/usr/share/psi/efpfrag/aceticacid-hb.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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Acetic acid, H-bond monomer, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01C1 -0.0841653271 0.1480454251 0.0010140587 12.0000000 6.0
A02O2 -1.1388037083 2.2080625080 -0.0002060694 15.9949100 8.0
A03O3 -1.2915849952 -2.0422117193 0.0000407761 15.9949100 8.0
A04H4 -3.1422184508 -1.7162608979 -0.0033634695 1.0078250 1.0
A05C5 2.7288440390 -0.1588717766 0.0001481563 12.0000000 6.0
A06H6 3.6298472222 1.6785557178 0.0361827503 1.0078250 1.0
A07H7 3.2963027764 -1.2671131937 1.6346082257 1.0078250 1.0
A08H8 3.2983536064 -1.1984458041 -1.6786424772 1.0078250 1.0
BO21 -0.6114845177 1.1780539665 0.0004039947 0.0000000 0.0
BO31 -0.6878751612 -0.9470831471 0.0005274174 0.0000000 0.0
BO43 -2.2169017230 -1.8792363086 -0.0016613467 0.0000000 0.0
BO51 1.3223393559 -0.0054131757 0.0005811075 0.0000000 0.0
BO65 3.1793456306 0.7598419706 0.0181654533 0.0000000 0.0
BO75 3.0125734077 -0.7129924851 0.8173781910 0.0000000 0.0
BO85 3.0135988227 -0.6786587903 -0.8392471605 0.0000000 0.0
STOP
MONOPOLES
A01C1 -4.6166840750 6.00000
A02O2 -8.4237713526 8.00000
A03O3 -8.5477313155 8.00000
A04H4 -0.3187132346 1.00000
A05C5 -6.0270490787 6.00000
A06H6 -0.7149094565 1.00000
A07H7 -0.7285038632 1.00000
A08H8 -0.7251788609 1.00000
BO21 -0.7008261595 0.00000
BO31 -0.1698128792 0.00000
BO43 -0.3464674360 0.00000
BO51 0.2897843430 0.00000
BO65 -0.3434012752 0.00000
BO75 -0.3252887644 0.00000
BO85 -0.3014465918 0.00000
STOP
DIPOLES
A01C1 -1.1347850159 0.0219391708 -0.0020285472
A02O2 0.2990593188 -0.3227685031 0.0022324254
A03O3 -0.1278740632 0.1959023414 0.0014933689
A04H4 -0.0103755267 -0.0161913136 -0.0000306406
A05C5 0.2135590212 -0.0458708699 -0.0010733615
A06H6 0.0183615454 0.0384243175 0.0007033167
A07H7 0.0163120131 -0.0189038431 0.0331487487
A08H8 0.0154027390 -0.0166077266 -0.0328441095
BO21 0.0194276407 0.1956381681 -0.0010831786
BO31 0.1488608639 -0.1025849312 -0.0020906652
BO43 0.3212932089 -0.0556322923 0.0005005814
BO51 0.3111801915 0.0760608997 0.0004045198
BO65 -0.1028882500 -0.2071820114 -0.0040064991
BO75 -0.0474400036 0.1450342622 -0.1976403518
BO85 -0.0391265068 0.1221934718 0.2272556150
STOP
QUADRUPOLES
A01C1 -3.9113172831 -3.4842417978 -3.4976834405 0.0747226536 >
-0.0007028651 -0.0012837905
A02O2 -4.6694447605 -4.1787077641 -4.4575620220 -0.4031010634 >
0.0004462554 -0.0010405743
A03O3 -4.2576337477 -4.4543586415 -4.9315284665 0.1719557958 >
0.0013892321 0.0006467532
A04H4 -0.1758132349 -0.1854606220 -0.1718151090 -0.0077606223 >
-0.0000124891 -0.0000225183
A05C5 -5.2759565016 -5.3839183174 -5.3237648922 -0.0260060730 >
-0.0004671147 -0.0018413950
A06H6 -0.4225236878 -0.4182920783 -0.4256025843 0.0024372393 >
0.0000662741 0.0001572723
A07H7 -0.4440526249 -0.4396842397 -0.4386780480 -0.0002783986 >
-0.0000504690 -0.0046452452
A08H8 -0.4366268486 -0.4325880631 -0.4306907500 -0.0005414772 >
-0.0003229041 0.0049129016
BO21 -0.0988280500 -0.1002900198 -0.6629099965 -0.2570436047 >
0.0012809960 -0.0015920311
BO31 0.6612701045 0.4232809475 0.3670685805 0.0543231344 >
0.0006566330 0.0010691816
BO43 -0.1167089951 -0.0828549138 -0.0835778232 0.0137345830 >
-0.0000833828 0.0000403884
BO51 2.4175825982 2.9079803388 2.8256829193 0.0355886436 >
-0.0004795555 0.0008090471
BO65 -0.2670140601 -0.2701456498 -0.2726396317 -0.0031740362 >
-0.0000197618 0.0000442875
BO75 -0.2587432186 -0.2405966937 -0.2594430385 0.0104244682 >
-0.0005927243 -0.0018649614
BO85 -0.2231009972 -0.1994670974 -0.2083886304 0.0059066548 >
0.0071228151 -0.0100772662
STOP
OCTUPOLES
A01C1 -9.6484731063 0.3823114796 -0.0205752317 0.1607121776 >
-0.0076429387 -2.9758633348 -0.0070162479 -3.0882822643 >
0.1100618839 0.0001629547
A02O2 0.8968221399 -0.5826838099 0.0091699704 -0.1934358955 >
0.0034729529 0.3258434499 0.0031637213 0.2764527840 >
-0.1638523037 0.0000398868
A03O3 -0.2802417503 0.1956262820 0.0075428041 0.0549265044 >
0.0027210247 -0.1311142818 0.0025651536 -0.1259938841 >
0.0571826448 -0.0001002949
A04H4 -0.0475697452 -0.1035040837 -0.0001265290 -0.0340182990 >
-0.0000489865 -0.0219714534 -0.0000664161 -0.0151927141 >
-0.0302538705 -0.0000127778
A05C5 4.2123126378 -0.9801128919 -0.0090390168 -0.3069327169 >
-0.0057468938 1.1951699613 -0.0131530789 1.2467677586 >
-0.1619514920 -0.0008807525
A06H6 0.0055834007 0.0231991034 0.0005952597 0.0093529143 >
0.0001456766 -0.0020713631 -0.0000219479 0.0029341402 >
0.0113776079 -0.0000996348
A07H7 0.0301557678 0.0056790318 0.0273180870 0.0012788974 >
0.0110557654 0.0090522503 0.0076260008 0.0082716817 >
0.0062023439 0.0013499076
A08H8 0.0231230046 0.0126547055 -0.0190188746 0.0037718149 >
-0.0084630756 0.0067633813 -0.0053588552 0.0056954303 >
0.0087722247 -0.0014087381
BO21 0.3952087104 0.7736441537 -0.0042796075 0.3499665303 >
-0.0004279716 0.0521365665 -0.0018465534 0.0704485749 >
0.2442906447 0.0007618910
BO31 0.4370927450 -0.3758913913 -0.0103179775 -0.1442481194 >
-0.0036990481 0.1822155890 -0.0035540594 0.1359640553 >
-0.1526187839 -0.0006916059
BO43 0.8161571895 -0.1096336696 0.0009775368 -0.0553292131 >
0.0004531723 0.2515476697 0.0003425211 0.2473366774 >
-0.0372620888 -0.0000416855
BO51 3.2689559251 1.0427993833 0.0253447486 0.3601756444 >
0.0091999681 1.1378979924 0.0104658441 1.1135777346 >
0.3280853721 0.0004131362
BO65 -0.3783969872 -0.7293466192 -0.0139860998 -0.2396865384 >
-0.0046566565 -0.1262500441 -0.0047133303 -0.1239519628 >
-0.2417480798 -0.0000448593
BO75 -0.1455814503 0.5462774563 -0.7209791018 0.1825457025 >
-0.2410166487 -0.0453273254 -0.2400535589 -0.0533245311 >
0.1779857026 0.0008962909
BO85 -0.1058692473 0.4466896163 0.8705492061 0.1495247532 >
0.2875546734 -0.0298181033 0.2922644602 -0.0350120756 >
0.1364107502 -0.0040714570
STOP
POLARIZABLE POINTS
CT1 -2.2460550152 -1.8442503150 -0.0018842921
3.6996621031 0.9817240124 0.7229390425 -0.0996668058 >
0.0052231824 0.0011072462 0.6040196291 0.0043514319 >
-0.0000574387
CT2 -0.7790839258 1.5117274293 0.4727384655
2.0919002305 3.9012232762 2.2714217134 -1.5744171607 >
0.4146652676 -0.8242205293 -1.5724816504 0.2086883860 >
-0.5219874066
CT3 3.0780505793 -0.8927904007 1.0951910594
3.6411932650 3.2686531085 4.5103301915 -0.9002925131 >
1.2928427655 -1.5373764154 -0.7931790061 0.8501776890 >
-1.4429960762
CT4 -0.8861665465 -1.1828135897 -0.0000808071
1.7005293268 2.3378604271 0.4367357326 1.1069908088 >
0.0004078315 -0.0003673525 0.9235329698 0.0008969748 >
0.0003934505
CT5 -1.1184285385 -2.2305829473 -0.4732159611
1.6820912814 2.7471281085 1.9236069103 0.5128222455 >
-0.1008839186 1.0014536400 0.5699515062 -0.2366649126 >
0.5665098558
CT6 1.3148750224 -0.0230661733 0.0018119359
5.8010629318 1.8727476576 1.4701245991 -0.1641684696 >
-0.0052946492 0.0003626987 -0.3282018713 -0.0028142205 >
0.0006146274
CT7 -1.1205037849 -2.2285081817 0.4745917813
1.6791934798 2.7461879332 1.9306899478 0.5173479122 >
0.0978152139 -0.9981608644 0.5763391949 0.2327961228 >
-0.5659562166
CT8 3.3300698757 1.0675989059 0.0245036799
3.6464523604 4.6322118253 2.2462069188 1.6690079154 >
0.0365763606 0.0513231500 1.2821453490 0.0276928489 >
0.0519055864
CT9 -0.7667178918 2.6531474615 0.0002040408
1.4028572610 2.7934815225 1.0585245084 0.4141224753 >
-0.0006799491 -0.0002643697 0.6867735581 -0.0002442744 >
0.0000974667
CT10 3.0777813949 -0.8466852274 -1.1237329346
3.6716258864 3.1606300395 4.6350307872 -0.8617959265 >
-1.3376171609 1.4885718308 -0.7699950508 -0.8820433846 >
1.3929610874
CT11 -0.7778352289 1.5116034228 -0.4720636961
2.0942869629 3.9041558695 2.2695549676 -1.5777849527 >
-0.4182313626 0.8201507671 -1.5778053181 -0.2144382150 >
0.5229783160
CT12 -1.7324828555 2.1350904496 -0.0010561576
3.2855552309 1.4674040717 0.9897764407 -0.3106584784 >
0.0021329331 -0.0006884155 -0.8705079816 0.0018872388 >
-0.0014063230
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 0.002792I A.U.
