/usr/share/psi/efpfrag/dcm.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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FRAGNAMEEFP GENERATED AT Wed Jul 18 14:30:26 2012
$DCM
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
COORDINATES (BOHR)
A01C 0.0000023901 -1.5146491375 -0.0000184151 12.0000000 6.0
A02H 0.0000026784 -2.6547706505 1.6759934745 1.0078250 1.0
A03H -0.0000027944 -2.6552830782 -1.6755707375 1.0078250 1.0
A04CL 2.7736826388 0.3364053088 -0.0000029797 34.9688500 17.0
A05CL -2.7736834557 0.3364047650 -0.0000028844 34.9688500 17.0
BO21 0.0000025342 -2.0847098940 0.8379875297 0.0000000 0.0
BO31 -0.0000002022 -2.0849661079 -0.8377945763 0.0000000 0.0
BO41 1.3868425145 -0.5891219144 -0.0000106974 0.0000000 0.0
BO51 -1.3868405328 -0.5891221862 -0.0000106498 0.0000000 0.0
STOP
MONOPOLES
A01C -5.3150190616 6.00000
A02H -0.5787341466 1.00000
A03H -0.5787150283 1.00000
A04CL -16.9476921182 17.00000
A05CL -16.9476938497 17.00000
BO21 -0.5632503802 0.00000
BO31 -0.5827124090 0.00000
BO41 -0.2633255521 0.00000
BO51 -0.2228574543 0.00000
STOP
DIPOLES
A01C 0.0000001133 -0.1261813113 -0.0000744401
A02H 0.0000000002 -0.0277942400 0.0488703381
A03H -0.0000002466 -0.0278148466 -0.0488565493
A04CL -0.4333714801 -0.2544126730 -0.0000333894
A05CL 0.4333696797 -0.2544120126 -0.0000333820
BO21 0.0000000631 0.1487652406 -0.2842807794
BO31 -0.0000002301 0.1598024460 0.2679732519
BO41 0.1631809093 0.0632084933 0.0000694101
BO51 -0.1070567541 0.1719807214 0.0000650557
STOP
QUADRUPOLES
A01C -3.9391847392 -4.0562937241 -3.8671642410 -0.0000005299 >
-0.0000001682 0.0000569148
A02H -0.3590245708 -0.3620464249 -0.3673352716 0.0000000000 >
-0.0000000023 0.0033924194
A03H -0.3589875420 -0.3620124511 -0.3672962952 -0.0000000147 >
-0.0000000289 -0.0033944126
A04CL -8.5660565523 -9.3423536742 -10.0140327094 0.8639897850 >
0.0000595679 0.0000421694
A05CL -8.5660599977 -9.3423592755 -10.0140354681 -0.8639880903 >
-0.0000588798 0.0000412173
BO21 -0.2444936572 -0.3411903990 -0.3174616635 0.0000001372 >
0.0000000469 0.0740183605
BO31 -0.3011296019 -0.4040922636 -0.3877951507 -0.0000002653 >
-0.0000000521 -0.0648131135
BO41 0.4508652496 0.3984866352 0.4188713686 0.1787294005 >
0.0000078217 -0.0000083541
BO51 0.5359571995 0.6024370543 0.4753640323 -0.0278789425 >
-0.0000140509 -0.0000099189
STOP
OCTUPOLES
A01C 0.0000047441 -1.0112921307 -0.0009099010 -0.7269350445 >
-0.0002156483 0.0000012844 -0.0001730436 0.0000017335 >
0.1431061023 0.0000008721
A02H -0.0000000050 -0.0341260246 0.0759200712 -0.0109353124 >
0.0245310110 -0.0000000021 0.0253824809 -0.0000000005 >
-0.0122989695 -0.0000000003
A03H -0.0000003863 -0.0341553410 -0.0758930632 -0.0109447162 >
-0.0245223571 -0.0000001317 -0.0253743807 -0.0000001374 >
-0.0123086380 -0.0000000044
A04CL -0.9783617620 -0.6846592722 -0.0001863777 -0.0849944857 >
-0.0000512956 -0.3352785691 -0.0000555021 -0.4010869633 >
-0.2833491323 0.0000174970
A05CL 0.9783537694 -0.6846594311 -0.0001887315 -0.0849943240 >
-0.0000521767 0.3352765115 -0.0000567218 0.4010843986 >
-0.2833488346 -0.0000172330
BO21 0.0000004465 0.1989346992 -0.6434223600 0.0666000825 >
-0.1758429475 0.0000001353 -0.2158562712 0.0000001123 >
0.0901666486 -0.0000000209
BO31 -0.0000029038 0.2990546418 0.4896266901 0.0987680312 >
0.1284853821 -0.0000009114 0.1632638943 -0.0000008527 >
0.1300982385 0.0000000336
BO41 0.7495368261 0.2256298279 0.0005100819 0.3450281472 >
0.0001507756 0.2689069901 0.0001480338 0.1830741157 >
0.0003505206 0.0000070463
BO51 -0.6113762085 1.0272104151 0.0004622063 0.7210609446 >
0.0001267925 0.0139445053 0.0001311103 -0.1047213419 >
0.2135879720 -0.0000112195
STOP
POLARIZABLE POINTS
CT1 1.4532353806 -0.4922354978 -0.0000506119
8.3057925885 3.3393580102 1.3563094906 3.7633890603 >
0.0001116732 0.0000331370 2.7409277406 -0.0000122617 >
0.0000665919
CT2 -2.7082841655 0.7755057141 0.7261496132
3.7873787791 3.5722889651 4.6513214277 -0.9642124088 >
-0.0513563968 1.4805051026 -0.6085397420 0.1783571158 >
1.4065888206
CT3 2.7082826985 0.7755053223 0.7261498255
3.7875351946 3.5722878030 4.6513229285 0.9643091582 >
0.0513597844 1.4805046398 0.6085398664 -0.1783561013 >
1.4065855113
CT4 0.0000025962 -2.2582843094 1.1160045950
2.9392483087 3.5779594415 3.3001628875 -0.0000603294 >
0.0000748199 -1.6726815511 -0.0000009269 0.0000024840 >
-1.3457683990
CT5 -1.4532346580 -0.4922348420 -0.0000497007
8.3055669194 3.3393721402 1.3563107843 -3.7632489529 >
-0.0001099408 0.0000332554 -2.7409509999 0.0000194293 >
0.0000653474
CT6 -0.0000002737 -2.2585917198 -1.1157792770
2.9390655519 3.5784343350 3.2990621963 -0.0000587639 >
-0.0000706761 1.6723629262 0.0000021157 0.0000050592 >
1.3457993320
CT7 2.7083775027 0.7754501904 -0.7262051860
3.7875568270 3.5719943280 4.6516191161 0.9645468509 >
-0.0516774095 -1.4802985997 0.6087038064 0.1780164566 >
-1.4063911477
CT8 3.3468143699 -0.2869101294 0.0000613773
6.6557324793 4.1218895659 2.2649151256 -0.9325294584 >
0.0002333468 -0.0001532622 -0.9603930000 0.0000519177 >
-0.0000942039
CT9 -3.3468149893 -0.2869112105 0.0000616690
6.6555523736 4.1218956032 2.2649130131 0.9326208133 >
-0.0002345492 -0.0001539172 0.9603946645 -0.0000517581 >
-0.0000949121
CT10 -2.7083784830 0.7754491629 -0.7262053557
3.7874012943 3.5719930530 4.6516209705 -0.9644500085 >
0.0516740636 -1.4802990907 -0.6087038647 -0.1780139097 >
-1.4063906691
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 0.002792I A.U.
8.3056940195 3.3393570152 1.3564518197 3.7610373309 >
0.0001122076 0.0000200911 2.7402877426 -0.0000850609 >
-0.0000640869
CT 2 -2.7082841655 0.7755057141 0.7261496132
3.7864524250 3.5724140829 4.6502933978 -0.9637796343 >
-0.0519420633 1.4803562215 -0.6085687163 0.1780012808 >
1.4059736649
CT 3 2.7082826985 0.7755053223 0.7261498255
3.7864500664 3.5724118093 4.6502928528 0.9637826901 >
0.0519420984 1.4803549217 0.6085695433 -0.1780017182 >
1.4059721045
CT 4 0.0000025962 -2.2582843094 1.1160045950
2.9391835160 3.5779877173 3.3007774421 -0.0000021316 >
0.0000019768 -1.6727105319 -0.0000001160 0.0000004179 >
-1.3458596334
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
8.3057534002 3.3393705433 1.3564556993 -3.7610610834 >
-0.0001107111 0.0000202225 -2.7403078996 0.0000851124 >
-0.0000634273
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
2.9389998257 3.5784654226 3.2997215786 -0.0000005238 >
0.0000020312 1.6723780813 0.0000029267 0.0000036502 >
1.3457901332
CT 7 2.7083775027 0.7754501904 -0.7262051860
3.7864712519 3.5721214225 4.6505489663 0.9640203215 >
-0.0522580019 -1.4801800603 0.6087296068 0.1777510657 >
-1.4058285749
CT 8 3.3468143699 -0.2869101294 0.0000613773
6.6570208328 4.1211779648 2.2649160623 -0.9304711453 >
0.0002335433 -0.0001657721 -0.9601857229 0.0001424849 >
-0.0001818520
CT 9 -3.3468149893 -0.2869112105 0.0000616690
6.6570066426 4.1211843690 2.2649173122 0.9304776227 >
-0.0002349540 -0.0001664116 0.9601879103 -0.0001433528 >
-0.0001827078
CT 10 -2.7083784830 0.7754491629 -0.7262053557
3.7864745159 3.5721212557 4.6505566620 -0.9640171114 >
0.0522574845 -1.4801813454 -0.6087289591 -0.1777502754 >
-1.4058303410
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 0.015107I A.U.
