/usr/share/psi/efpfrag/ammonia.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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Ammonia Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01N1 0.0000000000 0.0000000000 0.1315420949 14.0030700 7.0
A02H2 0.0000000000 1.7619805110 -0.6092304923 1.0078250 1.0
A03H3 1.5257647625 -0.8809902555 -0.6092304923 1.0078250 1.0
A04H4 -1.5257647625 -0.8809902555 -0.6092304923 1.0078250 1.0
BO21 0.0000000000 0.8809902555 -0.2388441987 0.0000000 0.0
BO31 0.7628823812 -0.4404951277 -0.2388441987 0.0000000 0.0
BO41 -0.7628823812 -0.4404951277 -0.2388441987 0.0000000 0.0
STOP
MONOPOLES
A01N1 -7.3372990772 7.00000
A02H2 -0.6743984124 1.00000
A03H3 -0.6744081468 1.00000
A04H4 -0.6744081468 1.00000
BO21 -0.1881049314 0.00000
BO31 -0.2256906428 0.00000
BO41 -0.2256906428 0.00000
STOP
DIPOLES
A01N1 0.0000000000 -0.0000303615 -0.2889840216
A02H2 0.0000000000 0.0551074811 -0.0139088916
A03H3 0.0477108469 -0.0275515417 -0.0139090343
A04H4 -0.0477108469 -0.0275515417 -0.0139090343
BO21 0.0000000000 -0.2073275007 0.0012601817
BO31 -0.1700059789 0.0871035390 0.0151570907
BO41 0.1700059790 0.0871035390 0.0151570907
STOP
QUADRUPOLES
A01N1 -4.4042167462 -4.4042204256 -5.8269242716 0.0000000000 >
0.0000000000 0.0000297412
A02H2 -0.3617223022 -0.3564046526 -0.3582026498 0.0000000000 >
0.0000000000 -0.0053316530
A03H3 -0.3577255758 -0.3603895131 -0.3582002414 -0.0023054127 >
-0.0046187897 0.0026664267
A04H4 -0.3577255758 -0.3603895131 -0.3582002414 0.0023054127 >
0.0046187897 0.0026664267
BO21 -0.0306409764 -0.0095533510 -0.0521230913 0.0000000000 >
0.0000000000 -0.0040350385
BO31 -0.0770436152 -0.1021735338 -0.1122037737 -0.0133412222 >
-0.0070360332 0.0081536331
BO41 -0.0770436152 -0.1021735338 -0.1122037737 0.0133412222 >
0.0070360332 0.0081536331
STOP
OCTUPOLES
A01N1 0.0000000000 -0.0707165410 -0.4628498526 0.0705309986 >
-0.1242767160 0.0000000000 -0.1242725410 0.0000000000 >
-0.0000442049 0.0000000000
A02H2 0.0000000000 0.0695227389 -0.0165305121 0.0280430622 >
-0.0060840475 0.0000000000 0.0012596608 0.0000000000 >
0.0244587840 0.0000000000
A03H3 0.0633445102 -0.0402329162 -0.0165294983 -0.0085414340 >
-0.0005756463 0.0211146462 -0.0042475501 0.0211734447 >
-0.0122274167 -0.0031802295
A04H4 -0.0633445102 -0.0402329162 -0.0165294983 -0.0085414340 >
-0.0005756463 -0.0211146462 -0.0042475501 -0.0211734447 >
-0.0122274167 0.0031802295
BO21 0.0000000001 -0.7439606935 -0.0409340905 -0.2563240788 >
-0.0242183573 0.0000000000 -0.0151413035 0.0000000000 >
-0.2465315859 0.0000000000
BO31 -0.6022159013 0.2926193951 0.0219196805 0.0977704958 >
0.0056049909 -0.2007388554 0.0064702574 -0.1982158770 >
0.0967682702 -0.0023705151
BO41 0.6022159013 0.2926193951 0.0219196805 0.0977704958 >
0.0056049909 0.2007388554 0.0064702574 0.1982158770 >
0.0967682702 0.0023705151
STOP
POLARIZABLE POINTS
CT1 -0.9087183194 -0.5246771771 -0.3434635418
3.7362047859 2.2442646815 1.7741157348 1.2922272276 >
1.1446717380 0.6609149586 1.2922115223 0.9676764875 >
0.5587653291
CT2 -0.0000000002 1.0493644765 -0.3434727415
1.4983408481 4.4830135616 1.7743699181 0.0000000043 >
0.0000000084 -1.3219739777 -0.0000000089 0.0000000019 >
-1.1175308361
CT3 0.9087183188 -0.5246771768 -0.3434635429
3.7362047902 2.2442646754 1.7741157412 -1.2922272097 >
-1.1446717506 0.6609149454 -1.2922115306 -0.9676764949 >
0.5587653293
CT4 0.0000000007 -0.0000044119 0.7740830479
2.9526702453 2.9529712118 7.0209122391 -0.0000000179 >
0.0000000050 -0.0001344046 0.0000000212 0.0000000055 >
-0.0001128639
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 0.002792I A.U.
