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4801 4802 4803 4804 4805 4806 4807 4808 4809 4810 4811 4812 4813 4814 4815 4816 4817 4818 4819 4820 4821 4822 4823 4824 4825 4826 4827 4828 4829 4830 4831 4832 4833 4834 4835 4836 4837 4838 4839 4840 4841 4842 4843 4844 4845 4846 4847 4848 4849 4850 4851 4852 4853 4854 4855 4856 4857 4858 4859 4860 4861 4862 4863 4864 4865 4866 4867 4868 4869 4870 4871 4872 4873 4874 4875 4876 4877 4878 4879 4880 4881 4882 4883 4884 4885 4886 4887 4888 4889 4890 4891 4892 4893 4894 4895 4896 4897 4898 4899 4900 4901 4902 4903 4904 4905 4906 4907 4908 4909 4910 4911 4912 4913 4914 4915 4916 4917 4918 4919 4920 4921 4922 4923 4924 4925 4926 4927 4928 4929 4930 4931 4932 4933 4934 4935 4936 4937 4938 4939 4940 4941 4942 4943 4944 4945 4946 4947 4948 4949 4950 4951 4952 4953 4954 4955 4956 4957 4958 4959 4960 4961 4962 4963 4964 4965 4966 4967 4968 4969 4970 4971 4972 4973 4974 4975 4976 4977 4978 4979 4980 4981 4982 4983 4984 4985 4986 4987 4988 4989 4990 4991 4992 4993 4994 4995 4996 4997 4998 4999 5000 
 1.0  1   c     c     h     n+           4.2440
 1.1  1   c     c     h     n=           2.7533
 1.0  1   c     c     h     na           2.4286
 1.0  1   c     c     h     nr           2.7533
 1.0  1   c     c     h     o            3.9177
 1.0  1   c     c     h     s            2.7985
 1.0  1   c-    c     h     h            2.7254
 1.3  1   c-    c     h     n           -1.6511
 1.0  1   c=    c     h     c=           0.4530
 1.0  1   c=    c     h     h           -0.1141
 1.0  1   c_0   c     h     h           -1.7653
 1.0  1   c_0   c     h     o           -0.4690
 1.0  1   c_1   c     h     h           -3.3867
 1.0  1   c_1   c     h     n           -1.6511
 1.3  1   c_1   c     h     n+          -1.6511
 1.0  1   cp    c     h     h            2.3794
 1.0  1   h     c     h     h           -0.3157
 1.0  1   h     c     h     n            4.2659
 1.0  1   h     c     h     n+           3.5475
 1.1  1   h     c     h     n=           1.7680
 1.0  1   h     c     h     na           2.4321
 1.0  1   h     c     h     nr           1.7680
 1.0  1   h     c     h     o            2.4259
 1.0  1   h     c     h     s            0.5086
 2.2  9   h     c     h     si           0.0000
 1.0  1   s     c     h     s            0.4976
 1.0  1   c     c     n     c           -0.5000
 1.3  1   c     c     n     c-           3.9738
 1.0  1   c     c     n     c_1          3.9738
 1.0  1   c     c     n     h           -0.6931
 1.3  1   c-    c     n     h            3.0270
 1.0  1   c_1   c     n     h            3.0270
 1.0  1   h     c     n     h            2.5621
 1.0  1   c     c     n+    c           -4.2781
 1.3  1   c     c     n+    c_1          3.9738
 1.0  1   c     c     n+    h            7.0292
 1.3  1   c_1   c     n+    h            3.0270
 1.0  1   h     c     n+    h            7.3365
 1.1  1   c     c     n=    h           -1.3055
 1.1  1   h     c     n=    h           -2.9474
 1.0  1   c     c     na    c            5.9412
 1.0  1   c     c     na    h           -2.5301
 1.0  1   h     c     na    h           -3.5496
 1.0  1   c     c     nr    h           -1.3055
 1.0  1   h     c     nr    h           -2.9474
 1.0  1   c     c     o     c           -3.5744
 1.0  1   c     c     o     h            0.1689
 1.0  1   c_0   c     o     h           -2.9540
 1.0  1   h     c     o     h            2.1283
 1.0  1   c     c     s     c           -0.8766
 1.0  1   c     c     s     h           -0.0668
 1.0  1   h     c     s     h           -0.0640
 1.0  1   h     c     s     s           -1.3396
 2.2  9   h     c     si    h            2.2050
 1.0  1   nr    c+    nr    nr           0.0000
 1.0  1   o-    c-    c     o-           0.0000
 1.0  1   o-    c-    h     o-           0.0000
 1.0  1   c     c-    o-    o-           0.0000
 1.0  1   h     c-    o-    o-           0.0000
 1.0  1   c     c=    c     c=           0.0000
 1.0  1   c=    c=    c     h            0.0000
 1.0  1   c     c=    c=    c            0.0000
 1.0  1   c     c=    c=    h            0.0000
 1.0  1   h     c=    c=    h            0.0000
 1.0  1   c     c=    h     c=           0.0000
 1.0  1   c=    c=    h     h            0.0000
 1.0  1   c     c_0   c     o_1          0.0000
 1.0  1   h     c_0   c     o_1          0.0000
 1.0  1   o     c_0   c     o_1          0.0000
 1.0  1   c     c_0   h     o_1          0.0000
 1.0  1   h     c_0   h     o_1          0.0000
 1.0  1   o     c_0   h     o_1          0.0000
 1.0  1   c     c_0   o     o_1          0.0000
 1.0  1   h     c_0   o     o_1          0.0000
 1.0  1   c     c_0   o_1   c            0.0000
 1.0  1   c     c_0   o_1   h            0.0000
 1.0  1   c     c_0   o_1   o            0.0000
 1.0  1   h     c_0   o_1   h            0.0000
 1.0  1   h     c_0   o_1   o            0.0000
 1.0  1   n     c_1   c     o_1          0.0000
 1.0  1   n     c_1   h     o_1          0.0000
 1.0  1   c     c_1   n     o_1          0.0000
 1.0  1   h     c_1   n     o_1          0.0000
 1.0  1   n     c_1   n     o_1          0.0000
 1.0  1   c     c_1   o_1   n            0.0000
 1.0  1   h     c_1   o_1   n            0.0000
 1.0  1   n     c_1   o_1   n            0.0000
 1.0  1   cp    cp    c     cp           0.0000
 1.3  1   cp    cp    c     np           0.0000
 2.1  6   cp    cp    c_1   cp           5.9863
 1.0  1   c     cp    cp    cp           0.0000
 1.3  1   c     cp    cp    np           0.0000
 1.0  1   cp    cp    cp    cp           0.0000
 1.0  1   cp    cp    cp    h            0.0000
 1.0  1   cp    cp    cp    nh           0.0000
 1.0  1   cp    cp    cp    nn           0.0000
 1.0  1   cp    cp    cp    o            0.0000
 2.2  9   cp    cp    cp    si           0.0000
 1.0  1   h     cp    cp    nh           0.0000
 1.0  1   h     cp    cp    np           0.0000
 1.0  1   h     cp    cp    op           0.0000
 1.0  1   h     cp    cp    sp           0.0000
 1.0  1   cp    cp    h     cp           0.0000
 1.0  1   cp    cp    h     nh           0.0000
 1.0  1   cp    cp    h     np           0.0000
 1.0  1   cp    cp    h     op           0.0000
 1.0  1   cp    cp    h     sp           0.0000
 1.0  1   nh    cp    h     nh           0.0000
 1.0  1   nh    cp    h     np           0.0000
 1.0  1   np    cp    h     np           0.0000
 1.0  1   np    cp    h     op           0.0000
 1.0  1   np    cp    h     sp           0.0000
 1.0  1   cp    cp    nh    cp           0.0000
 1.0  1   cp    cp    nh    h            0.0000
 1.0  1   h     cp    nh    nh           0.0000
 1.0  1   h     cp    nh    np           0.0000
 1.0  1   cp    cp    nn    cp           0.0000
 1.0  1   np    cp    nn    np           0.0000
 1.3  1   c     cp    np    cp           0.0000
 1.0  1   cp    cp    np    h            0.0000
 1.0  1   h     cp    np    nh           0.0000
 1.0  1   h     cp    np    np           0.0000
 1.0  1   h     cp    np    op           0.0000
 1.0  1   h     cp    np    sp           0.0000
 1.0  1   nn    cp    np    np           0.0000
 1.0  1   cp    cp    o     cp           0.0000
 1.0  1   cp    cp    op    h            0.0000
 1.0  1   h     cp    op    np           0.0000
 2.2  9   cp    cp    si    cp           0.0000
 1.0  1   cp    cp    sp    h            0.0000
 1.0  1   h     cp    sp    np           0.0000
 1.1  1   nr    cr    n=    nr           0.0000
 1.1  1   n=    cr    nr    nr           0.0000
 1.0  1   c     n     c     c_1         -5.1828
 1.0  1   c_1   n     c     h*          -3.4515
 1.0  1   c     n     c_1   c            3.7692
 1.0  1   c     n     c_1   h*          -1.4745
 1.0  1   c_1   n     c_1   h*           0.1551
 1.0  1   h*    n     c_1   h*          -5.8763
 1.0  1   c     n     h*    c_1         -4.1671
 1.0  1   c_1   n     h*    c_1         -1.1643
 1.0  1   c_1   n     h*    h*          -2.9106
 1.0  1   c     n+    c     c           -1.5155
 1.0  1   c     n+    c     h+          -1.9692
 1.0  1   h+    n+    c     h+          -3.6257
 1.0  1   c     n+    h+    c           -3.8350
 1.0  1   c     n+    h+    h+          -2.0310
 1.0  1   h+    n+    h+    h+          -1.9852
 1.0  1   c     na    c     c            0.4261
 1.0  1   c     na    c     h*         -10.1289
 1.0  1   h*    na    c     h*          -9.9147
 1.0  1   c     na    h*    c           -1.6152
 1.0  1   c     na    h*    h*          -6.1569
 1.0  1   cp    nh    cp    h*           0.0000
 1.0  1   h*    nh    cp    np           0.0000
 1.0  1   cp    nh    h*    cp           0.0000
 1.0  1   cp    nh    h*    np           0.0000
 1.0  1   cp    nh    np    h*           0.0000
 1.0  1   h*    nn    cp    h*         -10.3104
 1.0  1   cp    nn    h*    h*          -7.6640
 1.0  1   c+    nr    c     h*           0.0000
 1.0  1   c     nr    c+    h*           0.0000
 1.0  1   h*    nr    c+    h*           0.0000
 1.1  1   h*    nr    cr    h*           0.0000
 1.0  1   c     nr    h*    c+           0.0000
 1.0  1   c+    nr    h*    h*           0.0000
 1.1  1   cr    nr    h*    h*           0.0000
 3.0 10   hb    ob    az    sz          58.8895