8.2964176385 3.3371121809 1.3561315931 3.7563528700 >
0.0001119660 0.0000200932 2.7375665804 -0.0000848993 >
-0.0000639556
CT 2 -2.7082841655 0.7755057141 0.7261496132
3.7840112156 3.5702533174 4.6464834117 -0.9628154012 >
-0.0521170686 1.4789779711 -0.6078571940 0.1776888609 >
1.4045051139
CT 3 2.7082826985 0.7755053223 0.7261498255
3.7840088650 3.5702510483 4.6464828708 0.9628184485 >
0.0521171003 1.4789766737 0.6078580206 -0.1776892980 >
1.4045035570
CT 4 0.0000025962 -2.2582843094 1.1160045950
2.9374226298 3.5755976267 3.2995629923 -0.0000021240 >
0.0000019728 -1.6710868661 -0.0000001148 0.0000004176 >
-1.3446579548
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
8.2964768989 3.3371256833 1.3561354703 -3.7563765612 >
-0.0001104713 0.0000202238 -2.7375866942 0.0000849523 >
-0.0000632976
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
2.9372393006 3.5760751211 3.2985079694 -0.0000005139 >
0.0000020329 1.6707552511 0.0000029255 0.0000036477 >
1.3445887211
CT 7 2.7083775027 0.7754501904 -0.7262051860
3.7840298576 3.5699609317 4.6467387173 0.9630556058 >
-0.0524326128 -1.4788021470 0.6080178586 0.1774389198 >
-1.4043602115
CT 8 3.3468143699 -0.2869101294 0.0000613773
6.6499940437 4.1182709481 2.2640107948 -0.9304175973 >
0.0002332483 -0.0001655687 -0.9588818312 0.0001423510 >
-0.0001816430
CT 9 -3.3468149893 -0.2869112105 0.0000616690
6.6499798903 4.1182773387 2.2640120425 0.9304240517 >
-0.0002346569 -0.0001662079 0.9588840156 -0.0001432179 >
-0.0001824982
CT 10 -2.7083784830 0.7754491629 -0.7262053557
3.7840331167 3.5699607627 4.6467464003 -0.9630524045 >
0.0524320993 -1.4788034287 -0.6080172123 -0.1774381308 >
-1.4043619735
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 0.039002I A.U.
8.2424777556 3.3240231461 1.3542566708 3.7290979252 >
0.0001105641 0.0000201034 2.7217197194 -0.0000839611 >
-0.0000631924
CT 2 -2.7082841655 0.7755057141 0.7261496132
3.7697413751 3.5576557480 4.6243218213 -0.9571797113 >
-0.0531233202 1.4709564866 -0.6037283712 0.1758661441 >
1.3959758040
CT 3 2.7082826985 0.7755053223 0.7261498255
3.7697390698 3.5576535051 4.6243213048 0.9571827097 >
0.0531233320 1.4709552039 0.6037291944 -0.1758665840 >
1.3959742654
CT 4 0.0000025962 -2.2582843094 1.1160045950
2.9271462244 3.5616682721 3.2924295019 -0.0000020796 >
0.0000019496 -1.6616270191 -0.0000001081 0.0000004167 >
-1.3376581179
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
8.2425363192 3.3240365000 1.3542605347 -3.7291212625 >
-0.0001090807 0.0000202295 -2.7217395815 0.0000840224 >
-0.0000625432
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
2.9269649804 3.5621445216 3.2913793903 -0.0000004568 >
0.0000020427 1.6613002453 0.0000029183 0.0000036318 >
1.3375904272
CT 7 2.7083775027 0.7754501904 -0.7262051860
3.7697589625 3.5573649625 4.6245756005 0.9574171284 >
-0.0534365775 -1.4707826128 0.6038877301 0.1756178030 >
-1.3958319871
CT 8 3.3468143699 -0.2869101294 0.0000613773
6.6091800313 4.1013196877 2.2587135335 -0.9300386533 >
0.0002315364 -0.0001643879 -0.9513377860 0.0001415750 >
-0.0001804285
CT 9 -3.3468149893 -0.2869112105 0.0000616690
6.6091660916 4.1013259980 2.2587147686 0.9300449744 >
-0.0002329323 -0.0001650256 0.9513399550 -0.0001424360 >
-0.0001812799
CT 10 -2.7083784830 0.7754491629 -0.7262053557
3.7697621929 3.5573647812 4.6245832092 -0.9574139779 >
0.0534360868 -1.4707838743 -0.6038870931 -0.1756170173 >
-1.3958337269
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 0.077996I A.U.
8.0583630612 3.2788806043 1.3476862502 3.6358775862 >
0.0001058242 0.0000201106 2.6673209199 -0.0000807978 >
-0.0000606054
CT 2 -2.7082841655 0.7755057141 0.7261496132
3.7200798878 3.5142170441 4.5485695892 -0.9375817765 >
-0.0564078657 1.4434826885 -0.5897395326 0.1695710626 >
1.3669880605
CT 3 2.7082826985 0.7755053223 0.7261498255
3.7200777306 3.5142148878 4.5485691526 0.9375846099 >
0.0564078127 1.4434814543 0.5897403426 -0.1695715129 >
1.3669865823
CT 4 0.0000025962 -2.2582843094 1.1160045950
2.8915907869 3.5137106887 3.2671578378 -0.0000019322 >
0.0000018722 -1.6290980360 -0.0000000857 0.0000004138 >
-1.3136054434
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
8.0584192767 3.2788934567 1.3476900688 -3.6358997350 >
-0.0001043798 0.0000202220 -2.6673399317 0.0000808862 >
-0.0000599860
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
2.8914164768 3.5141824291 3.2661247951 -0.0000002695 >
0.0000020726 1.6287875728 0.0000028923 0.0000035761 >
1.3135429418
CT 7 2.7083775027 0.7754501904 -0.7262051860
3.7200941483 3.5139317722 4.5488181748 0.9378099149 >
-0.0567133933 -1.4433153354 0.5898945933 0.1693281743 >
-1.3668479247
CT 8 3.3468143699 -0.2869101294 0.0000613773
6.4704180051 4.0428496763 2.2401964173 -0.9278975194 >
0.0002257339 -0.0001603873 -0.9260652605 0.0001389615 >
-0.0001762809
CT 9 -3.3468149893 -0.2869112105 0.0000616690
6.4704047794 4.0428557177 2.2401976098 0.9279034006 >
-0.0002270868 -0.0001610191 0.9260673783 -0.0001398030 >
-0.0001771189
CT 10 -2.7083784830 0.7754491629 -0.7262053557
3.7200972785 3.5139315501 4.5488255330 -0.9378069326 >
0.0567129778 -1.4433165298 -0.5898939871 -0.1693273988 >
-1.3668495903
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 0.138651I A.U.
