Database calculations.
GAUSSIAN 4 MOL ORBITALS 29 PRIMITIVES 1 NUCLEI
Be 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 4.0
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
TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 2 3 4
TYPE ASSIGNMENTS 2 3 4 5 6 7 8 9 10
EXPONENTS 0.4700237D+04 0.7048285D+03 0.1604311D+03 0.4542535D+02 0.1479833D+02
EXPONENTS 0.5351245D+01 0.2154204D+01 0.9336374D+00 0.1879143D+00 0.7464827D-01
EXPONENTS 0.3265048D-01 0.7169569D+00 0.1954193D+00 0.7169569D+00 0.1954193D+00
EXPONENTS 0.7169569D+00 0.1954193D+00 0.3631692D+01 0.3631692D+01 0.3631692D+01
EXPONENTS 0.6051547D-01 0.6051547D-01 0.6051547D-01 0.1800000D+00 0.1800000D+00
EXPONENTS 0.1800000D+00 0.1800000D+00 0.1800000D+00 0.1800000D+00
MO 1 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -4.110728
0.15219453D+00 0.28370193D+00 0.48152904D+00 0.73415828D+00 0.93470285D+00
0.86770300D+00 0.47525815D+00 0.11852088D+00 0.56844415D-02 -0.20063682D-02
0.39882650D-03 -0.27828666D-16 -0.16692071D-16 0.17486696D-16 0.10488795D-16
-0.11663424D-16 -0.69959050D-17 0.20248116D-14 -0.12883252D-14 0.85811924D-15
0.23177024D-17 -0.14680143D-17 0.97436052D-18 0.83159746D-18 0.20162046D-17
-0.28478021D-17 -0.28582142D-16 0.54993885D-17 0.62617223D-28
MO 2 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -0.238499
-0.32853469D-01 -0.61241310D-01 -0.10394525D+00 -0.15847906D+00 -0.20176961D+00
-0.18730669D+00 -0.18358623D+00 -0.45783123D-01 0.94602918D-01 0.54670534D-01
0.58266992D-02 -0.14049936D-16 -0.84273723D-17 0.19960224D-16 0.11972456D-16
0.29906982D-17 0.17938677D-17 0.10367684D-14 -0.14392281D-14 -0.24584828D-15
0.11751082D-17 -0.16254535D-17 -0.28101366D-18 -0.26153918D-18 -0.62960680D-19
0.32449987D-18 -0.11754082D-16 -0.34190612D-17 -0.42978271D-27
MO 20 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -4.110728
0.15219453D+00 0.28370193D+00 0.48152904D+00 0.73415828D+00 0.93470285D+00
0.86770300D+00 0.47525815D+00 0.11852088D+00 0.56844415D-02 -0.20063682D-02
0.39882650D-03 -0.27828666D-16 -0.16692071D-16 0.17486696D-16 0.10488795D-16
-0.11663424D-16 -0.69959050D-17 0.20248116D-14 -0.12883252D-14 0.85811924D-15
0.23177024D-17 -0.14680143D-17 0.97436052D-18 0.83159746D-18 0.20162046D-17
-0.28478021D-17 -0.28582142D-16 0.54993885D-17 0.62617223D-28
MO 21 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -0.238499
-0.32853469D-01 -0.61241310D-01 -0.10394525D+00 -0.15847906D+00 -0.20176961D+00
-0.18730669D+00 -0.18358623D+00 -0.45783123D-01 0.94602918D-01 0.54670534D-01
0.58266992D-02 -0.14049936D-16 -0.84273723D-17 0.19960224D-16 0.11972456D-16
0.29906982D-17 0.17938677D-17 0.10367684D-14 -0.14392281D-14 -0.24584828D-15
0.11751082D-17 -0.16254535D-17 -0.28101366D-18 -0.26153918D-18 -0.62960680D-19
0.32449987D-18 -0.11754082D-16 -0.34190612D-17 -0.42978271D-27
END DATA
TOTAL ENERGY = -14.635487798197 THE VIRIAL(-V/T)= 2.00489403久久精品国产99久久香蕉