TITLE GAUSSIAN 13 MOL ORBITALS 69 PRIMITIVES 1 NUCLEI Al 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 13.0 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 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 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 TYPE ASSIGNMENTS 3 3 3 3 4 4 4 4 4 2 3 4 2 3 4 2 3 4 2 3 TYPE ASSIGNMENTS 4 5 5 6 6 7 7 8 8 9 9 10 10 5 6 7 8 9 10 11 TYPE ASSIGNMENTS 12 13 17 14 15 18 19 16 20 EXPONENTS 0.3779255D+05 0.5668068D+04 0.1289858D+04 0.3648660D+03 0.1185763D+03 EXPONENTS 0.4202487D+02 0.1549950D+02 0.7520803D+02 0.2303141D+02 0.3634880D+01 EXPONENTS 0.1606505D+01 0.7610339D+00 0.1655671D+00 0.6004158D-01 0.4525230D+03 EXPONENTS 0.1070820D+03 0.3413102D+02 0.1258704D+02 0.4981192D+01 0.4525230D+03 EXPONENTS 0.1070820D+03 0.3413102D+02 0.1258704D+02 0.4981192D+01 0.4525230D+03 EXPONENTS 0.1070820D+03 0.3413102D+02 0.1258704D+02 0.4981192D+01 0.2007035D+01 EXPONENTS 0.2007035D+01 0.2007035D+01 0.8008371D+00 0.8008371D+00 0.8008371D+00 EXPONENTS 0.2017893D+00 0.2017893D+00 0.2017893D+00 0.5789555D-01 0.5789555D-01 EXPONENTS 0.5789555D-01 0.1570000D+01 0.3330000D+00 0.1570000D+01 0.3330000D+00 EXPONENTS 0.1570000D+01 0.3330000D+00 0.1570000D+01 0.3330000D+00 0.1570000D+01 EXPONENTS 0.3330000D+00 0.1570000D+01 0.3330000D+00 0.1110000D+00 0.1110000D+00 EXPONENTS 0.1110000D+00 0.1110000D+00 0.1110000D+00 0.1110000D+00 0.2440000D+00 EXPONENTS 0.2440000D+00 0.2440000D+00 0.2440000D+00 0.2440000D+00 0.2440000D+00 EXPONENTS 0.2440000D+00 0.2440000D+00 0.2440000D+00 0.2440000D+00 MO 1 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -56.176624 0.10823621D+01 0.20161575D+01 0.34094785D+01 0.51438414D+01 0.63443280D+01 0.53099851D+01 0.18195851D+01 -0.30863714D-01 -0.58018868D-01 0.56596946D-01 -0.62485437D-02 -0.13715845D-02 0.43568980D-03 -0.95303825D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.83501442D-06 0.27676871D-06 0.83501442D-06 0.27676871D-06 -0.16700288D-05 -0.55353743D-06 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.60125356D-08 0.60125355D-08 -0.12025071D-07 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 2 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -4.201758 -0.29286474D+00 -0.54553041D+00 -0.92253419D+00 -0.13918168D+01 -0.17166436D+01 -0.14367718D+01 -0.49234200D+00 -0.39181359D+00 -0.73654715D+00 0.71849592D+00 0.54113994D+00 0.11878274D+00 0.34125247D-02 -0.53973744D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.19481816D-03 0.64573221D-04 0.19481816D-03 0.64573221D-04 -0.38963631D-03 -0.12914644D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.69519603D-05 -0.69519603D-05 0.13903921D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 3 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.731440 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.47216836D+01 0.62611815D+01 0.70431147D+01 0.62434038D+01 0.37972673D+01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.13615407D+01 0.00000000D+00 0.00000000D+00 0.22173462D+00 0.00000000D+00 0.00000000D+00 0.28162229D-02 0.00000000D+00 0.00000000D+00 -0.96447670D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.23158606D-05 0.00000000D+00 0.00000000D+00 -0.23158607D-05 0.00000000D+00 0.00000000D+00 0.92634425D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 4 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.731440 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.47216836D+01 0.62611815D+01 0.70431147D+01 0.62434038D+01 0.37972673D+01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.13615407D+01 0.00000000D+00 0.00000000D+00 0.22173462D+00 0.00000000D+00 0.00000000D+00 0.28162229D-02 0.00000000D+00 0.00000000D+00 -0.96447670D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.23158606D-05 0.00000000D+00 0.00000000D+00 -0.23158607D-05 0.00000000D+00 0.00000000D+00 0.92634425D-05 0.00000000D+00 0.00000000D+00 MO 5 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.729287 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.47329210D+01 0.62760828D+01 0.70598769D+01 0.62582628D+01 0.38063046D+01 0.00000000D+00 0.00000000D+00 0.13618911D+01 0.00000000D+00 0.00000000D+00 0.21969365D+00 0.00000000D+00 0.00000000D+00 0.28683774D-02 0.00000000D+00 0.00000000D+00 -0.98993784D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.33527726D-06 0.00000000D+00 0.00000000D+00 0.50291588D-06 0.00000000D+00 0.00000000D+00 0.50291588D-06 0.00000000D+00 MO 6 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -0.328871 0.70623272D-01 0.13155269D+00 