/usr/share/psi/efpfrag/methane.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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Methane Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01C1 0.0000000000 0.0000000000 0.0000000000 12.0000000 6.0
A02H2 1.1842912765 1.1842912765 1.1842912765 1.0078250 1.0
A03H3 -1.1842912765 -1.1842912765 1.1842912765 1.0078250 1.0
A04H4 -1.1842912765 1.1842912765 -1.1842912765 1.0078250 1.0
A05H5 1.1842912765 -1.1842912765 -1.1842912765 1.0078250 1.0
BO21 0.5921456383 0.5921456383 0.5921456383 0.0000000 0.0
BO31 -0.5921456383 -0.5921456383 0.5921456383 0.0000000 0.0
BO41 -0.5921456383 0.5921456383 -0.5921456383 0.0000000 0.0
BO51 0.5921456383 -0.5921456383 -0.5921456383 0.0000000 0.0
STOP
MONOPOLES
A01C1 -5.7109609188 6.00000
A02H2 -0.7602829947 1.00000
A03H3 -0.7602829947 1.00000
A04H4 -0.7602829947 1.00000
A05H5 -0.7602829947 1.00000
BO21 -0.3119767756 0.00000
BO31 -0.3119767756 0.00000
BO41 -0.3119767756 0.00000
BO51 -0.3119767756 0.00000
STOP
DIPOLES
A01C1 0.0000000000 0.0000000000 0.0000000000
A02H2 0.0213923110 0.0213923110 0.0213923110
A03H3 -0.0213923110 -0.0213923110 0.0213923110
A04H4 -0.0213923110 0.0213923110 -0.0213923110
A05H5 0.0213923110 -0.0213923110 -0.0213923110
BO21 -0.1505522846 -0.1505522846 -0.1505522846
BO31 0.1505522846 0.1505522846 -0.1505522846
BO41 0.1505522846 -0.1505522846 0.1505522846
BO51 -0.1505522846 0.1505522846 0.1505522846
STOP
QUADRUPOLES
A01C1 -3.8838970666 -3.8838970666 -3.8838970666 0.0000000000 >
0.0000000000 0.0000000000
A02H2 -0.4826698646 -0.4826698646 -0.4826698646 0.0033194990 >
0.0033194990 0.0033194990
A03H3 -0.4826698646 -0.4826698646 -0.4826698646 0.0033194990 >
-0.0033194990 -0.0033194990
A04H4 -0.4826698646 -0.4826698646 -0.4826698646 -0.0033194990 >
0.0033194990 -0.0033194990
A05H5 -0.4826698646 -0.4826698646 -0.4826698646 -0.0033194990 >
-0.0033194990 0.0033194990
BO21 -0.2215925127 -0.2215925127 -0.2215925127 -0.0040127713 >
-0.0040127713 -0.0040127713
BO31 -0.2215925127 -0.2215925127 -0.2215925127 -0.0040127713 >
0.0040127713 0.0040127713
BO41 -0.2215925127 -0.2215925127 -0.2215925127 0.0040127713 >
-0.0040127713 0.0040127713
BO51 -0.2215925127 -0.2215925127 -0.2215925127 0.0040127713 >
0.0040127713 -0.0040127713
STOP
OCTUPOLES
A01C1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 -0.1597424678
A02H2 0.0100288520 0.0100288520 0.0100288520 0.0014250544 >
0.0014250544 0.0014250544 0.0014250544 0.0014250544 >
0.0014250544 -0.0028751836
A03H3 -0.0100288520 -0.0100288520 0.0100288520 -0.0014250544 >
0.0014250544 -0.0014250544 0.0014250544 -0.0014250544 >
-0.0014250544 -0.0028751836
A04H4 -0.0100288520 0.0100288520 -0.0100288520 0.0014250544 >
-0.0014250544 -0.0014250544 -0.0014250544 -0.0014250544 >
0.0014250544 -0.0028751836
A05H5 0.0100288520 -0.0100288520 -0.0100288520 -0.0014250544 >
