/usr/share/psi/efpfrag/formamide.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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Formamide, S22 Dimer Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01C -0.1607515011 -0.7643042119 0.0000000000 12.0000000 6.0
A02O -2.1350346506 0.3891518495 0.0000000000 15.9949100 8.0
A03N 2.1514042131 0.3138125816 0.0000000000 14.0030700 7.0
A04H -0.0817852702 -2.8226927314 0.0000000000 1.0078250 1.0
A05H 2.3160895031 2.1981466005 0.0000000000 1.0078250 1.0
A06H 3.6719208576 -0.8113557495 0.0000000000 1.0078250 1.0
BO21 -1.1478930759 -0.1875761812 0.0000000000 0.0000000 0.0
BO31 0.9953263560 -0.2252458152 0.0000000000 0.0000000 0.0
BO41 -0.1212683857 -1.7934984717 0.0000000000 0.0000000 0.0
BO53 2.2337468581 1.2559795911 0.0000000000 0.0000000 0.0
BO63 2.9116625354 -0.2487715839 0.0000000000 0.0000000 0.0
STOP
MONOPOLES
A01C -4.5800315008 6.00000
A02O -8.4288409654 8.00000
A03N -7.4261716686 7.00000
A04H -0.8396695444 1.00000
A05H -0.5861399831 1.00000
A06H -0.6108278294 1.00000
BO21 -0.5941501558 0.00000
BO31 -0.1540727637 0.00000
BO41 -0.3404966952 0.00000
BO53 -0.2328111242 0.00000
BO63 -0.2067877695 0.00000
STOP
DIPOLES
A01C -0.1508510795 0.5952105115 0.0000000000
A02O 0.3260892116 -0.4126412681 0.0000000000
A03N 0.0551852720 0.0919702866 0.0000000000
A04H -0.0458620840 -0.0743263195 0.0000000000
A05H 0.0077583297 0.0591209601 0.0000000000
A06H 0.0508394031 -0.0303233778 0.0000000000
BO21 -0.0626447491 0.2821632295 0.0000000000
BO31 0.1188385445 -0.3156133520 0.0000000000
BO41 -0.0473883806 0.1219554364 0.0000000000
BO53 -0.0336332891 -0.1301362857 0.0000000000
BO63 -0.1427791913 0.0537678321 0.0000000000
STOP
QUADRUPOLES
A01C -2.5156288747 -2.8137735365 -2.4143010008 0.1537133823 >
0.0000000000 0.0000000000
A02O -4.2768696341 -4.6348812942 -4.5268323999 -0.4819055099 >
0.0000000000 0.0000000000
A03N -4.5904514028 -4.8350428602 -5.8881052757 0.0737505318 >
0.0000000000 0.0000000000
A04H -0.6173361658 -0.6333192879 -0.6192798341 -0.0203136574 >
0.0000000000 0.0000000000
A05H -0.2749298480 -0.2661529112 -0.2746199987 -0.0001366758 >
0.0000000000 0.0000000000
A06H -0.2977422747 -0.2952757306 -0.3000239121 -0.0045465295 >
0.0000000000 0.0000000000
BO21 0.1718678563 0.2461237245 -0.3759193137 -0.1528169599 >
0.0000000000 0.0000000000
BO31 0.6737673659 1.0600049876 0.5550409602 0.0190499571 >
0.0000000000 0.0000000000
BO41 -0.1865852333 -0.2401663292 -0.2419118703 -0.0078575028 >
0.0000000000 0.0000000000
BO53 -0.1178544684 -0.0933221427 -0.1145943184 0.0079326713 >
0.0000000000 0.0000000000
BO63 -0.0473593753 -0.0611387312 -0.0726560735 -0.0110963932 >
0.0000000000 0.0000000000
STOP
OCTUPOLES
A01C -1.3875693986 1.9952499268 0.0000000000 0.5358747960 >
0.0000000000 -0.4677627228 0.0000000000 -0.4476076652 >
0.5792738672 0.0000000000
A02O 0.5464078526 -1.3077281542 0.0000000000 -0.4670323509 >
0.0000000000 0.2224542381 0.0000000000 0.1608568590 >
-0.4094833684 0.0000000000
A03N 0.3877603248 0.5289246968 0.0000000000 0.2819062033 >
0.0000000000 0.0750046840 0.0000000000 0.1477438962 >
0.2273630426 0.0000000000
A04H -0.2438230978 -0.2014171454 0.0000000000 -0.0671363752 >
0.0000000000 -0.0900820093 0.0000000000 -0.0809907023 >
-0.0676262631 0.0000000000
A05H 0.0130406433 0.0680367898 0.0000000000 0.0293354598 >
0.0000000000 0.0028614301 0.0000000000 0.0042841200 >
0.0293852844 0.0000000000
A06H 0.0681580527 -0.0384258450 0.0000000000 -0.0068608519 >
0.0000000000 0.0195813255 0.0000000000 0.0255544266 >
-0.0144868899 0.0000000000
BO21 -0.0785675933 1.0350156690 0.0000000000 0.5118303537 >
0.0000000000 -0.0982129216 0.0000000000 0.0416580261 >
0.4501757150 0.0000000000
