/usr/share/psi/efpfrag/ethane.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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4422 4423 4424 4425 4426 4427 4428 4429 4430 4431 4432 4433 4434 4435 4436 4437 4438 4439 4440 4441 4442 4443 4444 4445 4446 4447 4448 4449 4450 4451 4452 4453 4454 4455 4456 4457 4458 4459 4460 4461 4462 4463 4464 4465 4466 4467 4468 4469 4470 4471 4472 4473 4474 4475 4476 4477 4478 4479 4480 4481 4482 4483 4484 4485 4486 4487 4488 4489 4490 4491 4492 4493 4494 4495 4496 4497 4498 4499 4500 4501 4502 4503 4504 4505 4506 4507 4508 4509 4510 4511 4512 4513 4514 4515 4516 4517 4518 4519 4520 4521 4522 4523 4524 4525 4526 4527 4528 4529 4530 4531 4532 4533 4534 4535 4536 4537 4538 4539 4540 4541 4542 4543 4544 4545 4546 4547 4548 4549 4550 4551 4552 4553 4554 4555 4556 4557 4558 4559 4560 4561 4562 4563 4564 4565 4566 4567 4568 4569 4570 4571 4572 4573 4574 4575 4576 4577 4578 4579 4580 4581 4582 4583 4584 4585 4586 4587 4588 4589 4590 4591 4592 4593 4594 4595 4596 4597 4598 4599 4600 4601 4602 4603 4604 4605 4606 4607 4608 4609 4610 4611 4612 4613 4614 4615 4616 4617 4618 4619 4620 4621 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5222 5223 5224 5225 5226 5227 5228 5229 5230 5231 5232 5233 5234 5235 5236 5237 5238 5239 5240 5241 5242 5243 5244 5245 5246 5247 5248 5249 5250 5251 5252 5253 5254 5255 5256 5257 5258 5259 5260 5261 5262 5263 5264 5265 5266 5267 5268 5269 5270 5271 5272 5273 5274 5275 5276 5277 5278 5279 5280 5281 5282 5283 5284 5285 5286 5287 5288 5289 5290 5291 5292 5293 5294 5295 5296 5297 5298 5299 5300 5301 5302 5303 5304 5305 5306 5307 5308 5309 5310 5311 5312 5313 5314 5315 5316 5317 5318 5319 5320 5321 5322 5323 5324 5325 5326 5327 5328 5329 5330 5331 5332 5333 5334 5335 5336 5337 5338 5339 5340 5341 5342 5343 5344 5345 5346 5347 5348 5349 5350 5351 5352 5353 5354 5355 5356 5357 5358 5359 5360 5361 5362 5363 5364 5365 5366 5367 5368 5369 5370 5371 5372 5373 5374 5375 5376 5377 5378 5379 5380 5381 5382 5383 5384 5385 5386 5387 5388 5389 5390 5391 5392 5393 5394 5395 5396 5397 5398 5399 5400 5401 5402 5403 5404 5405 5406 5407 5408 5409 5410 5411 5412 5413 5414 5415 5416 5417 5418 5419 5420 5421 5422 5423 5424 5425 5426 5427 5428 5429 5430 5431 5432 5433 5434 5435 5436 5437 5438 5439 5440 5441 5442 5443 5444 5445 5446 5447 5448 5449 5450 5451 5452 5453 5454 5455 5456 5457 5458 5459 5460 | RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS...
FRAGNAMEEFP GENERATED AT Tue Apr 30 16:36:03 2013
$ETHANE
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
COORDINATES (BOHR)
A01C -1.4411329408 0.0000011573 0.0000000000 12.0000000 6.0
A02C 1.4411464707 0.0000038016 0.0000000000 12.0000000 6.0
A03H -2.1825356915 -1.9101206026 -0.0002917006 1.0078250 1.0
A04H -2.1825835705 0.9552806617 -1.6540594441 1.0078250 1.0
A05H -2.1825835350 0.9547754504 1.6543511356 1.0078250 1.0
A06H 2.1824766969 1.9101449389 0.0002919619 1.0078250 1.0
A07H 2.1825325215 -0.9548168855 -1.6543498050 1.0078250 1.0
A08H 2.1825324811 -0.9553226083 1.6540578418 1.0078250 1.0
BO21 0.0000067649 0.0000024794 0.0000000000 0.0000000 0.0
BO31 -1.8118343162 -0.9550597227 -0.0001458503 0.0000000 0.0
BO41 -1.8118582557 0.4776409095 -0.8270297220 0.0000000 0.0
BO51 -1.8118582379 0.4773883038 0.8271755678 0.0000000 0.0
BO62 1.8118115838 0.9550743702 0.0001459810 0.0000000 0.0
BO72 1.8118394961 -0.4774065420 -0.8271749025 0.0000000 0.0
BO82 1.8118394759 -0.4776594034 0.8270289209 0.0000000 0.0
STOP
MONOPOLES
A01C -5.6614864799 6.00000
A02C -5.6614718809 6.00000
A03H -0.7860004199 1.00000
A04H -0.7859945366 1.00000
A05H -0.7859945362 1.00000
A06H -0.7859914169 1.00000
A07H -0.7859914852 1.00000
A08H -0.7859914849 1.00000
BO21 0.0501823259 0.00000
BO31 -0.3007978481 0.00000
BO41 -0.3524121711 0.00000
BO51 -0.3524121717 0.00000
BO62 -0.3352138834 0.00000
BO72 -0.3352120045 0.00000
BO82 -0.3352120066 0.00000
STOP
DIPOLES
A01C 0.0255772186 0.0000022559 -0.0000000002
A02C -0.0255786531 0.0000029654 0.0000000000
A03H -0.0170306089 -0.0387344380 -0.0000059154
A04H -0.0170323356 0.0193713017 -0.0335420222
A05H -0.0170323343 0.0193610577 0.0335479370
A06H 0.0170272563 0.0387358921 0.0000059204
A07H 0.0170298491 -0.0193633265 -0.0335480585
A08H 0.0170298476 -0.0193735831 0.0335421375
BO21 0.0000073283 -0.0000014797 0.0000000109
BO31 0.0563724113 0.2833366605 0.0000432653
BO41 0.0755074778 -0.1170570716 0.2311266871
BO51 0.0755074764 -0.1169864716 -0.2311624295
BO62 -0.0691361626 -0.2668975587 -0.0000407993
BO72 -0.0691329660 0.1334092190 0.2311646670
BO82 -0.0691329658 0.1334798754 -0.2311238740
STOP
QUADRUPOLES
A01C -3.6203142489 -3.7382321402 -3.7382293436 -0.0000012601 >
0.0000000000 0.0000000012