-0.0014250544 0.0014250544 -0.0014250544 0.0014250544 >
-0.0014250544 -0.0028751836
BO21 -0.5571516912 -0.5571516912 -0.5571516912 -0.1883742019 >
-0.1883742019 -0.1883742019 -0.1883742019 -0.1883742019 >
-0.1883742019 0.0082548985
BO31 0.5571516912 0.5571516912 -0.5571516912 0.1883742019 >
-0.1883742019 0.1883742019 -0.1883742019 0.1883742019 >
0.1883742019 0.0082548985
BO41 0.5571516912 -0.5571516912 0.5571516912 -0.1883742019 >
0.1883742019 0.1883742019 0.1883742019 0.1883742019 >
-0.1883742019 0.0082548985
BO51 -0.5571516912 0.5571516912 0.5571516912 0.1883742019 >
0.1883742019 -0.1883742019 0.1883742019 -0.1883742019 >
0.1883742019 0.0082548985
STOP
POLARIZABLE POINTS
CT1 0.8022207637 -0.8022207645 -0.8022207646
3.8981407416 3.8981988375 3.8982091605 -1.3414855999 >
-1.3413517429 1.3413911494 -1.3414903856 -1.3414757871 >
1.3413581752
CT2 -0.8022207622 0.8022207695 -0.8022207641
3.8981509244 3.8981302763 3.8979964673 -1.3413279531 >
1.3413644878 -1.3413219845 -1.3413727719 1.3412197171 >
-1.3412635982
CT3 -0.8022207664 -0.8022207641 0.8022207639
3.8981066282 3.8979992833 3.8980991755 1.3412724026 >
-1.3412921752 -1.3412823370 1.3411151377 -1.3413220295 >
-1.3413382979
CT4 0.8022207650 0.8022207592 0.8022207648
3.8980093636 3.8981201570 3.8981255567 1.3412101769 >
1.3412717663 1.3412697487 1.3412682323 1.3412847363 >
1.3413028544
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 0.002792I A.U.
3.8980533825 3.8980533865 3.8980533870 -1.3412466653 >
-1.3412466658 1.3412466712 -1.3412466653 -1.3412466658 >
1.3412466713
CT 2 -0.8022207622 0.8022207695 -0.8022207641
3.8980533545 3.8980533930 3.8980533644 -1.3412466689 >
1.3412466324 -1.3412466815 -1.3412466689 1.3412466323 >
-1.3412466814
CT 3 -0.8022207664 -0.8022207641 0.8022207639
3.8980533856 3.8980533736 3.8980533721 1.3412466701 >
-1.3412466684 -1.3412466529 1.3412466702 -1.3412466685 >
-1.3412466529
CT 4 0.8022207650 0.8022207592 0.8022207648
3.8980534155 3.8980533849 3.8980534143 1.3412466642 >
1.3412467019 1.3412466629 1.3412466642 1.3412467019 >
1.3412466629
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 0.015107I A.U.
3.8954245468 3.8954245508 3.8954245508 -1.3397546408 >
-1.3397546412 1.3397546464 -1.3397546404 -1.3397546406 >
1.3397546462
CT 2 -0.8022207622 0.8022207695 -0.8022207641
3.8954245190 3.8954245574 3.8954245295 -1.3397546442 >
1.3397546079 -1.3397546566 -1.3397546442 1.3397546083 >
-1.3397546572
CT 3 -0.8022207664 -0.8022207641 0.8022207639
3.8954245501 3.8954245382 3.8954245366 1.3397546455 >
-1.3397546439 -1.3397546284 1.3397546456 -1.3397546440 >
-1.3397546284
CT 4 0.8022207650 0.8022207592 0.8022207648
3.8954245799 3.8954245493 3.8954245788 1.3397546397 >
1.3397546772 1.3397546382 1.3397546395 1.3397546769 >
1.3397546382
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 0.039002I A.U.
