/usr/share/psi/efpfrag/phenol.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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Phenol Elec.: 6-31G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01C1 -1.7328724683 -0.0072755927 0.0000000000 12.0000000 6.0
A02C2 -0.4093912910 -2.2845354024 0.0000000000 12.0000000 6.0
A03C3 2.2234716498 -2.2714619449 0.0000000000 12.0000000 6.0
A04C4 3.5418549141 0.0048427163 0.0000000000 12.0000000 6.0
A05C5 2.2037856873 2.2746155877 0.0000000000 12.0000000 6.0
A06C6 -0.4242699215 2.2783371508 0.0000000000 12.0000000 6.0
A07O7 -4.3148448513 0.1058237857 0.0000000000 15.9949100 8.0
A08H8 -4.9548114442 -1.5972694958 0.0000000000 1.0078250 1.0
A09H9 -1.4314381778 -4.0586857036 0.0000000000 1.0078250 1.0
A10H10 3.2351659986 -4.0469651061 0.0000000000 1.0078250 1.0
A11H11 5.5837610760 0.0113864714 0.0000000000 1.0078250 1.0
A12H12 3.2067764440 4.0549072140 0.0000000000 1.0078250 1.0
A13H13 -1.4873320348 4.0223462602 0.0000000000 1.0078250 1.0
BO21 -1.0711318796 -1.1459054976 0.0000000000 0.0000000 0.0
BO32 0.9070401794 -2.2779986737 0.0000000000 0.0000000 0.0
BO43 2.8826632819 -1.1333096143 0.0000000000 0.0000000 0.0
BO54 2.8728203007 1.1397291520 0.0000000000 0.0000000 0.0
BO61 -1.0785711949 1.1355307790 0.0000000000 0.0000000 0.0
BO65 0.8897578829 2.2764763692 0.0000000000 0.0000000 0.0
BO71 -3.0238586598 0.0492740965 0.0000000000 0.0000000 0.0
BO87 -4.6348281477 -0.7457228551 0.0000000000 0.0000000 0.0
BO92 -0.9204147344 -3.1716105530 0.0000000000 0.0000000 0.0
BO103 2.7293188242 -3.1592135255 0.0000000000 0.0000000 0.0
BO114 4.5628079951 0.0081145938 0.0000000000 0.0000000 0.0
BO125 2.7052810656 3.1647614008 0.0000000000 0.0000000 0.0
BO136 -0.9558009782 3.1503417055 0.0000000000 0.0000000 0.0
STOP
MONOPOLES
A01C1 -4.8881202053 6.00000
A02C2 -5.6431865116 6.00000
A03C3 -5.4274031899 6.00000
A04C4 -5.5428439362 6.00000
A05C5 -5.4266780460 6.00000
A06C6 -5.5680125886 6.00000
A07O7 -8.3501745000 8.00000
A08H8 -0.3466542222 1.00000
A09H9 -0.7361596149 1.00000
A10H10 -0.7188106310 1.00000
A11H11 -0.7246937580 1.00000
A12H12 -0.7204086095 1.00000
A13H13 -0.7122154703 1.00000
BO21 -0.4399605149 0.00000
BO32 -0.3903988851 0.00000
BO43 -0.4751707475 0.00000
BO54 -0.3771909327 0.00000
BO61 -0.4699493967 0.00000
BO65 -0.4260714699 0.00000
BO71 -0.3431391588 0.00000
BO87 -0.4328379507 0.00000
BO92 -0.3649593343 0.00000
BO103 -0.3688355592 0.00000
BO114 -0.3721593437 0.00000
BO125 -0.3699642585 0.00000
BO136 -0.3640011646 0.00000
STOP
DIPOLES
A01C1 -0.4952167878 0.0496159239 0.0000000000
A02C2 0.0570450638 0.0177933662 0.0000000000
A03C3 -0.0753203287 0.1109483958 0.0000000000
A04C4 -0.0872119713 0.0001532503 0.0000000000
A05C5 -0.0743121818 -0.1211922978 0.0000000000
A06C6 0.0568574877 -0.0888543357 0.0000000000
A07O7 0.2002472163 -0.2681028643 0.0000000000
A08H8 -0.0093543927 0.0018795301 0.0000000000
A09H9 -0.0079221639 -0.0419635779 0.0000000000
A10H10 0.0200587325 -0.0338878797 0.0000000000
A11H11 0.0407371706 0.0000889686 0.0000000000
A12H12 0.0196149416 0.0350976560 0.0000000000
A13H13 -0.0239552803 0.0359405273 0.0000000000
BO21 0.0408365357 -0.0529707148 0.0000000000
BO32 0.0105659236 0.0548582229 0.0000000000
BO43 0.0623344337 -0.0230523449 0.0000000000
BO54 -0.0265938274 -0.0547742782 0.0000000000
BO61 0.0444179542 0.0478264225 0.0000000000
BO65 -0.0032383578 -0.0025137450 0.0000000000
BO71 0.0082018044 -0.0422617154 0.0000000000
BO87 0.0974539213 0.3225683370 0.0000000000
BO92 0.1365953818 0.2055300108 0.0000000000
BO103 -0.1182978690 0.2156537910 0.0000000000
BO114 -0.2424608708 -0.0014218648 0.0000000000
BO125 -0.1183181306 -0.2122498247 0.0000000000
BO136 0.1100116019 -0.2046624325 0.0000000000
STOP
QUADRUPOLES
A01C1 -2.1895464908 -2.7945057042 -2.8266712701 -0.0450803054 >
0.0000000000 0.0000000000
A02C2 -3.6252979563 -3.6651119716 -4.0022410150 -0.1019090661 >
0.0000000000 0.0000000000
A03C3 -3.2970114153 -3.4241032872 -3.4181781486 0.0849902095 >
0.0000000000 0.0000000000
A04C4 -3.6142423422 -3.3710216331 -3.7709692693 -0.0002799948 >
0.0000000000 0.0000000000
A05C5 -3.3006379093 -3.3974833307 -3.4117331524 -0.0802092890 >
0.0000000000 0.0000000000
A06C6 -3.4499754034 -3.5697531472 -3.8209144352 0.1063902924 >
0.0000000000 0.0000000000
A07O7 -3.8365784791 -3.9959983997 -4.5247844006 0.1727726219 >
0.0000000000 0.0000000000
A08H8 -0.1810201211 -0.1747692987 -0.1695622814 0.0074811999 >
0.0000000000 0.0000000000
A09H9 -0.4590665241 -0.4547106631 -0.4523962606 0.0115499445 >
0.0000000000 0.0000000000
A10H10 -0.4265423115 -0.4226461700 -0.4288128012 -0.0027501407 >
0.0000000000 0.0000000000
A11H11 -0.4293324839 -0.4349784075 -0.4357969491 0.0000363801 >
0.0000000000 0.0000000000
A12H12 -0.4277267893 -0.4246344228 -0.4301321442 0.0026656538 >
0.0000000000 0.0000000000
A13H13 -0.4232275011 -0.4199065650 -0.4243022065 -0.0016860160 >
0.0000000000 0.0000000000
BO21 -0.2166976288 -0.1183654454 -0.6562134733 0.0052238436 >
0.0000000000 0.0000000000
BO32 -0.0331490445 0.2242573606 -0.5181356077 -0.0268625563 >
0.0000000000 0.0000000000
BO43 -0.1226611207 -0.1371547900 -0.7542018545 -0.0155353105 >
0.0000000000 0.0000000000
BO54 0.1639857432 0.1083997215 -0.5045339399 0.1123302573 >
0.0000000000 0.0000000000
BO61 -0.2172890927 -0.1706788601 -0.6889399820 0.0258763559 >
0.0000000000 0.0000000000
BO65 -0.0657771091 0.1668482132 -0.6046698398 0.0015753688 >
0.0000000000 0.0000000000
BO71 0.2153417694 0.1971964588 0.1118527952 0.0331555454 >
0.0000000000 0.0000000000
BO87 -0.1886115667 -0.2027542044 -0.1882483359 -0.0100427775 >
0.0000000000 0.0000000000
BO92 -0.2991242138 -0.3033583323 -0.3061845267 -0.0006851180 >
0.0000000000 0.0000000000
BO103 -0.2997392859 -0.3008967820 -0.3052188006 0.0013986647 >
0.0000000000 0.0000000000
BO114 -0.3102338006 -0.3072305085 -0.3134860634 0.0000593973 >
0.0000000000 0.0000000000
BO125 -0.3021237939 -0.3036135554 -0.3077691993 -0.0013615067 >
0.0000000000 0.0000000000
BO136 -0.2966586218 -0.2966687409 -0.3007374449 0.0021099268 >
0.0000000000 0.0000000000
STOP
OCTUPOLES
A01C1 -0.9433159590 0.1514531046 0.0000000000 0.0605975979 >
0.0000000000 -0.4513252834 0.0000000000 -0.3868761835 >
0.0530458892 0.0000000000
A02C2 0.1744808492 0.1598646470 0.0000000000 0.0435213362 >
0.0000000000 0.2343510920 0.0000000000 0.0484645611 >
-0.0232510595 0.0000000000
A03C3 -0.1904867595 0.5457660869 0.0000000000 0.1793215486 >
0.0000000000 -0.2333073749 0.0000000000 -0.1049397443 >
0.1715723393 0.0000000000
A04C4 -0.6180600477 -0.0050841689 0.0000000000 -0.0021806574 >
0.0000000000 -0.0333589527 0.0000000000 -0.0695289925 >
0.0006925513 0.0000000000
A05C5 -0.2145312645 -0.6285066269 0.0000000000 -0.1988967918 >
0.0000000000 -0.2579019200 0.0000000000 -0.1047382835 >
-0.1858980869 0.0000000000
A06C6 0.1781671442 -0.4536829810 0.0000000000 -0.1549568839 >
0.0000000000 0.2316867887 0.0000000000 0.0469044623 >
-0.0819640164 0.0000000000
A07O7 0.3507299207 -0.5719063579 0.0000000000 -0.1965865870 >
0.0000000000 0.1452659141 0.0000000000 0.1159766378 >
-0.1986283974 0.0000000000
A08H8 -0.0498956832 0.0252116582 0.0000000000 0.0191200044 >
0.0000000000 -0.0193979350 0.0000000000 -0.0104573569 >
0.0062860400 0.0000000000
A09H9 0.0286570408 -0.0776060706 0.0000000000 -0.0356872428 >
0.0000000000 0.0163906985 0.0000000000 0.0025130407 >
-0.0261205863 0.0000000000
A10H10 0.0288918244 -0.0428430735 0.0000000000 -0.0144940600 >
0.0000000000 0.0056233699 0.0000000000 0.0103031074 >
-0.0172893183 0.0000000000
A11H11 0.0505042785 0.0001136786 0.0000000000 -0.0000040629 >
0.0000000000 0.0206200994 0.0000000000 0.0209955372 >
0.0000414767 0.0000000000
A12H12 0.0281419148 0.0453215218 0.0000000000 0.0152245165 >
0.0000000000 0.0054846047 0.0000000000 0.0100544258 >
0.0180183341 0.0000000000
A13H13 -0.0358954970 0.0482137798 0.0000000000 0.0162082047 >
0.0000000000 -0.0082750862 0.0000000000 -0.0126037857 >
0.0186345091 0.0000000000
BO21 0.2065670376 -0.3062836196 0.0000000000 -0.1011578997 >