3.7360471632 2.2442147801 1.7739175613 1.2921838231 >
1.1446935439 0.6609213637 1.2921687007 0.9673996093 >
0.5585615112
CT 2 -0.0000000002 1.0493644765 -0.3434727415
1.4982583603 4.4828860880 1.7741732757 0.0000000049 >
0.0000000081 -1.3220036799 -0.0000000087 0.0000000019 >
-1.1172560250
CT 3 0.9087183188 -0.5246771768 -0.3434635429
3.7360471683 2.2442147740 1.7739175677 -1.2921838056 >
-1.1446935571 0.6609213505 -1.2921687087 -0.9673996167 >
0.5585615113
CT 4 0.0000000007 -0.0000044119 0.7740830479
2.9529238799 2.9530793849 7.0210485705 -0.0000000178 >
0.0000000051 -0.0001439921 0.0000000214 0.0000000055 >
-0.0001721450
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 0.015107I A.U.
3.7337096618 2.2433391066 1.7729806846 1.2909176888 >
1.1436012871 0.6602907199 1.2909026553 0.9658307557 >
0.5576556169
CT 2 -0.0000000002 1.0493644765 -0.3434727415
1.4981136307 4.4798166378 1.7732360189 0.0000000049 >
0.0000000081 -1.3207420775 -0.0000000087 0.0000000019 >
-1.1154438567
CT 3 0.9087183188 -0.5246771768 -0.3434635429
3.7337096670 2.2433391005 1.7729806910 -1.2909176712 >
-1.1436013003 0.6602907068 -1.2909026633 -0.9658307631 >
0.5576556170
CT 4 0.0000000007 -0.0000044119 0.7740830479
2.9507107635 2.9508658961 7.0101378845 -0.0000000178 >
0.0000000051 -0.0001433910 0.0000000214 0.0000000055 >
-0.0001716077
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 0.039002I A.U.
3.7200755867 2.2382181762 1.7675415296 1.2835441801 >
1.1372384579 0.6566169681 1.2835296561 0.9567789346 >
0.5524288795
CT 2 -0.0000000002 1.0493644765 -0.3434727415
1.4972494611 4.4619199616 1.7677946690 0.0000000049 >
0.0000000081 -1.3133927502 -0.0000000087 0.0000000019 >
-1.1049881947
CT 3 0.9087183188 -0.5246771768 -0.3434635429
3.7200755918 2.2382181702 1.7675415359 -1.2835441627 >
-1.1372384710 0.6566169550 -1.2835296640 -0.9567789419 >
0.5524288796
CT 4 0.0000000007 -0.0000044119 0.7740830479
2.9378296101 2.9379825958 6.9471707880 -0.0000000177 >
0.0000000050 -0.0001399418 0.0000000213 0.0000000054 >
-0.0001685176
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 0.077996I A.U.
3.6729923677 2.2203594074 1.7490693293 1.2582318530 >
1.1153704031 0.6439908364 1.2582189822 0.9267508776 >
0.5350900254
CT 2 -0.0000000002 1.0493644765 -0.3434727415
1.4940036715 4.4002038963 1.7493151704 0.0000000048 >
0.0000000080 -1.2881343466 -0.0000000084 0.0000000018 >
-1.0703032701
CT 3 0.9087183188 -0.5246771768 -0.3434635429
3.6729923726 2.2203594016 1.7490693353 -1.2582318360 >
-1.1153704159 0.6439908235 -1.2582189899 -0.9267508845 >
0.5350900255
CT 4 0.0000000007 -0.0000044119 0.7740830479
2.8936989917 2.8938447564 6.7380926236 -0.0000000173 >
0.0000000049 -0.0001287649 0.0000000208 0.0000000052 >
-0.0001584023
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 0.138651I A.U.