3.8800968866 3.8800968910 3.8800968911 -1.3310706064 >
-1.3310706066 1.3310706123 -1.3310706064 -1.3310706067 >
1.3310706120
CT 2 -0.8022207622 0.8022207695 -0.8022207641
3.8800968593 3.8800968976 3.8800968693 -1.3310706098 >
1.3310705736 -1.3310706222 -1.3310706100 1.3310705742 >
-1.3310706226
CT 3 -0.8022207664 -0.8022207641 0.8022207639
3.8800968902 3.8800968780 3.8800968768 1.3310706110 >
-1.3310706096 -1.3310705943 1.3310706112 -1.3310706095 >
-1.3310705941
CT 4 0.8022207650 0.8022207592 0.8022207648
3.8800969199 3.8800968895 3.8800969187 1.3310706056 >
1.3310706429 1.3310706040 1.3310706054 1.3310706424 >
1.3310706041
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 0.077996I A.U.
3.8272389618 3.8272389661 3.8272389664 -1.3013247872 >
-1.3013247873 1.3013247928 -1.3013247869 -1.3013247874 >
1.3013247925
CT 2 -0.8022207622 0.8022207695 -0.8022207641
3.8272389348 3.8272389723 3.8272389441 -1.3013247899 >
1.3013247547 -1.3013248022 -1.3013247901 1.3013247548 >
-1.3013248024
CT 3 -0.8022207664 -0.8022207641 0.8022207639
3.8272389651 3.8272389529 3.8272389520 1.3013247913 >
-1.3013247898 -1.3013247748 1.3013247912 -1.3013247897 >
-1.3013247747
CT 4 0.8022207650 0.8022207592 0.8022207648
3.8272389940 3.8272389644 3.8272389932 1.3013247857 >
1.3013248222 1.3013247844 1.3013247858 1.3013248222 >
1.3013247846
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 0.138651I A.U.
3.6848155721 3.6848155764 3.6848155765 -1.2227376783 >
-1.2227376782 1.2227376835 -1.2227376779 -1.2227376781 >
1.2227376830
CT 2 -0.8022207622 0.8022207695 -0.8022207641
3.6848155465 3.6848155823 3.6848155553 -1.2227376803 >
1.2227376472 -1.2227376921 -1.2227376807 1.2227376472 >
-1.2227376924
CT 3 -0.8022207664 -0.8022207641 0.8022207639
3.6848155753 3.6848155634 3.6848155627 1.2227376818 >
-1.2227376805 -1.2227376663 1.2227376817 -1.2227376804 >
-1.2227376661
CT 4 0.8022207650 0.8022207592 0.8022207648
3.6848156029 3.6848155748 3.6848156023 1.2227376766 >
1.2227377111 1.2227376752 1.2227376768 1.2227377113 >
1.2227376754
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 0.233223I A.U.
3.3615077209 3.3615077244 3.3615077247 -1.0528827734 >
-1.0528827737 1.0528827782 -1.0528827733 -1.0528827737 >
1.0528827780
CT 2 -0.8022207622 0.8022207695 -0.8022207641
3.3615076974 3.3615077297 3.3615077056 -1.0528827760 >
1.0528827464 -1.0528827863 -1.0528827761 1.0528827465 >
-1.0528827864
CT 3 -0.8022207664 -0.8022207641 0.8022207639
3.3615077236 3.3615077132 3.3615077123 1.0528827771 >
-1.0528827758 -1.0528827632 1.0528827771 -1.0528827758 >
-1.0528827632
CT 4 0.8022207650 0.8022207592 0.8022207648
3.3615077489 3.3615077233 3.3615077481 1.0528827724 >
1.0528828030 1.0528827713 1.0528827724 1.0528828029 >
1.0528827714
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 0.385897I A.U.