7.5763948796 3.1572121060 1.3291236826 3.3907401026 >
0.0000937604 0.0000199393 2.5226589951 -0.0000727907 >
-0.0000539732
CT 2 -2.7082841655 0.7755057141 0.7261496132
3.5832336498 3.3970399777 4.3492455983 -0.8838384496 >
-0.0638381719 1.3708675941 -0.5537839572 0.1526528761 >
1.2919529000
CT 3 2.7082826985 0.7755053223 0.7261498255
3.5832318314 3.3970380324 4.3492453474 0.8838408669 >
0.0638379691 1.3708664771 0.5537847211 -0.1526533562 >
1.2919515662
CT 4 0.0000025962 -2.2582843094 1.1160045950
2.7950009876 3.3850087094 3.1941766925 -0.0000015747 >
0.0000016810 -1.5421978183 -0.0000000324 0.0000004066 >
-1.2494456985
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
7.5764451749 3.1572236847 1.3291273797 -3.3907592892 >
-0.0000924239 0.0000200163 -2.5226758469 0.0000729403 >
-0.0000534291
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
2.7948435478 3.3854668091 3.1931905070 0.0000001678 >
0.0000021285 1.5419284771 0.0000028128 0.0000034200 >
1.2493961956
CT 7 2.7083775027 0.7754501904 -0.7262051860
3.5832410107 3.3967694817 4.3494806941 0.8840439495 >
-0.0641239867 -1.3707163664 0.5539287593 0.1524242017 >
-1.2918222192
CT 8 3.3468143699 -0.2869101294 0.0000613773
6.1106032928 3.8853512665 2.1883709836 -0.9164799312 >
0.0002108314 -0.0001501229 -0.8632496931 0.0001323473 >
-0.0001654153
CT 9 -3.3468149893 -0.2869112105 0.0000616690
6.1105918259 3.8853566423 2.1883720660 0.9164847633 >
-0.0002120745 -0.0001507358 0.8632516847 -0.0001331399 >
-0.0001662144
CT 10 -2.7083784830 0.7754491629 -0.7262053557
3.5832438705 3.3967691624 4.3494874179 -0.8840413772 >
0.0641237495 -1.3707173987 -0.5539282281 -0.1524234465 >
-1.2918237019
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 0.233223I A.U.
6.5530018783 2.8809082565 1.2817082951 2.8678712570 >
0.0000699727 0.0000187903 2.2046517146 -0.0000570567 >
-0.0000407079
CT 2 -2.7082841655 0.7755057141 0.7261496132
3.2607473297 3.1285704770 3.9180950441 -0.7600564088 >
-0.0734276304 1.2131063842 -0.4795948142 0.1156362084 >
1.1358168492
CT 3 2.7082826985 0.7755053223 0.7261498255
3.2607460381 3.1285689136 3.9180950874 0.7600580271 >
0.0734271930 1.2131054751 0.4795954403 -0.1156367489 >
1.1358157697
CT 4 0.0000025962 -2.2582843094 1.1160045950
2.5725471824 3.0947287695 3.0053531089 -0.0000009495 >
0.0000013248 -1.3493633037 0.0000000552 0.0000003888 >
-1.1071726353
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
6.5530406816 2.8809173244 1.2817117147 -2.8678848622 >
-0.0000688803 0.0000188122 -2.2046643187 0.0000572935 >
-0.0000403092
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
2.5724201308 3.0951496539 3.0044762922 0.0000008567 >
0.0000021438 1.3491735982 0.0000025904 0.0000030447 >
1.1071477908
CT 7 2.7083775027 0.7754501904 -0.7262051860
3.2607468769 3.1283326892 3.9183018022 0.7602209183 >
-0.0736736556 -1.2129853743 0.4797210754 0.1154373897 >
-1.1357054137
CT 8 3.3468143699 -0.2869101294 0.0000613773
5.3568087080 3.5293931526 2.0602213966 -0.8679106682 >
0.0001804152 -0.0001292131 -0.7441538806 0.0001190386 >
-0.0001423888
CT 9 -3.3468149893 -0.2869112105 0.0000616690
5.3568004505 3.5293972929 2.0602222526 0.8679137266 >
-0.0001814375 -0.0001297727 0.7441556194 -0.0001197339 >
-0.0001430914
CT 10 -2.7083784830 0.7754491629 -0.7262053557
3.2607491558 3.1283322080 3.9183072767 -0.7602190858 >
0.0736737136 -1.2129861213 -0.4797206764 -0.1154366668 >
-1.1357065513
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 0.385897I A.U.
4.8614307630 2.3614299824 1.1681288400 2.0122049710 >
0.0000371373 0.0000150304 1.6474202933 -0.0000346693 >
-0.0000219835
CT 2 -2.7082841655 0.7755057141 0.7261496132
2.6321166605 2.6060185611 3.1609078308 -0.5364659445 >
-0.0691689001 0.9391798259 -0.3585140562 0.0564193199 >
0.8814675168
CT 3 2.7082826985 0.7755053223 0.7261498255
2.6321158647 2.6060174792 3.1609081237 0.5364665370 >
0.0691682783 0.9391791677 0.3585144034 -0.0564198978 >
0.8814667663
CT 4 0.0000025962 -2.2582843094 1.1160045950
2.1457608130 2.5508622589 2.5815743082 -0.0000002858 >
0.0000008520 -1.0066341819 0.0000001224 0.0000003345 >
-0.8519924791
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
4.8614537323 2.3614354983 1.1681317050 -2.0122114252 >
-0.0000364464 0.0000150062 -1.6474269989 0.0000349413 >
-0.0000217757
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
2.1456719061 2.5511991724 2.5809049297 0.0000013603 >
0.0000018890 1.0065517851 0.0000020674 0.0000023213 >
0.8519988446
CT 7 2.7083775027 0.7754501904 -0.7262051860
2.6321153266 2.6058377951 3.1610674298 0.5365791236 >
-0.0693528083 -0.9390989911 0.3586133978 0.0562688842 >
-0.8813857820
CT 8 3.3468143699 -0.2869101294 0.0000613773
4.1093224484 2.8695375296 1.7798723083 -0.7284357899 >
0.0001328675 -0.0000967041 -0.5796498243 0.0000973947 >
-0.0001048185
CT 9 -3.3468149893 -0.2869112105 0.0000616690
4.1093180439 2.8695401006 1.7798728164 0.7284370173 >
-0.0001335616 -0.0000971491 0.5796511152 -0.0000979360 >
-0.0001053400
CT 10 -2.7083784830 0.7754491629 -0.7262053557
2.6321167296 2.6058371757 3.1610710994 -0.5365781980 >
0.0693531386 -0.9390994031 -0.3586131517 -0.0562682468 >
-0.8813864403
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 0.649114I A.U.
2.8526065649 1.6055750494 0.9280670737 1.0506173644 >
0.0000111926 0.0000084867 0.9429910716 -0.0000139157 >
-0.0000065814
CT 2 -2.7082841655 0.7755057141 0.7261496132
1.7140336295 1.7928694412 2.1185553750 -0.2650190251 >
-0.0341822168 0.5840487138 -0.2089953298 0.0028885562 >
0.5664582567
CT 3 2.7082826985 0.7755053223 0.7261498255
1.7140331736 1.7928687971 2.1185557124 0.2650189484 >
0.0341816543 0.5840482834 0.2089953803 -0.0028890192 >
0.5664578438
CT 4 0.0000025962 -2.2582843094 1.1160045950
1.5038445429 1.7517098074 1.8474058693 0.0000000126 >
0.0000004210 -0.5675924776 0.0000000854 0.0000002130 >
-0.5114267252
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
2.8526157597 1.6055773540 0.9280690107 -1.0506186169 >
-0.0000108931 0.0000084593 -0.9429928975 0.0000141017 >
-0.0000065144
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
1.5037916635 1.7519149322 1.8470184086 0.0000011139 >
0.0000012040 0.5675916073 0.0000012191 0.0000013490 >
0.5114520047
CT 7 2.7083775027 0.7754501904 -0.7262051860
1.7140361553 1.7927601236 2.1186554375 0.2650867961 >
-0.0342928696 -0.5840039026 0.2090602022 0.0027950181 >
-0.5664096399
CT 8 3.3468143699 -0.2869101294 0.0000613773
2.5523957214 1.9270423189 1.2831267720 -0.4842352171 >
0.0000785318 -0.0000597750 -0.4046653560 0.0000676960 >
-0.0000615446
CT 9 -3.3468149893 -0.2869112105 0.0000616690
2.5523939641 1.9270436118 1.2831269368 0.4842354776 >
-0.0000788944 -0.0000600599 0.4046660176 -0.0000680412 >
-0.0000618474
CT 10 -2.7083784830 0.7754491629 -0.7262053557
1.7140367579 1.7927595530 2.1186573268 -0.2650865408 >
0.0342932318 -0.5840040720 -0.2090600762 -0.0027945961 >
-0.5664098571
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 1.153904I A.U.
