/usr/share/psi/efpfrag/acetamide-gp.efp is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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Acetamide, S66 gas phase monomer, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01C1 0.0830747972 0.1610095624 -0.0105864918 12.0000000 6.0
A02O2 0.8910940792 2.3188070320 0.0062510425 15.9949100 8.0
A03N3 1.6420522264 -1.8980374351 -0.0378382042 14.0030700 7.0
A04H4 3.4978381862 -1.5949093684 0.2219517027 1.0078250 1.0
A05H5 0.9616386670 -3.6439844216 0.2306957031 1.0078250 1.0
A06C6 -2.7057001115 -0.4513049370 0.0006425905 12.0000000 6.0
A07H7 -3.3444624637 -0.6179739748 1.9500693085 1.0078250 1.0
A08H8 -3.1229467884 -2.2102212039 -0.9770454887 1.0078250 1.0
A09H9 -3.7224653345 1.0944357579 -0.8807423190 1.0078250 1.0
BO21 0.4870844382 1.2399082972 -0.0021677246 0.0000000 0.0
BO31 0.8625635118 -0.8685139364 -0.0242123480 0.0000000 0.0
BO43 2.5699452063 -1.7464734018 0.0920567493 0.0000000 0.0
BO53 1.3018454467 -2.7710109284 0.0964287494 0.0000000 0.0
BO61 -1.3113126571 -0.1451476873 -0.0049719506 0.0000000 0.0
BO76 -3.0250812876 -0.5346394559 0.9753559495 0.0000000 0.0
BO86 -2.9143234500 -1.3307630705 -0.4882014491 0.0000000 0.0
BO96 -3.2140827230 0.3215654104 -0.4400498642 0.0000000 0.0
STOP
MONOPOLES
A01C1 -4.6959754963 6.00000
A02O2 -8.4854564205 8.00000
A03N3 -7.5241037425 7.00000
A04H4 -0.6019385563 1.00000
A05H5 -0.6265863061 1.00000
A06C6 -5.9986782625 6.00000
A07H7 -0.7059170984 1.00000
A08H8 -0.7985320019 1.00000
A09H9 -0.7182241731 1.00000
BO21 -0.5478014298 0.00000
BO31 -0.0691270221 0.00000
BO43 -0.2195753828 0.00000
BO53 -0.2053661532 0.00000
BO61 0.1425485244 0.00000
BO76 -0.3199606644 0.00000
BO86 -0.2759479884 0.00000
BO96 -0.3493578260 0.00000
STOP
DIPOLES
A01C1 0.7509791086 0.1772462605 0.0134846312
A02O2 -0.2797811137 -0.3630914819 -0.0637031491
A03N3 0.1912358094 -0.2214250343 -0.0791771708
A04H4 0.0605124023 0.0088096671 0.0066634939
A05H5 -0.0083005243 -0.0683676307 0.0066768043
A06C6 -0.2076553201 -0.0432673481 0.0048906223
A07H7 -0.0095197270 0.0042632626 0.0254997808
A08H8 -0.0310609593 -0.0470917590 -0.0293040958
A09H9 -0.0230028473 0.0349314813 -0.0173762138
BO21 0.1665153353 0.0928046755 0.0629818129
BO31 -0.2297741244 -0.0194651199 0.1059607800
BO43 -0.1470056154 -0.0003490385 0.0287787074
BO53 0.0314559265 0.1484972557 -0.0164273694
BO61 -0.3112075850 0.0885458646 -0.0179729177
BO76 0.0500517278 0.0049614825 -0.2670995430
BO86 0.0312827031 0.2134970489 0.0944372886
BO96 0.1173193225 -0.1698762197 0.0990209880
STOP
QUADRUPOLES
A01C1 -3.8475754092 -3.2708773485 -3.2844755515 -0.0357152344 >
-0.0470706422 0.0200944575
A02O2 -4.8691224521 -4.1836565951 -4.5874963774 0.3708462619 >
-0.0015922840 0.0348837852
A03N3 -5.0426103278 -4.9280031641 -6.0959868188 0.0309962817 >
0.0252194892 -0.1912011038
A04H4 -0.2835699829 -0.2898449862 -0.2897067332 0.0013859531 >
0.0015919152 0.0003258443
A05H5 -0.3328841317 -0.3406674623 -0.3349293688 0.0107019424 >
0.0001189219 -0.0013587193
A06C6 -4.9806604907 -4.9916285197 -4.9678097715 0.0582370414 >
-0.0097304208 0.0654721732
A07H7 -0.3850823202 -0.3860931909 -0.3722696380 0.0013051609 >
-0.0041912443 -0.0037373494
A08H8 -0.5824403829 -0.5743421014 -0.5764622414 -0.0051470462 >
-0.0013293571 -0.0005119559
A09H9 -0.4287170640 -0.4262212004 -0.4281896274 -0.0020587659 >
0.0018066928 -0.0030766905
BO21 0.2518110591 0.2802203144 -0.3256793878 0.1176630689 >
0.0390551739 0.0157785772
BO31 1.1255755517 0.6906574128 0.7514925531 0.1080699382 >
0.0983204249 -0.0198132280
BO43 -0.0735245657 -0.1054997534 -0.1024296995 -0.0012395410 >
0.0002940331 -0.0037639273
BO53 -0.0341347280 -0.0282353424 -0.0554585554 0.0078297370 >
-0.0026223248 -0.0031672293
BO61 1.5010601490 1.9012098407 1.8481589720 -0.0664404498 >
0.0088895423 -0.0322639717
BO76 -0.2625803764 -0.2402566129 -0.2688143419 0.0004795048 >
0.0133137418 0.0061180463
BO86 -0.1378199207 -0.1195388540 -0.1381159448 -0.0178959987 >
0.0007285339 -0.0006209918
BO96 -0.2911714215 -0.2892591057 -0.2908946801 0.0052764284 >
-0.0007483135 -0.0009170507
STOP
OCTUPOLES
A01C1 5.7556600999 0.8691219204 0.2607427501 0.3441136707 >
0.0859129727 1.8417099620 0.0886914252 1.8635654772 >
0.2780216800 0.0060345394
A02O2 -0.8957993705 -0.6699373831 -0.3033535169 -0.2178003970 >
-0.1078294791 -0.3324604086 -0.1040916229 -0.2823463438 >
-0.1879608647 0.0029893286
A03N3 1.0200049930 -1.3884680488 -0.9386908442 -0.5728653388 >
-0.3301355455 0.4808628721 -0.3231474816 0.3514122150 >
-0.4694423313 0.0007945350
A04H4 0.0732148238 0.0125004936 0.0095127122 0.0011095338 >
0.0003632634 0.0299716246 0.0031170479 0.0300068677 >
0.0041478663 -0.0004836672
A05H5 0.0285402868 -0.1654026035 0.0111276961 -0.0555164675 >
0.0006772877 0.0234914999 0.0014682001 0.0109699326 >
-0.0566295158 -0.0004697386
A06C6 -3.1540852265 -0.8644979309 0.0815577061 -0.3475241449 >
0.0790586655 -0.8454459245 0.1888842754 -0.8654812854 >
-0.2800009661 -0.0267983654
A07H7 0.0302285628 0.0403230217 -0.0712868648 0.0137536255 >
-0.0201082038 0.0100153336 -0.0188298555 0.0147416033 >
0.0157750702 -0.0007646983
A08H8 -0.1473659246 -0.1219683350 -0.0828327003 -0.0445644154 >
-0.0243977534 -0.0484211718 -0.0241273545 -0.0481872696 >
-0.0413017475 -0.0006279148
A09H9 -0.0215969705 0.0361009016 -0.0127446562 0.0117299660 >
-0.0031901541 -0.0039397656 -0.0009826046 -0.0063323355 >
