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$DATA
water
C1 0
O 8.0 0.0000000000 0.0000000000 0.0000000000
STO 3
H 1.0 0.9900000000 0.0000000000 0.0000000000
STO 3
H 1.0 -0.2728810000 0.9516490000 0.0000000000
STO 3
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 5 13:05:47 2019
water
E(RHF)= -74.9643287920, E(NUC)= 8.8870072224, 13 ITERS
$VEC
1 1 9.94202990E-01 2.59157151E-02 2.40311554E-03 3.18904296E-03 0.00000000E+00
1 2-5.62726478E-03-5.62726567E-03
2 1-2.34217935E-01 8.45881798E-01 7.04411127E-02 9.34785483E-02-0.00000000E+00
2 2 1.56449309E-01 1.56449336E-01
3 1-1.17687509E-08 6.36837896E-08 4.81820843E-01-3.63078078E-01 0.00000000E+00
3 2 4.46376801E-01-4.46376807E-01
4 1 1.00458159E-01-5.21395067E-01 4.65965488E-01 6.18357071E-01 0.00000000E+00
4 2 2.89063958E-01 2.89063907E-01
5 1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 1.00000000E+00
5 2-0.00000000E+00-0.00000000E+00
6 1-1.28350522E-01 8.32525679E-01 4.40905546E-01 5.85101037E-01-0.00000000E+00
6 2-7.75800880E-01-7.75800504E-01
7 1 3.90260255E-08-2.79856684E-07 7.79855187E-01-5.87663268E-01 0.00000000E+00
7 2-8.08915389E-01 8.08915850E-01
$END
POPULATION ANALYSIS
O 8.33921 -0.33921 8.23786 -0.23786
H 0.83039 0.16961 0.88107 0.11893
H 0.83039 0.16961 0.88107 0.11893
MOMENTS AT POINT 1 X,Y,Z= 0.075831 0.100631 0.000000
DIPOLE 1.007144 1.336525 0.000000
MP2 NATURAL ORBITALS, E(MP2)= -75.0022821133
$VEC
1 1 1.00316203E+00-1.31546319E-02 1.13058629E-02 1.50033894E-02-6.60582700E-14
1 2-3.30126114E-03-3.30126136E-03
2 1 5.25050659E-14 6.38990188E-14 1.99625048E-14-3.98734069E-14 1.00000000E+00
2 2 2.68231610E-14-3.16709604E-14
3 1 2.12658075E-01-9.98587359E-01 1.93100090E-01 2.56252506E-01 6.48925358E-14
3 2 3.21241411E-02 3.21241529E-02
4 1 4.62825599E-02-2.01990360E-02-4.25142053E-01-5.64183240E-01-3.74700271E-16
4 2-3.33471953E-01-3.33472527E-01
5 1 2.50791614E-08-8.04244732E-09-4.81159045E-01 3.62578754E-01 6.57799875E-14
5 2-4.47063457E-01 4.47063010E-01
6 1-1.91062675E-07 1.21592560E-06 7.80264670E-01-5.87970162E-01-1.19655262E-16
6 2-8.08537621E-01 8.08535285E-01
7 1 1.27136665E-01-8.26669041E-01-4.45338619E-01-5.90986859E-01 0.00000000E+00
7 2 7.73100358E-01 7.73102906E-01
$END
POPULATION ANALYSIS
O 8.31989 -0.31989 8.22116 -0.22116
H 0.84006 0.15994 0.88942 0.11058
H 0.84006 0.15994 0.88942 0.11058
MOMENTS AT POINT 1 X,Y,Z= 0.075831 0.100631 0.000000
DIPOLE 0.962571 1.277375 0.000000
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
water
GAUSSIAN 7 MOL ORBITALS 21 PRIMITIVES 3 NUCLEI
O 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 8.0
H 2 (CENTRE 2) 1.87082873 0.00000000 0.00000000 CHARGE = 1.0
H 3 (CENTRE 3) -0.51567032 1.79835585 0.00000000 CHARGE = 1.0
CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3
CENTRE ASSIGNMENTS 3
TYPE ASSIGNMENTS 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 1 1 1 1 1
TYPE ASSIGNMENTS 1
EXPONENTS 1.3070932E+02 2.3808866E+01 6.4436083E+00 5.0331513E+00 1.1695961E+00
