/usr/share/psi/efpfrag/c2h5oh.efp is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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FRAGNAMEEFP GENERATED AT Wed Jul 18 11:34:09 2012
$C2H5OH
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
COORDINATES (BOHR)
A01C -2.4009413109 0.4728272227 0.0254779171 12.0000000 6.0
A02C 0.0278636986 -1.0531273756 -0.0573899364 12.0000000 6.0
A03O 2.1941996291 0.4604025652 0.1105250371 15.9949100 8.0
A04H -4.0309702309 -0.7682040338 -0.0430273772 1.0078250 1.0
A05H -2.5213070715 1.7539513097 -1.5732231065 1.0078250 1.0
A06H -2.4968256563 1.5823802285 1.7429536791 1.0078250 1.0
A07H 0.1138334227 -2.3297186721 1.5368944392 1.0078250 1.0
A08H 0.0873862874 -2.2004077710 -1.7612209408 1.0078250 1.0
A09H 2.2801812751 1.5646127258 -1.2765178293 1.0078250 1.0
BO21 -1.1865388062 -0.2901500764 -0.0159560097 0.0000000 0.0
BO32 1.1110316638 -0.2963624052 0.0265675504 0.0000000 0.0
BO41 -3.2159557709 -0.1476884055 -0.0087747301 0.0000000 0.0
BO51 -2.4611241912 1.1133892662 -0.7738725947 0.0000000 0.0
BO61 -2.4488834836 1.0276037256 0.8842157981 0.0000000 0.0
BO72 0.0708485606 -1.6914230239 0.7397522514 0.0000000 0.0
BO82 0.0576249930 -1.6267675733 -0.9093054386 0.0000000 0.0
BO93 2.2371904521 1.0125076455 -0.5829963961 0.0000000 0.0
STOP
MONOPOLES
A01C -5.4043277527 6.00000
A02C -5.0134335823 6.00000
A03O -8.2953277327 8.00000
A04H -0.6127819512 1.00000
A05H -0.6250456103 1.00000
A06H -0.5984896887 1.00000
A07H -0.6382929907 1.00000
A08H -0.6680310187 1.00000
A09H -0.6750444832 1.00000
BO21 -0.0318418645 0.00000
BO32 -0.2985892803 0.00000
BO41 -0.5963319673 0.00000
BO51 -0.5647211373 0.00000
BO61 -0.6212907712 0.00000
BO72 -0.5826627812 0.00000
BO82 -0.5387712562 0.00000
BO93 -0.2350161315 0.00000
STOP
DIPOLES
A01C -0.2583551713 0.0333260673 -0.0168249381
A02C 0.6087243801 -0.0625919547 0.0747745690
A03O -0.2188530412 0.2466019964 -0.3612311451
A04H -0.0391986009 -0.0261270115 -0.0017132648
A05H -0.0048134626 0.0299524474 -0.0368934986
A06H 0.0046144190 0.0248490937 0.0394396459
A07H 0.0029294526 -0.0313935334 0.0394728272
A08H 0.0024552094 -0.0302773484 -0.0415325913
A09H 0.0283003325 0.0762035329 -0.0754232674
BO21 -0.0763875805 0.2271693939 -0.0249611360
BO32 -0.1218842710 -0.0528032566 -0.1093524512
BO41 0.3110524147 0.2498202825 0.0313833365
BO51 0.0167258684 -0.2415776560 0.3442883198
BO61 0.0181733088 -0.2123008601 -0.3355912028
BO72 -0.0160811456 0.2407420546 -0.3076836770
BO82 -0.0477749329 0.2027912575 0.3425445782
BO93 0.1028916150 -0.2275279237 0.3045853617
STOP
QUADRUPOLES
A01C -3.9950621334 -3.8211713052 -3.8317811690 0.0144874446 >
0.0224877764 -0.0085068172
A02C -3.1305414075 -3.4298477270 -3.3179569377 0.5939207264 >
0.0176565836 0.0312937521
A03O -4.5460778227 -4.3988496303 -4.3401697046 0.3148409193 >
0.0238337713 -0.5479734832
A04H -0.3820258491 -0.3824052715 -0.3815331050 -0.0006229208 >
-0.0003561835 0.0000193270
A05H -0.4047401890 -0.4050810525 -0.4055202474 -0.0005452692 >
0.0006386695 0.0010977444
A06H -0.3532215200 -0.3581776650 -0.3595485649 -0.0017642159 >
-0.0022687202 -0.0009997304
A07H -0.4103058095 -0.4119228247 -0.4146552381 0.0007059008 >
-0.0005284540 0.0023839046
A08H -0.4559909261 -0.4580110240 -0.4592758673 0.0000774215 >
-0.0001495580 -0.0024762608
A09H -0.4172825443 -0.4148920977 -0.4016484693 -0.0023729562 >
0.0066050372 -0.0063664072
BO21 0.3516320339 0.4278494755 0.5784043006 0.0407518514 >
-0.0436075639 -0.0052185540
BO32 0.1784324443 0.4627781876 0.3874620515 -0.2253803229 >
-0.1398550874 0.0289675818
BO41 -0.5159120965 -0.4848322928 -0.4423067344 -0.0576965491 >
-0.0047291784 0.0035805391
BO51 -0.3386644171 -0.3762698017 -0.3937760964 -0.0024876240 >
-0.0019973243 0.0661785237
BO61 -0.4756033756 -0.5080774549 -0.5500522668 -0.0065047013 >
0.0078329471 -0.0522734333
BO72 -0.3854697519 -0.4596149944 -0.4721562437 0.0079042149 >
0.0154566552 0.0603041505
BO82 -0.2454099515 -0.3153851770 -0.3476010292 -0.0300792763 >
-0.0329400058 -0.0755406099
BO93 0.0277096850 0.0926152903 0.1563813093 0.0003504945 >
0.0281895657 -0.1088395277
STOP
OCTUPOLES
A01C -1.3911733337 -0.1970033577 -0.1012206574 0.2680465760 >
0.0045993692 -0.3640511291 0.0150138660 -0.4118428971 >
-0.4108954660 0.0099774076
A02C 2.1219636049 -0.7681358943 0.5109598123 -0.6317598248 >
0.1415771134 0.8121861419 0.1237161589 0.6248290298 >
0.1247260855 -0.0084497756
A03O -0.3336630457 0.8363469067 -0.5209392979 0.2552790823 >
-0.1349436405 -0.1152310111 -0.1719101202 -0.1367663649 >
0.3498065028 0.0327182728
A04H -0.0476889168 -0.0280160081 -0.0025957618 -0.0090182870 >
-0.0011211639 -0.0161397562 -0.0008474627 -0.0159149398 >
-0.0094619431 0.0000560544
A05H -0.0070009380 0.0386200579 -0.0481560696 0.0123323307 >
-0.0150977001 -0.0002140629 -0.0161359687 0.0000933150 >
0.0127723712 -0.0004693792
A06H 0.0223785044 0.0288622313 0.0497817003 0.0083783112 >
0.0140557756 0.0067039097 0.0166897598 0.0074918875 >
0.0095815818 0.0006910496
A07H 0.0023517706 -0.0442053417 0.0551252947 -0.0146603169 >
0.0178736959 0.0011062661 0.0186441065 0.0006502122 >
-0.0157984868 -0.0001867418
A08H 0.0067338066 -0.0428561023 -0.0576377651 -0.0141787555 >
-0.0189690602 0.0024354110 -0.0195166841 0.0022525529 >
-0.0146194023 0.0001222056
A09H 0.0784135110 0.1272566393 -0.0944029809 0.0424665391 >
-0.0341737974 0.0239989258 -0.0305293108 0.0252720383 >
0.0359121492 -0.0009779037
BO21 -0.5371961671 1.2773271175 -0.1363448491 0.4030554030 >
-0.0483510956 -0.1568433879 -0.0096280723 -0.1642913692 >
0.4410719265 -0.0262295367
BO32 -0.3601542371 -0.0338419332 -0.5283982421 -0.0956481478 >
-0.1809778767 -0.2656733205 -0.2007229859 -0.0189503885 >
-0.0977765927 -0.0377195517
BO41 0.9105840780 0.7629477200 0.1637391277 0.2743741557 >
0.0535710348 0.3140438590 0.0571391339 0.2943862683 >
0.2497900953 0.0011832642
BO51 0.0836281978 -0.7159954424 1.1814232271 -0.2386613548 >
0.3794960891 0.0304836476 0.4025686787 0.0362908536 >
-0.2581119564 0.0012203161
BO61 0.0701236116 -0.6386994575 -1.1205306096 -0.2087005197 >
-0.3572318624 0.0276852458 -0.3742048929 0.0316312427 >
-0.2407125562 -0.0011344641
BO72 -0.0285924908 0.6480526012 -0.9239137922 0.2158023375 >
-0.2828049544 -0.0069029748 -0.3131765138 -0.0145504329 >
0.2403389748 0.0051828038
BO82 -0.2104387836 0.6102724612 1.0840310585 0.2029936093 >
0.3186550753 -0.0887500935 0.3626420858 -0.0779836338 >
0.2242592321 -0.0165646753
BO93 0.3814455968 -0.6590433123 0.8084438586 -0.2112561934 >
0.2438481170 0.1413462552 0.2877523193 0.1288700082 >
-0.2588949342 -0.0063382642
STOP
POLARIZABLE POINTS
CT1 2.1962395470 1.0453084180 -0.6658639783
1.1797368317 1.9139477719 2.0446665250 0.6399483551 >
-0.4797671464 -1.2914792516 0.3433646937 -0.1253811678 >
-1.1025141197
CT2 -2.4671433984 1.3472617923 -1.0749045498
2.9131607199 3.9980042060 4.5162021783 -0.5817234161 >
0.3882838037 -1.8857619906 -0.3898219620 0.1901898427 >
-1.7846805218
CT3 1.3571138088 -0.0823624901 -0.0097567833
3.6652916974 1.9736701870 0.8052196727 1.8188083203 >
0.2389394649 0.0999318920 1.6044831848 0.0714349265 >
0.0080159322
CT4 2.1168485676 0.7910677910 0.5739346013
1.7404086673 2.0617164951 2.2943706253 0.5884367849 >
0.1489694049 0.8470043245 0.4640916788 0.1165021155 >
0.8275127142
CT5 0.0725225786 -1.9280402342 1.0368842147
2.6928740334 3.9361138877 4.1185087683 -0.3556417195 >
0.3180219798 -1.7976849224 -0.2902595312 0.1883758838 >
-1.6888054809
CT6 -1.2065596555 -0.2737507357 -0.0233192642
5.3791901118 3.4395665077 1.8432453865 -2.2055523706 >
-0.1280215589 0.1283987155 -1.9389173142 -0.1768696477 >
0.1195478646
CT7 -2.4635504970 1.2238891147 1.1933841550
2.8101121611 3.5736925808 4.8366780376 -0.5427315466 >
-0.4540055223 1.7379458626 -0.3836793023 -0.2731626280 >
1.6830538096
CT8 -3.5038259800 -0.3827905201 -0.0242486057
5.4238558065 3.6801135508 2.3416105614 1.7453199397 >
0.0646881849 0.0570378521 1.5226722594 0.0204064375 >
0.0456884488
CT9 0.0566911353 -1.8392958609 -1.2486214273
2.7619170373 3.7660941477 4.4182451078 -0.3188170589 >
-0.3350931162 1.8350399269 -0.2447523670 -0.2852666370 >
1.5974265281
CT10 2.6436969670 0.1069297707 0.0623552834
3.3935875845 1.7533723818 1.0883415205 -0.4972722429 >
-0.0394021488 -0.1036062102 -0.3977693160 -0.0039723941 >
-0.0813367585
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 0.002792I A.U.