BO31 0.8302179156 -1.6891622291 0.0000000000 -0.6219477419 >
0.0000000000 0.1898269000 0.0000000000 0.3188826765 >
-0.4802527297 0.0000000000
BO41 -0.1531776698 0.2402769858 0.0000000000 0.0548274854 >
0.0000000000 -0.0447114152 0.0000000000 -0.0527207856 >
0.0798171880 0.0000000000
BO53 -0.0834739536 -0.4342728112 0.0000000000 -0.1474127935 >
0.0000000000 -0.0308248078 0.0000000000 -0.0310505606 >
-0.1422752964 0.0000000000
BO63 -0.4741820212 0.1628704449 0.0000000000 0.0569853038 >
0.0000000000 -0.1593362713 0.0000000000 -0.1567300684 >
0.0551098056 0.0000000000
STOP
POLARIZABLE POINTS
CT1 -1.4688157198 -0.0071770279 -0.4681157554
4.2534490899 1.6697557913 2.3409870307 -1.6886455819 >
-0.8424035569 0.3254881279 -1.0616299658 -0.5543002798 >
0.2954975944
CT2 1.5477258412 0.0199249402 0.4932269656
4.8452919101 2.2207852892 3.5681172257 1.4306848324 >
-1.2340161207 -0.3440841498 0.9329395273 -0.3957783307 >
-0.0980886700
CT3 2.2707942202 1.4170695430 0.0000000276
1.7326398067 3.6996673254 0.9504050688 0.8938456570 >
0.0000000716 0.0000000724 0.4316477372 0.0000000123 >
0.0000000788
CT4 3.0657592950 -0.3396988134 0.0000000250
3.4114108212 2.0644713267 0.9483589087 -1.2296326965 >
0.0000000992 -0.0000000171 -0.7710118620 0.0000000619 >
-0.0000000399
CT5 -0.0770555189 -2.1784496603 0.0000000010
2.4537614267 5.3890727749 2.1158368293 0.1882327687 >
-0.0000000073 -0.0000000050 0.0697836378 -0.0000000162 >
-0.0000000074
CT6 -2.5966594570 0.0417419723 0.0000000004
3.3393263720 1.4160752918 1.0460490818 0.6476754576 >
-0.0000000032 -0.0000000004 0.0962522141 -0.0000000059 >
0.0000000194
CT7 -1.4688157147 -0.0071770367 0.4681157487
4.2534489614 1.6697557719 2.3409869272 -1.6886455343 >
0.8424035668 -0.3254881466 -1.0616299438 0.5543001600 >
-0.2954975438
CT8 -2.0289002423 0.9661525483 0.0000000053
1.5702369388 3.4313443495 1.0044808293 -0.9281120388 >
-0.0000000173 0.0000000205 -0.5107234380 -0.0000000261 >
0.0000000047
CT9 1.5477260474 0.0199250317 -0.4932270183
4.8452931264 2.2207854596 3.5681188118 1.4306852304 >
1.2340159678 0.3440840979 0.9329396954 0.3957782363 >
0.0980886489
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 0.002792I A.U.
4.2533886442 1.6705856827 2.3408583115 -1.6886678540 >
-0.8426504887 0.3259354903 -1.0631570895 -0.5535684519 >
0.2956603965
CT 2 1.5477258412 0.0199249402 0.4932269656
4.8451914746 2.2204115814 3.5689732594 1.4307741277 >
-1.2341780347 -0.3436382916 0.9321960231 -0.3967758223 >
-0.0982729538
CT 3 2.2707942202 1.4170695430 0.0000000276
1.7325249126 3.6994419897 0.9500195348 0.8937268207 >
0.0000000716 0.0000000724 0.4316320338 0.0000000127 >
0.0000000570
CT 4 3.0657592950 -0.3396988134 0.0000000250
3.4111316943 2.0649581980 0.9481634852 -1.2299109649 >
0.0000000992 -0.0000000171 -0.7706634721 0.0000000493 >
-0.0000000321
CT 5 -0.0770555189 -2.1784496603 0.0000000010
2.4543667434 5.3891459393 2.1154863662 0.1883057902 >
-0.0000000073 -0.0000000050 0.0699553899 -0.0000000009 >
-0.0000000025
CT 6 -2.5966594570 0.0417419723 0.0000000004
3.3391431488 1.4156262973 1.0450825252 0.6480762213 >
-0.0000000032 -0.0000000004 0.0970840489 -0.0000000014 >
-0.0000000004
CT 7 -1.4688157147 -0.0071770367 0.4681157487
4.2533885157 1.6705856633 2.3408582373 -1.6886678064 >
0.8426504987 -0.3259355090 -1.0631570673 0.5535684551 >
-0.2956604109
CT 8 -2.0289002423 0.9661525483 0.0000000053
1.5705146932 3.4308622385 1.0051785429 -0.9282985928 >
-0.0000000173 0.0000000205 -0.5098161253 -0.0000000038 >
0.0000000137
CT 9 1.5477260474 0.0199250317 -0.4932270183
4.8451926909 2.2204117517 3.5689748554 1.4307745256 >
1.2341778818 0.3436382398 0.9321961904 0.3967757632 >
0.0982729324
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 0.015107I A.U.