A02C -3.6202843850 -3.7382047383 -3.7382075282 -0.0000028462 >
-0.0000000010 -0.0000000010
A03H -0.5056339599 -0.5023384810 -0.5062917195 0.0005498508 >
0.0000000841 0.0000006036
A04H -0.5056268440 -0.5052954818 -0.5033200816 -0.0002749534 >
0.0004759825 -0.0017121432
A05H -0.5056268434 -0.5052965272 -0.5033190355 -0.0002748078 >
-0.0004760667 0.0017115394
A06H -0.5056219304 -0.5023277174 -0.5062802546 0.0005502792 >
0.0000000840 0.0000006043
A07H -0.5056223617 -0.5052928062 -0.5033149823 -0.0002747799 >
-0.0004763231 0.0017111772
A08H -0.5056223613 -0.5052917600 -0.5033160286 -0.0002749252 >
0.0004762393 -0.0017117813
BO21 0.6320147112 0.6240863271 0.6240743234 0.0000067786 >
0.0000000014 0.0000000012
BO31 -0.2132299073 -0.2020976796 -0.1767235925 -0.0124125830 >
-0.0000018943 -0.0000038754
BO41 -0.2988542085 -0.2969072525 -0.2860530406 -0.0029294130 >
-0.0054748861 0.0041901881
BO51 -0.2988542092 -0.2969046930 -0.2860556022 -0.0029310850 >
0.0054739916 -0.0041935021
BO62 -0.2703212496 -0.2623046117 -0.2526261347 -0.0063212877 >
-0.0000009671 -0.0000014791
BO72 -0.2703189267 -0.2550408201 -0.2598829040 0.0031586188 >
0.0054751441 -0.0041913924
BO82 -0.2703189305 -0.2550433886 -0.2598803449 0.0031602919 >
-0.0054741788 0.0041928713
STOP
OCTUPOLES
A01C -0.0596163321 0.1338049099 -0.0000612984 -0.0000007868 >
0.0000000022 0.1265429757 0.0000612948 0.1265472861 >
-0.1337920782 -0.0000000015
A02C 0.0596009553 -0.1337885895 0.0000613512 0.0000062703 >
0.0000000034 -0.1265482675 -0.0000613552 -0.1265500483 >
0.1338006396 -0.0000000005
A03H -0.0257877583 -0.0515434968 -0.0000092505 -0.0190165527 >
-0.0000029041 -0.0059714795 -0.0000017047 -0.0088998619 >
-0.0201909164 0.0000004472
A04H -0.0257905579 0.0291631703 -0.0465898126 0.0095101945 >
-0.0164672778 -0.0081683177 -0.0155286184 -0.0067048404 >
0.0067114034 -0.0012682664
A05H -0.0257905558 0.0291489421 0.0465959597 0.0095051656 >
0.0164701815 -0.0081690916 0.0155334250 -0.0067040652 >
0.0067066607 0.0012678191
A06H 0.0257820304 0.0515459805 0.0000092584 0.0190173242 >
0.0000029067 0.0059697049 0.0000017060 0.0088979635 >
0.0201916810 -0.0000004476
A07H 0.0257864083 -0.0291526973 -0.0465961740 -0.0095064600 >
-0.0164702930 0.0081677506 -0.0155334638 0.0067027982 >
-0.0067079138 -0.0012677566
A08H 0.0257864057 -0.0291669439 0.0465900199 -0.0095114958 >
0.0164673860 0.0081669746 0.0155286523 0.0067035727 >
-0.0067126626 0.0012682042
BO21 0.0000314090 -0.0000050938 0.0000000039 -0.0000029211 >
0.0000000136 0.0000115223 0.0000000623 0.0000087918 >
-0.0000079573 -0.0000000003
BO31 0.1730468118 1.0934439968 0.0001759620 0.3656303434 >
0.0000558303 0.0551592108 0.0000496577 0.0407717124 >
0.3841186938 0.0000021975
BO41 0.2630173584 -0.4283460900 0.8849404773 -0.1419716258 >
0.2930121047 0.0865728367 0.2949778772 0.0850378531 >
-0.1381316234 -0.0037103075
BO51 0.2630173538 -0.4280757755 -0.8850670067 -0.1418821217 >
-0.2930554543 0.0865705687 -0.2950243145 0.0850401181 >
-0.1380415185 0.0037107757
BO62 -0.2330589515 -1.0146535260 -0.0001595303 -0.3383571068 >
-0.0000517239 -0.0774879706 -0.0000487538 -0.0689195280 >
-0.3478630971 -0.0000013095
BO72 -0.2330438384 0.5180246823 0.8850754345 0.1691273245 >
0.2930583372 -0.0710553355 0.2950296124 -0.0753413658 >
0.1630289842 -0.0037098942
BO82 -0.2330438395 0.5182952059 -0.8849258838 0.1692168976 >
-0.2930066230 -0.0710576051 -0.2949709156 -0.0753390974 >
0.1631191592 0.0037112038
STOP
POLARIZABLE POINTS
CT1 1.9404621988 -0.6548852989 1.1338908313
3.5215969364 3.1384822442 4.7538815956 -0.8019102828 >
1.3884681761 -1.3998644227 -0.6882835617 1.1914247693 >
-1.3997071199
CT2 -1.9404814495 0.6548696684 -1.1338918507
3.5216719289 3.1384212976 4.7539290406 -0.8019169252 >
1.3885248844 -1.3997887898 -0.6882376898 1.1914912691 >
-1.3996939114
CT3 1.9404347040 1.3094379269 0.0002001481
3.5215335928 5.5622822404 2.3301101557 1.6033650832 >
0.0002447146 0.0005463223 1.3760229102 0.0001881798 >
0.0006460848
CT4 1.9404622213 -0.6545386233 -1.1340909752
3.5215969719 3.1376254105 4.7547347314 -0.8014865194 >
-1.3887128033 1.3994730418 -0.6879068840 -1.1916125326 >
1.3995212630
CT5 0.0000051187 0.0000020653 -0.0000000064
7.6591591686 1.9342054362 1.9335961978 0.0000438321 >
0.0000000874 0.0000779517 0.0000177241 0.0000003516 >
0.0002342161
CT6 -1.9404544554 -1.3094270293 -0.0001999665
3.5216314063 5.5624918440 2.3301340123 1.6034632738 >
0.0002445060 0.0005458969 1.3761912537 0.0001876890 >
0.0006453046
CT7 -1.9404814302 0.6545233275 1.1340918154
3.5216718643 3.1375654486 4.7547820782 -0.8014934760 >
-1.3887692204 1.3993980678 -0.6878612977 -1.1916794386 >
1.3995089248
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 0.002792I A.U.
