Gaussian 16 GINC-CIBELES2-308 PAULAPLA Optimization difenoconazole_RR CONF72 gas EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1959,1.6114,-1.4377;-7.6981,-.0098,-.549;3.5097,-.553,.7311;2.9952,.7165,-1.0484;-2.4148,-2.4526,.0731;3.731,2.2316,1.2025;4.6006,1.9682,2.1829;5.495,3.4012,.7065;2.5496,.3211,.2153;4.5418,-.7578,-.2227;2.4648,1.5594,1.1187;3.8849,-.2737,-1.5069;1.1989,-.384,.1449;4.9701,-2.2061,-.2364;.1078,.1203,-.5601;1.0061,-1.5831,.8262;-1.1114,-.5396,-.6002;-.2022,-2.2537,.8148;-1.2653,-1.7303,.0951;4.2853,3.0825,.3251;5.6394,2.6916,1.847;-3.6207,-1.8298,-.0759;-4.5127,-2.3633,-.9923;-3.984,-.7369,.7006;-5.7742,-1.8079,-1.1341;-5.2401,-.1745,.5501;-6.131,-.7115,-.3666;5.3968,-.1193,.0325;2.1761,1.2566,2.1237;1.7129,2.2532,.744;4.5835,.1799,-2.2094;3.351,-1.0876,-2.0159;4.1372,-2.8624,-.4916;5.3623,-2.5088,.7336;5.7611,-2.3573,-.9719;1.8279,-2.0011,1.3893;-1.9241,-.1212,-1.1783;-.3228,-3.1821,1.3564;3.7733,3.4358,-.5561;6.5329,2.7171,2.451;-4.2226,-3.218,-1.5885;-3.2957,-.3224,1.4257;-6.4727,-2.2252,-1.8456;-5.5264,.6761,1.1526; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508504/Gau-17516.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508504/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF72/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF72 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7325 1.7267 1.3972 1.4202 1.3971 1.4079 1.3578 1.3653 1.3367 1.4359 1.3421 1.3097 1.3078 1.351 1.5352 1.5253 1.5215 1.5103 1.0972 1.0886 1.0895 1.0897 1.0984 1.3935 1.3925 1.0907 1.0892 1.0907 1.3868 1.3819 1.0803 1.3874 1.0816 1.3865 1.0816 1.0786 1.0788 1.3856 1.389 1.3856 1.0817 1.3845 1.0823 1.385 1.0809 1.3865 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.9745 107.2804 120.4549 121.6138 109.6165 128.5234 102.6546 102.5406 106.9683 108.9844 109.6567 108.7596 111.8104 110.5584 101.9605 110.5099 109.0326 114.8273 110.344 109.8287 111.3006 108.0711 109.2976 109.4818 110.4516 108.1533 102.8126 108.8028 111.4049 113.5631 111.423 108.7374 123.3261 119.872 116.7932 111.2623 111.1388 110.1602 108.4263 108.2179 107.5079 121.8698 116.0761 122.054 122.3343 118.8733 118.7911 119.4348 119.468 121.0958 119.4413 120.6574 119.9005 122.8461 117.1801 119.9358 110.2365 123.0698 126.693 114.9478 121.7643 123.2849 117.7188 121.929 120.2819 119.9615 119.7408 120.2958 119.7454 120.6318 119.6224 119.6783 120.0633 120.2569 119.8356 119.9555 120.207 119.7993 119.708 120.4925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -2.2934 -119.7158 119.1378 -17.2274 -139.7406 99.452 22.9952 140.5653 -97.0654 -32.9166 -153.6146 86.5211 -30.6415 151.6046 133.445 -49.5979 175.3153 0.5596 -93.3469 26.9018 144.3849 80.335 -159.4163 -41.9332 -0.6855 179.6139 -174.9756 5.3238 -0.2736 179.123 0.4759 -179.8371 -0.121 -179.5073 59.072 -60.3403 -179.3291 -57.21 -176.6223 64.3889 179.6661 60.2539 -58.735 -166.9362 14.1702 -48.4634 132.6429 72.8716 -106.0221 30.1023 147.4761 -89.3229 149.6152 -93.0109 30.1901 -85.6235 31.7503 154.9513 59.8743 -61.0626 179.8892 -54.7622 -175.6992 65.2527 -179.7936 59.2694 -59.7787 0.3237 -179.6288 179.249 -0.7035 178.9516 -0.6294 -0.0128 -179.5938 -179.0438 1.3837 0.9113 -178.6612 0.5086 -179.8106 -179.9101 -0.2293 -178.0808 -0.3866 1.4845 179.1787 177.5203 -0.3022 -2.1629 -179.9854 176.8505 -2.6487 -0.1589 -179.6582 -177.3084 2.4468 -0.4278 179.3274 0.6705 -179.7588 -179.833 -0.2623 0.4986 -179.9951 -179.2591 0.2472 179.552 -0.6009 -0.0178 179.8293 179.8621 0.0148 0.357 -179.4902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 739 A 712 A 1142 739 2705.0260864808 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.39D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.11D-07 NBFU= 709 Berny optimization. local minimum Step number 22 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00315 0.00338 0.00503 0.00589 0.00858 0.00961 0.01554 0.01824 0.02202 0.02248 0.02251 0.02253 0.02260 0.02261 0.02266 0.02270 0.02275 0.02277 0.02280 0.02280 0.02282 0.02284 0.02286 0.02302 0.02592 0.02626 0.02807 0.03244 0.03510 0.04090 0.04160 0.04529 0.04911 0.05236 0.05563 0.05766 0.05840 0.05860 0.06708 0.08354 0.09235 0.09513 0.10768 0.11005 0.11224 0.12698 0.14940 0.15173 0.15815 0.15971 0.15977 0.15997 0.15999 0.16001 0.16002 0.16004 0.16017 0.16035 0.16075 0.16451 0.19099 0.20855 0.21436 0.22013 0.22481 0.23077 0.23454 0.23618 0.24108 0.24393 0.24669 0.24923 0.25001 0.25534 0.26434 0.28284 0.29433 0.30337 0.31224 0.32460 0.32881 0.33487 0.33894 0.34608 0.34727 0.34786 0.34829 0.34913 0.34960 0.35200 0.35615 0.35723 0.35793 0.35840 0.35879 0.35931 0.36013 0.36184 0.36260 0.36836 0.38880 0.39649 0.40025 0.40844 0.42360 0.43448 0.43478 0.43624 0.44436 0.46068 0.47496 0.47812 0.47968 0.48077 0.48196 0.48378 0.48436 0.51335 0.52521 0.53386 0.55147 0.55906 0.58524 0.63358 0.70654 -1.54157051e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33507 3.32228 2.67727 2.72376 2.69324 2.70030 2.59824 2.61755 2.56939 2.73900 2.55611 2.49869 2.49589 2.57723 2.92050 2.89330 2.88030 2.86093 2.07121 2.05683 2.05727 2.05980 2.07396 2.64674 2.64722 2.06508 2.06261 2.06653 2.63216 2.62141 2.04318 2.63151 2.04250 2.63162 2.04572 2.03723 2.03956 2.62699 2.63369 2.63276 2.04613 2.62886 2.04662 2.62920 2.04510 2.63272 2.04521 1.90391 1.87792 2.09478 2.12221 1.91074 2.24431 1.78871 1.79229 1.86343 1.90947 1.90903 1.89012 1.95592 1.93414 1.76663 1.90853 1.89732 2.02638 1.92320 1.93189 1.94565 1.88080 1.90576 1.90092 1.91696 1.91326 1.79454 1.88558 1.92924 1.98919 1.94117 1.91965 2.15992 2.08325 2.03982 1.92934 1.92477 1.92214 1.89728 1.90082 1.88872 2.13436 2.01929 2.12952 2.13388 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-0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33509 3.32230 2.67725 2.72375 2.69323 2.70030 2.59824 2.61755 2.56940 2.73900 2.55610 2.49868 2.49590 2.57722 2.92051 2.89330 2.88030 2.86094 2.07121 2.05683 2.05727 2.05980 2.07396 2.64673 2.64723 2.06508 2.06261 2.06653 2.63216 2.62141 2.04319 2.63151 2.04250 2.63163 2.04572 2.03723 2.03956 2.62699 2.63369 2.63276 2.04613 2.62886 2.04662 2.62920 2.04510 2.63271 2.04521 1.90392 1.87792 2.09476 2.12221 1.91072 2.24433 1.78873 1.79230 1.86344 1.90947 1.90903 1.89012 1.95591 1.93414 1.76664 1.90854 1.89732 2.02637 1.92321 1.93189 1.94565 1.88079 1.90578 1.90092 1.91698 1.91325 1.79454 1.88557 1.92925 1.98919 1.94118 1.91964 2.15992 2.08325 2.03981 1.92934 1.92478 1.92214 1.89729 1.90081 1.88872 2.13435 2.01929 2.12953 2.13388 2.05885 2.09046 2.08208 2.09217 2.10893 2.08241 2.11912 2.08165 2.14632 2.03741 2.09858 1.92582 2.13888 2.21840 2.00716 2.12367 2.15231 2.05758 2.11489 2.10884 2.08934 2.08110 2.11274 2.08764 2.09116 2.10438 2.08294 2.10400 2.09624 2.08413 2.10345 2.09558 2.08582 2.08393 2.11343 0.15615 -1.88560 2.27601 -0.47034 -2.61762 1.55460 0.25693 2.31145 -1.83295 -0.53904 -2.64770 1.53432 -0.42310 2.76357 2.19004 -1.01678 3.04331 0.00901 -1.68262 0.40234 2.47934 1.32944 -2.86878 -0.79178 -0.00925 3.11914 -3.03388 0.09452 -0.00619 3.12558 0.00504 -3.12260 0.00090 -3.13069 1.02512 -1.04786 3.13984 -0.99972 -3.07270 1.11499 3.13147 1.05849 -1.03700 -2.95437 0.20958 -0.89138 2.27258 1.22221 -1.89703 0.60584 2.64192 -1.45915 2.66976 -1.57734 0.60477 -1.39991 0.63617 2.81828 1.03073 -1.06785 3.13200 -0.95348 -3.05206 1.14779 3.12054 1.02196 -1.06138 0.01762 -3.13159 3.13736 -0.01185 3.12304 -0.01890 0.00229 -3.13965 -3.13303 0.01120 0.01571 -3.12325 0.00320 -3.14060 -3.13804 0.00134 -3.10473 -0.00974 0.03420 3.12919 3.09837 0.00055 -0.04105 -3.13888 3.07931 -0.05842 0.00271 -3.13501 -3.08438 0.05959 -0.00993 3.13403 0.00569 -3.14044 -3.13985 -0.00279 0.00863 3.14132 -3.13536 -0.00266 3.13567 -0.00695 -0.00140 3.13916 3.14032 -0.00025 0.00758 -3.13298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000423 