1.1797692982 1.9140284803 2.0454776740 0.6396580883 >
-0.4799543361 -1.2914778406 0.3431393458 -0.1256227945 >
-1.1020060025
CT 2 -2.4671433984 1.3472617923 -1.0749045498
2.9131287976 3.9980603114 4.5159167839 -0.5817039519 >
0.3881677654 -1.8855153048 -0.3897563628 0.1903969699 >
-1.7841743871
CT 3 1.3571138088 -0.0823624901 -0.0097567833
3.6654238110 1.9736305419 0.8054815132 1.8186823268 >
0.2389249362 0.1001031826 1.6046814436 0.0714223343 >
0.0086998282
CT 4 2.1168485676 0.7910677910 0.5739346013
1.7405712725 2.0618467735 2.2960021968 0.5884802375 >
0.1484666785 0.8472853324 0.4641970214 0.1162509736 >
0.8276136019
CT 5 0.0725225786 -1.9280402342 1.0368842147
2.6927839118 3.9359625687 4.1183889816 -0.3553789150 >
0.3176891261 -1.7979727286 -0.2901214745 0.1884919594 >
-1.6885235460
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
5.3783281079 3.4387178789 1.8428022172 -2.2049054222 >
-0.1281145198 0.1282886735 -1.9380998118 -0.1769078226 >
0.1195656008
CT 7 -2.4635504970 1.2238891147 1.1933841550
2.8100163190 3.5737727724 4.8362686261 -0.5427465051 >
-0.4541410979 1.7377423630 -0.3835898428 -0.2730308982 >
1.6828800526
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
5.4240498724 3.6803082271 2.3417472168 1.7452000294 >
0.0645523916 0.0569999550 1.5225527823 0.0203140908 >
0.0457590618
CT 9 0.0566911353 -1.8392958609 -1.2486214273
2.7616966733 3.7660719811 4.4175171646 -0.3185777257 >
-0.3346990818 1.8348421281 -0.2442912700 -0.2849396832 >
1.5974167545
CT 10 2.6436969670 0.1069297707 0.0623552834
3.3939690311 1.7537328999 1.0882128807 -0.4974874225 >
-0.0394474229 -0.1039183658 -0.3977954010 -0.0046576280 >
-0.0807444028
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 0.015107I A.U.
1.1794944413 1.9131560875 2.0445537717 0.6392586360 >
-0.4795852184 -1.2905790409 0.3428990900 -0.1254609632 >
-1.1011903772
CT 2 -2.4671433984 1.3472617923 -1.0749045498
2.9115741014 3.9952859076 4.5126257576 -0.5811827293 >
0.3878436692 -1.8834458640 -0.3893819772 0.1901787001 >
-1.7822256331
CT 3 1.3571138088 -0.0823624901 -0.0097567833
3.6630780908 1.9726941588 0.8053215435 1.8173551984 >
0.2387608097 0.0999569378 1.6036515803 0.0712906593 >
0.0085473971
CT 4 2.1168485676 0.7910677910 0.5739346013
1.7397028966 2.0605654298 2.2947021975 0.5879395119 >
0.1484630195 0.8463253595 0.4636072992 0.1159227440 >
0.8267360515
CT 5 0.0725225786 -1.9280402342 1.0368842147
2.6914964477 3.9332543366 4.1155816933 -0.3548355125 >
0.3172820387 -1.7962110058 -0.2896807602 0.1882644590 >
-1.6866501171
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
5.3743158088 3.4360431706 1.8416119951 -2.2029304810 >
-0.1280075282 0.1281110656 -1.9362296739 -0.1767100051 >
0.1194212540
CT 7 -2.4635504970 1.2238891147 1.1933841550
2.8086043391 3.5714913374 4.8327033646 -0.5422210647 >
-0.4536985121 1.7359554470 -0.3831369585 -0.2726622510 >
1.6810930283
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
5.4198436005 3.6778945617 2.3407359335 1.7433209205 >
0.0645094385 0.0569554832 1.5209254729 0.0203228174 >
0.0457426685
CT 9 0.0566911353 -1.8392958609 -1.2486214273
2.7602909417 3.7632664440 4.4142190332 -0.3181085430 >
-0.3344089465 1.8327472873 -0.2439626825 -0.2846192385 >
1.5954712879
CT 10 2.6436969670 0.1069297707 0.0623552834
3.3913343653 1.7528640338 1.0879877224 -0.4970312145 >
-0.0395043874 -0.1037534137 -0.3974311973 -0.0045996853 >
-0.0807742999
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 0.039002I A.U.
1.1778842829 1.9080641833 2.0391629534 0.6369203421 >
-0.4774265776 -1.2853355094 0.3414976413 -0.1245208209 >
-1.0964375663
CT 2 -2.4671433984 1.3472617923 -1.0749045498
2.9024975782 3.9791130372 4.4934458393 -0.5781398620 >
0.3859490714 -1.8714044202 -0.3872009207 0.1889103816 >
-1.7708861243
CT 3 1.3571138088 -0.0823624901 -0.0097567833
3.6493943591 1.9672267272 0.8043850004 1.8096137324 >
0.2378010366 0.0991072446 1.5976409877 0.0705290457 >
0.0076671598
CT 4 2.1168485676 0.7910677910 0.5739346013
1.7346360269 2.0531048492 2.2871328524 0.5847846836 >
0.1484220708 0.8407549139 0.4601805059 0.1140219681 >
0.8216375372
CT 5 0.0725225786 -1.9280402342 1.0368842147
2.6839726971 3.9174664093 4.0992155072 -0.3516760388 >
0.3149141285 -1.7859473188 -0.2871158713 0.1869406777 >
-1.6757545061
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
5.3509315686 3.4204707384 1.8346856112 -2.1914152244 >
-0.1273821595 0.1270803027 -1.9253446979 -0.1755600398 >
0.1185836091
CT 7 -2.4635504970 1.2238891147 1.1933841550
2.8003570519 3.5581856646 4.8119235960 -0.5391568087 >
-0.4511185262 1.7255500929 -0.3805042367 -0.2705219223 >
1.6706917824
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
5.3953334700 3.6638217020 2.3348252567 1.7323863607 >
0.0642578454 0.0566964541 1.5114534389 0.0203723516 >
0.0456455406
CT 9 0.0566911353 -1.8392958609 -1.2486214273
2.7520802529 3.7469317468 4.3950089069 -0.3153793074 >
-0.3327073855 1.8205640790 -0.2420465110 -0.2827516188 >
1.5841690013
CT 10 2.6436969670 0.1069297707 0.0623552834
3.3760027649 1.7478064685 1.0866648920 -0.4943912124 >
-0.0398269609 -0.1028005069 -0.3953194655 -0.0042658085 >
-0.0809430102
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 0.077996I A.U.