2.7532557170 2.7532557199 2.7532557201 -0.7658449270 >
-0.7658449272 0.7658449307 -0.7658449269 -0.7658449272 >
0.7658449305
CT 2 -0.8022207622 0.8022207695 -0.8022207641
2.7532556979 2.7532557241 2.7532557045 -0.7658449289 >
0.7658449063 -0.7658449368 -0.7658449290 0.7658449063 >
-0.7658449369
CT 3 -0.8022207664 -0.8022207641 0.8022207639
2.7532557191 2.7532557107 2.7532557099 0.7658449297 >
-0.7658449288 -0.7658449191 0.7658449298 -0.7658449287 >
-0.7658449192
CT 4 0.8022207650 0.8022207592 0.8022207648
2.7532557396 2.7532557189 2.7532557390 0.7658449262 >
0.7658449496 0.7658449252 0.7658449262 0.7658449496 >
0.7658449254
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 0.649114I A.U.
1.8660890477 1.8660890497 1.8660890499 -0.4230422891 >
-0.4230422892 0.4230422913 -0.4230422890 -0.4230422892 >
0.4230422913
CT 2 -0.8022207622 0.8022207695 -0.8022207641
1.8660890348 1.8660890529 1.8660890394 -0.4230422904 >
0.4230422764 -0.4230422952 -0.4230422904 0.4230422764 >
-0.4230422952
CT 3 -0.8022207664 -0.8022207641 0.8022207639
1.8660890493 1.8660890436 1.8660890430 0.4230422908 >
-0.4230422902 -0.4230422842 0.4230422908 -0.4230422902 >
-0.4230422843
CT 4 0.8022207650 0.8022207592 0.8022207648
1.8660890630 1.8660890487 1.8660890625 0.4230422886 >
0.4230423031 0.4230422881 0.4230422886 0.4230423031 >
0.4230422881
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 1.153904I A.U.
0.9442663951 0.9442663962 0.9442663963 -0.1599608322 >
-0.1599608323 0.1599608332 -0.1599608322 -0.1599608323 >
0.1599608332
CT 2 -0.8022207622 0.8022207695 -0.8022207641
0.9442663886 0.9442663981 0.9442663911 -0.1599608328 >
0.1599608264 -0.1599608350 -0.1599608328 0.1599608264 >
-0.1599608350
CT 3 -0.8022207664 -0.8022207641 0.8022207639
0.9442663961 0.9442663931 0.9442663928 0.1599608330 >
-0.1599608327 -0.1599608300 0.1599608330 -0.1599608327 >
-0.1599608300
CT 4 0.8022207650 0.8022207592 0.8022207648
0.9442664028 0.9442663953 0.9442664025 0.1599608320 >
0.1599608385 0.1599608317 0.1599608320 0.1599608386 >
0.1599608317
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 2.307592I A.U.
0.3151460934 0.3151460938 0.3151460938 -0.0376000266 >
-0.0376000266 0.0376000269 -0.0376000266 -0.0376000266 >
0.0376000269
CT 2 -0.8022207622 0.8022207695 -0.8022207641
0.3151460913 0.3151460946 0.3151460921 -0.0376000267 >
0.0376000248 -0.0376000274 -0.0376000267 0.0376000248 >
-0.0376000274
CT 3 -0.8022207664 -0.8022207641 0.8022207639
0.3151460938 0.3151460928 0.3151460927 0.0376000268 >
-0.0376000267 -0.0376000259 0.0376000268 -0.0376000267 >
-0.0376000259
CT 4 0.8022207650 0.8022207592 0.8022207648
0.3151460959 0.3151460933 0.3151460958 0.0376000265 >
0.0376000285 0.0376000264 0.0376000265 0.0376000285 >
0.0376000264
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W= 5.957643I A.U.