0.0118232656 -0.0023398082
BO21 0.5410190683 0.1603888405 0.3427804713 0.0017773361 >
0.1194518873 0.3380038918 0.1468651719 0.2617709349 >
-0.0313275260 0.0008268604
BO31 -0.6377635932 0.0352759962 0.8700320121 0.1108814375 >
0.3300249347 -0.3785981512 0.2463694147 -0.1250272922 >
-0.0420653955 -0.0228358858
BO43 -0.4993267344 -0.0243901282 0.1423370145 -0.0062074398 >
0.0484514365 -0.1684638467 0.0442864902 -0.1638521268 >
-0.0037751429 -0.0000720283
BO53 0.0382551498 0.4926937301 -0.0448067637 0.1627314834 >
-0.0133554427 0.0201094827 -0.0157272946 0.0169688328 >
0.1623392753 -0.0003763572
BO61 -3.2106836180 1.3312538674 -0.5337332468 0.4729979817 >
-0.1847083350 -1.1207137125 -0.2116865891 -1.0938015414 >
0.4233660818 0.0081913435
BO76 0.1677600285 -0.0095297360 -1.0455023706 0.0066258128 >
-0.3401481164 0.0475419706 -0.3587655527 0.0560005929 >
-0.0025608560 0.0021167588
BO86 0.1223835348 0.7299641993 0.2834262586 0.2426862225 >
0.0913339494 0.0391475543 0.0870895667 0.0409562251 >
0.2428792418 0.0074438164
BO96 0.4181911040 -0.6045386040 0.3514189389 -0.1969097857 >
0.1165640202 0.1430987215 0.1186706252 0.1394575405 >
-0.2011873689 -0.0006733497
STOP
POLARIZABLE POINTS
CT1 0.6029458996 1.5948981073 0.4676054784
1.6247707226 4.6030881197 2.1774237140 1.0553872075 >
-0.3145397987 -0.8865684654 1.3238886503 -0.2135689474 >
-0.5381509113
CT2 2.7318512264 -1.7344054432 0.1536689882
4.1149909070 1.5014777125 1.0436348855 0.0768002127 >
0.5433994710 -0.1783913104 -0.3642581503 0.3461880092 >
-0.0123705749
CT3 -3.3821115666 0.5718428647 -0.5917810063
4.0246514497 3.9598855916 2.8922449533 -1.5236455180 >
0.9990811089 -1.0677800907 -1.2016546704 0.7592959119 >
-1.0659774505
CT4 1.0239841114 -1.1110961231 0.2652879245
2.7333137781 2.8561519598 1.2720105891 -1.2279431326 >
-0.5740969714 0.8019674026 -1.2341377018 -0.1561629032 >
0.2333543125
CT5 1.2328378644 -2.9298535030 0.1625231992
1.7294334584 3.6435185931 1.0094165778 0.1542517075 >
0.0136033464 -0.6047936315 0.5650557443 -0.0847650675 >
-0.3544941237
CT6 -1.3166866214 -0.1827559190 -0.0199184030
6.0391233103 1.9996121554 1.4418960539 0.6166733266 >
-0.0431161561 -0.0149387307 0.5593025159 -0.0144459581 >
-0.0097140579
CT7 -3.0963210521 -0.5669045375 1.3053365560
3.8777758503 2.3570986070 5.4258041879 0.3304961359 >
-1.6770554631 -0.3522552783 0.3301042560 -1.1581707526 >
-0.2997344938
CT8 0.4628221507 2.7170690505 -0.0032144534
1.6316360484 3.0096668541 1.0246121232 -0.4612110385 >
0.0104660737 -0.0238051854 -0.9158150581 -0.0041782575 >
-0.0211606871
CT9 -2.9644800485 -1.6506591450 -0.6581389764
3.2136839187 4.6223574846 3.0257521148 1.0317970507 >
0.5964688899 1.3987670036 0.7330356712 0.3594255574 >
1.3509833834
CT10 0.6275732602 1.5957273867 -0.4691308796
1.5772254842 4.5836632014 2.2135893789 1.0301253453 >
0.2599707271 0.9482086004 1.2342218526 0.1347765060 >
0.5442461192
CT11 1.4848888713 2.3237486886 0.0230599675
3.2093836646 1.6946386192 1.0079065864 0.7100770925 >
0.0300330246 0.0358293350 1.1689729248 0.0287967865 >
0.0250132478
CT12 1.4494403826 -1.6759049958 -0.5465861249
3.7861412753 5.3576406833 5.4260596565 -1.9179005669 >
0.0230121532 -0.0742006325 -2.3224518701 -0.1329346603 >
0.1274894940
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 0.002792I A.U.
1.6250814555 4.6022382645 2.1772726247 1.0560804775 >
-0.3151306105 -0.8870440532 1.3235243283 -0.2139535529 >
-0.5383997854
CT 2 2.7318512264 -1.7344054432 0.1536689882
4.1152914423 1.5018458667 1.0431188254 0.0770851931 >
0.5432267885 -0.1785331318 -0.3636599409 0.3460816348 >
-0.0126024490
CT 3 -3.3821115666 0.5718428647 -0.5917810063
4.0249697365 3.9606905846 2.8923487449 -1.5241000672 >
0.9991224923 -1.0683325705 -1.2017388195 0.7596201493 >
-1.0665273297
CT 4 1.0239841114 -1.1110961231 0.2652879245
2.7335146303 2.8557730230 1.2722626363 -1.2285463518 >
-0.5747218375 0.8021988345 -1.2342179731 -0.1563027482 >
0.2333003116
CT 5 1.2328378644 -2.9298535030 0.1625231992
1.7301169073 3.6432697347 1.0089455576 0.1553383891 >
0.0131623224 -0.6050164768 0.5655635790 -0.0847216436 >
-0.3545616906
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
6.0378386385 1.9989732733 1.4412504969 0.6160944522 >
-0.0426597850 -0.0162142145 0.5585257205 -0.0143009673 >
-0.0101283789
CT 7 -3.0963210521 -0.5669045375 1.3053365560
3.8777250133 2.3570077632 5.4265893633 0.3307381269 >
-1.6773475419 -0.3526790268 0.3301993982 -1.1580178054 >
-0.3000807486
CT 8 0.4628221507 2.7170690505 -0.0032144534
1.6315274893 3.0093458902 1.0238780384 -0.4608401099 >
0.0111875913 -0.0250871448 -0.9156709107 -0.0039853609 >
-0.0211570299
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
3.2137004270 4.6230154760 3.0259596826 1.0314165443 >
0.5960819526 1.3988368320 0.7326561325 0.3595105740 >
1.3509652473
CT 10 0.6275732602 1.5957273867 -0.4691308796
1.5766406205 4.5826744788 2.2134691281 1.0308937250 >
0.2600493958 0.9478251882 1.2349086367 0.1352832350 >
0.5441718511
CT 11 1.4848888713 2.3237486886 0.0230599675
3.2090082332 1.6954614432 1.0088728018 0.7091567856 >
0.0289108850 0.0368204609 1.1691911352 0.0289370009 >
0.0251253098
CT 12 1.4494403826 -1.6759049958 -0.5465861249
3.7856182177 5.3582981458 5.4256023302 -1.9169727847 >
0.0226070388 -0.0745831817 -2.3228387222 -0.1333807410 >
0.1275377492
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 0.015107I A.U.