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.172307e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7648 1.7581 1.4167 1.4414 1.4252 1.4289 1.3749 1.3851 1.3597 1.4494 1.3526 1.3222 1.3208 1.3638 1.5455 1.5311 1.5242 1.5139 1.096 1.0884 1.0887 1.09 1.0975 1.4006 1.4008 1.0928 1.0915 1.0936 1.3929 1.3872 1.0812 1.3925 1.0808 1.3926 1.0826 1.0781 1.0793 1.3901 1.3937 1.3932 1.0828 1.3911 1.083 1.3913 1.0822 1.3932 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0862 107.597 120.0221 121.5939 109.4773 128.5894 102.4853 102.6905 106.7667 109.4046 109.3794 108.2957 112.0662 110.8183 101.2206 109.3509 108.7085 116.1029 110.1914 110.6893 111.4777 107.7617 109.1922 108.9148 109.834 109.6216 102.8196 108.0355 110.5373 113.9723 111.2211 109.9877 123.7543 119.3612 116.8729 110.543 110.281 110.1305 108.7064 108.9089 108.2156 122.2896 115.6968 122.0123 122.2621 117.9634 119.7745 119.2949 119.8725 120.8324 119.313 121.4168 119.2701 122.975 116.7349 120.2395 110.341 122.549 127.1051 115.0031 121.6767 123.3177 117.8907 121.1745 120.8274 119.7104 119.2381 121.0511 119.6131 119.8148 120.5719 119.3437 120.5502 120.1056 119.4119 120.5185 120.0676 119.5092 119.4006 121.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 8.9468 -108.0364 130.4067 -26.9496 -149.9801 89.071 14.7214 132.4367 -105.0195 -30.8861 -151.7036 87.908 -24.24 158.3427 125.4772 -58.2606 174.3669 0.5143 -96.4073 23.0533 142.057 76.1715 -164.3679 -45.3642 -0.5289 178.7142 -173.8275 5.4157 -0.3525 179.0828 0.2889 -178.9111 0.0502 -179.3748 58.7391 -60.0352 179.9015 -57.2753 -176.0496 63.887 179.4238 60.6495 -59.4138 -169.2714 12.0095 -51.0707 130.2102 70.0289 -108.6902 34.7136 151.3724 -83.6012 152.9672 -90.374 34.6524 -80.2077 36.4511 161.4776 59.0595 -61.18 179.4538 -54.627 -174.8665 65.7674 178.7968 58.5573 -60.8089 1.0087 -179.4279 179.7572 -0.6794 178.938 -1.0825 0.1319 -179.8886 -179.5091 0.6418 0.9005 -178.9485 0.1832 -179.9434 -179.7959 0.0775 -177.8879 -0.5579 1.9596 179.2896 177.5236 0.0314 -2.3525 -179.8447 176.4313 -3.347 0.1555 -179.6228 -176.722 3.414 -0.5694 179.5666 0.3256 -179.9343 -179.9002 -0.1601 0.4944 179.9845 -179.6426 -0.1525 179.6608 -0.3983 -0.0805 179.8604 179.927 -0.014 0.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0516127918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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9.489685 10.384388 11.529383 7.938405 10.057134 8.078323 9.606988 6.562120 10.843400 5.541871 6.528485 4.341587 5.559244 4.353282 10.272390 11.525974 2.407010 2.793557 1.391132 2.424573 0.000000 6.792770 1.758077 9.759064 9.298185 4.147483 10.508260 11.466427 12.497384 8.805702 10.837181 9.097378 10.257914 7.389179 11.563038 6.295293 7.350228 5.011545 6.302184 5.018673 11.212409 12.574491 2.763997 2.403443 2.404103 1.391313 1.393173 0.000000 5.663024 13.149209 2.071769 2.727341 8.248610 2.770593 2.816214 3.176976 2.813453 1.096038 3.316859 2.162791 4.212459 2.160047 5.336405 4.744124 6.594002 6.115883 6.919560 2.992050 3.014660 9.254250 10.227426 9.535465 11.362662 10.737327 11.582346 0.000000 4.080722 10.453370 2.661480 3.342665 6.288337 2.061064 2.534838 4.229361 2.159558 3.820821 1.088427 4.287401 2.762111 4.997506 3.563737 3.380306 4.633711 4.483846 5.010010 3.345790 3.782318 7.000570 8.241074 6.789728 9.170696 7.884959 9.000579 3.848093 0.000000 2.704655 9.886169 3.355897 2.690743 6.349836 2.079285 3.259594 3.995139 2.171486 4.173366 1.088659 4.014185 2.766222 5.590907 2.965975 3.945626 4.206867 4.947932 5.049453 2.770404 4.136552 6.839883 7.940845 6.610991 8.739818 7.543385 8.549922 4.200065 1.779231 0.000000 4.845849 12.541839 3.242543 2.048028 8.017453 3.949914 4.674377 4.192429 3.198019 2.204826 4.133362 1.090000 4.267089 3.129137 4.926975 5.112745 6.146049 6.298313 6.741887 3.622244 4.742696 8.892377 9.609051 9.345724 10.679924 10.436446 11.048265 2.429533 5.032420 4.554671 0.000000 4.483534 11.467800 2.751640 2.084873 6.564168 4.579540 5.305138 5.497385 2.799840 2.176839 4.216487 1.097493 3.298093 2.702238 4.022072 3.843819 5.012323 4.872072 5.374717 4.724241 5.760466 7.551453 8.214839 8.181586 9.382887 9.347604 9.885318 3.064231 4.922159 4.678292 1.791760 0.000000 6.378609 12.674815 2.665748 3.861825 7.102306 5.279393 5.412657 6.221595 3.735035 2.155764 5.034685 2.809577 4.200866 1.092792 5.390453 3.971327 6.195616 4.997022 6.023938 5.787710 5.962510 8.345399 9.130062 9.016550 10.439721 10.335952 10.973999 3.068569 5.309386 5.874279 3.519615 2.504474 0.000000 7.127891 13.692926 2.677972 4.403035 8.158496 4.799360 4.493832 5.502862 4.047710 2.151493 4.911735 3.504495 4.882948 1.091488 6.222780 4.686449 7.168712 5.866972 7.011102 5.384093 4.943408 9.390882 10.335975 9.870345 11.620209 11.203138 12.002039 2.490078 5.020620 5.922655 4.070236 3.724834 1.775000 0.000000 7.114911 14.083288 3.361998 4.181831 8.707034 5.225458 5.205669 5.511171 4.410982 2.151152 5.456709 2.886575 5.333713 1.093558 6.488836 5.425338 7.501549 6.593001 7.542998 5.404300 5.356726 9.885591 10.676058 10.477422 11.940875 11.758200 12.425365 2.503153 5.886779 6.318743 3.071054 3.004648 1.778931 1.770153 0.000000 4.908462 10.045704 2.274829 3.819848 4.494954 4.676045 4.978477 6.566621 2.685562 3.474403 3.663101 3.985124 2.133496 3.740392 3.363823 1.081207 3.854237 2.140775 3.380092 5.737497 6.107136 5.710332 6.790255 6.126883 8.045886 7.490128 8.337304 4.294300 3.414877 4.344387 5.069432 3.854215 3.329427 3.823586 4.804053 0.000000 2.774459 5.765241 5.811184 5.058505 2.704473 6.603630 7.676260 8.492439 4.731679 6.740589 5.240841 6.043226 3.415136 7.616837 2.146628 3.853786 1.080843 3.398941 2.156433 7.200675 8.678575 2.611823 3.342246 2.863098 4.110705 3.723580 4.257222 7.462670 5.434103 4.757507 6.804072 5.760795 7.160044 8.181261 8.411264 4.934939 0.000000 5.619765 8.361669 4.694002 5.684670 2.556576 6.825008 7.259822 8.855444 4.690748 5.826482 5.561690 5.994836 3.425111 5.958492 3.857947 2.159115 3.390038 1.082550 2.141354 7.882445 8.457294 3.889626 4.895417 4.538016 6.197188 5.917060 6.614868 6.723878 5.219033 5.901312 7.068908 5.563620 5.261248 6.089493 6.953037 2.488440 4.287024 0.000000 4.159462 12.109688 4.148544 2.777434 8.608776 2.135630 3.238994 2.150487 3.392956 4.007102 2.847160 3.603280 4.644890 5.480460 4.959678 5.880848 6.330243 7.078780 7.266047 1.078053 3.154862 9.157242 10.087576 9.098495 10.897558 9.980137 10.836103 3.549412 3.831303 2.749985 3.430717 4.584393 6.086718 5.971036 5.761710 6.045054 6.798796 8.021041 0.000000 7.585787 14.958424 4.842698 5.431469 10.679602 3.132018 2.100477 2.154497 5.217922 4.637219 4.472681 5.532143 6.648235 5.479576 7.613771 7.255058 8.912052 8.596669 9.342580 3.137799 1.079289 11.510553 12.671364 11.396194 13.650494 12.468356 13.544713 3.622618 4.629710 5.167202 5.527703 6.566004 6.470498 5.218164 5.710012 6.804267 9.690619 9.191489 4.167846 0.000000 6.419637 4.887630 8.397941 8.102461 2.582891 9.964592 10.874132 11.893087 7.737592 9.264835 8.577700 8.651141 6.250818 9.641374 5.446060 5.909798 4.122441 4.734418 3.660886 10.658062 11.950204 2.138991 1.082767 3.394142 2.160917 3.876132 3.393626 10.209603 8.602182 8.328124 9.474874 7.979711 8.835995 10.165283 10.408309 6.790789 3.772321 4.862889 10.318182 12.892592 0.000000 5.085742 4.881138 7.035654 7.077399 2.661270 7.730734 8.492622 9.861589 6.211006 8.310213 6.303041 8.089895 4.859650 9.075057 4.127073 4.692822 3.096776 3.823932 2.891093 8.668215 9.699986 2.148544 3.397793 1.083023 3.877814 2.154249 3.391499 8.956047 5.960961 5.935787 9.004749 7.927057 8.636286 9.320259 10.053674 5.574624 3.002152 4.215469 8.545717 10.588856 4.279459 0.000000 7.572550 2.862379 10.398591 9.847693 4.529754 11.525615 12.526832 13.441796 9.535271 11.313323 10.126718 10.598793 8.080008 11.867569 