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2.0 2 s' s' 0.0000 0.0000
2.0 2 s' si -0.3172 0.3172
2.0 2 s' sp 0.0000 0.0000
2.2 9 si si 0.0000 0.0000
2.0 2 si si 0.0000 0.0000
2.0 2 si sp 0.3172 -0.3172
2.0 2 sp sp 0.0000 0.0000
#quadratic_bond cff91_auto
> E = K2 * (R - R0)^2
!Ver Ref I J R0 K2
!--- --- ----- ----- ------- --------
2.0 2 br_ br_ 2.2900 175.6329
2.0 2 br_ c'_ 1.8750 228.2808
2.0 2 br_ c3m_ 1.9200 223.6000
2.0 2 br_ c4m_ 1.9200 223.6000
2.0 2 br_ c=_ 1.8800 253.7008
2.0 3 br_ c=_1 1.8800 253.7008
2.0 3 br_ c=_2 1.8800 253.7008
2.0 3 br_ c=_3 1.8800 253.7008
2.0 2 br_ c_ 1.9200 223.6000
2.0 2 br_ cl_ 2.1320 209.1876
2.0 2 br_ cp_ 1.9200 223.6000
2.0 2 br_ ct_ 1.8250 268.8528
2.0 2 br_ f_ 1.7950 193.5000
2.0 2 br_ h_ 1.5080 314.1728
2.0 2 br_ i_ 2.4660 165.6156
2.0 2 br_ n+_ 1.8370 196.5940
2.0 2 br_ n3m_ 1.8370 203.8340
2.0 2 br_ n4m_ 1.8370 203.8340
2.0 2 br_ n=_ 1.8100 259.1980
2.0 3 br_ n=_1 1.8100 259.1980
2.0 3 br_ n=_2 1.8100 259.1980
2.0 3 br_ n=_3 1.8100 259.1980
2.0 2 br_ n_ 1.8100 206.3980
2.0 2 br_ na_ 1.8370 203.8340
2.0 2 br_ np_ 1.8100 259.1980
2.0 2 br_ o'_ 1.7550 233.2954
2.0 2 br_ o_ 1.7980 284.7988
2.0 2 br_ op_ 1.7550 260.8954
2.0 2 br_ p_ 2.1800 183.1472
2.0 2 br_ s'_ 2.1450 187.6017
2.0 2 br_ s3e_ 2.1750 187.8836
2.0 2 br_ s4e_ 2.1750 187.8836
2.0 2 br_ s_ 2.1750 187.8836
2.0 2 br_ si_ 2.2350 180.2320
2.0 2 br_ sp_ 2.1450 172.8017
2.0 2 c'_ c'_ 1.5000 266.4000
2.0 2 c'_ c3m_ 1.5200 283.0924
2.0 2 c'_ c4m_ 1.5200 283.0924
2.0 2 c'_ c=_ 1.5000 322.8000
2.0 3 c'_ c=_1 1.5000 322.8000
2.0 3 c'_ c=_2 1.5000 322.8000
2.0 3 c'_ c=_3 1.5000 322.8000
2.0 2 c'_ c_ 1.5200 283.0924
2.0 2 c'_ cl_ 1.7270 249.8588
2.0 2 c'_ cp_ 1.5000 284.3316
2.0 2 c'_ ct_ 1.4200 311.1492
2.0 2 c'_ f_ 1.3900 217.7092
2.0 2 c'_ h_ 1.1050 340.6175
2.0 2 c'_ i_ 2.0610 208.6024
2.0 2 c'_ n3m_ 1.4460 272.0000
2.0 2 c'_ n4m_ 1.4000 332.0000
2.0 2 c'_ n=_ 1.4050 296.2996
2.0 3 c'_ n=_1 1.4050 296.2996
2.0 3 c'_ n=_2 1.4050 296.2996
2.0 3 c'_ n=_3 1.4050 296.2996
2.0 2 c'_ n_ 1.3600 388.0000
2.0 2 c'_ np_ 1.4050 296.2996
2.0 2 c'_ o'_ 1.2200 615.3220
2.0 2 c'_ o-_ 1.2500 572.8860
2.0 2 c'_ o_ 1.3400 400.0000
2.0 2 c'_ op_ 1.3500 294.1008
2.0 2 c'_ p_ 1.7200 241.3820
2.0 2 c'_ s'_ 1.6110 510.2775
2.0 2 c'_ s-_ 1.6800 280.3060
2.0 2 c'_ s3e_ 1.7700 175.0035
2.0 2 c'_ s4e_ 1.7700 175.0035
2.0 2 c'_ s_ 1.7700 175.0035
2.0 2 c'_ si_ 1.8300 239.3552
2.0 2 c'_ sp_ 1.7400 215.3532
2.0 2 c3m_ c3m_ 1.5100 322.7158
2.0 2 c3m_ c4m_ 1.5260 322.7158
2.0 2 c3m_ c=_ 1.5000 322.8000
2.0 3 c3m_ c=_1 1.5000 322.8000
2.0 3 c3m_ c=_2 1.5000 322.8000
2.0 3 c3m_ c=_3 1.5000 322.8000
2.0 2 c3m_ c_ 1.5260 322.7158
2.0 2 c3m_ cl_ 1.7610 314.0000
2.0 2 c3m_ cp_ 1.5100 283.0924
2.0 2 c3m_ ct_ 1.4000 340.0000
2.0 2 c3m_ f_ 1.3630 496.0000
2.0 2 c3m_ h_ 1.1050 340.6175
2.0 2 c3m_ i_ 2.1200 200.0000
2.0 2 c3m_ n+_ 1.4620 270.8836
2.0 2 c3m_ n3m_ 1.4850 356.5988
2.0 2 c3m_ n4m_ 1.4700 356.5988
2.0 2 c3m_ n=_ 1.4750 336.8000
2.0 3 c3m_ n=_1 1.4750 336.8000
2.0 3 c3m_ n=_2 1.4750 336.8000
2.0 3 c3m_ n=_3 1.4750 336.8000
2.0 2 c3m_ n_ 1.4600 377.5752
2.0 2 c3m_ na_ 1.4700 356.5988
2.0 2 c3m_ np_ 1.4750 336.8000
2.0 2 c3m_ o'_ 1.3800 318.9484
2.0 2 c3m_ o3e_ 1.4340 273.2000
2.0 2 c3m_ o4e_ 1.4250 273.2000
2.0 2 c3m_ o_ 1.4250 273.2000
2.0 2 c3m_ op_ 1.3800 346.5484
2.0 2 c3m_ p_ 1.7500 249.1344
2.0 2 c3m_ s'_ 1.7700 257.3324
2.0 2 c3m_ s3e_ 1.8000 228.0000
2.0 2 c3m_ s4e_ 1.8000 228.0000
2.0 2 c3m_ s_ 1.8000 228.0000
2.0 2 c3m_ si_ 1.8090 238.0000
2.0 2 c3m_ sp_ 1.7700 242.5324
2.0 2 c4m_ c4m_ 1.5520 322.7158
2.0 2 c4m_ c=_ 1.5000 322.8000
2.0 3 c4m_ c=_1 1.5000 322.8000
2.0 3 c4m_ c=_2 1.5000 322.8000
2.0 3 c4m_ c=_3 1.5000 322.8000
2.0 2 c4m_ c_ 1.5260 322.7158
2.0 2 c4m_ cl_ 1.7610 314.0000
2.0 2 c4m_ cp_ 1.5100 283.0924
2.0 2 c4m_ ct_ 1.4000 340.0000
2.0 2 c4m_ f_ 1.3630 496.0000
2.0 2 c4m_ h_ 1.1050 340.6175
2.0 2 c4m_ i_ 2.1200 200.0000
2.0 2 c4m_ n+_ 1.4620 270.8836
2.0 2 c4m_ n3m_ 1.4700 356.5988
2.0 2 c4m_ n4m_ 1.4670 356.5988
2.0 2 c4m_ n=_ 1.4750 336.8000
2.0 3 c4m_ n=_1 1.4750 336.8000
2.0 3 c4m_ n=_2 1.4750 336.8000
2.0 3 c4m_ n=_3 1.4750 336.8000
2.0 2 c4m_ n_ 1.4600 377.5752
2.0 2 c4m_ na_ 1.4700 356.5988
2.0 2 c4m_ np_ 1.4750 336.8000
