srDFT_GW/Data/GW71_FCI_def2SVP.dat

68 lines
7.9 KiB
Plaintext

10028-15-6 -224.70764088 -224.25740896 -0.1683709143 -0.1556685642 -0.1879392936 -0.1744096987 -0.1670782996 -0.1537226338
10043-11-5 -79.13281667 -78.70033115 -0.0523254553 -0.0442919285 -0.0511463281 -0.0433542581 -0.0412347718 -0.0345748727
12185-09-0 -681.50394885 -681.12361622 -0.0610895555 -0.0504235172 -0.0545413126 -0.0454633788 -0.0486062304 -0.0395797877
12190-70-4 -3278.10648193 -3277.85333986 -0.6792585695 -0.6731172458 -0.9447889205 -0.9399077278 -0.8825699495 -0.8776461008
124-38-9 -187.98275861 -187.49209564 -0.1403383661 -0.1282606089 -0.1544386440 -0.1416023633 -0.1387807094 -0.1257081739
1304-56-9 -89.56392566 -89.16555508 -0.1095387787 -0.0976789644 -0.1112993809 -0.0991724258 -0.1008689656 -0.0905072683
1309-48-4 -274.48527648 -274.16743065 -0.2707565187 -0.2635628088 -0.3241526715 -0.3173507924 -0.2992970832 -0.2943540052
13283-31-3 -26.48768965 -26.00394328 -0.0223624507 -0.0171006723 -0.0199226379 -0.0150643359 -0.0169779861 -0.0126246307
1333-74-0 -1.16335042 -0.56592826 -0.0058964151 0.0000000000 -0.0053214663 0.0000000000 -0.0043813303 -0.0000000000
13768-60-0 -124.27214156 -123.87465385 -0.0881706110 -0.0817173459 -0.1019939460 -0.0960739002 -0.0909282019 -0.0858455652
14452-59-6 -14.88742433 -14.70114244 -0.0735883882 -0.0702661295 -0.0669588176 -0.0645363274 -0.0639081198 -0.0619317835
1590-87-0 -581.43086043 -580.98864839 -0.0562955352 -0.0507878368 -0.0483955788 -0.0436888422 -0.0456616639 -0.0411761782
1603-84-5 -2512.75318924 -2512.38143323 -0.3731120494 -0.3622706707 -0.4580839480 -0.4472230103 -0.4256837778 -0.4144483861
17108-85-9 -2382.76479312 -2382.41668592 -0.3030881217 -0.2937826353 -0.3601011400 -0.3503600067 -0.3327332365 -0.3237749975
17739-47-8 -395.29483581 -394.87561200 -0.0688470020 -0.0580146564 -0.0663736367 -0.0557864870 -0.0576998533 -0.0467597069
19287-45-7 -53.04355170 -52.59812424 -0.0470886933 -0.0419694082 -0.0420429043 -0.0372867636 -0.0378240788 -0.0334576590
23878-46-8 -4468.32180250 -4467.96578180 -0.5454042829 -0.5373182684 -0.6889015559 -0.6816509039 -0.6413333897 -0.6342470269
25681-79-2 -323.61205422 -323.43533269 -0.4124002090 -0.4104131872 -0.5002833642 -0.4989185823 -0.4682346095 -0.4669005553
25681-80-5 -1198.27591413 -1198.12979544 -0.2837074924 -0.2822723105 -0.3385527012 -0.3374642509 -0.3077362805 -0.3065580288
302-01-2 -111.47140725 -111.13002019 -0.0966120660 -0.0880909651 -0.0990660504 -0.0904650407 -0.0892481587 -0.0809455141
463-58-1 -510.52347918 -510.12539815 -0.1276061448 -0.1150615700 -0.1310250686 -0.1189948552 -0.1189015813 -0.1069760933
50-00-0 -114.12202027 -113.73419946 -0.0893454599 -0.0797328197 -0.0950945734 -0.0847036253 -0.0842986943 -0.0745316465
