diff --git a/QA/tests/at2-sodft/LIB_SOECPS/AVTZ-2c b/QA/tests/at2-sodft/LIB_SOECPS/AVTZ-2c new file mode 100644 index 0000000000..25d81fb848 --- /dev/null +++ b/QA/tests/at2-sodft/LIB_SOECPS/AVTZ-2c @@ -0,0 +1,160 @@ +basis "At_AVTZ-2c" Spherical #"aug-cc-pVTZ-PP" modifiee DolgStoll JChemPhys03 + 2c patch in PCCP2006 Klopper-Weigend +At S +2405.3100000 0.0001700 -0.0000820 0.0000000 0.0000000 0.0000000 +365.5650000 0.0008190 -0.0004930 0.0000000 0.0000000 0.0000000 +41.9062000 0.0224870 -0.0054020 0.0000000 0.0000000 0.0000000 +26.2026000 -0.1576560 0.0531700 0.0000000 0.0000000 0.0000000 +16.3915000 0.4528990 -0.1887440 0.0000000 0.0000000 0.0000000 +7.0834100 -0.9917430 0.4997270 0.0000000 0.0000000 0.0000000 +2.0331300 0.9225040 -0.7071970 0.0000000 0.0000000 0.0000000 +1.0700700 0.5052420 -0.4337520 0.0000000 0.0000000 0.0000000 +0.3760710 0.0285560 0.6125730 1.0000000 0.0000000 0.0000000 +0.1794470 -0.0061480 0.6113530 0.0000000 1.0000000 0.0000000 +0.0818330 0.0013480 0.1365100 0.0000000 0.0000000 0.0000000 +0.0966000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +At S +0.0384000 1.0000000 +At P +20.2970000 -0.0118100 0.0010180 0.0000000 0.0000000 +12.7312000 0.1669480 -0.0512500 0.0000000 0.0000000 +8.0003400 -0.4251720 0.1534750 0.0000000 0.0000000 +2.4479600 0.5371220 -0.2616100 0.0000000 0.0000000 +1.3108200 0.5267320 -0.2555450 0.0000000 0.0000000 +0.6458650 0.1326450 0.0133140 0.0000000 0.0000000 +0.3337580 0.0045660 0.4434770 0.0000000 0.0000000 +0.1461660 0.0028370 0.5252820 0.0000000 0.0000000 +0.0608710 -0.0000470 0.1879620 0.0000000 0.0000000 +0.5686000 0.0000000 0.0000000 1.0000000 0.0000000 +0.0929000 0.0000000 0.0000000 0.0000000 1.0000000 +At P + 32.000000000 -0.50000000000E-03 + 16.000000000 -1.0000000000 +At P + 8.0000000000 -1.0125000000 + 4.0000000000 0.74500000000 +At P + 2.0000000000 1.0000000000 +At P +0.0368000 1.0000000 +At D +70.9454000 0.0006200 0.0000000 0.0000000 +16.2560000 0.0096710 0.0000000 0.0000000 +7.3603200 -0.0734590 0.0000000 0.0000000 +2.9233600 0.2525880 0.0000000 0.0000000 +1.5991200 0.4379470 0.0000000 0.0000000 +0.8340870 0.3400530 0.0000000 0.0000000 +0.4081410 0.1230670 1.0000000 0.0000000 +0.1683000 0.0128990 0.0000000 1.0000000 +At D + 3.0000000000 1.0000000000 +At D +0.0686000 1.0000000 +At F +0.3719000 1.0000000 +At F +0.1703000 1.0000000 +END +basis "I_AVTZ-2c" Spherical #"aug-cc-pVTZ-PP" modifiee PetersonStoll JPhysChemA06 + 2c patch in PCCP2006 Klopper-Weigend +I S + 5.546500E+03 1.560000E-04 -7.300000E-05 0.000000E+00 0.000000E+00 0.000000E+00 + 8.382140E+02 9.860000E-04 -5.080000E-04 0.000000E+00 0.000000E+00 0.000000E+00 + 1.821870E+02 2.792000E-03 -1.158000E-03 0.000000E+00 0.000000E+00 0.000000E+00 + 3.121230E+01 -4.325100E-02 1.219300E-02 0.000000E+00 0.000000E+00 0.000000E+00 + 1.953140E+01 2.341340E-01 -8.785400E-02 0.000000E+00 0.000000E+00 0.000000E+00 + 8.240990E+00 -7.509430E-01 3.382000E-01 0.000000E+00 0.000000E+00 0.000000E+00 + 2.194550E+00 8.829680E-01 -5.765500E-01 0.000000E+00 0.000000E+00 0.000000E+00 + 1.109110E+00 4.620610E-01 -4.092980E-01 0.000000E+00 0.000000E+00 0.000000E+00 + 3.746410E-01 2.228600E-02 5.674590E-01 1.000000E+00 0.000000E+00 0.000000E+00 + 1.770800E-01 -4.353000E-03 6.124890E-01 0.000000E+00 1.000000E+00 0.000000E+00 + 8.106100E-02 1.102000E-03 1.432310E-01 0.000000E+00 0.000000E+00 0.000000E+00 + 1.001000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 +I S + 4.120000E-02 1.0000000 +I P + 1.889880E+02 5.850000E-04 -2.560000E-04 0.000000E+00 0.000000E+00 + 2.128680E+01 3.692300E-02 -1.168200E-02 0.000000E+00 0.000000E+00 + 1.003960E+01 -2.353240E-01 8.319200E-02 0.000000E+00 0.000000E+00 + 3.451800E+00 3.414830E-01 -1.569700E-01 0.000000E+00 0.000000E+00 + 1.974560E+00 5.347880E-01 -2.245180E-01 0.000000E+00 0.000000E+00 + 1.024200E+00 2.651410E-01 -1.144510E-01 0.000000E+00 0.000000E+00 + 4.494370E-01 2.578700E-02 3.753560E-01 0.000000E+00 0.000000E+00 + 1.866480E-01 5.220000E-04 5.751360E-01 0.000000E+00 0.000000E+00 + 7.348100E-02 6.060000E-04 2.459170E-01 0.000000E+00 0.000000E+00 + 5.981000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 + 9.618000E-02 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 +I P + 3.590000E-02 1.0000000 +I P + 12.000000000 -0.30000000000 + 6.0000000000 1.0000000000 +I D + 1.326620E+02 5.720000E-04 0.000000E+00 0.000000E+00 + 3.760540E+01 4.402000E-03 0.000000E+00 0.000000E+00 + 1.038910E+01 -4.092200E-02 0.000000E+00 0.000000E+00 + 6.490170E+00 9.966100E-02 0.000000E+00 0.000000E+00 + 3.454510E+00 3.226630E-01 0.000000E+00 0.000000E+00 + 1.844130E+00 4.003430E-01 0.000000E+00 0.000000E+00 + 9.624780E-01 2.683060E-01 0.000000E+00 0.000000E+00 + 4.728530E-01 8.484700E-02 1.000000E+00 0.000000E+00 + 1.932000E-01 7.632000E-03 0.000000E+00 1.000000E+00 +I D + 7.820000E-02 1.0000000 +I D + 2.0000000000 1.0000000000 +I F + 4.064000E-01 1.000000E+00 +I F + 1.848000E-01 1.0000000 +END +basis "Te_AVTZ-2c" Spherical #"aug-cc-pVTZ-PP" modifiee DolgStoll JChemPhys03 + 2c patch in PCCP2006 Klopper-Weigend +Te S + 5324.9800000 0.0002030 -0.0000930 0.0000000 0.0000000 0.0000000 + 803.6740000 0.0013120 -0.0006440 0.0000000 0.0000000 0.0000000 + 175.1460000 0.0038220 -0.0016200 0.0000000 0.0000000 0.0000000 + 29.6182000 -0.0452470 0.0122950 0.0000000 0.0000000 0.0000000 + 18.5344000 0.2468860 -0.0883860 0.0000000 0.0000000 0.0000000 + 7.9615000 -0.7501600 0.3181100 0.0000000 0.0000000 0.0000000 + 2.0653900 0.8794950 -0.5307770 0.0000000 0.0000000 0.0000000 + 1.0245700 0.4581140 -0.3968780 0.0000000 0.0000000 0.0000000 + 0.3338430 0.0207910 0.5308950 1.0000000 0.0000000 0.0000000 + 0.1578110 -0.0044620 0.6142930 0.0000000 1.0000000 0.0000000 + 0.0720190 0.0010900 0.1561030 0.0000000 0.0000000 0.0000000 + 0.0884000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Te S + 0.0354000 1.0000000 +Te P + 193.7750000 0.0004000 -0.0001670 0.0000000 0.0000000 + 17.5508000 0.0686080 -0.0200760 0.0000000 0.0000000 + 10.1951000 -0.2665700 0.0844810 0.0000000 0.0000000 + 2.9737700 0.4735330 -0.1888350 0.0000000 0.0000000 + 1.5564700 0.5102310 -0.2053640 0.0000000 0.0000000 + 0.7875460 0.1675130 -0.0507390 0.0000000 0.0000000 + 0.3684730 0.0117410 0.3853020 0.0000000 0.0000000 + 0.1542730 0.0011710 0.5591880 0.0000000 0.0000000 + 0.0619050 0.0000750 0.2313120 0.0000000 0.0000000 + 0.5043000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0815000 0.0000000 0.0000000 0.0000000 1.0000000 +Te P + 0.0306000 1.0000000 +Te p + 12.000000000 -0.30000000000 + 6.0000000000 1.0000000000 +Te D + 142.6170000 0.0004610 0.0000000 0.0000000 + 41.0605000 0.0035350 0.0000000 0.0000000 + 13.0622000 -0.0118350 0.0000000 0.0000000 + 5.7251500 0.1059670 0.0000000 0.0000000 + 3.1338100 0.3189520 0.0000000 0.0000000 + 1.6568200 0.3923070 0.0000000 0.0000000 + 0.8515750 0.2640890 0.0000000 0.0000000 + 0.4121280 0.0843430 1.0000000 0.0000000 + 0.1651000 0.0072480 0.0000000 1.0000000 +Te D + 0.0643000 1.0000000 +Te d + 2.0000000000 1.0000000000 +Te F + 0.3494000 1.0000000 +Te F + 0.1413000 1.0000000 +END diff --git a/QA/tests/at2-sodft/LIB_SOECPS/ECP60MDF b/QA/tests/at2-sodft/LIB_SOECPS/ECP60MDF new file mode 100644 index 0000000000..b4121d31d8 --- /dev/null +++ b/QA/tests/at2-sodft/LIB_SOECPS/ECP60MDF @@ -0,0 +1,122 @@ +ecp "Po_ECP60MDF" # Po AREP ECP60MDF : DolgStoll JChemPhys03 + Po nelec 60 # 60 core electrons replaced by ECP ie 24 valence electrons + Po s # s shell + 2 13.277227 283.244706 + 2 8.399518 62.396461 + Po p # p shell + 2 10.665682 71.991716 + 2 9.283753 143.971871 + 2 6.872749 4.949615 + 2 6.326150 9.740499 + Po d # d shell + 2 8.214866 36.378383 + 2 8.008696 54.562715 + 2 5.055227 9.889499 + 2 4.782553 14.693877 + Po f # f shell + 2 5.013270 17.428295 + 2 4.984640 23.380353 + 2 1.326760 0.163392 + 2 1.528758 0.324566 + Po g # g shell + 2 6.771526 -11.563294 + 2 6.777925 -14.509788 +end +ecp "At_ECP60MDF" # At AREP ECP60MDF : DolgStoll JChemPhys03 + At nelec 60 # 60 core electrons replaced by ECP ie 25 valence electrons + At s # s shell + 2 30.200832 49.957158 + 2 13.612306 283.210371 + 2 8.529340 62.281052 + At p # p shell + 2 10.854065 71.982371 + 2 9.468229 143.903532 + 2 7.031114 4.871759 + 2 6.143858 8.983059 + At d # d shell + 2 8.313515 36.363237 + 2 7.998965 54.548970 + 2 5.179966 9.776285 + 2 4.942226 14.264755 + At f # f shell + 2 5.812163 19.870198 + 2 5.753715 26.416452 + 2 2.513472 0.994970 + 2 2.536261 1.490701 + At g # g shell + 2 9.895778 -22.223203 + 2 9.737334 -26.715476 + 2 3.013331 -0.373044 + 2 3.097763 -0.485946 +end +ecp "Rn_ECP60MDF" # Rn AREP ECP60MDF : DolgStoll JChemPhys03 +Rn nelec 60 +Rn ul +2 1.0000000 0.0000000 +Rn S +2 30.1512420 49.9655510 +2 14.5212410 283.0700000 +2 8.0520380 62.0028700 +Rn P +2 11.0099420 71.9691190 +2 9.6176250 143.8605590 +2 7.3360080 4.7147610 +2 6.4062530 9.0130650 +Rn D +2 8.3692200 36.3683650 +2 8.1169750 54.5517610 +2 5.3536560 9.6344870 +2 5.0972120 14.3879020 +Rn F +2 6.3485710 21.7972900 +2 6.2959490 28.9468050 +2 2.8821180 1.4473650 +2 2.9080480 2.1779640 +Rn G +2 11.0152050 -25.2280950 +2 10.9098530 -30.5661210 +2 3.4827610 -0.5748000 +2 3.6004180 -0.7795380 +END +ecp "U_ECP60MDF" #M. Dolg, X. Cao, J. Phys. Chem. A 113, 12573 (2009). +U nelec 60 # 60 core electrons replaced by ECP ie 32 valence electrons +U s # s shell +2 16.91870874 529.53526911 +2 3.40970576 4.27018845 +2 0.79302733 0.09998874 +2 0.19378381 0.00626781 +U p # p shell +2 13.16953414 100.93359134 +2 10.60784728 175.95423897 +2 2.69049397 -0.00210787 +2 2.08929800 -0.19041648 +2 0.54050990 0.00494627 +2 0.40482776 -0.01652483 +2 0.11250285 0.00082033 +2 0.09508873 -0.00100028 +U d # d shell +2 9.06784123 62.85927902 +2 8.53362678 90.20882494 +2 1.63646790 -0.08282418 +2 1.54425719 -0.15307917 +2 0.47961552 -0.00008720 +2 0.41164502 0.00484078 +2 0.13990510 -0.00006136 +2 0.17494682 -0.00240839 +U f # f shell +2 5.14746012 15.68628229 +2 5.29241394 22.32105345 +2 1.05726701 -0.20689333 +2 0.98063114 -0.08434451 +2 0.48259555 0.06084446 +2 0.55434882 0.00231264 +2 0.23674544 -0.00204069 +2 0.21559852 0.00348388 +U g # g shell +2 18.83643086 -44.41029420 +2 18.74850924 -53.65339478 +2 6.49279545 -2.55219343 +2 6.57472519 -3.34380088 +2 2.58151924 0.04527524 +2 2.58690949 0.05637947 +end diff --git a/QA/tests/at2-sodft/LIB_SOECPS/SO_ECP60MDF b/QA/tests/at2-sodft/LIB_SOECPS/SO_ECP60MDF new file mode 100644 index 0000000000..443bb66daf --- /dev/null +++ b/QA/tests/at2-sodft/LIB_SOECPS/SO_ECP60MDF @@ -0,0 +1,93 @@ +so "Po_SO_ECP60MDF" # Po SO-ECP ECP60MDF : DolgStoll JChemPhys03 + Po p # p shell + 2 10.665682 -143.983431 + 2 9.283753 143.971871 + 2 6.872749 -9.899231 + 2 6.326150 9.740499 + Po d # d shell + 2 8.214866 -36.378383 + 2 8.008696 36.375143 + 2 5.055227 -9.889499 + 2 4.782553 9.795918 + Po f # f shell + 2 5.013270 -11.618863 + 2 4.984640 11.690177 + 2 1.326760 -0.108928 + 2 1.528758 0.162283 + Po g # g shell + 2 6.771526 5.781647 + 2 6.777925 -5.803915 +end +so "At_SO_ECP60MDF" # At SO-ECP ECP60MDF : DolgStoll JChemPhys03 + At p # p shell + 2 10.854065 -143.964741 + 2 9.468229 143.903532 + 2 7.031114 -9.743517 + 2 6.143858 8.983059 + At d # d shell + 2 8.313515 -36.363237 + 2 7.998965 36.365980 + 2 5.179966 -9.776285 + 2 4.942226 9.509836 + At f # f shell + 2 5.812163 -13.246798 + 2 5.753715 13.208226 + 2 2.513472 -0.663314 + 2 2.536261 0.745351 + At g # g shell + 2 9.895778 11.111601 + 2 9.737334 -10.686190 + 2 3.013331 0.186522 + 2 3.097763 -0.194378 +end +so "Rn_SO_ECP60MDF" # Rn AREP ECP60MDF : DolgStoll JChemPhys03 +Rn p +2 11.009942 -143.938238 +2 9.617625 143.860559 +2 7.336008 -9.429523 +2 6.406253 9.013065 +Rn d +2 8.369220 -36.368365 +2 8.116975 36.367841 +2 5.353656 -9.634487 +2 5.097212 9.591935 +Rn f +2 6.348571 -14.531526 +2 6.295949 14.473402 +2 2.882118 -0.964910 +2 2.908048 1.088982 +Rn g +2 11.015205 12.614048 +2 10.909853 -12.226448 +2 3.482761 0.287400 +2 3.600418 -0.311815 +end +so "U_SO_ECP60MDF" #M. Dolg, X. Cao, J. Phys. Chem. A 113, 12573 (2009). +U p # p shell +2 13.16953414 -201.86718267 +2 10.60784728 175.95423897 +2 2.69049397 0.00421574 +2 2.08929800 -0.19041648 +2 0.54050990 -0.00989253 +2 0.40482776 -0.01652483 +2 0.11250285 -0.00164066 +2 0.09508873 -0.00100028 +U d # d shell +2 9.06784123 -62.85927902 +2 8.53362678 60.13921663 +2 1.63646790 0.08282418 +2 1.54425719 -0.10205278 +2 0.47961552 0.00008720 +2 0.41164502 0.00322718 +2 0.13990510 0.00006136 +2 0.17494682 -0.00160559 +U f # f shell +2 5.14746012 -10.45752153 +2 5.29241394 11.16052672 +2 1.05726701 0.13792889 +2 0.98063114 -0.04217226 +2 0.48259555 -0.04056298 +2 0.55434882 0.00115632 +2 0.23674544 0.00136046 +2 0.21559852 0.00174194 +end diff --git a/QA/tests/at2-sodft/LIB_SOECPS/SO_ECPMDF-6 b/QA/tests/at2-sodft/LIB_SOECPS/SO_ECPMDF-6 new file mode 100644 index 0000000000..888ae51187 --- /dev/null +++ b/QA/tests/at2-sodft/LIB_SOECPS/SO_ECPMDF-6 @@ -0,0 +1,129 @@ +so "Po_SO ECP60MDF" # Po SO-ECP ECP60MDF : DolgStoll JChemPhys03 + Po p # p shell + 2 10.665682 -143.983431 + 2 9.283753 143.971871 + 2 6.872749 -9.899231 + 2 6.326150 9.740499 + Po d # d shell + 2 8.214866 -36.378383 + 2 8.008696 36.375143 + 2 5.055227 -9.889499 + 2 4.782553 9.795918 + Po f # f shell + 2 5.013270 -11.618863 + 2 4.984640 11.690177 + 2 1.326760 -0.108928 + 2 1.528758 0.162283 + Po g # g shell + 2 6.771526 5.781647 + 2 6.777925 -5.803915 +end +so "At_SO ECP60MDF" # At SO-ECP ECP60MDF : DolgStoll JChemPhys03 + At p # p shell + 2 10.854065 -143.964741 + 2 9.468229 143.903532 + 2 7.031114 -9.743517 + 2 6.143858 8.983059 + At d # d shell + 2 8.313515 -36.363237 + 2 7.998965 36.365980 + 2 5.179966 -9.776285 + 2 4.942226 9.509836 + At f # f shell + 2 5.812163 -13.246798 + 2 5.753715 13.208226 + 2 2.513472 -0.663314 + 2 2.536261 0.745351 + At g # g shell + 2 9.895778 11.111601 + 2 9.737334 -10.686190 + 2 3.013331 0.186522 + 2 3.097763 -0.194378 +end +so "Rn_SO ECP60MDF" # Rn AREP ECP60MDF : DolgStoll JChemPhys03 +Rn p +2 11.009942 -143.938238 +2 9.617625 143.860559 +2 7.336008 -9.429523 +2 6.406253 9.013065 +Rn d +2 8.369220 -36.368365 +2 8.116975 36.367841 +2 5.353656 -9.634487 +2 5.097212 9.591935 +Rn f +2 6.348571 -14.531526 +2 6.295949 14.473402 +2 2.882118 -0.964910 +2 2.908048 1.088982 +Rn g +2 11.015205 12.614048 +2 10.909853 -12.226448 +2 3.482761 0.287400 +2 3.600418 -0.311815 +end +so "U_SO ECP60MDF" #M. Dolg, X. Cao, J. Phys. Chem. A 113, 12573 (2009). +U p # p shell +2 13.16953414 -201.86718267 +2 10.60784728 175.95423897 +2 2.69049397 0.00421574 +2 2.08929800 -0.19041648 +2 0.54050990 -0.00989253 +2 0.40482776 -0.01652483 +2 0.11250285 -0.00164066 +2 0.09508873 -0.00100028 +U d # d shell +2 9.06784123 -62.85927902 +2 8.53362678 60.13921663 +2 1.63646790 0.08282418 +2 1.54425719 -0.10205278 +2 0.47961552 0.00008720 +2 0.41164502 0.00322718 +2 0.13990510 0.00006136 +2 0.17494682 -0.00160559 +U f # f shell +2 5.14746012 -10.45752153 +2 5.29241394 11.16052672 +2 1.05726701 0.13792889 +2 0.98063114 -0.04217226 +2 0.48259555 -0.04056298 +2 0.55434882 0.00115632 +2 0.23674544 0.00136046 +2 0.21559852 0.00174194 +end +so "I_SO ECP28MDF" # I SO-REP ECP28MDF : PetersonStoll JPhysChemA 2006 110 13877 + I p # p shell P-G + 2 15.720141 -134.832478 + 2 15.208222 134.807696 + 2 8.294186 -29.133096 + 2 7.753949 28.968422 + I d # d shell D-G + 2 13.817751 -35.538756 + 2 13.587805 35.559839 + 2 6.947630 -9.716466 + 2 6.960099 9.985000 + I f # f shell F-G + 2 18.522950 13.451079 + 2 18.251035 -13.044039 + 2 7.557901 0.146956 + 2 7.597404 -0.110823 +end +so "Br_SO ECP10MDF" # Br SO-REP ECP10MDF :PetersonStoll J CHEM PHYS 11113 2003 + Br p # p shell P-G + 2 46.773471 -198.224488 + 2 46.184120 198.253046 + 2 21.713858 -56.523480 + 2 20.941792 56.623366 + Br d # d shell D-G + 2 50.698839 18.605853 + 2 50.644764 -18.615520 + 2 15.447509 0.379693 + 2 15.500259 -0.520389 + 2 2.800391 -0.035968 + 2 1.077480 0.062931 + Br f # f shell F-G + 2 14.465606 0.727513 + 2 21.234065 -1.443846 +end + + diff --git a/QA/tests/at2-sodft/at2-sodft.nw b/QA/tests/at2-sodft/at2-sodft.nw new file mode 100644 index 0000000000..7a24ec26a9 --- /dev/null +++ b/QA/tests/at2-sodft/at2-sodft.nw @@ -0,0 +1,43 @@ +echo + +start at2-sodft + +TITLE "At2 so-pbe0/AVTZ-PP-2c" + +MEMORY total 1000 Mb + +CHARGE 0 + +GEOMETRY "At2" units angstrom + At 0.00000000 0.00000000 1.53368936 + At 0.00000000 0.00000000 -1.53368936 +END + +BASIS "AVTZ-2c" Spherical print +At library "AVTZ-2c" file ./LIB_SOECPS/AVTZ-2c +END + +ECP "ECPMDF" print +At library "ECP60MDF" file ./LIB_SOECPS/ECP60MDF +END + +SO "SO_ECPMDF" print +At library "SO ECP60MDF" file ./LIB_SOECPS/SO_ECPMDF-6 +END + +SET "ao basis" "AVTZ-2c" + +SET "ecp basis" "ECPMDF" + +SET "so potential" "SO_ECPMDF" + +SET geometry At2 + +DFT + mult 1 + convergence density 1e-8 energy 1e-6 + xc pbe0 + grid xfine + iterations 1000 +END +TASK sodft energy diff --git a/QA/tests/at2-sodft/at2-sodft.out b/QA/tests/at2-sodft/at2-sodft.out new file mode 100644 index 0000000000..b8aa14ad73 --- /dev/null +++ b/QA/tests/at2-sodft/at2-sodft.out @@ -0,0 +1,2155 @@ + argument 1 = at2-sodft.nw + + + +============================== echo of input deck ============================== +echo + +start at2-sodft + +TITLE "At2 so-pbe0/AVTZ-PP-2c" + +MEMORY total 1000 Mb + +CHARGE 0 + +GEOMETRY "At2" units angstrom + At 0.00000000 0.00000000 1.53368936 + At 0.00000000 0.00000000 -1.53368936 +END + +BASIS "AVTZ-2c" Spherical print +At library "AVTZ-2c" file ./LIB_SOECPS/AVTZ-2c +END + +ECP "ECPMDF" print +At library "ECP60MDF" file ./LIB_SOECPS/ECP60MDF +END + +SO "SO_ECPMDF" print +At library "SO ECP60MDF" file ./LIB_SOECPS/SO_ECPMDF-6 +END + +SET "ao basis" "AVTZ-2c" + +SET "ecp basis" "ECPMDF" + +SET "so potential" "SO_ECPMDF" + +SET geometry At2 + +DFT + mult 1 + convergence density 1e-8 energy 1e-6 + xc pbe0 + grid xfine + iterations 1000 +END +TASK sodft energy +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Wed Apr 23 17:50:07 2014 + + compiled = Wed_Apr_23_12:18:42_2014 + source = /home/niri/nwchem/nwchem-tddft-grad-merge + nwchem branch = Development + nwchem revision = 25498 + ga revision = 10472 + input = at2-sodft.nw + prefix = at2-sodft. + data base = ./at2-sodft.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 32767998 doubles = 250.0 Mbytes + stack = 32767995 doubles = 250.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 131071993 doubles = 1000.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + At2 so-pbe0/AVTZ-PP-2c + ---------------------- + + Scaling coordinates for geometry "At2" by 1.889725989 + (inverse scale = 0.529177249) + + ORDER OF PRIMARY AXIS IS BEING SET TO 4 + D4H symmetry detected + + ------ + auto-z + ------ + + + Geometry "At2" -> "" + -------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 At 85.0000 0.00000000 0.00000000 1.53368936 + 2 At 85.0000 0.00000000 0.00000000 -1.53368936 + + Atomic Mass + ----------- + + At 210.987500 + + + Effective nuclear repulsion energy (a.u.) 1246.4406821023 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 3.06738 + + + XYZ format geometry + ------------------- + 2 + At2 + At 0.00000000 0.00000000 1.53368936 + At 0.00000000 0.00000000 -1.53368936 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 At | 1 At | 5.79651 | 3.06738 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 3: 2405.3100000 0.0001700 -0.0000820 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 3: 2405.3100000 0.0001700 -0.0000820 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 3: 2405.3100000 0.0001700 -0.0000820 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 4: 365.5650000 0.0008190 -0.0004930 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 4: 365.5650000 0.0008190 -0.0004930 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 4: 365.5650000 0.0008190 -0.0004930 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 5: 41.9062000 0.0224870 -0.0054020 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 5: 41.9062000 0.0224870 -0.0054020 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 5: 41.9062000 0.0224870 -0.0054020 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 6: 26.2026000 -0.1576560 0.0531700 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 6: 26.2026000 -0.1576560 0.0531700 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 6: 26.2026000 -0.1576560 0.0531700 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 7: 16.3915000 0.4528990 -0.1887440 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 7: 16.3915000 0.4528990 -0.1887440 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 7: 16.3915000 0.4528990 -0.1887440 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 8: 7.0834100 -0.9917430 0.4997270 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 8: 7.0834100 -0.9917430 0.4997270 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 8: 7.0834100 -0.9917430 0.4997270 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 9: 2.0331300 0.9225040 -0.7071970 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 9: 2.0331300 0.9225040 -0.7071970 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 9: 2.0331300 0.9225040 -0.7071970 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 10: 1.0700700 0.5052420 -0.4337520 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 10: 1.0700700 0.5052420 -0.4337520 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 10: 1.0700700 0.5052420 -0.4337520 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 11: 0.3760710 0.0285560 0.6125730 1.