1.1722311270 1.8904337587 2.0205196223 0.6287376352 >
-0.4698994950 -1.2672142378 0.3366569445 -0.1213232172 >
-1.0800830092
CT 2 -2.4671433984 1.3472617923 -1.0749045498
2.8710437826 3.9233861303 4.4274161353 -0.5675983818 >
0.3793531702 -1.8301992722 -0.3797035459 0.1845924837 >
-1.7320793060
CT 3 1.3571138088 -0.0823624901 -0.0097567833
3.6021174283 1.9482702241 0.8011045319 1.7828721013 >
0.2344550978 0.0962155717 1.5768365616 0.0679816136 >
0.0047417649
CT 4 2.1168485676 0.7910677910 0.5739346013
1.7171118150 2.0275076992 2.2611602223 0.5738802358 >
0.1480369392 0.8218860541 0.4485131231 0.1076345355 >
0.8042879862
CT 5 0.0725225786 -1.9280402342 1.0368842147
2.6578048933 3.8630561145 4.0428009597 -0.3408965615 >
0.3068221307 -1.7506615730 -0.2783333625 0.1824105454 >
-1.6385380945
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
5.2704182774 3.3670614134 1.8109696317 -2.1517074740 >
-0.1252067469 0.1235872837 -1.8880541674 -0.1716380225 >
0.1157453493
CT 7 -2.4635504970 1.2238891147 1.1933841550
2.7717257978 3.5122539329 4.7403656124 -0.5285827581 >
-0.4422282430 1.6898430957 -0.3715266378 -0.2632583046 >
1.6350595720
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
5.3110023839 3.6152941110 2.3142552300 1.6949600235 >
0.0633758314 0.0558063717 1.4790009612 0.0205260823 >
0.0452910293
CT 9 0.0566911353 -1.8392958609 -1.2486214273
2.7235792623 3.6908970747 4.3290169977 -0.3060509880 >
-0.3267188296 1.7789503908 -0.2354371114 -0.2763220022 >
1.5457198810
CT 10 2.6436969670 0.1069297707 0.0623552834
3.3235129833 1.7304684331 1.0819724484 -0.4855378665 >
-0.0408185066 -0.0996268425 -0.3881866245 -0.0031648077 >
-0.0814532724
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 0.138651I A.U.
1.1561962384 1.8423581989 1.9698373572 0.6058203030 >
-0.4490227547 -1.2180943376 0.3235584201 -0.1130427947 >
-1.0362749236
CT 2 -2.4671433984 1.3472617923 -1.0749045498
2.7851204093 3.7735725818 4.2503541817 -0.5388713643 >
0.3611475144 -1.7215982057 -0.3596907164 0.1733726730 >
-1.6297840731
CT 3 1.3571138088 -0.0823624901 -0.0097567833
3.4740765100 1.8964018455 0.7918607900 1.7104985028 >
0.2251815484 0.0887076260 1.5201991263 0.0617045388 >
-0.0023227427
CT 4 2.1168485676 0.7910677910 0.5739346013
1.6694559999 1.9594350114 2.1920541471 0.5443540340 >
0.1453789188 0.7734700638 0.4181859231 0.0916581352 >
0.7592421816
CT 5 0.0725225786 -1.9280402342 1.0368842147
2.5856195563 3.7167167545 3.8909665476 -0.3127389504 >
0.2855848528 -1.6564674762 -0.2551698167 0.1704735595 >
-1.5409358085
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
5.0544557932 3.2253183109 1.7482806660 -2.0448566742 >
-0.1192289440 0.1146249451 -1.7894252047 -0.1613803278 >
0.1084501923
CT 7 -2.4635504970 1.2238891147 1.1933841550
2.6931347381 3.3881322307 4.5483346503 -0.5000689981 >
-0.4183241869 1.5950059837 -0.3480866396 -0.2445528302 >
1.5408604378
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
5.0852140770 3.4845629537 2.2573961886 1.5962319141 >
0.0609037505 0.0534267194 1.3932125235 0.0208201736 >
0.0441965649
CT 9 0.0566911353 -1.8392958609 -1.2486214273
2.6454043258 3.5420238299 4.1530445431 -0.2815601033 >
-0.3098338191 1.6698109133 -0.2176723062 -0.2591040741 >
1.4459993602
CT 10 2.6436969670 0.1069297707 0.0623552834
3.1847828471 1.6843873237 1.0683338128 -0.4633954904 >
-0.0426506835 -0.0918678002 -0.3700163288 -0.0005565507 >
-0.0823150180
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 0.233223I A.U.
1.1151075023 1.7298377315 1.8518655292 0.5497145917 >
-0.3990131280 -1.1051221622 0.2935680713 -0.0959612032 >
-0.9380447858
CT 2 -2.4671433984 1.3472617923 -1.0749045498
2.5838327059 3.4351822003 3.8528052838 -0.4725205208 >
0.3180803815 -1.4876539711 -0.3153180726 0.1499318373 >
-1.4094741729
CT 3 1.3571138088 -0.0823624901 -0.0097567833
3.1802448504 1.7743301327 0.7685039736 1.5448673635 >
0.2029936655 0.0730459078 1.3886533387 0.0503389205 >
-0.0143306815
CT 4 2.1168485676 0.7910677910 0.5739346013
1.5584655314 1.8084721231 2.0383942782 0.4771000023 >
0.1332321452 0.6744697164 0.3547780345 0.0613806495 >
0.6650893822
CT 5 0.0725225786 -1.9280402342 1.0368842147
2.4131051572 3.3859159593 3.5470356943 -0.2535292775 >
0.2404175869 -1.4479317897 -0.2055151385 0.1448240137 >
-1.3328591275
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
4.5693940398 2.9141168855 1.6113250914 -1.8043990302 >
-0.1053252073 0.0964040860 -1.5749023751 -0.1394856202 >
0.0934072040
CT 7 -2.4635504970 1.2238891147 1.1933841550
2.5071432587 3.1044312056 4.1165916204 -0.4356079559 >
-0.3644065017 1.3873541739 -0.2985433329 -0.2062988691 >
1.3366339399
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
4.5799852725 3.1878790159 2.1206579618 1.3829481699 >
0.0549393054 0.0480685421 1.2075518930 0.0209626465 >
0.0410936167
CT 9 0.0566911353 -1.8392958609 -1.2486214273
2.4610281203 3.2134926416 3.7620866556 -0.2294579758 >
-0.2692939106 1.4369862026 -0.1781893155 -0.2208594979 >
1.2384033568
CT 10 2.6436969670 0.1069297707 0.0623552834
2.8819023084 1.5814526075 1.0320942153 -0.4200599457 >
-0.0432620967 -0.0777068128 -0.3333530252 0.0037597608 >
-0.0819200953
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 0.385897I A.U.
1.0176557767 1.5034039602 1.6155764345 0.4333643514 >
-0.2997506704 -0.8884861473 0.2364040737 -0.0695576572 >
-0.7568906274
CT 2 -2.4671433984 1.3472617923 -1.0749045498
2.1823480233 2.8040678960 3.1199958796 -0.3479129812 >
0.2348670808 -1.0917225452 -0.2361536353 0.1119849482 >
-1.0373127088
CT 3 1.3571138088 -0.0823624901 -0.0097567833
2.6187010246 1.5281355547 0.7139602959 1.2314935018 >
0.1588142014 0.0479731061 1.1316611881 0.0376345511 >
-0.0245295166
CT 4 2.1168485676 0.7910677910 0.5739346013
1.3371548155 1.5302030897 1.7519521207 0.3532288167 >
0.0997359342 0.5175314481 0.2524053466 0.0225796862 >
0.5117661843
CT 5 0.0725225786 -1.9280402342 1.0368842147
2.0587863101 2.7682993961 2.9020242983 -0.1593881472 >
0.1667567661 -1.0790947201 -0.1245952098 0.1019390179 >
-0.9857497262
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
3.6759712408 2.3604238345 1.3655464776 -1.3681150688 >
-0.0793289143 0.0682588750 -1.2027621312 -0.1021932654 >
0.0689159332
CT 7 -2.4635504970 1.2238891147 1.1933841550
2.1299588283 2.5637111071 3.3201722966 -0.3181794284 >
-0.2659012682 1.0269399414 -0.2167706430 -0.1470872118 >
0.9875696656
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
3.6556197072 2.6290603982 1.8350770603 1.0195768764 >
0.0432262157 0.0379500500 0.8925404103 0.0198474409 >
0.0337265751
CT 9 0.0566911353 -1.8392958609 -1.2486214273
2.0905248113 2.6192988316 3.0502596453 -0.1448760742 >
-0.1933087672 1.0478284955 -0.1104939100 -0.1538281319 >
0.9049694207
CT 10 2.6436969670 0.1069297707 0.0623552834
2.3441544394 1.3841875985 0.9440432403 -0.3527570036 >
-0.0363200855 -0.0594140887 -0.2761052272 0.0076537724 >
-0.0746320438
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 0.649114I A.U.
0.8179324363 1.1300982571 1.2242682469 0.2557326754 >
-0.1601604243 -0.5712255120 0.1521285373 -0.0415629740 >
-0.4996749713
CT 2 -2.4671433984 1.3472617923 -1.0749045498
1.5449686127 1.8940167671 2.0823508181 -0.1827662842 >
0.1230973376 -0.6108414640 -0.1328550896 0.0665492978 >
-0.5862914982
CT 3 1.3571138088 -0.0823624901 -0.0097567833
1.7902672297 1.1281606458 0.6001055479 0.7834658480 >
0.0950119612 0.0203438962 0.7434588224 0.0310297184 >
-0.0199793518
CT 4 2.1168485676 0.7910677910 0.5739346013
0.9812462099 1.1163936866 1.3109058610 0.1899158822 >
0.0482610096 0.3309487921 0.1337371400 -0.0042525342 >
0.3262359408
CT 5 0.0725225786 -1.9280402342 1.0368842147
1.4793683793 1.8757310879 1.9654379973 -0.0618469947 >
0.0846950236 -0.6087976927 -0.0403367427 0.0518625423 >
-0.5657059872
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
2.4182563971 1.6010684456 1.0070261333 -0.7940578297 >
-0.0447410647 0.0370498256 -0.7245293605 -0.0555436893 >
0.0390618634
CT 7 -2.4635504970 1.2238891147 1.1933841550
1.5190693305 1.7601320911 2.1972516846 -0.1664262891 >
-0.1382760443 0.5780228129 -0.1187512349 -0.0817318533 >
0.5589385903
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
2.3708147380 1.8066956929 1.3514985763 0.5744206340 >
0.0266815204 0.0232393186 0.5106425094 0.0157826896 >
0.0214681830
CT 9 0.0566911353 -1.8392958609 -1.2486214273
1.4972046287 1.7797457326 2.0473626152 -0.0549921725 >
-0.0989411159 0.5791016100 -0.0359108027 -0.0732837651 >
0.5168983082
CT 10 2.6436969670 0.1069297707 0.0623552834
1.6038573224 1.0611581929 0.7640006702 -0.2621995922 >
-0.0196041259 -0.0408604482 -0.2065600640 0.0072927576 >
-0.0539174525
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 1.153904I A.U.