EXPONENTS 3.8038896E-01 5.0331513E+00 1.1695961E+00 3.8038896E-01 5.0331513E+00
EXPONENTS 1.1695961E+00 3.8038896E-01 5.0331513E+00 1.1695961E+00 3.8038896E-01
EXPONENTS 3.4252509E+00 6.2391373E-01 1.6885540E-01 3.4252509E+00 6.2391373E-01
EXPONENTS 1.6885540E-01
MO 1 OCC NO = 2.00000262 ORB. ENERGY = 0.00000000
4.26538805E+00 4.12529763E+00 1.28567508E+00 3.14938996E-03 -4.21256350E-03
-3.17928452E-03 1.89424103E-02 1.19114959E-02 1.88698107E-03 2.51374317E-02
1.58070916E-02 2.50410889E-03 -1.10677341E-13 -6.95968823E-14 -1.10253154E-14
-9.14232625E-04 -8.84205993E-04 -2.75568387E-04 -9.14232686E-04 -8.84206051E-04
-2.75568405E-04
MO 2 OCC NO = 1.99897607 ORB. ENERGY = 0.00000000
2.23248562E-13 2.15916290E-13 6.72916765E-14 -1.52982561E-14 2.04626534E-14
1.54434698E-14 3.34461825E-14 2.10318571E-14 3.33179952E-15 -6.68059074E-14
-4.20093473E-14 -6.65498641E-15 1.67545020E+00 1.05356804E+00 1.66902879E-01
7.42825480E-15 7.18428465E-15 2.23902772E-15 -8.77077699E-15 -8.48271366E-15
-2.64369133E-15
MO 3 OCC NO = 1.99837473 ORB. ENERGY = 0.00000000
9.04210073E-01 8.74512617E-01 2.72547385E-01 2.39074800E-01 -3.19781860E-01
-2.41344140E-01 3.23529583E-01 2.03444084E-01 3.22289609E-02 4.29338312E-01
2.69979452E-01 4.27692811E-02 1.08724212E-13 6.83687020E-14 1.08307511E-14
8.89627830E-03 8.60409306E-03 2.68151999E-03 8.89628157E-03 8.60409622E-03
2.68152097E-03
MO 4 OCC NO = 1.98781956 ORB. ENERGY = 0.00000000
1.96790820E-01 1.90327513E-01 5.93167726E-02 4.83591191E-03 -6.46842285E-03
-4.88181522E-03 -7.12304337E-01 -4.47916082E-01 -7.09574327E-02 -9.45260919E-01
-5.94405432E-01 -9.41638070E-02 -6.27791642E-16 -3.94772231E-16 -6.25385540E-17
-9.23498403E-02 -8.93167450E-02 -2.78361282E-02 -9.23499992E-02 -8.93168987E-02
-2.78361761E-02
MO 5 OCC NO = 1.98567106 ORB. ENERGY = 0.00000000
1.06635172E-07 1.03132895E-07 3.21420188E-08 1.92546648E-09 -2.57546697E-09
-1.94374334E-09 -8.06158016E-01 -5.06933794E-01 -8.03068299E-02 6.07482645E-01
3.82001389E-01 6.05154380E-02 1.10211093E-13 6.93036927E-14 1.09788693E-14
-1.23807230E-01 -1.19740963E-01 -3.73180280E-02 1.23807106E-01 1.19740843E-01
3.73179907E-02
MO 6 OCC NO = 0.01506365 ORB. ENERGY = 0.00000000
-8.12387658E-07 -7.85705975E-07 -2.44870233E-07 -2.91108402E-07 3.89381006E-07
2.93871654E-07 1.30729459E+00 8.22061922E-01 1.30228420E-01 -9.85114723E-01
-6.19466573E-01 -9.81339128E-02 -2.00476433E-16 -1.26064961E-16 -1.99708078E-17
-2.23911845E-01 -2.16557788E-01 -6.74916035E-02 2.23911198E-01 2.16557162E-01
6.74914085E-02
MO 7 OCC NO = 0.01409230 ORB. ENERGY = 0.00000000
5.40577887E-01 5.22823397E-01 1.62941217E-01 1.97915319E-01 -2.64727728E-01
-1.99793966E-01 -7.46142676E-01 -4.69194538E-01 -7.43282977E-02 -9.90169048E-01
-6.22644869E-01 -9.86374082E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.14098049E-01 2.07066312E-01 6.45335250E-02 2.14098755E-01 2.07066995E-01
6.45337378E-02
END DATA
MP2 ENERGY = -75.0022821133 VIRIAL(-V/T) = 2.00623896
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
|