2.0 2 c4m_ o'_ 1.3800 318.9484
2.0 2 c4m_ o3e_ 1.4250 273.2000
2.0 2 c4m_ o4e_ 1.4462 273.2000
2.0 2 c4m_ o_ 1.4250 273.2000
2.0 2 c4m_ op_ 1.3800 346.5484
2.0 2 c4m_ p_ 1.7500 249.1344
2.0 2 c4m_ s'_ 1.7700 257.3324
2.0 2 c4m_ s3e_ 1.8000 228.0000
2.0 2 c4m_ s4e_ 1.8470 228.0000
2.0 2 c4m_ s_ 1.8000 228.0000
2.0 2 c4m_ si_ 1.8090 238.0000
2.0 2 c4m_ sp_ 1.7700 242.5324
2.0 2 c=_ c=_ 1.3300 655.2000
2.0 2 c=_ c_ 1.5000 322.8000
2.0 2 c=_ cl_ 1.7320 278.5132
2.0 2 c=_ cp_ 1.5000 322.8000
2.0 2 c=_ ct_ 1.4250 337.6424
2.0 2 c=_ f_ 1.3950 285.1320
2.0 2 c=_ h_ 1.0900 361.6000
2.0 2 c=_ i_ 2.0660 233.4432
2.0 2 c=_ n3m_ 1.4370 273.7168
2.0 2 c=_ n4m_ 1.4370 273.7168
2.0 2 c=_ n=_ 1.2600 560.0000
2.0 2 c=_ n_ 1.4100 279.0740
2.0 2 c=_ na_ 1.4370 273.7168
2.0 2 c=_ np_ 1.4100 331.8740
2.0 2 c=_ o'_ 1.3550 312.9116
2.0 2 c=_ o_ 1.3680 355.1988
2.0 2 c=_ op_ 1.3550 340.5116
2.0 2 c=_ p_ 1.7250 250.9988
2.0 2 c=_ s'_ 1.7450 255.7880
2.0 2 c=_ s3e_ 1.7750 254.9440
2.0 2 c=_ s4e_ 1.7750 254.9440
2.0 2 c=_ s_ 1.7750 254.9440
2.0 2 c=_ si_ 1.8350 241.0424
2.0 2 c=_ sp_ 1.7450 240.9880
2.0 3 c=_1 c=_1 1.4800 320.0000
2.0 3 c=_1 c=_2 1.4800 320.0000
2.0 3 c=_1 c=_3 1.3300 655.2000
2.0 3 c=_1 c_ 1.5000 322.8000
2.0 3 c=_1 cl_ 1.7320 278.5132
2.0 3 c=_1 cp_ 1.5000 322.8000
2.0 3 c=_1 ct_ 1.4250 337.6424
2.0 3 c=_1 f_ 1.3950 285.1320
2.0 3 c=_1 h_ 1.0900 361.6000
2.0 3 c=_1 i_ 2.0660 233.4432
2.0 3 c=_1 n3m_ 1.4370 273.7168
2.0 3 c=_1 n4m_ 1.4370 273.7168
2.0 3 c=_1 n=_1 1.4100 331.8740
2.0 3 c=_1 n=_2 1.4100 331.8740
2.0 3 c=_1 n=_3 1.2600 560.0000
2.0 3 c=_1 n_ 1.4100 279.0740
2.0 3 c=_1 na_ 1.4370 273.7168
2.0 3 c=_1 np_ 1.4100 331.8740
2.0 3 c=_1 o'_ 1.3550 312.9116
2.0 3 c=_1 o_ 1.3680 355.1988
2.0 3 c=_1 op_ 1.3550 340.5116
2.0 3 c=_1 p_ 1.7250 250.9988
2.0 3 c=_1 s'_ 1.7450 255.7880
2.0 3 c=_1 s3e_ 1.7750 254.9440
2.0 3 c=_1 s4e_ 1.7750 254.9440
2.0 3 c=_1 s_ 1.7750 254.9440
2.0 3 c=_1 si_ 1.8350 241.0424
2.0 3 c=_1 sp_ 1.7450 240.9880
2.0 3 c=_2 c=_2 1.4100 480.0000
2.0 3 c=_2 c=_3 1.4800 320.0000
2.0 3 c=_2 c_ 1.5000 322.8000
2.0 3 c=_2 cl_ 1.7320 278.5132
2.0 3 c=_2 cp_ 1.5000 322.8000
2.0 3 c=_2 ct_ 1.4250 337.6424
2.0 3 c=_2 f_ 1.3950 285.1320
2.0 3 c=_2 h_ 1.0900 361.6000
2.0 3 c=_2 i_ 2.0660 233.4432
2.0 3 c=_2 n3m_ 1.4370 273.7168
2.0 3 c=_2 n4m_ 1.4370 273.7168
2.0 3 c=_2 n=_1 1.4100 331.8740
2.0 3 c=_2 n=_2 1.3430 493.5268
2.0 3 c=_2 n=_3 1.4100 331.8740
2.0 3 c=_2 n_ 1.4100 279.0740
2.0 3 c=_2 na_ 1.4370 273.7168
2.0 3 c=_2 np_ 1.4100 331.8740
2.0 3 c=_2 o'_ 1.3550 312.9116
2.0 3 c=_2 o_ 1.3680 355.1988
2.0 3 c=_2 op_ 1.3550 340.5116
2.0 3 c=_2 p_ 1.7250 250.9988
2.0 3 c=_2 s'_ 1.7450 255.7880
2.0 3 c=_2 s3e_ 1.7750 254.9440
2.0 3 c=_2 s4e_ 1.7750 254.9440
2.0 3 c=_2 s_ 1.7750 254.9440
2.0 3 c=_2 si_ 1.8350 241.0424
2.0 3 c=_2 sp_ 1.7450 240.9880
2.0 3 c=_3 c=_3 1.3300 655.2000
2.0 3 c=_3 c_ 1.5000 322.8000
2.0 3 c=_3 cl_ 1.7320 278.5132
2.0 3 c=_3 cp_ 1.5000 322.8000
2.0 3 c=_3 ct_ 1.4250 337.6424
2.0 3 c=_3 f_ 1.3950 285.1320
2.0 3 c=_3 h_ 1.0900 361.6000
2.0 3 c=_3 i_ 2.0660 233.4432
2.0 3 c=_3 n3m_ 1.4370 273.7168
2.0 3 c=_3 n4m_ 1.4370 273.7168
2.0 3 c=_3 n=_1 1.2600 560.0000
2.0 3 c=_3 n=_2 1.4100 331.8740
2.0 3 c=_3 n=_3 1.2600 560.0000
2.0 3 c=_3 n_ 1.4100 279.0740
2.0 3 c=_3 na_ 1.4370 273.7168
2.0 3 c=_3 np_ 1.4100 331.8740
2.0 3 c=_3 o'_ 1.3550 312.9116
2.0 3 c=_3 o_ 1.3680 355.1988
2.0 3 c=_3 op_ 1.3550 340.5116
2.0 3 c=_3 p_ 1.7250 250.9988
2.0 3 c=_3 s'_ 1.7450 255.7880
2.0 3 c=_3 s3e_ 1.7750 254.9440
2.0 3 c=_3 s4e_ 1.7750 254.9440
2.0 3 c=_3 s_ 1.7750 254.9440
2.0 3 c=_3 si_ 1.8350 241.0424
2.0 3 c=_3 sp_ 1.7450 240.9880
2.0 2 c_ c_ 1.5260 322.7158
2.0 2 c_ cl_ 1.7610 314.0000
2.0 2 c_ cp_ 1.5100 283.0924
2.0 2 c_ ct_ 1.4000 340.0000
2.0 2 c_ f_ 1.3630 496.0000
2.0 2 c_ h_ 1.1050 340.6175
2.0 2 c_ i_ 2.1200 200.0000
2.0 2 c_ n+_ 1.4620 270.8836
2.0 2 c_ n3m_ 1.4700 356.5988
2.0 2 c_ n4m_ 1.4700 356.5988
2.0 2 c_ n=_ 1.4750 336.8000
2.0 3 c_ n=_1 1.4750 336.8000
2.0 3 c_ n=_2 1.4750 336.8000
2.0 3 c_ n=_3 1.4750 336.8000
2.0 2 c_ n_ 1.4600 377.5752
2.0 2 c_ na_ 1.4700 356.5988
2.0 2 c_ np_ 1.4750 336.8000
2.0 2 c_ o'_ 1.3800 318.9484
2.0 2 c_ o_ 1.4250 273.2000
2.0 2 c_ op_ 1.3800 346.5484
