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2.0 2 *4 np_ s4e_ 120.0000 75.0000
2.0 2 *4 np_ s_ 120.0000 75.0000
2.0 2 *5 np_ o'_ 120.0000 75.0000
2.0 2 *5 np_ o_ 120.0000 75.0000
2.0 2 *6 np_ n_ 120.0000 75.0000
2.0 2 *7 np_ c3m_ 120.0000 75.0000
2.0 2 *7 np_ c4m_ 120.0000 75.0000
2.0 2 *7 np_ c_ 120.0000 75.0000
2.0 2 * nt_ * 180.0000 50.0000
2.0 2 h_ o*_ h_ 104.5000 50.0000
2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000
2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000
2.0 2 * o_ * 109.5000 60.0000
2.0 2 *1 o_ si_ 124.1000 56.4000
2.0 2 *2 o_ h_ 109.0000 58.5000
2.0 2 *3 o_ f_ 109.5000 60.0000
2.0 2 *4 o_ s'_ 109.5000 60.0000
2.0 2 *4 o_ s3e_ 109.5000 60.0000
2.0 2 *4 o_ s4e_ 109.5000 60.0000
2.0 2 *4 o_ s_ 109.5000 60.0000
2.0 2 *5 o_ o'_ 109.5000 60.0000
2.0 2 *5 o_ o_ 109.5000 60.0000
2.0 2 *6 o_ n3m_ 120.0000 72.0000
2.0 2 *6 o_ n4m_ 120.0010 72.0000
2.0 2 *6 o_ n_ 120.0000 72.0000
2.0 2 *7 o_ c3m_ 109.5000 60.0000
2.0 2 *7 o_ c4m_ 109.5000 60.0000
2.0 2 *7 o_ c_ 109.5000 60.0000
2.0 2 si o_ si_ 149.8000 31.1000
2.0 2 * op_ * 108.0000 75.0000
2.0 2 *1 op_ si_ 106.0000 27.5000
2.0 2 * p_ * 109.5000 45.0000
4.0 13 o p o 109.5000 45.0000
2.0 2 *1 p_ si_ 109.5000 30.0000
2.0 2 *2 p_ h_ 109.5000 45.0000
2.0 2 *3 p_ f_ 109.5000 45.0000
2.0 2 *4 p_ s'_ 120.0000 100.0000
2.0 2 *5 p_ s_ 109.5000 45.0000
2.0 2 *6 p_ o'_ 120.0000 110.0000
2.0 2 *7 p_ o_ 109.5000 45.0000
2.0 2 *8 p_ n_ 109.5000 45.0000
2.0 2 *9 p_ c3m_ 109.5000 45.0000
2.0 2 *9 p_ c4m_ 109.5000 45.0000
2.0 2 *9 p_ c_ 109.5000 45.0000
2.0 2 * s3e_ * 109.5000 75.0000
2.0 2 *1 s3e_ si_ 109.5000 48.0000
2.0 2 *2 s3e_ h_ 112.0000 31.8000
2.0 2 *3 s3e_ f_ 109.5000 75.0000
2.0 2 *4 s3e_ s'_ 109.5000 75.0000
2.0 2 *4 s3e_ s3e_ 103.5000 75.0000
2.0 2 *4 s3e_ s4e_ 103.5000 75.0000
2.0 2 *4 s3e_ s_ 109.5000 75.0000
2.0 2 *5 s3e_ o'_ 113.1000 42.3000
2.0 2 *5 s3e_ o_ 113.1000 42.3000
2.0 2 *6 s3e_ n3m_ 113.1000 42.3000
2.0 2 *6 s3e_ n4m_ 113.1000 42.3000
2.0 2 *6 s3e_ n_ 113.1000 42.3000
2.0 2 *7 s3e_ c3m_ 99.0000 58.0000
2.0 2 *7 s3e_ c4m_ 99.0000 58.0000
2.0 2 *7 s3e_ c_ 99.0000 58.0000
2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000
2.0 2 * s4e_ * 109.5000 75.0000
2.0 2 *1 s4e_ si_ 109.5000 48.0000
2.0 2 *2 s4e_ h_ 112.0000 31.8000
2.0 2 *3 s4e_ f_ 109.5000 75.0000
2.0 2 *4 s4e_ s'_ 109.5000 75.0000
2.0 2 *4 s4e_ s3e_ 103.5000 75.0000
2.0 2 *4 s4e_ s4e_ 103.5000 75.0000
2.0 2 *4 s4e_ s_ 109.5000 75.0000
2.0 2 *5 s4e_ o'_ 113.1000 42.3000
2.0 2 *5 s4e_ o_ 113.1000 42.3000
2.0 2 *6 s4e_ n3m_ 113.1000 42.3000
2.0 2 *6 s4e_ n4m_ 113.1000 42.3000
2.0 2 *6 s4e_ n_ 113.1000 42.3000
2.0 2 *7 s4e_ c3m_ 99.0000 58.0000
2.0 2 *7 s4e_ c4m_ 99.0000 58.0000
2.0 2 *7 s4e_ c_ 99.0000 58.0000
2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000
2.0 2 * s_ * 109.5000 50.0000
2.0 2 *1 s_ si_ 109.5000 48.0000
2.0 2 *2 s_ h_ 112.0000 31.8000
2.0 2 *3 s_ f_ 109.5000 75.0000
2.0 2 *4 s_ s'_ 109.5000 75.0000
2.0 2 *4 s_ s3e_ 103.5000 75.0000
2.0 2 *4 s_ s4e_ 103.5000 75.0000
2.0 2 *4 s_ s_ 103.5000 75.0000
2.0 2 *5 s_ o'_ 113.1000 42.3000
2.0 2 *5 s_ o_ 113.1000 42.3000
2.0 2 *6 s_ n3m_ 113.1000 42.3000
2.0 2 *6 s_ n4m_ 113.1000 42.3000
2.0 2 *6 s_ n_ 113.1000 42.3000
2.0 2 *7 s_ c3m_ 99.0000 58.0000
2.0 2 *7 s_ c4m_ 99.0000 58.0000
2.0 2 *7 s_ c_ 102.0000 58.0000
2.0 2 * si_ * 113.5000 44.4000
2.0 2 *1 si_ si_ 113.4000 33.3000
2.0 2 *2 si_ h_ 112.0000 31.8000
2.0 2 *3 si_ f_ 117.3000 44.1000
2.0 2 *4 si_ s_ 113.1000 42.3000
2.0 2 *5 si_ o_ 113.1000 42.3000
2.0 2 *6 si_ n_ 113.5000 44.4000
2.0 2 *7 si_ c3m_ 113.5000 44.4000
2.0 2 *7 si_ c4m_ 113.5000 44.4000
2.0 2 *7 si_ c_ 113.5000 44.4000
2.0 2 * sp_ * 92.5670 120.0000
2.0 2 *1 sp_ si_ 96.0000 48.0000
2.0 2 *2 sp_ h_ 96.0000 48.0000
2.0 2 *3 sp_ f_ 92.5670 126.5060
2.0 2 *4 sp_ s'_ 92.5670 126.5060
2.0 2 *4 sp_ s_ 92.5670 126.5060
2.0 2 *5 sp_ o'_ 92.5670 126.5060
2.0 2 *5 sp_ o_ 92.5670 126.5060
2.0 2 *6 sp_ n_ 92.5670 126.5060
2.0 2 *7 sp_ c3m_ 92.5670 126.5060
2.0 2 *7 sp_ c4m_ 92.5670 126.5060
2.0 2 *7 sp_ c_ 92.5670 126.5060
#quartic_angle cff91
> Delta = Theta - Theta0
> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
!Ver Ref I J K Theta0 K2 K3 K4
!--- --- ----- ----- ----- -------- -------- -------- --------
3.0 10 oah az oah 119.5540 56.2161 67.5146 75.6704
3.0 10 oah az oas 135.8500 1.5716 -23.2602 24.2341
3.0 10 oah az ob 96.9383 41.2978 -101.1850 180.8230
3.0 10 oas az oas 114.1500 112.9470 -37.6330 22.7467
3.0 10 oas az ob 97.0360 73.0531 -31.9551 5.5982
3.0 10 ob az ob 97.0360 73.0531 -31.9551 5.5982
2.1 8 br c br 109.6985 71.9700 0.0000 0.0000
2.1 8 br c c 109.1026 64.7730 0.0000 0.0000
2.1 8 br c cl 111.6408 71.9700 0.0000 0.0000
2.1 8 br c f 109.1026 71.9700 0.0000 0.0000
2.1 8 br c h 106.9999 46.0608 0.0000 0.0000
1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583
1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271
1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c=1 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c=2 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c_0 108.4000 43.9594 -8.3924 -9.3379
2.1 8 c c c_1 108.5295 51.9747 -9.4851 -10.9985
2.1 8 c c cl 107.0000 61.1745 0.0000 0.0000
1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379