1.6242071501 4.5951375800 2.1761940135 1.0549280697 >
-0.3148072260 -0.8857595175 1.3207815554 -0.2138141951 >
-0.5380766963
CT 2 2.7318512264 -1.7344054432 0.1536689882
4.1128967308 1.5018659862 1.0429564208 0.0769838372 >
0.5427332773 -0.1780973480 -0.3629916609 0.3457581988 >
-0.0126434308
CT 3 -3.3821115666 0.5718428647 -0.5917810063
4.0223257096 3.9584581302 2.8908412767 -1.5225634480 >
0.9981313094 -1.0673679396 -1.2006821449 0.7589429310 >
-1.0655694161
CT 4 1.0239841114 -1.1110961231 0.2652879245
2.7317129562 2.8541323484 1.2715304522 -1.2274551428 >
-0.5737769803 0.8006695927 -1.2329382992 -0.1561171683 >
0.2330054494
CT 5 1.2328378644 -2.9298535030 0.1625231992
1.7298420811 3.6414060719 1.0087922320 0.1554243567 >
0.0130633726 -0.6043333952 0.5649560364 -0.0845742640 >
-0.3542499189
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
6.0329695698 1.9983638196 1.4404702823 0.6155044469 >
-0.0426711668 -0.0161216788 0.5579776563 -0.0142812579 >
-0.0101091102
CT 7 -3.0963210521 -0.5669045375 1.3053365560
3.8747815175 2.3560253759 5.4226531368 0.3302947749 >
-1.6753390050 -0.3522438076 0.3295842871 -1.1567938139 >
-0.2997616431
CT 8 0.4628221507 2.7170690505 -0.0032144534
1.6303619435 3.0080456452 1.0233708110 -0.4601266665 >
0.0111233883 -0.0249843965 -0.9144778063 -0.0039579825 >
-0.0211567917
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
3.2118601052 4.6201090334 3.0243578717 1.0301102865 >
0.5953840678 1.3975403863 0.7318987711 0.3591600684 >
1.3497280854
CT 10 0.6275732602 1.5957273867 -0.4691308796
1.5758101693 4.5756538289 2.2123614651 1.0296491409 >
0.2597323994 0.9463601511 1.2322602681 0.1352274869 >
0.5438819077
CT 11 1.4848888713 2.3237486886 0.0230599675
3.2061440782 1.6953273718 1.0088323687 0.7086716302 >
0.0289226486 0.0367360137 1.1681939604 0.0289180222 >
0.0250867066
CT 12 1.4494403826 -1.6759049958 -0.5465861249
3.7820017706 5.3497893555 5.4202766197 -1.9137174992 >
0.0225631403 -0.0743890847 -2.3167609694 -0.1331282901 >
0.1273269172
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 0.039002I A.U.
1.6191044894 4.5540537022 2.1698838089 1.0482093136 >
-0.3129232482 -0.8783130080 1.3049216918 -0.2129962741 >
-0.5361802340
CT 2 2.7318512264 -1.7344054432 0.1536689882
4.0989207959 1.5019455054 1.0420059177 0.0763962874 >
0.5398588948 -0.1755799071 -0.3591214733 0.3438846044 >
-0.0128763203
CT 3 -3.3821115666 0.5718428647 -0.5917810063
4.0069032484 3.9454076518 2.8820359442 -1.5136085215 >
0.9923561236 -1.0617411192 -1.1945148588 0.7549964032 >
-1.0599847557
CT 4 1.0239841114 -1.1110961231 0.2652879245
2.7212203889 2.8445779701 1.2672709167 -1.2211131636 >
-0.5683009545 0.7918257285 -1.2255098110 -0.1550487685 >
0.2313109974
CT 5 1.2328378644 -2.9298535030 0.1625231992
1.7282132318 3.6305227269 1.0078946905 0.1559140396 >
0.0124902804 -0.6003673650 0.5614295104 -0.0837243129 >
-0.3524443147
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
6.0046205084 1.9947737353 1.4359517901 0.6120762835 >
-0.0427302597 -0.0155960201 0.5547934827 -0.0141701427 >
-0.0099969696
CT 7 -3.0963210521 -0.5669045375 1.3053365560
3.8576303804 2.3502820963 5.3997000704 0.3277183368 >
-1.6636584866 -0.3497160838 0.3260259364 -1.1496748483 >
-0.2979054495
CT 8 0.4628221507 2.7170690505 -0.0032144534
1.6236079289 3.0004168901 1.0204425844 -0.4560066516 >
0.0107586845 -0.0244008873 -0.9075565774 -0.0038005830 >
-0.0211517358
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
3.2011220618 4.6031319212 3.0150014585 1.0225249349 >
0.5913288104 1.3899813897 0.7274875286 0.3571252061 >
1.3425185370
CT 10 0.6275732602 1.5957273867 -0.4691308796
1.5709626956 4.5350338031 2.2058813546 1.0223998050 >
0.2578881235 0.9378775191 1.2169537204 0.1348954363 >
0.5421721186
CT 11 1.4848888713 2.3237486886 0.0230599675
3.1895152972 1.6944846502 1.0085546938 0.7058378102 >
0.0289857991 0.0362581340 1.1623788069 0.0288062857 >
0.0248632178
CT 12 1.4494403826 -1.6759049958 -0.5465861249
3.7609658988 5.3005696318 5.3893853378 -1.8948139352 >
0.0223050019 -0.0732769917 -2.2816575310 -0.1316570686 >
0.1260881908
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 0.077996I A.U.
1.6014439992 4.4163989162 2.1478582000 1.0250516525 >
-0.3064477167 -0.8531827415 1.2519072475 -0.2101103525 >
-0.5294830062
CT 2 2.7318512264 -1.7344054432 0.1536689882
4.0505492675 1.5017341376 1.0386782917 0.0744138326 >
0.5299868957 -0.1671958691 -0.3461090919 0.3375752924 >
-0.0136047373
CT 3 -3.3821115666 0.5718428647 -0.5917810063
3.9536376382 3.8999712557 2.8514657981 -1.4827895282 >
0.9724942501 -1.0423100476 -1.1731718357 0.7414137620 >
-1.0407346802
CT 4 1.0239841114 -1.1110961231 0.2652879245
2.6851885165 2.8117711482 1.2527040353 -1.1994984011 >
-0.5498376693 0.7622454942 -1.2003065980 -0.1515383750 >
0.2257793015
CT 5 1.2328378644 -2.9298535030 0.1625231992
1.7222526097 3.5927678143 1.0047507508 0.1574557048 >
0.0105638630 -0.5869034344 0.5494677079 -0.0809095395 >
-0.3463693692
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
5.9073736252 1.9819277298 1.4207372629 0.6004054132 >
-0.0428467256 -0.0139492526 0.5439577003 -0.0138333851 >
-0.0096132963
CT 7 -3.0963210521 -0.5669045375 1.3053365560
3.7986317751 2.3302747507 5.3205149629 0.3189445314 >
-1.6237710074 -0.3411248242 0.3141099243 -1.1253477035 >
-0.2915597725
CT 8 0.4628221507 2.7170690505 -0.0032144534
1.6008418021 2.9735058660 1.0106954665 -0.4423011480 >
0.0096187712 -0.0225761674 -0.8841387709 -0.0032854595 >
-0.0210900562
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
3.1639862139 4.5441980206 2.9825179633 0.9967598196 >
0.5775196086 1.3639192986 0.7123388252 0.3502160097 >
1.3177061119
CT 10 0.6275732602 1.5957273867 -0.4691308796
1.5541777622 4.3989382279 2.1832643178 0.9975032059 >
0.2515801703 0.9093764992 1.1658796448 0.1336656377 >
0.5360410956
CT 11 1.4848888713 2.3237486886 0.0230599675
3.1330695829 1.6908042579 1.0070838185 0.6960012696 >
0.0291395504 0.0347819452 1.1423127205 0.0284081970 >
0.0241121211
CT 12 1.4494403826 -1.6759049958 -0.5465861249
3.6890743594 5.1357948510 5.2848666682 -1.8306206758 >
0.0213918105 -0.0696831550 -2.1648324429 -0.1265965193 >
0.1217052592
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 0.138651I A.U.
