From 76cc05f7cd0409c19ac966860f7489f10749a964 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 24 Jul 2018 17:59:14 +0200 Subject: [PATCH] Save MRCC WF --- configure | 2 +- data/basis/ncsu-vdz | 1303 ++++++++++++ data/basis/ncsu-vtz | 1960 ++++++++++++++++++ data/pseudo/ncsu | 183 ++ plugins/MRCC_Utils/mrcc_utils.irp.f | 2 +- plugins/mrcepa0/dressing.irp.f | 137 +- plugins/mrcepa0/save_mrcc_wavefunction.irp.f | 50 + src/Determinants/determinants.irp.f | 1 + src/Determinants/spindeterminants.irp.f | 5 +- 9 files changed, 3635 insertions(+), 8 deletions(-) create mode 100644 data/basis/ncsu-vdz create mode 100644 data/basis/ncsu-vtz create mode 100644 data/pseudo/ncsu create mode 100644 plugins/mrcepa0/save_mrcc_wavefunction.irp.f diff --git a/configure b/configure index b034f570..99a98261 100755 --- a/configure +++ b/configure @@ -138,7 +138,7 @@ ezfio = Info( default_path=join(QP_ROOT_INSTALL, "EZFIO")) zeromq = Info( - url='https://github.com/zeromq/libzmq/archive/v4.2.5.tar.gz' + url='https://github.com/zeromq/libzmq/archive/v4.2.5.tar.gz', description=' ZeroMQ', default_path=join(QP_ROOT_LIB, "libzmq.a")) diff --git a/data/basis/ncsu-vdz b/data/basis/ncsu-vdz new file mode 100644 index 00000000..7ae71203 --- /dev/null +++ b/data/basis/ncsu-vdz @@ -0,0 +1,1303 @@ +CARBON +S 9 1.00 +1 13.073594 0.0051583 +2 6.541187 0.0603424 +3 4.573411 -0.1978471 +4 1.637494 -0.0810340 +5 0.819297 0.2321726 +6 0.409924 0.2914643 +7 0.231300 0.4336405 +8 0.102619 0.2131940 +9 0.051344 0.0049848 +S 1 1.00 +1 0.127852 1.000000 +P 9 1.00 +1 9.934169 0.0209076 +2 3.886955 0.0572698 +3 1.871016 0.1122682 +4 0.935757 0.2130082 +5 0.468003 0.2835815 +6 0.239473 0.3011207 +7 0.117063 0.2016934 +8 0.058547 0.0453575 +9 0.029281 0.0029775 +P 1 1.00 +1 0.149161 1.000000 +D 1 1.00 +1 0.561160 1.000000 + +CHLORINE +S 10 1.000 + 1 0.122096 0.175451 + 2 0.289394 0.607210 + 3 0.657228 0.465346 + 4 1.167709 -0.079460 + 5 2.719209 -0.339622 + 6 5.564288 0.092975 + 7 11.667080 -0.010906 + 8 25.009418 -0.000807 + 9 53.798061 -0.000189 +10 99.938947 0.000063 +S 1 1.000 +1 0.116260 1.000 +P 10 1.000 + 1 0.075272 0.093475 + 2 0.177298 0.343672 + 3 0.389880 0.404212 + 4 0.775457 0.251867 + 5 1.391339 0.073840 + 6 3.017894 -0.068164 + 7 6.140684 0.014679 + 8 12.639835 0.000722 + 9 26.439040 -0.001040 + 10 52.945707 -0.000037 +P 1 1.000 +1 0.163092 1.000 +D 1 1.000 +1 0.636871 1.000 + +COBALT +S 13 1.000 +1 90.138338 0.000870 +2 46.360154 -0.012889 +3 23.733997 0.114398 +4 14.381697 -0.098019 +5 8.774183 -0.352394 +6 4.485868 -0.094570 +7 2.536663 0.500662 +8 1.239271 0.608796 +9 0.599131 0.189026 +10 0.224507 0.005508 +11 0.124709 -0.000242 +12 0.060740 -0.000070 +13 0.028274 0.000031 +S 13 1.000 +1 90.138338 -0.000171 +2 46.360154 0.002859 +3 23.733997 -0.027465 +4 14.381697 0.026028 +5 8.774183 0.087563 +6 4.485868 0.018143 +7 2.536663 -0.134608 +8 1.239271 -0.233508 +9 0.599131 -0.163697 +10 0.224507 0.120841 +11 0.124709 0.394955 +12 0.060740 0.509928 +13 0.028274 0.150457 +S 13 1.000 +1 90.138338 -0.000093 +2 46.360154 0.004385 +3 23.733997 -0.052442 +4 14.381697 0.044798 +5 8.774183 0.213744 +6 4.485868 -0.005708 +7 2.536663 -0.327530 +8 1.239271 -0.679295 +9 0.599131 0.252601 +10 0.224507 1.215183 +11 0.124709 0.250644 +12 0.060740 -0.593655 +13 0.028274 -0.588728 +S 1 1.000 +1 0.028274 1.0 +S 1 1.000 +1 0.014 1.0 +P 13 1.000 +1 139.014951 0.000085 +2 71.647198 -0.000721 +3 37.453971 0.006545 +4 20.948358 -0.009990 +5 13.091607 -0.084075 +6 6.797915 0.009770 +7 3.804866 0.282493 +8 1.960048 0.436288 +9 1.003909 0.313331 +10 0.508607 0.089041 +11 0.234227 0.007472 +12 0.083922 0.000983 +13 0.040103 0.000275 +P 13 1.000 +1 139.014951 0.000025 +2 71.647198 -0.000075 +3 37.453971 -0.000603 +4 20.948358 0.000027 +5 13.091607 0.022667 +6 6.797915 -0.011149 +7 3.804866 -0.056513 +8 1.960048 -0.127222 +9 1.003909 -0.059476 +10 0.508607 -0.037982 +11 0.234227 0.352856 +12 0.083922 0.508744 +13 0.040103 0.292061 +P 13 1.000 +1 139.014951 -0.000240 +2 71.647198 0.001541 +3 37.453971 -0.009509 +4 20.948358 0.025569 +5 13.091607 0.060650 +6 6.797915 -0.016616 +7 3.804866 -0.429847 +8 1.960048 -0.412446 +9 1.003909 0.088445 +10 0.508607 1.072784 +11 0.234227 0.014565 +12 0.083922 -0.720502 +13 0.040103 -0.024392 +P 1 1.000 +1 0.040103 1.0 +P 1 1.000 +1 0.019 1.0 +D 11 1.000 +1 160.454443 0.000034 +2 52.961426 0.006240 +3 27.614188 0.034177 +4 12.737767 0.082700 +5 6.178095 0.177253 +6 3.025327 0.264353 +7 1.472888 0.292424 +8 0.714500 0.249507 +9 0.348985 0.171514 +10 0.173869 0.082044 +11 0.086676 0.040249 +D 11 1.000 +1 160.454443 -0.000033 +2 52.961426 -0.007451 +3 27.614188 -0.039607 +4 12.737767 -0.100623 +5 6.178095 -0.216952 +6 3.025327 -0.284736 +7 1.472888 -0.128478 +8 0.714500 0.176611 +9 0.348985 0.374429 +10 0.173869 0.291413 +11 0.086676 0.196435 +D 1 1.000 +1 0.086676 1.0 +D 1 1.000 +1 0.043 1.0 +F 1 1.000 +1 0.557366 1.0 +F 1 1.000 +1 2.011165 1.0 + +CHROMIUM +S 13 1.000 +1 73.977737 0.000864 +2 37.684349 -0.011595 +3 19.278723 0.090467 +4 12.130763 -0.024837 +5 7.453002 -0.330407 +6 3.756296 -0.200598 +7 2.084137 0.449766 +8 0.993314 0.647575 +9 0.483094 0.229025 +10 0.225854 0.009217 +11 0.115338 0.001132 +12 0.052134 -0.000367 +13 0.023679 0.000092 +S 13 1.000 +1 73.977737 -0.000183 +2 37.684349 0.002704 +3 19.278723 -0.022650 +4 12.130763 0.007181 +5 7.453002 0.087705 +6 3.756296 0.047616 +7 2.084137 -0.125672 +8 0.993314 -0.244571 +9 0.483094 -0.198419 +10 0.225854 0.030889 +11 0.115338 0.423935 +12 0.052134 0.576941 +13 0.023679 0.148323 +S 13 1.000 +1 73.977737 -0.000327 +2 37.684349 0.005309 +3 19.278723 -0.046905 +4 12.130763 0.015411 +5 7.453002 0.191697 +6 3.756296 0.099759 +7 2.084137 -0.338994 +8 0.993314 -0.695806 +9 0.483094 -0.007315 +10 0.225854 1.118599 +11 0.115338 0.717257 +12 0.052134 -0.868565 +13 0.023679 -0.467186 +S 1 1.000 +1 0.023679 1.0 +S 1 1.000 +1 0.011 1.0 +P 13 1.000 +1 101.951240 0.000088 +2 52.309865 -0.000747 +3 27.142574 0.007135 +4 15.066862 -0.014702 +5 9.693669 -0.073353 +6 4.985710 0.012007 +7 2.761266 0.283117 +8 1.417673 0.440786 +9 0.728201 0.306775 +10 0.378189 0.081804 +11 0.189359 0.008839 +12 0.072301 0.001022 +13 0.037471 0.000325 +P 13 1.000 +1 101.951240 0.000028 +2 52.309865 -0.000085 +3 27.142574 -0.000751 +4 15.066862 0.000844 +5 9.693669 0.022656 +6 4.985710 -0.012781 +7 2.761266 -0.062386 +8 1.417673 -0.143581 +9 0.728201 -0.062281 +10 0.378189 -0.054471 +11 0.189359 0.377135 +12 0.072301 0.471633 +13 0.037471 0.311624 +P 13 1.000 +1 101.951240 -0.000137 +2 52.309865 0.000932 +3 27.142574 -0.006845 +4 15.066862 0.019831 +5 9.693669 0.043647 +6 4.985710 -0.019289 +7 2.761266 -0.281187 +8 1.417673 -0.370298 +9 0.728201 -0.199873 +10 0.378189 1.028552 +11 0.189359 0.423711 +12 0.072301 -0.800926 +13 0.037471 -0.141910 +P 1 1.000 +1 0.037471 1.0 +P 1 1.000 +1 0.018 1.0 +D 11 1.000 +1 120.683729 -0.000006 +2 42.646591 0.003111 +3 21.154405 0.028641 +4 9.708242 0.076222 +5 4.614990 0.170595 +6 2.243726 0.266908 +7 1.086491 0.311039 +8 0.524700 0.267312 +9 0.255752 0.163336 +10 0.121497 0.062782 +11 0.054339 0.007872 +D 11 1.000 +1 120.683729 0.000017 +2 42.646591 -0.003576 +3 21.154405 -0.031476 +4 9.708242 -0.087583 +5 4.614990 -0.195740 +6 2.243726 -0.270132 +7 1.086491 -0.170034 +8 0.524700 0.143412 +9 0.255752 0.408687 +10 0.121497 0.370257 +11 0.054339 0.123112 +D 1 1.000 +1 0.054339 1.0 +D 1 1.000 +1 0.026 1.0 +F 1 1.000 +1 0.311720 1.0 +F 1 1.000 +1 1.112997 1.0 + +FLUORINE +S 9 +1 71.1739093 -0.0000571 +2 33.3990384 0.0003627 +3 15.6728186 0.0095329 +4 7.35462020 -0.1270651 +5 3.45122590 0.0115271 +6 1.61952080 0.2905840 +7 0.75997570 0.4485667 +8 0.35662590 0.3123056 +9 0.16735010 0.0656252 +S 1 +1 0.344569 1.000000 +P 9 +1 27.8630509 0.0037577 +2 13.6624747 0.0434953 +3 6.69931000 0.0930502 +4 3.28496520 0.1772930 +5 1.61076240 0.2617590 +6 0.78982740 0.2896868 +7 0.38728700 0.2433414 +8 0.18990380 0.1254957 +9 0.09311810 0.0268434 +P 1 +1 0.364831 1.000000 +D 1 +1 1.722479 1.000000 + +IRON +S 13 1.000 +1 84.322332 0.000785 +2 44.203528 -0.012781 +3 23.288963 0.104635 +4 13.385163 -0.119385 +5 7.518052 -0.339804 +6 4.101835 -0.049994 +7 2.253571 0.476955 +8 1.134924 0.593222 +9 0.561550 0.200151 +10 0.201961 0.008591 +11 0.108698 -0.002188 +12 0.053619 0.000677 +13 0.025823 -0.000144 +S 13 1.000 +1 84.322332 -0.000162 +2 44.203528 0.002921 +3 23.288963 -0.025466 +4 13.385163 0.031182 +5 7.518052 0.086849 +6 4.101835 0.006846 +7 2.253571 -0.131856 +8 1.134924 -0.227746 +9 0.561550 -0.173079 +10 0.201961 0.136142 +11 0.108698 0.434013 +12 0.053619 0.477555 +13 0.025823 0.128804 +S 13 1.000 +1 84.322332 0.000002 +2 44.203528 0.004103 +3 23.288963 -0.046840 +4 13.385163 0.052833 +5 7.518052 0.218094 +6 4.101835 -0.044999 +7 2.253571 -0.287386 +8 1.134924 -0.713220 +9 0.561550 0.249174 +10 0.201961 1.299872 +11 0.108698 0.192119 +12 0.053619 -0.658616 +13 0.025823 -0.521047 +S 1 1.000 +1 0.025823 1.0 +S 1 1.000 +1 0.012 1.0 +P 13 1.000 +1 125.092775 0.000056 +2 65.211589 -0.000572 +3 34.437599 0.007388 +4 18.930704 -0.028481 +5 10.873415 -0.063005 +6 6.012172 0.024855 +7 3.372205 0.277474 +8 1.768641 0.425386 +9 0.914516 0.314145 +10 0.460895 0.090422 +11 0.204490 0.006977 +12 0.074741 0.001154 +13 0.035671 0.000303 +P 13 1.000 +1 125.092775 0.000025 +2 65.211589 -0.000070 +3 34.437599 -0.001042 +4 18.930704 0.005127 +5 10.873415 0.018404 +6 6.012172 -0.014692 +7 3.372205 -0.061307 +8 1.768641 -0.128638 +9 0.914516 -0.070637 +10 0.460895 -0.016314 +11 0.204490 0.380702 +12 0.074741 0.523071 +13 0.035671 0.235765 +P 13 1.000 +1 125.092775 -0.000197 +2 65.211589 0.001251 +3 34.437599 -0.009154 +4 18.930704 0.038201 +5 10.873415 0.043097 +6 6.012172 -0.029475 +7 3.372205 -0.426996 +8 1.768641 -0.394840 +9 0.914516 0.077230 +10 0.460895 1.119881 +11 0.204490 -0.066494 +12 0.074741 -0.721583 +13 0.035671 -0.005695 +P 1 1.000 +1 0.035671 1.0 +P 1 1.000 +1 0.017 1.0 +D 11 1.000 +1 152.736742 0.000029 +2 50.772485 0.005238 +3 26.253589 0.029325 +4 12.137022 0.074901 +5 5.853719 0.163411 +6 2.856224 0.251057 +7 1.386132 0.287603 +8 0.670802 0.251862 +9 0.330280 0.186736 +10 0.170907 0.093570 +11 0.086794 0.073811 +D 11 1.000 +1 152.736742 -0.000026 +2 50.772485 -0.006329 +3 26.253589 -0.034398 +4 12.137022 -0.091765 +5 5.853719 -0.201592 +6 2.856224 -0.283930 +7 1.386132 -0.161981 +8 0.670802 0.128822 +9 0.330280 0.360160 +10 0.170907 0.277592 +11 0.086794 0.261403 +D 1 1.000 +1 0.086794 1.0 +D 1 1.000 +1 0.04 1.0 +F 1 1.000 +1 0.463696 1.0 +F 1 1.000 +1 1.696126 1.0 + +MANGANESE +S 13 1.000 +1 76.015816 0.000992 +2 39.287425 -0.014765 +3 20.413997 0.120351 +4 12.220632 -0.123547 +5 7.180198 -0.319950 +6 3.850598 -0.106021 +7 2.142243 0.472317 +8 1.049440 0.620499 +9 0.508652 0.204890 +10 0.192102 0.005983 +11 0.108912 -0.000130 +12 0.053405 -0.000175 +13 0.025223 0.000059 +S 13 1.000 +1 76.015816 -0.000199 +2 39.287425 0.003344 +3 20.413997 -0.029317 +4 12.220632 0.031960 +5 7.180198 0.083084 +6 3.850598 0.021364 +7 2.142243 -0.129827 +8 1.049440 -0.238808 +9 0.508652 -0.180485 +10 0.192102 0.109481 +11 0.108912 0.404375 +12 0.053405 0.517748 +13 0.025223 0.148273 +S 13 1.000 +1 76.015816 -0.000091 +2 39.287425 0.005358 +3 20.413997 -0.058289 +4 12.220632 0.056077 +5 7.180198 0.227722 +6 3.850598 -0.008293 +7 2.142243 -0.320247 +8 1.049440 -0.812449 +9 0.508652 0.324723 +10 0.192102 1.446872 +11 0.108912 0.022988 +12 0.053405 -0.677035 +13 0.025223 -0.454415 +S 1 1.000 +1 0.025223 1.0 +S 1 1.000 +1 0.012 1.0 +P 13 1.000 +1 113.478683 0.000103 +2 58.149046 -0.000896 +3 30.029824 0.008851 +4 16.750395 -0.019576 +5 10.714033 -0.069249 +6 5.558478 0.011297 +7 3.080496 0.282218 +8 1.582818 0.438781 +9 0.810731 0.309937 +10 0.413383 0.083951 +11 0.195719 0.007553 +12 0.072184 0.001106 +13 0.035923 0.000285 +P 13 1.000 +1 113.478683 0.000021 +2 58.149046 -0.000034 +3 30.029824 -0.001184 +4 16.750395 0.002162 +5 10.714033 0.020978 +6 5.558478 -0.011826 +7 3.080496 -0.062380 +8 1.582818 -0.137615 +9 0.810731 -0.065755 +10 0.413383 -0.033911 +11 0.195719 0.382515 +12 0.072184 0.508959 +13 0.035923 0.257840 +P 13 1.000 +1 113.478683 -0.000200 +2 58.149046 0.001371 +3 30.029824 -0.010181 +4 16.750395 0.030762 +5 10.714033 0.045983 +6 5.558478 -0.017031 +7 3.080496 -0.397037 +8 1.582818 -0.418005 +9 0.810731 0.073119 +10 0.413383 1.095819 +11 0.195719 0.003833 +12 0.072184 -0.756970 +13 0.035923 -0.040676 +P 1 1.000 +1 0.035923 1.0 +P 1 1.000 +1 0.017 1.0 +D 11 1.000 +1 132.688043 0.000030 +2 45.257740 0.005308 +3 23.264934 0.029187 +4 10.604446 0.076880 +5 5.075071 0.168742 +6 2.470085 0.256971 +7 1.206045 0.289895 +8 0.590669 0.257087 +9 0.292045 0.181613 +10 0.149158 0.089726 +11 0.076548 0.034455 +D 11 1.000 +1 132.688043 -0.000021 +2 45.257740 -0.005463 +3 23.264934 -0.029079 +4 10.604446 -0.079946 +5 5.075071 -0.174638 +6 2.470085 -0.253480 +7 1.206045 -0.173991 +8 0.590669 0.045744 +9 0.292045 0.346287 +10 0.149158 0.263668 +11 0.076548 0.370832 +D 1 1.000 +1 0.076548 1.0 +D 1 1.000 +1 0.03 1.0 +F 1 1.000 +1 0.374592 1.0 +F 1 1.000 +1 1.361579 1.0 + +NICKEL +S 13 1.000 +1 97.609231 0.000688 +2 51.795589 -0.014336 +3 27.566909 0.121035 +4 15.531444 -0.144503 +5 8.990857 -0.360791 +6 4.804810 -0.003243 +7 2.574616 0.497736 +8 1.332789 0.552240 +9 0.678890 0.196852 +10 0.231285 0.010794 +11 0.120013 -0.003782 +12 0.057871 0.001393 +13 0.027793 -0.000334 +S 13 1.000 +1 97.609231 -0.000136 +2 51.795589 0.003181 +3 27.566909 -0.028405 +4 15.531444 0.036601 +5 8.990857 0.086336 +6 4.804810 -0.001113 +7 2.574616 -0.136410 +8 1.332789 -0.206882 +9 0.678890 -0.163365 +10 0.231285 0.143310 +11 0.120013 0.450561 +12 0.057871 0.458900 +13 0.027793 0.116636 +S 13 1.000 +1 97.609231 -0.000144 +2 51.795589 0.003299 +3 27.566909 -0.029379 +4 15.531444 0.038039 +5 8.990857 0.088752 +6 4.804810 -0.001605 +7 2.574616 -0.142926 +8 1.332789 -0.206444 +9 0.678890 -0.160922 +10 0.231285 0.137129 +11 0.120013 0.452051 +12 0.057871 0.453964 +13 0.027793 0.122926 +S 1 1.000 +1 0.027793 1.0 +S 1 1.000 +1 0.013 1.0 +P 13 1.000 +1 148.055334 0.000088 +2 72.086134 -0.001119 +3 34.462396 0.021186 +4 19.703322 -0.070032 +5 15.218321 -0.047471 +6 7.500730 0.023137 +7 4.198271 0.275852 +8 2.159830 0.433799 +9 1.103715 0.310152 +10 0.573058 0.089124 +11 0.296213 0.010970 +12 0.087733 0.001132 +13 0.036681 0.000101 +P 13 1.000 +1 148.055334 0.000055 +2 72.086134 -0.000191 +3 34.462396 -0.002043 +4 19.703322 0.003428 +5 15.218321 0.023890 +6 7.500730 -0.019526 +7 4.198271 -0.041199 +8 2.159830 -0.138172 +9 1.103715 -0.018608 +10 0.573058 -0.118437 +11 0.296213 0.355825 +12 0.087733 0.604126 +13 0.036681 0.252636 +P 13 1.000 +1 148.055334 -0.000165 +2 72.086134 0.001444 +3 34.462396 -0.022779 +4 19.703322 0.103668 +5 15.218321 -0.002949 +6 7.500730 -0.008709 +7 4.198271 -0.449059 +8 2.159830 -0.387352 +9 1.103715 0.075969 +10 0.573058 1.025025 +11 0.296213 0.064695 +12 0.087733 -0.729963 +13 0.036681 -0.002806 +P 1 1.000 +1 0.036681 1.0 +P 1 1.000 +1 0.018 1.0 +D 11 1.000 +1 177.801510 -0.000015 +2 61.108038 0.002224 +3 30.508234 0.026045 +4 14.144383 0.092837 +5 6.846193 0.186362 +6 3.363485 0.268726 +7 1.645977 0.295256 +8 0.795663 0.251833 +9 0.384212 0.161292 +10 0.189273 0.070970 +11 0.091549 0.022879 +D 11 1.000 +1 177.801510 0.000016 +2 61.108038 -0.002556 +3 30.508234 -0.029764 +4 14.144383 -0.108691 +5 6.846193 -0.223408 +6 3.363485 -0.283618 +7 1.645977 -0.120676 +8 0.795663 0.193509 +9 0.384212 0.377891 +10 0.189273 0.297292 +11 0.091549 0.174221 +D 1 1.000 +1 0.091549 1.0 +D 1 1.000 +1 0.04 1.0 +F 1 1.000 +1 0.665953 1.0 +F 1 1.000 +1 2.380651 1.0 + +OXYGEN +S 9 1 +1 54.775216 -0.0012444 +2 25.616801 0.0107330 +3 11.980245 0.0018889 +4 6.992317 -0.1742537 +5 2.620277 0.0017622 +6 1.225429 0.3161846 +7 0.577797 0.4512023 +8 0.268022 0.3121534 +9 0.125346 0.0511167 +S 1 1 +1 0.258551 1.0000000 +P 9 1 +1 22.217266 0.0104866 +2 10.74755 0.0366435 +3 5.315785 0.0803674 +4 2.660761 0.1627010 +5 1.331816 0.2377791 +6 0.678626 0.2811422 +7 0.333673 0.2643189 +8 0.167017 0.1466014 +9 0.083598 0.0458145 +P 1 1 +1 0.267865 1.0000000 +D 1 1 +1 1.232753 1.0000000 + +SULFUR +s 11 +1 315.24967840 0.000233 +2 141.17315500 -0.000557 +3 63.21928635 0.007846 +4 28.31046857 -0.139746 +5 12.67781838 0.011705 +6 5.67730197 0.400954 +7 2.54237414 0.562552 +8 1.13851021 0.135102 +9 0.50984058 0.004551 +10 0.22831365 0.000131 +11 0.10224200 0.000385 +s 11 +1 315.24967840 -0.000035 +2 141.17315500 -0.000046 +3 63.21928635 -0.001545 +4 28.31046857 0.046561 +5 12.67781838 -0.007204 +6 5.67730197 -0.163807 +7 2.54237414 -0.356328 +8 1.13851021 -0.102388 +9 0.50984058 0.476460 +10 0.22831365 0.568771 +11 0.10224200 0.183715 +s 1 +1 0.152826 1.000000 +p 11 +1 105.77262714 -0.000130 +2 50.58545925 0.016880 +3 24.19235256 0.158150 +4 11.56992407 0.258667 +5 5.53328341 0.356166 +6 2.64627711 0.294147 +7 1.26557453 0.091060 +8 0.60525743 0.007367 +9 0.28946265 0.000547 +10 0.13843469 0.000553 +11 0.06620600 -0.000031 +p 11 +1 105.77262714 -0.000224 +2 50.58545925 0.005129 +3 24.19235256 0.038613 +4 11.56992407 0.068551 +5 5.53328341 0.100274 +6 2.64627711 0.091605 +7 1.26557453 -0.063653 +8 0.60525743 -0.290231 +9 0.28946265 -0.414484 +10 0.13843469 -0.297929 +11 0.06620600 -0.101003 +p 1 +1 0.152826 1.000000 +d 1 +1 0.481035 1.000000 + +SCANDIUM +S 13 1.000 +1 66.885341 0.000530 +2 33.819599 -0.004820 +3 18.254490 0.001497 +4 11.808446 0.125425 +5 6.900398 -0.270066 +6 3.228933 -0.326605 +7 1.773981 0.289735 +8 0.840523 0.630457 +9 0.472620 0.269883 +10 0.314717 0.139047 +11 0.100371 0.008111 +12 0.048701 -0.002666 +13 0.022635 0.000614 +S 13 1.000 +1 66.885341 -0.000134 +2 33.819599 0.001271 +3 18.254490 -0.000752 +4 11.808446 -0.033037 +5 6.900398 0.075355 +6 3.228933 0.090312 +7 1.773981 -0.089219 +8 0.840523 -0.216505 +9 0.472620 -0.176500 +10 0.314717 -0.131181 +11 0.100371 0.341614 +12 0.048701 0.608966 +13 0.022635 0.240473 +S 13 1.000 +1 66.885341 -0.000687 +2 33.819599 0.005444 +3 18.254490 -0.015884 +4 11.808446 -0.032814 +5 6.900398 0.108358 +6 3.228933 0.235631 +7 1.773981 -0.311150 +8 0.840523 -0.234723 +9 0.472620 -1.200718 +10 0.314717 1.048196 +11 0.100371 1.607623 +12 0.048701 -0.643134 +13 0.022635 -0.837339 +S 1 1.000 +1 0.022635 1.0 +S 1 1.000 +1 0.011 1.0 +P 13 1.000 +1 77.687965 0.000088 +2 39.720143 -0.000755 +3 20.588415 0.006537 +4 11.552484 -0.005944 +5 7.633071 -0.070539 +6 3.765354 -0.014599 +7 2.056424 0.249676 +8 1.048311 0.436532 +9 0.549190 0.325322 +10 0.304981 0.103373 +11 0.166817 0.018978 +12 0.061588 0.001353 +13 0.024836 0.000122 +P 13 1.000 +1 77.687965 0.000012 +2 39.720143 0.000002 +3 20.588415 -0.000950 +4 11.552484 -0.000472 +5 7.633071 0.021251 +6 3.765354 -0.002758 +7 2.056424 -0.060262 +8 1.048311 -0.141394 +9 0.549190 -0.081787 +10 0.304981 -0.099327 +11 0.166817 0.309280 +12 0.061588 0.623105 +13 0.024836 0.261500 +P 13 1.000 +1 77.687965 -0.000053 +2 39.720143 0.000499 +3 20.588415 -0.004884 +4 11.552484 0.005449 +5 7.633071 0.055621 +6 3.765354 0.002727 +7 2.056424 -0.232938 +8 1.048311 -0.500050 +9 0.549190 -0.218611 +10 0.304981 0.886574 +11 0.166817 0.657112 +12 0.061588 -0.824086 +13 0.024836 -0.171436 +P 1 1.000 +1 0.024836 1.0 +P 1 1.000 +1 0.012 1.0 +D 11 1.000 +1 60.996922 0.000056 +2 22.088926 0.005065 +3 10.187383 0.031740 +4 4.631390 0.082146 +5 2.148130 0.159084 +6 1.015784 0.228110 +7 0.487874 0.244131 +8 0.247348 0.234199 +9 0.129854 0.196760 +10 0.062998 0.212891 +11 0.021310 0.072798 +D 11 1.000 +1 60.996922 -0.000073 +2 22.088926 -0.006086 +3 10.187383 -0.038466 +4 4.631390 -0.100226 +5 2.148130 -0.193890 +6 1.015784 -0.253318 +7 0.487874 -0.214480 +8 0.247348 0.054136 +9 0.129854 0.267168 +10 0.062998 0.517020 +11 0.021310 0.163524 +D 1 1.000 +1 0.021310 1.0 +D 1 1.000 +1 0.01 1.0 +F 1 1.000 +1 0.083504 1.0 +F 1 1.000 +1 0.279955 1.0 + +TITANIUM +S 13 1.000 +1 68.910511 0.000616 +2 33.720700 -0.007501 +3 18.159676 0.012218 +4 12.419305 0.144739 +5 7.532195 -0.328621 +6 3.504444 -0.317517 +7 1.910727 0.357422 +8 0.888840 0.671406 +9 0.447198 0.282226 +10 0.281192 0.038673 +11 0.100258 0.004559 +12 0.046525 -0.001565 +13 0.021840 0.000398 +S 13 1.000 +1 68.910511 -0.000156 +2 33.720700 0.001966 +3 18.159676 -0.003994 +4 12.419305 -0.036377 +5 7.532195 0.088593 +6 3.504444 0.085630 +7 1.910727 -0.105993 +8 0.888840 -0.237421 +9 0.447198 -0.235359 +10 0.281192 -0.012960 +11 0.100258 0.433582 +12 0.046525 0.577873 +13 0.021840 0.164360 +S 13 1.000 +1 68.910511 0.000635 +2 33.720700 -0.006468 +3 18.159676 0.023444 +4 12.419305 0.038921 +5 7.532195 -0.141180 +6 3.504444 -0.214765 +7 1.910727 0.320151 +8 0.888840 0.451062 +9 0.447198 0.855191 +10 0.281192 -1.209224 +11 0.100258 -1.319481 +12 0.046525 0.866517 +13 0.021840 0.618916 +S 1 1.000 +1 0.021840 1.0 +S 1 1.000 +1 0.01 1.0 +P 13 1.000 +1 84.914002 0.000093 +2 42.855051 -0.000836 +3 21.700131 0.008679 +4 12.214690 -0.011178 +5 8.319164 -0.077767 +6 4.091071 -0.006113 +7 2.286543 0.271828 +8 1.159810 0.459585 +9 0.591343 0.315900 +10 0.312862 0.071683 +11 0.184828 0.010541 +12 0.068590 0.000045 +13 0.026791 -0.000837 +P 13 1.000 +1 84.914002 0.000020 +2 42.855051 -0.000049 +3 21.700131 -0.000761 +4 12.214690 -0.000575 +5 8.319164 0.018284 +6 4.091071 -0.005943 +7 2.286543 -0.043212 +8 1.159810 -0.112513 +9 0.591343 -0.052073 +10 0.312862 -0.092263 +11 0.184828 0.243946 +12 0.068590 0.413101 +13 0.026791 0.543985 +P 13 1.000 +1 84.914002 0.000019 +2 42.855051 0.000138 +3 21.700131 -0.004622 +4 12.214690 0.004465 +5 8.319164 0.065760 +6 4.091071 -0.018927 +7 2.286543 -0.222524 +8 1.159810 -0.523890 +9 0.591343 -0.071277 +10 0.312862 0.812712 +11 0.184828 0.625498 +12 0.068590 -0.812189 +13 0.026791 -0.185796 +P 1 1.000 +1 0.026791 1.0 +P 1 1.000 +1 0.013 1.0 +D 11 1.000 +1 77.434559 0.000022 +2 27.708477 0.004218 +3 12.914284 0.030087 +4 6.062674 0.084821 +5 2.863898 0.171110 +6 1.386559 0.247451 +7 0.677058 0.277310 +8 0.329864 0.261077 +9 0.159474 0.190336 +10 0.076174 0.119385 +11 0.028570 0.031297 +D 11 1.000 +1 77.434559 -0.000025 +2 27.708477 -0.004311 +3 12.914284 -0.030913 +4 6.062674 -0.088049 +5 2.863898 -0.178330 +6 1.386559 -0.234335 +7 0.677058 -0.195775 +8 0.329864 0.065872 +9 0.159474 0.330536 +10 0.076174 0.461229 +11 0.028570 0.184273 +D 1 1.000 +1 0.028570 1.0 +D 1 1.000 +1 0.014 1.0 +F 1 1.000 +1 0.146931 1.0 +F 1 1.000 +1 0.499717 1.0 + +VANADIUM +S 13 1.000 +1 68.577621 0.000804 +2 34.937147 -0.011594 +3 17.939491 0.092209 +4 11.262123 -0.045477 +5 6.776264 -0.287983 +6 3.524091 -0.217648 +7 1.938421 0.407509 +8 0.927153 0.658193 +9 0.448420 0.255234 +10 0.209668 0.008620 +11 0.103660 0.002734 +12 0.050630 -0.001161 +13 0.024201 0.000294 +S 13 1.000 +1 68.577621 -0.000177 +2 34.937147 0.002791 +3 17.939491 -0.023650 +4 11.262123 0.012504 +5 6.776264 0.078761 +6 3.524091 0.054974 +7 1.938421 -0.118955 +8 0.927153 -0.245341 +9 0.448420 -0.222959 +10 0.209668 0.047809 +11 0.103660 0.415374 +12 0.050630 0.540880 +13 0.024201 0.183421 +S 13 1.000 +1 68.577621 -0.000583 +2 34.937147 0.009570 +3 17.939491 -0.085606 +4 11.262123 0.048426 +5 6.776264 0.331239 +6 3.524091 0.140352 +7 1.938421 -0.907962 +8 0.927153 -0.503878 +9 0.448420 0.398938 +10 0.209668 0.971131 +11 0.103660 0.423999 +12 0.050630 -0.628646 +13 0.024201 -0.467495 +S 1 1.000 +1 0.024201 1.0 +S 1 1.000 +1 0.012 1.0 +P 13 1.000 +1 96.215967 0.000069 +2 49.579340 -0.000672 +3 25.638009 0.008199 +4 14.025942 -0.027108 +5 8.740334 -0.053021 +6 4.634840 0.005002 +7 2.553374 0.261986 +8 1.321166 0.433544 +9 0.681285 0.324947 +10 0.349458 0.092342 +11 0.172773 0.008964 +12 0.063300 0.001185 +13 0.033969 0.000104 +P 13 1.000 +1 96.215967 0.000040 +2 49.579340 -0.000133 +3 25.638009 -0.000955 +4 14.025942 0.003719 +5 8.740334 0.018866 +6 4.634840 -0.012074 +7 2.553374 -0.057107 +8 1.321166 -0.146433 +9 0.681285 -0.067365 +10 0.349458 -0.068254 +11 0.172773 0.403103 +12 0.063300 0.502668 +13 0.033969 0.261291 +P 13 1.000 +1 96.215967 -0.000053 +2 49.579340 0.000023 +3 25.638009 0.004629 +4 14.025942 -0.007755 +5 8.740334 -0.104133 +6 4.634840 -0.017762 +7 2.553374 0.728212 +8 1.321166 0.218826 +9 0.681285 -0.493223 +10 0.349458 -0.838192 +11 0.172773 0.398401 +12 0.063300 0.664589 +13 0.033969 0.033011 +P 1 1.000 +1 0.033969 1.0 +P 1 1.000 +1 0.016 1.0 +D 11 1.000 +1 89.989649 0.000051 +2 33.132961 0.004804 +3 15.879656 0.029485 +4 7.465803 0.086249 +5 3.551993 0.179728 +6 1.728185 0.261850 +7 0.850498 0.291794 +8 0.417673 0.259356 +9 0.201523 0.174944 +10 0.100711 0.062278 +11 0.058959 0.027653 +D 11 1.000 +1 89.989649 -0.000038 +2 33.132961 -0.004590 +3 15.879656 -0.027563 +4 7.465803 -0.082775 +5 3.551993 -0.173494 +6 1.728185 -0.236188 +7 0.850498 -0.149226 +8 0.417673 0.044145 +9 0.201523 0.390500 +10 0.100711 0.203064 +11 0.058959 0.398002 +D 1 1.000 +1 0.058959 1.0 +D 1 1.000 +1 0.027 1.0 +F 1 1.000 +1 0.308388 1.0 +F 1 1.000 +1 1.138450 1.0 + +ZINC +S 13 1.000 +1 114.485022 0.000429 +2 61.996430 -0.019339 +3 40.117132 0.086254 +4 20.119649 -0.088955 +5 10.171676 -0.402671 +6 5.601641 0.067304 +7 2.864122 0.479215 +8 1.592779 0.503960 +9 0.826525 0.222088 +10 0.263975 0.012203 +11 0.145302 -0.004300 +12 0.068195 0.001243 +13 0.031465 -0.000267 +S 13 1.000 +1 114.485022 -0.000109 +2 61.996430 0.004459 +3 40.117132 -0.020067 +4 20.119649 0.022338 +5 10.171676 0.096698 +6 5.601641 -0.021966 +7 2.864122 -0.128768 +8 1.592779 -0.181706 +9 0.826525 -0.162311 +10 0.263975 0.116264 +11 0.145302 0.411314 +12 0.068195 0.494257 +13 0.031465 0.138103 +S 13 1.000 +1 114.485022 0.000666 +2 61.996430 0.006269 +3 40.117132 -0.046603 +4 20.119649 0.050399 +5 10.171676 0.363493 +6 5.601641 -0.242840 +7 2.864122 -0.382281 +8 1.592779 -0.861567 +9 0.826525 0.706077 +10 0.263975 1.495001 +11 0.145302 -0.453994 +12 0.068195 -0.597822 +13 0.031465 -0.256117 +S 1 1.000 +1 0.031465 1.0 +S 1 1.000 +1 0.015 1.0 +P 13 1.000 +1 158.770986 -0.000153 +2 75.802876 0.001893 +3 44.547824 0.010461 +4 31.445269 -0.045141 +5 13.080125 -0.084201 +6 7.788616 0.104973 +7 4.195040 0.307714 +8 2.362276 0.368563 +9 1.302584 0.286336 +10 0.660704 0.095156 +11 0.249042 0.005851 +12 0.091781 -0.000034 +13 0.048931 0.000252 +P 13 1.000 +1 158.770986 0.000053 +2 75.802876 -0.000571 +3 44.547824 -0.001073 +4 31.445269 0.007463 +5 13.080125 0.018676 +6 7.788616 -0.028090 +7 4.195040 -0.054438 +8 2.362276 -0.093744 +9 1.302584 -0.054169 +10 0.660704 -0.007972 +11 0.249042 0.356198 +12 0.091781 0.412399 +13 0.048931 0.361321 +P 13 1.000 +1 158.770986 -0.000170 +2 75.802876 0.000604 +3 44.547824 -0.019987 +4 31.445269 0.061153 +5 13.080125 0.067317 +6 7.788616 -0.139211 +7 4.195040 -0.527041 +8 2.362276 -0.176194 +9 1.302584 0.037129 +10 0.660704 1.079322 +11 0.249042 -0.050149 +12 0.091781 -0.688971 +13 0.048931 0.037331 +P 1 1.000 +1 0.048931 1.0 +P 1 1.000 +1 0.024 1.0 +D 11 1.000 +1 270.014061 -0.000016 +2 100.161579 0.000696 +3 43.530609 0.013536 +4 21.262419 0.069350 +5 10.577821 0.149559 +6 5.343620 0.239588 +7 2.704857 0.286744 +8 1.353018 0.271459 +9 0.660873 0.202426 +10 0.309149 0.103307 +11 0.133879 0.023211 +D 11 1.000 +1 270.014061 0.000013 +2 100.161579 -0.000889 +3 43.530609 -0.018640 +4 21.262419 -0.094646 +5 10.577821 -0.215659 +6 5.343620 -0.322469 +7 2.704857 -0.197529 +8 1.353018 0.164448 +9 0.660873 0.410017 +10 0.309149 0.327838 +11 0.133879 0.105749 +D 1 1.000 +1 0.133879 1.0 +D 1 1.000 +1 0.06 1.0 +F 1 1.000 +1 0.893402 1.0 +F 1 1.000 +1 3.171936 1.0 diff --git a/data/basis/ncsu-vtz b/data/basis/ncsu-vtz new file mode 100644 index 00000000..9b189e1b --- /dev/null +++ b/data/basis/ncsu-vtz @@ -0,0 +1,1960 @@ +HYDROGEN +S 6 + 1 6.359201 -0.004943 + 2 3.546637 0.049579 + 3 1.493442 0.037176 + 4 0.551948 0.287908 + 5 0.207203 0.009543 + 6 0.079234 0.770084 +S 6 + 1 6.359201 -0.016672 + 2 3.546637 -0.005774 + 3 1.493442 -0.227982 + 4 0.551948 -0.285652 + 5 0.207203 -1.071579 + 6 0.079234 1.423767 +S 6 + 1 6.359201 -0.018886 + 2 3.546637 -0.058854 + 3 1.493442 -0.556988 + 4 0.551948 -1.084022 + 5 0.207203 2.721525 + 6 0.079234 -1.458091 +S 1 + 1 0.102700 1.000000 +P 1 + 1 1.407000 1.000000 +P 1 + 1 0.388000 1.000000 +D 1 + 1 1.057000 1.000000 + +CARBON +S 9 + 1 13.073594 0.0051583 + 2 6.541187 0.0603424 + 3 4.573411 -0.1978471 + 4 1.637494 -0.0810340 + 5 0.819297 0.2321726 + 