3.5456373089 2.1707122894 1.7010682040 1.1909256506 >
1.0570255759 0.6103037153 1.1909165463 0.8537481151 >
0.4929370565
CT 2 -0.0000000002 1.0493644765 -0.3434727415
1.4832132205 4.2339405228 1.7012961671 0.0000000046 >
0.0000000076 -1.2207445937 -0.0000000079 0.0000000016 >
-0.9859800854
CT 3 0.9087183188 -0.5246771768 -0.3434635429
3.5456373133 2.1707122840 1.7010682095 -1.1909256347 >
-1.0570255881 0.6103037030 -1.1909165535 -0.8537481213 >
0.4929370566
CT 4 0.0000000007 -0.0000044119 0.7740830479
2.7769038394 2.7770314574 6.2285073409 -0.0000000163 >
0.0000000047 -0.0001033899 0.0000000195 0.0000000046 >
-0.0001347298
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 0.233223I A.U.
3.2540865498 2.0498300982 1.5975213276 1.0430996538 >
0.9278083869 0.5356960200 1.0430963964 0.7188317920 >
0.4150358411
CT 2 -0.0000000002 1.0493644765 -0.3434727415
1.4476737627 3.8569377957 1.5977155217 0.0000000041 >
0.0000000067 -1.0714985073 -0.0000000067 0.0000000011 >
-0.8301473303
CT 3 0.9087183188 -0.5246771768 -0.3434635429
3.2540865531 2.0498300939 1.5975213323 -1.0430996401 >
-0.9278083976 0.5356960091 -1.0430964027 -0.7188317967 >
0.4150358413
CT 4 0.0000000007 -0.0000044119 0.7740830479
2.5216377773 2.5217304803 5.2820222350 -0.0000000140 >
0.0000000041 -0.0000638790 0.0000000168 0.0000000037 >
-0.0000947936
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 0.385897I A.U.
2.6977600311 1.7918372686 1.4039418975 0.7846894131 >
0.6981832936 0.4031144440 0.7846913047 0.5298143590 >
0.3058997845
CT 2 -0.0000000002 1.0493644765 -0.3434727415
1.3388663295 3.1512416589 1.4040863194 0.0000000031 >
0.0000000052 -0.8062901277 -0.0000000047 0.0000000006 >
-0.6118382660
CT 3 0.9087183188 -0.5246771768 -0.3434635429
2.6977600327 1.7918372660 1.4039419009 -0.7846894034 >
-0.6981833019 0.4031144356 -0.7846913094 -0.5298143621 >
0.3058997850
CT 4 0.0000000007 -0.0000044119 0.7740830479
2.0677478120 2.0677937486 3.9494645800 -0.0000000102 >
0.0000000031 -0.0000259418 0.0000000121 0.0000000025 >
-0.0000485261
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 0.649114I A.U.
1.8692249907 1.3408539705 1.0830735844 0.4576566948 >
0.4021429208 0.2321865445 0.4576596099 0.3222574092 >
0.1860617455
CT 2 -0.0000000002 1.0493644765 -0.3434727415
1.0766794889 2.1336803781 1.0831593468 0.0000000019 >
0.0000000031 -0.4643908226 -0.0000000023 0.0000000000 >
-0.3721333939
CT 3 0.9087183188 -0.5246771768 -0.3434635429
1.8692249907 1.3408539699 1.0830735865 -0.4576566901 >
-0.4021429257 0.2321865397 -0.4576596130 -0.3222574108 >
0.1860617465
CT 4 0.0000000007 -0.0000044119 0.7740830479
1.4309992185 1.4310089748 2.4861282855 -0.0000000055 >
0.0000000018 -0.0000057337 0.0000000065 0.0000000016 >
-0.0000135758
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 1.153904I A.U.
0.9751789656 0.7605878917 0.6472611370 0.1858655826 >
0.1584895511 0.0915066181 0.1858662421 0.1457116813 >
0.0841289061
CT 2 -0.0000000002 1.0493644765 -0.3434727415
0.6533062887 1.0825559886 0.6472953901 0.0000000008 >
0.0000000012 -0.1830105175 -0.0000000006 -0.0000000002 >
-0.1682559742
CT 3 0.9087183188 -0.5246771768 -0.3434635429
0.9751789648 0.7605878922 0.6472611380 -0.1858655816 >
-0.1584895531 0.0915066164 -0.1858662437 -0.1457116818 >
0.0841289071
CT 4 0.0000000007 -0.0000044119 0.7740830479
0.7527308667 0.7527291183 1.2140857335 -0.0000000019 >
0.0000000008 -0.0000009296 0.0000000022 0.0000000008 >
-0.0000000522
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 2.307592I A.U.