0.0546164493 0.0546164493 0.0546164493 -0.0048207871 >
-0.0048207871 0.0048207872 -0.0048207871 -0.0048207871 >
0.0048207872
CT 2 -0.8022207622 0.8022207695 -0.8022207641
0.0546164489 0.0546164495 0.0546164490 -0.0048207872 >
0.0048207869 -0.0048207873 -0.0048207872 0.0048207869 >
-0.0048207873
CT 3 -0.8022207664 -0.8022207641 0.8022207639
0.0546164493 0.0546164492 0.0546164491 0.0048207872 >
-0.0048207872 -0.0048207870 0.0048207872 -0.0048207872 >
-0.0048207870
CT 4 0.8022207650 0.8022207592 0.8022207648
0.0546164497 0.0546164492 0.0546164496 0.0048207871 >
0.0048207875 0.0048207871 0.0048207871 0.0048207875 >
0.0048207871
CT 1 0.8022207637 -0.8022207645 -0.8022207646 -- FOR W=32.239080I A.U.
0.0019554333 0.0019554333 0.0019554333 -0.0001561156 >
-0.0001561156 0.0001561156 -0.0001561156 -0.0001561156 >
0.0001561156
CT 2 -0.8022207622 0.8022207695 -0.8022207641
0.0019554333 0.0019554333 0.0019554333 -0.0001561156 >
0.0001561156 -0.0001561156 -0.0001561156 0.0001561156 >
-0.0001561156
CT 3 -0.8022207664 -0.8022207641 0.8022207639
0.0019554333 0.0019554333 0.0019554333 0.0001561156 >
-0.0001561156 -0.0001561156 0.0001561156 -0.0001561156 >
-0.0001561156
CT 4 0.8022207650 0.8022207592 0.8022207648
0.0019554333 0.0019554333 0.0019554333 0.0001561156 >
0.0001561157 0.0001561156 0.0001561156 0.0001561157 >
0.0001561156
STOP
PROJECTION BASIS SET
A01C1 0.0000000000 0.0000000000 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
A02H2 1.1842912765 1.1842912765 1.1842912765 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 -1.1842912765 -1.1842912765 1.1842912765 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 -1.1842912765 1.1842912765 -1.1842912765 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
A05H5 1.1842912765 -1.1842912765 -1.1842912765 1.0
S 3
41 33.8650000000 0.25506932
42 5.0947900000 0.46010866
43 1.1587900000 0.67832145
S 1
44 0.3258400000 0.30737135
S 1
45 0.1027410000 0.12933556
S 1
46 0.0360000000 0.05890294
P 1
47 1.5000000000 2.36621477
P 1
48 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 4 85
1 1-5.08348632E-02-8.99643013E-02 9.66099475E-02-9.66099478E-02-9.66099479E-02
1 2 2.22542176E-01 1.42923904E-01-1.42923904E-01-1.42923904E-01 1.61210546E-01
1 3 1.06589327E-01-1.06589328E-01-1.06589328E-01 8.78909517E-03 1.50024397E-03
1 4-1.50024398E-03-1.50024398E-03-4.51668964E-03-4.51668964E-03-4.51668964E-03
1 5-3.12616415E-03-3.12616415E-03 3.12616414E-03-9.27318657E-03-9.27318657E-03
1 6-9.27318657E-03-1.49083926E-02-1.49083926E-02 1.49083925E-02-1.66586472E-02
1 7-1.66586472E-02-1.66586472E-02-1.07514274E-02-1.07514274E-02 1.07514274E-02
1 8 2.42641793E-03-2.42641794E-03-2.42641794E-03-2.05074722E-03-2.05074722E-03
