# B1LYP/gen prop scf=tight

gCH32CHCH2I  MP2/6-311+G(2d,p) ropt

0 1
 H
 C,1,B1
 C,2,B2,1,A1
 C,2,B3,1,A2,3,D1,0
 C,2,B4,1,A3,4,D2,0
 I,3,B5,2,A4,1,D3,0
 H,3,B6,2,A5,1,D4,0
 H,3,B7,2,A6,1,D5,0
 H,4,B8,2,A7,1,D6,0
 H,4,B9,2,A8,1,D7,0
 H,4,B10,2,A9,1,D8,0
 H,5,B11,2,A10,1,D9,0
 H,5,B12,2,A11,1,D10,0
 H,5,B13,2,A12,1,D11,0
      Variables:
 B1=1.095516
 B2=1.51985304
 B3=1.52447534
 B4=1.53041973
 B5=2.14552516
 B6=1.09106555
 B7=1.0891885
 B8=1.09238285
 B9=1.0911465
 B10=1.09484926
 B11=1.0927372
 B12=1.09252823
 B13=1.09439782
 A1=108.3588962
 A2=108.95361539
 A3=108.61430618
 A4=114.22077051
 A5=111.12711947
 A6=111.41021257
 A7=110.54984535
 A8=111.78483057
 A9=110.21087713
 A10=111.57636596
 A11=110.5510206
 A12=110.50110676
 D1=122.4239454
 D2=120.44723378
 D3=54.77459921
 D4=174.38944649
 D5=-63.88124808
 D6=62.07991843
 D7=-58.41248539
 D8=-178.68693783
 D9=58.97405977
 D10=-61.36869318
 D11=179.33603463

1,2,3,4,5,6,7,8,9,10,11,12,13,14,0
****
C H 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N
 
 --------------------------------------------------------------
 
# B1LYP/gen prop scf=tight

gCH32CHCH2I   ~re for C-C and CH
   MP2/6-311+G(2d,p) angles and CI

0 1
 H
 C,1,B1
 C,2,B2,1,A1
 C,2,B3,1,A2,3,D1,0
 C,2,B4,1,A3,4,D2,0
 I,3,B5,2,A4,1,D3,0
 H,3,B6,2,A5,1,D4,0
 H,3,B7,2,A6,1,D5,0
 H,4,B8,2,A7,1,D6,0
 H,4,B9,2,A8,1,D7,0
 H,4,B10,2,A9,1,D8,0
 H,5,B11,2,A10,1,D9,0
 H,5,B12,2,A11,1,D10,0
 H,5,B13,2,A12,1,D11,0
      Variables:
 B1=1.095
 B2=1.5176
 B3=1.5195
 B4=1.5256
 B5=2.14552516
 B6=1.090
 B7=1.087
 B8=1.091
 B9=1.090
 B10=1.093
 B11=1.091
 B12=1.091
 B13=1.090
 A1=108.3588962
 A2=108.95361539
 A3=108.61430618
 A4=114.22077051
 A5=111.12711947
 A6=111.41021257
 A7=110.54984535
 A8=111.78483057
 A9=110.21087713
 A10=111.57636596
 A11=110.5510206
 A12=110.50110676
 D1=122.4239454
 D2=120.44723378
 D3=54.77459921
 D4=174.38944649
 D5=-63.88124808
 D6=62.07991843
 D7=-58.41248539
 D8=-178.68693783
 D9=58.97405977
 D10=-61.36869318
 D11=179.33603463

1,2,3,4,5,6,7,8,9,10,11,12,13,14,0
****
C H 0
6-311G(df,p)
****
@/users/bill/Bases/6-311G(df)/I.gbs/N
 
  1Cl_2ol_A_zm.html
  Last modified: 16 Feb 2006