2.0 2 c_ p_ 1.7500 249.1344
2.0 2 c_ s'_ 1.7700 257.3324
2.0 2 c_ s_ 1.8000 228.0000
2.0 2 c_ si_ 1.8090 238.0000
2.0 2 c_ sp_ 1.7700 242.5324
2.0 2 ci_ ci_ 1.3900 280.0000
2.0 2 ci_ h_ 1.0800 363.4164
2.0 2 ci_ ni_ 1.3800 320.0000
2.0 2 cl_ cl_ 1.9880 236.5339
2.0 2 cl_ cp_ 1.7610 314.0000
2.0 2 cl_ ct_ 1.6770 292.1952
2.0 2 cl_ f_ 1.6470 207.1180
2.0 2 cl_ h_ 1.3600 345.9024
2.0 2 cl_ i_ 2.3180 189.3396
2.0 2 cl_ n+_ 1.6890 217.7248
2.0 2 cl_ n3m_ 1.6890 226.4260
2.0 2 cl_ n4m_ 1.6890 226.4260
2.0 2 cl_ n=_ 1.6620 280.3604
2.0 3 cl_ n=_1 1.6620 280.3604
2.0 3 cl_ n=_2 1.6620 280.3604
2.0 3 cl_ n=_3 1.6620 280.3604
2.0 2 cl_ n_ 1.6620 227.5604
2.0 2 cl_ na_ 1.6890 226.4260
2.0 2 cl_ np_ 1.6620 280.3604
2.0 2 cl_ o'_ 1.6070 251.7939
2.0 2 cl_ o_ 1.6500 307.0632
2.0 2 cl_ op_ 1.6070 279.3939
2.0 2 cl_ p_ 2.0430 208.8228
2.0 2 cl_ s'_ 1.9970 211.1368
2.0 2 cl_ s3e_ 2.0270 212.0812
2.0 2 cl_ s4e_ 2.0270 212.0812
2.0 2 cl_ s_ 2.0270 212.0812
2.0 2 cl_ si_ 2.0870 207.9748
2.0 2 cl_ sp_ 1.9970 196.3368
2.0 2 cp_ cp_ 1.3900 480.0000
2.0 2 cp_ ct_ 1.4000 321.6716
2.0 2 cp_ f_ 1.3630 496.0000
2.0 2 cp_ h_ 1.0800 363.4164
2.0 2 cp_ i_ 2.0410 217.4512
2.0 2 cp_ n+_ 1.4120 251.3344
2.0 2 cp_ n3m_ 1.4200 280.0000
2.0 2 cp_ n4m_ 1.4200 280.0000
2.0 2 cp_ n=_ 1.3850 316.0380
2.0 3 cp_ n=_1 1.3850 316.0380
2.0 3 cp_ n=_2 1.3850 316.0380
2.0 3 cp_ n=_3 1.3850 316.0380
2.0 2 cp_ n_ 1.4200 280.0000
2.0 2 cp_ na_ 1.4120 257.7752
2.0 2 cp_ np_ 1.3500 440.0000
2.0 2 cp_ o'_ 1.3300 297.4852
2.0 2 cp_ o_ 1.3700 384.0000
2.0 2 cp_ op_ 1.3700 420.0000
2.0 2 cp_ p_ 1.7000 235.0428
2.0 2 cp_ s'_ 1.7200 239.8024
2.0 2 cp_ s3e 1.7300 228.0000
2.0 2 cp_ s4e 1.7300 228.0000
2.0 2 cp_ s_ 1.7300 228.0000
2.0 2 cp_ si_ 1.8100 225.1676
2.0 2 cp_ sp_ 1.7106 320.0000
2.0 2 cr_ n=_ 1.2600 560.0000
2.0 3 cr_ n=_1 1.2600 560.0000
2.0 3 cr_ n=_2 1.2600 560.0000
2.0 3 cr_ n=_3 1.2600 560.0000
2.0 2 cr_ n_ 1.3200 388.0000
2.0 2 ct_ ct_ 1.2040 800.0000
2.0 2 ct_ f_ 1.3400 278.3932
2.0 2 ct_ h_ 1.0530 316.9016
2.0 2 ct_ i_ 2.0110 248.9268
2.0 2 ct_ n+_ 1.3820 278.3768
2.0 2 ct_ n3m_ 1.3820 286.8096
2.0 2 ct_ n4m_ 1.3820 286.8096
2.0 2 ct_ n=_ 1.3550 342.2448
2.0 3 ct_ n=_1 1.3550 342.2448
2.0 3 ct_ n=_2 1.3550 342.2448
2.0 3 ct_ n=_3 1.3550 342.2448
2.0 2 ct_ n_ 1.3550 289.4448
2.0 2 ct_ na_ 1.3820 286.8096
2.0 2 ct_ nt_ 1.1580 880.0000
2.0 2 ct_ o'_ 1.3000 318.8680
2.0 2 ct_ o_ 1.3130 367.8164
2.0 2 ct_ op_ 1.3000 346.4680
2.0 2 ct_ p_ 1.6700 273.4668
2.0 2 ct_ s'_ 1.6900 270.8344
2.0 2 ct_ s3e_ 1.7200 271.4328
2.0 2 ct_ s4e_ 1.7200 271.4328
2.0 2 ct_ s_ 1.7200 271.4328
2.0 2 ct_ si_ 1.7800 267.2964
2.0 2 ct_ sp_ 1.6900 256.0344
2.0 2 d_ d_ 0.7416 398.2392
2.0 2 f_ f_ 1.4170 259.0683
2.0 2 f_ h_ 1.0230 520.7304
2.0 2 f_ i_ 1.9810 174.1664
2.0 2 f_ n+_ 1.3520 178.0372
2.0 2 f_ n3m_ 1.3520 200.9852
2.0 2 f_ n4m_ 1.3520 200.9852
2.0 2 f_ n=_ 1.3250 242.1856
2.0 3 f_ n=_1 1.3250 242.1856
2.0 3 f_ n=_2 1.3250 242.1856
2.0 3 f_ n=_3 1.3250 242.1856
2.0 2 f_ n_ 1.3250 189.3856
2.0 2 f_ na_ 1.3520 200.9852
2.0 2 f_ np_ 1.3250 242.1856
2.0 2 f_ o'_ 1.2700 204.0505
2.0 2 f_ o_ 1.4180 224.0000
2.0 2 f_ op_ 1.2700 231.6505
2.0 2 f_ p_ 1.5400 230.3664
2.0 2 f_ s'_ 1.6600 195.3021
2.0 2 f_ s3e_ 1.6900 204.8184
2.0 2 f_ s4e_ 1.6900 204.8184
2.0 2 f_ s_ 1.6900 204.8184
2.0 2 f_ si_ 1.5870 297.3400
2.0 2 f_ sp_ 1.6600 180.5021
2.0 2 h_ h_ 0.7461 398.7301
2.0 2 h_ i_ 1.6940 292.0432
2.0 2 h_ n+_ 1.0650 461.1848
2.0 2 h_ n3m_ 1.0260 457.4592
2.0 2 h_ n4m_ 1.0260 457.4592
2.0 2 h_ n=_ 1.0380 551.2061
2.0 3 h_ n=_1 1.0380 551.2061
2.0 3 h_ n=_2 1.0380 551.2061
2.0 3 h_ n=_3 1.0380 551.2061
2.0 2 h_ n_ 1.0260 483.4512
2.0 2 h_ na_ 1.0260 457.4592
2.0 2 h_ np_ 1.0260 483.4512
2.0 2 h_ o'_ 0.9830 458.4610
2.0 2 h_ o_ 0.9600 493.8480
2.0 2 h_ op_ 0.9830 486.0610
2.0 2 h_ p_ 1.4300 224.0000
2.0 2 h_ s'_ 1.3730 316.8138
2.0 2 h_ s3e_ 1.3300 274.1288
2.0 2 h_ s4e_ 1.3300 274.1288
2.0 2 h_ s_ 1.3300 274.1288
2.0 2 h_ si_ 1.4630 288.3168
2.0 2 h_ sp_ 1.3730 236.5449
2.0 2 i_ i_ 2.6620 123.2110
2.0 2 i_ n+_ 2.0230 177.2764
2.0 2 i_ n3m_ 2.0230 184.0104
2.0 2 i_ n4m_ 2.0230 184.0104
2.0 2 i_ n=_ 1.9960 239.4972
2.0 3 i_ n=_1 1.9960 239.4972
2.0 3 i_ n=_2 1.9960 239.4972
2.0 3 i_ n=_3 1.9960 239.4972
