GAUSSIAN 8 MOL ORBITALS 90 PRIMITIVES 2 NUCLEI O 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 8.0 O 2 (CENTRE 2) 0.00000000 0.00000000 2.38071459 CHARGE = 8.0 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 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 CENTRE ASSIGNMENTS 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 CENTRE ASSIGNMENTS 2 2 2 2 2 2 2 2 2 2 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 TYPE ASSIGNMENTS 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 1 2 3 4 5 TYPE ASSIGNMENTS 6 7 8 9 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 TYPE ASSIGNMENTS 1 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 TYPE ASSIGNMENTS 1 2 3 4 5 6 7 8 9 10 EXPONENTS 1.1720000E+04 1.7590000E+03 4.0080000E+02 1.1370000E+02 3.7030000E+01 EXPONENTS 1.3270000E+01 5.0250000E+00 1.0130000E+00 1.1720000E+04 1.7590000E+03 EXPONENTS 4.0080000E+02 1.1370000E+02 3.7030000E+01 1.3270000E+01 5.0250000E+00 EXPONENTS 1.0130000E+00 3.0230000E-01 1.7700000E+01 3.8540000E+00 1.0460000E+00 EXPONENTS 1.7700000E+01 3.8540000E+00 1.0460000E+00 1.7700000E+01 3.8540000E+00 EXPONENTS 1.0460000E+00 2.7530000E-01 2.7530000E-01 2.7530000E-01 1.1850000E+00 EXPONENTS 1.1850000E+00 1.1850000E+00 1.1850000E+00 1.1850000E+00 1.1850000E+00 EXPONENTS 7.8960000E-02 6.8560000E-02 6.8560000E-02 6.8560000E-02 3.3200000E-01 EXPONENTS 3.3200000E-01 3.3200000E-01 3.3200000E-01 3.3200000E-01 3.3200000E-01 EXPONENTS 1.1720000E+04 1.7590000E+03 4.0080000E+02 1.1370000E+02 3.7030000E+01 EXPONENTS 1.3270000E+01 5.0250000E+00 1.0130000E+00 1.1720000E+04 1.7590000E+03 EXPONENTS 4.0080000E+02 1.1370000E+02 3.7030000E+01 1.3270000E+01 5.0250000E+00 EXPONENTS 1.0130000E+00 3.0230000E-01 1.7700000E+01 3.8540000E+00 1.0460000E+00 EXPONENTS 1.7700000E+01 3.8540000E+00 1.0460000E+00 1.7700000E+01 3.8540000E+00 EXPONENTS 1.0460000E+00 2.7530000E-01 2.7530000E-01 2.7530000E-01 1.1850000E+00 EXPONENTS 1.1850000E+00 1.1850000E+00 1.1850000E+00 1.1850000E+00 1.1850000E+00 EXPONENTS 7.8960000E-02 6.8560000E-02 6.8560000E-02 6.8560000E-02 3.3200000E-01 EXPONENTS 3.3200000E-01 3.3200000E-01 3.3200000E-01 3.3200000E-01 3.3200000E-01 MO 1 OCC NO = 2.00000000 ORB. ENERGY = -20.76145188 -4.03275063E-01 -7.49176276E-01 -1.25737704E+00 -1.84004711E+00 -2.14261512E+00 -1.57316749E+00 -4.58555304E-01 -7.87059739E-03 2.10901903E-04 4.01437128E-04 6.56931801E-04 1.04782456E-03 1.24587167E-03 1.34580577E-03 4.59341463E-04 -6.58588164E-04 6.25342050E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.39777265E-03 -3.48077596E-03 -1.51536141E-03 0.00000000E+00 0.00000000E+00 2.34424531E-04 1.54200104E-04 -2.06360148E-04 5.21600437E-05 -9.03838687E-04 0.00000000E+00 0.00000000E+00 -3.85702525E-05 0.00000000E+00 0.00000000E+00 -7.28153436E-06 -9.59978584E-05 -9.18114392E-05 1.87809298E-04 1.04943559E-05 0.00000000E+00 0.00000000E+00 -4.03275063E-01 -7.49176276E-01 -1.25737704E+00 -1.84004711E+00 -2.14261512E+00 -1.57316749E+00 -4.58555304E-01 -7.87059739E-03 2.10901903E-04 4.01437128E-04 6.56931801E-04 1.04782456E-03 1.24587167E-03 1.34580577E-03 4.59341463E-04 -6.58588164E-04 6.25342050E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.39777265E-03 3.48077596E-03 1.51536141E-03 0.00000000E+00 0.00000000E+00 -2.34424531E-04 1.54200104E-04 -2.06360148E-04 5.21600437E-05 -9.03838687E-04 0.00000000E+00 0.00000000E+00 -3.85702525E-05 0.00000000E+00 0.00000000E+00 7.28153436E-06 -9.59978584E-05 -9.18114392E-05 1.87809298E-04 1.04943559E-05 0.00000000E+00 0.00000000E+00 MO 2 OCC NO = 2.00000000 ORB. ENERGY = -20.76066754 -4.03634121E-01 -7.49843309E-01 -1.25849655E+00 -1.84168540E+00 -2.14452281E+00 -1.57456816E+00 -4.58963581E-01 -7.87760502E-03 4.72684358E-04 8.99721854E-04 1.47234986E-03 2.34843911E-03 2.79231265E-03 3.01629017E-03 1.02950007E-03 -1.47606219E-03 3.79264059E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.96661145E-03 -2.34803175E-03 -1.02221940E-03 