/usr/share/psi/efpfrag/water.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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Water Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01O1 0.0000000000 0.0000000000 0.1255395693 15.9949100 8.0
A02H2 0.0000000000 1.4233416140 -0.9962017770 1.0078250 1.0
A03H3 0.0000000000 -1.4233416140 -0.9962017770 1.0078250 1.0
BO21 0.0000000000 0.7116708070 -0.4353311039 0.0000000 0.0
BO31 0.0000000000 -0.7116708070 -0.4353311039 0.0000000 0.0
STOP
MONOPOLES
A01O1 -8.5200541123 8.00000
A02H2 -0.3298047018 1.00000
A03H3 -0.3298047018 1.00000
BO21 -0.4101682420 0.00000
BO31 -0.4101682420 0.00000
STOP
DIPOLES
A01O1 0.0000000000 0.0000000000 -0.3368584462
A02H2 0.0000000000 -0.0039450703 0.0015179005
A03H3 0.0000000000 0.0039450703 0.0015179005
BO21 0.0000000000 -0.2704020610 0.2260545489
BO31 0.0000000000 0.2704020610 0.2260545489
STOP
QUADRUPOLES
A01O1 -5.1058249624 -4.0609416879 -4.5118297529 0.0000000000 >
0.0000000000 0.0000000000
A02H2 -0.1559960410 -0.1514288374 -0.1548217038 0.0000000000 >
0.0000000000 -0.0005810529
A03H3 -0.1559960410 -0.1514288374 -0.1548217038 0.0000000000 >
0.0000000000 0.0005810529
BO21 -0.1449461257 -0.1530574655 -0.1594789197 0.0000000000 >
0.0000000000 0.0177201093
BO31 -0.1449461257 -0.1530574655 -0.1594789197 0.0000000000 >
0.0000000000 -0.0177201093
STOP
OCTUPOLES
A01O1 0.0000000000 0.0000000000 -0.8474882066 0.0000000000 >
-0.2795983055 0.0000000000 -0.2481159429 0.0000000000 >
0.0000000000 0.0000000000
A02H2 0.0000000000 -0.0138438818 0.0061442570 -0.0036774535 >
0.0019555468 0.0000000000 0.0020911242 0.0000000000 >
-0.0039056293 0.0000000000
A03H3 0.0000000000 0.0138438818 0.0061442570 0.0036774535 >
0.0019555468 0.0000000000 0.0020911242 0.0000000000 >
0.0039056293 0.0000000000
BO21 0.0000000000 -0.6605365655 0.5511131342 -0.2078157796 >
0.1780416538 0.0000000000 0.2042515695 0.0000000000 >
-0.2316555095 0.0000000000
BO31 0.0000000000 0.6605365655 0.5511131342 0.2078157796 >
0.1780416538 0.0000000000 0.2042515695 0.0000000000 >
0.2316555095 0.0000000000
STOP
POLARIZABLE POINTS
CT1 -0.0000000007 -0.7507696937 -0.5008102771
0.8132534557 2.8017041589 1.8823977616 0.0000000036 >
0.0000000033 1.4099457182 0.0000000013 0.0000000011 >
1.2385572984
CT2 -0.0000000011 0.7507696938 -0.5008102772
0.8132534555 2.8017041566 1.8823977609 -0.0000000048 >
0.0000000043 -1.4099457160 -0.0000000022 0.0000000018 >
-1.2385572979
CT3 0.5000589317 0.0000000001 0.3913840809
2.7144212891 1.4598924317 1.8794937574 0.0000000004 >
1.0876928996 0.0000000005 -0.0000000000 0.9801344562 >
0.0000000005
CT4 -0.5000589299 -0.0000000002 0.3913840886
2.7144212455 1.4598924417 1.8794937817 0.0000000008 >
-1.0876929034 -0.0000000011 0.0000000009 -0.9801344592 >
-0.0000000011
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.002792I A.U.
0.8131794967 2.8015947713 1.8823043301 0.0000000018 >
0.0000000015 1.4099788032 0.0000000013 0.0000000011 >
1.2384581559
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.8131794965 2.8015947706 1.8823043294 -0.0000000029 >
0.0000000025 -1.4099788026 -0.0000000022 0.0000000018 >
-1.2384581553
CT 3 0.5000589317 0.0000000001 0.3913840809
2.7144168483 1.4599527760 1.8794710357 0.0000000004 >
1.0876746601 0.0000000005 0.0000000003 0.9800890701 >
0.0000000005
CT 4 -0.5000589299 -0.0000000002 0.3913840886
2.7144168033 1.4599527860 1.8794710600 0.0000000008 >
-1.0876746641 -0.0000000011 0.0000000006 -0.9800890731 >
-0.0000000011
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.015107I A.U.