2.0 2 i_ n_ 1.9960 186.6972
2.0 2 i_ na_ 2.0230 184.0104
2.0 2 i_ np_ 1.9960 239.4972
2.0 2 i_ o'_ 1.9410 213.2317
2.0 2 i_ o_ 1.9840 264.9868
2.0 2 i_ op_ 1.9410 240.8317
2.0 2 i_ p_ 2.3110 162.7080
2.0 2 i_ s'_ 2.3310 167.6272
2.0 2 i_ s3e_ 2.3610 167.7624
2.0 2 i_ s4e_ 2.3610 167.7624
2.0 2 i_ s_ 2.3610 167.7624
2.0 2 i_ si_ 2.4210 158.9664
2.0 2 i_ sp_ 2.3310 152.8272
2.0 2 n+_ n+_ 1.3940 193.5604
2.0 2 n+_ n3m_ 1.3940 211.1592
2.0 2 n+_ n4m_ 1.3940 211.1592
2.0 2 n+_ n=_ 1.3670 263.4360
2.0 3 n+_ n=_1 1.3670 263.4360
2.0 3 n+_ n=_2 1.3670 263.4360
2.0 3 n+_ n=_3 1.3670 263.4360
2.0 2 n+_ n_ 1.3670 210.6360
2.0 2 n+_ na_ 1.3940 211.1592
2.0 2 n+_ np_ 1.3670 263.4360
2.0 2 n+_ o'_ 1.3120 234.1060
2.0 2 n+_ o_ 1.3250 291.0020
2.0 2 n+_ op_ 1.3120 261.7060
2.0 2 n+_ p_ 1.6820 209.1536
2.0 2 n+_ s'_ 1.7020 198.0952
2.0 2 n+_ s_ 1.7320 200.1168
2.0 2 n+_ si_ 1.7920 206.9412
2.0 2 n+_ sp_ 1.7020 183.2952
2.0 2 n3m_ n3m_ 1.3940 220.8000
2.0 2 n3m_ n4m_ 1.3940 220.8000
2.0 2 n3m_ n=_ 1.3670 274.4968
2.0 3 n3m_ n=_1 1.3670 274.4968
2.0 3 n3m_ n=_2 1.3670 274.4968
2.0 3 n3m_ n=_3 1.3670 274.4968
2.0 2 n3m_ n_ 1.3670 221.6968
2.0 2 n3m_ na_ 1.3940 220.8000
2.0 2 n3m_ np_ 1.3670 274.4968
2.0 2 n3m_ o'_ 1.3120 246.5760
2.0 2 n3m_ o_ 1.3250 301.3500
2.0 2 n3m_ op_ 1.3120 274.1760
2.0 2 n3m_ p_ 1.6820 210.5400
2.0 2 n3m_ s'_ 1.7020 205.7752
2.0 2 n3m_ s3e_ 1.7320 206.9404
2.0 2 n3m_ s4e_ 1.7320 206.9404
2.0 2 n3m_ s_ 1.7320 206.9404
2.0 2 n3m_ si_ 1.7920 204.4236
2.0 2 n3m_ sp_ 1.7020 190.9752
2.0 2 n4m_ n4m_ 1.3940 220.8000
2.0 2 n4m_ n=_ 1.3670 274.4968
2.0 3 n4m_ n=_1 1.3670 274.4968
2.0 3 n4m_ n=_2 1.3670 274.4968
2.0 3 n4m_ n=_3 1.3670 274.4968
2.0 2 n4m_ n_ 1.3670 221.6968
2.0 2 n4m_ na_ 1.3940 220.8000
2.0 2 n4m_ np_ 1.3670 274.4968
2.0 2 n4m_ o'_ 1.3120 246.5760
2.0 2 n4m_ o_ 1.3250 301.3500
2.0 2 n4m_ op_ 1.3120 274.1760
2.0 2 n4m_ p_ 1.6820 210.5400
2.0 2 n4m_ s'_ 1.7020 205.7752
2.0 2 n4m_ s3e_ 1.7320 206.9404
2.0 2 n4m_ s4e_ 1.7320 206.9404
2.0 2 n4m_ s_ 1.7320 206.9404
2.0 2 n4m_ si_ 1.7920 204.4236
2.0 2 n4m_ sp_ 1.7020 190.9752
2.0 2 n=_ n=_ 1.2100 651.2000
2.0 2 n=_ n_ 1.3400 272.8000
2.0 2 n=_ na_ 1.3670 274.4968
2.0 2 n=_ np_ 1.3400 325.6000
2.0 2 n=_ o'_ 1.1600 575.8720
2.0 2 n=_ o_ 1.2980 354.0632
2.0 2 n=_ op_ 1.2850 319.9080
2.0 2 n=_ p_ 1.6550 272.7524
2.0 2 n=_ s'_ 1.5900 489.2400
2.0 2 n=_ s3e_ 1.7050 263.4208
2.0 2 n=_ s4e_ 1.7050 263.4208
2.0 2 n=_ s_ 1.7050 263.4208
2.0 2 n=_ si_ 1.7650 269.6064
2.0 2 n=_ sp_ 1.6750 246.2844
2.0 3 n=_1 n=_1 1.3400 325.6000
2.0 3 n=_1 n=_2 1.3400 325.6000
2.0 3 n=_1 n=_3 1.2100 651.2000
2.0 3 n=_1 n_ 1.3400 272.8000
2.0 3 n=_1 na_ 1.3670 274.4968
2.0 3 n=_1 np_ 1.3400 325.6000
2.0 3 n=_1 o'_ 1.2850 292.3080
2.0 3 n=_1 o_ 1.2980 354.0632
2.0 3 n=_1 op_ 1.2850 319.9080
2.0 3 n=_1 p_ 1.6550 272.7524
2.0 3 n=_1 s'_ 1.6750 261.0844
2.0 3 n=_1 s3e_ 1.7050 263.4208
2.0 3 n=_1 s4e_ 1.7050 263.4208
2.0 3 n=_1 s_ 1.7050 263.4208
2.0 3 n=_1 si_ 1.7650 269.6064
2.0 3 n=_1 sp_ 1.6750 246.2844
2.0 3 n=_2 n=_2 1.2760 488.0000
2.0 2 n=_2 n=_3 1.3400 325.6000
2.0 3 n=_2 n_ 1.3400 272.8000
2.0 3 n=_2 na_ 1.3670 274.4968
2.0 3 n=_2 np_ 1.3400 325.6000
2.0 3 n=_2 o'_ 1.2225 434.0900
2.0 3 n=_2 o_ 1.2980 354.0632
2.0 3 n=_2 op_ 1.2850 319.9080
2.0 3 n=_2 p_ 1.6550 272.7524
2.0 3 n=_2 s'_ 1.6325 375.1624
2.0 3 n=_2 s3e_ 1.7050 263.4208
2.0 3 n=_2 s4e_ 1.7050 263.4208
2.0 3 n=_2 s_ 1.7050 263.4208
2.0 3 n=_2 si_ 1.7650 269.6064
2.0 3 n=_2 sp_ 1.6750 246.2844
2.0 3 n=_3 n=_3 1.2100 651.2000
2.0 3 n=_3 n_ 1.3400 272.8000
2.0 3 n=_3 na_ 1.3670 274.4968
2.0 3 n=_3 np_ 1.3400 325.6000
2.0 3 n=_3 o'_ 1.1600 575.8720
2.0 3 n=_3 o_ 1.2980 354.0632
2.0 3 n=_3 op_ 1.2850 319.9080
2.0 3 n=_3 p_ 1.6550 272.7524
2.0 3 n=_3 s'_ 1.5900 489.2400
2.0 3 n=_3 s3e_ 1.7050 263.4208
2.0 3 n=_3 s4e_ 1.7050 263.4208
2.0 2 n=_3 s_ 1.7050 263.4208
2.0 3 n=_3 si_ 1.7650 269.6064
2.0 2 n=_3 sp_ 1.6750 246.2844
2.0 2 n_ n_ 1.3400 220.0000
2.0 2 n_ na_ 1.3670 221.6968
2.0 2 n_ np_ 1.3400 272.8000
2.0 2 n_ o'_ 1.2850 239.5080
2.0 2 n_ o_ 1.2980 301.2632
2.0 2 n_ op_ 1.2850 267.1080
2.0 2 n_ p_ 1.6550 219.9524
2.0 2 n_ s'_ 1.6750 208.2844
2.0 2 n_ s3e_ 1.7050 210.6208
2.0 2 n_ s4e_ 1.7050 210.6208
2.0 2 n_ s_ 1.7050 210.6208