1 9 2.05074721E-03-2.05074722E-03 2.05074721E-03-2.05074722E-03 4.27238849E-03
1 10-9.03830665E-03-2.53045025E-02-1.18240893E-02-7.40168805E-03 2.99835303E-03
1 11-1.95676046E-03-1.95676046E-03 5.87408198E-03-4.16956983E-03-4.16956984E-03
1 12-9.03830629E-03-2.53045020E-02-1.18240891E-02-7.40168801E-03 1.95676047E-03
1 13-2.99835302E-03-1.95676048E-03 4.16956984E-03-5.87408197E-03-4.16956986E-03
1 14-9.03830626E-03-2.53045019E-02-1.18240891E-02-7.40168800E-03 1.95676047E-03
1 15-1.95676048E-03-2.99835302E-03 4.16956984E-03-4.16956986E-03-5.87408197E-03
1 16 1.92549723E-01 2.73505203E-01 8.91183953E-02 1.54253605E-02-7.32758710E-03
1 17 7.32758710E-03 7.32758709E-03-8.22257310E-03 8.22257308E-03 8.22257308E-03
2 1 5.08348635E-02 8.99643019E-02 9.66099462E-02-9.66099493E-02 9.66099470E-02
2 2-2.22542177E-01 1.42923902E-01-1.42923906E-01 1.42923903E-01-1.61210547E-01
2 3 1.06589326E-01-1.06589329E-01 1.06589327E-01-8.78909523E-03 1.50024395E-03
2 4-1.50024400E-03 1.50024396E-03 4.51668966E-03 4.51668966E-03 4.51668966E-03
2 5 3.12616412E-03-3.12616420E-03 3.12616410E-03 9.27318663E-03 9.27318663E-03
2 6 9.27318663E-03 1.49083924E-02-1.49083928E-02 1.49083923E-02 1.66586473E-02
2 7 1.66586473E-02 1.66586473E-02 1.07514274E-02-1.07514276E-02 1.07514273E-02
2 8 2.42641790E-03-2.42641798E-03 2.42641792E-03-2.05074725E-03 2.05074720E-03
2 9 2.05074718E-03 2.05074720E-03 2.05074718E-03-2.05074725E-03-4.27238852E-03
2 10 9.03830415E-03 2.53044989E-02 1.18240881E-02 7.40168781E-03 1.95676054E-03
2 11-2.99835295E-03 1.95676056E-03 4.16956992E-03-5.87408190E-03 4.16956997E-03
2 12 9.03830736E-03 2.53045036E-02 1.18240897E-02 7.40168817E-03 2.99835304E-03
2 13-1.95676046E-03 1.95676040E-03 5.87408196E-03-4.16956986E-03 4.16956974E-03
2 14-1.92549723E-01-2.73505203E-01-8.91183952E-02-1.54253605E-02-7.32758713E-03
2 15 7.32758705E-03-7.32758711E-03-8.22257316E-03 8.22257300E-03-8.22257312E-03
2 16 9.03830654E-03 2.53045024E-02 1.18240893E-02 7.40168808E-03 1.95676042E-03
2 17-1.95676050E-03 2.99835302E-03 4.16956976E-03-4.16956992E-03 5.87408195E-03
3 1 5.08348634E-02 8.99643016E-02 9.66099483E-02 9.66099473E-02-9.66099472E-02
3 2-2.22542176E-01 1.42923905E-01 1.42923903E-01-1.42923903E-01-1.61210547E-01
3 3 1.06589328E-01 1.06589327E-01-1.06589327E-01-8.78909520E-03 1.50024398E-03
3 4 1.50024397E-03-1.50024397E-03 4.51668965E-03 4.51668965E-03 4.51668965E-03
3 5-3.12616413E-03 3.12616413E-03 3.12616417E-03 9.27318661E-03 9.27318661E-03
3 6 9.27318661E-03-1.49083925E-02 1.49083925E-02 1.49083926E-02 1.66586473E-02
3 7 1.66586473E-02 1.66586473E-02-1.07514274E-02 1.07514274E-02 1.07514275E-02
3 8 2.42641795E-03 2.42641793E-03-2.42641792E-03 2.05074721E-03-2.05074720E-03