7.018012 7.955566 5.685281 6.827725 5.573156 12.149183 13.591061 3.392015 2.155215 3.877048 1.082221 3.402243 2.148829 12.175644 10.153083 9.659186 11.347413 10.028035 11.139333 12.408315 12.636643 8.920406 4.950293 7.041594 11.704038 14.578189 2.501781 4.960013 0.000000 6.464104 2.861051 9.317882 9.007521 4.568118 9.641671 10.508198 11.664690 8.328239 10.530996 8.270736 10.131465 7.043943 11.398880 6.036575 7.085213 4.978219 6.219949 5.089676 10.429263 11.643827 3.392711 3.875787 2.153068 3.401731 1.082278 2.150149 11.129724 8.020708 7.673990 10.943380 9.973232 10.969438 11.712508 12.332935 8.020412 4.378667 6.602100 10.158095 12.568869 4.958394 2.491578 4.290348 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2315,-1.5875,1.4514;-7.7339,-1.5517,.0833;3.2864,1.2316,-.4867;2.8711,-.0559,1.3499;-2.962,1.8719,-.5337;4.1452,-1.4924,-.7377;5.0366,-1.1442,-1.7035;6.0914,-2.162,.0239;2.4742,.1783,.0013;4.3234,1.5112,.4744;2.7509,-1.1042,-.8155;3.6568,1.0616,1.7693;1.0011,.5825,-.1029;4.7013,2.975,.3931;-.0464,-.1348,.4885;.651,1.7162,-.8476;-1.3761,.2598,.3606;-.666,2.1244,-.9999;-1.6818,1.3908,-.3922;4.7985,-2.0912,.2843;6.1831,-1.5705,-1.2015;-4.0436,1.0219,-.3722;-5.0224,1.3823,.5469;-4.1893,-.1181,-1.1606;-6.1627,.594,.686;-5.3226,-.9122,-1.0181;-6.3009,-.549,-.0951;5.1883,.8752,.2535;2.5172,-.9137,-1.8613;2.1313,-1.919,-.4449;4.3561,.7158,2.5305;3.0148,1.851,2.1805;3.8324,3.607,.5928;5.0855,3.2119,-.6006;5.4813,3.2035,1.1247;1.4458,2.2821,-1.3135;-2.1558,-.3101,.8458;-.9212,3.0024,-1.5794;4.2943,-2.4344,1.1732;7.1129,-1.4597,-1.7382;-4.8856,2.2766,1.1417;-3.4198,-.3797,-1.8764;-6.9336,.8624,1.3965;-5.4508,-1.8006,-1.6229; 0.4253561 0.0638008 0.0598154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 710 710 710 710 710 MxSgAt= 44 MxSgA2= 44. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.14D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 -7.00622183e-01 1.22940554e+00 2.82757538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001162543 0.013116631 -0.007954738 -0.013224466 0.005968083 -0.001569559 0.002538574 -0.007751966 0.012335354 -0.000167158 0.011862727 -0.009875456 0.000462904 -0.012332541 0.001247161 -0.011455723 -0.000651320 -0.004728110 0.000898269 -0.010323691 0.016264691 0.011537662 0.008526978 -0.005240137 -0.011259814 0.001636836 0.006329051 0.009538643 -0.002475036 -0.004617185 -0.007771735 0.002287700 0.003143181 0.007024597 -0.005607248 -0.008353743 0.000264970 -0.000847156 0.000714550 0.001716252 -0.003867565 0.000373707 -0.001082465 -0.004158270 0.002636473 0.003259740 -0.003362422 0.003704144 -0.003924339 0.001290090 -0.003404138 0.000947635 -0.004437320 0.002343796 0.005741805 0.003808025 0.001278320 -0.008641453 0.006143326 -0.013501727 0.016053531 0.002079880 0.008184274 -0.006232972 0.003621457 -0.001899351 0.000381101 -0.004516569 -0.002804851 0.002397779 0.002169722 0.004333278 -0.002673053 -0.002858534 -0.004061400 -0.000300361 0.004296697 0.003591647 0.005648796 -0.002581212 0.000788631 -0.000987918 0.001435804 0.000744156 0.000837126 -0.001685110 -0.000039326 0.000508213 -0.000508106 -0.001616958 -0.000026237 0.001130288 -0.000030874 -0.001498843 -0.000258620 0.000982675 -0.002036909 -0.000054297 -0.000039560 0.000100790 0.000437157 0.002107650 0.001682096 0.000230693 -0.001815221 0.001860366 0.000981836 -0.000162151 -0.000374276 -0.000599476 0.000643653 -0.001448752 -0.000703631 0.000033766 -0.000506119 -0.000955182 -0.000008835 0.000448490 -0.000061678 0.000386916 0.001476428 -0.000598981 0.000055537 0.001396624 -0.000656741 -0.000300513 -0.001098519 -0.000039235 -0.000625127 -0.000848735 0.000867977 0.000426348 0.016264691 0.005078881 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94359169850 -2044.94359877418 -0.000007075681 -2044.94359877749 -0.000000003304 -2044.94359884430 -0.000000066811 -2044.94359884747 -0.000000003171 -2044.94359884819 -0.000000000727 -2044.94359884836 -0.000000000166 -2044.94359884845 -0.000000000092 -2044.94359884844 0.000000000015 -2044.94359885 9 2.038244217619e+03 -1.017465290566e+04 3.407982418454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT250625.400S Mon Jul 5 13:25:08 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.539172 0.351622 0.145257 0.126036 0.036243 0.159565 -0.072491 -0.127639 -0.547147 0.264283 -0.909159 -0.222113 0.342331 -0.653497 -0.025325 -0.098433 0.271946 -0.245979 -1.085246 -0.020617 -0.073034 -0.679976 -0.080714 0.197867 -0.587552 -0.526879 0.830436 0.181860 0.191044 0.199984 0.174432 0.161714 0.150964 0.168205 0.149072 0.149317 0.169947 0.131732 0.150188 0.128279 0.133771 0.146261 0.152814 0.151458 -0.00000 -101.56475 -101.56396 -19.18785 -19.15234 -19.14978 -14.40505 -14.34096 -14.30797 -10.31013 -10.26573 -10.26128 -10.26109 -10.25352 -10.24309 -10.24007 -10.23738 -10.23179 -10.21953 -10.20957 -10.20832 -10.20770 -10.20582 -10.20406 -10.20256 -10.20078 -10.19498 -10.17933 -9.47967 -9.47849 -7.24430 -7.24312 -7.23459 -7.23392 -7.23329 -7.23300 -1.11843 -1.10831 -1.08447 -1.01943 -0.91567 -0.91184 -0.90875 -0.86315 -0.85472 -0.84946 -0.82423 -0.78634 -0.78161 -0.76506 -0.75530 -0.73799 -0.70819 -0.67072 -0.65207 -0.64795 -0.63526 -0.62541 -0.61602 -0.60533 -0.59679 -0.57399 -0.55567 -0.54792 -0.52805 -0.51937 -0.51497 -0.50781 -0.50180 -0.48061 -0.47748 -0.47174 -0.46707 -0.45979 -0.45701 -0.45230 -0.44391 -0.43947 -0.43609 -0.43280 -0.42737 -0.42238 -0.41676 -0.41018 -0.40369 -0.40212 -0.39867 -0.39137 -0.37943 -0.37611 -0.36056 -0.35748 -0.34517 -0.33605 -0.33329 -0.32765 -0.32547 -0.30374 -0.29742 -0.28983 -0.28573 -0.28220 -0.27457 -0.27149 -0.26445 -0.24689 -0.05089 -0.04336 -0.03490 -0.02910 -0.01275 -0.00872 -0.00115 -0.00064 0.00561 0.00899 0.01269 0.01770 0.01943 0.02505 0.02814 0.02919 0.03123 0.03591 0.04161 0.04417 0.04729 0.04883 0.05160 0.05545 0.05687 0.06354 0.06481 0.06642 0.07016 0.07367 0.07433 0.08040 0.08205 0.08267 0.08519 0.09189 0.09489 0.09707 0.10114 0.10154 0.10646 0.10878 0.10975 0.11437 0.11622 0.11847 0.12030 0.12160 0.12504 0.12596 0.13019 0.13214 0.13552 0.13851 0.13875 0.14219 0.14513 0.14823 0.15033 0.15559 0.15702 0.16066 0.16230 0.16340 0.16955 0.17420 0.17661 0.17846 0.17951 0.18169 0.18387 0.18592 0.18890 0.18964 0.19079 0.19414 0.19657 0.19959 0.20037 0.20124 0.20413 0.20575 0.20730 0.20953 0.21420 0.21811 0.21921 0.22057 0.22368 0.22504 0.22653 0.23136 0.23314 0.23435 0.23789 0.24050 0.24478 0.24504 0.24707 0.24799 0.25096 0.25493 0.25897 0.25973 0.26384 0.26749 0.27004 0.27077 0.27303 0.27471 0.27824 0.28024 0.28237 0.28512 0.28980 0.29330 0.29375 0.29724 0.29865 0.30359 0.30754 0.30953 0.31437 0.31666 0.31821 0.32294 0.32361 0.32871 0.33335 0.33659 0.33914 0.34241 0.34369 0.34919 0.35554 0.36095 0.36693 0.36816 0.37189 0.37628 0.38323 0.38601 0.39131 0.40304 0.40747 0.40972 0.42289 0.42518 0.43017 0.43079 0.44139 0.44370 0.44970 0.45184 0.45545 0.46073 0.46396 0.46515 0.47170 0.47431 0.47900 0.48474 0.49000 0.49770 0.50590 0.51398 0.51562 0.52562 0.52657 0.53415 0.54103 0.54847 0.55279 0.55676 0.56158 0.56641 0.57415 0.57558 0.58362 0.58860 0.59536 0.59886 0.60219 0.60690 0.60946 0.61187 0.61574 0.62158 0.62391 0.63103 0.63261 0.64140 0.64875 0.65183 0.65617 0.66405 0.66509 0.66826 0.67002 0.67382 0.67870 0.68406 0.68759 0.69339 0.69780 0.70313 0.70627 0.70945 0.71584 0.71982 0.72373 0.72614 0.73037 0.73396 0.73763 0.74153 0.74715 0.75075 0.75517 0.75721 0.77084 0.77856 0.78763 0.79530 0.80277 0.81222 0.81980 0.82514 0.82692 0.83347 0.84053 0.84488 0.84734 0.85198 0.85885 0.86030 0.86908 0.87248 0.87982 0.88394 0.88698 0.89105 0.89390 0.89917 0.91100 0.91753 0.92000 0.92546 0.93367 0.93483 0.94138 0.94840 0.95307 0.95455 0.96579 0.96807 0.97024 0.97419 0.98518 0.99095 0.99983 1.00540 1.01255 1.02087 1.02449 1.02921 1.03010 1.03979 