2.1 8 c c f 109.2000 68.3715 0.0000 0.0000
1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290
1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243
1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860
1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000
2.1 7 c c n_2 109.8300 76.8966 -48.7334 18.0162
1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785
1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000
1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838
2.1 6 c c o_2 107.4100 63.3907 -13.4513 1.6650
2.0 5 c c oz 105.4100 63.3907 -13.4513 0.0000
1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687
2.2 9 c c si 112.6700 39.5160 -7.4430 0.0000
1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694
1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045
1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c c=1 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=1 c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=2 c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c_0 c cp 108.4000 43.9594 -8.3924 -9.3379
1.0 1 c_0 c h 107.8594 38.0833 -17.5074 0.0000
1.0 1 c_0 c o 106.1764 74.4143 -12.6018 -48.7850
2.1 8 c_1 c h 107.7336 40.6099 -28.8121 0.0000
1.0 1 c_1 c n 100.5663 52.0966 -5.2642 -10.7045
1.3 1 c_1 c n+ 100.5663 52.0966 -5.2642 -10.7045
2.1 8 cl c cl 111.6408 71.9700 0.0000 0.0000
2.1 8 cl c f 109.1026 71.9700 0.0000 0.0000
2.1 8 cl c h 107.9968 51.0987 0.0000 0.0000
1.5 4 cp c cp 111.0000 44.3234 -9.4454 0.0000
1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000
2.1 8 f c f 109.1026 71.9700 0.0000 0.0000
2.1 8 f c h 108.5010 57.5760 0.0000 0.0000
1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318
1.0 1 h c n 108.9372 57.4010 2.9374 0.0000
1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000
1.1 1 h c n= 107.4989 62.7484 0.0000 0.0000
1.1 1 h c n=1 107.4989 62.7484 0.0000 0.0000
1.1 1 h c n=2 107.4989 62.7484 0.0000 0.0000
2.1 7 h c n_2 108.5330 66.9202 -13.6480 10.3280
1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003
1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000
1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006
2.1 6 h c o_2 107.6880 65.4801 -10.3498 5.8866
2.0 5 h c oz 107.6880 70.4801 -10.3498 0.0000
1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260
2.2 9 h c si 112.0355 28.7721 -13.9523 0.0000
1.0 4 h c sio 111.5360 30.2481 -15.5255 0.0000
1.0 1 s c s 111.5000 27.9677 0.0000 0.0000
1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000
1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820
1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380
1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070
1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906
1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c= c=1 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c= c=2 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781
3.1 12 c= c= c= 117.6000 56.4800 -16.2283 -12.6333
3.1 12 c= c= c_1 121.1000 66.1100 -22.0206 -15.2133
1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215
3.1 12 c= c= n_2 121.0000 55.9100 -18.5471 -12.8549
1.0 1 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215
3.1 12 c_1 c= h 120.3000 35.7000 -11.5062 -8.1591
1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218
3.1 12 h c= n_2 115.7000 38.2900 -10.1050 -8.4480
2.1 8 o- c= o- 180.0000 200.0000 0.0000 0.0000
2.1 8 s' c= s' 180.0000 70.0000 0.0000 0.0000
1.0 1 c c=1 c 121.0100 29.2704 -10.1175 -6.7906
1.0 1 c c=1 c= 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=1 h 117.2700 30.0944 -8.0826 -8.6781
1.0 1 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 h c=1 h 115.4900 29.6363 -12.4853 -6.2218
1.0 1 c c=2 c 121.0100 29.2704 -10.1175 -6.7906
1.0 1 c c=2 c= 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=2 h 117.2700 30.0944 -8.0826 -8.6781
1.0 1 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 h c=2 h 115.4900 29.6363 -12.4853 -6.2218
1.0 1 c c_0 c 110.5884 34.6214 -7.0939 -7.4032
1.0 1 c c_0 cp 110.5884 34.6214 -7.0939 -7.4032
1.0 1 c c_0 h 106.2000 27.4878 -1.9350 14.5545
1.0 1 c c_0 o_1 119.3000 65.1016 -17.9766 0.0000
1.0 1 cp c_0 cp 110.5884 34.6214 -7.0939 -7.4032
1.0 1 cp c_0 h 106.2000 27.4878 -1.9350 14.5545
1.0 1 cp c_0 o_1 119.3000 65.1016 -17.9766 0.0000
1.0 1 h c_0 h 108.6000 40.0764 -6.8139 -8.4349
1.0 1 h c_0 o_1 116.5000 59.6420 -21.9179 0.0000
2.1 8 c c_1 n_2 116.9257 39.4193 -10.9945 -8.7733
2.1 8 c c_1 o_1 123.1451 55.5431 -17.2123 0.1348
2.1 8 c c_1 o_2 100.3182 38.8631 -3.8323 -7.9802
3.1 12 c= c_1 n_2 113.6000 41.1200 -9.8283 -8.9479
3.1 12 c= c_1 o_1 125.9000 46.0600 -18.5463 -11.0998
2.1 8 cp c_1 n_2 108.4400 84.8377 -19.9640 2.7405
2.1 6 cp c_1 o_1 125.5320 72.3167 -16.0650 2.0818
2.1 6 cp c_1 o_2 108.4400 84.8377 -19.9640 2.7405
2.1 8 h c_1 n_2 110.3935 52.1647 -18.4845 0.0000
2.1 8 h c_1 o_1 117.8326 45.9187 -22.5264 0.0000
2.1 8 h c_1 o_2 110.5209 32.3751 -0.6174 -6.5639
1.0 1 n c_1 n 122.5292 104.0857 -36.7315 -24.2616
1.0 1 n c_1 o_1 125.5420 92.5720 -34.4800 -11.1871
2.1 8 n_2 c_1 o_1 125.5320 101.8765 -41.8094 0.0000
1.0 1 o c_1 o_1 118.9855 98.6813 -22.2485 10.3673
2.1 6 o_1 c_1 o_2 120.7970 95.3446 -32.2869 6.3778
2.1 7 n_2 c_2 n_2 114.5292 104.0857 -36.7315 24.2616