0.3329567983 0.2785229187 0.2490066365 0.0471456655 >
0.0399524871 0.0230666467 0.0471451634 0.0420077215 >
0.0242534190
CT 2 -0.0000000002 1.0493644765 -0.3434727415
0.2513105537 0.3601841501 0.2490136673 0.0000000002 >
0.0000000003 -0.0461304242 -0.0000000001 -0.0000000002 >
-0.0485050456
CT 3 0.9087183188 -0.5246771768 -0.3434635429
0.3329567978 0.2785229191 0.2490066369 -0.0471456656 >
-0.0399524876 0.0230666463 -0.0471451640 -0.0420077216 >
0.0242534195
CT 4 0.0000000007 -0.0000044119 0.7740830479
0.2625569605 0.2625557972 0.4042634833 -0.0000000004 >
0.0000000002 -0.0000004348 0.0000000005 0.0000000003 >
0.0000006404
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W= 5.957643I A.U.
0.0586088326 0.0513479538 0.0472658719 0.0062885263 >
0.0054694237 0.0031576588 0.0062883436 0.0060990584 >
0.0035212541
CT 2 -0.0000000002 1.0493644765 -0.3434727415
0.0477179524 0.0622394774 0.0472664120 0.0000000000 >
0.0000000000 -0.0063149368 -0.0000000000 -0.0000000000 >
-0.0070423170
CT 3 0.9087183188 -0.5246771768 -0.3434635429
0.0586088325 0.0513479539 0.0472658720 -0.0062885263 >
-0.0054694238 0.0031576588 -0.0062883437 -0.0060990584 >
0.0035212542
CT 4 0.0000000007 -0.0000044119 0.7740830479
0.0483618613 0.0483616756 0.0723597565 -0.0000000001 >
0.0000000000 -0.0000001352 0.0000000001 0.0000000001 >
0.0000000542
CT 1 -0.9087183194 -0.5246771771 -0.3434635418 -- FOR W=32.239080I A.U.
0.0021295472 0.0018928224 0.0017555154 0.0002050207 >
0.0001795888 0.0001036800 0.0002050131 0.0002029441 >
0.0001171674
CT 2 -0.0000000002 1.0493644765 -0.3434727415
0.0017744683 0.0022479029 0.0017555246 0.0000000000 >
0.0000000000 -0.0002073513 -0.0000000000 -0.0000000000 >
-0.0002343328
CT 3 0.9087183188 -0.5246771768 -0.3434635429
0.0021295472 0.0018928224 0.0017555154 -0.0002050207 >
-0.0001795888 0.0001036800 -0.0002050131 -0.0002029441 >
0.0001171674
CT 4 0.0000000007 -0.0000044119 0.7740830479
0.0018150636 0.0018150562 0.0026848676 -0.0000000000 >
0.0000000000 -0.0000000053 0.0000000000 0.0000000000 >
0.0000000013
STOP
PROJECTION BASIS SET
A01N1 0.0000000000 0.0000000000 0.1315420949 5.0
S 6
1 6293.4800000000 0.99196821
2 949.0440000000 1.82323973
3 218.7760000000 2.97989064
4 63.6916000000 4.00000703
5 18.8282000000 3.88100769
6 2.7202300000 0.38676433
L 3
7 30.6331000000 1.03850116 3.93561562
8 7.0261400000 2.83479441 3.87099402
9 2.1120500000 -0.00320800 2.96727076
L 1
10 0.6840090000 0.53605142 0.88668091
L 1
11 0.2008780000 0.21385006 0.19169269
L 1
12 0.0639000000 0.09058071 0.04579480
D 1
13 3.6520000000 15.87955404
D 1
14 0.9130000000 1.40356754
D 1
15 0.2282500000 0.12405902
F 1
16 1.0000000000 1.47215809
A02H2 0.0000000000 1.7619805110 -0.6092304923 1.0
S 3
17 33.8650000000 0.25506932
18 5.0947900000 0.46010866
19 1.1587900000 0.67832145
S 1
20 0.3258400000 0.30737135
S 1
21 0.1027410000 0.12933556
S 1
22 0.0360000000 0.05890294
P 1
23 1.5000000000 2.36621477
P 1
24 0.3750000000 0.41829163
A03H3 1.5257647625 -0.8809902555 -0.6092304923 1.0