3.5215624291 3.1383792496 4.7535839169 -0.8018742360 >
1.3883815181 -1.3998060548 -0.6884505516 1.1920047194 >
-1.3998091003
CT 2 -1.9404814495 0.6548696684 -1.1338918507
3.5216225310 3.1383627365 4.7536315524 -0.8018693407 >
1.3884197080 -1.3998078585 -0.6884786029 1.1920715471 >
-1.3997961246
CT 3 1.9404347040 1.3094379269 0.0002001481
3.5215015735 5.5620923836 2.3299040669 1.6032522053 >
0.0002450553 0.0004940542 1.3764790259 0.0002103867 >
0.0004940287
CT 4 1.9404622213 -0.6545386233 -1.1340909752
3.5215624532 3.1375234482 4.7544395980 -0.8014497963 >
-1.3886266327 1.3993118886 -0.6880861316 -1.1922151538 >
1.3993150306
CT 5 0.0000051187 0.0000020653 -0.0000000064
7.6586276518 1.9348436351 1.9348300201 0.0000238498 >
0.0000000139 -0.0000000007 0.0000441617 0.0000000055 >
-0.0000000012
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
3.5215845880 5.5622127456 2.3299275880 1.6033294795 >
0.0002448445 0.0004936107 1.3765735191 0.0002102174 >
0.0004936314
CT 7 -1.9404814302 0.6545233275 1.1340918154
3.5216224548 3.1375078923 4.7544864677 -0.8014452220 >
-1.3886645255 1.3993143648 -0.6881144677 -1.1922817395 >
1.3993025398
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 0.015107I A.U.
3.5193249737 3.1365801723 4.7500736849 -0.8010122102 >
1.3868889978 -1.3983231345 -0.6876366726 1.1905955358 >
-1.3983261587
CT 2 -1.9404814495 0.6548696684 -1.1338918507
3.5193850234 3.1365636331 4.7501212385 -0.8010073304 >
1.3869271485 -1.3983248830 -0.6876646737 1.1906622733 >
-1.3983131788
CT 3 1.9404347040 1.3094379269 0.0002001481
3.5192641571 5.5577256674 2.3289614664 1.6015286718 >
0.0002447918 0.0004935308 1.3748517403 0.0002101380 >
0.0004935054
CT 4 1.9404622213 -0.6545386233 -1.1340909752
3.5193249979 3.1357252776 4.7509284596 -0.8005882270 >
-1.3871338489 1.3978294920 -0.6872726835 -1.1908057215 >
1.3978326125
CT 5 0.0000051187 0.0000020653 -0.0000000064
7.6519754400 1.9337734094 1.9337598423 0.0000238128 >
0.0000000138 -0.0000000007 0.0000440719 0.0000000055 >
-0.0000000012
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
3.5193470957 5.5578457577 2.3289849505 1.6016058463 >
0.0002445813 0.0004930877 1.3749460956 0.0002099689 >
0.0004931085
CT 7 -1.9404814302 0.6545233275 1.1340918154
3.5193849474 3.1357096946 4.7509752481 -0.8005836676 >
-1.3871717028 1.3978319121 -0.6873009691 -1.1908722172 >
1.3978201170
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 0.039002I A.U.
3.5062748236 3.1260833016 4.7296164106 -0.7959923256 >
1.3781975176 -1.3896912466 -0.6829036361 1.1824005499 >
-1.3896941496
CT 2 -1.9404814495 0.6548696684 -1.1338918507
3.5063345695 3.1260666128 4.7296634886 -0.7959875355 >
1.3782354395 -1.3896926769 -0.6829313469 1.1824667627 >
-1.3896811463
CT 3 1.9404347040 1.3094379269 0.0002001481
3.5062142361 5.5322829022 2.3234500387 1.5914919209 >
0.0002432575 0.0004904842 1.3653884169 0.0002086917 >
0.0004904591
CT 4 1.9404622213 -0.6545386233 -1.1340909752
3.5062748479 3.1252336845 4.7304659088 -0.7955709999 >
-1.3784408341 1.3892006519 -0.6825421523 -1.1826092890 >
1.3892036502
CT 5 0.0000051187 0.0000020653 -0.0000000064
7.6132259826 1.9275362427 1.9275229278 0.0000235983 >
0.0000000137 -0.0000000007 0.0000435524 0.0000000053 >
-0.0000000012
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
3.5062967324 5.5324014176 2.3234733079 1.5915685155 >
0.0002430487 0.0004900438 1.3654819708 0.0002085235 >
0.0004900643
CT 7 -1.9404814302 0.6545233275 1.1340918154
3.5063344942 3.1252179455 4.7305122262 -0.7955665274 >
-1.3784784615 1.3892027487 -0.6825701458 -1.1826752614 >
1.3891911281
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 0.077996I A.U.
3.4612124168 3.0897899381 4.6591914945 -0.7787633425 >
1.3483670758 -1.3601121152 -0.6667423779 1.1544182625 >
-1.3601146221
CT 2 -1.9404814495 0.6548696684 -1.1338918507
3.4612711148 3.0897727710 4.6592369630 -0.7787588554 >
1.3484042090 -1.3601125023 -0.6667691070 1.1544826848 >
-1.3601015506
CT 3 1.9404347040 1.3094379269 0.0002001481
3.4611526404 5.4447740438 2.3042404360 1.5570443359 >
0.0002379915 0.0004800442 1.3330753103 0.0002037529 >
0.0004800200
CT 4 1.9404622213 -0.6545386233 -1.1340909752
3.4612124414 3.0889584059 4.6600229115 -0.7783511378 >
-1.3486051252 1.3596319647 -0.6663894485 -1.1546220622 >
1.3596345633
CT 5 0.0000051187 0.0000020653 -0.0000000064
7.4800816227 1.9060632825 1.9060508272 0.0000228728 >
0.0000000131 -0.0000000008 0.0000418095 0.0000000046 >
-0.0000000013
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
3.4612336126 5.4448872694 2.3042629716 1.5571189447 >
0.0002377887 0.0004796131 1.3331661391 0.0002035884 >
0.0004796329
CT 7 -1.9404814302 0.6545233275 1.1340918154
3.4612710420 3.0889421669 4.6600676350 -0.7783469585 >
-1.3486419719 1.3596330007 -0.6664164544 -1.1546862490 >
1.3596219622
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 0.138651I A.U.