2.1 7 n_2 c_2 o_1 125.5320 101.8765 -41.8094 7.7236
2.1 7 n_2 c_2 o_2 108.4400 112.4403 -59.9730 38.3067
2.1 7 o_1 c_2 o_2 120.7970 95.3446 -32.2869 6.3778
2.1 7 o_2 c_2 o_2 109.4930 137.9111 -39.8755 59.0768
1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000
1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000
1.0 1 c_0 cp cp 108.4000 43.9594 -8.3924 -9.3379
2.1 6 c_1 cp cp 116.0640 71.2598 -15.8273 2.0506
1.0 1 cp cp cp 118.9000 61.0226 -34.9931 0.0000
1.0 1 cp cp h 117.9400 35.1558 -12.4682 0.0000
2.1 7 cp cp n_2 120.7640 73.2738 -27.4033 13.3920
1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000
1.0 1 cp cp nn 121.4584 61.0647 -21.6172 0.0000
1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000
1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000
2.1 6 cp cp o_2 117.1400 33.0391 -14.7807 3.8573
1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000
2.0 5 cp cp oz 120.1400 33.0391 -14.7807 0.0000
3.1 12 cp cp p= 120.0007 47.8413 -15.2288 -10.9066
2.2 9 cp cp si 120.0000 30.4689 -23.5439 0.0000
1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000
1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000
1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000
1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000
1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000
1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000
1.0 1 nh cp np 108.9100 98.8519 -5.7502 0.0000
1.0 1 nn cp np 118.5414 56.9522 -7.2655 0.0000
1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000
1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000
1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000
1.1 1 n= cr nr 125.5320 101.8765 -41.8094 0.0000
1.1 1 n=1 cr nr 125.5320 101.8765 -41.8094 0.0000
1.1 1 n=2 cr nr 125.5320 101.8765 -41.8094 0.0000
1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616
2.0 5 oo cz oz 120.0510 97.3782 -26.5619 0.0000
2.0 5 oz cz oz 109.4930 137.9111 -39.8755 59.0768
1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152
1.0 1 c n c_1 111.0372 31.8958 -6.6942 -6.8370
1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000
3.1 12 c n p= 120.0833 25.0010 -6.1167 -5.4570
1.0 1 c_1 n c_1 121.9556 76.3105 -26.3166 -17.6944
1.0 1 c_1 n h* 117.9607 37.4964 -8.1837 0.0000
1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000
3.1 12 h* n p= 114.0833 25.0010 -6.1167 -5.4570
1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000
1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667
1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350
1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000
3.1 12 h* n= p= 120.0000 26.0683 -8.2978 -5.9429
3.1 12 p= n= p= 118.2000 36.0683 -7.6881 -5.8576
2.1 8 c n_2 c_1 122.7520 60.4647 -29.6188 0.0000
2.1 7 c n_2 c_2 122.7520 60.4647 -29.6188 5.3290
2.1 7 c n_2 hn2 120.1350 29.2218 -14.1448 7.2380
3.1 12 c= n_2 c_1 125.1000 67.5900 -26.3889 -16.1536
3.1 12 c= n_2 hn2 120.1000 52.1200 -16.6595 -11.8919
2.1 8 c_1 n_2 cp 116.6260 42.4711 -10.4269 0.0000
2.1 8 c_1 n_2 hn2 122.9480 40.4820 -16.2028 0.0000
2.1 7 c_2 n_2 cp 120.0700 47.1131 -32.5592 13.1257
2.1 7 c_2 n_2 hn2 122.9480 40.4820 -16.2028 8.3280
2.1 7 cp n_2 hn2 116.3230 18.3123 -7.8325 5.3290
2.1 7 hn2 n_2 hn2 122.3730 27.6081 -10.3291 9.2800
1.0 1 c na c 112.4436 47.2337 -10.6612 -10.2062
1.0 1 c na h* 110.9538 50.8652 -4.4522 -10.0298
1.0 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120
1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000
1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000
1.0 1 cp nh np 109.3900 119.1811 0.0000 0.0000
1.0 1 h* nh np 99.4530 41.6499 -5.7422 0.0000
1.0 1 cp nn h* 111.8725 40.8369 -15.6673 0.0000
1.0 1 h* nn h* 107.5130 42.5182 -21.7566 -4.3372
1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000
1.0 1 cp np nh 108.2200 119.0383 -24.2061 0.0000
1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000
1.0 1 c nr c+ 117.0900 31.4400 0.0000 0.0000
1.0 1 c nr h* 117.2000 37.2620 0.0000 0.0000
1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000
1.1 1 cr nr h* 122.9480 40.4820 -16.2028 0.0000
1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000
1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729
1.0 1 c o c_1 102.9695 38.9739 -6.2595 -8.1710
1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710
1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681
3.1 12 c o p= 118.2833 35.0010 -10.3597 -7.8699
1.0 1 c_1 o h* 111.2537 53.5303 -11.8454 -11.5405
1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000
3.1 12 h* o p= 112.2833 26.0310 -5.8280 -5.6195
1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000
2.1 6 c o_2 c_1 113.2880 61.2868 -28.9786 7.9929
2.1 7 c o_2 c_2 113.6200 57.9274 -17.1312 23.5480
2.1 6 c_1 o_2 cp 113.0700 47.1131 -32.5592 13.1257
2.1 6 c_1 o_2 ho2 112.8740 53.2512 -14.9979 2.4640
2.1 7 c_2 o_2 cp 115.0700 47.1131 -32.5592 13.1257
2.1 7 c_2 o_2 ho2 113.1580 49.6892 -25.9467 5.3280
3.0 10 az oah hoa 129.6770 15.5877 -23.6906 9.7663
3.0 10 az oas sz 167.7890 21.3772 -3.8146 8.1995
3.0 10 az ob hb 106.4920 73.8986 -23.9590 8.0039
3.0 10 az ob sz 139.4630 62.0713 -30.7987 16.6347
3.0 10 hb ob sz 113.0480 26.6270 -29.5879 19.8910