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 11: 0.3760710 0.0285560 0.6125730 1.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 12: 0.1794470 -0.0061480 0.6113530 0.0000000 1.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 12: 0.1794470 -0.0061480 0.6113530 0.0000000 1.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 13: 0.0818330 0.0013480 0.1365100 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 13: 0.0818330 0.0013480 0.1365100 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 13: 0.0818330 0.0013480 0.1365100 0.0000000 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 14: 0.0966000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 14: 0.0966000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 14: 0.0966000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 0 standard basis set name: "AVTZ-2c" + input line that generated warning: + 14: 0.0966000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 18: 20.2970000 -0.0118100 0.0010180 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 18: 20.2970000 -0.0118100 0.0010180 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 19: 12.7312000 0.1669480 -0.0512500 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 19: 12.7312000 0.1669480 -0.0512500 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 20: 8.0003400 -0.4251720 0.1534750 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 20: 8.0003400 -0.4251720 0.1534750 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 21: 2.4479600 0.5371220 -0.2616100 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 21: 2.4479600 0.5371220 -0.2616100 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 22: 1.3108200 0.5267320 -0.2555450 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 22: 1.3108200 0.5267320 -0.2555450 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 23: 0.6458650 0.1326450 0.0133140 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 23: 0.6458650 0.1326450 0.0133140 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 24: 0.3337580 0.0045660 0.4434770 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 24: 0.3337580 0.0045660 0.4434770 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 25: 0.1461660 0.0028370 0.5252820 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 25: 0.1461660 0.0028370 0.5252820 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 26: 0.0608710 -0.0000470 0.1879620 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 26: 0.0608710 -0.0000470 0.1879620 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 27: 0.5686000 0.0000000 0.0000000 1.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 27: 0.5686000 0.0000000 0.0000000 1.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 27: 0.5686000 0.0000000 0.0000000 1.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 28: 0.0929000 0.0000000 0.0000000 0.0000000 1.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 28: 0.0929000 0.0000000 0.0000000 0.0000000 1.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 1 standard basis set name: "AVTZ-2c" + input line that generated warning: + 28: 0.0929000 0.0000000 0.0000000 0.0000000 1.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 40: 70.9454000 0.0006200 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 40: 70.9454000 0.0006200 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 41: 16.2560000 0.0096710 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 41: 16.2560000 0.0096710 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 42: 7.3603200 -0.0734590 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 42: 7.3603200 -0.0734590 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 43: 2.9233600 0.2525880 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 43: 2.9233600 0.2525880 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 44: 1.5991200 0.4379470 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 44: 1.5991200 0.4379470 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 45: 0.8340870 0.3400530 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 45: 0.8340870 0.3400530 0.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 46: 0.4081410 0.1230670 1.0000000 0.0000000 + + + **** WARNING Zero Coefficient **** on atom " At" + angular momentum value: 2 standard basis set name: "AVTZ-2c" + input line that generated warning: + 47: 0.1683000 0.0128990 0.0000000 1.0000000 + + Basis "AVTZ-2c" -> "" (spherical) + ----- + At (Astatine) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.40531000E+03 0.000170 + 1 S 3.65565000E+02 0.000819 + 1 S 4.19062000E+01 0.022487 + 1 S 2.62026000E+01 -0.157656 + 1 S 1.63915000E+01 0.452899 + 1 S 7.08341000E+00 -0.991743 + 1 S 2.03313000E+00 0.922504 + 1 S 1.07007000E+00 0.505242 + 1 S 3.76071000E-01 0.028556 + 1 S 1.79447000E-01 -0.006148 + 1 S 8.18330000E-02 0.001348 + + 2 S 2.40531000E+03 -0.000082 + 2 S 3.65565000E+02 -0.000493 + 2 S 4.19062000E+01 -0.005402 + 2 S 2.62026000E+01 0.053170 + 2 S 1.63915000E+01 -0.188744 + 2 S 7.08341000E+00 0.499727 + 2 S 2.03313000E+00 -0.707197 + 2 S 1.07007000E+00 -0.433752 + 2 S 3.76071000E-01 0.612573 + 2 S 1.79447000E-01 0.611353 + 2 S 8.18330000E-02 0.136510 + + 3 S 3.76071000E-01 1.000000 + + 4 S 1.79447000E-01 1.000000 + + 5 S 9.66000000E-02 1.000000 + + 6 S 3.84000000E-02 1.000000 + + 7 P 2.02970000E+01 -0.011810 + 7 P 1.27312000E+01 0.166948 + 7 P 8.00034000E+00 -0.425172 + 7 P 2.44796000E+00 0.537122 + 7 P 1.31082000E+00 0.526732 + 7 P 6.45865000E-01 0.132645 + 7 P 3.33758000E-01 0.004566 + 7 P 1.46166000E-01 0.002837 + 7 P 6.08710000E-02 -0.000047 + + 8 P 2.02970000E+01 0.001018 + 8 P 1.27312000E+01 -0.051250 + 8 P 8.00034000E+00 0.153475 + 8 P 2.44796000E+00 -0.261610 + 8 P 1.31082000E+00 -0.255545 + 8 P 6.45865000E-01 0.013314 + 8 P 3.33758000E-01 0.443477 + 8 P 1.46166000E-01 0.525282 + 8 P 6.08710000E-02 0.187962 + + 9 P 5.68600000E-01 1.000000 + + 10 P 9.29000000E-02 1.000000 + + 11 P 3.20000000E+01 -0.000500 + 11 P 1.60000000E+01 -1.000000 + + 12 P 8.00000000E+00 -1.012500 + 12 P 4.00000000E+00 0.745000 + + 13 P 2.00000000E+00 1.000000 + + 14 P 3.68000000E-02 1.000000 + + 15 D 7.09454000E+01 0.000620 + 15 D 1.62560000E+01 0.009671 + 15 D 7.36032000E+00 -0.073459 + 15 D 2.92336000E+00 0.252588 + 15 D 1.59912000E+00 0.437947 + 15 D 8.34087000E-01 0.340053 + 15 D 4.08141000E-01 0.123067 + 15 D 1.68300000E-01 0.012899 + + 16 D 4.08141000E-01 1.000000 + + 17 D 1.68300000E-01 1.000000 + + 18 D 3.00000000E+00 1.000000 + + 19 D 6.86000000E-02 1.000000 + + 20 F 3.71900000E-01 1.000000 + + 21 F 1.70300000E-01 1.000000 + + + + Summary of "AVTZ-2c" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + At AVTZ-2c 21 69 6s8p5d2f + + + library name resolved from: environment + library file name is: + + ECP "ECPMDF" -> "" (cartesian) + ----- + At (Astatine) Replaces 60 electrons + -------------------------------------- + R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s 2.00 30.200832 49.957158 + 1 U-s 2.00 13.612306 283.210371 + 1 U-s 2.00 8.529340 62.281052 + + 2 U-p 2.00 10.854065 71.982371 + 2 U-p 2.00 9.468229 143.903532 + 2 U-p 2.00 7.031114 4.871759 + 2 U-p 2.00 6.143858 8.983059 + + 3 U-d 2.00 8.313515 36.363237 + 3 U-d 2.00 7.998965 54.548970 + 3 U-d 2.00 5.179966 9.776285 + 3 U-d 2.00 4.942226 14.264755 + + 4 U-f 2.00 5.812163 19.870198 + 4 U-f 2.00 5.753715 26.416452 + 4 U-f 2.00 2.513472 0.994970 + 4 U-f 2.00 2.536261 1.490701 + + 5 U-g 2.00 9.895778 -22.223203 + 5 U-g 2.00 9.737334 -26.715476 + 5 U-g 2.00 3.013331 -0.373044 + 5 U-g 2.00 3.097763 -0.485946 + + library name resolved from: environment + library file name is: + + SO Potential "SO_ECPMDF" -> "" + ----- + At (Astatine) + ------------- + R-exponent Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 U-p 2.00 10.854065 -143.964741 + 1 U-p 2.00 9.468229 143.903532 + 1 U-p 2.00 7.031114 -9.743517 + 1 U-p 2.00 6.143858 8.983059 + + 2 U-d 2.00 8.313515 -36.363237 + 2 U-d 2.00 7.998965 36.365980 + 2 U-d 2.00 5.179966 -9.776285 + 2 U-d 2.00 4.942226 9.509836 + + 3 U-f 2.00 5.812163 -13.246798 + 3 U-f 2.00 5.753715 13.208226 + 3 U-f 2.00 2.513472 -0.663314 + 3 U-f 2.00 2.536261 0.745351 + + 4 U-g 2.00 9.895778 11.111601 + 4 U-g 2.00 9.737334 -10.686190 + 4 U-g 2.00 3.013331 0.186522 + 4 U-g 2.00 3.097763 -0.194378 + + + NWChem DFT Module + ----------------- + + + At2 so-pbe0/AVTZ-PP-2c + + + WARNING: CD fitting not compatible with spinorbit + WARNING: disabling CD fitting + + + Summary of "ao basis" -> "AVTZ-2c" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + At AVTZ-2c 21 69 6s8p5d2f + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 50 + Alpha electrons : 25 + Beta electrons : 25 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 138 + number of shells: 42 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-08 