Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
    (Intermolecular threshold: 0.05 kcal/mol)
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
  13. CR (   1)Pt   1                / 24. LP*(   6)Pt   1                   14.56    3.89    0.243
  16. CR (   4)Pt   1                / 27. LP*(   9)Pt   1                    1.90    2.18    0.058
  19. LP (   1)Pt   1                / 24. LP*(   6)Pt   1                    0.81    0.33    0.017
  22. LP (   4)Pt   1                / 24. LP*(   6)Pt   1                    0.92    0.36    0.018
  23. LP (   5)Pt   1                / 50. RY*(   3)Pt   1                    0.57    0.94    0.022
  24. LP*(   6)Pt   1                / 26. LP*(   8)Pt   1                   10.93    0.21    0.077
  24. LP*(   6)Pt   1                / 48. RY*(   1)Pt   1                    3.67    0.59    0.086
  24. LP*(   6)Pt   1                / 56. RY*(   9)Pt   1                   17.82    3.02    0.426
  25. LP*(   7)Pt   1                / 49. RY*(   2)Pt   1                    1.92    0.20    0.059
  25. LP*(   7)Pt   1                / 50. RY*(   3)Pt   1                    3.04    0.32    0.094
  26. LP*(   8)Pt   1                / 48. RY*(   1)Pt   1                    0.62    0.38    0.049

 from unit  1 to unit  2
  13. CR (   1)Pt   1                / 57. RY*(   1) P   2                    1.83    4.72    0.083
  13. CR (   1)Pt   1                /101. BD*(   1) P   2 -Cl   4            2.61    3.77    0.093
  13. CR (   1)Pt   1                /102. BD*(   1) P   2 -Cl   5            5.68    3.76    0.138
  13. CR (   1)Pt   1                /103. BD*(   1) P   2 -Cl   7            2.61    3.77    0.093
  14. CR (   2)Pt   1                / 57. RY*(   1) P   2                    0.29    3.02    0.026
  14. CR (   2)Pt   1                / 59. RY*(   3) P   2                    0.06    2.82    0.012
  14. CR (   2)Pt   1                / 60. RY*(   4) P   2                    0.07   13.32    0.028
  14. CR (   2)Pt   1                /101. BD*(   1) P   2 -Cl   4            0.34    2.07    0.025
  14. CR (   2)Pt   1                /102. BD*(   1) P   2 -Cl   5            2.57    2.06    0.069
  14. CR (   2)Pt   1                /103. BD*(   1) P   2 -Cl   7            0.34    2.07    0.025
  15. CR (   3)Pt   1                / 57. RY*(   1) P   2                    0.14    3.02    0.019
  15. CR (   3)Pt   1                / 59. RY*(   3) P   2                    0.06    2.82    0.012
  15. CR (   3)Pt   1                / 60. RY*(   4) P   2                    0.07   13.31    0.026
  15. CR (   3)Pt   1                /101. BD*(   1) P   2 -Cl   4            0.80    2.07    0.038
  15. CR (   3)Pt   1                /102. BD*(   1) P   2 -Cl   5            0.24    2.06    0.021
  15. CR (   3)Pt   1                /103. BD*(   1) P   2 -Cl   7            0.80    2.07    0.038
  16. CR (   4)Pt   1                / 58. RY*(   2) P   2                    0.12    2.75    0.016
  16. CR (   4)Pt   1                /101. BD*(   1) P   2 -Cl   4            0.35    2.06    0.025
  16. CR (   4)Pt   1                /103. BD*(   1) P   2 -Cl   7            0.35    2.06    0.025
  19. LP (   1)Pt   1                / 57. RY*(   1) P   2                    1.96    1.16    0.043
  19. LP (   1)Pt   1                / 60. RY*(   4) P   2                    1.38   11.45    0.112
  19. LP (   1)Pt   1                / 65. RY*(   1)Cl   4                    0.30    4.16    0.032
  19. LP (   1)Pt   1                / 68. RY*(   4)Cl   4                    0.08    4.28    0.017
  19. LP (   1)Pt   1                / 69. RY*(   1)Cl   5                    0.32    3.93    0.032
  19. LP (   1)Pt   1                / 72. RY*(   4)Cl   5                    0.06    4.17    0.014
  19. LP (   1)Pt   1                / 77. RY*(   1)Cl   7                    0.30    4.16    0.032
  19. LP (   1)Pt   1                / 80. RY*(   4)Cl   7                    0.08    4.29    0.017
  20. LP (   2)Pt   1                / 58. RY*(   2) P   2                    0.06    0.91    0.007
  20. LP (   2)Pt   1                /101. BD*(   1) P   2 -Cl   4            2.32    0.21    0.020
  20. LP (   2)Pt   1                /103. BD*(   1) P   2 -Cl   7            2.31    0.21    0.020
  21. LP (   3)Pt   1                / 58. RY*(   2) P   2                    0.12    0.91    0.009
  21. LP (   3)Pt   1                /101. BD*(   1) P   2 -Cl   4            2.83    0.21    0.022
  21. LP (   3)Pt   1                /103. BD*(   1) P   2 -Cl   7            2.82    0.21    0.022
  22. LP (   4)Pt   1                / 57. RY*(   1) P   2                    0.43    1.19    0.021
  22. LP (   4)Pt   1                / 60. RY*(   4) P   2                    1.41   11.48    0.119
  22. LP (   4)Pt   1                / 65. RY*(   1)Cl   4                    0.20    4.19    0.027
  22. LP (   4)Pt   1                / 70. RY*(   2)Cl   5                    0.06    1.27    0.008
  22. LP (   4)Pt   1                / 72. RY*(   4)Cl   5                    0.07    4.20    0.016
  22. LP (   4)Pt   1                / 77. RY*(   1)Cl   7                    0.20    4.19    0.027
  22. LP (   4)Pt   1                / 80. RY*(   4)Cl   7                    0.05    4.32    0.014
  22. LP (   4)Pt   1                /101. BD*(   1) P   2 -Cl   4            1.11    0.24    0.015
  22. LP (   4)Pt   1                /102. BD*(   1) P   2 -Cl   5           10.11    0.23    0.044
  22. LP (   4)Pt   1                /103. BD*(   1) P   2 -Cl   7            1.13    0.24    0.015
  23. LP (   5)Pt   1                / 57. RY*(   1) P   2                    3.34    1.18    0.060
  23. LP (   5)Pt   1                / 59. RY*(   3) P   2                    0.18    0.98    0.013
  23. LP (   5)Pt   1                / 60. RY*(   4) P   2                    5.66   11.47    0.246
  23. LP (   5)Pt   1                / 65. RY*(   1)Cl   4                    0.47    4.18    0.043
  23. LP (   5)Pt   1                / 69. RY*(   1)Cl   5                    0.36    3.95    0.036
  23. LP (   5)Pt   1                / 70. RY*(   2)Cl   5                    0.12    1.26    0.012
  23. LP (   5)Pt   1                / 77. RY*(   1)Cl   7                    0.47    4.18    0.043
  23. LP (   5)Pt   1                /101. BD*(   1) P   2 -Cl   4            1.40    0.23    0.016
  23. LP (   5)Pt   1                /102. BD*(   1) P   2 -Cl   5            0.60    0.22    0.010
  23. LP (   5)Pt   1                /103. BD*(   1) P   2 -Cl   7            1.40    0.23    0.016
  24. LP*(   6)Pt   1                / 57. RY*(   1) P   2                    0.75    0.83    0.045
  24. LP*(   6)Pt   1                / 60. RY*(   4) P   2                   14.36   11.12    0.734
  24. LP*(   6)Pt   1                / 65. RY*(   1)Cl   4                    0.14    3.83    0.043
  24. LP*(   6)Pt   1                / 66. RY*(   2)Cl   4                    1.24    0.81    0.058
  24. LP*(   6)Pt   1                / 67. RY*(   3)Cl   4                    0.07    0.71    0.013
  24. LP*(   6)Pt   1                / 69. RY*(   1)Cl   5                    0.19    3.60    0.048
  24. LP*(   6)Pt   1                / 70. RY*(   2)Cl   5                    0.55    0.91    0.041
  24. LP*(   6)Pt   1                / 72. RY*(   4)Cl   5                    0.10    3.84    0.035
  24. LP*(   6)Pt   1                / 77. RY*(   1)Cl   7                    0.14    3.83    0.043
  24. LP*(   6)Pt   1                / 78. RY*(   2)Cl   7                    1.23    0.81    0.058
  24. LP*(   6)Pt   1                / 79. RY*(   3)Cl   7                    0.07    0.71    0.013
  25. LP*(   7)Pt   1                / 57. RY*(   1) P   2                    4.80    0.56    0.154
  25. LP*(   7)Pt   1                / 59. RY*(   3) P   2                    1.91    0.36    0.078
  25. LP*(   7)Pt   1                / 60. RY*(   4) P   2                    8.71   10.86    0.923
  25. LP*(   7)Pt   1                / 65. RY*(   1)Cl   4                    0.79    3.56    0.160
  25. LP*(   7)Pt   1                / 66. RY*(   2)Cl   4                    0.14    0.54    0.026
  25. LP*(   7)Pt   1                / 69. RY*(   1)Cl   5                    0.09    3.33    0.051
  25. LP*(   7)Pt   1                / 72. RY*(   4)Cl   5                    0.22    3.58    0.085
  25. LP*(   7)Pt   1                / 77. RY*(   1)Cl   7                    0.79    3.56    0.160
  25. LP*(   7)Pt   1                / 78. RY*(   2)Cl   7                    0.14    0.54    0.026
  26. LP*(   8)Pt   1                / 57. RY*(   1) P   2                    2.18    0.62    0.115
  26. LP*(   8)Pt   1                / 59. RY*(   3) P   2                    0.67    0.42    0.053
  26. LP*(   8)Pt   1                / 60. RY*(   4) P   2                    3.60   10.91    0.632
  26. LP*(   8)Pt   1                / 65. RY*(   1)Cl   4                    0.09    3.61    0.057
  26. LP*(   8)Pt   1                / 67. RY*(   3)Cl   4                    0.08    0.50    0.020
  26. LP*(   8)Pt   1                / 69. RY*(   1)Cl   5                    0.30    3.39    0.102
  26. LP*(   8)Pt   1                / 77. RY*(   1)Cl   7                    0.09    3.61    0.057
  26. LP*(   8)Pt   1                / 79. RY*(   3)Cl   7                    0.08    0.50    0.020

 from unit  1 to unit  3
  13. CR (   1)Pt   1                / 61. RY*(   1) P   3                    1.80    4.66    0.082
  13. CR (   1)Pt   1                /104. BD*(   1) P   3 -Cl   6            3.89    3.77    0.114
  13. CR (   1)Pt   1                /105. BD*(   1) P   3 -Cl   8            3.89    3.77    0.114
  13. CR (   1)Pt   1                /106. BD*(   1) P   3 -Cl   9            2.99    3.77    0.100
  14. CR (   2)Pt   1                / 61. RY*(   1) P   3                    0.34    2.96    0.028
  14. CR (   2)Pt   1                / 64. RY*(   4) P   3                    0.07   13.32    0.028
  14. CR (   2)Pt   1                /104. BD*(   1) P   3 -Cl   6            1.45    2.07    0.052
  14. CR (   2)Pt   1                /105. BD*(   1) P   3 -Cl   8            1.45    2.07    0.052
  14. CR (   2)Pt   1                /106. BD*(   1) P   3 -Cl   9            0.26    2.07    0.022
  15. CR (   3)Pt   1                / 61. RY*(   1) P   3                    0.11    2.96    0.016
  15. CR (   3)Pt   1                / 63. RY*(   3) P   3                    0.11    2.81    0.015
  15. CR (   3)Pt   1                / 64. RY*(   4) P   3                    0.06   13.32    0.026
  15. CR (   3)Pt   1                /104. BD*(   1) P   3 -Cl   6            0.23    2.07    0.021
  15. CR (   3)Pt   1                /105. BD*(   1) P   3 -Cl   8            0.24    2.07    0.021
  15. CR (   3)Pt   1                /106. BD*(   1) P   3 -Cl   9            1.33    2.07    0.049
  16. CR (   4)Pt   1                / 62. RY*(   2) P   3                    0.12    2.76    0.016
  16. CR (   4)Pt   1                /104. BD*(   1) P   3 -Cl   6            0.36    2.05    0.025
  16. CR (   4)Pt   1                /105. BD*(   1) P   3 -Cl   8            0.36    2.05    0.026
  19. LP (   1)Pt   1                / 61. RY*(   1) P   3                    1.73    1.10    0.039
  19. LP (   1)Pt   1                / 64. RY*(   4) P   3                    1.19   11.45    0.104
  19. LP (   1)Pt   1                / 73. RY*(   1)Cl   6                    0.21    4.05    0.026
  19. LP (   1)Pt   1                / 76. RY*(   4)Cl   6                    0.05    4.21    0.013
  19. LP (   1)Pt   1                / 81. RY*(   1)Cl   8                    0.21    4.05    0.026
  19. LP (   1)Pt   1                / 84. RY*(   4)Cl   8                    0.05    4.21    0.013
  19. LP (   1)Pt   1                / 85. RY*(   1)Cl   9                    0.30    4.13    0.031
  19. LP (   1)Pt   1                / 88. RY*(   4)Cl   9                    0.08    4.32    0.016
  20. LP (   2)Pt   1                /104. BD*(   1) P   3 -Cl   6            1.89    0.21    0.018
  20. LP (   2)Pt   1                /105. BD*(   1) P   3 -Cl   8            1.89    0.21    0.018
  21. LP (   3)Pt   1                / 62. RY*(   2) P   3                    0.13    0.92    0.010
  21. LP (   3)Pt   1                /104. BD*(   1) P   3 -Cl   6            3.67    0.21    0.025
  21. LP (   3)Pt   1                /105. BD*(   1) P   3 -Cl   8            3.68    0.21    0.025
  22. LP (   4)Pt   1                / 61. RY*(   1) P   3                    0.19    1.13    0.014
  22. LP (   4)Pt   1                / 64. RY*(   4) P   3                    0.67   11.49    0.082
  22. LP (   4)Pt   1                / 74. RY*(   2)Cl   6                    0.08    1.18    0.009
  22. LP (   4)Pt   1                / 82. RY*(   2)Cl   8                    0.08    1.18    0.009
  22. LP (   4)Pt   1                / 85. RY*(   1)Cl   9                    0.19    4.16    0.026
  22. LP (   4)Pt   1                / 88. RY*(   4)Cl   9                    0.13    4.36    0.022
  22. LP (   4)Pt   1                /104. BD*(   1) P   3 -Cl   6            2.80    0.24    0.023
  22. LP (   4)Pt   1                /105. BD*(   1) P   3 -Cl   8            2.78    0.24    0.023
  22. LP (   4)Pt   1                /106. BD*(   1) P   3 -Cl   9            5.25    0.24    0.032
  23. LP (   5)Pt   1                / 61. RY*(   1) P   3                    3.23    1.12    0.058
  23. LP (   5)Pt   1                / 63. RY*(   3) P   3                    0.24    0.97    0.015
  23. LP (   5)Pt   1                / 64. RY*(   4) P   3                    6.17   11.48    0.257
  23. LP (   5)Pt   1                / 73. RY*(   1)Cl   6                    0.64    4.07    0.049
  23. LP (   5)Pt   1                / 81. RY*(   1)Cl   8                    0.64    4.07    0.049
  23. LP (   5)Pt   1                / 85. RY*(   1)Cl   9                    0.62    4.15    0.049
  23. LP (   5)Pt   1                /104. BD*(   1) P   3 -Cl   6            0.60    0.23    0.011
  23. LP (   5)Pt   1                /105. BD*(   1) P   3 -Cl   8            0.60    0.23    0.011
  23. LP (   5)Pt   1                /106. BD*(   1) P   3 -Cl   9            2.14    0.22    0.020
  24. LP*(   6)Pt   1                / 61. RY*(   1) P   3                    0.46    0.77    0.034
  24. LP*(   6)Pt   1                / 64. RY*(   4) P   3                   14.06   11.13    0.726
  24. LP*(   6)Pt   1                / 73. RY*(   1)Cl   6                    0.11    3.72    0.036
  24. LP*(   6)Pt   1                / 74. RY*(   2)Cl   6                    1.79    0.82    0.071
  24. LP*(   6)Pt   1                / 76. RY*(   4)Cl   6                    0.08    3.88    0.033
  24. LP*(   6)Pt   1                / 81. RY*(   1)Cl   8                    0.11    3.72    0.036
  24. LP*(   6)Pt   1                / 82. RY*(   2)Cl   8                    1.78    0.82    0.070
  24. LP*(   6)Pt   1                / 84. RY*(   4)Cl   8                    0.08    3.88    0.033
  24. LP*(   6)Pt   1                / 86. RY*(   2)Cl   9                    0.57    0.86    0.041
  24. LP*(   6)Pt   1                / 88. RY*(   4)Cl   9                    0.06    4.00    0.028
  25. LP*(   7)Pt   1                / 61. RY*(   1) P   3                    3.74    0.51    0.128
  25. LP*(   7)Pt   1                / 63. RY*(   3) P   3                    2.24    0.35    0.083
  25. LP*(   7)Pt   1                / 64. RY*(   4) P   3                    8.35   10.86    0.903
  25. LP*(   7)Pt   1                / 73. RY*(   1)Cl   6                    0.45    3.46    0.118
  25. LP*(   7)Pt   1                / 76. RY*(   4)Cl   6                    0.06    3.61    0.043
  25. LP*(   7)Pt   1                / 81. RY*(   1)Cl   8                    0.45    3.46    0.118
  25. LP*(   7)Pt   1                / 84. RY*(   4)Cl   8                    0.06    3.61    0.043
  25. LP*(   7)Pt   1                / 85. RY*(   1)Cl   9                    1.20    3.53    0.196
  26. LP*(   8)Pt   1                / 61. RY*(   1) P   3                    2.28    0.56    0.112
  26. LP*(   8)Pt   1                / 63. RY*(   3) P   3                    0.42    0.41    0.041
  26. LP*(   8)Pt   1                / 64. RY*(   4) P   3                    3.95   10.91    0.662
  26. LP*(   8)Pt   1                / 73. RY*(   1)Cl   6                    0.23    3.51    0.092
  26. LP*(   8)Pt   1                / 74. RY*(   2)Cl   6                    0.09    0.61    0.024
  26. LP*(   8)Pt   1                / 81. RY*(   1)Cl   8                    0.23    3.51    0.091
  26. LP*(   8)Pt   1                / 82. RY*(   2)Cl   8                    0.09    0.61    0.024
  26. LP*(   8)Pt   1                / 88. RY*(   4)Cl   9                    0.10    3.78    0.062