1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000
3.0 10 hos osh sz 123.4920 14.8634 -17.2643 57.7495
1.0 4 h* osi sio 122.8880 23.7764 -19.8152 9.6331
1.0 4 sio osi sio 157.0260 9.0740 -19.5576 8.5000
3.0 10 sz oss sz 176.2650 18.8146 37.9749 42.8222
2.0 5 c oz cz 113.6200 57.9274 -17.1312 60.0000
2.0 5 cp oz cz 115.0700 47.1131 -32.5592 13.1257
2.0 5 cz oz ho2 113.1580 49.6892 -25.9467 0.0000
3.1 12 cl p= cl 100.6000 94.7390 -9.6046 -19.4682
3.1 12 cl p= cp 109.9153 75.4619 -13.4603 -16.0981
3.1 12 cl p= f 98.4500 104.3358 -8.2038 -21.3348
3.1 12 cl p= h 100.0557 59.5624 -5.7203 -12.2224
3.1 12 cl p= n 98.8500 90.2538 -7.6919 -18.4787
3.1 12 cl p= n= 119.5000 83.6226 -26.0666 -18.9852
3.1 12 cl p= o 98.0500 91.2538 -7.0872 -18.6603
3.1 12 cp p= cp 119.2306 56.1847 -17.3159 -12.7280
3.1 12 cp p= f 107.7653 85.0587 -12.0595 -17.9646
3.1 12 cp p= h 108.2306 36.1847 -6.4878 -7.6463
3.1 12 cp p= n 108.1653 70.9767 -11.5476 -15.1086
3.1 12 cp p= n= 119.6000 63.0624 -19.7404 -14.3290
3.1 12 cp p= o 107.3653 71.9767 -10.9429 -15.2901
3.1 12 f p= f 96.3000 113.9327 -6.8030 -23.2013
3.1 12 f p= h 99.9197 80.7297 -7.6457 -16.5604
3.1 12 f p= n 96.7000 99.8506 -6.2912 -20.3452
3.1 12 f p= n= 120.0245 99.8462 -31.8145 -22.7669
3.1 12 f p= o 95.9000 100.8506 -5.6865 -20.5268
3.1 12 h p= h 103.4084 39.6953 -5.1338 -8.2266
3.1 12 h p= n 103.9784 68.2569 -9.2212 -14.1736
3.1 12 h p= n= 119.0329 45.9784 -14.0522 -10.3994
3.1 12 h p= o 103.9784 73.2569 -9.8966 -15.2119
3.1 12 n p= n 97.1000 85.7686 -5.7793 -17.4892
3.1 12 n p= n= 123.2153 89.9233 -32.6119 -21.0956
3.1 12 n p= o 96.3000 86.7686 -5.1746 -17.6707
3.1 12 n= p= n= 112.8000 90.5233 -20.8007 -19.6019
3.1 12 n= p= o 120.2153 99.9233 -32.0927 -22.8209
3.1 12 o p= o 95.5000 87.7686 -4.5699 -17.8523
4.0 13 o p o 109.0000 45.0000 0.0000 0.0000
1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206
1.0 1 c s h 96.8479 56.7336 14.2713 0.0000
1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204
1.0 1 h s h 94.3711 54.9676 0.0000 0.0000
1.0 1 h s s 97.2876 54.4281 0.0000 0.0000
2.1 8 o- s' o- 119.3290 135.0000 0.0000 0.0000
2.2 9 c si c 113.1855 36.2069 -20.3939 20.0172
2.2 9 c si h 112.0977 36.4832 -12.8094 0.0000
2.2 9 c si si 113.0000 19.4692 -34.3471 0.0000
2.2 9 cp si h 109.5932 41.9497 -42.3639 48.1442
2.2 9 h si h 108.6051 32.5415 -8.3164 0.0000
2.2 9 h si si 112.0893 22.5062 -11.5926 0.0000
2.2 9 si si si 114.2676 24.9501 -19.5949 0.0000
1.0 4 c sio c 114.9060 23.0218 -31.3993 24.9814
1.0 4 c sio h 110.1810 38.5645 -17.8735 0.0000
1.0 4 c sio osi 114.9060 23.0218 -31.3993 24.9814
1.0 4 h sio h 106.0360 48.9872 -9.1607 0.0000
1.0 4 h sio osi 107.3550 57.6643 -10.6506 4.6274
1.0 4 osi sio osi 110.6930 70.3069 -6.9375 0.0000
1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000
3.0 10 oas sz oas 104.4940 83.7103 -97.1839 16.9574
3.0 10 oas sz ob 104.4940 83.7103 -97.1839 16.9574
3.0 10 oas sz osh 119.3400 28.1962 -64.3068 4.7117
3.0 10 oas sz oss 108.3940 127.0520 -16.5736 0.0000
3.0 10 ob sz ob 104.4940 83.7103 -97.1839 16.9574
3.0 10 ob sz osh 107.3310 79.2578 -46.7537 108.6900
3.0 10 ob sz oss 104.4940 83.7103 -97.1839 16.9574
3.0 10 osh sz osh 115.0310 68.3381 49.4314 116.2400
3.0 10 osh sz oss 110.6700 117.5060 -49.8921 0.0000
3.0 10 oss sz oss 110.6120 154.1860 -68.6595 23.6292
#torsion_1 cff91_auto
> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
!Ver Ref I J K L KPhi n Phi0
!--- --- ----- ----- ----- ----- -------- --- ---------
2.0 2 * c'_ c'_ * 0.4500 2 180.0000
2.0 2 * c'_ c=_ * 0.4500 2 180.0000
2.0 3 * c'_ c=_1 * 0.4500 2 180.0000
2.0 3 * c'_ c=_2 * 0.4500 2 180.0000
2.0 3 * c'_ c=_3 * 0.4500 2 180.0000
2.0 2 * c'_ c_ * 0.0000 0 0.0000
2.0 2 * c'_ cp_ * 2.5000 2 180.0000
2.0 2 * c'_ ct_ * 0.0000 0 0.0000
2.0 2 * c'_ n3n_ * 0.7000 2 180.0000
2.0 2 * c'_ n=_ * 0.9000 2 180.0000
2.0 3 * c'_ n=_1 * 0.9000 2 180.0000
2.0 3 * c'_ n=_2 * 0.9000 2 180.0000
2.0 3 * c'_ n=_3 * 0.9000 2 180.0000
2.0 2 * c'_ n_ * 3.2000 2 180.0000
2.0 2 * c'_ n_ h_ 1.2000 2 180.0000
2.0 2 * c'_ np_ * 5.0000 2 180.0000
2.0 2 * c'_ np_ h 1.0000 2 180.0000
2.0 2 * c'_ o_ * 2.2500 2 180.0000
2.0 2 * c'_ op_ * 2.2500 2 180.0000
2.0 2 * c'_ s_ * 1.5000 2 180.0000
2.0 2 * c'_ si_ * 0.0000 0 0.0000
2.0 2 * c'_ sp_ * 1.5000 2 180.0000
2.0 2 * c+_ n_ * 3.4000 2 180.0000
2.0 2 * c=_ c=_ * 4.0750 2 180.0000
2.0 2 * c=_ c_ * 0.2110 3 0.0000
2.0 2 * c=_ cp_ * 0.5000 2 180.0000
2.0 2 * c=_ ct_ * 0.0000 0 0.0000
2.0 2 * c=_ n3n_ * 0.5000 2 180.0000
2.0 2 * c=_ n=_ * 8.1500 2 180.0000
2.0 2 * c=_ n_ * 1.2500 2 180.0000
2.0 2 * c=_ na_ * 0.0000 0 0.0000
2.0 2 * c=_ np_ * 1.5000 2 180.0000
2.0 2 * c=_ np_ h_ 0.7500 2 180.0000
2.0 2 * c=_ o_ * 0.9000 2 180.0000
2.0 2 * c=_ op_ * 4.0000 2 180.0000
2.0 2 * c=_ p_ * 1.2500 2 180.0000
2.0 2 * c=_ s_ * 1.5000 2 180.0000
2.0 2 * c=_ si_ * 0.2110 3 0.0000
2.0 2 * c=_ sp_ * 6.0000 2 180.0000
2.0 3 * c=_1 c=_1 * 0.6250 2 180.0000
2.0 3 * c=_1 c=_2 * 0.6250 2 180.0000
2.0 3 * c=_1 c=_3 * 4.0750 2 180.0000
2.0 3 * c=_1 c_ * 0.2110 3 0.0000
2.0 3 * c=_1 cp_ * 0.5000 2 180.0000
2.0 3 * c=_1 ct_ * 0.0000 0 0.0000
2.0 3 * c=_1 n3n_ * 0.7000 2 180.0000
2.0 3 * c=_1 n=_1 * 0.6250 2 180.0000
2.0 3 * c=_1 n=_2 * 0.6250 2 180.0000
2.0 3 * c=_1 n=_3 * 8.1500 2 180.0000
2.0 3 * c=_1 n_ * 1.2500 2 180.0000