0.8130525100 2.8001300482 1.8813701374 0.0000000018 >
0.0000000015 1.4089068092 0.0000000013 0.0000000011 >
1.2372834476
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.8130525098 2.8001300475 1.8813701366 -0.0000000029 >
0.0000000025 -1.4089068086 -0.0000000022 0.0000000018 >
-1.2372834470
CT 3 0.5000589317 0.0000000001 0.3913840809
2.7121224906 1.4594346166 1.8784017671 0.0000000004 >
1.0859369129 0.0000000005 0.0000000003 0.9791790944 >
0.0000000005
CT 4 -0.5000589299 -0.0000000002 0.3913840886
2.7121224456 1.4594346266 1.8784017914 0.0000000008 >
-1.0859369169 -0.0000000011 0.0000000006 -0.9791790974 >
-0.0000000011
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.039002I A.U.
0.8123117181 2.7915782139 1.8759232143 0.0000000018 >
0.0000000015 1.4026518524 0.0000000013 0.0000000011 >
1.2304460535
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.8123117179 2.7915782132 1.8759232136 -0.0000000029 >
0.0000000025 -1.4026518518 -0.0000000022 0.0000000018 >
-1.2304460529
CT 3 0.5000589317 0.0000000001 0.3913840809
2.6988060039 1.4564067828 1.8721755815 0.0000000003 >
1.0758866335 0.0000000005 0.0000000003 0.9738848561 >
0.0000000005
CT 4 -0.5000589299 -0.0000000002 0.3913840886
2.6988059593 1.4564067927 1.8721756056 0.0000000008 >
-1.0758866375 -0.0000000011 0.0000000006 -0.9738848591 >
-0.0000000011
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.077996I A.U.
0.8097500587 2.7619355956 1.8571377670 0.0000000017 >
0.0000000014 1.3810228725 0.0000000013 0.0000000011 >
1.2070215331
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.8097500585 2.7619355949 1.8571377663 -0.0000000028 >
0.0000000024 -1.3810228719 -0.0000000022 0.0000000018 >
-1.2070215325
CT 3 0.5000589317 0.0000000001 0.3913840809
2.6536539663 1.4458775861 1.8508110675 0.0000000003 >
1.0422651219 0.0000000005 0.0000000003 0.9557765633 >
0.0000000005
CT 4 -0.5000589299 -0.0000000002 0.3913840886
2.6536539226 1.4458775958 1.8508110910 0.0000000008 >
-1.0422651257 -0.0000000011 0.0000000006 -0.9557765663 >
-0.0000000011
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.138651I A.U.
0.8027500680 2.6809208091 1.8064814373 0.0000000015 >
0.0000000013 1.3223315867 0.0000000013 0.0000000011 >
1.1450803692
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.8027500678 2.6809208084 1.8064814366 -0.0000000025 >
0.0000000022 -1.3223315862 -0.0000000021 0.0000000017 >
-1.1450803687
CT 3 0.5000589317 0.0000000001 0.3913840809
2.5373504077 1.4168208454 1.7940269559 0.0000000003 >
0.9589637522 0.0000000005 0.0000000003 0.9081122993 >
0.0000000005
CT 4 -0.5000589299 -0.0000000002 0.3913840886
2.5373503666 1.4168208544 1.7940269779 0.0000000007 >
-0.9589637558 -0.0000000010 0.0000000006 -0.9081123021 >
-0.0000000010
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.233223I A.U.
0.7857912722 2.4911378011 1.6908854199 0.0000000013 >
0.0000000011 1.1874016773 0.0000000012 0.0000000010 >
1.0106022917
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.7857912720 2.4911378005 1.6908854193 -0.0000000021 >
0.0000000018 -1.1874016768 -0.0000000020 0.0000000016 >
-1.0106022912
CT 3 0.5000589317 0.0000000001 0.3913840809
2.2960400041 1.3469936044 1.6687545181 0.0000000002 >
0.8016550117 0.0000000004 0.0000000002 0.8056992051 >
0.0000000004
CT 4 -0.5000589299 -0.0000000002 0.3913840886
2.2960399682 1.3469936117 1.6687545369 0.0000000006 >
-0.8016550147 -0.0000000009 0.0000000005 -0.8056992076 >
-0.0000000009
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.385897I A.U.