3.3393411111 2.9912606646 4.4703627750 -0.7329887334 >
1.2691124229 -1.2818564334 -0.6244113736 1.0811246485 >
-1.2818580301
CT 2 -1.9404814495 0.6548696684 -1.1338918507
3.3393969849 2.9912424785 4.4704041330 -0.7329850152 >
1.2691474357 -1.2818543967 -0.6244356019 1.0811843891 >
-1.2818448668
CT 3 1.9404347040 1.3094379269 0.0002001481
3.3392836675 5.2107472286 2.2509086408 1.4655228567 >
0.0002240009 0.0004524239 1.2484381025 0.0001908169 >
0.0004524019
CT 4 1.9404622213 -0.6545386233 -1.1340909752
3.3393411364 2.9904769781 4.4711463558 -0.7326007612 >
-1.2693364790 1.2814039137 -0.6240808509 -1.0813155102 >
1.2814055932
CT 5 0.0000051187 0.0000020653 -0.0000000064
7.1251026091 1.8484397429 1.8484294387 0.0000210238 >
0.0000000117 -0.0000000009 0.0000374674 0.0000000031 >
-0.0000000014
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
3.3393605452 5.2108472357 2.2509292595 1.4655922264 >
0.0002238135 0.0004520174 1.2485218783 0.0001906620 >
0.0004520354
CT 7 -1.9404814302 0.6545233275 1.1340918154
3.3393969189 2.9904596630 4.4711870100 -0.7325973256 >
-1.2693712258 1.2814024803 -0.6241053400 -1.0813750286 >
1.2813928721
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 0.233223I A.U.
3.0602406719 2.7635020270 4.0465359955 -0.6327678310 >
1.0955887771 -1.1119378665 -0.5345691216 0.9255685048 >
-1.1119381065
CT 2 -1.9404814495 0.6548696684 -1.1338918507
3.0602901476 2.7634827687 4.0465691228 -0.6327656124 >
1.0956190395 -1.1119320991 -0.5345883877 0.9256183687 >
-1.1119251651
CT 3 1.9404347040 1.3094379269 0.0002001481
3.0601891513 4.6887798953 2.1212885639 1.2651424805 >
0.0001933701 0.0003924514 1.0688069608 0.0001633621 >
0.0003924340
CT 4 1.9404622213 -0.6545386233 -1.1340909752
3.0602406974 2.7628222281 4.0472157081 -0.6324329128 >
-1.0957821955 1.1115453402 -0.5342861547 -0.9257319069 >
1.1115456452
CT 5 0.0000051187 0.0000020653 -0.0000000064
6.3401021883 1.7183011925 1.7182949546 0.0000173388 >
0.0000000090 -0.0000000011 0.0000292939 0.0000000007 >
-0.0000000015
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
3.0602568210 4.6888548020 2.1213051596 1.2652005795 >
0.0001932148 0.0003920986 1.0688761807 0.0001632276 >
0.0003921130
CT 7 -1.9404814302 0.6545233275 1.1340918154
3.0602900951 2.7628037178 4.0472482224 -0.6324309249 >
-1.0958122361 1.1115400807 -0.5343056469 -0.9257815771 >
1.1115330850
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 0.385897I A.U.
2.5261938585 2.3190874448 3.2662908981 -0.4595089475 >
0.7956058891 -0.8208938907 -0.3868296370 0.6697679310 >
-0.8208933450
CT 2 -1.9404814495 0.6548696684 -1.1338918507
2.5262314905 2.3190694695 3.2663119374 -0.4595087112 >
0.7956277078 -0.8208857692 -0.3868418152 0.6698018952 >
-0.8208820031
CT 3 1.9404347040 1.3094379269 0.0002001481
2.5261546904 3.7404331816 1.8449702914 0.9187325118 >
0.0001404194 0.0002897284 0.7734177626 0.0001182147 >
0.0002897176
CT 4 1.9404622213 -0.6545386233 -1.1340909752
2.5261938813 2.3185855858 3.2667927002 -0.4592657416 >
-0.7957463433 0.8206041170 -0.3866248736 -0.6698861763 >
0.8206036103
CT 5 0.0000051187 0.0000020653 -0.0000000064
4.9436013205 1.4712188390 1.4712176496 0.0000119317 >
0.0000000052 -0.0000000011 0.0000187069 -0.0000000012 >
-0.0000000014
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
2.5262055741 3.7404750641 1.8449805766 0.9187719016 >
0.0001403144 0.0002894681 0.7734643645 0.0001181147 >
0.0002894773
CT 7 -1.9404814302 0.6545233275 1.1340918154
2.5262314583 2.3185681518 3.2668132846 -0.4592656568 >
-0.7957680115 0.8205963507 -0.3866372179 -0.6699199963 >
0.8205925475
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 0.649114I A.U.
1.7284159062 1.6318094106 2.1662086719 -0.2478840857 >
0.4291944531 -0.4631377090 -0.2142416071 0.3709447702 >
-0.4631377502
CT 2 -1.9404814495 0.6548696684 -1.1338918507
1.7284374478 1.6317972470 2.1662180279 -0.2478850923 >
0.4292058399 -0.4631317242 -0.2142473392 0.3709614023 >
-0.4631302341
CT 3 1.9404347040 1.3094379269 0.0002001481
1.7283942059 2.4337145966 1.3643192440 0.4956155380 >
0.0000757482 0.0001634604 0.4283491441 0.0000654733 >
0.0001634559
CT 4 1.9404622213 -0.6545386233 -1.1340909752
1.7284159208 1.6315262730 2.1664917825 -0.2477528920 >
-0.4292702183 0.4629742303 -0.2141282022 -0.3710102610 >
0.4629742866
CT 5 0.0000051187 0.0000020653 -0.0000000064
3.0974457446 1.0865747082 1.0865764359 0.0000064405 >
0.0000000021 -0.0000000007 0.0000099471 -0.0000000008 >
-0.0000000010
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
1.7284228626 2.4337300804 1.3643231865 0.4956339724 >
0.0000756955 0.0001633143 0.4283719930 0.0000654159 >
0.0001633183
CT 7 -1.9404814302 0.6545233275 1.1340918154
1.7284374348 1.6315144046 2.1665008816 -0.2477539701 >
-0.4292815318 0.4629684306 -0.2141340256 -0.3710268111 >
0.4629669262
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 1.153904I A.U.