4.2501128432 1.6700211402 2.3400262596 -1.6868260702 >
-0.8419897495 0.3257749652 -1.0625393199 -0.5533296037 >
0.2955268660
CT 2 1.5477258412 0.0199249402 0.4932269656
4.8417606227 2.2196591514 3.5670322757 1.4291563231 >
-1.2329806526 -0.3434190847 0.9315650556 -0.3965461501 >
-0.0982619305
CT 3 2.2707942202 1.4170695430 0.0000000276
1.7323767895 3.6982816147 0.9499754000 0.8931576286 >
0.0000000715 0.0000000724 0.4314121643 0.0000000127 >
0.0000000570
CT 4 3.0657592950 -0.3396988134 0.0000000250
3.4101444480 2.0645578296 0.9481056975 -1.2291685972 >
0.0000000991 -0.0000000171 -0.7703995340 0.0000000493 >
-0.0000000321
CT 5 -0.0770555189 -2.1784496603 0.0000000010
2.4539942442 5.3863855330 2.1148874250 0.1882605290 >
-0.0000000073 -0.0000000050 0.0699784091 -0.0000000009 >
-0.0000000025
CT 6 -2.5966594570 0.0417419723 0.0000000004
3.3379171850 1.4150952507 1.0448401068 0.6475295111 >
-0.0000000032 -0.0000000004 0.0971375646 -0.0000000014 >
-0.0000000004
CT 7 -1.4688157147 -0.0071770367 0.4681157487
4.2501127149 1.6700211208 2.3400261855 -1.6868260227 >
0.8419897594 -0.3257749839 -1.0625392978 0.5533296068 >
-0.2955268805
CT 8 -2.0289002423 0.9661525483 0.0000000053
1.5702742634 3.4289382057 1.0050977672 -0.9278643987 >
-0.0000000173 0.0000000205 -0.5094468950 -0.0000000038 >
0.0000000137
CT 9 1.5477260474 0.0199250317 -0.4932270183
4.8417618373 2.2196593216 3.5670338706 1.4291567203 >
1.2329804999 0.3434190329 0.9315652226 0.3965460909 >
0.0982619091
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 0.039002I A.U.
4.2310319229 1.6667209659 2.3351612952 -1.6761062973 >
-0.8381383453 0.3248369214 -1.0589305151 -0.5519325811 >
0.2947466854
CT 2 1.5477258412 0.0199249402 0.4932269656
4.8217700020 2.2152620669 3.5557155104 1.4197393001 >
-1.2260073355 -0.3421394692 0.9278813938 -0.3952151023 >
-0.0981986533
CT 3 2.2707942202 1.4170695430 0.0000000276
1.7314989158 3.6914942600 0.9497151451 0.8898356551 >
0.0000000710 0.0000000722 0.4301289612 0.0000000127 >
0.0000000567
CT 4 3.0657592950 -0.3396988134 0.0000000250
3.4043672400 2.0622116346 0.9477658958 -1.2248371142 >
0.0000000986 -0.0000000171 -0.7688553040 0.0000000491 >
-0.0000000319
CT 5 -0.0770555189 -2.1784496603 0.0000000010
2.4517995674 5.3702760760 2.1113880159 0.1879910026 >
-0.0000000073 -0.0000000050 0.0701099051 -0.0000000010 >
-0.0000000025
CT 6 -2.5966594570 0.0417419723 0.0000000004
3.3307509695 1.4119991069 1.0434244880 0.6443450301 >
-0.0000000032 -0.0000000004 0.0974466275 -0.0000000014 >
-0.0000000004
CT 7 -1.4688157147 -0.0071770367 0.4681157487
4.2310317954 1.6667209465 2.3351612211 -1.6761062503 >
0.8381383552 -0.3248369400 -1.0589304931 0.5519325840 >
-0.2947466996
CT 8 -2.0289002423 0.9661525483 0.0000000053
1.5688596278 3.4177216729 1.0046205215 -0.9253234230 >
-0.0000000171 0.0000000204 -0.5072963782 -0.0000000038 >
0.0000000137
CT 9 1.5477260474 0.0199250317 -0.4932270183
4.8217712067 2.2152622371 3.5557170993 1.4197396925 >
1.2260071836 0.3421394176 0.9278815595 0.3952150433 >
0.0981986319
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 0.077996I A.U.
4.1654806211 1.6552278628 2.3182062882 -1.6393881854 >
-0.8248716172 0.3215747498 -1.0463964849 -0.5470575688 >
0.2920348815
CT 2 1.5477258412 0.0199249402 0.4932269656
4.7530070327 2.1999670733 3.5166904901 1.3874720975 >
-1.2020672727 -0.3377072593 0.9151169640 -0.3907287046 >
-0.0979934023
CT 3 2.2707942202 1.4170695430 0.0000000276
1.7282834306 3.6678017724 0.9487784071 0.8783371957 >
0.0000000692 0.0000000716 0.4256874144 0.0000000127 >
0.0000000557
CT 4 3.0657592950 -0.3396988134 0.0000000250
3.3841674355 2.0539641644 0.9465555528 -1.2098601959 >
0.0000000971 -0.0000000172 -0.7634598757 0.0000000484 >
-0.0000000312
CT 5 -0.0770555189 -2.1784496603 0.0000000010
2.4439307663 5.3145289611 2.0992243309 0.1869882982 >
-0.0000000071 -0.0000000049 0.0705275442 -0.0000000009 >
-0.0000000025
CT 6 -2.5966594570 0.0417419723 0.0000000004
3.3057993037 1.4013235761 1.0385137882 0.6334049037 >
-0.0000000032 -0.0000000004 0.0984741360 -0.0000000014 >
-0.0000000005
CT 7 -1.4688157147 -0.0071770367 0.4681157487
4.1654804968 1.6552278437 2.3182062150 -1.6393881400 >
0.8248716269 -0.3215747682 -1.0463964634 0.5470575724 >
-0.2920348959
CT 8 -2.0289002423 0.9661525483 0.0000000053
1.5638123419 3.3790630622 1.0028916474 -0.9164378073 >
-0.0000000167 0.0000000202 -0.4999101909 -0.0000000037 >
0.0000000136
CT 9 1.5477260474 0.0199250317 -0.4932270183
4.7530082035 2.1999672434 3.5166920583 1.3874724735 >
1.2020671237 0.3377072082 0.9151171253 0.3907286465 >
0.0979933811
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 0.138651I A.U.
