329310 -0.2277635 - 2 9.3745235 0.2175436 - 3 3.6169826 0.9166770 -P 3 - 1 30.7329310 0.0049515 - 2 9.3745235 0.5777665 - 3 3.6169826 0.4846460 -S 3 - 1 2.8276078 -0.3306101 - 2 1.1010558 0.0576110 - 3 0.4846875 1.1557875 -P 3 - 1 2.8276078 -0.1283928 - 2 1.1010558 0.5852048 - 3 0.4846875 0.5439442 -S 3 - 1 0.8878302 -0.3842643 - 2 0.3457165 -0.1972567 - 3 0.1521852 1.3754955 -P 3 - 1 0.8878302 -0.3481692 - 2 0.3457165 0.6290324 - 3 0.1521852 0.6662833 -D 3 - 1 30.73293103 0.2197679508 - 2 9.374523538 0.6555473627 - 3 3.616982618 0.2865732590 -D 3 - 1 0.4869939919 0.1250662138 - 2 0.2622161565 0.6686785577 - 3 0.1158254875 0.3052468245 - -NIOBIUM -S 3 - 1 3610.7428640 0.1543289673 - 2 657.7013201 0.5353281423 - 3 177.9996445 0.4446345422 -S 3 - 1 310.0675728 -0.0999672 - 2 72.0530357 0.3995128 - 3 23.4338835 0.7001155 -P 3 - 1 310.0675728 0.1559163 - 2 72.0530357 0.6076837 - 3 23.4338835 0.3919574 -S 3 - 1 33.0199786 -0.2277635 - 2 10.0721459 0.2175436 - 3 3.8861470 0.9166770 -P 3 - 1 33.0199786 0.0049515 - 2 10.0721459 0.5777665 - 3 3.8861470 0.4846460 -S 3 - 1 3.1447984 -0.3306101 - 2 1.2245682 0.0576110 - 3 0.5390579 1.1557875 -P 3 - 1 3.1447984 -0.1283928 - 2 1.2245682 0.5852048 - 3 0.5390579 0.5439442 -S 3 - 1 0.4869940 -0.3842643 - 2 0.2622162 -0.1972567 - 3 0.1158255 1.3754955 -P 3 - 1 0.4869940 -0.3481692 - 2 0.2622162 0.6290324 - 3 0.1158255 0.6662833 -D 3 - 1 33.01997858 0.2197679508 - 2 10.07214594 0.6555473627 - 3 3.886147028 0.2865732590 -D 3 - 1 1.344878866 0.1250662138 - 2 0.5236888594 0.6686785577 - 3 0.2305291251 0.3052468245 - -MOLYBDENUM -S 3 - 1 3788.6661150 0.1543289673 - 2 690.1102623 0.5353281423 - 3 186.7707691 0.4446345422 -S 3 - 1 326.4309567 -0.0999672 - 2 75.8555342 0.3995128 - 3 24.6705740 0.7001155 -P 3 - 1 326.4309567 0.1559163 - 2 75.8555342 0.6076837 - 3 24.6705740 0.3919574 -S 3 - 1 35.4694813 -0.2277635 - 2 10.8193223 0.2175436 - 3 4.1744309 0.9166770 -P 3 - 1 35.4694813 0.0049515 - 2 10.8193223 0.5777665 - 3 4.1744309 0.4846460 -S 3 - 1 3.4968952 -0.3306101 - 2 1.3616729 0.0576110 - 3 0.5994117 1.1557875 -P 3 - 1 3.4968952 -0.1283928 - 2 1.3616729 0.5852048 - 3 0.5994117 0.5439442 -S 3 - 1 0.5129625 -0.3842643 - 2 0.2761986 -0.1972567 - 3 0.1220018 1.3754955 -P 3 - 1 0.5129625 -0.3481692 - 2 0.2761986 0.6290324 - 3 0.1220018 0.6662833 -D 3 - 1 35.46948129 0.2197679508 - 2 10.81932234 0.6555473627 - 3 4.174430912 0.2865732590 -D 3 - 1 1.702112315 0.1250662138 - 2 0.6627937127 0.6686785577 - 3 0.2917634240 0.3052468245 - -TECHNETIUM -S 3 - 1 3970.8682570 0.1543289673 - 2 723.2986098 0.5353281423 - 3 195.7528311 0.4446345422 -S 3 - 1 343.5846323 -0.0999672 - 2 79.8416795 0.3995128 - 3 25.9669922 0.7001155 -P 3 - 1 343.5846323 0.1559163 - 2 79.8416795 0.6076837 - 3 25.9669922 0.3919574 -S 3 - 1 38.0899198 -0.2277635 - 2 11.6186396 0.2175436 - 3 4.4828324 0.9166770 -P 3 - 1 38.0899198 0.0049515 - 2 11.6186396 0.5777665 - 3 4.4828324 0.4846460 -S 3 - 1 3.8297527 -0.3306101 - 2 1.4912859 0.0576110 - 3 0.6564677 1.1557875 -P 3 - 1 3.8297527 -0.1283928 - 2 1.4912859 0.5852048 - 3 0.6564677 0.5439442 -S 3 - 1 0.4617000 -0.3842643 - 2 0.2485969 -0.1972567 - 3 0.1098096 1.3754955 -P 3 - 1 0.4617000 -0.3481692 - 2 0.2485969 0.6290324 - 3 0.1098096 0.6662833 -D 3 - 1 38.08991983 0.2197679508 - 2 11.61863962 0.6555473627 - 3 4.482832367 0.2865732590 -D 3 - 1 2.101373228 0.1250662138 - 2 0.8182638428 0.6686785577 - 3 0.3602017580 0.3052468245 - -RUTHENIUM -S 3 - 1 4159.2742100 0.1543289673 - 2 757.6169894 0.5353281423 - 3 205.0407239 0.4446345422 -S 3 - 1 360.7986561 -0.0999672 - 2 83.8418484 0.3995128 - 3 27.2679713 0.7001155 -P 3 - 1 360.7986561 0.1559163 - 2 83.8418484 0.6076837 - 3 27.2679713 0.3919574 -S 3 - 1 40.7175168 -0.2277635 - 2 12.4201404 0.2175436 - 3 4.7920763 0.9166770 -P 3 - 1 40.7175168 0.0049515 - 2 12.4201404 0.5777665 - 3 4.7920763 0.4846460 -S 3 - 1 4.1975164 -0.3306101 - 2 1.6344911 0.0576110 - 3 0.7195070 1.1557875 -P 3 - 1 4.1975164 -0.1283928 - 2 1.6344911 0.5852048 - 3 0.7195070 0.5439442 -S 3 - 1 0.4131355 -0.3842643 - 2 0.2224479 -0.1972567 - 3 0.0982592 1.3754955 -P 3 - 1 0.4131355 -0.3481692 - 2 0.2224479 0.6290324 - 3 0.0982592 0.6662833 -D 3 - 1 40.71751678 0.2197679508 - 2 12.42014044 0.6555473627 - 3 4.792076302 0.2865732590 -D 3 - 1 2.390895761 0.1250662138 - 2 0.9310024167 0.6686785577 - 3 0.4098295558 0.3052468245 - -RHODIUM -S 3 - 1 4350.0777940 0.1543289673 - 2 792.3721005 0.5353281423 - 3 214.4468133 0.4446345422 -S 3 - 1 378.4334264 -0.0999672 - 2 87.9397898 0.3995128 - 3 28.6007490 0.7001155 -P 3 - 1 378.4334264 0.1559163 - 2 87.9397898 0.6076837 - 3 28.6007490 0.3919574 -S 3 - 1 43.5217946 -0.2277635 - 2 13.2755345 0.2175436 - 3 5.1221139 0.9166770 -P 3 - 1 43.5217946 0.0049515 - 2 13.2755345 0.5777665 - 3 5.1221139 0.4846460 -S 3 - 1 4.5408574 -0.3306101 - 2 1.7681863 0.0576110 - 3 0.7783600 1.1557875 -P 3 - 1 4.5408574 -0.1283928 - 2 1.7681863 0.5852048 - 3 0.7783600 0.5439442 -S 3 - 1 0.4131355 -0.3842643 - 2 0.2224479 -0.1972567 - 3 0.0982592 1.3754955 -P 3 - 1 0.4131355 -0.3481692 - 2 0.2224479 0.6290324 - 3 0.0982592 0.6662833 -D 3 - 1 43.52179455 0.2197679508 - 2 13.27553454 0.6555473627 - 3 5.122113939 0.2865732590 -D 3 - 1 2.779066094 0.1250662138 - 2 1.082153932 0.6686785577 - 3 0.4763668250 0.3052468245 - -PALLADIUM -S 3 - 1 4545.1602690 0.1543289673 - 2 827.9066168 0.5353281423 - 3 224.0638402 0.4446345422 -S 3 - 1 396.4889433 -0.0999672 - 2 92.1355037 0.3995128 - 3 29.9653254 0.7001155 -P 3 - 1 396.4889433 0.1559163 - 2 92.1355037 0.6076837 - 3 29.9653254 0.3919574 -S 3 - 1 46.4194510 -0.2277635 - 2 14.1594121 0.2175436 - 3 5.4631414 0.9166770 -P 3 - 1 46.4194510 0.0049515 - 2 14.1594121 0.5777665 - 3 5.4631414 0.4846460 -S 3 - 1 4.9191046 -0.3306101 - 2 1.9154738 0.0576110 - 3 0.8431963 1.1557875 -P 3 - 1 4.9191046 -0.1283928 - 2 1.9154738 0.5852048 - 3 0.8431963 0.5439442 -S 3 - 1 0.4370805 -0.3842643 - 2 0.2353408 -0.1972567 - 3 0.1039542 1.3754955 -P 3 - 1 0.4370805 -0.3481692 - 2 0.2353408 0.6290324 - 3 0.1039542 0.6662833 -D 3 - 1 46.41945097 0.2197679508 - 2 14.15941211 0.6555473627 - 3 5.463141383 0.2865732590 -D 3 - 1 3.025977448 0.1250662138 - 2 1.178299934 0.6686785577 - 3 0.5186905316 0.3052468245 - -SILVER -S 3 - 1 4744.5216340 0.1543289673 - 2 864.2205383 0.5353281423 - 3 233.8918045 0.4446345422 -S 3 - 1 414.9652069 -0.0999672 - 2 96.4289900 0.3995128 - 3 31.3617003 0.7001155 -P 3 - 1 414.9652069 0.1559163 - 2 96.4289900 0.6076837 - 3 31.3617003 0.3919574 -S 3 - 1 49.4104861 -0.2277635 - 2 15.0717731 0.2175436 - 3 5.8151586 0.9166770 -P 3 - 1 49.4104861 0.0049515 - 2 15.0717731 0.5777665 - 3 5.8151586 0.4846460 -S 3 - 1 5.2902305 -0.3306101 - 2 2.0599883 0.0576110 - 3 0.9068119 1.1557875 -P 3 - 1 5.2902305 -0.1283928 - 2 2.0599883 0.5852048 - 3 0.9068119 0.5439442 -S 3 - 1 0.4370805 -0.3842643 - 2 0.2353408 -0.1972567 - 3 0.1039542 1.3754955 -P 3 - 1 0.4370805 -0.3481692 - 2 0.2353408 0.6290324 - 3 0.1039542 0.6662833 -D 3 - 1 49.41048605 0.2197679508 - 2 15.07177314 0.6555473627 - 3 5.815158634 0.2865732590 -D 3 - 1 3.283395668 0.1250662138 - 2 1.278537254 0.6686785577 - 3 0.5628152469 0.3052468245 - -CADMIUM -S 3 - 1 4950.2619050 0.1543289673 - 2 901.6963856 0.5353281423 - 3 244.0342313 0.4446345422 -S 3 - 1 433.4469385 -0.0999672 - 2 100.7237469 0.3995128 - 3 32.7584886 0.7001155 -P 3 - 1 433.4469385 0.1559163 - 2 100.7237469 0.6076837 - 3 32.7584886 0.3919574 -S 3 - 1 52.5927924 -0.2277635 - 2 16.0424780 0.2175436 - 3 6.1896867 0.9166770 -P 3 - 1 52.5927924 0.0049515 - 2 16.0424780 0.5777665 - 3 6.1896867 0.4846460 -S 3 - 1 5.6748518 -0.3306101 - 2 2.2097579 0.0576110 - 3 0.9727409 1.1557875 -P 3 - 1 5.6748518 -0.1283928 - 2 2.2097579 0.5852048 - 3 0.9727409 0.5439442 -S 3 - 1 0.5949151 -0.3842643 - 2 0.3203250 -0.1972567 - 3 0.1414932 1.3754955 -P 3 - 1 0.5949151 -0.3481692 - 2 0.3203250 0.6290324 - 3 0.1414932 0.6662833 -D 3 - 1 52.59279235 0.2197679508 - 2 16.04247800 0.6555473627 - 3 6.189686744 0.2865732590 -D 3 - 1 3.642963976 0.1250662138 - 2 1.418551290 0.6686785577 - 3 0.6244497700 0.3052468245 - -INDIUM -S 3 - 1 5158.2247140 0.1543289673 - 2 939.5770707 0.5353281423 - 3 254.2862231 0.4446345422 -S 3 - 1 452.3313223 -0.0999672 - 2 105.1120716 0.3995128 - 3 34.1857080 0.7001155 -P 3 - 1 452.3313223 0.1559163 - 2 105.1120716 0.6076837 - 3 34.1857080 0.3919574 -S 3 - 1 55.9753977 -0.2277635 - 2 17.0742804 0.2175436 - 3 6.5877882 0.9166770 -P 3 - 1 55.9753977 0.0049515 - 2 17.0742804 0.5777665 - 3 6.5877882 0.4846460 -S 3 - 1 5.0485492 -0.3306101 - 2 1.9658789 0.0576110 - 3 0.8653847 1.1155787 -P 3 - 1 5.0485492 -0.1283928 - 2 1.9658789 0.5852048 - 3 0.8653847 0.5439442 -S 3 - 1 0.5669231 -0.3842643 - 2 0.3052530 -0.1972567 - 3 0.1348356 1.3754955 -P 3 - 1 0.5669231 -0.3481692 - 2 0.3052530 0.6290324 - 3 0.1348356 0.6662833 -D 3 - 1 55.97539769 0.2197679508 - 2 17.07428044 0.6555473627 - 3 6.587788204 0.2865732590 -D 3 - 1 5.048549180 0.1250662138 - 2 1.965878882 0.6686785577 - 3 0.8653847237 0.3052468245 - -TIN -S 3 - 1 5370.4664130 0.1543289673 - 2 978.2371611 0.5353281423 - 3 264.7491522 0.4446345422 -S 3 - 1 472.0515322 -0.0999672 - 2 109.6946243 0.3995128 - 3 35.6760964 0.7001155 -P 3 - 1 472.0515322 0.1559163 - 2 109.6946243 0.6076837 - 3 35.6760964 0.3919574 -S 3 - 1 59.1514119 -0.2277635 - 2 18.0430660 0.2175436 - 3 6.9615758 0.9166770 -P 3 - 1 59.1514119 0.0049515 - 2 18.0430660 0.5777665 - 3 6.9615758 0.4846460 -S 3 - 1 5.5831385 -0.3306101 - 2 2.1740452 0.0576110 - 3 0.9570201 1.1155787 -P 3 - 1 5.5831385 -0.1283928 - 2 2.1740452 0.5852048 - 3 0.9570201 0.5439442 -S 3 - 1 0.6235816 -0.3842643 - 2 0.3357602 -0.1972567 - 3 0.1483112 1.3754955 -P 3 - 1 0.6235816 -0.3481692 - 2 0.3357602 0.6290324 - 3 0.1483112 0.6662833 -D 3 - 1 59.15141188 0.2197679508 - 2 18.04306600 0.6555473627 - 3 6.961575790 0.2865732590 -D 3 - 1 5.583138529 0.1250662138 - 2 2.174045204 0.6686785577 - 3 0.9570200509 0.3052468245 - -ANTIMONY -S 3 - 1 5586.9870020 0.1543289673 - 2 1017.6766570 0.5353281423 - 3 275.4230189 0.4446345422 -S 3 - 1 492.1924888 -0.0999672 - 2 114.3749494 0.3995128 - 3 37.1982834 0.7001155 -P 3 - 1 492.1924888 0.1559163 - 2 114.3749494 0.6076837 - 3 37.1982834 0.3919574 -S 3 - 1 62.5217977 -0.2277635 - 2 19.0711411 0.2175436 - 3 7.3582391 0.9166770 -P 3 - 1 62.5217977 0.0049515 - 2 19.0711411 0.5777665 - 3 7.3582391 0.4846460 -S 3 - 1 6.1206931 -0.3306101 - 2 2.3833662 0.0576110 - 3 1.0491637 1.1155787 -P 3 - 1 6.1206931 -0.1283928 - 2 2.3833662 0.5852048 - 3 1.0491637 0.5439442 -S 3 - 1 0.6529227 -0.3842643 - 2 0.3515585 -0.1972567 - 3 0.1552896 1.3754955 -P 3 - 1 0.6529227 -0.3481692 - 2 0.3515585 0.6290324 - 3 0.1552896 0.6662833 -D 3 - 1 62.52179775 0.2197679508 - 2 19.07114112 0.6555473627 - 3 7.358239131 0.2865732590 -D 3 - 1 6.120693149 0.1250662138 - 2 2.383366187 0.6686785577 - 3 1.049163663 0.3052468245 - -TELLURIUM -S 3 - 1 5810.0615910 0.1543289673 - 2 1058.3099720 0.5353281423 - 3 286.4199797 0.4446345422 -S 3 - 1 512.7541920 -0.0999672 - 2 119.1530471 0.3995128 - 3 38.7522690 0.7001155 -P 3 - 1 512.7541920 0.1559163 - 2 119.1530471 0.6076837 - 3 38.7522690 0.3919574 -S 3 - 1 65.9855623 -0.2277635 - 2 20.1276997 0.2175436 - 3 7.7658923 0.9166770 -P 3 - 1 65.9855623 0.0049515 - 2 20.1276997 0.5777665 - 3 7.7658923 0.4846460 -S 3 - 1 6.7079569 -0.3306101 - 2 2.6120437 0.0576110 - 3 1.1498280 1.1155787 -P 3 - 1 6.7079569 -0.1283928 - 2 2.6120437 0.5852048 - 3 1.1498280 0.5439442 -S 3 - 1 0.7012713 -0.3842643 - 2 0.3775913 -0.1972567 - 3 0.1667887 1.3754955 -P 3 - 1 0.7012713 -0.3481692 - 2 0.3775913 0.6290324 - 3 0.1667887 0.6662833 -D 3 - 1 65.98556227 0.2197679508 - 2 20.12769970 0.6555473627 - 3 7.765892279 0.2865732590 -D 3 - 1 6.707956921 0.1250662138 - 2 2.612043655 0.6686785577 - 3 1.149828048 0.3052468245 - -IODINE -S 3 - 1 6035.1836230 0.1543289673 - 2 1099.3162310 0.5353281423 - 3 297.5178737 0.4446345422 -S 3 - 1 533.7366418 -0.0999672 - 2 124.0289171 0.3995128 - 3 40.3380533 0.7001155 -P 3 - 1 533.7366418 0.1559163 - 2 124.0289171 0.6076837 - 3 40.3380533 0.3919574 -S 3 - 1 69.5427054 -0.2277635 - 2 21.2127417 0.2175436 - 3 8.1845352 0.9166770 -P 3 - 1 69.5427054 0.0049515 - 2 21.2127417 0.5777665 - 3 8.1845352 0.4846460 -S 3 - 1 7.2959912 -0.3306101 - 2 2.8410212 0.0576110 - 3 1.2506245 1.1155787 -P 3 - 1 7.2959912 -0.1283928 - 2 2.8410212 0.5852048 - 3 1.2506245 0.5439442 -S 3 - 1 0.7900365 -0.3842643 - 2 0.4253858 -0.1972567 - 3 0.1879004 1.3754955 -P 3 - 1 0.7900365 -0.3481692 - 2 0.4253858 0.6290324 - 3 0.1879004 0.6662833 -D 3 - 1 69.54270545 0.2197679508 - 2 21.21274175 0.6555473627 - 3 8.184535234 0.2865732590 -D 3 - 1 7.295991196 0.1250662138 - 2 2.841021154 0.6686785577 - 3 1.250624506 0.3052468245 - - diff --git a/data/basis/sto-3g_star b/data/basis/sto-3g_star deleted file mode 100644 index b1fc8f1a..00000000 --- a/data/basis/sto-3g_star +++ /dev/null @@ -1,193 +0,0 @@ -SODIUM -S 3 - 1 250.7724300 0.1543289673 - 2 45.6785110 0.5353281423 - 3 12.3623880 0.4446345422 -S 3 - 1 12.0401930 -0.0999672 - 2 2.7978819 0.3995128 - 3 0.9099580 0.7001155 -P 3 - 1 12.0401930 0.1559163 - 2 2.7978819 0.6076837 - 3 0.9099580 0.3919574 -S 3 - 1 1.4787406 -0.2196204 - 2 0.4125649 0.2255954 - 3 0.1614751 0.9003984 -P 3 - 1 1.4787406 0.0105876 - 2 0.4125649 0.5951670 - 3 0.1614751 0.4620010 -D 1 - 1 0.0900000 1.0000000 - -MAGNESIUM -S 3 - 1 299.2374000 0.1543289673 - 2 54.5064700 0.5353281423 - 3 14.7515800 0.4446345422 -S 3 - 1 15.1218200 -0.0999672 - 2 3.5139870 0.3995128 - 3 1.1428570 0.7001155 -P 3 - 1 15.1218200 0.1559163 - 2 3.5139870 0.6076837 - 3 1.1428570 0.3919574 -S 3 - 1 1.3954480 -0.2196204 - 2 0.3893260 0.2255954 - 3 0.1523800 0.9003984 -P 3 - 1 1.3954480 0.0105876 - 2 0.3893260 0.5951670 - 3 0.1523800 0.4620010 -D 1 - 1 0.0900000 1.0000000 - -ALUMINUM -S 3 - 1 351.4214767 0.1543289673 - 2 64.01186067 0.5353281423 - 3 17.32410761 0.4446345422 -S 3 - 1 18.8993962 -0.0999672 - 2 4.3918132 0.3995128 - 3 1.4283540 0.7001155 -P 3 - 1 18.8993962 0.1559163 - 2 4.3918132 0.6076837 - 3 1.4283540 0.3919574 -S 3 - 1 1.3954483 -0.2196204 - 2 0.3893265 0.2255954 - 3 0.1523798 0.9003984 -P 3 - 1 1.3954483 0.0105876 - 2 0.3893265 0.5951670 - 3 0.1523798 0.4620010 -D 1 - 1 0.3900000 1.0000000 - -SILICON -S 3 - 1 407.7975514 0.1543289673 - 2 74.28083305 0.5353281423 - 3 20.10329229 0.4446345422 -S 3 - 1 23.1936561 -0.0999672 - 2 5.3897069 0.3995128 - 3 1.7529000 0.7001155 -P 3 - 1 23.1936561 0.1559163 - 2 5.3897069 0.6076837 - 3 1.7529000 0.3919574 -S 3 - 1 1.4787406 -0.2196204 - 2 0.4125649 0.2255954 - 3 0.1614751 0.9003984 -P 3 - 1 1.4787406 0.0105876 - 2 0.4125649 0.5951670 - 3 0.1614751 0.4620010 -D 1 - 1 0.3900000 1.0000000 - -PHOSPHORUS -S 3 - 1 468.3656378 0.1543289673 - 2 85.31338559 0.5353281423 - 3 23.08913156 0.4446345422 -S 3 - 1 28.0326396 -0.0999672 - 2 6.5141826 0.3995128 - 3 2.1186144 0.7001155 -P 3 - 1 28.0326396 0.1559163 - 2 6.5141826 0.6076837 - 3 2.1186144 0.3919574 -S 3 - 1 1.7431032 -0.2196204 - 2 0.4863214 0.2255954 - 3 0.1903429 0.9003984 -P 3 - 1 1.7431032 0.0105876 - 2 0.4863214 0.5951670 - 3 0.1903429 0.4620010 -D 1 - 1 0.3900000 1.0000000 - -SULFUR -S 3 - 1 533.1257359 0.1543289673 - 2 97.10951830 0.5353281423 - 3 26.28162542 0.4446345422 -S 3 - 1 33.3297517 -0.0999672 - 2 7.7451175 0.3995128 - 3 2.5189526 0.7001155 -P 3 - 1 33.3297517 0.1559163 - 2 7.7451175 0.6076837 - 3 2.5189526 0.3919574 -S 3 - 1 2.0291943 -0.2196204 - 2 0.5661401 0.2255954 - 3 0.2215834 0.9003984 -P 3 - 1 2.0291943 0.0105876 - 2 0.5661401 0.5951670 - 3 0.2215834 0.4620010 -D 1 - 1 0.3900000 1.0000000 - -CHLORINE -S 3 - 1 601.3456136 0.1543289673 - 2 109.5358542 0.5353281423 - 3 29.64467686 0.4446345422 -S 3 - 1 38.9604189 -0.0999672 - 2 9.0535635 0.3995128 - 3 2.9444998 0.7001155 -P 3 - 1 38.9604189 0.1559163 - 2 9.0535635 0.6076837 - 3 2.9444998 0.3919574 -S 3 - 1 2.1293865 -0.2196204 - 2 0.5940934 0.2255954 - 3 0.2325241 0.9003984 -P 3 - 1 2.1293865 0.0105876 - 2 0.5940934 0.5951670 - 3 0.2325241 0.4620010 -D 1 - 1 0.3900000 1.0000000 - -ARGON -S 3 - 1 674.4465184 0.1543289673 - 2 122.8512753 0.5353281423 - 3 33.24834945 0.4446345422 -S 3 - 1 45.1642439 -0.0999672 - 2 10.4951990 0.3995128 - 3 3.4133644 0.7001155 -P 3 - 1 45.1642439 0.1559163 - 2 10.4951990 0.6076837 - 3 3.4133644 0.3919574 -S 3 - 1 2.6213665 -0.2196204 - 2 0.7313546 0.2255954 - 3 0.2862472 0.9003984 -P 3 - 1 2.6213665 0.0105876 - 2 0.7313546 0.5951670 - 3 0.2862472 0.4620010 -D 1 - 1 0.3900000 1.0000000 - - diff --git a/data/basis/sto-6g_star b/data/basis/sto-6g_star deleted file mode 100644 index e7ffbb3e..00000000 --- a/data/basis/sto-6g_star +++ /dev/null @@ -1,1529 +0,0 @@ -HYDROGEN -S 6 - 1 35.52322122 0.00916359628 - 2 6.513143725 0.04936149294 - 3 1.822142904 0.16853830490 - 4 0.625955266 0.37056279970 - 5 0.243076747 0.41649152980 - 6 0.100112428 0.13033408410 - -HELIUM -S 6 - 1 65.98456824 0.00916359628 - 2 12.09819836 0.04936149294 - 3 3.384639924 0.16853830490 - 4 1.162715163 0.37056279970 - 5 0.451516322 0.41649152980 - 6 0.185959356 0.13033408410 - -LITHIUM -S 6 - 1 167.17584620 0.00916359628 - 2 30.651508400 0.04936149294 - 3 8.5751874770 0.16853830490 - 4 2.9458083370 0.37056279970 - 5 1.1439435810 0.41649152980 - 6 0.4711391391 0.13033408410 -S 6 - 1 6.5975640 -0.0132528 - 2 1.3058301 -0.0469917 - 3 0.4058510 -0.0337854 - 4 0.1561455 0.2502418 - 5 0.0678141 0.5951173 - 6 0.0310842 0.2407062 -P 6 - 1 6.5975640 0.0037597 - 2 1.3058301 0.0376794 - 3 0.4058510 0.1738967 - 4 0.1561455 0.4180364 - 5 0.0678141 0.4258595 - 6 0.0310842 0.1017083 - -BERYLLIUM -S 6 - 1 312.87049370 0.00916359628 - 2 57.364462530 0.04936149294 - 3 16.048509400 0.16853830490 - 4 5.5130961190 0.37056279970 - 5 2.1408965530 0.41649152980 - 6 0.8817394283 0.13033408410 -S 6 - 1 13.6332474 -0.0132528 - 2 2.6983755 -0.0469917 - 3 0.8386531 -0.0337854 - 4 0.3226601 0.2502418 - 5 0.1401315 0.5951173 - 6 0.0642325 0.2407062 -P 6 - 1 13.6332474 0.0037597 - 2 2.6983755 0.0376794 - 3 0.8386531 0.1738967 - 4 0.3226601 0.4180364 - 5 0.1401315 0.4258595 - 6 0.0642325 0.1017083 - -BORON -S 6 - 1 506.01114720 0.00916359628 - 2 92.776814208 0.04936149294 - 3 25.955658144 0.16853830490 - 4 8.9164451376 0.37056279970 - 5 3.4625066112 0.41649152980 - 6 1.4260543128 0.13033408410 -S 6 - 1 23.1945750 -0.0132528 - 2 4.5908100 -0.0469917 - 3 1.4268195 -0.0337854 - 4 0.5489483 0.2502418 - 5 0.2384100 0.5951173 - 6 0.1092802 0.2407062 -P 6 - 1 23.1945750 0.0037597 - 2 4.5908100 0.0376794 - 3 1.4268195 0.1738967 - 4 0.5489483 0.4180364 - 5 0.2384100 0.4258595 - 6 0.1092802 0.1017083 - -CARBON -S 6 - 1 742.7370491 0.00916359628 - 2 136.1800249 0.04936149294 - 3 38.09826352 0.16853830490 - 4 13.08778177 0.37056279970 - 5 5.082368648 0.41649152980 - 6 2.093200076 0.13033408410 -S 6 - 1 30.4972395 -0.0132528 - 2 6.0361996 -0.0469917 - 3 1.8760463 -0.0337854 - 4 0.7217826 0.2502418 - 5 0.3134707 0.5951173 - 6 0.1436866 0.2407062 -P 6 - 1 30.4972395 0.0037597 - 2 6.0361996 0.0376794 - 3 1.8760463 0.1738967 - 4 0.7217826 0.4180364 - 5 0.3134707 0.4258595 - 6 0.1436866 0.1017083 - -NITROGEN -S 6 - 1 1027.8284580 0.00916359628 - 2 188.4512226 0.04936149294 - 3 52.72186097 0.16853830490 - 4 18.11138217 0.37056279970 - 5 7.033179691 0.41649152980 - 6 2.896651794 0.13033408410 -S 6 - 1 39.1988079 -0.0132528 - 2 7.7584671 -0.0469917 - 3 2.4113258 -0.0337854 - 4 0.9277239 0.2502418 - 5 0.4029111 0.5951173 - 6 0.1846837 0.2407062 -P 6 - 1 39.1988079 0.0037597 - 2 7.7584671 0.0376794 - 3 2.4113258 0.1738967 - 4 0.9277239 0.4180364 - 5 0.4029111 0.4258595 - 6 0.1846837 0.1017083 - -OXYGEN -S 6 - 1 1355.5842340 0.00916359628 - 2 248.5448855 0.04936149294 - 3 69.53390229 0.16853830490 - 4 23.88677211 0.37056279970 - 5 9.275932609 0.41649152980 - 6 3.820341298 0.13033408410 -S 6 - 1 52.1877620 -0.0132528 - 2 10.3293201 -0.0469917 - 3 3.2103450 -0.0337854 - 4 1.2351354 0.2502418 - 5 0.5364202 0.5951173 - 6 0.2458806 0.2407062 -P 6 - 1 52.1877620 0.0037597 - 2 10.3293201 0.0376794 - 3 3.2103450 0.1738967 - 4 1.2351354 0.4180364 - 5 0.5364202 0.4258595 - 6 0.2458806 0.1017083 - -FLUORINE -S 6 - 1 1728.6265740 0.00916359628 - 2 316.9417900 0.04936149294 - 3 88.66889139 0.16853830490 - 4 30.46015731 0.37056279970 - 5 11.82857044 0.41649152980 - 6 4.871658522 0.13033408410 -S 6 - 1 67.0322809 -0.0132528 - 2 13.2674378 -0.0469917 - 3 4.1235098 -0.0337854 - 4 1.5864628 0.2502418 - 5 0.6890019 0.5951173 - 6 0.3158200 0.2407062 -P 6 - 1 67.0322809 0.0037597 - 2 13.2674378 0.0376794 - 3 4.1235098 0.1738967 - 4 1.5864628 0.4180364 - 5 0.6890019 0.4258595 - 6 0.3158200 0.1017083 - -NEON -S 6 - 1 2146.9554750 0.00916359628 - 2 393.6419362 0.04936149294 - 3 110.1268283 0.16853830490 - 4 37.83153777 0.37056279970 - 5 14.69109318 0.41649152980 - 6 6.050603466 0.13033408410 -S 6 - 1 85.5044292 -0.0132528 - 2 16.9235580 -0.0469917 - 3 5.2598292 -0.0337854 - 4 2.0236459 0.2502418 - 5 0.8788708 0.5951173 - 6 0.4028508 0.2407062 -P 6 - 1 85.5044292 0.0037597 - 2 16.9235580 0.0376794 - 3 5.2598292 0.1738967 - 4 2.0236459 0.4180364 - 5 0.8788708 0.4258595 - 6 0.4028508 0.1017083 - -SODIUM -S 6 - 1 2600.7567710 0.00916359628 - 2 476.8459071 0.04936149294 - 3 133.4043010 0.16853830490 - 4 45.82797788 0.37056279970 - 5 17.79634487 0.41649152980 - 6 7.329517596 0.13033408410 -S 6 - 1 124.8424044 -0.0132528 - 2 24.7095699 -0.0469917 - 3 7.6797159 -0.0337854 - 4 2.9546635 0.2502418 - 5 1.2832124 0.5951173 - 6 0.5881901 0.2407062 -P 6 - 1 124.8424044 0.0037597 - 2 24.7095699 0.0376794 - 3 7.6797159 0.1738967 - 4 2.9546635 0.4180364 - 5 1.2832124 0.4258595 - 6 0.5881901 0.1017083 -S 6 - 1 9.4330060 -0.0079431 - 2 2.5262438 -0.0710026 - 3 0.9473683 -0.1785027 - 4 0.4240594 0.1510635 - 5 0.2098454 0.7354915 - 6 0.1081471 0.2760593 -P 6 - 1 9.4330060 -0.0071394 - 2 2.5262438 -0.0182928 - 3 0.9473683 0.0762162 - 4 0.4240594 0.4145099 - 5 0.2098454 0.4889621 - 6 0.1081471 0.1058817 - -MAGNESIUM -S 6 - 1 2600.7567710 0.00916359628 - 2 476.8459071 0.04936149294 - 3 133.4043010 0.16853830490 - 4 45.82797788 0.37056279970 - 5 17.79634487 0.41649152980 - 6 7.329517596 0.13033408410 -S 6 - 1 124.8424044 -0.0132528 - 2 24.7095699 -0.0469917 - 3 7.6797159 -0.0337854 - 4 2.9546635 0.2502418 - 5 1.2832124 0.5951173 - 6 0.5881901 0.2407062 -P 6 - 1 124.8424044 0.0037597 - 2 24.7095699 0.0376794 - 3 7.6797159 0.1738967 - 4 2.9546635 0.4180364 - 5 1.2832124 0.4258595 - 6 0.5881901 0.1017083 -S 6 - 1 9.4330060 -0.0079431 - 2 2.5262438 -0.0710026 - 3 0.9473683 -0.1785027 - 4 0.4240594 0.1510635 - 5 0.2098454 0.7354915 - 6 0.1081471 0.2760593 -P 6 - 1 9.4330060 -0.0071394 - 2 2.5262438 -0.0182928 - 3 0.9473683 0.0762162 - 4 0.4240594 0.4145099 - 5 0.2098454 0.4889621 - 6 0.1081471 0.1058817 - -ALUMINUM -S 6 - 1 0.3644586388E+04 0.00916359628 - 2 0.6682309248E+03 0.04936149294 - 3 0.1869469321E+03 0.16853830490 - 4 0.6422131675E+02 0.37056279970 - 5 0.2493901660E+02 0.41649152980 - 6 0.1027126426E+02 0.13033408410 -S 6 - 1 195.9641441 -0.0132528 - 2 38.7864183 -0.0469917 - 3 12.0547899 -0.0337854 - 4 4.6379122 0.2502418 - 5 2.0142484 0.5951173 - 6 0.9232774 0.2407062 -P 6 - 1 195.9641441 0.0037597 - 2 38.7864183 0.0376794 - 3 12.0547899 0.1738967 - 4 4.6379122 0.4180364 - 5 2.0142484 0.4258595 - 6 0.9232774 0.1017083 -S 6 - 1 8.9016775 -0.0079431 - 2 2.3839492 -0.0710026 - 3 0.8940063 -0.1785027 - 4 0.4001736 0.1510635 - 5 0.1980255 0.7354915 - 6 0.1020555 0.2760593 -P 6 - 1 8.9016775 -0.0071394 - 2 2.3839492 -0.0182928 - 3 0.8940063 0.0762162 - 4 0.4001736 0.4145099 - 5 0.1980255 0.4889621 - 6 0.1020555 0.1058817 - -SILICON -S 6 - 1 0.4229261737E+04 0.00916359628 - 2 0.7754305100E+03 0.04936149294 - 3 0.2169375129E+03 0.16853830490 - 4 0.7452389069E+02 0.37056279970 - 5 0.2893980755E+02 0.41649152980 - 6 0.1191901091E+02 0.13033408410 -S 6 - 1 240.4904849 -0.0132528 - 2 47.5993432 -0.0469917 - 3 14.7938404 -0.0337854 - 4 5.6917236 0.2502418 - 5 2.4719195 0.5951173 - 6 1.1330615 0.2407062 -P 6 - 1 240.4904849 0.0037597 - 2 47.5993432 0.0376794 - 3 14.7938404 0.1738967 - 4 5.6917236 0.4180364 - 5 2.4719195 0.4258595 - 6 1.1330615 0.1017083 -S 6 - 1 9.4330060 -0.0079431 - 2 2.5262438 -0.0710026 - 3 0.9473683 -0.1785027 - 4 0.4240594 0.1510635 - 5 0.2098454 0.7354915 - 6 0.1081471 0.2760593 -P 6 - 1 9.4330060 -0.0071394 - 2 2.5262438 -0.0182928 - 3 0.9473683 0.0762162 - 4 0.4240594 0.4145099 - 5 0.2098454 0.4889621 - 6 0.1081471 0.1058817 - -PHOSPHORUS -S 6 - 1 0.4857412371E+04 0.00916359628 - 2 0.8906012410E+03 0.04936149294 - 3 0.2491581331E+03 0.16853830490 - 4 0.8559254335E+02 0.37056279970 - 5 0.3323808927E+02 0.41649152980 - 6 0.1368928069E+02 0.13033408410 -S 6 - 1 290.6649590 -0.0132528 - 2 57.5301810 -0.0469917 - 3 17.8803374 -0.0337854 - 4 6.8792103 0.2502418 - 5 2.9876457 0.5951173 - 6 1.3694566 0.2407062 -P 6 - 1 290.6649590 0.0037597 - 2 57.5301810 0.0376794 - 3 17.8803374 0.1738967 - 4 6.8792103 0.4180364 - 5 2.9876457 0.4258595 - 6 1.3694566 0.1017083 -S 6 - 1 11.1193965 -0.0079431 - 2 2.9778743 -0.0710026 - 3 1.1167345 -0.1785027 - 4 0.4998709 0.1510635 - 5 0.2473606 0.7354915 - 6 0.1274811 0.2760593 -P 6 - 1 11.1193965 -0.0071394 - 2 2.9778743 -0.0182928 - 3 1.1167345 0.0762162 - 4 0.4998709 0.4145099 - 5 0.2473606 0.4889621 - 6 0.1274811 0.1058817 - -SULFUR -S 6 - 1 0.5529038289E+04 0.00916359628 - 2 0.1013743118E+04 0.04936149294 - 3 0.2836087927E+03 0.16853830490 - 4 0.9742727471E+02 0.37056279970 - 5 0.3783386178E+02 0.41649152980 - 6 0.1558207360E+02 0.13033408410 -S 6 - 1 345.5896791 -0.0132528 - 2 68.4012166 -0.0469917 - 3 21.2590471 -0.0337854 - 4 8.1791217 0.2502418 - 5 3.5521981 0.5951173 - 6 1.6282323 0.2407062 -P 6 - 1 345.5896791 0.0037597 - 2 68.4012166 0.0376794 - 3 21.2590471 0.1738967 - 4 8.1791217 0.4180364 - 5 3.5521981 0.4258595 - 6 1.6282323 0.1017083 -S 6 - 1 12.9443944 -0.0079431 - 2 3.4666251 -0.0710026 - 3 1.3000212 -0.1785027 - 4 0.5819134 0.1510635 - 5 0.2879593 0.7354915 - 6 0.1484043 0.2760593 -P 6 - 1 12.9443944 -0.0071394 - 2 3.4666251 -0.0182928 - 3 1.3000212 0.0762162 - 4 0.5819134 0.4145099 - 5 0.2879593 0.4889621 - 6 0.1484043 0.1058817 - -CHLORINE -S 6 - 1 0.6236545525E+04 0.00916359628 - 2 0.1143463795E+04 0.04936149294 - 3 0.3198999635E+03 0.16853830490 - 4 0.1098942714E+03 0.37056279970 - 5 0.4267516141E+02 0.41649152980 - 6 0.1757598814E+02 0.13033408410 -S 6 - 1 403.9729660 -0.0132528 - 2 79.9567927 -0.0469917 - 3 24.8505116 -0.0337854 - 4 9.5608875 0.2502418 - 5 4.1523000 0.5951173 - 6 1.9033029 0.2407062 -P 6 - 1 403.9729660 0.0037597 - 2 79.9567927 0.0376794 - 3 24.8505116 0.1738967 - 4 9.5608875 0.4180364 - 5 4.1523000 0.4258595 - 6 1.9033029 0.1017083 -S 6 - 1 13.5835287 -0.0079431 - 2 3.6377910 -0.0710026 - 3 1.3642103 -0.1785027 - 4 0.6106456 0.1510635 - 5 0.3021774 0.7354915 - 6 0.1557318 0.2760593 -P 6 - 1 13.5835287 -0.0071394 - 2 3.6377910 -0.0182928 - 3 1.3642103 0.0762162 - 4 0.6106456 0.4145099 - 5 0.3021774 0.4889621 - 6 0.1557318 0.1058817 - -ARGON -S 6 - 1 0.6994673814E+04 0.00916359628 - 2 0.1282465787E+04 0.04936149294 - 3 0.3587877117E+03 0.16853830490 - 4 0.1232532624E+03 0.37056279970 - 5 0.4786284856E+02 0.41649152980 - 6 0.1971256419E+02 0.13033408410 -S 6 - 1 468.2992148 -0.0132528 - 2 92.6886361 -0.0469917 - 3 28.8075590 -0.0337854 - 4 11.0833063 0.2502418 - 5 4.8134875 0.5951173 - 6 2.2063735 0.2407062 -P 6 - 1 468.2992148 0.0037597 - 2 92.6886361 0.0376794 - 3 28.8075590 0.1738967 - 4 11.0833063 0.4180364 - 5 4.8134875 0.4258595 - 6 2.2063735 0.1017083 -S 6 - 1 16.7219091 -0.0079431 - 2 4.4782775 -0.0710026 - 3 1.6794016 -0.1785027 - 4 0.7517310 0.1510635 - 5 0.3719934 0.7354915 - 6 0.1917126 0.2760593 -P 6 - 1 16.7219091 -0.0071394 - 2 4.4782775 -0.0182928 - 3 1.6794016 0.0762162 - 4 0.7517310 0.4145099 - 5 0.3719934 0.4889621 - 6 0.1917126 0.1058817 - -POTASSIUM -S 6 - 1 0.8001321412E+04 0.9163596280E-02 - 2 0.1467033522E+04 0.4936149294E-01 - 3 0.4104231128E+03 0.1685383049E+00 - 4 0.1409914163E+03 0.3705627997E+00 - 5 0.5475109279E+02 0.4164915298E+00 - 6 0.2254952356E+02 0.1303340841E+00 -S 6 - 1 543.3465051 -0.0132528 - 2 107.5424534 -0.0469917 - 3 33.4241144 -0.0337854 - 4 12.8594616 0.2502418 - 5 5.5848729 0.5951173 - 6 2.5599559 0.2407062 -P 6 - 1 543.3465051 0.0037597 - 2 107.5424534 0.0376794 - 3 33.4241144 0.1738967 - 4 12.8594616 0.4180364 - 5 5.5848729 0.4258595 - 6 2.5599559 0.1017083 -S 6 - 1 23.2937496 -0.0079431 - 2 6.2382754 -0.0710026 - 3 2.3394196 -0.1785027 - 4 1.0471672 0.1510635 - 5 0.5181897 0.7354915 - 6 0.2670571 0.2760593 -P 6 - 1 23.2937496 -0.0071394 - 2 6.2382754 -0.0182928 - 3 2.3394196 0.0762162 - 4 1.0471672 0.4145099 - 5 0.5181897 0.4889621 - 6 0.2670571 0.1058817 -S 6 - 1 2.7919960 0.0037751 - 2 0.8983681 -0.0558596 - 3 0.3838418 -0.3192946 - 4 0.1914082 -0.0276478 - 5 0.1033137 0.9049199 - 6 0.0574485 0.3406258 -P 6 - 1 2.7919960 -0.0070521 - 2 0.8983681 -0.0525950 - 3 0.3838418 -0.0377345 - 4 0.1914082 0.3874773 - 5 0.1033137 0.5791672 - 6 0.0574485 0.1221817 - -CALCIUM -S 6 - 1 0.8857157042E+04 0.9163596280E-02 - 2 0.1623950048E+04 0.4936149294E-01 - 3 0.4543227021E+03 0.1685383049E+00 - 4 0.1560721100E+03 0.3705627997E+00 - 5 0.6060736746E+02 0.4164915298E+00 - 6 0.2496146087E+02 0.1303340841E+00 -S 6 - 1 617.5690999 -0.0132528 - 2 122.2330419 -0.0469917 - 3 37.9899383 -0.0337854 - 4 14.6160986 0.2502418 - 5 6.3477816 0.5951173 - 6 2.9096527 0.2407062 -P 6 - 1 617.5690999 0.0037597 - 2 122.2330419 0.0376794 - 3 37.9899383 0.1738967 - 4 14.6160986 0.4180364 - 5 6.3477816 0.4258595 - 6 2.9096527 0.1017083 -S 6 - 1 27.9066051 -0.0079431 - 2 7.4736395 -0.0710026 - 3 2.8026942 -0.1785027 - 4 1.2545375 0.1510635 - 5 0.6208067 0.7354915 - 6 0.3199424 0.2760593 -P 6 - 1 27.9066051 -0.0071394 - 2 7.4736395 -0.0182928 - 3 2.8026942 0.0762162 - 4 1.2545375 0.4145099 - 5 0.6208067 0.4889621 - 6 0.3199424 0.1058817 -S 6 - 1 2.5253440 0.0037751 - 2 0.8125687 -0.0558596 - 3 0.3471827 -0.3192946 - 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1 0.1172711958E+05 0.9163596280E-02 - 2 0.2150154537E+04 0.4936149294E-01 - 3 0.6015357556E+03 0.1685383049E+00 - 4 0.2066437671E+03 0.3705627997E+00 - 5 0.8024582178E+02 0.4164915298E+00 - 6 0.3304966087E+02 0.1303340841E+00 -S 6 - 1 868.7383606 -0.0132528 - 2 171.9459935 -0.0469917 - 3 53.4406866 -0.0337854 - 4 20.5605584 0.2502418 - 5 8.9294645 0.5951173 - 6 4.0930269 0.2407062 -P 6 - 1 868.7383606 0.0037597 - 2 171.9459935 0.0376794 - 3 53.4406866 0.1738967 - 4 20.5605584 0.4180364 - 5 8.9294645 0.4258595 - 6 4.0930269 0.1017083 -S 6 - 1 36.7769284 -0.0079431 - 2 10.5898830 -0.0710026 - 3 4.1652661 -0.1785027 - 4 1.9036682 0.1510635 - 5 0.9473909 0.7354915 - 6 0.4865440 0.2760593 -P 6 - 1 36.7769284 -0.0071394 - 2 10.5898830 -0.0182928 - 3 4.1652661 0.0762162 - 4 1.9036682 0.4145099 - 5 0.9473909 0.4889621 - 6 0.4865440 0.1058817 -S 6 - 1 3.9458499 0.0037751 - 2 1.2696386 -0.0558596 - 3 0.5424729 -0.3192946 - 4 0.2705118 -0.0276478 - 5 0.1460104 0.9049199 - 6 0.0811903 0.3406258 -P 6 - 1 3.9458499 -0.0070521 - 2 1.2696386 -0.0525950 - 3 0.5424729 -0.0377345 - 4 0.2705118 0.3874773 - 5 0.1460104 0.5791672 - 6 0.0811903 0.1221817 -D 6 - 1 0.1775512307E+02 0.6633434386E-02 - 2 0.5112571484E+01 0.5958177963E-01 - 3 0.2010902367E+01 0.2401949582E+00 - 4 0.9190507280E+00 0.4648114679E+00 - 5 0.4573803079E+00 0.3434092326E+00 - 6 0.2348931731E+00 0.5389056980E-01 - -CHROMIUM -S 6 - 1 0.1278037523E+05 0.9163596280E-02 - 2 0.2343267809E+04 0.4936149294E-01 - 3 0.6555618898E+03 0.1685383049E+00 - 4 0.2252032023E+03 0.3705627997E+00 - 5 0.8745299358E+02 0.4164915298E+00 - 6 0.3601797222E+02 0.1303340841E+00 -S 6 - 1 961.9619397 -0.0132528 - 2 190.3973727 -0.0469917 - 3 59.1753615 -0.0337854 - 4 22.7668945 0.2502418 - 5 9.8876778 0.5951173 - 6 4.5322462 0.2407062 -P 6 - 1 961.9619397 0.0037597 - 2 190.3973727 0.0376794 - 3 59.1753615 0.1738967 - 4 22.7668945 0.4180364 - 5 9.8876778 0.4258595 - 6 4.5322462 0.1017083 -S 6 - 1 41.3183080 -0.0079431 - 2 11.8975691 -0.0710026 - 3 4.6796118 -0.1785027 - 4 2.1387416 0.1510635 - 5 1.0643790 0.7354915 - 6 0.5466247 0.2760593 -P 6 - 1 41.3183080 -0.0071394 - 2 11.8975691 -0.0182928 - 3 4.6796118 0.0762162 - 4 2.1387416 0.4145099 - 5 1.0643790 0.4889621 - 6 0.5466247 0.1058817 -S 6 - 1 4.1813721 0.0037751 - 2 1.3454215 -0.0558596 - 3 0.5748524 -0.3192946 - 4 0.2866583 -0.0276478 - 5 0.1547256 0.9049199 - 6 0.0860365 0.3406258 -P 6 - 1 4.1813721 -0.0070521 - 2 1.3454215 -0.0525950 - 3 0.5748524 -0.0377345 - 4 0.2866583 0.3874773 - 5 0.1547256 0.5791672 - 6 0.0860365 0.1221817 -D 6 - 1 0.2540054323E+02 0.6633434386E-02 - 2 0.7314063241E+01 0.5958177963E-01 - 3 0.2876804194E+01 0.2401949582E+00 - 4 0.1314797293E+01 0.4648114679E+00 - 5 0.6543299215E+00 0.3434092326E+00 - 6 0.3360390223E+00 0.5389056980E-01 - -MANGANESE -S 6 - 1 0.1386759465E+05 0.9163596280E-02 - 2 0.2542608299E+04 0.4936149294E-01 - 3 0.7113301755E+03 0.1685383049E+00 - 4 0.2443611136E+03 0.3705627997E+00 - 5 0.9489257116E+02 0.4164915298E+00 - 6 0.3908200111E+02 0.1303340841E+00 -S 6 - 1 1057.8461930 -0.0132528 - 2 209.3753687 -0.0469917 - 3 65.0737085 -0.0337854 - 4 25.0362012 0.2502418 - 5 10.8732392 0.5951173 - 6 4.9840011 0.2407062 -P 6 - 1 1057.8461930 0.0037597 - 2 209.3753687 0.0376794 - 3 65.0737085 0.1738967 - 4 25.0362012 0.4180364 - 5 10.8732392 0.4258595 - 6 4.9840011 0.1017083 -S 6 - 1 46.1240007 -0.0079431 - 2 13.2813639 -0.0710026 - 3 5.2238929 -0.1785027 - 4 2.3874966 0.1510635 - 5 1.1881759 0.7354915 - 6 0.6102021 0.2760593 -P 6 - 1 46.1240007 -0.0071394 - 2 13.2813639 -0.0182928 - 3 5.2238929 0.0762162 - 4 2.3874966 0.4145099 - 5 1.1881759 0.4889621 - 6 0.6102021 0.1058817 -S 6 - 1 3.7171545 0.0037751 - 2 1.1960522 -0.0558596 - 3 0.5110320 -0.3192946 - 4 0.2548334 -0.0276478 - 5 0.1375479 0.9049199 - 6 0.0764847 0.3406258 -P 6 - 1 3.7171545 -0.0070521 - 2 1.1960522 -0.0525950 - 3 0.5110320 -0.0377345 - 4 0.2548334 0.3874773 - 5 0.1375479 0.5791672 - 6 0.0764847 0.1221817 -D 6 - 1 0.3249986195E+02 0.6633434386E-02 - 2 0.9358305588E+01 0.5958177963E-01 - 3 0.3680855890E+01 0.2401949582E+00 - 4 0.1682276246E+01 0.4648114679E+00 - 5 0.8372117055E+00 0.3434092326E+00 - 6 0.4299601680E+00 0.5389056980E-01 - -IRON -S 6 - 1 0.1501096599E+05 0.9163596280E-02 - 2 0.2752244183E+04 0.4936149294E-01 - 3 0.7699787412E+03 0.1685383049E+00 - 4 0.2645084788E+03 0.3705627997E+00 - 5 0.1027163826E+03 0.4164915298E+00 - 6 0.4230427873E+02 0.1303340841E+00 -S 6 - 1 1160.4713000 -0.0132528 - 2 229.6875558 -0.0469917 - 3 71.3867211 -0.0337854 - 4 27.4650447 0.2502418 - 5 11.9280876 0.5951173 - 6 5.4675153 0.2407062 -P 6 - 1 1160.4713000 0.0037597 - 2 229.6875558 0.0376794 - 3 71.3867211 0.1738967 - 4 27.4650447 0.4180364 - 5 11.9280876 0.4258595 - 6 5.4675153 0.1017083 -S 6 - 1 51.1940064 -0.0079431 - 2 14.7412674 -0.0710026 - 3 5.7981096 -0.1785027 - 4 2.6499331 0.1510635 - 5 1.3187816 0.7354915 - 6 0.6772762 0.2760593 -P 6 - 1 51.1940064 -0.0071394 - 2 14.7412674 -0.0182928 - 3 5.7981096 0.0762162 - 4 2.6499331 0.4145099 - 5 1.3187816 0.4889621 - 6 0.6772762 0.1058817 -S 6 - 1 3.2802438 0.0037751 - 2 1.0554694 -0.0558596 - 3 0.4509658 -0.3192946 - 4 0.2248805 -0.0276478 - 5 0.1213806 0.9049199 - 6 0.0674947 0.3406258 -P 6 - 1 3.2802438 -0.0070521 - 2 1.0554694 -0.0525950 - 3 0.4509658 -0.0377345 - 4 0.2248805 0.3874773 - 5 0.1213806 0.5791672 - 6 0.0674947 0.1221817 -D 6 - 1 0.3839775750E+02 0.6633434386E-02 - 2 0.1105659923E+02 0.5958177963E-01 - 3 0.4348837299E+01 0.2401949582E+00 - 4 0.1987566453E+01 0.4648114679E+00 - 5 0.9891442645E+00 0.3434092326E+00 - 6 0.5079869660E+00 0.5389056980E-01 - -COBALT -S 6 - 1 0.1615071939E+05 0.9163596280E-02 - 2 0.2961216722E+04 0.4936149294E-01 - 3 0.8284417269E+03 0.1685383049E+00 - 4 0.2845920923E+03 0.3705627997E+00 - 5 0.1105154375E+03 0.4164915298E+00 - 6 0.4551636020E+02 0.1303340841E+00 -S 6 - 1 1263.2778410 -0.0132528 - 2 250.0356532 -0.0469917 - 3 77.7108947 -0.0337854 - 4 29.8981822 0.2502418 - 5 12.9848009 0.5951173 - 6 5.9518843 0.2407062 -P 6 - 1 1263.2778410 0.0037597 - 2 250.0356532 0.0376794 - 3 77.7108947 0.1738967 - 4 29.8981822 0.4180364 - 5 12.9848009 0.4258595 - 6 5.9518843 0.1017083 -S 6 - 1 56.7770745 -0.0079431 - 2 16.3489068 -0.0710026 - 3 6.4304344 -0.1785027 - 4 2.9389271 0.1510635 - 5 1.4626041 0.7354915 - 6 0.7511380 0.2760593 -P 6 - 1 56.7770745 -0.0071394 - 2 16.3489068 -0.0182928 - 3 6.4304344 0.0762162 - 4 2.9389271 0.4145099 - 5 1.4626041 0.4889621 - 6 0.7511380 0.1058817 -S 6 - 1 3.2802438 0.0037751 - 2 1.0554694 -0.0558596 - 3 0.4509658 -0.3192946 - 4 0.2248805 -0.0276478 - 5 0.1213806 0.9049199 - 6 0.0674947 0.3406258 -P 6 - 1 3.2802438 -0.0070521 - 2 1.0554694 -0.0525950 - 3 0.4509658 -0.0377345 - 4 0.2248805 0.3874773 - 5 0.1213806 0.5791672 - 6 0.0674947 0.1221817 -D 6 - 1 0.4589982603E+02 0.6633434386E-02 - 2 0.1321681302E+02 0.5958177963E-01 - 3 0.5198503467E+01 0.2401949582E+00 - 4 0.2375892770E+01 0.4648114679E+00 - 5 0.1182401073E+01 0.3434092326E+00 - 6 0.6072363305E+00 0.5389056980E-01 - -NICKEL -S 6 - 1 0.1742087786E+05 0.9163596280E-02 - 2 0.3194098886E+04 0.4936149294E-01 - 3 0.8935937642E+03 0.1685383049E+00 - 4 0.3069735755E+03 0.3705627997E+00 - 5 0.1192068223E+03 0.4164915298E+00 - 6 0.4909595247E+02 0.1303340841E+00 -S 6 - 1 1377.5878530 -0.0132528 - 2 272.6605878 -0.0469917 - 3 84.7427075 -0.0337854 - 4 32.6035741 0.2502418 - 5 14.1597544 0.5951173 - 6 6.4904515 0.2407062 -P 6 - 1 1377.5878530 0.0037597 - 2 272.6605878 0.0376794 - 3 84.7427075 0.1738967 - 4 32.6035741 0.4180364 - 5 14.1597544 0.4258595 - 6 6.4904515 0.1017083 -S 6 - 1 61.8667399 -0.0079431 - 2 17.8144713 -0.0710026 - 3 7.0068776 -0.1785027 - 4 3.2023812 0.1510635 - 5 1.5937163 0.7354915 - 6 0.8184722 0.2760593 -P 6 - 1 61.8667399 -0.0071394 - 2 17.8144713 -0.0182928 - 3 7.0068776 0.0762162 - 4 3.2023812 0.4145099 - 5 1.5937163 0.4889621 - 6 0.8184722 0.1058817 -S 6 - 1 3.4952858 0.0037751 - 2 1.1246625 -0.0558596 - 3 0.4805297 -0.3192946 - 4 0.2396229 -0.0276478 - 5 0.1293379 0.9049199 - 6 0.0719195 0.3406258 -P 6 - 1 3.4952858 -0.0070521 - 2 1.1246625 -0.0525950 - 3 0.4805297 -0.0377345 - 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3 11.9644129 0.0762162 - 4 5.4681434 0.4145099 - 5 2.7213091 0.4889621 - 6 1.3975611 0.1058817 -S 6 - 1 6.7289712 0.0037751 - 2 2.1651511 -0.0558596 - 3 0.9250947 -0.3192946 - 4 0.4613115 -0.0276478 - 5 0.2489957 0.9049199 - 6 0.1384562 0.3406258 -P 6 - 1 6.7289712 -0.0070521 - 2 2.1651511 -0.0525950 - 3 0.9250947 -0.0377345 - 4 0.4613115 0.3874773 - 5 0.2489957 0.5791672 - 6 0.1384562 0.1221817 -D 6 - 1 0.1056389548E+03 0.6633434386E-02 - 2 0.3041864061E+02 0.5958177963E-01 - 3 0.1196441294E+02 0.2401949582E+00 - 4 0.5468143358E+01 0.4648114679E+00 - 5 0.2721309082E+01 0.3434092326E+00 - 6 0.1397561098E+01 0.5389056980E-01 - -BROMINE -S 6 - 1 0.2727566077E+05 0.9163596280E-02 - 2 0.5000962544E+04 0.4936149294E-01 - 3 0.1399089103E+04 0.1685383049E+00 - 4 0.4806248674E+03 0.3705627997E+00 - 5 0.1866407005E+03 0.4164915298E+00 - 6 0.7686894743E+02 0.1303340841E+00 -S 6 - 1 2279.4263980 -0.0132528 - 2 451.1579717 -0.0469917 - 3 140.2195613 -0.0337854 - 4 53.9475194 0.2502418 - 5 23.4294444 0.5951173 - 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1 0.0263000 1.0000000 - -SCANDIUM -S 3 - 1 3.7170000 -0.3926292 - 2 1.0970000 0.7147339 - 3 0.4164000 0.5509400 -S 4 - 1 3.7170000 0.2197446 - 2 1.0970000 -0.4546067 - 3 0.4164000 -0.6938181 - 4 0.0761000 1.1260172 -S 1 - 1 0.0284000 1.0000000 -P 3 - 1 10.4000000 -0.0492615 - 2 1.3110000 0.6071965 - 3 0.4266000 0.4917582 -P 1 - 1 0.0470000 1.0000000 -P 1 - 1 0.0140000 1.0000000 -D 4 - 1 15.1300000 0.0379291 - 2 4.2050000 0.1738360 - 3 1.3030000 0.4268057 - 4 0.3680000 0.6238539 -D 1 - 1 0.0812000 1.0000000 - -TITANIUM -S 3 - 1 4.3720000 -0.3637098 - 2 1.0980000 0.8184533 - 3 0.4178000 0.4184526 -S 4 - 1 4.3720000 0.2049027 - 2 1.0980000 -0.5575413 - 3 0.4178000 -0.5893652 - 4 0.0872000 1.1451661 -S 1 - 1 0.0314000 1.0000000 -P 3 - 1 12.5200000 -0.0456908 - 2 1.4910000 0.6203313 - 3 0.4859000 0.4765329 -P 1 - 1 0.0530000 1.0000000 -P 1 - 1 0.0160000 1.0000000 -D 4 - 1 20.2100000 0.0341682 - 2 5.4950000 0.1710006 - 3 1.6990000 0.4405849 - 4 0.4840000 0.6114246 -D 1 - 1 0.1157000 1.0000000 - -VANADIUM -S 3 - 1 4.5900000 -0.4277302 - 2 1.4930000 0.7069691 - 3 0.5570000 0.5895813 -S 4 - 1 4.5900000 0.2501081 - 2 1.4930000 -0.4697777 - 3 0.5570000 -0.7129415 - 4 0.0975000 1.1006569 -S 1 - 1 0.0342000 1.0000000 -P 3 - 1 13.7600000 -0.0482312 - 2 1.7120000 0.6141161 - 3 0.5587000 0.4838342 -P 1 - 1 0.0590000 1.0000000 -P 1 - 1 0.0180000 1.0000000 -D 4 - 1 25.7000000 0.0331033 - 2 6.5300000 0.1795753 - 3 2.0780000 0.4373062 - 4 0.6243000 0.5984860 -D 1 - 1 0.1542000 1.0000000 - -CHROMIUM -S 3 - 1 5.3610000 -0.3805689 - 2 1.4490000 0.7795625 - 3 0.5496000 0.4730777 -S 4 - 1 5.3610000 0.2203111 - 2 1.4490000 -0.5423391 - 3 0.5496000 -0.6047716 - 4 0.1052000 1.1136657 -S 1 - 1 0.0364000 1.0000000 -P 3 - 1 16.4200000 -0.0461397 - 2 1.9140000 0.6109965 - 3 0.6241000 0.4859635 -P 1 - 1 0.0630000 1.0000000 -P 1 - 1 0.0190000 1.0000000 -D 4 - 1 28.9500000 0.0337787 - 2 7.7080000 0.1780345 - 3 2.4950000 0.4370008 - 4 0.7655000 0.5941795 -D 1 - 1 0.1889000 1.0000000 - -MANGANESE -S 3 - 1 5.9140000 -0.3764508 - 2 1.6050000 0.7724789 - 3 0.6260000 0.4769346 -S 4 - 1 5.9140000 0.2119966 - 2 1.6050000 -0.5199472 - 3 0.6260000 -0.5857681 - 4 0.1115000 1.1003964 -S 1 - 1 0.0380000 1.0000000 -P 3 - 1 18.2000000 -0.0447901 - 2 2.1410000 0.6260311 - 3 0.7009000 0.4696329 -P 1 - 1 0.0690000 1.0000000 -P 1 - 1 0.0210000 1.0000000 -D 4 - 1 32.2700000 0.0341580 - 2 8.8750000 0.1761105 - 3 2.8900000 0.4394298 - 4 0.8761000 0.5943271 -D 1 - 1 0.2120000 1.0000000 - -IRON -S 3 - 1 6.4220000 -0.3927882 - 2 1.8260000 0.7712643 - 3 0.7135000 0.4920228 -S 4 - 1 6.4220000 0.1786877 - 2 1.8260000 -0.4194032 - 3 0.7135000 -0.4568185 - 4 0.1021000 1.1035048 -S 1 - 1 0.0363000 1.0000000 -P 3 - 1 19.4800000 -0.0470282 - 2 2.3890000 0.6248841 - 3 0.7795000 0.4722542 -P 1 - 1 0.0740000 1.0000000 -P 1 - 1 0.0220000 1.0000000 -D 4 - 1 37.0800000 0.0329000 - 2 10.1000000 0.1787418 - 3 3.2200000 0.4487657 - 4 0.9628000 0.5876361 -D 1 - 1 0.2262000 1.0000000 - -COBALT -S 3 - 1 7.1760000 -0.3856734 - 2 2.0090000 0.7453116 - 3 0.8055000 0.5091819 -S 4 - 1 7.1760000 0.1736161 - 2 2.0090000 -0.3970442 - 3 0.8055000 -0.4630622 - 4 0.1070000 1.0899654 -S 1 - 1 0.0375000 1.0000000 -P 3 - 1 21.3900000 -0.0480413 - 2 2.6500000 0.6222337 - 3 0.8619000 0.4758042 -P 1 - 1 0.0800000 1.0000000 -P 1 - 1 0.0230000 1.0000000 -D 4 - 1 39.2500000 0.0361541 - 2 10.7800000 0.1896744 - 3 3.4960000 0.4524981 - 4 1.0660000 0.5710427 -D 1 - 1 0.2606000 1.0000000 - -NICKEL -S 3 - 1 7.6200000 -0.4082550 - 2 2.2940000 0.7455308 - 3 0.8760000 0.5325721 -S 4 - 1 7.6200000 0.1872591 - 2 2.2940000 -0.3966964 - 3 0.8760000 -0.4954003 - 4 0.1153000 1.0844343 -S 1 - 1 0.0396000 1.0000000 -P 3 - 1 23.6600000 -0.0481558 - 2 2.8930000 0.6258473 - 3 0.9435000 0.4715158 -P 1 - 1 0.0840000 1.0000000 -P 1 - 1 0.0240000 1.0000000 -D 4 - 1 42.7200000 0.0372699 - 2 11.7600000 0.1956103 - 3 3.8170000 0.4561273 - 4 1.1690000 0.5621587 -D 1 - 1 0.2836000 1.0000000 - -COPPER -S 3 - 1 8.1760000 -0.4210260 - 2 2.5680000 0.7385924 - 3 0.9587000 0.5525692 -S 4 - 1 8.1760000 0.1787665 - 2 2.5680000 -0.3592273 - 3 0.9587000 -0.4704825 - 4 0.1153000 1.0807407 -S 1 - 1 0.0396000 1.0000000 -P 3 - 1 25.6300000 -0.0489173 - 2 3.1660000 0.6272854 - 3 1.0230000 0.4716188 -P 1 - 1 0.0860000 1.0000000 -P 1 - 1 0.0240000 1.0000000 -D 4 - 1 41.3400000 0.0465424 - 2 11.4200000 0.2227824 - 3 3.8390000 0.4539059 - 4 1.2300000 0.5314769 -D 1 - 1 0.3102000 1.0000000 - -RUBIDIUM -S 3 - 1 1.4570000 -1.0617406 - 2 0.9400000 1.1722125 - 3 0.2706000 0.7437008 -S 4 - 1 1.4570000 0.5052174 - 2 0.9400000 -0.5718404 - 3 0.2706000 -0.6835308 - 4 0.0366000 1.1136477 -S 1 - 1 0.0155000 1.0000000 -P 3 - 1 3.3000000 -0.0729417 - 2 0.5985000 0.6321782 - 3 0.2067000 0.4707426 -P 2 - 1 0.1947000 -0.1250552 - 2 0.0318000 1.0438206 -P 1 - 1 0.0124000 1.0000000 - -STRONTIUM -S 3 - 1 1.6480000 -0.9519879 - 2 1.0030000 1.0869857 - 3 0.3106000 0.7203160 -S 4 - 1 1.6480000 0.7914337 - 2 1.0030000 -0.9434046 - 3 0.3106000 -1.3043063 - 4 0.1099000 0.9046869 -S 1 - 1 0.0292000 1.0000000 -P 3 - 1 3.5520000 -0.0886461 - 2 0.6975000 0.6661857 - 3 0.2480000 0.4390705 -P 2 - 1 0.2735000 -0.1787470 - 2 0.0570000 1.0766134 -P 1 - 1 0.0222000 1.0000000 - -YTTRIUM -S 3 - 1 1.7510000 -1.1617905 - 2 1.1430000 1.2958877 - 3 0.3581000 0.7115125 -S 4 - 1 1.7510000 0.9683123 - 2 1.1430000 -1.1346367 - 3 0.3581000 -1.1914054 - 4 0.1058000 0.9281063 -S 1 - 1 0.0318000 1.0000000 -P 3 - 1 3.8840000 -0.0820601 - 2 0.7660000 0.6756413 - 3 0.2890000 0.4195482 -P 2 - 1 0.2896000 -0.1501080 - 2 0.0629000 1.0686926 -P 1 - 1 0.0223000 1.0000000 -D 3 - 1 1.5230000 0.1074843 - 2 0.5634000 0.4563954 - 3 0.1834000 0.6039855 -D 1 - 1 0.0569000 1.0000000 - -ZIRCONIUM -S 3 - 1 1.9760000 -0.9206745 - 2 1.1540000 1.0929033 - 3 0.3910000 0.6795621 -S 4 - 1 1.9760000 0.7506060 - 2 1.1540000 -0.9810826 - 3 0.3910000 -1.0225151 - 4 0.1001000 1.0860038 -S 1 - 1 0.0334000 1.0000000 -P 3 - 1 4.1920000 -0.0942554 - 2 0.8764000 0.6783675 - 3 0.3263000 0.4246618 -P 2 - 1 0.2972000 -0.1527401 - 2 0.0724000 1.0777185 -P 1 - 1 0.0243000 1.0000000 -D 3 - 1 2.2690000 0.0599741 - 2 0.7855000 0.4734158 - 3 0.2615000 0.6117178 -D 1 - 1 0.0802000 1.0000000 - -NIOBIUM -S 3 - 1 2.1820000 -0.8846144 - 2 1.2090000 1.1033775 - 3 0.4165000 0.6298776 -S 4 - 1 2.1820000 0.7790287 - 2 1.2090000 -1.0752788 - 3 0.4165000 -1.1506014 - 4 0.1454000 0.9969155 -S 1 - 1 0.0392000 1.0000000 -P 3 - 1 4.5190000 -0.0817303 - 2 0.9406000 0.6995115 - 3 0.3492000 0.3980996 -P 2 - 1 0.4106000 -0.1212176 - 2 0.0752000 1.0480477 -P 1 - 1 0.0247000 1.0000000 -D 3 - 1 3.4660000 0.0315983 - 2 0.9938000 0.4834306 - 3 0.3350000 0.6164893 -D 1 - 1 0.1024000 1.0000000 - -MOLYBDENUM -S 3 - 1 2.3610000 -0.9121760 - 2 1.3090000 1.1477453 - 3 0.4500000 0.6097109 -S 4 - 1 2.3610000 0.8139259 - 2 1.3090000 -1.1360084 - 3 0.4500000 -1.1611592 - 4 0.1681000 1.0064786 -S 1 - 1 0.0423000 1.0000000 -P 3 - 1 4.8950000 -0.0908258 - 2 1.0440000 0.7042899 - 3 0.3877000 0.3973179 -P 2 - 1 0.4995000 -0.1081945 - 2 0.0780000 1.0368093 -P 1 - 1 0.0247000 1.0000000 -D 3 - 1 2.9930000 0.0527063 - 2 1.0630000 0.5003907 - 3 0.3721000 0.5794024 -D 1 - 1 0.1178000 1.0000000 - -TECHNETIUM -S 3 - 1 2.3420000 -1.4911782 - 2 1.6340000 1.6749043 - 3 0.5094000 0.6573006 -S 4 - 1 2.3420000 1.3523997 - 2 1.6340000 -1.6216301 - 3 0.5094000 -1.1463770 - 4 0.1706000 0.9859190 -S 1 - 1 0.0435000 1.0000000 -P 3 - 1 5.2780000 -0.0995419 - 2 1.1560000 0.7081544 - 3 0.4302000 0.3973571 -P 2 - 1 0.4767000 -0.0973127 - 2 0.0895000 1.0404862 -P 1 - 1 0.0246000 1.0000000 -D 3 - 1 4.6320000 0.0268724 - 2 1.2790000 0.5073089 - 3 0.4425000 0.5911381 -D 1 - 1 0.1364000 1.0000000 - -RUTHENIUM -S 3 - 1 2.5650000 -1.0431056 - 2 1.5080000 1.3314786 - 3 0.5129000 0.5613065 -S 4 - 1 2.5650000 0.8770128 - 2 1.5080000 -1.2634660 - 3 0.5129000 -0.8384987 - 4 0.1362000 1.0637773 -S 1 - 1 0.0417000 1.0000000 -P 3 - 1 4.8590000 -0.0945755 - 2 1.2190000 0.7434798 - 3 0.4413000 0.3668144 -P 2 - 1 0.5725000 -0.0880864 - 2 0.0830000 1.0283970 -P 1 - 1 0.0250000 1.0000000 -D 3 - 1 4.1950000 0.0485729 - 2 1.3770000 0.5105223 - 3 0.4828000 0.5730028 -D 1 - 1 0.1501000 1.0000000 - -RHODIUM -S 3 - 1 2.6460000 -1.3554084 - 2 1.7510000 1.6112233 - 3 0.5713000 0.5893814 -S 4 - 1 2.6460000 1.1472137 - 2 1.7510000 -1.4943525 - 3 0.5713000 -0.8589704 - 4 0.1438000 1.0297241 -S 1 - 1 0.0428000 1.0000000 -P 3 - 1 5.4400000 -0.0987699 - 2 1.3290000 0.7433595 - 3 0.4845000 0.3668462 -P 2 - 1 0.6595000 -0.0838056 - 2 0.0869000 1.0244841 -P 1 - 1 0.0257000 1.0000000 -D 3 - 1 3.6690000 0.0760059 - 2 1.4230000 0.5158852 - 3 0.5091000 0.5436585 -D 1 - 1 0.1610000 1.0000000 - -PALLADIUM -S 3 - 1 2.7870000 -1.6102393 - 2 1.9650000 1.8489842 - 3 0.6243000 0.6037492 -S 4 - 1 2.7870000 1.3540775 - 2 1.9650000 -1.6780848 - 3 0.6243000 -0.8559381 - 4 0.1496000 1.0200299 -S 1 - 1 0.0436000 1.0000000 -P 3 - 1 5.9990000 -0.1034910 - 2 1.4430000 0.7456952 - 3 0.5264000 0.3656494 -P 2 - 1 0.7368000 0.0763285 - 2 0.0899000 0.9740065 -P 1 - 1 0.0262000 1.0000000 -D 3 - 1 6.0910000 0.0376146 - 2 1.7190000 0.5200479 - 3 0.6056000 0.5706071 -D 1 - 1 0.1883000 1.0000000 - -SILVER -S 3 - 1 2.9500000 -1.7910564 - 2 2.1490000 2.0244570 - 3 0.6684000 0.6072839 -S 4 - 1 2.9500000 1.0141125 - 2 2.1490000 -1.2413971 - 3 0.6684000 -0.4901427 - 4 0.0997000 1.1128375 -S 1 - 1 0.0347000 1.0000000 -P 3 - 1 6.5530000 -0.1079117 - 2 1.5650000 0.7403645 - 3 0.5748000 0.3721008 -P 2 - 1 0.9085000 -0.0418371 - 2 0.0833000 1.0087586 -P 1 - 1 0.0252000 1.0000000 -D 3 - 1 3.3910000 0.1396938 - 2 1.5990000 0.4744421 - 3 0.6282000 0.5156311 -D 1 - 1 0.2108000 1.0000000 - -CESIUM -S 3 - 1 0.8709000 -1.1604798 - 2 0.5393000 1.4198515 - 3 0.1724000 0.5872905 -S 4 - 1 0.8709000 0.8237727 - 2 0.5393000 -1.0709181 - 3 0.1724000 -0.9085122 - 4 0.0393000 1.0774049 -S 1 - 1 0.0151000 1.0000000 -P 3 - 1 1.4680000 -0.1321033 - 2 0.4134000 0.6572410 - 3 0.1536000 0.4756456 -P 2 - 1 0.1458000 -0.1680556 - 2 0.0279000 1.0665746 -P 1 - 1 0.0113000 1.0000000 - -BARIUM -S 3 - 1 0.8699000 -2.2549747 - 2 0.6676000 2.5145786 - 3 0.1982000 0.5775184 -S 4 - 1 0.8699000 2.0391383 - 2 0.6676000 -2.3717712 - 3 0.1982000 -1.2758006 - 4 0.0823000 1.1703346 -S 1 - 1 0.0231000 1.0000000 -P 3 - 1 1.6050000 -0.1626403 - 2 0.4790000 0.6971289 - 3 0.1818000 0.4505107 -P 2 - 1 0.1804000 -0.2642537 - 2 0.0476000 1.1347212 -P 1 - 1 0.0192000 1.0000000 - -LANTHANUM -S 3 - 1 0.9167000 -3.0240751 - 2 0.7427000 3.2971476 - 3 0.2237000 0.5513542 -S 4 - 1 0.9167000 2.6910243 - 2 0.7427000 -3.0474363 - 3 0.2237000 -1.1030211 - 4 0.0792000 1.1941863 -S 1 - 1 0.0239000 1.0000000 -P 3 - 1 1.5540000 -0.1817168 - 2 0.5622000 0.6632226 - 3 0.2239000 0.5029782 -P 2 - 1 0.2125000 -0.1968810 - 2 0.0483000 1.0907542 -P 1 - 1 0.0179000 1.0000000 -D 2 - 1 0.4524000 0.4468051 - 2 0.1602000 0.6543493 -D 1 - 1 0.0531000 1.0000000 - -TANTALUM -S 3 - 1 2.0440000 -1.3104779 - 2 1.2670000 1.6579925 - 3 0.4157000 0.4848337 -S 4 - 1 2.0440000 1.1897315 - 2 1.2670000 -1.6650462 - 3 0.4157000 -1.0563335 - 4 0.1671000 1.1840652 -S 1 - 1 0.0482000 1.0000000 -P 3 - 1 2.5650000 -0.2917238 - 2 1.2290000 0.7570649 - 3 0.4244000 0.5240081 -P 2 - 1 0.4360000 -0.1513014 - 2 0.0840000 1.0613123 -P 1 - 1 0.0280000 1.0000000 -D 2 - 1 0.8948000 0.4731072 - 2 0.2989000 0.6399200 -D 1 - 1 0.0935000 1.0000000 - -TUNGSTEN -S 3 - 1 2.1370000 -1.3916151 - 2 1.3470000 1.7510261 - 3 0.4366000 0.4694647 -S 4 - 1 2.1370000 1.2985088 - 2 1.3470000 -1.8102429 - 3 0.4366000 -1.0844531 - 4 0.1883000 1.2580618 -S 1 - 1 0.0518000 1.0000000 -P 3 - 1 3.0050000 -0.2405563 - 2 1.2280000 0.7364092 - 3 0.4415000 0.4881487 -P 2 - 1 0.4010000 -0.1497499 - 2 0.0900000 1.0707463 -P 1 - 1 0.0280000 1.0000000 -D 2 - 1 0.9519000 0.4985265 - 2 0.3270000 0.6111110 -D 1 - 1 0.1054000 1.0000000 - -RHENIUM -S 3 - 1 2.1850000 -1.6223730 - 2 1.4510000 1.9938647 - 3 0.4585000 0.4531166 -S 4 - 1 2.1850000 1.5459752 - 2 1.4510000 -2.0758927 - 3 0.4585000 -1.1922396 - 4 0.2314000 1.2272864 -S 1 - 1 0.0566000 1.0000000 -P 3 - 1 3.3580000 -0.2318667 - 2 1.2710000 0.7458683 - 3 0.4644000 0.4632686 -P 2 - 1 0.4960000 -0.1311370 - 2 0.0890000 1.0503671 -P 1 - 1 0.0280000 1.0000000 -D 2 - 1 1.1160000 0.4689888 - 2 0.4267000 0.6209591 -D 1 - 1 0.1378000 1.0000000 - -OSMIUM -S 3 - 1 2.2220000 -1.6538036 - 2 1.4960000 2.0670297 - 3 0.4774000 0.4232017 -S 4 - 1 2.2220000 1.6046968 - 2 1.4960000 -2.2120386 - 3 0.4774000 -1.1301209 - 4 0.2437000 1.2654553 -S 1 - 1 0.0583000 1.0000000 -P 3 - 1 2.5180000 -0.4177345 - 2 1.4600000 0.9434947 - 3 0.4923000 0.4672976 -P 2 - 1 0.5100000 -0.1490279 - 2 0.0980000 1.0603616 -P 1 - 1 0.0290000 1.0000000 -D 2 - 1 1.1830000 0.4838470 - 2 0.4492000 0.6079573 -D 1 - 1 0.1463000 1.0000000 - -IRIDIUM -S 3 - 1 2.3500000 -1.6784642 - 2 1.5820000 2.0952553 - 3 0.5018000 0.4162934 -S 4 - 1 2.3500000 1.6464467 - 2 1.5820000 -2.2748150 - 3 0.5018000 -1.0494357 - 4 0.2500000 1.2167791 -S 1 - 1 0.0598000 1.0000000 -P 3 - 1 2.7920000 -0.3889212 - 2 1.5410000 0.9077516 - 3 0.5285000 0.4691443 -P 2 - 1 0.5100000 -0.1170669 - 2 0.0980000 1.0489002 -P 1 - 1 0.0290000 1.0000000 -D 2 - 1 1.2400000 0.5087022 - 2 0.4647000 0.5862102 -D 1 - 1 0.1529000 1.0000000 - -PLATINUM -S 3 - 1 2.5470000 -1.4739175 - 2 1.6140000 1.9115719 - 3 0.5167000 0.3922319 -S 4 - 1 2.5470000 1.4388166 - 2 1.6140000 -2.0911821 - 3 0.5167000 -1.0921315 - 4 0.2651000 1.3426596 -S 1 - 1 0.0580000 1.0000000 -P 3 - 1 2.9110000 -0.5247438 - 2 1.8360000 0.9671884 - 3 0.5982000 0.5438632 -P 2 - 1 0.6048000 -0.1061438 - 2 0.0996000 1.0383102 -P 1 - 1 0.0290000 1.0000000 -D 2 - 1 1.2430000 0.5598150 - 2 0.4271000 0.5511090 -D 1 - 1 0.1370000 1.0000000 - -GOLD -S 3 - 1 2.8090000 -1.2021556 - 2 1.5950000 1.6741578 - 3 0.5327000 0.3526593 -S 4 - 1 2.8090000 1.1608481 - 2 1.5950000 -1.8642846 - 3 0.5327000 -1.0356230 - 4 0.2826000 1.3064399 -S 1 - 1 0.0598000 1.0000000 -P 3 - 1 3.6840000 -0.2802681 - 2 1.6660000 0.7818398 - 3 0.5989000 0.4804776 -P 2 - 1 0.6838000 -0.0952078 - 2 0.0977000 1.0299147 -P 1 - 1 0.0279000 1.0000000 -D 2 - 1 1.2870000 0.5844273 - 2 0.4335000 0.5298161 -D 1 - 1 0.1396000 1.0000000 - - diff --git a/data/basis/vdz_sbkjc_ecp b/data/basis/vdz_sbkjc_ecp deleted file mode 100644 index 01166e73..00000000 --- a/data/basis/vdz_sbkjc_ecp +++ /dev/null @@ -1,1718 +0,0 @@ -HYDROGEN -S 2 - 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3 172.1950000 0.0864600 -P 3 - 1 65.3239000 0.2545000 - 2 27.0551000 0.4341900 - 3 11.7435000 0.3339000 -P 1 - 1 4.6938200 1.0000000 -P 2 - 1 1.9066700 0.5693600 - 2 0.7114450 0.2470200 -P 1 - 1 0.2325980 1.0000000 -P 1 - 1 0.0692990 1.0000000 -D 3 - 1 48.5439000 0.0309700 - 2 13.5490000 0.1619600 - 3 4.5162800 0.3781200 -D 1 - 1 1.4732900 1.0000000 -D 1 - 1 0.4148750 1.0000000 -D 1 - 1 0.1491000 1.0000000 -F 3 - 1 8.0267373 0.1737857 - 2 2.8785728 0.5973381 - 3 1.2326390 0.3929396 - - From ad8adda841043f78014104b82f4447d84bc17163 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Feb 2020 19:04:36 +0100 Subject: [PATCH 3/9] Documentation in configure --- configure | 14 + data/basis/00_README.rst | 7 +- data/basis/3-21g | 1917 + data/basis/4-31g | 231 + data/basis/6-31++g | 546 + data/basis/6-31++g_star | 579 + data/basis/6-31++g_star_star | 582 + data/basis/6-31+g | 542 + data/basis/6-31+g_star | 575 + data/basis/6-311++g_2d_2p | 748 + data/basis/6-311++g_3df_3pd | 708 + data/basis/6-311++g_star_star | 711 + data/basis/6-311+g_star | 717 + data/basis/6-311G_star | 1028 + data/basis/6-311G_star_star | 1032 + data/basis/6-311g | 978 + data/basis/6-311g_2df_2pd | 398 + data/basis/6-31g | 1468 + data/basis/6-31g_3df_3pd | 622 + data/basis/6-31g_star | 1536 + data/basis/6-31g_star_star | 1540 + data/basis/ano-rcc | 57235 ++++++++++++++++++++++++++ data/basis/ano2_ames | 863 + data/basis/ano_ames | 2176 + data/basis/apr-cc-pv_q+d_z | 1240 + data/basis/aug-cc-pcv5z | 1774 + data/basis/aug-cc-pcvdz | 974 + data/basis/aug-cc-pcvqz | 1803 + data/basis/aug-cc-pcvtz | 1369 + data/basis/aug-cc-pv5z | 8128 ++++ data/basis/aug-cc-pv6z | 1782 + data/basis/aug-cc-pvdz | 3719 ++ data/basis/aug-cc-pvqz | 6208 +++ data/basis/aug-cc-pvtz | 4799 +++ data/basis/aug-cc-pwcv5z | 6622 +++ data/basis/aug-cc-pwcvdz | 735 + data/basis/aug-cc-pwcvqz | 5290 +++ data/basis/aug-cc-pwcvtz | 3802 ++ data/basis/cc-pcv5z | 1747 + data/basis/cc-pcvdz | 994 + data/basis/cc-pcvqz | 1844 + data/basis/cc-pcvtz | 1407 + data/basis/cc-pv5z | 7912 ++++ data/basis/cc-pv6z | 1686 + data/basis/cc-pv8z | 245 + data/basis/cc-pv9z | 183 + data/basis/cc-pvdz | 3609 ++ data/basis/cc-pvqz | 6029 +++ data/basis/cc-pvtz | 4663 +++ data/basis/cc-pwcv5z | 6337 +++ data/basis/cc-pwcvdz | 662 + data/basis/cc-pwcvqz | 5039 +++ data/basis/cc-pwcvtz | 3605 ++ data/basis/d-aug-cc-pv5z | 738 + data/basis/d-aug-cc-pv6z | 583 + data/basis/d-aug-cc-pvdz | 322 + data/basis/d-aug-cc-pvqz | 575 + data/basis/d-aug-cc-pvtz | 435 + data/basis/def2-qzvp | 6646 +++ data/basis/def2-qzvpd | 5333 +++ data/basis/def2-qzvpp | 6878 ++++ data/basis/def2-qzvppd | 5481 +++ data/basis/def2-sv_p | 4189 ++ data/basis/def2-svp | 4279 ++ data/basis/def2-svpd | 3357 ++ data/basis/def2-tzvp | 5030 +++ data/basis/def2-tzvpd | 3982 ++ data/basis/def2-tzvpp | 5232 +++ data/basis/def2-tzvppd | 4142 ++ data/basis/install.py | 13 +- data/basis/jul-cc-pv_d+d_z | 862 + data/basis/jul-cc-pv_q+d_z | 1336 + data/basis/jul-cc-pv_t+d_z | 1094 + data/basis/jun-cc-pv_d+d_z | 830 + data/basis/jun-cc-pv_q+d_z | 1304 + data/basis/jun-cc-pv_t+d_z | 1062 + data/basis/lanl08 | 2773 ++ data/basis/lanl08+ | 518 + data/basis/lanl08d | 621 + data/basis/lanl08f | 1524 + data/basis/m6-31g | 509 + data/basis/may-cc-pv_q+d_z | 1272 + data/basis/may-cc-pv_t+d_z | 1030 + data/basis/midi_bang | 296 + data/basis/midi_huzinaga | 387 + data/basis/mini | 350 + data/basis/pv6z | 331 + data/basis/pv7z | 870 + data/basis/pvdz_ahlrichs | 1132 + data/basis/sto-2g | 1334 + data/basis/sto-3g | 1738 + data/basis/sto-3g_star | 206 + data/basis/sto-4g | 2142 + data/basis/sto-5g | 2546 ++ data/basis/sto-6g | 2950 ++ ocaml/Gto.ml | 2 +- ocaml/Input_determinants_by_hand.ml | 2 - ocaml/qp_create_ezfio.ml | 29 +- ocaml/qp_set_mo_class.ml | 5 - ocaml/qp_tunnel.ml | 5 - 100 files changed, 257184 insertions(+), 51 deletions(-) create mode 100644 data/basis/3-21g create mode 100644 data/basis/4-31g create mode 100644 data/basis/6-31++g create mode 100644 data/basis/6-31++g_star create mode 100644 data/basis/6-31++g_star_star create mode 100644 data/basis/6-31+g create mode 100644 data/basis/6-31+g_star create mode 100644 data/basis/6-311++g_2d_2p create mode 100644 data/basis/6-311++g_3df_3pd create mode 100644 data/basis/6-311++g_star_star create mode 100644 data/basis/6-311+g_star create mode 100644 data/basis/6-311G_star create mode 100644 data/basis/6-311G_star_star create mode 100644 data/basis/6-311g create mode 100644 data/basis/6-311g_2df_2pd create mode 100644 data/basis/6-31g create mode 100644 data/basis/6-31g_3df_3pd create mode 100644 data/basis/6-31g_star create mode 100644 data/basis/6-31g_star_star create mode 100644 data/basis/ano-rcc create mode 100644 data/basis/ano2_ames create mode 100644 data/basis/ano_ames create mode 100644 data/basis/apr-cc-pv_q+d_z create mode 100644 data/basis/aug-cc-pcv5z create mode 100644 data/basis/aug-cc-pcvdz create mode 100644 data/basis/aug-cc-pcvqz create mode 100644 data/basis/aug-cc-pcvtz create mode 100644 data/basis/aug-cc-pv5z create mode 100644 data/basis/aug-cc-pv6z create mode 100644 data/basis/aug-cc-pvdz create mode 100644 data/basis/aug-cc-pvqz create mode 100644 data/basis/aug-cc-pvtz create mode 100644 data/basis/aug-cc-pwcv5z create mode 100644 data/basis/aug-cc-pwcvdz create mode 100644 data/basis/aug-cc-pwcvqz create mode 100644 data/basis/aug-cc-pwcvtz create mode 100644 data/basis/cc-pcv5z create mode 100644 data/basis/cc-pcvdz create mode 100644 data/basis/cc-pcvqz create mode 100644 data/basis/cc-pcvtz create mode 100644 data/basis/cc-pv5z create mode 100644 data/basis/cc-pv6z create mode 100644 data/basis/cc-pv8z create mode 100644 data/basis/cc-pv9z create mode 100644 data/basis/cc-pvdz create mode 100644 data/basis/cc-pvqz create mode 100644 data/basis/cc-pvtz create mode 100644 data/basis/cc-pwcv5z create mode 100644 data/basis/cc-pwcvdz create mode 100644 data/basis/cc-pwcvqz create mode 100644 data/basis/cc-pwcvtz create mode 100644 data/basis/d-aug-cc-pv5z create mode 100644 data/basis/d-aug-cc-pv6z create mode 100644 data/basis/d-aug-cc-pvdz create mode 100644 data/basis/d-aug-cc-pvqz create mode 100644 data/basis/d-aug-cc-pvtz create mode 100644 data/basis/def2-qzvp create mode 100644 data/basis/def2-qzvpd create mode 100644 data/basis/def2-qzvpp create mode 100644 data/basis/def2-qzvppd create mode 100644 data/basis/def2-sv_p create mode 100644 data/basis/def2-svp create mode 100644 data/basis/def2-svpd create mode 100644 data/basis/def2-tzvp create mode 100644 data/basis/def2-tzvpd create mode 100644 data/basis/def2-tzvpp create mode 100644 data/basis/def2-tzvppd create mode 100644 data/basis/jul-cc-pv_d+d_z create mode 100644 data/basis/jul-cc-pv_q+d_z create mode 100644 data/basis/jul-cc-pv_t+d_z create mode 100644 data/basis/jun-cc-pv_d+d_z create mode 100644 data/basis/jun-cc-pv_q+d_z create mode 100644 data/basis/jun-cc-pv_t+d_z create mode 100644 data/basis/lanl08 create mode 100644 data/basis/lanl08+ create mode 100644 data/basis/lanl08d create mode 100644 data/basis/lanl08f create mode 100644 data/basis/m6-31g create mode 100644 data/basis/may-cc-pv_q+d_z create mode 100644 data/basis/may-cc-pv_t+d_z create mode 100644 data/basis/midi_bang create mode 100644 data/basis/midi_huzinaga create mode 100644 data/basis/mini create mode 100644 data/basis/pv6z create mode 100644 data/basis/pv7z create mode 100644 data/basis/pvdz_ahlrichs create mode 100644 data/basis/sto-2g create mode 100644 data/basis/sto-3g create mode 100644 data/basis/sto-3g_star create mode 100644 data/basis/sto-4g create mode 100644 data/basis/sto-5g create mode 100644 data/basis/sto-6g diff --git a/configure b/configure index d2915a5e..7237eb96 100755 --- a/configure +++ b/configure @@ -502,6 +502,20 @@ echo " (__)\ )\/\. " echo " ||----w | " echo " || || " echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" +echo "" +echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:" +echo "" +echo " ./configure -i bse" +echo "" +echo "Format is GAMESS/US, and combined sp, spd, ... contractions should be removed." +echo "For example:" +echo "" +echo " bse get-basis --unc-spdf STO-3G gamess_us > sto-3g" +echo "" +echo "For help, run" +echo "" +echo " bse -h" +echo "" printf "\e[m\n" diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst index 92cae3f4..2167307d 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -1,12 +1,9 @@ -Install in this directory the basis set files you use regularly. -GAMESS US format is required. +${QP_ROOT}/data/basis contains basis set files. Install here the basis set +files you use regularly. GAMESS US format is required. Basis sets can be easily downloaded from the Basis Set Exchange Website https://www.basissetexchange.org , or using the command-line tool they provide. -The `install.sh` script proposed in this directory will try to download and -install the MolSSI-BSE / basis_set_exchange database, and provide a few common -basis sets. diff --git a/data/basis/3-21g b/data/basis/3-21g new file mode 100644 index 00000000..838c7f50 --- /dev/null +++ b/data/basis/3-21g @@ -0,0 +1,1917 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 3-21G +! Description: 3-21G Split-valence basis set +! Role: orbital +! Version: 1 (Data from Gaussian 09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 2 +1 0.5447178000E+01 0.1562849787E+00 +2 0.8245472400E+00 0.9046908767E+00 +S 1 +1 0.1831915800E+00 1.0000000 + +HELIUM +S 2 +1 0.1362670000E+02 0.1752298718E+00 +2 0.1999350000E+01 0.8934823465E+00 +S 1 +1 0.3829930000E+00 1.0000000 + +LITHIUM +S 3 +1 0.3683820000E+02 0.6966866381E-01 +2 0.5481720000E+01 0.3813463493E+00 +3 0.1113270000E+01 0.6817026244E+00 +S 2 +1 0.5402050000E+00 -0.2631264058E+00 +2 0.1022550000E+00 0.1143387418E+01 +S 1 +1 0.2856450000E-01 0.1000000000E+01 +P 2 +1 0.5402050000E+00 0.1615459708E+00 +2 0.1022550000E+00 0.9156628347E+00 +P 1 +1 0.2856450000E-01 0.1000000000E+01 + +BERYLLIUM +S 3 +1 0.7188760000E+02 0.6442630975E-01 +2 0.1072890000E+02 0.3660960554E+00 +3 0.2222050000E+01 0.6959341053E+00 +S 2 +1 0.1295480000E+01 -0.4210640659E+00 +2 0.2688810000E+00 0.1224070192E+01 +S 1 +1 0.7735010000E-01 0.1000000000E+01 +P 2 +1 0.1295480000E+01 0.2051319237E+00 +2 0.2688810000E+00 0.8825276719E+00 +P 1 +1 0.7735010000E-01 0.1000000000E+01 + +BORON +S 3 +1 0.1164340000E+03 0.6296046589E-01 +2 0.1743140000E+02 0.3633038032E+00 +3 0.3680160000E+01 0.6972546223E+00 +S 2 +1 0.2281870000E+01 -0.3686634773E+00 +2 0.4652480000E+00 0.1199444806E+01 +S 1 +1 0.1243280000E+00 0.1000000000E+01 +P 2 +1 0.2281870000E+01 0.2311519023E+00 +2 0.4652480000E+00 0.8667636337E+00 +P 1 +1 0.1243280000E+00 0.1000000000E+01 + +CARBON +S 3 +1 0.1722560000E+03 0.6176690738E-01 +2 0.2591090000E+02 0.3587940429E+00 +3 0.5533350000E+01 0.7007130837E+00 +S 2 +1 0.3664980000E+01 -0.3958951621E+00 +2 0.7705450000E+00 0.1215834356E+01 +S 1 +1 0.1958570000E+00 0.1000000000E+01 +P 2 +1 0.3664980000E+01 0.2364599466E+00 +2 0.7705450000E+00 0.8606188057E+00 +P 1 +1 0.1958570000E+00 0.1000000000E+01 + +NITROGEN +S 3 +1 0.2427660000E+03 0.5986570051E-01 +2 0.3648510000E+02 0.3529550030E+00 +3 0.7814490000E+01 0.7065130060E+00 +S 2 +1 0.5425220000E+01 -0.4133000774E+00 +2 0.1149150000E+01 0.1224417267E+01 +S 1 +1 0.2832050000E+00 0.1000000000E+01 +P 2 +1 0.5425220000E+01 0.2379720162E+00 +2 0.1149150000E+01 0.8589530586E+00 +P 1 +1 0.2832050000E+00 0.1000000000E+01 + +OXYGEN +S 3 +1 0.3220370000E+03 0.5923939339E-01 +2 0.4843080000E+02 0.3514999608E+00 +3 0.1042060000E+02 0.7076579210E+00 +S 2 +1 0.7402940000E+01 -0.4044535832E+00 +2 0.1576200000E+01 0.1221561761E+01 +S 1 +1 0.3736840000E+00 0.1000000000E+01 +P 2 +1 0.7402940000E+01 0.2445861070E+00 +2 0.1576200000E+01 0.8539553735E+00 +P 1 +1 0.3736840000E+00 0.1000000000E+01 + +FLUORINE +S 3 +1 0.4138010000E+03 0.5854830293E-01 +2 0.6224460000E+02 0.3493080175E+00 +3 0.1343400000E+02 0.7096320355E+00 +S 2 +1 0.9777590000E+01 -0.4073262777E+00 +2 0.2086170000E+01 0.1223137831E+01 +S 1 +1 0.4823830000E+00 0.1000000000E+01 +P 2 +1 0.9777590000E+01 0.2466800032E+00 +2 0.2086170000E+01 0.8523210110E+00 +P 1 +1 0.4823830000E+00 0.1000000000E+01 + +NEON +S 3 +1 0.5157240000E+03 0.5814303044E-01 +2 0.7765380000E+02 0.3479511822E+00 +3 0.1681360000E+02 0.7107143721E+00 +S 2 +1 0.1248300000E+02 -0.4099223208E+00 +2 0.2664510000E+01 0.1224310958E+01 +S 1 +1 0.6062500000E+00 0.1000000000E+01 +P 2 +1 0.1248300000E+02 0.2474599836E+00 +2 0.2664510000E+01 0.8517429435E+00 +P 1 +1 0.6062500000E+00 0.1000000000E+01 + +SODIUM +S 3 +1 0.5476130000E+03 0.6749111801E-01 +2 0.8206780000E+02 0.3935051050E+00 +3 0.1769170000E+02 0.6656051776E+00 +S 3 +1 0.1754070000E+02 -0.1119370290E+00 +2 0.3793980000E+01 0.2546540659E+00 +3 0.9064410000E+00 0.8444172187E+00 +S 2 +1 0.5018240000E+00 -0.2196604975E+00 +2 0.6094580000E-01 0.1089122467E+01 +S 1 +1 0.2443490000E-01 0.1000000000E+01 +P 3 +1 0.1754070000E+02 0.1282330093E+00 +2 0.3793980000E+01 0.4715330341E+00 +3 0.9064410000E+00 0.6042730437E+00 +P 2 +1 0.5018240000E+00 0.9066487958E-02 +2 0.6094580000E-01 0.9972017754E+00 +P 1 +1 0.2443490000E-01 0.1000000000E+01 + +MAGNESIUM +S 3 +1 0.6528410000E+03 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 4-31G +! Description: 4-31G valence double-zeta basis set +! Role: orbital +! Version: 1 (Data from Gaussian 09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 +S 1 +1 0.1612777588E+00 1.0000000 + +HELIUM +S 3 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 +S 1 +1 0.2979640000E+00 1.0000000 + +BORON +S 4 +1 0.3307528520E+03 0.1799417960E-01 +2 0.4984386500E+02 0.1246937000E+00 +3 0.1111705350E+02 0.4343353750E+00 +4 0.2922724310E+01 0.5609793740E+00 +S 3 +1 0.5681264621E+01 -0.1303870779E+00 +2 0.1454404593E+01 -0.2514343898E+00 +3 0.4283785757E+00 0.1205129199E+01 +S 1 +1 0.1442191733E+00 0.1000000000E+01 +P 3 +1 0.5681264621E+01 0.6374292252E-01 +2 0.1454404593E+01 0.2761330531E+00 +3 0.4283785757E+00 0.7773865962E+00 +P 1 +1 0.1442191733E+00 0.1000000000E+01 + +CARBON +S 4 +1 0.4869669280E+03 0.1772582290E-01 +2 0.7337109420E+02 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31++G +! Description: 6-31G + diffuse on all atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31++G* +! Description: 6-31G + diffuse functions on all atoms, polarization on +! heavy atoms +! Role: orbital +! 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0.1000000000E+01 +D 1 +1 0.8500000000E+00 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/6-31++g_star_star b/data/basis/6-31++g_star_star new file mode 100644 index 00000000..e2eda90e --- /dev/null +++ b/data/basis/6-31++g_star_star @@ -0,0 +1,582 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31++G** +! Description: 6-31G + diffuse and polarization functions on all atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31+G +! Description: 6-31G + diffuse on heavy atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31+G* +! Description: 6-31G + diffuse and polarization functions on heavy +! atoms +! Role: orbital +! 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newline at end of file diff --git a/data/basis/6-311++g_2d_2p b/data/basis/6-311++g_2d_2p new file mode 100644 index 00000000..a46cdfc5 --- /dev/null +++ b/data/basis/6-311++g_2d_2p @@ -0,0 +1,748 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311++G(2d,2p) +! Description: 6-311++G(2d,2p) +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311++G(3df,3pd) +! Description: 6-311++G(3df,3pd) +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311++G** +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with +! diffuse+polarization on all atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311+G* +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with +! diffuse+polarization on heavy atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G* +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G** +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! 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0.47247 +D 1 +1 10.60600 1.000000 +D 1 +1 3.421700 1.000000 +D 1 +1 1.137000 1.000000 +D 1 +1 0.302000 1.000000 +$END \ No newline at end of file diff --git a/data/basis/6-311g b/data/basis/6-311g new file mode 100644 index 00000000..1112b0cf --- /dev/null +++ b/data/basis/6-311g @@ -0,0 +1,978 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G +! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-311G(2df,2pd) +! Description: 6-311G(2df,2pd) +! Role: orbital +! 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new file mode 100644 index 00000000..e154088a --- /dev/null +++ b/data/basis/6-31g @@ -0,0 +1,1468 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G +! Description: 6-31G valence double-zeta +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G(3df,3pd) +! Description: 6-31G(3df,3pd) +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 18.7311370 0.03349460 +2 2.8253937 0.23472695 +3 0.6401217 0.81375733 +S 1 +1 0.1612778 1.00000000 +P 1 +1 3.0000 1.000000 +P 1 +1 0.7500 1.000000 +P 1 +1 0.1875 1.000000 +D 1 +1 1.0000 1.000000 + +HELIUM +S 3 +1 38.4216340 0.0237660 +2 5.7780300 0.1546790 +3 1.2417740 0.4696300 +S 1 +1 0.2979640 1.0000000 +P 1 +1 3.0000 1.000000 +P 1 +1 0.7500 1.000000 +P 1 +1 0.1875 1.000000 +D 1 +1 2.0000 1.000000 + +LITHIUM +S 6 +1 642.4189200 0.0021426 +2 96.7985150 0.0162089 +3 22.0911210 0.0773156 +4 6.2010703 0.2457860 +5 1.9351177 0.4701890 +6 0.6367358 0.3454708 +S 3 +1 2.3249184 -0.0350917 +2 0.6324306 -0.1912328 +3 0.0790534 1.0839878 +S 1 +1 0.0359620 1.0000000 +P 3 +1 2.3249184 0.0089415 +2 0.6324306 0.1410095 +3 0.0790534 0.9453637 +P 1 +1 0.0359620 1.0000000 +D 1 +1 0.800 1.000000 +D 1 +1 0.200 1.000000 +D 1 +1 0.050 1.000000 +F 1 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G* +! Description: 6-31G + polarization on heavy atoms +! Role: orbital +! Version: 1 (Data from Gaussian 09/GAMESS) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 0.1873113696E+02 0.3349460434E-01 +2 0.2825394365E+01 0.2347269535E+00 +3 0.6401216923E+00 0.8137573261E+00 +S 1 +1 0.1612777588E+00 1.0000000 + +HELIUM +S 3 +1 0.3842163400E+02 0.4013973935E-01 +2 0.5778030000E+01 0.2612460970E+00 +3 0.1241774000E+01 0.7931846246E+00 +S 1 +1 0.2979640000E+00 1.0000000 + +LITHIUM +S 6 +1 0.6424189150E+03 0.2142607810E-02 +2 0.9679851530E+02 0.1620887150E-01 +3 0.2209112120E+02 0.7731557250E-01 +4 0.6201070250E+01 0.2457860520E+00 +5 0.1935117680E+01 0.4701890040E+00 +6 0.6367357890E+00 0.3454708450E+00 +S 3 +1 0.2324918408E+01 -0.3509174574E-01 +2 0.6324303556E+00 -0.1912328431E+00 +3 0.7905343475E-01 0.1083987795E+01 +S 1 +1 0.3596197175E-01 0.1000000000E+01 +P 3 +1 0.2324918408E+01 0.8941508043E-02 +2 0.6324303556E+00 0.1410094640E+00 +3 0.7905343475E-01 0.9453636953E+00 +P 1 +1 0.3596197175E-01 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: 6-31G** +! Description: 6-31G + polarization on all atoms +! Role: orbital +! 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b/data/basis/ano-rcc @@ -0,0 +1,57235 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: ANO-RCC +! Description: Full ANO-RCC basis +! Role: orbital +! 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00000000..a9250e80 --- /dev/null +++ b/data/basis/ano2_ames @@ -0,0 +1,863 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: NASA Ames ANO2 +! Description: VQZ3P Valence Quadruple Zeta + Polarization on All +! Atoms +! Role: orbital +! 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at end of file diff --git a/data/basis/ano_ames b/data/basis/ano_ames new file mode 100644 index 00000000..5556376e --- /dev/null +++ b/data/basis/ano_ames @@ -0,0 +1,2176 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: NASA Ames ANO +! Description: VQZ3P Valence Quadruple Zeta + Polarization on All +! Atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: apr-cc-pV(Q+d)Z +! Description: apr-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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b/data/basis/aug-cc-pcv5z @@ -0,0 +1,1774 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCV5Z +! Description: 5ZP Quintuple Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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a/data/basis/aug-cc-pcvdz b/data/basis/aug-cc-pcvdz new file mode 100644 index 00000000..69aefa5a --- /dev/null +++ b/data/basis/aug-cc-pcvdz @@ -0,0 +1,974 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCVQZ +! Description: QZP Quadruple Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pCVTZ +! Description: TZP Triple Zeta + Polarization + Tight Core + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pV5Z +! Description: aug-cc-pV5Z +! Role: orbital +! 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index 00000000..c8d07db7 --- /dev/null +++ b/data/basis/aug-cc-pv6z @@ -0,0 +1,1782 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pV6Z +! Description: aug-cc-pV6Z +! Role: orbital +! 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVDZ +! Description: aug-cc-pVDZ +! Role: orbital +! 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVQZ +! Description: aug-cc-pVQZ +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pVTZ +! Description: aug-cc-pVTZ +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCV5Z +! Description: 5Z4P Quintuple Zeta + Polarization + Tight Core + +! Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core + +! Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCVQZ +! Description: QZ3P Quadruple Zeta + Polarization + Tight Core + +! diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: aug-cc-pwCVTZ +! Description: TZ2P Triple Zeta + Polarization + Tight Core + +! Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCV5Z +! Description: cc-pCV5Z +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCVQZ +! Description: QZ3P Quadruple Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pCVTZ +! Description: TZ2P Triple Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV5Z +! Description: cc-pV5Z +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV6Z +! Description: cc-pV6Z +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV8Z +! Description: cc-pV8Z +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pV9Z +! Description: V7Z6P Valence Octuple Zeta + Polarization on All Atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pVDZ +! Description: cc-pVDZ +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pVQZ +! Description: cc-pVQZ +! Role: orbital +! 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a/data/basis/cc-pvtz b/data/basis/cc-pvtz new file mode 100644 index 00000000..1881352d --- /dev/null +++ b/data/basis/cc-pvtz @@ -0,0 +1,4663 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pVTZ +! Description: cc-pVTZ +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCV5Z +! Description: 5Z4P Quintuple Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCVDZ +! Description: DZP Double Zeta + Polarization + Tight Core +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCVQZ +! Description: QZ3P Quadruple Zeta + Polarization + Tight Core +! Role: orbital +! 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2.5630 1.000000 +$END \ No newline at end of file diff --git a/data/basis/cc-pwcvtz b/data/basis/cc-pwcvtz new file mode 100644 index 00000000..e0fdd33b --- /dev/null +++ b/data/basis/cc-pwcvtz @@ -0,0 +1,3605 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: cc-pwCVTZ +! Description: TZ2P Triple Zeta + Polarization + Tight Core +! Role: orbital +! 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--- /dev/null +++ b/data/basis/d-aug-cc-pv5z @@ -0,0 +1,738 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pV5Z +! Description: V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pV6Z +! Description: V6Z5P Valence Sextuple Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pVDZ +! Description: VDZ2PD Valence Double Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pVQZ +! Description: VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: d-aug-cc-pVTZ +! Description: VTZ2PD Valence Triple Zeta + Polarization + Diffuse +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVP +! Description: def2-QZVP +! Role: orbital +! 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2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-qzvpd b/data/basis/def2-qzvpd new file mode 100644 index 00000000..a3c2026e --- /dev/null +++ b/data/basis/def2-qzvpd @@ -0,0 +1,5333 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVPD +! Description: def2-QZVPD +! Role: orbital +! 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0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 +D 1 +1 0.59653500000 1.0000000 +D 1 +1 0.34202800000 1.0000000 +D 1 +1 0.15160000000 1.0000000 +D 1 +1 0.59685507179E-01 1.0000000 +F 1 +1 3.2498641894 1.0000000 +F 1 +1 1.5556400000 1.0000000 +F 1 +1 0.594000000 1.0000000 +F 1 +1 0.268400000 1.0000000 +G 1 +1 0.476300000 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- 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----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-qzvpp b/data/basis/def2-qzvpp new file mode 100644 index 00000000..fa7ffb65 --- /dev/null +++ b/data/basis/def2-qzvpp @@ -0,0 +1,6878 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVPP +! Description: def2-QZVPP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 4 +1 190.6916900 0.70815167E-03 +2 28.6055320 0.54678827E-02 +3 6.5095943 0.27966605E-01 +4 1.8412455 0.10764538 +S 1 +1 0.59853725 1.0000000 +S 1 +1 0.21397624 1.0000000 +S 1 +1 0.80316286E-01 1.0000000 +P 1 +1 2.29200000 1.0000000 +P 1 +1 0.83800000 1.0000000 +P 1 +1 0.29200000 1.0000000 +D 1 +1 2.06200000 1.0000000 +D 1 +1 0.66200000 1.0000000 +F 1 +1 1.39700000 1.0000000 + +HELIUM +S 5 +1 1144.6470809 0.35861578618E-03 +2 171.64596667 0.27725434466E-02 +3 39.066056254 0.14241892216E-01 +4 11.051401989 0.55457352277E-01 +5 3.5725574473 0.16170511810 +S 1 +1 1.2429415962 .33177883833 +S 1 +1 0.44807668730 .42014033068 +S 1 +1 0.16411579128 .18652273014 +P 1 +1 5.99400000 1.0000000 +P 1 +1 1.74500000 1.0000000 +P 1 +1 0.56000000 1.0000000 +D 1 +1 4.29900000 1.0000000 +D 1 +1 1.22300000 1.0000000 +F 1 +1 2.68000000 1.0000000 + +LITHIUM +S 9 +1 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3.0086421207 1.0000000 +F 1 +1 1.4237200000 1.0000000 +F 1 +1 0.538900000 1.0000000 +F 1 +1 0.228700000 1.0000000 +G 1 +1 0.436300000 1.0000000 + +RADON +S 9 +1 12715.6000000 0.47000000000E-04 +2 1913.3000000 0.33800000000E-03 +3 429.95600000 0.12800000000E-02 +4 100.97800000 0.27820000000E-02 +5 24.470800000 -0.10042100000 +6 15.292200000 0.53982400000 +7 9.5548300000 -0.57385600000 +8 5.9666100000 -0.61000000000 +9 2.3893900000 0.79325300000 +S 3 +1 17.195195341 0.16333005101 +2 14.230303720 -0.27167744770 +3 3.0760339153 0.52372666490 +S 1 +1 1.3276477516 1.0000000 +S 1 +1 0.69973866760 1.0000000 +S 1 +1 0.33174234887 1.0000000 +S 1 +1 0.16093431878 1.0000000 +S 1 +1 0.75883596172E-01 1.0000000 +P 7 +1 131.70800000 0.58500000000E-03 +2 21.401600000 -0.14438000000E-01 +3 13.382600000 0.17009500000 +4 8.3688000000 -0.42250400000 +5 5.2294500000 -0.17190000000E-02 +6 2.4768500000 0.60115800000 +7 1.3018000000 0.49278000000 +P 3 +1 9.0768547920 -0.23950411879 +2 8.3822367043 0.28554010268 +3 0.70618692299 0.46017587936 +P 1 +1 0.64553860374 1.0000000 +P 1 +1 0.28380500916 1.0000000 +P 1 +1 0.13160518578 1.0000000 +P 1 +1 0.58958259826E-01 1.0000000 +D 8 +1 183.73000000 0.12900000000E-03 +2 54.689700000 0.94900000000E-03 +3 16.425500000 0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 +D 1 +1 0.59653500000 1.0000000 +D 1 +1 0.34202800000 1.0000000 +D 1 +1 0.15160000000 1.0000000 +F 1 +1 3.2498641894 1.0000000 +F 1 +1 1.5556400000 1.0000000 +F 1 +1 0.594000000 1.0000000 +F 1 +1 0.268400000 1.0000000 +G 1 +1 0.476300000 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-qzvppd b/data/basis/def2-qzvppd new file mode 100644 index 00000000..1b967d3a --- /dev/null +++ b/data/basis/def2-qzvppd @@ -0,0 +1,5481 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-QZVPPD +! Description: def2-QZVPPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 4 +1 190.6916900 0.70815167E-03 +2 28.6055320 0.54678827E-02 +3 6.5095943 0.27966605E-01 +4 1.8412455 0.10764538 +S 1 +1 0.59853725 1.0000000 +S 1 +1 0.21397624 1.0000000 +S 1 +1 0.80316286E-01 1.0000000 +P 1 +1 2.29200000 1.0000000 +P 1 +1 0.83800000 1.0000000 +P 1 +1 0.29200000 1.0000000 +P 1 +1 0.84063199228E-01 1.0000000 +D 1 +1 2.06200000 1.0000000 +D 1 +1 0.66200000 1.0000000 +F 1 +1 1.39700000 1.0000000 + +HELIUM +S 5 +1 1144.6470809 0.35861578618E-03 +2 171.64596667 0.27725434466E-02 +3 39.066056254 0.14241892216E-01 +4 11.051401989 0.55457352277E-01 +5 3.5725574473 0.16170511810 +S 1 +1 1.2429415962 .33177883833 +S 1 +1 0.44807668730 .42014033068 +S 1 +1 0.16411579128 .18652273014 +P 1 +1 5.99400000 1.0000000 +P 1 +1 1.74500000 1.0000000 +P 1 +1 0.56000000 1.0000000 +P 1 +1 0.16298923122 1.0000000 +D 1 +1 4.29900000 1.0000000 +D 1 +1 1.22300000 1.0000000 +F 1 +1 2.68000000 1.0000000 + +LITHIUM +S 9 +1 14853.9770850 0.42711388815E-04 +2 2225.2236477 0.33235310800E-03 +3 504.88739008 0.17518436649E-02 +4 142.45847548 0.73477995850E-02 +5 46.315599580 0.25899837683E-01 +6 16.655335474 0.76670682431E-01 +7 6.4331186199 0.18276075765 +8 2.6027043858 0.32655434038 +9 1.0897245405 0.37000429828 +S 2 +1 4.4236595971 0.11120987921 +2 1.2356394990 0.79987335862 +S 1 +1 0.46067470602 1.0000000 +S 1 +1 0.96617166955E-01 1.0000000 +S 1 +1 0.45915452296E-01 1.0000000 +S 1 +1 0.21140048730E-01 1.0000000 +P 3 +1 3.2605109206 0.86504749023E-02 +2 0.65003043115 0.47614123736E-01 +3 0.16941671073 0.21001138000 +P 1 +1 3.3270000 1.0000000 +P 1 +1 0.55732343767E-01 1.0000000 +P 1 +1 0.20489959241E-01 1.0000000 +D 1 +1 0.2300000 1.0000000 +D 1 +1 0.0757000 1.0000000 +F 1 +1 0.1350000 1.0000000 + +BERYLLIUM +S 8 +1 29646.7044070 0.37943320869E-04 +2 4428.7614354 0.29605352634E-03 +3 1005.4701332 0.15572477356E-02 +4 284.15339578 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1.0000000 +D 8 +1 183.73000000 0.12900000000E-03 +2 54.689700000 0.94900000000E-03 +3 16.425500000 0.10100000000E-01 +4 7.3050000000 -0.87309000000E-01 +5 4.2747700000 0.71452000000E-01 +6 2.6114200000 0.29537800000 +7 1.5667400000 0.35873100000 +8 0.96097900000 0.25612000000 +D 1 +1 0.59653500000 1.0000000 +D 1 +1 0.34202800000 1.0000000 +D 1 +1 0.15160000000 1.0000000 +D 1 +1 0.59685507179E-01 1.0000000 +F 1 +1 3.2498641894 1.0000000 +F 1 +1 1.5556400000 1.0000000 +F 1 +1 0.594000000 1.0000000 +F 1 +1 0.268400000 1.0000000 +G 1 +1 0.476300000 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 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12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-sv_p b/data/basis/def2-sv_p new file mode 100644 index 00000000..dfdd56c0 --- /dev/null +++ b/data/basis/def2-sv_p @@ -0,0 +1,4189 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-SV(P) +! Description: def2-SV(P) +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 13.0107010 0.19682158E-01 +2 1.9622572 0.13796524 +3 0.44453796 0.47831935 +S 1 +1 0.12194962 1.0000000 + +HELIUM +S 3 +1 38.354936737 0.23814288905E-01 +2 5.7689081479 0.15490906777 +3 1.2399407035 0.46998096633 +S 1 +1 0.29757815953 1.0000000 +P 1 +1 1.0000000 1.0000000 + +LITHIUM +S 5 +1 266.27785516 0.64920150325E-02 +2 40.069783447 0.47747863215E-01 +3 9.0559944389 0.20268796111 +4 2.4503009051 0.48606574817 +5 0.72209571855 0.43626977955 +S 1 +1 0.52810884721E-01 1.0000000 +S 1 +1 0.20960948798E-01 1.0000000 +P 2 +1 1.4500000 0.2586000 +2 0.3000000 1.0000000 +P 1 +1 0.0820000 1.0000000 + +BERYLLIUM +S 5 +1 515.18616125 0.55615307983E-02 +2 77.511037595 0.41190068062E-01 +3 17.552481693 0.17913378108 +4 4.8028940596 0.44736716455 +5 1.4516214316 0.42009581920 +S 1 +1 0.13281633620 1.0000000 +S 1 +1 0.45837372213E-01 1.0000000 +P 3 +1 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0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 +D 1 +1 0.46860482223 1.0000000 +D 1 +1 0.20000000000 1.0000000 +F 1 +1 2.1000000 1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-svp b/data/basis/def2-svp new file mode 100644 index 00000000..010cc37e --- /dev/null +++ b/data/basis/def2-svp @@ -0,0 +1,4279 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-SVP +! Description: def2-SVP +! Role: orbital +! 