0.00000000E+00 0.00000000E+00 2.37308709E-03 5.35281867E-04 1.10846028E-04 -6.46127895E-04 -1.06395957E-03 0.00000000E+00 0.00000000E+00 4.85832039E-04 0.00000000E+00 0.00000000E+00 4.96541274E-05 -3.02770796E-04 -3.02730846E-04 6.05501642E-04 1.00145577E-07 0.00000000E+00 0.00000000E+00 4.03634121E-01 7.49843309E-01 1.25849655E+00 1.84168540E+00 2.14452281E+00 1.57456816E+00 4.58963581E-01 7.87760502E-03 -4.72684358E-04 -8.99721854E-04 -1.47234986E-03 -2.34843911E-03 -2.79231265E-03 -3.01629017E-03 -1.02950007E-03 1.47606219E-03 -3.79264059E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -2.96661145E-03 -2.34803175E-03 -1.02221940E-03 0.00000000E+00 0.00000000E+00 2.37308709E-03 -5.35281867E-04 -1.10846028E-04 6.46127895E-04 1.06395957E-03 0.00000000E+00 0.00000000E+00 -4.85832039E-04 0.00000000E+00 0.00000000E+00 4.96541274E-05 3.02770796E-04 3.02730846E-04 -6.05501642E-04 -1.00145577E-07 0.00000000E+00 0.00000000E+00 MO 3 OCC NO = 2.00000000 ORB. ENERGY = -1.62141453 1.11403982E-03 2.06958545E-03 3.47348055E-03 5.08309572E-03 5.91893420E-03 4.34584576E-03 1.26675045E-03 2.17423781E-05 8.39084150E-02 1.59713842E-01 2.61363721E-01 4.16882430E-01 4.95676502E-01 5.35435800E-01 1.82751382E-01 -2.62022714E-01 -8.16183250E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.51991599E-01 -3.57745072E-01 -1.55744892E-01 0.00000000E+00 0.00000000E+00 -1.39084467E-02 2.36859967E-02 2.45609178E-02 -4.82469145E-02 2.19321873E-03 0.00000000E+00 0.00000000E+00 -1.88798040E-04 0.00000000E+00 0.00000000E+00 3.18893189E-04 1.52886579E-03 1.76245507E-03 -3.29132086E-03 5.85552679E-04 0.00000000E+00 0.00000000E+00 1.11403982E-03 2.06958545E-03 3.47348055E-03 5.08309572E-03 5.91893420E-03 4.34584576E-03 1.26675045E-03 2.17423781E-05 8.39084150E-02 1.59713842E-01 2.61363721E-01 4.16882430E-01 4.95676502E-01 5.35435800E-01 1.82751382E-01 -2.62022714E-01 -8.16183250E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.51991599E-01 3.57745072E-01 1.55744892E-01 0.00000000E+00 0.00000000E+00 1.39084467E-02 2.36859967E-02 2.45609178E-02 -4.82469145E-02 2.19321873E-03 0.00000000E+00 0.00000000E+00 -1.88798040E-04 0.00000000E+00 0.00000000E+00 -3.18893189E-04 1.52886579E-03 1.76245507E-03 -3.29132086E-03 5.85552679E-04 0.00000000E+00 0.00000000E+00 MO 4 OCC NO = 2.00000000 ORB. ENERGY = -1.12824742 -7.05949655E-04 -1.31146402E-03 -2.20109044E-03 -3.22107846E-03 -3.75073627E-03 -2.75389466E-03 -8.02719999E-04 -1.37778058E-05 9.08183525E-02 1.72866428E-01 2.82887272E-01 4.51213093E-01 5.36495932E-01 5.79529446E-01 1.97801131E-01 -2.83600533E-01 -1.49906550E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.21526117E-01 3.33632066E-01 1.45247256E-01 0.00000000E+00 0.00000000E+00 -5.68053187E-03 -8.57589740E-03 -1.03169005E-02 1.88927979E-02 -4.36428009E-03 0.00000000E+00 0.00000000E+00 -1.01831451E-02 0.00000000E+00 0.00000000E+00 -7.80330357E-04 2.72869925E-03 2.23624796E-03 -4.96494721E-03 -1.23445813E-03 0.00000000E+00 0.00000000E+00 7.05949655E-04 1.31146402E-03 2.20109044E-03 3.22107846E-03 3.75073627E-03 2.75389466E-03 8.02719999E-04 1.37778058E-05 -9.08183525E-02 -1.72866428E-01 -2.82887272E-01 -4.51213093E-01 -5.36495932E-01 -5.79529446E-01 -1.97801131E-01 2.83600533E-01 1.49906550E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.21526117E-01 3.33632066E-01 1.45247256E-01 0.00000000E+00 0.00000000E+00 -5.68053187E-03 8.57589740E-03 1.03169005E-02 -1.88927979E-02 4.36428009E-03 0.00000000E+00 0.00000000E+00 1.01831451E-02 0.00000000E+00 0.00000000E+00 -7.80330357E-04 -2.72869925E-03 -2.23624796E-03 4.96494721E-03 1.23445813E-03 0.00000000E+00 0.00000000E+00 MO 5 OCC NO = 2.00000000 ORB. ENERGY = -0.75517866 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 8.49238712E-01 6.72160643E-01 2.92626217E-01 1.25309735E+00 9.91809142E-01 4.31785704E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.19846526E-02 6.19506106E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.58514651E-02 