2.0 2 n_ si_ 1.7650 216.8064
2.0 2 n_ sp_ 1.6750 193.4844
2.0 2 na_ na_ 1.3940 220.8000
2.0 2 na_ np_ 1.3670 274.4968
2.0 2 na_ o'_ 1.3120 246.5760
2.0 2 na_ o_ 1.3250 301.3500
2.0 2 na_ op_ 1.3120 274.1760
2.0 2 na_ p_ 1.6820 210.5400
2.0 2 na_ s'_ 1.7020 205.7752
2.0 2 na_ s3e_ 1.7320 206.9404
2.0 2 na_ s4e_ 1.7320 206.9404
2.0 2 na_ s_ 1.7320 206.9404
2.0 2 na_ si_ 1.7920 204.4236
2.0 2 na_ sp_ 1.7020 190.9752
2.0 2 np_ np_ 1.3400 408.0000
2.0 2 np_ o'_ 1.2850 292.3080
2.0 2 np_ o_ 1.2980 354.0632
2.0 2 np_ op_ 1.2850 319.9080
2.0 2 np_ p_ 1.6550 272.7524
2.0 2 np_ s'_ 1.6750 261.0844
2.0 2 np_ s3e_ 1.7050 263.4208
2.0 2 np_ s4e_ 1.7050 263.4208
2.0 2 np_ s_ 1.7050 263.4208
2.0 2 np_ si_ 1.7650 269.6064
2.0 2 np_ sp_ 1.6750 246.2844
2.0 2 nt_ nt_ 1.0976 1632.4955
2.0 2 nz_ nz_ 1.0976 1632.4955
2.0 2 o'_ o'_ 1.1100 484.8000
2.0 2 o'_ o_ 1.2430 323.1720
2.0 2 o'_ op_ 1.2300 272.4000
2.0 2 o'_ p_ 1.4800 524.0000
2.0 2 o'_ s'_ 1.5400 421.5188
2.0 2 o'_ s3e_ 1.6500 239.5744
2.0 2 o'_ s4e_ 1.6500 239.5744
2.0 2 o'_ s_ 1.5900 360.4188
2.0 2 o'_ si_ 1.6500 454.7464
2.0 2 o'_ sp_ 1.5600 341.2736
2.0 2 o-_ p_ 1.4800 428.0000
2.0 2 o_ o_ 1.2080 833.6868
2.0 2 o_ op_ 1.2430 350.7720
2.0 2 o_ p_ 1.6100 245.2000
4.0 13 o p 1.6100 245.2000
2.0 2 o_ s'_ 1.6330 286.7584
2.0 2 o_ s3e_ 1.6930 288.0848
2.0 2 o_ s4e_ 1.6930 288.0848
2.0 2 o_ s_ 1.6930 288.0848
2.0 2 o_ si_ 1.6650 392.8000
2.0 2 o_ sp_ 1.6330 271.9584
2.0 2 op_ op_ 1.2300 300.0000
2.0 2 op_ p_ 1.6300 286.0904
2.0 2 op_ s'_ 1.6200 262.9744
2.0 2 op_ s3e_ 1.6800 266.7748
2.0 2 op_ s4e_ 1.6800 266.7748
2.0 2 op_ s_ 1.6800 266.7748
2.0 2 op_ si 1.5870 292.2400
2.0 2 op_ sp_ 1.6500 247.8440
2.0 2 p_ p_ 1.9700 176.0000
2.0 2 p_ s'_ 1.9700 255.2524
2.0 2 p_ s-_ 1.9800 210.9800
2.0 2 p_ s3e_ 2.0200 186.8792
2.0 2 p_ s4e_ 2.0200 186.8792
2.0 2 p_ s_ 2.0200 186.8792
2.0 2 p_ si_ 1.9170 168.2072
2.0 2 p_ sp_ 1.9900 175.1796
2.0 2 s'_ s'_ 1.9700 320.0000
2.0 2 s'_ s3e_ 2.0400 189.9260
2.0 2 s'_ s4e_ 2.0400 189.9260
2.0 2 s'_ s_ 2.0400 189.9260
2.0 2 s'_ si_ 2.0800 247.5744
2.0 2 s'_ sp_ 1.9900 240.0000
2.0 2 s3e_ s3e_ 2.0000 180.0000
2.0 2 s3e_ s4e_ 2.0000 180.0000
2.0 2 s3e_ s_ 2.1000 160.0000
2.0 2 s3e_ si_ 2.1300 177.2928
2.0 2 s3e_ sp_ 2.0400 175.1260
2.0 2 s4e_ s4e_ 2.0000 180.0000
2.0 2 s4e_ s_ 2.1000 160.0000
2.0 2 s4e_ si_ 2.1300 177.2928
2.0 2 s4e_ sp_ 2.0400 175.1260
2.0 2 s_ s_ 2.0547 180.0000
2.0 2 s_ si_ 2.1300 177.2928
2.0 2 s_ sp_ 2.0400 175.1260
2.0 2 si_ si_ 2.1900 144.0000
2.0 2 si_ sp_ 2.1000 167.4260
2.0 2 sp_ sp_ 2.0100 160.0000
#quartic_bond cff91
> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
!Ver Ref I J R0 K2 K3 K4
!--- --- ----- ----- ------- -------- -------- --------
3.0 10 az oah 1.6987 330.3950 -600.3590 662.1600
3.0 10 az oas 1.6614 378.8170 -590.1830 419.2000
3.0 10 az ob 2.2643 131.8700 462.6760 650.2020
2.1 8 br c 1.9390 151.1370 0.0000 0.0000
2.1 8 c c 1.5300 299.6700 -501.7700 679.8100
1.0 1 c c 1.5300 299.6700 -501.7700 679.8100
1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200
1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971
1.0 1 c c=1 1.5060 312.3517 -582.1861 339.8971
1.0 1 c c=2 1.5060 312.3517 -582.1861 339.8971
2.1 8 c c_0 1.5140 312.3719 -465.8290 473.8300
1.0 1 c c_1 1.5202 253.7067 -423.0370 396.9000
2.1 8 c cl 1.7900 194.3190 0.0000 0.0000
1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628
2.1 8 c f 1.3900 403.0320 0.0000 0.0000
2.1 8 c h 1.1010 345.0000 -691.8900 844.6000
1.0 1 c h 1.1010 341.0000 -691.8900 844.6000
1.0 1 c n 1.4520 327.1657 -547.8990 526.5000
1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900
1.1 1 c n= 1.4750 336.0000 0.0000 0.0000
1.1 1 c n=1 1.4750 336.0000 0.0000 0.0000
1.1 1 c n=2 1.4750 336.0000 0.0000 0.0000
2.1 7 c n_2 1.4632 319.1593 -586.3243 961.4143
1.0 1 c na 1.4570 365.8052 -699.6368 998.4842
1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300
1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142
2.2 7 c o_2 1.4300 326.7273 -608.5306 689.0333
2.1 6 c o_2 1.4457 326.7273 -608.5306 689.0333
2.0 5 c oz 1.4457 326.7273 -608.5306 689.0333
1.0 1 c s 1.8230 225.2768 -327.7057 488.9722
2.2 9 c si 1.8995 189.6536 -279.4210 307.5135