 from unit  1 to unit  4
  13. CR (   1)Pt   1                / 90. RY*(   2) C  10                    0.22    4.37    0.028
  13. CR (   1)Pt   1                / 96. RY*(   2) C  13                    0.23    4.38    0.028
  14. CR (   2)Pt   1                /109. BD*(   1) C  10 - C  13            0.07    2.60    0.012
  14. CR (   2)Pt   1                /110. BD*(   2) C  10 - C  13            3.14    2.14    0.079
  16. CR (   4)Pt   1                /107. BD*(   1) C  10 - H  11            0.16    2.63    0.018
  16. CR (   4)Pt   1                /108. BD*(   1) C  10 - H  12            0.16    2.63    0.018
  16. CR (   4)Pt   1                /111. BD*(   1) C  13 - H  14            0.16    2.63    0.018
  16. CR (   4)Pt   1                /112. BD*(   1) C  13 - H  15            0.16    2.63    0.018
  19. LP (   1)Pt   1                / 90. RY*(   2) C  10                    0.85    0.81    0.023
  19. LP (   1)Pt   1                / 91. RY*(   3) C  10                    0.27    0.69    0.012
  19. LP (   1)Pt   1                / 92. RY*(   4) C  10                    0.10    1.05    0.009
  19. LP (   1)Pt   1                / 96. RY*(   2) C  13                    0.85    0.81    0.023
  19. LP (   1)Pt   1                / 97. RY*(   3) C  13                    0.18    0.70    0.010
  19. LP (   1)Pt   1                / 98. RY*(   4) C  13                    0.11    1.04    0.010
  19. LP (   1)Pt   1                /107. BD*(   1) C  10 - H  11            0.09    0.78    0.008
  19. LP (   1)Pt   1                /108. BD*(   1) C  10 - H  12            0.09    0.78    0.008
  19. LP (   1)Pt   1                /111. BD*(   1) C  13 - H  14            0.08    0.78    0.007
  19. LP (   1)Pt   1                /112. BD*(   1) C  13 - H  15            0.08    0.78    0.007
  20. LP (   2)Pt   1                / 89. RY*(   1) C  10                    0.53    0.70    0.017
  20. LP (   2)Pt   1                / 95. RY*(   1) C  13                    0.46    0.70    0.016
  20. LP (   2)Pt   1                /107. BD*(   1) C  10 - H  11            0.55    0.79    0.019
  20. LP (   2)Pt   1                /108. BD*(   1) C  10 - H  12            0.55    0.79    0.019
  20. LP (   2)Pt   1                /111. BD*(   1) C  13 - H  14            0.51    0.79    0.018
  20. LP (   2)Pt   1                /112. BD*(   1) C  13 - H  15            0.51    0.79    0.018
  21. LP (   3)Pt   1                / 89. RY*(   1) C  10                    0.46    0.70    0.016
  21. LP (   3)Pt   1                / 95. RY*(   1) C  13                    0.54    0.69    0.018
  21. LP (   3)Pt   1                /107. BD*(   1) C  10 - H  11            0.05    0.78    0.006
  21. LP (   3)Pt   1                /108. BD*(   1) C  10 - H  12            0.05    0.78    0.006
  21. LP (   3)Pt   1                /111. BD*(   1) C  13 - H  14            0.08    0.78    0.007
  21. LP (   3)Pt   1                /112. BD*(   1) C  13 - H  15            0.08    0.78    0.007
  22. LP (   4)Pt   1                / 90. RY*(   2) C  10                    0.94    0.84    0.026
  22. LP (   4)Pt   1                / 96. RY*(   2) C  13                    0.88    0.85    0.025
  23. LP (   5)Pt   1                / 90. RY*(   2) C  10                    1.38    0.83    0.033
  23. LP (   5)Pt   1                / 91. RY*(   3) C  10                    1.49    0.71    0.031
  23. LP (   5)Pt   1                / 96. RY*(   2) C  13                    1.52    0.84    0.034
  23. LP (   5)Pt   1                / 97. RY*(   3) C  13                    1.44    0.72    0.031
  23. LP (   5)Pt   1                /107. BD*(   1) C  10 - H  11            0.21    0.80    0.012
  23. LP (   5)Pt   1                /108. BD*(   1) C  10 - H  12            0.21    0.80    0.012
  23. LP (   5)Pt   1                /110. BD*(   2) C  10 - C  13           46.57    0.29    0.105
  23. LP (   5)Pt   1                /111. BD*(   1) C  13 - H  14            0.21    0.80    0.013
  23. LP (   5)Pt   1                /112. BD*(   1) C  13 - H  15            0.21    0.80    0.013
  24. LP*(   6)Pt   1                / 90. RY*(   2) C  10                    0.21    0.48    0.018
  24. LP*(   6)Pt   1                / 91. RY*(   3) C  10                    0.19    0.36    0.015
  24. LP*(   6)Pt   1                / 93. RY*(   1) H  11                    0.41    0.87    0.035
  24. LP*(   6)Pt   1                / 94. RY*(   1) H  12                    0.41    0.87    0.035
  24. LP*(   6)Pt   1                / 96. RY*(   2) C  13                    0.13    0.49    0.014
  24. LP*(   6)Pt   1                / 97. RY*(   3) C  13                    0.11    0.37    0.012
  24. LP*(   6)Pt   1                / 99. RY*(   1) H  14                    0.44    0.87    0.036
  24. LP*(   6)Pt   1                /100. RY*(   1) H  15                    0.44    0.87    0.036
  24. LP*(   6)Pt   1                /107. BD*(   1) C  10 - H  11            0.14    0.45    0.014
  24. LP*(   6)Pt   1                /108. BD*(   1) C  10 - H  12            0.14    0.45    0.014
  24. LP*(   6)Pt   1                /111. BD*(   1) C  13 - H  14            0.15    0.45    0.015
  24. LP*(   6)Pt   1                /112. BD*(   1) C  13 - H  15            0.15    0.45    0.015
  25. LP*(   7)Pt   1                / 90. RY*(   2) C  10                    0.37    0.21    0.026
  25. LP*(   7)Pt   1                / 91. RY*(   3) C  10                    1.57    0.10    0.037
  25. LP*(   7)Pt   1                / 92. RY*(   4) C  10                    0.21    0.46    0.029
  25. LP*(   7)Pt   1                / 96. RY*(   2) C  13                    0.26    0.22    0.023
  25. LP*(   7)Pt   1                / 97. RY*(   3) C  13                    1.47    0.10    0.037
  25. LP*(   7)Pt   1                / 98. RY*(   4) C  13                    0.15    0.45    0.025
  25. LP*(   7)Pt   1                /109. BD*(   1) C  10 - C  13            1.22    0.14    0.039
  25. LP*(   7)Pt   1                /111. BD*(   1) C  13 - H  14            0.07    0.18    0.010
  25. LP*(   7)Pt   1                /112. BD*(   1) C  13 - H  15            0.07    0.18    0.010
  26. LP*(   8)Pt   1                / 90. RY*(   2) C  10                    0.70    0.27    0.043
  26. LP*(   8)Pt   1                / 91. RY*(   3) C  10                    1.43    0.15    0.047
  26. LP*(   8)Pt   1                / 96. RY*(   2) C  13                    0.66    0.27    0.043
  26. LP*(   8)Pt   1                / 97. RY*(   3) C  13                    2.09    0.16    0.058
  26. LP*(   8)Pt   1                /107. BD*(   1) C  10 - H  11            0.42    0.24    0.031
  26. LP*(   8)Pt   1                /108. BD*(   1) C  10 - H  12            0.42    0.24    0.031
  26. LP*(   8)Pt   1                /111. BD*(   1) C  13 - H  14            0.40    0.24    0.030
  26. LP*(   8)Pt   1                /112. BD*(   1) C  13 - H  15            0.40    0.24    0.030

 from unit  2 to unit  1
   1. BD (   1) P   2 -Cl   4        / 24. LP*(   6)Pt   1                    0.37    0.55    0.014
   1. BD (   1) P   2 -Cl   4        / 27. LP*(   9)Pt   1                    0.12    0.55    0.007
   1. BD (   1) P   2 -Cl   4        / 49. RY*(   2)Pt   1                    0.08    1.02    0.008
   1. BD (   1) P   2 -Cl   4        / 50. RY*(   3)Pt   1                    0.12    1.14    0.010
   1. BD (   1) P   2 -Cl   4        / 52. RY*(   5)Pt   1                    0.08    1.18    0.009
   1. BD (   1) P   2 -Cl   4        / 53. RY*(   6)Pt   1                    0.12    0.94    0.009
   1. BD (   1) P   2 -Cl   4        / 56. RY*(   9)Pt   1                    0.10    3.57    0.017
   2. BD (   1) P   2 -Cl   5        / 24. LP*(   6)Pt   1                    1.17    0.55    0.026
   2. BD (   1) P   2 -Cl   5        / 25. LP*(   7)Pt   1                    0.44    0.82    0.018
   2. BD (   1) P   2 -Cl   5        / 26. LP*(   8)Pt   1                    0.10    0.76    0.008
   2. BD (   1) P   2 -Cl   5        / 48. RY*(   1)Pt   1                    0.17    1.14    0.012
   2. BD (   1) P   2 -Cl   5        / 50. RY*(   3)Pt   1                    0.07    1.14    0.008
   2. BD (   1) P   2 -Cl   5        / 52. RY*(   5)Pt   1                    0.06    1.17    0.007
   2. BD (   1) P   2 -Cl   5        / 56. RY*(   9)Pt   1                    0.27    3.56    0.028
   3. BD (   1) P   2 -Cl   7        / 24. LP*(   6)Pt   1                    0.37    0.55    0.014
   3. BD (   1) P   2 -Cl   7        / 27. LP*(   9)Pt   1                    0.12    0.55    0.007
   3. BD (   1) P   2 -Cl   7        / 49. RY*(   2)Pt   1                    0.08    1.02    0.008
   3. BD (   1) P   2 -Cl   7        / 50. RY*(   3)Pt   1                    0.12    1.14    0.010
   3. BD (   1) P   2 -Cl   7        / 52. RY*(   5)Pt   1                    0.08    1.18    0.009
   3. BD (   1) P   2 -Cl   7        / 53. RY*(   6)Pt   1                    0.12    0.94    0.009
   3. BD (   1) P   2 -Cl   7        / 56. RY*(   9)Pt   1                    0.10    3.57    0.017
  28. LP (   1) P   2                / 24. LP*(   6)Pt   1                   76.54    0.54    0.192
  28. LP (   1) P   2                / 25. LP*(   7)Pt   1                   42.43    0.81    0.169
  28. LP (   1) P   2                / 26. LP*(   8)Pt   1                   17.02    0.75    0.104
  28. LP (   1) P   2                / 48. RY*(   1)Pt   1                    0.65    1.13    0.026
  28. LP (   1) P   2                / 49. RY*(   2)Pt   1                    0.16    1.01    0.012
  28. LP (   1) P   2                / 56. RY*(   9)Pt   1                    3.01    3.56    0.099
  30. LP (   1)Cl   4                / 24. LP*(   6)Pt   1                    0.81    0.74    0.025
  30. LP (   1)Cl   4                / 25. LP*(   7)Pt   1                    0.73    1.01    0.025
  30. LP (   1)Cl   4                / 26. LP*(   8)Pt   1                    0.31    0.96    0.016
  31. LP (   2)Cl   4                / 25. LP*(   7)Pt   1                    0.14    0.64    0.009
  31. LP (   2)Cl   4                / 26. LP*(   8)Pt   1                    0.05    0.58    0.005
  31. LP (   2)Cl   4                / 27. LP*(   9)Pt   1                    0.43    0.37    0.011
  31. LP (   2)Cl   4                / 48. RY*(   1)Pt   1                    0.06    0.96    0.007
  31. LP (   2)Cl   4                / 50. RY*(   3)Pt   1                    0.12    0.96    0.010
  33. LP (   1)Cl   5                / 24. LP*(   6)Pt   1                    0.79    0.74    0.025
  33. LP (   1)Cl   5                / 25. LP*(   7)Pt   1                    0.95    1.01    0.029
  33. LP (   1)Cl   5                / 26. LP*(   8)Pt   1                    0.13    0.96    0.010
  33. LP (   1)Cl   5                / 54. RY*(   7)Pt   1                    0.05    1.38    0.007
  33. LP (   1)Cl   5                / 56. RY*(   9)Pt   1                    0.06    3.76    0.014
  34. LP (   2)Cl   5                / 25. LP*(   7)Pt   1                    0.11    0.63    0.008
  34. LP (   2)Cl   5                / 48. RY*(   1)Pt   1                    0.07    0.96    0.008
  34. LP (   2)Cl   5                / 49. RY*(   2)Pt   1                    0.05    0.84    0.006
  34. LP (   2)Cl   5                / 50. RY*(   3)Pt   1                    0.18    0.96    0.012
  35. LP (   3)Cl   5                / 27. LP*(   9)Pt   1                    0.07    0.36    0.005
  39. LP (   1)Cl   7                / 24. LP*(   6)Pt   1                    0.81    0.74    0.025
  39. LP (   1)Cl   7                / 25. LP*(   7)Pt   1                    0.73    1.01    0.025
  39. LP (   1)Cl   7                / 26. LP*(   8)Pt   1                    0.31    0.96    0.016
  40. LP (   2)Cl   7                / 25. LP*(   7)Pt   1                    0.14    0.64    0.009
  40. LP (   2)Cl   7                / 26. LP*(   8)Pt   1                    0.05    0.58    0.005
  40. LP (   2)Cl   7                / 27. LP*(   9)Pt   1                    0.43    0.37    0.011
  40. LP (   2)Cl   7                / 48. RY*(   1)Pt   1                    0.06    0.96    0.007
  40. LP (   2)Cl   7                / 50. RY*(   3)Pt   1                    0.12    0.96    0.010
 101. BD*(   1) P   2 -Cl   4        / 24. LP*(   6)Pt   1                    3.89    0.12    0.034
 101. BD*(   1) P   2 -Cl   4        / 25. LP*(   7)Pt   1                    0.15    0.39    0.016
 101. BD*(   1) P   2 -Cl   4        / 26. LP*(   8)Pt   1                    0.11    0.33    0.013
 101. BD*(   1) P   2 -Cl   4        / 27. LP*(   9)Pt   1                    0.99    0.12    0.030
 101. BD*(   1) P   2 -Cl   4        / 49. RY*(   2)Pt   1                    0.07    0.59    0.018
 101. BD*(   1) P   2 -Cl   4        / 50. RY*(   3)Pt   1                    0.05    0.71    0.017
 101. BD*(   1) P   2 -Cl   4        / 52. RY*(   5)Pt   1                    0.28    0.75    0.041
 101. BD*(   1) P   2 -Cl   4        / 53. RY*(   6)Pt   1                    0.06    0.51    0.015
 102. BD*(   1) P   2 -Cl   5        / 24. LP*(   6)Pt   1                    8.06    0.13    0.049
 102. BD*(   1) P   2 -Cl   5        / 25. LP*(   7)Pt   1                    1.16    0.40    0.042
 102. BD*(   1) P   2 -Cl   5        / 26. LP*(   8)Pt   1                    0.54    0.34    0.028
 102. BD*(   1) P   2 -Cl   5        / 48. RY*(   1)Pt   1                    0.15    0.72    0.028
 102. BD*(   1) P   2 -Cl   5        / 52. RY*(   5)Pt   1                    0.16    0.75    0.029
 102. BD*(   1) P   2 -Cl   5        / 54. RY*(   7)Pt   1                    0.14    0.76    0.028
 102. BD*(   1) P   2 -Cl   5        / 56. RY*(   9)Pt   1                    0.11    3.14    0.048
 103. BD*(   1) P   2 -Cl   7        / 24. LP*(   6)Pt   1                    3.89    0.12    0.034
 103. BD*(   1) P   2 -Cl   7        / 25. LP*(   7)Pt   1                    0.15    0.39    0.016
 103. BD*(   1) P   2 -Cl   7        / 26. LP*(   8)Pt   1                    0.11    0.33    0.013
 103. BD*(   1) P   2 -Cl   7        / 27. LP*(   9)Pt   1                    0.98    0.12    0.030
 103. BD*(   1) P   2 -Cl   7        / 49. RY*(   2)Pt   1                    0.07    0.59    0.018
 103. BD*(   1) P   2 -Cl   7        / 50. RY*(   3)Pt   1                    0.05    0.71    0.017
 103. BD*(   1) P   2 -Cl   7        / 52. RY*(   5)Pt   1                    0.28    0.75    0.041
 103. BD*(   1) P   2 -Cl   7        / 53. RY*(   6)Pt   1                    0.06    0.51    0.015