1.2350921768 0.8181673600 0.5562168572 0.3748665288 >
0.0000020531 0.0000029369 0.3702653230 -0.0000027407 >
-0.0000006736
CT 2 -2.7082841655 0.7755057141 0.7261496132
0.8111249422 0.8991134855 1.0596461887 -0.0786986426 >
0.0012350950 0.2664083418 -0.0835597414 -0.0108140391 >
0.2743709363
CT 3 2.7082826985 0.7755053223 0.7261498255
0.8111247473 0.8991131839 1.0596464315 0.0786984702 >
-0.0012354027 0.2664081188 0.0835596759 0.0108138012 >
0.2743707757
CT 4 0.0000025962 -2.2582843094 1.1160045950
0.7988094514 0.9022652311 0.9767454697 0.0000000059 >
0.0000001490 -0.2116228240 0.0000000044 0.0000000828 >
-0.2088793797
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
1.2350944090 0.8181679286 0.5562177220 -0.3748661928 >
-0.0000019544 0.0000029221 -0.3702652748 0.0000028142 >
-0.0000006592
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
0.7987874594 0.9023469326 0.9765975639 0.0000004656 >
0.0000004597 0.2116412044 0.0000004427 0.0000005296 >
0.2089001736
CT 7 2.7083775027 0.7754501904 -0.7262051860
0.8111267515 0.8990646217 1.0596927785 0.0787317364 >
0.0011861754 -0.2663875757 0.0835909241 -0.0108589326 >
-0.2743489083
CT 8 3.3468143699 -0.2869101294 0.0000613773
1.1708716358 0.9613688189 0.6726610677 -0.2319209061 >
0.0000346193 -0.0000286669 -0.2265959014 0.0000350450 >
-0.0000275667
CT 9 -3.3468149893 -0.2869112105 0.0000616690
1.1708709962 0.9613693547 0.6726610599 0.2319209111 >
-0.0000347578 -0.0000288060 0.2265960656 -0.0000352058 >
-0.0000277037
CT 10 -2.7083784830 0.7754491629 -0.7262053557
0.8111269328 0.8990642819 1.0596934953 -0.0787317425 >
-0.0011859745 -0.2663876351 -0.0835908829 0.0108591073 >
-0.2743489168
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 2.307592I A.U.
0.3662567699 0.2760771267 0.2121424866 0.0871646737 >
0.0000005758 0.0000006681 0.0922485043 -0.0000000987 >
0.0000000260
CT 2 -2.7082841655 0.7755057141 0.7261496132
0.2538800870 0.2914833382 0.3483903253 -0.0138210919 >
0.0064374082 0.0818042678 -0.0210359464 -0.0035770035 >
0.0880763483
CT 3 2.7082826985 0.7755053223 0.7261498255
0.2538800354 0.2914832417 0.3483904338 0.0138210170 >
-0.0064375114 0.0818041920 0.0210359039 0.0035769243 >
0.0880763022
CT 4 0.0000025962 -2.2582843094 1.1160045950
0.2810246482 0.3062916632 0.3324597938 -0.0000000125 >
0.0000000352 -0.0467088556 -0.0000000152 0.0000000193 >
-0.0505250629
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
0.3662570698 0.2760771813 0.2121426905 -0.0871644594 >
-0.0000005476 0.0000006600 -0.0922483683 0.0000001164 >
0.0000000283
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
0.2810204043 0.3063103737 0.3324272156 0.0000000939 >
0.0000000838 0.0467161672 0.0000000854 0.0000001173 >
0.0505322882
CT 7 2.7083775027 0.7754501904 -0.7262051860
0.2538803092 0.2914684438 0.3484049609 0.0138321256 >
0.0064227233 -0.0817973258 0.0210460606 -0.0035916858 >
-0.0880694638
CT 8 3.3468143699 -0.2869101294 0.0000613773
0.3602051323 0.3155722450 0.2245778220 -0.0742330323 >
0.0000104677 -0.0000094237 -0.0816109183 0.0000115930 >
-0.0000087146
CT 9 -3.3468149893 -0.2869112105 0.0000616690
0.3602049387 0.3155724020 0.2245777975 0.0742330114 >
-0.0000105042 -0.0000094700 0.0816109229 -0.0000116422 >
-0.0000087593
CT 10 -2.7083784830 0.7754491629 -0.7262053557
0.2538803480 0.2914683235 0.3484051510 -0.0138321537 >
-0.0064226576 -0.0817973440 -0.0210460575 0.0035917331 >
-0.0880694495
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W= 5.957643I A.U.
0.0610544620 0.0494151836 0.0407347460 0.0117475277 >
0.0000001304 0.0000001165 0.0128553984 0.0000000198 >
0.0000000122
CT 2 -2.7082841655 0.7755057141 0.7261496132
0.0440046612 0.0511495021 0.0616801888 -0.0014994474 >
0.0015476071 0.0138758643 -0.0029784082 -0.0004543635 >
0.0151449450
CT 3 2.7082826985 0.7755053223 0.7261498255
0.0440046543 0.0511494860 0.0616802118 0.0014994330 >
-0.0015476254 0.0138758512 0.0029783989 0.0004543492 >
0.0151449372
CT 4 0.0000025962 -2.2582843094 1.1160045950
0.0507333366 0.0538596445 0.0577948693 -0.0000000037 >
0.0000000047 -0.0054766126 -0.0000000042 0.0000000024 >
-0.0063412436
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
0.0610544867 0.0494151818 0.0407347661 -0.0117474945 >
-0.0000001255 0.0000001140 -0.0128553774 -0.0000000174 >
0.0000000120
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
0.0507332310 0.0538619256 0.0577912785 0.0000000085 >
0.0000000048 0.0054775306 0.0000000078 0.0000000118 >
0.0063421874
CT 7 2.7083775027 0.7754501904 -0.7262051860
0.0440046272 0.0511469766 0.0616827009 0.0015013654 >
0.0015451247 -0.0138746431 0.0029801618 -0.0004569451 >
-0.0151437765
CT 8 3.3468143699 -0.2869101294 0.0000613773
0.0617273180 0.0558541864 0.0401395609 -0.0130151735 >
0.0000017657 -0.0000016546 -0.0148553677 0.0000020045 >
-0.0000015180
CT 9 -3.3468149893 -0.2869112105 0.0000616690
0.0617272845 0.0558542118 0.0401395540 0.0130151679 >
-0.0000017714 -0.0000016627 0.0148553643 -0.0000020127 >
-0.0000015257
CT 10 -2.7083784830 0.7754491629 -0.7262053557
0.0440046323 0.0511469542 0.0616827297 -0.0015013727 >
-0.0015451135 -0.0138746459 -0.0029801631 0.0004569526 >
-0.0151437729
CT 1 1.4532353806 -0.4922354978 -0.0000506119 -- FOR W=32.239080I A.U.