0.7458923979 2.1142476726 1.4677791382 0.0000000009 >
0.0000000008 0.9315441585 0.0000000010 0.0000000008 >
0.7788113159
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.7458923978 2.1142476720 1.4677791376 -0.0000000015 >
0.0000000013 -0.9315441581 -0.0000000017 0.0000000013 >
-0.7788113156
CT 3 0.5000589317 0.0000000001 0.3913840809
1.8949024970 1.1995298275 1.4412578958 0.0000000002 >
0.5853218479 0.0000000003 0.0000000002 0.6320918929 >
0.0000000003
CT 4 -0.5000589299 -0.0000000002 0.3913840886
1.8949024695 1.1995298320 1.4412579093 0.0000000004 >
-0.5853218501 -0.0000000007 0.0000000005 -0.6320918950 >
-0.0000000007
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 0.649114I A.U.
0.6508458927 1.5228110508 1.1127508806 0.0000000006 >
0.0000000005 0.5713108273 0.0000000007 0.0000000006 >
0.4833395473
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.6508458925 1.5228110504 1.1127508802 -0.0000000010 >
0.0000000009 -0.5713108270 -0.0000000012 0.0000000009 >
-0.4833395470
CT 3 0.5000589317 0.0000000001 0.3913840809
1.3604205017 0.9366749222 1.1005869906 0.0000000001 >
0.3687344725 0.0000000002 0.0000000002 0.4119601474 >
0.0000000002
CT 4 -0.5000589299 -0.0000000002 0.3913840886
1.3604204843 0.9366749233 1.1005869981 0.0000000003 >
-0.3687344739 -0.0000000005 0.0000000003 -0.4119601488 >
-0.0000000004
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 1.153904I A.U.
0.4553874723 0.8429424364 0.6641629237 0.0000000004 >
0.0000000003 0.2424489445 0.0000000004 0.0000000003 >
0.2204276381
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.4553874722 0.8429424362 0.6641629235 -0.0000000007 >
0.0000000005 -0.2424489444 -0.0000000007 0.0000000005 >
-0.2204276380
CT 3 0.5000589317 0.0000000001 0.3913840809
0.7831227809 0.5702168382 0.6672032167 0.0000000001 >
0.1909716512 0.0000000001 0.0000000001 0.2054354323 >
0.0000000001
CT 4 -0.5000589299 -0.0000000002 0.3913840886
0.7831227723 0.5702168375 0.6672032197 0.0000000002 >
-0.1909716520 -0.0000000002 0.0000000002 -0.2054354332 >
-0.0000000002
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 2.307592I A.U.
0.2018114381 0.3082139811 0.2612862929 0.0000000002 >
0.0000000001 0.0646883101 0.0000000001 0.0000000001 >
0.0646228791
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.2018114381 0.3082139810 0.2612862929 -0.0000000003 >
0.0000000002 -0.0646883100 -0.0000000002 0.0000000002 >
-0.0646228791
CT 3 0.5000589317 0.0000000001 0.3913840809
0.3048583023 0.2260907234 0.2627100866 0.0000000000 >
0.0669072366 0.0000000000 0.0000000000 0.0680795721 >
0.0000000000
CT 4 -0.5000589299 -0.0000000002 0.3913840886
0.3048582993 0.2260907229 0.2627100874 0.0000000001 >
-0.0669072369 -0.0000000001 0.0000000001 -0.0680795724 >
-0.0000000001
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W= 5.957643I A.U.
0.0421338233 0.0572649702 0.0509642032 0.0000000000 >
0.0000000000 0.0090808366 0.0000000000 0.0000000000 >
0.0094897092
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.0421338233 0.0572649702 0.0509642032 -0.0000000001 >
0.0000000000 -0.0090808366 -0.0000000000 0.0000000000 >
-0.0094897092
CT 3 0.5000589317 0.0000000001 0.3913840809
0.0605400098 0.0453407704 0.0519378592 0.0000000000 >
0.0118560860 0.0000000000 0.0000000000 0.0118562950 >
0.0000000000
CT 4 -0.5000589299 -0.0000000002 0.3913840886
0.0605400092 0.0453407703 0.0519378593 0.0000000000 >
-0.0118560860 -0.0000000000 0.0000000000 -0.0118562950 >
-0.0000000000
CT 1 -0.0000000007 -0.7507696937 -0.5008102771 -- FOR W=32.239080I A.U.