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28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- 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30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-svpd b/data/basis/def2-svpd new file mode 100644 index 00000000..840d429b --- /dev/null +++ b/data/basis/def2-svpd @@ -0,0 +1,3357 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-SVPD +! Description: def2-SVPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 13.0107010 0.19682158E-01 +2 1.9622572 0.13796524 +3 0.44453796 0.47831935 +S 1 +1 0.12194962 1.0000000 +P 1 +1 0.8000000 1.0000000 +P 1 +1 0.11704099050 1.0000000 + +HELIUM +S 3 +1 38.354936737 0.23814288905E-01 +2 5.7689081479 0.15490906777 +3 1.2399407035 0.46998096633 +S 1 +1 0.29757815953 1.0000000 +P 1 +1 1.0000000 1.0000000 +P 1 +1 0.22039119441 1.0000000 + +LITHIUM +S 5 +1 266.27785516 0.64920150325E-02 +2 40.069783447 0.47747863215E-01 +3 9.0559944389 0.20268796111 +4 2.4503009051 0.48606574817 +5 0.72209571855 0.43626977955 +S 1 +1 0.52810884721E-01 1.0000000 +S 1 +1 0.20960948798E-01 1.0000000 +P 2 +1 1.4500000 0.2586000 +2 0.3000000 1.0000000 +P 1 +1 0.0820000 1.0000000 +P 1 +1 0.26347662457E-01 1.0000000 + +BERYLLIUM +S 5 +1 515.18616125 0.55615307983E-02 +2 77.511037595 0.41190068062E-01 +3 17.552481693 0.17913378108 +4 4.8028940596 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0.36854928339E-01 1.0000000 +P 4 +1 10.445945973 0.23631841405 +2 8.0293101888 -0.45017818996 +3 1.3588798023 0.44160334658 +4 0.66829182929 0.14575285544 +P 1 +1 2.4460635387 1.0000000 +P 1 +1 0.27242942777 1.0000000 +P 1 +1 0.88796031338E-01 1.0000000 +P 1 +1 0.24278917089E-01 1.0000000 +D 5 +1 18.292670150 0.72030963652E-02 +2 7.1695578539 -0.66160544754E-01 +3 2.5029225180 0.34363449378 +4 1.2115945443 0.50529101033 +5 0.54713334240 0.28301155453 +D 1 +1 0.21500000000 1.0000000 +D 1 +1 0.60680939679E-01 1.0000000 + +ASTATINE +S 6 +1 303.23376176 0.63504969788E-03 +2 20.289449240 -0.13823165350 +3 15.383783126 0.38333193283 +4 7.4702184232 -0.66837560338 +5 1.8731608346 0.91545877992 +6 0.97426847543 0.25559567998 +S 2 +1 8.9610112498 -0.23092977605E-01 +2 1.7804284294 0.31690635939 +S 1 +1 0.29269461143 1.0000000 +S 1 +1 0.11395353119 1.0000000 +S 1 +1 0.42558321816E-01 1.0000000 +P 4 +1 10.722023134 0.26194870008 +2 8.4823338656 -0.46607228264 +3 1.3474291294 0.42119853309 +4 0.62824011467 0.10643224457 +P 1 +1 2.4814896839 1.0000000 +P 1 +1 0.31036518470 1.0000000 +P 1 +1 0.10144862043 1.0000000 +P 1 +1 0.26996558228E-01 1.0000000 +D 5 +1 20.799819604 0.65227965381E-02 +2 7.1664616770 -0.67780885217E-01 +3 2.6934397048 0.33954991335 +4 1.3175112423 0.50899559178 +5 0.59997066293 0.27526771759 +D 1 +1 0.23500000000 1.0000000 +D 1 +1 0.67929272623E-01 1.0000000 + +RADON +S 5 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 +S 2 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 +S 1 +1 2.0850437166 1.0000000 +S 1 +1 1.0915245945 1.0000000 +S 1 +1 0.34915708428 1.0000000 +S 1 +1 0.13648422952 1.0000000 +S 1 +1 0.46837581728E-01 1.0000000 +P 4 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 +P 1 +1 0.47444492594 1.0000000 +P 1 +1 0.20172354616 1.0000000 +P 1 +1 0.79503144392E-01 1.0000000 +P 1 +1 0.22264519316E-01 1.0000000 +D 6 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 +D 1 +1 0.46860482223 1.0000000 +D 1 +1 0.20000000000 1.0000000 +D 1 +1 0.68815941916E-01 1.0000000 +F 1 +1 2.1000000 1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvp b/data/basis/def2-tzvp new file mode 100644 index 00000000..0222f606 --- /dev/null +++ b/data/basis/def2-tzvp @@ -0,0 +1,5030 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVP +! Description: def2-TZVP +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 34.0613410 0.60251978E-02 +2 5.1235746 0.45021094E-01 +3 1.1646626 0.20189726 +S 1 +1 0.32723041 1.0000000 +S 1 +1 0.10307241 1.0000000 +P 1 +1 0.8000000 1.0000000 + +HELIUM +S 3 +1 98.078321616 0.75803064967E-02 +2 14.764404247 0.54848620937E-01 +3 3.3185831473 0.22074382186 +S 1 +1 0.87413869551 1.0000000 +S 1 +1 0.24459897208 1.0000000 +P 1 +1 1.0000000 1.0000000 + +LITHIUM +S 6 +1 6269.2628010 0.20540968826E-03 +2 940.31612431 0.15916554089E-02 +3 214.22107528 0.82869829707E-02 +4 60.759840184 0.33856374249E-01 +5 19.915152032 0.11103225876 +6 7.3171509797 0.27449383329 +S 2 +1 2.9724674216 0.23792456411 +2 1.2639852314 0.30765411924 +S 1 +1 0.51427489953 1.0000000 +S 1 +1 0.77030885901E-01 1.0000000 +S 1 +1 0.28938896433E-01 1.0000000 +P 1 +1 3.3270000 1.0000000 +P 1 +1 0.4000000 1.0000000 +P 1 +1 0.0600000 1.0000000 + +BERYLLIUM +S 6 +1 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1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 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22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvpd b/data/basis/def2-tzvpd new file mode 100644 index 00000000..399caf04 --- /dev/null +++ b/data/basis/def2-tzvpd @@ -0,0 +1,3982 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPD +! Description: def2-TZVPD +! Role: orbital +! 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11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 +P 1 +1 0.47444492594 1.0000000 +P 1 +1 0.20172354616 1.0000000 +P 1 +1 0.79503144392E-01 1.0000000 +P 1 +1 0.22264519316E-01 1.0000000 +D 6 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 +D 1 +1 0.46860482223 1.0000000 +D 1 +1 0.20000000000 1.0000000 +D 1 +1 0.68815941916E-01 1.0000000 +F 1 +1 2.1000000 1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvpp b/data/basis/def2-tzvpp new file mode 100644 index 00000000..253c5467 --- /dev/null +++ b/data/basis/def2-tzvpp @@ -0,0 +1,5232 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPP +! Description: def2-TZVPP +! Role: orbital +! 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GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +CE-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 580.08345700 2 20.13782900 +1 ----- p-h potential ----- + 310.30283300 2 15.99848200 +1 ----- d-h potential ----- + 167.81394400 2 14.97418700 +1 ----- f-h potential ----- + -49.39022900 2 23.40245500 +1 ----- g-h potential ----- + -21.33187900 2 16.57055300 +PR-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 577.57312200 2 20.76627800 +1 ----- p-h potential ----- + 295.78584600 2 16.07844800 +1 ----- d-h potential ----- + 150.86705500 2 14.70508900 +1 ----- f-h potential ----- + -48.73676600 2 23.37896900 +1 ----- g-h potential ----- + -22.32948800 2 17.44713800 +ND-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 574.37098000 2 21.35226700 +1 ----- p-h potential ----- + 280.94644000 2 16.11926500 +1 ----- d-h potential ----- + 138.67062700 2 14.49410300 +1 ----- f-h potential ----- + -47.52266800 2 23.18386000 +1 ----- g-h potential ----- + -23.34458700 2 18.34417400 +PM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 575.39574900 2 21.94286500 +1 ----- p-h potential ----- + 281.70451400 2 16.55516100 +1 ----- d-h potential ----- + 123.52473700 2 13.96030800 +1 ----- f-h potential ----- + -50.74151100 2 24.03354600 +1 ----- g-h potential ----- + -24.37251000 2 19.26024500 +SM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 572.98533200 2 22.34447100 +1 ----- p-h potential ----- + 272.35914500 2 16.69459000 +1 ----- d-h potential ----- + 115.29390000 2 13.72770500 +1 ----- f-h potential ----- + -51.10839200 2 24.05909200 +1 ----- g-h potential ----- + -25.42188500 2 20.19724900 +EU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 607.65933100 2 23.47138400 +1 ----- p-h potential ----- + 264.38547600 2 16.77247900 +1 ----- d-h potential ----- + 115.38137500 2 13.98134300 +1 ----- f-h potential ----- + -49.40079400 2 23.96288800 +1 ----- g-h potential ----- + -26.74827300 2 21.23245800 +GD-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 637.20086900 2 24.60215100 +1 ----- p-h potential ----- + 261.68960100 2 16.88925000 +1 ----- d-h potential ----- + 106.85653300 2 13.64335800 +1 ----- f-h potential ----- + -50.68359000 2 24.12691700 +1 ----- g-h potential ----- + -27.57963000 2 22.13188700 +TB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 668.59715500 2 24.95295600 +1 ----- p-h potential ----- + 266.98047500 2 17.61089900 +1 ----- d-h potential ----- + 97.50659600 2 12.97600900 +1 ----- f-h potential ----- + -52.17575700 2 24.24886900 +1 ----- g-h potential ----- + -28.69426800 2 23.13067200 +DY-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 705.67122100 2 26.42958600 +1 ----- p-h potential ----- + 254.86698900 2 17.31703400 +1 ----- d-h potential ----- + 95.04518700 2 12.91359900 +1 ----- f-h potential ----- + -54.57409300 2 24.90787800 +1 ----- g-h potential ----- + -29.82827700 2 24.14875300 +HO-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 755.70313600 2 28.39725700 +1 ----- p-h potential ----- + 253.55199800 2 17.43863300 +1 ----- d-h potential ----- + 89.63567700 2 12.43421200 +1 ----- f-h potential ----- + -55.48203600 2 25.38701000 +1 ----- g-h potential ----- + -30.99112500 2 25.18850100 +ER-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 800.95287600 2 29.79859200 +1 ----- p-h potential ----- + 262.01986900 2 18.11423700 +1 ----- d-h potential ----- + 80.17055200 2 11.36958700 +1 ----- f-h potential ----- + -42.33628500 2 21.82123300 +1 ----- g-h potential ----- + -32.18527800 2 26.25073500 +TM-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 845.51074300 2 31.14412200 +1 ----- p-h potential ----- + 258.58523900 2 18.09235300 +1 ----- d-h potential ----- + 80.72905900 2 11.46915900 +1 ----- f-h potential ----- + -48.70126600 2 23.60554400 +1 ----- g-h potential ----- + -33.39549600 2 27.32978100 +YB-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 891.01377700 2 32.42448400 +1 ----- p-h potential ----- + 264.03695300 2 18.65623200 +1 ----- d-h potential ----- + 73.92391900 2 10.49022200 +1 ----- f-h potential ----- + -39.59217300 2 20.77418300 +1 ----- g-h potential ----- + -34.63863800 2 28.43102800 +LU-ECP GEN 28 5 +1 ----- h-ul potential ----- + 0.00000000 2 1.00000000 +1 ----- s-h potential ----- + 989.99558400 2 35.16209700 +1 ----- p-h potential ----- + 278.86565200 2 19.46440200 +1 ----- d-h potential ----- + 71.00917800 2 10.00686500 +1 ----- f-h potential ----- + -47.40589000 2 23.51793200 +1 ----- g-h potential ----- + -35.55714600 2 29.41223800 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 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5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/def2-tzvppd b/data/basis/def2-tzvppd new file mode 100644 index 00000000..52264e3a --- /dev/null +++ b/data/basis/def2-tzvppd @@ -0,0 +1,4142 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: def2-TZVPPD +! Description: def2-TZVPPD +! Role: orbital +! Version: 1 (Data from Turbomole 7.3) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 34.0613410 0.60251978E-02 +2 5.1235746 0.45021094E-01 +3 1.1646626 0.20189726 +S 1 +1 0.32723041 1.0000000 +S 1 +1 0.10307241 1.0000000 +P 1 +1 1.40700000 1.0000000 +P 1 +1 0.38800000 1.0000000 +P 1 +1 0.95774129632E-01 1.0000000 +D 1 +1 1.05700000 1.0000000 + +HELIUM +S 3 +1 98.078321616 0.75803064967E-02 +2 14.764404247 0.54848620937E-01 +3 3.3185831473 0.22074382186 +S 1 +1 0.87413869551 1.0000000 +S 1 +1 0.24459897208 1.0000000 +P 1 +1 3.04400000 1.0000000 +P 1 +1 0.75800000 1.0000000 +P 1 +1 0.19404104917 1.0000000 +D 1 +1 1.96500000 1.0000000 + +LITHIUM +S 6 +1 6269.2628010 0.20540968826E-03 +2 940.31612431 0.15916554089E-02 +3 214.22107528 0.82869829707E-02 +4 60.759840184 0.33856374249E-01 +5 19.915152032 0.11103225876 +6 7.3171509797 0.27449383329 +S 2 +1 2.9724674216 0.23792456411 +2 1.2639852314 0.30765411924 +S 1 +1 0.51427489953 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0.15554706086 1.0000000 +P 1 +1 0.61173720818E-01 1.0000000 +P 1 +1 0.19437729576E-01 1.0000000 +D 6 +1 67.943077046 0.48919125336E-03 +2 14.914219894 0.10157120776E-01 +3 7.2973948305 -0.69943263066E-01 +4 2.6826784400 0.26244730680 +5 1.4374143009 0.42702361494 +6 0.73903797417 0.32502435477 +D 1 +1 0.35838153281 1.0000000 +D 1 +1 0.15000000000 1.0000000 +D 1 +1 0.51710661379E-01 1.0000000 +F 1 +1 1.4000000 1.0000000 +F 1 +1 0.3327500 1.0000000 + +ASTATINE +S 5 +1 3635.9809356 0.12571463494E-03 +2 537.64129823 0.75950883820E-03 +3 91.600030756 0.25790982348E-02 +4 20.200005804 -0.54772187699 +5 16.893873824 0.78417507786 +S 2 +1 18.177216938 -0.13023627002 +2 7.2317852082 0.96473566747 +S 1 +1 1.9496199739 1.0000000 +S 1 +1 0.99226695236 1.0000000 +S 1 +1 0.31957178881 1.0000000 +S 1 +1 0.12342539809 1.0000000 +S 1 +1 0.40936378211E-01 1.0000000 +P 4 +1 8.9484156471 -0.15012953475 +2 5.9694592464 0.27048141788 +3 2.1099088209 0.63671217722 +4 1.0236370373 0.38057472615 +P 3 +1 216.81518928 0.16975297090E-03 +2 10.592298115 0.22683755793 +3 7.4596585430 -0.47336848377 +P 1 +1 0.42186356565 1.0000000 +P 1 +1 0.17757132268 1.0000000 +P 1 +1 0.69670886939E-01 1.0000000 +P 1 +1 0.20397906578E-01 1.0000000 +D 6 +1 70.619633393 0.59974022914E-03 +2 16.212096478 0.93445952839E-02 +3 7.3607401479 -0.70748413897E-01 +4 2.9309052592 0.24037366077 +5 1.6085414823 0.41841372624 +6 0.84194162715 0.32832651044 +D 1 +1 0.41335677957 1.0000000 +D 1 +1 0.17400000000 1.0000000 +D 1 +1 0.59789898654E-01 1.0000000 +F 1 +1 1.8000000 1.0000000 +F 1 +1 0.3740800 1.0000000 + +RADON +S 5 +1 5187.7442468 0.16097034848E-03 +2 768.14491207 0.10508214789E-02 +3 159.35182065 0.27375438093E-02 +4 21.863432724 -0.55045904905 +5 18.388689978 0.78321373922 +S 2 +1 24.816226448 -0.82636797204E-01 +2 7.2923301677 1.0926256000 +S 1 +1 2.0850437166 1.0000000 +S 1 +1 1.0915245945 1.0000000 +S 1 +1 0.34915708428 1.0000000 +S 1 +1 0.13648422952 1.0000000 +S 1 +1 0.46837581728E-01 1.0000000 +P 4 +1 9.0845000304 -0.23093917426 +2 6.2631489717 0.39747614192 +3 2.2545193734 0.83026693838 +4 1.1180666918 0.51467013112 +P 3 +1 194.68918723 0.26265814046E-03 +2 11.210013525 0.19952302621 +3 7.5298316489 -0.45994479561 +P 1 +1 0.47444492594 1.0000000 +P 1 +1 0.20172354616 1.0000000 +P 1 +1 0.79503144392E-01 1.0000000 +P 1 +1 0.22264519316E-01 1.0000000 +D 6 +1 75.302723665 0.73590238429E-03 +2 17.965913830 0.89490827389E-02 +3 7.3741298033 -0.76641663693E-01 +4 3.2296258578 0.22975404602 +5 1.7937840508 0.43991495311 +6 0.94633319732 0.35259395198 +D 1 +1 0.46860482223 1.0000000 +D 1 +1 0.20000000000 1.0000000 +D 1 +1 0.68815941916E-01 1.0000000 +F 1 +1 2.1000000 1.0000000 +F 1 +1 0.4180600 1.0000000 +$END + +$ECP +RB-ECP GEN 28 3 +1 ----- f-ul potential ----- + -12.3169000 2 3.8431140 +3 ----- s-f potential ----- + 89.5001980 2 5.0365510 + 0.4937610 2 1.9708490 + 12.3169000 2 3.8431140 +3 ----- p-f potential ----- + 58.5689740 2 4.2583410 + 0.4317910 2 1.4707090 + 12.3169000 2 3.8431140 +3 ----- d-f potential ----- + 26.2248980 2 3.0231270 + 0.9628390 2 0.6503830 + 12.3169000 2 3.8431140 +SR-ECP GEN 28 3 +1 ----- f-ul potential ----- + -15.8059920 2 4.6339750 +3 ----- s-f potential ----- + 135.4794300 2 7.4000740 + 17.5344630 2 3.6063790 + 15.8059920 2 4.6339750 +3 ----- p-f potential ----- + 88.3597090 2 6.4848680 + 15.3943720 2 3.2880530 + 15.8059920 2 4.6339750 +3 ----- d-f potential ----- + 29.8889870 2 4.6228410 + 6.6594140 2 2.2469040 + 15.8059920 2 4.6339750 +Y-ECP GEN 28 3 +2 ----- f-ul potential ----- + -19.12219811 2 6.5842120 + -2.43637543 2 3.2921060 +4 ----- s-f potential ----- + 135.15384412 2 7.4880494 + 15.55244130 2 3.7440247 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- p-f potential ----- + 87.78499167 2 6.4453772 + 11.56406599 2 3.2226886 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +4 ----- d-f potential ----- + 29.70100072 2 4.6584472 + 5.53996847 2 2.3292236 + 19.12219811 2 6.5842120 + 2.43637543 2 3.2921060 +ZR-ECP GEN 28 3 +2 ----- f-ul potential ----- + -21.09377605 2 7.5400000 + -3.08069427 2 3.7700000 +4 ----- s-f potential ----- + 150.26759106 2 8.2000000 + 18.97621650 2 4.0897278 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- p-f potential ----- + 99.62212372 2 7.1100000 + 14.16873329 2 3.5967980 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +4 ----- d-f potential ----- + 35.04512355 2 5.3500000 + 6.11125948 2 2.4918215 + 21.09377605 2 7.5400000 + 3.08069427 2 3.7700000 +NB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -22.92954996 2 8.4900000 + -3.66630986 2 4.2500000 +4 ----- s-f potential ----- + 165.17914349 2 8.9000000 + 21.99297437 2 4.4300000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- p-f potential ----- + 111.79441445 2 7.7700000 + 16.63348326 2 3.9600000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +4 ----- d-f potential ----- + 38.11224880 2 6.0500000 + 8.03916727 2 2.8400000 + 22.92954996 2 8.4900000 + 3.66630986 2 4.2500000 +MO-ECP GEN 28 3 +2 ----- f-ul potential ----- + -24.80517707 2 9.4500000 + -4.15378155 2 4.7200000 +4 ----- s-f potential ----- + 180.10310850 2 9.7145938 + 24.99722791 2 4.6805004 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- p-f potential ----- + 123.77275231 2 8.1421366 + 19.53022800 2 4.6259863 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +4 ----- d-f potential ----- + 48.37502229 2 6.6184148 + 8.89205274 2 3.2487516 + 24.80517707 2 9.4500000 + 4.15378155 2 4.7200000 +TC-ECP GEN 28 3 +2 ----- f-ul potential ----- + -26.56244747 2 10.4000000 + -4.58568054 2 5.2000000 +4 ----- s-f potential ----- + 195.15916591 2 10.4223462 + 28.09260333 2 5.0365160 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- p-f potential ----- + 135.28456622 2 8.9504494 + 21.80650430 2 4.8544394 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +4 ----- d-f potential ----- + 54.32972942 2 6.9456968 + 11.15506795 2 3.9705849 + 26.56244747 2 10.4000000 + 4.58568054 2 5.2000000 +RU-ECP GEN 28 3 +2 ----- f-ul potential ----- + -28.34061627 2 11.3600000 + -4.94462923 2 5.6800000 +4 ----- s-f potential ----- + 209.82297122 2 11.1052693 + 30.65472642 2 5.4147454 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- p-f potential ----- + 146.33618228 2 9.7712707 + 24.12787723 2 5.0739908 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +4 ----- d-f potential ----- + 67.51589667 2 7.6714231 + 9.87010415 2 4.1365647 + 28.34061627 2 11.3600000 + 4.94462923 2 5.6800000 +RH-ECP GEN 28 3 +2 ----- f-ul potential ----- + -30.09345572 2 12.3100000 + -5.21848192 2 6.1600000 +4 ----- s-f potential ----- + 225.34775353 2 11.7200000 + 32.82318898 2 5.8200000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- p-f potential ----- + 158.70941159 2 10.4200000 + 26.44410049 2 5.4500000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +4 ----- d-f potential ----- + 62.75862572 2 8.8200000 + 10.97871947 2 3.8700000 + 30.09345572 2 12.3100000 + 5.21848192 2 6.1600000 +PD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -31.92955431 2 13.2700000 + -5.39821694 2 6.6300000 +4 ----- s-f potential ----- + 240.22904033 2 12.4300000 + 35.17194347 2 6.1707594 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- p-f potential ----- + 170.41727605 2 11.0800000 + 28.47213287 2 5.8295541 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +4 ----- d-f potential ----- + 69.01384488 2 9.5100000 + 11.75086158 2 4.1397811 + 31.92955431 2 13.2700000 + 5.39821694 2 6.6300000 +AG-ECP GEN 28 3 +2 ----- f-ul potential ----- + -33.68992012 2 14.2200000 + -5.53112021 2 7.1100000 +4 ----- s-f potential ----- + 255.13936452 2 13.1300000 + 36.86612154 2 6.5100000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- p-f potential ----- + 182.18186871 2 11.7400000 + 30.35775148 2 6.2000000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +4 ----- d-f potential ----- + 73.71926087 2 10.2100000 + 12.50211712 2 4.3800000 + 33.68992012 2 14.2200000 + 5.53112021 2 7.1100000 +CD-ECP GEN 28 3 +2 ----- f-ul potential ----- + -35.47662555 2 15.1847957 + -5.61767685 2 7.5923978 +4 ----- s-f potential ----- + 270.00948324 2 13.8358689 + 38.76730798 2 6.8572704 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- p-f potential ----- + 193.82962939 2 12.4049710 + 31.89652523 2 6.5677995 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +4 ----- d-f potential ----- + 79.19364700 2 10.8969253 + 13.23082674 2 4.6411649 + 35.47662555 2 15.1847957 + 5.61767685 2 7.5923978 +IN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -13.72807800 2 12.53905600 + -18.20686600 2 12.55256100 +4 ----- s-f potential ----- + 281.12235000 2 15.39282200 + 61.90147000 2 8.05586400 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- p-f potential ----- + 67.46215400 2 13.92867200 + 134.94925000 2 13.34723400 + 14.74614000 2 7.61413200 + 29.63926200 2 7.31836500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +6 ----- d-f potential ----- + 35.49325400 2 14.03471500 + 53.17877300 2 14.51161600 + 9.17728100 2 5.55055000 + 12.39241000 2 5.05941500 + 13.72807800 2 12.53905600 + 18.20686600 2 12.55256100 +SN-ECP GEN 28 3 +2 ----- f-ul potential ----- + -12.57633300 2 12.28234800 + -16.59594400 2 12.27215000 +4 ----- s-f potential ----- + 279.98868200 2 17.42041400 + 62.37781000 2 7.63115500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- p-f potential ----- + 66.16252300 2 16.13102400 + 132.17439600 2 15.62807700 + 16.33941700 2 7.32560800 + 32.48895900 2 6.94251900 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +6 ----- d-f potential ----- + 36.38744100 2 15.51497600 + 54.50784100 2 15.18816000 + 8.69682300 2 5.45602400 + 12.84020800 2 5.36310500 + 12.57633300 2 12.28234800 + 16.59594400 2 12.27215000 +SB-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.36680100 2 14.44497800 + -20.29613800 2 14.44929500 +4 ----- s-f potential ----- + 281.07158100 2 16.33086500 + 61.71660400 2 8.55654200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- p-f potential ----- + 67.45738000 2 14.47033700 + 134.93350300 2 13.81619400 + 14.71634400 2 8.42492400 + 29.51851200 2 8.09272800 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +6 ----- d-f potential ----- + 35.44781500 2 14.88633100 + 53.14346600 2 15.14631900 + 9.17922300 2 5.90826700 + 13.24025300 2 5.59432200 + 15.36680100 2 14.44497800 + 20.29613800 2 14.44929500 +TE-ECP GEN 28 3 +2 ----- f-ul potential ----- + -15.74545000 2 15.20616800 + -20.74244800 2 15.20170200 +4 ----- s-f potential ----- + 281.04584300 2 16.81447300 + 61.62065600 2 8.79352600 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- p-f potential ----- + 67.44946400 2 14.87780100 + 134.90430400 2 14.26973100 + 14.68954700 2 8.72443500 + 29.41506300 2 8.29151500 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +6 ----- d-f potential ----- + 35.43205700 2 15.20500800 + 53.13568700 2 15.22584800 + 9.06980200 2 6.07176900 + 13.12230400 2 5.80476000 + 15.74545000 2 15.20616800 + 20.74244800 2 15.20170200 +I-ECP GEN 28 3 +4 ----- f-ul potential ----- + -21.84204000 2 19.45860900 + -28.46819100 2 19.34926000 + -0.24371300 2 4.82376700 + -0.32080400 2 4.88431500 +7 ----- s-f potential ----- + 49.99429300 2 40.01583500 + 281.02531700 2 17.42974700 + 61.57332600 2 9.00548400 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +8 ----- p-f potential ----- + 67.44284100 2 15.35546600 + 134.88113700 2 14.97183300 + 14.67505100 2 8.96016400 + 29.37566600 2 8.25909600 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +10 ----- d-f potential ----- + 35.43952900 2 15.06890800 + 53.17605700 2 14.55532200 + 9.06719500 2 6.71864700 + 13.20693700 2 6.45639300 + 0.08933500 2 1.19177900 + 0.05238000 2 1.29115700 + 21.84204000 2 19.45860900 + 28.46819100 2 19.34926000 + 0.24371300 2 4.82376700 + 0.32080400 2 4.88431500 +XE-ECP GEN 28 3 +4 ----- f-ul potential ----- + -23.08929500 2 20.88155700 + -30.07447500 2 20.78344300 + -0.28822700 2 5.25338900 + -0.38692400 2 5.36118800 +7 ----- s-f potential ----- + 49.99796200 2 40.00518400 + 281.01330300 2 17.81221400 + 61.53825500 2 9.30415000 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +8 ----- p-f potential ----- + 67.43914200 2 15.70177200 + 134.87471100 2 15.25860800 + 14.66330000 2 9.29218400 + 29.35473000 2 8.55900300 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +10 ----- d-f potential ----- + 35.43690800 2 15.18560000 + 53.19577200 2 14.28450000 + 9.04623200 2 7.12188900 + 13.22368100 2 6.99196300 + 0.08485300 2 0.62394600 + 0.04415500 2 0.64728400 + 23.08929500 2 20.88155700 + 30.07447500 2 20.78344300 + 0.28822700 2 5.25338900 + 0.38692400 2 5.36118800 +CS-ECP GEN 46 3 +1 ----- f-ul potential ----- + -28.8843090 2 3.1232690 +3 ----- s-f potential ----- + 84.5477300 2 4.0797500 + 16.6541730 2 2.4174060 + 28.8843090 2 3.1232690 +3 ----- p-f potential ----- + 157.0490590 2 5.5140800 + 26.4233070 2 2.1603160 + 28.8843090 2 3.1232690 +3 ----- d-f potential ----- + 13.1727530 2 1.8074100 + 3.3428330 2 0.8581820 + 28.8843090 2 3.1232690 +BA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -33.4731740 2 3.5894650 +3 ----- s-f potential ----- + 427.8458160 2 9.5269860 + 204.4175300 2 4.4875100 + 33.4731740 2 3.5894650 +3 ----- p-f potential ----- + 293.6058640 2 8.3159300 + 294.1933160 2 4.2922170 + 33.4731740 2 3.5894650 +3 ----- d-f potential ----- + 112.5504020 2 5.9161080 + 181.7826210 2 2.8748420 + 33.4731740 2 3.5894650 +LA-ECP GEN 46 3 +1 ----- f-ul potential ----- + -36.0100160 2 4.0286000 +3 ----- s-f potential ----- + 91.9321770 2 3.3099000 + -3.7887640 2 1.6550000 + 36.0100160 2 4.0286000 +3 ----- p-f potential ----- + 63.7594860 2 2.8368000 + -0.6479580 2 1.4184000 + 36.0100160 2 4.0286000 +3 ----- d-f potential ----- + 36.1161730 2 2.0213000 + 0.2191140 2 1.0107000 + 36.0100160 2 4.0286000 +HF-ECP GEN 60 3 +1 ----- f-ul potential ----- + 10.04672251 2 1.78576984 +3 ----- s-f potential ----- + 1499.28471073 2 14.76995900 + 40.28210136 2 7.38497940 + -10.04672251 2 1.78576984 +3 ----- p-f potential ----- + 397.73300533 2 9.84948950 + 19.31640586 2 4.92474450 + -10.04672251 2 1.78576984 +3 ----- d-f potential ----- + 101.32980526 2 6.09675640 + 5.87343821 2 3.04837820 + -10.04672251 2 1.78576984 +TA-ECP GEN 60 3 +1 ----- f-ul potential ----- + 12.01796094 2 2.01788111 +3 ----- s-f potential ----- + 1345.88064703 2 14.54640770 + 36.76680620 2 7.27320380 + -12.01796094 2 2.01788111 +3 ----- p-f potential ----- + 378.42530145 2 9.93556529 + 22.29309086 2 4.96778243 + -12.01796094 2 2.01788111 +3 ----- d-f potential ----- + 104.88395571 2 6.34737691 + 8.75584805 2 3.17368846 + -12.01796094 2 2.01788111 +W-ECP GEN 60 3 +1 ----- f-ul potential ----- + 14.15257947 2 2.25888846 +3 ----- s-f potential ----- + 1192.39588226 2 14.32285640 + 32.52293315 2 7.16142810 + -14.15257947 2 2.25888846 +3 ----- p-f potential ----- + 359.03196711 2 10.02164110 + 24.03038019 2 5.01082040 + -14.15257947 2 2.25888846 +3 ----- d-f potential ----- + 108.30134897 2 6.59799743 + 10.98252827 2 3.29899871 + -14.15257947 2 2.25888846 +RE-ECP GEN 60 3 +1 ----- f-ul potential ----- + 16.44985227 2 2.50865059 +3 ----- s-f potential ----- + 1038.95157226 2 14.09930510 + 29.56173830 2 7.04965250 + -16.44985227 2 2.50865059 +3 ----- p-f potential ----- + 339.54350965 2 10.10771690 + 24.91369646 2 5.05385830 + -16.44985227 2 2.50865059 +3 ----- d-f potential ----- + 111.69965275 2 6.84861794 + 12.62432927 2 3.42430897 + -16.44985227 2 2.50865059 +OS-ECP GEN 60 3 +1 ----- f-ul potential ----- + 18.90945701 2 2.76707510 +3 ----- s-f potential ----- + 885.40571914 2 13.87575390 + 25.96704014 2 6.93787690 + -18.90945701 2 2.76707510 +3 ----- p-f potential ----- + 320.08390185 2 10.19379260 + 26.14876493 2 5.09689620 + -18.90945701 2 2.76707510 +3 ----- d-f potential ----- + 115.04484313 2 7.09923846 + 13.62257457 2 3.54961923 + -18.90945701 2 2.76707510 +IR-ECP GEN 60 3 +1 ----- f-ul potential ----- + 21.53103107 2 3.03407192 +3 ----- s-f potential ----- + 732.26919978 2 13.65220260 + 26.48472087 2 6.82610130 + -21.53103107 2 3.03407192 +3 ----- p-f potential ----- + 299.48947357 2 10.27986840 + 26.46623354 2 5.13993410 + -21.53103107 2 3.03407192 +3 ----- d-f potential ----- + 124.45759451 2 7.34985897 + 14.03599518 2 3.67492949 + -21.53103107 2 3.03407192 +PT-ECP GEN 60 3 +1 ----- f-ul potential ----- + 24.31437573 2 3.30956857 +3 ----- s-f potential ----- + 579.22386092 2 13.42865130 + 29.66949062 2 6.71432560 + -24.31437573 2 3.30956857 +3 ----- p-f potential ----- + 280.86077422 2 10.36594420 + 26.74538204 2 5.18297210 + -24.31437573 2 3.30956857 +3 ----- d-f potential ----- + 120.39644429 2 7.60047949 + 15.81092058 2 3.80023974 + -24.31437573 2 3.30956857 +AU-ECP GEN 60 3 +2 ----- f-ul potential ----- + 30.49008890 2 4.78982000 + 5.17107381 2 2.39491000 +4 ----- s-f potential ----- + 426.84667920 2 13.20510000 + 37.00708285 2 6.60255000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- p-f potential ----- + 261.19958038 2 10.45202000 + 26.96249604 2 5.22601000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +4 ----- d-f potential ----- + 124.79066561 2 7.85110000 + 16.30072573 2 3.92555000 + -30.49008890 2 4.78982000 + -5.17107381 2 2.39491000 +HG-ECP GEN 60 3 +1 ----- f-ul potential ----- + 30.36499643 2 3.88579112 +3 ----- s-f potential ----- + 275.73721174 2 12.98154870 + 49.08921249 2 6.49077440 + -30.36499643 2 3.88579112 +3 ----- p-f potential ----- + 241.54007398 2 10.53809580 + 27.39659081 2 5.26904790 + -30.36499643 2 3.88579112 +3 ----- d-f potential ----- + 127.86700761 2 8.10172051 + 16.60831151 2 4.05086026 + -30.36499643 2 3.88579112 +TL-ECP GEN 60 3 +4 ----- f-ul potential ----- + 15.82548800 2 5.62639900 + 21.10402100 2 5.54895200 + 2.91512700 2 2.87494600 + 3.89690300 2 2.82145100 +6 ----- s-f potential ----- + 281.28466300 2 12.16780500 + 62.43425100 2 8.29490900 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- p-f potential ----- + 4.63340800 2 7.15149200 + 9.34175600 2 5.17286500 + 72.29925300 2 9.89107200 + 144.55803700 2 9.00339100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +8 ----- d-f potential ----- + 35.94303900 2 7.13021800 + 53.90959300 2 6.92690600 + 10.38193900 2 5.41757000 + 15.58382200 2 5.13868100 + -15.82548800 2 5.62639900 + -21.10402100 2 5.54895200 + -2.91512700 2 2.87494600 + -3.89690300 2 2.82145100 +PB-ECP GEN 60 3 +2 ----- f-ul potential ----- + 12.20989200 2 3.88751200 + 16.19029100 2 3.81196300 +4 ----- s-f potential ----- + 281.28549900 2 12.29630300 + 62.52021700 2 8.63263400 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- p-f potential ----- + 72.27689700 2 10.24179000 + 144.59108300 2 8.92417600 + 4.75869300 2 6.58134200 + 9.94062100 2 6.25540300 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +6 ----- d-f potential ----- + 35.84850700 2 7.75433600 + 53.72434200 2 7.72028100 + 10.11525600 2 4.97026400 + 14.83373100 2 4.56378900 + -12.20989200 2 3.88751200 + -16.19029100 2 3.81196300 +BI-ECP GEN 60 3 +2 ----- f-ul potential ----- + 13.71338300 2 4.21454600 + 18.19430800 2 4.13340000 +4 ----- s-f potential ----- + 283.26422700 2 13.04309000 + 62.47195900 2 8.22168200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- p-f potential ----- + 72.00149900 2 10.46777700 + 144.00227700 2 9.11890100 + 5.00794500 2 6.75479100 + 9.99155000 2 6.25259200 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +6 ----- d-f potential ----- + 36.39625900 2 8.08147400 + 54.59766400 2 7.89059500 + 9.98429400 2 4.95555600 + 14.98148500 2 4.70455900 + -13.71338300 2 4.21454600 + -18.19430800 2 4.13340000 +PO-ECP GEN 60 3 +4 ----- f-ul potential ----- + 17.42829500 2 5.01327000 + 23.38035300 2 4.98464000 + 0.16339200 2 1.32676000 + 0.32456600 2 1.52875800 +6 ----- s-f potential ----- + 283.24470600 2 13.27722700 + 62.39646100 2 8.39951800 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- p-f potential ----- + 71.99171600 2 10.66568200 + 143.97187100 2 9.28375300 + 4.94961500 2 6.87274900 + 9.74049900 2 6.32615000 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +8 ----- d-f potential ----- + 36.37838300 2 8.21486600 + 54.56271500 2 8.00869600 + 9.88949900 2 5.05522700 + 14.69387700 2 4.78255300 + -17.42829500 2 5.01327000 + -23.38035300 2 4.98464000 + -0.16339200 2 1.32676000 + -0.32456600 2 1.52875800 +AT-ECP GEN 60 3 +4 ----- f-ul potential ----- + 19.87019800 2 5.81216300 + 26.41645200 2 5.75371500 + 0.99497000 2 2.51347200 + 1.49070100 2 2.53626100 +7 ----- s-f potential ----- + 49.95715800 2 30.20083200 + 283.21037100 2 13.61230600 + 62.28105200 2 8.52934000 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- p-f potential ----- + 71.98237100 2 10.85406500 + 143.90353200 2 9.46822900 + 4.87175900 2 7.03111400 + 8.98305900 2 6.14385800 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +8 ----- d-f potential ----- + 36.36323700 2 8.31351500 + 54.54897000 2 7.99896500 + 9.77628500 2 5.17996600 + 14.26475500 2 4.94222600 + -19.87019800 2 5.81216300 + -26.41645200 2 5.75371500 + -0.99497000 2 2.51347200 + -1.49070100 2 2.53626100 +RN-ECP GEN 60 3 +4 ----- f-ul potential ----- + 21.79729000 2 6.34857100 + 28.94680500 2 6.29594900 + 1.44736500 2 2.88211800 + 2.17796400 2 2.90804800 +7 ----- s-f potential ----- + 49.96555100 2 30.15124200 + 283.07000000 2 14.52124100 + 62.00287000 2 8.05203800 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- p-f potential ----- + 71.96911900 2 11.00994200 + 143.86055900 2 9.61762500 + 4.71476100 2 7.33600800 + 9.01306500 2 6.40625300 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +8 ----- d-f potential ----- + 36.36836500 2 8.36922000 + 54.55176100 2 8.11697500 + 9.63448700 2 5.35365600 + 14.38790200 2 5.09721200 + -21.79729000 2 6.34857100 + -28.94680500 2 6.29594900 + -1.44736500 2 2.88211800 + -2.17796400 2 2.90804800 +$END diff --git a/data/basis/install.py b/data/basis/install.py index 07c03a7e..6fa3eeb6 100755 --- a/data/basis/install.py +++ b/data/basis/install.py @@ -1,6 +1,8 @@ #!/usr/bin/env python3 -conversion = [ +"""Installs the default basis set files from the BSE command-line tool.""" + +conversion = { "3-21g" : "3-21G", "4-31g" : "4-31G", "6-311g" : "6-311G", @@ -38,7 +40,6 @@ conversion = [ "aug-cc-pwcvqz" : "aug-cc-pwCVQZ", "aug-cc-pwcvtz" : "aug-cc-pwCVTZ", "cc-pcv5z" : "cc-pCV5Z", -"cc-pcv6z" : "cc-pCV6Z", "cc-pcvdz" : "cc-pCVDZ", "cc-pcvqz" : "cc-pCVQZ", "cc-pcvtz" : "cc-pCVTZ", @@ -90,15 +91,17 @@ conversion = [ "pvdz_ahlrichs" : "Ahlrichs pVDZ", "sto-2g" : "STO-2G", "sto-3g" : "STO-3G", +"sto-4g" : "STO-4G", +"sto-5g" : "STO-5G", "sto-6g" : "STO-6G", "sto-3g_star" : "STO-3G*", -"sto-6g_star" : "STO-6G*", -] +} import basis_set_exchange as bse for filename in conversion.keys(): - data = bse.get_basis(conversion[filename], fmt='gamess_us') + print(filename) + data = bse.get_basis(conversion[filename], fmt='gamess_us',uncontract_general=True,uncontract_spdf=True) with open(filename,'w') as f: f.write(data) diff --git a/data/basis/jul-cc-pv_d+d_z b/data/basis/jul-cc-pv_d+d_z new file mode 100644 index 00000000..8669c616 --- /dev/null +++ b/data/basis/jul-cc-pv_d+d_z @@ -0,0 +1,862 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jul-cc-pV(D+d)Z +! Description: jul-cc-pV(D+d)Z basis of Papajak/Truhlar +! Role: orbital +! Version: 0 (Data from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 13.0100000 0.0196850 +2 1.9620000 0.1379770 +3 0.4446000 0.4781480 +S 1 +1 0.1220000 1.0000000 +P 1 +1 0.7270000 1.0000000 + +HELIUM +S 3 +1 38.3600000 0.0238090 +2 5.7700000 0.1548910 +3 1.2400000 0.4699870 +S 1 +1 0.2976000 1.0000000 +P 1 +1 1.2750000 1.0000000 + +LITHIUM +S 8 +1 1469.0000000 0.0007660 +2 220.5000000 0.0058920 +3 50.2600000 0.0296710 +4 14.2400000 0.1091800 +5 4.5810000 0.2827890 +6 1.5800000 0.4531230 +7 0.5640000 0.2747740 +8 0.0734500 0.0097510 +S 8 +1 1469.0000000 -0.0001200 +2 220.5000000 -0.0009230 +3 50.2600000 -0.0046890 +4 14.2400000 -0.0176820 +5 4.5810000 -0.0489020 +6 1.5800000 -0.0960090 +7 0.5640000 -0.1363800 +8 0.0734500 0.5751020 +S 1 +1 0.0280500 1.0000000 +S 1 +1 0.0086400 1.0000000 +P 3 +1 1.5340000 0.0227840 +2 0.2749000 0.1391070 +3 0.0736200 0.5003750 +P 1 +1 0.0240300 1.0000000 +P 1 +1 0.0057900 1.0000000 +D 1 +1 0.1239000 1.0000000 +D 1 +1 0.0725000 1.0000000 + +BERYLLIUM +S 8 +1 2940.0000000 0.0006800 +2 441.2000000 0.0052360 +3 100.5000000 0.0266060 +4 28.4300000 0.0999930 +5 9.1690000 0.2697020 +6 3.1960000 0.4514690 +7 1.1590000 0.2950740 +8 0.1811000 0.0125870 +S 8 +1 2940.0000000 -0.0001230 +2 441.2000000 -0.0009660 +3 100.5000000 -0.0048310 +4 28.4300000 -0.0193140 +5 9.1690000 -0.0532800 +6 3.1960000 -0.1207230 +7 1.1590000 -0.1334350 +8 0.1811000 0.5307670 +S 1 +1 0.0589000 1.0000000 +S 1 +1 0.0187700 1.0000000 +P 3 +1 3.6190000 0.0291110 +2 0.7110000 0.1693650 +3 0.1951000 0.5134580 +P 1 +1 0.0601800 1.0000000 +P 1 +1 0.0085000 1.0000000 +D 1 +1 0.2380000 1.0000000 +D 1 +1 0.0740000 1.0000000 + +BORON +S 8 +1 4570.0000000 0.0006960 +2 685.9000000 0.0053530 +3 156.5000000 0.0271340 +4 44.4700000 0.1013800 +5 14.4800000 0.2720550 +6 5.1310000 0.4484030 +7 1.8980000 0.2901230 +8 0.3329000 0.0143220 +S 8 +1 4570.0000000 -0.0001390 +2 685.9000000 -0.0010970 +3 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0.2380000 1.0000000 +$END \ No newline at end of file diff --git a/data/basis/jul-cc-pv_q+d_z b/data/basis/jul-cc-pv_q+d_z new file mode 100644 index 00000000..27a6e36e --- /dev/null +++ b/data/basis/jul-cc-pv_q+d_z @@ -0,0 +1,1336 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jul-cc-pV(Q+d)Z +! Description: jul-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jul-cc-pV(T+d)Z +! Description: jul-cc-pV(T+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jun-cc-pV(D+d)Z +! Description: jun-cc-pV(D+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jun-cc-pV(Q+d)Z +! Description: jun-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: jun-cc-pV(T+d)Z +! Description: jun-cc-pV(T+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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/dev/null +++ b/data/basis/lanl08 @@ -0,0 +1,2773 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08 +! Description: LANL08(uncontracted) +! Role: orbital +! 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1.0000000 + +MERCURY +S 1 +1 0.5275000 1.0000000 +S 1 +1 0.2334000 1.0000000 +S 1 +1 0.0686100 1.0000000 +P 1 +1 0.6503000 1.0000000 +P 1 +1 0.1368000 1.0000000 +P 1 +1 0.0425600 1.0000000 +D 1 +1 1.4840000 1.0000000 +D 1 +1 0.5605000 1.0000000 +D 1 +1 0.1923000 1.0000000 + +THALLIUM +S 1 +1 0.5355000 1.0000000 +S 1 +1 0.3082000 1.0000000 +S 1 +1 0.0818300 1.0000000 +P 1 +1 0.7977000 1.0000000 +P 1 +1 0.1498000 1.0000000 +P 1 +1 0.0443500 1.0000000 +D 1 +1 8.6550000 1.0000000 +D 1 +1 1.4150000 1.0000000 +D 1 +1 0.4442000 1.0000000 + +LEAD +S 1 +1 0.5135000 1.0000000 +S 1 +1 0.3756000 1.0000000 +S 1 +1 0.0944000 1.0000000 +P 1 +1 0.8748000 1.0000000 +P 1 +1 0.1843000 1.0000000 +P 1 +1 0.0598000 1.0000000 + +BISMUTH +S 1 +1 0.5744000 1.0000000 +S 1 +1 0.3851000 1.0000000 +S 1 +1 0.1050000 1.0000000 +P 1 +1 0.9105000 1.0000000 +P 1 +1 0.2194000 1.0000000 +P 1 +1 0.0745000 1.0000000 +$END + +$ECP +NA-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 175.5502590 + -47.4902024 2 35.0516791 + -17.2283007 2 7.9060270 + -6.0637782 2 2.3365719 + -0.7299393 2 0.7799867 +5 ----- s-d potential ----- + 3.0000000 0 243.3605846 + 36.2847626 1 41.5764759 + 72.9304880 2 13.2649167 + 23.8401151 2 3.6797165 + 6.0123861 2 0.9764209 +6 ----- p-d potential ----- + 5.0000000 0 1257.2650682 + 117.4495683 1 189.6248810 + 423.3986704 2 54.5247759 + 109.3247297 2 13.7449955 + 31.3701656 2 3.6813579 + 7.1241813 2 0.9461106 +MG-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 237.5484804 + -55.8993968 2 47.7520367 + -20.1391957 2 10.7837852 + -7.0679107 2 3.1992124 + -0.8133109 2 1.0636953 +5 ----- s-d potential ----- + 3.0000000 0 348.3008631 + 44.0075660 1 59.4680133 + 107.3861344 2 19.0767582 + 35.8289088 2 5.2965613 + 10.1143435 2 1.3867373 +6 ----- p-d potential ----- + 5.0000000 0 1256.8739085 + 117.1053672 1 189.8608839 + 420.5972073 2 54.6949631 + 107.6122959 2 13.8990137 + 29.1002576 2 3.9597181 + 7.0875570 2 1.2552787 +AL-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 304.7291926 + -63.8079837 2 61.5299768 + -22.8972174 2 13.9259006 + -8.0063232 2 4.1463626 + -0.8829345 2 1.3715443 +5 ----- s-d potential ----- + 3.0000000 0 467.8437756 + 50.9705682 1 79.3992216 + 143.8716460 2 25.4035967 + 48.0055753 2 6.9954696 + 14.0114180 2 1.7860129 +6 ----- p-d potential ----- + 5.0000000 0 776.2717190 + 93.0595424 1 118.4992254 + 266.7686329 2 34.4107276 + 70.0725805 2 8.7859563 + 17.2290839 2 2.3406228 + 0.7105331 2 0.7398386 +SI-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 505.3137693 + -84.9236087 2 103.2221026 + -30.3299410 2 23.4569248 + -12.1049046 2 6.7505693 + -1.8945408 2 2.1603140 +5 ----- s-d potential ----- + 3.0000000 0 689.4910719 + 60.5206833 1 114.1728510 + 201.3086137 2 35.7424336 + 65.9399745 2 9.4529586 + 19.0300789 2 2.2543590 +6 ----- p-d potential ----- + 5.0000000 0 88.9379355 + 6.6413817 1 76.7773538 + 247.5972416 2 56.1480987 + 129.3715380 2 21.1874014 + 47.4617107 2 6.8277276 + 11.7376574 2 2.1001192 +P-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 462.1211423 + -79.4864658 2 93.6863701 + -28.3668251 2 21.2349094 + -9.8577589 2 6.3388415 + -1.0163783 2 2.0620684 +5 ----- s-d potential ----- + 3.0000000 0 78.0831823 + 12.9104154 1 58.9576810 + 150.0250298 2 36.0571255 + 71.7083146 2 11.2464453 + 23.0397012 2 2.6757561 +6 ----- p-d potential ----- + 5.0000000 0 75.1617880 + 6.3446507 1 57.4544041 + 198.5585104 2 47.9481748 + 111.1470820 2 18.4588360 + 40.3944144 2 5.9414190 + 6.4483233 2 1.8487507 +S-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 532.6685222 + -85.3593846 2 108.1342248 + -30.4513290 2 24.5697664 + -10.3745886 2 7.3702438 + -0.9899295 2 2.3712569 +5 ----- s-d potential ----- + 3.0000000 0 106.3176781 + 10.6284036 1 100.8245833 + 223.6360469 2 53.5858472 + 93.6460845 2 15.3706332 + 28.7609065 2 3.1778402 +6 ----- p-d potential ----- + 5.0000000 0 101.9709185 + 6.0969842 1 93.2808973 + 285.4425500 2 65.1431772 + 147.1448413 2 24.6347440 + 53.6569778 2 7.8120535 + 8.9249559 2 2.3112730 +CL-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 94.8130000 + 66.2729170 2 165.6440000 + -28.9685950 2 30.8317000 + -12.8663370 2 10.5841000 + -1.7102170 2 3.7704000 +5 ----- s-d potential ----- + 3.0000000 0 128.8391000 + 12.8528510 1 120.3786000 + 275.6723980 2 63.5622000 + 115.6777120 2 18.0695000 + 35.0606090 2 3.8142000 +6 ----- p-d potential ----- + 5.0000000 0 216.5263000 + 7.4794860 1 46.5723000 + 613.0320000 2 147.4685000 + 280.8006850 2 48.9869000 + 107.8788240 2 13.2096000 + 15.3439560 2 3.1831000 +AR-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 711.5242175 + -99.0606669 2 144.6708689 + -35.2711767 2 32.9246992 + -11.8151947 2 9.9103877 + -1.0453382 2 3.1328926 +5 ----- s-d potential ----- + 3.0000000 0 152.8553033 + 11.2465621 1 82.1424792 + 250.7412812 2 83.7154800 + 139.1606543 2 23.8557161 + 41.2897981 2 4.3128823 +6 ----- p-d potential ----- + 5.0000000 0 212.5573747 + 5.2787358 1 266.4884712 + 631.7135166 2 139.9222477 + 305.1649809 2 50.1097659 + 106.4807615 2 14.5537276 + 17.0215765 2 3.4828623 +K-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 1067.1081575 + -124.3469306 2 218.4185142 + -43.9937468 2 50.0433502 + -16.5946158 2 14.9374500 + -1.8728686 2 5.0996937 +3 ----- s-d potential ----- + 3.0000000 0 16.5503988 + 10.4828609 1 19.1641591 + 45.4561569 2 4.8910684 +5 ----- p-d potential ----- + 5.0000000 0 95.3645855 + 5.5748307 1 119.1209062 + 309.6493189 2 57.0795815 + 125.5951809 2 17.4450910 + 23.1977649 2 4.4636131 +CA-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 1270.4543808 + -136.3684190 2 260.2495057 + -48.3403600 2 59.7068501 + -18.5141902 2 17.6818150 + -2.2114740 2 5.9668207 +3 ----- s-d potential ----- + 3.0000000 0 18.6029912 + 11.7228027 1 21.4138971 + 54.2117561 2 5.6851879 +5 ----- p-d potential ----- + 5.0000000 0 134.7687233 + 5.1639340 1 181.8458004 + 442.8686022 2 80.9240132 + 175.0255989 2 23.3806993 + 28.8217434 2 5.1868564 +SC-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 237.3166528 + -48.9695553 2 42.6489004 + -8.7066044 2 10.6211229 +5 ----- s-d potential ----- + 3.0000000 0 69.2552324 + 17.0584559 1 58.8953416 + 167.9595412 2 27.2637459 + 179.8382113 2 5.4737304 + -121.1523144 2 5.1523607 +6 ----- p-d potential ----- + 5.0000000 0 77.2512970 + 6.1088195 1 44.4527155 + 192.9384914 2 53.6854752 + 127.2274755 2 18.9421170 + 68.0945974 2 4.7970573 + -41.6469108 2 4.4142925 +TI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 265.3263909 + -51.8427816 2 47.7687815 + -9.1429145 2 11.8903334 +5 ----- s-d potential ----- + 3.0000000 0 81.4730696 + 19.4825579 1 72.6496724 + 207.3349279 2 31.8128213 + 235.6744501 2 6.1664468 + -166.8784387 2 5.8268347 +5 ----- p-d potential ----- + 5.0000000 0 50.2966943 + 5.5348822 1 63.5089754 + 177.8419384 2 26.0996084 + 107.4207153 2 5.6022573 + -71.9065902 2 5.2171069 +V-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 296.4487582 + -54.8909808 2 53.5015052 + -9.7010586 2 13.3204510 +5 ----- s-d potential ----- + 3.0000000 0 93.2193654 + 22.5345689 1 71.1029567 + 216.5634009 2 33.8766993 + 252.6822538 2 6.8691200 + -176.2671654 2 6.4804722 +5 ----- p-d potential ----- + 5.0000000 0 52.0953977 + 5.7003555 1 65.6778411 + 182.9054274 2 27.4703764 + 117.2756226 2 6.2352020 + -78.5829134 2 5.8139909 +CR-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 329.2720539 + -57.9409398 2 59.5487597 + -10.2623285 2 14.8265966 +5 ----- s-d potential ----- + 3.0000000 0 100.0260653 + 25.2534599 1 67.8468124 + 210.6472366 2 34.6771006 + 235.2819587 2 7.6757005 + -152.5343461 2 7.2077427 +5 ----- p-d potential ----- + 5.0000000 0 47.9723321 + 5.6390266 1 59.6224873 + 164.8362198 2 26.0432600 + 106.0168018 2 6.5582692 + -69.8585468 2 6.1268236 +MN-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 357.3914469 + -60.2990287 2 64.6477389 + -10.4217834 2 16.0960833 +5 ----- s-d potential ----- + 3.0000000 0 107.4127215 + 16.2591819 1 111.4958973 + 276.9373928 2 46.5568346 + 241.3174342 2 8.3688135 + -146.4635329 2 7.7237489 +5 ----- p-d potential ----- + 5.0000000 0 80.0415103 + 5.7589756 1 105.6043646 + 285.2918654 2 40.8300466 + 143.4222647 2 8.0098457 + -88.7031851 2 7.3390928 +FE-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 392.6149787 + -63.2667518 2 71.1756979 + -10.9613338 2 17.7320281 +5 ----- s-d potential ----- + 3.0000000 0 126.0571895 + 18.1729137 1 138.1264251 + 339.1231164 2 54.2098858 + 317.1068012 2 9.2837966 + -207.3421649 2 8.6289082 +5 ----- p-d potential ----- + 5.0000000 0 83.1759490 + 5.9535930 1 106.0559938 + 294.2665527 2 42.8284937 + 154.4244635 2 8.7701805 + -95.3164249 2 8.0397818 +CO-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 434.1076104 + -66.7240276 2 78.8402758 + -11.7192243 2 19.6037749 +4 ----- s-d potential ----- + 3.0000000 0 151.2307582 + 20.1553110 1 169.6790026 + 413.3762244 2 64.9909423 + 133.8727705 2 12.5076287 +4 ----- p-d potential ----- + 5.0000000 0 92.7319924 + 6.1892353 1 121.1910183 + 326.3215919 2 48.6265909 + 73.8788970 2 11.9966971 +NI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 469.9324331 + -69.4084805 2 85.4236411 + -12.0951020 2 21.2674984 +4 ----- s-d potential ----- + 3.0000000 0 162.1686097 + 22.0253618 1 176.5333232 + 443.0181088 2 68.9562010 + 145.5696411 2 13.5792838 +4 ----- p-d potential ----- + 5.0000000 0 69.0181506 + 4.9882824 1 275.5955596 + 256.6945853 2 47.1315453 + 78.4754450 2 12.9874075 +CU-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 511.9951763 + -72.5548282 2 93.2801074 + -12.7450231 2 23.2206669 +4 ----- s-d potential ----- + 3.0000000 0 173.1180854 + 23.8351825 1 185.2419886 + 473.8930488 2 73.1517847 + 157.6345823 2 14.6884157 +4 ----- p-d potential ----- + 5.0000000 0 100.7191369 + 6.4990936 1 130.8345665 + 351.4605395 2 53.8683720 + 85.5016036 2 14.0989469 +ZN-ECP GEN 18 3 +5 ----- f-ul potential ----- + -18.0000000 1 386.7379660 + -124.3527403 2 72.8587359 + -30.6601822 2 15.9066170 + -10.6358989 2 4.3502340 + -0.7683623 2 1.2842199 +5 ----- s-f potential ----- + 3.0000000 0 19.0867858 + 22.5234225 1 5.0231080 + 48.4465942 2 1.2701744 + -44.5560119 2 1.0671287 + 12.9983958 2 0.9264190 +5 ----- p-f potential ----- + 5.0000000 0 43.4927750 + 20.7435589 1 20.8692669 + 90.3027158 2 21.7118378 + 74.6610316 2 6.3616915 + 9.8894424 2 1.2291195 +3 ----- d-f potential ----- + -4.8490359 2 13.5851800 + 3.6913379 2 9.8373050 + -0.5037319 2 0.8373113 +GA-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 260.9051184 + -161.6248634 2 50.4244564 + -49.2659751 2 10.7195520 + -16.9305942 2 3.1563995 + -1.5149893 2 0.9502385 +5 ----- s-f potential ----- + 3.0000000 0 339.0575995 + 93.8597449 1 95.9625227 + 308.6495485 2 30.0989360 + 94.7290607 2 7.8907039 + 27.0931066 2 2.1154234 +5 ----- p-f potential ----- + 5.0000000 0 30.1202708 + 22.8495315 1 14.6143825 + 43.3974907 2 12.4639433 + 48.6203923 2 5.1039219 + 14.7365483 2 1.6566033 +5 ----- d-f potential ----- + 3.0000000 0 32.2704306 + 24.2994834 1 10.9444004 + 35.4415813 2 4.5111791 + 9.1055575 2 1.5561710 + 0.9601121 2 0.5550926 +GE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 318.2167583 + -180.9891676 2 61.5370967 + -55.0043909 2 13.2986899 + -19.7906526 2 3.8985215 + -1.8533572 2 1.2137666 +5 ----- s-f potential ----- + 3.0000000 0 205.1886932 + 65.2262558 1 68.9790278 + 225.2354522 2 27.9194879 + 94.0125472 2 8.5481650 + 29.9415005 2 2.3173734 +5 ----- p-f potential ----- + 5.0000000 0 33.2488002 + 23.4778157 1 15.7777247 + 45.0980414 2 14.9260722 + 56.3326957 2 5.8416394 + 16.6058640 2 1.8349575 +5 ----- d-f potential ----- + 3.0000000 0 42.0206343 + 23.7371518 1 19.2096363 + 56.4792249 2 9.4133917 + 25.8901835 2 3.3282907 + 3.0229836 2 0.8522331 +AS-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 375.4748803 + -198.3687357 2 72.6554769 + -60.4563798 2 15.9162677 + -22.3188274 2 4.6420251 + -2.1638290 2 1.4789182 +5 ----- s-f potential ----- + 3.0000000 0 105.8853870 + 31.8486777 1 62.5951846 + 200.9958215 2 34.5017431 + 102.6387604 2 10.3758594 + 34.1845359 2 2.5379347 +5 ----- p-f potential ----- + 5.0000000 0 37.6471440 + 24.2505747 1 17.2034665 + 48.9174963 2 18.9075709 + 66.5332259 2 6.8153452 + 19.6577666 2 2.0611853 +5 ----- d-f potential ----- + 3.0000000 0 52.0731335 + 23.3460712 1 28.0037824 + 80.7854919 2 14.7051208 + 40.2681347 2 4.7973194 + 4.8332790 2 1.1062763 +SE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 433.1931336 + -214.3841762 2 83.8952157 + -65.6918782 2 18.5839139 + -24.6153932 2 5.3955286 + -2.4481497 2 1.7474326 +5 ----- s-f potential ----- + 3.0000000 0 202.8986193 + 62.0295390 1 78.3820487 + 258.8555984 2 35.0753037 + 118.7800153 2 10.8769543 + 38.2355279 2 2.8005941 +5 ----- p-f potential ----- + 5.0000000 0 44.3011875 + 24.7973458 1 20.3874206 + 63.7575640 2 23.1889948 + 79.0512831 2 7.9777664 + 22.9520183 2 2.2988146 +5 ----- d-f potential ----- + 3.0000000 0 73.3628263 + 22.4705907 1 48.3835618 + 140.5492887 2 25.6297211 + 63.5781835 2 7.1705822 + 7.0753614 2 1.3639538 +BR-ECP GEN 28 3 +4 ----- f-ul potential ----- + -28.0000000 1 213.6143969 + -134.9268852 2 41.0585380 + -41.9271913 2 8.7086530 + -5.9336420 2 2.6074661 +4 ----- s-f potential ----- + 3.0000000 0 54.1980682 + 27.3430642 1 32.9053558 + 118.8028847 2 13.6744890 + 43.4354876 2 3.0341152 +5 ----- p-f potential ----- + 5.0000000 0 54.2563340 + 25.0504252 1 26.0095593 + 92.6157463 2 28.2012995 + 95.8249016 2 9.4341061 + 26.2684983 2 2.5321764 +5 ----- d-f potential ----- + 3.0000000 0 87.6328721 + 22.5533557 1 61.7373377 + 178.1241988 2 32.4385104 + 76.9924162 2 8.7537199 + 9.4818270 2 1.6633189 +KR-ECP GEN 28 3 +4 ----- f-ul potential ----- + -28.0000000 1 237.5470853 + -143.4259955 2 45.7406754 + -44.3723838 2 9.7073237 + -6.2911252 2 2.9320738 +4 ----- s-f potential ----- + 3.0000000 0 70.7606918 + 37.1893647 1 33.6809745 + 132.2973958 2 13.8075281 + 47.9346985 2 3.3188254 +5 ----- p-f potential ----- + 5.0000000 0 57.7676804 + 26.1564008 1 27.6779453 + 96.3176501 2 30.4757449 + 103.6632794 2 10.3642639 + 31.0779315 2 2.8470827 +5 ----- d-f potential ----- + 3.0000000 0 85.3902277 + 24.4356537 1 36.0781993 + 85.7229402 2 38.0387668 + 91.6970578 2 10.6069882 + 11.8300709 2 1.9390148 +RB-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0364362 0 879.5983664 + -20.8033052 1 142.0188695 + -115.4661910 2 40.9346882 + -42.5061293 2 9.9084802 + -5.5247889 2 3.1556041 +4 ----- s-f potential ----- + 2.9747910 0 70.9807215 + 36.1170435 1 38.6949807 + 152.2741068 2 15.9082035 + 53.7151906 2 3.7152659 +5 ----- p-f potential ----- + 4.9551026 0 93.3058684 + 24.2726236 1 47.1221370 + 215.2341411 2 48.8050640 + 151.6687666 2 14.3784949 + 33.8750280 2 3.0547807 +4 ----- d-f potential ----- + 3.0465224 0 33.0477430 + 29.4243624 1 9.9601880 + 33.4431808 2 3.7403577 + 11.1029460 2 0.8124208 +SR-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0384323 0 782.3804631 + -20.6174271 1 124.6542338 + -101.1737744 2 36.9874966 + -38.7743603 2 9.8828819 + -4.6479243 2 3.2829588 +4 ----- s-f potential ----- + 2.9989022 0 59.3240631 + 25.6552669 1 55.2038472 + 183.1818533 2 20.4692092 + 58.4384739 2 3.9588141 +5 ----- p-f potential ----- + 4.9551189 0 92.1201991 + 25.4472367 1 46.8132559 + 203.8002780 2 48.6566432 + 155.0518740 2 14.9503238 + 39.3605192 2 3.4268785 +5 ----- d-f potential ----- + 3.0056451 0 65.8291301 + 26.7064119 1 32.7282621 + 74.5756901 2 21.1146030 + 63.1742121 2 9.1071292 + 20.2961162 2 2.8110754 +Y-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0404817 0 578.4310349 + -20.6194344 1 152.7792004 + -116.7522279 2 44.9301524 + -43.7975806 2 11.4587918 + -5.4247609 2 3.7523267 +4 ----- s-f potential ----- + 2.9801339 0 59.4715114 + 34.7834676 1 17.2173553 + 28.8453246 2 18.4797093 + 64.7642088 2 4.3276192 +4 ----- p-f potential ----- + 4.9885783 0 45.7271005 + 19.6506564 1 49.4595886 + 194.0943181 2 18.9952373 + 43.1349769 2 3.6603193 +5 ----- d-f potential ----- + 3.0066647 0 62.8268435 + 25.9879250 1 31.8897904 + 85.7172897 2 18.3646572 + 48.7792568 2 7.3062400 + 11.4535104 2 2.4051635 +ZR-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0425843 0 645.9321873 + -20.2222409 1 134.7547401 + -101.8695172 2 42.3074619 + -41.6195784 2 12.0003227 + -4.6986160 2 4.1260454 +3 ----- s-f potential ----- + 2.7910559 0 117.6251862 + 41.9489459 1 22.9646089 + 67.7271866 2 4.5225298 +4 ----- p-f potential ----- + 4.9911144 0 47.1953145 + 20.7193172 1 48.0356033 + 195.5867758 2 19.4541456 + 48.2877176 2 4.0512875 +5 ----- d-f potential ----- + 3.0049226 0 79.9073983 + 25.9377989 1 45.8263798 + 125.1244934 2 26.9903522 + 70.7634022 2 9.6835718 + 15.0492822 2 2.7995666 +NB-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0447401 0 342.9638405 + -20.0535100 1 139.9308014 + -103.7244021 2 43.3523405 + -41.0459165 2 12.4448533 + -4.2046219 2 4.3204837 +3 ----- s-f potential ----- + 2.7964669 0 112.8630617 + 42.8845786 1 22.9678676 + 75.1876966 2 4.9340673 +4 ----- p-f potential ----- + 4.9461846 0 63.6801963 + 24.8316376 1 23.0912429 + 