 3.0 10   az    ob    hb    sz          44.4559
 3.0 10   az    ob    sz    hb          36.0652
 2.2  9   c     si    c     h            3.3827
 2.2  9   c     si    c     si           1.3465
 2.2  9   h     si    c     h            4.6809
 2.2  9   h     si    c     si           0.0000
 2.2  9   si    si    c     si          -5.6849
 2.2  9   h     si    cp    h            0.0000
 2.2  9   c     si    h     c            2.7963
 2.2  9   c     si    h     h            4.4559
 2.2  9   c     si    h     si           3.4758
 2.2  9   cp    si    h     h            0.0000
 2.2  9   h     si    h     h            2.0665
 2.2  9   h     si    h     si           0.0000
 2.2  9   si    si    h     si           3.4924
 2.2  9   c     si    si    c            2.0805
 2.2  9   c     si    si    h           -2.9623
 2.2  9   c     si    si    si           4.5272
 2.2  9   h     si    si    h            1.6082
 2.2  9   h     si    si    si           4.1996
 3.0 10   osh   sz    oas   osh         22.4453
 3.0 10   osh   sz    oas   oss         27.1319
 3.0 10   osh   sz    ob    osh         47.3546
 3.0 10   osh   sz    ob    oss        -10.2665
 3.0 10   oas   sz    osh   osh         -3.9259
 3.0 10   oas   sz    osh   oss        -23.2739
 3.0 10   ob    sz    osh   osh         11.8717
 3.0 10   ob    sz    osh   oss         10.9949
 3.0 10   osh   sz    osh   osh         33.2746
 3.0 10   osh   sz    osh   oss         58.9474
 3.0 10   oss   sz    osh   oss        107.4240
 3.0 10   oas   sz    oss   osh        108.6520
 3.0 10   ob    sz    oss   osh         18.0153
 3.0 10   osh   sz    oss   osh         72.4464
 3.0 10   osh   sz    oss   oss        116.6570
 3.0 10   oss   sz    oss   oss          9.0179
 4.0 13   o     p     o     o            0.0000


#end_bond-torsion_3   cff91

> E = (R - R0) * SUM { V(n) * cos[n*phi] }

!                                                  LEFT                                RIGHT
!                                      -----------------------------       -----------------------------
!Ver Ref    I     J     K     L          F(1)       F(2)       F(3)          F(1)       F(2)       F(3)
!--- ---  ----- ----- ----- -----      -------    -------    -------       -------    -------    -------
 1.0  1   c     c     c     c          -0.0732     0.0000     0.0000
 1.0  1   c     c     c     c-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c     c     c=         -0.6028     0.0000     0.7675        1.0356     0.0000     0.0506
 1.0  1   c     c     c     c=1        -0.6028     0.0000     0.7675        1.0356     0.0000     0.0506
 1.0  1   c     c     c     c=2        -0.6028     0.0000     0.7675        1.0356     0.0000     0.0506
 1.0  1   c     c     c     c_0        -1.9497    -1.4949     0.1225       -1.5243    -1.0182    -0.2416
 1.0  1   c     c     c     c_1         0.0062    -0.0002     0.0036        0.0055     0.0060    -0.0009
 1.0  1   c     c     c     h           0.2486     0.2422    -0.0925        0.0814     0.0591     0.2219
 1.0  1   c     c     c     n           0.0742     0.0105     0.0518       -0.0797    -0.0406     0.0255
 1.0  1   c     c     c     n+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   c     c     c     n=          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   c     c     c     n=1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   c     c     c     n=2         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c     c     na          0.1032     0.5896    -0.4836        0.0579    -0.0043    -0.1906
 1.0  1   c     c     c     o          -0.3190     0.4411    -0.7174        1.1538     0.8409    -0.9138
 1.0  1   c     c     c     s          -0.1586    -0.7244    -0.2608       -0.7991    -0.9590     0.5855
 1.3  1   c-    c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c-    c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c-    c     c     h           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c-    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c=    c     c     c=          1.0166     0.0000     0.0446
 1.0  1   c=    c     c     c=1         1.0166     0.0000     0.0446        1.0166     0.0000     0.0446
 1.0  1   c=    c     c     c=2         1.0166     0.0000     0.0446        1.0166     0.0000     0.0446
 1.0  1   c=    c     c     h           0.9856     0.0000    -0.0864        0.1954     0.0000    -0.0871
 1.0  1   c=1   c     c     c=1         1.0166     0.0000     0.0446
 1.0  1   c=1   c     c     c=2         1.0166     0.0000     0.0446        1.0166     0.0000     0.0446
 1.0  1   c=1   c     c     h           0.9856     0.0000    -0.0864        0.1954     0.0000    -0.0871
 1.0  1   c=2   c     c     c=2         1.0166     0.0000     0.0446
 1.0  1   c=2   c     c     h           0.9856     0.0000    -0.0864        0.1954     0.0000    -0.0871
 1.0  1   c_0   c     c     c_0         0.8618     0.7987     0.3127
 1.3  1   c_0   c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c_0   c     c     h           0.2217     0.4780    -0.0817        0.0870     0.5143    -0.2448
 1.3  1   c_0   c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c_0   c     c     o          -2.5523    -5.9240    -2.4224       -4.8427    -2.4399    -3.2517
 1.0  1   c_1   c     c     c_1         0.0054    -0.0005    -0.0045
 1.3  1   c_1   c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c_1   c     c     h          -0.0204     0.3628    -0.4426       -0.0097    -0.0315    -0.0755
 1.0  1   c_1   c     c     n          -0.1317    -0.1114    -0.1157       -0.1685    -0.1479    -0.1479
 1.3  1   c_1   c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c_1   c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   cp    c     c     h           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   cp    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     c     h           0.2130     0.3120     0.0777
 1.0  1   h     c     c     n          -0.0601    -0.3763    -0.1876        0.3022     0.2513     0.4641
 1.0  1   h     c     c     n+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   h     c     c     n=          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   h     c     c     n=1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   h     c     c     n=2         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     c     na          0.1960     0.7056     0.1120        0.1022     0.2090     0.6433
 1.0  1   h     c     c     nr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     c     o           0.9681     0.9551     0.0436        0.5903     0.6669     0.8584
 1.0  1   h     c     c     s          -0.1526    -0.3710     0.1048        1.0661     0.3298     0.4250
 1.3  1   n     c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   n     c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   na    c     c     na          0.0286     0.0566    -0.0493
 1.0  1   o     c     c     o           1.0165     0.7553    -0.4609
 1.0  1   s     c     c     s          -0.3252     0.5008     0.5191
 1.0  1   c     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   n     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c     c=    c           0.5103     0.0000     0.4852        0.6079     0.0000     0.1720
 1.0  1   c     c     c=    c=          0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
 1.0  1   c     c     c=    c=1         0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
 1.0  1   c     c     c=    c=2         0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
 1.0  1   c     c     c=    h           0.1852     0.0000     0.5906        1.1730     0.0000    -0.0582
 1.0  1   c=    c     c=    c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=    c     c=    c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=    c     c=    c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=    c     c=    h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
 1.0  1   c=1   c     c=    c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=1   c     c=    c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=1   c     c=    c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=1   c     c=    h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
 1.0  1   c=2   c     c=    c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=2   c     c=    c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=2   c     c=    c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=2   c     c=    h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
 1.0  1   h     c     c=    c           0.2140     0.0000     0.2238        0.7648     0.0000     0.0440
 1.0  1   h     c     c=    c=          1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
 1.0  1   h     c     c=    c=1         1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
 1.0  1   h     c     c=    c=2         1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
 1.0  1   h     c     c=    h           0.2212     0.0000     0.0915        0.5934     0.0000     0.0424
 1.0  1   c     c     c=1   c           0.5103     0.0000     0.4852        0.6079     0.0000     0.1720