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE0 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 0.750 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + At 1.90 205 14.0 1454 + Grid pruning is: on + Number of quadrature shells: 410 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -605.76522277 + + Non-variational initial energy + ------------------------------ + + Total energy = -522.626169 + 1-e energy = -1124.580259 + 2-e energy = 494.130502 + HOMO = -0.290150 + LUMO = -0.179833 + + Time prior to 1st pass: 24.7 + + Integral file = ./at2-sodft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 30 Max. records in file = 364 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.931D+05 #integrals = 8.498D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 3 moved= 39 time= 0.3 + + + Grid_pts file = ./at2-sodft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 55 Max. recs in file = 1854 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 30.10 30101206 + Stack Space remaining (MW): 32.61 32611604 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -525.0002176396 -6.33D+02 6.67D-03 1.76D+01 70.1 + 6.67D-03 1.76D+01 + Grid integrated density: 50.000001494705 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 2 -525.7375209611 -7.37D-01 1.95D-03 4.05D-02 78.0 + 1.95D-03 4.05D-02 + Grid integrated density: 50.000001627389 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 3 -525.7411129403 -3.59D-03 8.15D-04 3.27D-02 85.8 + 8.15D-04 3.27D-02 + Grid integrated density: 50.000001653843 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 4 -525.7476809043 -6.57D-03 1.24D-04 2.59D-04 93.6 + 1.24D-04 2.59D-04 + Grid integrated density: 50.000001668087 + Requested integration accuracy: 0.10E-07 + d= 0,ls=0.0,diis 5 -525.7477933748 -1.12D-04 5.05D-05 8.62D-05 101.5 + 5.05D-05 8.62D-05 + d= 0,ls=0.0,diis 6 -525.7478157078 -2.23D-05 1.60D-05 1.37D-06 109.7 + 1.60D-05 1.37D-06 + d= 0,ls=0.0,diis 7 -525.7478169099 -1.20D-06 1.75D-06 1.87D-08 117.7 + 1.75D-06 1.87D-08 + d= 0,ls=0.0,diis 8 -525.7478169254 -1.55D-08 1.02D-07 7.62D-11 125.9 + 1.02D-07 7.62D-11 + d= 0,ls=0.0,diis 9 -525.7478169255 -4.10D-11 7.77D-09 5.96D-13 134.2 + 7.77D-09 5.96D-13 + + + Total DFT energy = -525.747816925472 + One electron energy = -1126.284450148589 + Coulomb energy = 531.626879763403 + Exchange-Corr. energy = -38.913834957438 + Nuclear repulsion energy = 107.823588417152 + + Numeric. integr. density = 50.000000209167 + + Total iterative time = 117.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 25 Occ=1.000000D+00 E=-1.496059D+00 + MO Center= 4.5D-11, 4.1D-11, 1.7D-05, r^2= 6.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 0.510256 -0.133517 1 At d 0 240 0.510229 -0.133509 2 At d 0 + 32 -0.081419 -0.311156 1 At d -1 34 -0.311156 0.081419 1 At d 1 + 103 -0.311140 0.081415 2 At d 1 101 -0.081415 -0.311140 2 At d -1 + + Vector 26 Occ=1.000000D+00 E=-1.496059D+00 + MO Center= 1.1D-10, 1.3D-10, 4.0D-05, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 33 0.491826 0.190513 1 At d 0 102 0.491800 0.190502 2 At d 0 + 170 0.116175 -0.299917 1 At d -1 172 0.299917 0.116175 1 At d 1 + 241 0.299902 0.116169 2 At d 1 239 0.116169 -0.299902 2 At d -1 + + Vector 27 Occ=1.000000D+00 E=-1.493815D+00 + MO Center= 1.9D-10, 7.2D-11, -2.1D-05, r^2= 7.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 240 -0.504257 0.006255 2 At d 0 171 0.504231 -0.006254 1 At d 0 + 101 0.003655 0.294665 2 At d -1 103 0.294665 -0.003655 2 At d 1 + 32 -0.003655 -0.294650 1 At d -1 34 -0.294650 0.003655 1 At d 1 + 102 -0.201829 -0.067789 2 At d 0 33 0.201819 0.067786 1 At d 0 + + Vector 28 Occ=1.000000D+00 E=-1.493815D+00 + MO Center= 2.2D-11, 1.3D-10, -3.9D-05, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 102 -0.480306 -0.153691 2 At d 0 33 0.480281 0.153683 1 At d 0 + 239 -0.089810 0.280669 2 At d -1 241 -0.280669 -0.089810 2 At d 1 + 170 0.089806 -0.280654 1 At d -1 172 0.280654 0.089806 1 At d 1 + 240 0.212833 -0.005694 2 At d 0 171 -0.212822 0.005694 1 At d 0 + + Vector 29 Occ=1.000000D+00 E=-1.490136D+00 + MO Center= 1.0D-09, 3.2D-09, 5.6D-05, r^2= 9.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 0.217399 0.329364 1 At d 1 32 0.329364 -0.217399 1 At d -1 + 103 -0.217375 -0.329328 2 At d 1 101 -0.329328 0.217375 2 At d -1 + 169 -0.181650 0.119899 1 At d -2 173 0.119899 0.181650 1 At d 2 + 238 0.181630 -0.119886 2 At d -2 242 -0.119886 -0.181630 2 At d 2 + 170 -0.054371 0.184531 1 At d -1 172 0.184531 0.054371 1 At d 1 + + Vector 30 Occ=1.000000D+00 E=-1.490136D+00 + MO Center= -3.1D-09, 1.1D-09, 2.8D-05, r^2= 4.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 172 -0.346080 0.189661 1 At d 1 170 -0.189661 -0.346080 1 At d -1 + 241 0.346042 -0.189640 2 At d 1 239 0.189640 0.346042 2 At d -1 + 31 -0.104601 -0.190869 1 At d -2 35 0.190869 -0.104601 1 At d 2 + 100 0.104590 0.190848 2 At d -2 104 -0.190848 0.104590 2 At d 2 + 32 0.038129 -0.188558 1 At d -1 34 0.188558 0.038129 1 At d 1 + + Vector 31 Occ=1.000000D+00 E=-1.489072D+00 + MO Center= -2.7D-09, -2.1D-09, -5.6D-05, r^2= 9.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 101 -0.284434 0.275723 2 At d -1 103 -0.275723 -0.284434 2 At d 1 + 34 -0.275693 -0.284403 1 At d 1 32 -0.284403 0.275693 1 At d -1 + 238 0.155273 -0.150517 2 At d -2 242 -0.150517 -0.155273 2 At d 2 + 169 0.155255 -0.150501 1 At d -2 173 -0.150501 -0.155255 1 At d 2 + 241 -0.191538 0.023445 2 At d 1 239 -0.023445 -0.191538 2 At d -1 + + Vector 32 Occ=1.000000D+00 E=-1.489072D+00 + MO Center= 3.3D-09, 1.3D-09, -2.8D-05, r^2= 4.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 239 0.105753 0.381762 2 At d -1 241 0.381762 -0.105753 2 At d 1 + 172 0.381720 -0.105742 1 At d 1 170 0.105742 0.381720 1 At d -1 + 100 0.057731 0.208404 2 At d -2 104 -0.208404 0.057731 2 At d 2 + 31 0.057724 0.208381 1 At d -2 35 -0.208381 0.057724 1 At d 2 + 103 -0.153325 -0.117166 2 At d 1 101 -0.117166 0.153325 2 At d -1 + + Vector 33 Occ=1.000000D+00 E=-1.479936D+00 + MO Center= 4.5D-10, 8.2D-10, 7.9D-04, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 0.500074 0.000000 1 At d 2 31 0.000000 0.500073 1 At d -2 + 104 0.499554 0.000000 2 At d 2 100 0.000000 0.499554 2 At d -2 + + Vector 34 Occ=1.000000D+00 E=-1.479936D+00 + MO Center= -2.3D-10, -6.0D-10, 5.5D-06, r^2= 9.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 173 0.188741 0.463088 1 At d 2 169 0.463088 -0.188741 1 At d -2 + 242 0.188545 0.462607 2 At d 2 238 0.462607 -0.188545 2 At d -2 + + Vector 35 Occ=1.000000D+00 E=-1.479827D+00 + MO Center= 1.9D-10, 3.8D-10, -2.2D-06, r^2= 3.9D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 242 -0.215559 -0.452448 2 At d 2 238 -0.452448 0.215559 2 At d -2 + 173 0.215335 0.451978 1 At d 2 169 0.451978 -0.215335 1 At d -2 + + Vector 36 Occ=1.000000D+00 E=-1.479827D+00 + MO Center= 2.1D-11, -1.7D-10, -7.9D-04, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 104 -0.501174 0.000000 2 At d 2 100 0.000000 -0.501174 2 At d -2 + 35 0.500653 0.000000 1 At d 2 31 0.000000 0.500653 1 At d -2 + + Vector 37 Occ=1.000000D+00 E=-7.952865D-01 + MO Center= 3.0D-10, 2.5D-09, 8.0D-08, r^2= 8.4D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 0.086765 0.683796 1 At s 209 0.086764 0.683795 2 At s + 2 0.115599 -0.171022 1 At s 71 0.115599 -0.171022 2 At s + + Vector 38 Occ=1.000000D+00 E=-7.952865D-01 + MO Center= 2.5D-10, 3.2D-11, 6.2D-09, r^2= 6.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -0.032387 -0.688518 1 At s 71 -0.032387 -0.688516 2 At s + 140 -0.143345 -0.148539 1 At s 209 -0.143345 -0.148539 2 At s + + Vector 39 Occ=1.000000D+00 E=-7.550886D-01 + MO Center= -3.5D-11, 1.3D-11, -1.4D-09, r^2= 1.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 209 0.740664 -0.181070 2 At s 140 -0.740663 0.181070 1 At s + + Vector 40 Occ=1.000000D+00 E=-7.550886D-01 + MO Center= 3.7D-11, -3.6D-11, -4.4D-10, r^2= 5.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 71 -0.009160 -0.762421 2 At s 2 0.009160 0.762419 1 At s + + Vector 41 Occ=1.000000D+00 E=-3.915182D-01 + MO Center= -5.7D-10, 3.3D-10, 6.3D-07, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 150 0.188339 -0.483234 1 At pz 219 -0.188339 0.483233 2 At pz + 12 -0.015015 -0.301420 1 At pz 81 0.015015 0.301420 2 At pz + 10 -0.096912 0.248654 1 At px 11 0.248654 0.096912 1 At py + 80 -0.248653 -0.096912 2 At py 79 0.096912 -0.248653 2 At px + 149 0.155100 -0.007726 1 At py 148 -0.007726 -0.155100 1 At px + + Vector 42 Occ=1.000000D+00 E=-3.915182D-01 + MO Center= -1.4D-10, 1.1D-10, 2.2D-07, r^2= 1.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 -0.006239 0.518602 1 At pz 81 0.006239 -0.518601 2 At pz + 150 0.126752 -0.273886 1 At pz 219 -0.126752 0.273886 2 At pz + 148 -0.003210 0.266853 1 At px 149 -0.266853 -0.003210 1 At py + 218 0.266852 0.003210 2 At py 217 0.003210 -0.266852 2 At px + 11 0.140932 0.065222 1 At py 10 -0.065222 0.140932 1 At px + + Vector 43 Occ=1.000000D+00 E=-3.618506D-01 + MO Center= -2.4D-11, -1.0D-10, -1.2D-07, r^2= 3.