b3lyp/6-31G* opted GAUSSIAN 8 MOL ORBITALS 64 PRIMITIVES 4 NUCLEI C 1 (CENTRE 1) 0.00003918 0.99943812 0.00000000 CHARGE = 6.0 H 2 (CENTRE 2) -1.77225847 2.12352068 0.00000000 CHARGE = 1.0 O 3 (CENTRE 3) 0.00003918 -1.28043395 0.00000000 CHARGE = 8.0 H 4 (CENTRE 4) 1.77170989 2.12332223 0.00000000 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 2 2 2 2 3 3 3 3 3 3 3 3 CENTRE ASSIGNMENTS 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 CENTRE ASSIGNMENTS 4 4 4 4 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 1 2 TYPE ASSIGNMENTS 3 4 5 6 7 8 9 10 1 1 1 1 1 1 1 1 1 1 1 1 TYPE ASSIGNMENTS 1 2 2 2 3 3 3 4 4 4 1 2 3 4 5 6 7 8 9 10 TYPE ASSIGNMENTS 1 1 1 1 EXPONENTS 0.3047525D+04 0.4573695D+03 0.1039487D+03 0.2921016D+02 0.9286663D+01 EXPONENTS 0.3163927D+01 0.7868272D+01 0.1881289D+01 0.5442493D+00 0.7868272D+01 EXPONENTS 0.1881289D+01 0.5442493D+00 0.7868272D+01 0.1881289D+01 0.5442493D+00 EXPONENTS 0.7868272D+01 0.1881289D+01 0.5442493D+00 0.1687145D+00 0.1687145D+00 EXPONENTS 0.1687145D+00 0.1687145D+00 0.8000000D+00 0.8000000D+00 0.8000000D+00 EXPONENTS 0.8000000D+00 0.8000000D+00 0.8000000D+00 0.1873114D+02 0.2825394D+01 EXPONENTS 0.6401217D+00 0.1612778D+00 0.5484672D+04 0.8252349D+03 0.1880470D+03 EXPONENTS 0.5296450D+02 0.1689757D+02 0.5799635D+01 0.1553962D+02 0.3599934D+01 EXPONENTS 0.1013762D+01 0.1553962D+02 0.3599934D+01 0.1013762D+01 0.1553962D+02 EXPONENTS 0.3599934D+01 0.1013762D+01 0.1553962D+02 0.3599934D+01 0.1013762D+01 EXPONENTS 0.2700058D+00 0.2700058D+00 0.2700058D+00 0.2700058D+00 0.8000000D+00 EXPONENTS 0.8000000D+00 0.8000000D+00 0.8000000D+00 0.8000000D+00 0.8000000D+00 EXPONENTS 0.1873114D+02 0.2825394D+01 0.6401217D+00 0.1612778D+00 MO 1 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -19.169769 0.16663558D-04 0.30741011D-04 0.49625523D-04 0.64597686D-04 0.55121322D-04 0.19032068D-04 -0.22328316D-03 -0.10291100D-03 0.28857320D-03 -0.33490017D-07 -0.25678021D-07 -0.12815132D-07 0.93105166D-04 0.71387136D-04 0.35627184D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.48650978D-03 0.18173428D-07 0.30328502D-03 0.00000000D+00 -0.23833848D-04 -0.94994776D-03 0.31170225D-05 -0.28367238D-07 0.00000000D+00 0.00000000D+00 0.12895567D-04 0.21873322D-04 0.24902004D-04 -0.33482260D-04 0.82575267D+00 0.15198257D+01 0.24593649D+01 0.32329040D+01 0.27728430D+01 0.94808211D+00 -0.16037619D-01 -0.71559544D-02 0.21131629D-01 0.37799198D-07 0.29122245D-07 0.12786234D-07 0.38262808D-02 0.29479431D-02 0.12943058D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.32594827D-02 -0.98441198D-08 0.32803559D-03 0.00000000D+00 -0.88169030D-02 -0.82580602D-02 -0.88626720D-02 -0.16279086D-07 0.00000000D+00 0.00000000D+00 0.12901030D-04 0.21882589D-04 0.24912554D-04 -0.33521415D-04 MO 2 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -10.289075 0.53245518D+00 0.98227584D+00 0.15856978D+01 0.20641074D+01 0.17613065D+01 0.60813682D+00 -0.19444364D-01 -0.89618896D-02 0.25130074D-01 0.46792084D-06 0.35877202D-06 0.17905238D-06 -0.12500147D-02 -0.95843199D-03 -0.47832473D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.14512072D-02 -0.98817597D-07 -0.26666915D-03 0.00000000D+00 -0.10746841D-01 -0.95902639D-02 -0.11047764D-01 0.70969520D-06 0.00000000D+00 0.00000000D+00 -0.83046869D-04 -0.14086321D-03 -0.16036778D-03 0.38926010D-03 -0.18262535D-03 -0.33612813D-03 -0.54391876D-03 -0.71499643D-03 -0.61324829D-03 -0.20968000D-03 -0.90464310D-04 -0.40364999D-04 0.11919838D-03 0.20227899D-07 0.15584506D-07 0.68424374D-08 -0.13052726D-03 -0.10056422D-03 -0.44153109D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.37785010D-03 0.45848444D-07 -0.45172300D-03 0.00000000D+00 0.89921355D-04 -0.47274287D-03 0.23312724D-03 0.18804847D-06 0.00000000D+00 0.00000000D+00 -0.83142168D-04 -0.14102485D-03 -0.16055181D-03 0.38953887D-03 MO 3 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -1.060879 -0.62526594D-01 -0.11534936D+00 -0.18620963D+00 -0.24238960D+00 -0.20683149D+00 -0.71413943D-01 -0.90346598D-01 -0.41640664D-01 0.11676477D+00 0.10344920D-04 0.79318288D-05 0.39585385D-05 -0.24455220D+00 -0.18750711D+00 -0.93579191D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.17379707D-01 0.23745745D-06 0.22142001D-02 0.00000000D+00 -0.19122942D-01 0.29246459D-01 -0.22030372D-01 -0.49959704D-06 0.00000000D+00 0.00000000D+00 0.59038693D-02 0.10014080D-01 0.11400676D-01 -0.15319062D-02 -0.16325797D+00 -0.30048182D+00 -0.48623631D+00 -0.63917124D+00 -0.54821346D+00 -0.18744349D+00 -0.26918027D+00 -0.12010771D+00 0.35467968D+00 0.47092124D-05 0.36281943D-05 0.15929727D-05 0.51758599D+00 0.39877210D+00 0.17508243D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.98817388D-01 0.41311877D-06 0.12754377D-01 0.00000000D+00 -0.96579174D-02 0.12887940D-01 -0.34797401D-02 0.39666789D-06 0.00000000D+00 0.00000000D+00 0.59080509D-02 0.10021173D-01 0.11408751D-01 -0.15330171D-02 MO 4 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -0.637562 -0.87893116D-01 -0.16214564D+00 -0.26175333D+00 -0.34072507D+00 -0.29074132D+00 -0.10038599D+00 -0.13705106D+00 -0.63166709D-01 0.17712604D+00 0.20804773D-03 0.15951781D-03 0.79610565D-04 0.28845222D+00 0.22116687D+00 0.11037777D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.61446547D-01 0.30187324D-05 0.13529889D-01 0.00000000D+00 0.19174589D-01 -0.15256902D-01 -0.13961168D-01 0.25799778D-04 0.00000000D+00 0.00000000D+00 0.38685560D-01 0.65618031D-01 0.74703809D-01 0.12302300D-01 0.72494690D-01 0.13342893D+00 0.21591320D+00 0.28382394D+00 0.24343414D+00 0.83234268D-01 0.12292866D+00 0.54850528D-01 -0.16197434D+00 0.14739861D-03 0.11356268D-03 0.49860134D-04 0.31567895D+00 0.24321361D+00 0.10678388D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.66900943D-01 0.70232678D-05 0.15334217D-01 0.00000000D+00 0.11127383D-02 0.15134633D-01 -0.12031953D-02 0.13141333D-04 0.00000000D+00 0.00000000D+00 0.38726394D-01 0.65687294D-01 0.74782662D-01 0.12317565D-01 MO 5 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -0.495315 0.30187147D-04 0.55689391D-04 0.89899944D-04 0.11702302D-03 0.99855951D-04 0.34477860D-04 0.47858080D-04 0.22057745D-04 -0.61852221D-04 0.57674792D+00 0.44221373D+00 0.22069564D+00 0.87494587D-04 0.67085300D-04 0.33480266D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.32391709D-04 0.24919432D-01 -0.36691696D-05 0.00000000D+00 0.52525222D-05 -0.15948582D-05 0.38931899D-05 0.15950919D-01 0.00000000D+00 0.00000000D+00 -0.41858420D-01 -0.70999804D-01 -0.80830767D-01 -0.24533538D-01 -0.43883198D-04 -0.80768510D-04 -0.13069870D-03 -0.17180709D-03 -0.14735795D-03 -0.50384184D-04 -0.69637720D-04 -0.31072215D-04 0.91756667D-04 0.89356152D+00 0.68844098D+00 0.30226267D+00 -0.64312237D-03 -0.49549112D-03 -0.21754729D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.56463705D-04 0.41822882D-01 -0.26920855D-04 0.00000000D+00 -0.14844745D-05 -0.16505876D-04 -0.60303678D-06 0.43995309D-01 0.00000000D+00 0.00000000D+00 0.41848714D-01 0.70983339D-01 0.80812023D-01 0.24529780D-01 MO 6 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -0.449572 -0.15929682D-01 -0.29387153D-01 -0.47439976D-01 -0.61752753D-01 -0.52693736D-01 -0.18193881D-01 -0.34792922D-01 -0.16036026D-01 0.44966691D-01 0.16876040D-03 0.12939477D-03 0.64577058D-04 -0.46861169D+00 -0.35930172D+00 -0.17931674D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.48281079D-02 0.11549392D-04 -0.12784844D-01 0.00000000D+00 -0.21338794D-01 0.62352574D-02 -0.72953286D-02 -0.89322223D-05 0.00000000D+00 0.00000000D+00 -0.17345666D-01 -0.29421533D-01 -0.33495376D-01 -0.14583821D-01 0.72115654D-01 0.13273130D+00 0.21478430D+00 0.28233997D+00 0.24216135D+00 0.82799080D-01 0.10582470D+00 0.47218774D-01 -0.13943767D+00 0.38278333D-03 0.29491392D-03 0.12948309D-03 0.16300061D+01 0.12558318D+01 0.55137780D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.10985653D+00 0.18006130D-04 0.71802854D-01 0.00000000D+00 0.41016391D-02 0.42335225D-01 0.16397998D-02 0.14882695D-04 0.00000000D+00 0.00000000D+00 -0.17324624D-01 -0.29385842D-01 -0.33454742D-01 -0.14572812D-01 MO 7 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -0.399214 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.46643173D+00 0.35763027D+00 0.17848257D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.32157140D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.84843625D-05 -0.53613829D-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 0.15872840D+01 0.12229167D+01 0.53692631D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.87046760D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.65779099D-06 0.64404303D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 8 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = -0.268497 0.82656486D-06 0.15248508D-05 0.24615819D-05 0.32042483D-05 0.27341909D-05 0.94405040D-06 0.63194072D-05 0.29126090D-05 -0.81672597D-05 -0.19414569D+00 -0.14885860D+00 -0.74290873D-01 0.30717137D-05 0.23551952D-05 0.11754075D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.15452285D-04 0.49453871D-02 0.42023275D-05 0.00000000D+00 0.53619079D-05 0.99371397D-06 0.38048490D-06 -0.10323952D+00 0.00000000D+00 0.00000000D+00 0.39355743D-01 0.66754789D-01 0.75997968D-01 0.51564750D-01 0.98432971D-06 0.18116921D-05 0.29316598D-05 0.38537489D-05 0.33053381D-05 0.11301512D-05 0.36414096D-05 0.16247899D-05 -0.47980262D-05 0.18222889D+01 0.14039753D+01 0.61642079D+00 -0.41551158D-04 -0.32012927D-04 -0.14055399D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.37183152D-06 0.11598687D+00 -0.32199865D-05 0.00000000D+00 0.36322752D-06 -0.36302785D-05 -0.81576441D-06 0.35451325D-01 0.00000000D+00 0.00000000D+00 -0.39345105D-01 -0.66736744D-01 -0.75977424D-01 -0.51552352D-01 END DATA THE HF ENERGY = -114.500472578558 THE VIRIAL(-V/T)= 2.00894918

map