3.9908225625 1.6233865678 2.2711522652 -1.5424134658 >
-0.7892534410 0.3125758536 -1.0119539467 -0.5334875060 >
0.2845630057
CT 2 1.5477258412 0.0199249402 0.4932269656
4.5691152359 2.1577175638 3.4114861546 1.3021713818 >
-1.1384202387 -0.3256211852 0.8802702032 -0.3793962816 >
-0.0975379312
CT 3 2.2707942202 1.4170695430 0.0000000276
1.7181265488 3.6017060184 0.9459277896 0.8470291995 >
0.0000000645 0.0000000699 0.4135890023 0.0000000127 >
0.0000000535
CT 4 3.0657592950 -0.3396988134 0.0000000250
3.3275526269 2.0304929771 0.9429730898 -1.1692021621 >
0.0000000929 -0.0000000173 -0.7483710911 0.0000000468 >
-0.0000000294
CT 5 -0.0770555189 -2.1784496603 0.0000000010
2.4203666579 5.1628028855 2.0656777081 0.1837305533 >
-0.0000000066 -0.0000000048 0.0713703818 -0.0000000011 >
-0.0000000025
CT 6 -2.5966594570 0.0417419723 0.0000000004
3.2366922422 1.3725578616 1.0250469691 0.6042548121 >
-0.0000000030 -0.0000000004 0.1009598632 -0.0000000014 >
-0.0000000004
CT 7 -1.4688157147 -0.0071770367 0.4681157487
3.9908224466 1.6233865493 2.2711521936 -1.5424134246 >
0.7892534501 -0.3125758715 -1.0119539264 0.5334875091 >
-0.2845630196
CT 8 -2.0289002423 0.9661525483 0.0000000053
1.5488796639 3.2750579259 0.9975755388 -0.8915410644 >
-0.0000000157 0.0000000195 -0.4802306363 -0.0000000037 >
0.0000000133
CT 9 1.5477260474 0.0199250317 -0.4932270183
4.5691163174 2.1577177330 3.4114876671 1.3021717152 >
1.1384200974 0.3256211360 0.8802703524 0.3793962252 >
0.0975379104
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 0.233223I A.U.
3.6053605027 1.5462842413 2.1569528355 -1.3332873026 >
-0.7092548739 0.2910416298 -0.9303856412 -0.5004301017 >
0.2667094149
CT 2 1.5477258412 0.0199249402 0.4932269656
4.1594866068 2.0558663054 3.1716341700 1.1178714852 >
-0.9989131905 -0.2974931765 0.7989877756 -0.3571942841 >
-0.0969879094
CT 3 2.2707942202 1.4170695430 0.0000000276
1.6864224467 3.4387626403 0.9373385034 0.7742282918 >
0.0000000545 0.0000000657 0.3853550901 0.0000000126 >
0.0000000488
CT 4 3.0657592950 -0.3396988134 0.0000000250
3.1864999160 1.9698787446 0.9327546657 -1.0752942633 >
0.0000000837 -0.0000000173 -0.7110042187 0.0000000434 >
-0.0000000258
CT 5 -0.0770555189 -2.1784496603 0.0000000010
2.3535044463 4.8097686514 1.9848538747 0.1734592401 >
-0.0000000056 -0.0000000044 0.0716855982 -0.0000000013 >
-0.0000000024
CT 6 -2.5966594570 0.0417419723 0.0000000004
3.0692169185 1.3070313402 0.9930037371 0.5399223388 >
-0.0000000027 -0.0000000004 0.1052322801 -0.0000000014 >
-0.0000000003
CT 7 -1.4688157147 -0.0071770367 0.4681157487
3.6053604047 1.5462842243 2.1569527681 -1.3332872705 >
0.7092548817 -0.2910416464 -0.9303856239 0.5004301039 >
-0.2667094276
CT 8 -2.0289002423 0.9661525483 0.0000000053
1.5073739263 3.0396173205 0.9817202533 -0.8298107271 >
-0.0000000134 0.0000000180 -0.4366329385 -0.0000000037 >
0.0000000127
CT 9 1.5477260474 0.0199250317 -0.4932270183
4.1594874970 2.0558664707 3.1716355560 1.1178717295 >
0.9989130662 0.2974931313 0.7989878967 0.3571942313 >
0.0969878894
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 0.385897I A.U.