0.0022223792 0.0018386699 0.0015530733 0.0003913205 >
0.0000000051 0.0000000054 0.0004317349 0.0000000009 >
0.0000000016
CT 2 -2.7082841655 0.7755057141 0.7261496132
0.0016412504 0.0019109601 0.0023033645 -0.0000459103 >
0.0000568000 0.0005043743 -0.0000999170 -0.0000162762 >
0.0005508834
CT 3 2.7082826985 0.7755053223 0.7261498255
0.0016412501 0.0019109596 0.0023033655 0.0000459097 >
-0.0000568006 0.0005043739 0.0000999167 0.0000162757 >
0.0005508831
CT 4 0.0000025962 -2.2582843094 1.1160045950
0.0018421129 0.0019427239 0.0020726172 -0.0000000001 >
0.0000000002 -0.0001686608 -0.0000000002 0.0000000001 >
-0.0002009071
CT 5 -1.4532346580 -0.4922348420 -0.0000497007
0.0022223799 0.0018386697 0.0015530737 -0.0003913195 >
-0.0000000049 0.0000000053 -0.0004317343 -0.0000000008 >
0.0000000016
CT 6 -0.0000002737 -2.2585917198 -1.1157792770
0.0018421220 0.0019428008 0.0020725133 0.0000000002 >
0.0000000001 0.0001686862 0.0000000002 0.0000000003 >
0.0002009342
CT 7 2.7083775027 0.7754501904 -0.7262051860
0.0016412485 0.0019108691 0.0023034563 0.0000459805 >
0.0000567091 -0.0005043306 0.0000999814 -0.0000163714 >
-0.0005508420
CT 8 3.3468143699 -0.2869101294 0.0000613773
0.0022837832 0.0020852640 0.0015147138 -0.0004800572 >
0.0000000642 -0.0000000603 -0.0005499830 0.0000000730 >
-0.0000000554
CT 9 -3.3468149893 -0.2869112105 0.0000616690
0.0022837819 0.0020852649 0.0015147135 0.0004800569 >
-0.0000000644 -0.0000000606 0.0005499828 -0.0000000732 >
-0.0000000556
CT 10 -2.7083784830 0.7754491629 -0.7262053557
0.0016412487 0.0019108682 0.0023034572 -0.0000459808 >
-0.0000567087 -0.0005043307 -0.0000999815 0.0000163717 >
-0.0005508418
STOP
PROJECTION BASIS SET
A01C 0.0000023901 -1.5146491375 -0.0000184151 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
A02H 0.0000026784 -2.6547706505 1.6759934745 1.0
S 3
17 33.8650000000 0.25506932
18 5.0947900000 0.46010866
19 1.1587900000 0.67832145
S 1
20 0.3258400000 0.30737135
S 1
21 0.1027410000 0.12933556
S 1
22 0.0360000000 0.05890294
P 1
23 1.5000000000 2.36621477
P 1
24 0.3750000000 0.41829163
A03H -0.0000027944 -2.6552830782 -1.6755707375 1.0
S 3
25 33.8650000000 0.25506932
26 5.0947900000 0.46010866
27 1.1587900000 0.67832145
S 1
28 0.3258400000 0.30737135
S 1
29 0.1027410000 0.12933556
S 1
30 0.0360000000 0.05890294
P 1
31 1.5000000000 2.36621477
P 1
32 0.3750000000 0.41829163
A04CL 2.7736826388 0.3364053088 -0.0000029797 7.0
S 6
33 105818.8000000000 3.10685647
34 15872.0000000000 5.79800210
35 3619.7000000000 9.87006582
36 1030.8000000000 15.30064964
37 339.9100000000 20.60628264
38 124.5380000000 15.44286822
S 3
39 124.5380000000 3.65460687
40 49.5140000000 8.28630785
41 20.8060000000 2.01448257
S 1
42 6.4648000000 2.88952471
S 1
43 2.5254000000 1.42776826
S 1
44 0.5378000000 0.44758517
S 1
45 0.1935000000 0.20793176
P 5
46 589.7800000000 11.43435473
47 139.8500000000 14.76329027
48 44.7950000000 15.84411598
49 16.6120000000 12.53979846
50 6.5995000000 10.95847978
P 2
51 6.5995000000 -23.59109272
52 2.7141000000 7.42917064
P 1
53 0.9528000000 1.34181386
P 1
54 0.3580000000 0.39472431
P 1
55 0.1250000000 0.10594430
L 1
56 0.0483000000 0.07342948 0.03227558
D 1
57 3.0000000000 11.25567778
D 1
58 0.7500000000 0.99487076
D 1
59 0.1875000000 0.08793498
F 1
60 0.7000000000 0.65981934
A05CL -2.7736834557 0.3364047650 -0.0000028844 7.0
S 6
61 105818.8000000000 3.10685647
62 15872.0000000000 5.79800210
63 3619.7000000000 9.87006582
64 1030.8000000000 15.30064964
65 339.9100000000 20.60628264
66 124.5380000000 15.44286822
S 3
67 124.5380000000 3.65460687
68 49.5140000000 8.28630785
69 20.8060000000 2.01448257
S 1
70 6.4648000000 2.88952471
S 1
71 2.5254000000 1.42776826
S 1
72 0.5378000000 0.44758517
S 1
73 0.1935000000 0.20793176
P 5
74 589.7800000000 11.43435473
75 139.8500000000 14.76329027
76 44.7950000000 15.84411598
77 16.6120000000 12.53979846
78 6.5995000000 10.95847978
P 2
79 6.5995000000 -23.59109272
80 2.7141000000 7.42917064
P 1
81 0.9528000000 1.34181386
P 1
82 0.3580000000 0.39472431
P 1
83 0.1250000000 0.10594430
L 1
84 0.0483000000 0.07342948 0.03227558
D 1
85 3.0000000000 11.25567778
D 1
86 0.7500000000 0.99487076
D 1
87 0.1875000000 0.08793498
F 1
88 0.7000000000 0.65981934
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 10 171
1 1-4.24804629E-02-7.18823378E-02 1.09133905E-01 8.73075305E-02-9.11864921E-06
1 2 1.73182342E-01 1.64536768E-01 1.32474778E-01-1.39287748E-05 1.66507747E-01
1 3 1.83366237E-01 1.25740898E-01-1.98989672E-05-1.00638220E-01-1.02188309E-02
1 4-1.21164118E-02-1.03686864E-05-2.18737509E-04-2.08567943E-03-4.02383724E-03
1 5 3.18290959E-03-1.49552327E-07-2.84731409E-07 1.52096265E-02 5.50925932E-04
1 6-1.66900410E-02 2.78752571E-02-4.13390517E-07 3.07969883E-07-1.12517375E-02
1 7-1.67820395E-02-4.74579321E-02 4.15595378E-02 2.19087323E-06-3.23711137E-07
1 8 1.25470372E-02 5.49067144E-03-1.93256157E-07 1.00520824E-02-5.97733934E-07
1 9 6.83918521E-03-1.06674376E-06 1.98049015E-03-1.45155641E-03 9.50599547E-08
1 10-1.09493044E-02-3.12640526E-02 1.78002337E-02 1.71925172E-03 3.06186003E-03
1 11 1.63961254E-03 8.57348228E-04 1.53744316E-03 1.89648355E-03 4.89703444E-03
1 12-1.09512392E-02-3.12692779E-02 1.77974966E-02 1.70571377E-03 3.06176165E-03
1 13 1.63867757E-03-8.58572743E-04 1.53960749E-03 1.89524394E-03-4.89929619E-03
1 14 1.25791754E-02 3.62693794E-02-6.76416141E-02-1.41729267E-01 1.72910307E-01
1 15 6.75414914E-02 1.73570489E-01 1.08282113E-01 6.18257191E-06 2.93301937E-02
1 16 1.83379575E-02 1.03697264E-06-1.76359435E-01-1.09563318E-01-5.59043548E-06
1 17-2.36352774E-01-1.47714825E-01-1.11537164E-05-8.54358601E-02-5.51594650E-02
1 18-3.27526313E-06 5.28740839E-02-1.77503328E-02-1.27464911E-02 1.12491155E-06
1 19 1.18442661E-02 4.80467689E-03-1.19701844E-04 8.97819707E-03 4.25960937E-07
1 20 3.16364231E-07 3.84284989E-02 4.62595108E-03-1.81947235E-02 4.18261050E-02
1 21 2.43458383E-06 1.67604800E-06-2.22720938E-02-2.81852202E-02-3.66583568E-02
1 22 1.36218036E-02 1.08725246E-06 1.40386207E-06-2.92436518E-02-1.12927740E-02
1 23 3.49208269E-07-1.79049878E-02-8.41151765E-07-1.45708130E-02-3.16122337E-07
1 24-5.30946571E-03-2.97934556E-03-8.05951752E-07-9.30650002E-04-2.70905937E-03
1 25 5.42350856E-03 1.18491475E-02-1.42419810E-02 2.69841375E-03 1.75393641E-02
1 26 1.63135138E-03-1.10479869E-06 2.88085011E-03 3.12005273E-04-1.86368691E-07
1 27-1.83662527E-02-1.55927214E-03 9.98937811E-07-3.89418564E-02-9.39641777E-03
1 28 3.53132019E-06-1.68370770E-02-3.97340550E-02 5.46659767E-06 3.39906392E-02