1.5534078569 4.0737890559 2.0867531762 0.9629244670 >
-0.2891923844 -0.7893838380 1.1209315278 -0.2019397055 >
-0.5104214335
CT 2 2.7318512264 -1.7344054432 0.1536689882
3.9188586097 1.4976093818 1.0292732192 0.0693884258 >
0.5036973440 -0.1467012058 -0.3134109422 0.3215882148 >
-0.0150787337
CT 3 -3.3821115666 0.5718428647 -0.5917810063
3.8095086021 3.7745034366 2.7675901573 -1.4003138976 >
0.9194286487 -0.9898638260 -1.1152391672 0.7050319999 >
-0.9889787842
CT 4 1.0239841114 -1.1110961231 0.2652879245
2.5891059592 2.7242284013 1.2143384157 -1.1429980616 >
-0.5030924687 0.6889773604 -1.1352906727 -0.1433173256 >
0.2130209731
CT 5 1.2328378644 -2.9298535030 0.1625231992
1.7036051799 3.4893223129 0.9958616139 0.1605654401 >
0.0057500089 -0.5521379123 0.5186250593 -0.0741008563 >
-0.3310098998
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
5.6490333845 1.9440088204 1.3819250136 0.5700265265 >
-0.0426218250 -0.0105053325 0.5157860841 -0.0132192747 >
-0.0086072225
CT 7 -3.0963210521 -0.5669045375 1.3053365560
3.6408176941 2.2748046384 5.1069970314 0.2961379235 >
-1.5192181429 -0.3188717415 0.2844781684 -1.0613692647 >
-0.2748602971
CT 8 0.4628221507 2.7170690505 -0.0032144534
1.5430878925 2.8967492978 0.9865340846 -0.4088717250 >
0.0072954893 -0.0187982191 -0.8242664894 -0.0020805224 >
-0.0206501419
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
3.0630728002 4.3827497316 2.8933939439 0.9301337542 >
0.5415515766 1.2938431451 0.6720721418 0.3322970521 >
1.2512469465
CT 10 0.6275732602 1.5957273867 -0.4691308796
1.5084875671 4.0601864581 2.1205434783 0.9313552627 >
0.2349807199 0.8378428682 1.0402888409 0.1298327299 >
0.5180457199
CT 11 1.4848888713 2.3237486886 0.0230599675
2.9872937549 1.6754188835 0.9998449954 0.6690493710 >
0.0291794102 0.0318009799 1.0881745398 0.0272627997 >
0.0222203362
CT 12 1.4494403826 -1.6759049958 -0.5465861249
3.5002523099 4.7266178039 5.0168401299 -1.6651668412 >
0.0188614940 -0.0615624959 -1.8798445512 -0.1131300738 >
0.1092750441
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 0.233223I A.U.
1.4423902618 3.4195681124 1.9411786574 0.8253031919 >
-0.2513373779 -0.6621987793 0.8761346611 -0.1822358828 >
-0.4635827610
CT 2 2.7318512264 -1.7344054432 0.1536689882
3.6125983139 1.4709608196 1.0048469562 0.0594468862 >
0.4456635324 -0.1093454049 -0.2496768510 0.2892031562 >
-0.0165880907
CT 3 -3.3821115666 0.5718428647 -0.5917810063
3.4793099673 3.4763487864 2.5697629894 -1.2171430849 >
0.8018203124 -0.8715440706 -0.9831350657 0.6237615450 >
-0.8726429956
CT 4 1.0239841114 -1.1110961231 0.2652879245
2.3747251228 2.5277276120 1.1310481670 -1.0218668348 >
-0.4107257626 0.5507600572 -1.0002624785 -0.1299763261 >
0.1927354659
CT 5 1.2328378644 -2.9298535030 0.1625231992
1.6479338943 3.2452598229 0.9728113048 0.1629696245 >
-0.0032794386 -0.4799369317 0.4545562384 -0.0616973560 >
-0.2999510589
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
5.0794511591 1.8430221480 1.3000743562 0.5057746737 >
-0.0403251203 -0.0058160934 0.4564281179 -0.0128235926 >
-0.0065037692
CT 7 -3.0963210521 -0.5669045375 1.3053365560
3.2888824567 2.1404291858 4.6224709949 0.2485828642 >
-1.2965216314 -0.2724665924 0.2279742251 -0.9234295682 >
-0.2388818676
CT 8 0.4628221507 2.7170690505 -0.0032144534
1.4263547220 2.7037893218 0.9378875961 -0.3479130031 >
0.0046431756 -0.0138643108 -0.7030963089 -0.0000496623 >
-0.0187734390
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
2.8290335441 4.0054903536 2.6832506686 0.7915999769 >
0.4654625471 1.1367489750 0.5841271479 0.2942165298 >
1.1028482914
CT 10 0.6275732602 1.5957273867 -0.4691308796
1.4028602815 3.4127712443 1.9713262032 0.7877722495 >
0.1994522929 0.6983257259 0.8078131466 0.1194538189 >
0.4722548361
CT 11 1.4848888713 2.3237486886 0.0230599675
2.6838077413 1.6162116414 0.9713495530 0.6059640572 >
0.0281813055 0.0278140922 0.9652632861 0.0245080302 >
0.0184688482
CT 12 1.4494403826 -1.6759049958 -0.5465861249
3.0962743252 3.9488133877 4.4633725533 -1.3280205761 >
0.0135840386 -0.0487964114 -1.3636077450 -0.0841389910 >
0.0799886241
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 0.385897I A.U.
1.2281652408 2.4994486175 1.6520439465 0.5893069411 >
-0.1863298149 -0.4707346847 0.5519815326 -0.1446503889 >
-0.3706961104
CT 2 2.7318512264 -1.7344054432 0.1536689882
3.0102096066 1.3648574454 0.9423288428 0.0447755735 >
0.3424951429 -0.0621409462 -0.1574456455 0.2357486187 >
-0.0157460102
CT 3 -3.3821115666 0.5718428647 -0.5917810063
2.8491941143 2.8818635918 2.1731800055 -0.8940351515 >
0.5940059902 -0.6579741870 -0.7416770747 0.4771623693 >
-0.6617573720
CT 4 1.0239841114 -1.1110961231 0.2652879245
1.9772402210 2.1543608161 0.9814088473 -0.8105423643 >
-0.2761318030 0.3629627372 -0.7780122760 -0.1163193152 >
0.1714614805
CT 5 1.2328378644 -2.9298535030 0.1625231992
1.4961349918 2.7516894579 0.9138897873 0.1552642526 >
-0.0142254576 -0.3616520142 0.3488216874 -0.0450433589 >
-0.2480231351
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
4.0558936530 1.6113281691 1.1489385051 0.3970209029 >
-0.0332098124 -0.0019288844 0.3571786884 -0.0134282972 >
-0.0033122862
CT 7 -3.0963210521 -0.5669045375 1.3053365560
2.6496208196 1.8561540288 3.7184838023 0.1729970023 >
-0.9268817837 -0.1971936705 0.1495393162 -0.6875252422 >
-0.1777095922
CT 8 0.4628221507 2.7170690505 -0.0032144534
1.2337760453 2.2916076341 0.8502189957 -0.2689350940 >
0.0039357124 -0.0099251159 -0.5160445939 0.0022608059 >
-0.0141877874
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
2.3689588761 3.2738813134 2.2626583153 0.5673132222 >
0.3381312337 0.8552268994 0.4330909398 0.2280088719 >
0.8360517671
CT 10 0.6275732602 1.5957273867 -0.4691308796
1.1990277266 2.4992164957 1.6757269792 0.5496592041 >
0.1410846737 0.4942370669 0.5047324229 0.0975521305 >
0.3794772811
CT 11 1.4848888713 2.3237486886 0.0230599675
2.1802334094 1.4398309344 0.8909089323 0.4833009913 >
0.0249093470 0.0228128038 0.7371629947 0.0196137927 >
0.0128312908
CT 12 1.4494403826 -1.6759049958 -0.5465861249
2.4161147798 2.8607910000 3.5477360114 -0.8230180275 >
0.0073554244 -0.0349028799 -0.7261967344 -0.0381595494 >
0.0302472398
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 0.649114I A.U.