0.0016429718 0.0021453362 0.0019375988 0.0000000000 >
0.0000000000 0.0003019160 0.0000000000 0.0000000000 >
0.0003178636
CT 2 -0.0000000011 0.7507696938 -0.5008102772
0.0016429718 0.0021453362 0.0019375988 -0.0000000000 >
0.0000000000 -0.0003019160 -0.0000000000 0.0000000000 >
-0.0003178636
CT 3 0.5000589317 0.0000000001 0.3913840809
0.0023674438 0.0017878459 0.0020378675 0.0000000000 >
0.0004403656 0.0000000000 0.0000000000 0.0004386119 >
0.0000000000
CT 4 -0.5000589299 -0.0000000002 0.3913840886
0.0023674438 0.0017878459 0.0020378675 0.0000000000 >
-0.0004403656 -0.0000000000 0.0000000000 -0.0004386119 >
-0.0000000000
STOP
PROJECTION BASIS SET
A01O1 0.0000000000 0.0000000000 0.1255395693 6.0
S 6
1 8588.5000000000 1.20501289
2 1297.2300000000 2.21620477
3 299.2960000000 3.62745250
4 87.3771000000 4.88845231
5 25.6789000000 4.83572052
6 3.7400400000 0.53822949
L 3
7 42.1175000000 1.34195780 5.58401753
8 9.6283700000 3.58711431 5.73336569
9 2.8533200000 -0.00512347 4.33295474
L 1
10 0.9056610000 0.66165918 1.25935210
L 1
11 0.2556110000 0.25620922 0.25906844
L 1
12 0.0845000000 0.11169986 0.06493980
D 1
13 5.1680000000 29.15572464
D 1
14 1.2920000000 2.57702633
D 1
15 0.3230000000 0.22777910
F 1
16 1.4000000000 3.13864741
A02H2 0.0000000000 1.4233416140 -0.9962017770 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 0.0000000000 -1.4233416140 -0.9962017770 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
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 4 65
1 1 4.95774642E-02 8.79043504E-02 3.16949128E-10 1.63895423E-01 1.25367887E-01
1 2-2.33453540E-01 4.73261774E-10 2.44447986E-01 1.90440836E-01-1.20942308E-01
1 3 4.50296610E-10 1.21113954E-01 1.21573446E-01 2.15653446E-02 8.43469420E-11
1 4 6.90310630E-03 1.68417324E-02 4.79155823E-03 3.61148628E-03 3.38069388E-03
1 5 0.00000000E+00-1.16062781E-12-2.20383363E-03 2.07592342E-02 8.13848212E-03
1 6 3.50476038E-03 0.00000000E+00-1.43089814E-11-1.93322189E-02 2.39012095E-02
1 7 3.32931333E-02 1.32793575E-02 0.00000000E+00-2.66217184E-11 4.97205942E-03
1 8 1.43429824E-12 6.38179057E-03 3.91536908E-03-1.18485737E-03-1.09331939E-03
1 9 9.59193413E-12 3.86590660E-03 6.50661199E-12 1.77728617E-03 0.00000000E+00
1 10 1.47673512E-02 5.45175401E-02 1.95999904E-02-2.38551287E-04 1.27716018E-11
1 11 4.76141611E-03 4.87478308E-03 2.23551647E-11-3.42917623E-04 1.42699225E-02
1 12-1.90092089E-01-2.94371176E-01-7.17686086E-02 8.15709627E-04 1.27716018E-11
1 13-1.41453617E-02-1.06545623E-02 2.23551647E-11-4.27313186E-02-3.19307786E-02
2 1-4.95774642E-02-8.79043505E-02-5.21503572E-10 1.63895423E-01-1.25367887E-01
2 2 2.33453540E-01-7.78698171E-10 2.44447986E-01-1.90440836E-01 1.20942308E-01
2 3-7.40911617E-10 1.21113954E-01-1.21573446E-01-2.15653446E-02-1.38783255E-10
2 4 6.90310630E-03-1.68417324E-02-4.79155823E-03-3.61148628E-03-3.38069388E-03
2 5 0.00000000E+00 1.90968044E-12-2.20383362E-03-2.07592342E-02-8.13848213E-03
2 6-3.50476039E-03 0.00000000E+00 2.35437938E-11-1.93322189E-02-2.39012095E-02
2 7-3.32931333E-02-1.32793575E-02 0.00000000E+00 4.38029956E-11 4.97205942E-03