137.9183292 2 24.4283647 + 50.9778471 2 4.2310090 +5 ----- d-f potential ----- + 3.0064059 0 99.3359636 + 25.5347458 1 64.0586472 + 178.9597452 2 37.0891011 + 92.9577490 2 12.0708574 + 18.4744256 2 3.1575323 +MO-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0469492 0 537.9667807 + -20.2080084 1 147.8982938 + -106.2116302 2 45.7358898 + -41.8107368 2 13.2911467 + -4.2054103 2 4.7059961 +3 ----- s-f potential ----- + 2.8063717 0 110.2991760 + 44.5162012 1 23.2014645 + 82.7785227 2 5.3530131 +4 ----- p-f potential ----- + 4.9420876 0 63.2901397 + 25.8604976 1 23.3315302 + 132.4708742 2 24.6759423 + 57.3149794 2 4.6493040 +5 ----- d-f potential ----- + 3.0054591 0 104.4839977 + 26.3637851 1 66.2307245 + 183.3849199 2 39.1283176 + 98.4453068 2 13.1164437 + 22.4901377 2 3.6280263 +TC-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0492115 0 501.1199409 + -20.1467308 1 150.2468844 + -105.5792880 2 46.7097914 + -41.5901197 2 13.9339014 + -3.9415111 2 4.9854069 +3 ----- s-f potential ----- + 2.8222374 0 108.1775995 + 46.7330708 1 23.6594351 + 90.5318657 2 5.7814977 +4 ----- p-f potential ----- + 4.9390782 0 63.3062014 + 26.9229631 1 23.6935532 + 128.5079796 2 25.0525854 + 63.7490250 2 5.0717084 +5 ----- d-f potential ----- + 2.9921902 0 102.7721397 + 28.1821379 1 45.6713756 + 89.0548465 2 48.2611997 + 121.1894325 2 15.7089115 + 25.5866973 2 3.9484576 +RU-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0515270 0 554.3796303 + -20.1816536 1 155.1066871 + -105.9966915 2 48.4976263 + -42.2166788 2 14.7701594 + -3.7675024 2 5.2077363 +5 ----- s-f potential ----- + 2.9578344 0 66.7118060 + 25.3748707 1 77.3503632 + 536.1262372 2 18.3571445 + -651.2057221 2 11.8404727 + 381.3816943 2 8.1179479 +5 ----- p-f potential ----- + 4.9651557 0 54.9937915 + 23.8861501 1 13.9399212 + 464.4631344 2 15.2118246 + -714.4451788 2 10.5460691 + 377.5503594 2 7.5539486 +4 ----- d-f potential ----- + 3.0352988 0 60.3444595 + 23.2901723 1 45.2100305 + 146.0926620 2 19.1190074 + 28.9129770 2 4.2712090 +RH-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0538958 0 600.3243032 + -20.1316282 1 157.6910176 + -105.3654121 2 49.8841995 + -42.3274370 2 15.5966895 + -3.6654043 2 5.5099296 +5 ----- s-f potential ----- + 2.9753728 0 59.3442526 + 25.1230306 1 83.7426061 + 626.0926145 2 18.4530248 + -812.2549385 2 12.4194606 + 467.3729340 2 8.8172913 +5 ----- p-f potential ----- + 4.9537213 0 53.4309068 + 20.4871116 1 65.6671843 + 598.0120139 2 16.8369862 + -718.4059028 2 11.3042136 + 382.8173151 2 8.0312444 +4 ----- d-f potential ----- + 3.0279532 0 64.3993653 + 24.7526516 1 43.4625053 + 142.6844289 2 19.4020301 + 32.1406857 2 4.6879328 +PD-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0563177 0 598.3336444 + -20.1288036 1 162.4298290 + -105.8197923 2 51.5714771 + -42.5733345 2 16.4888260 + -3.6165086 2 5.8287656 +5 ----- s-f potential ----- + 3.0003651 0 73.3806304 + 32.4350093 1 14.7550438 + 459.0830383 2 17.8350204 + -868.0629029 2 12.7111477 + 514.4726098 2 9.3292063 +5 ----- p-f potential ----- + 4.9593099 0 55.6689877 + 21.1711029 1 64.2337771 + 605.0560092 2 17.6254952 + -726.9641846 2 11.9058155 + 396.3274883 2 8.5100832 +5 ----- d-f potential ----- + 3.0508745 0 49.9994728 + 22.2506580 1 39.7477547 + 674.8357698 2 11.4321366 + -1040.8554048 2 9.1790080 + 505.9375147 2 7.5624429 +AG-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0587930 0 568.7006237 + -20.1145146 1 162.3579066 + -104.2733114 2 51.1025755 + -40.4539787 2 16.9205822 + -3.4420009 2 6.1669596 +5 ----- s-f potential ----- + 2.9861527 0 76.0974658 + 35.1576460 1 15.3327359 + 450.1809906 2 18.7715345 + -866.0248308 2 13.3663294 + 523.1110176 2 9.8236948 +5 ----- p-f potential ----- + 4.9640671 0 56.3318043 + 21.5028219 1 69.0609098 + 546.0275453 2 19.2717998 + -600.3822556 2 12.5770654 + 348.2949289 2 8.7956670 +5 ----- d-f potential ----- + 3.0467486 0 53.4641078 + 23.3656705 1 40.1975457 + 777.2540117 2 11.9086073 + -1238.8602423 2 9.7528183 + 608.0677121 2 8.1788997 +CD-ECP GEN 36 3 +7 ----- f-ul potential ----- + -0.0613214 0 350.0762490 + -24.9355593 1 81.1757778 + -87.7728765 2 24.7747818 + -19.0665030 2 12.5760330 + -16.1901254 2 4.9889712 + -3.9441254 2 1.8449910 + -0.3097476 2 0.5309494 +5 ----- s-f potential ----- + 2.9050102 0 54.5786193 + 39.6289198 1 16.0082316 + 57.4435790 2 5.2767462 + 90.2351166 2 0.9731070 + -71.7139236 2 0.9305646 +4 ----- p-f potential ----- + 1.9585463 0 41.3581766 + 37.5669844 1 12.1214982 + 44.0875104 2 3.4478806 + 12.5678599 2 0.9362175 +6 ----- d-f potential ----- + 2.9753499 0 85.3710499 + 24.7054373 1 73.0500781 + 218.2163143 2 28.4262887 + 118.9945370 2 3.9450158 + -82.4999671 2 3.5349379 + -0.2413758 2 0.6482194 +IN-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0639031 0 0.1802071 + -29.9082901 1 33.0176528 + -63.3446824 2 9.7219749 + -19.0058428 2 2.3481578 + -2.5161921 2 0.7226853 +5 ----- s-f potential ----- + 3.2301607 0 173.1403228 + 76.7809140 1 58.2752431 + 245.4770760 2 21.1294304 + 79.2892721 2 5.9581061 + 26.4089460 2 1.4830272 +5 ----- p-f potential ----- + 4.4690290 0 35.9438033 + 43.6473399 1 11.2431083 + 50.7565406 2 3.5340830 + -48.6730017 2 1.4120937 + 58.7692653 2 1.2828947 +5 ----- d-f potential ----- + 3.1020770 0 42.6276817 + 36.5445090 1 14.5649330 + 48.8041808 2 5.5505378 + 19.4362361 2 1.8351485 + 3.9855647 2 0.5288122 +SN-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0665380 0 0.2169021 + -29.7469416 1 33.3097182 + -61.8307278 2 9.8846832 + -18.9410634 2 2.5019593 + -2.2384982 2 0.7833323 +5 ----- s-f potential ----- + 2.9482777 0 155.6062293 + 63.7614718 1 56.5145464 + 230.5276788 2 22.6583648 + 85.0713314 2 6.5837080 + 28.8215644 2 1.5947702 +5 ----- p-f potential ----- + 2.6941946 0 40.4666705 + 44.8271079 1 13.6218440 + 57.6223370 2 4.1092688 + -44.6853312 2 1.5046137 + 57.1351815 2 1.3646762 +5 ----- d-f potential ----- + 3.0259297 0 60.1915052 + 39.5341071 1 20.4961142 + 68.4686504 2 8.4438328 + 29.1123764 2 2.6103790 + 5.8428577 2 0.6501317 +SB-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0692261 0 227.2723558 + -31.5434712 1 77.1429882 + -115.8407306 2 26.0116501 + -42.0224212 2 9.1421159 + -20.0463938 2 2.9281082 + -2.8796028 2 0.9231136 +5 ----- s-f potential ----- + 2.9331303 0 116.0010888 + 44.1104819 1 59.6755065 + 228.0198050 2 27.6135849 + 92.5610162 2 7.8045081 + 31.2537244 2 1.6934418 +5 ----- p-f potential ----- + 4.9947369 0 27.8050796 + 38.0223860 1 10.3929685 + 62.0520654 2 3.6381067 + -49.5489389 2 1.9839681 + 51.3666000 2 1.5546562 +5 ----- d-f potential ----- + 2.9738470 0 83.2183030 + 41.6495825 1 30.3070501 + 104.5919562 2 13.2014120 + 42.3187857 2 3.6961611 + 7.9413503 2 0.7711144 +TE-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0719675 0 285.0323292 + -31.3740754 1 75.9105798 + -112.9711996 2 26.1827859 + -41.9599185 2 9.0635141 + -19.1274006 2 2.9543257 + -2.2917778 2 0.9169942 +5 ----- s-f potential ----- + 2.9286639 0 188.3327504 + 68.9626773 1 68.6306921 + 276.9637063 2 27.4402195 + 104.4701765 2 7.8835282 + 34.8384805 2 1.8443362 +5 ----- p-f potential ----- + 4.9732188 0 54.0822795 + 38.8983634 1 28.5434714 + 137.3139246 2 16.8660857 + 69.7370323 2 5.5244176 + 22.7487178 2 1.4625225 +5 ----- d-f potential ----- + 3.1548778 0 34.5312648 + 33.1153649 1 11.2699366 + 210.3056318 2 2.2704361 + -321.1963746 2 1.7766992 + 152.4853001 2 1.4251666 +I-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0747621 0 1.0715702 + -30.0811224 1 44.1936028 + -75.3722721 2 12.9367609 + -22.0563758 2 3.1956412 + -1.6979585 2 0.8589806 +5 ----- s-f potential ----- + 2.9380036 0 127.9202670 + 41.2471267 1 78.6211465 + 287.8680095 2 36.5146237 + 114.3758506 2 9.9065681 + 37.6547714 2 1.9420086 +5 ----- p-f potential ----- + 2.2222630 0 13.0035304 + 39.4090831 1 76.0331404 + 177.4075002 2 24.1961684 + 77.9889462 2 6.4053433 + 25.7547641 2 1.5851786 +5 ----- d-f potential ----- + 7.0524360 0 40.4278108 + 33.3041635 1 28.9084375 + 186.9453875 2 15.6268936 + 71.9688361 2 4.1442856 + 9.3630657 2 0.9377235 +XE-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0776099 0 442.5138313 + -32.4332953 1 106.0005534 + -151.0853351 2 32.6123743 + -46.4977626 2 9.4739667 + -17.8080990 2 3.1147195 + -1.6481163 2 0.9194472 +5 ----- s-f potential ----- + 2.9170308 0 148.7400724 + 52.0620644 1 74.7687436 + 293.2865672 2 34.1548413 + 122.8610373 2 9.6899675 + 41.6867277 2 2.1065947 +5 ----- p-f potential ----- + 2.0968515 0 8.1495157 + 30.0220424 1 113.9235640 + 172.8757636 2 35.1266431 + 67.7609841 2 8.1449579 + 29.8970913 2 1.7187138 +5 ----- d-f potential ----- + 7.0414935 0 49.4518384 + 33.3391744 1 38.9480918 + 249.2893077 2 20.0161598 + 89.3576166 2 5.0614904 + 11.6206324 2 1.0672963 +CS-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0805109 0 636.7840130 + -33.4311448 1 147.8912446 + -193.9270887 2 42.5724911 + -56.8301433 2 11.2427883 + -18.6504975 2 3.5689707 + -2.5411399 2 1.3107462 +3 ----- s-f potential ----- + 3.0499934 0 40.8648070 + 37.9677514 1 10.9329329 + 45.2340673 2 2.2294903 +4 ----- p-f potential ----- + 4.6406951 0 118.8598171 + 62.0313533 1 30.6847958 + 129.5909481 2 10.1762999 + 31.5186825 2 1.8272850 +4 ----- d-f potential ----- + 7.3054473 0 16.0081704 + 33.2785760 1 2.6488291 + 53.1296948 2 14.5555672 + 16.2118878 2 0.6703604 +BA-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0834652 0 620.9690488 + -33.3257671 1 146.3648826 + -190.8607232 2 42.3207114 + -55.1984172 2 11.2135151 + -18.0236340 2 3.6963891 + -2.1978281 2 1.3169502 +4 ----- s-f potential ----- + 2.8131160 0 140.3669200 + 55.3050626 1 39.1436547 + 149.5513402 2 12.9553493 + 50.5078553 2 2.4308751 +5 ----- p-f potential ----- + 4.9191812 0 99.4922261 + 39.3872075 1 68.2711309 + 335.0753584 2 36.1518181 + 131.2535153 2 10.1051537 + 36.3175025 2 2.0232648 +5 ----- d-f potential ----- + 2.9764140 0 95.2752536 + 46.0571141 1 34.6604608 + 117.1658588 2 15.4891040 + 54.0130815 2 5.0015895 + 15.5784906 2 1.3236266 +LA-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0864727 0 740.9166034 + -33.5168803 1 146.6571499 + -189.0709829 2 42.3585413 + -54.2464367 2 11.1647500 + -17.1351342 2 3.7556343 + -1.8092185 2 1.2871827 +4 ----- s-f potential ----- + 2.8894943 0 125.6862665 + 61.9521592 1 37.5768955 + 164.8074490 2 12.6954869 + 55.6954609 2 2.6276082 +4 ----- p-f potential ----- + 4.5978412 0 179.1782247 + 71.6719736 1 42.6195661 + 175.8965896 2 13.4135957 + 37.9136404 2 2.0950392 +5 ----- d-f potential ----- + 2.9705496 0 104.7682064 + 46.5239946 1 40.1930340 + 137.4078176 2 18.5050798 + 63.4945183 2 5.8051185 + 18.0998654 2 1.4583220 +HF-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 685.5502931 + -588.4980664 2 151.8080485 + -199.7748820 2 38.0522099 + -77.2365121 2 10.2057544 + -14.6532596 2 3.4376287 + -0.6762204 2 0.8997539 +7 ----- s-g potential ----- + 3.0000000 0 380.1096725 + 31.3395532 1 724.6234505 + 1251.6866138 2 281.4764603 + 700.8900106 2 89.3590988 + 266.0445845 2 22.9765773 + 465.0196155 2 3.6700035 + -369.5404568 2 3.4703000 +5 ----- p-g potential ----- + 2.0000000 0 228.3135771 + 60.2776972 1 64.0878447 + 192.2174983 2 20.5139289 + 339.6460089 2 3.1643736 + -266.1066543 2 2.9880924 +5 ----- d-g potential ----- + 3.0000000 0 143.7102399 + 54.6576760 1 63.1859170 + 217.5811427 2 32.0227449 + 125.1363084 2 10.7674922 + 37.6203195 2 3.1003260 +5 ----- f-g potential ----- + 4.0000000 0 85.0395853 + 49.6358393 1 41.8198820 + 178.4657222 2 19.6524967 + 82.0077173 2 6.0777120 + 6.3063943 2 1.4776693 +TA-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 768.2267533 + -629.7129313 2 173.5940218 + -221.1750503 2 43.7042268 + -83.4769683 2 11.6181319 + -17.8370275 2 4.0314618 + -0.8160609 2 1.0905378 +7 ----- s-g potential ----- + 3.0000000 0 365.4111559 + 33.9798985 1 697.1300915 + 1242.5776244 2 271.7810379 + 706.1663884 2 87.3074263 + 276.2464563 2 22.7492339 + 513.2283132 2 3.8680082 + -412.9601916 2 3.6718891 +5 ----- p-g potential ----- + 2.0000000 0 228.2107367 + 61.8174163 1 62.6185462 + 194.4975479 2 19.6465670 + 307.8346671 2 3.3651559 + -230.6346381 2 3.1497236 +5 ----- d-g potential ----- + 3.0000000 0 151.2755554 + 55.2670978 1 67.9794911 + 236.2957545 2 34.7474706 + 134.4755072 2 11.5656425 + 41.1401183 2 3.2930148 +5 ----- f-g potential ----- + 4.0000000 0 82.8368029 + 50.7533760 1 38.0719872 + 162.0312877 2 17.4547034 + 72.0619298 2 5.6785931 + 6.0009895 2 1.5814041 +W-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 839.4489120 + -664.1987920 2 192.8532482 + -238.6143651 2 48.6651974 + -88.4192407 2 12.9221727 + -20.6062326 2 4.5748890 + -0.9283792 2 1.2681796 +7 ----- s-g potential ----- + 3.0000000 0 313.4267518 + 39.1192967 1 699.3155462 + 1180.9692974 2 259.8923741 + 728.9564210 2 85.4999980 + 293.5591140 2 22.7635925 + 562.6731493 2 4.0764317 + -457.3807185 2 3.8827162 +5 ----- p-g potential ----- + 2.0000000 0 224.3926424 + 63.8948393 1 61.6736931 + 205.8901837 2 19.1469043 + 312.1427153 2 3.5565710 + -231.3961281 2 3.3263210 +5 ----- d-g potential ----- + 3.0000000 0 161.5278958 + 55.3315256 1 75.5814607 + 267.1976653 2 38.9115852 + 146.8485578 2 12.5426271 + 44.1055243 2 3.4615187 +5 ----- f-g potential ----- + 4.0000000 0 91.2102727 + 50.3065523 1 45.4152756 + 190.7363098 2 22.0452967 + 91.7605552 2 6.9810413 + 8.4247312 2 1.8380480 +RE-ECP GEN 60 4 +6 ----- g-ul potential ----- + -0.1497104 1 1833.8143836 + -1669.2555781 2 414.0589456 + -346.6661129 2 59.0349540 + -96.6684892 2 11.9177094 + -11.0738567 2 3.6531764 + -0.5798552 2 1.2764184 +7 ----- s-g potential ----- + 3.1497104 0 247.0023085 + 45.2969969 1 631.7195767 + 1116.4279585 2 249.2800441 + 793.6419065 2 84.2947315 + 318.2099193 2 23.0407912 + 586.3105025 2 4.2997111 + -475.6904164 2 4.0974390 +5 ----- p-g potential ----- + 2.1497104 0 193.6897726 + 64.2295736 1 56.9308394 + 218.8504607 2 18.7227602 + 344.4189168 2 3.7340020 + -260.4727267 2 3.5127483 +5 ----- d-g potential ----- + 3.1497104 0 126.2340824 + 46.5714868 1 80.7090826 + 304.3834595 2 42.5529714 + 157.1589652 2 13.4074494 + 48.5701211 2 3.6904228 +5 ----- f-g potential ----- + 3.9569610 0 112.7786459 + 52.3586781 1 56.7815968 + 236.0340824 2 28.5831966 + 116.5787266 2 8.5734158 + 11.1050530 2 2.0892721 +OS-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1537293 1 848.8743292 + -1642.9695542 2 400.4640004 + -336.7954567 2 58.0359466 + -94.9839027 2 12.0454682 + -10.3516218 2 3.4442512 +6 ----- s-g potential ----- + 3.1537293 0 216.2672249 + 25.9948233 1 343.8582098 + 859.4865756 2 136.0523606 + 380.1376504 2 35.0389457 + 242.7010666 2 4.4724452 + -125.1753107 2 3.7675119 +5 ----- p-g potential ----- + 2.1537293 0 326.0600134 + 62.8684275 1 95.6330206 + 293.1322987 2 32.5261043 + 264.4648388 2 3.7699730 + -172.6420314 2 3.3895859 +5 ----- d-g potential ----- + 3.1537293 0 131.0319929 + 45.3399200 1 89.2464903 + 335.8575032 2 46.3976980 + 166.3037457 2 14.1866053 + 49.0237825 2 3.7668843 +5 ----- f-g potential ----- + 3.9557982 0 134.7368148 + 51.9521957 1 73.8771318 + 314.2555866 2 38.1030425 + 147.1839894 2 10.5337695 + 13.9622947 2 2.3338246 +IR-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1578014 1 823.5880147 + -1517.5270446 2 364.6613336 + -316.5306529 2 55.7082801 + -91.8880941 2 12.0464544 + -9.2241773 2 3.5120610 +6 ----- s-g potential ----- + 3.1578014 0 188.0490770 + 26.8322577 1 340.4194712 + 800.4250007 2 128.2373673 + 369.4050683 2 33.8644961 + 242.4171899 2 4.7560005 + -118.2173282 2 3.9649974 +5 ----- p-g potential ----- + 2.1578014 0 289.7291139 + 61.9678610 1 87.4633789 + 269.0581986 2 30.4363766 + 231.1654793 2 4.0553412 + -133.6952667 2 3.5525341 +5 ----- d-g potential ----- + 3.1578014 0 136.4017106 + 45.9349803 1 95.0776925 + 359.0344668 2 49.2258410 + 176.4740119 2 15.0874145 + 54.5155286 2 4.0405764 +5 ----- f-g potential ----- + 3.9546197 0 127.3507908 + 52.9773655 1 66.2364374 + 274.8643383 2 34.4299229 + 137.2047338 2 10.1995721 + 14.8633305 2 2.5409702 +PT-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1619268 1 728.9394056 + -1320.2873852 2 320.6567800 + -298.3178135 2 52.8680174 + -87.5837065 2 12.0280128 + -8.1493274 2 3.5238913 +6 ----- s-g potential ----- + 2.7334218 0 409.4437358 + 59.7024329 1 274.5419231 + 891.4589550 2 127.5658570 + 368.4467656 2 32.9036631 + 238.0263090 2 5.0593880 + -107.0556454 2 4.1506556 +4 ----- p-g potential ----- + 1.8878568 0 466.1728892 + 76.0138629 1 120.7888259 + 343.5511116 2 36.4118791 + 119.4911786 2 5.6985408 +5 ----- d-g potential ----- + 2.9343678 0 249.5650763 + 59.3306571 1 126.6678585 + 452.4445194 2 63.1430586 + 210.4769479 2 17.9059470 + 58.6254112 2 4.2239373 +5 ----- f-g potential ----- + 3.9534253 0 121.8158799 + 53.8555182 1 60.8757030 + 247.4305133 2 31.4767147 + 127.8187976 2 9.8811751 + 15.3772046 2 2.7319874 +AU-ECP GEN 60 4 +5 ----- g-ul potential ----- + -60.0000000 1 622.6287956 + -555.5292312 2 136.2843607 + -168.0019785 2 33.1549781 + -63.0399875 2 9.9894895 + -4.2516681 2 3.0481312 +6 ----- s-g potential ----- + 3.0000000 0 194.7374304 + 38.6020880 1 351.5327447 + 864.8370727 2 122.3270402 + 374.9935520 2 32.0914617 + 289.7910100 2 5.2451812 + -152.4532773 2 4.4916223 +4 ----- p-g potential ----- + 2.0000000 0 420.6158801 + 73.8885625 1 109.4417815 + 326.6729872 2 34.1714280 + 126.5814591 2 5.9879750 +5 ----- d-g potential ----- + 3.0000000 0 219.2666158 + 55.6793149 1 122.7297786 + 449.1987335 2 63.1063369 + 215.0269091 2 18.3684520 + 64.0840995 2 4.4972844 +5 ----- f-g potential ----- + 4.0000000 0 108.5506037 + 51.8065335 1 56.4795527 + 231.2183113 2 29.2069159 + 119.0047386 2 9.5440543 + 15.3424188 2 2.8965118 +HG-ECP GEN 68 4 +6 ----- g-ul potential ----- + -0.1703372 0 318.3460385 + -24.5189676 1 95.6187191 + -28.2305328 1 17.5652631 + -50.2160217 2 8.6336796 + -13.8325534 2 3.0025515 + -1.3977261 2 1.1004827 +5 ----- s-g potential ----- + 2.7440421 0 180.0082018 + 68.8671343 1 60.9782063 + 246.8006073 2 22.9444668 + 97.7864206 2 6.8681457 + 26.5465894 2 1.3345231 +6 ----- p-g potential ----- + 1.9446525 0 260.5481365 + 64.9315822 1 89.5728959 + 272.3521790 2 37.1461441 + 138.5794426 2 12.4960359 + 41.2158199 2 3.7833475 + 15.1712756 2 0.9041993 +6 ----- d-g potential ----- + 3.1153493 0 72.0586232 + 44.5580217 1 53.8768738 + 230.2588307 2 19.6556989 + 98.5271156 2 3.4386734 + -43.3718937 2 2.7552072 + -0.3260880 2 0.4923262 +6 ----- f-g potential ----- + 4.0027249 0 86.9008481 + 53.9600220 1 31.3844809 + 25.2756026 2 33.5683319 + 145.9184228 2 10.6046957 + 11.7637636 2 2.2121230 + -0.6759736 2 0.7670500 +TL-ECP GEN 68 4 +6 ----- g-ul potential ----- + -0.1746222 0 373.7910783 + -24.5858057 1 99.0222044 + -28.5214719 1 17.6844640 + -47.9977348 2 8.6281221 + -13.1733337 2 3.0353877 + -1.1972529 2 1.1191950 +5 ----- s-g potential ----- + 2.7960747 0 169.8812365 + 74.9062731 1 58.2434958 + 264.3323823 2 21.7281484 + 102.3427683 2 6.6359251 + 30.3054582 2 1.4615973 +6 ----- p-g potential ----- + 1.9719244 0 248.9438809 + 70.0368448 1 84.6601414 + 286.7645766 2 33.9674109 + 141.4003647 2 11.5239104 + 45.0490130 2 3.5354358 + 16.4655317 2 0.9512915 +6 ----- d-g potential ----- + 3.0725115 0 86.2036829 + 43.1809603 1 76.0280558 + 302.7696484 2 26.2846764 + 116.3041971 2 3.3191097 + -59.3066449 2 2.7009368 + -0.2462594 2 0.5492105 +6 ----- f-g potential ----- + 3.9888161 0 115.9461675 + 54.4481186 1 43.7443988 + 89.8756016 2 46.4937231 + 187.3744788 2 13.2848999 + 15.3552927 2 2.5347097 + -0.6439303 2 0.7670500 +PB-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1789605 0 376.5803786 + -54.3972337 1 86.4840014 + -199.7061759 2 26.6784276 + -79.1223941 2 9.4261986 + -24.9869020 2 2.7101719 + -4.4397939 2 0.8792031 +6 ----- s-g potential ----- + 2.8115386 0 132.4248796 + 65.0367205 1 47.2376044 + 212.7868545 2 17.6312727 + 72.1053175 2 5.4744712 + 33.0140940 2 1.2634856 + -5.7708461 2 0.7651447 +6 ----- p-g potential ----- + 4.8754911 0 67.8966454 + 63.9148102 1 24.9898225 + 148.1064358 2 10.7052939 + 47.3106301 2 3.2792568 + 21.0306702 2 0.8452522 + -7.0930772 2 0.6416245 +6 ----- d-g potential ----- + 3.2161388 0 68.8336005 + 55.7386086 1 24.2815874 + 121.4168351 2 9.4532762 + 19.3456064 2 2.4788185 + 15.3675168 2 2.4789161 + 6.1298724 2 0.5551738 +6 ----- f-g potential ----- + 4.1353682 0 128.1021322 + 67.5128446 1 54.8029154 + 258.7373107 2 24.5529308 + 113.2478264 2 8.1144792 + 34.1680201 2 1.6931290 + -6.5531956 2 0.7670500 +BI-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1833520 0 223.3091971 + -53.3389492 1 86.4699216 + -201.9117841 2 26.8492203 + -76.3115295 2 9.3823622 + -24.2578468 2 2.7614708 + -4.0319700 2 0.9423923 +6 ----- s-g potential ----- + 2.7916510 0 155.9783914 + 71.8553817 1 54.4591139 + 252.4327444 2 20.1794558 + 89.6045109 2 6.1273104 + 61.1744136 2 1.1805983 + -33.0471906 2 0.9932464 +6 ----- p-g potential ----- + 4.8462914 0 74.5091386 + 65.6883396 1 28.0487647 + 166.2619673 2 12.0168508 + 54.1393329 2 3.6914327 + 28.6204880 2 0.9080824 + -12.3452204 2 0.7394617 +6 ----- d-g potential ----- + 3.2183832 0 68.0856679 + 54.8952681 1 23.7250355 + 116.5540708 2 9.2437053 + 69.0760662 2 1.8452292 + -72.6410870 2 1.2209859 + 38.9400055 2 0.8740861 +6 ----- f-g potential ----- + 3.9864075 0 134.3538983 + 63.0262078 1 51.5812797 + 92.5259959 2 54.9307284 + 240.9973672 2 17.0475346 + 62.1844577 2 3.7702824 + -1.7251134 2 0.7670500 +$END diff --git a/data/basis/lanl08+ b/data/basis/lanl08+ new file mode 100644 index 00000000..1b0b6161 --- /dev/null +++ b/data/basis/lanl08+ @@ -0,0 +1,518 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08+ +! Description: LANL08+ diffuse +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SCANDIUM +S 1 +1 3.7170000 1.0000000 +S 1 +1 1.0970000 1.0000000 +S 1 +1 0.4164000 1.0000000 +S 1 +1 0.0761000 1.0000000 +S 1 +1 0.0284000 1.0000000 +P 1 +1 10.4000000 1.0000000 +P 1 +1 1.3110000 1.0000000 +P 1 +1 0.4266000 1.0000000 +P 1 +1 0.0470000 1.0000000 +P 1 +1 0.0140000 1.0000000 +D 1 +1 15.1300000 1.0000000 +D 1 +1 4.2050000 1.0000000 +D 1 +1 1.3030000 1.0000000 +D 1 +1 0.3680000 1.0000000 +D 1 +1 0.0812000 1.0000000 +D 1 +1 0.0250000 1.0000000 + +TITANIUM +S 1 +1 4.3720000 1.0000000 +S 1 +1 1.0980000 1.0000000 +S 1 +1 0.4178000 1.0000000 +S 1 +1 0.0872000 1.0000000 +S 1 +1 0.0314000 1.0000000 +P 1 +1 12.5200000 1.0000000 +P 1 +1 1.4910000 1.0000000 +P 1 +1 0.4859000 1.0000000 +P 1 +1 0.0530000 1.0000000 +P 1 +1 0.0160000 1.0000000 +D 1 +1 20.2100000 1.0000000 +D 1 +1 5.4950000 1.0000000 +D 1 +1 1.6990000 1.0000000 +D 1 +1 0.4840000 1.0000000 +D 1 +1 0.1157000 1.0000000 +D 1 +1 0.0349000 1.0000000 + +VANADIUM +S 1 +1 4.5900000 1.0000000 +S 1 +1 1.4930000 1.0000000 +S 1 +1 0.5570000 1.0000000 +S 1 +1 0.0975000 1.0000000 +S 1 +1 0.0342000 1.0000000 +P 1 +1 13.7600000 1.0000000 +P 1 +1 1.7120000 1.0000000 +P 1 +1 0.5587000 1.0000000 +P 1 +1 0.0590000 1.0000000 +P 1 +1 0.0180000 1.0000000 +D 1 +1 25.7000000 1.0000000 +D 1 +1 6.5300000 1.0000000 +D 1 +1 2.0780000 1.0000000 +D 1 +1 0.6243000 1.0000000 +D 1 +1 0.1542000 1.0000000 +D 1 +1 0.0464000 1.0000000 + +CHROMIUM +S 1 +1 5.3610000 1.0000000 +S 1 +1 1.4490000 1.0000000 +S 1 +1 0.5496000 1.0000000 +S 1 +1 0.1052000 1.0000000 +S 1 +1 0.0364000 1.0000000 +P 1 +1 16.4200000 1.0000000 +P 1 +1 1.9140000 1.0000000 +P 1 +1 0.6241000 1.0000000 +P 1 +1 0.0630000 1.0000000 +P 1 +1 0.0190000 1.0000000 +D 1 +1 28.9500000 1.0000000 +D 1 +1 7.7080000 1.0000000 +D 1 +1 2.4950000 1.0000000 +D 1 +1 0.7655000 1.0000000 +D 1 +1 0.1889000 1.0000000 +D 1 +1 0.0587000 1.0000000 + 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0.8055000 1.0000000 +S 1 +1 0.1070000 1.0000000 +S 1 +1 0.0375000 1.0000000 +P 1 +1 21.3900000 1.0000000 +P 1 +1 2.6500000 1.0000000 +P 1 +1 0.8619000 1.0000000 +P 1 +1 0.0800000 1.0000000 +P 1 +1 0.0230000 1.0000000 +D 1 +1 39.2500000 1.0000000 +D 1 +1 10.7800000 1.0000000 +D 1 +1 3.4960000 1.0000000 +D 1 +1 1.0660000 1.0000000 +D 1 +1 0.2606000 1.0000000 +D 1 +1 0.0822000 1.0000000 + +NICKEL +S 1 +1 7.6200000 1.0000000 +S 1 +1 2.2940000 1.0000000 +S 1 +1 0.8760000 1.0000000 +S 1 +1 0.1153000 1.0000000 +S 1 +1 0.0396000 1.0000000 +P 1 +1 23.6600000 1.0000000 +P 1 +1 2.8930000 1.0000000 +P 1 +1 0.9435000 1.0000000 +P 1 +1 0.0840000 1.0000000 +P 1 +1 0.0240000 1.0000000 +D 1 +1 42.7200000 1.0000000 +D 1 +1 11.7600000 1.0000000 +D 1 +1 3.8170000 1.0000000 +D 1 +1 1.1690000 1.0000000 +D 1 +1 0.2836000 1.0000000 +D 1 +1 0.0898000 1.0000000 + +COPPER +S 1 +1 8.1760000 1.0000000 +S 1 +1 2.5680000 1.0000000 +S 1 +1 0.9587000 1.0000000 +S 1 +1 0.1153000 1.0000000 +S 1 +1 0.0396000 1.0000000 +P 1 +1 25.6300000 1.0000000 +P 1 +1 3.1660000 1.0000000 +P 1 +1 1.0230000 1.0000000 +P 1 +1 0.0860000 1.0000000 +P 1 +1 0.0240000 1.0000000 +D 1 +1 41.3400000 1.0000000 +D 1 +1 11.4200000 1.0000000 +D 1 +1 3.8390000 1.0000000 +D 1 +1 1.2300000 1.0000000 +D 1 +1 0.3102000 1.0000000 +D 1 +1 0.1010000 1.0000000 + +ZINC +S 1 +1 0.7997000 1.0000000 +S 1 +1 0.1752000 1.0000000 +S 1 +1 0.0556000 1.0000000 +P 1 +1 0.1202000 1.0000000 +P 1 +1 0.0351000 1.0000000 +D 1 +1 68.8500000 1.0000000 +D 1 +1 18.3200000 1.0000000 +D 1 +1 5.9220000 1.0000000 +D 1 +1 1.9270000 1.0000000 +D 1 +1 0.5528000 1.0000000 +D 1 +1 0.1700000 1.0000000 +$END + +$ECP +SC-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 237.3166528 + -48.9695553 2 42.6489004 + -8.7066044 2 10.6211229 +5 ----- s-d potential ----- + 3.0000000 0 69.2552324 + 17.0584559 1 58.8953416 + 167.9595412 2 27.2637459 + 179.8382113 2 5.4737304 + -121.1523144 2 5.1523607 +6 ----- p-d potential ----- + 5.0000000 0 77.2512970 + 6.1088195 1 44.4527155 + 192.9384914 2 53.6854752 + 127.2274755 2 18.9421170 + 68.0945974 2 4.7970573 + -41.6469108 2 4.4142925 +TI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 265.3263909 + -51.8427816 2 47.7687815 + -9.1429145 2 11.8903334 +5 ----- s-d potential ----- + 3.0000000 0 81.4730696 + 19.4825579 1 72.6496724 + 207.3349279 2 31.8128213 + 235.6744501 2 6.1664468 + -166.8784387 2 5.8268347 +5 ----- p-d potential ----- + 5.0000000 0 50.2966943 + 5.5348822 1 63.5089754 + 177.8419384 2 26.0996084 + 107.4207153 2 5.6022573 + -71.9065902 2 5.2171069 +V-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 296.4487582 + -54.8909808 2 53.5015052 + -9.7010586 2 13.3204510 +5 ----- s-d potential ----- + 3.0000000 0 93.2193654 + 22.5345689 1 71.1029567 + 216.5634009 2 33.8766993 + 252.6822538 2 6.8691200 + -176.2671654 2 6.4804722 +5 ----- p-d potential ----- + 5.0000000 0 52.0953977 + 5.7003555 1 65.6778411 + 182.9054274 2 27.4703764 + 117.2756226 2 6.2352020 + -78.5829134 2 5.8139909 +CR-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 329.2720539 + -57.9409398 2 59.5487597 + -10.2623285 2 14.8265966 +5 ----- s-d potential ----- + 3.0000000 0 100.0260653 + 25.2534599 1 67.8468124 + 210.6472366 2 34.6771006 + 235.2819587 2 7.6757005 + -152.5343461 2 7.2077427 +5 ----- p-d potential ----- + 5.0000000 0 47.9723321 + 5.6390266 1 59.6224873 + 164.8362198 2 26.0432600 + 106.0168018 2 6.5582692 + -69.8585468 2 6.1268236 +MN-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 357.3914469 + -60.2990287 2 64.6477389 + -10.4217834 2 16.0960833 +5 ----- s-d potential ----- + 3.0000000 0 107.4127215 + 16.2591819 1 111.4958973 + 276.9373928 2 46.5568346 + 241.3174342 2 8.3688135 + -146.4635329 2 7.7237489 +5 ----- p-d potential ----- + 5.0000000 0 80.0415103 + 5.7589756 1 105.6043646 + 285.2918654 2 40.8300466 + 143.4222647 2 8.0098457 + -88.7031851 2 7.3390928 +FE-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 392.6149787 + -63.2667518 2 71.1756979 + -10.9613338 2 17.7320281 +5 ----- s-d potential ----- + 3.0000000 0 126.0571895 + 18.1729137 1 138.1264251 + 339.1231164 2 54.2098858 + 317.1068012 2 9.2837966 + -207.3421649 2 8.6289082 +5 ----- p-d potential ----- + 5.0000000 0 83.1759490 + 5.9535930 1 106.0559938 + 294.2665527 2 42.8284937 + 154.4244635 2 8.7701805 + -95.3164249 2 8.0397818 +CO-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 434.1076104 + -66.7240276 2 78.8402758 + -11.7192243 2 19.6037749 +4 ----- s-d potential ----- + 3.0000000 0 151.2307582 + 20.1553110 1 169.6790026 + 413.3762244 2 64.9909423 + 133.8727705 2 12.5076287 +4 ----- p-d potential ----- + 5.0000000 0 92.7319924 + 