| Pyridine Opt:
|
Pyridine Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000005 0.000015 YES
RMS Force 0.000002 0.000010 YES
Maximum Displacement 0.000036 0.000060 YES
RMS Displacement 0.000009 0.000040 YES
Predicted change in Energy=-2.849601D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -2.2611 -0.0008 -0.0002 0.0001 2.3260 3.5812
Low frequencies --- 385.8793 420.6352 612.8828
Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000019 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
Predicted change in Energy=-2.910079D-10
Optimization completed.
-- Stationary point found.
|
| Pyridinium Opt:
|
Pyridinium Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000009 0.000060 YES
RMS Displacement 0.000003 0.000040 YES
Predicted change in Energy=-4.873200D-11
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -9.3937 -3.0882 -0.0008 -0.0005 -0.0001 1.1373
Low frequencies --- 391.9001 404.3428 620.2000
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000010 0.001800 YES
RMS Displacement 0.000004 0.001200 YES
Predicted change in Energy=-6.098049D-11
Optimization completed.
-- Stationary point found.
|
| 1,2-dipyradine Opt:
|
1,2-dipyradine Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000007 0.000015 YES
RMS Force 0.000002 0.000010 YES
Maximum Displacement 0.000034 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
Predicted change in Energy=-4.112494D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -3.8598 -3.2903 0.0009 0.0009 0.0010 3.2496
Low frequencies --- 376.0112 376.5800 631.8852
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000038 0.001800 YES
RMS Displacement 0.000013 0.001200 YES
Predicted change in Energy=-3.727447D-10
Optimization completed.
-- Stationary point found.
|
| 1,2-dipyradinium Opt:
|
1,2-dipyradinium Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000012 0.000015 YES
RMS Force 0.000002 0.000010 YES
Maximum Displacement 0.000050 0.000060 YES
RMS Displacement 0.000014 0.000040 YES
Predicted change in Energy=-4.728408D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -5.0723 -2.7255 -2.3594 0.0003 0.0004 0.0008
Low frequencies --- 366.4779 406.6337 631.9548
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000043 0.001800 YES
RMS Displacement 0.000015 0.001200 YES
Predicted change in Energy=-4.503914D-10
Optimization completed.
-- Stationary point found.
|
| 1,3-dipyradine Opt:
|
1,3-dipyradine Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000052 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
Predicted change in Energy=-1.923988D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -6.4768 -2.7853 -0.0011 -0.0008 0.0006 3.6716
Low frequencies --- 353.4253 409.5321 632.3622
Item Value Threshold Converged?
Maximum Force 0.000005 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000026 0.001800 YES
RMS Displacement 0.000007 0.001200 YES
Predicted change in Energy=-1.045212D-10
Optimization completed.
-- Stationary point found.
|
| 1,3-dipyradinium Opt:
|
1,3-dipyradinium Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000003 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000024 0.000060 YES
RMS Displacement 0.000006 0.000040 YES
Predicted change in Energy=-1.095132D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -7.6447 -7.5193 -0.0007 -0.0006 -0.0004 2.7771
Low frequencies --- 327.9685 408.3269 623.0282
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000028 0.001800 YES
RMS Displacement 0.000009 0.001200 YES
Predicted change in Energy=-1.170750D-10
Optimization completed.
-- Stationary point found.
|
| 1,4-dipyradine Opt:
|
1,4-dipyradine Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000007 0.000015 YES
RMS Force 0.000002 0.000010 YES
Maximum Displacement 0.000013 0.000060 YES
RMS Displacement 0.000005 0.000040 YES
Predicted change in Energy=-2.994852D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -4.9773 -0.5653 -0.0005 0.0003 0.0004 5.0012
Low frequencies --- 350.8291 433.6022 607.7337
Item Value Threshold Converged?
Maximum Force 0.000011 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000018 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
Predicted change in Energy=-4.547510D-10
Optimization completed.
-- Stationary point found.
|
| 1,4-dipyradinium Opt:
|
1,4-dipyradinium Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000010 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000027 0.000060 YES
RMS Displacement 0.000007 0.000040 YES
Predicted change in Energy=-4.924172D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -5.6982 -0.0012 -0.0011 0.0007 3.5674 5.4693
Low frequencies --- 361.5733 408.3795 606.5020
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000026 0.001800 YES
RMS Displacement 0.000011 0.001200 YES
Predicted change in Energy=-7.649255D-10
Optimization completed.