1.0 4 c sio 1.9073 157.0049 -237.7023 356.0328
1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000
1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500
1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000
1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415
3.1 12 c= c=1 1.3400 543.9900 -1238.2025 1644.0282
1.0 1 c= c=1 1.3521 545.2663 -1005.6330 1225.7415
1.0 1 c= c=2 1.3521 545.2663 -1005.6330 1225.7415
3.1 12 c= c_1 1.4600 270.1200 -433.2519 405.3601
1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621
3.1 12 c= n_2 1.3600 380.8100 -725.2168 805.6459
3.1 12 c=1 c=2 1.4400 304.9700 -519.7458 516.7039
1.0 1 c=1 h 1.0883 365.7679 -725.5404 781.6621
3.1 12 c=2 c=2 1.3400 543.9900 -1238.2025 1644.0282
3.1 12 c=2 c_1 1.4600 270.1200 -433.2519 405.3601
1.0 1 c=2 h 1.0883 365.7679 -725.5404 781.6621
2.1 8 c=2 o= 1.1600 1112.0000 0.0000 0.0000
2.1 8 c=2 s' 1.5526 567.3600 0.0000 0.0000
2.1 8 c_0 cp 1.4890 339.3574 -655.7236 670.2362
2.1 8 c_0 h 1.1220 304.8631 -623.3705 700.2828
2.1 8 c_0 o_1 1.2160 823.7948 -1878.7940 2303.5311
2.1 6 c_1 cp 1.4890 339.3574 -655.7236 670.2362
1.0 1 c_1 h 1.1110 325.5717 -632.1990 726.0003
1.0 1 c_1 n 1.4160 359.1591 -558.4730 1146.3810
2.1 8 c_1 n_2 1.3660 390.6783 -768.3798 923.2418
1.0 1 c_1 o 1.3649 368.7309 -832.4784 1274.0231
2.1 6 c_1 o_1 1.2020 851.1403 -1918.4882 2160.7659
1.0 1 c_1 o_1 1.2195 820.7018 -1875.1000 2303.7600
2.1 6 c_1 o_2 1.3683 367.1481 -794.7908 1055.2319
2.1 7 c_2 n_2 1.3580 440.6783 -828.3798 1423.2418
2.1 7 c_2 o_1 1.2063 854.2903 -1922.3407 2101.6824
2.1 7 c_2 o_2 1.3598 391.3310 -788.5655 1212.3812
3.1 12 cl p= 2.0378 158.7770 -239.1290 210.0844
2.1 8 cp cp 1.4170 470.8361 -627.6179 1327.6345
2.0 5 cp cp 1.3823 476.2720 -869.7532 1281.3640
1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345
2.1 8 cp h 1.0982 372.8251 -803.4526 894.3173
2.0 5 cp h 1.0731 374.9058 -799.8437 899.9151
2.1 7 cp n_2 1.4390 344.0452 -652.1208 1022.2242
1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909
1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671
1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134
1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655
2.1 6 cp o_2 1.4098 387.9119 -715.9186 660.2442
1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090
2.0 5 cp oz 1.3828 387.9119 -715.9186 660.2442
3.1 12 cp p= 1.7886 197.7015 -332.2507 325.7157
2.2 9 cp si 1.8634 233.2433 -276.8692 161.6659
1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498
1.1 2 cr n= 1.2600 560.0000 0.0000 0.0000
1.1 1 cr n=1 1.2600 560.0000 0.0000 0.0000
1.1 1 cr n=2 1.2600 560.0000 0.0000 0.0000
1.1 2 cr nr 1.3200 388.0000 0.0000 0.0000
2.0 5 cz oo 1.1953 854.2903 -1922.3407 2301.6824
2.0 5 cz oz 1.3398 391.3310 -788.5655 1212.3812
1.0 4 f f 1.4200 330.3795 -647.0052 760.1593
1.0 4 f h* 0.9170 695.3795 -1736.0052 2430.1593
3.1 12 f p= 1.5632 379.1441 -882.3835 1197.9185
2.1 8 h h 0.7414 414.0000 0.0000 0.0000
3.1 12 h p= 1.3861 285.2043 -575.6851 677.8456
1.0 1 h s 1.3261 275.1123 -531.3181 562.9630
2.2 9 h si 1.4783 202.7798 -305.3603 280.2685
1.0 4 h sio 1.4802 187.1010 -280.7306 258.8998
1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570
3.1 12 h* n= 1.0025 540.1120 -1500.2952 2431.0081
1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056
1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262
1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647
1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000
1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658
1.2 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200
1.0 4 h* osi 0.9494 540.3633 -1311.8663 2132.4446
1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000
3.0 10 hb ob 0.9513 665.5370 -1616.9700 2259.4700
1.1 2 hi nh 1.0053 463.9230 -1050.8070 1284.7262
2.1 7 hn2 n_2 0.9959 495.8294 -1092.7239 1441.1290
2.1 6 ho2 o_2 0.9520 534.2994 -1287.1937 1889.1396
2.0 5 ho2 oz 0.9520 534.2994 -1287.1937 1889.1396
3.0 10 hoa oah 0.9421 719.2330 -1606.4200 2199.7200
3.0 10 hos osh 0.9457 702.8730 -1531.8700 1814.8300
3.1 12 n p= 1.6580 329.1660 -713.7949 902.9188
3.1 12 n= p= 1.5880 429.1660 -751.4047 767.4308
1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099