6.1892353 1 121.1910183 + 326.3215919 2 48.6265909 + 73.8788970 2 11.9966971 +NI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 469.9324331 + -69.4084805 2 85.4236411 + -12.0951020 2 21.2674984 +4 ----- s-d potential ----- + 3.0000000 0 162.1686097 + 22.0253618 1 176.5333232 + 443.0181088 2 68.9562010 + 145.5696411 2 13.5792838 +4 ----- p-d potential ----- + 5.0000000 0 69.0181506 + 4.9882824 1 275.5955596 + 256.6945853 2 47.1315453 + 78.4754450 2 12.9874075 +CU-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 511.9951763 + -72.5548282 2 93.2801074 + -12.7450231 2 23.2206669 +4 ----- s-d potential ----- + 3.0000000 0 173.1180854 + 23.8351825 1 185.2419886 + 473.8930488 2 73.1517847 + 157.6345823 2 14.6884157 +4 ----- p-d potential ----- + 5.0000000 0 100.7191369 + 6.4990936 1 130.8345665 + 351.4605395 2 53.8683720 + 85.5016036 2 14.0989469 +ZN-ECP GEN 18 3 +5 ----- f-ul potential ----- + -18.0000000 1 386.7379660 + -124.3527403 2 72.8587359 + -30.6601822 2 15.9066170 + -10.6358989 2 4.3502340 + -0.7683623 2 1.2842199 +5 ----- s-f potential ----- + 3.0000000 0 19.0867858 + 22.5234225 1 5.0231080 + 48.4465942 2 1.2701744 + -44.5560119 2 1.0671287 + 12.9983958 2 0.9264190 +5 ----- p-f potential ----- + 5.0000000 0 43.4927750 + 20.7435589 1 20.8692669 + 90.3027158 2 21.7118378 + 74.6610316 2 6.3616915 + 9.8894424 2 1.2291195 +3 ----- d-f potential ----- + -4.8490359 2 13.5851800 + 3.6913379 2 9.8373050 + -0.5037319 2 0.8373113 +$END diff --git a/data/basis/lanl08d b/data/basis/lanl08d new file mode 100644 index 00000000..5a55b501 --- /dev/null +++ b/data/basis/lanl08d @@ -0,0 +1,621 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08(d) +! Description: LANL08 + polarization and diffuse +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SILICON +S 1 +1 1.2220000 1.0000000 +S 1 +1 0.2595000 1.0000000 +S 1 +1 0.0931000 1.0000000 +P 1 +1 2.5800000 1.0000000 +P 1 +1 0.2984000 1.0000000 +P 1 +1 0.0885000 1.0000000 +P 1 +1 0.0237 1.0 +D 1 +1 0.2960 1.0 + +PHOSPHORUS +S 1 +1 1.5160000 1.0000000 +S 1 +1 0.3369000 1.0000000 +S 1 +1 0.1211000 1.0000000 +P 1 +1 3.7050000 1.0000000 +P 1 +1 0.3934000 1.0000000 +P 1 +1 0.1190000 1.0000000 +P 1 +1 0.0298 1.0 +D 1 +1 0.3640 1.0 + +SULFUR +S 1 +1 1.8500000 1.0000000 +S 1 +1 0.4035000 1.0000000 +S 1 +1 0.1438000 1.0000000 +P 1 +1 4.9450000 1.0000000 +P 1 +1 0.4870000 1.0000000 +P 1 +1 0.1379000 1.0000000 +P 1 +1 0.0347 1.0 +D 1 +1 0.4960 1.0 + +CHLORINE +S 1 +1 2.2310000 1.0000000 +S 1 +1 0.4720000 1.0000000 +S 1 +1 0.1631000 1.0000000 +P 1 +1 6.2960000 1.0000000 +P 1 +1 0.6333000 1.0000000 +P 1 +1 0.1819000 1.0000000 +P 1 +1 0.0467 1.0 +D 1 +1 0.6480 1.0 + +GERMANIUM +S 1 +1 0.8935000 1.0000000 +S 1 +1 0.4424000 1.0000000 +S 1 +1 0.1162000 1.0000000 +P 1 +1 1.8770000 1.0000000 +P 1 +1 0.2623000 1.0000000 +P 1 +1 0.0798000 1.0000000 +P 1 +1 0.0209 1.0 +D 1 +1 0.2460 1.0 + +ARSENIC +S 1 +1 0.9635000 1.0000000 +S 1 +1 0.5427000 1.0000000 +S 1 +1 0.1407000 1.0000000 +P 1 +1 2.0840000 1.0000000 +P 1 +1 0.3224000 1.0000000 +P 1 +1 0.1020000 1.0000000 +P 1 +1 0.0263 1.0 +D 1 +1 0.2860 1.0 + +SELENIUM +S 1 +1 1.0330000 1.0000000 +S 1 +1 0.6521000 1.0000000 +S 1 +1 0.1660000 1.0000000 +P 1 +1 2.3660000 1.0000000 +P 1 +1 0.3833000 1.0000000 +P 1 +1 0.1186000 1.0000000 +P 1 +1 0.0328 1.0 +D 1 +1 0.3630 1.0 + +BROMINE +S 1 +1 1.1590000 1.0000000 +S 1 +1 0.7107000 1.0000000 +S 1 +1 0.1905000 1.0000000 +P 1 +1 2.6910000 1.0000000 +P 1 +1 0.4446000 1.0000000 +P 1 +1 0.1377000 1.0000000 +P 1 +1 0.0376 1.0 +D 1 +1 0.4340 1.0 + +TIN +S 1 +1 0.5418000 1.0000000 +S 1 +1 0.3784000 1.0000000 +S 1 +1 0.0926000 1.0000000 +P 1 +1 1.0470000 1.0000000 +P 1 +1 0.1932000 1.0000000 +P 1 +1 0.0630000 1.0000000 +P 1 +1 0.0174 1.0 +D 1 +1 0.1860 1.0 + +ANTIMONY +S 1 +1 0.5863000 1.0000000 +S 1 +1 0.4293000 1.0000000 +S 1 +1 0.1078000 1.0000000 +P 1 +1 1.1110000 1.0000000 +P 1 +1 0.2365000 1.0000000 +P 1 +1 0.0800000 1.0000000 +P 1 +1 0.0220 1.0 +D 1 +1 0.2070 1.0 + +TELLURIUM +S 1 +1 0.6938000 1.0000000 +S 1 +1 0.4038000 1.0000000 +S 1 +1 0.1165000 1.0000000 +P 1 +1 1.2310000 1.0000000 +P 1 +1 0.2756000 1.0000000 +P 1 +1 0.0911000 1.0000000 +P 1 +1 0.0274 1.0 +D 1 +1 0.2500 1.0 + +IODINE +S 1 +1 0.7242000 1.0000000 +S 1 +1 0.4653000 1.0000000 +S 1 +1 0.1336000 1.0000000 +P 1 +1 1.2900000 1.0000000 +P 1 +1 0.3180000 1.0000000 +P 1 +1 0.1053000 1.0000000 +P 1 +1 0.0308 1.0 +D 1 +1 0.2940 1.0 + +LEAD +S 1 +1 0.5135000 1.0000000 +S 1 +1 0.3756000 1.0000000 +S 1 +1 0.0944000 1.0000000 +P 1 +1 0.8748000 1.0000000 +P 1 +1 0.1843000 1.0000000 +P 1 +1 0.0598000 1.0000000 +P 1 +1 0.0168 1.0 +D 1 +1 0.1790 1.0 + +BISMUTH +S 1 +1 0.5744000 1.0000000 +S 1 +1 0.3851000 1.0000000 +S 1 +1 0.1050000 1.0000000 +P 1 +1 0.9105000 1.0000000 +P 1 +1 0.2194000 1.0000000 +P 1 +1 0.0745000 1.0000000 +P 1 +1 0.0204 1.0 +D 1 +1 0.1920 1.0 +$END + +$ECP +SI-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 505.3137693 + -84.9236087 2 103.2221026 + -30.3299410 2 23.4569248 + -12.1049046 2 6.7505693 + -1.8945408 2 2.1603140 +5 ----- s-d potential ----- + 3.0000000 0 689.4910719 + 60.5206833 1 114.1728510 + 201.3086137 2 35.7424336 + 65.9399745 2 9.4529586 + 19.0300789 2 2.2543590 +6 ----- p-d potential ----- + 5.0000000 0 88.9379355 + 6.6413817 1 76.7773538 + 247.5972416 2 56.1480987 + 129.3715380 2 21.1874014 + 47.4617107 2 6.8277276 + 11.7376574 2 2.1001192 +P-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 462.1211423 + -79.4864658 2 93.6863701 + -28.3668251 2 21.2349094 + -9.8577589 2 6.3388415 + -1.0163783 2 2.0620684 +5 ----- s-d potential ----- + 3.0000000 0 78.0831823 + 12.9104154 1 58.9576810 + 150.0250298 2 36.0571255 + 71.7083146 2 11.2464453 + 23.0397012 2 2.6757561 +6 ----- p-d potential ----- + 5.0000000 0 75.1617880 + 6.3446507 1 57.4544041 + 198.5585104 2 47.9481748 + 111.1470820 2 18.4588360 + 40.3944144 2 5.9414190 + 6.4483233 2 1.8487507 +S-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 532.6685222 + -85.3593846 2 108.1342248 + -30.4513290 2 24.5697664 + -10.3745886 2 7.3702438 + -0.9899295 2 2.3712569 +5 ----- s-d potential ----- + 3.0000000 0 106.3176781 + 10.6284036 1 100.8245833 + 223.6360469 2 53.5858472 + 93.6460845 2 15.3706332 + 28.7609065 2 3.1778402 +6 ----- p-d potential ----- + 5.0000000 0 101.9709185 + 6.0969842 1 93.2808973 + 285.4425500 2 65.1431772 + 147.1448413 2 24.6347440 + 53.6569778 2 7.8120535 + 8.9249559 2 2.3112730 +CL-ECP GEN 10 2 +5 ----- d-ul potential ----- + -10.0000000 1 94.8130000 + 66.2729170 2 165.6440000 + -28.9685950 2 30.8317000 + -12.8663370 2 10.5841000 + -1.7102170 2 3.7704000 +5 ----- s-d potential ----- + 3.0000000 0 128.8391000 + 12.8528510 1 120.3786000 + 275.6723980 2 63.5622000 + 115.6777120 2 18.0695000 + 35.0606090 2 3.8142000 +6 ----- p-d potential ----- + 5.0000000 0 216.5263000 + 7.4794860 1 46.5723000 + 613.0320000 2 147.4685000 + 280.8006850 2 48.9869000 + 107.8788240 2 13.2096000 + 15.3439560 2 3.1831000 +GE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 318.2167583 + -180.9891676 2 61.5370967 + -55.0043909 2 13.2986899 + -19.7906526 2 3.8985215 + -1.8533572 2 1.2137666 +5 ----- s-f potential ----- + 3.0000000 0 205.1886932 + 65.2262558 1 68.9790278 + 225.2354522 2 27.9194879 + 94.0125472 2 8.5481650 + 29.9415005 2 2.3173734 +5 ----- p-f potential ----- + 5.0000000 0 33.2488002 + 23.4778157 1 15.7777247 + 45.0980414 2 14.9260722 + 56.3326957 2 5.8416394 + 16.6058640 2 1.8349575 +5 ----- d-f potential ----- + 3.0000000 0 42.0206343 + 23.7371518 1 19.2096363 + 56.4792249 2 9.4133917 + 25.8901835 2 3.3282907 + 3.0229836 2 0.8522331 +AS-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 375.4748803 + -198.3687357 2 72.6554769 + -60.4563798 2 15.9162677 + -22.3188274 2 4.6420251 + -2.1638290 2 1.4789182 +5 ----- s-f potential ----- + 3.0000000 0 105.8853870 + 31.8486777 1 62.5951846 + 200.9958215 2 34.5017431 + 102.6387604 2 10.3758594 + 34.1845359 2 2.5379347 +5 ----- p-f potential ----- + 5.0000000 0 37.6471440 + 24.2505747 1 17.2034665 + 48.9174963 2 18.9075709 + 66.5332259 2 6.8153452 + 19.6577666 2 2.0611853 +5 ----- d-f potential ----- + 3.0000000 0 52.0731335 + 23.3460712 1 28.0037824 + 80.7854919 2 14.7051208 + 40.2681347 2 4.7973194 + 4.8332790 2 1.1062763 +SE-ECP GEN 28 3 +5 ----- f-ul potential ----- + -28.0000000 1 433.1931336 + -214.3841762 2 83.8952157 + -65.6918782 2 18.5839139 + -24.6153932 2 5.3955286 + -2.4481497 2 1.7474326 +5 ----- s-f potential ----- + 3.0000000 0 202.8986193 + 62.0295390 1 78.3820487 + 258.8555984 2 35.0753037 + 118.7800153 2 10.8769543 + 38.2355279 2 2.8005941 +5 ----- p-f potential ----- + 5.0000000 0 44.3011875 + 24.7973458 1 20.3874206 + 63.7575640 2 23.1889948 + 79.0512831 2 7.9777664 + 22.9520183 2 2.2988146 +5 ----- d-f potential ----- + 3.0000000 0 73.3628263 + 22.4705907 1 48.3835618 + 140.5492887 2 25.6297211 + 63.5781835 2 7.1705822 + 7.0753614 2 1.3639538 +BR-ECP GEN 28 3 +4 ----- f-ul potential ----- + -28.0000000 1 213.6143969 + -134.9268852 2 41.0585380 + -41.9271913 2 8.7086530 + -5.9336420 2 2.6074661 +4 ----- s-f potential ----- + 3.0000000 0 54.1980682 + 27.3430642 1 32.9053558 + 118.8028847 2 13.6744890 + 43.4354876 2 3.0341152 +5 ----- p-f potential ----- + 5.0000000 0 54.2563340 + 25.0504252 1 26.0095593 + 92.6157463 2 28.2012995 + 95.8249016 2 9.4341061 + 26.2684983 2 2.5321764 +5 ----- d-f potential ----- + 3.0000000 0 87.6328721 + 22.5533557 1 61.7373377 + 178.1241988 2 32.4385104 + 76.9924162 2 8.7537199 + 9.4818270 2 1.6633189 +SN-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0665380 0 0.2169021 + -29.7469416 1 33.3097182 + -61.8307278 2 9.8846832 + -18.9410634 2 2.5019593 + -2.2384982 2 0.7833323 +5 ----- s-f potential ----- + 2.9482777 0 155.6062293 + 63.7614718 1 56.5145464 + 230.5276788 2 22.6583648 + 85.0713314 2 6.5837080 + 28.8215644 2 1.5947702 +5 ----- p-f potential ----- + 2.6941946 0 40.4666705 + 44.8271079 1 13.6218440 + 57.6223370 2 4.1092688 + -44.6853312 2 1.5046137 + 57.1351815 2 1.3646762 +5 ----- d-f potential ----- + 3.0259297 0 60.1915052 + 39.5341071 1 20.4961142 + 68.4686504 2 8.4438328 + 29.1123764 2 2.6103790 + 5.8428577 2 0.6501317 +SB-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0692261 0 227.2723558 + -31.5434712 1 77.1429882 + -115.8407306 2 26.0116501 + -42.0224212 2 9.1421159 + -20.0463938 2 2.9281082 + -2.8796028 2 0.9231136 +5 ----- s-f potential ----- + 2.9331303 0 116.0010888 + 44.1104819 1 59.6755065 + 228.0198050 2 27.6135849 + 92.5610162 2 7.8045081 + 31.2537244 2 1.6934418 +5 ----- p-f potential ----- + 4.9947369 0 27.8050796 + 38.0223860 1 10.3929685 + 62.0520654 2 3.6381067 + -49.5489389 2 1.9839681 + 51.3666000 2 1.5546562 +5 ----- d-f potential ----- + 2.9738470 0 83.2183030 + 41.6495825 1 30.3070501 + 104.5919562 2 13.2014120 + 42.3187857 2 3.6961611 + 7.9413503 2 0.7711144 +TE-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0719675 0 285.0323292 + -31.3740754 1 75.9105798 + -112.9711996 2 26.1827859 + -41.9599185 2 9.0635141 + -19.1274006 2 2.9543257 + -2.2917778 2 0.9169942 +5 ----- s-f potential ----- + 2.9286639 0 188.3327504 + 68.9626773 1 68.6306921 + 276.9637063 2 27.4402195 + 104.4701765 2 7.8835282 + 34.8384805 2 1.8443362 +5 ----- p-f potential ----- + 4.9732188 0 54.0822795 + 38.8983634 1 28.5434714 + 137.3139246 2 16.8660857 + 69.7370323 2 5.5244176 + 22.7487178 2 1.4625225 +5 ----- d-f potential ----- + 3.1548778 0 34.5312648 + 33.1153649 1 11.2699366 + 210.3056318 2 2.2704361 + -321.1963746 2 1.7766992 + 152.4853001 2 1.4251666 +I-ECP GEN 46 3 +5 ----- f-ul potential ----- + -0.0747621 0 1.0715702 + -30.0811224 1 44.1936028 + -75.3722721 2 12.9367609 + -22.0563758 2 3.1956412 + -1.6979585 2 0.8589806 +5 ----- s-f potential ----- + 2.9380036 0 127.9202670 + 41.2471267 1 78.6211465 + 287.8680095 2 36.5146237 + 114.3758506 2 9.9065681 + 37.6547714 2 1.9420086 +5 ----- p-f potential ----- + 2.2222630 0 13.0035304 + 39.4090831 1 76.0331404 + 177.4075002 2 24.1961684 + 77.9889462 2 6.4053433 + 25.7547641 2 1.5851786 +5 ----- d-f potential ----- + 7.0524360 0 40.4278108 + 33.3041635 1 28.9084375 + 186.9453875 2 15.6268936 + 71.9688361 2 4.1442856 + 9.3630657 2 0.9377235 +PB-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1789605 0 376.5803786 + -54.3972337 1 86.4840014 + -199.7061759 2 26.6784276 + -79.1223941 2 9.4261986 + -24.9869020 2 2.7101719 + -4.4397939 2 0.8792031 +6 ----- s-g potential ----- + 2.8115386 0 132.4248796 + 65.0367205 1 47.2376044 + 212.7868545 2 17.6312727 + 72.1053175 2 5.4744712 + 33.0140940 2 1.2634856 + -5.7708461 2 0.7651447 +6 ----- p-g potential ----- + 4.8754911 0 67.8966454 + 63.9148102 1 24.9898225 + 148.1064358 2 10.7052939 + 47.3106301 2 3.2792568 + 21.0306702 2 0.8452522 + -7.0930772 2 0.6416245 +6 ----- d-g potential ----- + 3.2161388 0 68.8336005 + 55.7386086 1 24.2815874 + 121.4168351 2 9.4532762 + 19.3456064 2 2.4788185 + 15.3675168 2 2.4789161 + 6.1298724 2 0.5551738 +6 ----- f-g potential ----- + 4.1353682 0 128.1021322 + 67.5128446 1 54.8029154 + 258.7373107 2 24.5529308 + 113.2478264 2 8.1144792 + 34.1680201 2 1.6931290 + -6.5531956 2 0.7670500 +BI-ECP GEN 78 4 +6 ----- g-ul potential ----- + -0.1833520 0 223.3091971 + -53.3389492 1 86.4699216 + -201.9117841 2 26.8492203 + -76.3115295 2 9.3823622 + -24.2578468 2 2.7614708 + -4.0319700 2 0.9423923 +6 ----- s-g potential ----- + 2.7916510 0 155.9783914 + 71.8553817 1 54.4591139 + 252.4327444 2 20.1794558 + 89.6045109 2 6.1273104 + 61.1744136 2 1.1805983 + -33.0471906 2 0.9932464 +6 ----- p-g potential ----- + 4.8462914 0 74.5091386 + 65.6883396 1 28.0487647 + 166.2619673 2 12.0168508 + 54.1393329 2 3.6914327 + 28.6204880 2 0.9080824 + -12.3452204 2 0.7394617 +6 ----- d-g potential ----- + 3.2183832 0 68.0856679 + 54.8952681 1 23.7250355 + 116.5540708 2 9.2437053 + 69.0760662 2 1.8452292 + -72.6410870 2 1.2209859 + 38.9400055 2 0.8740861 +6 ----- f-g potential ----- + 3.9864075 0 134.3538983 + 63.0262078 1 51.5812797 + 92.5259959 2 54.9307284 + 240.9973672 2 17.0475346 + 62.1844577 2 3.7702824 + -1.7251134 2 0.7670500 +$END diff --git a/data/basis/lanl08f b/data/basis/lanl08f new file mode 100644 index 00000000..edd32b41 --- /dev/null +++ b/data/basis/lanl08f @@ -0,0 +1,1524 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: LANL08(f) +! Description: LANL08(f) +! Role: orbital +! Version: 0 (Values from the Original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SCANDIUM +S 1 +1 3.7170000 1.0000000 +S 1 +1 1.0970000 1.0000000 +S 1 +1 0.4164000 1.0000000 +S 1 +1 0.0761000 1.0000000 +S 1 +1 0.0284000 1.0000000 +P 1 +1 10.4000000 1.0000000 +P 1 +1 1.3110000 1.0000000 +P 1 +1 0.4266000 1.0000000 +P 1 +1 0.0470000 1.0000000 +P 1 +1 0.0140000 1.0000000 +D 1 +1 15.1300000 1.0000000 +D 1 +1 4.2050000 1.0000000 +D 1 +1 1.3030000 1.0000000 +D 1 +1 0.3680000 1.0000000 +D 1 +1 0.0812000 1.0000000 +F 1 +1 1.3350000 1.0000000 + +TITANIUM +S 1 +1 4.3720000 1.0000000 +S 1 +1 1.0980000 1.0000000 +S 1 +1 0.4178000 1.0000000 +S 1 +1 0.0872000 1.0000000 +S 1 +1 0.0314000 1.0000000 +P 1 +1 12.5200000 1.0000000 +P 1 +1 1.4910000 1.0000000 +P 1 +1 0.4859000 1.0000000 +P 1 +1 0.0530000 1.0000000 +P 1 +1 0.0160000 1.0000000 +D 1 +1 20.2100000 1.0000000 +D 1 +1 5.4950000 1.0000000 +D 1 +1 1.6990000 1.0000000 +D 1 +1 0.4840000 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1.0000000 +P 1 +1 1.2710000 1.0000000 +P 1 +1 0.4644000 1.0000000 +P 1 +1 0.0890000 1.0000000 +P 1 +1 0.0280000 1.0000000 +D 1 +1 1.1160000 1.0000000 +D 1 +1 0.4267000 1.0000000 +D 1 +1 0.1378000 1.0000000 +F 1 +1 0.8690000 1.0000000 + +OSMIUM +S 1 +1 2.2220000 1.0000000 +S 1 +1 1.4960000 1.0000000 +S 1 +1 0.4774000 1.0000000 +S 1 +1 0.2437000 1.0000000 +S 1 +1 0.0583000 1.0000000 +P 1 +1 2.5180000 1.0000000 +P 1 +1 1.4600000 1.0000000 +P 1 +1 0.4923000 1.0000000 +P 1 +1 0.0980000 1.0000000 +P 1 +1 0.0290000 1.0000000 +D 1 +1 1.1830000 1.0000000 +D 1 +1 0.4492000 1.0000000 +D 1 +1 0.1463000 1.0000000 +F 1 +1 0.8860000 1.0000000 + +IRIDIUM +S 1 +1 2.3500000 1.0000000 +S 1 +1 1.5820000 1.0000000 +S 1 +1 0.5018000 1.0000000 +S 1 +1 0.2500000 1.0000000 +S 1 +1 0.0598000 1.0000000 +P 1 +1 2.7920000 1.0000000 +P 1 +1 1.5410000 1.0000000 +P 1 +1 0.5100000 1.0000000 +P 1 +1 0.0980000 1.0000000 +P 1 +1 0.0290000 1.0000000 +D 1 +1 1.2400000 1.0000000 +D 1 +1 0.4647000 1.0000000 +D 1 +1 0.1529000 1.0000000 +F 1 +1 0.9380000 1.0000000 + +PLATINUM +S 1 +1 2.5470000 1.0000000 +S 1 +1 1.6140000 1.0000000 +S 1 +1 0.5167000 1.0000000 +S 1 +1 0.2651000 1.0000000 +S 1 +1 0.0580000 1.0000000 +P 1 +1 2.9110000 1.0000000 +P 1 +1 1.8360000 1.0000000 +P 1 +1 0.5982000 1.0000000 +P 1 +1 0.0996000 1.0000000 +P 1 +1 0.0290000 1.0000000 +D 1 +1 1.2430000 1.0000000 +D 1 +1 0.4271000 1.0000000 +D 1 +1 0.1370000 1.0000000 +F 1 +1 0.9930000 1.0000000 + +GOLD +S 1 +1 2.8090000 1.0000000 +S 1 +1 1.5950000 1.0000000 +S 1 +1 0.5327000 1.0000000 +S 1 +1 0.2826000 1.0000000 +S 1 +1 0.0598000 1.0000000 +P 1 +1 3.6840000 1.0000000 +P 1 +1 1.6660000 1.0000000 +P 1 +1 0.5989000 1.0000000 +P 1 +1 0.0977000 1.0000000 +P 1 +1 0.0279000 1.0000000 +D 1 +1 1.2870000 1.0000000 +D 1 +1 0.4335000 1.0000000 +D 1 +1 0.1396000 1.0000000 +F 1 +1 1.0500000 1.0000000 +$END + +$ECP +SC-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 237.3166528 + -48.9695553 2 42.6489004 + -8.7066044 2 10.6211229 +5 ----- s-d potential ----- + 3.0000000 0 69.2552324 + 17.0584559 1 58.8953416 + 167.9595412 2 27.2637459 + 179.8382113 2 5.4737304 + -121.1523144 2 5.1523607 +6 ----- p-d potential ----- + 5.0000000 0 77.2512970 + 6.1088195 1 44.4527155 + 192.9384914 2 53.6854752 + 127.2274755 2 18.9421170 + 68.0945974 2 4.7970573 + -41.6469108 2 4.4142925 +TI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 265.3263909 + -51.8427816 2 47.7687815 + -9.1429145 2 11.8903334 +5 ----- s-d potential ----- + 3.0000000 0 81.4730696 + 19.4825579 1 72.6496724 + 207.3349279 2 31.8128213 + 235.6744501 2 6.1664468 + -166.8784387 2 5.8268347 +5 ----- p-d potential ----- + 5.0000000 0 50.2966943 + 5.5348822 1 63.5089754 + 177.8419384 2 26.0996084 + 107.4207153 2 5.6022573 + -71.9065902 2 5.2171069 +V-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 296.4487582 + -54.8909808 2 53.5015052 + -9.7010586 2 13.3204510 +5 ----- s-d potential ----- + 3.0000000 0 93.2193654 + 22.5345689 1 71.1029567 + 216.5634009 2 33.8766993 + 252.6822538 2 6.8691200 + -176.2671654 2 6.4804722 +5 ----- p-d potential ----- + 5.0000000 0 52.0953977 + 5.7003555 1 65.6778411 + 182.9054274 2 27.4703764 + 117.2756226 2 6.2352020 + -78.5829134 2 5.8139909 +CR-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 329.2720539 + -57.9409398 2 59.5487597 + -10.2623285 2 14.8265966 +5 ----- s-d potential ----- + 3.0000000 0 100.0260653 + 25.2534599 1 67.8468124 + 210.6472366 2 34.6771006 + 235.2819587 2 7.6757005 + -152.5343461 2 7.2077427 +5 ----- p-d potential ----- + 5.0000000 0 47.9723321 + 5.6390266 1 59.6224873 + 164.8362198 2 26.0432600 + 106.0168018 2 6.5582692 + -69.8585468 2 6.1268236 +MN-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 357.3914469 + -60.2990287 2 64.6477389 + -10.4217834 2 16.0960833 +5 ----- s-d potential ----- + 3.0000000 0 107.4127215 + 16.2591819 1 111.4958973 + 276.9373928 2 46.5568346 + 241.3174342 2 8.3688135 + -146.4635329 2 7.7237489 +5 ----- p-d potential ----- + 5.0000000 0 80.0415103 + 5.7589756 1 105.6043646 + 285.2918654 2 40.8300466 + 143.4222647 2 8.0098457 + -88.7031851 2 7.3390928 +FE-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 392.6149787 + -63.2667518 2 71.1756979 + -10.9613338 2 17.7320281 +5 ----- s-d potential ----- + 3.0000000 0 126.0571895 + 18.1729137 1 138.1264251 + 339.1231164 2 54.2098858 + 317.1068012 2 9.2837966 + -207.3421649 2 8.6289082 +5 ----- p-d potential ----- + 5.0000000 0 83.1759490 + 5.9535930 1 106.0559938 + 294.2665527 2 42.8284937 + 154.4244635 2 8.7701805 + -95.3164249 2 8.0397818 +CO-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 434.1076104 + -66.7240276 2 78.8402758 + -11.7192243 2 19.6037749 +4 ----- s-d potential ----- + 3.0000000 0 151.2307582 + 20.1553110 1 169.6790026 + 413.3762244 2 64.9909423 + 133.8727705 2 12.5076287 +4 ----- p-d potential ----- + 5.0000000 0 92.7319924 + 6.1892353 1 121.1910183 + 326.3215919 2 48.6265909 + 73.8788970 2 11.9966971 +NI-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 469.9324331 + -69.4084805 2 85.4236411 + -12.0951020 2 21.2674984 +4 ----- s-d potential ----- + 3.0000000 0 162.1686097 + 22.0253618 1 176.5333232 + 443.0181088 2 68.9562010 + 145.5696411 2 13.5792838 +4 ----- p-d potential ----- + 5.0000000 0 69.0181506 + 4.9882824 1 275.5955596 + 256.6945853 2 47.1315453 + 78.4754450 2 12.9874075 +CU-ECP GEN 10 2 +3 ----- d-ul potential ----- + -10.0000000 1 511.9951763 + -72.5548282 2 93.2801074 + -12.7450231 2 23.2206669 +4 ----- s-d potential ----- + 3.0000000 0 173.1180854 + 23.8351825 1 185.2419886 + 473.8930488 2 73.1517847 + 157.6345823 2 14.6884157 +4 ----- p-d potential ----- + 5.0000000 0 100.7191369 + 6.4990936 1 130.8345665 + 351.4605395 2 53.8683720 + 85.5016036 2 14.0989469 +Y-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0404817 0 578.4310349 + -20.6194344 1 152.7792004 + -116.7522279 2 44.9301524 + -43.7975806 2 11.4587918 + -5.4247609 2 3.7523267 +4 ----- s-f potential ----- + 2.9801339 0 59.4715114 + 34.7834676 1 17.2173553 + 28.8453246 2 18.4797093 + 64.7642088 2 4.3276192 +4 ----- p-f potential ----- + 4.9885783 0 45.7271005 + 19.6506564 1 49.4595886 + 194.0943181 2 18.9952373 + 43.1349769 2 3.6603193 +5 ----- d-f potential ----- + 3.0066647 0 62.8268435 + 25.9879250 1 31.8897904 + 85.7172897 2 18.3646572 + 48.7792568 2 7.3062400 + 11.4535104 2 2.4051635 +ZR-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0425843 0 645.9321873 + -20.2222409 1 134.7547401 + -101.8695172 2 42.3074619 + -41.6195784 2 12.0003227 + -4.6986160 2 4.1260454 +3 ----- s-f potential ----- + 2.7910559 0 117.6251862 + 41.9489459 1 22.9646089 + 67.7271866 2 4.5225298 +4 ----- p-f potential ----- + 4.9911144 0 47.1953145 + 20.7193172 1 48.0356033 + 195.5867758 2 19.4541456 + 48.2877176 2 4.0512875 +5 ----- d-f potential ----- + 3.0049226 0 79.9073983 + 25.9377989 1 45.8263798 + 125.1244934 2 26.9903522 + 70.7634022 2 9.6835718 + 15.0492822 2 2.7995666 +NB-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0447401 0 342.9638405 + -20.0535100 1 139.9308014 + -103.7244021 2 43.3523405 + -41.0459165 2 12.4448533 + -4.2046219 2 4.3204837 +3 ----- s-f potential ----- + 2.7964669 0 112.8630617 + 42.8845786 1 22.9678676 + 75.1876966 2 4.9340673 +4 ----- p-f potential ----- + 4.9461846 0 63.6801963 + 24.8316376 1 23.0912429 + 137.9183292 2 24.4283647 + 50.9778471 2 4.2310090 +5 ----- d-f potential ----- + 3.0064059 0 99.3359636 + 25.5347458 1 64.0586472 + 178.9597452 2 37.0891011 + 92.9577490 2 12.0708574 + 18.4744256 2 3.1575323 +MO-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0469492 0 537.9667807 + -20.2080084 1 147.8982938 + -106.2116302 2 45.7358898 + -41.8107368 2 13.2911467 + -4.2054103 2 4.7059961 +3 ----- s-f potential ----- + 2.8063717 0 110.2991760 + 44.5162012 1 23.2014645 + 82.7785227 2 5.3530131 +4 ----- p-f potential ----- + 4.9420876 0 63.2901397 + 25.8604976 1 23.3315302 + 132.4708742 2 24.6759423 + 57.3149794 2 4.6493040 +5 ----- d-f potential ----- + 3.0054591 0 104.4839977 + 26.3637851 1 66.2307245 + 183.3849199 2 39.1283176 + 98.4453068 2 13.1164437 + 22.4901377 2 3.6280263 +TC-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0492115 0 501.1199409 + -20.1467308 1 150.2468844 + -105.5792880 2 46.7097914 + -41.5901197 2 13.9339014 + -3.9415111 2 4.9854069 +3 ----- s-f potential ----- + 2.8222374 0 108.1775995 + 46.7330708 1 23.6594351 + 90.5318657 2 5.7814977 +4 ----- p-f potential ----- + 4.9390782 0 63.3062014 + 26.9229631 1 23.6935532 + 128.5079796 2 25.0525854 + 63.7490250 2 5.0717084 +5 ----- d-f potential ----- + 2.9921902 0 102.7721397 + 28.1821379 1 45.6713756 + 89.0548465 2 48.2611997 + 121.1894325 2 15.7089115 + 25.5866973 2 3.9484576 +RU-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0515270 0 554.3796303 + -20.1816536 1 155.1066871 + -105.9966915 2 48.4976263 + -42.2166788 2 14.7701594 + -3.7675024 2 5.2077363 +5 ----- s-f potential ----- + 2.9578344 0 66.7118060 + 25.3748707 1 77.3503632 + 536.1262372 2 18.3571445 + -651.2057221 2 11.8404727 + 381.3816943 2 8.1179479 +5 ----- p-f potential ----- + 4.9651557 0 54.9937915 + 23.8861501 1 13.9399212 + 464.4631344 2 15.2118246 + -714.4451788 2 10.5460691 + 377.5503594 2 7.5539486 +4 ----- d-f potential ----- + 3.0352988 0 60.3444595 + 23.2901723 1 45.2100305 + 146.0926620 2 19.1190074 + 28.9129770 2 4.2712090 +RH-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0538958 0 600.3243032 + -20.1316282 1 157.6910176 + -105.3654121 2 49.8841995 + -42.3274370 2 15.5966895 + -3.6654043 2 5.5099296 +5 ----- s-f potential ----- + 2.9753728 0 59.3442526 + 25.1230306 1 83.7426061 + 626.0926145 2 18.4530248 + -812.2549385 2 12.4194606 + 467.3729340 2 8.8172913 +5 ----- p-f potential ----- + 4.9537213 0 53.4309068 + 20.4871116 1 65.6671843 + 598.0120139 2 16.8369862 + -718.4059028 2 11.3042136 + 382.8173151 2 8.0312444 +4 ----- d-f potential ----- + 3.0279532 0 64.3993653 + 24.7526516 1 43.4625053 + 142.6844289 2 19.4020301 + 32.1406857 2 4.6879328 +PD-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0563177 0 598.3336444 + -20.1288036 1 162.4298290 + -105.8197923 2 51.5714771 + -42.5733345 2 16.4888260 + -3.6165086 2 5.8287656 +5 ----- s-f potential ----- + 3.0003651 0 73.3806304 + 32.4350093 1 14.7550438 + 459.0830383 2 17.8350204 + -868.0629029 2 12.7111477 + 514.4726098 2 9.3292063 +5 ----- p-f potential ----- + 4.9593099 0 55.6689877 + 21.1711029 1 64.2337771 + 605.0560092 2 17.6254952 + -726.9641846 2 11.9058155 + 396.3274883 2 8.5100832 +5 ----- d-f potential ----- + 3.0508745 0 49.9994728 + 22.2506580 1 39.7477547 + 674.8357698 2 11.4321366 + -1040.8554048 2 9.1790080 + 505.9375147 2 7.5624429 +AG-ECP GEN 28 3 +5 ----- f-ul potential ----- + -0.0587930 0 568.7006237 + -20.1145146 1 162.3579066 + -104.2733114 2 51.1025755 + -40.4539787 2 16.9205822 + -3.4420009 2 6.1669596 +5 ----- s-f potential ----- + 2.9861527 0 76.0974658 + 35.1576460 1 15.3327359 + 450.1809906 2 18.7715345 + -866.0248308 2 13.3663294 + 523.1110176 2 9.8236948 +5 ----- p-f potential ----- + 4.9640671 0 56.3318043 + 21.5028219 1 69.0609098 + 546.0275453 2 19.2717998 + -600.3822556 2 12.5770654 + 348.2949289 2 8.7956670 +5 ----- d-f potential ----- + 3.0467486 0 53.4641078 + 23.3656705 1 40.1975457 + 777.2540117 2 11.9086073 + -1238.8602423 2 9.7528183 + 608.0677121 2 8.1788997 +LA-ECP GEN 46 3 +6 ----- f-ul potential ----- + -0.0864727 0 740.9166034 + -33.5168803 1 146.6571499 + -189.0709829 2 42.3585413 + -54.2464367 2 11.1647500 + -17.1351342 2 3.7556343 + -1.8092185 2 1.2871827 +4 ----- s-f potential ----- + 2.8894943 0 125.6862665 + 61.9521592 1 37.5768955 + 164.8074490 2 12.6954869 + 55.6954609 2 2.6276082 +4 ----- p-f potential ----- + 4.5978412 0 179.1782247 + 71.6719736 1 42.6195661 + 175.8965896 2 13.4135957 + 37.9136404 2 2.0950392 +5 ----- d-f potential ----- + 2.9705496 0 104.7682064 + 46.5239946 1 40.1930340 + 137.4078176 2 18.5050798 + 63.4945183 2 5.8051185 + 18.0998654 2 1.4583220 +HF-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 685.5502931 + -588.4980664 2 151.8080485 + -199.7748820 2 38.0522099 + -77.2365121 2 10.2057544 + -14.6532596 2 3.4376287 + -0.6762204 2 0.8997539 +7 ----- s-g potential ----- + 3.0000000 0 380.1096725 + 31.3395532 1 724.6234505 + 1251.6866138 2 281.4764603 + 700.8900106 2 89.3590988 + 266.0445845 2 22.9765773 + 465.0196155 2 3.6700035 + -369.5404568 2 3.4703000 +5 ----- p-g potential ----- + 2.0000000 0 228.3135771 + 60.2776972 1 64.0878447 + 192.2174983 2 20.5139289 + 339.6460089 2 3.1643736 + -266.1066543 2 2.9880924 +5 ----- d-g potential ----- + 3.0000000 0 143.7102399 + 54.6576760 1 63.1859170 + 217.5811427 2 32.0227449 + 125.1363084 2 10.7674922 + 37.6203195 2 3.1003260 +5 ----- f-g potential ----- + 4.0000000 0 85.0395853 + 49.6358393 1 41.8198820 + 178.4657222 2 19.6524967 + 82.0077173 2 6.0777120 + 6.3063943 2 1.4776693 +TA-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 