 within unit  2
   1. BD (   1) P   2 -Cl   4        / 57. RY*(   1) P   2                    0.51    1.38    0.024
   1. BD (   1) P   2 -Cl   4        / 60. RY*(   4) P   2                    1.32   11.68    0.112
   1. BD (   1) P   2 -Cl   4        /102. BD*(   1) P   2 -Cl   5            0.68    0.43    0.016
   1. BD (   1) P   2 -Cl   4        /103. BD*(   1) P   2 -Cl   7            0.81    0.43    0.017
   2. BD (   1) P   2 -Cl   5        / 57. RY*(   1) P   2                    0.76    1.38    0.029
   2. BD (   1) P   2 -Cl   5        / 60. RY*(   4) P   2                    2.08   11.67    0.140
   2. BD (   1) P   2 -Cl   5        /101. BD*(   1) P   2 -Cl   4            0.90    0.43    0.018
   2. BD (   1) P   2 -Cl   5        /102. BD*(   1) P   2 -Cl   5            0.58    0.42    0.015
   2. BD (   1) P   2 -Cl   5        /103. BD*(   1) P   2 -Cl   7            0.90    0.43    0.018
   3. BD (   1) P   2 -Cl   7        / 57. RY*(   1) P   2                    0.51    1.38    0.024
   3. BD (   1) P   2 -Cl   7        / 60. RY*(   4) P   2                    1.32   11.68    0.112
   3. BD (   1) P   2 -Cl   7        /101. BD*(   1) P   2 -Cl   4            0.81    0.43    0.017
   3. BD (   1) P   2 -Cl   7        /102. BD*(   1) P   2 -Cl   5            0.68    0.43    0.016
  28. LP (   1) P   2                / 57. RY*(   1) P   2                    5.98    1.37    0.087
  28. LP (   1) P   2                / 60. RY*(   4) P   2                   27.43   11.67    0.541
  28. LP (   1) P   2                / 65. RY*(   1)Cl   4                    4.39    4.37    0.133
  28. LP (   1) P   2                / 69. RY*(   1)Cl   5                    2.55    4.14    0.098
  28. LP (   1) P   2                / 77. RY*(   1)Cl   7                    4.39    4.37    0.133
  28. LP (   1) P   2                /101. BD*(   1) P   2 -Cl   4            0.66    0.42    0.015
  28. LP (   1) P   2                /102. BD*(   1) P   2 -Cl   5            0.63    0.41    0.015
  28. LP (   1) P   2                /103. BD*(   1) P   2 -Cl   7            0.66    0.42    0.015
  30. LP (   1)Cl   4                / 58. RY*(   2) P   2                    1.42    1.32    0.039
  30. LP (   1)Cl   4                / 59. RY*(   3) P   2                    0.50    1.37    0.023
  30. LP (   1)Cl   4                / 60. RY*(   4) P   2                    1.04   11.87    0.099
  31. LP (   2)Cl   4                /102. BD*(   1) P   2 -Cl   5            5.49    0.24    0.034
  31. LP (   2)Cl   4                /103. BD*(   1) P   2 -Cl   7            1.49    0.25    0.018
  32. LP (   3)Cl   4                /102. BD*(   1) P   2 -Cl   5            2.27    0.23    0.021
  32. LP (   3)Cl   4                /103. BD*(   1) P   2 -Cl   7            7.02    0.24    0.038
  33. LP (   1)Cl   5                / 59. RY*(   3) P   2                    1.71    1.37    0.043
  33. LP (   1)Cl   5                / 60. RY*(   4) P   2                    0.97   11.87    0.096
  34. LP (   2)Cl   5                /101. BD*(   1) P   2 -Cl   4            3.50    0.25    0.027
  34. LP (   2)Cl   5                /103. BD*(   1) P   2 -Cl   7            3.51    0.25    0.027
  35. LP (   3)Cl   5                / 58. RY*(   2) P   2                    0.65    0.93    0.022
  35. LP (   3)Cl   5                /101. BD*(   1) P   2 -Cl   4            4.66    0.23    0.031
  35. LP (   3)Cl   5                /103. BD*(   1) P   2 -Cl   7            4.65    0.23    0.031
  39. LP (   1)Cl   7                / 58. RY*(   2) P   2                    1.42    1.32    0.039
  39. LP (   1)Cl   7                / 59. RY*(   3) P   2                    0.51    1.37    0.024
  39. LP (   1)Cl   7                / 60. RY*(   4) P   2                    1.04   11.87    0.099
  40. LP (   2)Cl   7                /101. BD*(   1) P   2 -Cl   4            1.49    0.25    0.018
  40. LP (   2)Cl   7                /102. BD*(   1) P   2 -Cl   5            5.49    0.24    0.034
  41. LP (   3)Cl   7                /101. BD*(   1) P   2 -Cl   4            7.01    0.24    0.038
  41. LP (   3)Cl   7                /102. BD*(   1) P   2 -Cl   5            2.27    0.23    0.021
 101. BD*(   1) P   2 -Cl   4        / 57. RY*(   1) P   2                    0.65    0.95    0.069
 101. BD*(   1) P   2 -Cl   4        / 60. RY*(   4) P   2                    1.01   11.25    0.301
 101. BD*(   1) P   2 -Cl   4        / 65. RY*(   1)Cl   4                    4.38    3.95    0.372
 101. BD*(   1) P   2 -Cl   4        / 68. RY*(   4)Cl   4                    2.59    4.08    0.291
 102. BD*(   1) P   2 -Cl   5        / 57. RY*(   1) P   2                    0.73    0.96    0.069
 102. BD*(   1) P   2 -Cl   5        / 60. RY*(   4) P   2                    0.62   11.25    0.219
 102. BD*(   1) P   2 -Cl   5        / 69. RY*(   1)Cl   5                    4.62    3.73    0.345
 102. BD*(   1) P   2 -Cl   5        / 70. RY*(   2)Cl   5                    0.51    1.04    0.061
 102. BD*(   1) P   2 -Cl   5        / 72. RY*(   4)Cl   5                    2.89    3.97    0.282
 103. BD*(   1) P   2 -Cl   7        / 57. RY*(   1) P   2                    0.65    0.95    0.069
 103. BD*(   1) P   2 -Cl   7        / 60. RY*(   4) P   2                    1.01   11.25    0.301
 103. BD*(   1) P   2 -Cl   7        / 77. RY*(   1)Cl   7                    4.39    3.95    0.372
 103. BD*(   1) P   2 -Cl   7        / 80. RY*(   4)Cl   7                    2.59    4.08    0.291

 from unit  2 to unit  3
   1. BD (   1) P   2 -Cl   4        / 63. RY*(   3) P   3                    0.08    1.17    0.008
   1. BD (   1) P   2 -Cl   4        /104. BD*(   1) P   3 -Cl   6            0.07    0.43    0.005
   1. BD (   1) P   2 -Cl   4        /106. BD*(   1) P   3 -Cl   9            0.08    0.43    0.006
   3. BD (   1) P   2 -Cl   7        / 63. RY*(   3) P   3                    0.08    1.17    0.008
   3. BD (   1) P   2 -Cl   7        /105. BD*(   1) P   3 -Cl   8            0.07    0.43    0.005
   3. BD (   1) P   2 -Cl   7        /106. BD*(   1) P   3 -Cl   9            0.08    0.43    0.006
  28. LP (   1) P   2                / 63. RY*(   3) P   3                    0.18    1.16    0.014
  28. LP (   1) P   2                / 64. RY*(   4) P   3                    0.07   11.67    0.028
  28. LP (   1) P   2                / 74. RY*(   2)Cl   6                    0.49    1.36    0.025
  28. LP (   1) P   2                / 82. RY*(   2)Cl   8                    0.49    1.36    0.025
  28. LP (   1) P   2                / 85. RY*(   1)Cl   9                    0.23    4.34    0.030
  28. LP (   1) P   2                /104. BD*(   1) P   3 -Cl   6            0.19    0.42    0.008
  28. LP (   1) P   2                /105. BD*(   1) P   3 -Cl   8            0.19    0.42    0.008
  28. LP (   1) P   2                /106. BD*(   1) P   3 -Cl   9            0.39    0.42    0.011
  34. LP (   2)Cl   5                / 63. RY*(   3) P   3                    0.07    0.99    0.007

 from unit  2 to unit  4
   1. BD (   1) P   2 -Cl   4        / 97. RY*(   3) C  13                    0.05    0.92    0.006
   2. BD (   1) P   2 -Cl   5        / 97. RY*(   3) C  13                    0.22    0.92    0.013
   2. BD (   1) P   2 -Cl   5        /110. BD*(   2) C  10 - C  13            0.16    0.49    0.009
   3. BD (   1) P   2 -Cl   7        / 97. RY*(   3) C  13                    0.05    0.92    0.006
  28. LP (   1) P   2                / 90. RY*(   2) C  10                    0.27    1.02    0.016
  28. LP (   1) P   2                / 92. RY*(   4) C  10                    0.26    1.27    0.018
  28. LP (   1) P   2                / 97. RY*(   3) C  13                    0.27    0.91    0.015
  28. LP (   1) P   2                / 99. RY*(   1) H  14                    0.08    1.42    0.010
  28. LP (   1) P   2                /100. RY*(   1) H  15                    0.08    1.42    0.010
  28. LP (   1) P   2                /107. BD*(   1) C  10 - H  11            0.06    0.99    0.008
  28. LP (   1) P   2                /108. BD*(   1) C  10 - H  12            0.06    0.99    0.008
  28. LP (   1) P   2                /110. BD*(   2) C  10 - C  13            0.98    0.49    0.020
  28. LP (   1) P   2                /111. BD*(   1) C  13 - H  14            0.06    0.99    0.007
  28. LP (   1) P   2                /112. BD*(   1) C  13 - H  15            0.05    0.99    0.007
 101. BD*(   1) P   2 -Cl   4        /110. BD*(   2) C  10 - C  13            0.22    0.07    0.007
 102. BD*(   1) P   2 -Cl   5        /110. BD*(   2) C  10 - C  13            0.94    0.07    0.014
 103. BD*(   1) P   2 -Cl   7        /110. BD*(   2) C  10 - C  13            0.21    0.07    0.007