0.5124745177 0.6620927470 0.7246731824 0.0920794819 >
-0.0475368691 -0.2583224237 0.0668678496 -0.0198563327 >
-0.2407905337
CT 2 -2.4671433984 1.3472617923 -1.0749045498
0.8181414980 0.9569149720 1.0370778806 -0.0552303886 >
0.0375348164 -0.2318109275 -0.0469739799 0.0274892711 >
-0.2276346842
CT 3 1.3571138088 -0.0823624901 -0.0097567833
0.9246757454 0.6467385295 0.4083551069 0.3509069939 >
0.0383794977 0.0033493202 0.3431653199 0.0246994486 >
-0.0055183157
CT 4 2.1168485676 0.7910677910 0.5739346013
0.5587386780 0.6419775253 0.7713693926 0.0591817490 >
0.0075204643 0.1659477939 0.0435099341 -0.0096924406 >
0.1624780035
CT 5 0.0725225786 -1.9280402342 1.0368842147
0.7997306494 0.9512122664 0.9956255730 -0.0098468990 >
0.0289951034 -0.2268881202 0.0008748790 0.0164541792 >
-0.2238615936
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
1.1737694609 0.8336322667 0.5883802920 -0.3103778452 >
-0.0162636692 0.0136788312 -0.3059417671 -0.0190536816 >
0.0148640920
CT 7 -2.4635504970 1.2238891147 1.1933841550
0.8103179352 0.9057083691 1.0809588881 -0.0502252437 >
-0.0414829263 0.2192796803 -0.0414826949 -0.0313361233 >
0.2161796389
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
1.1286916232 0.9315686003 0.7538860292 0.2210703877 >
0.0113996277 0.0094220368 0.2053588480 0.0086002181 >
0.0090989556
CT 9 0.0566911353 -1.8392958609 -1.2486214273
0.8079714215 0.9114161876 1.0293072701 -0.0066106476 >
-0.0322580514 0.2124288264 0.0025360668 -0.0189792188 >
0.2062151537
CT 10 2.6436969670 0.1069297707 0.0623552834
0.8498535100 0.6388677458 0.4869137581 -0.1533204280 >
-0.0058890815 -0.0209471114 -0.1303869923 0.0021285712 >
-0.0248625661
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 2.307592I A.U.
0.2113438747 0.2572657946 0.2828620042 0.0169022142 >
-0.0051216374 -0.0718307778 0.0167932880 -0.0055749888 >
-0.0723462788
CT 2 -2.4671433984 1.3472617923 -1.0749045498
0.2830023655 0.3190528996 0.3407606737 -0.0075489560 >
0.0054747720 -0.0536851353 -0.0085950540 0.0063536227 >
-0.0542041436
CT 3 1.3571138088 -0.0823624901 -0.0097567833
0.3205224283 0.2497482245 0.1860270109 0.0954749205 >
0.0099858347 -0.0002850656 0.0948943807 0.0112766450 >
0.0007001217
CT 4 2.1168485676 0.7910677910 0.5739346013
0.2156788519 0.2513947981 0.3028337505 0.0073696425 >
-0.0038672858 0.0578546177 0.0061949968 -0.0055120301 >
0.0568879422
CT 5 0.0725225786 -1.9280402342 1.0368842147
0.2825625131 0.3173983590 0.3324340497 -0.0000347619 >
0.0070266711 -0.0494107349 0.0036632226 0.0032978892 >
-0.0532306368
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
0.3740865023 0.2936301280 0.2323263260 -0.0732283467 >
-0.0034021149 0.0030803668 -0.0791656712 -0.0037995789 >
0.0034235991
CT 7 -2.4635504970 1.2238891147 1.1933841550
0.2819867073 0.3071392398 0.3510283287 -0.0068015328 >
-0.0056772338 0.0505139586 -0.0074962787 -0.0067161723 >
0.0511544766
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
0.3536766200 0.3156097430 0.2734652015 0.0527129611 >
0.0029428105 0.0022647550 0.0520639193 0.0025725901 >
0.0022614231
CT 9 0.0566911353 -1.8392958609 -1.2486214273
0.2848816804 0.3077948942 0.3407891124 0.0011848898 >
-0.0072594553 0.0454411904 0.0044920515 -0.0023988144 >
0.0494423797
CT 10 2.6436969670 0.1069297707 0.0623552834
0.3087230161 0.2558296178 0.2045851492 -0.0583632616 >
-0.0017936625 -0.0055915009 -0.0551939481 -0.0011783924 >
-0.0057296550
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W= 5.957643I A.U.
0.0433844354 0.0501675332 0.0548298643 0.0014840047 >
0.0001941654 -0.0100404179 0.0020256265 -0.0005502763 >
-0.0106080169
CT 2 -2.4671433984 1.3472617923 -1.0749045498
0.0501201572 0.0552122638 0.0583023754 -0.0004073323 >
0.0003352266 -0.0067231145 -0.0007738295 0.0007071239 >
-0.0069177431
CT 3 1.3571138088 -0.0823624901 -0.0097567833
0.0585777802 0.0492573919 0.0407779380 0.0130888900 >
0.0015143274 -0.0000686455 0.0130889740 0.0021156303 >
0.0003599818
CT 4 2.1168485676 0.7910677910 0.5739346013
0.0436286228 0.0509358800 0.0606622098 0.0000248755 >
-0.0013713074 0.0106870665 0.0001141869 -0.0013236540 >
0.0106459526
CT 5 0.0725225786 -1.9280402342 1.0368842147
0.0507801858 0.0549332299 0.0575249463 0.0000430794 >
0.0011040165 -0.0056788595 0.0006985959 0.0004626128 >
-0.0066195250
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
0.0632169696 0.0536122088 0.0455604636 -0.0093453866 >
-0.0003869738 0.0003970416 -0.0107845214 -0.0004341587 >
0.0004509596
CT 7 -2.4635504970 1.2238891147 1.1933841550
0.0501428960 0.0537521680 0.0596472722 -0.0003529780 >
-0.0002844110 0.0062922828 -0.0006518091 -0.0006962056 >
0.0064994297
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
0.0589460190 0.0550721281 0.0496553764 0.0068112689 >
0.0003951280 0.0002908417 0.0070192582 0.0003599828 >
0.0002928684
CT 9 0.0566911353 -1.8392958609 -1.2486214273
0.0510703475 0.0536674882 0.0585032078 0.0002490185 >
-0.0011120349 0.0051039300 0.0008518073 -0.0002341991 >
0.0061302498
CT 10 2.6436969670 0.1069297707 0.0623552834
0.0599493844 0.0520948127 0.0430273182 -0.0111589132 >
-0.0004469981 -0.0006136586 -0.0111508172 -0.0004660247 >
-0.0005876461
CT 1 2.1962395470 1.0453084180 -0.6658639783 -- FOR W=32.239080I A.U.