544-92-3 -1731.58236265 -1731.21986878 -0.4059980424 -0.3930671203 -0.5395051936 -0.5253345813 -0.5020285989 -0.4883983118
593-60-2 -2649.98396693 -2649.60197237 -0.3755185808 -0.3648934846 -0.4616544865 -0.4503259225 -0.4319794501 -0.4207969769
593-66-8 -2074.90595110 -2074.60621639 -0.0838351864 -0.0809246696 -0.0828471940 -0.0797535984 -0.0756977141 -0.0728327509
630-08-0 -112.91910262 -112.41612153 -0.0787144736 -0.0684090412 -0.0827266458 -0.0729081533 -0.0717614224 -0.0610191046
64-17-5 -154.50109216 -154.13044971 -0.1324883016 -0.1230471004 -0.1368521101 -0.1265112929 -0.1259884185 -0.1160925019
64-18-6 -189.14993161 -188.74028466 -0.1495436498 -0.1384646541 -0.1631521300 -0.1511760162 -0.1480439401 -0.1366826052
67-56-1 -115.32389644 -114.93214296 -0.0986536101 -0.0890929688 -0.1041008942 -0.0936239291 -0.0940128710 -0.0839291575
74-82-8 -40.35742813 -39.83407425 -0.0389514574 -0.0331275255 -0.0368582201 -0.0312572870 -0.0323272570 -0.0271088937
74-84-0 -79.52272171 -79.06014982 -0.0727065193 -0.0672117233 -0.0694550317 -0.0640212101 -0.0631755603 -0.0582852494
74-85-1 -78.29335908 -77.81727157 -0.0656013679 -0.0593314583 -0.0628080697 -0.0565354142 -0.0561443801 -0.0501506013
74-86-2 -77.04734124 -76.63270390 -0.0586481148 -0.0501213400 -0.0557097748 -0.0482141716 -0.0489092979 -0.0419924842
74-90-8 -93.10743019 -92.61302272 -0.0683919748 -0.0584671816 -0.0685360038 -0.0587782472 -0.0597185468 -0.0493409170
74-98-6 -118.68394552 -118.27203626 -0.1066559808 -0.1013893742 -0.1024190950 -0.0972137491 -0.0956721778 -0.0909462417
7439-90-9 -2751.90593814 -2751.39992611 -0.3294437779 -0.3157007615 -0.4240562617 -0.4088494920 -0.3963681413 -0.3817769857
7440-01-9 -128.56495370 -127.79004460 -0.0927119619 -0.0778441759 -0.1149987204 -0.0969790106 -0.1047904333 -0.0882641699
7440-37-1 -526.77680469 -526.21813221 -0.0773466195 -0.0615555506 -0.0793127961 -0.0626532290 -0.0724839277 -0.0565524346
7440-59-7 -2.88693108 -1.99362316 -0.0119073329 0.0000000000 -0.0123002737 0.0000000000 -0.0111730848 -0.0000000000
7446-09-5 -547.46490709 -547.03076621 -0.1621985772 -0.1494865671 -0.1753136173 -0.1621327732 -0.1587276526 -0.1460499697
75-01-4 -537.19984545 -536.84496670 -0.1246052364 -0.1145216259 -0.1209838592 -0.1115668963 -0.1120393004 -0.1033493726
75-02-5 -177.23710363 -176.86078624 -0.1395629208 -0.1309729572 -0.1529338049 -0.1448803437 -0.1394492104 -0.1321072672
75-07-0 -153.30336868 -152.94638916 -0.1234434767 -0.1139702537 -0.1280184921 -0.1177943864 -0.1168574080 -0.1071671813
75-15-0 -833.06287430 -832.71049039 -0.1151784795 -0.1024935927 -0.1082701438 -0.0964687220 -0.1005322340 -0.0881990639
75-19-4 -117.45185414 -117.06045405 -0.1008592359 -0.0936558234 -0.0974150732 -0.0905124716 -0.0905461791 -0.0836175901