0.9020247597 1.5510196057 1.2066879540 0.3160197714 >
-0.1082259335 -0.2644167720 0.2661454612 -0.0939891330 >
-0.2390516537
CT 2 2.7318512264 -1.7344054432 0.1536689882
2.0795733937 1.0926348909 0.7926249015 0.0287812930 >
0.2065437661 -0.0233076596 -0.0638896967 0.1620291088 >
-0.0108247238
CT 3 -3.3821115666 0.5718428647 -0.5917810063
1.9191579986 1.9728057578 1.5446583427 -0.4908264615 >
0.3311802516 -0.3813865576 -0.4273720308 0.2829132810 >
-0.3846708323
CT 4 1.0239841114 -1.1110961231 0.2652879245
1.3926038431 1.5704425989 0.7570039804 -0.5232114507 >
-0.1433492208 0.1881180021 -0.4948393991 -0.1015138642 >
0.1461066206
CT 5 1.2328378644 -2.9298535030 0.1625231992
1.1687119881 1.9529304613 0.7719118971 0.1258231267 >
-0.0192326759 -0.2152034591 0.2153522402 -0.0283493935 >
-0.1731527400
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
2.6457050627 1.1999251878 0.8992996637 0.2545948091 >
-0.0214039124 -0.0003693089 0.2297655087 -0.0133190491 >
-0.0005478776
CT 7 -3.0963210521 -0.5669045375 1.3053365560
1.7626918406 1.3681157052 2.4385239910 0.0893734315 >
-0.4926428902 -0.1090539048 0.0743060155 -0.3944366092 >
-0.1024429778
CT 8 0.4628221507 2.7170690505 -0.0032144534
0.9523402815 1.6184939002 0.6964102457 -0.1932453841 >
0.0045181367 -0.0068738658 -0.3064050535 0.0036091112 >
-0.0079948564
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
1.6521552733 2.1954615412 1.5992549223 0.3049584888 >
0.1828712325 0.4928410297 0.2468154965 0.1387619611 >
0.4873245740
CT 10 0.6275732602 1.5957273867 -0.4691308796
0.8867255175 1.5518458106 1.2217052342 0.2859481705 >
0.0763675122 0.2785702549 0.2420623366 0.0651771039 >
0.2465375530
CT 11 1.4848888713 2.3237486886 0.0230599675
1.5204601298 1.0813820244 0.7256408822 0.3051672897 >
0.0187093879 0.0145603939 0.4254416121 0.0137447186 >
0.0070625907
CT 12 1.4494403826 -1.6759049958 -0.5465861249
1.5644327278 1.7408612570 2.3651743587 -0.3376497624 >
0.0051651750 -0.0223831135 -0.2416366165 0.0058790727 >
-0.0172862984
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 1.153904I A.U.
0.5249809408 0.7809700562 0.6985052845 0.1213676657 >
-0.0478359365 -0.1125897117 0.0969921888 -0.0477288145 >
-0.1161329721
CT 2 2.7318512264 -1.7344054432 0.1536689882
1.0638831032 0.6571726393 0.5192067107 0.0149526816 >
0.0869738827 -0.0039220088 -0.0059508157 0.0824740863 >
-0.0045182659
CT 3 -3.3821115666 0.5718428647 -0.5917810063
0.9552490351 1.0033219367 0.8281388522 -0.1778473289 >
0.1217388675 -0.1510481168 -0.1677094862 0.1140569990 >
-0.1516651476
CT 4 1.0239841114 -1.1110961231 0.2652879245
0.7533651461 0.8713896553 0.4757491135 -0.2421311575 >
-0.0575791146 0.0757580783 -0.2264918616 -0.0710240465 >
0.0984983301
CT 5 1.2328378644 -2.9298535030 0.1625231992
0.6878218028 1.0265757799 0.5088178676 0.0755230855 >
-0.0136819825 -0.0895855953 0.0959285753 -0.0146049714 >
-0.0886675925
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
1.2700711586 0.6810983051 0.5582975946 0.1177972183 >
-0.0097602626 -0.0002498510 0.1071050366 -0.0090986851 >
0.0001878777
CT 7 -3.0963210521 -0.5669045375 1.3053365560
0.8808473940 0.7614756688 1.1801280076 0.0301512881 >
-0.1703618581 -0.0407087280 0.0249028304 -0.1542230582 >
-0.0408624734
CT 8 0.4628221507 2.7170690505 -0.0032144534
0.5871189572 0.8576022406 0.4570808807 -0.1221826397 >
0.0032681472 -0.0035543280 -0.1404987170 0.0029179571 >
-0.0033932994
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
0.8560460387 1.0895476591 0.8502966030 0.1059359983 >
0.0626157408 0.1927763471 0.0950712843 0.0565560601 >
0.1930826263
CT 10 0.6275732602 1.5957273867 -0.4691308796
0.5195706593 0.7801033826 0.7052925091 0.1068062326 >
0.0318907475 0.1193645736 0.0878104566 0.0336320558 >
0.1211059347
CT 11 1.4848888713 2.3237486886 0.0230599675
0.8403544568 0.6102641874 0.4703249990 0.1355692984 >
0.0102421099 0.0056446264 0.1562984536 0.0079625051 >
0.0031791961
CT 12 1.4494403826 -1.6759049958 -0.5465861249
0.7832702984 0.8384962020 1.2197638580 -0.0769832127 >
0.0055833370 -0.0123275070 -0.0344901058 0.0221617610 >
-0.0312545256
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 2.307592I A.U.