0.8812234586 0.8629080181 1.0684969298 -0.0874995202 >
0.1515001341 -0.1781733173 -0.0816817962 0.1414272423 >
-0.1781739224
CT 2 -1.9404814495 0.6548696684 -1.1338918507
0.8812313148 0.8629029464 1.0684995333 -0.0875003277 >
0.1515037467 -0.1781713032 -0.0816839292 0.1414324929 >
-0.1781707752
CT 3 1.9404347040 1.3094379269 0.0002001481
0.8812158390 1.1714087566 0.7600026045 0.1749462507 >
0.0000267380 0.0000628843 0.1633129356 0.0000249629 >
0.0000628833
CT 4 1.9404622213 -0.6545386233 -1.1340909752
0.8812234640 0.8627990948 1.0686058447 -0.0874532124 >
-0.1515268766 0.1781104286 -0.0816385611 -0.1414522118 >
0.1781110367
CT 5 0.0000051187 0.0000020653 -0.0000000064
1.4206620709 0.6231854747 0.6231869605 0.0000025595 >
0.0000000006 -0.0000000002 0.0000044845 0.0000000002 >
-0.0000000004
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
0.8812261373 1.1714125766 0.7600031714 0.1749511660 >
0.0000267199 0.0000628292 0.1633204662 0.0000249408 >
0.0000628301
CT 7 -1.9404814302 0.6545233275 1.1340918154
0.8812313120 0.8627941307 1.0686083509 -0.0874540413 >
-0.1515304665 0.1781084788 -0.0816407262 -0.1414574310 >
0.1781079482
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 2.307592I A.U.
0.2960850615 0.2988316216 0.3474758313 -0.0185006943 >
0.0320330343 -0.0421570790 -0.0190935946 0.0330597490 >
-0.0421574470
CT 2 -1.9404814495 0.6548696684 -1.1338918507
0.2960866062 0.2988304921 0.3474762447 -0.0185009228 >
0.0320335152 -0.0421569455 -0.0190942036 0.0330606844 >
-0.0421567693
CT 3 1.9404347040 1.3094379269 0.0002001481
0.2960835215 0.3718252594 0.2744836551 0.0369906735 >
0.0000056536 0.0000148788 0.0381756192 0.0000058354 >
0.0000148787
CT 4 1.9404622213 -0.6545386233 -1.1340909752
0.2960850625 0.2988058502 0.3475016011 -0.0184909037 >
-0.0320386881 0.0421421998 -0.0190834888 -0.0330655859 >
0.0421425678
CT 5 0.0000051187 0.0000020653 -0.0000000064
0.4318893042 0.2389225855 0.2389231321 0.0000006674 >
0.0000000001 0.0000000000 0.0000014427 0.0000000003 >
-0.0000000001
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
0.2960855056 0.3718261515 0.2744834803 0.0369911566 >
0.0000056496 0.0000148662 0.0381771702 0.0000058302 >
0.0000148662
CT 7 -1.9404814302 0.6545233275 1.1340918154
0.2960866061 0.2988047442 0.3475019924 -0.0184911355 >
-0.0320391653 0.0421420797 -0.0190841041 -0.0330665140 >
0.0421419036
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W= 5.957643I A.U.
0.0517310052 0.0528331038 0.0590617024 -0.0021608202 >
0.0037413877 -0.0053978948 -0.0023952591 0.0041473410 >
-0.0053979725
CT 2 -1.9404814495 0.6548696684 -1.1338918507
0.0517311416 0.0528329855 0.0590617344 -0.0021608444 >
0.0037413806 -0.0053979492 -0.0023953590 0.0041474189 >
-0.0053979146
CT 3 1.9404347040 1.3094379269 0.0002001481
0.0517308434 0.0621794100 0.0497155556 0.0043204723 >
0.0000006604 0.0000019051 0.0047891198 0.0000007321 >
0.0000019051
CT 4 1.9404622213 -0.6545386233 -1.1340909752
0.0517310054 0.0528298040 0.0590650020 -0.0021596768 >
-0.0037420480 0.0053959897 -0.0023939914 -0.0041480732 >
0.0053960674
CT 5 0.0000051187 0.0000020653 -0.0000000064
0.0710096374 0.0459159097 0.0459160163 0.0000000936 >
0.0000000000 0.0000000000 0.0000002466 0.0000000001 >
0.0000000000
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
0.0517310005 0.0621795759 0.0497154678 0.0043204400 >
0.0000006599 0.0000019036 0.0047892983 0.0000007314 >
0.0000019035
CT 7 -1.9404814302 0.6545233275 1.1340918154
0.0517311416 0.0528296885 0.0590650313 -0.0021597012 >
-0.0037420407 0.0053960456 -0.0023940919 -0.0041481502 >
0.0053960111
CT 1 1.9404621988 -0.6548852989 1.1338908313 -- FOR W=32.239080I A.U.