S 3
25 33.8650000000 0.25506932
26 5.0947900000 0.46010866
27 1.1587900000 0.67832145
S 1
28 0.3258400000 0.30737135
S 1
29 0.1027410000 0.12933556
S 1
30 0.0360000000 0.05890294
P 1
31 1.5000000000 2.36621477
P 1
32 0.3750000000 0.41829163
A04H4 -1.5257647625 -0.8809902555 -0.6092304923 1.0
S 3
33 33.8650000000 0.25506932
34 5.0947900000 0.46010866
35 1.1587900000 0.67832145
S 1
36 0.3258400000 0.30737135
S 1
37 0.1027410000 0.12933556
S 1
38 0.0360000000 0.05890294
P 1
39 1.5000000000 2.36621477
P 1
40 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 4 75
1 1 5.07206237E-02 8.86705609E-02 1.48878850E-01 8.59533031E-02 6.85986002E-02
1 2-2.28021715E-01 2.24407374E-01 1.29559241E-01 1.07158939E-01-1.53309124E-01
1 3 1.41765462E-01 8.18414868E-02 8.09694509E-02-1.46646393E-02 7.09293623E-03
1 4 4.09485295E-03 1.95203804E-02 2.64113909E-03 4.82598012E-03 4.05475681E-03
1 5-2.18519676E-03-2.33814558E-03-1.35002835E-03 2.23660711E-03 1.44113876E-02
1 6 9.55879597E-03-1.21783737E-02-1.76257408E-02-1.01770896E-02 1.96576526E-02
1 7 2.02359874E-02 1.06501674E-02-5.77418227E-04-9.88039845E-03-5.70376241E-03
1 8 4.78411282E-03 1.44620835E-03-7.21740501E-04 3.00043621E-03 3.24721487E-03
1 9 2.13993686E-03 2.40048944E-03-4.16932544E-04-2.40567238E-04 8.47778866E-04
1 10 1.17057911E-02 3.62087509E-02 2.80770556E-02 2.75438244E-03 4.41078891E-03
1 11 2.35235754E-03 2.21199210E-03 8.04893349E-03-4.70639250E-04 6.58822478E-03
1 12 1.17034388E-02 3.62103530E-02 2.80805345E-02 2.75611877E-03 4.24367830E-03
1 13 2.64361367E-03 2.21211964E-03 3.61856607E-03 7.20643424E-03 6.58899706E-03
1 14-1.91433368E-01-2.69773843E-01-7.93555692E-02-4.35115588E-04-1.14372728E-02
1 15-6.60445657E-03-5.08963374E-03-2.34182533E-02-1.35212460E-02-9.63261726E-03
2 1 5.07193172E-02 8.86675429E-02 7.52241152E-11-1.71905089E-01 6.85967845E-02
2 2-2.28011428E-01 1.11654181E-10-2.59115708E-01 1.07156188E-01-1.53337263E-01
2 3 9.44144641E-11-1.63693495E-01 8.09804382E-02-1.46727556E-02 3.86976473E-12
2 4-8.19004725E-03 1.95241848E-02 5.91769787E-03 1.54827661E-03 4.05400630E-03
2 5-1.10766064E-12-1.17600846E-12 2.69948058E-03 2.04985929E-02-3.85527736E-03
2 6 9.55664172E-03-6.17037009E-12-8.87625756E-12 2.03519056E-02 2.05259105E-02
2 7 1.93718928E-02 1.06509493E-02-6.08211190E-12-1.29573168E-11 1.14078687E-02
2 8 3.11283646E-12-6.84316265E-03-7.20332768E-04-7.05251590E-04 1.97687649E-03
2 9 1.39879827E-12 3.67214920E-03-6.97785830E-12 4.80973151E-04 4.42260375E-13
2 10-1.91423182E-01-2.69774431E-01-7.93657364E-02-4.33632498E-04 2.24254090E-12
2 11 1.32059100E-02-5.08834861E-03 3.93489591E-12 2.70430901E-02-9.63231417E-03
2 12 1.17057441E-02 3.62147273E-02 2.80796593E-02 2.75553844E-03-1.68320167E-04
2 13-4.99652183E-03 2.21248332E-03-4.43402935E-03-6.73538849E-03 6.58925338E-03
2 14 1.17057440E-02 3.62147272E-02 2.80796592E-02 2.75553843E-03 1.68320164E-04
2 15-4.99652184E-03 2.21248332E-03 4.43402934E-03-6.73538849E-03 6.58925338E-03