0.0016858105 0.0019115302 0.0020791121 0.0000385206 >
0.0000173160 -0.0003291775 0.0000610746 -0.0000133114 >
-0.0003524399
CT 2 -2.4671433984 1.3472617923 -1.0749045498
0.0018054511 0.0019761971 0.0020778134 -0.0000086967 >
0.0000079139 -0.0002147952 -0.0000224386 0.0000222991 >
-0.0002223291
CT 3 1.3571138088 -0.0823624901 -0.0097567833
0.0022048319 0.0019001557 0.0016232530 0.0004319867 >
0.0000534132 -0.0000012333 0.0004324169 0.0000768834 >
0.0000154823
CT 4 2.1168485676 0.7910677910 0.5739346013
0.0017242334 0.0020050511 0.0023723304 -0.0000125605 >
-0.0000589577 0.0004024830 -0.0000074148 -0.0000546071 >
0.0004022372
CT 5 0.0725225786 -1.9280402342 1.0368842147
0.0018408454 0.0019696861 0.0020592892 0.0000005015 >
0.0000407798 -0.0001748223 0.0000239985 0.0000179172 >
-0.0002099884
CT 6 -1.2065596555 -0.2737507357 -0.0233192642
0.0022706577 0.0019713989 0.0017122490 -0.0003013024 >
-0.0000121807 0.0000131706 -0.0003546447 -0.0000138296 >
0.0000150578
CT 7 -2.4635504970 1.2238891147 1.1933841550
0.0018099903 0.0019306620 0.0021230060 -0.0000070846 >
-0.0000052062 0.0002010914 -0.0000183611 -0.0000210669 >
0.0002090405
CT 8 -3.5038259800 -0.3827905201 -0.0242486057
0.0020909927 0.0019742525 0.0017994000 0.0002197712 >
0.0000125192 0.0000090889 0.0002295101 0.0000114470 >
0.0000091625
CT 9 0.0566911353 -1.8392958609 -1.2486214273
0.0018485665 0.0019274469 0.0020878087 0.0000075054 >
-0.0000404368 0.0001560085 0.0000292407 -0.0000092273 >
0.0001943033
CT 10 2.6436969670 0.1069297707 0.0623552834
0.0023298739 0.0020532695 0.0017171061 -0.0004230149 >
-0.0000179989 -0.0000181570 -0.0004276801 -0.0000193476 >
-0.0000168933
STOP
PROJECTION BASIS SET
A01C -2.4009413109 0.4728272227 0.0254779171 4.0
S 6
1 4563.2400000000 0.77820176
2 682.0240000000 1.44869481
3 154.9730000000 2.38308933
4 44.4553000000 3.20008901
5 13.0290000000 3.01300444
6 1.8277300000 0.24759863
L 3
7 20.9642000000 0.80062852 2.57359222
8 4.8033100000 2.12741989 2.40824822
9 1.4593300000 -0.00286791 1.86528133
L 1
10 0.4834560000 0.41321665 0.57462733
L 1
11 0.1455850000 0.16797613 0.12818461
L 1
12 0.0438000000 0.06823633 0.02856161
D 1
13 2.5040000000 8.20388425
D 1
14 0.6260000000 0.72512777
D 1
15 0.1565000000 0.06409285
F 1
16 0.8000000000 0.89105994
A02C 0.0278636986 -1.0531273756 -0.0573899364 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
A03O 2.1941996291 0.4604025652 0.1105250371 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
A04H -4.0309702309 -0.7682040338 -0.0430273772 1.0
S 3
49 33.8650000000 0.25506932
50 5.0947900000 0.46010866
51 1.1587900000 0.67832145
S 1
52 0.3258400000 0.30737135
S 1
53 0.1027410000 0.12933556
S 1
54 0.0360000000 0.05890294
P 1
55 1.5000000000 2.36621477
P 1
56 0.3750000000 0.41829163
A05H -2.5213070715 1.7539513097 -1.5732231065 1.0
S 3
57 33.8650000000 0.25506932
58 5.0947900000 0.46010866
59 1.1587900000 0.67832145
S 1
60 0.3258400000 0.30737135
S 1
61 0.1027410000 0.12933556
S 1
62 0.0360000000 0.05890294
P 1
63 1.5000000000 2.36621477
P 1
64 0.3750000000 0.41829163
A06H -2.4968256563 1.5823802285 1.7429536791 1.0
S 3
65 33.8650000000 0.25506932
66 5.0947900000 0.46010866
67 1.1587900000 0.67832145
S 1
68 0.3258400000 0.30737135
S 1
69 0.1027410000 0.12933556
S 1
70 0.0360000000 0.05890294
P 1
71 1.5000000000 2.36621477
P 1
72 0.3750000000 0.41829163
A07H 0.1138334227 -2.3297186721 1.5368944392 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
A08H 0.0873862874 -2.2004077710 -1.7612209408 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
A09H 2.2801812751 1.5646127258 -1.2765178293 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 10 195
1 1-1.51879853E-03-2.82356392E-03 2.37955646E-03-5.35041430E-04-2.01024770E-03
1 2 8.64054944E-03 3.91137743E-03-2.20872109E-04-3.71704780E-03 1.43690736E-02
1 3 5.98964519E-03-1.14984124E-02-5.74967666E-03 5.75384381E-03 1.41128404E-03
1 4-2.56944024E-03-2.68903016E-03 2.52684967E-05-2.43775722E-04-1.56279912E-04
1 5-6.79239412E-05 2.08827840E-05 5.69283360E-05-8.64315240E-04-7.14906208E-04
1 6 2.32141773E-04 1.93145365E-04 3.89042278E-04 3.73566203E-04 1.36731210E-03
1 7 4.13060619E-03-3.32053560E-04-1.83481724E-03-1.12667095E-03 3.51838196E-03
1 8-9.21537343E-04 2.53745681E-04-1.40797572E-04 7.84184835E-05 2.94557287E-04
1 9-5.68845320E-04-1.68875854E-04-1.25194451E-04 1.35377363E-04 2.01547585E-05
1 10-4.68432382E-03-8.25169805E-03 1.53883353E-02 8.74604557E-03 3.82508598E-03
1 11 2.55611170E-02 2.54155967E-02 1.44822269E-02 5.27229350E-03 1.78893400E-02
1 12 2.04922817E-02 2.76048234E-02-1.54629940E-02 3.42889774E-03 4.57676461E-03
1 13 2.50631493E-03 7.87231523E-03 7.90111682E-04-8.21977711E-04-7.63724655E-05
1 14-2.20224449E-04 1.23463944E-03 1.06378508E-03 9.07053882E-03-5.01314934E-03
1 15-5.98931519E-04-1.26791971E-03 9.65365852E-03 9.78830230E-03-3.12889461E-03
1 16 2.77444854E-03-3.37488295E-03-3.51024579E-04-4.41219769E-03 3.45209378E-03
1 17 2.55321693E-03-3.40727216E-04-2.20194497E-03 1.03615694E-03 3.15122039E-03
1 18-2.35801003E-03 7.86640538E-04 7.21093579E-04 7.62203224E-04 3.22212352E-03
1 19 5.06934173E-02 9.03224307E-02-2.05322905E-03-1.24482929E-01 1.64128526E-01
1 20-2.38557858E-01-1.34464811E-03-1.85236013E-01 2.46198683E-01-1.09652846E-01
1 21 2.03296591E-02-9.74070894E-02 1.47821372E-01 1.19940851E-02 1.27571520E-02
1 22-2.60807526E-03 1.47059834E-02 5.57409212E-03 4.36514376E-03 2.92688857E-03
1 23 5.31184343E-04-2.12477465E-04 1.78355729E-03 2.30118358E-02 1.31260200E-02
1 24 1.78931111E-04 2.84282463E-03-2.99891137E-03 1.68661518E-02 1.91427623E-02
1 25 3.20512495E-02 2.29838832E-02 5.67055062E-03-1.08786977E-02-7.44693075E-03
1 26 5.99290431E-04-1.55971456E-03 3.24303095E-03 3.11619439E-04 7.24670255E-04
1 27-1.40445920E-03 3.83576691E-03 4.17227505E-04-4.88744931E-03 1.22602203E-03
1 28 2.68209328E-04-1.23718369E-03-2.27299149E-03 7.69826066E-04 1.79876902E-05
1 29-6.02783390E-05-1.32592467E-04-4.52435152E-04 7.28138266E-04 2.10745871E-04
1 30 9.83460863E-04 3.44209474E-04-1.86400445E-03-1.14553129E-03 9.68623468E-05
1 31-1.67139713E-04 2.13968942E-05-2.11713484E-03 4.19593916E-04-5.89470197E-04
1 32 5.77759340E-05 1.09098084E-04 1.77262288E-05 9.11711378E-04 1.28519652E-04
1 33 7.96643549E-05-5.65583241E-05 1.09260460E-04-5.96359624E-04 2.44443488E-04
1 34-8.95434987E-03-2.15017985E-02-1.94378754E-02-1.16968762E-02 5.13654436E-04
1 35 7.74220260E-04-4.55197069E-04 2.60301066E-03 2.72610115E-04 1.73779103E-03
1 36 3.73136462E-03 6.31455578E-03 1.12603904E-02 7.62107965E-03 1.97917918E-04
1 37-2.07194903E-04-3.32361706E-04-1.42369913E-03-1.54374021E-04 1.59729097E-04
1 38-1.93778167E-01-2.97573945E-01-7.24927246E-02-1.71611753E-04 1.62154059E-03
1 39 1.13652541E-02-1.35050245E-02 4.84911741E-03 3.35382668E-02-4.00327107E-02
2 1 4.98986556E-02 8.84833215E-02 6.53848865E-03-1.03618389E-01 1.31371130E-01
2 2-2.17163633E-01 1.02541116E-02-1.52458821E-01 1.94166167E-01-1.20432784E-01
2 3 2.98737471E-02-1.28018558E-01 1.58390411E-01-3.40863437E-03-2.17546568E-03
2 4-7.45214202E-03 1.44446370E-03 7.22547913E-03 4.12493235E-03 2.31062410E-03
2 5 2.77131365E-04-4.78099795E-04 4.57756372E-03 2.35524795E-02 7.70036610E-03