0.0000000000 0.0076721711 0.0000000000 0.0889746229 >
-0.0791594108 0.0000000000
BO32 0.0467038376 0.5880648499 0.0000000000 0.0548026908 >
0.0000000000 0.0065123745 0.0000000000 0.0118821674 >
0.2268002727 0.0000000000
BO43 0.3910010700 -0.1668373587 0.0000000000 -0.0612639928 >
0.0000000000 0.1302662247 0.0000000000 0.0944596703 >
-0.0355105539 0.0000000000
BO54 -0.2646673684 -0.2766766013 0.0000000000 -0.2079211424 >
0.0000000000 -0.1175217052 0.0000000000 -0.1581547636 >
-0.1679766241 0.0000000000
BO61 0.2190452013 0.2613091711 0.0000000000 0.0950692409 >
0.0000000000 0.0247557468 0.0000000000 0.0861972121 >
0.0709696399 0.0000000000
BO65 -0.0156339914 -0.3247185699 0.0000000000 0.0379986765 >
0.0000000000 -0.0137359525 0.0000000000 -0.0059064084 >
-0.1420187758 0.0000000000
BO71 0.0343028818 -0.2432720642 0.0000000000 -0.1300543862 >
0.0000000000 0.0259576862 0.0000000000 -0.0109062913 >
-0.0586712904 0.0000000000
BO87 0.2172651320 0.7887175496 0.0000000000 0.2502650420 >
0.0000000000 0.0952175452 0.0000000000 0.0714059581 >
0.2437279835 0.0000000000
BO92 0.5077014017 0.7277784928 0.0000000000 0.2425514672 >
0.0000000000 0.1728960586 0.0000000000 0.1706573210 >
0.2425646822 0.0000000000
BO103 -0.4165211876 0.7724138195 0.0000000000 0.2574874542 >
0.0000000000 -0.1423557807 0.0000000000 -0.1398067253 >
0.2577066145 0.0000000000
BO114 -0.8681364730 -0.0057568469 0.0000000000 -0.0019300442 >
0.0000000000 -0.2859582807 0.0000000000 -0.2887077367 >
-0.0019327195 0.0000000000
BO125 -0.4179661760 -0.7568778728 0.0000000000 -0.2522240961 >
0.0000000000 -0.1428393911 0.0000000000 -0.1403100050 >
-0.2525054458 0.0000000000
BO136 0.3724048391 -0.7270644556 0.0000000000 -0.2429050604 >
0.0000000000 0.1274599589 0.0000000000 0.1250620814 >
-0.2425229668 0.0000000000
STOP
POLARIZABLE POINTS
CT1 -4.6253935878 -0.8210960875 0.0000000053
2.0742393821 2.3217866666 0.6712900645 1.6955796463 >
-0.0000000110 -0.0000000072 0.6884715457 0.0000006212 >
0.0000009252
CT2 2.8982217497 1.1575709142 0.0000000407
1.9219581001 2.3119290229 0.5124107184 -0.3512603743 >
0.0000000701 0.0000000903 -0.3591861470 -0.0000012328 >
0.0000018111
CT3 -0.7304939858 -1.2109807147 0.5474715666
8.3086840794 7.6192041022 4.9198465981 0.2603645431 >
-1.6073833877 -0.1796463493 1.3511387760 -0.2132337777 >
0.1526011654
CT4 0.7406188278 2.0370602504 0.5442246019
7.5660703190 7.7714212703 5.2566945601 0.3766194603 >
0.4947171472 0.8839031511 -0.2124096932 0.0131536241 >
0.0460317163
CT5 -1.1172147161 1.1471016861 0.0000000479
2.0190139912 2.2161439677 0.4686885557 0.3091322549 >
-0.0000001530 0.0000000709 0.3368924793 -0.0000004324 >
0.0000004466
CT6 0.8943474212 -2.3029292978 0.0000000570
2.5858214621 1.6415198050 0.5304447074 0.0183089902 >
0.0000001083 -0.0000000998 0.0219936286 -0.0000017823 >
0.0000004147
CT7 -3.3254534157 0.0047918097 0.0000000144
4.3769612679 0.6570062171 0.4750300816 -0.1415157704 >
0.0000000454 -0.0000000050 0.0407467570 0.0000007058 >
0.0000004126
CT8 2.7601564094 -0.8645695181 -0.5416851622
8.3060411221 8.3089966160 5.4068864598 -0.5196156908 >
-0.6733048625 1.0438254016 -0.8431583469 0.0677658424 >
0.0389619813
CT9 -1.1433417339 3.4554002446 0.0000000044
2.9241956270 4.9089955455 1.7350485286 -1.7395239779 >
-0.0000000120 0.0000000389 -1.7123916486 0.0000002593 >
-0.0000012162
CT10 2.8893415281 3.4827580336 0.0000000045
2.9258001002 4.9897144146 1.7777450839 1.8280838308 >
0.0000000121 0.0000000385 1.7578277897 -0.0000008706 >
0.0000002361
CT11 2.9049746554 -3.4819672583 0.0000000071
2.9182673683 4.9621306996 1.7706735866 -1.8218611103 >
0.0000000266 -0.0000000571 -1.7180846561 0.0000003595 >
-0.0000012377
CT12 -4.4202060483 0.3391961170 -0.4858701248
3.7361935655 1.2702657701 1.8297179259 -0.3016477474 >
1.0005502901 -0.4593389821 -0.1356579629 0.4188050105 >
-0.5021611999
CT13 -4.4202060764 0.3391961440 0.4858701058
3.7361935009 1.2702658381 1.8297174349 -0.3016477934 >
-1.0005503380 0.4593389900 -0.1356579896 -0.4188040658 >
0.5021616331
CT14 4.9330380424 0.0132746427 0.0000000044
6.1062626769 1.8290846084 1.7330091167 0.0373865777 >
0.0000000379 -0.0000000016 0.0664589892 0.0000010191 >
0.0000006389
CT15 -1.1231361019 -3.4903360009 0.0000000044
3.0227964774 4.9809308524 1.7344511641 1.6869281552 >
-0.0000000223 -0.0000000309 1.7078148586 -0.0000009834 >
0.0000003213
CT16 -0.7304937519 -1.2109807610 -0.5474716367
8.3086872421 7.6192069685 4.9198486023 0.2603647722 >
1.6073831811 0.1796462178 1.3511395686 0.2132293392 >
-0.1525969289
CT17 0.7406187880 2.0370601810 -0.5442246508
7.5660713542 7.7714225226 5.2566956099 0.3766194964 >
-0.4947171316 -0.8839030255 -0.2124098020 -0.0131580040 >
-0.0460291994
CT18 2.7601564422 -0.8645696027 0.5416851099
8.3060397654 8.3089953991 5.4068855223 -0.5196155455 >
0.6733049984 -1.0438254400 -0.8431581529 -0.0677689696 >
-0.0389587165
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 0.002792I A.U.
2.0736800857 2.3211865301 0.6717434289 1.6937458729 >
-0.0000000110 -0.0000000072 0.6880193633 -0.0000000042 >
-0.0000000101
CT 2 2.8982217497 1.1575709142 0.0000000407
1.9219645657 2.3112797204 0.5123095255 -0.3518466447 >
0.0000000699 0.0000000908 -0.3611293646 -0.0000000050 >
0.0000000038
CT 3 -0.7304939858 -1.2109807147 0.5474715666
8.3039840685 7.6178995027 4.9194777146 0.2647764261 >
-1.6054832747 -0.1847632984 1.3638715488 -0.2129507922 >
0.1523731587
CT 4 0.7406188278 2.0370602504 0.5442246019
7.5704068518 7.7649808026 5.2566193606 0.3764862954 >
0.4948135157 0.8792822135 -0.2204016204 0.0132856852 >
0.0462021286
CT 5 -1.1172147161 1.1471016861 0.0000000479
2.0198544264 2.2104793361 0.4687156063 0.3114677606 >
-0.0000001530 0.0000000714 0.3363956836 -0.0000000262 >
-0.0000000138
CT 6 0.8943474212 -2.3029292978 0.0000000570
2.5851691487 1.6420226568 0.5307244881 0.0177963585 >
0.0000001080 -0.0000000991 0.0229665241 0.0000000129 >
-0.0000000068
CT 7 -3.3254534157 0.0047918097 0.0000000144
4.3769401927 0.6558719275 0.4752157475 -0.1417460076 >
0.0000000454 -0.0000000050 0.0413345176 0.0000000214 >
-0.0000000034
CT 8 2.7601564094 -0.8645695181 -0.5416851622
8.3038442632 8.3210896333 5.4062907168 -0.5245876743 >
-0.6737341380 1.0486634526 -0.8474156274 0.0676487050 >
0.0395509080
CT 9 -1.1433417339 3.4554002446 0.0000000044
2.9250331730 4.9103038848 1.7349148204 -1.7385302084 >
-0.0000000121 0.0000000389 -1.7113359354 -0.0000000056 >
0.0000000152
CT 10 2.8893415281 3.4827580336 0.0000000045
2.9258830196 4.9892046806 1.7776932136 1.8261650752 >
0.0000000121 0.0000000385 1.7560252938 0.0000000069 >
0.0000000171
CT 11 2.9049746554 -3.4819672583 0.0000000071
2.9185836087 4.9626950964 1.7706683598 -1.8201347596 >
0.0000000266 -0.0000000571 -1.7168206249 0.0000000139 >
-0.0000000256
CT 12 -4.4202060483 0.3391961170 -0.4858701248
3.7346718655 1.2700606866 1.8297194659 -0.3008061246 >
0.9998302978 -0.4586907680 -0.1344174385 0.4190039311 >
-0.5031587964
CT 13 -4.4202060764 0.3391961440 0.4858701058
3.7346718012 1.2700607546 1.8297193586 -0.3008061706 >
-0.9998303457 0.4586907759 -0.1344174653 -0.4190039489 >
0.5031588081
CT 14 4.9330380424 0.0132746427 0.0000000044
6.1033535539 1.8267199950 1.7324546057 0.0376006867 >
0.0000000379 -0.0000000015 0.0669715121 0.0000000166 >
-0.0000000010
CT 15 -1.1231361019 -3.4903360009 0.0000000044
3.0240772100 4.9816179971 1.7345406183 1.6864921681 >
-0.0000000224 -0.0000000309 1.7065786933 -0.0000000100 >
-0.0000000133
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
8.3039872282 7.6179023683 4.9194799841 0.2647766588 >
1.6054830684 0.1847631660 1.3638723481 0.2129507680 >
-0.1523731454
CT 17 0.7406187880 2.0370601810 -0.5442246508
7.5704078880 7.7649820537 5.2566202620 0.3764863312 >
-0.4948135001 -0.8792820883 -0.2204017317 -0.0132856847 >
-0.0462021175
CT 18 2.7601564422 -0.8645696027 0.5416851099
8.3038429073 8.3210884127 5.4062897627 -0.5245875276 >
0.6737342741 -1.0486634914 -0.8474154332 -0.0676486852 >
-0.0395509053
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 0.015107I A.U.