 from unit  3 to unit  1
   4. BD (   1) P   3 -Cl   6        / 24. LP*(   6)Pt   1                    0.60    0.55    0.019
   4. BD (   1) P   3 -Cl   6        / 25. LP*(   7)Pt   1                    0.21    0.82    0.012
   4. BD (   1) P   3 -Cl   6        / 27. LP*(   9)Pt   1                    0.08    0.55    0.006
   4. BD (   1) P   3 -Cl   6        / 48. RY*(   1)Pt   1                    0.11    1.15    0.010
   4. BD (   1) P   3 -Cl   6        / 49. RY*(   2)Pt   1                    0.06    1.02    0.007
   4. BD (   1) P   3 -Cl   6        / 51. RY*(   4)Pt   1                    0.14    0.89    0.010
   4. BD (   1) P   3 -Cl   6        / 52. RY*(   5)Pt   1                    0.21    1.18    0.014
   4. BD (   1) P   3 -Cl   6        / 56. RY*(   9)Pt   1                    0.16    3.57    0.021
   5. BD (   1) P   3 -Cl   8        / 24. LP*(   6)Pt   1                    0.60    0.55    0.019
   5. BD (   1) P   3 -Cl   8        / 25. LP*(   7)Pt   1                    0.21    0.82    0.012
   5. BD (   1) P   3 -Cl   8        / 27. LP*(   9)Pt   1                    0.08    0.55    0.006
   5. BD (   1) P   3 -Cl   8        / 48. RY*(   1)Pt   1                    0.11    1.15    0.010
   5. BD (   1) P   3 -Cl   8        / 49. RY*(   2)Pt   1                    0.06    1.02    0.007
   5. BD (   1) P   3 -Cl   8        / 51. RY*(   4)Pt   1                    0.13    0.89    0.010
   5. BD (   1) P   3 -Cl   8        / 52. RY*(   5)Pt   1                    0.21    1.18    0.014
   5. BD (   1) P   3 -Cl   8        / 56. RY*(   9)Pt   1                    0.16    3.57    0.021
   6. BD (   1) P   3 -Cl   9        / 24. LP*(   6)Pt   1                    0.48    0.55    0.017
   6. BD (   1) P   3 -Cl   9        / 49. RY*(   2)Pt   1                    0.10    1.02    0.009
   6. BD (   1) P   3 -Cl   9        / 52. RY*(   5)Pt   1                    0.16    1.18    0.012
   6. BD (   1) P   3 -Cl   9        / 56. RY*(   9)Pt   1                    0.08    3.57    0.015
  29. LP (   1) P   3                / 24. LP*(   6)Pt   1                   78.27    0.54    0.194
  29. LP (   1) P   3                / 25. LP*(   7)Pt   1                   41.61    0.81    0.168
  29. LP (   1) P   3                / 26. LP*(   8)Pt   1                   17.97    0.75    0.107
  29. LP (   1) P   3                / 48. RY*(   1)Pt   1                    0.72    1.13    0.027
  29. LP (   1) P   3                / 50. RY*(   3)Pt   1                    0.31    1.13    0.018
  29. LP (   1) P   3                / 54. RY*(   7)Pt   1                    0.13    1.18    0.012
  29. LP (   1) P   3                / 56. RY*(   9)Pt   1                    3.04    3.56    0.100
  36. LP (   1)Cl   6                / 24. LP*(   6)Pt   1                    0.78    0.74    0.024
  36. LP (   1)Cl   6                / 25. LP*(   7)Pt   1                    0.81    1.01    0.027
  36. LP (   1)Cl   6                / 26. LP*(   8)Pt   1                    0.27    0.96    0.015
  37. LP (   2)Cl   6                / 26. LP*(   8)Pt   1                    0.09    0.58    0.007
  37. LP (   2)Cl   6                / 27. LP*(   9)Pt   1                    0.23    0.37    0.008
  37. LP (   2)Cl   6                / 48. RY*(   1)Pt   1                    0.13    0.96    0.010
  37. LP (   2)Cl   6                / 49. RY*(   2)Pt   1                    0.13    0.84    0.010
  37. LP (   2)Cl   6                / 50. RY*(   3)Pt   1                    0.05    0.96    0.006
  42. LP (   1)Cl   8                / 24. LP*(   6)Pt   1                    0.78    0.74    0.024
  42. LP (   1)Cl   8                / 25. LP*(   7)Pt   1                    0.80    1.01    0.027
  42. LP (   1)Cl   8                / 26. LP*(   8)Pt   1                    0.27    0.96    0.015
  43. LP (   2)Cl   8                / 26. LP*(   8)Pt   1                    0.09    0.58    0.007
  43. LP (   2)Cl   8                / 27. LP*(   9)Pt   1                    0.23    0.37    0.008
  43. LP (   2)Cl   8                / 48. RY*(   1)Pt   1                    0.13    0.96    0.010
  43. LP (   2)Cl   8                / 49. RY*(   2)Pt   1                    0.13    0.84    0.010
  43. LP (   2)Cl   8                / 50. RY*(   3)Pt   1                    0.05    0.96    0.006
  45. LP (   1)Cl   9                / 24. LP*(   6)Pt   1                    0.82    0.75    0.025
  45. LP (   1)Cl   9                / 25. LP*(   7)Pt   1                    0.61    1.01    0.023
  45. LP (   1)Cl   9                / 26. LP*(   8)Pt   1                    0.37    0.96    0.018
  46. LP (   2)Cl   9                / 25. LP*(   7)Pt   1                    0.18    0.64    0.010
  46. LP (   2)Cl   9                / 26. LP*(   8)Pt   1                    0.22    0.58    0.010
  46. LP (   2)Cl   9                / 48. RY*(   1)Pt   1                    0.09    0.96    0.009
  46. LP (   2)Cl   9                / 49. RY*(   2)Pt   1                    0.05    0.84    0.006
  46. LP (   2)Cl   9                / 50. RY*(   3)Pt   1                    0.08    0.96    0.008
  47. LP (   3)Cl   9                / 55. RY*(   8)Pt   1                    0.07    0.67    0.006
 104. BD*(   1) P   3 -Cl   6        / 24. LP*(   6)Pt   1                    4.79    0.12    0.037
 104. BD*(   1) P   3 -Cl   6        / 25. LP*(   7)Pt   1                    0.20    0.39    0.018
 104. BD*(   1) P   3 -Cl   6        / 26. LP*(   8)Pt   1                    0.17    0.34    0.016
 104. BD*(   1) P   3 -Cl   6        / 27. LP*(   9)Pt   1                    1.12    0.12    0.031
 104. BD*(   1) P   3 -Cl   6        / 48. RY*(   1)Pt   1                    0.17    0.71    0.031
 104. BD*(   1) P   3 -Cl   6        / 51. RY*(   4)Pt   1                    0.10    0.46    0.019
 104. BD*(   1) P   3 -Cl   6        / 52. RY*(   5)Pt   1                    0.11    0.75    0.025
 104. BD*(   1) P   3 -Cl   6        / 56. RY*(   9)Pt   1                    0.07    3.14    0.040
 105. BD*(   1) P   3 -Cl   8        / 24. LP*(   6)Pt   1                    4.79    0.12    0.037
 105. BD*(   1) P   3 -Cl   8        / 25. LP*(   7)Pt   1                    0.20    0.39    0.018
 105. BD*(   1) P   3 -Cl   8        / 26. LP*(   8)Pt   1                    0.16    0.34    0.016
 105. BD*(   1) P   3 -Cl   8        / 27. LP*(   9)Pt   1                    1.12    0.12    0.031
 105. BD*(   1) P   3 -Cl   8        / 48. RY*(   1)Pt   1                    0.17    0.71    0.031
 105. BD*(   1) P   3 -Cl   8        / 51. RY*(   4)Pt   1                    0.09    0.46    0.018
 105. BD*(   1) P   3 -Cl   8        / 52. RY*(   5)Pt   1                    0.11    0.75    0.025
 105. BD*(   1) P   3 -Cl   8        / 56. RY*(   9)Pt   1                    0.07    3.14    0.040
 106. BD*(   1) P   3 -Cl   9        / 24. LP*(   6)Pt   1                    6.33    0.13    0.043
 106. BD*(   1) P   3 -Cl   9        / 25. LP*(   7)Pt   1                    0.48    0.39    0.028
 106. BD*(   1) P   3 -Cl   9        / 26. LP*(   8)Pt   1                    0.52    0.34    0.028
 106. BD*(   1) P   3 -Cl   9        / 49. RY*(   2)Pt   1                    0.12    0.59    0.023
 106. BD*(   1) P   3 -Cl   9        / 52. RY*(   5)Pt   1                    0.15    0.75    0.029
 106. BD*(   1) P   3 -Cl   9        / 54. RY*(   7)Pt   1                    0.14    0.76    0.028
 106. BD*(   1) P   3 -Cl   9        / 56. RY*(   9)Pt   1                    0.06    3.14    0.038

 from unit  3 to unit  2
   6. BD (   1) P   3 -Cl   9        / 59. RY*(   3) P   2                    0.10    1.18    0.010
   6. BD (   1) P   3 -Cl   9        /101. BD*(   1) P   2 -Cl   4            0.08    0.43    0.005
   6. BD (   1) P   3 -Cl   9        /102. BD*(   1) P   2 -Cl   5            0.10    0.42    0.006
   6. BD (   1) P   3 -Cl   9        /103. BD*(   1) P   2 -Cl   7            0.08    0.43    0.005
  29. LP (   1) P   3                / 59. RY*(   3) P   2                    0.17    1.17    0.014
  29. LP (   1) P   3                / 60. RY*(   4) P   2                    0.06   11.66    0.026
  29. LP (   1) P   3                / 65. RY*(   1)Cl   4                    0.06    4.37    0.015
  29. LP (   1) P   3                / 66. RY*(   2)Cl   4                    0.06    1.35    0.008
  29. LP (   1) P   3                / 70. RY*(   2)Cl   5                    0.17    1.45    0.015
  29. LP (   1) P   3                / 77. RY*(   1)Cl   7                    0.06    4.37    0.015
  29. LP (   1) P   3                / 78. RY*(   2)Cl   7                    0.06    1.35    0.008
  29. LP (   1) P   3                /101. BD*(   1) P   2 -Cl   4            0.27    0.42    0.010
  29. LP (   1) P   3                /102. BD*(   1) P   2 -Cl   5            0.29    0.41    0.010
  29. LP (   1) P   3                /103. BD*(   1) P   2 -Cl   7            0.28    0.42    0.010
  37. LP (   2)Cl   6                / 60. RY*(   4) P   2                    0.08   11.49    0.028
  43. LP (   2)Cl   8                / 60. RY*(   4) P   2                    0.08   11.49    0.028

 within unit  3
   4. BD (   1) P   3 -Cl   6        / 61. RY*(   1) P   3                    0.59    1.33    0.025
   4. BD (   1) P   3 -Cl   6        / 64. RY*(   4) P   3                    1.71   11.68    0.127
   4. BD (   1) P   3 -Cl   6        /104. BD*(   1) P   3 -Cl   6            0.50    0.43    0.014
   4. BD (   1) P   3 -Cl   6        /105. BD*(   1) P   3 -Cl   8            0.82    0.43    0.018
   4. BD (   1) P   3 -Cl   6        /106. BD*(   1) P   3 -Cl   9            0.85    0.43    0.018
   5. BD (   1) P   3 -Cl   8        / 61. RY*(   1) P   3                    0.59    1.33    0.025
   5. BD (   1) P   3 -Cl   8        / 64. RY*(   4) P   3                    1.71   11.68    0.127
   5. BD (   1) P   3 -Cl   8        /104. BD*(   1) P   3 -Cl   6            0.82    0.43    0.018
   5. BD (   1) P   3 -Cl   8        /105. BD*(   1) P   3 -Cl   8            0.50    0.43    0.014
   5. BD (   1) P   3 -Cl   8        /106. BD*(   1) P   3 -Cl   9            0.85    0.43    0.018
   6. BD (   1) P   3 -Cl   9        / 64. RY*(   4) P   3                    1.32   11.68    0.112
   6. BD (   1) P   3 -Cl   9        /104. BD*(   1) P   3 -Cl   6            0.82    0.43    0.018
   6. BD (   1) P   3 -Cl   9        /105. BD*(   1) P   3 -Cl   8            0.82    0.43    0.018
   6. BD (   1) P   3 -Cl   9        /106. BD*(   1) P   3 -Cl   9            0.52    0.43    0.014
  29. LP (   1) P   3                / 61. RY*(   1) P   3                    4.99    1.31    0.077
  29. LP (   1) P   3                / 64. RY*(   4) P   3                   27.62   11.67    0.544
  29. LP (   1) P   3                / 73. RY*(   1)Cl   6                    3.76    4.27    0.121
  29. LP (   1) P   3                / 81. RY*(   1)Cl   8                    3.76    4.27    0.121
  29. LP (   1) P   3                / 85. RY*(   1)Cl   9                    4.13    4.34    0.128
  29. LP (   1) P   3                /104. BD*(   1) P   3 -Cl   6            0.67    0.42    0.015
  29. LP (   1) P   3                /105. BD*(   1) P   3 -Cl   8            0.67    0.42    0.015
  29. LP (   1) P   3                /106. BD*(   1) P   3 -Cl   9            0.60    0.42    0.014
  36. LP (   1)Cl   6                / 62. RY*(   2) P   3                    1.46    1.33    0.039
  36. LP (   1)Cl   6                / 64. RY*(   4) P   3                    1.04   11.87    0.099
  37. LP (   2)Cl   6                /105. BD*(   1) P   3 -Cl   8            2.80    0.25    0.024
  37. LP (   2)Cl   6                /106. BD*(   1) P   3 -Cl   9            4.37    0.25    0.030
  38. LP (   3)Cl   6                /105. BD*(   1) P   3 -Cl   8            5.74    0.24    0.034
  38. LP (   3)Cl   6                /106. BD*(   1) P   3 -Cl   9            3.84    0.23    0.028
  42. LP (   1)Cl   8                / 62. RY*(   2) P   3                    1.47    1.33    0.039
  42. LP (   1)Cl   8                / 64. RY*(   4) P   3                    1.04   11.87    0.099
  43. LP (   2)Cl   8                /104. BD*(   1) P   3 -Cl   6            2.80    0.25    0.024
  43. LP (   2)Cl   8                /106. BD*(   1) P   3 -Cl   9            4.37    0.25    0.030
  44. LP (   3)Cl   8                /104. BD*(   1) P   3 -Cl   6            5.74    0.24    0.034
  44. LP (   3)Cl   8                /106. BD*(   1) P   3 -Cl   9            3.85    0.23    0.028
  45. LP (   1)Cl   9                / 63. RY*(   3) P   3                    1.91    1.36    0.046
  45. LP (   1)Cl   9                / 64. RY*(   4) P   3                    1.03   11.87    0.099
  46. LP (   2)Cl   9                /104. BD*(   1) P   3 -Cl   6            3.25    0.25    0.026
  46. LP (   2)Cl   9                /105. BD*(   1) P   3 -Cl   8            3.25    0.25    0.026
  47. LP (   3)Cl   9                / 62. RY*(   2) P   3                    0.63    0.95    0.022
  47. LP (   3)Cl   9                /104. BD*(   1) P   3 -Cl   6            4.52    0.24    0.030
  47. LP (   3)Cl   9                /105. BD*(   1) P   3 -Cl   8            4.52    0.24    0.030
 104. BD*(   1) P   3 -Cl   6        / 61. RY*(   1) P   3                    0.66    0.90    0.066
 104. BD*(   1) P   3 -Cl   6        / 64. RY*(   4) P   3                    0.84   11.25    0.270
 104. BD*(   1) P   3 -Cl   6        / 73. RY*(   1)Cl   6                    4.38    3.85    0.361
 104. BD*(   1) P   3 -Cl   6        / 76. RY*(   4)Cl   6                    2.66    4.00    0.288
 105. BD*(   1) P   3 -Cl   8        / 61. RY*(   1) P   3                    0.66    0.90    0.066
 105. BD*(   1) P   3 -Cl   8        / 64. RY*(   4) P   3                    0.84   11.25    0.270
 105. BD*(   1) P   3 -Cl   8        / 81. RY*(   1)Cl   8                    4.38    3.85    0.361
 105. BD*(   1) P   3 -Cl   8        / 84. RY*(   4)Cl   8                    2.66    4.00    0.288
 106. BD*(   1) P   3 -Cl   9        / 61. RY*(   1) P   3                    0.54    0.90    0.059
 106. BD*(   1) P   3 -Cl   9        / 64. RY*(   4) P   3                    1.03   11.25    0.292
 106. BD*(   1) P   3 -Cl   9        / 85. RY*(   1)Cl   9                    4.73    3.93    0.370
 106. BD*(   1) P   3 -Cl   9        / 88. RY*(   4)Cl   9                    2.83    4.12    0.294

 from unit  3 to unit  4
   4. BD (   1) P   3 -Cl   6        / 91. RY*(   3) C  10                    0.11    0.92    0.009
   4. BD (   1) P   3 -Cl   6        /110. BD*(   2) C  10 - C  13            0.11    0.50    0.007
   5. BD (   1) P   3 -Cl   8        / 91. RY*(   3) C  10                    0.11    0.92    0.009
   5. BD (   1) P   3 -Cl   8        /110. BD*(   2) C  10 - C  13            0.11    0.50    0.007
   6. BD (   1) P   3 -Cl   9        / 90. RY*(   2) C  10                    0.07    1.03    0.008
  29. LP (   1) P   3                / 91. RY*(   3) C  10                    0.10    0.90    0.009
  29. LP (   1) P   3                / 93. RY*(   1) H  11                    0.07    1.41    0.009
  29. LP (   1) P   3                / 94. RY*(   1) H  12                    0.07    1.41    0.009
  29. LP (   1) P   3                / 96. RY*(   2) C  13                    0.26    1.03    0.016
  29. LP (   1) P   3                / 97. RY*(   3) C  13                    0.10    0.91    0.009
  29. LP (   1) P   3                / 98. RY*(   4) C  13                    0.19    1.26    0.015
  29. LP (   1) P   3                /110. BD*(   2) C  10 - C  13            1.00    0.49    0.020
  29. LP (   1) P   3                /111. BD*(   1) C  13 - H  14            0.07    0.99    0.008
  29. LP (   1) P   3                /112. BD*(   1) C  13 - H  15            0.07    0.99    0.008
  46. LP (   2)Cl   9                / 91. RY*(   3) C  10                    0.09    0.73    0.007
  46. LP (   2)Cl   9                /109. BD*(   1) C  10 - C  13            0.13    0.78    0.009
 104. BD*(   1) P   3 -Cl   6        /110. BD*(   2) C  10 - C  13            0.58    0.07    0.011
 105. BD*(   1) P   3 -Cl   8        /110. BD*(   2) C  10 - C  13            0.58    0.07    0.011
 106. BD*(   1) P   3 -Cl   9        /110. BD*(   2) C  10 - C  13            0.22    0.07    0.007