2.0 3 * c=_1 na_ * 0.0000 0 0.0000
2.0 3 * c=_1 np_ * 1.5000 2 180.0000
2.0 3 * c=_1 np_ h_ 0.7500 2 180.0000
2.0 3 * c=_1 o_ * 0.9000 2 180.0000
2.0 3 * c=_1 op_ * 4.0000 2 180.0000
2.0 3 * c=_1 p_ * 1.2500 2 180.0000
2.0 3 * c=_1 s_ * 1.5000 2 180.0000
2.0 3 * c=_1 si_ * 0.2110 3 0.0000
2.0 3 * c=_1 sp_ * 6.0000 2 180.0000
2.0 3 * c=_2 c=_2 * 3.0000 2 180.0000
2.0 3 * c=_2 c=_3 * 0.6250 2 180.0000
2.0 3 * c=_2 c_ * 0.2110 3 0.0000
2.0 3 * c=_2 cp_ * 0.5000 2 180.0000
2.0 3 * c=_2 ct_ * 0.0000 0 0.0000
2.0 3 * c=_2 n3n_ * 0.7000 2 180.0000
2.0 3 * c=_2 n=_1 * 0.6250 2 180.0000
2.0 3 * c=_2 n=_2 * 2.5000 2 180.0000
2.0 3 * c=_2 n=_3 * 0.6250 2 180.0000
2.0 3 * c=_2 n_ * 1.2500 2 180.0000
2.0 3 * c=_2 na_ * 0.0000 0 0.0000
2.0 3 * c=_2 np_ * 1.5000 2 180.0000
2.0 3 * c=_2 np_ h_ 0.7500 2 180.0000
2.0 3 * c=_2 o_ * 0.9000 2 180.0000
2.0 3 * c=_2 op_ * 4.0000 2 180.0000
2.0 3 * c=_2 p_ * 1.2500 2 180.0000
2.0 3 * c=_2 s_ * 1.5000 2 180.0000
2.0 3 * c=_2 si_ * 0.2110 3 0.0000
2.0 3 * c=_2 sp_ * 6.0000 2 180.0000
2.0 3 * c=_3 c=_3 * 4.0750 2 180.0000
2.0 3 * c=_3 c_ * 0.2110 3 0.0000
2.0 3 * c=_3 cp_ * 0.5000 2 180.0000
2.0 3 * c=_3 ct_ * 0.0000 0 0.0000
2.0 3 * c=_3 n3n_ * 0.7000 2 180.0000
2.0 3 * c=_3 n=_1 * 8.1500 2 180.0000
2.0 3 * c=_3 n=_2 * 0.6250 2 180.0000
2.0 3 * c=_3 n=_3 * 8.1500 2 180.0000
2.0 3 * c=_3 n_ * 1.2500 2 180.0000
2.0 3 * c=_3 na_ * 0.0000 0 0.0000
2.0 3 * c=_3 np_ * 1.5000 2 180.0000
2.0 3 * c=_3 np_ h_ 0.7500 2 180.0000
2.0 3 * c=_3 o_ * 0.9000 2 180.0000
2.0 3 * c=_3 op_ * 4.0000 2 180.0000
2.0 3 * c=_3 p_ * 1.2500 2 180.0000
2.0 3 * c=_3 s_ * 1.5000 2 180.0000
2.0 3 * c=_3 si_ * 0.2110 3 0.0000
2.0 3 * c=_3 sp_ * 6.0000 2 180.0000
2.0 2 * c_ c_ * 0.1580 3 0.0000
2.0 2 * c_ cp_ * 0.0000 0 0.0000
2.0 2 * c_ ct_ * 0.0000 0 0.0000
2.0 2 * c_ n3n_ * 0.0500 3 0.0000
2.0 2 * c_ n=_ * 0.0000 0 0.0000
2.0 3 * c_ n=_1 * 0.0000 0 0.0000
2.0 3 * c_ n=_2 * 0.0000 0 0.0000
2.0 3 * c_ n=_3 * 0.0000 0 0.0000
2.0 2 * c_ n_ * 0.0000 0 0.0000
2.0 2 * c_ na_ * 0.0500 3 0.0000
2.0 2 * c_ np_ * 0.0000 0 0.0000
2.0 2 * c_ o_ * 0.1300 3 0.0000
2.0 2 * c_ p_ * 0.0000 0 0.0000
2.0 2 * c_ s_ * 0.1367 3 0.0000
2.0 2 * c_ si_ * 0.1111 3 0.0000
2.0 2 * cp_ cp_ * 3.0000 2 180.0000
2.0 2 * cp_ ct_ * 0.0000 0 0.0000
2.0 2 * cp_ n3n_ * 0.5000 2 180.0000
2.0 2 * cp_ n=_ * 1.2500 2 180.0000
2.0 3 * cp_ n=_1 * 1.2500 2 180.0000
2.0 3 * cp_ n=_2 * 1.2500 2 180.0000
2.0 3 * cp_ n=_3 * 1.2500 2 180.0000
2.0 2 * cp_ n_ * 2.2500 2 180.0000
2.0 2 * cp_ na_ * 2.2500 2 180.0000
2.0 2 * cp_ np_ * 2.0000 2 180.0000
2.0 2 * cp_ np_ h_ 1.0000 2 180.0000
2.0 2 * cp_ o_ * 1.8000 2 180.0000
2.0 2 * cp_ o_ h_ 0.7500 2 180.0000
2.0 2 * cp_ op_ * 6.0000 2 180.0000
2.0 2 * cp_ p_ * 0.2500 3 0.0000
2.0 2 * cp_ s_ * 1.5000 2 180.0000
2.0 2 * cp_ si_ * 0.1667 3 0.0000
2.0 2 * cp_ sp_ * 6.0000 2 180.0000
2.0 2 * ct_ ct_ * 0.0000 0 0.0000
2.0 2 * ct_ n3n_ * 0.0000 0 0.0000
2.0 2 * ct_ n_ * 0.0000 0 0.0000
2.0 2 * ct_ na_ * 0.0000 0 0.0000
2.0 2 * ct_ np_ * 0.0000 0 0.0000
2.0 2 * ct_ o_ * 0.0000 0 0.0000
2.0 2 * ct_ s_ * 0.0000 0 0.0000
2.0 2 * ct_ si_ * 0.0000 0 0.0000
2.0 2 * n3n_ n3n_ * 0.0500 2 180.0000
2.0 2 * n3n_ n=_ * 0.0500 2 180.0000
2.0 3 * n3n_ n=_1 * 0.0500 2 180.0000
2.0 3 * n3n_ n=_2 * 0.0500 2 180.0000
2.0 3 * n3n_ n=_3 * 0.0500 2 180.0000
2.0 2 * n3n_ n_ * 0.0500 2 180.0000
2.0 2 * n3n_ na_ * 0.0000 0 0.0000
2.0 2 * n3n_ np_ * 0.0500 2 180.0000
2.0 2 * n3n_ o_ * 0.3000 3 0.0000
2.0 2 * n3n_ s_ * 0.3000 2 0.0000
2.0 2 * n3n_ si_ * 0.0500 3 0.0000
2.0 2 * n=_ n=_ * 15.0000 2 180.0000
2.0 2 * n=_ n_ * 0.7500 2 180.0000
2.0 2 * n=_ na_ * 0.0000 0 0.0000
2.0 2 * n=_ np_ * 1.5000 2 180.0000
2.0 2 * n=_ np_ h_ 0.7500 2 180.0000
2.0 2 * n=_ o_ * 0.7000 2 180.0000
2.0 2 * n=_ s_ * 0.7000 2 180.0000
2.0 2 * n=_ si_ * 0.2333 2 180.0000
2.0 3 * n=_1 n=_1 * 1.5000 2 180.0000
2.0 3 * n=_1 n=_2 * 1.5000 2 180.0000
2.0 3 * n=_1 n=_3 * 15.0000 2 180.0000
2.0 3 * n=_1 n_ * 0.7500 2 180.0000
2.0 3 * n=_1 na_ * 0.0000 0 0.0000
2.0 3 * n=_1 np_ * 1.5000 2 180.0000
2.0 3 * n=_1 np_ h_ 0.7500 2 180.0000
2.0 3 * n=_1 o_ * 0.7000 2 180.0000
2.0 3 * n=_1 s_ * 0.7000 2 180.0000
2.0 3 * n=_1 si_ * 0.2333 2 180.0000
2.0 3 * n=_2 n=_2 * 7.5000 2 180.0000
2.0 3 * n=_2 n=_3 * 1.5000 2 180.0000
2.0 3 * n=_2 n_ * 0.7500 2 180.0000
2.0 3 * n=_2 na_ * 0.0000 0 0.0000
2.0 3 * n=_2 np_ * 1.5000 2 180.0000
2.0 3 * n=_2 np_ h_ 0.7500 2 180.0000
2.0 3 * n=_2 o_ * 0.7000 2 180.0000
2.0 3 * n=_2 s_ * 0.7000 2 180.0000
2.0 3 * n=_2 si_ * 0.2333 2 180.0000
2.0 3 * n=_3 n=_3 * 15.0000 2 180.0000
2.0 3 * n=_3 n_ * 0.7500 2 180.0000
2.0 3 * n=_3 na_ * 0.0000 0 0.0000
2.0 3 * n=_3 np_ * 1.5000 2 180.0000
2.0 3 * n=_3 np_ h_ 0.7500 2 180.0000
2.0 3 * n=_3 o_ * 0.7000 2 180.0000
2.0 3 * n=_3 s_ * 0.7000 2 180.0000
2.0 3 * n=_3 si_ * 0.2333 2 180.0000
2.0 2 * n_ n_ * 0.3750 2 180.0000
2.0 2 * n_ na_ * 0.0000 0 0.0000
2.0 2 * n_ np_ * 0.7500 2 180.0000
2.0 2 * n_ np_ h_ 0.3750 2 180.0000
2.0 2 * n_ o_ * 0.5000 2 180.0000
2.0 2 * n_ s_ * 0.5000 2 180.0000
2.0 2 * n_ si_ * 0.0000 0 0.0000
2.0 2 * na_ na_ * 0.2500 3 0.0000
2.0 2 * na_ np_ * 0.0000 0 0.0000
2.0 2 * na_ o_ * 0.0975 3 0.0000
2.0 2 * na_ s_ * 0.0975 3 0.0000
2.0 2 * na_ si_ * 0.0667 3 0.0000
2.0 2 * np_ np_ * 11.0000 2 180.0000