2.0723202902 2.3212096339 0.6717361201 1.6914743449 >
-0.0000000110 -0.0000000072 0.6878288374 -0.0000000042 >
-0.0000000101
CT 2 2.8982217497 1.1575709142 0.0000000407
1.9232216095 2.3138704071 0.5128063652 -0.3530800903 >
0.0000000697 0.0000000904 -0.3621164711 -0.0000000049 >
0.0000000039
CT 3 -0.7304939858 -1.2109807147 0.5474715666
8.2853017587 7.5989371382 4.9137096614 0.2659432311 >
-1.6006149896 -0.1821305862 1.3543660008 -0.2133511332 >
0.1517384884
CT 4 0.7406188278 2.0370602504 0.5442246019
7.5536715880 7.7517168069 5.2503693321 0.3739100620 >
0.4932949762 0.8776282756 -0.2171054803 0.0135799704 >
0.0469366765
CT 5 -1.1172147161 1.1471016861 0.0000000479
2.0211489113 2.2130880955 0.4691921083 0.3130029206 >
-0.0000001525 0.0000000710 0.3372591608 -0.0000000262 >
-0.0000000137
CT 6 0.8943474212 -2.3029292978 0.0000000570
2.5883958337 1.6424062575 0.5310890337 0.0175247352 >
0.0000001078 -0.0000000989 0.0229854669 0.0000000129 >
-0.0000000069
CT 7 -3.3254534157 0.0047918097 0.0000000144
4.3740594252 0.6567675929 0.4752539590 -0.1416947366 >
0.0000000453 -0.0000000050 0.0413924811 0.0000000214 >
-0.0000000034
CT 8 2.7601564094 -0.8645695181 -0.5416851622
8.2846907952 8.2965574624 5.3993339134 -0.5233167360 >
-0.6710950428 1.0439772130 -0.8417777135 0.0666267382 >
0.0402614445
CT 9 -1.1433417339 3.4554002446 0.0000000044
2.9250980459 4.9067874778 1.7344080269 -1.7352294388 >
-0.0000000121 0.0000000388 -1.7084874593 -0.0000000056 >
0.0000000151
CT 10 2.8893415281 3.4827580336 0.0000000045
2.9259391182 4.9855174749 1.7771697128 1.8232893993 >
0.0000000121 0.0000000384 1.7532972935 0.0000000069 >
0.0000000170
CT 11 2.9049746554 -3.4819672583 0.0000000071
2.9186341607 4.9590938297 1.7701569670 -1.8172031549 >
0.0000000266 -0.0000000570 -1.7140843852 0.0000000139 >
-0.0000000256
CT 12 -4.4202060483 0.3391961170 -0.4858701248
3.7286404896 1.2707981100 1.8293930619 -0.3004265666 >
0.9981578333 -0.4590653899 -0.1343959897 0.4187879645 >
-0.5029234444
CT 13 -4.4202060764 0.3391961440 0.4858701058
3.7286404257 1.2707981779 1.8293929547 -0.3004266126 >
-0.9981578811 0.4590653978 -0.1343960165 -0.4187879824 >
0.5029234561
CT 14 4.9330380424 0.0132746427 0.0000000044
6.0980401508 1.8288915195 1.7320348818 0.0375616930 >
0.0000000378 -0.0000000015 0.0668457956 0.0000000165 >
-0.0000000010
CT 15 -1.1231361019 -3.4903360009 0.0000000044
3.0239543198 4.9781018959 1.7340494969 1.6832325101 >
-0.0000000223 -0.0000000308 1.7035347794 -0.0000000100 >
-0.0000000132
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
8.2853049083 7.5989399933 4.9137119277 0.2659434653 >
1.6006147838 0.1821304545 1.3543667956 0.2133511089 >
-0.1517384753
CT 17 0.7406187880 2.0370601810 -0.5442246508
7.5536726199 7.7517180551 5.2503702322 0.3739100972 >
-0.4932949607 -0.8776281506 -0.2171055907 -0.0135799699 >
-0.0469366653
CT 18 2.7601564422 -0.8645696027 0.5416851099
8.2846894437 8.2965562479 5.3993329608 -0.5233165892 >
0.6710951784 -1.0439772517 -0.8417775200 -0.0666267184 >
-0.0402614419
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 0.039002I A.U.
2.0644370461 2.3211875567 0.6716872592 1.6783480023 >
-0.0000000109 -0.0000000072 0.6866817296 -0.0000000042 >
-0.0000000100
CT 2 2.8982217497 1.1575709142 0.0000000407
1.9303056025 2.3285408165 0.5156758216 -0.3601039614 >
0.0000000684 0.0000000880 -0.3677620482 -0.0000000044 >
0.0000000042
CT 3 -0.7304939858 -1.2109807147 0.5474715666
8.1777334825 7.4902336728 4.8802940061 0.2724001714 >
-1.5726157648 -0.1673680165 1.3008897886 -0.2156590195 >
0.1480919214
CT 4 0.7406188278 2.0370602504 0.5442246019
7.4572978475 7.6745320924 5.2141388481 0.3592766867 >
0.4845952430 0.8678816820 -0.1986989898 0.0152737179 >
0.0511571012
CT 5 -1.1172147161 1.1471016861 0.0000000479
2.0284435831 2.2278301477 0.4719427707 0.3217606185 >
-0.0000001496 0.0000000686 0.3422006088 -0.0000000263 >
-0.0000000131
CT 6 0.8943474212 -2.3029292978 0.0000000570
2.6067519919 1.6445290299 0.5331955318 0.0159648311 >
0.0000001061 -0.0000000980 0.0230748108 0.0000000130 >
-0.0000000074
CT 7 -3.3254534157 0.0047918097 0.0000000144
4.3573059360 0.6618600443 0.4754707430 -0.1413874613 >
0.0000000449 -0.0000000049 0.0417245892 0.0000000213 >
-0.0000000034
CT 8 2.7601564094 -0.8645695181 -0.5416851622
8.1746614957 8.1565475983 5.3590908454 -0.5159891148 >
-0.6559892544 1.0173765913 -0.8100333569 0.0607784614 >
0.0443368260
CT 9 -1.1433417339 3.4554002446 0.0000000044
2.9252795956 4.8863422656 1.7314413508 -1.7161862179 >
-0.0000000120 0.0000000381 -1.6920202162 -0.0000000055 >
0.0000000150
CT 10 2.8893415281 3.4827580336 0.0000000045
2.9260741875 4.9640585090 1.7741063110 1.8066553279 >
0.0000000120 0.0000000378 1.7375110972 0.0000000068 >
0.0000000169
CT 11 2.9049746554 -3.4819672583 0.0000000071
2.9187317179 4.9381405057 1.7671634770 -1.8002531305 >
0.0000000263 -0.0000000561 -1.6982586512 0.0000000138 >
-0.0000000253
CT 12 -4.4202060483 0.3391961170 -0.4858701248
3.6938953096 1.2749250017 1.8274327895 -0.2982254767 >
0.9885067347 -0.4611448158 -0.1342637611 0.4175206969 >
-0.5015259186
CT 13 -4.4202060764 0.3391961440 0.4858701058
3.6938952479 1.2749250692 1.8274326825 -0.2982255225 >
-0.9885067820 0.4611448238 -0.1342637879 -0.4175207148 >
0.5015259303
CT 14 4.9330380424 0.0132746427 0.0000000044
6.0671620693 1.8411628510 1.7295691631 0.0373414084 >
0.0000000372 -0.0000000015 0.0661246784 0.0000000164 >
-0.0000000010
CT 15 -1.1231361019 -3.4903360009 0.0000000044
3.0230373593 4.9576398063 1.7311733704 1.6644187030 >
-0.0000000220 -0.0000000304 1.6859483425 -0.0000000099 >
-0.0000000131
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
8.1777365739 7.4902364678 4.8802962539 0.2724004142 >
1.5726155622 0.1673678886 1.3008905583 0.2156589948 >
-0.1480919090
CT 17 0.7406187880 2.0370601810 -0.5442246508
7.4572988547 7.6745333238 5.2141397405 0.3592767187 >
-0.4845952279 -0.8678815583 -0.1986990950 -0.0152737174 >
-0.0511570897
CT 18 2.7601564422 -0.8645696027 0.5416851099
8.1746601692 8.1565464181 5.3590899015 -0.5159889678 >
0.6559893877 -1.0173766285 -0.8100331668 -0.0607784414 >
-0.0443368236
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 0.077996I A.U.