7580-67-8 -8.00791009 -7.72523040 -0.0414380923 -0.0354554051 -0.0369040115 -0.0321155244 -0.0355280403 -0.0308154279
7647-01-0 -460.10262013 -459.65613201 -0.0638064836 -0.0499596112 -0.0613361482 -0.0478354263 -0.0557405199 -0.0427718087
7647-14-5 -621.37555402 -621.06456401 -0.2748526834 -0.2607054758 -0.3156987808 -0.3019097479 -0.2945712446 -0.2811769385
7664-39-3 -100.13964631 -99.56624125 -0.0806793715 -0.0682853984 -0.0958567991 -0.0812680611 -0.0860976024 -0.0727330194
7664-41-7 -56.35553992 -55.97636910 -0.0515670396 -0.0426081941 -0.0522794101 -0.0433820466 -0.0460707992 -0.0376657903
7693-26-7 -599.68155157 -599.46713974 -0.1475689977 -0.1415453482 -0.1737411517 -0.1690930627 -0.1582047530 -0.1534778298
7722-84-1 -151.05823290 -150.59585480 -0.1227513771 -0.1117727210 -0.1356249001 -0.1238411178 -0.1211483238 -0.1100232690
7726-95-6 -5144.65974187 -5144.27980244 -0.6203486902 -0.6077330017 -0.7926241365 -0.7790956351 -0.7416057623 -0.7285845949
7727-37-9 -109.17742514 -108.61825116 -0.0779406018 -0.0675967777 -0.0815364323 -0.0708839883 -0.0704957504 -0.0586879493
7732-18-5 -76.17533981 -75.73176902 -0.0657215564 -0.0549374050 -0.0721733651 -0.0603790609 -0.0640327735 -0.0530763668
7758-02-3 -3171.55711171 -3171.27280696 -0.4589713148 -0.4473751502 -0.5719127800 -0.5602917242 -0.5307711377 -0.5191888157
7782-41-4 -198.91777880 -198.34893869 -0.1497073623 -0.1359798263 -0.1784381038 -0.1625321989 -0.1593926358 -0.1441150019
7782-50-5 -918.95931005 -918.55107785 -0.1225350828 -0.1071630161 -0.1187556847 -0.1033843763 -0.1080987539 -0.0934741672
7782-65-2 -2077.68640345 -2077.23215215 -0.2659737332 -0.2610699723 -0.3297907677 -0.3255629456 -0.3056999067 -0.3015380992
7782-79-8 -164.23774779 -163.85862956 -0.1234651738 -0.1127346182 -0.1284041525 -0.1177159170 -0.1152059890 -0.1044733489
7783-06-4 -398.73595553 -398.37246066 -0.0501913122 -0.0388690493 -0.0460553807 -0.0358118203 -0.0415157823 -0.0315562621
7783-40-6 -398.80925191 -398.31404918 -0.3708071372 -0.3578756832 -0.4489864506 -0.4352022742 -0.4151916512 -0.4020348772
7784-42-1 -2235.92526280 -2235.55158495 -0.2789864603 -0.2724330547 -0.3493372871 -0.3430769446 -0.3246841504 -0.3185730487
7786-30-3 -1118.74237008 -1118.32572737 -0.3399261641 -0.3254124604 -0.3846431055 -0.3701629010 -0.3602453389 -0.3462429513
7789-24-4 -107.05734788 -106.66173867 -0.1180741751 -0.1054496485 -0.1295945795 -0.1157783751 -0.1187252614 -0.1062082599
7803-51-2 -342.52925934 -342.15271381 -0.0376917705 -0.0301728140 -0.0329693192 -0.0268812187 -0.0294017109 -0.0235384736
7803-62-5 -291.30254523 -290.83715219 -0.0295147722 -0.0241267100 -0.0250596971 -0.0205033199 -0.0223444347 -0.0177516297