1 29 5.49889443E-03-3.49190859E-03 1.81220727E-06 1.80867746E-03-2.00231609E-03
1 30-2.86262231E-04 1.05711327E-03-2.39851123E-07 1.54311885E-07 1.14886001E-02
1 31-8.22558145E-03 5.97024104E-04 5.75728327E-03-1.23488889E-06 7.21668022E-07
1 32 1.20277807E-02 6.08895304E-03 1.00768559E-02-3.44299593E-03 2.44037028E-07
1 33-1.22136070E-07 3.98892468E-03 3.08777279E-03-2.32921418E-07 3.99129702E-04
1 34-3.95353402E-07-3.04912064E-03-1.50650935E-07-4.63595537E-04 1.17663484E-04
1 35 1.91633964E-07
2 1 4.34816278E-03 8.22587694E-03 1.83113850E-02-8.69802192E-03-2.17364084E-04
2 2-1.98809241E-02 3.01541490E-02-1.47832594E-02 6.03105508E-04-2.10067989E-02
2 3 4.54586923E-02 7.54713488E-04-1.43010523E-03-1.17893349E-02 1.30077027E-02
2 4-2.87076963E-03-1.48412056E-02-1.86268315E-04 8.71214766E-04 6.39433016E-04
2 5-2.29040495E-04-8.36669563E-04 9.49249256E-04-4.42423329E-03 6.58047713E-03
2 6 1.49745079E-03-3.85220743E-03-1.07916537E-02 9.76001947E-03 6.58943383E-03
2 7 2.02879555E-02 8.97802522E-03 7.22266717E-03-1.13881796E-02 6.87583900E-03
2 8 2.15649862E-03 6.67690254E-04-1.55461592E-03-1.79527992E-04 2.56228674E-03
2 9-1.84465036E-03 5.35688090E-04 4.99440888E-04-9.67050148E-05-2.22415494E-03
2 10-5.16108206E-03-7.32496224E-03-1.56245431E-02 1.24919778E-02 1.55049683E-04
2 11 1.84432533E-04-4.42046260E-05 8.20895677E-04-5.61298847E-05-2.20660657E-03
2 12 1.08882747E-02 3.70677582E-02 2.85057069E-02-1.35606699E-02 1.35398004E-03
2 13-8.46573985E-04-9.90759762E-05 5.33103130E-04 7.12995843E-04 2.01968514E-03
2 14-5.31729317E-04-1.54227749E-03 2.93285025E-03 6.56531171E-03-1.15302817E-02
2 15-2.87141929E-02-3.79203316E-03-1.74190427E-03 1.48414348E-03-6.87333587E-04
2 16-3.16457642E-04 2.52352969E-04 2.75968100E-03 1.29402847E-03-1.50445171E-03
2 17 1.43318544E-02 5.63197998E-03-2.88525531E-03 2.27347349E-02 1.15059555E-02
2 18-1.81725949E-04-2.05065474E-02 4.56544583E-03 2.52359569E-03 2.99606031E-03
2 19-4.57225265E-04 1.56554707E-06-3.66631456E-04-1.63100079E-04-5.45706308E-05
2 20 3.88082113E-04-1.15947074E-03 9.91717851E-04-1.00117642E-03-4.40736247E-04
2 21-4.31308713E-04 1.94465667E-03-9.58456424E-03-2.35977522E-03-4.39883906E-03
2 22-3.15316049E-03 3.53318500E-04 1.18831678E-03-1.53729836E-03-1.13984261E-03
2 23 6.83639123E-05 2.29680023E-04 3.48117445E-04-1.41583763E-03-3.00823341E-04
2 24-6.60004439E-04-2.15501011E-04-5.31198147E-04 1.96530562E-02 5.68732549E-02
2 25-1.08650078E-01-2.33158468E-01 3.17610130E-01 3.41869955E-01-6.32984004E-03
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7 21 4.86886482E-03 2.79278345E-03-1.62175876E-02-1.39210482E-02-4.48144094E-03
7 22-8.45036577E-03 3.77794410E-03 2.40314321E-03 2.69237705E-03 3.02117520E-03
7 23 4.11672163E-03 2.63719918E-03-3.16633130E-03 5.45516999E-03-1.22356148E-04
7 24 1.28822064E-03-1.75821410E-04-3.48093263E-03-5.31723284E-04-1.54226136E-03
7 25 2.93286265E-03 6.56526572E-03-1.15294363E-02-2.87113272E-02 3.79178204E-03
7 26-1.74301241E-03-1.48374153E-03 6.87282264E-04-3.16624888E-04-2.52288241E-04
7 27-2.75955283E-03 1.29547548E-03 1.50408126E-03-1.43302157E-02 5.63349690E-03
7 28 2.88396842E-03-2.27273360E-02 1.15049697E-02 1.80088914E-04-2.05095550E-02
7 29-4.56702683E-03 2.52457364E-03-2.99627052E-03-4.57313976E-04 1.69932839E-06
7 30-3.66514131E-04 1.62881569E-04-5.44469099E-05-3.88181905E-04-1.16000055E-03
7 31 9.92351416E-04-1.00052446E-03 4.39920377E-04-4.30796818E-04-1.94507428E-03
7 32-9.58149685E-03-2.35715317E-03-4.39672900E-03 3.15049348E-03 3.53866593E-04
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7 34-3.47978677E-04 1.41586364E-03 3.00870864E-04 6.60060588E-04-2.15366089E-04
7 35-5.31289550E-04
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8 3-6.65486120E-04-5.92689673E-02 7.31133578E-06 1.83626401E-02-2.88742773E-03
8 4-6.44077408E-03 9.93772902E-06 2.05900455E-03-1.69719225E-04 4.33602550E-04
8 5-6.52064881E-04 7.94465690E-08 6.60587683E-08 1.58933388E-02-9.47689539E-03
8 6 2.02422558E-04-7.30834665E-03 9.71115907E-07 3.57260699E-07 1.64220140E-02
8 7-1.99362302E-02 1.78528030E-02-4.22273488E-03 7.63551434E-07-3.17535893E-07
8 8 3.44889344E-03-2.85118274E-03-1.88956043E-07 6.75936818E-04 2.56544999E-07
8 9-3.45440231E-03 4.49128100E-07-5.97403357E-04 8.67376061E-04 2.42165723E-07
8 10-2.94550824E-03-1.30384913E-02-2.77921154E-02-7.61671001E-03 3.85492531E-04
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8 19 4.80802811E-03 8.63243463E-03 8.42716732E-03-1.87495993E-03-8.86624283E-08
8 20-1.08827304E-07-1.15424891E-02 9.66437421E-03 5.23764425E-03-5.52427647E-03
8 21-6.26345807E-07-6.00629141E-07-1.47902046E-02-2.29540503E-03-5.38235140E-03
8 22-9.18333436E-03 1.41286651E-07-6.60307136E-07 1.05977600E-02 3.51536223E-04
8 23-3.52212677E-07 4.13257442E-03 4.40516614E-07-2.94969799E-03-8.25621866E-08
8 24 7.98512013E-04 2.52236089E-03 2.98602926E-07 1.38034859E-03 4.00619894E-03
8 25-7.67613806E-03-1.72276556E-02 2.65916480E-02 5.01293025E-02-1.68158280E-02
8 26 2.24407000E-03 4.29312507E-07-2.87802666E-03 4.43105286E-04 7.60827542E-08
8 27 1.49445802E-02-6.94322950E-04-3.89533905E-07 4.96661200E-02-1.02367815E-02
8 28-9.37839855E-07 5.51201596E-02 5.97472418E-03-1.76027324E-06-2.99642013E-03
8 29 3.85098606E-04 3.17853645E-04-1.32901591E-06-4.40499865E-04 1.34884582E-03
8 30 1.03117105E-03-6.30128034E-04 3.63247903E-09 3.16296262E-08-4.76919742E-03
8 31 3.82341857E-03 2.09662421E-03-3.13508997E-03 1.36019038E-07 1.20971268E-07
8 32 1.19584816E-02 1.18400733E-03 3.10999520E-03-3.01141278E-03-7.09730061E-07
8 33 4.62081649E-07-4.88714044E-03 1.76400802E-03 8.79780540E-08 3.51965285E-04
8 34 4.73751476E-08-1.11049372E-03-5.13201777E-09-1.03478038E-03 8.98815762E-04
8 35 6.15198269E-08
9 1 6.17900207E-03 1.19609464E-02 3.73492027E-03-1.67590543E-02 1.23557606E-06
9 2-3.09926512E-02 7.94183302E-03-2.59422710E-02 1.06531467E-06-5.54623387E-02
9 3 6.65400397E-04-5.92690483E-02 7.28917034E-06 1.83626733E-02 2.88725194E-03
9 4-6.44080929E-03 9.92071973E-06 2.05899566E-03-1.69711092E-04 4.33602116E-04
9 5 6.52065488E-04-8.02832629E-08 6.57245493E-08 1.58932685E-02-9.47683345E-03
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9 7-1.99362410E-02 1.78528290E-02 4.22269767E-03-6.71195668E-07-2.81784964E-07
9 8-3.44886757E-03-2.85116590E-03-1.86448268E-07 6.75925623E-04 2.58192336E-07
9 9 3.45440118E-03 4.49572227E-07 5.97405854E-04 8.67377069E-04-2.43713892E-07
