# B1LYP/GEN prop scf=tight

CH32GeCl2  heavy atom ro Ottaviani et al 2007
  with CH and GeCH B3LYP/6-311++G(d,p) partial opt

  0  1
 Ge
 C,1,B1
 C,1,B2,2,A1
 Cl,1,B3,2,A2,3,D1,0
 Cl,1,B4,2,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 H,2,B6,1,A5,3,D4,0
 H,2,B7,1,A6,3,D5,0
 H,3,B8,1,A7,2,D6,0
 H,3,B9,1,A8,2,D7,0
 H,3,B10,1,A9,2,D8,0
      Variables:
 B1=1.930
 B2=1.930
 B3=2.141
 B4=2.141
 B5=1.09027932
 B6=1.09187517
 B7=1.09187517
 B8=1.09027932
 B9=1.09187517
 B10=1.09187517
 A1=117.0
 A2=108.17332324
 A3=108.17332324
 A4=109.8703045
 A5=109.82224771
 A6=109.82224771
 A7=109.8703045
 A8=109.82224771
 A9=109.82224771
 D1=122.39029334
 D2=-122.39029334
 D3=180.
 D4=60.06914901
 D5=-60.06914901
 D6=-180.
 D7=60.06914901
 D8=-60.06914901

1,2,3,4,5,6,7,8,9,10,11,0
TZV
****
Cl
 D   1  1.00
       3.00000000          1.00000000
 D   1  1.00
      0.750000000          1.00000000
 D   1  1.00
      0.187500000          1.00000000
 F   1  1.00
      0.700000000          1.00000000
****
Ge
 D   1 1.00       0.000000000000
      0.6840000000D+00  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.2280000000D+00  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.7600000000D-01  0.1000000000D+01
 F   1 1.00       0.000000000000
      0.3500000000D+00  0.1000000000D+01
****
C
 D   1  1.00
       2.50400000          1.00000000   
 D   1  1.00
      0.626000000          1.00000000   
 D   1  1.00
      0.156500000          1.00000000   
 F   1  1.00
      0.800000000          1.00000000   
****
H
 P   1  1.00
      1.500000000          1.00000000
 P   1  1.00
      0.375000000          1.00000000
****

 
 
  CH32GeCl2_zm.html
  Last modified: 7 Nov 2007