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T2018.reax
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Trnka, Tvaroska, Koca; JCTC 2017
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
1.6725 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-40.0000 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
1.7602 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
0.7903 !Valency angle conjugation parameter
4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.2773 4.0000 12.0000 1.1310 0.1585 0.6343 0.9076 4.0000
18.3527 1.2452 4.0000 26.1349 79.5548 5.5984 6.0234 0.0000
1.1947 0.0000 202.2908 3.2586 1.2607 0.0000 0.8563 0.0000
-2.2973 3.5797 1.0564 4.0000 1.7673 0.0000 0.0000 0.0000
H 1.0373 1.0000 1.0080 1.7647 0.1584 0.8034 -0.1000 1.0000
6.2077 28.6133 1.0000 0.0000 121.1250 4.7133 7.0940 1.0000
-0.1000 0.0000 55.1878 3.2843 2.3703 0.0003 1.0698 0.0000
-1.8514 0.7604 1.0338 1.0000 2.8535 0.0000 0.0000 0.0000
O 1.4574 2.0000 15.9990 0.8905 0.1201 0.8939 1.2756 6.0000
14.8707 12.8769 4.0000 49.2003 116.0768 7.0639 7.2561 2.0000
0.8438 0.4061 68.0152 2.9556 0.8228 0.0022 0.9745 0.0000
-1.2922 2.2466 1.0493 4.0000 2.4768 0.0000 0.0000 0.0000
N 1.5519 3.0000 14.0000 0.8936 0.1476 0.9571 1.3716 5.0000
15.7215 3.3304 4.0000 31.2805 100.0000 7.1787 7.6053 2.0000
1.1189 1.7216 119.9837 0.8901 9.8830 0.8174 0.9745 0.0000
-2.7935 1.5896 1.0183 4.0000 2.7888 0.0000 0.0000 0.0000
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
1 1 128.6933 32.8963 54.7515 -0.9724 -0.4477 1.0000 23.7491 0.2645
0.0787 -0.1599 5.1812 0.0000 -0.0935 4.5781 1.0000 0.0000
1 2 167.6243 0.0000 0.0000 -0.9875 0.0000 1.0000 0.0000 1.2410
1.8672 0.0000 0.0000 0.0000 -0.0471 4.0210 0.0000 0.0000
2 2 168.3510 0.0000 0.0000 -0.2956 0.0000 1.0000 0.0000 0.8032
8.3920 0.0000 0.0000 0.0000 -0.0873 7.2393 0.0000 0.0000
1 3 103.4045 88.4897 64.0553 0.4062 -0.3603 1.0000 19.7672 0.2993
2.3239 -0.3998 11.7339 0.0000 -0.1484 6.9217 1.0000 0.0000
3 3 71.1104 128.3694 50.4737 0.2636 -0.0973 1.0000 29.3680 0.2305
0.3698 -0.1081 14.7945 0.0000 -0.1031 8.1131 1.0000 0.0000
1 4 123.9992 6.8430 0.0217 -1.3308 -0.6255 1.0000 30.1180 -0.0304
0.0789 -0.2674 1.3164 0.0000 -0.2297 6.0286 1.0000 0.0000
3 4 41.8387 127.5910 42.2954 0.2896 -0.1676 1.0000 35.8708 0.2098
1.0416 -0.3384 6.0915 0.0000 -0.1527 9.3347 1.0000 0.0000
4 4 0.0178 110.9038 190.9418 0.3924 -0.0746 1.0000 16.9987 0.5530
0.1503 -0.1566 12.5457 0.0000 -0.0775 11.4007 1.0000 0.0000
2 3 154.4882 0.0000 0.0000 -0.8128 0.0000 1.0000 0.0000 0.5242
1.8885 0.0000 0.0000 0.0000 -0.0826 4.7645 0.0000 0.0000
2 4 144.0126 0.0000 0.0000 -0.7769 0.0000 1.0000 0.0000 0.5753