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9 15 5.01294572E-02 1.68157679E-02 2.24403605E-03 4.32799018E-07 2.87801668E-03
9 16 4.43099678E-04 7.68567460E-08-1.49445053E-02-6.94284253E-04-3.88996781E-07
9 17-4.96661055E-02-1.02367445E-02-9.61555076E-07-5.51201470E-02 5.97476933E-03
9 18-1.80610006E-06-2.99628301E-03-3.85086201E-04 3.17847063E-04-1.30322443E-06
9 19-4.40504139E-04 1.34884744E-03 1.03116787E-03 6.30132453E-04-3.68072842E-09
9 20 3.17425302E-08-4.76921086E-03 3.82342614E-03 2.09661476E-03 3.13510332E-03
9 21-1.37461942E-07 1.21711301E-07 1.19584902E-02 1.18401720E-03 3.10999151E-03
9 22 3.01144785E-03 7.29212742E-07 4.75409750E-07 4.88716519E-03 1.76401398E-03
9 23 9.44900987E-08 3.51970596E-04 4.94675548E-08 1.11050353E-03-2.94431882E-09
9 24 1.03478927E-03 8.98818970E-04-6.24111233E-08 1.90746993E-02 5.51925326E-02
9 25-1.05330133E-01-2.25993136E-01 3.07513066E-01 3.34529224E-01 1.82273638E-01
9 26 1.67924259E-01-1.88254661E-05 3.06280775E-02 2.83069496E-02-3.17295073E-06
9 27-1.81129904E-01-1.61268571E-01 1.82708849E-05-3.23876902E-01-3.27802516E-01
9 28 3.56764901E-05-1.80727056E-01-1.79824655E-01 1.92038474E-05 3.21938038E-02
9 29-3.37979938E-03-1.54445525E-02-2.99781098E-07 4.80803914E-03 8.63243253E-03
9 30 8.42716820E-03 1.87495223E-03 9.01279216E-08-1.08546996E-07-1.15424377E-02
9 31 9.66433679E-03 5.23764302E-03 5.52425215E-03 6.35531324E-07-6.00901417E-07
9 32-1.47902184E-02-2.29540407E-03-5.38234139E-03 9.18330919E-03-1.18582297E-07
9 33-6.64506954E-07-1.05977301E-02 3.51551792E-04-3.61173825E-07 4.13254712E-03
9 34 4.39193616E-07 2.94970352E-03-8.27624161E-08-7.98504730E-04 2.52235486E-03
9 35-3.03087605E-07
10 1 4.34824529E-03 8.22598598E-03 1.83130820E-02-8.69971708E-03 2.19140123E-04
10 2-1.98816493E-02 3.01560310E-02-1.47865017E-02-5.99479896E-04-2.10126050E-02
10 3 4.54537913E-02 7.45984350E-04 1.43310713E-03-1.17852007E-02 1.30081728E-02
10 4-2.86374750E-03 1.48416950E-02-1.86196206E-04 8.70916918E-04 6.39727279E-04
10 5-2.28895019E-04 8.36675320E-04-9.49126548E-04-4.42370224E-03 6.57752513E-03
10 6 1.50008676E-03-3.85059616E-03 1.07923646E-02-9.76063459E-03 6.58626956E-03
10 7 2.02831931E-02 8.97489228E-03 7.22444672E-03 1.13903492E-02-6.87539376E-03
10 8 2.15634937E-03 6.67475174E-04 1.55462148E-03-1.79700610E-04-2.56224259E-03
10 9-1.84424269E-03-5.35579304E-04 4.99646302E-04-9.69477685E-05 2.22446273E-03
10 10 1.08878931E-02 3.70678740E-02 2.85173651E-02-1.35597535E-02 1.35407772E-03
10 11-8.46716924E-04 9.93855560E-05 5.34171347E-04 7.10492084E-04-2.01953889E-03
10 12-5.15947570E-03-7.32004498E-03-1.56185433E-02 1.24940134E-02 1.55099056E-04
10 13 1.84130419E-04 4.43269210E-05 8.23318551E-04-5.52113735E-05 2.20682588E-03
10 14-5.31721957E-04-1.54225756E-03 2.93285670E-03 6.56525062E-03-1.15294205E-02
10 15-2.87113851E-02-3.79175168E-03-1.74302311E-03-1.48375143E-03-6.87277216E-04
10 16-3.16626653E-04-2.52289776E-04 2.75952224E-03 1.29548645E-03 1.50409405E-03
10 17 1.43301578E-02 5.63352100E-03 2.88397974E-03 2.27272644E-02 1.15050298E-02
10 18 1.80110288E-04-2.05098661E-02 4.56709105E-03 2.52462524E-03-2.99625485E-03
10 19-4.57316017E-04 1.70460664E-06-3.66511234E-04-1.62882546E-04 5.44480918E-05
10 20-3.88182601E-04-1.16001261E-03 9.92372179E-04-1.00051709E-03-4.39920894E-04
10 21 4.30802778E-04-1.94507609E-03-9.58148749E-03-2.35714709E-03-4.39673019E-03
10 22-3.15049248E-03-3.53863346E-04-1.18860092E-03-1.53657896E-03-1.13928540E-03
10 23-6.83053008E-05 2.29632132E-04-3.47979745E-04-1.41586561E-03 3.00873203E-04
10 24-6.60060909E-04-2.15366694E-04 5.31289212E-04 1.96529653E-02 5.68729908E-02
10 25-1.08649557E-01-2.33157375E-01 3.17608598E-01 3.41870037E-01-6.30302842E-03
10 26-1.34220853E-01 2.06648157E-01-1.09249108E-03-2.25786178E-02 3.48129563E-02
10 27 3.23143769E-03 1.32640176E-01-2.00854274E-01 2.93061345E-02 2.41785453E-01
10 28-3.91886697E-01 1.16019299E-02 1.36941476E-01-2.21797923E-01 5.18872347E-02
10 29 1.53057563E-02-1.09479738E-03-1.48998087E-02 6.25758016E-03 7.04984947E-03
10 30 9.00413105E-03 2.44077914E-03-5.86051651E-04 3.11456955E-04-2.24756639E-03
10 31-2.26850208E-03 6.68008084E-03 1.00048339E-02-4.86886042E-03 2.79277632E-03
10 32-1.62175444E-02-1.39209971E-02-4.48141966E-03 8.45034021E-03-3.77797691E-03
10 33 2.40315109E-03-2.69239021E-03 3.02115544E-03 4.11672807E-03 2.63719798E-03
10 34-3.16633333E-03-5.45516088E-03-1.22345700E-04-1.28822746E-03-1.75820547E-04
10 35 3.48092827E-03
FOCK MATRIX ELEMENTS
-0.8131235888 -0.0138543608 -0.6349966010 -0.1356989751 >
-0.0047668420 -0.6349969478 -0.0968901208 -0.0180742432 >
-0.0180744142 -0.7454732351 -0.0776439779 -0.1356989076 >
-0.0138545210 -0.0968899125 -0.8131221446 0.0968788161 >
-0.0436094782 -0.0436095268 0.1035671061 0.0968790671 >
-0.7455073518 -0.1356968453 0.0009575277 -0.1549488274 >
0.0436139358 -0.0138535201 0.0180639312 -0.6349950298 >
-0.1352250771 0.0044095040 -0.1511956087 -0.0177489634 >
0.0399412120 0.0177461602 -0.1511952584 -0.6316668013 >
0.0399410582 -0.1511956819 0.0044095508 -0.0177488437 >
-0.1352250273 0.0177461724 0.0044073310 -0.0202207969 >
-0.6316665203 -0.0138534487 -0.1549488326 0.0009575450 >
0.0436137900 -0.1356968274 0.0180638839 -0.0047632533 >
0.0044072907 -0.1511953116 -0.6349946771
LMO CENTROIDS
CT1 1.4532353806 -0.4922354978 -0.0000506119
CT2 -2.7082841655 0.7755057141 0.7261496132
CT3 2.7082826985 0.7755053223 0.7261498255
CT4 0.0000025962 -2.2582843094 1.1160045950
CT5 -1.4532346580 -0.4922348420 -0.0000497007
CT6 -0.0000002737 -2.2585917198 -1.1157792770
CT7 2.7083775027 0.7754501904 -0.7262051860
CT8 3.3468143699 -0.2869101294 0.0000613773
CT9 -3.3468149893 -0.2869112105 0.0000616690
CT10 -2.7083784830 0.7754491629 -0.7262053557
STOP
CANONVEC 21 171
1 1-4.18063043E-07 3.26333317E-06 4.59346182E-06 1.47310295E-06 2.28493645E-10
1 2 3.57073518E-07-3.25289311E-05-8.01808797E-06-6.50983789E-10 1.03227079E-04
1 3 3.61795395E-04 1.07650068E-04 8.72288119E-10-1.10510833E-04-5.86759956E-05
1 4-1.94429102E-05-2.85737628E-10 1.13907887E-06 2.19108194E-06 2.87243627E-06
1 5-2.02721224E-06-1.75350806E-10 7.44148216E-11 9.93234892E-06 5.98334549E-06
1 6 3.69133501E-06 4.24047615E-06 7.84341760E-10-5.62324938E-10 7.25598007E-05
1 7 3.99564484E-05 1.36464836E-05 9.94315200E-05 6.43261492E-09-1.17785468E-09
1 8 1.33160618E-05 4.01189783E-06-4.73934023E-10 4.01468941E-06 2.02268303E-10
1 9 7.91504928E-06 5.95620974E-10 2.41650968E-06 2.96061901E-06 4.01480786E-11
1 10-7.20382457E-07 1.89016243E-05 4.58965203E-06-5.89550202E-07 2.74072321E-06
