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Water
SP RCIS-FC STO-3G
Number of atoms I 3
Info1-9 I N= 9
12 12 0 0 0 110
1 101 1
Charge I 0
Multiplicity I 1
Number of electrons I 10
Number of alpha electrons I 5
Number of beta electrons I 5
Number of basis functions I 7
Number of independent functions I 7
Number of point charges in /Mol/ I 0
Number of translation vectors I 0
Atomic numbers I N= 3
8 1 1
Nuclear charges R N= 3
8.00000000E+00 1.00000000E+00 1.00000000E+00
Current cartesian coordinates R N= 9
-2.46519033E-32 1.38777878E-17 2.25178584E-01 1.47911420E-31 1.49411037E+00
-9.00714337E-01 -1.82975748E-16 -1.49411037E+00 -9.00714337E-01
Force Field I 0
Int Atom Types I N= 3
0 0 0
MM charges R N= 3
0.00000000E+00 0.00000000E+00 0.00000000E+00
Integer atomic weights I N= 3
16 1 1
Real atomic weights R N= 3
1.59949146E+01 1.00782504E+00 1.00782504E+00
Atom fragment info I N= 3
0 0 0
Atom residue num I N= 3
0 0 0
Nuclear spins I N= 3
0 1 1
Nuclear ZEff R N= 3
-5.60000000E+00 -1.00000000E+00 -1.00000000E+00
Nuclear QMom R N= 3
0.00000000E+00 0.00000000E+00 0.00000000E+00
Nuclear GFac R N= 3
0.00000000E+00 2.79284600E+00 2.79284600E+00
MicOpt I N= 3
-1 -1 -1
Number of contracted shells I 4
Number of primitive shells I 12
Pure/Cartesian d shells I 0
Pure/Cartesian f shells I 0
Highest angular momentum I 1
Largest degree of contraction I 3
Shell types I N= 4
0 -1 0 0
Number of primitives per shell I N= 4
3 3 3 3
Shell to atom map I N= 4
1 1 2 3
Primitive exponents R N= 12
1.30709321E+02 2.38088661E+01 6.44360831E+00 5.03315132E+00 1.16959612E+00
3.80388960E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00
6.23913730E-01 1.68855404E-01
Contraction coefficients R N= 12
1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01
7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01
5.35328142E-01 4.44634542E-01
P(S=P) Contraction coefficients R N= 12
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01
3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
Coordinates of each shell R N= 12
-9.02050610E-33 0.00000000E+00 2.25178584E-01 -9.02050610E-33 0.00000000E+00
2.25178584E-01 1.54906638E-31 1.49411037E+00 -9.00714337E-01 -1.82975748E-16
-1.49411037E+00 -9.00714337E-01
Constraint Structure R N= 9
-9.02050610E-33 0.00000000E+00 2.25178584E-01 1.54906638E-31 1.49411037E+00
-9.00714337E-01 -1.82975748E-16 -1.49411037E+00 -9.00714337E-01
Num ILSW I 100
ILSW I N= 100
0 0 0 0 2 0
0 0 0 0 0 -1
0 0 0 0 0 0
0 0 0 0 0 0
1 0 0 0 0 0
0 0 100000 0 -1 0
0 0 0 0 0 0
0 0 0 1 1 0
0 0 1 0 0 0
0 0 4 40 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
Num RLSW I 40
RLSW R N= 40
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.00000000E+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 1.00000000E+00 1.00000000E+00
MxBond I 2
NBond I N= 3
2 1 1
IBond I N= 6
2 3 1 0 1 0
RBond R N= 6
1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00
0.00000000E+00
Virial Ratio R 2.006004929733181E+00
SCF Energy R -7.496432879130536E+01
MP2 Energy R -7.500228212778517E+01
CIS Energy R -7.459032049888872E+01
Total Energy R -7.459032049888872E+01
Post-SCF wavefunction norm R 1.000000000000000E+00
RMS Density R 2.882745380908822E-10
External E-field R N= 35
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
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
IOpCl I 0
IROHF I 0
Alpha Orbital Energies R N= 7
-2.02437548E+01 -1.25064474E+00 -6.03166234E-01 -4.45469869E-01 -3.88214643E-01
5.70748219E-01 7.08591547E-01
Alpha MO coefficients R N= 49
9.94202990E-01 2.59157123E-02 0.00000000E+00 0.00000000E+00 -3.99311319E-03
-5.62726388E-03 -5.62726388E-03 -2.34217947E-01 8.45881886E-01 0.00000000E+00
0.00000000E+00 -1.17047746E-01 1.56449280E-01 1.56449280E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 6.03305187E-01 0.00000000E+00 4.46376722E-01
-4.46376722E-01 -1.00458170E-01 5.21395177E-01 0.00000000E+00 0.00000000E+00
7.74266754E-01 -2.89064164E-01 -2.89064164E-01 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-1.28350477E-01 8.32525355E-01 0.00000000E+00 0.00000000E+00 -7.32626229E-01
-7.75800553E-01 -7.75800553E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
9.76484495E-01 0.00000000E+00 -8.08915578E-01 8.08915578E-01
Total SCF Density R N= 28
2.10677895E+00 -4.49467291E-01 1.97608144E+00 4.01850946E-33 -2.25259403E-32
2.00000000E+00 0.00000000E+00 0.00000000E+00 1.04770589E-31 7.27954297E-01
-1.08673406E-01 6.09173798E-01 -1.87098464E-31 3.77373431E-48 1.22641025E+00
-2.63980298E-02 -3.70497675E-02 4.31408308E-32 5.38602783E-01 -4.84204674E-01
6.14636624E-01 -2.63980298E-02 -3.70497675E-02 -9.24446373E-33 -5.38602783E-01
-4.84204674E-01 -1.82372087E-01 6.14636624E-01
Total CI Rho(1) Density R N= 28
