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ch4.wfn
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ch4.wfn
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Metano dCH=1.0862500000 Angs
GAUSSIAN 5 MOL ORBITALS 93 PRIMITIVES 5 NUCLEI
C 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 6.0
H 2 (CENTRE 2) -2.23958130 -2.23958130 2.23958130 CHARGE = 1.0
H 3 (CENTRE 3) 2.23958130 -2.23958130 -2.23958130 CHARGE = 1.0
H 4 (CENTRE 4) -2.23958130 2.23958130 -2.23958130 CHARGE = 1.0
H 5 (CENTRE 5) 2.23958130 2.23958130 2.23958130 CHARGE = 1.0
CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
CENTRE ASSIGNMENTS 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3
CENTRE ASSIGNMENTS 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4
CENTRE ASSIGNMENTS 5 5 5 5 5 5 5 5 5 5 5 5 5
TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4
TYPE ASSIGNMENTS 4 4 4 2 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8 9
TYPE ASSIGNMENTS 10 1 1 1 1 1 1 1 2 3 4 2 3 4 1 1 1 1 1 1
TYPE ASSIGNMENTS 1 2 3 4 2 3 4 1 1 1 1 1 1 1 2 3 4 2 3 4
TYPE ASSIGNMENTS 1 1 1 1 1 1 1 2 3 4 2 3 4
EXPONENTS 8.8461235E+03 2.9487078E+03 9.8290261E+02 3.2763420E+02 1.0921140E+02
EXPONENTS 3.6403801E+01 1.2134600E+01 4.0448667E+00 1.3482889E+00 4.4942964E-01
EXPONENTS 1.4980988E-01 3.7294093E+01 1.1475106E+01 3.5308017E+00 1.0864005E+00
EXPONENTS 3.7294093E+01 1.1475106E+01 3.5308017E+00 1.0864005E+00 3.7294093E+01
EXPONENTS 1.1475106E+01 3.5308017E+00 1.0864005E+00 3.3427709E-01 3.3427709E-01
EXPONENTS 3.3427709E-01 1.0285449E-01 1.0285449E-01 1.0285449E-01 4.7750000E-01
EXPONENTS 4.7750000E-01 4.7750000E-01 4.7750000E-01 4.7750000E-01 4.7750000E-01
EXPONENTS 1.1998000E-01 1.1998000E-01 1.1998000E-01 1.1998000E-01 1.1998000E-01
EXPONENTS 1.1998000E-01 2.8295216E+02 8.7062202E+01 2.6788370E+01 8.2425753E+00
EXPONENTS 2.5361770E+00 7.8036216E-01 2.4011143E-01 8.8150000E-01 8.8150000E-01
EXPONENTS 8.8150000E-01 1.7989200E-01 1.7989200E-01 1.7989200E-01 2.8295216E+02
EXPONENTS 8.7062202E+01 2.6788370E+01 8.2425753E+00 2.5361770E+00 7.8036216E-01
EXPONENTS 2.4011143E-01 8.8150000E-01 8.8150000E-01 8.8150000E-01 1.7989200E-01
EXPONENTS 1.7989200E-01 1.7989200E-01 2.8295216E+02 8.7062202E+01 2.6788370E+01
EXPONENTS 8.2425753E+00 2.5361770E+00 7.8036216E-01 2.4011143E-01 8.8150000E-01
EXPONENTS 8.8150000E-01 8.8150000E-01 1.7989200E-01 1.7989200E-01 1.7989200E-01
EXPONENTS 2.8295216E+02 8.7062202E+01 2.6788370E+01 8.2425753E+00 2.5361770E+00
EXPONENTS 7.8036216E-01 2.4011143E-01 8.8150000E-01 8.8150000E-01 8.8150000E-01
EXPONENTS 1.7989200E-01 1.7989200E-01 1.7989200E-01
MO 1 OCC NO = 2.00000000 ORB. ENERGY = -11.45889404
-3.42787860E-01 -2.18473792E-01 -5.04106972E-01 -7.66098145E-01 -1.28036416E+00
-1.78929931E+00 -1.93725627E+00 -8.81977592E-01 -5.50425885E-02 1.29674813E-04