2.0377977740 2.3192056700 0.6714401161 1.6345209734 >
-0.0000000105 -0.0000000074 0.6822839418 -0.0000000041 >
-0.0000000099
CT 2 2.8982217497 1.1575709142 0.0000000407
1.9516999500 2.3738001886 0.5252190527 -0.3822737754 >
0.0000000641 0.0000000806 -0.3858533235 -0.0000000026 >
0.0000000053
CT 3 -0.7304939858 -1.2109807147 0.5474715666
7.8237688531 7.1378916121 4.7677507207 0.2906447396 >
-1.4808797455 -0.1232799503 1.1390875483 -0.2232764509 >
0.1361866829
CT 4 0.7406188278 2.0370602504 0.5442246019
7.1399843873 7.4113279281 5.0918549513 0.3134243337 >
0.4564618250 0.8333238899 -0.1446168167 0.0208392783 >
0.0649284521
CT 5 -1.1172147161 1.1471016861 0.0000000479
2.0504706941 2.2729645124 0.4810751915 0.3495830551 >
-0.0000001401 0.0000000611 0.3580719712 -0.0000000265 >
-0.0000000113
CT 6 0.8943474212 -2.3029292978 0.0000000570
2.6643401343 1.6504179058 0.5402135298 0.0108841899 >
0.0000001008 -0.0000000947 0.0231398873 0.0000000135 >
-0.0000000089
CT 7 -3.3254534157 0.0047918097 0.0000000144
4.3000446036 0.6778503420 0.4761434767 -0.1402271063 >
0.0000000436 -0.0000000047 0.0427952051 0.0000000210 >
-0.0000000034
CT 8 2.7601564094 -0.8645695181 -0.5416851622
7.8153922365 7.7097730127 5.2242615546 -0.4917366196 >
-0.6073330662 0.9341580632 -0.7136434491 0.0419654801 >
0.0575608100
CT 9 -1.1433417339 3.4554002446 0.0000000044
2.9234654785 4.8164772060 1.7210575265 -1.6530257978 >
-0.0000000117 0.0000000357 -1.6369965032 -0.0000000055 >
0.0000000147
CT 10 2.8893415281 3.4827580336 0.0000000045
2.9241522131 4.8905176628 1.7633964031 1.7509572440 >
0.0000000117 0.0000000357 1.6845789646 0.0000000065 >
0.0000000164
CT 11 2.9049746554 -3.4819672583 0.0000000071
2.9166225249 4.8663862474 1.7566855593 -1.7435848078 >
0.0000000252 -0.0000000532 -1.6452929812 0.0000000133 >
-0.0000000246
CT 12 -4.4202060483 0.3391961170 -0.4858701248
3.5792551520 1.2870737423 1.8199648348 -0.2907901148 >
0.9564652314 -0.4670582871 -0.1337177382 0.4130546696 >
-0.4964077801
CT 13 -4.4202060764 0.3391961440 0.4858701058
3.5792550975 1.2870738084 1.8199647283 -0.2907901600 >
-0.9564652769 0.4670582954 -0.1337177651 -0.4130546874 >
0.4964077916
CT 14 4.9330380424 0.0132746427 0.0000000044
5.9619316331 1.8787457103 1.7208269082 0.0366585215 >
0.0000000354 -0.0000000015 0.0637804752 0.0000000159 >
-0.0000000010
CT 15 -1.1231361019 -3.4903360009 0.0000000044
3.0173976296 4.8875051917 1.7210898801 1.6019380732 >
-0.0000000209 -0.0000000289 1.6273143853 -0.0000000097 >
-0.0000000128
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
7.8237717535 7.1378942122 4.7677529060 0.2906450088 >
1.4808795534 0.1232798340 1.1390882425 0.2232764247 >
-0.1361866728
CT 17 0.7406187880 2.0370601810 -0.5442246508
7.1399853143 7.4113291026 5.0918558182 0.3134243555 >
-0.4564618113 -0.8333237709 -0.1446169066 -0.0208392778 >
-0.0649284393
CT 18 2.7601564422 -0.8645696027 0.5416851099
7.8153909914 7.7097719414 5.2242606400 -0.4917364721 >
0.6073331916 -0.9341580963 -0.7136432695 -0.0419654596 >
-0.0575608082
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 0.138651I A.U.
1.9693963606 2.3018265910 0.6702163105 1.5256538626 >
-0.0000000096 -0.0000000077 0.6676369544 -0.0000000040 >
-0.0000000095
CT 2 2.8982217497 1.1575709142 0.0000000407
1.9893238888 2.4612753659 0.5483374077 -0.4288737231 >
0.0000000540 0.0000000652 -0.4252151802 0.0000000013 >
0.0000000077
CT 3 -0.7304939858 -1.2109807147 0.5474715666
6.9841087808 6.3296874431 4.4827617858 0.3174096805 >
-1.2661321219 -0.0424232640 0.8291794947 -0.2412628108 >
0.1085951455
CT 4 0.7406188278 2.0370602504 0.5442246019
6.3864058848 6.7384267385 4.7808111125 0.2174121291 >
0.3923666070 0.7390472540 -0.0505012054 0.0339511069 >
0.0966898491
CT 5 -1.1172147161 1.1471016861 0.0000000479
2.0891712006 2.3584439098 0.5031152935 0.4090637163 >
-0.0000001185 0.0000000461 0.3929065047 -0.0000000269 >
-0.0000000070
CT 6 0.8943474212 -2.3029292978 0.0000000570
2.7809246808 1.6564629238 0.5572781751 -0.0007756021 >
0.0000000881 -0.0000000851 0.0219583845 0.0000000147 >
-0.0000000125
CT 7 -3.3254534157 0.0047918097 0.0000000144
4.1487377493 0.7110971693 0.4774403374 -0.1364774033 >
0.0000000402 -0.0000000043 0.0451446738 0.0000000202 >
-0.0000000034
CT 8 2.7601564094 -0.8645695181 -0.5416851622
6.9769500728 6.7216879586 4.8871179455 -0.4331338605 >
-0.4981077822 0.7593700275 -0.5266726219 0.0000035960 >
0.0877432484
CT 9 -1.1433417339 3.4554002446 0.0000000044
2.9023519801 4.6313262522 1.6918938168 -1.4995551192 >
-0.0000000110 0.0000000305 -1.5006757937 -0.0000000053 >
0.0000000139
CT 10 2.8893415281 3.4827580336 0.0000000045
2.9030152614 4.6949615274 1.7333980820 1.6122225266 >
0.0000000109 0.0000000310 1.5523364512 0.0000000058 >
0.0000000152
CT 11 2.9049746554 -3.4819672583 0.0000000071
2.8946847177 4.6756851369 1.7272538436 -1.6029228122 >
0.0000000227 -0.0000000465 -1.5135678769 0.0000000121 >
-0.0000000229
CT 12 -4.4202060483 0.3391961170 -0.4858701248
3.3039424934 1.3069121280 1.7951303244 -0.2718728698 >
0.8782794955 -0.4753422598 -0.1316566826 0.4004235329 >
-0.4809178137
CT 13 -4.4202060764 0.3391961440 0.4858701058
3.3039424553 1.3069121906 1.7951302198 -0.2718729134 >
-0.8782795369 0.4753422687 -0.1316567097 -0.4004235504 >
0.4809178251
CT 14 4.9330380424 0.0132746427 0.0000000044
5.6864884666 1.9501318067 1.6954713230 0.0351670078 >
0.0000000311 -0.0000000013 0.0583170507 0.0000000147 >
-0.0000000010
CT 15 -1.1231361019 -3.4903360009 0.0000000044
2.9858644895 4.7005433356 1.6926392287 1.4497815507 >
-0.0000000184 -0.0000000255 1.4828950874 -0.0000000090 >
-0.0000000120
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
6.9841112348 6.3296895991 4.4827638134 0.3174100008 >
1.2661319545 0.0424231718 0.8291800482 0.2412627810 >
-0.1085951409
CT 17 0.7406187880 2.0370601810 -0.5442246508
6.3864066256 6.7384277703 4.7808119147 0.2174121300 >
-0.3923665963 -0.7390471475 -0.0505012680 -0.0339511063 >
-0.0966898333
CT 18 2.7601564422 -0.8645696027 0.5416851099
6.9769490148 6.7216871234 4.8871171036 -0.4331337125 >
0.4981078895 -0.7593700524 -0.5266724614 -0.0000035741 >
-0.0877432481
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 0.233223I A.U.
1.8247713984 2.2186281971 0.6647025735 1.3120874654 >
-0.0000000080 -0.0000000080 0.6242957751 -0.0000000036 >
-0.0000000086
CT 2 2.8982217497 1.1575709142 0.0000000407
1.9969737702 2.5298323311 0.5880084500 -0.4862136149 >
0.0000000374 0.0000000437 -0.4762066471 0.0000000074 >
0.0000000116
CT 3 -0.7304939858 -1.2109807147 0.5474715666
5.5271350328 4.9927284579 3.9111809778 0.3177279193 >
-0.9066932472 0.0375811361 0.4721264239 -0.2697201241 >
0.0638281255
CT 4 0.7406188278 2.0370602504 0.5442246019
5.0778267788 5.4494983651 4.1540437896 0.0875026484 >
0.2882537851 0.5506291194 0.0274210084 0.0557552184 >
0.1466577882
CT 5 -1.1172147161 1.1471016861 0.0000000479
2.0966893554 2.4212710008 0.5408223776 0.4856973610 >
-0.0000000834 0.0000000268 0.4398999676 -0.0000000276 >
0.0000000002
CT 6 0.8943474212 -2.3029292978 0.0000000570
2.8906164712 1.6294628036 0.5865720003 -0.0188522799 >
0.0000000662 -0.0000000649 0.0156853960 0.0000000170 >
-0.0000000181
CT 7 -3.3254534157 0.0047918097 0.0000000144
3.8128257903 0.7512451029 0.4780219867 -0.1257094784 >
0.0000000338 -0.0000000034 0.0478518394 0.0000000184 >
-0.0000000033
CT 8 2.7601564094 -0.8645695181 -0.5416851622
5.5495747136 5.1771837585 4.2252166493 -0.3271557326 >
-0.3290577656 0.5128545053 -0.3021885671 -0.0629206510 >
0.1349775091
CT 9 -1.1433417339 3.4554002446 0.0000000044
2.7904615189 4.2159037108 1.6190522752 -1.2167031615 >
-0.0000000094 0.0000000223 -1.2395834300 -0.0000000049 >
0.0000000124
CT 10 2.8893415281 3.4827580336 0.0000000045
2.7915334237 4.2582207015 1.6587551325 1.3435319620 >
0.0000000092 0.0000000232 1.2953064352 0.0000000048 >
0.0000000132
CT 11 2.9049746554 -3.4819672583 0.0000000071
2.7808467004 4.2486734841 1.6536754162 -1.3319297604 >
0.0000000180 -0.0000000353 -1.2595467938 0.0000000102 >
-0.0000000200
CT 12 -4.4202060483 0.3391961170 -0.4858701248
2.8038637068 1.3069879730 1.7197785704 -0.2338823516 >
0.7320179695 -0.4687821721 -0.1247683056 0.3696829074 >
-0.4413898055
CT 13 -4.4202060764 0.3391961440 0.4858701058
2.8038636940 1.3069880283 1.7197784718 -0.2338823914 >
-0.7320180033 0.4687821816 -0.1247683320 -0.3696829240 >
0.4413898161
CT 14 4.9330380424 0.0132746427 0.0000000044
5.0915062736 2.0039408693 1.6285317967 0.0322537655 >
0.0000000237 -0.0000000009 0.0486598640 0.0000000128 >
-0.0000000008
CT 15 -1.1231361019 -3.4903360009 0.0000000044
2.8512482293 4.2787804404 1.6209047750 1.1693594678 >
-0.0000000139 -0.0000000197 1.2098872198 -0.0000000080 >
-0.0000000107
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
5.5271367419 4.9927299013 3.9111826928 0.3177282913 >
0.9066931223 -0.0375811955 0.4721268249 0.2697200882 >
-0.0638281303
CT 17 0.7406187880 2.0370601810 -0.5442246508
5.0778272170 5.4494991339 4.1540444629 0.0875026227 >
-0.2882537788 -0.5506290379 0.0274209710 -0.0557552179 >
-0.1466577673
CT 18 2.7601564422 -0.8645696027 0.5416851099
5.5495739615 5.1771832711 4.2252159482 -0.3271555881 >
0.3290578435 -0.5128545202 -0.3021884283 0.0629206756 >
-0.1349775111
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 0.385897I A.U.