0.0018597807 0.0019009556 0.0021011877 -0.0000682717 >
0.0001182108 -0.0001735263 -0.0000773436 0.0001339195 >
-0.0001735292
CT 2 -1.9404814495 0.6548696684 -1.1338918507
0.0018597845 0.0019009519 0.0021011883 -0.0000682725 >
0.0001182097 -0.0001735291 -0.0000773472 0.0001339216 >
-0.0001735278
CT 3 1.9404347040 1.3094379269 0.0002001481
0.0018597759 0.0022014121 0.0018007357 0.0001365078 >
0.0000000209 0.0000000612 0.0001546429 0.0000000236 >
0.0000000612
CT 4 1.9404622213 -0.6545386233 -1.1340909752
0.0018597808 0.0019008495 0.0021012938 -0.0000682356 >
-0.0001182316 0.0001734651 -0.0000773027 -0.0001339432 >
0.0001734680
CT 5 0.0000051187 0.0000020653 -0.0000000064
0.0025269992 0.0017125343 0.0017125385 0.0000000030 >
0.0000000000 0.0000000000 0.0000000086 0.0000000000 >
0.0000000000
CT 6 -1.9404544554 -1.3094270293 -0.0001999665
0.0018597795 0.0022014179 0.0018007315 0.0001365058 >
0.0000000208 0.0000000612 0.0001546486 0.0000000236 >
0.0000000612
CT 7 -1.9404814302 0.6545233275 1.1340918154
0.0018597845 0.0019008460 0.0021012943 -0.0000682364 >
-0.0001182305 0.0001734679 -0.0000773063 -0.0001339452 >
0.0001734666
STOP
PROJECTION BASIS SET
A01C -1.4411329408 0.0000011573 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
A02C 1.4411464707 0.0000038016 0.0000000000 4.0
S 6
17 4563.2400000000 0.77820176
18 682.0240000000 1.44869481
19 154.9730000000 2.38308933
20 44.4553000000 3.20008901
21 13.0290000000 3.01300444
22 1.8277300000 0.24759863
L 3
23 20.9642000000 0.80062852 2.57359222
24 4.8033100000 2.12741989 2.40824822
25 1.4593300000 -0.00286791 1.86528133
L 1
26 0.4834560000 0.41321665 0.57462733
L 1
27 0.1455850000 0.16797613 0.12818461
L 1
28 0.0438000000 0.06823633 0.02856161
D 1
29 2.5040000000 8.20388425
D 1
30 0.6260000000 0.72512777
D 1
31 0.1565000000 0.06409285
F 1
32 0.8000000000 0.89105994
A03H -2.1825356915 -1.9101206026 -0.0002917006 1.0
S 3
33 33.8650000000 0.25506932
34 5.0947900000 0.46010866
35 1.1587900000 0.67832145
S 1
36 0.3258400000 0.30737135
S 1
37 0.1027410000 0.12933556
S 1
38 0.0360000000 0.05890294
P 1
39 1.5000000000 2.36621477
P 1
40 0.3750000000 0.41829163
A04H -2.1825835705 0.9552806617 -1.6540594441 1.0
S 3
41 33.8650000000 0.25506932
42 5.0947900000 0.46010866
43 1.1587900000 0.67832145
S 1
44 0.3258400000 0.30737135
S 1
45 0.1027410000 0.12933556
S 1
46 0.0360000000 0.05890294
P 1
47 1.5000000000 2.36621477
P 1
48 0.3750000000 0.41829163
A05H -2.1825835350 0.9547754504 1.6543511356 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
A06H 2.1824766969 1.9101449389 0.0002919619 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
A07H 2.1825325215 -0.9548168855 -1.6543498050 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
A08H 2.1825324811 -0.9553226083 1.6540578418 1.0
S 3
73 33.8650000000 0.25506932
74 5.0947900000 0.46010866
75 1.1587900000 0.67832145
S 1
76 0.3258400000 0.30737135
S 1
77 0.1027410000 0.12933556
S 1
78 0.0360000000 0.05890294
P 1
79 1.5000000000 2.36621477
P 1
80 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 7 150
1 1 3.77711380E-03 7.24950769E-03-1.12123206E-02-1.32139517E-04 2.28808167E-04
1 2-1.95070378E-02-1.57905850E-02-6.70378030E-04 1.16077983E-03 1.17258366E-02
1 3 1.02155674E-03 8.22283963E-03-1.42381800E-02 2.02094437E-03-3.34235624E-03
1 4 3.38213552E-03-5.85681640E-03 5.64117022E-04 1.84706714E-04 5.10595605E-04
1 5-6.29562630E-04 1.09006160E-03-3.26102127E-04 3.43700323E-03-8.94135281E-04
1 6 1.35993023E-03-6.12195670E-03 1.06000327E-02-2.25561152E-03 9.96703663E-03
1 7 6.16475134E-03 5.69504942E-03-1.42422686E-03 2.46598510E-03 4.69850176E-04
1 8-3.38713710E-04 8.15188027E-04-9.52022486E-04-1.51871157E-03 2.62959206E-03
1 9-1.65279919E-04-4.25520738E-04-3.84432207E-04-1.10223734E-04 2.19316346E-04
1 10-5.03096585E-02-8.93442297E-02 5.71429482E-02-7.92142488E-02 1.37155577E-01
1 11 2.19251757E-01 8.36258367E-02-1.17167006E-01 2.02868938E-01 1.42749152E-01
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6 30-3.99352048E-05 6.88592197E-05-7.23924273E-04-5.04532630E-04 5.56185492E-04
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7 2-2.19250715E-01 8.36275924E-02-1.17104160E-01-2.02904337E-01-1.42751167E-01
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7 4-1.60597024E-03-2.78198616E-03 6.33381476E-03 5.56763656E-03 2.02458479E-03
7 5 1.61023130E-03 2.79007339E-03-3.54037716E-03 1.94050232E-02 1.43781765E-02
7 6-3.47514089E-03 8.03985966E-03 1.39307846E-02-1.78396681E-02 3.55245420E-02
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7 17-3.38724756E-04 8.14858911E-04 9.51951298E-04-1.51796144E-03-2.63014624E-03
7 18-1.65207932E-04 4.25945156E-04-3.84570205E-04-1.10309011E-04-2.19254755E-04
7 19 8.75363241E-03 2.64162301E-02 1.39252862E-02 1.19184390E-02 1.68716864E-03
7 20-1.50306886E-03-3.47223905E-03 2.45347675E-03-1.61596092E-03-7.28107913E-03
7 21 8.75371727E-03 2.64163492E-02 1.39250113E-02 1.19188829E-02 1.68720044E-03