3.6994885431 0.9816540370 0.7225630164 -0.0997223355 >
0.0053737465 0.0010992168 0.6036067277 0.0043693188 >
-0.0000714096
CT 2 -0.7790839258 1.5117274293 0.4727384655
2.0919437141 3.9012425051 2.2709950580 -1.5749711934 >
0.4153496156 -0.8242533504 -1.5725984757 0.2092499164 >
-0.5217209652
CT 3 3.0780505793 -0.8927904007 1.0951910594
3.6411517273 3.2686318245 4.5105918992 -0.9000856344 >
1.2931357552 -1.5374884865 -0.7931133382 0.8501799192 >
-1.4431152395
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
1.7002751085 2.3360508534 0.4371244846 1.1064878410 >
0.0006507936 -0.0003242701 0.9232797882 0.0008774697 >
0.0002265270
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
1.6821356802 2.7475598214 1.9238361963 0.5124685988 >
-0.1009264951 1.0016653426 0.5704629000 -0.2360975014 >
0.5671148692
CT 6 1.3148750224 -0.0230661733 0.0018119359
5.8001838675 1.8728091605 1.4701439252 -0.1634784702 >
-0.0048559203 0.0006867264 -0.3282442825 -0.0023681910 >
0.0005325726
CT 7 -1.1205037849 -2.2285081817 0.4745917813
1.6792666102 2.7465787061 1.9309898224 0.5168977190 >
0.0983252786 -0.9983643852 0.5768136567 0.2322431856 >
-0.5666330117
CT 8 3.3300698757 1.0675989059 0.0245036799
3.6467450827 4.6330946374 2.2464293773 1.6696793042 >
0.0369276070 0.0514749699 1.2822651243 0.0276028757 >
0.0516173124
CT 9 -0.7667178918 2.6531474615 0.0002040408
1.4029239856 2.7932440256 1.0573321007 0.4135884274 >
-0.0004575769 -0.0001549562 0.6871844091 -0.0001876195 >
0.0000850459
CT 10 3.0777813949 -0.8466852274 -1.1237329346
3.6716083867 3.1606220550 4.6358396257 -0.8615454638 >
-1.3371580479 1.4889394497 -0.7700245454 -0.8821436265 >
1.3933741648
CT 11 -0.7778352289 1.5116034228 -0.4720636961
2.0941647413 3.9037280453 2.2691700014 -1.5781530144 >
-0.4181577611 0.8203964256 -1.5776873040 -0.2150188985 >
0.5229159760
CT 12 -1.7324828555 2.1350904496 -0.0010561576
3.2856588344 1.4678524301 0.9906860976 -0.3099008218 >
0.0024200540 -0.0006916121 -0.8702396324 0.0019249595 >
-0.0013416817
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 0.015107I A.U.
3.6981264891 0.9816086037 0.7224943481 -0.0996942682 >
0.0053716055 0.0010985846 0.6031178176 0.0043677877 >
-0.0000717510
CT 2 -0.7790839258 1.5117274293 0.4727384655
2.0908598740 3.8985863406 2.2701668338 -1.5735733325 >
0.4150060928 -0.8236655678 -1.5711257520 0.2092024420 >
-0.5215340122
CT 3 3.0780505793 -0.8927904007 1.0951910594
3.6396047013 3.2674751143 4.5087581518 -0.8994472957 >
1.2922615039 -1.5365940825 -0.7924965272 0.8496922767 >
-1.4423344673
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
1.6997016171 2.3355556120 0.4371268460 1.1060506309 >
0.0006506647 -0.0003237846 0.9229198785 0.0008769177 >
0.0002261928
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
1.6818059651 2.7461848346 1.9233782300 0.5122073329 >
-0.1009489642 1.0011111287 0.5698775969 -0.2359812183 >
0.5669767608
CT 6 1.3148750224 -0.0230661733 0.0018119359
5.7975238739 1.8723999389 1.4696860175 -0.1634864142 >
-0.0048517691 0.0006872642 -0.3280715803 -0.0023672569 >
0.0005326161
CT 7 -1.1205037849 -2.2285081817 0.4745917813
1.6789384742 2.7452023756 1.9305290852 0.5166344691 >
0.0983492604 -0.9978144571 0.5762242016 0.2321300598 >
-0.5664934830
CT 8 3.3300698757 1.0675989059 0.0245036799
3.6454725276 4.6313818241 2.2458400924 1.6687221522 >
0.0369069915 0.0514482878 1.2815998140 0.0275887088 >
0.0515904013
CT 9 -0.7667178918 2.6531474615 0.0002040408
1.4024638052 2.7924817586 1.0570256775 0.4131252099 >
-0.0004561350 -0.0001536857 0.6866676367 -0.0001871177 >
0.0000853738
CT 10 3.0777813949 -0.8466852274 -1.1237329346
3.6700291726 3.1595205552 4.6339347231 -0.8609304574 >
-1.3362501628 1.4880662373 -0.7694127223 -0.8816335268 >
1.3926184490
CT 11 -0.7778352289 1.5116034228 -0.4720636961
2.0930797272 3.9010686273 2.2683416243 -1.5767539798 >
-0.4178150655 0.8198143734 -1.5762104310 -0.2149659976 >
0.5227248567
CT 12 -1.7324828555 2.1350904496 -0.0010561576
3.2840135409 1.4677033295 0.9906200874 -0.3100754995 >
0.0024182693 -0.0006928030 -0.8698714251 0.0019239644 >
-0.0013403588
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 0.039002I A.U.
3.6901592134 0.9813382476 0.7220917057 -0.0995291468 >
0.0053590819 0.0010948940 0.6002652903 0.0043588342 >
-0.0000737424
CT 2 -0.7790839258 1.5117274293 0.4727384655
2.0845374419 3.8831006845 2.2653272962 -1.5654276800 >
0.4130037605 -0.8202370393 -1.5625437634 0.2089232939 >
-0.5204399984
CT 3 3.0780505793 -0.8927904007 1.0951910594
3.6305656227 3.2607121014 4.4980396302 -0.8957225432 >
1.2871594737 -1.5313705051 -0.7888989524 0.8468454628 >
-1.4377736824
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
1.6963516333 2.3326537061 0.4371381702 1.1034969201 >
0.0006499091 -0.0003209415 0.9208160745 0.0008736934 >
0.0002242414
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
1.6798696661 2.7381611031 1.9206977488 0.5106759177 >
-0.1010794591 0.9978762347 0.5664659961 -0.2353030766 >
0.5661670697
CT 6 1.3148750224 -0.0230661733 0.0018119359
5.7819904484 1.8700021860 1.4670135423 -0.1635300298 >
-0.0048275887 0.0006903416 -0.3270634240 -0.0023618220 >
0.0005328601
CT 7 -1.1205037849 -2.2285081817 0.4745917813
1.6770113999 2.7371708236 1.9278324134 0.5150914303 >
0.0984885564 -0.9946044901 0.5727883680 0.2314703586 >
-0.5656755140
CT 8 3.3300698757 1.0675989059 0.0245036799
3.6380300279 4.6213636049 2.2423907827 1.6631303424 >
0.0367865392 0.0512923601 1.2777121951 0.0275059233 >
0.0514331419
CT 9 -0.7667178918 2.6531474615 0.0002040408
1.3997819560 2.7880199428 1.0552389559 0.4104333581 >
-0.0004477422 -0.0001463291 0.6836548685 -0.0001841938 >
0.0000872657
CT 10 3.0777813949 -0.8466852274 -1.1237329346
3.6608024276 3.1530802050 4.6228005986 -0.8573419176 >
-1.3309519185 1.4829666778 -0.7658445530 -0.8786556199 >
1.3882040769
CT 11 -0.7778352289 1.5116034228 -0.4720636961
2.0867504117 3.8855639924 2.2635012348 -1.5686014282 >
-0.4158174595 0.8164191252 -1.5676042223 -0.2146552446 >
0.5216066572
CT 12 -1.7324828555 2.1350904496 -0.0010561576
3.2744175072 1.4668223655 0.9902270110 -0.3110825303 >
0.0024078922 -0.0006996848 -0.8677158878 0.0019181476 >
-0.0013326548
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 0.077996I A.U.