3 9 2.05074723E-03-2.05074720E-03 2.05074723E-03 2.05074721E-03-4.27238851E-03
3 10 9.03830659E-03 2.53045025E-02 1.18240893E-02 7.40168806E-03 1.95676047E-03
3 11 1.95676045E-03-2.99835302E-03 4.16956986E-03 4.16956981E-03-5.87408196E-03
3 12-1.92549723E-01-2.73505203E-01-8.91183952E-02-1.54253605E-02-7.32758708E-03
3 13-7.32758711E-03 7.32758711E-03-8.22257305E-03-8.22257311E-03 8.22257311E-03
3 14 9.03830547E-03 2.53045008E-02 1.18240887E-02 7.40168794E-03 2.99835299E-03
3 15 1.95676050E-03-1.95676050E-03 5.87408194E-03 4.16956989E-03-4.16956988E-03
3 16 9.03830649E-03 2.53045023E-02 1.18240892E-02 7.40168805E-03 1.95676048E-03
3 17 2.99835302E-03-1.95676045E-03 4.16956987E-03 5.87408196E-03-4.16956981E-03
4 1 5.08348627E-02 8.99643005E-02-9.66099489E-02-9.66099464E-02-9.66099488E-02
4 2-2.22542174E-01-1.42923906E-01-1.42923902E-01-1.42923905E-01-1.61210545E-01
4 3-1.06589329E-01-1.06589326E-01-1.06589329E-01-8.78909509E-03-1.50024399E-03
4 4-1.50024395E-03-1.50024399E-03 4.51668960E-03 4.51668960E-03 4.51668960E-03
4 5-3.12616418E-03-3.12616410E-03-3.12616418E-03 9.27318649E-03 9.27318649E-03
4 6 9.27318649E-03-1.49083927E-02-1.49083923E-02-1.49083927E-02 1.66586471E-02
4 7 1.66586471E-02 1.66586471E-02-1.07514275E-02-1.07514273E-02-1.07514276E-02
4 8-2.42641797E-03-2.42641790E-03-2.42641796E-03-2.05074719E-03-2.05074724E-03
4 9-2.05074724E-03-2.05074724E-03-2.05074724E-03-2.05074719E-03-4.27238845E-03
4 10-1.92549723E-01-2.73505204E-01-8.91183954E-02-1.54253606E-02 7.32758707E-03
4 11 7.32758714E-03 7.32758708E-03 8.22257304E-03 8.22257316E-03 8.22257304E-03
4 12 9.03830610E-03 2.53045016E-02 1.18240889E-02 7.40168793E-03-1.95676051E-03
4 13-1.95676045E-03-2.99835304E-03-4.16956993E-03-4.16956980E-03-5.87408200E-03
4 14 9.03830857E-03 2.53045053E-02 1.18240902E-02 7.40168821E-03-1.95676039E-03
4 15-2.99835310E-03-1.95676038E-03-4.16956975E-03-5.87408205E-03-4.16956975E-03
4 16 9.03830602E-03 2.53045015E-02 1.18240889E-02 7.40168792E-03-2.99835304E-03
4 17-1.95676045E-03-1.95676051E-03-5.87408200E-03-4.16956981E-03-4.16956993E-03
FOCK MATRIX ELEMENTS
-0.6454360099 0.0996144790 -0.6454360112 0.0996144788 >
-0.0996144794 -0.6454360106 0.0996144775 -0.0996144782 >
-0.0996144779 -0.6454360082
LMO CENTROIDS
CT1 0.8022207637 -0.8022207645 -0.8022207646
CT2 -0.8022207622 0.8022207695 -0.8022207641
CT3 -0.8022207664 -0.8022207641 0.8022207639
CT4 0.8022207650 0.8022207592 0.8022207648
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01C1 1.000000000 1.912062888
A02H2 1.000000000 1.717690309
A03H3 1.000000000 1.717690309
A04H4 1.000000000 1.717690309
A05H5 1.000000000 1.717690309
BO21 1.000000000 1.546231575
BO31 1.000000000 1.546231575
BO41 1.000000000 1.546231575
BO51 1.000000000 1.546231575
STOP
$END
|