3.2918 0.0000 0.0000 0.0000 -0.1294 4.5544 0.0000 0.0000
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0937 1.0007 12.2833 0.7678 -1.0000 -1.0000
2 3 0.0311 0.8767 13.8361 0.9181 -1.0000 -1.0000
2 4 0.1321 0.8741 11.9816 1.0637 -1.0000 -1.0000
1 3 0.0703 0.9407 16.1060 1.4518 1.1928 0.5050
1 4 0.1972 0.9622 16.6592 1.4370 0.3246 1.0677
3 4 0.1859 0.8786 14.5210 1.5994 1.0879 0.9491
41 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 54.7372 28.3776 0.5846 0.0000 0.6691 6.2933 1.4404
1 1 2 61.0881 20.8185 0.7296 0.0000 0.5767 0.0000 1.0001
2 1 2 66.8994 15.8793 3.7737 0.0000 0.0050 0.0000 3.4956
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 33.7156 13.1934 1.0409 0.0000 3.1520 58.6562 1.7282
3 1 3 67.6711 17.1792 4.9975 -6.6316 1.5097 0.0000 1.3871
1 1 4 70.1372 27.8066 1.2303 0.0000 1.1206 0.0000 2.6222
3 1 4 21.7575 24.1080 0.8035 0.0000 0.9316 0.0000 1.0001
4 1 4 25.1761 20.3562 0.6258 0.0000 1.1752 0.0000 1.9976
2 1 3 35.8239 11.6074 2.6588 0.0000 0.1006 0.0000 1.0005
2 1 4 73.4047 26.3298 1.7937 0.0000 0.2110 0.0000 1.3967
1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
1 3 1 68.6923 64.0887 1.3960 0.0000 2.9049 0.0000 1.0000
1 3 3 76.3686 44.8665 1.9461 0.0000 1.0572 68.1072 1.8676
1 3 4 70.4701 35.0124 2.2286 0.0000 2.9000 0.0000 2.4754
3 3 3 89.9293 15.8855 2.0229 0.0000 2.9881 0.0000 1.0237
3 3 4 84.0202 31.3592 1.0534 0.0000 2.9000 0.0000 1.4406
4 3 4 72.3904 15.0722 5.0227 0.0000 3.0072 0.0000 1.0000
1 3 2 78.6134 6.6326 5.2399 0.0000 1.2964 0.0000 2.8575
2 3 3 87.3050 39.1322 1.5742 0.0000 0.9602 0.0000 1.2392
2 3 4 77.4681 31.5117 7.2221 0.0000 0.1000 0.0000 1.0489
2 3 2 77.9543 10.9726 2.4279 0.0000 2.8527 0.0000 1.1562
1 4 1 62.6025 19.2316 1.2872 0.0000 2.5443 0.0000 1.0002
1 4 3 84.8093 39.8390 1.0567 0.0000 2.7848 0.0000 1.9667
1 4 4 71.3629 18.4874 2.3468 0.0000 2.8701 0.0000 1.8255
3 4 3 73.5939 19.3293 2.3075 -15.6281 3.0361 0.0000 1.0032
3 4 4 77.8757 28.9944 1.2740 -0.9193 3.0117 0.0000 1.0000
4 4 4 76.1795 29.2290 1.6529 0.0000 2.9983 0.0000 2.4525
1 4 2 72.1196 12.3045 2.6677 0.0000 0.2106 0.0000 2.2901
2 4 3 77.7697 23.7768 2.7987 0.0000 0.3956 0.0000 3.0000
2 4 4 71.0919 35.7550 1.1532 0.0000 0.5220 0.0000 1.3970
2 4 2 76.9662 11.9574 4.2063 0.0000 0.0991 0.0000 1.1601
1 2 3 0.0000 16.7302 1.1143 0.0000 0.0000 0.0000 1.0000
1 2 4 0.0000 14.7285 3.8173 0.0000 0.0000 0.0000 2.1043
3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
3 2 4 0.0000 1.4986 0.1000 0.0000 0.0000 0.0000 3.0000
4 2 4 0.0000 2.4033 0.1000 0.0000 0.0000 0.0000 1.8653
2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