2.0 2 * np_ np_ h_ 5.5000 2 180.0000
2.0 2 * np_ o_ * 1.0000 2 180.0000
2.0 2 h_ np_ o_ * 0.5000 2 180.0000
2.0 2 * np_ op_ * 11.0000 2 180.0000
2.0 2 h_ np_ op_ * 5.5000 2 180.0000
2.0 2 * np_ s_ * 1.0000 2 180.0000
2.0 2 h_ np_ s_ * 0.5000 2 180.0000
2.0 2 * np_ si_ * 0.2500 2 180.0000
2.0 2 h_ np_ si_ * 0.1250 2 180.0000
2.0 2 * np_ sp_ * 10.0000 2 180.0000
2.0 2 h_ np_ sp_ * 5.5000 2 180.0000
2.0 2 * o_ o_ * 1.0000 3 0.0000
2.0 2 * o_ p_ * 0.3750 3 0.0000
2.0 2 * o_ s_ * 1.0000 3 0.0000
2.0 2 * o_ si_ * 0.3333 3 0.0000
2.0 2 * p_ s_ * 0.3750 3 0.0000
2.0 2 * p_ si_ * 0.0000 3 0.0000
2.0 2 * s_ s_ * 5.5000 2 0.0000
2.0 2 * s_ si_ * 0.2333 3 0.0000
2.0 2 * si_ si_ * 0.1667 3 0.0000
#torsion_3 cff91
> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] }
!Ver Ref I J K L V(1) Phi1(0) V(2) Phi2(0) V(3) Phi3(0)
!--- --- ----- ----- ----- ----- -------- ------- -------- ------- -------- -------
3.0 10 oah az oah hoa 0.2821 0.0 -0.0644 0.0 0.0752 0.0
3.0 10 oas az oah hoa 0.0574 0.0 -0.3288 0.0 0.1277 0.0
3.0 10 ob az oah hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0
3.0 10 oah az oas sz 1.5821 0.0 2.8457 0.0 0.8378 0.0
3.0 10 oas az oas sz -4.8417 0.0 -0.6233 0.0 -1.7530 0.0
3.0 10 ob az oas sz -0.0282 0.0 5.2299 0.0 -1.6555 0.0
3.0 10 oah az ob hb 8.3762 0.0 0.4366 0.0 -0.2767 0.0
3.0 10 oah az ob sz 1.1339 0.0 -0.4378 0.0 0.2658 0.0
3.0 10 oas az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0
3.0 10 oas az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0
3.0 10 ob az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0
3.0 10 ob az ob hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0
3.0 10 ob az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0
2.1 8 br c c br 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 br c c c 0.0000 0.0 0.0000 0.0 0.1500 0.0
2.1 8 br c c cl 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 br c c f 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 br c c h 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 c c c c 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.0 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0
1.0 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0
1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0
1.0 1 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0
1.0 1 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0
2.1 8 c c c c_0 0.0929 0.0 0.0689 0.0 -0.2466 0.0
2.1 8 c c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 c c c cl 0.0000 0.0 0.0000 0.0 0.1500 0.0
2.1 8 c c c f 0.0000 0.0 0.0000 0.0 0.1500 0.0
2.1 8 c c c h 0.0000 0.0 0.0316 0.0 -0.1681 0.0
1.0 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0
1.0 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0
1.1 1 c c c n= 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.1 1 c c c n=1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.1 1 c c c n=2 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 7 c c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0
1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0
2.1 6 c c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0
2.0 5 c c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0
1.0 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0
2.2 9 c c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.3 1 c- c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.0 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0
1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c= c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c= c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
1.0 1 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c=1 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
1.0 1 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
2.1 8 c_0 c c c_0 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
1.3 1 c_0 c c c_1 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
2.1 8 c_0 c c cp 0.0929 0.0 0.0689 0.0 -0.2466 0.0
2.1 8 c_0 c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0
1.3 1 c_0 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 c_0 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
1.0 1 c_1 c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.3 1 c_1 c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 c_1 c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.0 1 c_1 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.3 1 c_1 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
1.3 1 c_1 c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 cl c c cl 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 cl c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 cl c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0
1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.2 9 cp c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
2.1 8 f c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 f c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 h c c h -0.1432 0.0 0.0617 0.0 -0.1083 0.0
1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0
1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0
1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.1 1 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.1 1 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