6 0.409924 0.2914643 + 7 0.231300 0.4336405 + 8 0.102619 0.2131940 + 9 0.051344 0.0049848 +S 1 + 1 0.921552 1.000000 +S 1 + 1 0.132800 1.000000 +P 9 + 1 9.934169 0.0209076 + 2 3.886955 0.0572698 + 3 1.871016 0.1122682 + 4 0.935757 0.2130082 + 5 0.468003 0.2835815 + 6 0.239473 0.3011207 + 7 0.117063 0.2016934 + 8 0.058547 0.0453575 + 9 0.029281 0.0029775 +P 1 + 1 0.376742 1.000000 +P 1 + 1 0.126772 1.000000 +D 1 + 1 1.141611 1.000000 +D 1 + 1 0.329486 1.000000 +F 1 + 1 0.773485 1.000000 + +CHLORINE +S 10 + 1 0.122096 0.175451 + 2 0.289394 0.607210 + 3 0.657228 0.465346 + 4 1.167709 -0.079460 + 5 2.719209 -0.339622 + 6 5.564288 0.092975 + 7 11.667080 -0.010906 + 8 25.009418 -0.000807 + 9 53.798061 -0.000189 +10 99.938947 0.000063 +S 1 +1 0.188703 1.000 +S 1 +1 1.003905 1.000 +P 10 + 1 0.075272 0.093475 + 2 0.177298 0.343672 + 3 0.389880 0.404212 + 4 0.775457 0.251867 + 5 1.391339 0.073840 + 6 3.017894 -0.068164 + 7 6.140684 0.014679 + 8 12.639835 0.000722 + 9 26.439040 -0.001040 + 10 52.945707 -0.000037 +P 1 +1 0.122186 1.000 +P 1 +1 0.341503 1.000 +D 1 +1 0.361259 1.000 +D 1 +1 1.165615 1.000 +F 1 +1 0.721855 1.000 + +COBALT +S 13 +1 90.138338 0.000870 +2 46.360154 -0.012889 +3 23.733997 0.114398 +4 14.381697 -0.098019 +5 8.774183 -0.352394 +6 4.485868 -0.094570 +7 2.536663 0.500662 +8 1.239271 0.608796 +9 0.599131 0.189026 +10 0.224507 0.005508 +11 0.124709 -0.000242 +12 0.060740 -0.000070 +13 0.028274 0.000031 +S 13 +1 90.138338 -0.000171 +2 46.360154 0.002859 +3 23.733997 -0.027465 +4 14.381697 0.026028 +5 8.774183 0.087563 +6 4.485868 0.018143 +7 2.536663 -0.134608 +8 1.239271 -0.233508 +9 0.599131 -0.163697 +10 0.224507 0.120841 +11 0.124709 0.394955 +12 0.060740 0.509928 +13 0.028274 0.150457 +S 13 +1 90.138338 -0.000093 +2 46.360154 0.004385 +3 23.733997 -0.052442 +4 14.381697 0.044798 +5 8.774183 0.213744 +6 4.485868 -0.005708 +7 2.536663 -0.327530 +8 1.239271 -0.679295 +9 0.599131 0.252601 +10 0.224507 1.215183 +11 0.124709 0.250644 +12 0.060740 -0.593655 +13 0.028274 -0.588728 +S 13 +1 90.138338 -0.000342 +2 46.360154 0.009084 +3 23.733997 -0.110827 +4 14.381697 0.131865 +5 8.774183 0.389649 +6 4.485868 -0.021196 +7 2.536663 -1.176422 +8 1.239271 -0.747459 +9 0.599131 2.309439 +10 0.224507 0.259142 +11 0.124709 -1.979997 +12 0.060740 0.123168 +13 0.028274 0.937568 +S 1 +1 0.028274 1.0 +S 1 +1 0.014 1.0 +P 13 +1 139.014951 0.000085 +2 71.647198 -0.000721 +3 37.453971 0.006545 +4 20.948358 -0.009990 +5 13.091607 -0.084075 +6 6.797915 0.009770 +7 3.804866 0.282493 +8 1.960048 0.436288 +9 1.003909 0.313331 +10 0.508607 0.089041 +11 0.234227 0.007472 +12 0.083922 0.000983 +13 0.040103 0.000275 +P 13 +1 139.014951 0.000025 +2 71.647198 -0.000075 +3 37.453971 -0.000603 +4 20.948358 0.000027 +5 13.091607 0.022667 +6 6.797915 -0.011149 +7 3.804866 -0.056513 +8 1.960048 -0.127222 +9 1.003909 -0.059476 +10 0.508607 -0.037982 +11 0.234227 0.352856 +12 0.083922 0.508744 +13 0.040103 0.292061 +P 13 +1 139.014951 -0.000240 +2 71.647198 0.001541 +3 37.453971 -0.009509 +4 20.948358 0.025569 +5 13.091607 0.060650 +6 6.797915 -0.016616 +7 3.804866 -0.429847 +8 1.960048 -0.412446 +9 1.003909 0.088445 +10 0.508607 1.072784 +11 0.234227 0.014565 +12 0.083922 -0.720502 +13 0.040103 -0.024392 +P 13 +1 139.014951 -0.000032 +2 71.647198 -0.000195 +3 37.453971 0.005702 +4 20.948358 -0.022947 +5 13.091607 -0.125808 +6 6.797915 0.144929 +7 3.804866 0.804637 +8 1.960048 0.233167 +9 1.003909 -1.665718 +10 0.508607 0.275574 +11 0.234227 1.339764 +12 0.083922 -0.879771 +13 0.040103 -0.132801 +P 1 +1 0.040103 1.0 +P 1 +1 0.019 1.0 +D 11 +1 160.454443 0.000034 +2 52.961426 0.006240 +3 27.614188 0.034177 +4 12.737767 0.082700 +5 6.178095 0.177253 +6 3.025327 0.264353 +7 1.472888 0.292424 +8 0.714500 0.249507 +9 0.348985 0.171514 +10 0.173869 0.082044 +11 0.086676 0.040249 +D 11 +1 160.454443 -0.000033 +2 52.961426 -0.007451 +3 27.614188 -0.039607 +4 12.737767 -0.100623 +5 6.178095 -0.216952 +6 3.025327 -0.284736 +7 1.472888 -0.128478 +8 0.714500 0.176611 +9 0.348985 0.374429 +10 0.173869 0.291413 +11 0.086676 0.196435 +D 11 +1 160.454443 0.000054 +2 52.961426 0.009948 +3 27.614188 0.052544 +4 12.737767 0.139860 +5 6.178095 0.306445 +6 3.025327 0.246555 +7 1.472888 -0.284006 +8 0.714500 -0.594724 +9 0.348985 -0.024539 +10 0.173869 0.360938 +11 0.086676 0.447303 +D 1 +1 0.086676 1.0 +D 1 +1 0.043 1.0 +F 1 +1 0.240278 1.0 +F 1 +1 0.974322 1.0 +F 1 +1 3.95085 1.0 +G 1 +1 0.828387 1.0 +G 1 +1 2.524816 1.0 + +CHROMIUM +S 13 +1 73.977737 0.000864 +2 37.684349 -0.011595 +3 19.278723 0.090467 +4 12.130763 -0.024837 +5 7.453002 -0.330407 +6 3.756296 -0.200598 +7 2.084137 0.449766 +8 0.993314 0.647575 +9 0.483094 0.229025 +10 0.225854 0.009217 +11 0.115338 0.001132 +12 0.052134 -0.000367 +13 0.023679 0.000092 +S 13 +1 73.977737 -0.000183 +2 37.684349 0.002704 +3 19.278723 -0.022650 +4 12.130763 0.007181 +5 7.453002 0.087705 +6 3.756296 0.047616 +7 2.084137 -0.125672 +8 0.993314 -0.244571 +9 0.483094 -0.198419 +10 0.225854 0.030889 +11 0.115338 0.423935 +12 0.052134 0.576941 +13 0.023679 0.148323 +S 13 +1 73.977737 -0.000327 +2 37.684349 0.005309 +3 19.278723 -0.046905 +4 12.130763 0.015411 +5 7.453002 0.191697 +6 3.756296 0.099759 +7 2.084137 -0.338994 +8 0.993314 -0.695806 +9 0.483094 -0.007315 +10 0.225854 1.118599 +11 0.115338 0.717257 +12 0.052134 -0.868565 +13 0.023679 -0.467186 +S 13 +1 73.977737 -0.000698 +2 37.684349 0.010207 +3 19.278723 -0.091261 +4 12.130763 0.052207 +5 7.453002 0.342164 +6 3.756296 0.174866 +7 2.084137 -0.994258 +8 0.993314 -1.190604 +9 0.483094 2.271834 +10 0.225854 1.003013 +11 0.115338 -2.605235 +12 0.052134 0.265158 +13 0.023679 0.902286 +S 1 +1 0.023679 1.0 +S 1 +1 0.011 1.0 +P 13 +1 101.951240 0.000088 +2 52.309865 -0.000747 +3 27.142574 0.007135 +4 15.066862 -0.014702 +5 9.693669 -0.073353 +6 4.985710 0.012007 +7 2.761266 0.283117 +8 1.417673 0.440786 +9 0.728201 0.306775 +10 0.378189 0.081804 +11 0.189359 0.008839 +12 0.072301 0.001022 +13 0.037471 0.000325 +P 13 +1 101.951240 0.000028 +2 52.309865 -0.000085 +3 27.142574 -0.000751 +4 15.066862 0.000844 +5 9.693669 0.022656 +6 4.985710 -0.012781 +7 2.761266 -0.062386 +8 1.417673 -0.143581 +9 0.728201 -0.062281 +10 0.378189 -0.054471 +11 0.189359 0.377135 +12 0.072301 0.471633 +13 0.037471 0.311624 +P 13 +1 101.951240 -0.000137 +2 52.309865 0.000932 +3 27.142574 -0.006845 +4 15.066862 0.019831 +5 9.693669 0.043647 +6 4.985710 -0.019289 +7 2.761266 -0.281187 +8 1.417673 -0.370298 +9 0.728201 -0.199873 +10 0.378189 1.028552 +11 0.189359 0.423711 +12 0.072301 -0.800926 +13 0.037471 -0.141910 +P 13 +1 101.951240 0.000027 +2 52.309865 0.000180 +3 27.142574 -0.005742 +4 15.066862 0.020419 +5 9.693669 0.100527 +6 4.985710 -0.100608 +7 2.761266 -0.607746 +8 1.417673 -0.601705 +9 0.728201 1.450905 +10 0.378189 0.672299 +11 0.189359 -1.904823 +12 0.072301 0.665814 +13 0.037471 0.348522 +P 1 +1 0.037471 1.0 +P 1 +1 0.018 1.0 +D 11 +1 120.683729 -0.000006 +2 42.646591 0.003111 +3 21.154405 0.028641 +4 9.708242 0.076222 +5 4.614990 0.170595 +6 2.243726 0.266908 +7 1.086491 0.311039 +8 0.524700 0.267312 +9 0.255752 0.163336 +10 0.121497 0.062782 +11 0.054339 0.007872 +D 11 +1 120.683729 0.000017 +2 42.646591 -0.003576 +3 21.154405 -0.031476 +4 9.708242 -0.087583 +5 4.614990 -0.195740 +6 2.243726 -0.270132 +7 1.086491 -0.170034 +8 0.524700 0.143412 +9 0.255752 0.408687 +10 0.121497 0.370257 +11 0.054339 0.123112 +D 11 +1 120.683729 0.000040 +2 42.646591 -0.005181 +3 21.154405 -0.043393 +4 9.708242 -0.127734 +5 4.614990 -0.282070 +6 2.243726 -0.288390 +7 1.086491 0.168269 +8 0.524700 0.673062 +9 0.255752 0.099196 +10 0.121497 -0.570612 +11 0.054339 -0.297197 +D 1 +1 0.054339 1.0 +D 1 +1 0.026 1.0 +F 1 +1 0.133195 1.0 +F 1 +1 0.558910 1.0 +F 1 +1 2.34529 1.0 +G 1 +1 0.436321 1.0 +G 1 +1 1.422099 1.0 + +FLUORINE +S 9 + 1 71.1739093 -0.0000571 + 2 33.3990384 0.0003627 + 3 15.6728186 0.0095329 + 4 7.35462020 -0.1270651 + 5 3.45122590 0.0115271 + 6 1.61952080 0.2905840 + 7 0.75997570 0.4485667 + 8 0.35662590 0.3123056 + 9 0.16735010 0.0656252 +S 1 + 1 2.289795 1.000000 +S 1 +1 0.327712 1.000000 +P 9 + 1 27.8630509 0.0037577 + 2 13.6624747 0.0434953 + 3 6.69931000 0.0930502 + 4 3.28496520 0.1772930 + 5 1.61076240 0.2617590 + 6 0.78982740 0.2896868 + 7 0.38728700 0.2433414 + 8 0.18990380 0.1254957 + 9 0.09311810 0.0268434 +P 1 + 1 0.804181 1.000000 +P 1 + 1 0.243660 1.000000 +D 1 + 1 3.297425 1.000000 +D 1 + 1 0.900763 1.000000 +F 1 + 1 1.859274 1.000000 + +IRON +S 13 +1 84.322332 0.000785 +2 44.203528 -0.012781 +3 23.288963 0.104635 +4 13.385163 -0.119385 +5 7.518052 -0.339804 +6 4.101835 -0.049994 +7 2.253571 0.476955 +8 1.134924 0.593222 +9 0.561550 0.200151 +10 0.201961 0.008591 +11 0.108698 -0.002188 +12 0.053619 0.000677 +13 0.025823 -0.000144 +S 13 +1 84.322332 -0.000162 +2 44.203528 0.002921 +3 23.288963 -0.025466 +4 13.385163 0.031182 +5 7.518052 0.086849 +6 4.101835 0.006846 +7 2.253571 -0.131856 +8 1.134924 -0.227746 +9 0.561550 -0.173079 +10 0.201961 0.136142 +11 0.108698 0.434013 +12 0.053619 0.477555 +13 0.025823 0.128804 +S 13 +1 84.322332 0.000002 +2 44.203528 0.004103 +3 23.288963 -0.046840 +4 13.385163 0.052833 +5 7.518052 0.218094 +6 4.101835 -0.044999 +7 2.253571 -0.287386 +8 1.134924 -0.713220 +9 0.561550 0.249174 +10 0.201961 1.299872 +11 0.108698 0.192119 +12 0.053619 -0.658616 +13 0.025823 -0.521047 +S 13 +1 84.322332 0.000012 +2 44.203528 0.007598 +3 23.288963 -0.094133 +4 13.385163 0.127655 +5 7.518052 0.435598 +6 4.101835 -0.147911 +7 2.253571 -1.084477 +8 1.134924 -0.887003 +9 0.561550 2.449946 +10 0.201961 0.167976 +11 0.108698 -2.114668 +12 0.053619 0.452579 +13 0.025823 0.801444 +S 1 +1 0.025823 1.0 +S 1 +1 0.012 1.0 +P 13 +1 125.092775 0.000056 +2 65.211589 -0.000572 +3 34.437599 0.007388 +4 18.930704 -0.028481 +5 10.873415 -0.063005 +6 6.012172 0.024855 +7 3.372205 0.277474 +8 1.768641 0.425386 +9 0.914516 0.314145 +10 0.460895 0.090422 +11 0.204490 0.006977 +12 0.074741 0.001154 +13 0.035671 0.000303 +P 13 +1 125.092775 0.000025 +2 65.211589 -0.000070 +3 34.437599 -0.001042 +4 18.930704 0.005127 +5 10.873415 0.018404 +6 6.012172 -0.014692 +7 3.372205 -0.061307 +8 1.768641 -0.128638 +9 0.914516 -0.070637 +10 0.460895 -0.016314 +11 0.204490 0.380702 +12 0.074741 0.523071 +13 0.035671 0.235765 +P 13 +1 125.092775 -0.000197 +2 65.211589 0.001251 +3 34.437599 -0.009154 +4 18.930704 0.038201 +5 10.873415 0.043097 +6 6.012172 -0.029475 +7 3.372205 -0.426996 +8 1.768641 -0.394840 +9 0.914516 0.077230 +10 0.460895 1.119881 +11 0.204490 -0.066494 +12 0.074741 -0.721583 +13 0.035671 -0.005695 +P 13 +1 125.092775 0.000264 +2 65.211589 -0.001076 +3 34.437599 -0.002591 +4 18.930704 0.035519 +5 10.873415 0.119554 +6 6.012172 -0.204714 +7 3.372205 -0.760627 +8 1.768641 -0.262740 +9 0.914516 1.779030 +10 0.460895 -0.462742 +11 0.204490 -1.241030 +12 0.074741 0.940987 +13 0.035671 0.083496 +P 1 +1 0.035671 1.0 +P 1 +1 0.017 1.0 +D 11 +1 152.736742 0.000029 +2 50.772485 0.005238 +3 26.253589 0.029325 +4 12.137022 0.074901 +5 5.853719 0.163411 +6 2.856224 0.251057 +7 1.386132 0.287603 +8 0.670802 0.251862 +9 0.330280 0.186736 +10 0.170907 0.093570 +11 0.086794 0.073811 +D 11 +1 152.736742 -0.000026 +2 50.772485 -0.006329 +3 26.253589 -0.034398 +4 12.137022 -0.091765 +5 5.853719 -0.201592 +6 2.856224 -0.283930 +7 1.386132 -0.161981 +8 0.670802 0.128822 +9 0.330280 0.360160 +10 0.170907 0.277592 +11 0.086794 0.261403 +D 11 +1 152.736742 0.000051 +2 50.772485 0.008769 +3 26.253589 0.047921 +4 12.137022 0.132475 +5 5.853719 0.297279 +6 2.856224 0.275018 +7 1.386132 -0.222842 +8 0.670802 -0.619067 +9 0.330280 -0.076290 +10 0.170907 0.256056 +11 0.086794 0.541482 +D 1 +1 0.086794 1.0 +D 1 +1 0.04 1.0 +F 1 +1 0.200905 1.0 +F 1 +1 0.824745 1.0 +F 1 +1 3.385699 1.0 +G 1 +1 0.679723 1.0 +G 1 +1 2.137024 1.0 + +MANGANESE +S 13 +1 76.015816 0.000992 +2 39.287425 -0.014765 +3 20.413997 0.120351 +4 12.220632 -0.123547 +5 7.180198 -0.319950 +6 3.850598 -0.106021 +7 2.142243 0.472317 +8 1.049440 0.620499 +9 0.508652 0.204890 +10 0.192102 0.005983 +11 0.108912 -0.000130 +12 0.053405 -0.000175 +13 0.025223 0.000059 +S 13 +1 76.015816 -0.000199 +2 39.287425 0.003344 +3 20.413997 -0.029317 +4 12.220632 0.031960 +5 7.180198 0.083084 +6 3.850598 0.021364 +7 2.142243 -0.129827 +8 1.049440 -0.238808 +9 0.508652 -0.180485 +10 0.192102 0.109481 +11 0.108912 0.404375 +12 0.053405 0.517748 +13 0.025223 0.148273 +S 13 +1 76.015816 -0.000091 +2 39.287425 0.005358 +3 20.413997 -0.058289 +4 12.220632 0.056077 +5 7.180198 0.227722 +6 3.850598 -0.008293 +7 2.142243 -0.320247 +8 1.049440 -0.812449 +9 0.508652 0.324723 +10 0.192102 1.446872 +11 0.108912 0.022988 +12 0.053405 -0.677035 +13 0.025223 -0.454415 +S 13 +1 76.015816 -0.000522 +2 39.287425 0.011330 +3 20.413997 -0.115565 +4 12.220632 0.148466 +5 7.180198 0.360618 +6 3.850598 0.024570 +7 2.142243 -1.167352 +8 1.049440 -0.874860 +9 0.508652 2.547289 +10 0.192102 0.100010 +11 0.108912 -2.213201 +12 0.053405 0.464675 +13 0.025223 0.834977 +S 1 +1 0.025223 1.0 +S 1 +1 0.012 1.0 +P 13 +1 113.478683 0.000103 +2 58.149046 -0.000896 +3 30.029824 0.008851 +4 16.750395 -0.019576 +5 10.714033 -0.069249 +6 5.558478 0.011297 +7 3.080496 0.282218 +8 1.582818 0.438781 +9 0.810731 0.309937 +10 0.413383 0.083951 +11 0.195719 0.007553 +12 0.072184 0.001106 +13 0.035923 0.000285 +P 13 +1 113.478683 0.000021 +2 58.149046 -0.000034 +3 30.029824 -0.001184 +4 16.750395 0.002162 +5 10.714033 0.020978 +6 5.558478 -0.011826 +7 3.080496 -0.062380 +8 1.582818 -0.137615 +9 0.810731 -0.065755 +10 0.413383 -0.033911 +11 0.195719 0.382515 +12 0.072184 0.508959 +13 0.035923 0.257840 +P 13 +1 113.478683 -0.000200 +2 58.149046 0.001371 +3 30.029824 -0.010181 +4 16.750395 0.030762 +5 10.714033 0.045983 +6 5.558478 -0.017031 +7 3.080496 -0.397037 +8 1.582818 -0.418005 +9 0.810731 0.073119 +10 0.413383 1.095819 +11 0.195719 0.003833 +12 0.072184 -0.756970 +13 0.035923 -0.040676 +P 13 +1 113.478683 0.000014 +2 58.149046 0.000421 +3 30.029824 -0.008582 +4 16.750395 0.038725 +5 10.714033 0.099454 +6 5.558478 -0.144661 +7 3.080496 -0.821188 +8 1.582818 -0.249872 +9 0.810731 1.789394 +10 0.413383 -0.399933 +11 0.195719 -1.289110 +12 0.072184 0.845789 +13 0.035923 0.147713 +P 1 +1 0.035923 1.0 +P 1 +1 0.017 1.0 +D 11 +1 132.688043 0.000030 +2 45.257740 0.005308 +3 23.264934 0.029187 +4 10.604446 0.076880 +5 5.075071 0.168742 +6 2.470085 0.256971 +7 1.206045 0.289895 +8 0.590669 0.257087 +9 0.292045 0.181613 +10 0.149158 0.089726 +11 0.076548 0.034455 +D 11 +1 132.688043 -0.000021 +2 45.257740 -0.005463 +3 23.264934 -0.029079 +4 10.604446 -0.079946 +5 5.075071 -0.174638 +6 2.470085 -0.253480 +7 1.206045 -0.173991 +8 0.590669 0.045744 +9 0.292045 0.346287 +10 0.149158 0.263668 +11 0.076548 0.370832 +D 11 +1 132.688043 0.000060 +2 45.257740 0.008408 +3 23.264934 0.045875 +4 10.604446 0.129436 +5 5.075071 0.284631 +6 2.470085 0.270459 +7 1.206045 -0.102755 +8 0.590669 -0.580996 +9 0.292045 -0.180748 +10 0.149158 0.022553 +11 0.076548 0.722502 +D 1 +1 0.076548 1.0 +D 1 +1 0.03 1.0 +F 1 +1 0.162649 1.0 +F 1 +1 0.678412 1.0 +F 1 +1 2.829664 1.0 +G 1 +1 0.542598 1.0 +G 1 +1 1.744831 1.0 + +NICKEL +S 13 +1 97.609231 0.000688 +2 51.795589 -0.014336 +3 27.566909 0.121035 +4 15.531444 -0.144503 +5 8.990857 -0.360791 +6 4.804810 -0.003243 +7 2.574616 0.497736 +8 1.332789 0.552240 +9 0.678890 0.196852 +10 0.231285 0.010794 +11 0.120013 -0.003782 +12 0.057871 0.001393 +13 0.027793 -0.000334 +S 13 +1 97.609231 -0.000136 +2 51.795589 0.003181 +3 27.566909 -0.028405 +4 15.531444 0.036601 +5 8.990857 0.086336 +6 4.804810 -0.001113 +7 2.574616 -0.136410 +8 1.332789 -0.206882 +9 0.678890 -0.163365 +10 0.231285 0.143310 +11 0.120013 0.450561 +12 0.057871 0.458900 +13 0.027793 0.116636 +S 13 +1 97.609231 -0.000144 +2 51.795589 0.003299 +3 27.566909 -0.029379 +4 15.531444 0.038039 +5 8.990857 0.088752 +6 4.804810 -0.001605 +7 2.574616 -0.142926 +8 1.332789 -0.206444 +9 0.678890 -0.160922 +10 0.231285 0.137129 +11 0.120013 0.452051 +12 0.057871 0.453964 +13 0.027793 0.122926 +S 13 +1 97.609231 0.000165 +2 51.795589 0.004044 +3 27.566909 -0.051760 +4 15.531444 0.062082 +5 8.990857 0.222547 +6 4.804810 -0.077776 +7 2.574616 -0.289946 +8 1.332789 -0.660866 +9 0.678890 0.279645 +10 0.231285 1.245781 +11 0.120013 0.119337 +12 0.057871 -0.566533 +13 0.027793 -0.560143 +S 1 +1 0.027793 1.0 +S 1 +1 0.013 1.0 +P 13 +1 148.055334 0.000088 +2 72.086134 -0.001119 +3 34.462396 0.021186 +4 19.703322 -0.070032 +5 15.218321 -0.047471 +6 7.500730 0.023137 +7 4.198271 0.275852 +8 2.159830 0.433799 +9 1.103715 0.310152 +10 0.573058 0.089124 +11 0.296213 0.010970 +12 0.087733 0.001132 +13 0.036681 0.000101 +P 13 +1 148.055334 0.000055 +2 72.086134 -0.000191 +3 34.462396 -0.002043 +4 19.703322 0.003428 +5 15.218321 0.023890 +6 7.500730 -0.019526 +7 4.198271 -0.041199 +8 2.159830 -0.138172 +9 1.103715 -0.018608 +10 0.573058 -0.118437 +11 0.296213 0.355825 +12 0.087733 0.604126 +13 0.036681 0.252636 +P 13 +1 148.055334 -0.000165 +2 72.086134 0.001444 +3 34.462396 -0.022779 +4 19.703322 0.103668 +5 15.218321 -0.002949 +6 7.500730 -0.008709 +7 4.198271 -0.449059 +8 2.159830 -0.387352 +9 1.103715 0.075969 +10 0.573058 1.025025 +11 0.296213 0.064695 +12 0.087733 -0.729963 +13 0.036681 -0.002806 +P 13 +1 148.055334 0.000029 +2 72.086134 -0.000760 +3 34.462396 0.024992 +4 19.703322 -0.139884 +5 15.218321 -0.010167 +6 7.500730 0.082158 +7 4.198271 0.887724 +8 2.159830 0.082508 +9 1.103715 -1.396107 +10 0.573058 -0.189149 +11 0.296213 1.539261 +12 0.087733 -0.786978 +13 0.036681 -0.131069 +P 1 +1 0.036681 1.0 +P 1 +1 0.018 1.0 +D 11 +1 177.801510 -0.000015 +2 61.108038 0.002224 +3 30.508234 0.026045 +4 14.144383 0.092837 +5 6.846193 0.186362 +6 3.363485 0.268726 +7 1.645977 0.295256 +8 0.795663 0.251833 +9 0.384212 0.161292 +10 0.189273 0.070970 +11 0.091549 0.022879 +D 11 +1 177.801510 0.000016 +2 61.108038 -0.002556 +3 30.508234 -0.029764 +4 14.144383 -0.108691 +5 6.846193 -0.223408 +6 3.363485 -0.283618 +7 1.645977 -0.120676 +8 0.795663 0.193509 +9 0.384212 0.377891 +10 0.189273 0.297292 +11 0.091549 0.174221 +D 11 +1 177.801510 -0.000004 +2 61.108038 0.003190 +3 30.508234 0.038575 +4 14.144383 0.144009 +5 6.846193 0.306792 +6 3.363485 0.241988 +7 1.645977 -0.292647 +8 0.795663 -0.584145 +9 0.384212 -0.027638 +10 0.189273 0.403706 +11 0.091549 0.421169 +D 1 +1 0.091549 1.0 +D 1 +1 0.04 1.0 +F 1 +1 0.283943 1.0 +F 1 +1 1.149919 1.0 +F 1 +1 4.656966 1.0 +G 1 +1 0.995016 1.0 +G 1 +1 2.993316 1.0 + +OXYGEN +S 9 +1 54.775216 -0.0012444 +2 25.616801 0.0107330 +3 11.980245 0.0018889 +4 6.992317 -0.1742537 +5 2.620277 0.0017622 +6 1.225429 0.3161846 +7 0.577797 0.4512023 +8 0.268022 0.3121534 +9 0.125346 0.0511167 +S 1 +1 1.686633 1.0000000 +S 1 +1 0.237997 1.0000000 +P 9 +1 22.217266 0.0104866 +2 10.74755 0.0366435 +3 5.315785 