44 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 -0.3374 38.5695 0.0277 -3.6529 -0.8450 0.0000 0.0000
1 1 1 2 -0.3409 41.9073 0.2290 -3.6799 -1.4817 0.0000 0.0000
2 1 1 2 -0.3301 22.3813 0.1943 -4.2845 -1.5381 0.0000 0.0000
1 1 1 3 -2.5822 25.1800 0.9745 -4.6289 -0.9488 0.0000 0.0000
2 1 1 3 -1.2959 52.2134 0.7538 -10.3921 -1.1433 0.0000 0.0000
3 1 1 3 -2.5000 52.7614 -1.0000 -4.0134 -0.8614 0.0000 0.0000
1 1 3 1 -1.8727 80.3040 -0.9864 -4.4840 -0.8001 0.0000 0.0000
1 1 3 2 0.5982 8.5932 -0.4958 -2.7907 -0.8628 0.0000 0.0000
2 1 3 1 -2.7943 82.6146 0.9045 -4.5951 -0.9427 0.0000 0.0000
2 1 3 2 -0.9877 32.4996 0.9758 -2.9341 -1.1714 0.0000 0.0000
1 1 3 3 0.7514 34.1941 0.5669 -5.5360 -2.0544 0.0000 0.0000
2 1 3 3 2.5000 80.0000 1.0000 -2.6841 -2.8274 0.0000 0.0000
3 1 3 1 0.2515 79.1495 -0.6263 -4.3647 -3.0437 0.0000 0.0000
3 1 3 2 0.9288 38.7245 0.9273 -1.9472 -2.5481 0.0000 0.0000
3 1 3 3 -1.0092 41.0504 0.3915 -6.0913 -2.7174 0.0000 0.0000
1 3 3 1 -1.6378 -11.8357 0.3815 -3.2104 -2.7536 0.0000 0.0000
1 3 3 2 -2.5000 -9.2805 0.3063 -5.9187 -2.9498 0.0000 0.0000
2 3 3 2 0.2749 -13.4058 -0.9739 -2.8280 -1.0000 0.0000 0.0000
1 3 3 3 2.5000 -17.6041 1.0000 -2.5000 -0.9972 0.0000 0.0000
2 3 3 3 -2.5000 78.0855 -0.8750 -7.8902 -1.2407 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -0.9000 0.0000 0.0000
1 1 4 2 0.9971 32.2649 0.1958 -7.4234 -1.7270 0.0000 0.0000
2 1 4 2 -1.0059 68.6482 0.2771 -4.2809 -1.7762 0.0000 0.0000
3 1 4 2 1.0267 35.9294 1.0294 -1.3374 -2.2761 0.0000 0.0000
3 1 1 4 -0.9903 63.8686 0.2437 -5.1329 -0.8664 0.0000 0.0000
4 1 1 4 1.0705 85.5930 0.3912 -3.8181 -1.5404 0.0000 0.0000
1 1 4 1 1.3765 11.9820 0.9309 -3.8400 -1.8452 0.0000 0.0000
3 1 4 1 -1.0622 -0.2184 0.9327 -3.5033 -1.3966 0.0000 0.0000
2 1 1 4 0.8570 15.8485 0.3748 -3.4844 -1.8050 0.0000 0.0000
4 1 4 2 1.0641 103.1055 1.0672 -4.9142 -1.8577 0.0000 0.0000
2 1 4 1 -1.0770 98.0296 -0.3257 -4.0200 -1.5643 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 -0.0000 53.3973 0.3371 -3.2670 -2.3361 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
0 1 4 0 0.2172 45.5510 0.3608 -3.1199 -1.6795 0.0000 0.0000
0 2 4 0 0.0000 0.1032 0.3000 -5.0965 0.0000 0.0000 0.0000
0 3 4 0 1.1521 62.8272 0.5169 -3.7316 -3.0659 0.0000 0.0000
0 4 4 0 0.6645 24.3067 0.8454 -5.5444 -1.8375 0.0000 0.0000
4 1 4 4 -0.0949 8.7582 0.3310 -7.9430 -2.0000 0.0000 0.0000
1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000
1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000
3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 1.5474 -7.1886 2.4848 3.0647
3 2 4 1.7885 -7.6387 2.0612 5.0579
4 2 3 2.0884 -3.0407 2.0803 8.7734
4 2 4 2.4160 -4.3523 1.6072 3.0955