psi4-data 1:0.3-5 / usr / share / psi / efpfrag / h2.efp

This file is indexed.

/usr/share/psi/efpfrag/h2.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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          RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS...
          FRAGNAMEEFP GENERATED AT Wed Jul 18 15:25:29 2012
 $H2
EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX
 COORDINATES (BOHR)
A01H1     -0.6937412140   0.0000000000   0.0000000000   1.0078250  1.0
A02H2      0.6937412140   0.0000000000   0.0000000000   1.0078250  1.0
 STOP
 MONOPOLES 
A01H1     -1.0000000000   1.00000
A02H2     -1.0000000000   1.00000
 STOP
 DIPOLES 
A01H1      -0.2614265266    0.0000000000    0.0000000000
A02H2       0.2614265266    0.0000000000    0.0000000000
 STOP
 QUADRUPOLES 
A01H1      -0.9026975114   -0.7715623916   -0.7715623916    0.0000000000 >
            0.0000000000    0.0000000000
A02H2      -0.9026975114   -0.7715623916   -0.7715623916    0.0000000000 >
            0.0000000000    0.0000000000
 STOP
 OCTUPOLES  
A01H1      -0.7573718396    0.0000000000    0.0000000000    0.0000000000 >
            0.0000000000   -0.2244638510    0.0000000000   -0.2244638510 >
            0.0000000000    0.0000000000
A02H2       0.7573718396    0.0000000000    0.0000000000    0.0000000000 >
            0.0000000000    0.2244638510    0.0000000000    0.2244638510 >
            0.0000000000    0.0000000000
 STOP
 POLARIZABLE POINTS
CT1   0.0000000000   0.0000000000   0.0000000000
    6.4398938972    2.6735447748    2.6735447748    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
 STOP
 DYNAMIC POLARIZABLE POINTS
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 0.002792I A.U.
    6.4397050570    2.6735197591    2.6735197591    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 0.015107I A.U.
    6.4343291558    2.6728124308    2.6728124308    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 0.039002I A.U.
    6.4029894176    2.6686709207    2.6686709207    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 0.077996I A.U.
    6.2949861111    2.6541589913    2.6541589913    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 0.138651I A.U.
    6.0047225813    2.6132289757    2.6132289757    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 0.233223I A.U.
    5.3522320107    2.5096499048    2.5096499048    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 0.385897I A.U.
    4.1654876551    2.2680332127    2.2680332127    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 0.649114I A.U.
    2.5801980848    1.7753971977    1.7753971977    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 1.153904I A.U.
    1.1635460277    1.0288278185    1.0288278185    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 2.307592I A.U.
    0.3480352650    0.3616177381    0.3616177381    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W= 5.957643I A.U.
    0.0557666565    0.0613007143    0.0613007143    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
CT  1   0.0000000000   0.0000000000   0.0000000000 -- FOR W=32.239080I A.U.
    0.0019329521    0.0021408161    0.0021408161    0.0000000000 >
    0.0000000000    0.0000000000    0.0000000000    0.0000000000 >
    0.0000000000
 STOP
 PROJECTION BASIS SET
A01H1       -0.6937412140   0.0000000000   0.0000000000    1.0
   S          3
     1        33.8650000000     0.25506932
     2         5.0947900000     0.46010866
     3         1.1587900000     0.67832145
   S          1
     4         0.3258400000     0.30737135
   S          1
     5         0.1027410000     0.12933556
   S          1
     6         0.0360000000     0.05890294
   P          1
     7         1.5000000000     2.36621477
   P          1
     8         0.3750000000     0.41829163
  
A02H2        0.6937412140   0.0000000000   0.0000000000    1.0
   S          3
     9        33.8650000000     0.25506932
    10         5.0947900000     0.46010866
    11         1.1587900000     0.67832145
   S          1
    12         0.3258400000     0.30737135
   S          1
    13         0.1027410000     0.12933556
   S          1
    14         0.0360000000     0.05890294
   P          1
    15         1.5000000000     2.36621477
   P          1
    16         0.3750000000     0.41829163
  