 1.0  1   c     c     c=1   c=          0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
 1.0  1   c     c     c=1   h           0.1852     0.0000     0.5906        1.1730     0.0000    -0.0582
 1.0  1   c=    c     c=1   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=    c     c=1   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=    c     c=1   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=    c     c=1   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
 1.0  1   c=1   c     c=1   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=1   c     c=1   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=1   c     c=1   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=1   c     c=1   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
 1.0  1   c=2   c     c=1   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=2   c     c=1   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=2   c     c=1   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=2   c     c=1   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
 1.0  1   h     c     c=1   c           0.2140     0.0000     0.2238        0.7648     0.0000     0.0440
 1.0  1   h     c     c=1   c=          1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
 1.0  1   h     c     c=1   h           0.2212     0.0000     0.0915        0.5934     0.0000     0.0424
 1.0  1   c     c     c=2   c           0.5103     0.0000     0.4852        0.6079     0.0000     0.1720
 1.0  1   c     c     c=2   c=          0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
 1.0  1   c     c     c=2   h           0.1852     0.0000     0.5906        1.1730     0.0000    -0.0582
 1.0  1   c=    c     c=2   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=    c     c=2   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=    c     c=2   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=    c     c=2   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
 1.0  1   c=1   c     c=2   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=1   c     c=2   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=1   c     c=2   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=1   c     c=2   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
 1.0  1   c=2   c     c=2   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=2   c     c=2   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=2   c     c=2   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
 1.0  1   c=2   c     c=2   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
 1.0  1   h     c     c=2   c           0.2140     0.0000     0.2238        0.7648     0.0000     0.0440
 1.0  1   h     c     c=2   c=          1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
 1.0  1   h     c     c=2   h           0.2212     0.0000     0.0915        0.5934     0.0000     0.0424
 1.0  1   c     c     c_0   c          -0.3054     0.5117     0.1196        0.0055    -0.2149     0.1461
 1.0  1   c     c     c_0   h           0.9339     1.2459     0.1801       -0.3141    -0.5118     0.3186
 1.0  1   c     c     c_0   o           0.8660     0.2340     0.2903        2.4127    -1.0894     0.1203
 1.0  1   c     c     c_0   o_1         1.5188     0.8667     0.2685        0.4883    -0.3582     0.3711
 1.0  1   h     c     c_0   c           1.2635     0.7301     0.4455        0.1069    -0.4290    -0.0369
 1.0  1   h     c     c_0   h           0.7414     0.6431     0.3941        0.2593    -0.0896     0.1890
 1.0  1   h     c     c_0   o           0.7800     1.3339     0.3268        0.4160    -0.1140     0.7099
 1.0  1   h     c     c_0   o_1         2.9036     0.5307     0.1439        0.0536    -0.2775     0.1463
 1.0  1   o     c     c_0   h           0.1839     0.3790    -0.4879        0.6210    -1.1876    -0.3059
 1.0  1   o     c     c_0   o_1         0.8761     0.3895    -0.5940        3.0121    -2.8208     1.7493
 1.0  1   c     c     c_1   n          -0.2631    -0.0076    -0.1145       -0.2751    -0.3058    -0.1767
 1.0  1   c     c     c_1   o_1         0.2654     0.0503     0.1046       -0.2810     0.0816    -0.1522
 1.0  1   h     c     c_1   n          -0.0268     0.7836     0.0035        0.3552    -0.2685     0.5834
 1.0  1   h     c     c_1   o_1         1.2143     0.2831     0.3916       -0.2298     0.0354     0.3853
 1.0  1   n     c     c_1   n          -0.1738     0.0719    -0.5968       -0.0127     0.0194    -0.9570
 1.0  1   n     c     c_1   o_1        -0.0762     0.2614     0.1618        1.0046    -0.3307     0.6519
 1.3  1   n+    c     c_1   n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   n+    c     c_1   o_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c     c     cp    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     cp    cp          1.3997     0.7756     0.0000       -0.5835     1.1220     0.3978
 1.3  1   h     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c     n     c          -0.1252    -0.1130    -0.0771       -0.0819    -0.0073    -0.0932
 1.0  1   c     c     n     c_1        -0.2033     0.0035     0.0560       -0.1245    -0.9369     0.7781
 1.0  1   c     c     n     h*          0.1320     0.0015     0.1324       -0.0992    -0.0727    -0.4139
 1.3  1   c-    c     n     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c-    c     n     h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c_1   c     n     c           0.0667    -0.0791    -0.0926        0.0182    -0.0906    -0.0804
 1.0  1   c_1   c     n     c_1        -0.1788     0.2144    -0.2799       -0.4449     0.4259    -0.4353
 1.0  1   c_1   c     n     h*          0.1092     0.3359     0.0922        0.9007     0.2966     0.0585
 1.0  1   h     c     n     c          -1.3479     0.7998     0.6752        0.1251     0.3245    -0.0745
 1.0  1   h     c     n     c_1        -0.3667     0.8197     0.1335        0.2292     1.1732    -0.0580
 1.0  1   h     c     n     h*         -0.8983     0.2826     0.0881       -0.4894     0.1644     0.3105
 1.0  1   c     c     n+    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c_0   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c_1   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     n+    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   c     c     n=    cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   h     c     n=    cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   c     c     n=1   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   h     c     n=1   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   c     c     n=2   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   h     c     n=2   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c     na    c           0.0997    -0.0046    -0.2657       -0.0128    -0.0495    -0.1079
 1.0  1   c     c     na    h*         -0.9466     0.9356    -0.5542        0.0570     0.0625     0.4112
 1.0  1   h     c     na    c          -0.5892     0.7140     0.3505        0.0628     0.0873    -0.0882
 1.0  1   h     c     na    h*         -1.1685     0.9266    -0.0993        0.0850     0.3061     0.2104
 1.0  1   c     c     nr    c+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c     nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     nr    c+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c     o     c          -0.2456     1.0517    -0.7795        0.4741     1.2635     0.5576
 1.0  1   c     c     o     c_0        -1.2164    -0.1715    -0.0964        0.2560     0.8133    -0.0728
 1.0  1   c     c     o     h*         -0.5800     0.9004     0.0000        0.0000     0.5343     0.9025
 1.0  1   c_0   c     o     c_0        -0.2051    -0.3586     0.5647        0.0112     1.3736     0.6835
 1.0  1   h     c     o     c          -0.6054     1.3339     0.9648       -0.1620     0.1564    -1.1408
 1.0  1   h     c     o     c_0         0.9589     0.9190    -0.6015        0.2282     2.2998    -0.4473
 1.0  1   h     c     o     h*         -1.7554     1.3145     0.2263        0.2493     0.6803     0.0000
 1.0  1   c     c     s     c          -0.2542    -0.7984    -0.6525       -0.3047    -0.0109    -0.3763
 1.0  1   c     c     s     h           0.1026     0.0936    -0.0404       -0.3008     0.0606     0.4501
 1.0  1   c     c     s     s          -0.0989    -0.1548    -0.1585        0.1090    -0.4514    -0.2840
 1.0  1   h     c     s     c          -0.4100     0.0668     0.4187        0.2592    -0.0166     0.1306
 1.0  1   h     c     s     h           0.4376     0.2001    -1.0696        0.2902     0.0695     0.1726
 1.0  1   h     c     s     s           0.0538    -0.3336     0.3458        0.0339     0.7691    -0.2377
 1.0  1   s     c     s     c           0.1282    -0.1663     0.1418        0.1282    -0.1663     0.1418
 1.0  1   s     c     s     h          -0.0051    -0.0077     0.0332        0.0477    -0.0121     0.0282
 1.0  1   nr    c+    nr    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   nr    c+    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c=    c=    c          -0.5916     0.0000    -0.5440