1 11 6.87697489E-07 1.09545584E-07-1.11219678E-05 1.99949187E-06-7.25958283E-06
1 12-7.21047267E-07 1.89073809E-05 4.58950736E-06-5.88795731E-07 2.73988883E-06
1 13 6.87467989E-07-1.09557480E-07-1.11168410E-05 2.00268109E-06 7.25842755E-06
1 14 3.88331402E-01 6.23195798E-01 1.20962797E-02-1.98656454E-03 1.72733196E-03
1 15 1.93988065E-04-7.71048468E-05-5.38628256E-05-3.82742240E-09-4.49762199E-05
1 16-3.15581382E-05-2.24385572E-09 2.66605104E-05 1.75213107E-05 2.28080132E-09
1 17 2.00900625E-04 1.46259245E-04 5.49965588E-09 1.95003610E-04 1.28461682E-04
1 18-1.16269918E-09 2.08637988E-04-6.66802883E-05-4.25449388E-05-2.12255966E-11
1 19-9.45910993E-05-9.54957671E-05-9.63448339E-05 1.28960226E-06 4.06834581E-11
1 20 5.12182144E-11-6.29875122E-04-6.34513429E-04-6.37578036E-04 5.36211920E-06
1 21 5.02165525E-10 2.64277330E-10-2.35582762E-04-1.91064452E-04-1.54605732E-04
1 22-6.42019037E-05-2.81046622E-10 6.01284891E-10-1.03666119E-04-7.78486065E-05
1 23-4.04681829E-09-2.82357173E-05-1.64030387E-09-4.49415648E-05-1.92581108E-09
1 24-5.04314597E-05-3.57489126E-05 5.27665886E-11-1.29133555E-01-2.07234118E-01
1 25-4.02121539E-03 6.59974139E-04-5.79315574E-04-4.02702890E-05-2.54780796E-05
1 26 1.90301582E-05 1.28109368E-09-1.47168779E-05 1.15914075E-05 7.59736137E-10
1 27 6.16553155E-06-8.65986891E-07-9.59007072E-10 7.85882919E-05-7.96232107E-05
1 28-9.67735279E-10 8.03184633E-05-4.85020787E-05 1.27139708E-09-7.17406138E-05
1 29-2.56945254E-05 1.47937235E-05 1.48545285E-10 3.24424542E-05 3.26527687E-05
1 30 3.32467357E-05 7.41274106E-07-1.02327895E-11 0.00000000E+00 2.11526062E-04
1 31 2.13505440E-04 2.13291778E-04 4.31539899E-07 2.60835417E-10-1.72777915E-10
1 32 8.78975135E-05 6.84061716E-05 5.41118865E-05-2.98120897E-05 3.71405512E-10
1 33-4.28194355E-10-3.64811861E-05 3.64828829E-05 1.16002829E-09 1.38377356E-05
1 34 5.46242534E-10-1.54547194E-05 5.95927920E-10-1.80830325E-05 1.58099524E-05
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71 17-2.06144289E-02 1.44667118E-02-4.38653270E-07 1.98573509E-01 1.21219972E-01
71 18 5.13167332E-07 3.06613965E-01-9.74059777E-02-6.09488801E-02-5.15845174E-07
71 19-1.82808873E+00-1.82967438E+00-1.83050556E+00 1.47796860E-03 2.81280456E-08
71 20 2.25416052E-08-1.04806693E+00-1.04401855E+00-1.04186473E+00-3.90557319E-03
71 21-4.75875732E-08-4.57959859E-08-2.52212774E-01-2.10999414E-01-1.82768010E-01
71 22-4.94107754E-02-2.89054624E-07 1.18238730E-08 2.70779321E-02-1.26466985E-04
71 23 1.34464661E-07 8.83723620E-03 2.84512541E-07 1.19880992E-02 7.26793933E-08
71 24 5.00414408E-03-1.12692596E-03 1.64520646E-07 1.14925740E+00-1.62754310E+00
71 25 4.32692375E+00-5.06724591E+00-3.10609578E+00-3.87421817E-01 7.66570467E-03
71 26-2.45615731E-03-8.96172610E-08 7.60613308E-03-2.39720889E-03-9.15550755E-08
71 27-8.71121122E-03 7.59320750E-03 7.63156274E-08-2.06144038E-02-1.44669790E-02
71 28 4.41369645E-07 1.98569707E-01-1.21217002E-01-5.27015681E-07-3.06609418E-01
71 29-9.74046092E-02 6.09478004E-02 5.02312210E-07 1.82805959E+00 1.82964522E+00
71 30 1.83047636E+00 1.47792015E-03 2.91590090E-08-2.35293705E-08 1.04805001E+00
71 31 1.04400171E+00 1.04184798E+00-3.90542893E-03-5.12195425E-08 4.95880047E-08
71 32 2.52208450E-01 2.10995476E-01 1.82764732E-01-4.94097730E-02-2.96018370E-07
71 33-5.13372473E-09 2.70776208E-02 1.26717602E-04-1.38662943E-07-8.83685430E-03
71 34-2.90859651E-07 1.19878523E-02-7.46215664E-08 5.00413616E-03 1.12697363E-03
71 35 1.67263967E-07
CANONFOK
-104.8525120288 -104.8525116569 -11.3611520744 -10.5741265039 >
-10.5741183073 -8.0419292610 -8.0419274178 -8.0399009106 >
-8.0399005871 -8.0398042266 -8.0398031057 -1.1954502038 >
-1.0975379717 -0.8991122769 -0.6809148657 -0.6191254109 >
-0.5872701415 -0.4743244001 -0.4717759671 -0.4482537720 >
-0.4467778879 0.0395299564 0.0643548188 0.0834617705 >
0.0866890774 0.1297086858 0.1346270230 0.1359566589 >
0.1465561597 0.1501827076 0.1611071054 0.1744105871 >
0.2004769261 0.2005058439 0.2260012954 0.2344856877 >
0.2364908249 0.2636620800 0.3412854500 0.3887990605 >
0.4046144583 0.4139542995 0.4205990491 0.4339127390 >
0.4679442674 0.4837947190 0.4955358731 0.5093561960 >
0.5140034735 0.5632092350 0.5653620115 0.5786969556 >
0.5821624304 0.6033848772 0.6239259245 0.6512874947 >
0.6942046871 0.7255629529 0.7287909112 0.7539499674 >
0.7926827643 0.8058009840 0.8832059980 0.9316061100 >
0.9551645961 0.9776194805 1.0204084487 1.0494141551 >
1.2021656116 1.2873462429 1.3564688760 1.3688977280 >
1.3702919955 1.3913171238 1.3980848415 1.4163946198 >
1.4222678289 1.4229779936 1.4343527538 1.4467620285 >
1.4697986339 1.4969236269 1.5173501565 1.5315865662 >
1.6089351304 1.7335557294 1.7830546932 1.7996117514 >
1.8100573187 1.8525973338 1.9265826104 1.9284696732 >
1.9522619141 2.0562446642 2.0572488014 2.1100983901 >
2.1458509379 2.2268633267 2.3746877285 2.3878024205 >
2.3992606859 2.4052266570 2.4201804209 2.4308720946 >
2.4840980455 2.5483259470 2.6058200138 2.6582189680 >
2.8120478713 2.8138093972 2.8829618278 2.9397300863 >
3.0001805206 3.0184328485 3.3276483201 3.3417741847 >
3.5368144704 3.5912080034 3.6223009552 3.6892075419 >
3.7043407480 3.7228530097 3.7394004538 4.0331878459 >
4.2538307722 4.3308957021 4.3455557879 4.3512669996 >
4.3777874608 4.5397150363 4.5936142785 4.5963741295 >
4.7423560327 4.7763300261 4.7799365415 4.9803845862 >
5.0173692646 5.6462694164 5.6631845400 5.6654287823 >
5.6730299197 5.7045415922 5.7278856677 5.7538944048 >
5.8225249163 6.0830734528 6.1140631926 6.2347226142 >
6.5776668455 7.5595358388 7.5745718937 8.0850064071 >
8.1565379133 8.2260114745 9.5205459166 9.8898130409 >
10.1679420157 10.1866896549 11.9142921326 11.9614489677 >
23.4729949284 23.4777769303 23.4874135644 23.5672494179 >
24.3583277360 24.7196004738 29.1791010053 29.2209560363 >
30.1380081486 252.9480383403 252.9895345599
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C 1.000000000 4.190608212
A02H 1.000000000 1.769416078
A03H 1.000000000 1.769085993
A04CL 1.000000000 1.774146972
A05CL 1.000000000 1.779167917
BO21 1.000000000 1.644310642
BO31 1.000000000 1.662155772
BO41 1.000000000 10.000000000
BO51 1.000000000 10.000000000
STOP
SCREEN (FROM VDWSCL= 0.700)
A01C 1.000000000 0.848106413
A02H 1.000000000 0.866025137
A03H 1.000000000 0.866188732
A04CL 1.000000000 0.717827779
A05CL 1.000000000 0.720074647
BO21 1.000000000 10.000000000
BO31 1.000000000 10.000000000
BO41 1.000000000 10.000000000
BO51 1.000000000 10.000000000
STOP
$END
|