2.12325280E+00 -5.56322318E-01 2.66917991E+00 4.01850946E-33 -2.25259403E-32
1.00000000E+00 0.00000000E+00 0.00000000E+00 1.04770589E-31 7.27954297E-01
-1.46404804E-02 -7.56113614E-04 -1.87098464E-31 3.77373431E-48 1.76315144E+00
7.31763412E-02 -6.82923398E-01 4.31408308E-32 5.38602783E-01 8.41671587E-02
1.21650312E+00 7.31763412E-02 -6.82923398E-01 -9.24446373E-33 -5.38602783E-01
8.41671587E-02 4.19494410E-01 1.21650312E+00
Total CI Density R N= 28
2.12069260E+00 -5.41779191E-01 2.58823080E+00 8.42072834E-18 -5.49479662E-17
1.00000000E+00 -8.00532767E-18 3.39195289E-17 4.00280008E-17 9.38242686E-01
-1.67565703E-02 1.19280544E-03 4.83535150E-17 9.61498135E-17 1.82240899E+00
6.38342439E-02 -6.34798124E-01 1.80440775E-17 5.29296441E-01 1.06382460E-01
1.06821500E+00 6.38342439E-02 -6.34798124E-01 8.43621268E-17 -5.29296441E-01
1.06382460E-01 5.28985339E-01 1.06821500E+00
QEq coupling tensors R N= 18
-1.10421978E+00 9.45902128E-17 -1.07150726E+00 -3.93589694E-17 -8.32667268E-17
2.17572705E+00 1.87576479E-01 -1.34526885E-17 -1.88797111E-01 6.37486896E-18
3.06801689E-01 1.22063146E-03 1.87576479E-01 -2.95365222E-17 -1.88797111E-01
-4.02127673E-17 -3.06801689E-01 1.22063146E-03
Mulliken Charges R N= 3
8.24180622E-02 -4.12090311E-02 -4.12090311E-02
ONIOM Charges I N= 16
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
ONIOM Multiplicities I N= 16
1 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
Atom Layers I N= 3
1 1 1
Atom Modifiers I N= 3
0 0 0
Force Field I 0
Int Atom Modified Types I N= 3
0 0 0
Link Atoms I N= 3
0 0 0
Atom Modified MM Charges R N= 3
0.00000000E+00 0.00000000E+00 0.00000000E+00
Link Distances R N= 12
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
Cartesian Gradient R N= 9
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
Dipole Moment R N= 3
2.16674571E-17 0.00000000E+00 2.11149964E-02
Quadrupole Moment R N= 6
4.71797326E-01 -2.30409663E-01 -2.41387663E-01 -3.16881264E-17 -2.46054138E-17
0.00000000E+00
ETran NETS I 20
ETran NETV I 256
ETran scalars I N= 20
16 16 1 10 1 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0
ETran spin I N= 16
2 0 2 2 2 0
0 2 0 2 0 0
2 2 0 0
ETran sym I N= 16
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0
ETran state values R N= 256
-7.45903205E+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 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -7.45150078E+01 -1.05811434E-01 2.66804192E-17 1.08790424E-17
-1.38358938E-01 -3.38454896E-17 -2.55044058E-17 7.62127943E-18 5.00709431E-01
0.00000000E+00 1.57746845E-17 5.25018860E-17 2.05991500E-17 0.00000000E+00
3.35547656E-02 2.79793703E-17 -7.45132558E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.44901151E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.44450053E+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 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-7.44407759E+01 0.00000000E+00 -2.78192721E-17 -1.13434140E-17 0.00000000E+00
3.52901834E-17 2.65930607E-17 -7.94659354E-18 0.00000000E+00 6.83266614E-01
-1.64480265E-17 -5.47429276E-17 -2.14784241E-17 -8.95388858E-02 0.00000000E+00
-2.91736689E-17 -7.43813543E+01 2.54349125E-17 0.00000000E+00 4.34939546E-01
-6.18359377E-18 0.00000000E+00 -3.24581891E-01 -3.92523115E-17 3.94296088E-17
1.20894759E-17 -1.53769763E-03 7.43006559E-02 5.30707173E-02 6.19527506E-18
9.68414806E-18 0.00000000E+00 -7.43378202E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.42969140E+01 -6.96670888E-18
-3.36747695E-01 1.96261557E-17 2.53892088E-18 1.52661045E-01 0.00000000E+00
-7.35947782E-01 -3.40606304E-17 -1.40979763E-17 0.00000000E+00 7.41215640E-16
0.00000000E+00 -3.06225875E-18 -4.32826410E-18 -4.96379406E-02 -7.42593566E+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 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
-7.41904034E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.57746845E-17 5.25018860E-17 2.05991500E-17
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -7.39318844E+01 0.00000000E+00 3.35547656E-02 2.79793703E-17
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 -7.37297224E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.36128321E+01 0.00000000E+00
0.00000000E+00 0.00000000E+00 -1.64480265E-17 -5.47429276E-17 -2.14784241E-17
-8.95388858E-02 0.00000000E+00 -2.91736689E-17 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.35347645E+01
-1.53769763E-03 7.43006559E-02 5.30707173E-02 6.19527506E-18 9.68414806E-18
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
-7.34975716E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7.41215640E-16 0.00000000E+00 -3.06225875E-18 -4.32826410E-18 -4.96379406E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
|