3.6623460696 0.9803333843 0.7206730376 -0.0989406259 >
0.0053153800 0.0010821072 0.5904040286 0.0043275911 >
-0.0000805951
CT 2 -0.7790839258 1.5117274293 0.4727384655
2.0626954429 3.8297192401 2.2485000866 -1.5374004447 >
0.4061070374 -0.8083958525 -1.5330149890 0.2079301706 >
-0.5166155542
CT 3 3.0780505793 -0.8927904007 1.0951910594
3.5991446361 3.2371435139 4.4607260764 -0.8828406731 >
1.2695048652 -1.5132439232 -0.7764777042 0.8369813910 >
-1.4219355595
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
1.6847167331 2.3224567394 0.4371452415 1.0946303612 >
0.0006473869 -0.0003110166 0.9134911512 0.0008625233 >
0.0002175199
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
1.6730100267 2.7104031800 1.9113185579 0.5052892300 >
-0.1015226893 0.9866750732 0.5547158060 -0.2329627409 >
0.5633164987
CT 6 1.3148750224 -0.0230661733 0.0018119359
5.7281059074 1.8615782242 1.4577619583 -0.1636447473 >
-0.0047446227 0.0007003008 -0.3235709782 -0.0023432204 >
0.0005336071
CT 7 -1.1205037849 -2.2285081817 0.4745917813
1.6701837612 2.7093861698 1.9183969432 0.5096637384 >
0.0989620457 -0.9834884474 0.5609543156 0.2291939368 >
-0.5627965260
CT 8 3.3300698757 1.0675989059 0.0245036799
3.6120648034 4.5864013355 2.2303184602 1.6437028045 >
0.0363679253 0.0507500248 1.2641950046 0.0272180240 >
0.0508862517
CT 9 -0.7667178918 2.6531474615 0.0002040408
1.3905487665 2.7724041750 1.0490752577 0.4012678876 >
-0.0004192057 -0.0001215272 0.6732701630 -0.0001741505 >
0.0000935665
CT 10 3.0777813949 -0.8466852274 -1.1237329346
3.6287345604 3.1306342050 4.5840443453 -0.8449320693 >
-1.3126191644 1.4652738551 -0.7535290092 -0.8683374667 >
1.3728750524
CT 11 -0.7778352289 1.5116034228 -0.4720636961
2.0648839979 3.8321170382 2.2466715542 -1.5405497320 >
-0.4089357466 0.8046910671 -1.5379915279 -0.2135534518 >
0.5176999501
CT 12 -1.7324828555 2.1350904496 -0.0010561576
3.2412849542 1.4636305493 0.9887639911 -0.3144049560 >
0.0023727319 -0.0007226620 -0.8601685385 0.0018978999 >
-0.0013061612
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 0.138651I A.U.
3.5847777263 0.9770398577 0.7166063098 -0.0972106871 >
0.0051936183 0.0010471738 0.5636582869 0.0042405430 >
-0.0000989097
CT 2 -0.7790839258 1.5117274293 0.4727384655
2.0035490783 3.6861249979 2.2020874550 -1.4624084761 >
0.3875979769 -0.7763700353 -1.4540245791 0.2050180429 >
-0.5059077084
CT 3 3.0780505793 -0.8927904007 1.0951910594
3.5125442308 3.1717135618 4.3574617379 -0.8478563196 >
1.2214809261 -1.4635477167 -0.7429151623 0.8100419929 >
-1.3784149649
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
1.6527050483 2.2934749464 0.4369151510 1.0702541598 >
0.0006411175 -0.0002834722 0.8932092737 0.0008320702 >
0.0001995009
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
1.6531037205 2.6349453851 1.8849776255 0.4899654920 >
-0.1026656602 0.9561490227 0.5231920922 -0.2266459065 >
0.5551815118
CT 6 1.3148750224 -0.0230661733 0.0018119359
5.5804355050 1.8376528232 1.4325318734 -0.1636707746 >
-0.0045241995 0.0007222446 -0.3140397635 -0.0022940231 >
0.0005348504
CT 7 -1.1205037849 -2.2285081817 0.4745917813
1.6503651257 2.6338584558 1.8919008877 0.4942226880 >
0.1001858788 -0.9531852198 0.5292024975 0.2230515852 >
-0.5545862285
CT 8 3.3300698757 1.0675989059 0.0245036799
3.5397526041 4.4889685703 2.1963890977 1.5902612449 >
0.0352152991 0.0492533535 1.2269255635 0.0264237415 >
0.0493775217
CT 9 -0.7667178918 2.6531474615 0.0002040408
1.3657532107 2.7285178931 1.0324284632 0.3774712830 >
-0.0003454329 -0.0000589943 0.6453417931 -0.0001473993 >
0.0001088329
CT 10 3.0777813949 -0.8466852274 -1.1237329346
3.5403949889 3.0683047683 4.4768204712 -0.8112372680 >
-1.2627575041 1.4167932504 -0.7202849656 -0.8401598158 >
1.3307586335
CT 11 -0.7778352289 1.5116034228 -0.4720636961
2.0056667676 3.6883460476 2.2002559358 -1.4654867352 >
-0.3904572148 0.7729574326 -1.4587720952 -0.2103512803 >
0.5067796440
CT 12 -1.7324828555 2.1350904496 -0.0010561576
3.1516762843 1.4538068407 0.9839879674 -0.3221893152 >
0.0022824993 -0.0007787761 -0.8389474534 0.0018419394 >
-0.0012354312
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 0.233223I A.U.
3.3942198338 0.9660186599 0.7058780628 -0.0925531811 >
0.0048950173 0.0009650094 0.5021599461 0.0040267510 >
-0.0001390645
CT 2 -0.7790839258 1.5117274293 0.4727384655
1.8677440633 3.3623730284 2.0908005915 -1.2955020780 >
0.3461018051 -0.7032432430 -1.2785867952 0.1971162020 >
-0.4793671424
CT 3 3.0780505793 -0.8927904007 1.0951910594
3.3052917077 3.0124014606 4.1080315984 -0.7671072486 >
1.1101531127 -1.3463449628 -0.6664946422 0.7469370367 >
-1.2751204749
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
1.5760835093 2.2189341681 0.4350020872 1.0119755904 >
0.0006282814 -0.0002182993 0.8441362163 0.0007614283 >
0.0001595953
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
1.5999914957 2.4601774479 1.8190598408 0.4509117403 >
-0.1049831969 0.8850644227 0.4526606442 -0.2122796774 >
0.5341963662
CT 6 1.3148750224 -0.0230661733 0.0018119359
5.2313087054 1.7762910511 1.3732238286 -0.1620981278 >
-0.0040388410 0.0007473807 -0.2917496107 -0.0021852438 >
0.0005330470
CT 7 -1.1205037849 -2.2285081817 0.4745917813
1.5974594713 2.4589464545 1.8256116284 0.4548693426 >
0.1026843475 -0.8825710127 0.4581436048 0.2090905287 >
-0.5334406698
CT 8 3.3300698757 1.0675989059 0.0245036799
3.3623571211 4.2499034619 2.1113235872 1.4632674122 >
0.0324692549 0.0456683215 1.1378250619 0.0245213948 >
0.0457653937
CT 9 -0.7667178918 2.6531474615 0.0002040408
1.3094095639 2.6185144242 0.9941083644 0.3282046609 >
-0.0001945130 0.0000607212 0.5824165593 -0.0000885909 >
0.0001345724
CT 10 3.0777813949 -0.8466852274 -1.1237329346
3.3292369811 2.9164329919 4.2180246861 -0.7335113754 >
-1.1472150511 1.3026012198 -0.6447751184 -0.7741742839 >
1.2308277603
CT 11 -0.7778352289 1.5116034228 -0.4720636961
1.8696755384 3.3641952202 2.0889827789 -1.2983920906 >
-0.3489769031 0.7004262878 -1.2828014558 -0.2018089927 >
0.4798097323
CT 12 -1.7324828555 2.1350904496 -0.0010561576
2.9461000973 1.4243892713 0.9685511290 -0.3334620277 >
0.0020978414 -0.0008749126 -0.7859195202 0.0017079344 >
-0.0010792991
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 0.385897I A.U.