768.2267533 + -629.7129313 2 173.5940218 + -221.1750503 2 43.7042268 + -83.4769683 2 11.6181319 + -17.8370275 2 4.0314618 + -0.8160609 2 1.0905378 +7 ----- s-g potential ----- + 3.0000000 0 365.4111559 + 33.9798985 1 697.1300915 + 1242.5776244 2 271.7810379 + 706.1663884 2 87.3074263 + 276.2464563 2 22.7492339 + 513.2283132 2 3.8680082 + -412.9601916 2 3.6718891 +5 ----- p-g potential ----- + 2.0000000 0 228.2107367 + 61.8174163 1 62.6185462 + 194.4975479 2 19.6465670 + 307.8346671 2 3.3651559 + -230.6346381 2 3.1497236 +5 ----- d-g potential ----- + 3.0000000 0 151.2755554 + 55.2670978 1 67.9794911 + 236.2957545 2 34.7474706 + 134.4755072 2 11.5656425 + 41.1401183 2 3.2930148 +5 ----- f-g potential ----- + 4.0000000 0 82.8368029 + 50.7533760 1 38.0719872 + 162.0312877 2 17.4547034 + 72.0619298 2 5.6785931 + 6.0009895 2 1.5814041 +W-ECP GEN 60 4 +6 ----- g-ul potential ----- + -60.0000000 1 839.4489120 + -664.1987920 2 192.8532482 + -238.6143651 2 48.6651974 + -88.4192407 2 12.9221727 + -20.6062326 2 4.5748890 + -0.9283792 2 1.2681796 +7 ----- s-g potential ----- + 3.0000000 0 313.4267518 + 39.1192967 1 699.3155462 + 1180.9692974 2 259.8923741 + 728.9564210 2 85.4999980 + 293.5591140 2 22.7635925 + 562.6731493 2 4.0764317 + -457.3807185 2 3.8827162 +5 ----- p-g potential ----- + 2.0000000 0 224.3926424 + 63.8948393 1 61.6736931 + 205.8901837 2 19.1469043 + 312.1427153 2 3.5565710 + -231.3961281 2 3.3263210 +5 ----- d-g potential ----- + 3.0000000 0 161.5278958 + 55.3315256 1 75.5814607 + 267.1976653 2 38.9115852 + 146.8485578 2 12.5426271 + 44.1055243 2 3.4615187 +5 ----- f-g potential ----- + 4.0000000 0 91.2102727 + 50.3065523 1 45.4152756 + 190.7363098 2 22.0452967 + 91.7605552 2 6.9810413 + 8.4247312 2 1.8380480 +RE-ECP GEN 60 4 +6 ----- g-ul potential ----- + -0.1497104 1 1833.8143836 + -1669.2555781 2 414.0589456 + -346.6661129 2 59.0349540 + -96.6684892 2 11.9177094 + -11.0738567 2 3.6531764 + -0.5798552 2 1.2764184 +7 ----- s-g potential ----- + 3.1497104 0 247.0023085 + 45.2969969 1 631.7195767 + 1116.4279585 2 249.2800441 + 793.6419065 2 84.2947315 + 318.2099193 2 23.0407912 + 586.3105025 2 4.2997111 + -475.6904164 2 4.0974390 +5 ----- p-g potential ----- + 2.1497104 0 193.6897726 + 64.2295736 1 56.9308394 + 218.8504607 2 18.7227602 + 344.4189168 2 3.7340020 + -260.4727267 2 3.5127483 +5 ----- d-g potential ----- + 3.1497104 0 126.2340824 + 46.5714868 1 80.7090826 + 304.3834595 2 42.5529714 + 157.1589652 2 13.4074494 + 48.5701211 2 3.6904228 +5 ----- f-g potential ----- + 3.9569610 0 112.7786459 + 52.3586781 1 56.7815968 + 236.0340824 2 28.5831966 + 116.5787266 2 8.5734158 + 11.1050530 2 2.0892721 +OS-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1537293 1 848.8743292 + -1642.9695542 2 400.4640004 + -336.7954567 2 58.0359466 + -94.9839027 2 12.0454682 + -10.3516218 2 3.4442512 +6 ----- s-g potential ----- + 3.1537293 0 216.2672249 + 25.9948233 1 343.8582098 + 859.4865756 2 136.0523606 + 380.1376504 2 35.0389457 + 242.7010666 2 4.4724452 + -125.1753107 2 3.7675119 +5 ----- p-g potential ----- + 2.1537293 0 326.0600134 + 62.8684275 1 95.6330206 + 293.1322987 2 32.5261043 + 264.4648388 2 3.7699730 + -172.6420314 2 3.3895859 +5 ----- d-g potential ----- + 3.1537293 0 131.0319929 + 45.3399200 1 89.2464903 + 335.8575032 2 46.3976980 + 166.3037457 2 14.1866053 + 49.0237825 2 3.7668843 +5 ----- f-g potential ----- + 3.9557982 0 134.7368148 + 51.9521957 1 73.8771318 + 314.2555866 2 38.1030425 + 147.1839894 2 10.5337695 + 13.9622947 2 2.3338246 +IR-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1578014 1 823.5880147 + -1517.5270446 2 364.6613336 + -316.5306529 2 55.7082801 + -91.8880941 2 12.0464544 + -9.2241773 2 3.5120610 +6 ----- s-g potential ----- + 3.1578014 0 188.0490770 + 26.8322577 1 340.4194712 + 800.4250007 2 128.2373673 + 369.4050683 2 33.8644961 + 242.4171899 2 4.7560005 + -118.2173282 2 3.9649974 +5 ----- p-g potential ----- + 2.1578014 0 289.7291139 + 61.9678610 1 87.4633789 + 269.0581986 2 30.4363766 + 231.1654793 2 4.0553412 + -133.6952667 2 3.5525341 +5 ----- d-g potential ----- + 3.1578014 0 136.4017106 + 45.9349803 1 95.0776925 + 359.0344668 2 49.2258410 + 176.4740119 2 15.0874145 + 54.5155286 2 4.0405764 +5 ----- f-g potential ----- + 3.9546197 0 127.3507908 + 52.9773655 1 66.2364374 + 274.8643383 2 34.4299229 + 137.2047338 2 10.1995721 + 14.8633305 2 2.5409702 +PT-ECP GEN 60 4 +5 ----- g-ul potential ----- + -0.1619268 1 728.9394056 + -1320.2873852 2 320.6567800 + -298.3178135 2 52.8680174 + -87.5837065 2 12.0280128 + -8.1493274 2 3.5238913 +6 ----- s-g potential ----- + 2.7334218 0 409.4437358 + 59.7024329 1 274.5419231 + 891.4589550 2 127.5658570 + 368.4467656 2 32.9036631 + 238.0263090 2 5.0593880 + -107.0556454 2 4.1506556 +4 ----- p-g potential ----- + 1.8878568 0 466.1728892 + 76.0138629 1 120.7888259 + 343.5511116 2 36.4118791 + 119.4911786 2 5.6985408 +5 ----- d-g potential ----- + 2.9343678 0 249.5650763 + 59.3306571 1 126.6678585 + 452.4445194 2 63.1430586 + 210.4769479 2 17.9059470 + 58.6254112 2 4.2239373 +5 ----- f-g potential ----- + 3.9534253 0 121.8158799 + 53.8555182 1 60.8757030 + 247.4305133 2 31.4767147 + 127.8187976 2 9.8811751 + 15.3772046 2 2.7319874 +AU-ECP GEN 60 4 +5 ----- g-ul potential ----- + -60.0000000 1 622.6287956 + -555.5292312 2 136.2843607 + -168.0019785 2 33.1549781 + -63.0399875 2 9.9894895 + -4.2516681 2 3.0481312 +6 ----- s-g potential ----- + 3.0000000 0 194.7374304 + 38.6020880 1 351.5327447 + 864.8370727 2 122.3270402 + 374.9935520 2 32.0914617 + 289.7910100 2 5.2451812 + -152.4532773 2 4.4916223 +4 ----- p-g potential ----- + 2.0000000 0 420.6158801 + 73.8885625 1 109.4417815 + 326.6729872 2 34.1714280 + 126.5814591 2 5.9879750 +5 ----- d-g potential ----- + 3.0000000 0 219.2666158 + 55.6793149 1 122.7297786 + 449.1987335 2 63.1063369 + 215.0269091 2 18.3684520 + 64.0840995 2 4.4972844 +5 ----- f-g potential ----- + 4.0000000 0 108.5506037 + 51.8065335 1 56.4795527 + 231.2183113 2 29.2069159 + 119.0047386 2 9.5440543 + 15.3424188 2 2.8965118 +$END diff --git a/data/basis/m6-31g b/data/basis/m6-31g new file mode 100644 index 00000000..3c438417 --- /dev/null +++ b/data/basis/m6-31g @@ -0,0 +1,509 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: m6-31G +! Description: m6-31G +! Role: orbital +! Version: 0 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SCANDIUM +S 6 +1 39088.980000000 0.00180326 +2 5869.792000000 0.01380769 +3 1336.910000000 0.06800396 +4 376.603100000 0.23470990 +5 120.467900000 0.48156900 +6 40.980320000 0.34456520 +S 6 +1 786.285200000 0.00245186 +2 186.887000000 0.03259579 +3 60.009350000 0.12382420 +4 22.258830000 -0.04359890 +5 8.885149000 -0.61771810 +6 3.609211000 -0.44328230 +S 6 +1 29.843550000 -0.00258630 +2 9.542383000 0.07188424 +3 4.056790000 0.25032600 +4 1.704703000 -0.29910030 +5 0.706234000 -0.74468180 +6 0.279536000 -0.17997760 +S 3 +1 1.065609000 0.06482978 +2 0.425933000 0.32537560 +3 0.076320000 -1.17080600 +S 1 +1 0.029594000 1.00000000 +P 6 +1 786.285200000 0.00403953 +2 186.887000000 0.03122570 +3 60.009350000 0.13498330 +4 22.258830000 0.34247930 +5 8.885149000 0.46231130 +6 3.609211000 0.21775240 +P 6 +1 29.843550000 -0.00609665 +2 9.542383000 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23.7507076365 0.1176454522 +2 6.2001031538 0.4444063028 +3 1.7193642175 0.6546667345 +D 1 +1 0.3881782772 1.00000000 +$END \ No newline at end of file diff --git a/data/basis/may-cc-pv_q+d_z b/data/basis/may-cc-pv_q+d_z new file mode 100644 index 00000000..3cfa00ae --- /dev/null +++ b/data/basis/may-cc-pv_q+d_z @@ -0,0 +1,1272 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: may-cc-pV(Q+d)Z +! Description: may-cc-pV(Q+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: may-cc-pV(T+d)Z +! Description: may-cc-pV(T+d)Z basis of Papajak/Truhlar +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: MIDI! +! Description: VDZP Valence Double Zeta + Polarization on some atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: MIDI +! Description: Huzinaga MIDI +! Role: orbital +! 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+!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: MINI +! Description: Huzinaga MINI +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: pV6Z +! Description: V6Z5P Valence Sextuple Zeta + Polarization on All +! Atoms +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: pV7Z +! Description: pV7Z +! Role: orbital +! 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b/data/basis/pvdz_ahlrichs @@ -0,0 +1,1132 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: Ahlrichs pVDZ +! Description: VDZP Valence Double Zeta + Polarization on All Atoms +! Role: orbital +! 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1.5079273157 0.26676858913 +D 1 +1 0.4430 1.000000 +$END \ No newline at end of file diff --git a/data/basis/sto-2g b/data/basis/sto-2g new file mode 100644 index 00000000..bf2565fb --- /dev/null +++ b/data/basis/sto-2g @@ -0,0 +1,1334 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-2G +! Description: STO-2G Minimal Basis (2 functions/AO) +! Role: orbital +! 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b/data/basis/sto-3g new file mode 100644 index 00000000..ef8062f6 --- /dev/null +++ b/data/basis/sto-3g @@ -0,0 +1,1738 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-3G +! Description: STO-3G Minimal Basis (3 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 3 +1 0.3425250914E+01 0.1543289673E+00 +2 0.6239137298E+00 0.5353281423E+00 +3 0.1688554040E+00 0.4446345422E+00 + +HELIUM +S 3 +1 0.6362421394E+01 0.1543289673E+00 +2 0.1158922999E+01 0.5353281423E+00 +3 0.3136497915E+00 0.4446345422E+00 + +LITHIUM +S 3 +1 0.1611957475E+02 0.1543289673E+00 +2 0.2936200663E+01 0.5353281423E+00 +3 0.7946504870E+00 0.4446345422E+00 +S 3 +1 0.6362897469E+00 -0.9996722919E-01 +2 0.1478600533E+00 0.3995128261E+00 +3 0.4808867840E-01 0.7001154689E+00 +P 3 +1 0.6362897469E+00 0.1559162750E+00 +2 0.1478600533E+00 0.6076837186E+00 +3 0.4808867840E-01 0.3919573931E+00 + +BERYLLIUM +S 3 +1 0.3016787069E+02 0.1543289673E+00 +2 0.5495115306E+01 0.5353281423E+00 +3 0.1487192653E+01 0.4446345422E+00 +S 3 +1 0.1314833110E+01 -0.9996722919E-01 +2 0.3055389383E+00 0.3995128261E+00 +3 0.9937074560E-01 0.7001154689E+00 +P 3 +1 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0.3079617799E+01 0.6686785577E+00 +3 0.1355655337E+01 0.3052468245E+00 +$END \ No newline at end of file diff --git a/data/basis/sto-3g_star b/data/basis/sto-3g_star new file mode 100644 index 00000000..e4e6e204 --- /dev/null +++ b/data/basis/sto-3g_star @@ -0,0 +1,206 @@ +!---------------------------------------------------------------------- +! Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-3G* +! Description: MBP Minimal Basis + Polarization on second row +! Role: orbital +! Version: 1 (Data from the original Basis Set Exchange) +!---------------------------------------------------------------------- + + +$DATA + +SODIUM +S 3 +1 0.2507724300E+03 0.1543289673E+00 +2 0.4567851117E+02 0.5353281423E+00 +3 0.1236238776E+02 0.4446345422E+00 +S 3 +1 0.1204019274E+02 -0.9996722919E-01 +2 0.2797881859E+01 0.3995128261E+00 +3 0.9099580170E+00 0.7001154689E+00 +S 3 +1 0.1478740622E+01 -0.2196203690E+00 +2 0.4125648801E+00 0.2255954336E+00 +3 0.1614750979E+00 0.9003984260E+00 +P 3 +1 0.1204019274E+02 0.1559162750E+00 +2 0.2797881859E+01 0.6076837186E+00 +3 0.9099580170E+00 0.3919573931E+00 +P 3 +1 0.1478740622E+01 0.1058760429E-01 +2 0.4125648801E+00 0.5951670053E+00 +3 0.1614750979E+00 0.4620010120E+00 +D 1 +1 0.090000 1.000000 + +MAGNESIUM +S 3 +1 0.2992374137E+03 0.1543289673E+00 +2 0.5450646845E+02 0.5353281423E+00 +3 0.1475157752E+02 0.4446345422E+00 +S 3 +1 0.1512182352E+02 -0.9996722919E-01 +2 0.3513986579E+01 0.3995128261E+00 +3 0.1142857498E+01 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-4G +! Description: STO-4G Minimal Basis (4 functions/AO) +! Role: orbital +! 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-5G +! Description: STO-5G Minimal Basis (5 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 5 +1 0.1738354739E+02 0.2214055312E-01 +2 0.3185489246E+01 0.1135411520E+00 +3 0.8897299079E+00 0.3318161484E+00 +4 0.3037874103E+00 0.4825700713E+00 +5 0.1144784984E+00 0.1935721966E+00 + +HELIUM +S 5 +1 0.3229002972E+02 0.2214055312E-01 +2 0.5917062849E+01 0.1135411520E+00 +3 0.1652677933E+01 0.3318161484E+00 +4 0.5642866953E+00 0.4825700713E+00 +5 0.2126444063E+00 0.1935721966E+00 + +LITHIUM +S 5 +1 0.8180871961E+02 0.2214055312E-01 +2 0.1499123227E+02 0.1135411520E+00 +3 0.4187158290E+01 0.3318161484E+00 +4 0.1429654058E+01 0.4825700713E+00 +5 0.5387473088E+00 0.1935721966E+00 +S 5 +1 0.3223228319E+01 -0.2940855088E-01 +2 0.6608022253E+00 -0.6532746883E-01 +3 0.2105982926E+00 0.1289973181E+00 +4 0.8186880800E-01 0.6122899938E+00 +5 0.3487671327E-01 0.3461205655E+00 +P 5 +1 0.3223228319E+01 0.1255609128E-01 +2 0.6608022253E+00 0.1075576962E+00 +3 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Basis Set Exchange +! Version 2.1.0+44.g1191679.dirty +! https://www.basissetexchange.org +!---------------------------------------------------------------------- +! Basis set: STO-6G +! Description: STO-6G Minimal Basis (6 functions/AO) +! Role: orbital +! Version: 1 (Data from Gaussian09) +!---------------------------------------------------------------------- + + +$DATA + +HYDROGEN +S 6 +1 0.3552322122E+02 0.9163596281E-02 +2 0.6513143725E+01 0.4936149294E-01 +3 0.1822142904E+01 0.1685383049E+00 +4 0.6259552659E+00 0.3705627997E+00 +5 0.2430767471E+00 0.4164915298E+00 +6 0.1001124280E+00 0.1303340841E+00 + +HELIUM +S 6 +1 0.6598456824E+02 0.9163596281E-02 +2 0.1209819836E+02 0.4936149294E-01 +3 0.3384639924E+01 0.1685383049E+00 +4 0.1162715163E+01 0.3705627997E+00 +5 0.4515163224E+00 0.4164915298E+00 +6 0.1859593559E+00 0.1303340841E+00 + +LITHIUM +S 6 +1 0.1671758462E+03 0.9163596281E-02 +2 0.3065150840E+02 0.4936149294E-01 +3 0.8575187477E+01 0.1685383049E+00 +4 0.2945808337E+01 0.3705627997E+00 +5 0.1143943581E+01 0.4164915298E+00 +6 0.4711391391E+00 0.1303340841E+00 +S 6 +1 0.6597563981E+01 -0.1325278809E-01 +2 0.1305830092E+01 -0.4699171014E-01 +3 0.4058510193E+00 -0.3378537151E-01 +4 0.1561455158E+00 0.2502417861E+00 +5 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(String_ext.strip buffer) = "$END" ) then raise End_Of_Basis; let sym_str = String.sub buffer 0 2 in let n_str = String.sub buffer 2 ((String.length buffer)-2) in diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index 9c316f8c..dee338e3 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -355,8 +355,6 @@ end = struct let nstates = read_n_states () |> States_number.to_int - and ndet = - Det_number.to_int b.n_det and ndet_qp_edit = Det_number.to_int b.n_det_qp_edit in diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index b4a78bde..8d09d55b 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -55,26 +55,6 @@ let dummy_centers ~threshold ~molecule ~nuclei = ) -(** Returns the list of available basis sets *) -let list_basis () = - let basis_list = - let ic = open_in (Qpackage.root ^ "/data/basis/00_README.rst") in - let n = in_channel_length ic in - let s = Bytes.create n in - really_input ic s 0 n; - close_in ic; - Bytes.to_string s - |> String_ext.split ~on:'\n' - |> List.filter (fun line -> String.length line > 1 && line.[0] <> '#') - |> List.map (fun line -> - match String_ext.split ~on:'\'' line with - | file :: name :: descr :: _ -> - Printf.sprintf "%s\n %s\n %s\n\n" file name (String.trim descr) - | _ -> assert false - ) - in - List.sort compare basis_list - (** Run the program *) let run ?o b au c d m p cart xyz_file = @@ -636,7 +616,7 @@ If a file with the same name as the basis set exists, this file will be read. O { opt=Mandatory; short='b'; long="basis"; arg=With_arg ""; - doc="Name of basis set. If =show, the list of all basis sets is displayed."} ; + doc="Name of basis set file. Searched in ${QP_ROOT}/data/basis if not found."} ; { opt=Optional ; short='a'; long="au"; arg=Without_arg; @@ -712,13 +692,6 @@ If a file with the same name as the basis set exists, this file will be read. O Command_line.get_bool "cartesian" in - if basis = "show" then - begin - list_basis () - |> List.iter print_endline; - exit 0 - end; - let xyz_filename = match Command_line.anon_args () with | [x] -> x diff --git a/ocaml/qp_set_mo_class.ml b/ocaml/qp_set_mo_class.ml index 7ab861e2..5447c93c 100644 --- a/ocaml/qp_set_mo_class.ml +++ b/ocaml/qp_set_mo_class.ml @@ -38,11 +38,6 @@ let set ~core ~inact ~act ~virt ~del = let mo_num = Ezfio.get_mo_basis_mo_num () in - let n_int = - try N_int_number.of_int (Ezfio.get_determinants_n_int ()) - with _ -> Bitlist.n_int_of_mo_num mo_num - in - let mo_class = Array.init mo_num (fun i -> None) diff --git a/ocaml/qp_tunnel.ml b/ocaml/qp_tunnel.ml index e7322995..6669da06 100644 --- a/ocaml/qp_tunnel.ml +++ b/ocaml/qp_tunnel.ml @@ -47,11 +47,6 @@ let () = ADDRESS x in - let verbose = - Command_line.get_bool "verbose" - in - - let localhost = Lazy.force TaskServer.ip_address From 4572aa1661614021059a8e959263aa59b7a5e7d5 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Feb 2020 19:30:04 +0100 Subject: [PATCH 4/9] Added qp_basis --- bin/qp_basis | 54 +++++++++++++++++++++ configure | 8 +-- docs/source/users_guide/qp_create_ezfio.rst | 13 +++-- 3 files changed, 63 insertions(+), 12 deletions(-) create mode 100755 bin/qp_basis diff --git a/bin/qp_basis b/bin/qp_basis new file mode 100755 index 00000000..87a04ccc --- /dev/null +++ b/bin/qp_basis @@ -0,0 +1,54 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- + +""" +Installs basis sets in the data directory from Basis Set Exchange. + +Usage: + qp_basis list + qp_basis get BSE_BASIS + qp_basis install BSE_BASIS QP_BASIS + + +""" + +from __future__ import print_function +import sys +import os +import subprocess + +try: + from docopt import docopt + from qp_path import QP_ROOT +except ImportError: + print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc") + print("(`source ${QP_ROOT}/quantum_package.rc`)") + sys.exit(1) + + +def main(arguments): + """Main function""" + + if arguments["list"]: + os.system("bse list-basis-sets") + + elif arguments["install"]: + bse_basis = arguments["BSE_BASIS"] + qp_basis = arguments["QP_BASIS"] + for character in """"[]{}()*&%$#!;:,<>?'|\\""": + if character in qp_basis: + print("Invalid character %s in QP_BASIS"%character) + sys.exit(1) + path = QP_ROOT+"/data/basis/"+qp_basis + os.system("bse get-basis --unc-spdf '%s' gamess_us > %s"%(bse_basis, path)) + + elif arguments["get"]: + bse_basis = arguments["BSE_BASIS"] + os.system("bse get-basis --unc-spdf '%s' gamess_us"%(bse_basis)) + + +if __name__ == '__main__': + ARGS = docopt(__doc__) + main(ARGS) + + diff --git a/configure b/configure index 7237eb96..aad2f70d 100755 --- a/configure +++ b/configure @@ -507,14 +507,8 @@ echo "If you have PIP, you can install the Basis Sex Exchange command-line tool: echo "" echo " ./configure -i bse" echo "" -echo "Format is GAMESS/US, and combined sp, spd, ... contractions should be removed." -echo "For example:" +echo "This will enable the usage of qp_basis to install extra basis sets." echo "" -echo " bse get-basis --unc-spdf STO-3G gamess_us > sto-3g" -echo "" -echo "For help, run" -echo "" -echo " bse -h" echo "" printf "\e[m\n" diff --git a/docs/source/users_guide/qp_create_ezfio.rst b/docs/source/users_guide/qp_create_ezfio.rst index 266cc32a..3fe8bc07 100644 --- a/docs/source/users_guide/qp_create_ezfio.rst +++ b/docs/source/users_guide/qp_create_ezfio.rst @@ -34,9 +34,6 @@ Usage By default, the basis set is obtained from the local database of the. |qp| This option is mandatory . - If ```` is set to ``show``, the list of all available basis - sets is displayed. - .. option:: -c, --charge= @@ -83,8 +80,8 @@ following should be used:: qp_create_ezfio -b custom.basis molecule.xyz -Basis set files should be given in |GAMESS| format, where the full -names of the atoms are given, and the basis sets for each element are +Basis set files should be given in |GAMESS| format, without combined sp, spd, ... +contractions. The full names of the atoms are given, and the basis sets for each element are separated by a blank line. Here is an example :: HYDROGEN @@ -128,6 +125,12 @@ separated by a blank line. Here is an example :: 1 0.3430000 1.0000000 +Files can be extracted from the Basis Set Exchange database +https://www.basissetexchange.org , with the ``qp_basis`` tool. + + + + Using custom pseudo-potentials ------------------------------ From a812993d8c0f73e785009237bb8ff37fc511f074 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 5 Feb 2020 10:41:49 +0100 Subject: [PATCH 5/9] Fixed tests --- ocaml/Gto.ml | 7 +++++-- src/cis/20.cis.bats | 4 ++-- src/cisd/30.cisd.bats | 2 +- src/ezfio_files/00.create.bats | 2 +- src/fci/40.fci.bats | 18 ++++++++++-------- src/hartree_fock/10.hf.bats | 2 +- 6 files changed, 20 insertions(+), 15 deletions(-) diff --git a/ocaml/Gto.ml b/ocaml/Gto.ml index b197ad6d..465e5627 100644 --- a/ocaml/Gto.ml +++ b/ocaml/Gto.ml @@ -40,8 +40,11 @@ let read_one in_channel = try input_line in_channel with | End_of_file -> raise End_Of_Basis in - if ( (String_ext.strip buffer) = "$END" ) then - raise End_Of_Basis; + let () = + match String_ext.strip buffer with + | "" | "$END" -> raise End_Of_Basis + | _ -> () + in let sym_str = String.sub buffer 0 2 in let n_str = String.sub buffer 2 ((String.length buffer)-2) in let sym = Symmetry.of_string (String_ext.strip sym_str) in diff --git a/src/cis/20.cis.bats b/src/cis/20.cis.bats index bcbff701..130924d2 100644 --- a/src/cis/20.cis.bats +++ b/src/cis/20.cis.bats @@ -35,7 +35,7 @@ function run() { } @test "HCO" { # 1.33255s 1.32164s - run hco.ezfio -113.0940242141341 -113.0023623703527 -112.8947302999338 + run hco.ezfio -113.191875527032 -113.10055658881888 -112.99411710845908 } @test "H2O" { # 1.39318s 1.65722s @@ -64,7 +64,7 @@ function run() { @test "SO" { # 1.9667s 2.91234s [[ -n $TRAVIS ]] && skip - run so.ezfio -25.7502263243068 -25.5862810638724 -25.5829361589673 + run so.ezfio -25.7502102903664 -25.586265109319484 -25.582920204099572 } @test "OH" { # 2.201s 2.65573s diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats index d17b45a0..44365174 100644 --- a/src/cisd/30.cisd.bats +++ b/src/cisd/30.cisd.bats @@ -35,7 +35,7 @@ function run() { @test "HCO" { # 6.6077s 28.6801s qp set_file hco.ezfio - run -113.288687359997 -113.122945162967 + run -113.39088802205114 -113.22204293108558 } @test "H2O" { # 7.0651s 30.6642s diff --git a/src/ezfio_files/00.create.bats b/src/ezfio_files/00.create.bats index 3d0eac25..039d9092 100644 --- a/src/ezfio_files/00.create.bats +++ b/src/ezfio_files/00.create.bats @@ -74,7 +74,7 @@ function run { } @test "HCO" { - run hco.xyz 2 0 vdz_ahlrichs + run hco.xyz 2 0 6-31+g } @test "NH3" { diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 7e30878a..505638f8 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -59,7 +59,7 @@ function run_stoch() { @test "HCO" { # 12.2868s qp set_file hco.ezfio - run -113.297931671897 3.e-4 100000 + run -113.389298880564 3.e-4 100000 } @test "H2O2" { # 12.9214s @@ -71,7 +71,7 @@ function run_stoch() { @test "HBO" { # 13.3144s [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.212721540746 1.e-3 100000 + run -100.21375705105 1.e-3 100000 } @test "H2O" { # 11.3727s @@ -89,7 +89,7 @@ function run_stoch() { @test "SO" { # 13.4952s [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0060656855457 1.e-3 100000 + run -26.0137894714319 1.e-3 100000 } @test "H2S" { # 13.6745s @@ -107,7 +107,7 @@ function run_stoch() { @test "SiH2_3B1" { # 13.938ss [[ -n $TRAVIS ]] && skip qp set_file sih2_3b1.ezfio - run -290.017539006762 3.e-4 100000 + run -290.0175411299477 3.e-4 100000 } @test "H3COH" { # 14.7299s @@ -117,7 +117,9 @@ function run_stoch() { } @test "SiH3" { # 15.99s - [[ -n $TRAVIS ]] && skip + [[ -n $TRAVIS ]] && s + +kip qp set_file sih3.ezfio run -5.57241217753818 3.e-4 100000 } @@ -132,7 +134,7 @@ function run_stoch() { @test "ClF" { # 16.8864s [[ -n $TRAVIS ]] && skip qp set_file clf.ezfio - run -559.1702772994 3.e-4 100000 + run -559.1707464173 3.e-4 100000 } @test "SO2" { # 17.5645s @@ -153,7 +155,7 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.291711886659 3.e-4 100000 + run -109.28858440086 3.e-4 100000 } @test "N2H4" { # 18.5006s @@ -182,6 +184,6 @@ function run_stoch() { [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0803416322765 3.e-4 100000 + run -93.0771143355433 3.e-4 100000 } diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 8a9dde37..e785c444 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -30,7 +30,7 @@ function run() { } @test "HCO" { # 0.636700 1.55279s - run hco.ezfio -113.0862778269114 + run hco.ezfio -113.1841002944744 } @test "HBO" { # 0.805600 1.4543s From 8af3e708adb10aa568982222b008fb7e28bac901 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 5 Feb 2020 13:11:04 +0100 Subject: [PATCH 6/9] Fixing tests --- src/hartree_fock/10.hf.bats | 2 +- src/kohn_sham_rs/61.rsks.bats | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index e785c444..78f630ce 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -22,7 +22,7 @@ function run() { } @test "SiH2_3B1" { # 0.539000 1.51094s - run sih2_3b1.ezfio -289.9654718650881 + run sih2_3b1.ezfio -289.9654718453571 } @test "SO" { # 0.539000 5.70403s diff --git a/src/kohn_sham_rs/61.rsks.bats b/src/kohn_sham_rs/61.rsks.bats index c5e67350..90b82142 100644 --- a/src/kohn_sham_rs/61.rsks.bats +++ b/src/kohn_sham_rs/61.rsks.bats @@ -5,7 +5,7 @@ source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-8 + thresh=1.e-7 functional=$2 qp set_file $1 qp edit --check @@ -22,7 +22,7 @@ function run() { } @test "H3COH" { - run h3coh.ezfio sr_pbe -115.50238225208 + run h3coh.ezfio sr_pbe -115.502382305049 } @test "HCN" { @@ -34,7 +34,7 @@ function run() { } @test "SiH2_3B1" { - run sih2_3b1.ezfio sr_lda -289.4398733527755 + run sih2_3b1.ezfio sr_lda -289.439873304975 } From 5d6805f9265fbe0c09749ebf7268e306b02f0af3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 5 Feb 2020 14:27:28 +0100 Subject: [PATCH 7/9] Fixing tests --- src/hartree_fock/10.hf.bats | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 78f630ce..a45d5daf 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -5,7 +5,7 @@ source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-8 + thresh=1.e-7 test_exe scf || skip qp set_file $1 qp edit --check @@ -18,7 +18,7 @@ function run() { @test "B-B" { # 3s - run b2_stretched.ezfio -48.9950585752809 + run b2_stretched.ezfio -48.9950585434279 } @test "SiH2_3B1" { # 0.539000 1.51094s From 47eef124ef9fac52fe925b70b448e81ed721b021 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 5 Feb 2020 16:49:59 +0100 Subject: [PATCH 8/9] Fixed test file --- src/fci/40.fci.bats | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 505638f8..28faa758 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -117,9 +117,7 @@ function run_stoch() { } @test "SiH3" { # 15.99s - [[ -n $TRAVIS ]] && s - -kip + [[ -n $TRAVIS ]] && skip qp set_file sih3.ezfio run -5.57241217753818 3.e-4 100000 } From 82e68255b2c496f807152d8c83f83cae433678cb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Feb 2020 13:08:05 -0600 Subject: [PATCH 9/9] Removed qmcpack specific function --- src/determinants/determinants.irp.f | 19 ------------------- 1 file changed, 19 deletions(-) diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index f1aab1dc..71ee3d89 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -489,25 +489,6 @@ subroutine save_wavefunction endif end -subroutine save_wavefunction_qmcpack - implicit none - use bitmasks - BEGIN_DOC - ! Save the wave function into the |EZFIO| file - END_DOC - - ! Trick to avoid re-reading the wave function every time N_det changes - ! This Trick destroys determinants when saving for qmcpack - !read_wf = .False. - - if (N_det < N_states) then - return - endif - if (mpi_master) then - call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) - endif -end - subroutine save_wavefunction_unsorted implicit none