1.76895157E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -3.60818593E-06 -1.76798310E-06 -8.82218426E-06 -7.70951942E-06
-2.43192289E-05 8.18337188E-06 -5.06689845E-05 -2.75508728E-05 -2.75508728E-05
2.75508728E-05 -9.05183688E-06 -9.05183688E-06 9.05183688E-06 -3.60818593E-06
-1.76798310E-06 -8.82218426E-06 -7.70951942E-06 -2.43192289E-05 8.18337188E-06
-5.06689845E-05 2.75508728E-05 -2.75508728E-05 -2.75508728E-05 9.05183688E-06
-9.05183688E-06 -9.05183688E-06 -3.60818593E-06 -1.76798310E-06 -8.82218426E-06
-7.70951942E-06 -2.43192289E-05 8.18337188E-06 -5.06689845E-05 -2.75508728E-05
2.75508728E-05 -2.75508728E-05 -9.05183688E-06 9.05183688E-06 -9.05183688E-06
-3.60818593E-06 -1.76798310E-06 -8.82218426E-06 -7.70951942E-06 -2.43192289E-05
8.18337188E-06 -5.06689845E-05 2.75508728E-05 2.75508728E-05 2.75508728E-05
9.05183688E-06 9.05183688E-06 9.05183688E-06
MO 2 OCC NO = 2.00000000 ORB. ENERGY = -0.75436622
7.18318674E-02 4.57816110E-02 1.05636603E-01 1.60537367E-01 2.68302817E-01
3.74951174E-01 4.85985898E-01 3.70500981E-01 -3.17333125E-02 -2.04548866E-01
-8.00327360E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -2.45045953E-03 -1.20070615E-03 -5.99148878E-03 -5.23583477E-03
-1.65161351E-02 -1.34751561E-02 -1.82420411E-02 -4.20955891E-03 -4.20955891E-03
4.20955891E-03 -4.03436392E-04 -4.03436392E-04 4.03436392E-04 -2.45045953E-03
-1.20070615E-03 -5.99148878E-03 -5.23583477E-03 -1.65161351E-02 -1.34751561E-02
-1.82420411E-02 4.20955891E-03 -4.20955891E-03 -4.20955891E-03 4.03436392E-04
-4.03436392E-04 -4.03436392E-04 -2.45045953E-03 -1.20070615E-03 -5.99148878E-03
-5.23583477E-03 -1.65161351E-02 -1.34751561E-02 -1.82420411E-02 -4.20955891E-03
4.20955891E-03 -4.20955891E-03 -4.03436392E-04 4.03436392E-04 -4.03436392E-04
-2.45045953E-03 -1.20070615E-03 -5.99148878E-03 -5.23583477E-03 -1.65161351E-02
-1.34751561E-02 -1.82420411E-02 4.20955891E-03 4.20955891E-03 4.20955891E-03
4.03436392E-04 4.03436392E-04 4.03436392E-04
MO 3 OCC NO = 2.00000000 ORB. ENERGY = -0.36978272
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.59100209E-01 2.83237227E-01 3.25088209E-01 2.51102406E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.82360604E-02
0.00000000E+00 0.00000000E+00 3.07360868E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.79595703E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.48198683E-03
0.00000000E+00 -6.39068019E-03 -3.13138368E-03 -1.56255135E-02 -1.36548044E-02
-4.30732832E-02 -4.41596983E-02 -4.23311156E-02 -6.43044829E-03 -3.62684967E-03
6.43044829E-03 3.87298874E-03 3.54728156E-03 -3.87298874E-03 -6.39068019E-03
-3.13138368E-03 -1.56255135E-02 -1.36548044E-02 -4.30732832E-02 -4.41596983E-02
-4.23311156E-02 6.43044829E-03 -3.62684967E-03 -6.43044829E-03 -3.87298874E-03
3.54728156E-03 3.87298874E-03 6.39068019E-03 3.13138368E-03 1.56255135E-02