2 6-2.09121649E-03 9.03401711E-04-2.08611741E-03 2.33033390E-02 3.58693066E-02
2 7 2.12470492E-02 7.07560380E-03-3.37470658E-03 4.12754328E-03 2.08953687E-02
2 8 3.54115364E-04-3.09663991E-03 5.01665055E-03 7.77706113E-04 6.84616010E-04
2 9 2.83370728E-04 3.55465795E-03 1.94062873E-04-5.91059143E-03 2.39911673E-04
2 10-3.26312542E-03-6.47783223E-03-1.23516424E-02 4.65022151E-03 9.52582917E-05
2 11 1.66486380E-02-1.79867481E-02 7.03430286E-03 9.55427827E-04-2.87694344E-02
2 12-7.98248923E-04-1.57870751E-02-1.76320006E-02-2.39295258E-02-9.65392109E-04
2 13-2.39741380E-03-4.44335717E-03-1.02178524E-05-9.02796615E-04-4.88497556E-04
2 14 5.03858631E-04-7.75298076E-04 8.75226008E-04 2.08737921E-03-5.94446697E-03
2 15-8.13721390E-04 5.57271084E-03-7.88332991E-03 7.63532319E-03-1.33485383E-02
2 16-1.94121564E-02-4.93519836E-03 1.57756154E-03-1.72454953E-03-8.14262264E-04
2 17-1.60457055E-03-2.90594477E-04-1.05996353E-03 1.60930775E-04 1.90973363E-03
2 18 1.50401513E-03 2.83713433E-04-6.17734616E-04 7.77442888E-05-1.52234959E-03
2 19-1.60819212E-03-2.97494512E-03-3.96153072E-03 4.07652693E-04-2.92419129E-03
2 20 9.68918766E-03-6.09028118E-03 4.96970320E-04-4.47777462E-03 1.48289178E-02
2 21-1.13209835E-02-2.96562236E-05-2.78834911E-03 2.57250596E-02-6.84580389E-03
2 22-4.47564909E-03 1.40160790E-03-9.91684008E-05-1.94728174E-04-1.44675098E-04
2 23 3.59417161E-05-4.18817901E-06 3.45167324E-05-2.92633508E-04-8.32734312E-04
2 24-7.79733618E-05 1.06031893E-04-4.73389859E-05 2.53844494E-04 2.78953581E-03
2 25-5.92307639E-04 9.32866280E-04-9.41413331E-04 3.37249302E-04 1.06572771E-03
2 26 1.98527364E-04 2.20480247E-04-1.66563000E-04 5.72842052E-06 1.36193820E-04
2 27 2.93782999E-04-9.13775030E-05 7.42961072E-05 6.96121570E-05-6.30986060E-05
2 28 8.57966026E-03 2.48712099E-02 1.09062425E-02 2.26990477E-03 6.67742818E-04
2 29-2.30361443E-03 3.27303924E-03 1.24482026E-03-3.55162404E-03 7.68561748E-03
2 30-1.93336952E-01-2.71899641E-01-8.59250138E-02-1.56307145E-02-8.64173603E-04
2 31 7.77800873E-03-9.51581992E-03-2.44475789E-03 8.80913009E-03-1.08811167E-02
2 32 9.32920735E-03 2.26632894E-02 1.13524171E-02 1.61730909E-02 2.18578327E-04
2 33-2.93105679E-03 2.86293694E-03-1.28939756E-03-6.29332764E-03 4.87624992E-03
2 34-9.08572260E-03-2.69354651E-02-2.03523107E-02 1.16726768E-03-7.92343041E-04
2 35 4.83228532E-04-6.68459890E-05-1.46758796E-03 1.55540652E-05 1.02504156E-03
2 36 5.42252243E-03 6.36262669E-03 1.48278584E-02 1.93403189E-04-1.26881751E-04
2 37-8.56882980E-05-5.22425230E-05-8.47560228E-04 4.72704979E-06-9.16785776E-04
2 38 2.30258822E-04 1.80735350E-03-2.27663416E-03 4.24688867E-03 1.46447444E-04
2 39-2.96043942E-04 2.03814137E-04 9.17158017E-04-1.56127956E-03 1.05993355E-03
3 1 2.93263437E-03 5.53634430E-03-8.62509579E-03 4.71940832E-03 3.55145869E-04
3 2-1.29183671E-02-1.11272027E-02 5.25553655E-03 6.56159928E-04-1.58147720E-01
3 3-9.61801371E-02 4.20455713E-02 3.61481874E-03-3.91608783E-02-6.19412713E-03
3 4-2.01000801E-03 3.99051522E-03 9.91827733E-04-1.74831791E-04 6.35265287E-05
3 5 3.88907387E-04-2.03631360E-06-5.65600929E-06 9.30007306E-03-4.38066441E-03
3 6-1.75695821E-03 2.76879709E-03-3.65813554E-05-2.02975818E-04-1.57385546E-02
3 7-3.75253791E-03 1.60460575E-03 1.73554629E-02 9.97607870E-04-1.76136309E-03
3 8 2.01751508E-03 1.40312843E-03-1.82668609E-04 1.05382476E-05-5.77657768E-05
3 9-1.62416690E-03 1.60620834E-04 9.23248359E-05-8.32172666E-04-7.57498223E-05
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7 22 1.40292244E-03 6.59741592E-03 1.60970269E-04 2.34967820E-04 2.22402681E-04
7 23-4.54439957E-05-2.19126040E-05 3.47708033E-05 4.64975893E-04 8.59333655E-04
7 24 6.37657956E-04-8.26118119E-05-3.90973811E-04 4.63688843E-04-6.29566289E-04
7 25 9.80251570E-04 1.41722971E-04-2.13224213E-04 6.71418797E-05 9.51460330E-04
7 26-2.05213426E-04-2.26589992E-04-1.07942529E-04-1.39965301E-05 1.30124920E-04
7 27-2.27740293E-04-1.14490436E-04-2.54172014E-05-6.95393159E-05-1.84249690E-04
7 28-8.32524372E-03-2.72471848E-02-1.28661779E-02-7.40296183E-03-7.01956243E-04
7 29 1.93443428E-03 3.59288941E-03-1.98366264E-03 2.24002763E-03 7.41436613E-03
7 30-8.89499851E-03-2.89866589E-02-1.91491112E-02-1.58195024E-02-2.13046337E-04
7 31 2.64661344E-03 3.13071352E-03 5.41929337E-04 6.32073111E-03 4.82823900E-03
7 32 1.93269411E-01 2.67775653E-01 7.63605504E-02 9.51469439E-03 6.65443615E-04
7 33-6.81155629E-03-1.05453694E-02-3.09797651E-04-7.66925544E-03-1.08375634E-02
7 34-5.43693795E-03-9.22358733E-03-1.12799648E-02 4.71960446E-03 1.03783802E-04
7 35 4.52908922E-05-3.05006184E-06 7.59821970E-04 1.18382712E-04-9.85081880E-04
7 36 9.05226830E-03 2.52327358E-02 2.24827057E-02-2.58648963E-03 8.31562563E-04
7 37-5.05763072E-04-1.47085380E-04 9.39704093E-04 1.50212740E-04 8.44424340E-04
7 38-4.51313265E-05 7.47171343E-04 1.04195024E-02-3.41679921E-03 1.95978685E-04
7 39 1.08270915E-08-1.10782066E-04 3.44126435E-04 1.49000025E-04 4.75700662E-04
8 1 4.99002330E-02 8.88160212E-02 1.32890192E-01 1.03354168E-01 5.77042640E-03
8 2-2.16452757E-01 1.96043231E-01 1.52282859E-01 8.83938940E-03-1.65718290E-01
8 3 1.48750175E-01 1.16487470E-01 1.88314144E-03-6.44486467E-03 9.16666330E-03
8 4 9.08573133E-03 3.26858885E-03 2.38566408E-03 4.48153489E-03 7.42304216E-03
8 5-4.56133036E-03-2.83453949E-04-1.75691773E-04-7.08839455E-04 8.46832550E-03
8 6 2.36976825E-02-2.34090976E-02-1.52818909E-03-1.25394454E-03 1.05169064E-02
8 7 1.57086518E-02 3.36630673E-02-2.08083656E-02-3.39433197E-03-2.47429015E-03
8 8 4.75887820E-03 3.21825271E-03-2.60247510E-04 5.42651118E-03 3.31671785E-04
8 9 4.44938030E-03 2.55304686E-04 1.19706840E-03-1.21556323E-03 1.97284003E-04
8 10-4.77838739E-03-9.01607804E-03-5.73346017E-03 1.07473020E-02 3.94877589E-04
8 11 2.65018429E-02-7.76081098E-03 1.55652250E-02 1.00324622E-03 3.58151300E-02
8 12 4.37676795E-03 2.51704765E-02 4.02360422E-03 5.68345693E-03-2.56566173E-03
8 13 7.13387640E-03-3.25598451E-03-1.60625491E-03 3.28237886E-04-1.49875855E-05
8 14-7.21912872E-04-7.37306053E-05-3.44830411E-05-1.21306924E-02 6.16509292E-03
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8 16 6.98116186E-03-7.50459613E-03 1.49138179E-03-1.19717621E-03 7.95454683E-04
8 17 2.22342924E-03 1.80536841E-03-6.16205998E-05-2.53459134E-04-3.78867696E-05
8 18-2.99593179E-03 1.07942921E-04-3.94401846E-04-3.12790868E-04-1.18710314E-04
8 19 3.08189072E-03 5.71259488E-03 1.18928522E-02 7.56427425E-05 2.80336164E-04
8 20-1.84141676E-02 1.83704396E-02 8.62004528E-05 6.62569041E-04-3.01184677E-02
8 21 3.05182190E-02 4.60461234E-03-3.34317428E-03-3.53039971E-02 2.02083983E-02
8 22-4.00983771E-03 3.55043897E-03 3.19825495E-04 2.10913608E-04 2.59777989E-04
8 23-5.33402355E-05-1.91391144E-05 6.27853640E-06 1.76915199E-03 2.09077537E-04
8 24 2.92646034E-04 3.13855500E-07-4.28642663E-04 1.35771044E-04-1.14579783E-03
8 25-1.10415814E-03 2.02752267E-04-7.89958833E-04 5.54917233E-04-1.16603577E-03
8 26-4.95391087E-04-1.25044047E-04 2.16051844E-05 1.93969034E-05-1.21210190E-04
8 27 1.55884500E-04 6.42467555E-06 1.88711532E-04-5.01187603E-05-1.01703669E-04
8 28-1.93013201E-01-2.71435953E-01-8.28860380E-02-5.32607544E-03-9.95272796E-03