1.5619294739 1.9703925187 0.6433684938 0.9763670516 >
-0.0000000058 -0.0000000074 0.5229435009 -0.0000000030 >
-0.0000000070
CT 2 2.8982217497 1.1575709142 0.0000000407
1.8402166110 2.3806553258 0.6203423313 -0.4941556660 >
0.0000000197 0.0000000235 -0.4835460660 0.0000000125 >
0.0000000148
CT 3 -0.7304939858 -1.2109807147 0.5474715666
3.7380677361 3.4133340046 3.0185478939 0.2515349457 >
-0.5033084707 0.0641075483 0.2259863967 -0.2854292410 >
0.0196623203
CT 4 0.7406188278 2.0370602504 0.5442246019
3.4721421869 3.7315957658 3.1774381745 -0.0137474383 >
0.1714753053 0.3119931284 0.0304443221 0.0764016782 >
0.1870426034
CT 5 -1.1172147161 1.1471016861 0.0000000479
1.9330135308 2.2724046102 0.5725203298 0.5084765648 >
-0.0000000454 0.0000000115 0.4546186864 -0.0000000266 >
0.0000000073
CT 6 0.8943474212 -2.3029292978 0.0000000570
2.7480340358 1.4812949435 0.6083974843 -0.0326236836 >
0.0000000400 -0.0000000379 0.0013157847 0.0000000193 >
-0.0000000226
CT 7 -3.3254534157 0.0047918097 0.0000000144
3.1778270154 0.7527524568 0.4705560771 -0.1005298186 >
0.0000000245 -0.0000000022 0.0441384654 0.0000000151 >
-0.0000000031
CT 8 2.7601564094 -0.8645695181 -0.5416851622
3.8029268669 3.4530141524 3.2187580858 -0.1911339486 >
-0.1614196828 0.2789741438 -0.1324461123 -0.1146758329 >
0.1745232482
CT 9 -1.1433417339 3.4554002446 0.0000000044
2.4366888192 3.4291021280 1.4540766628 -0.8283196597 >
-0.0000000068 0.0000000134 -0.8606357173 -0.0000000043 >
0.0000000102
CT 10 2.8893415281 3.4827580336 0.0000000045
2.4377670048 3.4457685137 1.4899306833 0.9454520855 >
0.0000000066 0.0000000143 0.9142689047 0.0000000037 >
0.0000000107
CT 11 2.9049746554 -3.4819672583 0.0000000071
2.4234825566 3.4484978170 1.4863458580 -0.9328409721 >
0.0000000119 -0.0000000220 -0.8863807646 0.0000000080 >
-0.0000000163
CT 12 -4.4202060483 0.3391961170 -0.4858701248
2.1115006153 1.2186463515 1.5314119563 -0.1750165495 >
0.5234747911 -0.4133735035 -0.1073820437 0.3080544227 >
-0.3653311764
CT 13 -4.4202060764 0.3391961440 0.4858701058
2.1115006254 1.2186463943 1.5314118724 -0.1750165821 >
-0.5234748147 0.4133735124 -0.1073820670 -0.3080544372 >
0.3653311855
CT 14 4.9330380424 0.0132746427 0.0000000044
4.0375212071 1.8826294396 1.4678220908 0.0263719388 >
0.0000000149 -0.0000000003 0.0351554884 0.0000000104 >
-0.0000000006
CT 15 -1.1231361019 -3.4903360009 0.0000000044
2.4633720301 3.4798529427 1.4565157487 0.7879941314 >
-0.0000000085 -0.0000000126 0.8239572212 -0.0000000065 >
-0.0000000089
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
3.7380686217 3.4133346940 3.0185491355 0.2515353116 >
0.5033083957 -0.0641075787 0.2259866975 0.2854291993 >
-0.0196623352
CT 17 0.7406187880 2.0370601810 -0.5442246508
3.4721423146 3.7315962112 3.1774386535 -0.0137474796 >
-0.1714753031 -0.3119930794 0.0304442938 -0.0764016783 >
-0.1870425776
CT 18 2.7601564422 -0.8645696027 0.5416851099
3.8029264527 3.4530139934 3.2187575915 -0.1911338213 >
0.1614197277 -0.2789741511 -0.1324459958 0.1146758598 >
-0.1745232525
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 0.649114I A.U.
1.1499389042 1.4858826123 0.5745226055 0.5647197980 >
-0.0000000034 -0.0000000057 0.3555515134 -0.0000000023 >
-0.0000000051
CT 2 2.8982217497 1.1575709142 0.0000000407
1.3986796172 1.8277694850 0.5772221153 -0.3910665105 >
0.0000000076 0.0000000099 -0.3843523077 0.0000000124 >
0.0000000138
CT 3 -0.7304939858 -1.2109807147 0.5474715666
2.1247061238 1.9945872800 1.9556497706 0.1424921945 >
-0.2057403695 0.0463429088 0.0924746464 -0.2416608932 >
0.0018548883
CT 4 0.7406188278 2.0370602504 0.5442246019
2.0148649713 2.1209083346 2.0319999341 -0.0461547348 >
0.0803352742 0.1276273888 0.0004262911 0.0759014550 >
0.1711228796
CT 5 -1.1172147161 1.1471016861 0.0000000479
1.4695389400 1.7461033229 0.5375644405 0.4053651763 >
-0.0000000181 0.0000000036 0.3778486725 -0.0000000209 >
0.0000000095
CT 6 0.8943474212 -2.3029292978 0.0000000570
2.1135849786 1.1302215572 0.5628053567 -0.0274907212 >
0.0000000187 -0.0000000160 -0.0124423995 0.0000000180 >
-0.0000000207
CT 7 -3.3254534157 0.0047918097 0.0000000144
2.2071034761 0.6530228674 0.4320566413 -0.0592395865 >
0.0000000142 -0.0000000012 0.0235015308 0.0000000106 >
-0.0000000022
CT 8 2.7601564094 -0.8645695181 -0.5416851622
2.1917517903 1.9707994000 2.0536466837 -0.0758647586 >
-0.0562152974 0.1192176622 -0.0392023730 -0.1129199079 >
0.1637474232
CT 9 -1.1433417339 3.4554002446 0.0000000044
1.7450195828 2.2736616279 1.1337169215 -0.4369148524 >
-0.0000000039 0.0000000065 -0.4583495752 -0.0000000034 >
0.0000000074
CT 10 2.8893415281 3.4827580336 0.0000000045
1.7435011622 2.2753767693 1.1611000654 0.5095507352 >
0.0000000037 0.0000000069 0.4970150051 0.0000000027 >
0.0000000076
CT 11 2.9049746554 -3.4819672583 0.0000000071
1.7283900961 2.2857215503 1.1589960169 -0.4988151050 >
0.0000000062 -0.0000000110 -0.4801843608 0.0000000057 >
-0.0000000118
CT 12 -4.4202060483 0.3391961170 -0.4858701248
1.3488811033 0.9768941438 1.1811491807 -0.1067519302 >
0.2988145909 -0.2967431830 -0.0772470643 0.2141083434 >
-0.2605872364
CT 13 -4.4202060764 0.3391961440 0.4858701058
1.3488811206 0.9768941704 1.1811491222 -0.1067519522 >
-0.2988146043 0.2967431899 -0.0772470817 -0.2141083545 >
0.2605872432
CT 14 4.9330380424 0.0132746427 0.0000000044
2.5958438847 1.4419418000 1.1455291728 0.0173668791 >
0.0000000075 -0.0000000000 0.0202777702 0.0000000076 >
-0.0000000004
CT 15 -1.1231361019 -3.4903360009 0.0000000044
1.7448197160 2.3090429521 1.1352858629 0.4113193726 >
-0.0000000041 -0.0000000065 0.4301761040 -0.0000000047 >
-0.0000000067
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
2.1247064347 1.9945874709 1.9556504882 0.1424924657 >
0.2057403344 -0.0463429217 0.0924748654 0.2416608543 >
-0.0018549072
CT 17 0.7406187880 2.0370601810 -0.5442246508
2.0148649286 2.1209085254 2.0320002024 -0.0461547704 >
-0.0803352743 -0.1276273663 0.0004262668 -0.0759014558 >
-0.1711228543
CT 18 2.7601564422 -0.8645696027 0.5416851099
2.1917516236 1.9707994195 2.0536464091 -0.0758646684 >
0.0562153174 -0.1192176651 -0.0392022895 0.1129199325 >
-0.1637474279
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 1.153904I A.U.