0.0803674 +4 2.660761 0.1627010 +5 1.331816 0.2377791 +6 0.678626 0.2811422 +7 0.333673 0.2643189 +8 0.167017 0.1466014 +9 0.083598 0.0458145 +P 1 +1 0.600621 1.0000000 +P 1 +1 0.184696 1.0000000 +D 1 +1 2.404278 1.0000000 +D 1 +1 0.669340 1.0000000 +F 1 +1 1.423104 1.0000000 + +SULFUR +S 11 +1 315.24967840 0.000233 +2 141.17315500 -0.000557 +3 63.21928635 0.007846 +4 28.31046857 -0.139746 +5 12.67781838 0.011705 +6 5.67730197 0.400954 +7 2.54237414 0.562552 +8 1.13851021 0.135102 +9 0.50984058 0.004551 +10 0.22831365 0.000131 +11 0.10224200 0.000385 +S 11 +1 315.24967840 -0.000035 +2 141.17315500 -0.000046 +3 63.21928635 -0.001545 +4 28.31046857 0.046561 +5 12.67781838 -0.007204 +6 5.67730197 -0.163807 +7 2.54237414 -0.356328 +8 1.13851021 -0.102388 +9 0.50984058 0.476460 +10 0.22831365 0.568771 +11 0.10224200 0.183715 +S 1 +1 0.154095 1.000000 +S 1 +1 0.998096 1.000000 +P 11 +1 105.77262714 -0.000130 +2 50.58545925 0.016880 +3 24.19235256 0.158150 +4 11.56992407 0.258667 +5 5.53328341 0.356166 +6 2.64627711 0.294147 +7 1.26557453 0.091060 +8 0.60525743 0.007367 +9 0.28946265 0.000547 +10 0.13843469 0.000553 +11 0.06620600 -0.000031 +P 11 +1 105.77262714 -0.000224 +2 50.58545925 0.005129 +3 24.19235256 0.038613 +4 11.56992407 0.068551 +5 5.53328341 0.100274 +6 2.64627711 0.091605 +7 1.26557453 -0.063653 +8 0.60525743 -0.290231 +9 0.28946265 -0.414484 +10 0.13843469 -0.297929 +11 0.06620600 -0.101003 +P 1 +1 0.118377 1.000000 +P 1 +1 0.806689 1.000000 +D 1 +1 0.803728 1.000000 +D 1 +1 0.269530 1.000000 +F 1 +1 0.559459 1.000000 + +SCANDIUM +S 13 +1 66.885341 0.000530 +2 33.819599 -0.004820 +3 18.254490 0.001497 +4 11.808446 0.125425 +5 6.900398 -0.270066 +6 3.228933 -0.326605 +7 1.773981 0.289735 +8 0.840523 0.630457 +9 0.472620 0.269883 +10 0.314717 0.139047 +11 0.100371 0.008111 +12 0.048701 -0.002666 +13 0.022635 0.000614 +S 13 +1 66.885341 -0.000134 +2 33.819599 0.001271 +3 18.254490 -0.000752 +4 11.808446 -0.033037 +5 6.900398 0.075355 +6 3.228933 0.090312 +7 1.773981 -0.089219 +8 0.840523 -0.216505 +9 0.472620 -0.176500 +10 0.314717 -0.131181 +11 0.100371 0.341614 +12 0.048701 0.608966 +13 0.022635 0.240473 +S 13 +1 66.885341 -0.000687 +2 33.819599 0.005444 +3 18.254490 -0.015884 +4 11.808446 -0.032814 +5 6.900398 0.108358 +6 3.228933 0.235631 +7 1.773981 -0.311150 +8 0.840523 -0.234723 +9 0.472620 -1.200718 +10 0.314717 1.048196 +11 0.100371 1.607623 +12 0.048701 -0.643134 +13 0.022635 -0.837339 +S 13 +1 66.885341 -0.001496 +2 33.819599 0.011574 +3 18.254490 -0.039542 +4 11.808446 -0.025971 +5 6.900398 0.153997 +6 3.228933 0.460404 +7 1.773981 -0.772294 +8 0.840523 -0.578586 +9 0.472620 -1.812898 +10 0.314717 3.681098 +11 0.100371 -0.583535 +12 0.048701 -2.233456 +13 0.022635 1.905246 +S 1 +1 0.022635 1.0 +S 1 +1 0.011 1.0 +P 13 +1 77.687965 0.000088 +2 39.720143 -0.000755 +3 20.588415 0.006537 +4 11.552484 -0.005944 +5 7.633071 -0.070539 +6 3.765354 -0.014599 +7 2.056424 0.249676 +8 1.048311 0.436532 +9 0.549190 0.325322 +10 0.304981 0.103373 +11 0.166817 0.018978 +12 0.061588 0.001353 +13 0.024836 0.000122 +P 13 +1 77.687965 0.000012 +2 39.720143 0.000002 +3 20.588415 -0.000950 +4 11.552484 -0.000472 +5 7.633071 0.021251 +6 3.765354 -0.002758 +7 2.056424 -0.060262 +8 1.048311 -0.141394 +9 0.549190 -0.081787 +10 0.304981 -0.099327 +11 0.166817 0.309280 +12 0.061588 0.623105 +13 0.024836 0.261500 +P 13 +1 77.687965 -0.000053 +2 39.720143 0.000499 +3 20.588415 -0.004884 +4 11.552484 0.005449 +5 7.633071 0.055621 +6 3.765354 0.002727 +7 2.056424 -0.232938 +8 1.048311 -0.500050 +9 0.549190 -0.218611 +10 0.304981 0.886574 +11 0.166817 0.657112 +12 0.061588 -0.824086 +13 0.024836 -0.171436 +P 13 +1 77.687965 -0.000269 +2 39.720143 0.001710 +3 20.588415 -0.010083 +4 11.552484 0.018798 +5 7.633071 0.049498 +6 3.765354 0.048059 +7 2.056424 -0.409386 +8 1.048311 -0.813409 +9 0.549190 0.676043 +10 0.304981 2.270655 +11 0.166817 -2.757013 +12 0.061588 0.557954 +13 0.024836 0.499453 +P 1 +1 0.024836 1.0 +P 1 +1 0.012 1.0 +D 11 +1 60.996922 0.000056 +2 22.088926 0.005065 +3 10.187383 0.031740 +4 4.631390 0.082146 +5 2.148130 0.159084 +6 1.015784 0.228110 +7 0.487874 0.244131 +8 0.247348 0.234199 +9 0.129854 0.196760 +10 0.062998 0.212891 +11 0.021310 0.072798 +D 11 +1 60.996922 -0.000073 +2 22.088926 -0.006086 +3 10.187383 -0.038466 +4 4.631390 -0.100226 +5 2.148130 -0.193890 +6 1.015784 -0.253318 +7 0.487874 -0.214480 +8 0.247348 0.054136 +9 0.129854 0.267168 +10 0.062998 0.517020 +11 0.021310 0.163524 +D 11 +1 60.996922 0.000057 +2 22.088926 0.008199 +3 10.187383 0.049365 +4 4.631390 0.135710 +5 2.148130 0.246153 +6 1.015784 0.258979 +7 0.487874 -0.122052 +8 0.247348 -0.447750 +9 0.129854 -0.469557 +10 0.062998 0.534917 +11 0.021310 0.466434 +D 1 +1 0.021310 1.0 +D 1 +1 0.01 1.0 +F 1 +1 0.04021 1.0 +F 1 +1 0.172508 1.0 +F 1 +1 0.740081 1.0 +G 1 +1 0.132194 1.0 +G 1 +1 0.411857 1.0 + +TITANIUM +S 13 +1 68.910511 0.000616 +2 33.720700 -0.007501 +3 18.159676 0.012218 +4 12.419305 0.144739 +5 7.532195 -0.328621 +6 3.504444 -0.317517 +7 1.910727 0.357422 +8 0.888840 0.671406 +9 0.447198 0.282226 +10 0.281192 0.038673 +11 0.100258 0.004559 +12 0.046525 -0.001565 +13 0.021840 0.000398 +S 13 +1 68.910511 -0.000156 +2 33.720700 0.001966 +3 18.159676 -0.003994 +4 12.419305 -0.036377 +5 7.532195 0.088593 +6 3.504444 0.085630 +7 1.910727 -0.105993 +8 0.888840 -0.237421 +9 0.447198 -0.235359 +10 0.281192 -0.012960 +11 0.100258 0.433582 +12 0.046525 0.577873 +13 0.021840 0.164360 +S 13 +1 68.910511 0.000635 +2 33.720700 -0.006468 +3 18.159676 0.023444 +4 12.419305 0.038921 +5 7.532195 -0.141180 +6 3.504444 -0.214765 +7 1.910727 0.320151 +8 0.888840 0.451062 +9 0.447198 0.855191 +10 0.281192 -1.209224 +11 0.100258 -1.319481 +12 0.046525 0.866517 +13 0.021840 0.618916 +S 13 +1 68.910511 -0.001178 +2 33.720700 0.011877 +3 18.159676 -0.047240 +4 12.419305 -0.050922 +5 7.532195 0.237746 +6 3.504444 0.403185 +7 1.910727 -0.790961 +8 0.888840 -1.102276 +9 0.447198 0.209446 +10 0.281192 2.527352 +11 0.100258 -1.789041 +12 0.046525 -0.867842 +13 0.021840 1.427395 +S 1 +1 0.021840 1.0 +S 1 +1 0.01 1.0 +P 13 +1 84.914002 0.000093 +2 42.855051 -0.000836 +3 21.700131 0.008679 +4 12.214690 -0.011178 +5 8.319164 -0.077767 +6 4.091071 -0.006113 +7 2.286543 0.271828 +8 1.159810 0.459585 +9 0.591343 0.315900 +10 0.312862 0.071683 +11 0.184828 0.010541 +12 0.068590 0.000045 +13 0.026791 -0.000837 +P 13 +1 84.914002 0.000020 +2 42.855051 -0.000049 +3 21.700131 -0.000761 +4 12.214690 -0.000575 +5 8.319164 0.018284 +6 4.091071 -0.005943 +7 2.286543 -0.043212 +8 1.159810 -0.112513 +9 0.591343 -0.052073 +10 0.312862 -0.092263 +11 0.184828 0.243946 +12 0.068590 0.413101 +13 0.026791 0.543985 +P 13 +1 84.914002 0.000019 +2 42.855051 0.000138 +3 21.700131 -0.004622 +4 12.214690 0.004465 +5 8.319164 0.065760 +6 4.091071 -0.018927 +7 2.286543 -0.222524 +8 1.159810 -0.523890 +9 0.591343 -0.071277 +10 0.312862 0.812712 +11 0.184828 0.625498 +12 0.068590 -0.812189 +13 0.026791 -0.185796 +P 13 +1 84.914002 -0.000257 +2 42.855051 0.001725 +3 21.700131 -0.012646 +4 12.214690 0.029062 +5 8.319164 0.058979 +6 4.091071 0.030806 +7 2.286543 -0.524373 +8 1.159810 -0.720968 +9 0.591343 1.023204 +10 0.312862 1.973874 +11 0.184828 -2.805092 +12 0.068590 0.607954 +13 0.026791 0.447653 +P 1 +1 0.026791 1.0 +P 1 +1 0.013 1.0 +D 11 +1 77.434559 0.000022 +2 27.708477 0.004218 +3 12.914284 0.030087 +4 6.062674 0.084821 +5 2.863898 0.171110 +6 1.386559 0.247451 +7 0.677058 0.277310 +8 0.329864 0.261077 +9 0.159474 0.190336 +10 0.076174 0.119385 +11 0.028570 0.031297 +D 11 +1 77.434559 -0.000025 +2 27.708477 -0.004311 +3 12.914284 -0.030913 +4 6.062674 -0.088049 +5 2.863898 -0.178330 +6 1.386559 -0.234335 +7 0.677058 -0.195775 +8 0.329864 0.065872 +9 0.159474 0.330536 +10 0.076174 0.461229 +11 0.028570 0.184273 +D 11 +1 77.434559 0.000010 +2 27.708477 0.006187 +3 12.914284 0.042630 +4 6.062674 0.127524 +5 2.863898 0.248289 +6 1.386559 0.259761 +7 0.677058 -0.070794 +8 0.329864 -0.519396 +9 0.159474 -0.373658 +10 0.076174 0.455067 +11 0.028570 0.489586 +D 1 +1 0.028570 1.0 +D 1 +1 0.014 1.0 +F 1 +1 0.066981 1.0 +F 1 +1 0.291553 1.0 +F 1 +1 1.269061 1.0 +G 1 +1 0.227422 1.0 +G 1 +1 0.707265 1.0 + +VANADIUM +S 13 +1 68.577621 0.000804 +2 34.937147 -0.011594 +3 17.939491 0.092209 +4 11.262123 -0.045477 +5 6.776264 -0.287983 +6 3.524091 -0.217648 +7 1.938421 0.407509 +8 0.927153 0.658193 +9 0.448420 0.255234 +10 0.209668 0.008620 +11 0.103660 0.002734 +12 0.050630 -0.001161 +13 0.024201 0.000294 +S 13 +1 68.577621 -0.000177 +2 34.937147 0.002791 +3 17.939491 -0.023650 +4 11.262123 0.012504 +5 6.776264 0.078761 +6 3.524091 0.054974 +7 1.938421 -0.118955 +8 0.927153 -0.245341 +9 0.448420 -0.222959 +10 0.209668 0.047809 +11 0.103660 0.415374 +12 0.050630 0.540880 +13 0.024201 0.183421 +S 13 +1 68.577621 -0.000583 +2 34.937147 0.009570 +3 17.939491 -0.085606 +4 11.262123 0.048426 +5 6.776264 0.331239 +6 3.524091 0.140352 +7 1.938421 -0.907962 +8 0.927153 -0.503878 +9 0.448420 0.398938 +10 0.209668 0.971131 +11 0.103660 0.423999 +12 0.050630 -0.628646 +13 0.024201 -0.467495 +S 13 +1 68.577621 -0.000765 +2 34.937147 0.014529 +3 17.939491 -0.139618 +4 11.262123 0.063073 +5 6.776264 0.704193 +6 3.524091 -0.011602 +7 1.938421 -2.311604 +8 0.927153 0.768269 +9 0.448420 2.168920 +10 0.209668 -1.062671 +11 0.103660 -1.218151 +12 0.050630 0.340809 +13 0.024201 0.713322 +S 1 +1 0.024201 