 1.0  1   c     c=    c=    h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
 1.0  1   h     c=    c=    h           0.7129     0.5161     0.0000
 1.0  1   c     c=    c=1   c          -0.5916     0.0000    -0.5440       -0.5916     0.0000    -0.5440
 1.0  1   c     c=    c=1   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
 1.0  1   h     c=    c=1   c           0.5406    -0.1611     0.0000       -0.2201     0.6770     0.0000
 1.0  1   h     c=    c=1   h           0.7129     0.5161     0.0000        0.7129     0.5161     0.0000
 1.0  1   c     c=    c=2   c          -0.5916     0.0000    -0.5440       -0.5916     0.0000    -0.5440
 1.0  1   c     c=    c=2   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
 1.0  1   h     c=    c=2   c           0.5406    -0.1611     0.0000       -0.2201     0.6770     0.0000
 1.0  1   h     c=    c=2   h           0.7129     0.5161     0.0000        0.7129     0.5161     0.0000
 1.0  1   c     c=1   c=1   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
 1.0  1   c     c=1   c=2   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
 1.0  1   h     c=1   c=2   c           0.5406    -0.1611     0.0000       -0.2201     0.6770     0.0000
 1.0  1   c     c=2   c=2   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
 1.0  1   c     c_0   o     c           0.1928     1.3187     0.8599        0.0004    -1.0975     0.4831
 1.0  1   c     c_0   o     h*         -2.0773     0.1649     0.3832       -0.4052    -3.0652     1.3562
 1.0  1   h     c_0   o     c          -1.6774     1.7552     0.8319        1.5173    -1.5292     1.4230
 1.0  1   h     c_0   o     h*         -1.8839     1.7260    -0.3706       -0.4431    -0.0596     0.3788
 1.0  1   o_1   c_0   o     c          -4.2421    10.1102     1.6824        0.0882    -2.4309    -0.7426
 1.0  1   o_1   c_0   o     h*         -8.0054     3.3904     1.6447        1.7711    -2.7508    -2.6099
 1.0  1   c     c_1   n     c           0.0933    -0.4631     0.2883        0.2299    -0.1141    -0.1424
 1.0  1   c     c_1   n     h*         -0.6979     0.5619     0.4212        0.6413     0.1676     0.1440
 1.0  1   h     c_1   n     c          -0.5926    -0.0045     0.1486       -0.5331     0.5728    -0.0646
 1.0  1   h     c_1   n     c_1         0.1143     0.1475     0.1538       -0.2108    -0.4200    -0.2274
 1.0  1   h     c_1   n     h*         -0.2569     0.4785     0.3565        0.0984     0.5577     0.1172
 1.0  1   n     c_1   n     h*          0.0769    -0.5294    -0.0042       -0.4880    -0.7127     0.1319
 1.0  1   o_1   c_1   n     c           0.1226    -2.1326     0.5581        0.1598     0.7253    -0.1007
 1.0  1   o_1   c_1   n     c_1        -0.7019     0.8305    -0.6874        0.1726    -0.4823     0.2666
 1.0  1   o_1   c_1   n     h*         -0.7604    -2.6431     1.2467        0.1214     0.1936     0.0816
 1.0  1   c     cp    cp    cp          0.0000     0.2421     0.0000        0.0000    -0.6918     0.0000
 1.0  1   c     cp    cp    h           0.0000    -1.7970     0.0000        0.0000    -0.4879     0.0000
 1.3  1   c     cp    cp    nh          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   cp    cp    cp    cp         -0.1185     6.3204     0.0000
 1.0  1   cp    cp    cp    h           0.0000    -6.8958     0.0000        0.0000    -0.4669     0.0000
 1.0  1   cp    cp    cp    nh        -10.5196    -4.0642     0.0000       24.2413    -1.8113     0.0000
 1.0  1   cp    cp    cp    nn          0.0000    -6.5404     0.0000        0.0000    -7.3477     0.0000
 1.0  1   cp    cp    cp    np          0.0000     6.2672     0.0000        0.0000    -6.2992     0.0000
 1.0  1   cp    cp    cp    o           0.0000     0.2655     0.0000        0.0000     4.8905     0.0000
 1.0  1   cp    cp    cp    op          0.0000   -30.5414     0.0000        0.0000   -19.3285     0.0000
 1.0  1   cp    cp    cp    sp          0.0000   -30.7924     0.0000        0.0000   -24.8529     0.0000
 1.0  1   h     cp    cp    h           0.0000    -0.6890     0.0000
 1.0  1   h     cp    cp    nh          0.0000    -1.8838     0.0000        0.0000    -4.1027     0.0000
 1.0  1   h     cp    cp    nn          0.0000    -2.6482     0.0000        0.0000    -1.6402     0.0000
 1.0  1   h     cp    cp    np          0.0000    -1.2311     0.0000        0.0000    -1.9352     0.0000
 1.0  1   h     cp    cp    o           0.0000    -1.5867     0.0000        0.0000     4.2641     0.0000
 1.0  1   h     cp    cp    op          0.0000    -2.2536     0.0000        0.0000    -5.7259     0.0000
 1.0  1   h     cp    cp    sp          0.0000    -2.0724     0.0000        0.0000    -0.6978     0.0000
 1.0  1   nh    cp    cp    nh          0.0000     1.0731     0.0000
 1.0  1   nh    cp    cp    np          0.0000    15.4529     0.0000        0.0000   -11.7968     0.0000
 1.0  1   np    cp    cp    np          0.0000     3.3210     0.0000
 1.0  1   np    cp    cp    op          0.0000   -29.5950     0.0000        0.0000   -16.2318     0.0000
 1.0  1   np    cp    cp    sp          0.0000   -27.7459     0.0000        0.0000   -17.3693     0.0000
 1.0  1   cp    cp    nh    cp          7.8553    -6.9841     0.0000        3.8492    -3.6376     0.0000
 1.0  1   cp    cp    nh    h*          0.0000     0.5529     0.0000        0.0000     1.4827     0.0000
 1.1  1   cp    cp    nh    hi          0.0000     0.5529     0.0000        0.0000     1.4827     0.0000
 1.0  1   cp    cp    nh    np          0.0000   -13.9860     0.0000        0.0000    -2.4583     0.0000
 1.0  1   h     cp    nh    cp          0.0000    -2.5423     0.0000        0.0000    -7.1818     0.0000
 1.0  1   h     cp    nh    h*          0.0000    -1.3013     0.0000        0.0000     0.5984     0.0000
 1.1  1   h     cp    nh    hi          0.0000    -1.3013     0.0000        0.0000     0.5984     0.0000
 1.0  1   h     cp    nh    np          0.0000    -5.0676     0.0000        0.0000    -5.0077     0.0000
 1.0  1   nh    cp    nh    cp          0.0000    -6.0684     0.0000        0.0000    -6.0684     0.0000
 1.0  1   nh    cp    nh    h*          0.0000    -4.6086     0.0000        0.0000    -0.2994     0.0000
 1.1  1   nh    cp    nh    hi          0.0000    -4.6086     0.0000        0.0000    -0.2994     0.0000
 1.0  1   np    cp    nh    cp          0.0000    -7.2477     0.0000        0.0000     8.5617     0.0000
 1.0  1   np    cp    nh    h*          0.0000     5.5530     0.0000        0.0000    -1.0387     0.0000
 1.1  1   np    cp    nh    hi          0.0000     5.5530     0.0000        0.0000    -1.0387     0.0000
 1.0  1   cp    cp    nn    h*          0.0000    -3.7281     0.0000        0.0000     0.2849     0.0000
 1.0  1   np    cp    nn    h*          0.0000    -2.7288     0.0000        0.0000    -0.7643     0.0000
 1.3  1   c     cp    np    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   cp    cp    np    cp          0.0000     1.9805     0.0000        0.0000    -6.3497     0.0000
 1.0  1   cp    cp    np    nh          0.0000   -11.5905     0.0000        0.0000     0.0442     0.0000
 1.0  1   cp    cp    np    np          0.0000    -6.3092     0.0000        0.0000    -7.0651     0.0000
 1.0  1   h     cp    np    cp          0.0000    -1.0221     0.0000        0.0000    -4.8509     0.0000
 1.0  1   h     cp    np    nh          0.0000    -2.4778     0.0000        0.0000    -2.6683     0.0000
 1.0  1   h     cp    np    np          0.0000    -0.8462     0.0000        0.0000    -6.5512     0.0000
 1.0  1   nh    cp    np    cp          0.0000    -8.2237     0.0000        0.0000   -13.8845     0.0000
 1.0  1   nn    cp    np    cp          0.0000    -0.1327     0.0000        0.0000    -5.7542     0.0000
 1.0  1   np    cp    np    cp          0.0000    -3.6669     0.0000        0.0000    -3.6669     0.0000
 1.0  1   op    cp    np    cp          0.0000     0.5426     0.0000        0.0000   -32.3259     0.0000
 1.0  1   op    cp    np    np          0.0000    -9.7987     0.0000        0.0000   -29.4681     0.0000
 1.0  1   sp    cp    np    cp          0.0000    -4.0502     0.0000        0.0000   -43.8459     0.0000
 1.0  1   sp    cp    np    np          0.0000    -2.8184     0.0000        0.0000   -37.3597     0.0000
 1.0  1   cp    cp    o     h*          0.9000    -1.3456     1.1900        3.4132     0.5873    -0.1323
 1.0  1   cp    cp    op    cp          0.0000   -10.4096     0.0000        0.0000   -22.4567     0.0000
 1.0  1   h     cp    op    cp          0.0000    -4.3953     0.0000        0.0000    -6.7824     0.0000
 1.0  1   np    cp    op    cp          0.0000    -6.6177     0.0000        0.0000   -19.1321     0.0000
 1.0  1   cp    cp    sp    cp          0.0000    -9.1100     0.0000        0.0000   -18.7776     0.0000
 1.0  1   h     cp    sp    cp          0.0000    -3.7649     0.0000        0.0000    -2.0958     0.0000
 1.0  1   np    cp    sp    cp          0.0000    31.4198     0.0000        0.0000   -20.9832     0.0000