7 22-2.25458713E-03-3.03847144E-03 2.45351587E-03-5.49608773E-03-5.04176207E-03
7 23-1.93617434E-01-2.71292138E-01-8.81313188E-02-1.70639700E-02-4.62731799E-03
7 24 5.77864441E-03 1.00128446E-02-5.32639303E-03 6.21381562E-03 1.07670818E-02
7 25 4.84491105E-03 8.28240357E-03 1.30334619E-02-2.98483278E-04-2.32626713E-05
7 26 7.95859926E-05 1.34776974E-07-7.23811915E-04 7.34136383E-04 1.58797504E-04
7 27-9.47878408E-03-2.45833810E-02-2.15297223E-02 1.23488956E-03-8.53890053E-04
7 28 6.23631039E-05 1.08052056E-04-1.30729970E-03-4.26279299E-04-7.38499437E-04
7 29 4.84489201E-03 8.28199221E-03 1.30332335E-02-2.98685441E-04-2.32591762E-05
7 30-3.96980495E-05 6.90108217E-05-7.23814685E-04-2.29784605E-04 7.15173166E-04
FOCK MATRIX ELEMENTS
-0.6443569212 0.0358768862 -0.6443545170 0.1010771607 >
0.0191490330 -0.6443566442 0.1010811470 0.0191488750 >
-0.1010771634 -0.6443569217 0.0981703559 0.0981681600 >
-0.0981737085 -0.0981703539 -0.6804313586 0.0191492825 >
0.1010816286 0.0358775211 -0.0191492725 -0.0981703341 >
-0.6443513450 0.0191488664 0.1010806145 -0.0191490428 >
0.0358768864 -0.0981681617 -0.1010816269 -0.6443545179
LMO CENTROIDS
CT1 1.9404621988 -0.6548852989 1.1338908313
CT2 -1.9404814495 0.6548696684 -1.1338918507
CT3 1.9404347040 1.3094379269 0.0002001481
CT4 1.9404622213 -0.6545386233 -1.1340909752
CT5 0.0000051187 0.0000020653 -0.0000000064
CT6 -1.9404544554 -1.3094270293 -0.0001999665
CT7 -1.9404814302 0.6545233275 1.1340918154
STOP
CANONVEC 9 150
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1 8-4.51004882E-04 1.59673736E-04-7.31522290E-08-7.22518080E-09 0.00000000E+00
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48 28-2.04654411E-02-3.54780368E-02 8.25360536E-02 9.97104882E-02 1.72885292E-01
48 29-5.44014936E-02 2.43915643E-01 4.23838706E-01 1.58371132E-01 5.52617326E-02
48 30-2.04760721E-02 3.54715266E-02 8.25368847E-02 9.97619821E-02-1.72853226E-01
49 1-1.42581626E+00 1.13780978E+00 6.98819758E-03-2.68999208E-07 1.43605079E-10
49 2 2.76254530E+00 6.33861116E-03 1.76545303E-06-6.35011501E-10 3.06371503E-01
49 3-2.09400674E-02 9.15006803E-07 5.34065728E-10-2.07675532E-02 5.24688132E-03
49 4 2.81293490E-07-6.69343788E-11-7.50434925E-01-7.66474240E-01-7.66474474E-01
49 5 1.12563407E-07-5.05193647E-11-2.01033251E-10-7.92650575E-01-7.41660214E-01
49 6-7.41658490E-01-7.36621837E-07 3.73911857E-10 7.93892485E-10-7.57480517E-02
49 7-5.71494266E-02-5.71477457E-02-2.31758266E-07-4.03946295E-11 1.94418368E-10
49 8-1.24062752E-02-3.02153823E-02 1.38429646E-05 6.86056939E-07-2.38733167E-10
49 9-1.88148253E-02-1.85707506E-05-1.88165701E-02 4.05349280E-02 4.67367323E-10
49 10-1.42583119E+00 1.13782205E+00-6.98726168E-03 2.70807388E-07 2.65532963E-10
49 11 2.76256964E+00-6.34086309E-03-1.56305309E-06-1.50368902E-09 3.06374129E-01
49 12 2.09516888E-02 2.17483148E-07 3.36263381E-10-2.07814835E-02-5.24253451E-03
49 13 8.40951477E-07 2.16940514E-10-7.50440956E-01-7.66483251E-01-7.66482553E-01
49 14 1.21486653E-07 1.01054522E-10 1.66546423E-10-7.92667934E-01-7.41659659E-01
49 15-7.41663206E-01-7.06911311E-07-7.92494991E-10-6.01443216E-10-7.57569632E-02
49 16-5.71528746E-02-5.71546314E-02 1.35849150E-07-7.05732357E-11-2.14325896E-10
49 17 1.24122688E-02 3.02193053E-02-1.38545343E-05-7.81937878E-07-5.18798823E-10
49 18 1.88168559E-02 1.85905698E-05 1.88164505E-02-4.05398548E-02 2.16593924E-10
49 19-1.91579183E-02-4.43299682E-02 2.25788510E-02 3.00082655E-03-1.85127272E-02
49 20-3.27601380E-02-5.00273942E-06-7.04706743E-04-1.59540898E-03-2.43484530E-07
49 21-1.91581332E-02-4.43319171E-02 2.25773288E-02 3.00080336E-03-1.85134586E-02
49 22 1.63837146E-02-2.83685478E-02-7.05220141E-04 7.98300980E-04-1.38190118E-03
49 23-1.91581338E-02-4.43319179E-02 2.25773285E-02 3.00080357E-03-1.85134584E-02
49 24 1.63750504E-02 2.83735509E-02-7.05220081E-04 7.97878728E-04 1.38214495E-03
49 25-1.91618055E-02-4.43370129E-02 2.25803188E-02 2.99939623E-03 1.85132765E-02
49 26 3.27634451E-02 5.00797698E-06 7.04904415E-04 1.59737676E-03 2.44371890E-07
49 27-1.91603864E-02-4.43361414E-02 2.25807853E-02 3.00097970E-03 1.85136087E-02
49 28-1.63768752E-02-2.83749711E-02 7.05288494E-04-7.98239290E-04-1.38385353E-03
49 29-1.91603870E-02-4.43361420E-02 2.25807853E-02 3.00097950E-03 1.85136084E-02
49 30-1.63855499E-02 2.83699638E-02 7.05288381E-04-7.98662002E-04 1.38360929E-03
50 1 1.43145283E+00-1.16468946E+00-2.21790435E-02-3.50815883E-07-1.66058396E-10
50 2-2.69878069E+00 1.07339371E-01 1.53166967E-06 5.58616195E-10-6.37146881E-01
50 3-2.01495166E-01-1.78019402E-06-1.79436289E-10 1.02411757E-01 3.83012745E-02
50 4-1.24525189E-06-1.07931693E-09 7.84543596E-01 7.41908676E-01 7.41909505E-01
50 5-2.95696445E-07 1.99126348E-10-1.82281396E-10 5.03202459E-01 7.41439268E-01
50 6 7.41434832E-01 1.70155287E-06-1.00058227E-09 8.50961169E-10 1.45843013E-02
50 7 7.47529621E-02 7.47509203E-02-2.07456983E-08-6.97341980E-10 2.62263370E-10