0.2103792544 0.2782731215 0.2801499055 0.0318531900 >
-0.0156459784 -0.0353301369 0.0244917436 -0.0175177867 >
-0.0406701344
CT 2 2.7318512264 -1.7344054432 0.1536689882
0.3535172729 0.2518967681 0.2163988664 0.0054237512 >
0.0230536419 0.0002877268 0.0057428364 0.0262452941 >
-0.0011552368
CT 3 -3.3821115666 0.5718428647 -0.5917810063
0.3124010639 0.3343711846 0.2915095085 -0.0389993155 >
0.0266137863 -0.0367598154 -0.0405744779 0.0275805562 >
-0.0366609339
CT 4 1.0239841114 -1.1110961231 0.2652879245
0.2736895660 0.3126318723 0.2053880083 -0.0674764972 >
-0.0176724703 0.0229891244 -0.0613605919 -0.0307365608 >
0.0412600628
CT 5 1.2328378644 -2.9298535030 0.1625231992
0.2598679154 0.3456940206 0.2131644299 0.0266240777 >
-0.0049521044 -0.0233917035 0.0269553850 -0.0049391651 >
-0.0281908149
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
0.3981908673 0.2541962405 0.2307285864 0.0326521198 >
-0.0028080042 -0.0002107202 0.0291088360 -0.0033706073 >
-0.0000047124
CT 7 -3.0963210521 -0.5669045375 1.3053365560
0.2930748948 0.2752001870 0.3762417596 0.0058262811 >
-0.0343687710 -0.0089770300 0.0045775255 -0.0361294376 >
-0.0099881060
CT 8 0.4628221507 2.7170690505 -0.0032144534
0.2414137728 0.3030762259 0.1973896324 -0.0532559252 >
0.0012273407 -0.0011876957 -0.0472839671 0.0011987005 >
-0.0011646802
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
0.2898100478 0.3539732322 0.2966819162 0.0206110666 >
0.0118249763 0.0457932668 0.0212405424 0.0131900897 >
0.0466896799
CT 10 0.6275732602 1.5957273867 -0.4691308796
0.2088908190 0.2775397107 0.2821351321 0.0273101300 >
0.0103589522 0.0373784464 0.0217907466 0.0126022139 >
0.0426640434
CT 11 1.4848888713 2.3237486886 0.0230599675
0.3195804687 0.2265130804 0.2012690433 0.0380298523 >
0.0034691818 0.0012441172 0.0319468601 0.0029716422 >
0.0010061313
CT 12 1.4494403826 -1.6759049958 -0.5465861249
0.2693829778 0.2807614342 0.4299742832 -0.0070727947 >
0.0035585330 -0.0054137787 0.0048947756 0.0135608481 >
-0.0173619702
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W= 5.957643I A.U.
0.0433020895 0.0520402319 0.0576063950 0.0043128408 >
-0.0028521128 -0.0063523384 0.0030604869 -0.0034724415 >
-0.0080594583
CT 2 2.7318512264 -1.7344054432 0.1536689882
0.0610284626 0.0480043755 0.0434409279 0.0009155064 >
0.0032453506 0.0001226395 0.0014747020 0.0041290237 >
-0.0001982657
CT 3 -3.3821115666 0.5718428647 -0.5917810063
0.0536472405 0.0576723595 0.0521835759 -0.0047328488 >
0.0031723292 -0.0047898923 -0.0052822274 0.0035358108 >
-0.0047700245
CT 4 1.0239841114 -1.1110961231 0.2652879245
0.0514190648 0.0566532181 0.0434953454 -0.0090826016 >
-0.0030650516 0.0039768190 -0.0078860066 -0.0060796626 >
0.0080492174
CT 5 1.2328378644 -2.9298535030 0.1625231992
0.0491065456 0.0598708345 0.0428803028 0.0041411643 >
-0.0007911390 -0.0032574570 0.0037624700 -0.0007897312 >
-0.0044475774
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
0.0663235769 0.0479387000 0.0464086865 0.0044302049 >
-0.0004267392 -0.0000567150 0.0037486435 -0.0005704944 >
-0.0000211081
CT 7 -3.0963210521 -0.5669045375 1.3053365560
0.0510449879 0.0498447387 0.0631243853 0.0006132047 >
-0.0037936991 -0.0010494304 0.0004210043 -0.0044781260 >
-0.0012929542
CT 8 0.4628221507 2.7170690505 -0.0032144534
0.0501325150 0.0575881393 0.0421963470 -0.0110550434 >
0.0002189165 -0.0002208861 -0.0090380880 0.0002205852 >
-0.0002343252
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
0.0508089824 0.0599354329 0.0527715958 0.0021253549 >
0.0011851955 0.0058250275 0.0024710344 0.0016022742 >
0.0060535314
CT 10 0.6275732602 1.5957273867 -0.4691308796
0.0430562491 0.0518905802 0.0579554958 0.0035226830 >
0.0019087341 0.0066572015 0.0026107160 0.0025605672 >
0.0083932969
CT 11 1.4848888713 2.3237486886 0.0230599675
0.0636073609 0.0443288223 0.0427512586 0.0057177975 >
0.0005923942 0.0001612705 0.0036568489 0.0005278464 >
0.0001645933
CT 12 1.4494403826 -1.6759049958 -0.5465861249
0.0491607303 0.0502973814 0.0794300728 0.0002073490 >
0.0007861986 -0.0011325212 0.0021166117 0.0029942886 >
-0.0037532023
CT 1 0.6029458996 1.5948981073 0.4676054784 -- FOR W=32.239080I A.U.
0.0016958278 0.0019580728 0.0022415356 0.0001343357 >
-0.0001055632 -0.0002347148 0.0000898775 -0.0001335791 >
-0.0003116824
CT 2 2.7318512264 -1.7344054432 0.1536689882
0.0022100019 0.0017938179 0.0016475775 0.0000317565 >
0.0001081889 0.0000048118 0.0000545682 0.0001422761 >
-0.0000070472
CT 3 -3.3821115666 0.5718428647 -0.5917810063
0.0019206725 0.0020621290 0.0018859751 -0.0001508750 >
0.0000998486 -0.0001544105 -0.0001717908 0.0001139226 >
-0.0001538157
CT 4 1.0239841114 -1.1110961231 0.2652879245
0.0019327770 0.0020964658 0.0016866233 -0.0002907835 >
-0.0001092324 0.0001425880 -0.0002474993 -0.0002245919 >
0.0002976734
CT 5 1.2328378644 -2.9298535030 0.1625231992
0.0018302035 0.0021692975 0.0016270558 0.0001392226 >
-0.0000273243 -0.0001081653 0.0001226782 -0.0000273246 >
-0.0001534137
CT 6 -1.3166866214 -0.1827559190 -0.0199184030
0.0023743886 0.0017886061 0.0017575873 0.0001422489 >
-0.0000142270 -0.0000026724 0.0001172731 -0.0000196498 >
-0.0000014670
CT 7 -3.0963210521 -0.5669045375 1.3053365560
0.0018334911 0.0018047604 0.0022369875 0.0000185258 >
-0.0001170245 -0.0000324327 0.0000119857 -0.0001433447 >
-0.0000414696
CT 8 0.4628221507 2.7170690505 -0.0032144534
0.0019984104 0.0022354462 0.0017032851 -0.0004258459 >
0.0000084647 -0.0000083745 -0.0003450074 0.0000086510 >
-0.0000090769
CT 9 -2.9644800485 -1.6506591450 -0.6581389764
0.0018287215 0.0021302329 0.0019031928 0.0000637194 >
0.0000354063 0.0001863497 0.0000774479 0.0000513006 >