 1.1  1   nr    cr    n=    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   nr    cr    n=1   c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   nr    cr    n=2   c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   n=    cr    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   n=1   cr    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.1  1   n=2   cr    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   cp    nh    np    cp          0.0000    -6.2085     0.0000        0.0000    -3.9886     0.0000
 1.0  1   h*    nh    np    cp          0.0000     5.5956     0.0000        0.0000    -5.2773     0.0000
 1.1  1   hi    nh    np    cp          0.0000     5.5956     0.0000        0.0000    -5.2773     0.0000
 1.0  1   cp    np    np    cp          0.0000    -7.7834     0.0000
 1.0  1   c     s     s     c          -0.0160     0.0642    -0.0775
 1.0  1   c     s     s     h           0.2475     0.6411     0.2772        0.0526     0.2152     0.0004
 1.0  1   h     s     s     h          -0.0171     0.5036     0.0749


#middle_bond-torsion_3 cff91

> E = (R - R0) * 
>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }

!Ver Ref    I     J     K     L          F(1)       F(2)       F(3)
!--- ---  ----- ----- ----- -----      -------    -------    -------
 1.0  1   c     c     c     c         -17.7870    -7.1877     0.0000
 1.0  1   c     c     c     c-        -15.9260    -5.9318    -2.5361
 1.0  1   c     c     c     c=         -2.2408     0.0000    -5.4870
 1.0  1   c     c     c     c=1        -2.2408     0.0000    -5.4870
 1.0  1   c     c     c     c=2        -2.2408     0.0000    -5.4870
 1.0  1   c     c     c     c_0       -11.4432    -4.0489    -1.6027
 2.1  8   c     c     c     c_1        -1.5945     0.2267    -0.6911
 1.0  1   c     c     c     h         -14.8790    -3.6581    -0.3138
 1.0  1   c     c     c     n          -4.2324    -3.3023    -1.3244
 1.0  1   c     c     c     n+         -8.4467    -6.1110    -2.7141
 1.1  1   c     c     c     n=          0.0000     0.0000     0.0000
 1.1  1   c     c     c     n=1         0.0000     0.0000     0.0000
 1.1  1   c     c     c     n=2         0.0000     0.0000     0.0000
 1.0  1   c     c     c     na        -15.4174    -7.3055    -1.0749
 1.0  1   c     c     c     o         -21.8842    -7.6764    -0.6868
 1.0  1   c     c     c     s          -4.2593    -5.6468    -3.3835
 1.3  1   c-    c     c     c_1         0.0000     0.0000     0.0000
 1.3  1   c-    c     c     cp          0.0000     0.0000     0.0000
 1.0  1   c-    c     c     h         -13.6420    -0.8843     0.2118
 1.3  1   c-    c     c     n           0.0000     0.0000     0.0000
 1.0  1   c=    c     c     c=         -0.3546     0.0000     0.0483
 1.0  1   c=    c     c     c=1        -0.3546     0.0000     0.0483
 1.0  1   c=    c     c     c=2        -0.3546     0.0000     0.0483
 1.0  1   c=    c     c     h          -5.0113     0.0000     0.5895
 1.0  1   c=1   c     c     c=1        -0.3546     0.0000     0.0483
 1.0  1   c=1   c     c     c=2        -0.3546     0.0000     0.0483
 1.0  1   c=1   c     c     h          -5.0113     0.0000     0.5895
 1.0  1   c=2   c     c     c=2        -0.3546     0.0000     0.0483
 1.0  1   c=2   c     c     h          -5.0113     0.0000     0.5895
 1.0  1   c_0   c     c     c_0        -1.9504    -1.9061     1.9001
 1.3  1   c_0   c     c     c_1         0.0000     0.0000     0.0000
 1.0  1   c_0   c     c     h         -10.0179    -2.8145     0.1665
 1.3  1   c_0   c     c     n           0.0000     0.0000     0.0000
 1.0  1   c_0   c     c     o         -13.0271    -8.7622    -5.6084
 1.0  1   c_1   c     c     c_1         1.4759     0.5852    -0.1863
 1.3  1   c_1   c     c     cp          0.0000     0.0000     0.0000
 2.1  8   c_1   c     c     h          -3.5039     1.2458    -0.7610
 1.0  1   c_1   c     c     n          -1.2216    -4.0706    -3.3973
 1.3  1   c_1   c     c     o           0.0000     0.0000     0.0000
 1.3  1   c_1   c     c     s           0.0000     0.0000     0.0000
 1.3  1   cp    c     c     h           0.0000     0.0000     0.0000
 1.3  1   cp    c     c     n           0.0000     0.0000     0.0000
 1.0  1   h     c     c     h         -14.2610    -0.5322    -0.4864
 1.0  1   h     c     c     n          -4.1028    -0.5941    -0.0470
 1.0  1   h     c     c     n+         -9.8826    -3.7138    -0.1022
 1.1  1   h     c     c     n=         -3.5152    -2.2975    -1.2765
 1.1  1   h     c     c     n=1        -3.5152    -2.2975    -1.2765
 1.1  1   h     c     c     n=2        -3.5152    -2.2975    -1.2765
 1.0  1   h     c     c     na        -10.4959    -0.7647    -0.0545
 1.0  1   h     c     c     nr         -3.5152    -2.2975    -1.2765
 1.0  1   h     c     c     o         -16.7975    -1.2296    -0.2750
 1.0  1   h     c     c     s          -5.7537    -2.0104     0.2813
 1.3  1   n     c     c     o           0.0000     0.0000     0.0000
 1.3  1   n     c     c     s           0.0000     0.0000     0.0000
 1.0  1   na    c     c     na         -3.3497     1.0143    -3.0062
 1.0  1   o     c     c     o         -17.2585    -3.6157    -0.8364
 1.0  1   s     c     c     s           1.7001    -3.3479    -0.8067
 1.0  1   c     c     c-    o-          0.6798     0.9388    -1.8478
 1.0  1   h     c     c-    o-         -5.7009     0.7758    -0.4090
 1.3  1   n     c     c-    o-          0.0000     0.0000     0.0000
 1.0  1   c     c     c=    c           0.5332     0.0000    -3.2287
 1.0  1   c     c     c=    c=         -2.1444     0.0000    -0.1038
 1.0  1   c     c     c=    c=1        -2.1444     0.0000    -0.1038
 1.0  1   c     c     c=    c=2        -2.1444     0.0000    -0.1038
 1.0  1   c     c     c=    h           1.2814     0.0000    -1.1022
 1.0  1   c=    c     c=    c=         -1.6681     0.0000    -0.9939
 1.0  1   c=    c     c=    c=1        -1.6681     0.0000    -0.9939
 1.0  1   c=    c     c=    c=2        -1.6681     0.0000    -0.9939
 1.0  1   c=    c     c=    h           2.9454     0.0000    -0.2084
 1.0  1   c=1   c     c=    c=         -1.6681     0.0000    -0.9939
 1.0  1   c=1   c     c=    c=1        -1.6681     0.0000    -0.9939
 1.0  1   c=1   c     c=    c=2        -1.6681     0.0000    -0.9939
 1.0  1   c=1   c     c=    h           2.9454     0.0000    -0.2084
 1.0  1   c=2   c     c=    c=         -1.6681     0.0000    -0.9939
 1.0  1   c=2   c     c=    c=1        -1.6681     0.0000    -0.9939
 1.0  1   c=2   c     c=    c=2        -1.6681     0.0000    -0.9939
 1.0  1   c=2   c     c=    h           2.9454     0.0000    -0.2084
 1.0  1   h     c     c=    c           1.8427     0.0000    -0.2743
 1.0  1   h     c     c=    c=         -1.5727     0.0000     0.6565
 1.0  1   h     c     c=    c=1        -1.5727     0.0000     0.6565
 1.0  1   h     c     c=    c=2        -1.5727     0.0000     0.6565
 1.0  1   h     c     c=    h           1.8730     0.0000    -0.3702
 1.0  1   c     c     c=1   c           0.5332     0.0000    -3.2287
 1.0  1   c     c     c=1   c=         -2.1444     0.0000    -0.1038
 1.0  1   c     c     c=1   c=1        -2.1444     0.0000    -0.1038
 1.0  1   c     c     c=1   c=2        -2.1444     0.0000    -0.1038
 1.0  1   c     c     c=1   h           1.2814     0.0000    -1.1022
 1.0  1   c=    c     c=1   c=         -1.6681     0.0000    -0.9939
 1.0  1   c=    c     c=1   c=1        -1.6681     0.0000    -0.9939
 1.0  1   c=    c     c=1   c=2        -1.6681     0.0000    -0.9939
 1.0  1   c=    c     c=1   h           2.9454     0.0000    -0.2084
 1.0  1   c=1   c     c=1   c=         -1.6681     0.0000    -0.9939
 1.0  1   c=1   c     c=1   c=1        -1.6681     0.0000    -0.9939
 1.0  1   c=1   c     c=1   c=2        -1.6681     0.0000    -0.9939
 1.0  1   c=1   c     c=1   h           2.9454     0.0000    -0.2084
 1.0  1   c=2   c     c=1   c=         -1.6681     0.0000    -0.9939
 1.0  1   c=2   c     c=1   c=1        -1.6681     0.0000    -0.9939
 1.0  1   c=2   c     c=1   c=2        -1.6681     0.0000    -0.9939
 1.0  1   c=2   c     c=1   h           2.9454     0.0000    -0.2084
 1.0  1   h     c     c=1   c           1.8427     0.0000    -0.2743
 1.0  1   h     c     c=1   c=         -1.5727     0.0000     0.6565
 1.0  1   h     c     c=1   c=1        -1.5727     0.0000     0.6565
 1.0  1   h     c     c=1   c=2        -1.5727     0.0000     0.6565
 1.0  1   h     c     c=1   h           1.8730     0.0000    -0.3702
 1.0  1   c     c     c=2   c           0.5332     0.0000    -3.2287
 1.0  1   c     c     c=2   c=         -2.1444     0.0000    -0.1038
 1.0  1   c     c     c=2   c=1        -2.1444     0.0000    -0.1038
 1.0  1   c     c     c=2   c=2        -2.1444     0.0000    -0.1038
 1.0  1   c     c     c=2   h           1.2814     0.0000    -1.1022
 1.0  1   c=    c     c=2   c=         -1.6681     0.0000    -0.9939
 1.0  1   c=    c     c=2   c=1        -1.6681     0.0000    -0.9939
 1.0  1   c=    c     c=2   c=2        -1.6681     0.0000    -0.9939
 1.0  1   c=    c     c=2   h           2.9454     0.0000    -0.2084
 1.0  1   c=1   c     c=2   c=         -1.6681     0.0000    -0.9939
 1.0  1   c=1   c     c=2   c=1        -1.6681     0.0000    -0.9939
 1.0  1   c=1   c     c=2   c=2        -1.6681     0.0000    -0.9939