 from unit  4 to unit  1
   7. BD (   1) C  10 - H  11        / 24. LP*(   6)Pt   1                    2.52    0.58    0.039
   7. BD (   1) C  10 - H  11        / 25. LP*(   7)Pt   1                    0.43    0.84    0.018
   7. BD (   1) C  10 - H  11        / 26. LP*(   8)Pt   1                    4.94    0.79    0.058
   7. BD (   1) C  10 - H  11        / 27. LP*(   9)Pt   1                    0.15    0.58    0.008
   7. BD (   1) C  10 - H  11        / 50. RY*(   3)Pt   1                    0.05    1.17    0.007
   7. BD (   1) C  10 - H  11        / 55. RY*(   8)Pt   1                    0.05    0.89    0.006
   8. BD (   1) C  10 - H  12        / 24. LP*(   6)Pt   1                    2.52    0.58    0.039
   8. BD (   1) C  10 - H  12        / 25. LP*(   7)Pt   1                    0.43    0.84    0.018
   8. BD (   1) C  10 - H  12        / 26. LP*(   8)Pt   1                    4.94    0.79    0.058
   8. BD (   1) C  10 - H  12        / 27. LP*(   9)Pt   1                    0.15    0.58    0.008
   8. BD (   1) C  10 - H  12        / 50. RY*(   3)Pt   1                    0.05    1.17    0.007
   8. BD (   1) C  10 - H  12        / 55. RY*(   8)Pt   1                    0.05    0.89    0.006
   9. BD (   1) C  10 - C  13        / 24. LP*(   6)Pt   1                    4.13    0.74    0.056
   9. BD (   1) C  10 - C  13        / 26. LP*(   8)Pt   1                    7.85    0.95    0.080
   9. BD (   1) C  10 - C  13        / 54. RY*(   7)Pt   1                    0.15    1.38    0.013
  10. BD (   2) C  10 - C  13        / 24. LP*(   6)Pt   1                   69.13    0.39    0.153
  10. BD (   2) C  10 - C  13        / 26. LP*(   8)Pt   1                   31.25    0.60    0.127
  10. BD (   2) C  10 - C  13        / 48. RY*(   1)Pt   1                    1.95    0.98    0.042
  10. BD (   2) C  10 - C  13        / 56. RY*(   9)Pt   1                    4.02    3.40    0.113
  11. BD (   1) C  13 - H  14        / 24. LP*(   6)Pt   1                    2.50    0.58    0.039
  11. BD (   1) C  13 - H  14        / 25. LP*(   7)Pt   1                    0.54    0.84    0.020
  11. BD (   1) C  13 - H  14        / 26. LP*(   8)Pt   1                    4.78    0.79    0.057
  11. BD (   1) C  13 - H  14        / 27. LP*(   9)Pt   1                    0.14    0.58    0.008
  11. BD (   1) C  13 - H  14        / 49. RY*(   2)Pt   1                    0.05    1.05    0.007
  12. BD (   1) C  13 - H  15        / 24. LP*(   6)Pt   1                    2.50    0.58    0.039
  12. BD (   1) C  13 - H  15        / 25. LP*(   7)Pt   1                    0.54    0.84    0.020
  12. BD (   1) C  13 - H  15        / 26. LP*(   8)Pt   1                    4.78    0.79    0.057
  12. BD (   1) C  13 - H  15        / 27. LP*(   9)Pt   1                    0.15    0.58    0.008
  12. BD (   1) C  13 - H  15        / 49. RY*(   2)Pt   1                    0.05    1.05    0.007
  12. BD (   1) C  13 - H  15        / 51. RY*(   4)Pt   1                    0.05    0.92    0.006
  17. CR (   1) C  10                / 24. LP*(   6)Pt   1                    1.20   10.14    0.113
  17. CR (   1) C  10                / 25. LP*(   7)Pt   1                    0.35   10.41    0.056
  17. CR (   1) C  10                / 26. LP*(   8)Pt   1                    5.04   10.35    0.212
  17. CR (   1) C  10                / 56. RY*(   9)Pt   1                    0.09   13.16    0.030
  18. CR (   1) C  13                / 24. LP*(   6)Pt   1                    1.21   10.14    0.113
  18. CR (   1) C  13                / 25. LP*(   7)Pt   1                    0.43   10.41    0.062
  18. CR (   1) C  13                / 26. LP*(   8)Pt   1                    4.89   10.35    0.209
  18. CR (   1) C  13                / 56. RY*(   9)Pt   1                    0.09   13.16    0.031
 110. BD*(   2) C  10 - C  13        / 25. LP*(   7)Pt   1                    5.24    0.32    0.075

 from unit  4 to unit  2
   7. BD (   1) C  10 - H  11        / 57. RY*(   1) P   2                    0.05    1.41    0.008
   7. BD (   1) C  10 - H  11        / 60. RY*(   4) P   2                    0.08   11.70    0.028
   7. BD (   1) C  10 - H  11        /103. BD*(   1) P   2 -Cl   7            0.07    0.46    0.005
   8. BD (   1) C  10 - H  12        / 57. RY*(   1) P   2                    0.05    1.41    0.008
   8. BD (   1) C  10 - H  12        / 60. RY*(   4) P   2                    0.08   11.70    0.028
   8. BD (   1) C  10 - H  12        /101. BD*(   1) P   2 -Cl   4            0.07    0.46    0.005
   9. BD (   1) C  10 - C  13        / 59. RY*(   3) P   2                    0.18    1.37    0.014
   9. BD (   1) C  10 - C  13        /102. BD*(   1) P   2 -Cl   5            0.07    0.61    0.006
  10. BD (   2) C  10 - C  13        / 66. RY*(   2)Cl   4                    0.10    1.19    0.010
  10. BD (   2) C  10 - C  13        / 78. RY*(   2)Cl   7                    0.10    1.19    0.010
  10. BD (   2) C  10 - C  13        /102. BD*(   1) P   2 -Cl   5            2.78    0.26    0.024

 from unit  4 to unit  3
   7. BD (   1) C  10 - H  11        /104. BD*(   1) P   3 -Cl   6            0.06    0.45    0.005
   8. BD (   1) C  10 - H  12        /105. BD*(   1) P   3 -Cl   8            0.06    0.45    0.005
   9. BD (   1) C  10 - C  13        / 63. RY*(   3) P   3                    0.14    1.36    0.012
  10. BD (   2) C  10 - C  13        / 74. RY*(   2)Cl   6                    0.05    1.21    0.008
  10. BD (   2) C  10 - C  13        / 82. RY*(   2)Cl   8                    0.05    1.21    0.008
  10. BD (   2) C  10 - C  13        / 86. RY*(   2)Cl   9                    0.06    1.25    0.009
  10. BD (   2) C  10 - C  13        /104. BD*(   1) P   3 -Cl   6            1.09    0.26    0.016
  10. BD (   2) C  10 - C  13        /105. BD*(   1) P   3 -Cl   8            1.09    0.26    0.015
  11. BD (   1) C  13 - H  14        / 61. RY*(   1) P   3                    0.05    1.35    0.008
  11. BD (   1) C  13 - H  14        / 64. RY*(   4) P   3                    0.10   11.70    0.030
  11. BD (   1) C  13 - H  14        /104. BD*(   1) P   3 -Cl   6            0.05    0.45    0.005
  12. BD (   1) C  13 - H  15        / 61. RY*(   1) P   3                    0.05    1.35    0.008
  12. BD (   1) C  13 - H  15        / 64. RY*(   4) P   3                    0.10   11.70    0.030
  12. BD (   1) C  13 - H  15        /105. BD*(   1) P   3 -Cl   8            0.05    0.45    0.005

 within unit  4
   7. BD (   1) C  10 - H  11        / 95. RY*(   1) C  13                    0.87    0.94    0.026
   7. BD (   1) C  10 - H  11        /111. BD*(   1) C  13 - H  14            3.70    1.03    0.055
   7. BD (   1) C  10 - H  11        /112. BD*(   1) C  13 - H  15            0.61    1.03    0.022
   8. BD (   1) C  10 - H  12        / 95. RY*(   1) C  13                    0.87    0.94    0.026
   8. BD (   1) C  10 - H  12        /111. BD*(   1) C  13 - H  14            0.61    1.03    0.022
   8. BD (   1) C  10 - H  12        /112. BD*(   1) C  13 - H  15            3.70    1.03    0.055
  11. BD (   1) C  13 - H  14        / 89. RY*(   1) C  10                    0.88    0.94    0.026
  11. BD (   1) C  13 - H  14        /107. BD*(   1) C  10 - H  11            3.70    1.03    0.055
  11. BD (   1) C  13 - H  14        /108. BD*(   1) C  10 - H  12            0.61    1.03    0.022
  12. BD (   1) C  13 - H  15        / 89. RY*(   1) C  10                    0.88    0.94    0.026
  12. BD (   1) C  13 - H  15        /107. BD*(   1) C  10 - H  11            0.61    1.03    0.022
  12. BD (   1) C  13 - H  15        /108. BD*(   1) C  10 - H  12            3.70    1.03    0.055
  17. CR (   1) C  10                / 93. RY*(   1) H  11                    0.72   11.01    0.079
  17. CR (   1) C  10                / 94. RY*(   1) H  12                    0.72   11.01    0.079
  17. CR (   1) C  10                / 97. RY*(   3) C  13                    0.95   10.51    0.089
  18. CR (   1) C  13                / 91. RY*(   3) C  10                    0.94   10.50    0.089
  18. CR (   1) C  13                / 99. RY*(   1) H  14                    0.72   11.01    0.080
  18. CR (   1) C  13                /100. RY*(   1) H  15                    0.72   11.01    0.080
 110. BD*(   2) C  10 - C  13        / 90. RY*(   2) C  10                    1.31    0.53    0.060
 110. BD*(   2) C  10 - C  13        / 96. RY*(   2) C  13                    1.28    0.54    0.060
 110. BD*(   2) C  10 - C  13        /107. BD*(   1) C  10 - H  11            0.67    0.51    0.041
 110. BD*(   2) C  10 - C  13        /108. BD*(   1) C  10 - H  12            0.67    0.51    0.041
 110. BD*(   2) C  10 - C  13        /109. BD*(   1) C  10 - C  13            1.61    0.46    0.062
 110. BD*(   2) C  10 - C  13        /111. BD*(   1) C  13 - H  14            0.66    0.51    0.041
 110. BD*(   2) C  10 - C  13        /112. BD*(   1) C  13 - H  15            0.66    0.51    0.041

 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (Pt)
    13. CR (   1)Pt   1                  1.99454    -3.88098  24(g),102(r),105(r),104(r)
                                                    106(r),103(r),101(r),57(r)
                                                    61(r),96(r),90(r)
    14. CR (   2)Pt   1                  1.99303    -2.18190  110(r),102(r),104(r),105(r)
                                                    101(r),103(r),61(r),106(r)
                                                    57(r),109(r),64(r),60(r)
                                                    59(r)
    15. CR (   3)Pt   1                  1.99601    -2.18063  106(r),103(r),101(r),102(r)
                                                    105(r),104(r),57(r),63(r)
                                                    61(r),60(r),59(r),64(r)
    16. CR (   4)Pt   1                  1.99692    -2.16822  27(g),105(r),104(r),101(r)
                                                    103(r),107(r),108(r),111(r)
                                                    112(r),58(r),62(r)
    19. LP (   1)Pt   1                  1.99222    -0.31742  57(r),61(r),60(r),64(r)
                                                    24(g),96(r),90(r),69(r)
                                                    77(r),65(r),85(r),91(r)
                                                    73(r),81(r),97(r),98(r)
                                                    92(r),107(r),108(r),112(r)
                                                    111(r),80(r),68(r),88(r)
                                                    72(r),76(r),84(r),103(r)
                                                    101(r)
    20. LP (   2)Pt   1                  1.92407    -0.32394  101(r),103(r),105(r),104(r)
                                                    108(r),107(r),89(r),111(r)
                                                    112(r),95(r),58(r)
    21. LP (   3)Pt   1                  1.89895    -0.32237  105(r),104(r),101(r),103(r)
                                                    95(r),89(r),62(r),58(r)
                                                    111(r),112(r),107(r),108(r)
    22. LP (   4)Pt   1                  1.82197    -0.35052  102(r),106(r),104(r),105(r)
                                                    60(r),103(r),101(r),24(g)
                                                    90(r),96(r),64(r),57(r)
                                                    77(r),65(r),85(r),61(r)
                                                    88(r),74(r),82(r),72(r)
                                                    70(r),80(r)
    23. LP (   5)Pt   1                  1.71201    -0.33995  110(r),64(r),60(r),57(r)
                                                    61(r),106(r),96(r),91(r)
                                                    97(r),90(r),103(r),101(r)
                                                    73(r),81(r),85(r),50(g)
                                                    105(r),104(r),102(r),65(r)
                                                    77(r),69(r),63(r),111(r)
                                                    112(r),107(r),108(r),59(r)
                                                    70(r)
    24. LP*(   6)Pt   1                  0.47072     0.01012  56(g),60(r),64(r),26(g)
                                                    102(r),106(r),48(g),105(r)
                                                    104(r),103(r),101(r),74(r)
                                                    82(r),66(r),78(r),57(r)
                                                    86(r),70(r),61(r),100(r)
                                                    99(r),93(r),94(r),90(r)
                                                    69(r),91(r),111(r),112(r)
                                                    65(r),77(r),107(r),108(r)
                                                    96(r),97(r),73(r),81(r)
                                                    72(r),76(r),84(r),67(r)
                                                    79(r),88(r)
    25. LP*(   7)Pt   1                  0.17510     0.27705  60(r),64(r),57(r),61(r)
                                                    50(g),63(r),110(r),49(g)
                                                    59(r),91(r),97(r),109(r)
                                                    85(r),77(r),65(r),102(r)
                                                    73(r),81(r),90(r),96(r)
                                                    72(r),106(r),92(r),98(r)
                                                    66(r),78(r),104(r),105(r)
                                                    69(r),103(r),101(r),111(r)
                                                    112(r),76(r),84(r)
    26. LP*(   8)Pt   1                  0.15467     0.22287  64(r),60(r),24(g),61(r)
                                                    57(r),97(r),91(r),90(r)
                                                    59(r),96(r),48(g),63(r)
                                                    108(r),107(r),112(r),111(r)
                                                    69(r),73(r),81(r),106(r)
                                                    102(r),88(r),74(r),82(r)
                                                    65(r),77(r),67(r),79(r)
                                                    104(r),105(r)
    27. LP*(   9)Pt   1                  0.01742     0.00949   
    48. RY*(   1)Pt   1                  0.00254     0.60116   
    49. RY*(   2)Pt   1                  0.00189     0.47863   
    50. RY*(   3)Pt   1                  0.00171     0.60115   
    51. RY*(   4)Pt   1                  0.00131     0.34939   
    52. RY*(   5)Pt   1                  0.00117     0.63509   
    53. RY*(   6)Pt   1                  0.00088     0.39320   
    54. RY*(   7)Pt   1                  0.00082     0.64621   
    55. RY*(   8)Pt   1                  0.00073     0.32259   
    56. RY*(   9)Pt   1                  0.00030     3.02563   
       -------------------------------
              Total Lewis   77.32973  ( 98.9390%)
        Valence non-Lewis    0.81791  (  1.0465%)
        Rydberg non-Lewis    0.01134  (  0.0145%)
       -------------------------------
            Total unit  1   78.15898  (100.0000%)
           Charge unit  1   -0.15898