2.9220615974 1.3822232653 1.9140670330 -0.9829652961 >
-0.5630297224 0.2466512855 -0.7665377451 -0.4304584655 >
0.2298633364
CT 2 1.5477258412 0.0199249402 0.4932269656
3.4180874840 1.8389580663 2.7116797538 0.8085814081 >
-0.7570213478 -0.2426924133 0.6404135365 -0.3244623680 >
-0.0971906318
CT 3 2.2707942202 1.4170695430 0.0000000276
1.5894879058 3.0779542535 0.9098033998 0.6311127924 >
0.0000000380 0.0000000568 0.3288289778 0.0000000121 >
0.0000000416
CT 4 3.0657592950 -0.3396988134 0.0000000250
2.8681119559 1.8231846863 0.9023854528 -0.8926928521 >
0.0000000668 -0.0000000169 -0.6280073181 0.0000000379 >
-0.0000000204
CT 5 -0.0770555189 -2.1784496603 0.0000000010
2.1727512052 4.1096768140 1.8103926366 0.1445653532 >
-0.0000000039 -0.0000000037 0.0659415270 -0.0000000015 >
-0.0000000023
CT 6 -2.5966594570 0.0417419723 0.0000000004
2.7107781511 1.1803914563 0.9249800565 0.4260894755 >
-0.0000000022 -0.0000000003 0.1091791389 -0.0000000013 >
-0.0000000002
CT 7 -1.4688157147 -0.0071770367 0.4681157487
2.9220615295 1.3822232514 1.9140669744 -0.9829652784 >
0.5630297282 -0.2466512995 -0.7665377336 0.4304584670 >
-0.2298633472
CT 8 -2.0289002423 0.9661525483 0.0000000053
1.3976127990 2.5964754942 0.9356132301 -0.6943075218 >
-0.0000000096 0.0000000150 -0.3575321540 -0.0000000034 >
0.0000000112
CT 9 1.5477260474 0.0199250317 -0.4932270183
3.4180880608 1.8389582171 2.7116809006 0.8085815160 >
0.7570212528 0.2426923762 0.6404136052 0.3244623214 >
0.0971906132
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 0.649114I A.U.
2.0087235595 1.0919709570 1.4885492026 -0.5710686394 >
-0.3628717035 0.1744655973 -0.5144940877 -0.3123962662 >
0.1690364108
CT 2 1.5477258412 0.0199249402 0.4932269656
2.3869019637 1.4470630361 2.0028745654 0.4469358501 >
-0.4554160978 -0.1614112164 0.4077488405 -0.2804946452 >
-0.0959129053
CT 3 2.2707942202 1.4170695430 0.0000000276
1.3375854657 2.3975449814 0.8223570835 0.4106296762 >
0.0000000195 0.0000000415 0.2361781254 0.0000000105 >
0.0000000328
CT 4 3.0657592950 -0.3396988134 0.0000000250
2.2511273741 1.5065403792 0.8123587770 -0.6124379703 >
0.0000000437 -0.0000000146 -0.4734460287 0.0000000305 >
-0.0000000147
CT 5 -0.0770555189 -2.1784496603 0.0000000010
1.7588520073 2.9858442215 1.4762804979 0.0867188427 >
-0.0000000020 -0.0000000025 0.0433783177 -0.0000000014 >
-0.0000000019
CT 6 -2.5966594570 0.0417419723 0.0000000004
2.0706732401 0.9708017831 0.7932084315 0.2766917029 >
-0.0000000014 -0.0000000002 0.1076502409 -0.0000000010 >
-0.0000000002
CT 7 -1.4688157147 -0.0071770367 0.4681157487
2.0087235264 1.0919709482 1.4885491592 -0.5710686360 >
0.3628717067 -0.1744656072 -0.5144940841 0.3123962675 >
-0.1690364192
CT 8 -2.0289002423 0.9661525483 0.0000000053
1.1492078403 1.9304760445 0.8177267653 -0.4571835846 >
-0.0000000050 0.0000000103 -0.2439890859 -0.0000000026 >
0.0000000087
CT 9 1.5477260474 0.0199250317 -0.4932270183
2.3869021987 1.4470631497 2.0028753564 0.4469358350 >
0.4554160398 0.1614111916 0.4077488438 0.2804946076 >
0.0959128889
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 1.153904I A.U.
1.1003020179 0.6950866618 0.9239735096 -0.2495716972 >
-0.1752808728 0.0932733715 -0.2549994891 -0.1717723248 >
0.0963438019
CT 2 1.5477258412 0.0199249402 0.4932269656
1.3042692372 0.8950549973 1.1707360775 0.1746248705 >
-0.2046933602 -0.0799885074 0.1846629856 -0.2023915093 >
-0.0780640047
CT 3 2.2707942202 1.4170695430 0.0000000276
0.8745853413 1.4288308990 0.6040429162 0.1786762351 >
0.0000000069 0.0000000226 0.1233879384 0.0000000070 >
0.0000000221
CT 4 3.0657592950 -0.3396988134 0.0000000250
1.3469174627 0.9756514426 0.5958940981 -0.3039966945 >
0.0000000212 -0.0000000093 -0.2634137438 0.0000000202 >
-0.0000000095
CT 5 -0.0770555189 -2.1784496603 0.0000000010
1.0844678890 1.6394937279 0.9522756474 0.0249385809 >
-0.0000000007 -0.0000000012 0.0104919828 -0.0000000009 >
-0.0000000012
CT 6 -2.5966594570 0.0417419723 0.0000000004
1.2161248765 0.6622694914 0.5639747958 0.1395990675 >
-0.0000000007 -0.0000000001 0.0920791431 -0.0000000006 >
-0.0000000001
CT 7 -1.4688157147 -0.0071770367 0.4681157487
1.1003020090 0.6950866584 0.9239734852 -0.2495717005 >
0.1752808740 -0.0932733767 -0.2549994911 0.1717723253 >
-0.0963438069
CT 8 -2.0289002423 0.9661525483 0.0000000053
0.7387461789 1.1496226873 0.5838678840 -0.1884500624 >
-0.0000000017 0.0000000054 -0.1209319548 -0.0000000015 >
0.0000000052
CT 9 1.5477260474 0.0199250317 -0.4932270183
1.3042692676 0.8950550544 1.1707364861 0.1746248208 >
0.2046933340 0.0799884953 0.1846629559 0.2023914846 >
0.0780639931
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 2.307592I A.U.