2.9795836944 0.9285932154 0.6782729100 -0.0815490414 >
0.0042463365 0.0007975949 0.3848371438 0.0035581569 >
-0.0002039836
CT 2 -0.7790839258 1.5117274293 0.4727384655
1.6062786612 2.7669964232 1.8578476510 -0.9973449409 >
0.2708801042 -0.5657049265 -0.9683140587 0.1773173422 >
-0.4206771300
CT 3 3.0780505793 -0.8927904007 1.0951910594
2.8737380378 2.6690028342 3.5802772375 -0.6116227341 >
0.8935393346 -1.1114428823 -0.5239123884 0.6210438664 >
-1.0647792522
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
1.4138337912 2.0406765575 0.4256257854 0.8886378180 >
0.0005986679 -0.0000989768 0.7396836395 0.0006259103 >
0.0000920572
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
1.4685413944 2.1184524290 1.6689979972 0.3630631790 >
-0.1080387837 0.7450757647 0.3259397124 -0.1853352763 >
0.4846854604
CT 6 1.3148750224 -0.0230661733 0.0018119359
4.5180154674 1.6308633755 1.2504540740 -0.1522866359 >
-0.0031711109 0.0007162405 -0.2472085985 -0.0019740541 >
0.0005094986
CT 7 -1.1205037849 -2.2285081817 0.4745917813
1.4664220097 2.1170272768 1.6747739681 0.3663629576 >
0.1060791841 -0.7433366567 0.3304101229 0.1829154206 >
-0.4836970583
CT 8 3.3300698757 1.0675989059 0.0245036799
2.9745358606 3.7299764637 1.9170409109 1.2053698347 >
0.0268582703 0.0382631950 0.9542827241 0.0205841718 >
0.0383039233
CT 9 -0.7667178918 2.6531474615 0.0002040408
1.1985573293 2.3677434192 0.9171325248 0.2521943239 >
0.0000267700 0.0002104393 0.4670706279 0.0000124030 >
0.0001530504
CT 10 3.0777813949 -0.8466852274 -1.1237329346
2.8906781857 2.5884518226 3.6713684387 -0.5840630498 >
-0.9226243236 1.0742646783 -0.5046311095 -0.6426903920 >
1.0274690019
CT 11 -0.7778352289 1.5116034228 -0.4720636961
1.6077847074 2.7681071629 1.8561357353 -0.9997871002 >
-0.2735909798 0.5637706106 -0.9715037137 -0.1808923582 >
0.4205273806
CT 12 -1.7324828555 2.1350904496 -0.0010561576
2.5477757876 1.3383022162 0.9211645051 -0.3303936794 >
0.0017948967 -0.0009391614 -0.6677063183 0.0014349722 >
-0.0008082131
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 0.649114I A.U.
2.2369848594 0.8167667445 0.6086604118 -0.0627047707 >
0.0030867826 0.0005187120 0.2160647044 0.0026953809 >
-0.0002504405
CT 2 -0.7790839258 1.5117274293 0.4727384655
1.2045886584 1.9364219949 1.4534196443 -0.6094270222 >
0.1708237298 -0.3706571850 -0.5761762590 0.1367540947 >
-0.3135635275
CT 3 3.0780505793 -0.8927904007 1.0951910594
2.1376170889 2.0494331972 2.6641622580 -0.3838021096 >
0.5695591159 -0.7447532873 -0.3257592704 0.4223629549 >
-0.7264351026
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
1.1189739915 1.6659742776 0.3936083927 0.6656407486 >
0.0005057066 0.0000206677 0.5547530953 0.0004307090 >
0.0000225180
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
1.1937572899 1.5823297731 1.3722720024 0.2134200440 >
-0.1059993320 0.5267876819 0.1626392365 -0.1457624219 >
0.3856462050
CT 6 1.3148750224 -0.0230661733 0.0018119359
3.3243985170 1.3305336034 1.0267902705 -0.1197418128 >
-0.0019910140 0.0005428879 -0.1746359034 -0.0015804487 >
0.0004227497
CT 7 -1.1205037849 -2.2285081817 0.4745917813
1.1922702604 1.5808664894 1.3767079688 0.2156661930 >
0.1045648545 -0.5258682589 0.1656450704 0.1443703513 >
-0.3845783205
CT 8 3.3300698757 1.0675989059 0.0245036799
2.2628969435 2.7963607502 1.5333156771 0.7972665474 >
0.0178774985 0.0261831113 0.6549734991 0.0141120311 >
0.0261190034
CT 9 -0.7667178918 2.6531474615 0.0002040408
1.0012163857 1.8770515048 0.7777159045 0.1738045456 >
0.0001921754 0.0002842896 0.3090732400 0.0001226768 >
0.0001289397
CT 10 3.0777813949 -0.8466852274 -1.1237329346
2.1458875932 1.9941466915 2.7254116917 -0.3657163687 >
-0.5873661438 0.7189350736 -0.3116575602 -0.4358698622 >
0.7007077699
CT 11 -0.7778352289 1.5116034228 -0.4720636961
1.2054026302 1.9367026346 1.4520507940 -0.6110473395 >
-0.1729010956 0.3695691030 -0.5779442054 -0.1389454061 >
0.3130524864
CT 12 -1.7324828555 2.1350904496 -0.0010561576
1.9199193773 1.1226441624 0.7999683164 -0.2709449003 >
0.0013480072 -0.0007707567 -0.4542946839 0.0010101967 >
-0.0004812504
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 1.153904I A.U.
1.2719253385 0.5742145114 0.4537371589 -0.0421767134 >
0.0016163715 0.0002027458 0.0615774740 0.0015242272 >
-0.0001989290
CT 2 -0.7790839258 1.5117274293 0.4727384655
0.7274227132 1.0808514995 0.9116590572 -0.2735576434 >
0.0820066624 -0.1815334857 -0.2520582172 0.0798965491 >
-0.1749423229
CT 3 3.0780505793 -0.8927904007 1.0951910594
1.2072218029 1.2081341498 1.4994450566 -0.1626197189 >
0.2459970908 -0.3531272621 -0.1414452704 0.2035596871 >
-0.3517464400
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
0.6986229940 1.0603062375 0.3130620723 0.3628489464 >
0.0003021883 0.0000326527 0.3090109631 0.0002292645 >
-0.0000112339
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
0.7674303443 0.9354287996 0.9091090600 0.0647276972 >
-0.0822244282 0.2794365682 0.0348376033 -0.0966572637 >
0.2378298734
CT 6 1.3148750224 -0.0230661733 0.0018119359
1.8389339822 0.8527677629 0.6851847693 -0.0623658513 >
-0.0008818134 0.0002804876 -0.0868325739 -0.0009574284 >
0.0002650098
CT 7 -1.1205037849 -2.2285081817 0.4745917813
0.7666139879 0.9343403799 0.9117719298 0.0659131293 >
0.0814075808 -0.2790693115 0.0363881187 0.0960696062 >
-0.2370777498
CT 8 3.3300698757 1.0675989059 0.0245036799
1.2968802930 1.5780433634 0.9534640161 0.3635562737 >
0.0082024815 0.0126964756 0.3185053331 0.0068098550 >
0.0125519125
CT 9 -0.7667178918 2.6531474615 0.0002040408
0.6846502908 1.1522376238 0.5489036927 0.1152386034 >
0.0001623260 0.0002196829 0.1579530324 0.0001506558 >
0.0000750280
CT 10 3.0777813949 -0.8466852274 -1.1237329346
1.2095164957 1.1812388211 1.5285364324 -0.1546130922 >
-0.2533817370 0.3405020963 -0.1343216786 -0.2093848276 >
0.3392445699
CT 11 -0.7778352289 1.5116034228 -0.4720636961
0.7276490150 1.0806935388 0.9108676724 -0.2742553843 >
-0.0831003695 0.1810126588 -0.2526679136 -0.0809374414 >
0.1745444373
CT 12 -1.7324828555 2.1350904496 -0.0010561576
1.1495671586 0.7370515229 0.5675809177 -0.1503715422 >
0.0007561853 -0.0003450347 -0.1985023679 0.0005588713 >
-0.0002264328
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 2.307592I A.U.
0.4677332402 0.2591983832 0.2213190015 -0.0216275494 >
0.0005106404 0.0000275770 -0.0018207695 0.0005313368 >
-0.0000866983
CT 2 -0.7790839258 1.5117274293 0.4727384655
0.3037988416 0.4170486084 0.3923282490 -0.0821298046 >
0.0285367517 -0.0614814017 -0.0740473398 0.0311382232 >
-0.0644794619
CT 3 3.0780505793 -0.8927904007 1.0951910594
0.4397396155 0.4589297570 0.5432729980 -0.0397494728 >
0.0613574647 -0.1014687165 -0.0368465179 0.0586169156 >
-0.1034863470
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
0.2908305710 0.4294604220 0.1723562189 0.1156496310 >
0.0000983992 -0.0000049925 0.1015403446 0.0000765125 >
-0.0000177806
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
0.3275992607 0.3731826769 0.4042012195 0.0019497585 >
-0.0376713394 0.0957688576 -0.0078390855 -0.0431019762 >
0.0948702833
CT 6 1.3148750224 -0.0230661733 0.0018119359
0.6433291114 0.3541979567 0.3079346292 -0.0158813927 >
-0.0002386039 0.0000893849 -0.0233458395 -0.0003566585 >
0.0001051714
CT 7 -1.1205037849 -2.2285081817 0.4745917813
0.3272813530 0.3727104735 0.4052554485 0.0023963965 >
0.0373480456 -0.0956481659 -0.0072923320 0.0429016822 >
-0.0945607290
CT 8 3.3300698757 1.0675989059 0.0245036799
0.4715589525 0.5684614845 0.3832907266 0.0978396822 >
0.0022126382 0.0037285759 0.0931044623 0.0019578697 >
0.0036438226
CT 9 -0.7667178918 2.6531474615 0.0002040408
0.3118683124 0.4602366013 0.2615128971 0.0600492779 >
0.0000553856 0.0000939949 0.0573232729 0.0000776710 >
0.0000336148
CT 10 3.0777813949 -0.8466852274 -1.1237329346
0.4400958695 0.4510246912 0.5516578343 -0.0377593079 >
-0.0631718305 0.0977621024 -0.0347750875 -0.0601658117 >
0.0998466108
CT 11 -0.7778352289 1.5116034228 -0.4720636961
0.3038334485 0.4169180624 0.3920434394 -0.0823038869 >
-0.0289023799 0.0613035722 -0.0741748155 -0.0314906696 >
0.0643230270
CT 12 -1.7324828555 2.1350904496 -0.0010561576
0.4684257022 0.3133768887 0.2686594888 -0.0482669024 >
0.0002679916 -0.0000556322 -0.0416467460 0.0002177752 >
-0.0000764922
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W= 5.957643I A.U.