 1.0  1   c=1   c     c=2   h           2.9454     0.0000    -0.2084
 1.0  1   c=2   c     c=2   c=         -1.6681     0.0000    -0.9939
 1.0  1   c=2   c     c=2   c=1        -1.6681     0.0000    -0.9939
 1.0  1   c=2   c     c=2   c=2        -1.6681     0.0000    -0.9939
 1.0  1   c=2   c     c=2   h           2.9454     0.0000    -0.2084
 1.0  1   h     c     c=2   c           1.8427     0.0000    -0.2743
 1.0  1   h     c     c=2   c=         -1.5727     0.0000     0.6565
 1.0  1   h     c     c=2   c=1        -1.5727     0.0000     0.6565
 1.0  1   h     c     c=2   c=2        -1.5727     0.0000     0.6565
 1.0  1   h     c     c=2   h           1.8730     0.0000    -0.3702
 1.0  1   c     c     c_0   c         -23.1690    -7.7081    -2.7448
 1.0  1   c     c     c_0   h         -21.9419    -7.2083    -2.8155
 1.0  1   c     c     c_0   o_1       -24.0688    11.6419    -2.4192
 1.0  1   h     c     c_0   c         -16.9266    -6.1382     0.9282
 1.0  1   h     c     c_0   h         -15.5201    -4.9674     0.8183
 1.0  1   h     c     c_0   o_1       -17.9965     9.9861     1.0989
 1.0  1   o     c     c_0   h          -0.5846     2.8755     3.8323
 1.0  1   o     c     c_0   o_1        -5.3484     7.4360    -6.7454
 2.1  8   c     c     c_1   n_2        -2.0061    -1.5432     1.9095
 2.1  8   c     c     c_1   o_1         0.3388    -0.1096     0.1219
 2.1  8   c     c     c_1   o_2       -17.3280    -5.7900    -3.2114
 2.1  8   h     c     c_1   n_2         0.2296    -0.4149     0.8003
 2.1  8   h     c     c_1   o_1         0.2359     0.9139     0.9594
 2.1  8   h     c     c_1   o_2       -13.7686    -2.5959     1.1934
 1.0  1   n     c     c_1   n          -4.3657    -2.2332    -5.4979
 1.0  1   n     c     c_1   o_1        -4.5035     4.8982     0.4274
 1.3  1   n+    c     c_1   n           0.0000     0.0000     0.0000
 1.3  1   n+    c     c_1   o_1         0.0000     0.0000     0.0000
 1.3  1   c     c     cp    cp          0.0000     0.0000     0.0000
 1.3  1   c     c     cp    np          0.0000     0.0000     0.0000
 1.0  1   h     c     cp    cp         -5.5679     1.4083     0.3010
 1.3  1   h     c     cp    np          0.0000     0.0000     0.0000
 1.0  1   c     c     n     c          -4.7070    -1.0555    -2.9844
 1.0  1   c     c     n     c_1        -3.9501    -0.4002    -0.6798
 1.0  1   c     c     n     h*         -3.5406    -3.3866     0.0352
 1.3  1   c-    c     n     c_1         0.0000     0.0000     0.0000
 1.3  1   c-    c     n     h*          0.0000     0.0000     0.0000
 1.0  1   c_1   c     n     c           1.2610    -3.5631    -3.0902
 1.0  1   c_1   c     n     c_1        -4.7439    -5.1049    -5.4294
 1.0  1   c_1   c     n     h*         -1.4517     4.0426    -0.5276
 1.0  1   h     c     n     c          -2.2930     0.3254     0.9658
 1.0  1   h     c     n     c_1        -0.6899    -2.2646     1.1579
 1.0  1   h     c     n     h*         -1.1752     2.8058     0.8083
 1.0  1   c     c     n+    c           6.2579    -5.0818     6.0511
 1.0  1   c     c     n+    h+         -0.5922    -1.2262     0.4264
 1.3  1   c_0   c     n+    h+          0.0000     0.0000     0.0000
 1.3  1   c_1   c     n+    h+          0.0000     0.0000     0.0000
 1.0  1   h     c     n+    c           0.7630     2.6303    -2.5974
 1.0  1   h     c     n+    h+         -0.6980     0.8910    -0.1895
 1.1  1   c     c     n=    cr         -1.4041     0.0273     3.4079
 1.1  1   h     c     n=    c=          5.1711     0.3481    -1.7808
 1.1  1   c     c     n=1   cr         -1.4041     0.0273     3.4079
 1.1  1   h     c     n=1   c=          5.1711     0.3481    -1.7808
 1.1  1   c     c     n=2   cr         -1.4041     0.0273     3.4079
 1.1  1   h     c     n=2   c=          5.1711     0.3481    -1.7808
 1.0  1   c     c     na    c          -8.0036    -7.7321    -3.0640
 1.0  1   c     c     na    h*         -2.2208     0.5479    -0.3527
 1.0  1   h     c     na    c          -6.4529    -6.8122    -1.1632
 1.0  1   h     c     na    h*         -3.4611     1.6996    -0.6007
 1.0  1   c     c     nr    c+         -1.4041     0.0273     3.4079
 1.0  1   c     c     nr    h*         -2.3795     2.5294    -0.7295
 1.0  1   h     c     nr    c+          5.1711     0.3481    -1.7808
 1.0  1   h     c     nr    h*         -0.4138    -2.8616     0.0071
 1.0  1   c     c     o     c          -5.9288    -2.7007    -0.3175
 1.0  1   c     c     o     c_0         9.9416     2.6421     2.2333
 1.0  1   c     c     o     h*          1.2472     0.0000     0.7485
 1.0  1   c_0   c     o     c_0         0.2579     3.9647     2.0421
 1.0  1   h     c     o     c          -6.8007    -4.6546    -1.4101
 1.0  1   h     c     o     c_0         7.7147     4.2557    -1.0118
 1.0  1   h     c     o     h*          0.0000     0.9241    -0.5889
 2.1  6   c     c     o_2   c_1        -5.4350     0.0000     0.0000
 1.0  1   c     c     s     c          -2.5172    -2.0107    -2.8547
 1.0  1   c     c     s     h           0.5020    -1.0204    -0.9177
 1.0  1   c     c     s     s          -0.3126    -0.7601    -0.9170
 1.0  1   h     c     s     c          -0.6955    -2.9427    -1.2372
 1.0  1   h     c     s     h          -0.3729     0.5373    -0.7035
 1.0  1   h     c     s     s          -0.2656    -2.0225    -0.6959
 1.0  1   s     c     s     c           1.0855    -2.3500     0.7030
 1.0  1   s     c     s     h           0.4519    -0.5196     0.2959
 2.2  9   h     c     si    c           0.0000     0.0000     0.0000
 2.2  9   h     c     si    h           0.0000     0.0000    -0.5906
 2.2  9   h     c     si    si          0.0000     0.0000    -0.1909
 1.0  1   nr    c+    nr    c          -0.1366     8.6368    -3.9926
 1.0  1   nr    c+    nr    h*          1.5296     4.9027     1.1466
 1.0  1   c     c=    c=    c          -0.1899     5.5768     0.0000
 1.0  1   c     c=    c=    h           1.1220     6.0669     0.0000
 1.0  1   h     c=    c=    h           0.8558     6.3911     0.0000
 1.0  1   c     c=    c=1   c          -0.1899     5.5768     0.0000
 1.0  1   c     c=    c=1   h           1.1220     6.0669     0.0000
 1.0  1   h     c=    c=1   c           1.1220     6.0669     0.0000
 1.0  1   h     c=    c=1   h           0.8558     6.3911     0.0000
 1.0  1   c     c=    c=2   c          -0.1899     5.5768     0.0000
 1.0  1   c     c=    c=2   h           1.1220     6.0669     0.0000
 1.0  1   h     c=    c=2   c           1.1220     6.0669     0.0000
 1.0  1   h     c=    c=2   h           0.8558     6.3911     0.0000
 1.0  1   c     c=1   c=1   h           1.1220     6.0669     0.0000
 1.0  1   c     c=1   c=2   h           1.1220     6.0669     0.0000
 1.0  1   h     c=1   c=2   c           1.1220     6.0669     0.0000
 1.0  1   c     c=2   c=2   h           1.1220     6.0669     0.0000
 1.0  1   o_1   c_0   o     c           0.4552     7.3091     0.2842
 1.0  1   o_1   c_0   o     h*          5.2742     3.3850    -7.9263
 2.1  8   n_2   c_1   cp    cp          0.0000     2.4002     0.0000
 2.1  6   o_1   c_1   cp    cp          0.0000     2.4002     0.0000
 2.1  6   o_2   c_1   cp    cp          0.0000     2.4002     0.0000
 1.0  1   h     c_1   n     c_1        -0.4825    -0.0591    -0.8262
 1.0  1   n     c_1   n     h*         -1.2443    -4.4363     2.2089
 1.0  1   o_1   c_1   n     c          -8.8301    14.3079    -1.7716
 1.0  1   o_1   c_1   n     c_1        -0.1118    -1.1990     0.6784
 1.0  1   o_1   c_1   n     h*         -0.9084     6.1447    -0.4852
 2.1  8   c     c_1   n_2   c          -9.2512     3.4093    -2.8365
 2.1  8   c     c_1   n_2   hn2        -0.5298     4.7356    -1.0637
 2.1  8   h     c_1   n_2   c         -11.7253     3.2050    -3.0119
 2.1  8   h     c_1   n_2   hn2        -0.9656     5.2038    -2.3087
 2.1  8   c     c_1   o_2   c           1.3445     3.5515    -4.9202
 2.1  8   c     c_1   o_2   ho2         2.1452     0.5482    -2.3693
 2.1  8   h     c_1   o_2   c           0.1687     3.5065    -2.0722
 2.1  8   h     c_1   o_2   ho2        -1.8538     2.5766    -0.6194
 2.1  6   o_1   c_1   o_2   c           4.2600     0.0000     0.0000
 1.0  6   o_1   c_1   o_2   c           0.0000     4.9491     0.0000
 2.1  6   o_1   c_1   o_2   cp          4.2600     0.0000     0.0000
 2.1  6   o_1   c_1   o_2   ho2         4.2600     0.0000     0.0000
 2.1  7   n_2   c_2   n_2   c           0.0000     6.3286     0.0000
 2.1  7   n_2   c_2   n_2   cp          0.0000     6.3286     0.0000
 2.1  7   n_2   c_2   n_2   ho2         0.0000     6.3286     0.0000
 2.1  7   o_1   c_2   n_2   c           0.0000     4.4700     0.0000
 2.1  7   o_1   c_2   n_2   cp          0.0000     4.4700     0.0000
 2.1  7   o_1   c_2   n_2   hn2         0.0000     4.4700     0.0000
 2.1  7   o_2   c_2   n_2   c           0.0000     6.3163     0.0000
 2.1  7   o_2   c_2   n_2   cp          0.0000     6.3163     0.0000
 2.1  7   o_2   c_2   n_2   hn2         0.0000     6.3163     0.0000
 2.1  7   n_2   c_2   o_2   c           0.0000     6.3562     0.0000
 2.1  7   n_2   c_2   o_2   cp          0.0000     6.3562     0.0000
 2.1  7   n_2   c_2   o_2   ho2         0.0000     6.3562     0.0000