1.04620 1.04810 1.06023 1.06395 1.06994 1.08332 1.08810 1.09210 1.10043 1.10685 1.11058 1.11840 1.13502 1.14738 1.15203 1.17017 1.18068 1.19702 1.19780 1.20485 1.21647 1.22471 1.23171 1.24520 1.26761 1.27843 1.27877 1.28365 1.29324 1.29899 1.30915 1.31669 1.31977 1.33823 1.34171 1.35030 1.36175 1.36534 1.37780 1.38314 1.40892 1.42377 1.42708 1.44951 1.45417 1.45862 1.47356 1.47792 1.47941 1.49389 1.50524 1.51022 1.51518 1.52872 1.53684 1.53797 1.55103 1.55377 1.56349 1.57050 1.57961 1.58563 1.58644 1.59429 1.60129 1.60490 1.60886 1.61016 1.62130 1.63047 1.64733 1.64825 1.65617 1.66368 1.66743 1.67330 1.68623 1.69854 1.70161 1.70242 1.71217 1.71591 1.72419 1.72969 1.73139 1.74265 1.74716 1.75574 1.75870 1.76032 1.78228 1.78533 1.79673 1.81291 1.82287 1.84207 1.84518 1.85365 1.86441 1.86945 1.88123 1.88908 1.89651 1.89775 1.90620 1.90913 1.91477 1.92413 1.92688 1.93187 1.94079 1.95041 1.95054 1.96522 1.97194 1.98682 1.99637 2.00334 2.01358 2.02161 2.03405 2.04160 2.04382 2.05445 2.05991 2.06761 2.08177 2.09124 2.09210 2.10108 2.10557 2.12988 2.13601 2.16671 2.17337 2.18087 2.20782 2.21690 2.23028 2.24262 2.25908 2.26084 2.27638 2.28275 2.29440 2.30542 2.30988 2.31416 2.32500 2.33242 2.35046 2.36785 2.38205 2.38551 2.39102 2.39442 2.40269 2.42266 2.42824 2.43321 2.45648 2.46351 2.49022 2.50580 2.50879 2.52328 2.52886 2.53843 2.54756 2.56385 2.58172 2.58283 2.59939 2.60840 2.61456 2.62126 2.63041 2.63227 2.64037 2.64767 2.65636 2.66510 2.67446 2.67544 2.68483 2.69358 2.69909 2.70550 2.70972 2.71541 2.73342 2.73842 2.74849 2.76098 2.76455 2.78330 2.78869 2.79542 2.80034 2.80268 2.80777 2.81751 2.82776 2.84115 2.84681 2.85823 2.86408 2.87599 2.88116 2.89008 2.89536 2.91088 2.92045 2.92373 2.92756 2.93696 2.94918 2.96589 2.97119 2.99555 3.01391 3.01796 3.04242 3.06316 3.07121 3.09207 3.09600 3.10907 3.11791 3.13040 3.13433 3.14615 3.14918 3.17138 3.19246 3.19962 3.20368 3.21852 3.22930 3.26051 3.28758 3.30950 3.31643 3.35347 3.37474 3.40028 3.43950 3.44300 3.45922 3.49040 3.51993 3.53385 3.55427 3.58111 3.59629 3.62912 3.66848 3.67125 3.67756 3.74355 3.76415 3.79578 3.80374 3.81172 3.82199 3.84781 3.85871 3.89292 3.96050 3.96511 3.99830 4.00849 4.06963 4.07617 4.10326 4.11249 4.12529 4.13620 4.14819 4.15265 4.19547 4.23436 4.26299 4.33783 4.34220 4.46737 4.65583 4.81225 4.81775 4.83832 5.10762 5.12931 5.19913 5.24366 5.41745 5.44060 5.44320 5.51202 5.56557 5.77083 5.87732 9.77279 9.83303 23.51408 23.54534 23.74472 23.82124 23.87501 23.88765 23.88811 23.89397 23.94114 23.94305 23.95080 23.95893 23.96754 24.02140 24.03008 24.07212 24.07845 24.15837 24.16136 25.82576 25.93432 26.12049 26.37444 26.59644 26.75599 35.49174 35.54654 35.68809 49.96179 49.97374 50.00373 215.76378 215.83749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.537550 0.359061 0.111579 0.100206 0.030134 0.177121 -0.098747 -0.124384 -0.549570 0.189889 -0.802762 -0.171827 0.183321 -0.634796 -0.006875 -0.002331 0.375366 -0.320745 -1.108319 -0.063851 -0.078555 -0.646639 -0.010119 0.128359 -0.619997 -0.527639 0.843998 0.192039 0.188298 0.198494 0.174780 0.157634 0.152351 0.169340 0.150377 0.153763 0.173175 0.133877 0.160976 0.133230 0.136635 0.144825 0.155929 0.154851 -0.00000 -5.88611155e-01 1.16855465e+00 2.68359556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4961 2.9702 0.6821 3.3949 -192.9071 -169.6869 -171.0608 11.8000 3.2078 5.8889 -15.0222 8.1981 6.8241 11.8000 3.2078 5.8889 -2.3736 13.4068 19.0190 -6.2556 136.4911 36.2767 -8.2642 2.9317 2.7306 -6.2265 -20743.3689 -2407.6483 -1061.3441 437.8475 -335.0418 159.7654 -25.8275 73.5796 -10.1868 -3770.4768 -3339.8299 -544.9495 220.7075 -1.1566 28.2820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2044.9435988 5.804E-9 2.682E-6 -6.6726034,1.7418978,4.9307056,-11.3537002,-4.7776564,2.8230286 C01 [X(C19H17Cl2N3O3)] -0.3312693 -1.2387573 -0.3738194 0.000001689 0.000002407 -0.000002628 -0.000002410 -0.000000247 -0.000003249 -0.000001139 0.000007153 -0.000003762 -0.000000484 -0.000001167 0.000000416 0.000003675 -0.000001034 0.000001433 -0.000009328 0.000001253 -0.000005875 0.000004124 0.000002136 -0.000005735 0.000002367 -0.000001366 0.000000790 0.000004463 -0.000007412 0.000002078 -0.000003488 -0.000001289 0.000003682 -0.000001539 0.000004175 -0.000001054 -0.000000913 -0.000000204 0.000002628 -0.000000631 0.000006963 -0.000004448 0.000000171 0.000001019 0.000003058 0.000004373 -0.000005678 0.000003384 -0.000002505 -0.000003918 0.000001825 -0.000004016 -0.000003434 0.000000266 0.000004427 0.000001419 0.000002344 -0.000004620 0.000000831 -0.000001471 -0.000004632 -0.000002348 0.000000217 0.000004583 0.000004613 0.000007995 -0.000001454 0.000000345 -0.000002317 0.000001441 -0.000001192 -0.000000336 0.000001769 -0.000000648 -0.000001104 -0.000001137 -0.000001309 -0.000001878 -0.000001885 0.000001079 -0.000001505 0.000004072 -0.000002781 -0.000001311 0.000000591 0.000001509 0.000002785 -0.000000844 0.000001091 -0.000000572 -0.000002684 0.000001117 0.000000597 0.000000720 -0.000001228 0.000000189 0.000001404 -0.000001577 -0.000000043 0.000000137 -0.000000258 0.000002690 0.000000803 0.000000713 0.000002344 0.000000698 -0.000000140 0.000001794 -0.000000285 0.000000444 0.000001722 0.000000530 -0.000000148 -0.000001036 -0.000000027 0.000000172 0.000001394 0.000000308 0.000000014 -0.000000779 0.000000043 0.000002239 0.000000278 0.000001062 -0.000001726 -0.000000030 -0.000000305 0.000000585 -0.000001115 0.000001064 -0.000002058 -0.000001175 -0.000000186 -0.000000115 -0.000002483 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0777,1.6615,-1.3571;-7.8085,.0371,-.6576;3.4716,-.6504,.6854;2.9489,.6514,-1.1133;-2.5227,-2.4585,.1825;3.7685,2.1647,1.1414;4.6385,1.9291,2.1594;5.5986,3.2367,.5779;2.5087,.2602,.1846;4.6095,-.667,-.1991;2.4734,1.5164,1.084;3.9635,-.2686,-1.5209;1.1377,-.4203,.1461;5.2558,-2.0355,-.1594;.0168,.1234,-.4938;.9602,-1.6452,.8022;-1.2175,-.5221,-.4963;-.2607,-2.3033,.8242;-1.3526,-1.7366,.1715;4.3658,2.9404,.2081;5.7144,2.5953,1.7759;-3.7336,-1.8189,-.0258;-4.5557,-2.2972,-1.0396;-4.1527,-.78,.8033;-5.8137,-1.7307,-1.2336;-5.4047,-.2062,.6069;-6.2256,-.687,-.4109;5.3173,.105,.124;2.2062,1.2183,2.0962;1.7365,2.2221,.7042;4.6358,.2512,-2.2035;3.5171,-1.1367,-2.0225;4.5418,-2.8057,-.4615;5.606,-2.2594,.8498;6.1158,-2.0653,-.8342;1.8137,-2.0801,1.3037;-2.0556,-.0793,-1.0156;-.3828,-3.2492,1.3364;3.8701,3.2391,-.7015;6.607,2.6274,2.3817;-4.2066,-3.1095,-1.6647;-3.5017,-.4248,1.5925;-6.4652,-2.0932,-2.018;-5.745,.6011,1.2422; Gaussian 16 GINC-CIBELES2-308 PAULAPLA Optimization difenoconazole_RR CONF72 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0777,1.6615,-1.3571;-7.8085,.0371,-.6576;3.4716,-.6504,.6854;2.9489,.6514,-1.1133;-2.5227,-2.4585,.1825;3.7685,2.1647,1.1414;4.6385,1.9291,2.1594;5.5986,3.2367,.5779;2.5087,.2602,.1846;4.6095,-.667,-.1991;2.4734,1.5164,1.084;3.9635,-.2686,-1.5209;1.1377,-.4203,.1461;5.2558,-2.0355,-.1594;.0168,.1234,-.4938;.9602,-1.6452,.8022;-1.2175,-.5221,-.4963;-.2607,-2.3033,.8242;-1.3526,-1.7366,.1715;4.3658,2.9404,.2081;5.7144,2.5953,1.7759;-3.7336,-1.8189,-.0258;-4.5557,-2.2972,-1.0396;-4.1527,-.78,.8033;-5.8137,-1.7307,-1.2336;-5.4047,-.2062,.6069;-6.2256,-.687,-.4109;5.3173,.105,.124;2.2062,1.2183,2.0962;1.7365,2.2221,.7042;4.6358,.2512,-2.2035;3.5171,-1.1367,-2.0225;4.5418,-2.8057,-.4615;5.606,-2.2594,.8498;6.1158,-2.0653,-.8342;1.8137,-2.0801,1.3036;-2.0556,-.0793,-1.0156;-.3828,-3.2492,1.3364;3.8701,3.2391,-.7015;6.607,2.6274,2.3817;-4.2066,-3.1095,-1.6647;-3.5017,-.4248,1.5925;-6.4652,-2.0932,-2.018;-5.745,.6011,1.2422; Optimization difenoconazole_RR CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF72/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7648 1.7581 1.4167 1.4414 1.4252 1.4289 1.3749 1.3851 1.3597 1.4494 1.3526 1.3222 1.3208 1.3638 1.5455 1.5311 1.5242 1.5139 1.096 1.0884 1.0887 1.09 1.0975 1.4006 1.4008 1.0928 1.0915 1.0936 1.3929 1.3872 1.0812 1.3925 1.0808 1.3926 1.0826 1.0781 1.0793 1.3901 1.3937 1.3932 1.0828 1.3911 1.083 1.3913 1.0822 1.3932 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0862 107.597 120.0221 121.5939 109.4773 128.5894 102.4853 102.6905 106.7667 109.4046 109.3794 108.2957 112.0662 110.8183 101.2206 109.3509 108.7085 116.1029 110.1914 110.6893 111.4777 107.7617 109.1922 108.9148 109.834 109.6216 102.8196 108.0355 110.5373 113.9723 111.2211 109.9877 123.7543 119.3612 116.8729 110.543 110.281 110.1305 108.7064 108.9089 108.2156 122.2896 115.6968 122.0123 122.2621 117.9634 119.7745 119.2949 119.8725 120.8324 119.313 121.4168 119.2701 122.975 116.7349 120.2395 110.341 122.549 127.1051 115.0031 121.6767 123.3177 117.8907 121.1745 120.8274 119.7104 119.2381 121.0511 119.6131 119.8148 120.5719 119.3437 120.5502 120.1056 119.4119 120.5185 120.0676 119.5092 119.4006 121.