0.4200864723 0.3035432366 0.3945712060 -0.0751732082 >
-0.0593666111 0.0340685054 -0.0840305568 -0.0639818831 >
0.0372149095
CT 2 1.5477258412 0.0199249402 0.4932269656
0.4763671422 0.3657607239 0.4678212117 0.0430219974 >
-0.0655682274 -0.0272522917 0.0533891377 -0.0932875984 >
-0.0386911894
CT 3 2.2707942202 1.4170695430 0.0000000276
0.3639435828 0.5414177483 0.2829061631 0.0419266859 >
0.0000000016 0.0000000079 0.0378001958 0.0000000028 >
0.0000000098
CT 4 3.0657592950 -0.3396988134 0.0000000250
0.5074596725 0.4042044864 0.2795516311 -0.0909677407 >
0.0000000068 -0.0000000036 -0.0879579658 0.0000000086 >
-0.0000000042
CT 5 -0.0770555189 -2.1784496603 0.0000000010
0.4214389832 0.5735863484 0.3970585025 0.0012489917 >
-0.0000000001 -0.0000000004 -0.0026030367 -0.0000000003 >
-0.0000000005
CT 6 -2.5966594570 0.0417419723 0.0000000004
0.4682923119 0.3044320248 0.2675652389 0.0511416241 >
-0.0000000002 -0.0000000001 0.0525080519 -0.0000000002 >
-0.0000000001
CT 7 -1.4688157147 -0.0071770367 0.4681157487
0.4200864719 0.3035432362 0.3945711972 -0.0751732107 >
0.0593666113 -0.0340685073 -0.0840305589 0.0639818831 >
-0.0372149115
CT 8 -2.0289002423 0.9661525483 0.0000000053
0.3092601875 0.4689950642 0.2752486278 -0.0355879773 >
-0.0000000003 0.0000000019 -0.0349840947 -0.0000000005 >
0.0000000021
CT 9 1.5477260474 0.0199250317 -0.4932270183
0.4763671306 0.3657607382 0.4678213484 0.0430219737 >
0.0655682195 0.0272522878 0.0533891199 0.0932875880 >
0.0386911843
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W= 5.957643I A.U.
0.0818069122 0.0653669884 0.0843942612 -0.0114159615 >
-0.0109917173 0.0064682427 -0.0135892558 -0.0126287320 >
0.0073848494
CT 2 1.5477258412 0.0199249402 0.4932269656
0.0872552429 0.0734422095 0.0940450050 0.0051595005 >
-0.0116337791 -0.0048684402 0.0076232003 -0.0194558612 >
-0.0082473347
CT 3 2.2707942202 1.4170695430 0.0000000276
0.0724521756 0.0992049694 0.0607833961 0.0046330938 >
0.0000000002 0.0000000014 0.0053441202 0.0000000005 >
0.0000000020
CT 4 3.0657592950 -0.3396988134 0.0000000250
0.0927995873 0.0794865845 0.0600822276 -0.0128936329 >
0.0000000011 -0.0000000007 -0.0134094796 0.0000000017 >
-0.0000000009
CT 5 -0.0770555189 -2.1784496603 0.0000000010
0.0789633843 0.0990142215 0.0782566096 -0.0000433882 >
-0.0000000000 -0.0000000001 -0.0008633160 -0.0000000001 >
-0.0000000001
CT 6 -2.5966594570 0.0417419723 0.0000000004
0.0918286386 0.0672085071 0.0602117582 0.0102493812 >
-0.0000000000 -0.0000000000 0.0127392839 -0.0000000000 >
-0.0000000000
CT 7 -1.4688157147 -0.0071770367 0.4681157487
0.0818069124 0.0653669884 0.0843942597 -0.0114159620 >
0.0109917173 -0.0064682431 -0.0135892563 0.0126287320 >
-0.0073848498
CT 8 -2.0289002423 0.9661525483 0.0000000053
0.0640038337 0.0964092348 0.0614117832 -0.0021918415 >
-0.0000000000 0.0000000003 -0.0046345971 -0.0000000001 >
0.0000000004
CT 9 1.5477260474 0.0199250317 -0.4932270183
0.0872552397 0.0734422108 0.0940450281 0.0051594965 >
0.0116337779 0.0048684396 0.0076231970 0.0194558591 >
0.0082473337
CT 1 -1.4688157198 -0.0071770279 -0.4681157554 -- FOR W=32.239080I A.U.