 2.1  7   o_1   c_2   o_2   c           0.0000     4.7148     0.0000
 2.1  7   o_1   c_2   o_2   cp          0.0000     4.7148     0.0000
 2.1  7   o_1   c_2   o_2   ho2         0.0000     4.7148     0.0000
 2.1  7   o_2   c_2   o_2   c           0.0000     6.4376     0.0000
 2.1  7   o_2   c_2   o_2   cp          0.0000     6.4376     0.0000
 2.1  7   o_2   c_2   o_2   ho2         0.0000     6.4376     0.0000
 1.0  1   c     cp    cp    cp          0.0000     9.1792     0.0000
 1.0  1   c     cp    cp    h           0.0000     3.9421     0.0000
 1.3  1   c     cp    cp    nh          0.0000     0.0000     0.0000
 2.1  6   c_1   cp    cp    cp          0.0000     3.8762     0.0000
 1.0  1   cp    cp    cp    cp         27.5989    -2.3120     0.0000
 1.0  1   cp    cp    cp    h           0.0000    -1.1521     0.0000
 2.1  7   cp    cp    cp    n_2         0.0000     5.2012     0.0000
 1.0  1   cp    cp    cp    nh         26.8015     0.9613     0.0000
 1.0  1   cp    cp    cp    nn          0.0000    -0.5693     0.0000
 1.0  1   cp    cp    cp    np          0.0000    11.1878     0.0000
 1.0  1   cp    cp    cp    o           0.0000     4.8255     0.0000
 1.0  6   cp    cp    cp    o_2         0.0000     3.8762     0.0000
 1.0  1   cp    cp    cp    op          0.0000    26.4272     0.0000
 2.2  9   cp    cp    cp    si          0.0000    11.1576     0.0000
 1.0  1   cp    cp    cp    sp          0.0000    13.4627     0.0000
 1.0  1   h     cp    cp    h           0.0000     4.8228     0.0000
 2.1  7   h     cp    cp    n_2         0.0000     5.2012     0.0000
 1.0  1   h     cp    cp    nh          0.0000     6.3385     0.0000
 1.0  1   h     cp    cp    nn          0.0000     2.2883     0.0000
 1.0  1   h     cp    cp    np          0.0000     8.6527     0.0000
 1.0  1   h     cp    cp    o           0.0000     5.5432     0.0000
 1.0  6   h     cp    cp    o_2         0.0000     3.8762     0.0000
 1.0  1   h     cp    cp    op          0.0000     5.2006     0.0000
 2.0  5   h     cp    cp    oz          0.0000     3.8762     0.0000
 2.2  9   h     cp    cp    si          0.0000     6.2168     0.0000
 1.0  1   h     cp    cp    sp          0.0000     8.4859     0.0000
 1.0  1   nh    cp    cp    nh          0.0000    36.5009     0.0000
 1.0  1   nh    cp    cp    np          0.0000    12.7701     0.0000
 1.0  1   np    cp    cp    np          0.0000     1.2134     0.0000
 1.0  1   np    cp    cp    op          0.0000    -0.4207     0.0000
 1.0  1   np    cp    cp    sp          0.0000   -10.5789     0.0000
 2.1  7   cp    cp    n_2   c_2         0.0000     4.9027     0.0000
 2.1  7   cp    cp    n_2   hn2         0.0000     2.4730     0.0000
 1.0  1   cp    cp    nh    cp        -16.9541     6.1871     0.0000
 1.0  1   cp    cp    nh    h*          0.0000     4.9809     0.0000
 1.1  1   cp    cp    nh    hi          0.0000     4.9809     0.0000
 1.0  1   cp    cp    nh    np          0.0000     4.1700     0.0000
 1.0  1   h     cp    nh    cp          0.0000     1.1896     0.0000
 1.0  1   h     cp    nh    h*          0.0000     4.1961     0.0000
 1.1  1   h     cp    nh    hi          0.0000     4.1961     0.0000
 1.0  1   h     cp    nh    np          0.0000    -1.5328     0.0000
 1.0  1   nh    cp    nh    cp          0.0000    29.4327     0.0000
 1.0  1   nh    cp    nh    h*          0.0000     2.6467     0.0000
 1.1  1   nh    cp    nh    hi          0.0000     2.6467     0.0000
 1.0  1   np    cp    nh    cp          0.0000    21.5895     0.0000
 1.0  1   np    cp    nh    h*          0.0000     0.1319     0.0000
 1.1  1   np    cp    nh    hi          0.0000     0.1319     0.0000
 1.0  1   cp    cp    nn    h*          0.0000     3.2085     0.0000
 1.0  1   np    cp    nn    h*          0.0000     3.3310     0.0000
 1.3  1   c     cp    np    cp          0.0000     0.0000     0.0000
 1.0  1   cp    cp    np    cp          0.0000     6.8193     0.0000
 1.0  1   cp    cp    np    nh          0.0000    40.5311     0.0000
 1.0  1   cp    cp    np    np          0.0000     6.2778     0.0000
 1.0  1   h     cp    np    cp          0.0000     5.5902     0.0000
 1.0  1   h     cp    np    nh          0.0000    16.9791     0.0000
 1.0  1   h     cp    np    np          0.0000     6.1422     0.0000
 1.0  1   nh    cp    np    cp          0.0000    27.4546     0.0000
 1.0  1   nn    cp    np    cp          0.0000     1.2696     0.0000
 1.0  1   np    cp    np    cp          0.0000     3.5336     0.0000
 1.0  1   op    cp    np    cp          0.0000    32.9586     0.0000
 1.0  1   op    cp    np    np          0.0000    16.6039     0.0000
 1.0  1   sp    cp    np    cp          0.0000    -0.0974     0.0000
 1.0  1   sp    cp    np    np          0.0000   -13.8045     0.0000
 1.0  1   cp    cp    o     h*          1.1580     3.2697     3.5132
 2.1  6   cp    cp    o_2   c_1         0.0000     2.2650     0.0000
 2.1  7   cp    cp    o_2   c_2         0.0000     2.2650     0.0000
 1.0  1   cp    cp    op    cp          0.0000    42.2966     0.0000
 1.0  1   h     cp    op    cp          0.0000     3.1100     0.0000
 1.0  1   np    cp    op    cp          0.0000    32.4564     0.0000
 2.0  5   cp    cp    oz    cz          0.0000     2.2650     0.0000
 2.2  9   cp    cp    si    h           0.0000     0.0000    -0.3146
 1.0  1   cp    cp    sp    cp          0.0000    46.3218     0.0000
 1.0  1   h     cp    sp    cp          0.0000     1.5349     0.0000
 1.0  1   np    cp    sp    cp          0.0000    54.8848     0.0000
 1.1  1   nr    cr    n=    c          -0.1366     8.6368    -3.9926
 1.1  1   nr    cr    n=1   c          -0.1366     8.6368    -3.9926
 1.1  1   nr    cr    n=2   c          -0.1366     8.6368    -3.9926
 1.1  1   n=    cr    nr    h*          1.5296     4.9027     1.1466
 1.1  1   n=1   cr    nr    h*          1.5296     4.9027     1.1466
 1.1  1   n=2   cr    nr    h*          1.5296     4.9027     1.1466
 2.0  5   oo    cz    oz    c           0.0000     4.6748     0.0000
 2.0  5   oo    cz    oz    cp          0.0000     4.9491     0.0000
 2.0  5   oo    cz    oz    ho2         0.0000     4.6500     0.0000
 2.0  5   oz    cz    oz    c           0.0000     6.4736     0.0000
 2.0  5   oz    cz    oz    cp          0.0000     6.3562     0.0000
 2.0  5   oz    cz    oz    ho2         0.0000     6.4376     0.0000
 1.0  1   cp    nh    np    cp          0.0000     3.9201     0.0000
 1.0  1   h*    nh    np    cp          0.0000    10.0181     0.0000
 1.1  1   hi    nh    np    cp          0.0000    10.0181     0.0000
 1.0  1   cp    np    np    cp          0.0000    13.3902     0.0000
 1.0  1   c     s     s     c          -0.2540    -4.3405    -0.5273
 1.0  1   c     s     s     h          -0.3517    -5.2531    -0.0775
 1.0  1   h     s     s     h          -0.7575    -5.2517    -0.6380
 2.2  9   c     si    si    h           0.0000     0.0000    -0.6941
 2.2  9   h     si    si    h           0.0000     0.0000    -0.6302
 2.2  9   h     si    si    si          0.0000     0.0000     0.0000


#angle-torsion_3      cff91

> E = (Theta - Theta0) * 
>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }

!                                                  LEFT                               RIGHT
!                                      -----------------------------       -----------------------------
!Ver Ref    I     J     K     L          F(1)       F(2)       F(3)          F(1)       F(2)       F(3)
!--- ---  ----- ----- ----- -----      -------    -------    -------       -------    -------    -------
 1.0  1   c     c     c     c           0.3886    -0.3139     0.1389
 1.0  1   c     c     c     c-         16.6010     0.1267     3.1777       -0.7732     2.4204    -1.5184
 1.0  1   c     c     c     c=          2.4027     0.0000     0.0000        1.1559     0.0000    -1.2900
 1.0  1   c     c     c     c=1         2.4027     0.0000     0.0000        1.1559     0.0000    -1.2900
 1.0  1   c     c     c     c=2         2.4027     0.0000     0.0000        1.1559     0.0000    -1.2900
 1.0  1   c     c     c     c_0        -0.7456    -0.9583     0.8454       -2.5845    -1.2743     1.7141
 1.0  1   c     c     c     c_1        -0.2607     0.3203    -0.2283        0.0515    -0.0674    -0.0474
 1.0  1   c     c     c     h          -0.2454     0.0000    -0.1136        0.3113     0.4516    -0.1988
 1.0  1   c     c     c     n          -0.5501    -1.6982     0.2485        0.2039     0.1602    -0.7946
 1.0  1   c     c     c     n+         -0.9595     0.7467    -1.9504       -0.1098    -0.2380     0.1934
 1.1  1   c     c     c     n=         -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
 1.1  1   c     c     c     n=1        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
 1.1  1   c     c     c     n=2        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
 1.0  1   c     c     c     na         -1.9225    -1.3450     0.2210        2.0125     0.9440    -2.7612
 1.0  1   c     c     c     o           0.5623    -0.3041    -0.4015        0.9672    -0.7566    -1.2331