0.0001950126
CT 10 0.6275732602 1.5957273867 -0.4691308796
0.0016877455 0.0019522433 0.0022548813 0.0001055635 >
0.0000709752 0.0002447850 0.0000737648 0.0000997687 >
0.0003230005
CT 11 1.4848888713 2.3237486886 0.0230599675
0.0024870854 0.0017444688 0.0017168402 0.0001990944 >
0.0000212545 0.0000053483 0.0001176467 0.0000190995 >
0.0000057606
CT 12 1.4494403826 -1.6759049958 -0.5465861249
0.0018147790 0.0018454501 0.0029326300 0.0000207815 >
0.0000281253 -0.0000416778 0.0000868221 0.0001123404 >
-0.0001420537
STOP
PROJECTION BASIS SET
A01C1 0.0830747972 0.1610095624 -0.0105864918 4.0
S 6
1 4563.2400000000 0.77820176
2 682.0240000000 1.44869481
3 154.9730000000 2.38308933
4 44.4553000000 3.20008901
5 13.0290000000 3.01300444
6 1.8277300000 0.24759863
L 3
7 20.9642000000 0.80062852 2.57359222
8 4.8033100000 2.12741989 2.40824822
9 1.4593300000 -0.00286791 1.86528133
L 1
10 0.4834560000 0.41321665 0.57462733
L 1
11 0.1455850000 0.16797613 0.12818461
L 1
12 0.0438000000 0.06823633 0.02856161
D 1
13 2.5040000000 8.20388425
D 1
14 0.6260000000 0.72512777
D 1
15 0.1565000000 0.06409285
F 1
16 0.8000000000 0.89105994
A02O2 0.8910940792 2.3188070320 0.0062510425 6.0
S 6
17 8588.5000000000 1.20501289
18 1297.2300000000 2.21620477
19 299.2960000000 3.62745250
20 87.3771000000 4.88845231
21 25.6789000000 4.83572052
22 3.7400400000 0.53822949
L 3
23 42.1175000000 1.34195780 5.58401753
24 9.6283700000 3.58711431 5.73336569
25 2.8533200000 -0.00512347 4.33295474
L 1
26 0.9056610000 0.66165918 1.25935210
L 1
27 0.2556110000 0.25620922 0.25906844
L 1
28 0.0845000000 0.11169986 0.06493980
D 1
29 5.1680000000 29.15572464
D 1
30 1.2920000000 2.57702633
D 1
31 0.3230000000 0.22777910
F 1
32 1.4000000000 3.13864741
A03N3 1.6420522264 -1.8980374351 -0.0378382042 5.0
S 6
33 6293.4800000000 0.99196821
34 949.0440000000 1.82323973
35 218.7760000000 2.97989064
36 63.6916000000 4.00000703
37 18.8282000000 3.88100769
38 2.7202300000 0.38676433
L 3
39 30.6331000000 1.03850116 3.93561562
40 7.0261400000 2.83479441 3.87099402
41 2.1120500000 -0.00320800 2.96727076
L 1
42 0.6840090000 0.53605142 0.88668091
L 1
43 0.2008780000 0.21385006 0.19169269
L 1
44 0.0639000000 0.09058071 0.04579480
D 1
45 3.6520000000 15.87955404
D 1
46 0.9130000000 1.40356754
D 1
47 0.2282500000 0.12405902
F 1
48 1.0000000000 1.47215809
A04H4 3.4978381862 -1.5949093684 0.2219517027 1.0
S 3
49 33.8650000000 0.25506932
50 5.0947900000 0.46010866
51 1.1587900000 0.67832145
S 1
52 0.3258400000 0.30737135
S 1
53 0.1027410000 0.12933556
S 1
54 0.0360000000 0.05890294
P 1
55 1.5000000000 2.36621477
P 1
56 0.3750000000 0.41829163
A05H5 0.9616386670 -3.6439844216 0.2306957031 1.0
S 3
57 33.8650000000 0.25506932
58 5.0947900000 0.46010866
59 1.1587900000 0.67832145
S 1
60 0.3258400000 0.30737135
S 1
61 0.1027410000 0.12933556
S 1
62 0.0360000000 0.05890294
P 1
63 1.5000000000 2.36621477
P 1
64 0.3750000000 0.41829163
A06C6 -2.7057001115 -0.4513049370 0.0006425905 4.0
S 6
65 4563.2400000000 0.77820176
66 682.0240000000 1.44869481
67 154.9730000000 2.38308933
68 44.4553000000 3.20008901
69 13.0290000000 3.01300444
70 1.8277300000 0.24759863
L 3
71 20.9642000000 0.80062852 2.57359222
72 4.8033100000 2.12741989 2.40824822
73 1.4593300000 -0.00286791 1.86528133
L 1
74 0.4834560000 0.41321665 0.57462733
L 1
75 0.1455850000 0.16797613 0.12818461
L 1
76 0.0438000000 0.06823633 0.02856161
D 1
77 2.5040000000 8.20388425
D 1
78 0.6260000000 0.72512777
D 1
79 0.1565000000 0.06409285
F 1
80 0.8000000000 0.89105994
A07H7 -3.3444624637 -0.6179739748 1.9500693085 1.0
S 3
81 33.8650000000 0.25506932
82 5.0947900000 0.46010866
83 1.1587900000 0.67832145
S 1
84 0.3258400000 0.30737135
S 1
85 0.1027410000 0.12933556
S 1
86 0.0360000000 0.05890294
P 1
87 1.5000000000 2.36621477
P 1
88 0.3750000000 0.41829163
A08H8 -3.1229467884 -2.2102212039 -0.9770454887 1.0
S 3
89 33.8650000000 0.25506932
90 5.0947900000 0.46010866
91 1.1587900000 0.67832145
S 1
92 0.3258400000 0.30737135
S 1
93 0.1027410000 0.12933556
S 1
94 0.0360000000 0.05890294
P 1
95 1.5000000000 2.36621477
P 1
96 0.3750000000 0.41829163
A09H9 -3.7224653345 1.0944357579 -0.8807423190 1.0
S 3
97 33.8650000000 0.25506932
98 5.0947900000 0.46010866
99 1.1587900000 0.67832145
S 1
100 0.3258400000 0.30737135
S 1
101 0.1027410000 0.12933556
S 1
102 0.0360000000 0.05890294
P 1
103 1.5000000000 2.36621477
P 1
104 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 12 230
1 1 4.52699668E-02 7.79951751E-02-3.68903609E-02-1.03887897E-01-8.97643823E-02
1 2-1.99120267E-01-5.38995610E-02-1.49322919E-01-1.34535340E-01-5.30735103E-02
1 3-9.72840247E-03-1.14015210E-02-8.77194863E-02-9.22054609E-03 1.00973104E-02
1 4 3.43249338E-03-2.47536472E-02 4.87389292E-03-1.81610314E-03 5.28880268E-03
1 5-3.67374794E-03-1.41986757E-03-4.05921885E-03 1.87140039E-02-1.16544946E-02
1 6 2.03038697E-02-1.41695919E-02-8.94883276E-03-2.89183208E-02 1.49195597E-02
1 7 2.74028329E-02 1.04508051E-02 9.71921895E-03 1.06072905E-02 9.23516592E-03
1 8 1.64783223E-03-1.91957576E-03 1.89993240E-03 2.14389532E-03-7.26029634E-04
1 9-4.16713317E-03-9.79407016E-03 1.19080858E-03 2.52800085E-03-4.68510613E-03
1 10 4.45736632E-02 7.78330141E-02 4.98338749E-02 1.19057582E-01-1.69598413E-01
1 11-2.06626194E-01 7.20754173E-02 1.71788561E-01-2.52231231E-01-1.37693427E-01
1 12 5.22263966E-02 1.20489228E-01-2.56331462E-01-1.07456077E-02 4.74780694E-03
1 13 1.33624781E-02-3.41637134E-02 3.51921491E-03 1.49149685E-03 3.97778944E-03
1 14-1.04143773E-03 5.18993176E-04 1.43194671E-03 1.35973770E-02-7.50799654E-03
1 15 1.65931637E-02-1.07910386E-02 4.69270976E-03 1.21446209E-02 1.11724495E-02