2 8-2.35997385E-12 6.38179057E-03-3.91536908E-03-1.18485737E-03 1.09331939E-03
2 9-1.57824316E-11-3.86590660E-03-1.07058865E-11 1.77728617E-03 0.00000000E+00
2 10 1.90092089E-01 2.94371176E-01 7.17686086E-02-8.15709627E-04-2.10142113E-11
2 11-1.41453617E-02 1.06545623E-02-3.67828691E-11-4.27313186E-02 3.19307786E-02
2 12-1.47673512E-02-5.45175401E-02-1.95999904E-02 2.38551286E-04-2.10142113E-11
2 13 4.76141611E-03-4.87478308E-03-3.67828691E-11-3.42917625E-04-1.42699225E-02
3 1 6.71329578E-02 1.23756379E-01-2.04997714E-01-5.35650452E-11-1.31904514E-01
3 2-3.40468049E-01-3.06098277E-01-7.98915988E-11-1.90264702E-01-4.81450851E-01
3 3-2.91244770E-01-3.95830115E-11-1.43800654E-01-7.12751460E-02-5.45542763E-02
3 4-2.25610449E-12-2.08287115E-02 6.09546610E-03 6.89977652E-03 7.37460982E-03
3 5 0.00000000E+00 7.50675827E-04 7.20266895E-13 1.95637793E-02 1.84628263E-02
3 6 2.92592079E-02 0.00000000E+00 9.25482426E-03 6.31824340E-12 3.88947949E-02
3 7 2.47000771E-02 4.87061218E-02 0.00000000E+00 1.72185090E-02-1.62499100E-12
3 8-9.27681556E-04-2.08572572E-12-4.10361546E-03 3.87240457E-13 1.73889552E-04
3 9-6.20391223E-03-8.24996444E-04-4.20837436E-03-5.80860722E-13 0.00000000E+00
3 10 1.35822446E-02 7.64971633E-02 3.89792488E-02 1.21588032E-03-8.26047129E-03
3 11-8.75719442E-04-4.53173821E-03-1.44589692E-02-1.80906099E-02 4.38020211E-03
3 12 1.35822447E-02 7.64971634E-02 3.89792488E-02 1.21588032E-03-8.26047129E-03
3 13 8.75719445E-04-4.53173821E-03-1.44589692E-02 1.80906099E-02 4.38020212E-03
4 1 6.71329584E-02 1.23756380E-01 2.04997712E-01 1.09975988E-10-1.31904516E-01
4 2-3.40468052E-01 3.06098274E-01 1.64027818E-10-1.90264705E-01-4.81450856E-01
4 3 2.91244766E-01 8.12690583E-11-1.43800656E-01-7.12751469E-02 5.45542757E-02
4 4 4.63207524E-12-2.08287118E-02 6.09546615E-03 6.89977659E-03 7.37460989E-03
4 5 0.00000000E+00-7.50675818E-04-1.47880139E-12 1.95637795E-02 1.84628265E-02
4 6 2.92592083E-02 0.00000000E+00-9.25482415E-03-1.29721735E-11 3.88947953E-02
4 7 2.47000773E-02 4.87061223E-02 0.00000000E+00-1.72185088E-02 3.33631736E-12
4 8 9.27681545E-04 4.28226552E-12-4.10361552E-03-7.95054900E-13 1.73889559E-04
4 9 6.20391216E-03-8.24996469E-04 4.20837431E-03 1.19258243E-12 0.00000000E+00
4 10 1.35822453E-02 7.64971649E-02 3.89792494E-02 1.21588033E-03 8.26047119E-03
4 11-8.75719496E-04-4.53173824E-03 1.44589690E-02-1.80906102E-02 4.38020222E-03
4 12 1.35822451E-02 7.64971647E-02 3.89792493E-02 1.21588033E-03 8.26047119E-03
4 13 8.75719489E-04-4.53173825E-03 1.44589690E-02 1.80906102E-02 4.38020219E-03
FOCK MATRIX ELEMENTS
-0.9058035027 0.1901912732 -0.9058035029 -0.1810852945 >
0.1810852946 -0.6776031997 -0.1810852955 0.1810852954 >
-0.1671509150 -0.6776032021
LMO CENTROIDS
CT1 -0.0000000007 -0.7507696937 -0.5008102771
CT2 -0.0000000011 0.7507696938 -0.5008102772
CT3 0.5000589317 0.0000000001 0.3913840809
CT4 -0.5000589299 -0.0000000002 0.3913840886
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01O1 1.000000000 1.881632497
A02H2 1.000000000 2.540366329
A03H3 1.000000000 2.540366329
BO21 1.000000000 10.000000000
BO31 1.000000000 10.000000000
STOP
$END
|