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 8.9468 -108.0364 130.4067 -26.9496 -149.9801 89.071 14.7214 132.4367 -105.0195 -30.8861 -151.7036 87.908 -24.24 158.3427 125.4772 -58.2606 174.3669 0.5143 -96.4073 23.0533 142.057 76.1715 -164.3679 -45.3642 -0.5289 178.7142 -173.8275 5.4157 -0.3525 179.0828 0.2889 -178.9111 0.0502 -179.3748 58.7391 -60.0352 179.9015 -57.2753 -176.0496 63.887 179.4238 60.6495 -59.4138 -169.2714 12.0095 -51.0707 130.2102 70.0289 -108.6902 34.7136 151.3724 -83.6012 152.9672 -90.374 34.6524 -80.2077 36.4511 161.4776 59.0595 -61.18 179.4538 -54.627 -174.8665 65.7674 178.7968 58.5573 -60.8089 1.0087 -179.4279 179.7572 -0.6794 178.938 -1.0825 0.1319 -179.8886 -179.5091 0.6418 0.9005 -178.9485 0.1832 -179.9434 -179.7959 0.0775 -177.8879 -0.5579 1.9596 179.2896 177.5236 0.0314 -2.3525 -179.8447 176.4313 -3.347 0.1555 -179.6228 -176.722 3.414 -0.5694 179.5666 0.3256 -179.9343 -179.9002 -0.1601 0.4944 179.9845 -179.6426 -0.1525 179.6608 -0.3983 -0.0805 179.8604 179.927 -0.014 0.4346 -179.5064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00056 0.00243 0.00340 0.00402 0.00547 0.00641 0.00789 0.00843 0.01249 0.01305 0.01687 0.01739 0.01791 0.01812 0.01836 0.02087 0.02151 0.02303 0.02326 0.02436 0.02493 0.02606 0.02716 0.02758 0.02937 0.02952 0.03096 0.03489 0.03671 0.03770 0.04216 0.04272 0.04472 0.04544 0.04718 0.05132 0.05224 0.05785 0.05918 0.07201 0.07252 0.08240 0.09039 0.09383 0.10012 0.10304 0.10787 0.10820 0.10938 0.11231 0.11529 0.11549 0.11566 0.11592 0.11760 0.12202 0.12316 0.12526 0.14918 0.15130 0.15752 0.15974 0.16157 0.17488 0.17619 0.17797 0.18261 0.19373 0.19532 0.19734 0.20890 0.20926 0.21498 0.21799 0.21937 0.23362 0.23999 0.24610 0.24828 0.25255 0.25514 0.25844 0.28211 0.29050 0.29889 0.30108 0.30771 0.30995 0.31715 0.32545 0.33401 0.33496 0.33686 0.34042 0.34364 0.34387 0.34459 0.34914 0.35145 0.35857 0.35979 0.36112 0.36209 0.36250 0.36427 0.36594 0.36783 0.37027 0.37253 0.38502 0.39202 0.40995 0.41204 0.41242 0.43153 0.44781 0.45778 0.45913 0.46430 0.46763 0.48641 0.50841 0.51025 0.52090 0.53323 0.60009 Angle between quadratic step and forces= 77.14 degrees. 1 2 0.00008486 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33507 3.32228 2.67727 2.72376 2.69324 2.70030 2.59824 2.61755 2.56939 2.73900 2.55611 2.49869 2.49589 2.57723 2.92050 2.89330 2.88030 2.86093 2.07121 2.05683 2.05727 2.05980 2.07396 2.64674 2.64722 2.06508 2.06261 2.06653 2.63216 2.62141 2.04318 2.63151 2.04250 2.63162 2.04572 2.03723 2.03956 2.62699 2.63369 2.63276 2.04613 2.62886 2.04662 2.62920 2.04510 2.63272 2.04521 1.90391 1.87792 2.09478 2.12221 1.91074 2.24431 1.78871 1.79229 1.86343 1.90947 1.90903 1.89012 1.95592 1.93414 1.76663 1.90853 1.89732 2.02638 1.92320 1.93189 1.94565 1.88080 1.90576 1.90092 1.91696 1.91326 1.79454 1.88558 1.92924 1.98919 1.94117 1.91965 2.15992 2.08325 2.03982 1.92934 1.92477 1.92214 1.89728 1.90082 1.88872 2.13436 2.01929 2.12952 2.13388 2.05885 2.09046 2.08209 2.09217 2.10892 2.08240 2.11912 2.08166 2.14632 2.03741 2.09858 1.92581 2.13888 2.21840 2.00718 2.12366 2.15230 2.05758 2.11489 2.10884 2.08934 2.08110 2.11274 2.08764 2.09116 2.10438 2.08294 2.10400 2.09624 2.08413 2.10344 2.09558 2.08583 2.08393 2.11342 0.15615 -1.88559 2.27603 -0.47036 -2.61765 1.55458 0.25694 2.31146 -1.83294 -0.53906 -2.64773 1.53428 -0.42307 2.76360 2.18999 -1.01684 3.04328 0.00898 -1.68262 0.40236 2.47936 1.32944 -2.86876 -0.79175 -0.00923 3.11915 -3.03386 0.09452 -0.00615 3.12559 0.00504 -3.12259 0.00088 -3.13068 1.02519 -1.04781 3.13987 -0.99964 -3.07265 1.11504 3.13154 1.05853 -1.03697 -2.95434 0.20961 -0.89135 2.27260 1.22223 -1.89700 0.60587 2.64195 -1.45912 2.66978 -1.57732 0.60480 -1.39989 0.63619 2.81832 1.03078 -1.06779 3.13206 -0.95342 -3.05200 1.14786 3.12059 1.02202 -1.06131 0.01761 -3.13161 3.13736 -0.01186 3.12306 -0.01889 0.00230 -3.13965 -3.13303 0.01120 0.01572 -3.12324 0.00320 -3.14060 -3.13803 0.00135 -3.10473 -0.00974 0.03420 3.12919 3.09837 0.00055 -0.04106 -3.13888 3.07931 -0.05842 0.00271 -3.13501 -3.08438 0.05958 -0.00994 3.13403 0.00568 -3.14045 -3.13985 -0.00279 0.00863 3.14132 -3.13535 -0.00266 3.13567 -0.00695 -0.00141 3.13916 3.14032 -0.00024 0.00759 -3.13298 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00011 0.00009 -0.00015 -0.00014 0.00003 0.00002 -0.00005 -0.00008 -0.00009 -0.00004 -0.00008 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00000 -0.00004 -0.00001 -0.00000 -0.00004 -0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00013 -0.00014 -0.00014 -0.00013 -0.00014 -0.00015 -0.00012 -0.00014 -0.00014 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33509 3.32230 2.67724 2.72374 2.69324 2.70030 2.59823 2.61756 2.56940 2.73900 2.55610 2.49868 2.49590 2.57723 2.92051 2.89330 2.88030 2.86094 2.07122 2.05683 2.05727 2.05980 2.07396 2.64673 2.64723 2.06508 2.06261 2.06653 2.63217 2.62140 2.04319 2.63151 2.04250 2.63163 2.04572 2.03722 2.03956 2.62699 2.63369 2.63276 2.04613 2.62886 2.04662 2.62920 2.04510 2.63272 2.04521 1.90393 1.87792 2.09476 2.12220 1.91073 2.24434 1.78872 1.79229 1.86343 1.90946 1.90904 1.89012 1.95592 1.93415 1.76663 1.90855 1.89732 2.02636 1.92321 1.93189 1.94564 1.88078 1.90579 1.90091 1.91699 1.91325 1.79454 1.88558 1.92925 1.98919 1.94118 1.91963 2.15993 2.08325 2.03981 1.92933 1.92479 1.92213 1.89729 1.90081 1.88872 2.13434 2.01929 2.12953 2.13388 2.05885 2.09046 2.08208 2.09216 2.10894 2.08241 2.11912 2.08165 2.14633 2.03741 2.09857 1.92582 2.13889 2.21839 2.00717 2.12367 2.15230 2.05759 2.11487 2.10884 2.08934 2.08110 2.11274 2.08764 2.09116 2.10438 2.08294 2.10400 2.09624 2.08412 2.10345 2.09558 2.08582 2.08393 2.11343 0.15612 -1.88562 2.27600 -0.47033 -2.61760 1.55462 0.25695 2.31146 -1.83293 -0.53905 -2.64772 1.53430 -0.42296 2.76370 2.18984 -1.01698 3.04331 0.00900 -1.68267 0.40227 2.47927 1.32940 -2.86884 -0.79184 -0.00924 3.11915 -3.03388 0.09451 -0.00618 3.12559 0.00503 -3.12260 0.00090 -3.13069 1.02515 -1.04782 3.13987 -0.99969 -3.07265 1.11504 3.13150 1.05853 -1.03696 -2.95438 0.20957 -0.89138 2.27257 1.22220 -1.89703 0.60584 2.64193 -1.45915 2.66977 -1.57733 0.60477 -1.39991 0.63618 2.81828 1.03066 -1.06793 3.13192 -0.95355 -3.05214 1.14771 3.12047 1.02188 -1.06146 0.01762 -3.13159 3.13736 -0.01185 3.12305 -0.01890 0.00230 -3.13965 -3.13303 0.01119 0.01571 -3.12325 0.00320 -3.14061 -3.13804 0.00134 -3.10474 -0.00974 0.03419 3.12920 3.09839 0.00055 -0.04104 -3.13888 3.07931 -0.05841 0.00271 -3.13501 -3.08438 0.05958 -0.00993 3.13404 0.00568 -3.14044 -3.13985 -0.00279 0.00863 3.14132 -3.13536 -0.00266 3.13567 -0.00695 -0.00140 3.13916 3.14032 -0.00025 0.00758 -3.13298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000314 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.461328e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7648 1.7581 1.4167 1.4414 1.4252 1.4289 1.3749 1.3851 1.3597 1.4494 1.3526 1.3222 1.3208 1.3638 1.5455 1.5311 1.5242 1.5139 1.096 1.0884 1.0887 1.09 1.0975 1.4006 1.4008 1.0928 1.0915 1.0936 1.3929 1.3872 1.0812 1.3925 1.0808 1.3926 1.0826 1.0781 1.0793 1.3901 1.3937 1.3932 1.0828 1.3911 1.083 1.3913 1.0822 1.3932 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0862 107.597 120.0221 121.5939 109.4773 128.5894 102.4853 102.6905 106.7667 109.4046 109.3794 108.2957 112.0662 110.8183 101.2206 109.3509 108.7085 116.1029 110.1914 110.6893 111.4777 107.7617 109.1922 108.9148 109.834 109.6216 102.8196 108.0355 110.5373 113.9723 111.2211 109.9877 123.7543 119.3612 116.8729 110.543 110.281 110.1305 108.7064 108.9089 108.2156 122.2896 115.6968 122.0123 122.2621 117.9634 119.7745 119.2949 119.8725 120.8324 119.313 121.4168 119.2701 122.975 116.7349 120.2395 110.341 122.549 127.1051 115.0031 121.6767 123.3177 117.8907 121.1745 120.8274 119.7104 119.2381 121.0511 119.6131 119.8148 120.5719 119.3437 120.5502 120.1056 119.4119 120.5185 120.0676 119.5092 119.4006 121.