0.0860182836 0.0549943925 0.0496582726 -0.0049883533 >
0.0000785617 -0.0000004563 -0.0027879722 0.0000874859 >
-0.0000171610
CT 2 -0.7790839258 1.5117274293 0.4727384655
0.0635329563 0.0806485725 0.0837413107 -0.0124112021 >
0.0054009250 -0.0113138226 -0.0108986111 0.0062027018 >
-0.0124407642
CT 3 3.0780505793 -0.8927904007 1.0951910594
0.0795954293 0.0847624265 0.0973064258 -0.0049750476 >
0.0078050241 -0.0146173021 -0.0048501700 0.0083297022 >
-0.0152372436
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
0.0600825400 0.0827724091 0.0432197540 0.0170087843 >
0.0000139480 -0.0000058718 0.0148589482 0.0000111926 >
-0.0000069361
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
0.0689868681 0.0754517842 0.0872127882 -0.0021636698 >
-0.0076727061 0.0168188739 -0.0038951320 -0.0089992843 >
0.0183598138
CT 6 1.3148750224 -0.0230661733 0.0018119359
0.1113109776 0.0703331418 0.0655583049 -0.0015307902 >
-0.0000340711 0.0000146902 -0.0027180141 -0.0000632950 >
0.0000195130
CT 7 -1.1205037849 -2.2285081817 0.4745917813
0.0689201841 0.0753581850 0.0874196770 -0.0020778364 >
0.0076068966 -0.0167960464 -0.0037960517 0.0089573675 >
-0.0183005472
CT 8 3.3300698757 1.0675989059 0.0245036799
0.0846303419 0.1008331932 0.0739209041 0.0133877882 >
0.0003014967 0.0005449700 0.0134855366 0.0002777029 >
0.0005288808
CT 9 -0.7667178918 2.6531474615 0.0002040408
0.0685014537 0.0919204872 0.0594962995 0.0144455230 >
0.0000087429 0.0000183931 0.0112568285 0.0000157358 >
0.0000085033
CT 10 3.0777813949 -0.8466852274 -1.1237329346
0.0796293808 0.0836028827 0.0985202540 -0.0047282678 >
-0.0080390891 0.0140791010 -0.0045575952 -0.0085415911 >
0.0147115457
CT 11 -0.7778352289 1.5116034228 -0.4720636961
0.0635388093 0.0806196608 0.0836891910 -0.0124368635 >
-0.0054671777 0.0112849017 -0.0109157719 -0.0062685144 >
0.0124140497
CT 12 -1.7324828555 2.1350904496 -0.0010561576
0.0964242476 0.0651926568 0.0606110001 -0.0076821260 >
0.0000482607 -0.0000011020 -0.0033382116 0.0000417055 >
-0.0000133111
CT 1 -2.2460550152 -1.8442503150 -0.0018842921 -- FOR W=32.239080I A.U.
0.0031799926 0.0021411476 0.0019730042 -0.0001942860 >
0.0000026733 -0.0000000544 -0.0001188972 0.0000030436 >
-0.0000006409
CT 2 -0.7790839258 1.5117274293 0.4727384655
0.0024735629 0.0030231063 0.0032684939 -0.0004043737 >
0.0002006978 -0.0004178683 -0.0003500080 0.0002352540 >
-0.0004695886
CT 3 3.0780505793 -0.8927904007 1.0951910594
0.0028738073 0.0030679586 0.0034880946 -0.0001567548 >
0.0002479820 -0.0004811779 -0.0001548775 0.0002735950 >
-0.0005056854
CT 4 -0.8861665465 -1.1828135897 -0.0000808071
0.0023406151 0.0031091447 0.0017867735 0.0005579268 >
0.0000004384 -0.0000002974 0.0004816126 0.0000003562 >
-0.0000003258
CT 5 -1.1184285385 -2.2305829473 -0.4732159611
0.0027234342 0.0029388627 0.0034495153 -0.0001089065 >
-0.0002925924 0.0006125883 -0.0001714089 -0.0003464783 >
0.0006855350
CT 6 1.3148750224 -0.0230661733 0.0018119359
0.0039696295 0.0026383638 0.0025089212 -0.0000384690 >
-0.0000011244 0.0000005146 -0.0000801857 -0.0000022327 >
0.0000007107
CT 7 -1.1205037849 -2.2285081817 0.4745917813
0.0027207226 0.0029352594 0.0034572535 -0.0001056990 >
0.0002900563 -0.0006117540 -0.0001677816 0.0003447926 >
-0.0006833717
CT 8 3.3300698757 1.0675989059 0.0245036799
0.0030449034 0.0036020427 0.0027159743 0.0004354312 >
0.0000097615 0.0000179962 0.0004445044 0.0000090726 >
0.0000174344
CT 9 -0.7667178918 2.6531474615 0.0002040408
0.0027564733 0.0035653921 0.0024281810 0.0005800742 >
0.0000003476 0.0000006969 0.0004312161 0.0000006263 >
0.0000003572
CT 10 3.0777813949 -0.8466852274 -1.1237329346
0.0028746878 0.0030294101 0.0035280812 -0.0001490216 >
-0.0002554744 0.0004634854 -0.0001453162 -0.0002804512 >
0.0004884355
CT 11 -0.7778352289 1.5116034228 -0.4720636961
0.0024737371 0.0030220211 0.0032665686 -0.0004053272 >
-0.0002031647 0.0004168997 -0.0003506404 -0.0002377269 >
0.0004686943
CT 12 -1.7324828555 2.1350904496 -0.0010561576
0.0037698702 0.0025731177 0.0024578368 -0.0002658897 >
0.0000017218 0.0000000373 -0.0000735041 0.0000015025 >
-0.0000004841
STOP
PROJECTION BASIS SET
A01C1 -0.0841653271 0.1480454251 0.0010140587 4.0
S 6
1 4563.2400000000 0.77820176
2 682.0240000000 1.44869481
3 154.9730000000 2.38308933
4 44.4553000000 3.20008901
5 13.0290000000 3.01300444
6 1.8277300000 0.24759863
L 3
7 20.9642000000 0.80062852 2.57359222
8 4.8033100000 2.12741989 2.40824822
9 1.4593300000 -0.00286791 1.86528133
L 1
10 0.4834560000 0.41321665 0.57462733
L 1
11 0.1455850000 0.16797613 0.12818461
L 1
12 0.0438000000 0.06823633 0.02856161
D 1
13 2.5040000000 8.20388425
D 1
14 0.6260000000 0.72512777
D 1
15 0.1565000000 0.06409285
F 1
16 0.8000000000 0.89105994
A02O2 -1.1388037083 2.2080625080 -0.0002060694 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
A03O3 -1.2915849952 -2.0422117193 0.0000407761 6.0
S 6
33 8588.5000000000 1.20501289
34 1297.2300000000 2.21620477
35 299.2960000000 3.62745250
36 87.3771000000 4.88845231
37 25.6789000000 4.83572052
38 3.7400400000 0.53822949
L 3
39 42.1175000000 1.34195780 5.58401753
40 9.6283700000 3.58711431 5.73336569
41 2.8533200000 -0.00512347 4.33295474
L 1
42 0.9056610000 0.66165918 1.25935210
L 1
43 0.2556110000 0.25620922 0.25906844
L 1
44 0.0845000000 0.11169986 0.06493980
D 1
45 5.1680000000 29.15572464
D 1
46 1.2920000000 2.57702633
D 1
47 0.3230000000 0.22777910
F 1
48 1.4000000000 3.13864741
A04H4 -3.1422184508 -1.7162608979 -0.0033634695 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
A05C5 2.7288440390 -0.1588717766 0.0001481563 4.0
S 6
57 4563.2400000000 0.77820176
58 682.0240000000 1.44869481
59 154.9730000000 2.38308933
60 44.4553000000 3.20008901
61 13.0290000000 3.01300444
62 1.8277300000 0.24759863
L 3
63 20.9642000000 0.80062852 2.57359222
64 4.8033100000 2.12741989 2.40824822
65 1.4593300000 -0.00286791 1.86528133
L 1
66 0.4834560000 0.41321665 0.57462733
L 1
67 0.1455850000 0.16797613 0.12818461
L 1
68 0.0438000000 0.06823633 0.02856161
D 1
69 2.5040000000 8.20388425
D 1
70 0.6260000000 0.72512777
D 1
71 0.1565000000 0.06409285
F 1
72 0.8000000000 0.89105994
A06H6 3.6298472222 1.6785557178 0.0361827503 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