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 217 -0.001191 0.434113 2 At px 218 -0.434113 -0.001191 2 At py + 149 -0.434113 -0.001191 1 At py 148 -0.001191 0.434113 1 At px + 81 -0.000772 0.281140 2 At pz 12 -0.000772 0.281138 1 At pz + 80 0.032756 0.208174 2 At py 79 -0.208174 0.032756 2 At px + 10 -0.208174 0.032756 1 At px 11 0.032756 0.208174 1 At py + + Vector 44 Occ=1.000000D+00 E=-3.618506D-01 + MO Center= -9.3D-11, -2.3D-10, -5.1D-07, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 79 0.426489 -0.081010 2 At px 80 -0.081010 -0.426489 2 At py + 11 -0.081010 -0.426489 1 At py 10 0.426489 -0.081010 1 At px + 219 -0.276202 0.052463 2 At pz 150 -0.276201 0.052463 1 At pz + 218 -0.210648 0.006089 2 At py 217 0.006089 0.210648 2 At px + 148 0.006089 0.210647 1 At px 149 -0.210647 0.006089 1 At py + + Vector 45 Occ=1.000000D+00 E=-2.718622D-01 + MO Center= 2.3D-09, 3.6D-09, 1.1D-06, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 0.450379 0.001635 1 At px 11 -0.001635 0.450379 1 At py + 80 -0.001635 0.450378 2 At py 79 0.450378 0.001635 2 At px + + Vector 46 Occ=1.000000D+00 E=-2.718622D-01 + MO Center= -1.0D-10, -1.9D-11, -7.4D-10, r^2= 8.2D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 148 -0.002171 0.450377 1 At px 149 0.450377 0.002171 1 At py + 218 0.450376 0.002171 2 At py 217 -0.002171 0.450376 2 At px + + Vector 47 Occ=1.000000D+00 E=-2.670688D-01 + MO Center= 9.5D-10, 1.5D-09, -3.2D-07, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 79 -0.383520 0.183471 2 At px 80 0.183471 0.383520 2 At py + 11 -0.183471 -0.383520 1 At py 10 0.383519 -0.183471 1 At px + 150 0.288051 -0.137800 1 At pz 219 -0.288051 0.137800 2 At pz + + Vector 48 Occ=1.000000D+00 E=-2.670688D-01 + MO Center= -1.5D-11, 3.5D-11, 7.5D-09, r^2= 6.1D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 217 0.000943 0.425145 2 At px 218 -0.425145 0.000943 2 At py + 149 0.425144 -0.000943 1 At py 148 -0.000943 -0.425144 1 At px + 12 0.000709 0.319314 1 At pz 81 -0.000709 -0.319314 2 At pz + + Vector 49 Occ=1.000000D+00 E=-2.273931D-01 + MO Center= 3.2D-10, 3.7D-09, -1.0D-06, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 80 0.116408 -0.470753 2 At py 79 -0.470753 -0.116408 2 At px + 10 0.470753 0.116408 1 At px 11 -0.116408 0.470753 1 At py + + Vector 50 Occ=1.000000D+00 E=-2.273931D-01 + MO Center= 8.2D-11, -6.1D-11, -1.4D-09, r^2= 2.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 218 0.484913 0.004383 2 At py 217 -0.004383 0.484913 2 At px + 148 0.004383 -0.484912 1 At px 149 -0.484912 -0.004383 1 At py + + Vector 51 Occ=0.000000D+00 E=-1.451061D-01 + MO Center= 1.8D-09, 1.6D-09, -6.3D-08, r^2= 3.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 0.663706 -0.020382 2 At pz 150 0.663706 -0.020382 1 At pz + 140 -0.152518 0.004684 1 At s 209 0.152518 -0.004684 2 At s + + Vector 52 Occ=0.000000D+00 E=-1.451061D-01 + MO Center= 8.6D-12, -4.5D-12, 8.2D-10, r^2= 1.8D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 81 0.002608 0.664014 2 At pz 12 0.002608 0.664013 1 At pz + 2 -0.000599 -0.152589 1 At s 71 0.000599 0.152588 2 At s + + Vector 53 Occ=0.000000D+00 E= 2.392541D-04 + MO Center= -2.8D-11, 2.9D-11, 8.9D-12, r^2= 6.0D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 75 -0.002484 -1.147442 2 At s 6 -0.002484 -1.147442 1 At s + 5 0.001940 0.896337 1 At s 74 0.001940 0.896336 2 At s + 4 -0.000908 -0.419599 1 At s 73 -0.000908 -0.419598 2 At s + 2 0.000652 0.301274 1 At s 71 0.000652 0.301274 2 At s + 30 -0.000364 -0.168295 1 At pz 99 0.000364 0.168294 2 At pz + + Vector 54 Occ=0.000000D+00 E= 2.392541D-04 + MO Center= -6.1D-10, 1.7D-11, 1.5D-09, r^2= 4.8D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 1.147193 -0.024039 2 At s 144 1.147193 -0.024039 1 At s + 143 -0.896142 0.018778 1 At s 212 -0.896142 0.018778 2 At s + 142 0.419508 -0.008791 1 At s 211 0.419507 -0.008790 2 At s + 140 -0.301209 0.006312 1 At s 209 -0.301208 0.006312 2 At s + 168 0.168259 -0.003526 1 At pz 237 -0.168258 0.003526 2 At pz + + Vector 55 Occ=0.000000D+00 E= 2.968365D-02 + MO Center= 2.2D-09, -1.6D-09, 7.6D-08, r^2= 6.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 168 -0.791145 -1.807826 1 At pz 237 -0.791145 -1.807826 2 At pz + 144 0.707266 1.616156 1 At s 213 -0.707265 -1.616155 2 At s + 260 -0.198330 -0.453199 2 At d 0 191 0.198330 0.453199 1 At d 0 + 212 -0.195340 -0.446366 2 At s 143 0.195339 0.446365 1 At s + 211 0.130432 0.298046 2 At s 142 -0.130431 -0.298046 1 At s + + Vector 56 Occ=0.000000D+00 E= 2.968365D-02 + MO Center= -7.4D-11, 5.2D-11, 2.4D-10, r^2= 2.0D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 0.015427 1.973299 1 At pz 99 0.015427 1.973298 2 At pz + 6 -0.013792 -1.764085 1 At s 75 0.013792 1.764084 2 At s + 122 0.003867 0.494681 2 At d 0 53 -0.003867 -0.494681 1 At d 0 + 74 0.003809 0.487222 2 At s 5 -0.003809 -0.487221 1 At s + 73 -0.002543 -0.325327 2 At s 4 0.002543 0.325326 1 At s + + Vector 57 Occ=0.000000D+00 E= 5.280791D-02 + MO Center= -3.4D-08, 6.1D-08, 1.9D-06, r^2= 7.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 237 -0.467656 0.371367 2 At pz 168 -0.467654 0.371366 1 At pz + 29 0.359828 0.453124 1 At py 28 -0.453125 0.359827 1 At px + 98 0.359826 0.453123 2 At py 97 -0.453123 0.359826 2 At px + 144 0.407950 -0.323954 1 At s 213 -0.407950 0.323954 2 At s + 17 -0.201589 -0.253858 1 At py 16 0.253858 -0.201589 1 At px + + Vector 58 Occ=0.000000D+00 E= 5.280791D-02 + MO Center= 1.9D-09, 3.1D-09, 7.0D-09, r^2= 4.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 99 -0.032434 -0.596291 2 At pz 30 -0.032434 -0.596289 1 At pz + 167 -0.577763 0.031426 1 At py 166 0.031426 0.577763 1 At px + 236 -0.577761 0.031426 2 At py 235 0.031426 0.577761 2 At px + 6 0.028293 0.520163 1 At s 75 -0.028293 -0.520162 2 At s + 155 0.323685 -0.017606 1 At py 154 -0.017606 -0.323685 1 At px + + Vector 59 Occ=0.000000D+00 E= 5.490402D-02 + MO Center= 1.0D-08, 7.6D-09, -6.9D-07, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 168 0.776526 0.533802 1 At pz 237 -0.776525 -0.533801 2 At pz + 156 -0.324221 -0.222877 1 At pz 225 0.324221 0.222877 2 At pz + 98 0.122048 -0.177545 2 At py 97 0.177545 0.122048 2 At px + 28 -0.177543 -0.122047 1 At px 29 -0.122047 0.177543 1 At py + 143 0.166898 0.114730 1 At s 212 0.166898 0.114730 2 At s + + Vector 60 Occ=0.000000D+00 E= 5.490402D-02 + MO Center= 6.8D-10, -1.3D-10, -2.5D-09, r^2= 4.0D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 0.013262 0.942210 1 At pz 99 -0.013262 -0.942210 2 At pz + 18 -0.005537 -0.393399 1 At pz 87 0.005537 0.393399 2 At pz + 236 0.215427 -0.003032 2 At py 235 -0.003032 -0.215427 2 At px + 166 0.003032 0.215425 1 At px 167 -0.215425 0.003032 1 At py + 5 0.002850 0.202509 1 At s 74 0.002850 0.202508 2 At s + + Vector 61 Occ=0.000000D+00 E= 5.803488D-02 + MO Center= 1.6D-10, 2.0D-10, 4.9D-10, r^2= 9.4D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 166 0.071804 0.610294 1 At px 167 0.610294 -0.071804 1 At py + 235 0.071804 0.610292 2 At px 236 0.610292 -0.071804 2 At py + 154 -0.044652 -0.379520 1 At px 155 -0.379520 0.044652 1 At py + 223 -0.044652 -0.379519 2 At px 224 -0.379519 0.044652 2 At py + + Vector 62 Occ=0.000000D+00 E= 5.803488D-02 + MO Center= 1.8D-08, 1.8D-08, 1.3D-06, r^2= 7.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 -0.434570 -0.434468 1 At px 29 0.434468 -0.434570 1 At py + 97 -0.434569 -0.434468 2 At px 98 0.434468 -0.434569 2 At py + 16 0.270244 0.270180 1 At px 17 -0.270180 0.270244 1 At py + 85 0.270243 0.270180 2 At px 86 -0.270180 0.270243 2 At py + + Vector 63 Occ=0.000000D+00 E= 7.174195D-02 + MO Center= -4.2D-09, 1.0D-08, -7.6D-07, r^2= 8.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 98 -0.058870 0.950769 2 At py 97 -0.950769 -0.058870 2 At px + 29 0.058870 -0.950769 1 At py 28 0.950769 0.058870 1 At px + 85 0.369770 0.022896 2 At px 86 0.022895 -0.369770 2 At py + 17 -0.022895 0.369770 1 At py 16 -0.369770 -0.022895 1 At px + 237 -0.243457 -0.015074 2 At pz 168 0.243457 0.015074 1 At pz + + Vector 64 Occ=0.000000D+00 E= 7.174195D-02 + MO Center= -1.9D-09, 2.8D-10, -3.0D-08, r^2= 3.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 236 -0.952059 0.031803 2 At py 235 0.031803 0.952059 2 At px + 167 0.952058 -0.031803 1 At py 166 -0.031803 -0.952058 1 At px + 223 -0.012369 -0.370272 2 At px 224 0.370272 -0.012369 2 At py + 155 -0.370271 0.012369 1 At py 154 0.012369 0.370271 1 At px + 99 -0.008144 -0.243788 2 At pz 30 0.008144 0.243788 1 At pz + + Vector 65 Occ=0.000000D+00 E= 7.882520D-02 + MO Center= 2.6D-08, -1.1D-08, -1.1D-07, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 235 0.632447 0.686061 2 At px 236 0.686061 -0.632447 2 At py + 166 -0.632446 -0.686061 1 At px 167 -0.686061 0.632446 1 At py + 223 -0.284082 -0.308164 2 At px 224 -0.308164 0.284082 2 At py + 155 0.308164 -0.284082 1 At py 154 0.284082 0.308164 1 At px + 97 0.113967 -0.366613 2 At px 98 0.366613 0.113967 2 At py + + Vector 66 Occ=0.000000D+00 E= 7.882520D-02 + MO Center= 2.8D-08, 1.1D-08, -8.1D-07, r^2= 7.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 0.798669 0.482490 2 At px 98 -0.482490 0.798669 2 At py + 28 -0.798668 -0.482490 1 At px 29 0.482490 -0.798669 1 At py + 85 -0.358745 -0.216725 2 At px 86 0.216724 -0.358745 2 At py + 17 -0.216724 0.358745 1 At py 16 0.358745 0.216724 1 At px + 235 0.336421 -0.184973 2 At px 236 -0.184973 -0.336421 2 At py + + Vector 67 Occ=0.000000D+00 E= 8.106052D-02 + MO Center= 1.7D-09, 1.0D-09, -7.2D-08, r^2= 5.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 193 -0.287329 -0.293171 1 At d 2 189 0.293171 -0.287329 1 At d -2 + 262 -0.287329 -0.293171 2 At d 2 258 0.293171 -0.287329 2 At d -2 + 97 -0.174356 -0.177901 2 At px 98 0.177901 -0.174356 2 At py + 29 -0.177901 0.174356 1 At py 28 0.174356 0.177901 1 At px + + Vector 68 Occ=0.000000D+00 E= 8.106052D-02 + MO Center= -1.5D-08, -9.9D-09, 4.6D-07, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 55 0.334103 -0.238499 1 At d 2 51 -0.238499 -0.334103 1 At d -2 + 124 0.334103 -0.238499 2 At d 2 120 -0.238499 -0.334103 2 At d -2 + 235 -0.202740 0.144726 2 At px 236 0.144725 0.202740 2 At py + 167 -0.144725 -0.202740 1 At py 166 0.202740 -0.144725 1 At px + + Vector 69 Occ=0.000000D+00 E= 8.144630D-02 + MO Center= -3.4D-09, -4.7D-09, 4.7D-07, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 51 -0.000003 -0.421381 1 At d -2 55 -0.421381 0.000003 1 At d 2 + 120 -0.000003 -0.421381 2 At d -2 124 -0.421381 0.000003 2 At d 2 + + Vector 70 Occ=0.000000D+00 E= 8.144630D-02 + MO Center= -1.1D-09, -6.9D-11, 1.1D-08, r^2= 1.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 189 -0.421325 -0.006906 1 At d -2 193 0.006906 -0.421325 1 At d 2 + 258 -0.421324 -0.006906 2 At d -2 262 0.006906 -0.421324 2 At d 2 + + Vector 71 Occ=0.000000D+00 E= 8.895556D-02 + MO Center= -1.8D-08, -7.1D-09, -2.7D-07, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 0.012578 0.376333 1 At d -1 54 0.376333 -0.012578 1 At d 1 + 121 -0.012577 -0.376333 2 At d -1 123 -0.376333 0.012578 2 At d 1 + 213 0.373555 -0.012485 2 At s 144 -0.373555 0.012485 1 At s + 168 0.277970 -0.009290 1 At pz 237 0.277970 -0.009290 2 At pz + + Vector 72 Occ=0.000000D+00 E= 8.895556D-02 + MO Center= 1.1D-09, 4.4D-10, -3.6D-10, r^2= 4.