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 8.9468 -108.0364 130.4067 -26.9496 -149.9801 89.071 14.7214 132.4367 -105.0195 -30.8861 -151.7036 87.908 -24.24 158.3427 125.4772 -58.2606 174.3669 0.5143 -96.4073 23.0533 142.057 76.1715 -164.3679 -45.3642 -0.5289 178.7142 -173.8275 5.4157 -0.3525 179.0828 0.2889 -178.9111 0.0502 -179.3748 58.7391 -60.0352 179.9015 -57.2753 -176.0496 63.887 179.4238 60.6495 -59.4138 -169.2714 12.0095 -51.0707 130.2102 70.0289 -108.6902 34.7136 151.3724 -83.6012 152.9672 -90.374 34.6524 -80.2077 36.4511 161.4776 59.0595 -61.18 179.4538 -54.627 -174.8665 65.7674 178.7968 58.5573 -60.8089 1.0087 -179.4279 179.7572 -0.6794 178.938 -1.0825 0.1319 -179.8886 -179.5091 0.6418 0.9005 -178.9485 0.1832 -179.9434 -179.7959 0.0775 -177.8879 -0.5579 1.9596 179.2896 177.5236 0.0314 -2.3525 -179.8447 176.4313 -3.347 0.1555 -179.6228 -176.722 3.414 -0.5694 179.5666 0.3256 -179.9343 -179.9002 -0.1601 0.4944 179.9845 -179.6426 -0.1525 179.6608 -0.3983 -0.0805 179.8604 179.927 -0.014 0.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5346411353 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0519703954 0.000000 8.082075 0.000000 4.586505 11.380607 0.000000 3.053500 10.784598 2.281079 0.000000 5.109433 5.905376 6.281241 6.425637 0.000000 4.485331 11.907584 2.867166 2.836407 7.865882 0.000000 5.765313 12.901307 3.191849 3.898387 8.627963 1.359663 0.000000 6.058584 13.838890 4.432310 4.069982 9.927081 2.194552 2.265547 0.000000 3.201674 10.353990 1.416750 1.425199 5.718958 2.475797 3.349780 4.308329 0.000000 5.225004 12.446420 1.441351 2.309009 7.363632 3.243889 3.507598 4.101404 2.328116 0.000000 3.423434 10.532787 2.418785 2.408843 6.447758 1.449414 2.452423 3.603112 1.545463 3.313153 0.000000 4.341854 11.807596 2.292512 1.428940 7.054636 3.611968 4.339305 4.400623 2.303134 1.524188 3.491729 0.000000 2.777993 8.993924 2.406429 2.452528 4.189785 3.820144 4.672073 5.784410 1.531071 3.497603 2.532699 3.284324 0.000000 6.474217 13.237076 2.411558 3.667573 7.797475 4.641742 4.634230 5.334595 3.596504 1.513941 4.680206 2.577930 4.434042 0.000000 1.764843 7.827482 3.731690 3.043023 3.684079 4.573408 5.626750 6.480582 2.586283 4.669572 3.234973 4.096981 1.400596 5.676289 0.000000 4.046700 9.047222 2.703760 3.591401 3.629912 4.745160 5.305405 6.737796 2.531758 3.908515 3.516398 4.038721 1.400849 4.419134 2.386999 0.000000 2.680782 6.616683 4.837428 4.372269 2.431822 5.895831 6.881394 7.857584 3.867861 5.836361 4.502847 5.287416 2.443376 6.656366 1.392879 2.773048 0.000000 4.537877 8.040047 4.084325 4.773464 2.356368 6.024761 6.610447 8.067461 3.827595 5.238674 4.704579 5.242504 2.441570 5.609928 2.775461 1.387192 2.414899 0.000000 3.991150 6.746298 4.971601 5.084886 1.374929 6.510432 7.299432 8.556728 4.347071 6.068584 5.104188 5.768891 2.816903 6.623403 2.403625 2.398991 1.392536 1.392594 0.000000 4.740614 12.545598 3.731157 2.998850 8.752125 1.352635 2.214669 1.320768 3.260805 3.638566 2.525099 3.667263 4.660303 5.068284 5.228950 5.742705 6.607420 7.020013 7.387500 0.000000 6.516144 13.976216 4.093090 4.446739 9.794308 2.091496 1.322248 1.363809 4.273279 3.970397 3.485173 4.704854 5.717980 5.039848 6.612419 6.444497 7.932926 7.784801 8.442776 2.096623 0.000000 5.330193 4.522069 7.333896 7.206978 1.385148 8.573923 9.429427 10.630753 6.582802 8.423988 7.133198 7.992725 5.071021 8.992957 4.249312 4.769435 2.869433 3.608021 2.390568 9.397076 10.582738 0.000000 6.102502 4.021894 8.374134 8.063467 2.377525 9.693191 10.612686 11.676945 7.612204 9.346939 8.274194 8.770654 6.110996 9.854388 5.202417 5.851755 3.819694 4.681980 3.470060 10.420302 11.719136 1.390143 0.000000 5.340821 4.020791 7.626351 7.493682 2.420660 8.457605 9.298593 10.548595 6.770514 8.820090 7.018388 8.457912 5.343234 9.540600 4.459060 5.185640 3.220391 4.179511 3.025697 9.314523 10.473666 1.393688 2.420856 0.000000 6.799261 2.726947 9.542865 9.081397 3.655852 10.612834 11.582490 12.577612 8.673941 10.528242 9.197307 9.890069 7.207124 11.125625 6.162709 7.073702 4.809276 5.949583 4.677140 11.292412 12.675418 2.406918 1.393196 2.794868 0.000000 6.115699 2.727005 8.887765 8.571878 3.682207 9.489685 10.384388 11.529383 7.938405 10.057134 8.078323 9.606988 6.562120 10.843400 5.541871 6.528485 4.341587 5.559244 4.353282 10.272390 11.525974 2.407010 2.793557 1.391132 2.424573 0.000000 6.792770 1.758077 9.759064 9.298185 4.147483 10.508260 11.466427 12.497384 8.805702 10.837181 9.097378 10.257914 7.389179 11.563038 6.295293 7.350228 5.011545 6.302184 5.018673 11.212409 12.574491 2.763997 2.403443 2.404103 1.391313 1.393173 0.000000 5.663024 13.149209 2.071769 2.727341 8.248610 2.770593 2.816214 3.176976 2.813453 1.096038 3.316859 2.162791 4.212459 2.160047 5.336405 4.744124 6.594002 6.115883 6.919560 2.992050 3.014660 9.254250 10.227426 9.535465 11.362662 10.737327 11.582346 0.000000 4.080722 10.453370 2.661480 3.342665 6.288337 2.061064 2.534838 4.229361 2.159558 3.820821 1.088427 4.287401 2.762111 4.997506 3.563737 3.380306 4.633711 4.483846 5.010010 3.345790 3.782318 7.000570 8.241074 6.789728 9.170696 7.884959 9.000579 3.848093 0.000000 2.704655 9.886169 3.355897 2.690743 6.349836 2.079285 3.259594 3.995139 2.171486 4.173366 1.088659 4.014185 2.766222 5.590907 2.965975 3.945626 4.206867 4.947932 5.049453 2.770404 4.136552 6.839883 7.940845 6.610991 8.739818 7.543385 8.549922 4.200065 1.779231 0.000000 4.845849 12.541839 3.242543 2.048028 8.017453 3.949914 4.674377 4.192429 3.198019 2.204826 4.133362 1.090000 4.267089 3.129137 4.926975 5.112745 6.146049 6.298313 6.741887 3.622244 4.742696 8.892377 9.609051 9.345724 10.679924 10.436446 11.048265 2.429533 5.032420 4.554671 0.000000 4.483534 11.467800 2.751640 2.084873 6.564168 4.579540 5.305138 5.497385 2.799840 2.176839 4.216487 1.097493 3.298093 2.702238 4.022072 3.843819 5.012323 4.872072 5.374717 4.724241 5.760466 7.551453 8.214839 8.181586 9.382887 9.347604 9.885318 3.064231 4.922159 4.678292 1.791760 0.000000 6.378609 12.674815 2.665748 3.861825 7.102306 5.279393 5.412657 6.221595 3.735035 2.155764 5.034685 2.809577 4.200866 1.092792 5.390453 3.971327 6.195616 4.997022 6.023938 5.787710 5.962510 8.345399 9.130062 9.016550 10.439721 10.335952 10.973999 3.068569 5.309386 5.874279 3.519615 2.504474 0.000000 7.127891 13.692926 2.677972 4.403035 8.158496 4.799360 4.493832 5.502862 4.047710 2.151493 4.911735 3.504495 4.882948 1.091488 6.222780 4.686449 7.168712 5.866972 7.011102 5.384093 4.943408 9.390882 10.335975 9.870345 11.620209 11.203138 12.002039 2.490078 5.020620 5.922655 4.070236 3.724834 1.775000 0.000000 7.114911 14.083288 3.361998 4.181831 8.707034 5.225458 