0.6493478831 0.8526220471 0.4128448644 0.2197988352 >
-0.0000000015 -0.0000000033 0.1733952469 -0.0000000015 >
-0.0000000032
CT 2 2.8982217497 1.1575709142 0.0000000407
0.7783757358 1.0118670275 0.4079267323 -0.2092499636 >
0.0000000018 0.0000000030 -0.2071415255 0.0000000071 >
0.0000000082
CT 3 -0.7304939858 -1.2109807147 0.5474715666
0.9620216638 0.9348621955 0.9942281583 0.0583932354 >
-0.0584116838 0.0228419898 0.0274670288 -0.1367979243 >
0.0060438463
CT 4 0.7406188278 2.0370602504 0.5442246019
0.9319681589 0.9601301134 1.0190719314 -0.0326882578 >
0.0287428935 0.0336584767 -0.0103623315 0.0490231647 >
0.0968647960
CT 5 -1.1172147161 1.1471016861 0.0000000479
0.8134998652 0.9742315751 0.3883880656 0.2129047942 >
-0.0000000048 0.0000000006 0.2135724863 -0.0000000111 >
0.0000000059
CT 6 0.8943474212 -2.3029292978 0.0000000570
1.1568598342 0.6440869739 0.3997110738 -0.0110314928 >
0.0000000066 -0.0000000044 -0.0109006641 0.0000000115 >
-0.0000000119
CT 7 -3.3254534157 0.0047918097 0.0000000144
1.1392729700 0.4366367954 0.3263136728 -0.0213557594 >
0.0000000064 -0.0000000007 -0.0018166681 0.0000000062 >
-0.0000000011
CT 8 2.7601564094 -0.8645695181 -0.5416851622
0.9993549421 0.9048290716 1.0274476042 -0.0192910488 >
-0.0102612476 0.0371243911 -0.0057998042 -0.0619674893 >
0.0980266754
CT 9 -1.1433417339 3.4554002446 0.0000000044
0.9108076392 1.1007188217 0.6716721564 -0.1619737364 >
-0.0000000017 0.0000000024 -0.1686300458 -0.0000000020 >
0.0000000041
CT 10 2.8893415281 3.4827580336 0.0000000045
0.9069901358 1.0995557820 0.6858788774 0.1860472651 >
0.0000000015 0.0000000026 0.1841830315 0.0000000016 >
0.0000000042
CT 11 2.9049746554 -3.4819672583 0.0000000071
0.8968597664 1.1084940248 0.6848377920 -0.1797919393 >
0.0000000024 -0.0000000042 -0.1764284167 0.0000000032 >
-0.0000000065
CT 12 -4.4202060483 0.3391961170 -0.4858701248
0.6784353954 0.6013891814 0.7154657304 -0.0491094292 >
0.1251849929 -0.1574422178 -0.0420715883 0.1123882688 >
-0.1473547774
CT 13 -4.4202060764 0.3391961440 0.4858701058
0.6784354062 0.6013891937 0.7154656997 -0.0491094402 >
-0.1251849989 0.1574422219 -0.0420715982 -0.1123882756 >
0.1473547814
CT 14 4.9330380424 0.0132746427 0.0000000044
1.2162140616 0.7964441886 0.6767824565 0.0084326069 >
0.0000000029 0.0000000000 0.0086030213 0.0000000042 >
-0.0000000001
CT 15 -1.1231361019 -3.4903360009 0.0000000044
0.9039235800 1.1191828950 0.6719022549 0.1512534079 >
-0.0000000015 -0.0000000026 0.1562147772 -0.0000000025 >
-0.0000000038
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
0.9620217288 0.9348622007 0.9942284643 0.0583933729 >
0.0584116711 -0.0228419948 0.0274671484 0.1367978995 >
-0.0060438601
CT 17 0.7406187880 2.0370601810 -0.5442246508
0.9319680984 0.9601301720 1.0190720409 -0.0326882765 >
-0.0287428942 -0.0336584687 -0.0103623458 -0.0490231656 >
-0.0968647790
CT 18 2.7601564422 -0.8645696027 0.5416851099
0.9993548957 0.9048291203 1.0274474929 -0.0192910034 >
0.0102612547 -0.0371243918 -0.0057997610 0.0619675050 >
-0.0980266784
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 2.307592I A.U.
0.2435419042 0.3187464024 0.1901982036 0.0510372323 >
-0.0000000004 -0.0000000012 0.0512689464 -0.0000000007 >
-0.0000000014
CT 2 2.8982217497 1.1575709142 0.0000000407
0.2795557369 0.3534959306 0.1841618846 -0.0644086157 >
0.0000000002 0.0000000006 -0.0642696145 0.0000000023 >
0.0000000028
CT 3 -0.7304939858 -1.2109807147 0.5474715666
0.3062722915 0.3050800340 0.3517834489 0.0199164248 >
-0.0113258831 0.0082204440 0.0085554632 -0.0458180916 >
0.0059514651
CT 4 0.7406188278 2.0370602504 0.5442246019
0.2976208558 0.3097021901 0.3562802802 -0.0123334491 >
0.0075098996 0.0042540533 -0.0059264078 0.0186258876 >
0.0303855235
CT 5 -1.1172147161 1.1471016861 0.0000000479
0.2879652458 0.3441612495 0.1803780609 0.0622850192 >
-0.0000000008 -0.0000000000 0.0672944795 -0.0000000036 >
0.0000000020
CT 6 0.8943474212 -2.3029292978 0.0000000570
0.3947141318 0.2404614495 0.1818370573 -0.0020723165 >
0.0000000017 -0.0000000006 -0.0030454438 0.0000000043 >
-0.0000000039
CT 7 -3.3254534157 0.0047918097 0.0000000144
0.3833966452 0.1921959984 0.1631500674 -0.0051168334 >
0.0000000021 -0.0000000003 -0.0065930039 0.0000000026 >
-0.0000000003
CT 8 2.7601564094 -0.8645695181 -0.5416851622
0.3199006465 0.2908536607 0.3580553570 -0.0054932919 >
0.0010302745 0.0078960456 -0.0021685216 -0.0179039826 >
0.0338816402
CT 9 -1.1433417339 3.4554002446 0.0000000044
0.3067057076 0.3472926497 0.2555093698 -0.0378732353 >
-0.0000000005 0.0000000007 -0.0388223347 -0.0000000007 >
0.0000000014
CT 10 2.8893415281 3.4827580336 0.0000000045
0.3048004420 0.3469746141 0.2594814573 0.0409963450 >
0.0000000004 0.0000000007 0.0411952957 0.0000000006 >
0.0000000014
CT 11 2.9049746554 -3.4819672583 0.0000000071
0.3010175804 0.3505635600 0.2591080576 -0.0388385847 >
0.0000000007 -0.0000000012 -0.0386675289 0.0000000012 >
-0.0000000023
CT 12 -4.4202060483 0.3391961170 -0.4858701248
0.2399375090 0.2421468620 0.2907761875 -0.0152847662 >
0.0354845564 -0.0542591084 -0.0149930560 0.0388810290 >
-0.0543401979
CT 13 -4.4202060764 0.3391961440 0.4858701058
0.2399375126 0.2421468660 0.2907761765 -0.0152847698 >
-0.0354845584 0.0542591099 -0.0149930598 -0.0388810318 >
0.0543401996
CT 14 4.9330380424 0.0132746427 0.0000000044
0.3725906256 0.2803625427 0.2559818548 0.0026500825 >
0.0000000008 0.0000000000 0.0024746504 0.0000000015 >
-0.0000000000
CT 15 -1.1231361019 -3.4903360009 0.0000000044
0.3031330652 0.3529050374 0.2550918706 0.0350297741 >
-0.0000000004 -0.0000000007 0.0355051040 -0.0000000009 >
-0.0000000014
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
0.3062722976 0.3050800204 0.3517835354 0.0199164672 >
0.0113258797 -0.0082204458 0.0085555025 0.0458180822 >
-0.0059514709
CT 17 0.7406187880 2.0370601810 -0.5442246508
0.2976208308 0.3097022024 0.3562803099 -0.0123334551 >
-0.0075099000 -0.0042540510 -0.0059264127 -0.0186258881 >
-0.0303855168
CT 18 2.7601564422 -0.8645696027 0.5416851099
0.3199006379 0.2908536824 0.3580553270 -0.0054932778 >
-0.0010302724 -0.0078960457 -0.0021685079 0.0179039886 >
-0.0338816413
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W= 5.957643I A.U.
0.0471660671 0.0597328873 0.0411929909 0.0062299911 >
-0.0000000001 -0.0000000002 0.0072675448 -0.0000000001 >
-0.0000000003
CT 2 2.8982217497 1.1575709142 0.0000000407
0.0513644483 0.0623427176 0.0391080358 -0.0093326826 >
0.0000000000 0.0000000001 -0.0093586527 0.0000000004 >
0.0000000005
CT 3 -0.7304939858 -1.2109807147 0.5474715666
0.0528184257 0.0528815026 0.0650252058 0.0040987682 >
-0.0014981320 0.0014773433 0.0021380746 -0.0077601739 >
0.0014387642
CT 4 0.7406188278 2.0370602504 0.5442246019
0.0506241987 0.0543040235 0.0653329881 -0.0021752800 >
0.0011611600 0.0002451611 -0.0012038882 0.0033837390 >
0.0048298503
CT 5 -1.1172147161 1.1471016861 0.0000000479
0.0522659470 0.0612281333 0.0389819008 0.0084817023 >
-0.0000000001 -0.0000000000 0.0096892779 -0.0000000006 >
0.0000000003
CT 6 0.8943474212 -2.3029292978 0.0000000570
0.0680001051 0.0458886707 0.0387825254 -0.0002250188 >
0.0000000003 -0.0000000000 -0.0003649466 0.0000000008 >
-0.0000000006
CT 7 -3.3254534157 0.0047918097 0.0000000144
0.0672875581 0.0414496274 0.0378529751 -0.0008801441 >
0.0000000004 -0.0000000001 -0.0016753136 0.0000000005 >
-0.0000000001
CT 8 2.7601564094 -0.8645695181 -0.5416851622
0.0553787225 0.0500760340 0.0655008832 -0.0014379580 >
0.0004900811 0.0010723875 -0.0009537089 -0.0026544694 >
0.0057908072
CT 9 -1.1433417339 3.4554002446 0.0000000044
0.0533905630 0.0579657905 0.0478783734 -0.0047195751 >
-0.0000000001 0.0000000001 -0.0048249998 -0.0000000001 >
0.0000000002
CT 10 2.8893415281 3.4827580336 0.0000000045
0.0531113494 0.0579360820 0.0484009312 0.0048125524 >
0.0000000001 0.0000000001 0.0048851975 0.0000000001 >
0.0000000003
CT 11 2.9049746554 -3.4819672583 0.0000000071
0.0524413150 0.0585775499 0.0483340933 -0.0044442853 >
0.0000000001 -0.0000000002 -0.0044508816 0.0000000002 >
-0.0000000004
CT 12 -4.4202060483 0.3391961170 -0.4858701248
0.0465438653 0.0493791400 0.0597441360 -0.0026654245 >
0.0057493151 -0.0097365315 -0.0027720851 0.0069050060 >
-0.0099900167
CT 13 -4.4202060764 0.3391961440 0.4858701058
0.0465438659 0.0493791408 0.0597441340 -0.0026654251 >
-0.0057493154 0.0097365318 -0.0027720859 -0.0069050065 >
0.0099900171
CT 14 4.9330380424 0.0132746427 0.0000000044
0.0609606829 0.0502169353 0.0477506231 0.0004312243 >
0.0000000001 0.0000000000 0.0003914889 0.0000000003 >
-0.0000000000
CT 15 -1.1231361019 -3.4903360009 0.0000000044
0.0526731103 0.0587756290 0.0476906121 0.0043045390 >
-0.0000000001 -0.0000000001 0.0043233815 -0.0000000002 >
-0.0000000002
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
0.0528184255 0.0528814992 0.0650252190 0.0040987748 >
0.0014981315 -0.0014773437 0.0021380808 0.0077601722 >
-0.0014387653
CT 17 0.7406187880 2.0370601810 -0.5442246508
0.0506241943 0.0543040249 0.0653329925 -0.0021752810 >
-0.0011611601 -0.0002451607 -0.0012038891 -0.0033837391 >
-0.0048298490
CT 18 2.7601564422 -0.8645696027 0.5416851099
0.0553787215 0.0500760380 0.0655008787 -0.0014379558 >
-0.0004900807 -0.0010723875 -0.0009537068 0.0026544705 >
-0.0057908074
CT 1 -4.6253935878 -0.8210960875 0.0000000053 -- FOR W=32.239080I A.U.