50 8-2.84529143E-01 2.45511506E-02-1.12479355E-05-1.84028082E-06 4.87173631E-10
50 9 6.63319917E-03 1.50905087E-05 6.63688137E-03-3.29410266E-02-1.04774226E-09
50 10-1.43143755E+00 1.16467460E+00-2.21783464E-02-1.70666827E-07 1.14662900E-10
50 11 2.69876524E+00 1.07335893E-01 1.02820884E-06-4.28896695E-10 6.37132695E-01
50 12-2.01503134E-01-1.54565116E-06-6.62386545E-10-1.02410215E-01 3.83033097E-02
50 13 6.76787188E-07 1.04269043E-09-7.84537580E-01-7.41903870E-01-7.41903810E-01
50 14 4.05810553E-07 3.85628093E-10-3.89227545E-11-5.03202726E-01-7.41433849E-01
50 15-7.41434364E-01-2.04233949E-06-2.05033545E-09 2.04955398E-10-1.45816558E-02
50 16-7.47515414E-02-7.47503365E-02-1.31582431E-06-1.06194817E-09-2.57961054E-10
50 17-2.84529672E-01 2.45507948E-02-1.12591769E-05-2.04593797E-06-1.16725420E-09
50 18 6.63238991E-03 1.51051042E-05 6.63386737E-03-3.29400666E-02 2.41279292E-10
50 19 1.67039338E-02 6.82442334E-02-2.53993359E-02 7.03398946E-03 5.11326114E-03
50 20 3.38892700E-02 5.17548596E-06 2.89496559E-03 1.47765745E-02 2.25648286E-06
50 21 1.67069260E-02 6.82474915E-02-2.53981618E-02 7.03575170E-03 5.11497889E-03
50 22-1.69497843E-02 2.93481648E-02 2.89561008E-03-7.39057367E-03 1.27961538E-02
50 23 1.67069249E-02 6.82474901E-02-2.53981618E-02 7.03575286E-03 5.11497779E-03
50 24-1.69408198E-02-2.93533396E-02 2.89560996E-03-7.38666483E-03-1.27984103E-02
50 25-1.67035845E-02-6.82398468E-02 2.54000996E-02-7.03611645E-03 5.11078690E-03
50 26 3.38889889E-02 5.17970487E-06 2.89580593E-03 1.47750808E-02 2.25848190E-06
50 27-1.67052028E-02-6.82424484E-02 2.53988804E-02-7.03542645E-03 5.11242874E-03
50 28-1.69408551E-02-2.93520461E-02 2.89579956E-03-7.38574488E-03-1.27968572E-02
50 29-1.67052013E-02-6.82424462E-02 2.53988808E-02-7.03542782E-03 5.11242746E-03
50 30-1.69498271E-02 2.93468649E-02 2.89579934E-03-7.38965620E-03 1.27945984E-02
CANONFOK
-11.2076065308 -11.2069954103 -1.0194830931 -0.8440938986 >
-0.5983022331 -0.5983005957 -0.5098842172 -0.4882491062 >
-0.4882490817 0.0423120476 0.0584404708 0.0672004180 >
0.0672005121 0.0977676844 0.0977679532 0.1390180991 >
0.1449111409 0.1449119990 0.1739179857 0.1851471755 >
0.1978056969 0.1978057996 0.2033550418 0.2925619465 >
0.2925632795 0.3178921111 0.3178925455 0.3499743923 >
0.4012140518 0.4371303539 0.4619289401 0.4619304074 >
0.4804664667 0.4804667064 0.4837698151 0.5127200719 >
0.5127205021 0.6258605121 0.6377846194 0.6928811790 >
0.6928814772 0.8049670358 0.8136506118 0.8136518110 >
0.8216431789 0.8216439942 0.8789012215 0.8950102715 >
0.9429154340 0.9429228131 0.9670789783 1.0334888519 >
1.0465009840 1.0557942577 1.0557993419 1.1081632431 >
1.2633254650 1.2633258826 1.3354466271 1.3354469880 >
1.3501338181 1.3501480605 1.3643896779 1.4045577272 >
1.4045602117 1.4458824371 1.5424329671 1.5424402577 >
1.5657284441 1.5657289163 1.5914438306 1.6032906396 >
1.7450356430 1.8562031971 1.9654777598 1.9654838474 >
2.1324882375 2.2121303115 2.2121374107 2.4183958329 >
2.4347643854 2.4347682066 2.4615100263 2.4615153886 >
2.8887532071 2.8887543215 3.0589715129 3.0979371640 >
3.2091067080 3.2091163238 3.2295816091 3.2854231427 >
3.2854377510 3.3189582467 3.4712714077 3.4712774094 >
3.5064168886 3.5878347054 3.6150876586 3.6179942593 >
3.6179982841 3.7249330856 3.7497403759 3.8843204490 >
3.8843240291 4.0888773645 4.0888883341 4.2965077136 >
4.3239585149 4.3239852249 4.4305896149 4.6247838114 >
4.6412289535 4.6412349287 4.6790923758 4.6790983928 >
4.7535410518 4.8235758991 4.9007862949 4.9528424425 >
4.9528826208 4.9960911633 4.9961049654 5.8036999096 >
6.0752084037 6.1676716625 6.1676957976 6.1895767612 >
6.1895770556 6.3454731644 7.6100818447 7.6100839173 >
7.7735986131 7.7736117388 8.1442409343 8.2333815398 >
8.2333819866 8.6477275613 8.6477397051 8.9570705989 >
9.4563750935 9.6782937228 10.0672141998 10.0672374266 >
10.3324490027 10.5263906825 10.5263952580 10.5299512185 >
30.2435270274 30.4069948280
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C 1.000000000 2.120397493
A02C 1.000000000 2.117817932
A03H 1.000000000 1.703403736
A04H 1.000000000 1.711356580
A05H 1.000000000 1.711161803
A06H 1.000000000 1.708001731
A07H 1.000000000 1.710224471
A08H 1.000000000 1.710265247
BO21 1.000000000 1.500000000
BO31 1.000000000 1.528045312
BO41 1.000000000 1.540695895
BO51 1.000000000 1.541490013
BO62 1.000000000 1.560317993
BO72 1.000000000 1.525294541
BO82 1.000000000 1.525472175
STOP
SCREEN (FROM VDWSCL= 0.700)
A01C 1.000000000 2.300805264
A02C 1.000000000 2.255976184
A03H 1.000000000 1.197122396
A04H 1.000000000 1.131064091
A05H 1.000000000 1.130097373
A06H 1.000000000 1.171763695
A07H 1.000000000 1.139102445
A08H 1.000000000 1.140067269
BO21 1.000000000 10.000000000
BO31 1.000000000 0.422245079
BO41 1.000000000 0.477081203
BO51 1.000000000 0.477582503
BO62 1.000000000 0.449706658
BO72 1.000000000 0.464735794
BO82 1.000000000 0.464227782
STOP
$END
|