TITLE GAUSSIAN 5 MOL ORBITALS 67 PRIMITIVES 3 NUCLEI O 1 (CENTRE 1) 0.00000000 0.00000000 0.21292300 CHARGE = 8.0 H 2 (CENTRE 2) -0.00000000 1.42699057 -0.85169201 CHARGE = 1.0 H 3 (CENTRE 3) -0.00000000 -1.42699057 -0.85169201 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 CENTRE ASSIGNMENTS 3 3 3 3 3 3 3 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 11 12 13 17 14 15 18 19 16 20 1 1 1 1 1 2 3 4 1 TYPE ASSIGNMENTS 1 1 1 1 2 3 4 EXPONENTS 0.2703238D+05 0.4052387D+04 0.9223272D+03 0.2612407D+03 0.8535464D+02 EXPONENTS 0.3103504D+02 0.1226086D+02 0.4998708D+01 0.1170311D+01 0.4647474D+00 EXPONENTS 0.1850454D+00 0.6327495D+02 0.1462705D+02 0.4450122D+01 0.1527580D+01 EXPONENTS 0.6327495D+02 0.1462705D+02 0.4450122D+01 0.1527580D+01 0.6327495D+02 EXPONENTS 0.1462705D+02 0.4450122D+01 0.1527580D+01 0.5293512D+00 0.5293512D+00 EXPONENTS 0.5293512D+00 0.1747842D+00 0.1747842D+00 0.1747842D+00 0.2314000D+01 EXPONENTS 0.2314000D+01 0.2314000D+01 0.2314000D+01 0.2314000D+01 0.2314000D+01 EXPONENTS 0.6450000D+00 0.6450000D+00 0.6450000D+00 0.6450000D+00 0.6450000D+00 EXPONENTS 0.6450000D+00 0.1428000D+01 0.1428000D+01 0.1428000D+01 0.1428000D+01 EXPONENTS 0.1428000D+01 0.1428000D+01 0.1428000D+01 0.1428000D+01 0.1428000D+01 EXPONENTS 0.1428000D+01 0.3406134D+02 0.5123575D+01 0.1164663D+01 0.3272304D+00 EXPONENTS 0.1030724D+00 0.8000000D+00 0.8000000D+00 0.8000000D+00 0.3406134D+02 EXPONENTS 0.5123575D+01 0.1164663D+01 0.3272304D+00 0.1030724D+00 0.8000000D+00 EXPONENTS 0.8000000D+00 0.8000000D+00 MO 1 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -20.555950 0.37456327D+00 0.69938594D+00 0.11961332D+01 0.18725882D+01 0.25612879D+01 0.27514893D+01 0.19150791D+01 0.60509569D+00 0.17571507D-01 -0.34892452D-02 0.75648921D-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 -0.53359380D-02 -0.59071654D-02 -0.51443394D-02 -0.29877660D-02 0.00000000D+00 0.00000000D+00 0.99935053D-03 0.00000000D+00 0.00000000D+00 -0.99887862D-04 -0.16016783D-03 0.15222169D-04 0.14494567D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.26020003D-03 -0.19831544D-03 -0.61884596D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.25015728D-05 0.00000000D+00 0.00000000D+00 -0.19733130D-03 0.00000000D+00 0.00000000D+00 0.20483602D-03 0.00000000D+00 0.10826116D-03 0.19538935D-03 0.28845998D-03 0.17557886D-03 -0.97295158D-04 0.00000000D+00 -0.30478803D-03 0.13992641D-03 0.10826116D-03 0.19538935D-03 0.28845998D-03 0.17557886D-03 -0.97295158D-04 0.00000000D+00 0.30478803D-03 0.13992641D-03 MO 2 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -1.356211 -0.82450421D-01 -0.15395174D+00 -0.26329780D+00 -0.41220188D+00 -0.56380131D+00 -0.60566925D+00 -0.69228607D+00 -0.21873734D+00 0.26234505D+00 0.18532991D+00 0.31259448D-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 -0.18769073D+00 -0.20778356D+00 -0.18095129D+00 -0.10509417D+00 0.00000000D+00 0.00000000D+00 -0.39482639D-01 0.00000000D+00 0.00000000D+00 -0.10573217D-02 -0.30219675D-01 0.24275888D-01 0.59437872D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.80399631D-02 0.55774051D-02 0.24625580D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.76807461D-02 0.00000000D+00 0.00000000D+00 0.25085305D-01 0.00000000D+00 0.00000000D+00 -0.48127544D-01 0.00000000D+00 0.22978065D-01 0.41470731D-01 0.61224658D-01 0.20313558D-01 0.53920697D-03 0.00000000D+00 -0.15771034D-01 0.91761590D-02 0.22978065D-01 0.41470731D-01 0.61224658D-01 0.20313558D-01 0.53920697D-03 0.00000000D+00 0.15771034D-01 0.91761590D-02 MO 3 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -0.727162 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.11287703D+01 0.12496083D+01 0.10882393D+01 0.63203535D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.20594353D+00 0.00000000D+00 0.00000000D+00 0.19253084D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.17413639D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.43658770D-01 0.00000000D+00 0.12181951D-01 0.00000000D+00 0.00000000D+00 -0.49108801D-01 0.00000000D+00 0.00000000D+00 0.12562949D-01 0.00000000D+00 0.00000000D+00 0.36535202D-01 0.65938602D-01 0.97347413D-01 0.56908010D-01 0.63019870D-02 0.00000000D+00 -0.11873785D-01 0.19355161D-01 -0.36535202D-01 -0.65938602D-01 -0.97347413D-01 -0.56908010D-01 -0.63019870D-02 0.00000000D+00 -0.11873785D-01 -0.19355161D-01 MO 4 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -0.580133 -0.27074085D-01 -0.50552833D-01 -0.86458588D-01 -0.13535393D+00 -0.18513434D+00 -0.19888244D+00 -0.23147255D+00 -0.73136948D-01 0.98427454D-01 0.74094536D-01 0.38477318D-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 0.12525596D+01 0.13866497D+01 0.12075837D+01 0.70134905D+00 0.00000000D+00 0.00000000D+00 0.22934664D+00 0.00000000D+00 0.00000000D+00 0.36869282D-01 0.40085069D-01 -0.78204952D-02 -0.32264574D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.13005294D-01 0.68063550D-02 -0.19811649D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.16336340D-02 0.00000000D+00 0.00000000D+00 -0.32600690D-01 0.00000000D+00 0.00000000D+00 0.27699788D-01 0.00000000D+00 -0.21536082D-01 -0.38868245D-01 -0.57382519D-01 -0.36779580D-01 -0.39847204D-02 0.00000000D+00 0.18703117D-01 0.86671866D-02 -0.21536082D-01 -0.38868245D-01 -0.57382519D-01 -0.36779580D-01 -0.39847204D-02 0.00000000D+00 -0.18703117D-01 0.86671866D-02 MO 5 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -0.508713 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.14162126D+01 0.15678222D+01 0.13653604D+01 0.79298370D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.26728205D+00 0.00000000D+00 0.00000000D+00 0.50434781D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.53788799D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.33689536D-01 0.00000000D+00 -0.18404378D-01 0.00000000D+00 0.00000000D+00 0.39274400D-01 0.00000000D+00 0.00000000D+00 0.15938732D-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 0.26152233D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.26152233D-01 0.00000000D+00 0.00000000D+00 END DATA TOTAL ENERGY = -76.059578755439 THE VIRIAL(-V/T)= 1.99996484