 1.0  1   c     c     c     s          -2.0927    -0.1498    -1.7848        1.1179     0.3638     0.9423
 1.3  1   c-    c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c-    c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c-    c     c     h           1.6575    -0.4577     0.3610        3.9318     2.2235     0.3670
 1.3  1   c-    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c=    c     c     c=         -0.4053     0.0000     0.4300
 1.0  1   c=    c     c     c=1        -0.4053     0.0000     0.4300       -0.4053     0.0000     0.4300
 1.0  1   c=    c     c     c=2        -0.4053     0.0000     0.4300       -0.4053     0.0000     0.4300
 1.0  1   c=    c     c     h           0.6083     0.0000     0.0000       -0.8714     0.0000     0.0000
 1.0  1   c=1   c     c     c=1        -0.4053     0.0000     0.4300
 1.0  1   c=1   c     c     c=2        -0.4053     0.0000     0.4300       -0.4053     0.0000     0.4300
 1.0  1   c=1   c     c     h           0.6083     0.0000     0.0000       -0.8714     0.0000     0.0000
 1.0  1   c=2   c     c     c=2        -0.4053     0.0000     0.4300
 1.0  1   c=2   c     c     h           0.6083     0.0000     0.0000       -0.8714     0.0000     0.0000
 1.0  1   c_0   c     c     c_0        -1.2721     1.3999     2.1186
 1.3  1   c_0   c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c_0   c     c     h          -1.6930    -0.6252    -0.2148        0.0492     0.7162    -0.2277
 1.3  1   c_0   c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c_0   c     c     o          -1.5208    -0.2517    -1.4935        0.1954     2.8739     0.2244
 1.0  1   c_1   c     c     c_1         3.4514     1.2507    -0.0448
 1.3  1   c_1   c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c_1   c     c     h          -0.7466    -0.9448    -0.6321        0.0162     1.4211    -1.4092
 1.0  1   c_1   c     c     n          -1.3514    -2.3795    -0.2640       -1.5812    -0.8296    -1.6076
 1.3  1   c_1   c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   c_1   c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   cp    c     c     h           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   cp    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   h     c     c     h          -0.8085     0.5569    -0.2466
 1.0  1   h     c     c     n          -1.2469     1.6933    -1.2081       -1.9820     0.2325    -0.3928
 1.0  1   h     c     c     n+         -3.4109     0.6476    -0.9584       -2.8694     1.6172    -1.4627
 1.1  1   h     c     c     n=         -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
 1.1  1   h     c     c     n=1        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
 1.1  1   h     c     c     n=2        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
 1.0  1   h     c     c     na          0.5111     1.6328    -1.0155       -1.1075     0.2820     0.8318
 1.0  1   h     c     c     nr         -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
 1.0  1   h     c     c     o           2.3668     2.4920    -1.0122       -0.1892     0.4918     0.7273
 1.0  1   h     c     c     s          -2.0382     0.2102    -0.9023        0.3322    -0.0519    -0.3553
 1.3  1   n     c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.3  1   n     c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   na    c     c     na          1.3673     0.4528    -2.7700
 1.0  1   o     c     c     o           0.5511     0.9737    -0.6673
 1.0  1   s     c     c     s          -5.0565    -0.6355     0.6015
 1.0  1   c     c     c-    o-         13.2220     1.3271    -0.3941        2.9333     2.2593    -0.5573
 1.0  1   h     c     c-    o-         12.0720     0.2388    -0.0426       -4.2825     1.1254    -0.1481
 1.3  1   n     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
 1.0  1   c     c     c=    c           2.0729     0.0000     0.0000       -1.9373     0.0000     0.0000
 1.0  1   c     c     c=    c=         -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
 1.0  1   c     c     c=    c=1        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
 1.0  1   c     c     c=    c=2        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
 1.0  1   c     c     c=    h           0.5311     0.0000     0.0000       -0.9172     0.0000     0.0000
 1.0  1   c=    c     c=    c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=    c     c=    c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=    c     c=    c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=    c     c=    h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
 1.0  1   c=1   c     c=    c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=1   c     c=    c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=1   c     c=    c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=1   c     c=    h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
 1.0  1   c=2   c     c=    c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=2   c     c=    c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=2   c     c=    c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=2   c     c=    h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
 1.0  1   h     c     c=    c           0.9753     0.0000     0.0000        0.7525     0.0000     0.0000
 1.0  1   h     c     c=    c=          1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
 1.0  1   h     c     c=    c=1         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
 1.0  1   h     c     c=    c=2         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
 1.0  1   h     c     c=    h           1.9061     0.0000     0.0000       -0.0677     0.0000     0.0000
 1.0  1   c     c     c=1   c           2.0729     0.0000     0.0000       -1.9373     0.0000     0.0000
 1.0  1   c     c     c=1   c=         -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
 1.0  1   c     c     c=1   c=1        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
 1.0  1   c     c     c=1   c=2        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
 1.0  1   c     c     c=1   h           0.5311     0.0000     0.0000       -0.9172     0.0000     0.0000
 1.0  1   c=    c     c=1   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=    c     c=1   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=    c     c=1   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=    c     c=1   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
 1.0  1   c=1   c     c=1   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=1   c     c=1   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=1   c     c=1   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=1   c     c=1   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
 1.0  1   c=2   c     c=1   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=2   c     c=1   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=2   c     c=1   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=2   c     c=1   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
 1.0  1   h     c     c=1   c           0.9753     0.0000     0.0000        0.7525     0.0000     0.0000
 1.0  1   h     c     c=1   c=          1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
 1.0  1   h     c     c=1   c=1         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
 1.0  1   h     c     c=1   c=2         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
 1.0  1   h     c     c=1   h           1.9061     0.0000     0.0000       -0.0677     0.0000     0.0000
 1.0  1   c     c     c=2   c           2.0729     0.0000     0.0000       -1.9373     0.0000     0.0000
 1.0  1   c     c     c=2   c=         -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
 1.0  1   c     c     c=2   c=1        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
 1.0  1   c     c     c=2   c=2        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
 1.0  1   c     c     c=2   h           0.5311     0.0000     0.0000       -0.9172     0.0000     0.0000
 1.0  1   c=    c     c=2   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=    c     c=2   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=    c     c=2   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=    c     c=2   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
 1.0  1   c=1   c     c=2   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=1   c     c=2   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=1   c     c=2   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=1   c     c=2   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
 1.0  1   c=2   c     c=2   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=2   c     c=2   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=2   c     c=2   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
 1.0  1   c=2   c     c=2   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
 1.0  1   h     c     c=2   c           0.9753     0.0000     0.0000        0.7525     0.0000     0.0000
 1.0  1   h     c     c=2   c=          1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
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