5.205669 5.511171 4.410982 2.151152 5.456709 2.886575 5.333713 1.093558 6.488836 5.425338 7.501549 6.593001 7.542998 5.404300 5.356726 9.885591 10.676058 10.477422 11.940875 11.758200 12.425365 2.503153 5.886779 6.318743 3.071054 3.004648 1.778931 1.770153 0.000000 4.908462 10.045704 2.274829 3.819848 4.494954 4.676045 4.978477 6.566621 2.685562 3.474403 3.663101 3.985124 2.133496 3.740392 3.363823 1.081207 3.854237 2.140775 3.380092 5.737497 6.107136 5.710332 6.790255 6.126883 8.045886 7.490128 8.337304 4.294300 3.414877 4.344387 5.069432 3.854215 3.329427 3.823586 4.804053 0.000000 2.774459 5.765241 5.811184 5.058505 2.704473 6.603630 7.676260 8.492439 4.731679 6.740589 5.240841 6.043226 3.415136 7.616837 2.146628 3.853786 1.080843 3.398941 2.156433 7.200675 8.678575 2.611823 3.342246 2.863098 4.110705 3.723580 4.257222 7.462670 5.434103 4.757507 6.804072 5.760795 7.160044 8.181261 8.411264 4.934939 0.000000 5.619765 8.361669 4.694002 5.684670 2.556576 6.825008 7.259822 8.855444 4.690748 5.826482 5.561690 5.994836 3.425111 5.958492 3.857947 2.159115 3.390038 1.082550 2.141354 7.882445 8.457294 3.889626 4.895417 4.538016 6.197188 5.917060 6.614868 6.723878 5.219033 5.901312 7.068908 5.563620 5.261248 6.089493 6.953037 2.488440 4.287024 0.000000 4.159462 12.109688 4.148544 2.777434 8.608776 2.135630 3.238994 2.150487 3.392956 4.007102 2.847160 3.603280 4.644890 5.480460 4.959678 5.880848 6.330243 7.078780 7.266047 1.078053 3.154862 9.157242 10.087576 9.098495 10.897558 9.980137 10.836103 3.549412 3.831303 2.749985 3.430717 4.584393 6.086718 5.971036 5.761710 6.045054 6.798796 8.021041 0.000000 7.585787 14.958424 4.842698 5.431469 10.679602 3.132018 2.100477 2.154497 5.217922 4.637219 4.472681 5.532143 6.648235 5.479576 7.613771 7.255058 8.912052 8.596669 9.342580 3.137799 1.079289 11.510553 12.671364 11.396194 13.650494 12.468356 13.544713 3.622618 4.629710 5.167202 5.527703 6.566004 6.470498 5.218164 5.710012 6.804267 9.690619 9.191489 4.167846 0.000000 6.419637 4.887630 8.397941 8.102461 2.582891 9.964592 10.874132 11.893087 7.737592 9.264835 8.577700 8.651141 6.250818 9.641374 5.446060 5.909798 4.122441 4.734418 3.660886 10.658062 11.950204 2.138991 1.082767 3.394142 2.160917 3.876132 3.393626 10.209603 8.602182 8.328124 9.474874 7.979711 8.835995 10.165283 10.408309 6.790789 3.772321 4.862889 10.318182 12.892592 0.000000 5.085742 4.881138 7.035654 7.077399 2.661270 7.730734 8.492622 9.861589 6.211006 8.310213 6.303041 8.089895 4.859650 9.075057 4.127073 4.692822 3.096776 3.823932 2.891093 8.668215 9.699986 2.148544 3.397793 1.083023 3.877814 2.154249 3.391499 8.956047 5.960961 5.935787 9.004749 7.927057 8.636286 9.320259 10.053674 5.574624 3.002152 4.215469 8.545717 10.588856 4.279459 0.000000 7.572550 2.862379 10.398591 9.847693 4.529754 11.525615 12.526832 13.441796 9.535271 11.313323 10.126718 10.598793 8.080008 11.867569 7.018012 7.955566 5.685281 6.827725 5.573156 12.149183 13.591061 3.392015 2.155215 3.877048 1.082221 3.402243 2.148829 12.175644 10.153083 9.659186 11.347413 10.028035 11.139333 12.408315 12.636643 8.920406 4.950293 7.041594 11.704038 14.578189 2.501781 4.960013 0.000000 6.464104 2.861051 9.317882 9.007521 4.568118 9.641671 10.508198 11.664690 8.328239 10.530996 8.270736 10.131465 7.043943 11.398880 6.036575 7.085213 4.978219 6.219949 5.089676 10.429263 11.643827 3.392711 3.875787 2.153068 3.401731 1.082278 2.150149 11.129724 8.020708 7.673990 10.943380 9.973232 10.969438 11.712508 12.332935 8.020412 4.378667 6.602100 10.158095 12.568869 4.958394 2.491578 4.290348 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2315,-1.5875,1.4514;-7.7339,-1.5517,.0833;3.2864,1.2316,-.4867;2.8711,-.0559,1.3499;-2.962,1.8719,-.5337;4.1452,-1.4924,-.7377;5.0366,-1.1442,-1.7035;6.0914,-2.162,.0239;2.4742,.1783,.0013;4.3234,1.5112,.4744;2.7509,-1.1042,-.8155;3.6568,1.0616,1.7693;1.0011,.5825,-.1029;4.7013,2.975,.3931;-.0464,-.1348,.4885;.651,1.7162,-.8476;-1.3761,.2598,.3606;-.666,2.1244,-.9999;-1.6818,1.3908,-.3922;4.7985,-2.0912,.2843;6.1831,-1.5705,-1.2015;-4.0436,1.0219,-.3722;-5.0224,1.3823,.5469;-4.1893,-.1181,-1.1606;-6.1627,.594,.686;-5.3226,-.9122,-1.0181;-6.3009,-.549,-.0951;5.1883,.8752,.2535;2.5172,-.9137,-1.8613;2.1313,-1.919,-.4449;4.3561,.7158,2.5305;3.0148,1.851,2.1805;3.8324,3.607,.5928;5.0855,3.2119,-.6006;5.4813,3.2035,1.1247;1.4458,2.2821,-1.3135;-2.1558,-.3101,.8458;-.9212,3.0024,-1.5794;4.2943,-2.4344,1.1732;7.1129,-1.4597,-1.7382;-4.8856,2.2766,1.1417;-3.4198,-.3797,-1.8764;-6.9336,.8624,1.3965;-5.4508,-1.8006,-1.6229; 0.4253561 0.0638008 0.0598154 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.14D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94359884821 -2044.94359885 1 2.038244217230e+03 -1.017465290446e+04 3.407982417645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13694 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.30% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.45D+02 8.87D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 7.27D+01 1.29D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 6.99D-01 6.76D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.76D-03 3.27D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.06D-05 1.92D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.79D-08 9.30D-06. 63 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.68D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.80D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.23D-15 Solved reduced A of dimension 854 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.008 13.283 244.550 -12.280 -10.069 207.644 485.691 17.930 398.051 -24.872 -32.537 356.909 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151615.100S Mon Jul 5 16:07:33 2021 -101.56475 -101.56396 -19.18785 -19.15234 -19.14978 -14.40505 -14.34096 -14.30797 -10.31013 -10.26573 -10.26128 -10.26109 -10.25352 -10.24309 -10.24007 -10.23738 -10.23179 -10.21953 -10.20957 -10.20832 -10.20770 -10.20582 -10.20406 -10.20256 -10.20078 -10.19498 -10.17933 -9.47967 -9.47849 -7.24430 -7.24312 -7.23459 -7.23392 -7.23329 -7.23300 -1.11843 -1.10831 -1.08447 -1.01943 -0.91567 -0.91184 -0.90875 -0.86315 -0.85472 -0.84946 -0.82423 -0.78634 -0.78161 -0.76506 -0.75530 -0.73799 -0.70819 -0.67072 -0.65207 -0.64795 -0.63526 -0.62541 -0.61602 -0.60533 -0.59679 -0.57399 -0.55567 -0.54792 -0.52805 -0.51937 -0.51497 -0.50781 -0.50180 -0.48061 -0.47748 -0.47174 -0.46707 -0.45979 -0.45701 -0.45230 -0.44391 -0.43947 -0.43609 -0.43280 -0.42737 -0.42238 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1.70242 1.71217 1.71591 1.72419 1.72969 1.73139 1.74265 1.74716 1.75574 1.75870 1.76032 1.78228 1.78533 1.79673 1.81291 1.82287 1.84207 1.84518 1.85365 1.86441 1.86945 1.88123 1.88908 1.89651 1.89775 1.90620 1.90913 1.91477 1.92413 1.92688 1.93187 1.94079 1.95041 1.95054 1.96522 1.97194 1.98682 1.99637 2.00334 2.01358 2.02161 2.03405 2.04160 2.04382 2.05445 2.05991 2.06761 2.08177 2.09124 2.09210 2.10107 2.10557 2.12988 2.13601 2.16671 2.17337 2.18087 2.20782 2.21690 2.23028 2.24262 2.25908 2.26084 2.27638 2.28275 2.29440 2.30542 2.30988 2.31416 2.32500 2.33242 2.35046 2.36785 2.38205 2.38551 2.39102 2.39442 2.40269 2.42266 2.42824 2.43321 2.45648 2.46351 2.49022 2.50580 2.50879 2.52328 2.52886 2.53843 2.54756 2.56385 2.58172 2.58283 2.59939 2.60840 2.61456 2.62126 2.63041 2.63227 2.64037 2.64767 2.65636 2.66510 2.67446 2.67544 2.68483 2.69358 2.69909 2.70550 2.70972 2.71541 2.73342 2.73842 2.74849 2.76098 2.76455 2.78330 2.78869 2.79542 2.80034 2.80268 2.80777 2.81751 2.82776 2.84115 2.84681 2.85823 2.86408 2.87599 2.88116 2.89008 2.89536 2.91088 2.92045 2.92373 2.92756 2.93696 2.94918 2.96589 2.97119 2.99555 3.01391 3.01796 3.04242 3.06316 3.07121 3.09207 3.09600 3.10907 3.11791 3.13040 3.13433 