0.0030883817 0.0025730862 0.0033118014 -0.0003667323 >
-0.0004051388 0.0002402016 -0.0004487071 -0.0004805115 >
0.0002821713
CT 2 1.5477258412 0.0199249402 0.4932269656
0.0031970310 0.0027864261 0.0035623103 0.0001511250 >
-0.0004172358 -0.0001725681 0.0002433601 -0.0007283330 >
-0.0003080923
CT 3 2.2707942202 1.4170695430 0.0000000276
0.0027316614 0.0036113079 0.0023467863 0.0001368449 >
0.0000000000 0.0000000001 0.0001721856 0.0000000000 >
0.0000000001
CT 4 3.0657592950 -0.3396988134 0.0000000250
0.0033862606 0.0029709876 0.0023181236 -0.0004137667 >
0.0000000000 -0.0000000000 -0.0004405042 0.0000000001 >
-0.0000000000
CT 5 -0.0770555189 -2.1784496603 0.0000000010
0.0028917080 0.0035133066 0.0028927142 0.0000015613 >
-0.0000000000 -0.0000000000 -0.0000304068 -0.0000000000 >
-0.0000000000
CT 6 -2.5966594570 0.0417419723 0.0000000004
0.0035548744 0.0027125342 0.0024526661 0.0003952049 >
-0.0000000000 -0.0000000000 0.0005090630 -0.0000000000 >
-0.0000000000
CT 7 -1.4688157147 -0.0071770367 0.4681157487
0.0030883817 0.0025730862 0.0033118014 -0.0003667323 >
0.0004051388 -0.0002402016 -0.0004487071 0.0004805115 >
-0.0002821713
CT 8 -2.0289002423 0.9661525483 0.0000000053
0.0025362837 0.0037730776 0.0024825579 -0.0000324448 >
-0.0000000000 0.0000000000 -0.0001434183 -0.0000000000 >
0.0000000000
CT 9 1.5477260474 0.0199250317 -0.4932270183
0.0031970308 0.0027864261 0.0035623111 0.0001511248 >
0.0004172357 0.0001725680 0.0002433600 0.0007283330 >
0.0003080922
STOP
PROJECTION BASIS SET
A01C -0.1607515011 -0.7643042119 0.0000000000 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
A02O -2.1350346506 0.3891518495 0.0000000000 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
A03N 2.1514042131 0.3138125816 0.0000000000 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
A04H -0.0817852702 -2.8226927314 0.0000000000 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
A05H 2.3160895031 2.1981466005 0.0000000000 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
A06H 3.6719208576 -0.8113557495 0.0000000000 1.0
S 3
65 33.8650000000 0.25506932
66 5.0947900000 0.46010866
67 1.1587900000 0.67832145
S 1
68 0.3258400000 0.30737135
S 1
69 0.1027410000 0.12933556
S 1
70 0.0360000000 0.05890294
P 1
71 1.5000000000 2.36621477
P 1
72 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 9 165
1 1-4.57856007E-02-7.84474679E-02-9.55265353E-02 5.55173426E-02-8.98365497E-02
1 2 2.01149623E-01-1.35348986E-01 8.06536305E-02-1.36549600E-01 4.57011371E-02
1 3-7.33653518E-03 8.87412772E-03-7.86904267E-02-4.66599858E-03 1.16243981E-03
1 4-5.19591807E-03-1.36248443E-02 7.38527793E-04-3.35207278E-03-5.17818522E-03
1 5-4.87410704E-03 3.80399107E-03-2.10428564E-03 6.81457432E-03-1.21528847E-02
1 6-2.00763095E-02-1.90891129E-02 2.74464977E-02-1.30699038E-02-1.94867554E-02
1 7-1.64181751E-02-8.59318266E-03 6.25036814E-03 4.53508252E-03 2.06377145E-03
1 8 7.31250494E-04-2.60585748E-03 2.38897254E-03 5.24617927E-03-7.83407250E-03
1 9-2.40115628E-04-2.76453387E-03 2.42817241E-03-1.61439718E-03 6.50818647E-03
1 10-4.49435198E-02-7.85029906E-02 1.09453530E-01-6.58605382E-02-1.70522704E-01
1 11 2.08273911E-01 1.58006818E-01-9.51043644E-02-2.54219074E-01 1.37275512E-01
1 12 1.09452867E-01-6.58970757E-02-2.48144047E-01 5.48936942E-03 9.93382300E-03
1 13-7.04737390E-03-3.32966612E-02-1.84735436E-03-3.24103714E-03-4.01069729E-03
1 14-1.35846613E-03-1.36193696E-03 7.84216151E-04 3.97932827E-03-1.01715380E-02
1 15-1.67208910E-02-1.43008788E-02-1.17195910E-02 6.91278311E-03-3.58745157E-03
1 16-1.05129528E-02-1.23441108E-02-5.55951551E-03-2.16253290E-02 1.21010741E-02
1 17 4.84926902E-03 9.11707012E-04-2.63482228E-03-6.51342507E-03-4.00238759E-03
1 18 2.27128475E-03-1.47743704E-03-1.41143339E-03 7.35474287E-04 2.64297819E-03
1 19 2.61254001E-03 4.55897883E-03 6.52331938E-03 2.71410350E-03 1.79770173E-02
1 20-1.22318692E-02 9.76747963E-03 3.91772896E-03 2.73808265E-02-1.95294019E-02
1 21 1.14990218E-02 1.36323770E-03 4.60119814E-02 6.31312510E-03-2.26464819E-03