1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437
2.1 8 nz nz 1.0977 1652.4000 0.0000 0.0000
3.1 12 o p= 1.6090 333.0981 -726.6232 924.6198
4.0 13 o p 1.6100 245.2000 0.0000 0.0000
2.1 8 o= o= 1.2074 847.4400 0.0000 0.0000
2.1 8 o= s' 1.4308 743.7600 0.0000 0.0000
3.0 10 oas sz 1.5923 392.6680 -1004.4800 3452.8601
3.0 10 ob sz 1.6446 393.6690 -989.8420 1461.9800
3.0 10 osh sz 1.6125 420.0240 -845.6110 1438.6300
1.0 4 osi sio 1.6562 306.1232 -517.3424 673.7067
3.0 10 oss sz 1.6155 325.4430 -943.3640 1454.6700
1.0 1 s s 2.0559 197.6560 -196.1366 644.4103
2.2 9 si si 2.3384 114.2164 -140.4212 80.7084
#quadratic_angle cff91_auto
> E = K2 * (Theta - Theta0)^2
!Ver Ref I J K Theta0 K2
!--- --- ----- ----- ----- -------- -------
2.0 2 * c'_ * 120.0000 65.0000
2.0 2 *1 c'_ si_ 120.0000 34.6000
2.0 2 *2 c'_ h_ 110.0000 55.0000
2.0 2 *3 c'_ f_ 120.0000 99.0000
2.0 2 *4 c'_ s'_ 123.0000 80.0000
2.0 2 *5 c'_ s3e_ 120.0000 40.0000
2.0 2 *5 c'_ s4e_ 120.0000 40.0000
2.0 2 *5 c'_ s_ 120.0000 40.0000
2.0 2 *6 c'_ o'_ 120.0000 68.0000
2.0 2 *7 c'_ o_ 110.0000 122.0000
2.0 2 *8 c'_ n3m_ 120.0000 53.5000
2.0 2 *8 c'_ n4m_ 120.0000 53.5000
2.0 2 *8 c'_ n_ 120.0000 53.5000
2.0 2 *9 c'_ c3m_ 120.0000 40.0000
2.0 2 *9 c'_ c4m_ 120.0000 40.0000
2.0 2 *9 c'_ c_ 120.0000 40.0000
2.0 2 c_ c'_ c_ 115.0000 40.0000
2.0 2 c_ c'_ n3m_ 114.0000 82.0000
2.0 2 c_ c'_ n4m_ 114.0000 82.0000
2.0 2 c_ c'_ n_ 114.0000 82.0000
2.0 2 h_ c'_ h_ 117.0200 26.3900
2.0 2 h_ c'_ o'_ 120.0000 55.0000
2.0 2 n3m_ c'_ o'_ 125.0000 145.0000
2.0 2 n4m_ c'_ o'_ 123.0000 145.0000
2.0 2 n_ c'_ n_ 120.0000 102.0000
2.0 2 n_ c'_ o'_ 123.0000 145.0000
2.0 2 o'_ c'_ o_ 123.0000 145.0000
2.0 2 * c3m_ * 109.5000 60.0000
2.0 2 *1 c3m_ si_ 112.3000 34.6000
2.0 2 *2 c3m_ h_ 109.5000 44.0000
2.0 2 *3 c3m_ f_ 107.8000 95.0000
2.0 2 *4 c3m_ s'_ 109.5000 62.0000
2.0 2 *4 c3m_ s3e_ 109.5000 62.0000
2.0 2 *4 c3m_ s4e_ 109.5000 62.0000
2.0 2 *4 c3m_ s_ 109.5000 62.0000
2.0 2 *5 c3m_ o'_ 109.5000 70.0000
2.0 2 *5 c3m_ o3e_ 109.5000 70.0000
2.0 2 *5 c3m_ o4e_ 109.5000 70.0000
2.0 2 *5 c3m_ o_ 109.5000 70.0000
2.0 2 *6 c3m_ n3m_ 109.5000 50.0000
2.0 2 *6 c3m_ n4m_ 109.5000 50.0000
2.0 2 *6 c3m_ n_ 109.5000 50.0000
2.0 2 *7 c3m_ c3m_ 109.5000 46.0000
2.0 2 *7 c3m_ c4m_ 109.5000 46.0000
2.0 2 *7 c3m_ c_ 109.5000 46.0000
2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000
2.0 2 c3m_ c3m_ n3m_ 60.0000 50.0000
2.0 2 c3m_ c3m_ n_ 112.0000 50.0000
2.0 2 c3m_ c3m_ o3e_ 60.0000 70.0000
2.0 2 c3m_ c3m_ s3e_ 60.0000 62.0000
2.0 2 c4m_ c3m_ n_ 112.0000 50.0000
2.0 2 c_ c3m_ n_ 112.0000 50.0000
2.0 2 f_ c3m_ h_ 107.1000 62.0000
2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000
2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000
2.0 2 * c4m_ * 109.5000 60.0000
2.0 2 *1 c4m_ si_ 112.3000 34.6000
2.0 2 *2 c4m_ h_ 109.5000 44.0000
2.0 2 *3 c4m_ f_ 107.8000 95.0000
2.0 2 *4 c4m_ s'_ 109.5000 62.0000
2.0 2 *4 c4m_ s3e_ 109.5000 62.0000
2.0 2 *4 c4m_ s4e_ 109.5000 62.0000
2.0 2 *4 c4m_ s_ 109.5000 62.0000
2.0 2 *5 c4m_ o'_ 109.5000 70.0000
2.0 2 *5 c4m_ o3e_ 109.5000 70.0000
2.0 2 *5 c4m_ o4e_ 109.5000 70.0000
2.0 2 *5 c4m_ o_ 109.5000 70.0000
2.0 2 *6 c4m_ n3m_ 109.5000 50.0000
2.0 2 *6 c4m_ n4m_ 109.5000 50.0000
2.0 2 *6 c4m_ n_ 109.5000 50.0000
2.0 2 *7 c4m_ c3m_ 109.5000 46.0000
2.0 2 *7 c4m_ c4m_ 109.5000 46.0000
2.0 2 *7 c4m_ c_ 109.5000 46.0000
2.0 2 c3m_ c4m_ n_ 112.0000 50.0000
2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000
2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000
2.0 2 c4m_ c4m_ n_ 112.0000 50.0000
2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000
2.0 2 c4m_ c4m_ o_ 121.0000 46.0000
2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000
2.0 2 c_ c4m_ n_ 112.0000 50.0000
2.0 2 f_ c4m_ h_ 107.1000 62.0000
2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000
2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000
2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000
2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000
2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000
2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000
2.0 2 * c=_ * 120.0000 60.0000
2.0 2 *1 c=_ si_ 120.0000 34.6000
2.0 2 *2 c=_ h_ 120.0000 37.5000