2.1 7 h c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0
1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0
1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0
2.1 6 h c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0
2.0 5 h c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0
1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0
2.2 9 h c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
1.3 1 n c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 7 n_2 c c n_2 0.0000 0.0 0.0060 0.0 -0.1441 0.0
2.1 7 n_2 c c o_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0
1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
2.1 6 o_2 c c o_2 -0.6070 0.0 0.0060 0.0 -0.1441 0.0
2.0 5 oz c c oz -0.6070 0.0 0.0060 0.0 -0.1441 0.0
1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0
1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0
1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0
1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0
1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
1.0 1 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
1.0 1 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
1.0 1 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
1.0 1 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
1.0 1 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
1.0 1 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
1.0 1 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
1.0 1 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
2.1 8 c c c_0 c 0.2904 0.0 1.0177 0.0 -0.1085 0.0
2.1 8 c c c_0 cp 0.2904 0.0 1.0177 0.0 -0.1085 0.0
2.1 8 c c c_0 h 0.3055 0.0 0.6703 0.0 -0.2816 0.0
2.1 8 c c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0
2.1 8 cp c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0
2.1 8 h c c_0 c -0.4768 0.0 0.6051 0.0 -0.1205 0.0
2.1 8 h c c_0 cp -0.4768 0.0 0.6051 0.0 -0.1205 0.0
2.1 8 h c c_0 h -0.5265 0.0 0.3627 0.0 -0.1792 0.0
2.1 8 h c c_0 o_1 -0.9975 0.0 0.9060 0.0 -0.0195 0.0
1.0 1 o c c_0 h -0.0390 0.0 1.4052 0.0 0.0757 0.0
1.0 1 o c c_0 o_1 0.6444 0.0 0.7897 0.0 1.0604 0.0
2.1 8 c c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
2.1 8 c c c_1 o_1 0.0442 0.0 0.0292 0.0 0.0562 0.0
2.1 8 c c c_1 o_2 1.8341 0.0 2.0603 0.0 -0.0195 0.0
2.1 8 h c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
2.1 8 h c c_1 o_1 -0.1804 0.0 0.0012 0.0 0.0371 0.0
2.1 8 h c c_1 o_2 -0.6359 0.0 1.4807 0.0 -0.0438 0.0
1.0 1 n c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
1.0 1 n c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0
1.3 1 n+ c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
1.3 1 n+ c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0
1.3 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.3 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
2.0 1 h c cp cp -0.2801 0.0 -0.0678 0.0 -0.0122 0.0
1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0
1.0 1 c c n c_1 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0
1.3 1 c- c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0
1.3 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
1.0 1 c_1 c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0
1.0 1 c_1 c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0
1.0 1 c_1 c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0
1.0 1 h c n c_1 0.0219 0.0 -0.0260 0.0 0.0714 0.0
1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0
1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0
1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
1.3 1 c_0 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
1.3 1 c_1 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0
1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0
1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
1.1 1 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.1 1 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
1.1 1 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.1 1 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
2.1 7 c c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 c c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 c c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0
2.1 7 h c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 h c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 h c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0
1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0
1.0 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0
1.0 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0
1.0 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0
1.0 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0
1.0 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0
1.0 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0
1.0 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0
1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0
1.0 1 c c o c_0 0.1302 0.0 -0.3250 0.0 0.1134 0.0
1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
1.0 1 c_0 c o c_0 -1.8534 0.0 0.1981 0.0 0.2423 0.0
1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.3966 0.0
1.0 1 h c o c_0 0.9513 0.0 0.1155 0.0 0.0720 0.0