1 22-1.26129029E-04 2.73672202E-02 4.94301802E-04-1.95339122E-04-2.85901545E-05
1 23-1.90882884E-04 5.09907515E-04 1.51273896E-04 1.67026537E-03-2.77322160E-03
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8 8-5.19313751E-03-2.23953329E-03 2.64283675E-11 1.68099384E-04-8.32736281E-11
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8 31-3.27980206E-04 1.55883706E-11 3.25073391E-03-1.17540330E-03 6.13378034E-11
8 32-1.90047003E-03-8.24693798E-03-2.00549392E-02-5.08693238E-03-3.94669028E-04
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9 6 1.83206190E-02-1.61850407E-02 2.53840033E-02 6.98153632E-03 2.52976898E-02
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9 8-8.10682434E-04 2.01904283E-03-9.10754540E-04-5.57566389E-03 5.90437400E-03
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9 10-3.12421103E-03-5.55370252E-03 1.39812029E-02 4.98909042E-03-2.11877090E-02
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9 14-8.33211986E-05 1.28019802E-04-1.91326439E-05-1.10644881E-03 1.97315964E-03
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9 16-3.49515496E-03-3.03127137E-03 3.47917177E-04 2.73807662E-04 9.46039983E-04
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9 18 1.37960207E-03-1.66092991E-04-2.60965229E-05 1.86543945E-04-2.53440198E-04
9 19 4.94996980E-02 8.51806577E-02 1.05506809E-01 4.82963860E-02 1.80479352E-01
9 20-2.20391422E-01 1.53030426E-01 7.00719850E-02 2.68210201E-01-2.59862500E-01
9 21 1.34553925E-01 6.63125606E-02 2.86628589E-01-5.26682018E-02 6.55022826E-03
9 22 1.16503464E-02 5.20962003E-02 1.51025721E-03 3.68022091E-03 3.32987676E-03
9 23-1.49683996E-03-5.32215563E-04-3.70874533E-04-4.66863025E-03 9.30361650E-03
9 24 1.26109412E-02-9.41153380E-03-3.90537102E-03-2.64824482E-03 2.22368297E-03
9 25 9.73436827E-03 1.37838917E-02-7.52113405E-03-1.14399364E-02-1.11672113E-02
9 26 7.98886951E-03-3.49423865E-04 3.23446729E-03 5.89260187E-03 8.17218960E-03
9 27 1.86481723E-03 8.52066502E-03-1.89504731E-03-9.67420769E-04 1.60759207E-04
9 28 1.06313927E-02 2.54021531E-02 1.45009093E-02-2.84406086E-03-1.54569896E-03
9 29-2.05538283E-04 1.42045540E-03-1.31226413E-03-9.11390878E-04 2.16447308E-03
9 30 7.74301458E-03 2.92005700E-02 1.18725946E-02 5.94894183E-04 2.86679839E-03
9 31 4.76372007E-04 6.02683768E-03 2.55028849E-03-2.26704600E-03 1.63483300E-02
9 32 7.18491247E-03 2.96487980E-02 2.12626915E-02 3.64636203E-03 2.42898866E-03
9 33 1.81631128E-03 6.36403748E-03-8.73162666E-04 3.22371048E-03 1.47814530E-02
FOCK MATRIX ELEMENTS
-0.8322801551 -0.0046663874 -0.7439663005 0.0108822538 >
0.1148815435 -0.8574905626 0.0205396193 -0.1168735796 >
0.1365120257 -0.8594188834 0.0599096505 0.0845512104 >
0.0454604603 0.0254754314 -0.7252962073 0.1578914387 >
-0.0443390819 0.0077637862 0.0233633819 -0.0498809785 >
-0.6812604322 -0.3234414930 -0.0797513485 0.0108822574 >
0.0205396167 0.0599096520 0.1578914399 -0.8322801634 >
0.1605325658 0.0328730569 -0.0059365859 -0.0122774897 >
0.0730731619 -0.1798282797 0.1605325666 -0.6780734517 >
0.0797513496 0.2545179256 -0.1148815393 0.1168735740 >
-0.0845511885 0.0443390696 0.0046663664 -0.0328730469 >
-0.7439661918
LMO CENTROIDS
CT1 -1.4688157198 -0.0071770279 -0.4681157554
CT2 1.5477258412 0.0199249402 0.4932269656
CT3 2.2707942202 1.4170695430 0.0000000276
CT4 3.0657592950 -0.3396988134 0.0000000250
CT5 -0.0770555189 -2.1784496603 0.0000000010
CT6 -2.5966594570 0.0417419723 0.0000000004
CT7 -1.4688157147 -0.0071770367 0.4681157487
CT8 -2.0289002423 0.9661525483 0.0000000053
CT9 1.5477260474 0.0199250317 -0.4932270183
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C 1.000000000 2.166105846
A02O 1.000000000 2.014080786
A03N 1.000000000 1.747349503
A04H 1.000000000 1.761685365
A05H 1.000000000 2.812415645
A06H 1.000000000 2.758118804
BO21 1.000000000 2.452698929
BO31 1.000000000 10.000000000
BO41 1.000000000 1.753181541
BO53 1.000000000 4.247594234
BO63 1.000000000 10.000000000
STOP
$END
|