 STOP
 MULTIPLICITY    1
 STOP
 PROJECTION WAVEFUNCTION    1  20
 1  1-1.88543983E-01-2.80266186E-01-1.39867624E-01 4.59822254E-03-1.20421253E-02
 1  2 0.00000000E+00 0.00000000E+00-1.81870214E-02 0.00000000E+00 0.00000000E+00
 1  3-1.88543983E-01-2.80266186E-01-1.39867624E-01 4.59822254E-03 1.20421253E-02
 1  4 0.00000000E+00 0.00000000E+00 1.81870214E-02 0.00000000E+00 0.00000000E+00
 FOCK MATRIX ELEMENTS
   -0.5964213716
 LMO CENTROIDS
CT1   0.0000000000   0.0000000000   0.0000000000
 STOP
 CANONVEC                      1                      20
 1  1-1.88543983E-01-2.80266186E-01-1.39867624E-01 4.59822254E-03-1.20421253E-02
 1  2 0.00000000E+00 0.00000000E+00-1.81870214E-02 0.00000000E+00 0.00000000E+00
 1  3-1.88543983E-01-2.80266186E-01-1.39867624E-01 4.59822254E-03 1.20421253E-02
 1  4 0.00000000E+00 0.00000000E+00 1.81870214E-02 0.00000000E+00 0.00000000E+00
 2  1 1.42386155E-02 7.67171410E-02-5.45715165E-01 4.32830087E+00 1.84084379E-03
 2  2 0.00000000E+00 0.00000000E+00-3.89063738E-02 0.00000000E+00 0.00000000E+00
 2  3-1.42386155E-02-7.67171410E-02 5.45715165E-01-4.32830087E+00 1.84084379E-03
 2  4 0.00000000E+00 0.00000000E+00-3.89063738E-02 0.00000000E+00 0.00000000E+00
 3  1-5.35996485E-02 3.90905174E-02-5.52437490E-01 8.44380703E-01-2.56526958E-03
 3  2 0.00000000E+00 0.00000000E+00-2.05653954E-02 0.00000000E+00 0.00000000E+00
 3  3-5.35996485E-02 3.90905174E-02-5.52437490E-01 8.44380703E-01 2.56526958E-03
 3  4 0.00000000E+00 0.00000000E+00 2.05653954E-02 0.00000000E+00 0.00000000E+00
 4  1 8.94612574E-02-1.28301422E-02 3.29771974E+00-3.69319200E+00-1.99339026E-02
 4  2 0.00000000E+00 0.00000000E+00 1.99329377E-02 0.00000000E+00 0.00000000E+00
 4  3-8.94612574E-02 1.28301422E-02-3.29771974E+00 3.69319200E+00-1.99339026E-02
 4  4 0.00000000E+00 0.00000000E+00 1.99329377E-02 0.00000000E+00 0.00000000E+00
 5  1 5.30588259E-02 9.06667742E-01-1.50795751E+00 6.69978443E-01 1.19199575E-02
 5  2 0.00000000E+00 0.00000000E+00-3.36855205E-02 0.00000000E+00 0.00000000E+00
 5  3 5.30588259E-02 9.06667742E-01-1.50795751E+00 6.69978443E-01-1.19199575E-02
 5  4 0.00000000E+00 0.00000000E+00 3.36855205E-02 0.00000000E+00 0.00000000E+00
 6  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 6  2-4.61436115E-02 1.23805920E-02 0.00000000E+00 5.47646505E-01-1.46936655E-01
 6  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 6  4-4.61436115E-02 1.23805920E-02 0.00000000E+00 5.47646505E-01-1.46936655E-01
 7  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 7  2 1.23805920E-02 4.61436115E-02 0.00000000E+00-1.46936655E-01-5.47646505E-01
 7  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 7  4 1.23805920E-02 4.61436115E-02 0.00000000E+00-1.46936655E-01-5.47646505E-01
 8  1-9.74448713E-02-1.19339866E+00 3.61071131E+00-2.36829808E+00-2.80951314E-02
 8  2 0.00000000E+00 0.00000000E+00 3.63053779E-01 0.00000000E+00 0.00000000E+00
 8  3 9.74448713E-02 1.19339866E+00-3.61071131E+00 2.36829808E+00-2.80951314E-02
 8  4 0.00000000E+00 0.00000000E+00 3.63053779E-01 0.00000000E+00 0.00000000E+00
 9  1 1.11892309E-02-7.61369483E-01 5.55191837E-01-1.41912709E-01-6.38570141E-02
 9  2 0.00000000E+00 0.00000000E+00 1.03271944E+00 0.00000000E+00 0.00000000E+00
 9  3 1.11892309E-02-7.61369483E-01 5.55191837E-01-1.41912709E-01 6.38570141E-02
 9  4 0.00000000E+00 0.00000000E+00-1.03271944E+00 0.00000000E+00 0.00000000E+00
10  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10  2-3.30069251E-02 6.70821497E-02 0.00000000E+00 5.92732299E-01-1.20464892E+00
10  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10  4 3.30069251E-02-6.70821497E-02 0.00000000E+00-5.92732299E-01 1.20464892E+00