A07H7 3.2963027764 -1.2671131937 1.6346082257 1.0
S 3
81 33.8650000000 0.25506932
82 5.0947900000 0.46010866
83 1.1587900000 0.67832145
S 1
84 0.3258400000 0.30737135
S 1
85 0.1027410000 0.12933556
S 1
86 0.0360000000 0.05890294
P 1
87 1.5000000000 2.36621477
P 1
88 0.3750000000 0.41829163
A08H8 3.2983536064 -1.1984458041 -1.6786424772 1.0
S 3
89 33.8650000000 0.25506932
90 5.0947900000 0.46010866
91 1.1587900000 0.67832145
S 1
92 0.3258400000 0.30737135
S 1
93 0.1027410000 0.12933556
S 1
94 0.0360000000 0.05890294
P 1
95 1.5000000000 2.36621477
P 1
96 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 12 220
1 1-5.18586756E-03-9.99627832E-03-4.51715756E-03-2.03730536E-02 2.92123037E-05
1 2 3.08168453E-02-8.64625951E-03-3.36450062E-02 4.15265365E-05 2.14360864E-02
1 3 2.73225151E-02-4.99808349E-03 1.70204446E-04-1.63961485E-02-5.62681910E-03
1 4-4.56379898E-03 4.85293653E-05-2.47928388E-03 1.66845258E-03-5.80222370E-04
1 5-1.13584287E-03-3.35518178E-06-4.25058103E-06-1.68127165E-02 1.58438026E-02
1 6-1.93978133E-03-8.74259175E-03-2.72246656E-05-2.80454650E-05 3.58185121E-02
1 7-2.57598811E-02 5.87782646E-03 3.50383464E-02 1.27587321E-04 5.50681532E-05
1 8 1.07937365E-04-4.90382016E-03-6.90158000E-06 6.35004285E-03 4.05751712E-06
1 9-4.62676294E-04 4.77181491E-06-6.38888122E-04 1.84538883E-04 1.45423557E-05
1 10-2.55016499E-03-4.68736145E-03-7.91974819E-04-6.78502842E-03-2.21860068E-05
1 11 1.63438777E-02-1.79022491E-03-9.73826191E-03-3.24020681E-05 4.51874022E-02
1 12 4.70438453E-03-2.16736882E-02-4.93745878E-05 1.97577344E-02 3.59348838E-03
1 13-3.52670967E-03-3.09816918E-05-3.30665222E-04-8.82439998E-05-1.77078265E-04
1 14-7.63512612E-06-5.57755354E-07 2.23603097E-08-7.02836347E-04-9.96170841E-04
1 15-1.52698993E-04-3.50779432E-04 2.08078467E-06-1.48312461E-06 2.62275953E-03
1 16 7.09720554E-03 5.96031825E-03-1.65758219E-03-2.54475610E-05 3.46502543E-06
1 17 1.50148483E-04 8.58896520E-04 5.28640934E-07 2.80930206E-04 2.13161823E-07
1 18 3.12640124E-04 9.57259362E-07 1.06840759E-05 3.30380814E-04 4.80216393E-07
1 19 5.25979199E-02 9.44675249E-02 2.03134416E-01-3.47891269E-02 4.36002379E-04
1 20-2.44320541E-01 3.04263879E-01-5.48404663E-02 6.56734484E-04-1.80982320E-01
1 21 2.20242445E-01-4.92123585E-02 4.89559074E-04 1.96376252E-03 3.07488428E-03
1 22-1.43047436E-02 3.62035447E-05 3.19588036E-03 5.58355631E-03 5.40618010E-03
1 23 1.45958017E-03-5.68358434E-06 2.82079167E-06-3.25558626E-03 2.13870068E-02
1 24 2.35048148E-02 1.23098055E-02-6.09482703E-05 2.72661947E-05 4.45866324E-02
1 25 2.92224902E-02 3.58459547E-02 1.67402595E-02-8.22050412E-06 4.16941826E-05
1 26 9.53851135E-03-2.06317973E-03-3.35344954E-06-6.57699263E-04 2.85315226E-05
1 27 9.96772916E-04 5.00102615E-06-1.14843629E-03-1.82154844E-04-2.46014150E-06
1 28-1.81505849E-01-2.51054435E-01-6.75082107E-02-2.27754960E-04-1.79550144E-02
1 29 3.01520333E-03-3.09973505E-05-4.29196975E-02 7.50976506E-03-7.23145096E-05
1 30 3.68299916E-03 6.34520805E-03 9.86171118E-03 4.81320737E-04-5.21355762E-05
1 31-1.55278683E-02 1.39798420E-02 7.06297892E-04-5.57984779E-05-9.66850515E-02
1 32 4.95792986E-02-3.52767356E-02-4.79908331E-04 1.58996608E-02-5.91870345E-03
1 33-3.81862631E-03-1.48690528E-04-8.19357770E-05 2.27844850E-04-1.31723309E-04
1 34 4.44660842E-04-8.31749383E-08 6.44631005E-06 2.73125501E-03-4.10471597E-04
1 35-1.78874373E-03 3.01782276E-03 8.80867059E-07 4.43258622E-05-3.56165897E-03
1 36 1.93655961E-03 6.24881146E-03 1.72522248E-02 7.99805495E-05-6.24026527E-05
1 37-6.62509777E-04-2.36419733E-05 2.14178212E-05-1.69929955E-04 5.79487420E-06
1 38 3.06620174E-04-4.29286745E-05 5.03752353E-05 8.27022323E-04-1.64343009E-07
1 39 3.59482285E-03 1.48557537E-02 9.00669940E-03 7.03433589E-03 3.96037571E-04
1 40-1.97358082E-04-3.24507553E-06-1.57024219E-03-4.94249583E-04-3.16441857E-05
1 41-2.39435222E-03 3.79063106E-04-3.21315934E-03-2.53286344E-03 1.41633954E-04
1 42 1.19350433E-05-3.86943464E-05-1.12923706E-03 3.25886738E-04-1.80053108E-03
1 43-2.26517802E-03 4.89221839E-04-3.22248766E-03-2.46784367E-03 1.64537776E-04
1 44 2.84024030E-05 3.25354156E-05-1.06388062E-03 2.25321597E-04 1.84879288E-03
2 1 4.54285147E-02 7.85660112E-02 5.13248442E-02-9.69213916E-02-9.11533100E-02
2 2-2.01220537E-01 7.57336948E-02-1.40265860E-01-1.38354831E-01-2.27631862E-02
2 3 3.22139016E-02-1.44894423E-02-8.58566198E-02 1.27427610E-03-6.85223415E-03
2 4 3.66158113E-03-1.71318900E-02 4.13225493E-03-7.37752182E-04 5.40323047E-03
2 5 4.61973736E-03 1.83450316E-03-3.75004403E-03 1.54365749E-02-7.01244649E-03
2 6 2.05585442E-02 2.01501986E-02 1.27244795E-02-2.75065087E-02 2.99339747E-02
2 7 2.05292010E-02 1.14269348E-02-5.83416827E-03-2.43110362E-03 2.54264369E-03
2 8-2.56265579E-03-1.12412702E-03 1.89435222E-03 4.93785048E-04-1.91120093E-03
2 9 4.61866526E-03-8.58382433E-03-1.63452183E-03 2.58753776E-03 5.61980060E-03
2 10 4.46453351E-02 7.80037614E-02-5.85038303E-02 1.12863418E-01-1.69879792E-01
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9 36-1.83654647E-02 2.95020371E-04 1.47701987E-02-2.36737973E-04-2.61980385E-04
9 37 1.17859600E-03 3.40481949E-04-9.39596837E-06-1.05327832E-03-2.83551922E-06
9 38 4.48041391E-04 3.36679186E-05-2.06211355E-04-3.86067698E-04 4.78248601E-06
9 39 2.86980337E-03 6.85807955E-03 1.11181801E-02 3.10005017E-03 1.25071489E-04
9 40-4.00341324E-04 1.37040884E-06 2.30964960E-03 1.49922532E-03 4.21739868E-05
9 41-8.91626386E-04-9.81544543E-03-4.20766128E-03-4.18483179E-03-1.60691557E-04
9 42 6.64742992E-05 1.24344544E-04-1.87396918E-04-2.68774151E-04 6.43369140E-04
9 43-8.13539767E-04-9.36486917E-03-3.78579993E-03-4.00629567E-03-1.48905154E-04
9 44 6.46648817E-05-1.10801073E-04-3.50422961E-04-1.53814866E-04-6.87933669E-04
10 1-3.44943762E-03-6.85365549E-03 1.22826721E-02 5.42294288E-04 1.47689520E-02
10 2 2.09383901E-02 1.81258898E-02 1.30349423E-03 2.49002754E-02-7.57399841E-03
10 3 1.04133985E-02 1.05355954E-02 3.32464834E-03 1.78773519E-02 7.90712676E-03
10 4-1.34261363E-04-4.42083183E-03-4.76713391E-04-6.61577146E-04-2.19420579E-04
10 5 7.38941304E-04 1.25508640E-03-3.52892298E-04-1.22912772E-03-1.31412409E-03
10 6-6.36637860E-04 6.47179625E-03 1.26398438E-02-3.36954369E-03-1.07200325E-03