0.22246578D+00 0.33563159D+00 0.41396239D+00 0.34647233D+00 0.11872649D+00 0.11303830D+00 0.21249399D+00 -0.20728621D+00 -0.27488507D+00 -0.60338555D-01 0.13196171D+00 0.37210162D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.28311399D-02 -0.93839213D-03 -0.28311399D-02 -0.93839213D-03 0.56622799D-02 0.18767843D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.48382689D-03 -0.48382689D-03 0.96765378D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 7 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -0.142556 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.96030525D+00 -0.12734113D+01 -0.14324424D+01 -0.12697957D+01 -0.77229565D+00 0.00000000D+00 0.00000000D+00 -0.31259737D+00 0.00000000D+00 0.00000000D+00 0.93863687D-03 0.00000000D+00 0.00000000D+00 0.96550358D-01 0.00000000D+00 0.00000000D+00 0.24610580D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.20294007D-03 0.00000000D+00 0.00000000D+00 -0.30441010D-03 0.00000000D+00 0.00000000D+00 -0.30441010D-03 0.00000000D+00 MO 38 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -56.174458 0.10823664D+01 0.20161655D+01 0.34094920D+01 0.51438617D+01 0.63443530D+01 0.53100060D+01 0.18195923D+01 -0.30815798D-01 -0.57928792D-01 0.56509078D-01 -0.62346638D-02 -0.13685378D-02 0.43547764D-03 -0.95134788D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.45247223D-06 0.14997365D-06 0.45247223D-06 0.14997365D-06 -0.90494446D-06 -0.29994729D-06 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.97317813D-08 -0.97317812D-08 0.19463563D-07 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 39 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -4.199318 -0.29288600D+00 -0.54557002D+00 -0.92260117D+00 -0.13919179D+01 -0.17167682D+01 -0.14368762D+01 -0.49237774D+00 -0.39137958D+00 -0.73573128D+00 0.71770004D+00 0.54152817D+00 0.11886796D+00 0.33542018D-02 -0.54298762D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.40949952D-03 0.13573018D-03 0.40949952D-03 0.13573018D-03 -0.81899904D-03 -0.27146036D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.81455226D-05 -0.81455226D-05 0.16291045D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 40 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.730305 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.47202504D+01 0.62592810D+01 0.70409768D+01 0.62415087D+01 0.37961147D+01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.13610090D+01 0.00000000D+00 0.00000000D+00 0.22223012D+00 0.00000000D+00 0.00000000D+00 0.27955159D-02 0.00000000D+00 0.00000000D+00 -0.96276305D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.16924777D-04 0.00000000D+00 0.00000000D+00 0.16924777D-04 0.00000000D+00 0.00000000D+00 -0.67699109D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 41 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.730305 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.47202504D+01 0.62592810D+01 0.70409768D+01 0.62415087D+01 0.37961147D+01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.13610090D+01 0.00000000D+00 0.00000000D+00 0.22223012D+00 0.00000000D+00 0.00000000D+00 0.27955159D-02 0.00000000D+00 0.00000000D+00 -0.96276305D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.16924777D-04 0.00000000D+00 0.00000000D+00 0.16924777D-04 0.00000000D+00 0.00000000D+00 -0.67699109D-04 0.00000000D+00 0.00000000D+00 MO 42 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -2.720316 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.47253954D+01 0.62661035D+01 0.70486514D+01 0.62483118D+01 0.38002524D+01 0.00000000D+00 0.00000000D+00 0.13634959D+01 0.00000000D+00 0.00000000D+00 0.22068885D+00 0.00000000D+00 0.00000000D+00 0.26401740D-02 0.00000000D+00 0.00000000D+00 -0.90485540D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.33220078D-04 0.00000000D+00 0.00000000D+00 0.49830117D-04 0.00000000D+00 0.00000000D+00 0.49830117D-04 0.00000000D+00 MO 43 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -0.299139 0.70969143D-01 0.13219695D+00 0.22355529D+00 0.33727531D+00 0.41598973D+00 0.34816915D+00 0.11930794D+00 0.11609346D+00 0.21823721D+00 -0.21288867D+00 -0.27563832D+00 -0.60503897D-01 0.13499557D+00 0.35765977D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.84650289D-02 0.28057661D-02 0.84650289D-02 0.28057661D-02 -0.16930058D-01 -0.56115323D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.57366273D-03 0.57366273D-03 -0.11473255D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 END DATA TOTAL ENERGY = -242.248920154665 THE VIRIAL(-V/T)= 2.00179783