-- Stationary point found.
|
| Phosphorine Opt:
|
Phosphorine Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000011 0.000015 YES
RMS Force 0.000002 0.000010 YES
Maximum Displacement 0.000007 0.000060 YES
RMS Displacement 0.000002 0.000040 YES
Predicted change in Energy=-7.730982D-11
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -3.4418 -0.0011 0.0015 0.0020 0.4414 2.2181
Low frequencies --- 302.8042 357.9207 468.7875
Item Value Threshold Converged?
Maximum Force 0.000016 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
Predicted change in Energy=-4.625362D-10
Optimization completed.
-- Stationary point found.
|
| Phosphorinium Opt:
|
Phosphorinium Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000009 0.000015 YES
RMS Force 0.000002 0.000010 YES
Maximum Displacement 0.000010 0.000060 YES
RMS Displacement 0.000003 0.000040 YES
Predicted change in Energy=-6.331069D-11
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -0.0017 0.0007 0.0017 2.5319 5.0274 6.3581
Low frequencies --- 74.6419 355.8847 368.2252
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000007 0.001200 YES
Predicted change in Energy=-2.225775D-10
Optimization completed.
-- Stationary point found.
|
| 1,2-diphosphorine Opt:
|
1,2-diphosphorine Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000031 0.000060 YES
RMS Displacement 0.000008 0.000040 YES
Predicted change in Energy=-1.691065D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -3.4795 0.0019 0.0023 0.0023 3.1221 4.6056
Low frequencies --- 217.5790 281.3054 362.2435
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000042 0.001800 YES
RMS Displacement 0.000011 0.001200 YES
Predicted change in Energy=-1.818362D-10
Optimization completed.
-- Stationary point found.
|
| 1,2-diphosphorinium Opt:
|
1,2-diphosphorinium Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000003 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000046 0.000060 YES
RMS Displacement 0.000010 0.000040 YES
Predicted change in Energy=-1.217113D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -0.0021 -0.0019 0.0011 0.9311 2.3636 2.6150
Low frequencies --- 149.2056 295.4878 358.3441
Item Value Threshold Converged?
Maximum Force 0.000005 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000057 0.001800 YES
RMS Displacement 0.000016 0.001200 YES
Predicted change in Energy=-2.055787D-10
Optimization completed.
-- Stationary point found.
|
| 1,3-diphosphorine Opt:
|
1,3-diphosphorine Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000009 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000051 0.000060 YES
RMS Displacement 0.000015 0.000040 YES
Predicted change in Energy=-7.491503D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- 0.0026 0.0033 0.0037 0.9932 3.8894 6.2750
Low frequencies --- 251.5352 264.6096 412.4394
Item Value Threshold Converged?
Maximum Force 0.000018 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000061 0.001800 YES
RMS Displacement 0.000024 0.001200 YES
Predicted change in Energy=-8.030223D-10
Optimization completed.
-- Stationary point found.
|
| 1,3-diphosphorinium Opt:
|
1,3-diphosphorinium Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000007 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000023 0.000060 YES
RMS Displacement 0.000006 0.000040 YES
Predicted change in Energy=-4.937410D-11
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -1.8399 -0.0041 -0.0038 -0.0014 3.1941 4.6014
Low frequencies --- 204.7582 265.6620 340.7425
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000020 0.001800 YES
RMS Displacement 0.000010 0.001200 YES
Predicted change in Energy=-1.630618D-10
Optimization completed.
-- Stationary point found.
|
| 1,4-diphosphorine Opt:
|
1,4-diphosphorine Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000013 0.000015 YES
RMS Force 0.000003 0.000010 YES
Maximum Displacement 0.000014 0.000060 YES
RMS Displacement 0.000006 0.000040 YES
Predicted change in Energy=-1.430951D-10
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -3.0411 -2.5442 0.0010 0.0022 0.0034 3.6840
Low frequencies --- 222.0324 292.3898 380.3058
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000029 0.001800 YES
RMS Displacement 0.000012 0.001200 YES
Predicted change in Energy=-6.059878D-10
Optimization completed.
-- Stationary point found.
|
| 1,4-diphosphorinium Opt:
|
1,4-diphosphorinium Freq:
|
Item Value Threshold Converged?
Maximum Force 0.000004 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000026 0.000060 YES
RMS Displacement 0.000006 0.000040 YES
Predicted change in Energy=-5.893700D-11
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -126.8019 -0.0016 -0.0010 0.0025 0.4020 5.0768
Low frequencies --- 5.7128 259.1916 307.3198
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000032 0.001800 YES
RMS Displacement 0.000010 0.001200 YES
Predicted change in Energy=-1.027080D-10
Optimization completed.
-- Stationary point found.
|