6.76563002E-02 0.00000000E+00 2.81668840E-04 4.15617507E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.91296031E-03 2.82267572E-03 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 8.49238712E-01 6.72160643E-01 2.92626217E-01 1.25309735E+00 9.91809142E-01 4.31785704E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.19846526E-02 6.19506106E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.58514651E-02 -6.76563002E-02 0.00000000E+00 2.81668840E-04 4.15617507E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.91296031E-03 -2.82267572E-03 MO 6 OCC NO = 2.00000000 ORB. ENERGY = -0.73048016 -1.58246008E-03 -2.93978392E-03 -4.93397471E-03 -7.22038468E-03 -8.40766811E-03 -6.17314326E-03 -1.79938094E-03 -3.08843945E-05 2.85586024E-02 5.43593167E-02 8.89563056E-02 1.41887790E-01 1.68705703E-01 1.82237957E-01 6.22002459E-02 -8.91805967E-02 -6.26454813E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.48650468E+00 1.17654781E+00 5.12211979E-01 0.00000000E+00 0.00000000E+00 7.11527118E-02 -2.88593012E-02 -3.00667094E-02 5.89260105E-02 -3.02668474E-03 0.00000000E+00 0.00000000E+00 -3.81176051E-03 0.00000000E+00 0.00000000E+00 1.69810284E-04 -2.92259451E-03 -3.10826344E-03 6.03085795E-03 -4.65427780E-04 0.00000000E+00 0.00000000E+00 -1.58246008E-03 -2.93978392E-03 -4.93397471E-03 -7.22038468E-03 -8.40766811E-03 -6.17314326E-03 -1.79938094E-03 -3.08843945E-05 2.85586024E-02 5.43593167E-02 8.89563056E-02 1.41887790E-01 1.68705703E-01 1.82237957E-01 6.22002459E-02 -8.91805967E-02 -6.26454813E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.48650468E+00 -1.17654781E+00 -5.12211979E-01 0.00000000E+00 0.00000000E+00 -7.11527118E-02 -2.88593012E-02 -3.00667094E-02 5.89260105E-02 -3.02668474E-03 0.00000000E+00 0.00000000E+00 -3.81176051E-03 0.00000000E+00 0.00000000E+00 -1.69810284E-04 -2.92259451E-03 -3.10826344E-03 6.03085795E-03 -4.65427780E-04 0.00000000E+00 0.00000000E+00 MO 7 OCC NO = 2.00000000 ORB. ENERGY = -0.63244709 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 1.13578710E+00 8.98959712E-01 3.91363556E-01 -7.69736188E-01 -6.09235500E-01 -2.65231654E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.72631524E-02 -4.55850243E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.03598649E-02 -6.12379361E-02 0.00000000E+00 9.51731806E-04 -6.44999764E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.31739388E-03 -6.31450669E-03 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 1.13578710E+00 8.98959712E-01 3.91363556E-01 -7.69736188E-01 -6.09235500E-01 -2.65231654E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.72631524E-02 -4.55850243E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.03598649E-02 6.12379361E-02 0.00000000E+00 9.51731806E-04 -6.44999764E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -9.31739388E-03 6.31450669E-03 MO 8 OCC NO = 2.00000000 ORB. ENERGY = -0.49213377 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 9.56152790E-01 7.56781651E-01 3.29466108E-01 1.41085481E+00 1.11667198E+00 4.86144944E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.06882395E-02 8.95487580E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.26676943E-02 -1.86918635E-02 0.00000000E+00 1.88596264E-03 2.78283921E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.99903849E-04 1.03274573E-03 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 -9.56152790E-01 -7.56781651E-01 -3.29466108E-01 -1.41085481E+00 -1.11667198E+00 -4.86144944E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.06882395E-02 -8.95487580E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.26676943E-02 -1.86918635E-02 0.00000000E+00 -1.88596264E-03 -2.78283921E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.99903849E-04 1.03274573E-03 END DATA RHF ENERGY = -149.9554913308 VIRIAL(-V/T) = 2.00297141 ----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM ----- ¾Ã¾Ã¾«Æ·¹ú²ú99¾Ã¾ÃÏ㽶