1 16 2.05969816E-03 1.21722250E-02-4.52963301E-03 8.72425382E-03 2.53949792E-02
1 17-1.30559158E-03 7.17191907E-03-2.39342478E-03-3.44347563E-05-7.10912988E-04
1 18 5.47618682E-03-4.55744824E-03-4.52216390E-04-1.51686701E-03-1.95402143E-03
1 19-2.13913416E-03-3.65073206E-03-4.95811018E-03 6.58513066E-03 1.53356640E-02
1 20 9.79422783E-03-6.98705370E-03 9.58181636E-03 2.33948851E-02 2.01423594E-02
1 21-7.35121669E-03 1.11816505E-02 4.67455583E-02-2.84855065E-03 7.84805950E-03
1 22 3.63853340E-03 3.00546020E-02 2.88779199E-04-4.58764611E-04 8.10491273E-05
1 23-7.30013069E-06 2.27818775E-04-4.34850822E-04 3.54533099E-03-2.43359405E-03
1 24-1.56388960E-04-1.20719290E-03 2.89469164E-03-4.46254514E-03-2.33114470E-03
1 25 1.62580783E-03-1.34721486E-03 2.84335285E-03-5.04517726E-03-6.70390941E-03
1 26-9.05377053E-04-1.67087721E-04 1.34010685E-04 1.64586378E-03 4.27976364E-04
1 27-1.02601221E-03-7.69503164E-04 3.02761919E-04-3.91098471E-04 9.98679660E-04
1 28 4.15433141E-03 9.35016775E-03-2.45061433E-03-6.76878765E-03-3.35585487E-05
1 29 7.15735762E-05 5.91101971E-04-2.00472935E-04-1.07300619E-03 3.63552199E-03
1 30-2.10370438E-03-1.55414206E-02-3.16873507E-03 4.04722297E-03-3.59015070E-04
1 31 2.20967669E-04 1.12398803E-03-7.70750002E-04-1.01595551E-03 5.75010420E-04
1 32-2.12882754E-03-4.21521221E-03 6.24616790E-03 1.04149485E-04 1.17575817E-03
1 33 1.02832339E-02 8.02175143E-03-4.91242049E-04 1.61863420E-03 1.17561731E-02
1 34 5.97676779E-03 1.93015274E-02 2.56473901E-02 1.82082875E-02 6.25929541E-03
1 35 2.14695748E-03 1.27764510E-02-3.19136312E-04-6.05822341E-04-1.24717028E-04
1 36-3.80623793E-04-6.32614901E-04-2.53225685E-04-9.75702042E-04-3.03723018E-03
1 37 7.95827755E-04-3.63668859E-03-6.24193152E-03-3.64580207E-03-2.90609708E-03
1 38-9.41109470E-03-2.71857547E-03-1.46754461E-03 5.22232510E-03-1.25674280E-02
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12 29 3.48345874E-04-8.01615929E-03 7.96785430E-03 3.02896320E-03-1.78694397E-02
12 30 3.61117948E-05-3.37428429E-02-2.11753849E-02-1.11912342E-02-2.77553711E-04
12 31 4.20987485E-04-8.34843609E-03-3.74696905E-03-8.51648468E-03-1.77148028E-02
12 32 1.71597456E-03 3.39673577E-03-4.81328306E-03 1.07726787E-03 3.21943452E-03
12 33-9.57382711E-03-6.53305272E-03 2.47343025E-03 4.81432972E-03 6.19898972E-02
12 34 2.66370121E-02-3.13067950E-03 2.04439493E-02 5.76409705E-03 2.67700760E-03
12 35-2.00723809E-03 2.05906575E-03 3.66965932E-04 8.59388361E-05 3.93464869E-04
12 36-1.34583495E-04-6.08149716E-04-1.26853575E-06 1.48314364E-03-7.31232496E-04
12 37 1.86132813E-03-1.22990167E-03-5.45219610E-03 4.03171931E-04 5.73351299E-03
12 38-5.24017076E-03 3.80508427E-03 5.23411046E-03-2.65022564E-03 1.20457648E-02
12 39 1.80896183E-04 1.06579886E-04 6.95728287E-04-6.85662716E-04-1.36814309E-03
12 40-1.52454958E-04 2.81840040E-04-4.34757224E-04-8.51344766E-05 2.75543542E-05
12 41 6.29159340E-03 7.84488917E-03 8.13276508E-03-1.47158193E-03-4.57114738E-04
12 42 2.82660071E-04 9.34704465E-05-9.52817980E-04-1.28111403E-03 2.26599824E-04
12 43-3.78280804E-03-1.26644780E-02-1.32218244E-02 6.19573176E-03 1.25626032E-04
12 44-1.20831853E-04-2.04373712E-04 1.38052117E-03-1.55185592E-03 2.62073593E-04
12 45-2.05032196E-03 2.65547390E-03 7.86476961E-03 1.76296365E-03 4.85488515E-05
12 46 5.90307109E-06 2.67027992E-04-1.87921492E-03 7.68680719E-04-3.67264565E-04
FOCK MATRIX ELEMENTS
-0.8222829343 -0.0187005623 -0.8427490124 -0.0029157816 >
-0.0105699769 -0.6752533494 -0.0724428658 -0.1343163005 >
0.0246335145 -0.8781896984 -0.0126853912 0.1412076944 >
-0.0080779546 0.1306614093 -0.8514398325 -0.0623758569 >
0.0398412091 -0.1005809014 -0.1106911645 0.0223462734 >
-0.7567470894 0.0221251671 0.0033055944 0.0983557595 >
0.0080414281 -0.0038607941 0.1032329215 -0.6800802035 >
0.1588001367 -0.0108848432 0.0114300795 -0.0613244651 >
-0.0225863520 0.0458170412 0.0012503566 -0.6736141656 >
-0.0215712842 -0.0102179092 0.0983204632 0.0129568009 >
-0.0132747995 0.0985882937 -0.0986877801 0.0084730413 >
-0.6819702918 0.3201882806 0.0077213773 0.0230855084 >
0.0417826245 0.0252417277 0.0594580832 0.0203715934 >
-0.1589512457 0.0017819035 -0.8212267810 0.1594783901 >
0.0088849195 -0.0131842926 0.0433649780 0.0122663835 >
-0.0687354798 -0.0024921440 -0.1812503603 -0.0157851541 >
-0.1594356303 -0.6711051060 -0.0263236124 0.1030315874 >
0.0011993410 0.1911575424 -0.1036354467 0.0410214365 >
0.0193196573 0.0195006548 -0.0188075921 -0.0691015925 >
-0.0136832017 -0.5785122850
LMO CENTROIDS
CT1 0.6029458996 1.5948981073 0.4676054784
CT2 2.7318512264 -1.7344054432 0.1536689882
CT3 -3.3821115666 0.5718428647 -0.5917810063
CT4 1.0239841114 -1.1110961231 0.2652879245
CT5 1.2328378644 -2.9298535030 0.1625231992
CT6 -1.3166866214 -0.1827559190 -0.0199184030
CT7 -3.0963210521 -0.5669045375 1.3053365560
CT8 0.4628221507 2.7170690505 -0.0032144534
CT9 -2.9644800485 -1.6506591450 -0.6581389764
CT10 0.6275732602 1.5957273867 -0.4691308796
CT11 1.4848888713 2.3237486886 0.0230599675
CT12 1.4494403826 -1.6759049958 -0.5465861249
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C1 1.000000000 2.242456435
A02O2 1.000000000 1.913861763
A03N3 1.000000000 1.661254317
A04H4 1.000000000 3.961549966
A05H5 1.000000000 3.427688085
A06C6 1.000000000 1.920501732
A07H7 1.000000000 1.717394726
A08H8 1.000000000 1.738831460
A09H9 1.000000000 1.717394726
BO21 1.000000000 1.749366470
BO31 1.000000000 10.000000000
BO43 1.000000000 10.000000000
BO53 1.000000000 3.049952749
BO61 1.000000000 0.744684848
BO76 1.000000000 1.469752939
BO86 1.000000000 1.424318802
BO96 1.000000000 1.469752939
STOP
$END
|