8 29-7.47919311E-03-3.76669555E-04-1.23879180E-02-7.61593678E-03-5.36401528E-04
8 30 8.18185114E-03 2.30470507E-02 6.46415812E-03 5.43724248E-03 3.42571222E-03
8 31 2.25142804E-03 4.50809878E-04 6.31290243E-03 5.18083411E-03 2.41494274E-03
8 32 8.79246080E-03 2.69086899E-02 6.41418918E-03 3.59586517E-04 3.39980783E-03
8 33 2.17372355E-03-4.69322832E-04 6.33567022E-03 4.83642238E-03-1.88729879E-03
8 34 3.55488254E-03 8.73439382E-03 1.24806482E-02 4.66099681E-03 1.91472447E-04
8 35 8.39232496E-05 1.18391744E-04-5.18073409E-04 9.08835859E-04 1.10796621E-04
8 36 2.96868936E-03 8.65224854E-03 1.11127230E-02 1.24325566E-03 2.80346633E-04
8 37 1.32543052E-04-1.12611210E-04-9.80207131E-04 8.17770092E-04-2.80087490E-04
8 38-1.13708292E-03-7.96048434E-03 9.52643245E-03-4.04512426E-03 2.71108419E-04
8 39 2.46643876E-04-3.59681408E-04 2.72618217E-03 1.70819473E-03-1.79594608E-03
9 1-4.81064574E-03-9.25979234E-03 1.04585108E-02-7.21466914E-03 4.65241930E-04
9 2 2.43519728E-02 1.53653912E-02-1.05631020E-02 1.55833017E-03-2.62129629E-02
9 3-1.09390023E-02 1.49317799E-03-2.37054835E-02-2.13374752E-02-9.88909885E-04
9 4-1.26302328E-03-4.13236955E-03-1.94945859E-04-7.83332949E-04-6.91690875E-04
9 5 3.45884289E-04 7.72751932E-04-8.83857589E-04 8.89759271E-04-4.09592908E-03
9 6-2.02558775E-03 3.95313473E-03 7.68121312E-03-8.12734271E-03-1.31257526E-02
9 7-1.17920017E-02-7.10866907E-03 2.88452301E-03-1.04255168E-03-1.80734012E-03
9 8 1.12668531E-03 1.48403011E-05-9.62460487E-04-1.83974446E-04 1.86161545E-03
9 9-1.09574212E-03 2.86357705E-04 2.80493068E-04 1.47423332E-04-1.66705498E-03
9 10 5.16339886E-02 9.23301325E-02-7.72960261E-03 8.98204600E-02 1.45944540E-01
9 11-2.27789735E-01-1.32419476E-02 1.31202775E-01 2.16491629E-01-1.57056817E-01
9 12-5.11624431E-02 1.07726653E-01 1.59995269E-01 4.09965332E-03-3.88236374E-03
9 13 1.01254445E-02 3.54000963E-03 8.09312502E-03 5.10676088E-03 1.69246098E-03
9 14 4.96417600E-04 2.76389082E-04-4.52848462E-03 3.02067572E-02 1.15804180E-02
9 15-6.87250888E-03 1.22528103E-03 8.24215771E-05-2.39866925E-02 5.17066812E-02
9 16 2.93980999E-02 9.03687340E-03-1.17089231E-02-1.31810339E-02-1.41249484E-02
9 17-1.83694083E-04 2.08605149E-03 6.46857010E-03-3.20924720E-04-7.77916059E-05
9 18-3.42439331E-04 2.53341817E-03-6.06816392E-04 5.86410367E-03 3.68179478E-04
9 19-3.73202481E-03-6.83943722E-03-6.20033746E-03-1.64860913E-02-1.35129764E-02
9 20 2.11068655E-02-8.61162240E-03-2.44121643E-02-2.15580815E-02 2.81228563E-02
9 21-1.34403418E-02-4.09145950E-02-3.17008815E-02-2.20208522E-02 8.18407774E-03
9 22-1.40934421E-02-1.92002299E-02-1.26029819E-04-4.26371040E-04-1.86734436E-04
9 23-8.40539124E-05-2.79880136E-04-2.96457631E-04 8.99097782E-04-3.07594959E-03
9 24-2.57953131E-04-1.18192968E-03-3.35329138E-03-3.49354183E-03 1.41576718E-03
9 25-2.36955425E-03-7.27224225E-04 1.64944979E-03-3.43577948E-03-3.29462864E-03
9 26-1.17383160E-03 3.37138936E-05-4.62843115E-04-4.64794382E-04 8.77062704E-04
9 27 1.05689164E-04 7.17789735E-04 5.78865829E-04 5.29952768E-04 1.01420041E-03
9 28 4.29338482E-03 5.74116462E-03 1.25096451E-02 3.01173122E-04 1.19728726E-04
9 29-7.21142015E-05 6.35048399E-05-1.50236896E-04-1.06076276E-03-1.28253859E-04
9 30 5.60792604E-03 6.90147567E-03 1.42289567E-02 1.51993982E-03 8.47483390E-06
9 31 2.66283739E-05-1.30001125E-04 8.01754231E-04 9.56696147E-05-7.29204554E-04
9 32-8.61828127E-03-2.14766327E-02-1.49680648E-02-1.07931554E-03 6.09792237E-04
9 33-5.97449079E-04-2.42575206E-04 1.59042534E-03-4.49358817E-04 1.02516120E-03
9 34 9.83542467E-03 3.68926336E-02 1.92431418E-02 1.44668284E-02-5.01420768E-04
9 35 2.54232424E-03 2.94701809E-03 1.07112698E-03 5.95409503E-03 4.02844822E-03
9 36-1.95222441E-01-2.75350412E-01-9.64951848E-02-1.04642675E-02 4.00538368E-04
9 37-7.20476325E-03-1.02815700E-02 4.05035803E-04-8.05786418E-03-1.03846528E-02
9 38 6.25848282E-03 8.96747915E-03 1.02460572E-02-1.22040085E-03 1.25628851E-05
9 39-8.96770945E-04-7.01220652E-05-1.66966494E-04-2.46089963E-03-1.92194153E-03
10 1-5.19907577E-03-9.20353122E-03 1.01111490E-02-5.20073421E-03-5.71298107E-04
10 2 2.31062313E-02 1.37377085E-02-6.01672588E-03-1.12672837E-03-2.46421451E-02
10 3-3.53825658E-02-1.25817133E-02 7.17407608E-03 8.15418928E-03-1.09452835E-02
10 4-1.69542261E-02 4.82552383E-03-4.61866657E-04 1.07440276E-04 1.51032883E-04
10 5-4.83839717E-04-3.64368900E-05-3.21443488E-05-6.75266041E-03 2.00951364E-03
10 6 2.58291888E-03 2.48413543E-05-4.92417133E-05 3.51658836E-04-2.78712850E-02
10 7 5.89971357E-03-6.60341551E-03 9.50530955E-04 4.11682002E-03 1.71307851E-03
10 8-1.69102297E-03-1.49965100E-04 1.95951045E-04 6.24963707E-04 4.90893446E-06
10 9-9.10300476E-04-3.73024751E-05-1.47570506E-04 1.02010982E-03 3.79264221E-05
10 10 4.33625917E-03 8.99050014E-03-5.62613374E-03-1.72855121E-02-2.28752712E-03
10 11-2.04651054E-02-9.28617517E-03-2.74366937E-02-4.62095015E-03 5.35434571E-02
10 12-4.29669336E-02 1.00259405E-01-4.46701924E-03-9.47613037E-03 6.71007917E-03
10 13 1.50155428E-02-8.40518857E-03 2.72962696E-03-1.36267235E-03 5.64088512E-04
10 14-9.11632298E-04 1.94699408E-05-7.94657635E-05 2.39456969E-02-1.41488581E-02
10 15-2.94465830E-03-9.05064788E-03-6.84841002E-04-6.94004007E-04 1.99896546E-02
10 16 3.95054063E-02-9.88358181E-03-1.08385314E-02 2.65305560E-03 6.84171227E-03
10 17 6.40451870E-03-2.88937070E-03 1.50271080E-04 2.78394382E-03 2.55705026E-04
10 18-6.56952069E-03-5.70105328E-04-5.44867762E-04 2.36127078E-03-5.25547676E-04
10 19-6.56812499E-02-1.22171145E-01 1.98153198E-01-1.46664128E-01-3.91295265E-03
10 20 3.27055182E-01 2.89821907E-01-2.17092378E-01-1.03511459E-02 4.40626444E-01
10 21 3.16525582E-01-1.94339837E-01-3.82908863E-02 5.85081697E-02 4.47409535E-02
10 22-2.88342341E-02-1.55596633E-02-7.99308138E-03-7.01771047E-03-6.95763583E-03
10 23 6.07308481E-05-5.10442057E-04 6.92072386E-04-2.98534774E-02-2.28979428E-02
10 24-2.12602229E-02 4.28467601E-03-6.40561958E-03 4.35218644E-03-8.07853876E-02
10 25-3.99943990E-02-3.77418676E-02 8.68689979E-03-1.32386317E-02-1.24960653E-03
10 26 4.53258002E-03-5.24002160E-03-2.11046176E-03 8.27172374E-04-2.08892481E-05
10 27-3.14168865E-05 1.48938706E-03 2.97150696E-03-1.04939495E-03-2.72964559E-03
10 28-3.90442056E-03-2.07432400E-02-2.38467666E-02-1.82230498E-02 4.48198078E-04
10 29-4.18265191E-04-1.14547913E-04-3.55546682E-03 5.03004121E-04 6.31597047E-04
10 30 3.62939326E-03 1.95107038E-03 6.13730096E-03 6.23440809E-03 3.74387484E-04
10 31-1.10301232E-04 1.37259162E-04-1.68177171E-03 8.36686679E-04-3.59998106E-03
10 32 3.73296974E-03-4.27755125E-03 3.34712180E-03 3.39127612E-04 4.03240909E-04
10 33-7.52393031E-05 1.12058331E-04-3.27625589E-03 1.32746350E-03 3.15299935E-03
10 34-6.17953554E-03 1.97028613E-03 5.66994774E-03 8.69300033E-03 2.44224908E-04
10 35 4.46203151E-04-7.12569659E-04 1.48434352E-05 1.06777515E-03-5.90922148E-04
10 36-4.57024895E-03-2.20066465E-03-1.31621892E-02-5.69436669E-04 7.37592272E-05
10 37 2.84561249E-04 8.05156327E-04 1.39918413E-03 1.33928016E-03-2.00017537E-05
10 38-1.18809886E-02-8.58686488E-02-5.43860947E-02 9.23441277E-04 8.00782003E-03
10 39-5.40738347E-03-1.11376822E-03 1.30355485E-02 4.79200815E-03-1.97679841E-02
FOCK MATRIX ELEMENTS