 Molecular unit  2  (PCl3)
     1. BD (   1) P   2 -Cl   4          1.97322    -0.54363  60(g),103(g),102(g),101(g)
                                                    57(g),24(r),27(r),53(r)
                                                    50(r),56(r),106(r),52(r)
                                                    104(r),63(r),49(r),97(r)
     2. BD (   1) P   2 -Cl   5          1.96774    -0.53906  60(g),24(r),101(g),103(g)
                                                    57(g),102(g),25(r),56(r)
                                                    97(r),110(r),48(r),26(r)
                                                    50(r),52(r)
     3. BD (   1) P   2 -Cl   7          1.97322    -0.54363  60(g),101(g),102(g),103(g)
                                                    57(g),24(r),27(r),53(r)
                                                    50(r),56(r),106(r),52(r)
                                                    105(r),49(r),63(r),97(r)
    28. LP (   1) P   2                  1.73721    -0.53163  24(r),25(r),60(g),26(r)
                                                    57(g),65(v),77(v),56(r)
                                                    69(v),110(r),48(r),101(g)
                                                    103(g),102(g),74(r),82(r)
                                                    106(r),97(r),90(r),92(r)
                                                    85(r),63(r),105(r),104(r)
                                                    49(r),99(r),100(r),64(r)
                                                    107(r),108(r),111(r),112(r)
    30. LP (   1)Cl   4                  1.99248    -0.73353  58(v),24(r),60(v),25(r)
                                                    26(r)
    31. LP (   2)Cl   4                  1.94477    -0.36100  102(v),103(v),27(r),25(r)
                                                    50(r),48(r),26(r)
    32. LP (   3)Cl   4                  1.93782    -0.35053  103(v),102(v)
    33. LP (   1)Cl   5                  1.99230    -0.73291  59(v),25(r),24(r),60(v)
                                                    26(r),56(r),54(r)
    34. LP (   2)Cl   5                  1.94528    -0.35750  103(v),101(v),50(r),25(r)
                                                    48(r),63(r),49(r)
    35. LP (   3)Cl   5                  1.93604    -0.34670  101(v),103(v),58(v),27(r)
    39. LP (   1)Cl   7                  1.99248    -0.73354  58(v),24(r),60(v),25(r)
                                                    59(v),26(r)
    40. LP (   2)Cl   7                  1.94479    -0.36101  102(v),101(v),27(r),25(r)
                                                    50(r),48(r),26(r)
    41. LP (   3)Cl   7                  1.93782    -0.35053  101(v),102(v)
    57. RY*(   1) P   2                  0.00793     0.84076   
    58. RY*(   2) P   2                  0.00627     0.58341   
    59. RY*(   3) P   2                  0.00591     0.63983   
    60. RY*(   4) P   2                  0.00191    11.13377   
    65. RY*(   1)Cl   4                  0.00112     3.83778   
    66. RY*(   2)Cl   4                  0.00019     0.81541   
    67. RY*(   3)Cl   4                  0.00010     0.72077   
    68. RY*(   4)Cl   4                  0.00003     3.96739   
    69. RY*(   1)Cl   5                  0.00085     3.60975   
    70. RY*(   2)Cl   5                  0.00024     0.92072   
    71. RY*(   3)Cl   5                  0.00010     0.71402   
    72. RY*(   4)Cl   5                  0.00003     3.85207   
    77. RY*(   1)Cl   7                  0.00112     3.83774   
    78. RY*(   2)Cl   7                  0.00019     0.81532   
    79. RY*(   3)Cl   7                  0.00010     0.72084   
    80. RY*(   4)Cl   7                  0.00003     3.96785   
   101. BD*(   1) P   2 -Cl   4          0.19863    -0.11187  103(g),106(r),65(g),104(r)
                                                    68(g),24(r),60(g),27(r)
                                                    57(g),105(r),52(r),110(r)
                                                    25(r),49(r),26(r),53(r)
   102. BD*(   1) P   2 -Cl   5          0.22950    -0.11829  69(g),72(g),24(r),106(r)
                                                    57(g),25(r),60(g),70(g)
                                                    110(r),26(r),52(r),48(r)
                                                    54(r),56(r)
   103. BD*(   1) P   2 -Cl   7          0.19871    -0.11188  101(g),106(r),77(g),105(r)
                                                    80(g),24(r),60(g),27(r)
                                                    57(g),104(r),52(r),110(r)
                                                    25(r),49(r),26(r),53(r)
                                                    50(r)
       -------------------------------
              Total Lewis   65.27517  ( 99.0096%)
        Valence non-Lewis    0.62684  (  0.9508%)
        Rydberg non-Lewis    0.02611  (  0.0396%)
       -------------------------------
            Total unit  2   65.92811  (100.0000%)
           Charge unit  2    0.07189

 Molecular unit  3  (PCl3)
     4. BD (   1) P   3 -Cl   6          1.97122    -0.54482  64(g),106(g),105(g),24(r)
                                                    61(g),104(g),25(r),52(r)
                                                    56(r),51(r),110(r),48(r)
                                                    91(r),27(r),49(r)
     5. BD (   1) P   3 -Cl   8          1.97122    -0.54485  64(g),106(g),104(g),24(r)
                                                    61(g),105(g),25(r),52(r)
                                                    56(r),51(r),110(r),48(r)
                                                    91(r),27(r),49(r)
     6. BD (   1) P   3 -Cl   9          1.97141    -0.54250  64(g),105(g),104(g),24(r)
                                                    106(g),52(r),102(r),49(r)
                                                    59(r),101(r),103(r),56(r)
                                                    90(r)
    29. LP (   1) P   3                  1.73299    -0.53120  24(r),25(r),64(g),26(r)
                                                    61(g),85(v),73(v),81(v)
                                                    56(r),110(r),48(r),105(g)
                                                    104(g),106(g),50(r),96(r)
                                                    102(r),103(r),101(r),98(r)
                                                    59(r),70(r),54(r),97(r)
                                                    91(r),93(r),94(r),111(r)
                                                    112(r),60(r),77(r),66(r)
                                                    65(r),78(r)
    36. LP (   1)Cl   6                  1.99248    -0.73315  62(v),64(v),24(r),25(r)
                                                    26(r)
    37. LP (   2)Cl   6                  1.94339    -0.36069  106(v),105(v),27(r),48(r)
                                                    49(r),26(r),60(r),50(r)
    38. LP (   3)Cl   6                  1.93567    -0.34954  105(v),106(v)
    42. LP (   1)Cl   8                  1.99248    -0.73315  62(v),64(v),24(r),25(r)
                                                    26(r)
    43. LP (   2)Cl   8                  1.94337    -0.36069  106(v),104(v),27(r),48(r)
                                                    49(r),26(r),60(r),50(r)
    44. LP (   3)Cl   8                  1.93566    -0.34954  104(v),106(v)
    45. LP (   1)Cl   9                  1.99234    -0.73587  63(v),24(r),64(v),25(r)
                                                    26(r)
    46. LP (   2)Cl   9                  1.94846    -0.36154  105(v),104(v),26(r),25(r)
                                                    109(r),48(r),91(r),50(r)
                                                    49(r)
    47. LP (   3)Cl   9                  1.93961    -0.35052  104(v),105(v),62(v),55(r)
    61. RY*(   1) P   3                  0.00799     0.78297   
    62. RY*(   2) P   3                  0.00626     0.59676   
    63. RY*(   3) P   3                  0.00595     0.62808   
    64. RY*(   4) P   3                  0.00185    11.13587   
    73. RY*(   1)Cl   6                  0.00106     3.73446   
    74. RY*(   2)Cl   6                  0.00022     0.83299   
    75. RY*(   3)Cl   6                  0.00010     0.71627   
    76. RY*(   4)Cl   6                  0.00003     3.88960   
    81. RY*(   1)Cl   8                  0.00106     3.73447   
    82. RY*(   2)Cl   8                  0.00022     0.83283   
    83. RY*(   3)Cl   8                  0.00010     0.71627   
    84. RY*(   4)Cl   8                  0.00003     3.88971   
    85. RY*(   1)Cl   9                  0.00104     3.81019   
    86. RY*(   2)Cl   9                  0.00017     0.87072   
    87. RY*(   3)Cl   9                  0.00010     0.71274   
    88. RY*(   4)Cl   9                  0.00003     4.00607   
   104. BD*(   1) P   3 -Cl   6          0.20468    -0.11330  105(g),73(g),101(r),76(g)
                                                    24(r),27(r),64(g),61(g)
                                                    103(r),110(r),48(r),25(r)
                                                    52(r),51(r),26(r),56(r)
   105. BD*(   1) P   3 -Cl   8          0.20466    -0.11328  104(g),81(g),103(r),84(g)
                                                    24(r),27(r),64(g),61(g)
                                                    101(r),110(r),48(r),52(r)
                                                    25(r),51(r),26(r),56(r)
   106. BD*(   1) P   3 -Cl   9          0.21503    -0.11526  103(r),101(r),85(g),88(g)
                                                    24(r),102(r),64(g),61(g)
                                                    26(r),25(r),52(r),54(r)
                                                    49(r),110(r),56(r)
       -------------------------------
              Total Lewis   65.27031  ( 99.0131%)
        Valence non-Lewis    0.62436  (  0.9471%)
        Rydberg non-Lewis    0.02621  (  0.0398%)
       -------------------------------
            Total unit  3   65.92088  (100.0000%)
           Charge unit  3    0.07912