2.0 2 *3 c=_ f_ 120.0000 96.0000
2.0 2 *4 c=_ s'_ 120.0000 40.0000
2.0 2 *4 c=_ s3e_ 120.0000 40.0000
2.0 2 *4 c=_ s4e_ 120.0000 40.0000
2.0 2 *4 c=_ s_ 120.0000 40.0000
2.0 2 *5 c=_ o'_ 120.0000 68.0000
2.0 2 *5 c=_ o_ 120.0000 68.0000
2.0 2 *6 c=_ n3m_ 120.0000 90.0000
2.0 2 *6 c=_ n4m_ 120.0000 90.0000
2.0 2 *6 c=_ n_ 120.0000 90.0000
2.0 2 *7 c=_ c3m_ 120.0000 36.2000
2.0 2 *7 c=_ c4m_ 120.0000 36.2000
2.0 2 *7 c=_ c_ 120.0000 36.2000
2.0 2 * c_ * 109.5000 60.0000
2.0 2 *1 c_ si_ 112.3000 34.6000
2.0 2 *2 c_ h_ 109.5000 44.0000
2.0 2 *3 c_ f_ 107.8000 95.0000
2.0 2 *4 c_ s'_ 109.5000 62.0000
2.0 2 *4 c_ s3m_ 109.5000 62.0000
2.0 2 *4 c_ s4m_ 109.5000 62.0000
2.0 2 *4 c_ s_ 109.5000 62.0000
2.0 2 *5 c_ o_ 109.5000 70.0000
2.0 2 *6 c_ n3m_ 109.5000 50.0000
2.0 2 *6 c_ n4m_ 109.5000 50.0000
2.0 2 *6 c_ n_ 109.5000 50.0000
2.0 2 *7 c_ c3m_ 109.5000 46.0000
2.0 2 *7 c_ c4m_ 109.5000 46.0000
2.0 2 *7 c_ c_ 109.5000 46.0000
2.0 2 c3m_ c_ n_ 114.0000 50.0000
2.0 2 c4m_ c_ n_ 114.0000 50.0000
2.0 2 c_ c_ n3m_ 114.0000 50.0000
2.0 2 c_ c_ n4m_ 114.0000 50.0000
2.0 2 c_ c_ n_ 114.0000 50.0000
2.0 2 c_ c_ o_ 110.5000 46.0000
2.0 2 c_ c_ s_ 115.0000 46.0000
2.0 2 f_ c_ h_ 107.1000 62.0000
2.0 2 * cp_ * 120.0000 65.0000
2.0 2 *1 cp_ si_ 120.0000 34.6000
2.0 2 *2 cp_ h_ 120.0000 37.0000
2.0 2 *3 cp_ f_ 120.0000 99.0000
2.0 2 *4 cp_ s'_ 120.0000 60.0000
2.0 2 *4 cp_ s3e_ 120.0000 89.0000
2.0 2 *4 cp_ s4e_ 120.0000 89.0000
2.0 2 *4 cp_ s_ 120.0000 89.0000
2.0 2 *5 cp_ o'_ 120.0000 60.0000
2.0 2 *5 cp_ o_ 120.0000 60.0000
2.0 2 *6 cp_ n3m_ 120.0000 102.0000
2.0 2 *6 cp_ n4m_ 120.0000 102.0000
2.0 2 *6 cp_ n_ 120.0000 102.0000
2.0 2 *7 cp_ c3m_ 120.0000 80.0000
2.0 2 *7 cp_ c4m_ 120.0000 80.0000
2.0 2 *7 cp_ c_ 120.0000 80.0000
2.0 2 c_ cp_ s_ 114.0000 89.0000
2.0 2 * ct_ * 180.0000 200.0000
2.0 2 * n3m_ * 109.0000 80.0000
2.0 2 *1 n3m_ si_ 109.0000 41.6000
2.0 2 *2 n3m_ f_ 109.0000 80.0000
2.0 2 *3 n3m_ h_ 110.0000 41.6000
2.0 2 *4 n3m_ s'_ 114.0000 80.0000
2.0 2 *5 n3m_ s3e_ 109.0000 80.0000
2.0 2 *5 n3m_ s4e_ 109.0000 80.0000
2.0 2 *5 n3m_ s_ 109.0000 80.0000
2.0 2 *6 n3m_ o'_ 114.0000 80.0000
2.0 2 *7 n3m_ o_ 109.0000 80.0000
2.0 2 *8 n3m_ n3m_ 109.0000 80.0000
2.0 2 *8 n3m_ n4m_ 109.0000 80.0000
2.0 2 *8 n3m_ n_ 109.0000 80.0000
2.0 2 *9 n3m_ c_ 114.0000 80.0000
2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000
2.0 2 c3m_ n3m_ c_ 113.0000 80.0000
2.0 2 c3m_ n3m_ h_ 110.0000 41.6000
2.0 2 * n4m_ * 109.0000 80.0000
2.0 2 *1 n4m_ si_ 109.0000 41.6000
2.0 2 *2 n4m_ f_ 109.0000 80.0000
2.0 2 *3 n4m_ h_ 110.0000 41.6000
2.0 2 *4 n4m_ s'_ 114.0000 80.0000
2.0 2 *5 n4m_ s3e_ 109.0000 80.0000
2.0 2 *5 n4m_ s4e_ 109.0000 80.0000
2.0 2 *5 n4m_ s_ 109.0000 80.0000
2.0 2 *6 n4m_ o'_ 114.0000 80.0000
2.0 2 *7 n4m_ o_ 109.0000 80.0000
2.0 2 *8 n4m_ n3m_ 109.0000 80.0000
2.0 2 *8 n4m_ n4m_ 109.0000 80.0000
2.0 2 *8 n4m_ n_ 109.0000 80.0000
2.0 2 *9 n4m_ c_ 110.0000 80.0000
2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000
2.0 2 c4m_ n4m_ h_ 110.0000 41.6000
2.0 2 * n_ * 120.0000 50.0000
2.0 2 *1 n_ si_ 120.0000 35.0000
2.0 2 *2 n_ f_ 120.0000 50.0000
2.0 2 *3 n_ h_ 122.0000 35.0000
2.0 2 *4 n_ s'_ 120.0000 70.0000
2.0 2 *5 n_ s3e_ 120.0000 50.0000
2.0 2 *5 n_ s4e_ 120.0000 50.0000
2.0 2 *5 n_ s_ 120.0000 50.0000
2.0 2 *6 n_ o'_ 120.0000 80.0000
2.0 2 *7 n_ o_ 120.0000 50.0000
2.0 2 *8 n_ n_ 120.0000 50.0000
2.0 2 *9 n_ c3m_ 120.0000 50.0000
2.0 2 *9 n_ c4m_ 120.0000 50.0000
2.0 2 *9 n_ c_ 120.0000 50.0000
2.0 2 * na_ * 109.0000 80.0000
2.0 2 *1 na_ si_ 109.0000 41.6000
2.0 2 *2 na_ f_ 109.0000 80.0000
2.0 2 *3 na_ h_ 110.0000 41.6000
2.0 2 *4 na_ s'_ 114.0000 80.0000
2.0 2 *5 na_ s3e_ 109.0000 80.0000
2.0 2 *5 na_ s4e_ 109.0000 80.0000
2.0 2 *5 na_ s_ 109.0000 80.0000
2.0 2 *6 na_ o'_ 114.0000 80.0000
2.0 2 *7 na_ o_ 109.0000 80.0000
2.0 2 *8 na_ n3m_ 109.0000 80.0000
2.0 2 *8 na_ n4m_ 109.0000 80.0000
2.0 2 *8 na_ n_ 109.0000 80.0000
2.0 2 *9 na_ c3m_ 109.0000 80.0000
2.0 2 *9 na_ c4m_ 109.0000 80.0000
2.0 2 *9 na_ c_ 109.0000 80.0000
2.0 2 * np_ * 120.0000 75.0000
2.0 2 *1 np_ si_ 120.0000 27.5000
2.0 2 *2 np_ f_ 120.0000 75.0000
2.0 2 *3 np_ h_ 120.0000 27.5000
2.0 2 *4 np_ s'_ 120.0000 75.0000
2.0 2 *4 np_ s3e_ 120.0000 75.0000