1.36548044E-02 4.30732832E-02 4.41596983E-02 4.23311156E-02 6.43044829E-03
-3.62684967E-03 6.43044829E-03 -3.87298874E-03 3.54728156E-03 -3.87298874E-03
6.39068019E-03 3.13138368E-03 1.56255135E-02 1.36548044E-02 4.30732832E-02
4.41596983E-02 4.23311156E-02 -6.43044829E-03 -3.62684967E-03 -6.43044829E-03
3.87298874E-03 3.54728156E-03 3.87298874E-03
MO 4 OCC NO = 2.00000000 ORB. ENERGY = -0.36978272
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.59100209E-01
-2.83237227E-01 -3.25088209E-01 -2.51102406E-01 0.00000000E+00 0.00000000E+00
-8.82360604E-02 0.00000000E+00 0.00000000E+00 -3.07360868E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 -1.79595703E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.48198683E-03 0.00000000E+00
0.00000000E+00 -6.39068019E-03 -3.13138368E-03 -1.56255135E-02 -1.36548044E-02
-4.30732832E-02 -4.41596983E-02 -4.23311156E-02 -6.43044829E-03 -6.43044829E-03
3.62684967E-03 3.87298874E-03 3.87298874E-03 -3.54728156E-03 6.39068019E-03
3.13138368E-03 1.56255135E-02 1.36548044E-02 4.30732832E-02 4.41596983E-02
4.23311156E-02 -6.43044829E-03 6.43044829E-03 3.62684967E-03 3.87298874E-03
-3.87298874E-03 -3.54728156E-03 6.39068019E-03 3.13138368E-03 1.56255135E-02
1.36548044E-02 4.30732832E-02 4.41596983E-02 4.23311156E-02 6.43044829E-03
-6.43044829E-03 3.62684967E-03 -3.87298874E-03 3.87298874E-03 -3.54728156E-03
-6.39068019E-03 -3.13138368E-03 -1.56255135E-02 -1.36548044E-02 -4.30732832E-02
-4.41596983E-02 -4.23311156E-02 6.43044829E-03 6.43044829E-03 3.62684967E-03
-3.87298874E-03 -3.87298874E-03 -3.54728156E-03
MO 5 OCC NO = 2.00000000 ORB. ENERGY = -0.36978272
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -2.59100209E-01 -2.83237227E-01 -3.25088209E-01 -2.51102406E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.82360604E-02 0.00000000E+00
0.00000000E+00 -3.07360868E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.79595703E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-7.48198683E-03 6.39068019E-03 3.13138368E-03 1.56255135E-02 1.36548044E-02
4.30732832E-02 4.41596983E-02 4.23311156E-02 3.62684967E-03 6.43044829E-03
-6.43044829E-03 -3.54728156E-03 -3.87298874E-03 3.87298874E-03 -6.39068019E-03
-3.13138368E-03 -1.56255135E-02 -1.36548044E-02 -4.30732832E-02 -4.41596983E-02
-4.23311156E-02 3.62684967E-03 -6.43044829E-03 -6.43044829E-03 -3.54728156E-03
3.87298874E-03 3.87298874E-03 6.39068019E-03 3.13138368E-03 1.56255135E-02
1.36548044E-02 4.30732832E-02 4.41596983E-02 4.23311156E-02 3.62684967E-03
-6.43044829E-03 6.43044829E-03 -3.54728156E-03 3.87298874E-03 -3.87298874E-03
-6.39068019E-03 -3.13138368E-03 -1.56255135E-02 -1.36548044E-02 -4.30732832E-02
-4.41596983E-02 -4.23311156E-02 3.62684967E-03 6.43044829E-03 6.43044829E-03
-3.54728156E-03 -3.87298874E-03 -3.87298874E-03
END DATA
RHF ENERGY = -39.5458659066 VIRIAL(-V/T) = 2.02986874