 Molecular unit  4  (C2H4)
     7. BD (   1) C  10 - H  11          1.97677    -0.56750  26(r),111(v),24(r),95(v)
                                                    112(v),25(r),27(r),60(r)
                                                    103(r),104(r),50(r),57(r)
                                                    55(r)
     8. BD (   1) C  10 - H  12          1.97677    -0.56748  26(r),112(v),24(r),95(v)
                                                    111(v),25(r),27(r),60(r)
                                                    101(r),105(r),50(r),57(r)
                                                    55(r)
     9. BD (   1) C  10 - C  13          1.99491    -0.73101  26(r),24(r),59(r),54(r)
                                                    63(r),102(r)
    10. BD (   2) C  10 - C  13          1.69766    -0.37704  24(r),26(r),56(r),102(r)
                                                    48(r),104(r),105(r),66(r)
                                                    78(r),86(r),74(r),82(r)
    11. BD (   1) C  13 - H  14          1.97712    -0.56771  26(r),107(v),24(r),89(v)
                                                    108(v),25(r),27(r),64(r)
                                                    104(r),61(r),49(r)
    12. BD (   1) C  13 - H  15          1.97712    -0.56771  26(r),108(v),24(r),89(v)
                                                    107(v),25(r),27(r),64(r)
                                                    105(r),61(r),49(r),51(r)
    17. CR (   1) C  10                  1.99922   -10.13011  26(r),24(r),97(v),93(v)
                                                    94(v),25(r),56(r)
    18. CR (   1) C  13                  1.99922   -10.13026  26(r),24(r),91(v),99(v)
                                                    100(v),25(r),56(r)
    89. RY*(   1) C  10                  0.00624     0.37356   
    90. RY*(   2) C  10                  0.00458     0.48842   
    91. RY*(   3) C  10                  0.00194     0.37292   
    92. RY*(   4) C  10                  0.00044     0.73504   
    93. RY*(   1) H  11                  0.00098     0.88337   
    94. RY*(   1) H  12                  0.00098     0.88338   
    95. RY*(   1) C  13                  0.00611     0.37233   
    96. RY*(   2) C  13                  0.00443     0.49699   
    97. RY*(   3) C  13                  0.00204     0.37965   
    98. RY*(   4) C  13                  0.00037     0.72604   
    99. RY*(   1) H  14                  0.00100     0.88399   
   100. RY*(   1) H  15                  0.00100     0.88400   
   107. BD*(   1) C  10 - H  11          0.01351     0.46135   
   108. BD*(   1) C  10 - H  12          0.01351     0.46133   
   109. BD*(   1) C  10 - C  13          0.00397     0.41746   
   110. BD*(   2) C  10 - C  13          0.30501    -0.04598  25(r),109(g),90(g),96(g)
                                                    107(g),108(g),111(g),112(g)
                                                    102(r),104(r),105(r),101(r)
                                                    103(r),106(r)
   111. BD*(   1) C  13 - H  14          0.01355     0.46170   
   112. BD*(   1) C  13 - H  15          0.01355     0.46174   
       -------------------------------
              Total Lewis   15.59881  ( 97.5412%)
        Valence non-Lewis    0.36310  (  2.2705%)
        Rydberg non-Lewis    0.03011  (  0.1883%)
       -------------------------------
            Total unit  4   15.99202  (100.0000%)
           Charge unit  4    0.00798
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    1711 NPrTT=    6314 LenC2=    1712 LenP2D=    6290.
 LDataN:  DoStor=F MaxTD1= 8 Len=  415
 LDataN:  DoStor=T MaxTD1= 8 Len=  415
 Defaulting to unpruned grid for atomic number  78.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -1.7170   -0.0002    0.0000    0.0002    0.6974    2.1817
 Low frequencies ---    4.5751    7.5903   27.1829
 Diagonal vibrational polarizability:
       78.8057908      48.9948949     722.8143044
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1                      2                      3
                     A                      A                      A
 Frequencies --     4.1349                 7.5538                27.1827
 Red. masses --    20.4856                27.5189                33.2248
 Frc consts  --     0.0002                 0.0009                 0.0145
 IR Inten    --     0.4192                 0.0632                 0.2295
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00  -0.09     0.00   0.00  -0.03     0.00   0.16   0.00
   2  15     0.00   0.00   0.02     0.00   0.00   0.09     0.11   0.00   0.00
   3  15     0.00   0.00   0.07     0.00   0.00  -0.01    -0.12  -0.03   0.00
   4  17    -0.24   0.18   0.24     0.04  -0.20   0.01     0.05  -0.25  -0.01
   5  17     0.00   0.00  -0.23     0.00   0.00   0.36     0.52   0.00   0.00
   6  17     0.14   0.02   0.08     0.13   0.34  -0.25    -0.35  -0.08   0.00
   7  17     0.24  -0.18   0.24    -0.04   0.20   0.01     0.05  -0.25   0.01
   8  17    -0.14  -0.02   0.08    -0.14  -0.34  -0.25    -0.35  -0.08   0.00
   9  17     0.00   0.00   0.25     0.00   0.00   0.37     0.04  -0.31   0.00
  10   6     0.00   0.00  -0.25     0.00   0.00  -0.20     0.07   0.13   0.00
  11   1    -0.03   0.08  -0.24     0.02   0.06  -0.22     0.07   0.12   0.00
  12   1     0.03  -0.08  -0.24    -0.02  -0.06  -0.22     0.07   0.12   0.00
  13   6     0.00   0.00  -0.30     0.00   0.00  -0.17     0.06   0.18   0.00
  14   1     0.03  -0.08  -0.33    -0.02  -0.07  -0.17     0.07   0.20   0.00
  15   1    -0.03   0.08  -0.33     0.02   0.07  -0.17     0.07   0.20   0.00
                     4                      5                      6
                     A                      A                      A
 Frequencies --    34.6362                50.3859                53.5593
 Red. masses --     7.6765                 6.7955                 6.3344
 Frc consts  --     0.0054                 0.0102                 0.0107
 IR Inten    --     0.0421                 0.0087                 0.0073
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00  -0.04     0.02   0.01   0.00     0.00   0.00  -0.01
   2  15     0.00   0.00  -0.03     0.07  -0.07   0.00     0.00   0.00  -0.13
   3  15     0.00   0.00  -0.11     0.04   0.05   0.00     0.00   0.00   0.08
   4  17    -0.08  -0.06   0.01     0.10   0.04   0.00    -0.16  -0.10  -0.03
   5  17     0.00   0.00   0.07    -0.11  -0.08   0.00     0.00   0.00   0.00
   6  17     0.18  -0.09  -0.01    -0.08   0.03   0.00    -0.10   0.06   0.03
   7  17     0.07   0.06   0.01     0.10   0.04   0.00     0.17   0.10  -0.03
   8  17    -0.18   0.09  -0.01    -0.08   0.03   0.00     0.10  -0.05   0.03
   9  17     0.00   0.00   0.03     0.12  -0.09   0.00     0.00   0.00   0.02
  10   6     0.00   0.00   0.26    -0.33   0.11   0.00     0.00   0.00   0.29
  11   1     0.08  -0.16   0.25    -0.36   0.20   0.00    -0.25  -0.06   0.45
  12   1    -0.08   0.16   0.25    -0.36   0.20   0.00     0.25   0.07   0.45
  13   6     0.00   0.00   0.38    -0.32  -0.13   0.00     0.00   0.00  -0.09
  14   1    -0.08   0.16   0.45    -0.34  -0.22   0.00     0.25   0.05  -0.23
  15   1     0.08  -0.16   0.45    -0.34  -0.22   0.00    -0.25  -0.06  -0.23
                     7                      8                      9
                     A                      A                      A
 Frequencies --    86.0576                94.6170               102.8265
 Red. masses --    33.9176                10.5810                 3.0262
 Frc consts  --     0.1480                 0.0558                 0.0189
 IR Inten    --     0.4801                 0.0285                 0.0008
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78    -0.01   0.11   0.00     0.03   0.01   0.00     0.00   0.00   0.00
   2  15     0.17  -0.16   0.00    -0.02   0.07   0.00     0.00   0.00   0.03
   3  15    -0.18  -0.17   0.00    -0.03  -0.09   0.00     0.00   0.00  -0.03
   4  17     0.36   0.00  -0.10    -0.10   0.09   0.05     0.05   0.07   0.01
   5  17    -0.22  -0.19   0.00     0.22   0.08   0.00     0.00   0.00   0.07
   6  17     0.00  -0.24   0.08     0.10  -0.16   0.08     0.07  -0.01  -0.01
   7  17     0.36   0.01   0.10    -0.10   0.09  -0.05    -0.05  -0.07   0.01
   8  17     0.00  -0.24  -0.08     0.09  -0.16  -0.08    -0.07   0.01  -0.01
   9  17    -0.47   0.29   0.00    -0.12   0.03   0.00     0.00   0.00  -0.06
  10   6     0.08   0.04   0.00    -0.29   0.12   0.00     0.00   0.00   0.20
  11   1     0.09   0.03   0.00    -0.32   0.21   0.00    -0.28  -0.03   0.37
  12   1     0.09   0.03   0.00    -0.32   0.21   0.00     0.28   0.03   0.37
  13   6     0.07   0.10   0.00    -0.28  -0.13   0.00     0.00   0.00  -0.21
  14   1     0.08   0.13   0.00    -0.31  -0.22   0.00     0.28  -0.02  -0.38
  15   1     0.08   0.13   0.00    -0.31  -0.22   0.00    -0.28   0.02  -0.38
                    10                     11                     12
                     A                      A                      A
 Frequencies --   108.1923               113.5373               124.1788
 Red. masses --    16.7161                35.8666                44.7802
 Frc consts  --     0.1153                 0.2724                 0.4068
 IR Inten    --     0.6711                 1.1058                 1.5662
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00   0.15     0.00   0.20   0.00     0.31   0.01   0.00
   2  15     0.00   0.00  -0.06    -0.05  -0.06   0.00    -0.01  -0.04   0.00
   3  15     0.00   0.00  -0.08     0.08  -0.01   0.00    -0.04  -0.01   0.00
   4  17    -0.10  -0.18  -0.02    -0.20  -0.27   0.07    -0.28  -0.19   0.16
   5  17     0.00   0.00  -0.19    -0.41  -0.09   0.00    -0.26  -0.07   0.00
   6  17     0.23  -0.01  -0.03     0.28  -0.16   0.13    -0.29   0.07  -0.09
   7  17     0.10   0.18  -0.02    -0.20  -0.27  -0.07    -0.28  -0.19  -0.16
   8  17    -0.23   0.01  -0.03     0.28  -0.16  -0.13    -0.29   0.07   0.09
   9  17     0.00   0.00  -0.21     0.22  -0.25   0.00    -0.27   0.34   0.00
  10   6     0.00   0.00  -0.24     0.01   0.16   0.00    -0.02   0.10   0.00
  11   1    -0.04   0.21  -0.26     0.01   0.18   0.00    -0.05   0.17   0.00
  12   1     0.04  -0.21  -0.26     0.01   0.18   0.00    -0.05   0.17   0.00
  13   6     0.00   0.00  -0.28     0.00   0.16   0.00    -0.01  -0.12   0.00
  14   1     0.04  -0.21  -0.34     0.01   0.18   0.00    -0.03  -0.20   0.00
  15   1    -0.04   0.21  -0.34     0.01   0.18   0.00    -0.03  -0.20   0.00
                    13                     14                     15
                     A                      A                      A
 Frequencies --   146.6355               147.3764               150.2941
 Red. masses --    14.6639                34.9666                24.2694
 Frc consts  --     0.1858                 0.4475                 0.3230
 IR Inten    --     0.0015                 1.1558                 0.4209
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00   0.01     0.00  -0.07   0.00    -0.06   0.00   0.00
   2  15     0.00   0.00  -0.20    -0.11   0.21   0.00     0.17  -0.23   0.00
   3  15     0.00   0.00   0.16     0.17   0.29   0.00     0.13   0.16   0.00
   4  17    -0.12   0.19  -0.11     0.05  -0.15  -0.23    -0.06   0.17   0.34
   5  17     0.00   0.00   0.28    -0.08   0.28  -0.01     0.08  -0.28   0.00
   6  17     0.09   0.15   0.08    -0.17  -0.19   0.37    -0.11  -0.10   0.16
   7  17     0.12  -0.19  -0.10     0.04  -0.15   0.24    -0.06   0.17  -0.34
   8  17    -0.09  -0.16   0.08    -0.17  -0.18  -0.38    -0.11  -0.10  -0.16
   9  17     0.00   0.00  -0.23     0.25   0.33   0.00     0.18   0.19   0.00
  10   6     0.00   0.00  -0.18     0.00  -0.01   0.00     0.17  -0.11   0.00
  11   1     0.22   0.07  -0.33     0.00  -0.03   0.01     0.20  -0.17   0.00
  12   1    -0.22  -0.07  -0.33     0.00  -0.03   0.00     0.20  -0.17   0.00
  13   6     0.00   0.00   0.14     0.01   0.02   0.00     0.16   0.10   0.00
  14   1    -0.22   0.00   0.27     0.01   0.01  -0.01     0.18   0.17   0.00
  15   1     0.22   0.00   0.27     0.01   0.01   0.00     0.18   0.17   0.00
                    16                     17                     18
                     A                      A                      A
 Frequencies --   155.0633               226.7298               232.1846
 Red. masses --    23.6914                32.6291                33.7794
 Frc consts  --     0.3356                 0.9883                 1.0729
 IR Inten    --     3.4118                 1.6158                 0.9209
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00   0.10    -0.09  -0.01   0.00     0.02  -0.06   0.00
   2  15     0.00   0.00  -0.22     0.30   0.21   0.00     0.22   0.09   0.00
   3  15     0.00   0.00  -0.27     0.19  -0.18   0.00    -0.31   0.18   0.00
   4  17    -0.15   0.15  -0.12     0.12  -0.15   0.29     0.11  -0.09   0.26
   5  17     0.00   0.00   0.24    -0.13   0.46   0.00    -0.09   0.26   0.00
   6  17    -0.09  -0.26  -0.15    -0.03  -0.14  -0.27     0.06   0.21   0.34
   7  17     0.15  -0.15  -0.12     0.12  -0.15  -0.29     0.11  -0.09  -0.26
   8  17     0.09   0.26  -0.15    -0.02  -0.14   0.27     0.06   0.21  -0.34
   9  17     0.00   0.00   0.32     0.10   0.18   0.00    -0.30  -0.31   0.00
  10   6     0.00   0.00  -0.17    -0.10   0.01   0.00     0.02  -0.10   0.00
  11   1    -0.02   0.17  -0.20    -0.12   0.05   0.00     0.02  -0.08   0.00
  12   1     0.02  -0.17  -0.20    -0.12   0.05   0.00     0.02  -0.08   0.00
  13   6     0.00   0.00  -0.20    -0.10  -0.04   0.00     0.02  -0.09   0.00
  14   1     0.02  -0.18  -0.24    -0.11  -0.08   0.00     0.02  -0.06   0.00
  15   1    -0.02   0.18  -0.24    -0.11  -0.08   0.00     0.02  -0.06   0.00
                    19                     20                     21
                     A                      A                      A
 Frequencies --   343.0727               400.8121               404.3935
 Red. masses --     7.5854                 6.2001                29.2810
 Frc consts  --     0.5260                 0.5869                 2.8213
 IR Inten    --    40.6013               190.7219                 9.5834
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.06   0.00     0.03   0.00   0.00     0.00   0.00   0.00
   2  15    -0.06  -0.01   0.00    -0.13  -0.10   0.00     0.18  -0.46   0.00
   3  15     0.06   0.00   0.00    -0.14   0.08   0.00     0.26   0.53   0.00
   4  17     0.01   0.00   0.00     0.04   0.00   0.03    -0.09   0.04  -0.10
   5  17     0.01   0.02   0.00     0.01   0.07   0.00     0.00   0.28   0.00
   6  17    -0.01   0.01   0.01     0.02  -0.04  -0.04     0.02  -0.13  -0.13
   7  17     0.01   0.00   0.00     0.04   0.00  -0.03    -0.09   0.04   0.10
   8  17    -0.01   0.01  -0.01     0.02  -0.04   0.04     0.02  -0.13   0.13
   9  17    -0.01   0.00   0.00     0.06   0.02   0.00    -0.28  -0.17   0.00
  10   6     0.07  -0.49   0.00    -0.13  -0.33   0.00     0.06   0.11   0.00
  11   1     0.04  -0.33  -0.01    -0.08  -0.41  -0.01     0.04   0.15   0.00
  12   1     0.04  -0.33   0.01    -0.08  -0.41   0.01     0.04   0.15   0.00
  13   6    -0.02  -0.51   0.00    -0.16   0.31   0.00     0.07  -0.07   0.00
  14   1     0.00  -0.36   0.01    -0.12   0.39  -0.01     0.05  -0.11   0.00
  15   1     0.00  -0.36  -0.01    -0.12   0.39   0.01     0.05  -0.11   0.00
                    22                     23                     24
                     A                      A                      A
 Frequencies --   410.9146               414.7439               416.1134
 Red. masses --    32.2305                12.1103                15.6409
 Frc consts  --     3.2064                 1.2273                 1.5956
 IR Inten    --    26.5284               182.3330               173.2010
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
   2  15     0.00   0.00   0.75     0.04   0.29   0.00     0.41  -0.16  -0.01
   3  15     0.00   0.00  -0.29     0.33   0.09   0.00     0.04  -0.29  -0.02
   4  17    -0.23   0.05  -0.31     0.00  -0.01   0.00    -0.14   0.03  -0.14
   5  17     0.00   0.00  -0.03     0.00  -0.17   0.00    -0.02   0.10   0.00
   6  17    -0.03   0.09   0.12    -0.01  -0.01   0.00    -0.02   0.09   0.10
   7  17     0.23  -0.05  -0.30     0.00  -0.01   0.00    -0.14   0.03   0.15
   8  17     0.03  -0.09   0.12    -0.01  -0.01   0.00    -0.02   0.08  -0.08
   9  17     0.00   0.00   0.01    -0.21  -0.10   0.00     0.04   0.03   0.00
  10   6     0.00   0.00   0.02    -0.12  -0.27   0.00    -0.10  -0.29   0.00
  11   1    -0.01  -0.02   0.03    -0.08  -0.32  -0.01    -0.05  -0.37  -0.01
  12   1     0.01   0.02   0.03    -0.08  -0.32   0.01    -0.05  -0.36   0.01
  13   6     0.00   0.00   0.01    -0.14   0.29   0.00    -0.12   0.22   0.00
  14   1     0.00  -0.03   0.00    -0.10   0.37  -0.01    -0.09   0.27  -0.01
  15   1     0.00   0.03   0.00    -0.10   0.37   0.01    -0.09   0.27   0.01
                    25                     26                     27
                     A                      A                      A
 Frequencies --   416.4410               466.4044               664.5968
 Red. masses --    32.1921                26.1386                 1.0686
 Frc consts  --     3.2893                 3.3501                 0.2781
 IR Inten    --   144.2538                77.6524                 0.0106
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00  -0.01     0.00  -0.01   0.00     0.00   0.00   0.01
   2  15     0.02  -0.01   0.30     0.43   0.34   0.00     0.00   0.00   0.00
   3  15     0.00  -0.01   0.75    -0.45   0.35   0.00     0.00   0.00   0.00
   4  17    -0.09   0.02  -0.12    -0.10   0.00  -0.09     0.00   0.00   0.00
   5  17     0.00   0.01  -0.02    -0.03  -0.21   0.00     0.00   0.00   0.00
   6  17     0.06  -0.22  -0.30     0.06  -0.12  -0.13     0.00   0.00   0.00
   7  17     0.08  -0.02  -0.11    -0.10   0.00   0.09     0.00   0.00   0.00
   8  17    -0.06   0.23  -0.31     0.06  -0.12   0.13     0.00   0.00   0.00
   9  17     0.00   0.00  -0.03     0.13   0.04   0.00     0.00   0.00   0.00
  10   6     0.00  -0.01   0.01     0.01  -0.16   0.00     0.00   0.00  -0.05
  11   1     0.00   0.02   0.00     0.02  -0.18   0.00     0.01  -0.50   0.06
  12   1     0.00  -0.05   0.00     0.02  -0.18   0.00    -0.01   0.50   0.06
  13   6    -0.01   0.01   0.01     0.01  -0.18   0.00     0.00   0.00  -0.05
  14   1    -0.01  -0.01   0.01     0.00  -0.20   0.00    -0.03   0.49   0.05
  15   1     0.00   0.03   0.01     0.00  -0.21   0.00     0.03  -0.49   0.05
                    28                     29                     30
                     A                      A                      A
 Frequencies --   835.0417               926.3726              1028.0658
 Red. masses --     1.0369                 1.0746                 1.0957
 Frc consts  --     0.4260                 0.5433                 0.6823
 IR Inten    --     3.1709                 0.0318                 1.1086
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   2  15     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   3  15     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   4  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   5  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   6  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   7  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   8  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   9  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
  10   6     0.00   0.00  -0.04     0.00   0.00   0.06     0.02  -0.07   0.00
  11   1    -0.44   0.05   0.22     0.07   0.48  -0.10    -0.15   0.51  -0.02
  12   1     0.44  -0.05   0.22    -0.07  -0.48  -0.10    -0.15   0.51   0.02
  13   6     0.00   0.00  -0.04     0.00   0.00  -0.05    -0.01  -0.05   0.00
  14   1    -0.44  -0.07   0.23    -0.10   0.48   0.09     0.10   0.45   0.01
  15   1     0.44   0.07   0.23     0.10  -0.48   0.09     0.10   0.45  -0.01
                    31                     32                     33
                     A                      A                      A
 Frequencies --  1037.7399              1227.1049              1245.6536
 Red. masses --     1.2928                 1.3671                 2.2832
 Frc consts  --     0.8203                 1.2129                 2.0873
 IR Inten    --    33.0842                 0.0884                16.8830
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   2  15     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   3  15     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   4  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   5  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   6  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   7  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   8  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   9  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
  10   6    -0.04   0.10   0.00     0.00   0.00   0.13     0.24   0.02   0.00
  11   1     0.12  -0.43   0.02     0.45  -0.17  -0.10     0.45   0.09  -0.10
  12   1     0.12  -0.43  -0.02    -0.45   0.17  -0.10     0.45   0.09   0.10
  13   6    -0.03  -0.12   0.00     0.00   0.00  -0.13    -0.24   0.00   0.00
  14   1     0.10   0.53   0.02    -0.44  -0.20   0.10    -0.45   0.05   0.10
  15   1     0.10   0.53  -0.02     0.44   0.20   0.10    -0.45   0.05  -0.10
                    34                     35                     36
                     A                      A                      A
 Frequencies --  1475.1724              1541.0777              3146.1141
 Red. masses --     1.1063                 1.4469                 1.0483
 Frc consts  --     1.4184                 2.0246                 6.1132
 IR Inten    --    17.7802                 0.1935                 0.3295
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   2  15     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   3  15     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   4  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   5  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   6  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   7  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   8  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   9  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
  10   6     0.07   0.01   0.00    -0.14  -0.02   0.00    -0.04  -0.01   0.00
  11   1    -0.40  -0.11   0.29     0.35   0.11  -0.32     0.24   0.08   0.42
  12   1    -0.40  -0.11  -0.29     0.35   0.11   0.32     0.24   0.08  -0.42
  13   6     0.06  -0.01   0.00     0.14  -0.01   0.00    -0.04   0.01   0.00
  14   1    -0.40   0.08   0.28    -0.37   0.08   0.33     0.25  -0.07   0.44
  15   1    -0.40   0.08  -0.28    -0.37   0.08  -0.33     0.25  -0.07  -0.44
                    37                     38                     39
                     A                      A                      A
 Frequencies --  3160.0251              3248.1450              3273.2423
 Red. masses --     1.0660                 1.1159                 1.1157
 Frc consts  --     6.2715                 6.9365                 7.0430
 IR Inten    --     0.2401                 0.0001                 2.7187
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1  78     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   2  15     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   3  15     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   4  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   5  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   6  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   7  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   8  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
   9  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
  10   6     0.05   0.02   0.00     0.00   0.00  -0.07     0.00   0.00   0.07
  11   1    -0.25  -0.09  -0.44     0.25   0.09   0.42    -0.26  -0.09  -0.42
  12   1    -0.25  -0.09   0.44    -0.25  -0.09   0.42     0.26   0.09  -0.42
  13   6    -0.05   0.01   0.00     0.00   0.00   0.07     0.00   0.00   0.07
  14   1     0.24  -0.07   0.42    -0.26   0.07  -0.42    -0.26   0.07  -0.41
  15   1     0.24  -0.07  -0.42     0.26  -0.07  -0.42     0.26  -0.07  -0.41