10 7-2.07234867E-02-3.90322596E-03 6.33904347E-03 4.63803307E-03-2.37208420E-03
10 8 4.62420684E-04-7.15350216E-04-3.29514505E-04 1.99710382E-03 3.28186904E-03
10 9-9.41570237E-04-5.09493705E-04 1.38821294E-04-9.60776809E-06-7.20623191E-04
10 10 1.40564663E-03 2.60967423E-03-6.11827346E-03 1.83278715E-03-1.11329977E-02
10 11-7.10271065E-03-9.43117677E-03 2.71108382E-03-1.67843627E-02-7.51628032E-03
10 12-1.26164314E-02 3.04385303E-03-1.90313796E-02 3.10379541E-03-6.61221354E-03
10 13-1.99546198E-03-4.13960971E-03 1.69799794E-04 6.77441795E-05 1.19099153E-04
10 14-3.73190775E-05 5.97030022E-06 1.09570025E-05 1.13250798E-03-4.25655447E-04
10 15 4.08605697E-04-4.88755772E-05 4.67004036E-04-1.56560926E-05 2.50127916E-03
10 16 1.26374152E-03 2.69049034E-03-2.13766623E-04-7.32411679E-04 7.44402998E-04
10 17 4.87758150E-05 5.79563821E-04-2.09384912E-04-1.26704559E-04 7.30796077E-05
10 18-2.72612929E-04-5.61979968E-05-1.40060173E-04 1.66223425E-05-1.14252313E-04
10 19-9.96333109E-04-1.96230535E-03 2.34196202E-03-7.85104206E-04-7.43344388E-03
10 20 6.46837852E-03 3.45087477E-03-1.09102201E-03-1.12063436E-02 9.73163788E-03
10 21 1.06516356E-02-2.47944244E-03-1.49152297E-02 1.77012227E-02 5.86958543E-03
10 22 3.24371064E-03-4.14936868E-03-1.89336746E-04-1.23603915E-04-1.44149107E-04
10 23 7.65005107E-05 6.88550638E-05 1.32299417E-05-7.75160145E-04-5.14741268E-04
10 24-2.81764958E-04 2.65525382E-04 1.12432204E-03 1.10420394E-04 6.46561883E-04
10 25-3.54097034E-04 1.56068454E-03 1.54935498E-03 3.46396680E-04-3.96222336E-04
10 26-2.31394635E-04-4.52485843E-04-6.50288726E-05-3.35687725E-05 3.38729616E-05
10 27-1.56311871E-04 6.04840909E-06-1.32725729E-04-6.66385890E-05 1.55315660E-04
10 28-1.00276751E-03 1.86913695E-03 5.17111869E-04 2.87507823E-03-1.04262337E-04
10 29 1.72368640E-05-4.65630132E-04 8.29818654E-04-3.99373525E-04-5.39260670E-04
10 30 5.05020636E-02 8.94802524E-02-4.60413087E-02 8.46711863E-02 1.39618377E-01
10 31-2.19489547E-01-6.74259367E-02 1.25971692E-01 2.08052742E-01-1.60747857E-01
10 32-5.87420660E-02 8.88584871E-02 1.63846325E-01-3.64326345E-02 5.30098918E-03
10 33 5.50743222E-03-7.30863560E-04 6.75024058E-03 5.10030607E-03 1.82065841E-03
10 34 1.26841034E-03 1.90675104E-03-3.76369356E-03 2.12318332E-02 1.16645797E-02
10 35-4.57288402E-03 5.65042408E-03 6.61907451E-03-1.92935424E-02 3.25090844E-02
10 36 2.33302194E-02 7.54520973E-03 7.90021899E-03 2.92369851E-03-1.82039203E-02
10 37 1.46618013E-05 1.23546273E-03 5.92758830E-03 2.02782134E-04 1.50205528E-03
10 38-2.09915606E-03 2.68431789E-03-2.29071600E-03 5.44254565E-03-7.41058167E-04
10 39 9.23594036E-03 2.48766270E-02 4.98196044E-03 4.74462105E-03-1.53100540E-03
10 40 1.27842095E-03 3.52641111E-03-2.64679028E-03 1.48071253E-03 7.05551615E-03
10 41 6.90428537E-03 2.04623226E-02 6.56983452E-03 1.85656729E-02-1.44258243E-03
10 42 2.36635622E-03 3.13451673E-03-1.81539504E-03 6.40012043E-03 5.56240510E-03
10 43-1.91073878E-01-2.67117436E-01-6.72589711E-02-1.67375853E-02 3.59381324E-03
10 44-6.36477055E-03-1.02010721E-02 5.49405331E-03-8.24646675E-03-1.22870666E-02
11 1-4.54302603E-02-7.85715863E-02-5.11831033E-02 9.69725781E-02-9.12305699E-02
11 2 2.01179449E-01-7.55018844E-02 1.40367971E-01-1.38455897E-01 2.33226902E-02
11 3-3.20580138E-02 1.48802796E-02-8.58245581E-02-9.71688438E-04 7.13907149E-03
11 4-3.60467044E-03-1.71936146E-02-4.14253549E-03 7.37716047E-04-5.39971337E-03
11 5-4.60939427E-03 1.83810020E-03-3.75921624E-03-1.54902634E-02 7.02298390E-03
11 6-2.05502370E-02-2.00795870E-02 1.27403878E-02-2.75482452E-02-2.99546827E-02
11 7-2.06597927E-02-1.16338019E-02 6.22533356E-03-2.40048173E-03 2.59347936E-03
11 8 2.56566517E-03 1.13288532E-03 1.89902978E-03-5.20652921E-04-1.91515095E-03
11 9-4.59187677E-03-8.59691812E-03 1.62150391E-03-2.56701062E-03 5.61835840E-03
11 10-4.46388042E-02-7.79882249E-02 5.89727645E-02-1.12915282E-01-1.69684258E-01
11 11 2.07366005E-01 8.50554015E-02-1.62946751E-01-2.52700437E-01 1.34763768E-01
11 12 5.91476120E-02-1.14441259E-01-2.51883064E-01 5.43851984E-03 5.36767509E-03
11 13-9.65343344E-03-3.08621655E-02-3.33113094E-03-1.71421575E-03-3.97141361E-03
11 14-1.23273491E-03-6.73745682E-04 1.39029053E-03-1.16569586E-02 5.02343232E-03
11 15-1.63546774E-02-1.27668309E-02-6.06400323E-03 1.19591000E-02-1.09232802E-02
11 16-2.86501118E-03-1.26991932E-02-4.99104271E-03-1.12043051E-02 2.42769312E-02
11 17-1.17436585E-03-5.62329223E-03-2.52470581E-03-1.34909197E-03-1.14165137E-03
11 18 6.08955006E-03-4.27577979E-03-6.15414829E-04 1.32013856E-03 2.41376882E-03
11 19 1.90173328E-03 3.34332392E-03-1.11887413E-03-9.23230072E-03 1.68343257E-02
11 20-9.54437390E-03-8.47689086E-04-1.36033935E-02 2.56659596E-02-1.14753039E-02
11 21 4.65120914E-03-1.74027713E-02 4.04313665E-02 1.71171110E-02 1.55244262E-03
11 22 1.46998619E-03 2.38753944E-02-1.19359310E-04 2.62569103E-04 3.14560046E-05
11 23-8.37637553E-06-1.21549805E-04-2.34029543E-04-1.97544484E-03 1.56143847E-03
11 24 5.72163158E-04-1.25683508E-03-1.91428097E-03-3.00943007E-03-7.31038767E-04
11 25 2.82556327E-03 1.10039038E-03 9.70547621E-04 2.03589566E-04-1.89608225E-03
11 26-1.72355744E-04 1.27126205E-04 1.31126256E-04-1.17525055E-03 4.35509562E-04
11 27-9.36664954E-04-1.18629438E-03 9.41208246E-05 9.15748093E-05-3.50116202E-04
11 28-4.51626469E-03-3.00581147E-03-6.73840860E-03 2.11543412E-03-2.82064869E-04
11 29-6.91721564E-05 7.60737487E-04 8.66296601E-04 2.31163923E-05 9.45612411E-04
11 30 2.30885908E-03 4.62201160E-03 6.82357680E-03-7.96592187E-04 8.63687666E-04
11 31-1.19894180E-02 9.02479949E-03-1.28946946E-03-7.76078055E-05 2.68949702E-02
11 32-1.18199010E-02-6.81283762E-03 1.80587346E-02-1.59318161E-03 2.81723289E-03
11 33 2.75300618E-04 8.64197524E-03 4.46266880E-04 4.73648476E-04 3.85080307E-04
11 34-4.03437030E-04 6.56854185E-04-3.29403298E-04 1.19505445E-03 1.00299647E-03
11 35 1.37553644E-03-3.42186631E-03 6.89442266E-03-3.42850074E-03 8.32630681E-03
11 36 3.36448443E-03 5.10580714E-03-7.43162510E-04 2.28484867E-03-1.09726877E-02
11 37 1.10241173E-03-5.82113154E-04 6.29428314E-04 9.06271774E-04-1.82214205E-03
11 38-3.80899519E-04 3.72642447E-04 1.76751168E-04-1.09765230E-04 3.72649853E-04