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 190 -0.350372 0.137928 1 At d -1 192 -0.137927 -0.350372 1 At d 1 + 259 0.350372 -0.137927 2 At d -1 261 0.137927 0.350372 2 At d 1 + 75 0.136909 0.347786 2 At s 6 -0.136909 -0.347786 1 At s + 30 0.101877 0.258795 1 At pz 99 0.101877 0.258795 2 At pz + + Vector 73 Occ=0.000000D+00 E= 9.177047D-02 + MO Center= -5.7D-09, -3.9D-09, -6.5D-08, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 0.305307 0.216654 1 At d 1 52 0.216654 -0.305307 1 At d -1 + 123 -0.305307 -0.216654 2 At d 1 121 -0.216654 0.305307 2 At d -1 + 17 0.115396 -0.162615 1 At py 16 -0.162615 -0.115396 1 At px + 85 -0.162615 -0.115396 2 At px 86 0.115396 -0.162615 2 At py + + Vector 74 Occ=0.000000D+00 E= 9.177047D-02 + MO Center= -2.9D-10, 2.1D-10, -6.1D-09, r^2= 8.8D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 192 0.012033 0.374175 1 At d 1 190 -0.374175 0.012034 1 At d -1 + 261 -0.012033 -0.374174 2 At d 1 259 0.374174 -0.012034 2 At d -1 + 155 -0.199296 0.006409 1 At py 154 -0.006409 -0.199296 1 At px + 223 -0.006409 -0.199296 2 At px 224 -0.199296 0.006409 2 At py + + Vector 75 Occ=0.000000D+00 E= 9.467804D-02 + MO Center= -2.1D-10, 2.7D-10, -8.8D-09, r^2= 2.2D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -7.413536 0.127560 2 At s 144 7.413536 -0.127560 1 At s + 237 -3.911962 0.067311 2 At pz 168 -3.911962 0.067311 1 At pz + 212 1.919488 -0.033027 2 At s 143 -1.919487 0.033027 1 At s + 211 -0.702579 0.012089 2 At s 142 0.702579 -0.012089 1 At s + 260 -0.509717 0.008770 2 At d 0 191 0.509717 -0.008770 1 At d 0 + + Vector 76 Occ=0.000000D+00 E= 9.467804D-02 + MO Center= 6.4D-12, -7.4D-13, -4.2D-12, r^2= 1.3D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 75 0.019333 -7.414608 2 At s 6 -0.019333 7.414608 1 At s + 99 0.010201 -3.912528 2 At pz 30 0.010201 -3.912528 1 At pz + 74 -0.005006 1.919766 2 At s 5 0.005006 -1.919765 1 At s + 73 0.001832 -0.702681 2 At s 4 -0.001832 0.702680 1 At s + 122 0.001329 -0.509790 2 At d 0 53 -0.001329 0.509790 1 At d 0 + + Vector 77 Occ=0.000000D+00 E= 1.324493D-01 + MO Center= -1.1D-09, -2.1D-10, -2.8D-09, r^2= 4.2D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 262 -0.414605 -0.422069 2 At d 2 258 0.422069 -0.414605 2 At d -2 + 193 0.414604 0.422069 1 At d 2 189 -0.422069 0.414604 1 At d -2 + + Vector 78 Occ=0.000000D+00 E= 1.324493D-01 + MO Center= -6.3D-09, -6.7D-09, -4.4D-07, r^2= 5.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 124 -0.578462 -0.124184 2 At d 2 120 -0.124184 0.578462 2 At d -2 + 55 0.578462 0.124184 1 At d 2 51 0.124183 -0.578462 1 At d -2 + + Vector 79 Occ=0.000000D+00 E= 1.335711D-01 + MO Center= -5.7D-10, 1.7D-09, -5.7D-08, r^2= 6.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 258 0.128870 0.546258 2 At d -2 262 -0.546258 0.128870 2 At d 2 + 189 -0.128870 -0.546258 1 At d -2 193 0.546258 -0.128870 1 At d 2 + 120 -0.000013 0.215859 2 At d -2 124 0.215859 0.000013 2 At d 2 + 51 0.000013 -0.215859 1 At d -2 55 -0.215859 -0.000013 1 At d 2 + + Vector 80 Occ=0.000000D+00 E= 1.335711D-01 + MO Center= -5.0D-10, -2.9D-09, -3.8D-07, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 0.000005 0.561254 2 At d -2 124 0.561254 -0.000005 2 At d 2 + 51 -0.000005 -0.561253 1 At d -2 55 -0.561253 0.000005 1 At d 2 + 258 -0.049578 -0.210088 2 At d -2 262 0.210088 -0.049578 2 At d 2 + 189 0.049578 0.210088 1 At d -2 193 -0.210088 0.049578 1 At d 2 + + Vector 81 Occ=0.000000D+00 E= 1.826678D-01 + MO Center= -3.6D-10, -1.8D-10, 4.8D-09, r^2= 3.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 168 -1.282816 -0.310544 1 At pz 237 1.282811 0.310542 2 At pz + 191 1.090138 0.263900 1 At d 0 260 1.090136 0.263900 2 At d 0 + 225 -0.915927 -0.221727 2 At pz 156 0.915925 0.221727 1 At pz + 212 -0.748541 -0.181206 2 At s 143 -0.748540 -0.181206 1 At s + 144 0.310330 0.075125 1 At s 213 0.310319 0.075122 2 At s + + Vector 82 Occ=0.000000D+00 E= 1.826678D-01 + MO Center= 4.0D-12, -1.1D-11, 4.6D-11, r^2= 3.0D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 0.005400 -1.319858 1 At pz 99 -0.005400 1.319852 2 At pz + 53 -0.004589 1.121617 1 At d 0 122 -0.004589 1.121614 2 At d 0 + 87 0.003856 -0.942375 2 At pz 18 -0.003856 0.942373 1 At pz + 74 0.003151 -0.770155 2 At s 5 0.003151 -0.770155 1 At s + 6 -0.001306 0.319291 1 At s 75 -0.001306 0.319280 2 At s + + Vector 83 Occ=0.000000D+00 E= 2.004782D-01 + MO Center= -2.3D-11, -7.5D-12, 5.0D-11, r^2= 1.9D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 259 -1.136963 -0.027150 2 At d -1 261 0.027151 -1.136963 2 At d 1 + 190 -1.136963 -0.027150 1 At d -1 192 0.027151 -1.136963 1 At d 1 + 167 1.040411 0.024845 1 At py 166 0.024845 -1.040411 1 At px + 236 -1.040411 -0.024845 2 At py 235 -0.024845 1.040411 2 At px + + Vector 84 Occ=0.000000D+00 E= 2.004782D-01 + MO Center= 3.0D-09, 2.7D-09, -1.2D-07, r^2= 6.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 121 0.266280 -1.105675 2 At d -1 123 -1.105675 -0.266280 2 At d 1 + 52 0.266280 -1.105675 1 At d -1 54 -1.105675 -0.266280 1 At d 1 + 29 -0.243667 1.011780 1 At py 28 -1.011780 -0.243667 1 At px + 98 0.243667 -1.011780 2 At py 97 1.011780 0.243667 2 At px + + Vector 85 Occ=0.000000D+00 E= 2.015226D-01 + MO Center= -6.1D-11, -4.2D-10, -2.5D-10, r^2= 4.9D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 261 -0.066750 -1.149712 2 At d 1 259 1.149712 -0.066750 2 At d -1 + 192 -0.066750 -1.149712 1 At d 1 190 1.149712 -0.066750 1 At d -1 + 235 0.058971 1.015724 2 At px 236 1.015724 -0.058971 2 At py + 166 -0.058971 -1.015724 1 At px 167 -1.015724 0.058971 1 At py + + Vector 86 Occ=0.000000D+00 E= 2.015226D-01 + MO Center= -1.5D-09, 2.5D-09, -1.9D-07, r^2= 6.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 123 0.870396 0.754125 2 At d 1 121 0.754126 -0.870396 2 At d -1 + 54 0.870396 0.754125 1 At d 1 52 0.754126 -0.870395 1 At d -1 + 97 -0.768959 -0.666239 2 At px 98 0.666240 -0.768959 2 At py + 28 0.768959 0.666239 1 At px 29 -0.666239 0.768959 1 At py + + Vector 87 Occ=0.000000D+00 E= 2.209847D-01 + MO Center= 1.4D-09, 6.5D-10, -1.4D-08, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 12.092861 0.255016 2 At s 144 -12.092861 -0.255016 1 At s + 237 6.172195 0.130160 2 At pz 168 6.172194 0.130160 1 At pz + 260 2.872691 0.060580 2 At d 0 191 -2.872690 -0.060580 1 At d 0 + 156 2.434093 0.051331 1 At pz 225 2.434092 0.051331 2 At pz + 142 0.781064 0.016471 1 At s 211 -0.781064 -0.016471 2 At s + + Vector 88 Occ=0.000000D+00 E= 2.209847D-01 + MO Center= -7.1D-13, 7.3D-13, -5.3D-11, r^2= 5.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 75 0.062788 -12.095387 2 At s 6 -0.062788 12.095387 1 At s + 99 0.032047 -6.173484 2 At pz 30 0.032047 -6.173483 1 At pz + 122 0.014916 -2.873291 2 At d 0 53 -0.014916 2.873290 1 At d 0 + 18 0.012638 -2.434601 1 At pz 87 0.012638 -2.434601 2 At pz + 4 0.004055 -0.781227 1 At s 73 -0.004055 0.781227 2 At s + + Vector 89 Occ=0.000000D+00 E= 2.817892D-01 + MO Center= 5.8D-10, -3.3D-11, 2.2D-09, r^2= 3.1D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 5.240520 -0.311464 1 At s 212 5.240515 -0.311464 2 At s + 142 -3.734483 0.221955 1 At s 211 -3.734480 0.221955 2 At s + 144 -1.731522 0.102911 1 At s 213 -1.731517 0.102911 2 At s + 141 0.676721 -0.040220 1 At s 210 0.676721 -0.040220 2 At s + 168 0.434402 -0.025818 1 At pz 237 -0.434399 0.025818 2 At pz + + Vector 90 Occ=0.000000D+00 E= 2.817892D-01 + MO Center= 2.8D-10, -1.2D-10, 2.4D-10, r^2= 2.4D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 5 0.081625 -5.249133 1 At s 74 0.081625 -5.249128 2 At s + 4 -0.058167 3.740621 1 At s 73 -0.058167 3.740618 2 At s + 6 -0.026970 1.734368 1 At s 75 -0.026970 1.734362 2 At s + 3 0.010540 -0.677834 1 At s 72 0.010540 -0.677833 2 At s + 30 0.006766 -0.435115 1 At pz 99 -0.006766 0.435113 2 At pz + + Vector 91 Occ=0.000000D+00 E= 3.294438D-01 + MO Center= 1.7D-10, 1.2D-08, 1.4D-08, r^2= 1.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 75 -0.659492 -2.321770 2 At s 6 0.659492 2.321769 1 At s + 74 0.560212 1.972249 2 At s 5 -0.560211 -1.972248 1 At s + 213 0.086057 -1.999970 2 At s 144 -0.086057 1.999969 1 At s + 212 -0.073102 1.698894 2 At s 143 0.073101 -1.698892 1 At s + 73 -0.362826 -1.277344 2 At s 4 0.362825 1.277343 1 At s + + Vector 92 Occ=0.000000D+00 E= 3.294438D-01 + MO Center= -4.5D-09, 8.1D-09, -6.8D-09, r^2= 2.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.692238 1.721010 2 At s 144 1.692237 -1.721010 1 At s + 212 1.437487 -1.461929 2 At s 143 -1.437486 1.461927 1 At s + 75 0.883694 -1.796210 2 At s 6 -0.883694 1.796210 1 At s + 74 -0.750662 1.525808 2 At s 5 0.750662 -1.525806 1 At s + 211 -0.931001 0.946830 2 At s 142 0.931000 -0.946829 1 At s + + Vector 93 Occ=0.000000D+00 E= 3.353455D-01 + MO Center= -1.1D-09, 1.2D-08, 1.3D-09, r^2= 6.3D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 180 -0.607455 -0.011075 1 At d -1 182 -0.011075 0.607455 1 At d 1 + 249 0.607455 0.011075 2 At d -1 251 0.011075 -0.607455 2 At d 1 + 190 0.506584 0.009236 1 At d -1 192 0.009236 -0.506584 1 At d 1 + 261 -0.009236 0.506584 2 At d 1 259 -0.506584 -0.009236 2 At d -1 + 203 0.162170 0.002957 1 At f -1 205 0.002957 -0.162170 1 At f 1 + + Vector 94 Occ=0.000000D+00 E= 3.353455D-01 + MO Center= -1.3D-08, 1.8D-09, 6.5D-08, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 -0.019253 -0.607251 1 At d -1 44 0.607251 -0.019253 1 At d 1 + 111 0.019253 0.607251 2 At d -1 113 -0.607251 0.019253 2 At d 1 + 52 0.016056 0.506414 1 At d -1 54 -0.506414 0.016056 1 At d 1 + 123 0.506414 -0.016056 2 At d 1 121 -0.016056 -0.506414 2 At d -1 + 65 0.005140 0.162116 1 At f -1 67 -0.162116 0.005140 1 At f 1 + + Vector 95 Occ=0.000000D+00 E= 3.362431D-01 + MO Center= 3.5D-08, 1.7D-08, 3.3D-07, r^2= 1.