3 1 5.07206237E-02 8.86705608E-02-1.48878850E-01 8.59533030E-02 6.85986007E-02
3 2-2.28021715E-01-2.24407374E-01 1.29559240E-01 1.07158940E-01-1.53309123E-01
3 3-1.41765462E-01 8.18414867E-02 8.09694516E-02-1.46646392E-02-7.09293623E-03
3 4 4.09485295E-03 1.95203806E-02 2.64113909E-03 4.82598012E-03 4.05475681E-03
3 5 2.18519676E-03 2.33814558E-03-1.35002835E-03 2.23660710E-03 1.44113876E-02
3 6 9.55879592E-03 1.21783737E-02 1.76257407E-02-1.01770896E-02 1.96576526E-02
3 7 2.02359874E-02 1.06501673E-02 5.77418215E-04 9.88039843E-03-5.70376240E-03
3 8-4.78411282E-03 1.44620835E-03-7.21740491E-04 3.00043621E-03 3.24721488E-03
3 9-2.13993686E-03 2.40048945E-03 4.16932550E-04-2.40567226E-04-8.47778866E-04
3 10 1.17057910E-02 3.62087507E-02 2.80770555E-02 2.75438243E-03-4.41078891E-03
3 11 2.35235755E-03 2.21199211E-03-8.04893348E-03-4.70639209E-04 6.58822481E-03
3 12-1.91433368E-01-2.69773843E-01-7.93555692E-02-4.35115584E-04 1.14372728E-02
3 13-6.60445657E-03-5.08963372E-03 2.34182533E-02-1.35212461E-02-9.63261723E-03
3 14 1.17034387E-02 3.62103528E-02 2.80805344E-02 2.75611876E-03-4.24367830E-03
3 15 2.64361366E-03 2.21211965E-03-3.61856610E-03 7.20643422E-03 6.58899709E-03
4 1-6.85784533E-02-1.22902065E-01 2.82493102E-10 5.68354473E-07 2.21916472E-01
4 2 3.24045163E-01 4.25806303E-10 2.84895466E-07 3.21960312E-01 5.01215978E-01
4 3 2.41913568E-10-6.04775320E-06 3.21927903E-01 5.02588533E-02 1.34586119E-11
4 4 8.12993592E-07 8.76132835E-02-5.09476599E-03-5.09486359E-03-6.03392865E-03
4 5-4.14634434E-12-4.43656069E-12-1.31624804E-07-8.46497903E-03-8.46500669E-03
4 6-3.18815646E-02-2.31080936E-11-3.34443105E-11-6.91031507E-07-2.51773187E-02
4 7-2.51751890E-02-6.02717147E-02 2.56863351E-12-1.37197463E-11 9.65445811E-07
4 8 9.07766164E-12 2.45157684E-03 5.32981671E-03-3.29078402E-03 5.41215142E-03
4 9 4.06044367E-12 5.41266329E-03-7.90656527E-13 1.76017716E-07 1.60863374E-12
4 10-9.07285641E-03-5.87035776E-02-1.52535621E-02-3.62199558E-03 8.36933723E-12
4 11 1.19286919E-03 7.76095071E-03 1.52726161E-11 1.45322706E-02 1.28802239E-02
4 12-9.07367853E-03-5.87117940E-02-1.52473765E-02-3.61855091E-03 1.03367576E-03
4 13-5.96929244E-04 7.76142412E-03 1.25878264E-02-7.26662931E-03 1.28804113E-02
4 14-9.07367892E-03-5.87117946E-02-1.52473768E-02-3.61855091E-03-1.03367577E-03
4 15-5.96929262E-04 7.76142411E-03-1.25878264E-02-7.26662935E-03 1.28804112E-02
FOCK MATRIX ELEMENTS
-0.7718108551 -0.1436202394 -0.7717780009 -0.1436377572 >
-0.1436202393 -0.7718108549 0.1335341013 0.1335344836 >
0.1335341017 -0.5172237720
LMO CENTROIDS
CT1 -0.9087183194 -0.5246771771 -0.3434635418
CT2 -0.0000000002 1.0493644765 -0.3434727415
CT3 0.9087183188 -0.5246771768 -0.3434635429
CT4 0.0000000007 -0.0000044119 0.7740830479
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01N1 1.000000000 1.630534850
A02H2 1.000000000 2.647968451
A03H3 1.000000000 2.647968451
A04H4 1.000000000 2.647968451
BO21 1.000000000 10.000000000
BO31 1.000000000 10.000000000
BO41 1.000000000 10.000000000
STOP
$END
|