1.0 +S 1 +1 0.012 1.0 +P 13 +1 96.215967 0.000069 +2 49.579340 -0.000672 +3 25.638009 0.008199 +4 14.025942 -0.027108 +5 8.740334 -0.053021 +6 4.634840 0.005002 +7 2.553374 0.261986 +8 1.321166 0.433544 +9 0.681285 0.324947 +10 0.349458 0.092342 +11 0.172773 0.008964 +12 0.063300 0.001185 +13 0.033969 0.000104 +P 13 +1 96.215967 0.000040 +2 49.579340 -0.000133 +3 25.638009 -0.000955 +4 14.025942 0.003719 +5 8.740334 0.018866 +6 4.634840 -0.012074 +7 2.553374 -0.057107 +8 1.321166 -0.146433 +9 0.681285 -0.067365 +10 0.349458 -0.068254 +11 0.172773 0.403103 +12 0.063300 0.502668 +13 0.033969 0.261291 +P 13 +1 96.215967 -0.000053 +2 49.579340 0.000023 +3 25.638009 0.004629 +4 14.025942 -0.007755 +5 8.740334 -0.104133 +6 4.634840 -0.017762 +7 2.553374 0.728212 +8 1.321166 0.218826 +9 0.681285 -0.493223 +10 0.349458 -0.838192 +11 0.172773 0.398401 +12 0.063300 0.664589 +13 0.033969 0.033011 +P 13 +1 96.215967 -0.001262 +2 49.579340 0.006419 +3 25.638009 -0.021229 +4 14.025942 0.115777 +5 8.740334 -0.420740 +6 4.634840 0.197742 +7 2.553374 1.575600 +8 1.321166 -1.067913 +9 0.681285 -1.310083 +10 0.349458 1.191147 +11 0.172773 0.550516 +12 0.063300 -0.718788 +13 0.033969 -0.157441 +P 1 +1 0.033969 1.0 +P 1 +1 0.016 1.0 +D 11 +1 89.989649 0.000051 +2 33.132961 0.004804 +3 15.879656 0.029485 +4 7.465803 0.086249 +5 3.551993 0.179728 +6 1.728185 0.261850 +7 0.850498 0.291794 +8 0.417673 0.259356 +9 0.201523 0.174944 +10 0.100711 0.062278 +11 0.058959 0.027653 +D 11 +1 89.989649 -0.000038 +2 33.132961 -0.004590 +3 15.879656 -0.027563 +4 7.465803 -0.082775 +5 3.551993 -0.173494 +6 1.728185 -0.236188 +7 0.850498 -0.149226 +8 0.417673 0.044145 +9 0.201523 0.390500 +10 0.100711 0.203064 +11 0.058959 0.398002 +D 11 +1 89.989649 0.000128 +2 33.132961 0.006652 +3 15.879656 0.044635 +4 7.465803 0.122559 +5 3.551993 0.311147 +6 1.728185 0.288813 +7 0.850498 -0.142246 +8 0.417673 -0.613737 +9 0.201523 -0.123916 +10 0.100711 -0.020235 +11 0.058959 0.733259 +D 1 +1 0.058959 1.0 +D 1 +1 0.027 1.0 +F 1 +1 0.131136 1.0 +F 1 +1 0.552620 1.0 +F 1 +1 2.328788 1.0 +G 1 +1 0.616440 1.0 +G 1 +1 1.977796 1.0 + +ZINC +S 13 + 1 114.485022 0.000429 + 2 61.996430 -0.019339 + 3 40.117132 0.086254 + 4 20.119649 -0.088955 + 5 10.171676 -0.402671 + 6 5.601641 0.067304 + 7 2.864122 0.479215 + 8 1.592779 0.503960 + 9 0.826525 0.222088 + 10 0.263975 0.012203 + 11 0.145302 -0.004300 + 12 0.068195 0.001243 + 13 0.031465 -0.000267 +S 13 + 1 114.485022 -0.000109 + 2 61.996430 0.004459 + 3 40.117132 -0.020067 + 4 20.119649 0.022338 + 5 10.171676 0.096698 + 6 5.601641 -0.021966 + 7 2.864122 -0.128768 + 8 1.592779 -0.181706 + 9 0.826525 -0.162311 + 10 0.263975 0.116264 + 11 0.145302 0.411314 + 12 0.068195 0.494257 + 13 0.031465 0.138103 +S 13 + 1 114.485022 0.000666 + 2 61.996430 0.006269 + 3 40.117132 -0.046603 + 4 20.119649 0.050399 + 5 10.171676 0.363493 + 6 5.601641 -0.242840 + 7 2.864122 -0.382281 + 8 1.592779 -0.861567 + 9 0.826525 0.706077 + 10 0.263975 1.495001 + 11 0.145302 -0.453994 + 12 0.068195 -0.597822 + 13 0.031465 -0.256117 +S 13 + 1 114.485022 0.000704 + 2 61.996430 0.012841 + 3 40.117132 -0.085910 + 4 20.119649 0.117982 + 5 10.171676 0.630164 + 6 5.601641 -0.600344 + 7 2.864122 -1.249060 + 8 1.592779 -0.329498 + 9 0.826525 2.592469 + 10 0.263975 -1.004481 + 11 0.145302 -1.379514 + 12 0.068195 1.046842 + 13 0.031465 0.324676 +S 1 + 1 0.031465 1.0 +S 1 + 1 0.015 1.0 +P 13 + 1 158.770986 -0.000153 + 2 75.802876 0.001893 + 3 44.547824 0.010461 + 4 31.445269 -0.045141 + 5 13.080125 -0.084201 + 6 7.788616 0.104973 + 7 4.195040 0.307714 + 8 2.362276 0.368563 + 9 1.302584 0.286336 + 10 0.660704 0.095156 + 11 0.249042 0.005851 + 12 0.091781 -0.000034 + 13 0.048931 0.000252 +P 13 + 1 158.770986 0.000053 + 2 75.802876 -0.000571 + 3 44.547824 -0.001073 + 4 31.445269 0.007463 + 5 13.080125 0.018676 + 6 7.788616 -0.028090 + 7 4.195040 -0.054438 + 8 2.362276 -0.093744 + 9 1.302584 -0.054169 + 10 0.660704 -0.007972 + 11 0.249042 0.356198 + 12 0.091781 0.412399 + 13 0.048931 0.361321 +P 13 + 1 158.770986 -0.000170 + 2 75.802876 0.000604 + 3 44.547824 -0.019987 + 4 31.445269 0.061153 + 5 13.080125 0.067317 + 6 7.788616 -0.139211 + 7 4.195040 -0.527041 + 8 2.362276 -0.176194 + 9 1.302584 0.037129 + 10 0.660704 1.079322 + 11 0.249042 -0.050149 + 12 0.091781 -0.688971 + 13 0.048931 0.037331 +P 13 + 1 158.770986 -0.000781 + 2 75.802876 0.007855 + 3 44.547824 -0.008671 + 4 31.445269 -0.040553 + 5 13.080125 -0.200062 + 6 7.788616 0.528599 + 7 4.195040 0.528552 + 8 2.362276 0.243576 + 9 1.302584 -1.807182 + 10 0.660704 0.629496 + 11 0.249042 1.137613 + 12 0.091781 -1.067150 + 13 0.048931 0.022190 +P 1 + 1 0.048931 1.0 +P 1 + 1 0.024 1.0 +D 11 + 1 270.014061 -0.000016 + 2 100.161579 0.000696 + 3 43.530609 0.013536 + 4 21.262419 0.069350 + 5 10.577821 0.149559 + 6 5.343620 0.239588 + 7 2.704857 0.286744 + 8 1.353018 0.271459 + 9 0.660873 0.202426 + 10 0.309149 0.103307 + 11 0.133879 0.023211 +D 11 + 1 270.014061 0.000013 + 2 100.161579 -0.000889 + 3 43.530609 -0.018640 + 4 21.262419 -0.094646 + 5 10.577821 -0.215659 + 6 5.343620 -0.322469 + 7 2.704857 -0.197529 + 8 1.353018 0.164448 + 9 0.660873 0.410017 + 10 0.309149 0.327838 + 11 0.133879 0.105749 +D 11 + 1 270.014061 0.000007 + 2 100.161579 0.000868 + 3 43.530609 0.021631 + 4 21.262419 0.107748 + 5 10.577821 0.278997 + 6 5.343620 0.314543 + 7 2.704857 -0.241926 + 8 1.353018 -0.602415 + 9 0.660873 -0.118013 + 10 0.309149 0.545482 + 11 0.133879 0.363829 +D 1 + 1 0.133879 1.0 +D 1 + 1 0.06 1.0 +F 1 + 1 0.385246 1.0 +F 1 + 1 1.520399 1.0 +F 1 + 1 6.000349 1.0 +G 1 + 1 1.418972 1.0 +G 1 + 1 4.099533 1.0 + +COPPER +S 13 +1 104.471138 0.000741 +2 55.955221 -0.013953 +3 30.553953 0.105266 +4 16.942394 -0.129399 +5 9.452707 -0.362738 +6 5.174537 0.013266 +7 2.779171 0.489288 +8 1.441817 0.562088 +9 0.710674 0.190047 +10 0.241540 0.005635 +11 0.129621 -0.000582 +12 0.059229 -0.000024 +13 0.027110 0.000030 +S 13 +1 104.471138 -0.000133 +2 55.955221 0.002999 +3 30.553953 -0.024310 +4 16.942394 0.031986 +5 9.452707 0.089149 +6 5.174537 -0.010750 +7 2.779171 -0.128224 +8 1.441817 -0.215720 +9 0.710674 -0.149559 +10 0.241540 0.142917 +11 0.129621 0.446307 +12 0.059229 0.484643 +13 0.027110 0.093069 +S 13 +1 104.471138 0.000210 +2 55.955221 0.003806 +3 30.553953 -0.047312 +4 16.942394 0.059957 +5 9.452707 0.250642 +6 5.174537 -0.119102 +7 2.779171 -0.314069 +8 1.441817 -0.689300 +9 0.710674 0.403050 +10 0.241540 1.270440 +11 0.129621 -0.029029 +12 0.059229 -0.622157 +13 0.027110 -0.442074 +S 13 +1 104.471138 0.000366 +2 55.955221 0.006720 +3 30.553953 -0.091493 +4 16.942394 0.142263 +5 9.452707 0.471881 +6 5.174537 -0.319708 +7 2.779171 -1.068255 +8 1.441817 -0.615049 +9 0.710674 2.261282 +10 0.241540 -0.020059 +11 0.129621 -1.815746 +12 0.059229 0.474174 +13 0.027110 0.713597 +S 1 +1 0.027110 1.0 +S 1 +1 0.013 1.0 +P 13 +1 159.152840 0.000026 +2 83.322776 -0.000402 +3 44.840311 0.007405 +4 25.020360 -0.030714 +5 13.610016 -0.074348 +6 7.761318 0.043430 +7 4.303947 0.289703 +8 2.290080 0.413467 +9 1.202173 0.303762 +10 0.607647 0.093494 +11 0.257656 0.006663 +12 0.090897 0.000567 +13 0.041925 0.000176 +P 13 +1 159.152840 0.000034 +2 83.322776 -0.000129 +3 44.840311 -0.000802 +4 25.020360 0.004747 +5 13.610016 0.018595 +6 7.761318 -0.017692 +7 4.303947 -0.052614 +8 2.290080 -0.110349 +9 1.202173 -0.054701 +10 0.607647 -0.026655 +11 0.257656 0.335880 +12 0.090897 0.509478 +13 0.041925 0.302559 +P 13 +1 159.152840 -0.000228 +2 83.322776 0.001414 +3 44.840311 -0.010290 +4 25.020360 0.043896 +5 13.610016 0.052865 +6 7.761318 -0.056565 +7 4.303947 -0.480715 +8 2.290080 -0.315984 +9 1.202173 0.075679 +10 0.607647 1.060747 +11 0.257656 -0.008061 +12 0.090897 -0.701601 +13 0.041925 0.006941 +P 13 +1 159.152840 -0.000412 +2 83.322776 0.001957 +3 44.840311 0.000640 +4 25.020360 -0.036753 +5 13.610016 -0.147193 +6 7.761318 0.297782 +7 4.303947 0.705271 +8 2.290080 0.196466 +9 1.202173 -1.659406 +10 0.607647 0.391500 +11 0.257656 1.243284 +12 0.090897 -0.957529 +13 0.041925 -0.056091 +P 1 +1 0.041925 1.0 +P 1 +1 0.02 1.0 +D 11 +1 226.693527 0.000015 +2 73.010278 0.004108 +3 38.536518 0.028223 +4 18.726700 0.069323 +5 9.155485 0.156045 +6 4.540884 0.251238 +7 2.241175 0.297463 +8 1.085869 0.274981 +9 0.510612 0.193098 +10 0.229608 0.086393 +11 0.095781 0.014645 +D 11 +1 226.693527 -0.000013 +2 73.010278 -0.005252 +3 38.536518 -0.034982 +4 18.726700 -0.088950 +5 9.155485 -0.207194 +6 4.540884 -0.302597 +7 2.241175 -0.179327 +8 1.085869 0.169069 +9 0.510612 0.405904 +10 0.229608 0.341871 +11 0.095781 0.117080 +D 11 +1 226.693527 0.000016 +2 73.010278 0.006157 +3 38.536518 0.040361 +4 18.726700 0.106038 +5 9.155485 0.263299 +6 4.540884 0.288496 +7 2.241175 -0.186745 +8 1.085869 -0.591539 +9 0.510612 -0.138681 +10 0.229608 0.547749 +11 0.095781 0.362353 +D 1 +1 0.095781 1.0 +D 1 +1 0.045 1.0 +F 1 +1 0.331485 1.0 +F 1 +1 1.316717 1.0 +F 1 +1 5.230236 1.0 +G 1 +1 1.168290 1.0 +G 1 +1 3.445758 1.0 diff --git a/data/pseudo/ncsu b/data/pseudo/ncsu new file mode 100644 index 00000000..ee17ba13 --- /dev/null +++ b/data/pseudo/ncsu @@ -0,0 +1,183 @@ +H GEN 0 1 +3 +-10.851924053 2 21.7769665504 +1.0 1 21.2435950826 +21.2435950826 3 21.2435950826 +1 +0.0 2 1.0 + +C GEN 2 1 +3 +4.0 1 14.43502 +57.74008 3 8.39889 +-25.81955 2 7.38188 +1 +52.13345 2 7.76079 + +Cl GEN 10 2 +3 +7.0 1 22.71655173 +159.01586213 3 78.57185685 +-15.6531065 2 7.47352436 +2 +6.50888648 2 17.23708573 +46.763467 2 4.31148447 +2 +2.9946477 2 11.38275704 +28.0170341 2 3.83218762 + +Co GEN 10 2 +4 +17.0 1 24.7400138129 +420.580234819 3 23.5426031368 +-194.630579018 2 24.0406241364 +-2.94301943013 2 10.237411369 +2 +270.86974114 2 23.0205711168 +54.1910212498 2 10.9219568474 +2 +200.63032558 2 25.3244045243 +38.9480947892 2 10.6533915029 + +Cr GEN 10 2 +4 +14.0 1 18.2809107439 +255.932750414 3 17.0980065531 +-132.018263171 2 16.7226727605 +-0.773887613451 2 5.02865105891 +2 +219.481462096 2 16.9007876081 +28.079331766 2 7.33662150761 +2 +139.983968717 2 17.3197451654 +19.5483578632 2 6.92409757503 + +F GEN 2 1 +3 +7.0 1 11.3954401213 +79.7680808491 3 10.49201883 +-49.4990068225 2 10.2868054098 +1 +51.3934743997 2 11.3903478843 + +Fe GEN 10 2 +4 +16.0 1 23.2209171361 +371.534674178 3 23.5471467972 +-181.226034452 2 23.4725634461 +-2.3730523614 2 9.85238815041 +2 +277.500325475 2 22.2106269743 +46.2049558527 2 9.51515800919 +2 +194.998750566 2 24.5700087185 +31.6794513291 2 8.86648776669 + +Mn GEN 10 2 +4 +15.0 1 21.9061889166 +328.592833748 3 21.3460106503 +-162.049880237 2 21.2709151562 +-1.85679609726 2 7.90771171833 +2 +244.669998154 2 18.9263045646 +33.5399867643 2 8.31114792811 +2 +162.350195446 2 20.162449313 +24.1593874179 2 7.79269955633 + +Ni GEN 10 2 +4 +18.0 1 37.839331506 +681.107967108 3 23.875701156 +-173.162219465 2 19.8803935987 +0.34274858261 2 3.56565870195 +2 +91.6513902571 2 13.545098213 +331.659352198 2 27.7907700999 +2 +7.5147228016 2 6.46792786898 +265.586894944 2 23.6921476759 + +O GEN 2 1 +3 +6.0 1 12.30997 +73.85984 3 14.76962 +-47.876 2 13.71419 +1 +85.86406 2 13.65512 + +S GEN 2 1 +3 + 14.00000000 1 17.46806994 + 244.55297916 3 16.40396851 + -128.37752591 2 16.71429998 +2 + 30.00006536 2 54.87912854 + 125.50010056 2 31.32968867 + +Sc GEN 10 2 +4 +11.0 1 16.0484863686 +176.533350054 3 14.07764439 +-83.673420518 2 11.993486653 +0.331064789149 2 3.75115298216 +2 +153.959870288 2 11.4712713921 +14.9643185607 2 5.00756742752 +2 +97.2094454291 2 11.4449481137 +10.8162163087 2 4.78509457131 + +Ti GEN 10 2 +4 +12.0 1 18.4136620219 +220.963944263 3 15.9229241432 +-94.2902582468 2 13.6500062314 +0.0979114248227 2 5.0955521057 +2 +173.946572359 2 12.7058061392 +18.8376833381 2 6.11178551988 +2 +111.45672882 2 12.6409192965 +11.1770268269 2 5.35437415684 + +V GEN 10 2 +4 +13.0 1 20.3216891426 +264.181958854 3 19.5969804012 +-115.292932083 2 17.3314734817 +-0.662887260057 2 5.12320657929 +2 +195.567138911 2 15.1250215054 +22.8864283476 2 6.2989891447 +2 +126.421195008 2 15.9385511327 +16.0359712766 2 5.74006266866 + +Zn GEN 10 2 +4 +20.0 1 35.8079761618 +716.159523235 3 34.536460837 +-204.683933235 2 28.6283017827 +0.760266144617 2 7.9623968256 +2 +95.8764043739 2 14.6349869153 +431.708043027 2 35.0214135667 +2 +74.0127004894 2 14.5742930415 +313.577705639 2 42.2297923499 + +Cu GEN 10 2 +4 +19.0 1 31.5381126304 +599.224139977 3 31.0692553147 +-244.689154841 2 30.5903586806 +-1.2934952584 2 14.0514106386 +2 +66.2756081341 2 12.7723591969 +370.71371825 2 29.355622426 +2 +49.7626505709 2 12.5247148487 +271.662810283 2 33.5169454376 + diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index ad653c8c..dc739c75 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -1,6 +1,6 @@ use bitmasks - BEGIN_PROVIDER [ integer, mrmode ] +BEGIN_PROVIDER [ integer, mrmode ] mrmode = 0 END_PROVIDER diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index f76a1424..319d0603 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -216,11 +216,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:) double precision :: haj, phase, phase2 - double precision :: f(N_states), ci_inv(N_states) integer :: exc(0:2,2,2) integer :: h1,h2,p1,p2,s1,s2 integer(bit_kind) :: tmp_det(Nint,2) - integer :: iint, ipos integer :: i_state, k_sd, l_sd, i_I, i_alpha integer(bit_kind),allocatable :: miniList(:,:,:) @@ -422,9 +420,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ij_s2_, i_generator,n_selected,det_b enddo enddo - do i_state=1,N_states - ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state) - enddo do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) hla = hij_cache(k_sd) @@ -1118,3 +1113,135 @@ end +subroutine get_cc_coef(tq,c_alpha) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: tq(N_int,2) + double precision, intent(out) :: c_alpha(N_states) + + integer :: k + integer :: degree1, degree2, degree + + double precision :: hla, hka, dIk(N_states), dka(N_states), dIa(N_states) + double precision :: phase, phase2 + integer :: exc(0:2,2,2) + integer :: h1,h2,p1,p2,s1,s2 + integer(bit_kind) :: tmp_det(N_int,2) + integer :: i_state, k_sd, l_sd, i_I + logical :: ok + + if (perturbative_triples) then + PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat + endif + + + c_alpha(1:N_states) = 0.d0 + + do i_I=1,N_det_ref + ! Find triples and quadruple grand parents + call get_excitation_degree(tq,psi_ref(1,1,i_I),degree1,N_int) + if (degree1 < 3) then + return + endif + enddo + + ! |I> + do i_I=1,N_det_ref + ! Find triples and quadruple grand parents + call get_excitation_degree(tq,psi_ref(1,1,i_I),degree1,N_int) + if (degree1 > 4) then + cycle + endif + if ( (degree1 < 3).or.(degree1 > 4) ) stop 'bug' + + do i_state=1,N_states + dIa(i_state) = 0.d0 + enddo + + ! |alpha> + do k_sd=1,N_det_non_ref + + call get_excitation_degree(tq,psi_non_ref(1,1,k_sd),degree,N_int) + if (degree > 2) then + cycle + endif + + call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,k_sd),degree,N_int) + if (degree > 2) then + cycle + endif + + ! + + ! |l> = Exc(k -> alpha) |I> + call get_excitation(psi_non_ref(1,1,k_sd),tq,exc,degree2,phase,N_int) + call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2) + + tmp_det(1:N_int,1:2) = psi_ref(1:N_int,1:2,i_I) + + call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, N_int) + + do i_state=1,N_states + dIK(i_state) = dij(i_I, k_sd, i_state) + enddo + + ! + do i_state=1,N_states + dka(i_state) = 0.d0 + enddo + + if (ok) then + do l_sd=k_sd+1,N_det_non_ref + call get_excitation_degree(tmp_det,psi_non_ref(1,1,l_sd),degree,N_int) + if (degree == 0) then + call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),exc,degree,phase2,N_int) + do i_state=1,N_states + dka(i_state) = dij(i_I, l_sd, i_state) * phase * phase2 + enddo + exit + endif + enddo + + else if (perturbative_triples) then + ! Linked + + call i_h_j(tq,psi_non_ref(1,1,k_sd),N_int,hka) + if (dabs(hka) > 1.d-12) then + double precision :: Delta_E(N_states) + call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq,Delta_E) + + do i_state=1,N_states + ASSERT (Delta_E(i_state) < 0.d0) + dka(i_state) = hka / Delta_E(i_state) + enddo + endif + + endif + + if (perturbative_triples.and. (degree2 == 1) ) then + call i_h_j(psi_ref(1,1,i_I),tmp_det,N_int,hka) + call i_h_j(tq,psi_non_ref(1,1,k_sd),N_int,hla) + hka = hla - hka + if (dabs(hka) > 1.d-12) then + call get_delta_e_dyall_general_mp(psi_ref(1,1,i_I),tq,Delta_E) + do i_state=1,N_states + ASSERT (Delta_E(i_state) < 0.d0) + dka(i_state) = hka / Delta_E(i_state) + enddo + endif + + endif + + do i_state=1,N_states + dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state) + enddo + enddo + + do i_state=1,N_states + c_alpha(i_state) += dIa(i_state) * psi_ref_coef(i_I,i_state) + enddo + + enddo + +end diff --git a/plugins/mrcepa0/save_mrcc_wavefunction.irp.f b/plugins/mrcepa0/save_mrcc_wavefunction.irp.f new file mode 100644 index 00000000..49a38557 --- /dev/null +++ b/plugins/mrcepa0/save_mrcc_wavefunction.irp.f @@ -0,0 +1,50 @@ +program save_mrcc_wf + implicit none + + threshold_generators = 1.d0 + threshold_selectors = 1.d0 + TOUCH threshold_generators threshold_selectors + + mrmode=5 + read_wf = .True. + SOFT_TOUCH read_wf mrmode + call generate_all_alpha_beta_det_products + + call run1 + call run2 +end + +subroutine run1 + implicit none + + integer :: k + double precision :: c_alpha(N_states) + call set_generators_bitmasks_as_holes_and_particles + + do k=1,N_det + if (maxval(abs(psi_coef(k,1:N_states))) == 0.d0) then + call get_cc_coef(psi_det(1,1,k), c_alpha) + psi_coef(k,1:N_states) = c_alpha(1:N_states) + endif + enddo + SOFT_TOUCH psi_coef +end + +subroutine run2 + implicit none + + integer :: k + double precision :: c_alpha(N_states) + + psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det) + psi_coef(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states) + do k=N_det,1,-1 + if (maxval(abs(psi_coef(k,1:N_states))) > 0.d0) then + exit + endif + enddo + N_det = k + SOFT_TOUCH N_det psi_coef psi_det + call save_wavefunction +end + diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index d01c80ff..276755fa 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -721,6 +721,7 @@ subroutine apply_excitation(det, exc, res, ok, Nint) case default print *, degree print *, "apply ex" + print *, 1.d0/0.d0 ! For traceback STOP end select ! END INLINE diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f index ffa7c269..9a39212c 100644 --- a/src/Determinants/spindeterminants.irp.f +++ b/src/Determinants/spindeterminants.irp.f @@ -671,7 +671,10 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate) do i=1,N_det norm(1) += psi_average_norm_contrib_sorted(i) if (truncate) then - if (norm(1) >= 0.999999d0) then + if (norm(1) >= 1.d0) then + exit + endif + if (psi_average_norm_contrib_sorted(i) == 0.d0) then exit endif endif