1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0
1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
2.1 6 c c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.1 7 c c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0
2.1 6 c_1 c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.1 6 h c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.1 7 h c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0
2.0 5 c c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.0 5 h c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.0 5 oz c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0
1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0
1.0 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0
1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0
1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0
1.0 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0
1.0 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0
1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0
2.2 9 c c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 c c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 c c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 c c si si -0.3500 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0
1.0 4 h c sio c -1.3513 0.0 0.0000 0.0 -0.0580 0.0
1.0 4 h c sio h -0.9301 0.0 0.0000 0.0 -0.1259 0.0
1.0 4 h c sio osi -1.3513 0.0 0.0000 0.0 -0.0580 0.0
1.0 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0
1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0
1.0 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0
1.0 1 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
1.0 1 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=1 c 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
1.0 1 c c= c=2 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
1.0 1 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=2 c 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
2.1 8 o_1 c_0 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
1.0 1 o_1 c_0 o c 0.8905 0.0 3.2644 0.0 0.2646 0.0
2.1 8 n_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
2.1 6 o_1 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
2.1 6 o_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
1.0 1 h c_1 n c_1 0.1907 0.0 1.1212 0.0 0.0426 0.0
1.0 1 n c_1 n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
1.0 1 o_1 c_1 n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0
1.0 1 o_1 c_1 n c_1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0
1.0 1 o_1 c_1 n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0
2.1 8 c c_1 n_2 c -0.7532 0.0 2.7392 0.0 0.0907 0.0
2.1 8 c c_1 n_2 hn2 -0.8236 0.0 2.1467 0.0 -0.2142 0.0
2.1 8 cp c_1 n_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 cp c_1 n_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 cp c_1 n_2 hn2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 h c_1 n_2 c 0.3345 0.0 2.5838 0.0 -0.4006 0.0
2.1 8 h c_1 n_2 hn2 -0.0078 0.0 2.6186 0.0 -0.0900 0.0
2.1 7 o_1 c_1 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_1 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_1 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0
1.0 1 o_1 c_1 o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0
2.1 8 * c_1 o_2 * -2.5594 0.0 2.2013 0.0 0.0325 0.0
2.1 8 c c_1 o_2 c -2.5594 0.0 2.2013 0.0 0.0325 0.0
2.1 8 c c_1 o_2 ho2 -2.9126 0.0 1.0199 0.0 -0.2077 0.0
2.1 6 c=1 c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 6 cp c_1 o_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 6 cp c_1 o_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 6 cp c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 h c_1 o_2 c -0.9993 0.0 0.2131 0.0 -0.4274 0.0
2.1 8 h c_1 o_2 ho2 -1.4540 0.0 0.8387 0.0 -0.4912 0.0
2.1 6 o_1 c_1 o_2 c 0.0000 0.0 2.2089 0.0 0.0000 0.0
2.1 6 o_1 c_1 o_2 cp 0.0000 0.0 2.2089 0.0 0.0000 0.0
2.1 6 o_1 c_1 o_2 ho2 0.0000 0.0 2.2089 0.0 0.0000 0.0
2.1 7 n_2 c_2 n_2 c -1.0632 0.0 1.5632 0.0 0.0000 0.0
2.1 7 n_2 c_2 n_2 cp -1.0632 0.0 1.5632 0.0 0.0000 0.0
2.1 7 n_2 c_2 n_2 hn2 -1.0632 0.0 1.5632 0.0 0.0000 0.0
2.1 7 o_1 c_2 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_2 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_2 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_2 c_2 n_2 c -1.7177 0.0 1.8863 0.0 0.0000 0.0
2.1 7 o_2 c_2 n_2 cp -1.7177 0.0 1.8863 0.0 0.0000 0.0
2.1 7 o_2 c_2 n_2 hn2 -1.7177 0.0 1.8863 0.0 0.0000 0.0
2.1 7 n_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 n_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 n_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 o_1 c_2 o_2 c 0.0000 0.0 1.8099 0.0 0.0000 0.0
2.1 7 o_1 c_2 o_2 cp 0.0000 0.0 1.8099 0.0 0.0000 0.0
2.1 7 o_1 c_2 o_2 ho2 0.0000 0.0 1.8099 0.0 0.0000 0.0
2.1 7 o_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 o_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 o_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0
1.0 1 c cp cp cp 0.0000 0.0 4.4072 0.0 0.0000 0.0
1.0 1 c cp cp h 0.0000 0.0 1.5590 0.0 0.0000 0.0
1.3 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0
2.1 8 c_0 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0
2.1 8 c_0 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0