0.0018021461 0.0022404081 0.0016244364 0.0001961178 >
-0.0000000000 -0.0000000000 0.0002386210 -0.0000000000 >
-0.0000000000
CT 2 2.8982217497 1.1575709142 0.0000000407
0.0019050742 0.0022681088 0.0015016187 -0.0003060635 >
0.0000000000 0.0000000000 -0.0003073608 0.0000000000 >
0.0000000000
CT 3 -0.7304939858 -1.2109807147 0.5474715666
0.0019097361 0.0019102130 0.0023840612 0.0001561360 >
-0.0000515002 0.0000515368 0.0000874064 -0.0002768062 >
0.0000529812
CT 4 0.7406188278 2.0370602504 0.5442246019
0.0018175541 0.0019725446 0.0023882072 -0.0000766691 >
0.0000401630 0.0000081774 -0.0000436441 0.0001217163 >
0.0001720591
CT 5 -1.1172147161 1.1471016861 0.0000000479
0.0019334017 0.0022363779 0.0015054968 0.0002702784 >
-0.0000000000 -0.0000000000 0.0003155555 -0.0000000000 >
0.0000000000
CT 6 0.8943474212 -2.3029292978 0.0000000570
0.0024514359 0.0017281006 0.0014911249 -0.0000074614 >
0.0000000000 -0.0000000000 -0.0000117026 0.0000000000 >
-0.0000000000
CT 7 -3.3254534157 0.0047918097 0.0000000144
0.0024884242 0.0016467886 0.0015304994 -0.0000330068 >
0.0000000000 -0.0000000000 -0.0000642869 0.0000000000 >
-0.0000000000
CT 8 2.7601564094 -0.8645695181 -0.5416851622
0.0020017254 0.0018063008 0.0023927413 -0.0000596727 >
0.0000168894 0.0000372325 -0.0000432502 -0.0000940225 >
0.0002070752
CT 9 -1.1433417339 3.4554002446 0.0000000044
0.0019222507 0.0020600725 0.0017550811 -0.0001481521 >
-0.0000000000 0.0000000000 -0.0001517802 -0.0000000000 >
0.0000000000
CT 10 2.8893415281 3.4827580336 0.0000000045
0.0019135970 0.0020588920 0.0017715774 0.0001476930 >
0.0000000000 0.0000000000 0.0001504683 0.0000000000 >
0.0000000000
CT 11 2.9049746554 -3.4819672583 0.0000000071
0.0018895769 0.0020818934 0.0017692136 -0.0001346214 >
0.0000000000 -0.0000000000 -0.0001350003 0.0000000000 >
-0.0000000000
CT 12 -4.4202060483 0.3391961170 -0.4858701248
0.0018200914 0.0019476960 0.0023515182 -0.0000992114 >
0.0002081795 -0.0003621513 -0.0001042500 0.0002535251 >
-0.0003728469
CT 13 -4.4202060764 0.3391961440 0.4858701058
0.0018200915 0.0019476960 0.0023515181 -0.0000992114 >
-0.0002081796 0.0003621513 -0.0001042501 -0.0002535251 >
0.0003728469
CT 14 4.9330380424 0.0132746427 0.0000000044
0.0021521632 0.0018243779 0.0017480179 0.0000150993 >
0.0000000000 0.0000000000 0.0000136622 0.0000000000 >
-0.0000000000
CT 15 -1.1231361019 -3.4903360009 0.0000000044
0.0018952674 0.0020861445 0.0017464157 0.0001340005 >
-0.0000000000 -0.0000000000 0.0001343818 -0.0000000000 >
-0.0000000000
CT 16 -0.7304937519 -1.2109807610 -0.5474716367
0.0019097361 0.0019102129 0.0023840617 0.0001561362 >
0.0000515001 -0.0000515368 0.0000874066 0.0002768061 >
-0.0000529812
CT 17 0.7406187880 2.0370601810 -0.5442246508
0.0018175539 0.0019725447 0.0023882073 -0.0000766692 >
-0.0000401630 -0.0000081774 -0.0000436441 -0.0001217163 >
-0.0001720590
CT 18 2.7601564422 -0.8645696027 0.5416851099
0.0020017253 0.0018063010 0.0023927412 -0.0000596726 >
-0.0000168894 -0.0000372325 -0.0000432502 0.0000940225 >
-0.0002070752
STOP
PROJECTION BASIS SET
A01C1 -1.7328724683 -0.0072755927 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
A02C2 -0.4093912910 -2.2845354024 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
A03C3 2.2234716498 -2.2714619449 0.0000000000 4.0
S 6
33 4563.2400000000 0.77820176
34 682.0240000000 1.44869481
35 154.9730000000 2.38308933
36 44.4553000000 3.20008901
37 13.0290000000 3.01300444
38 1.8277300000 0.24759863
L 3
39 20.9642000000 0.80062852 2.57359222
40 4.8033100000 2.12741989 2.40824822
41 1.4593300000 -0.00286791 1.86528133
L 1
42 0.4834560000 0.41321665 0.57462733
L 1
43 0.1455850000 0.16797613 0.12818461
L 1
44 0.0438000000 0.06823633 0.02856161
D 1
45 2.5040000000 8.20388425
D 1
46 0.6260000000 0.72512777
D 1
47 0.1565000000 0.06409285
F 1
48 0.8000000000 0.89105994
A04C4 3.5418549141 0.0048427163 0.0000000000 4.0
S 6
49 4563.2400000000 0.77820176
50 682.0240000000 1.44869481
51 154.9730000000 2.38308933
52 44.4553000000 3.20008901
53 13.0290000000 3.01300444
54 1.8277300000 0.24759863
L 3
55 20.9642000000 0.80062852 2.57359222
56 4.8033100000 2.12741989 2.40824822
57 1.4593300000 -0.00286791 1.86528133
L 1
58 0.4834560000 0.41321665 0.57462733
L 1
59 0.1455850000 0.16797613 0.12818461
L 1
60 0.0438000000 0.06823633 0.02856161
D 1
61 2.5040000000 8.20388425
D 1
62 0.6260000000 0.72512777
D 1
63 0.1565000000 0.06409285
F 1
64 0.8000000000 0.89105994
A05C5 2.2037856873 2.2746155877 0.0000000000 4.0
S 6
65 4563.2400000000 0.77820176
66 682.0240000000 1.44869481
67 154.9730000000 2.38308933
68 44.4553000000 3.20008901
69 13.0290000000 3.01300444
70 1.8277300000 0.24759863
L 3
71 20.9642000000 0.80062852 2.57359222
72 4.8033100000 2.12741989 2.40824822
73 1.4593300000 -0.00286791 1.86528133
L 1
74 0.4834560000 0.41321665 0.57462733
L 1
75 0.1455850000 0.16797613 0.12818461
L 1
76 0.0438000000 0.06823633 0.02856161
D 1
77 2.5040000000 8.20388425
D 1
78 0.6260000000 0.72512777
D 1
79 0.1565000000 0.06409285
F 1
80 0.8000000000 0.89105994
A06C6 -0.4242699215 2.2783371508 0.0000000000 4.0
S 6
81 4563.2400000000 0.77820176
82 682.0240000000 1.44869481
83 154.9730000000 2.38308933
84 44.4553000000 3.20008901
85 13.0290000000 3.01300444
86 1.8277300000 0.24759863
L 3
87 20.9642000000 0.80062852 2.57359222
88 4.8033100000 2.12741989 2.40824822
89 1.4593300000 -0.00286791 1.86528133
L 1
90 0.4834560000 0.41321665 0.57462733
L 1
91 0.1455850000 0.16797613 0.12818461
L 1
92 0.0438000000 0.06823633 0.02856161
D 1
93 2.5040000000 8.20388425
D 1
94 0.6260000000 0.72512777
D 1
95 0.1565000000 0.06409285
F 1
96 0.8000000000 0.89105994
A07O7 -4.3148448513 0.1058237857 0.0000000000 6.0
S 6
97 8588.5000000000 1.20501289
98 1297.2300000000 2.21620477
99 299.2960000000 3.62745250
100 87.3771000000 4.88845231
101 25.6789000000 4.83572052
102 3.7400400000 0.53822949
L 3
103 42.1175000000 1.34195780 5.58401753
104 9.6283700000 3.58711431 5.73336569
105 2.8533200000 -0.00512347 4.33295474
L 1
106 0.9056610000 0.66165918 1.25935210
L 1
107 0.2556110000 0.25620922 0.25906844
L 1
108 0.0845000000 0.11169986 0.06493980
D 1
109 5.1680000000 29.15572464
D 1
110 1.2920000000 2.57702633
D 1
111 0.3230000000 0.22777910
F 1
112 1.4000000000 3.13864741
A08H8 -4.9548114442 -1.5972694958 0.0000000000 1.0
S 3
113 33.8650000000 0.25506932
114 5.0947900000 0.46010866
115 1.1587900000 0.67832145
S 1
116 0.3258400000 0.30737135
S 1
117 0.1027410000 0.12933556
S 1
118 0.0360000000 0.05890294
P 1
119 1.5000000000 2.36621477
P 1
120 0.3750000000 0.41829163
A09H9 -1.4314381778 -4.0586857036 0.0000000000 1.0
S 3
121 33.8650000000 0.25506932
122 5.0947900000 0.46010866
123 1.1587900000 0.67832145
S 1
124 0.3258400000 0.30737135
S 1
125 0.1027410000 0.12933556
S 1
126 0.0360000000 0.05890294
P 1
127 1.5000000000 2.36621477
P 1
128 0.3750000000 0.41829163
A10H10 3.2351659986 -4.0469651061 0.0000000000 1.0
S 3
129 33.8650000000 0.25506932
130 5.0947900000 0.46010866
131 1.1587900000 0.67832145
S 1
132 0.3258400000 0.30737135
S 1
133 0.1027410000 0.12933556
S 1
134 0.0360000000 0.05890294
P 1
135 1.5000000000 2.36621477
P 1
136 0.3750000000 0.41829163
A11H11 5.5837610760 0.0113864714 0.0000000000 1.0
S 3
137 33.8650000000 0.25506932
138 5.0947900000 0.46010866
139 1.1587900000 0.67832145
S 1
140 0.3258400000 0.30737135
S 1
141 0.1027410000 0.12933556
S 1
142 0.0360000000 0.05890294
P 1
143 1.5000000000 2.36621477
P 1
144 0.3750000000 0.41829163
A12H12 3.2067764440 4.0549072140 0.0000000000 1.0
S 3
145 33.8650000000 0.25506932