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number 78 and mass 194.96480
 Atom  2 has atomic number 15 and mass  30.97376
 Atom  3 has atomic number 15 and mass  30.97376
 Atom  4 has atomic number 17 and mass  34.96885
 Atom  5 has atomic number 17 and mass  34.96885
 Atom  6 has atomic number 17 and mass  34.96885
 Atom  7 has atomic number 17 and mass  34.96885
 Atom  8 has atomic number 17 and mass  34.96885
 Atom  9 has atomic number 17 and mass  34.96885
 Atom 10 has atomic number  6 and mass  12.00000
 Atom 11 has atomic number  1 and mass   1.00783
 Atom 12 has atomic number  1 and mass   1.00783
 Atom 13 has atomic number  6 and mass  12.00000
 Atom 14 has atomic number  1 and mass   1.00783
 Atom 15 has atomic number  1 and mass   1.00783
 Molecular mass:   494.75674 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     EIGENVALUES --  4878.590198723.10979**********
           X            1.00000  -0.00119  -0.00001
           Y            0.00119   1.00000  -0.00003
           Z            0.00001   0.00003   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.01775     0.00993     0.00820
 Rotational constants (GHZ):           0.36993     0.20689     0.17077
 Zero-point vibrational energy     167156.6 (Joules/Mol)
                                   39.95138 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:      5.95    10.87    39.11    49.83    72.49
          (Kelvin)             77.06   123.82   136.13   147.94   155.66
                              163.35   178.67   210.98   212.04   216.24
                              223.10   326.21   334.06   493.60   576.68
                              581.83   591.21   596.72   598.69   599.17
                              671.05   956.21  1201.44  1332.84  1479.16
                             1493.07  1765.53  1792.22  2122.44  2217.26
                             4526.55  4546.57  4673.35  4709.46
 
 Zero-point correction=                           0.063667 (Hartree/Particle)
 Thermal correction to Energy=                    0.082497
 Thermal correction to Enthalpy=                  0.083441
 Thermal correction to Gibbs Free Energy=         0.006725
 Sum of electronic and zero-point Energies=           -300.446638
 Sum of electronic and thermal Energies=              -300.427808
 Sum of electronic and thermal Enthalpies=            -300.426863
 Sum of electronic and thermal Free Energies=         -300.503580
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   51.768             55.481            161.463
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             44.484
 Rotational               0.889              2.981             34.463
 Vibrational             49.990             49.519             82.516
 Vibration  1             0.593              1.987              9.766
 Vibration  2             0.593              1.987              8.568
 Vibration  3             0.593              1.984              6.025
 Vibration  4             0.594              1.983              5.544
 Vibration  5             0.595              1.977              4.802
 Vibration  6             0.596              1.976              4.681
 Vibration  7             0.601              1.959              3.748
 Vibration  8             0.603              1.953              3.562
 Vibration  9             0.605              1.947              3.400
 Vibration 10             0.606              1.943              3.301
 Vibration 11             0.607              1.938              3.208
 Vibration 12             0.610              1.929              3.034
 Vibration 13             0.617              1.906              2.715
 Vibration 14             0.617              1.906              2.706
 Vibration 15             0.618              1.902              2.669
 Vibration 16             0.620              1.897              2.609
 Vibration 17             0.650              1.800              1.905
 Vibration 18             0.653              1.792              1.862
 Vibration 19             0.722              1.589              1.198
 Vibration 20             0.767              1.468              0.960
 Vibration 21             0.770              1.461              0.947
 Vibration 22             0.775              1.447              0.923
 Vibration 23             0.778              1.438              0.910
 Vibration 24             0.779              1.435              0.905
 Vibration 25             0.780              1.435              0.904
 Vibration 26             0.824              1.325              0.748
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.806872D-03         -3.093195         -7.122345
 Total V=0       0.155358D+27         26.191333         60.307772
 Vib (Bot)       0.245711D-18        -18.609575        -42.850130
 Vib (Bot)  1    0.501157D+02          1.699973          3.914333
 Vib (Bot)  2    0.274317D+02          1.438253          3.311700
 Vib (Bot)  3    0.761794D+01          0.881837          2.030506
 Vib (Bot)  4    0.597593D+01          0.776406          1.787740
 Vib (Bot)  5    0.410264D+01          0.613063          1.411631
 Vib (Bot)  6    0.385832D+01          0.586399          1.350232
 Vib (Bot)  7    0.239076D+01          0.378536          0.871612
 Vib (Bot)  8    0.217124D+01          0.336707          0.775296
 Vib (Bot)  9    0.199476D+01          0.299890          0.690523
 Vib (Bot) 10    0.189376D+01          0.277324          0.638562
 Vib (Bot) 11    0.180254D+01          0.255885          0.589197
 Vib (Bot) 12    0.164405D+01          0.215916          0.497164
 Vib (Bot) 13    0.138414D+01          0.141179          0.325078
 Vib (Bot) 14    0.137689D+01          0.138899          0.319828
 Vib (Bot) 15    0.134903D+01          0.130023          0.299389
 Vib (Bot) 16    0.130571D+01          0.115848          0.266749
 Vib (Bot) 17    0.869927D+00         -0.060517         -0.139346
 Vib (Bot) 18    0.847470D+00         -0.071876         -0.165500
 Vib (Bot) 19    0.540187D+00         -0.267456         -0.615840
 Vib (Bot) 20    0.444424D+00         -0.352203         -0.810977
 Vib (Bot) 21    0.439328D+00         -0.357211         -0.822509
 Vib (Bot) 22    0.430262D+00         -0.366267         -0.843360
 Vib (Bot) 23    0.425063D+00         -0.371547         -0.855518
 Vib (Bot) 24    0.423225D+00         -0.373429         -0.859851
 Vib (Bot) 25    0.422787D+00         -0.373878         -0.860887
 Vib (Bot) 26    0.362741D+00         -0.440403         -1.014065
 Vib (V=0)       0.473100D+11         10.674953         24.579987
 Vib (V=0)  1    0.506181D+02          1.704306          3.924310
 Vib (V=0)  2    0.279363D+02          1.446168          3.329926
 Vib (V=0)  3    0.813433D+01          0.910322          2.096093
 Vib (V=0)  4    0.649681D+01          0.812700          1.871312
 Vib (V=0)  5    0.463300D+01          0.665862          1.533204
 Vib (V=0)  6    0.439058D+01          0.642522          1.479462
 Vib (V=0)  7    0.294249D+01          0.468714          1.079255
 Vib (V=0)  8    0.272806D+01          0.435854          1.003592
 Vib (V=0)  9    0.255647D+01          0.407640          0.938627
 Vib (V=0) 10    0.245865D+01          0.390697          0.899612
 Vib (V=0) 11    0.237060D+01          0.374859          0.863144
 Vib (V=0) 12    0.221840D+01          0.346040          0.796787
 Vib (V=0) 13    0.197168D+01          0.294836          0.678885
 Vib (V=0) 14    0.196486D+01          0.293333          0.675423
 Vib (V=0) 15    0.193871D+01          0.287513          0.662024
 Vib (V=0) 16    0.189817D+01          0.278336          0.640891
 Vib (V=0) 17    0.150338D+01          0.177069          0.407717
 Vib (V=0) 18    0.148397D+01          0.171426          0.394724
 Vib (V=0) 19    0.123607D+01          0.092044          0.211938
 Vib (V=0) 20    0.116896D+01          0.067801          0.156118
 Vib (V=0) 21    0.116559D+01          0.066546          0.153227
 Vib (V=0) 22    0.115964D+01          0.064323          0.148110
 Vib (V=0) 23    0.115626D+01          0.063056          0.145191
 Vib (V=0) 24    0.115507D+01          0.062609          0.144163
 Vib (V=0) 25    0.115479D+01          0.062503          0.143918
 Vib (V=0) 26    0.111772D+01          0.048334          0.111293
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.432556D+09          8.636043         19.885223
 Rotational      0.759167D+07          6.880337         15.842562
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
    1         78          -0.000003075    0.000017511    0.000002146
    2         15          -0.000006857   -0.000006804    0.000005646
    3         15           0.000015474    0.000019104    0.000008020
    4         17           0.000000664   -0.000001810   -0.000000273
    5         17           0.000000688    0.000003613   -0.000001832
    6         17           0.000001272   -0.000008278   -0.000009788
    7         17           0.000003968   -0.000000226   -0.000004048
    8         17           0.000000459   -0.000002727    0.000001929
    9         17          -0.000010052   -0.000005112   -0.000000107
   10          6          -0.000093787   -0.000029051    0.000010891
   11          1           0.000018728    0.000007334    0.000028779
   12          1           0.000023734    0.000011116   -0.000039554
   13          6           0.000054655   -0.000007035    0.000010002
   14          1          -0.000006803    0.000002897   -0.000011514
   15          1           0.000000932   -0.000000532   -0.000000298
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000093787 RMS     0.000020022
 ------------------------------------------------------------------------
           Internal Coordinate Forces (Hartree/Bohr or radian)
 Cent Atom N1     Length/X     N2     Alpha/Y      N3      Beta/Z       J
 ------------------------------------------------------------------------
   1  Pt       -0.000003(   1)      0.000018(  16)      0.000002(  31)
   2  P        -0.000007(   2)     -0.000007(  17)      0.000006(  32)
   3  P         0.000015(   3)      0.000019(  18)      0.000008(  33)
   4  Cl        0.000001(   4)     -0.000002(  19)      0.000000(  34)
   5  Cl        0.000001(   5)      0.000004(  20)     -0.000002(  35)
   6  Cl        0.000001(   6)     -0.000008(  21)     -0.000010(  36)
   7  Cl        0.000004(   7)      0.000000(  22)     -0.000004(  37)
   8  Cl        0.000000(   8)     -0.000003(  23)      0.000002(  38)
   9  Cl       -0.000010(   9)     -0.000005(  24)      0.000000(  39)
  10  C        -0.000094(  10)     -0.000029(  25)      0.000011(  40)
  11  H         0.000019(  11)      0.000007(  26)      0.000029(  41)
  12  H         0.000024(  12)      0.000011(  27)     -0.000040(  42)
  13  C         0.000055(  13)     -0.000007(  28)      0.000010(  43)
  14  H        -0.000007(  14)      0.000003(  29)     -0.000012(  44)
  15  H         0.000001(  15)     -0.000001(  30)      0.000000(  45)
 ------------------------------------------------------------------------
 Internal  Forces:  Max     0.000093787 RMS     0.000020022

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of   2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
     Eigenvalues ---    0.00001   0.00007   0.00048   0.00085   0.00110
     Eigenvalues ---    0.00110   0.00663   0.00883   0.00977   0.01361
     Eigenvalues ---    0.01462   0.01769   0.02512   0.02657   0.02770
     Eigenvalues ---    0.02836   0.03060   0.03576   0.05189   0.05921
     Eigenvalues ---    0.07163   0.07280   0.09489   0.10739   0.13080
     Eigenvalues ---    0.13926   0.15860   0.17506   0.20082   0.20743
     Eigenvalues ---    0.21274   0.21282   0.21986   0.26571   0.29460
     Eigenvalues ---    0.57765   0.81796   0.99310   1.14139
 Angle between quadratic step and forces=  88.87 degrees.
 Linear search not attempted -- first point.
 TrRot=  0.000011  0.000004 -0.000246 -0.227783  0.000037  0.227788
 MatCor failed.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -0.01039   0.00000   0.00000   0.00003   0.00005  -0.01035
    Y1       -1.67392   0.00002   0.00000   0.00002   0.00003  -1.67389
    Z1       -0.00038   0.00000   0.00000   0.00075   0.00049   0.00011
    X2        3.58179  -0.00001   0.00000   0.00003   0.00004   3.58183
    Y2        0.96981  -0.00001   0.00000  -0.00007  -0.00005   0.96976
    Z2       -0.00019   0.00001   0.00000   0.00006  -0.00031  -0.00049
    X3       -3.66682   0.00002   0.00000   0.00019   0.00019  -3.66663
    Y3        0.87494   0.00002   0.00000   0.00015   0.00014   0.87508
    Z3       -0.00019   0.00001   0.00000  -0.00062  -0.00073  -0.00092
    X4        6.18659   0.00000   0.00000   0.00308   0.00321   6.18979
    Y4        0.22072   0.00000   0.00000  -0.00293  -0.00292   0.21780
    Z4        3.27849   0.00000   0.00000  -0.00297  -0.00343   3.27506
    X5        3.57309   0.00000   0.00000  -0.00025  -0.00026   3.57283
    Y5        5.23945   0.00000   0.00000  -0.00002   0.00000   5.23946
    Z5       -0.00775   0.00000   0.00000   0.00398   0.00365  -0.00410
    X6       -4.30858   0.00000   0.00000  -0.00149  -0.00137  -4.30995
    Y6        3.49240  -0.00001   0.00000  -0.00001  -0.00006   3.49235
    Z6        3.28340  -0.00001   0.00000  -0.00100  -0.00106   3.28234
    X7        6.19566   0.00000   0.00000  -0.00285  -0.00295   6.19270
    Y7        0.20919   0.00000   0.00000   0.00314   0.00320   0.21239
    Z7       -3.26904   0.00000   0.00000  -0.00302  -0.00348  -3.27252
    X8       -4.31236   0.00000   0.00000   0.00151   0.00139  -4.31097
    Y8        3.48749   0.00000   0.00000  -0.00002   0.00000   3.48748
    Z8       -3.28680   0.00000   0.00000  -0.00096  -0.00102  -3.28782
    X9       -7.36955  -0.00001   0.00000   0.00016   0.00017  -7.36938
    Y9       -1.24627  -0.00001   0.00000  -0.00010  -0.00013  -1.24640
    Z9        0.00359   0.00000   0.00000  -0.00233  -0.00233   0.00126
   X10       -1.17787  -0.00009   0.00000  -0.00018  -0.00015  -1.17801
   Y10       -5.65633  -0.00003   0.00000  -0.00006  -0.00006  -5.65639
   Z10        0.00038   0.00001   0.00000   0.00133   0.00108   0.00146
   X11       -2.20399   0.00002   0.00000   0.00030   0.00028  -2.20371
   Y11       -6.03049   0.00001   0.00000  -0.00034  -0.00033  -6.03082
   Z11       -1.74176   0.00003   0.00000   0.00123   0.00101  -1.74075
   X12       -2.20323   0.00002   0.00000  -0.00052  -0.00042  -2.20365
   Y12       -6.03012   0.00001   0.00000   0.00049   0.00047  -6.02965
   Z12        1.74308  -0.00004   0.00000   0.00110   0.00088   1.74396
   X13        1.50762   0.00005   0.00000  -0.00008  -0.00004   1.50758
   Y13       -5.54786  -0.00001   0.00000  -0.00011  -0.00010  -5.54796
   Z13       -0.00019   0.00001   0.00000   0.00192   0.00157   0.00138
   X14        2.55888  -0.00001   0.00000  -0.00051  -0.00041   2.55846
   Y14       -5.83661   0.00000   0.00000   0.00036   0.00036  -5.83624
   Z14        1.74346  -0.00001   0.00000   0.00221   0.00183   1.74529
   X15        2.55812   0.00000   0.00000   0.00031   0.00028   2.55840
   Y15       -5.83680   0.00000   0.00000  -0.00059  -0.00056  -5.83736
   Z15       -1.74422   0.00000   0.00000   0.00222   0.00184  -1.74238
         Item               Value     Threshold  Converged?
 Maximum Force            0.000094     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.003652     0.001800     NO 
 RMS     Displacement     0.001498     0.001200     NO 
 Predicted change in Energy=-1.309873D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1|UNPC-UNK|Freq|RB3LYP|LANL2DZ|C2H4Cl6P2Pt1|PCUSER|08-Feb-2011|0||# 
 freq b3lyp/lanl2dz pop=nbo geom=connectivity int=ultrafine scf=conver=
 9||Title Card Required||0,1|Pt,-0.0055,-0.8858,-0.0002|P,1.8954,0.5132
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 726,-0.0041|Cl,-2.28,1.8481,1.7375|Cl,3.2786,0.1107,-1.7299|Cl,-2.282,
 1.8455,-1.7393|Cl,-3.8998,-0.6595,0.0019|C,-0.6233,-2.9932,0.0002|H,-1
 .1663,-3.1912,-0.9217|H,-1.1659,-3.191,0.9224|C,0.7978,-2.9358,-0.0001
 |H,1.3541,-3.0886,0.9226|H,1.3537,-3.0887,-0.923||Version=IA32W-G03Rev
 E.01|State=1-A|HF=-300.5103047|RMSD=1.546e-010|RMSF=2.002e-005|ZeroPoi
 nt=0.0636666|Thermal=0.0824971|Dipole=-0.0179442,-1.7294414,-0.0003283
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 50622,149.2466882|PG=C01 [X(C2H4Cl6P2Pt1)]|NImag=0||0.11093058,-0.0027
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 BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME.
     -- E.P.WHIPPLE
 Job cpu time:  0 days  0 hours 26 minutes  5.0 seconds.
 File lengths (MBytes):  RWF=     40 Int=      0 D2E=      0 Chk=      5 Scr=      1
 Normal termination of Gaussian 03 at Tue Feb 08 14:31:52 2011.