11 39-2.31037207E-03-1.87631495E-03-4.55899757E-03-1.56022611E-03-2.19420234E-05
11 40-1.57495642E-04-2.39671349E-04 3.20012480E-04-8.68438625E-05 1.53093055E-03
11 41 7.12508095E-03 9.74056032E-03 4.64700188E-03 7.57406377E-05 6.82095680E-04
11 42-2.78755552E-04 1.37478483E-04 5.23892441E-04 8.68771020E-04-1.03539650E-04
11 43-4.89639804E-03-6.11063559E-03-7.94291112E-03-1.20511412E-03-4.27717351E-05
11 44 6.29588083E-05-4.04751845E-06 1.83090799E-03-1.46538771E-03 3.80029092E-04
12 1-1.04223541E-02-2.01506395E-02 1.14338110E-02 4.67838879E-02 4.57792393E-05
12 2 6.41260439E-02 1.12850271E-02 7.42501152E-02 7.52852686E-05-1.70315494E-01
12 3-2.33296006E-02 1.07356412E-02 3.62009027E-04 6.02686919E-03 3.23329017E-02
12 4 1.38075804E-02-2.60748903E-05-4.35239410E-03 2.42853489E-03-1.31639290E-03
12 5 2.66857851E-03-5.99508355E-06 4.37420664E-06-2.89023064E-02 2.06153857E-02
12 6-4.05578105E-03 1.98204878E-02-2.38274064E-05 2.00049468E-05-8.47263922E-03
12 7-4.90199510E-02 1.46083550E-02-3.78868529E-02 1.97901073E-04-1.31391496E-04
12 8 4.09773025E-05 5.17272585E-03-6.49305467E-06-9.03342771E-03 7.69916406E-06
12 9 1.72220489E-03 1.75225911E-07-8.51039949E-04-7.56721375E-04-1.73367699E-05
12 10 6.96422734E-02 1.29760188E-01 2.35638759E-01-8.87198004E-03 3.26644071E-04
12 11-3.47652766E-01 3.46206018E-01-9.01258969E-03 4.79266542E-04-4.17570315E-01
12 12 3.63481101E-01 5.20361553E-03 5.34997262E-04-4.75247809E-02 4.78585190E-02
12 13 1.62267753E-02 1.23284273E-04 8.30217822E-03 7.77389704E-03 7.45762369E-03
12 14-1.61161119E-03 9.14379489E-07-2.59521636E-06 3.10858621E-02 2.54449806E-02
12 15 2.37737816E-02-1.11533700E-02 9.89260817E-06-1.59358074E-05 7.11757595E-02
12 16 4.56617517E-02 5.11933657E-02-2.44890542E-02 2.00604350E-05-5.87622047E-05
12 17 1.75592135E-03 2.01667778E-03 2.21382869E-06-2.98571661E-03-3.05203752E-07
12 18 3.84443350E-03 6.64483454E-06 1.06773515E-03 8.73158918E-04-6.21577486E-06
12 19-4.61524950E-03-8.24037601E-03-1.48472864E-03 1.20950152E-02-2.04061178E-05
12 20 2.94179647E-02-2.97238935E-03 1.85805115E-02-3.34855742E-05 9.07252974E-02
12 21 8.51135794E-03 5.11589538E-02-5.73364939E-05 6.80027889E-02 1.00058178E-03
12 22 1.77962598E-02-3.50753303E-06-3.16077161E-04-1.04822964E-04-8.96592970E-05
12 23-2.54500424E-05 3.22951055E-07 1.43612328E-08-1.44383142E-05-1.48643146E-03
12 24 3.30831565E-04-4.42385828E-04-1.34197800E-06 1.99096244E-07 4.67845452E-03
12 25 1.23254677E-02 9.62619873E-03-1.31412692E-03 2.01095278E-05-2.09257441E-06
12 26-1.51661631E-04-1.31888312E-03-7.02954415E-07-1.23773619E-06-5.96928332E-07
12 27-1.34814866E-04 1.10772367E-06 2.53097201E-05-1.67944843E-04 1.24152391E-06
12 28-6.85741456E-04-7.86706343E-03-1.70338719E-02 1.17347864E-02 7.12471987E-04
12 29-4.04305137E-04-1.52286416E-06 7.97220790E-05-5.67915695E-03 2.42301427E-05
12 30 5.35122196E-03 9.76754639E-03 1.33897002E-02-3.15535487E-03-5.66786374E-05
12 31-2.52831394E-02 2.08138818E-02-6.71375195E-03-1.39170379E-04 1.05322309E-02
12 32-2.43332700E-02 3.47694695E-02-4.70438202E-04-3.44220895E-02 1.08867663E-02
12 33-1.11756765E-03 1.03753618E-04 1.35770621E-04 3.98806354E-04 2.82197452E-04
12 34-6.33726844E-04-2.27235965E-06-9.89825533E-06 3.75054517E-03 3.48356198E-04
12 35-1.28725219E-05-6.19570416E-03-4.48799432E-06-5.38822703E-05 2.86128522E-02
12 36 2.46302761E-02-7.71479734E-05-1.43969735E-02 3.82785783E-04 1.82260503E-04
12 37-7.04955364E-04-8.21235550E-04 4.72603725E-07 1.70238686E-03 9.01562870E-06
12 38-2.24468774E-06-2.91112811E-05 4.15770626E-04 2.35832456E-04-1.23076733E-05
12 39-5.06648701E-03-1.28369122E-02-2.11709200E-02-6.14160437E-03-1.04933879E-04
12 40 3.13404701E-04-9.21869767E-06-1.93455854E-03-1.47437378E-03 1.71735816E-05
12 41 2.26437028E-03 1.17642745E-02 5.98668472E-03 3.80391030E-03 3.77333122E-04
12 42-1.36421373E-04-2.79622754E-05 3.23035954E-03-1.16482834E-04-6.16052804E-04
12 43 2.07074994E-03 1.11096108E-02 5.54241216E-03 3.87356573E-03 3.56945440E-04
12 44-1.39985544E-04 1.57320609E-05 3.46731140E-03-2.05343894E-04 6.53336815E-04
FOCK MATRIX ELEMENTS
-0.9555472004 -0.0210314692 -0.8427072549 0.0060358821 >
-0.0115814576 -0.6857052158 -0.1909461953 -0.0581319523 >
-0.0100216082 -1.0385644908 -0.1728754277 0.0459549506 >
0.0056906236 -0.1887607307 -0.7408250249 0.0475685990 >
-0.0637299639 -0.1029592690 -0.1086844471 -0.0294519732 >
-0.7789796163 0.1727871795 0.0212052839 0.0196723630 >
0.1887957968 0.1504385466 0.0293391991 -0.7406406141 >
-0.0140514568 -0.0142832464 -0.0973940824 0.0232770460 >
0.0070885089 -0.0984979985 -0.0066225457 -0.6827524250 >
0.0159336442 -0.1593800936 0.0058612466 0.0620379876 >
-0.0144844983 -0.0415549727 0.0143717360 -0.0144824511 >
-0.6995510285 0.0055016635 0.0245735619 -0.0986660151 >
-0.0094270663 -0.0194974800 -0.1031731999 -0.0064691915 >
-0.0974507781 0.0055324521 -0.6857747193 0.0211227148 >
0.3201611868 -0.0245974698 0.0581457549 0.0209652770 >
0.0638477739 0.0459028023 0.0134274720 0.1593732143 >
0.0126694636 -0.8428444264 -0.0121353346 -0.1587294795 >
-0.0106529722 -0.0430264270 0.0081139708 0.0670068615 >
-0.0080799756 0.0157192601 -0.1813239029 -0.0100562787 >
0.1587557577 -0.6913939770
LMO CENTROIDS
CT1 -2.2460550152 -1.8442503150 -0.0018842921
CT2 -0.7790839258 1.5117274293 0.4727384655
CT3 3.0780505793 -0.8927904007 1.0951910594
CT4 -0.8861665465 -1.1828135897 -0.0000808071
CT5 -1.1184285385 -2.2305829473 -0.4732159611
CT6 1.3148750224 -0.0230661733 0.0018119359
CT7 -1.1205037849 -2.2285081817 0.4745917813
CT8 3.3300698757 1.0675989059 0.0245036799
CT9 -0.7667178918 2.6531474615 0.0002040408
CT10 3.0777813949 -0.8466852274 -1.1237329346
CT11 -0.7778352289 1.5116034228 -0.4720636961
CT12 -1.7324828555 2.1350904496 -0.0010561576
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C1 1.000000000 2.093103428
A02O2 1.000000000 1.957510224
A03O3 1.000000000 1.963790754
A04H4 1.000000000 2.544000396
A05C5 1.000000000 1.897039288
A06H6 1.000000000 1.774815971
A07H7 1.000000000 1.681728950
A08H8 1.000000000 1.681728950
BO21 1.000000000 1.379990007
BO31 1.000000000 10.000000000
BO43 1.000000000 10.000000000
BO51 1.000000000 0.881390872
BO65 1.000000000 1.528002606
BO75 1.000000000 1.539009673
BO85 1.000000000 1.528002606
STOP
$END
|