146 5.0947900000 0.46010866
147 1.1587900000 0.67832145
S 1
148 0.3258400000 0.30737135
S 1
149 0.1027410000 0.12933556
S 1
150 0.0360000000 0.05890294
P 1
151 1.5000000000 2.36621477
P 1
152 0.3750000000 0.41829163
A13H13 -1.4873320348 4.0223462602 0.0000000000 1.0
S 3
153 33.8650000000 0.25506932
154 5.0947900000 0.46010866
155 1.1587900000 0.67832145
S 1
156 0.3258400000 0.30737135
S 1
157 0.1027410000 0.12933556
S 1
158 0.0360000000 0.05890294
P 1
159 1.5000000000 2.36621477
P 1
160 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 18 375
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1 2-2.92848314E-02 2.94682829E-02-1.17905406E-03 3.18128360E-10-8.87718322E-02
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1 11-1.27956103E-02 9.03186752E-03-3.09852744E-03-3.02108051E-10-1.53145517E-01
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18 45-1.73844608E-03 4.10973812E-03 2.48535855E-04 8.92254154E-06-1.54186936E-03
18 46 1.69140670E-03 2.92534739E-03-3.78800762E-03 9.90882004E-04-2.90310794E-02
18 47-6.90510675E-03-2.42333942E-03 1.43196586E-03-4.32640638E-02 6.55391212E-02
18 48 1.02670518E-01 3.75951456E-02-4.85389521E-02 1.12388842E-02 2.10355732E-02
18 49 1.40945478E-02-1.81396915E-02-7.36326586E-05 4.71903520E-05 2.14095624E-05
18 50 2.24160489E-06 9.07243279E-04 4.45311622E-04 2.51681325E-03-2.15524834E-05
18 51-3.59538836E-04-2.57286307E-04 7.23665309E-03 3.73466602E-03 2.23719494E-02
18 52-1.10482503E-02-5.24681780E-04-6.73400174E-03 9.02058154E-03 6.79537711E-03
18 53 1.12901788E-03 3.44733512E-04-1.45692198E-03 6.54723288E-05-1.63867919E-05
18 54-3.00553257E-04-2.07184161E-03-1.59751935E-04 1.61844885E-04-8.01440889E-04
18 55 7.79461755E-05 1.86289822E-05 4.68352597E-04 4.52754541E-04 9.54493437E-03
18 56-6.70496212E-04 8.76320389E-04 6.75143323E-04 1.48239555E-02-1.99827466E-03
18 57-2.32750718E-03 4.20157823E-03 1.78763996E-02 2.36123030E-03 3.51012557E-03
18 58 1.07097880E-03 1.89957886E-02-6.13295366E-05-7.90820527E-05-7.09377483E-05
18 59 8.02825184E-06-1.64319718E-04-2.96261697E-05-3.29611828E-04-1.57566565E-04
18 60-3.20344621E-04 1.21921283E-04-1.79182031E-03-5.19428102E-04-2.07977548E-03
18 61-2.38772012E-03-3.44674971E-04-1.36353919E-04-2.53027552E-03 9.58745528E-05
18 62-2.04470238E-05 2.12587029E-05 2.14105392E-04 2.82113058E-05-3.54558930E-04
18 63 6.09919437E-05 2.47947391E-04 2.55131987E-05 6.31082558E-06 1.31079140E-04
18 64 1.95139399E-04 3.22942449E-03 4.44861685E-03 4.22517171E-03-2.31277521E-07
18 65-7.73761554E-05 4.85548724E-04 5.95246522E-04 6.89982935E-04 1.78088403E-03
18 66 5.46199305E-03 1.13140630E-02 3.39179103E-03-1.22195929E-02-3.56477629E-04
18 67 2.70864437E-04 4.35615252E-04-1.28761509E-03 6.72520509E-04 1.33747409E-03
18 68-7.91462032E-03-2.78554254E-02-7.60196694E-03 2.61761135E-03 1.62843065E-03
18 69 7.21843862E-04 2.66809417E-03 4.27030680E-03 2.34648804E-03 8.47479978E-03
18 70-8.05109673E-03-2.74273469E-02-9.10568113E-03 2.47678622E-03 2.08628111E-04
18 71-1.72799144E-03 3.19290581E-03-5.79664005E-04-4.75975595E-03 1.05296593E-02
18 72 5.68791349E-03 1.15327290E-02 4.96989272E-03-7.58087312E-03-4.10649262E-04
18 73 1.43720991E-04 1.25581858E-03-8.23429118E-04 7.92666893E-04 3.59566711E-03
18 74 1.47288386E-04-1.01243854E-03-2.68061261E-03-3.28586620E-03-9.65748096E-05
18 75 5.29899278E-07-9.34592165E-04-3.44406960E-04 7.91236716E-04-3.78286829E-03
FOCK MATRIX ELEMENTS
-0.9405674590 -0.0004532626 -0.7856734907 0.0239190456 >
0.0021128323 -0.6273057198 -0.0064953672 -0.0813596823 >
0.0430533414 -0.6161369466 -0.0439139858 0.0156281109 >
-0.0829043587 0.0827371935 -0.8057921468 0.0080405405 >
-0.0166827102 0.0809364881 -0.0040899793 0.0146923025 >
-0.7927174038 -0.1888236622 0.0013130933 0.0695496571 >
0.0127455944 0.0920742238 0.0290322080 -0.9703822931 >
0.0000860183 0.0832229030 0.0131498597 -0.0104661420 >
-0.0017978932 0.0816421844 -0.0032336798 -0.6113049256 >
-0.0099448094 -0.0351961345 0.0174825060 0.0759936338 >
-0.1045030241 -0.0033740977 0.0212370046 0.0038980539 >
-0.6861006883 -0.0031652022 0.1030406224 0.0041091493 >
0.0775934985 0.0363494925 -0.0030694763 0.0065919502 >
0.0176184208 -0.0280422716 -0.6904513864 -0.0006653748 >
0.0365749535 -0.0168852274 0.0048095341 -0.0020774221 >
-0.1040619732 -0.0063875116 0.0767904235 0.0015275532 >
0.0086202388 -0.6932129947 -0.1774613731 -0.0002215001 >
-0.0481887521 0.0188465783 0.0253794146 -0.0085816106 >
-0.1839145250 -0.0107315716 0.0068167656 0.0003845217 >
0.0021035892 -0.7086901507 0.1774613725 0.0002214990 >
-0.0168683194 0.0153645372 -0.0253794184 0.0085816161 >
0.1839145205 -0.0115508243 -0.0068167663 -0.0003845215 >
-0.0021035890 0.1550036835 -0.7086901527 0.0001401909 >
-0.1012581618 -0.0035138237 0.0187699680 -0.0015246012 >
0.0354190077 -0.0005501876 0.0775579344 0.0083673025 >
0.0306081803 -0.0272389491 0.0001122116 -0.0001122119 >
-0.6839759467 0.0113606757 -0.0017222503 -0.0797926347 >
-0.0046597862 0.0334618194 0.0993552502 0.0188634303 >
0.0188420640 -0.0096010888 -0.0014358894 0.0311602591 >
-0.0066569784 0.0066569793 0.0084053187 -0.6969682531 >
0.0239190363 0.0021128240 -0.2289191814 -0.0107100266 >
-0.0829043589 0.0809365015 0.0695496423 -0.0457505163 >
0.0174824943 0.0041091536 -0.0168852114 0.0168683390 >
0.0481887554 -0.0035138267 -0.0797926233 -0.6273056272 >
0.0064953654 0.0813596867 0.0107100136 0.2190271464 >
-0.0827372073 0.0040899701 -0.0127455842 -0.0445717425 >
-0.0759936325 -0.0775934949 -0.0048095388 0.0153645417 >
0.0188465774 -0.0187699619 0.0046597877 -0.0430533588 >
-0.6161369197 -0.0000860182 -0.0832228900 0.0457505053 >
-0.0445717338 0.0017979055 -0.0816421823 0.0032336751 >
0.2212132505 -0.0038980507 -0.0176184319 -0.0767904242 >
-0.0115508233 -0.0107315690 -0.0775579354 -0.0188420692 >
-0.0131498529 -0.0104661474 -0.6113049535
LMO CENTROIDS
CT1 -4.6253935878 -0.8210960875 0.0000000053
CT2 2.8982217497 1.1575709142 0.0000000407
CT3 -0.7304939858 -1.2109807147 0.5474715666
CT4 0.7406188278 2.0370602504 0.5442246019
CT5 -1.1172147161 1.1471016861 0.0000000479
CT6 0.8943474212 -2.3029292978 0.0000000570
CT7 -3.3254534157 0.0047918097 0.0000000144
CT8 2.7601564094 -0.8645695181 -0.5416851622
CT9 -1.1433417339 3.4554002446 0.0000000044
CT10 2.8893415281 3.4827580336 0.0000000045
CT11 2.9049746554 -3.4819672583 0.0000000071
CT12 -4.4202060483 0.3391961170 -0.4858701248
CT13 -4.4202060764 0.3391961440 0.4858701058
CT14 4.9330380424 0.0132746427 0.0000000044
CT15 -1.1231361019 -3.4903360009 0.0000000044
CT16 -0.7304937519 -1.2109807610 -0.5474716367
CT17 0.7406187880 2.0370601810 -0.5442246508
CT18 2.7601564422 -0.8645696027 0.5416851099
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C1 1.000000000 1.880598193
A02C2 1.000000000 1.630406013
A03C3 1.000000000 1.773986699
A04C4 1.000000000 1.637553973
A05C5 1.000000000 1.778240606
A06C6 1.000000000 1.654194447
A07O7 1.000000000 2.061528423
A08H8 1.000000000 2.551708468
A09H9 1.000000000 1.867557903
A10H10 1.000000000 1.807694075
A11H11 1.000000000 1.906754887
A12H12 1.000000000 1.801815490
A13H13 1.000000000 1.929717936
BO21 1.000000000 3.889883597
BO32 1.000000000 10.000000000
BO43 1.000000000 10.000000000
BO54 1.000000000 10.000000000
BO61 1.000000000 6.000091673
BO65 1.000000000 10.000000000
BO71 1.000000000 10.000000000
BO87 1.000000000 10.000000000
BO92 1.000000000 10.000000000
BO103 1.000000000 10.000000000
BO114 1.000000000 4.717691199
BO125 1.000000000 10.000000000
BO136 1.000000000 10.000000000
STOP
$END
|