11  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11  2-6.70821497E-02-3.30069251E-02 0.00000000E+00 1.20464892E+00 5.92732299E-01
11  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11  4 6.70821497E-02 3.30069251E-02 0.00000000E+00-1.20464892E+00-5.92732299E-01
12  1 6.74323688E-03-1.11692822E+01-3.90821275E-01 2.22227350E-01 8.37099786E-02
12  2 0.00000000E+00 0.00000000E+00-5.42936623E+00 0.00000000E+00 0.00000000E+00
12  3-6.74323688E-03 1.11692822E+01 3.90821275E-01-2.22227350E-01 8.37099786E-02
12  4 0.00000000E+00 0.00000000E+00-5.42936623E+00 0.00000000E+00 0.00000000E+00
13  1-1.06628992E+00 1.23954503E+00-7.77620731E-01 2.71743977E-01-1.70343857E-01
13  2 0.00000000E+00 0.00000000E+00 2.85794742E-01 0.00000000E+00 0.00000000E+00
13  3-1.06628992E+00 1.23954503E+00-7.77620731E-01 2.71743977E-01 1.70343857E-01
13  4 0.00000000E+00 0.00000000E+00-2.85794742E-01 0.00000000E+00 0.00000000E+00
14  1 1.06369632E+00-3.56061336E+00 2.05163179E+00-1.19182137E+00-2.70362390E-01
14  2 0.00000000E+00 0.00000000E+00-6.50498685E-01 0.00000000E+00 0.00000000E+00
14  3-1.06369632E+00 3.56061336E+00-2.05163179E+00 1.19182137E+00-2.70362390E-01
14  4 0.00000000E+00 0.00000000E+00-6.50498685E-01 0.00000000E+00 0.00000000E+00
15  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15  2 7.71806951E-01-2.35237826E-01 0.00000000E+00-3.75781905E-01 1.14533975E-01
15  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15  4 7.71806951E-01-2.35237826E-01 0.00000000E+00-3.75781905E-01 1.14533975E-01
16  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16  2-2.35237826E-01-7.71806951E-01 0.00000000E+00 1.14533975E-01 3.75781905E-01
16  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16  4-2.35237826E-01-7.71806951E-01 0.00000000E+00 1.14533975E-01 3.75781905E-01
17  1 4.49177680E-01-6.16062371E-01 3.45703793E-01-9.57195151E-02-7.20220703E-01
17  2 0.00000000E+00 0.00000000E+00 5.20145362E-01 0.00000000E+00 0.00000000E+00
17  3 4.49177680E-01-6.16062371E-01 3.45703793E-01-9.57195151E-02 7.20220703E-01
17  4 0.00000000E+00 0.00000000E+00-5.20145362E-01 0.00000000E+00 0.00000000E+00
18  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18  2 1.51702875E-01-9.33255971E-01 0.00000000E+00-1.09493381E-01 6.73588763E-01
18  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18  4-1.51702875E-01 9.33255971E-01 0.00000000E+00 1.09493381E-01-6.73588763E-01
19  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19  2 9.33255971E-01 1.51702875E-01 0.00000000E+00-6.73588763E-01-1.09493381E-01
19  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19  4-9.33255971E-01-1.51702875E-01 0.00000000E+00 6.73588763E-01 1.09493381E-01
20  1-6.52087211E-01 2.61295761E+00 6.21037626E-01-3.48572580E-01-1.39215242E+00
20  2 0.00000000E+00 0.00000000E+00 1.61986515E+00 0.00000000E+00 0.00000000E+00
20  3 6.52087211E-01-2.61295761E+00-6.21037626E-01 3.48572580E-01-1.39215242E+00
20  4 0.00000000E+00 0.00000000E+00 1.61986515E+00 0.00000000E+00 0.00000000E+00
 CANONFOK
   -0.5964213716    0.0714790180    0.0729962599    0.2442624082 >
    0.4540158375    0.6767602608    0.6767602608    0.7393634615 >
    1.1027412394    1.1124893101    1.1124893101    1.5997104186 >
    2.5579072484    2.7602729859    3.7064361667    3.7064361667 >
    4.0856197689    4.5483238529    4.5483238529    6.0065448609
 STOP
SCREEN2      (FROM VDWSCL=   0.700)
 A01H1      1.000000000   1.678782963
 A02H2      1.000000000   1.678784017
STOP
SCREEN       (FROM VDWSCL=   0.700)
 A01H1      1.000000000   0.928691200
 A02H2      1.000000000   0.928692869
STOP
 $END

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