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 -1.431044 -0.539723 1 At s 212 -1.431030 -0.539718 2 At s + 156 -1.152330 -0.434605 1 At pz 225 1.152328 0.434604 2 At pz + 150 1.070312 0.403672 1 At pz 219 -1.070311 -0.403671 2 At pz + 191 0.841606 0.317415 1 At d 0 260 0.841605 0.317414 2 At d 0 + 250 -0.647954 -0.244378 2 At d 0 181 -0.647954 -0.244378 1 At d 0 + + Vector 96 Occ=0.000000D+00 E= 3.362431D-01 + MO Center= -6.6D-11, 1.2D-10, 6.4D-09, r^2= 1.4D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 5 0.010021 -1.529408 1 At s 74 0.010021 -1.529393 2 At s + 18 0.008069 -1.231536 1 At pz 87 -0.008069 1.231534 2 At pz + 12 -0.007495 1.143881 1 At pz 81 0.007495 -1.143879 2 At pz + 53 -0.005894 0.899455 1 At d 0 122 -0.005894 0.899453 2 At d 0 + 112 0.004537 -0.692491 2 At d 0 43 0.004537 -0.692491 1 At d 0 + + Vector 97 Occ=0.000000D+00 E= 3.392696D-01 + MO Center= -2.0D-09, 1.6D-09, -3.4D-08, r^2= 8.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 212 -5.565361 0.406991 2 At s 143 5.565353 -0.406991 1 At s + 213 5.290608 -0.386899 2 At s 144 -5.290606 0.386899 1 At s + 211 3.681198 -0.269204 2 At s 142 -3.681194 0.269203 1 At s + 237 1.819740 -0.133076 2 At pz 168 1.819739 -0.133076 1 At pz + 210 -0.620008 0.045341 2 At s 141 0.620007 -0.045341 1 At s + + Vector 98 Occ=0.000000D+00 E= 3.392696D-01 + MO Center= 1.2D-10, -7.1D-11, 1.0D-11, r^2= 2.3D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 74 -0.051104 -5.579988 2 At s 5 0.051104 5.579980 1 At s + 75 0.048581 5.304514 2 At s 6 -0.048581 -5.304511 1 At s + 73 0.033802 3.690873 2 At s 4 -0.033802 -3.690869 1 At s + 99 0.016710 1.824523 2 At pz 30 0.016710 1.824522 1 At pz + 72 -0.005693 -0.621637 2 At s 3 0.005693 0.621637 1 At s + + Vector 99 Occ=0.000000D+00 E= 3.766650D-01 + MO Center= 8.3D-08, 5.0D-08, 4.3D-07, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 0.446002 0.408260 1 At d -2 45 -0.408260 0.446002 1 At d 2 + 110 0.446002 0.408260 2 At d -2 114 -0.408260 0.446002 2 At d 2 + 51 -0.320831 -0.293682 1 At d -2 55 0.293682 -0.320831 1 At d 2 + 120 -0.320831 -0.293681 2 At d -2 124 0.293681 -0.320831 2 At d 2 + 64 -0.193652 -0.177265 1 At f -2 68 0.177265 -0.193652 1 At f 2 + + Vector 100 Occ=0.000000D+00 E= 3.766650D-01 + MO Center= -5.7D-08, -2.4D-08, -3.2D-09, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 179 -0.412249 0.442318 1 At d -2 183 0.442318 0.412249 1 At d 2 + 248 -0.412249 0.442317 2 At d -2 252 0.442317 0.412249 2 At d 2 + 189 0.296551 -0.318181 1 At d -2 193 -0.318181 -0.296551 1 At d 2 + 258 0.296551 -0.318180 2 At d -2 262 -0.318180 -0.296551 2 At d 2 + 202 0.178997 -0.192053 1 At f -2 206 -0.192053 -0.178997 1 At f 2 + + Vector 101 Occ=0.000000D+00 E= 3.776495D-01 + MO Center= 4.1D-08, -6.8D-08, 1.4D-06, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 1.588187 1.022201 2 At s 144 -1.588186 -1.022200 1 At s + 16 -1.483317 -0.954704 1 At px 17 -0.954704 1.483317 1 At py + 85 -1.483314 -0.954701 2 At px 86 -0.954701 1.483314 2 At py + 143 -1.206777 -0.776715 1 At s 212 1.206775 0.776714 2 At s + 10 1.199836 0.772248 1 At px 11 0.772248 -1.199836 1 At py + + Vector 102 Occ=0.000000D+00 E= 3.776495D-01 + MO Center= -1.2D-08, 9.4D-08, -1.4D-07, r^2= 5.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 75 1.276775 -1.391789 2 At s 6 -1.276775 1.391789 1 At s + 154 1.192468 -1.299888 1 At px 155 1.299888 1.192468 1 At py + 223 1.192465 -1.299885 2 At px 224 1.299885 1.192465 2 At py + 5 -0.970152 1.057545 1 At s 74 0.970151 -1.057544 2 At s + 148 -0.964572 1.051463 1 At px 149 -1.051463 -0.964572 1 At py + + Vector 103 Occ=0.000000D+00 E= 3.809266D-01 + MO Center= -1.7D-10, -5.2D-09, 1.2D-09, r^2= 1.2D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 183 0.552659 -0.002760 1 At d 2 179 -0.002760 -0.552659 1 At d -2 + 252 0.552659 -0.002760 2 At d 2 248 -0.002760 -0.552659 2 At d -2 + 193 -0.403007 0.002013 1 At d 2 189 0.002013 0.403007 1 At d -2 + 262 -0.403007 0.002013 2 At d 2 258 0.002013 0.403007 2 At d -2 + 202 0.001568 0.313927 1 At f -2 206 -0.313927 0.001568 1 At f 2 + + Vector 104 Occ=0.000000D+00 E= 3.809266D-01 + MO Center= -4.7D-09, -4.1D-10, 3.0D-07, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 -0.552666 -0.000001 1 At d 2 41 0.000001 -0.552666 1 At d -2 + 114 -0.552666 -0.000001 2 At d 2 110 0.000001 -0.552666 2 At d -2 + 55 0.403012 0.000000 1 At d 2 51 0.000000 0.403012 1 At d -2 + 124 0.403012 0.000000 2 At d 2 120 0.000000 0.403012 2 At d -2 + 64 0.000000 0.313931 1 At f -2 68 0.313931 0.000000 1 At f 2 + + Vector 105 Occ=0.000000D+00 E= 3.927662D-01 + MO Center= 6.2D-10, -2.0D-10, -1.3D-08, r^2= 3.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 224 1.800325 0.115860 2 At py 223 0.115860 -1.800325 2 At px + 155 -1.800322 -0.115860 1 At py 154 -0.115860 1.800322 1 At px + 218 -1.325048 -0.085274 2 At py 217 -0.085273 1.325048 2 At px + 149 1.325045 0.085273 1 At py 148 0.085273 -1.325045 1 At px + 74 0.056983 -0.885447 2 At s 5 0.056983 -0.885447 1 At s + + Vector 106 Occ=0.000000D+00 E= 3.927662D-01 + MO Center= -4.7D-09, 7.7D-09, -1.6D-06, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 86 -0.629623 -1.690612 2 At py 85 1.690613 -0.629622 2 At px + 17 0.629621 1.690609 1 At py 16 -1.690609 0.629621 1 At px + 80 0.463405 1.244299 2 At py 79 -1.244299 0.463405 2 At px + 11 -0.463404 -1.244296 1 At py 10 1.244296 -0.463404 1 At px + 212 -0.831488 0.309665 2 At s 143 -0.831487 0.309665 1 At s + + Vector 107 Occ=0.000000D+00 E= 4.138162D-01 + MO Center= 1.3D-08, 2.1D-09, 2.5D-06, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 -0.114140 -0.447131 1 At d -2 45 0.447131 -0.114139 1 At d 2 + 110 -0.114139 -0.447128 2 At d -2 114 0.447128 -0.114139 2 At d 2 + 64 -0.085899 -0.336503 1 At f -2 68 0.336503 -0.085899 1 At f 2 + 133 0.085899 0.336503 2 At f -2 137 -0.336503 0.085899 2 At f 2 + 51 0.060400 0.236613 1 At d -2 55 -0.236613 0.060400 1 At d 2 + + Vector 108 Occ=0.000000D+00 E= 4.138162D-01 + MO Center= -3.7D-09, -4.0D-09, 1.0D-07, r^2= 1.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 179 0.317986 -0.334424 1 At d -2 183 -0.334424 -0.317986 1 At d 2 + 248 0.317983 -0.334421 2 At d -2 252 -0.334421 -0.317983 2 At d 2 + 202 0.239310 -0.251681 1 At f -2 206 -0.251681 -0.239310 1 At f 2 + 271 -0.239310 0.251681 2 At f -2 275 0.251681 0.239310 2 At f 2 + 189 -0.168272 0.176970 1 At d -2 193 0.176970 0.168272 1 At d 2 + + Vector 109 Occ=0.000000D+00 E= 4.179880D-01 + MO Center= -2.5D-09, -2.4D-09, 2.0D-06, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 0.562045 -0.000008 1 At d 2 41 0.000008 0.562045 1 At d -2 + 114 0.562043 -0.000008 2 At d 2 110 0.000008 0.562043 2 At d -2 + 68 0.310759 -0.000005 1 At f 2 64 0.000005 0.310759 1 At f -2 + 137 -0.310759 0.000005 2 At f 2 133 -0.000005 -0.310759 2 At f -2 + 55 -0.307854 0.000005 1 At d 2 51 -0.000005 -0.307854 1 At d -2 + + Vector 110 Occ=0.000000D+00 E= 4.179880D-01 + MO Center= -9.8D-10, -7.3D-10, 3.6D-08, r^2= 6.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 183 -0.338683 -0.448541 1 At d 2 179 -0.448541 0.338683 1 At d -2 + 252 -0.338681 -0.448539 2 At d 2 248 -0.448539 0.338681 2 At d -2 + 206 -0.187261 -0.248002 1 At f 2 202 -0.248002 0.187261 1 At f -2 + 275 0.187260 0.248002 2 At f 2 271 0.248002 -0.187260 2 At f -2 + 193 0.185510 0.245683 1 At d 2 189 0.245683 -0.185510 1 At d -2 + + Vector 111 Occ=0.000000D+00 E= 4.214517D-01 + MO Center= -6.4D-09, -1.0D-08, -2.4D-06, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 110 -0.711584 -0.231342 2 At d -2 114 0.231342 -0.711584 2 At d 2 + 41 0.711582 0.231341 1 At d -2 45 -0.231341 0.711582 1 At d 2 + 120 0.594219 0.193186 2 At d -2 124 -0.193186 0.594219 2 At d 2 + 51 -0.594218 -0.193185 1 At d -2 55 0.193185 -0.594218 1 At d 2 + 248 -0.062580 -0.305486 2 At d -2 252 -0.305486 0.062580 2 At d 2 + + Vector 112 Occ=0.000000D+00 E= 4.214517D-01 + MO Center= 4.6D-09, 2.5D-09, -4.0D-07, r^2= 6.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 248 0.730159 -0.163522 2 At d -2 252 -0.163522 -0.730159 2 At d 2 + 179 -0.730156 0.163521 1 At d -2 183 0.163521 0.730156 1 At d 2 + 258 -0.609730 0.136551 2 At d -2 262 0.136551 0.609730 2 At d 2 + 189 0.609729 -0.136551 1 At d -2 193 -0.136551 -0.609729 1 At d 2 + 110 -0.090981 0.298263 2 At d -2 114 -0.298263 -0.090981 2 At d 2 + + Vector 113 Occ=0.000000D+00 E= 4.249347D-01 + MO Center= -1.3D-09, 1.6D-09, -2.1D-08, r^2= 7.4D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 155 1.961054 0.087666 1 At py 154 -0.087666 1.961054 1 At px + 223 -0.087666 1.961050 2 At px 224 1.961050 0.087666 2 At py + 149 -1.696128 -0.075823 1 At py 148 0.075823 -1.696128 1 At px + 217 0.075823 -1.696125 2 At px 218 -1.696125 -0.075823 2 At py + 146 -0.538424 -0.024069 1 At py 145 0.024069 -0.538424 1 At px + + Vector 114 Occ=0.000000D+00 E= 4.249347D-01 + MO Center= 1.7D-08, 1.5D-08, 1.4D-06, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 -0.668643 1.845625 1 At py 16 1.845625 0.668643 1 At px + 85 1.845622 0.668642 2 At px 86 -0.668642 1.845622 2 At py + 11 0.578314 -1.596293 1 At py 10 -1.596293 -0.578314 1 At px + 79 -1.596291 -0.578313 2 At px 80 0.578313 -1.596291 2 At py + 8 0.183582 -0.506733 1 At py 7 -0.506733 -0.183582 1 At px + + Vector 115 Occ=0.000000D+00 E= 4.313117D-01 + MO Center= -3.1D-09, -3.0D-09, -1.9D-06, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 110 0.000000 0.802792 2 At d -2 114 0.802792 0.000000 2 At d 2 + 45 -0.802790 0.000000 1 At d 2 41 0.000000 -0.802790 1 At d -2 + 120 0.000000 -0.656264 2 At d -2 124 -0.656264 0.000000 2 At d 2 + 55 0.656262 0.000000 1 At d 2 51 0.000000 0.656262 1 At d -2 + 252 -0.205322 -0.083201 2 At d 2 248 -0.083201 0.205322 2 At d -2 + + Vector 116 Occ=0.000000D+00 E= 4.313117D-01 + MO Center= -1.9D-09, -1.9D-09, -1.5D-07, r^2= 3.