-0.9160705420 -0.0071282707 -0.6563106251 0.1850903764 >
0.0134255242 -0.9095472458 -0.1811270439 0.0006282986 >
0.1834409161 -0.6711951265 0.0478482632 0.0350652120 >
0.0910744592 -0.0287376902 -0.6676328910 0.0173555447 >
0.1001191336 -0.0866021581 0.0277025931 0.1015221392 >
-0.7023667129 -0.0012936716 0.1004770550 -0.0125361019 >
0.0094457336 0.0210587065 -0.0998688180 -0.6540510922 >
0.0021331815 -0.0995646988 -0.0268692835 0.0050455860 >
-0.0183536909 0.0994497464 0.0990410495 -0.6568072120 >
-0.0205669652 -0.0205823741 0.0891024650 0.0569353689 >
-0.1034502734 0.1049464981 -0.0349076554 -0.0174085544 >
-0.6644792579 0.1812782971 -0.0076699540 -0.1805434183 >
0.1581385040 0.0320258635 0.0540059018 0.0071580262 >
0.0153953108 0.0272499701 -0.6716905234
LMO CENTROIDS
CT1 2.1962395470 1.0453084180 -0.6658639783
CT2 -2.4671433984 1.3472617923 -1.0749045498
CT3 1.3571138088 -0.0823624901 -0.0097567833
CT4 2.1168485676 0.7910677910 0.5739346013
CT5 0.0725225786 -1.9280402342 1.0368842147
CT6 -1.2065596555 -0.2737507357 -0.0233192642
CT7 -2.4635504970 1.2238891147 1.1933841550
CT8 -3.5038259800 -0.3827905201 -0.0242486057
CT9 0.0566911353 -1.8392958609 -1.2486214273
CT10 2.6436969670 0.1069297707 0.0623552834
STOP
CANONVEC 13 195
1 1-4.10585784E-06 2.21293560E-05 1.27771828E-05-6.92252953E-08-7.70448177E-07
1 2-6.09138295E-05-8.61588142E-05 1.85549203E-05 1.81103213E-06 1.67046363E-03
1 3 7.80385879E-04-6.70118939E-04-6.85543153E-05 8.47862024E-04 1.48553634E-04
1 4-3.85295405E-05-3.06986962E-05 1.74061380E-05 1.92424409E-05 2.00508640E-05
1 5-8.35620755E-07-6.10747551E-07-2.97318084E-07 4.02796448E-05 5.61192845E-05
1 6 6.09261271E-05 5.45247262E-06 3.12569262E-06 6.86785870E-07 1.49045229E-04
1 7 2.00224967E-04 1.69458665E-04-2.52423775E-04-2.23461047E-05 1.89908789E-05
1 8 3.95172384E-05 5.06523859E-06 4.30767153E-07 2.13150223E-06 2.46547870E-07
1 9 3.10107575E-07-2.37597620E-06-3.42065429E-06 1.10498504E-05 3.86620424E-07
1 10 3.71286512E-06 2.21088473E-05-5.82323592E-05-2.51639694E-05-5.64187274E-06
1 11-8.07437995E-05-4.49620799E-05-1.27837703E-04 6.55928980E-06 8.42613774E-04
1 12 2.52633346E-03 9.30973261E-04 2.03598586E-05-8.24973611E-04 1.49552865E-04
1 13-2.63212158E-05 8.11051369E-05-2.04753196E-05-2.98969596E-06 6.93199092E-06
1 14-1.78391821E-05-1.89675718E-06-5.65268101E-06-4.68290804E-05-3.97316373E-05
1 15 1.81597567E-05-7.12695032E-05 5.74540236E-06 2.61343576E-05-5.99404949E-05
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94 19-5.62579624E-03 4.12214848E-02-2.34513286E-02-2.09137141E-02-1.84640745E-03
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95 24-1.57493100E+00-4.83186526E-03-4.94511952E-04 3.03568595E-03-1.21675716E-01
95 25-1.11268490E-01-1.02361099E-01-9.13207918E-03 1.66007571E-04-7.29484334E-03
95 26 1.18891083E-02 2.15257420E-03 7.08745965E-03 5.57284461E-03 1.99714802E-03
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95 28-7.42297954E-04 2.39733759E-03 1.02097988E-04-7.15614493E-03-2.43791322E-04
95 29-2.22776221E-04 3.60693198E-06-8.22581627E-04 1.20310054E-03-7.64890140E-05
95 30 2.99849641E-04-1.90497327E-03-3.92733517E-03 4.97527636E-03-1.12332899E-04
95 31 6.27902907E-05-3.65830864E-04-5.19984121E-05 4.43155479E-04 9.87916773E-04
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95 39-4.33922645E-03 5.18663785E-03 2.92896548E-03 1.30787824E-02-1.52100791E-02
CANONFOK
-20.5500544947 -11.2695918584 -11.2134485613 -1.3685441194 >
-1.0143483486 -0.8542622916 -0.6947951310 -0.6290182719 >
-0.6099964091 -0.5472221350 -0.5289919441 -0.4809557218 >
-0.4420168562 0.0399676662 0.0581012228 0.0590473634 >
0.0684842505 0.0925316255 0.0952104658 0.1323693038 >
0.1367021294 0.1471593828 0.1667933912 0.1785399423 >
0.1849081944 0.1940190608 0.2016027167 0.2837877386 >
0.2891708095 0.2926412258 0.3030075843 0.3236608817 >
0.3320102289 0.3446062752 0.3559912796 0.3731439535 >
0.3955887377 0.4299108666 0.4626634208 0.4674445475 >
0.4766208903 0.4922534062 0.5221697517 0.5645798498 >
0.5936973093 0.6231713720 0.6533950416 0.6847502189 >
0.7038446059 0.7144494889 0.7710483453 0.7920248787 >
0.7971317308 0.8050232764 0.8197380075 0.8544394618 >
0.8686955716 0.9142402762 0.9288771854 0.9749353660 >
1.0164415211 1.0387966333 1.0666002687 1.0774415112 >
1.0896624343 1.1517785704 1.1975416353 1.2243238690 >
1.2452205256 1.2726906120 1.3045448292 1.3070200241 >
1.3289365448 1.3615170387 1.3745983748 1.3971634269 >
1.4009466018 1.4477585313 1.4593226678 1.4701752643 >
1.5071231869 1.5506859076 1.5698502999 1.5734743470 >
1.6264956385 1.6509726779 1.6583586770 1.7105583527 >
1.7788419483 1.8226903315 1.9263906340 1.9827582197 >
2.0306174669 2.0762014417 2.1709331167 2.2344514678 >
2.2798562114 2.4305278277 2.4704455184 2.4954462245 >
2.5113449317 2.5538343985 2.8811247280 3.0095637697 >
3.0445297310 3.0832177507 3.1346823334 3.2041124624 >
3.2129956301 3.2440136655 3.2946761242 3.3150143700 >
3.3785126071 3.4373558606 3.4605016877 3.4731954812 >
3.5045304030 3.5895977902 3.5960308760 3.6098135052 >
3.6254473151 3.6947445331 3.7258108734 3.7802948660 >
3.8588091034 3.9284163975 3.9548931428 4.0364524921 >
4.0970834751 4.1572206550 4.2208605566 4.3574309054 >
4.3629255075 4.4153291047 4.5528728918 4.6019072708 >
4.6491626664 4.6520153768 4.6851639400 4.7234590111 >
4.7751542025 4.8396970781 4.8894065552 4.9099365765 >
4.9303934090 5.0072806667 5.0178002664 5.2408853247 >
5.4261443894 5.6137673586 5.6597708528 5.8288914596 >
5.8928296353 6.0098200484 6.0651970589 6.0769601008 >
6.1087358490 6.1635306399 6.1919517752 6.3077661042 >
6.4185962638 6.5320364623 6.9985896160 7.4686865077 >
7.6264380917 7.6759143579 7.8197288610 7.9102663099 >
7.9214830551 8.2218165197 8.3423172503 8.4115191053 >
8.6797485717 8.9234893527 9.0820088913 9.5041391265 >
9.7699986616 10.1290880576 10.4040064531 10.4298626746 >
10.5909273664 10.6235382871 10.6521538276 15.1384145890 >
15.1888834768 15.2430397891 15.6785446423 15.9214087966 >
17.3618836093 17.4559008803 17.5683272919 19.7024209077 >
30.2336661652 30.3972894783 62.9426485971
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C 1.000000000 2.354290267
A02C 1.000000000 10.000000000
A03O 1.000000000 1.946598278
A04H 1.000000000 1.592647352
A05H 1.000000000 1.575209039
A06H 1.000000000 1.589015261
A07H 1.000000000 1.586914188
A08H 1.000000000 1.568590255
A09H 1.000000000 2.444295816
BO21 1.000000000 4.365134234
BO32 1.000000000 10.000000000
BO41 1.000000000 1.551080613
BO51 1.000000000 1.506352161
BO61 1.000000000 1.640639316
BO72 1.000000000 1.817721410
BO82 1.000000000 1.744289720
BO93 1.000000000 10.000000000
STOP
SCREEN (FROM VDWSCL= 0.700)
A01C 1.000000000 1.147660592
A02C 1.000000000 9.877471341
A03O 1.000000000 0.992186495
A04H 1.000000000 0.825480220
A05H 1.000000000 0.951709951
A06H 1.000000000 0.895010487
A07H 1.000000000 1.160605528
A08H 1.000000000 0.992964418
A09H 1.000000000 1.038928396
BO21 1.000000000 10.000000000
BO32 1.000000000 10.000000000
BO41 1.000000000 0.780385030
BO51 1.000000000 0.587873858
BO61 1.000000000 0.661786788
BO72 1.000000000 0.595653431
BO82 1.000000000 0.595431276
BO93 1.000000000 9.900340558
STOP
$END
|