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 248 0.301490 -0.744028 2 At d -2 252 0.744028 0.301490 2 At d 2 + 183 -0.744027 -0.301490 1 At d 2 179 -0.301490 0.744027 1 At d -2 + 258 -0.246461 0.608226 2 At d -2 262 -0.608226 -0.246461 2 At d 2 + 193 0.608225 0.246461 1 At d 2 189 0.246461 -0.608225 1 At d -2 + 114 0.221539 -0.000002 2 At d 2 110 0.000002 0.221539 2 At d -2 + + Vector 117 Occ=0.000000D+00 E= 4.364977D-01 + MO Center= -1.7D-08, -1.8D-08, 7.6D-07, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 63 -0.475357 0.137704 1 At f -3 69 -0.137704 -0.475357 1 At f 3 + 132 -0.475357 0.137704 2 At f -3 138 -0.137704 -0.475357 2 At f 3 + + Vector 118 Occ=0.000000D+00 E= 4.364977D-01 + MO Center= 2.0D-15, 5.7D-16, -3.0D-15, r^2= 1.6D-11 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 201 0.000000 0.494901 1 At f -3 207 0.494901 0.000000 1 At f 3 + 270 0.000000 0.494900 2 At f -3 276 0.494900 0.000000 2 At f 3 + + Vector 119 Occ=0.000000D+00 E= 4.376378D-01 + MO Center= -1.5D-08, -1.5D-08, 7.6D-07, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 69 -0.412174 -0.273831 1 At f 3 63 0.273830 -0.412174 1 At f -3 + 138 -0.412174 -0.273830 2 At f 3 132 0.273830 -0.412174 2 At f -3 + + Vector 120 Occ=0.000000D+00 E= 4.376378D-01 + MO Center= -1.5D-11, -1.8D-11, -6.7D-10, r^2= 1.4D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 207 -0.494844 0.000000 1 At f 3 201 0.000000 0.494844 1 At f -3 + 276 -0.494844 0.000000 2 At f 3 270 0.000000 0.494844 2 At f -3 + + Vector 121 Occ=0.000000D+00 E= 4.470781D-01 + MO Center= -3.1D-10, -7.2D-10, -4.8D-09, r^2= 1.2D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 224 2.072258 0.085447 2 At py 223 -0.085447 2.072258 2 At px + 154 0.085447 -2.072255 1 At px 155 -2.072255 -0.085447 1 At py + 218 -1.669291 -0.068831 2 At py 217 0.068831 -1.669291 2 At px + 148 -0.068831 1.669288 1 At px 149 1.669288 0.068831 1 At py + 214 0.022226 -0.539020 2 At px 215 -0.539020 -0.022226 2 At py + + Vector 122 Occ=0.000000D+00 E= 4.470781D-01 + MO Center= 1.0D-08, 1.2D-08, -1.1D-06, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 86 0.804760 -1.911522 2 At py 85 -1.911522 -0.804760 2 At px + 16 1.911519 0.804759 1 At px 17 -0.804759 1.911519 1 At py + 80 -0.648268 1.539811 2 At py 79 1.539811 0.648268 2 At px + 10 -1.539809 -0.648267 1 At px 11 0.648267 -1.539809 1 At py + 76 0.497210 0.209328 2 At px 77 -0.209328 0.497210 2 At py + + Vector 123 Occ=0.000000D+00 E= 4.539350D-01 + MO Center= 2.2D-09, 4.5D-09, -2.6D-08, r^2= 6.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 18 -0.212035 1.463895 1 At pz 87 0.212035 -1.463894 2 At pz + 156 0.302996 1.300319 1 At pz 225 -0.302996 -1.300318 2 At pz + 5 0.164887 -1.138385 1 At s 74 0.164887 -1.138383 2 At s + 12 0.154519 -1.066802 1 At pz 81 -0.154519 1.066801 2 At pz + 143 -0.235622 -1.011182 1 At s 212 -0.235622 -1.011180 2 At s + + Vector 124 Occ=0.000000D+00 E= 4.539350D-01 + MO Center= 5.3D-09, 5.7D-09, -3.2D-08, r^2= 8.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 156 0.848199 1.211819 1 At pz 225 -0.848199 -1.211818 2 At pz + 18 -0.314659 -1.297546 1 At pz 87 0.314659 1.297545 2 At pz + 143 -0.659595 -0.942361 1 At s 212 -0.659594 -0.942359 2 At s + 150 -0.618119 -0.883103 1 At pz 219 0.618118 0.883103 2 At pz + 5 0.244692 1.009026 1 At s 74 0.244691 1.009024 2 At s + + Vector 125 Occ=0.000000D+00 E= 4.798813D-01 + MO Center= 3.3D-11, 1.1D-11, 8.7D-09, r^2= 3.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 190 -1.169448 -0.000099 1 At d -1 192 0.000100 -1.169448 1 At d 1 + 259 -1.169448 -0.000099 2 At d -1 261 0.000100 -1.169448 2 At d 1 + 167 0.829961 0.000070 1 At py 166 0.000071 -0.829961 1 At px + 236 -0.829961 -0.000070 2 At py 235 -0.000071 0.829961 2 At px + 180 0.778339 0.000066 1 At d -1 182 -0.000066 0.778339 1 At d 1 + + Vector 126 Occ=0.000000D+00 E= 4.798813D-01 + MO Center= -2.6D-09, 4.9D-09, 1.2D-06, r^2= 4.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 0.126747 1.162559 1 At d -1 54 1.162559 -0.126747 1 At d 1 + 121 0.126747 1.162559 2 At d -1 123 1.162559 -0.126747 2 At d 1 + 29 -0.089952 -0.825072 1 At py 28 0.825072 -0.089953 1 At px + 98 0.089953 0.825072 2 At py 97 -0.825072 0.089953 2 At px + 42 -0.084358 -0.773754 1 At d -1 44 -0.773754 0.084358 1 At d 1 + + Vector 127 Occ=0.000000D+00 E= 4.824855D-01 + MO Center= 1.2D-16, -3.0D-17, 3.4D-16, r^2= 8.8D-14 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 276 -0.509722 0.000000 2 At f 3 270 0.000000 -0.509722 2 At f -3 + 207 0.509721 0.000000 1 At f 3 201 0.000000 0.509721 1 At f -3 + + Vector 128 Occ=0.000000D+00 E= 4.824855D-01 + MO Center= -1.1D-08, -1.2D-08, -7.6D-07, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 132 0.438761 0.259433 2 At f -3 138 -0.259433 0.438760 2 At f 3 + 63 -0.438760 -0.259432 1 At f -3 69 0.259433 -0.438760 1 At f 3 + + Vector 129 Occ=0.000000D+00 E= 4.834819D-01 + MO Center= -4.6D-13, -4.7D-13, 1.6D-12, r^2= 6.9D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 270 0.000000 -0.509722 2 At f -3 276 0.509722 0.000000 2 At f 3 + 201 0.000000 0.509721 1 At f -3 207 -0.509721 0.000000 1 At f 3 + + Vector 130 Occ=0.000000D+00 E= 4.834819D-01 + MO Center= -9.4D-09, -1.0D-08, -7.6D-07, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 138 0.274169 -0.429706 2 At f 3 132 0.429706 0.274169 2 At f -3 + 69 -0.274169 0.429706 1 At f 3 63 -0.429706 -0.274169 1 At f -3 + + Vector 131 Occ=0.000000D+00 E= 4.839752D-01 + MO Center= -1.8D-10, -2.6D-10, 3.6D-09, r^2= 2.0D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 192 0.010216 1.210603 1 At d 1 190 -1.210603 0.010217 1 At d -1 + 261 0.010216 1.210603 2 At d 1 259 -1.210603 0.010217 2 At d -1 + 235 -0.007407 -0.877760 2 At px 236 -0.877760 0.007408 2 At py + 166 0.007407 0.877760 1 At px 167 0.877760 -0.007408 1 At py + 182 -0.006806 -0.806514 1 At d 1 180 0.806514 -0.006806 1 At d -1 + + Vector 132 Occ=0.000000D+00 E= 4.839752D-01 + MO Center= 4.9D-09, 2.8D-10, 1.2D-06, r^2= 5.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 0.143753 -1.202081 1 At d 1 52 -1.202081 -0.143754 1 At d -1 + 123 0.143753 -1.202081 2 At d 1 121 -1.202081 -0.143754 2 At d -1 + 97 -0.104230 0.871581 2 At px 98 -0.871581 -0.104230 2 At py + 28 0.104230 -0.871581 1 At px 29 0.871581 0.104230 1 At py + 44 -0.095770 0.800837 1 At d 1 42 0.800837 0.095770 1 At d -1 + + Vector 133 Occ=0.000000D+00 E= 5.065272D-01 + MO Center= -1.3D-11, -8.5D-12, -2.2D-09, r^2= 5.1D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 6 -0.016045 1.495233 1 At s 75 0.016045 -1.495233 2 At s + 87 0.007939 -0.739848 2 At pz 18 0.007939 -0.739847 1 At pz + 30 0.007188 -0.669881 1 At pz 99 0.007188 -0.669880 2 At pz + 249 -0.517647 -0.005554 2 At d -1 251 0.005555 -0.517646 2 At d 1 + 180 0.517645 0.005554 1 At d -1 182 -0.005555 0.517645 1 At d 1 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 2 2 1 2 7 8 9 10 + overlap 0.998 1.117 0.069 0.112 0.020 0.014 0.938 0.938 0.943 0.916 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 7 8 9 79 80 12 10 11 + overlap 0.916 0.478 0.010 0.010 0.011 0.016 0.016 0.037 0.005 0.005 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 12 10 11 12 10 11 12 79 80 12 + overlap 0.003 0.014 0.014 0.008 0.051 0.051 0.024 0.013 0.013 0.015 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 31 32 33 34 35 + overlap 0.991 0.992 0.992 0.992 0.991 0.009 0.010 0.010 0.010 0.009 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 31 80 81 79 35 31 32 33 34 35 + overlap 0.001 0.021 0.022 0.021 0.001 0.002 0.003 0.003 0.003 0.002 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 31 11 71 10 35 10 31 11 12 10 + overlap 0.000 0.005 0.004 0.005 0.000 0.000 0.001 0.006 0.012 0.006 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 35 11 10 31 11 81 10 35 11 70 + overlap 0.001 0.000 0.000 0.000 0.005 0.003 0.005 0.000 0.000 0.998 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 71 71 70 71 76 77 78 79 80 + overlap 1.117 0.069 0.112 0.020 0.014 0.938 0.938 0.943 0.916 0.916 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 76 77 78 10 11 81 79 80 81 + overlap 0.478 0.010 0.010 0.011 0.016 0.016 0.037 0.005 0.005 0.003 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 79 80 81 79 80 81 10 11 81 100 + overlap 0.014 0.014 0.008 0.051 0.051 0.024 0.013 0.013 0.015 0.991 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 101 102 103 104 100 101 102 103 104 100 + overlap 0.992 0.992 0.992 0.991 0.009 0.010 0.010 0.010 0.009 0.001 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 11 12 10 104 100 101 102 103 104 100 + overlap 0.021 0.022 0.021 0.001 0.002 0.003 0.003 0.003 0.002 0.000 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 80 2 79 104 79 100 80 81 79 104 + overlap 0.005 0.004 0.005 0.000 0.000 0.001 0.006 0.012 0.006 0.001 + + + alpha 131 132 133 134 135 136 137 138 + beta 80 79 100 80 12 79 104 80 + overlap 0.000 0.000 0.000 0.005 0.003 0.005 0.000 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.3747 (Exact = 0.0000) + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -25.000000 -25.000000 50.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000003 -0.000001 -0.000001 0.000000 + + 2 2 0 0 -47.385079 -23.692540 -23.692540 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -47.385079 -23.692540 -23.692540 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -41.492658 -230.743039 -230.743039 419.993419 + + +------------------------------------------------------------ +EAF file 0: "./at2-sodft.aoints.0" size=16777216 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 71 38 0 1153 1153 + data(b): 3.72e+07 1.99e+07 0.00e+00 6.05e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 198 records with 0 large values + + + Task times cpu: 143.0s wall: 150.2s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1095 1095 2.39e+04 1.68e+04 1.57e+04 0 0 1747 +number of processes/call 1.49e+00 1.48e+00 1.01e+00 0.00e+00 0.00e+00 +bytes total: 2.86e+08 1.63e+08 1.21e+08 0.00e+00 0.00e+00 1.40e+04 +bytes remote: 8.64e+07 8.75e+07 4.99e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 11693016 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 46 56 + current total bytes 0 0 + maximum total bytes 21334192 59980984 + maximum total K-bytes 21335 59981 + maximum total M-bytes 22 60 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan , A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. S mith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I . Fann, + H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski , T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 143.0s wall: 150.5s