3.14615 3.14918 3.17138 3.19246 3.19962 3.20368 3.21852 3.22930 3.26051 3.28758 3.30950 3.31643 3.35347 3.37474 3.40028 3.43950 3.44300 3.45922 3.49040 3.51993 3.53385 3.55427 3.58111 3.59629 3.62912 3.66848 3.67125 3.67756 3.74355 3.76415 3.79578 3.80374 3.81172 3.82199 3.84781 3.85871 3.89292 3.96050 3.96511 3.99830 4.00849 4.06963 4.07617 4.10326 4.11249 4.12529 4.13620 4.14819 4.15265 4.19547 4.23436 4.26299 4.33783 4.34220 4.46737 4.65583 4.81225 4.81775 4.83832 5.10762 5.12931 5.19913 5.24366 5.41745 5.44060 5.44320 5.51202 5.56557 5.77083 5.87732 9.77279 9.83303 23.51408 23.54534 23.74472 23.82124 23.87501 23.88765 23.88811 23.89397 23.94114 23.94305 23.95080 23.95893 23.96754 24.02140 24.03008 24.07212 24.07845 24.15837 24.16136 25.82576 25.93432 26.12049 26.37444 26.59644 26.75599 35.49174 35.54654 35.68809 49.96179 49.97374 50.00373 215.76378 215.83749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.537550 0.359061 0.111579 0.100206 0.030134 0.177121 -0.098747 -0.124384 -0.549570 0.189889 -0.802762 -0.171827 0.183321 -0.634796 -0.006875 -0.002331 0.375366 -0.320745 -1.108319 -0.063851 -0.078555 -0.646639 -0.010119 0.128358 -0.619997 -0.527639 0.843998 0.192039 0.188298 0.198494 0.174780 0.157634 0.152351 0.169340 0.150377 0.153763 0.173175 0.133877 0.160976 0.133230 0.136635 0.144826 0.155929 0.154851 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C 0.537550 0.359061 0.111579 0.100206 0.030134 0.177121 -0.098747 -0.124384 -0.549570 0.381928 -0.415970 0.160586 0.183321 -0.162728 -0.006875 0.151432 0.548540 -0.186868 -1.108319 0.097124 0.054675 -0.646639 0.126516 0.273184 -0.464069 -0.372788 0.843998 0.00000 -5.88610074e-01 1.16855373e+00 2.68360210e-01 3.88008185e+02 1.32829707e+01 2.44549759e+02 -1.22795584e+01 -1.00693702e+01 2.07643631e+02 -3.6691 -1.2691 -0.0019 -0.0015 -0.0011 3.1908 7.8016 20.7624 29.3528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7640 20.7566 29.3510 36.7755 48.2442 54.8237 63.4342 81.0333 100.9067 113.0630 131.2445 150.4370 172.0511 186.9392 203.7192 227.4129 242.0067 257.4559 284.8473 298.3387 309.5332 332.4876 354.7426 383.3717 391.7721 401.6316 426.1182 438.1309 452.7278 463.5904 477.3056 517.4454 530.3143 590.9683 610.9915 620.5676 642.2790 651.0801 665.5103 679.7305 692.9042 709.1427 722.5993 735.2103 759.6966 809.9818 825.6859 828.7332 846.4143 860.0025 860.9794 866.1981 883.9315 896.1875 899.9049 918.5905 936.3919 959.5486 966.4877 973.0957 975.6619 984.7019 994.5822 1021.1700 1030.0564 1048.4093 1061.0292 1070.9802 1098.8545 1107.2925 1128.8954 1144.6253 1158.3344 1159.6867 1163.4518 1179.5795 1189.1283 1208.5771 1218.4922 1225.5628 1237.6955 1253.9978 1259.5511 1294.7677 1304.7469 1311.3802 1316.8139 1323.3845 1338.7659 1355.6146 1368.5385 1387.8886 1392.3631 1408.0998 1422.6998 1428.8733 1434.4547 1453.7261 1474.3148 1485.9070 1500.7821 1509.3791 1510.6502 1517.5991 1538.9512 1600.3733 1620.7269 1626.8543 1643.1801 3002.6013 3027.9757 3032.3662 3098.9687 3100.3778 3110.4631 3113.5369 3157.2596 3188.0052 3191.9420 3195.5777 3203.8442 3206.3422 3212.5657 3215.3877 3245.1276 3261.4735 8.1527 7.7806 6.1145 5.3662 5.5061 4.8643 5.2975 4.8643 4.8958 4.9724 4.3411 7.7051 5.6325 6.5273 7.1928 1.2627 3.7679 5.2490 6.6930 7.2300 6.4359 8.8541 3.8003 3.5395 5.1688 3.0722 3.0127 6.8407 5.8773 3.3312 2.8779 3.6092 4.0149 4.2979 3.6328 5.7030 5.3204 6.0873 5.6484 3.8655 3.7301 7.8185 4.3827 3.6710 4.7882 6.2771 1.2488 3.8025 1.4775 1.8702 1.5286 2.4434 1.5921 1.4514 2.1793 4.8746 3.0823 1.3828 1.4181 6.0294 1.3460 1.5892 3.3984 4.8050 3.3208 5.3299 3.3157 2.6845 3.1448 2.8379 1.3107 2.7312 2.0417 1.7060 1.5153 2.7278 1.2839 1.9215 2.8178 1.6718 2.1850 1.6989 3.7034 1.9339 3.0825 4.6257 1.7044 2.9805 1.6321 2.1266 1.2227 1.5490 2.4910 1.2555 3.1823 1.5210 3.0442 2.8095 1.2691 1.0635 1.0499 2.6036 1.0950 2.4510 3.9734 7.4993 7.0535 6.1272 6.3041 1.0700 1.0817 1.0371 1.0585 1.1015 1.0995 1.1011 1.1082 1.0891 1.0891 1.0899 1.0952 1.0958 1.0916 1.0930 1.0971 1.0999 0.0003 0.0020 0.0031 0.0043 0.0076 0.0086 0.0126 0.0188 0.0294 0.0375 0.0441 0.1027 0.0982 0.1344 0.1759 0.0385 0.1300 0.2050 0.3200 0.3791 0.3633 0.5767 0.2818 0.3065 0.4674 0.2920 0.3223 0.7737 0.7097 0.4218 0.3863 0.5694 0.6653 0.8844 0.7990 1.2940 1.2931 1.5204 1.4740 1.0523 1.0552 2.3165 1.3483 1.1691 1.6282 2.4264 0.5016 1.5387 0.6236 0.8150 0.6676 1.0802 0.7329 0.6868 1.0398 2.4235 1.5923 0.7501 0.7805 3.3638 0.7549 0.9079 1.9806 2.9521 2.0760 3.4517 2.1993 1.8142 2.2373 2.0501 0.9842 2.1083 1.6140 1.3518 1.2085 2.2362 1.0697 1.6537 2.4649 1.4795 1.9721 1.5740 3.4617 1.9101 3.0917 4.6869 1.7412 3.0754 1.7235 2.3026 1.3492 1.7580 2.8453 1.4667 3.7951 1.8296 3.6906 3.4982 1.6252 1.3835 1.3933 3.4948 1.4723 3.3259 5.5444 11.3165 10.9163 9.5546 10.0286 5.6838 5.8432 5.6186 5.9893 6.2382 6.2675 6.2888 6.5084 6.5215 6.5380 6.5574 6.6233 6.6373 6.6376 6.6579 6.8073 6.8935 0.4409 0.0492 0.2481 0.3883 0.7005 1.5791 2.4569 0.3677 0.8496 1.1645 2.1632 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF72/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF72 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2315,-1.5875,1.4514;-7.7339,-1.5517,.0833;3.2864,1.2316,-.4867;2.8711,-.0559,1.3499;-2.962,1.8719,-.5337;4.1452,-1.4924,-.7377;5.0366,-1.1442,-1.7035;6.0914,-2.162,.0239;2.4742,.1783,.0013;4.3234,1.5112,.4744;2.7509,-1.1042,-.8155;3.6568,1.0616,1.7693;1.0011,.5825,-.1029;4.7013,2.975,.3931;-.0464,-.1348,.4885;.651,1.7162,-.8476;-1.3761,.2598,.3606;-.666,2.1244,-.9999;-1.6818,1.3908,-.3922;4.7985,-2.0912,.2843;6.1831,-1.5705,-1.2015;-4.0436,1.0219,-.3722;-5.0224,1.3823,.5469;-4.1893,-.1181,-1.1606;-6.1627,.594,.686;-5.3226,-.9122,-1.0181;-6.3009,-.549,-.0951;5.1883,.8752,.2535;2.5172,-.9137,-1.8613;2.1313,-1.919,-.4449;4.3561,.7158,2.5305;3.0148,1.851,2.1805;3.8324,3.607,.5928;5.0855,3.2119,-.6006;5.4813,3.2035,1.1247;1.4458,2.2821,-1.3135;-2.1558,-.3101,.8458;-.9212,3.0024,-1.5794;4.2943,-2.4344,1.1732;7.1129,-1.4597,-1.7382;-4.8856,2.2766,1.1417;-3.4198,-.3797,-1.8764;-6.9336,.8624,1.3965;-5.4508,-1.8006,-1.6229; 0.4253561 0.0638008 0.0598154 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.14D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94359884836 -2044.94359885 1 2.038244217637e+03 -1.017465290703e+04 3.407982419800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1043.700S Mon Jul 5 16:08:44 2021 -101.56475 -101.56396 -19.18785 -19.15234 -19.14978 -14.40505 -14.34096 -14.30797 -10.31013 -10.26573 -10.26128 -10.26109 -10.25352 -10.24309 -10.24007 -10.23738 -10.23179 -10.21953 -10.20957 -10.20832 -10.20770 -10.20582 -10.20406 -10.20256 -10.20078 -10.19498 -10.17933 -9.47967 -9.47849 -7.24430 -7.24312 -7.23459 -7.23392 -7.23329 -7.23300 -1.11843 -1.10831 -1.08447 -1.01943 -0.91567 -0.91184 -0.90875 -0.86315 -0.85472 -0.84946 -0.82423 -0.78634 -0.78161 -0.76506 -0.75530 -0.73799 -0.70819 -0.67072 -0.65207 -0.64795 -0.63526 -0.62541 -0.61602 -0.60533 -0.59679 -0.57399 -0.55567 -0.54792 -0.52805 -0.51937 -0.51497 -0.50781 -0.50180 -0.48061 -0.47748 -0.47174 -0.46707 -0.45979 -0.45701 -0.45230 -0.44391 -0.43947 -0.43609 -0.43280 -0.42737 -0.42238 -0.41676 -0.41018 -0.40369 -0.40212 -0.39867 -0.39137 -0.37943 -0.37611 -0.36056 -0.35748 -0.34517 -0.33605 -0.33329 -0.32765 -0.32547 -0.30374 -0.29742 -0.28983 -0.28573 -0.28220 -0.27457 -0.27149 -0.26445 -0.24689 -0.05089 -0.04336 -0.03490 -0.02910 -0.01275 -0.00872 -0.00115 -0.00064 0.00561 0.00899 0.01269 0.01770 0.01943 0.02505 0.02814 0.02919 0.03123 0.03591 0.04161 0.04417 0.04729 0.04883 0.05160 0.05545 0.05687 0.06354 0.06481 0.06642 0.07016 0.07367 0.07433 0.08040 0.08205 0.08267 0.08519 0.09189 0.09489 0.09707 0.10114 0.10154 0.10646 0.10878 0.10975 0.11437 0.11622 0.11847 0.12030 0.12160 0.12504 0.12596 0.13019 0.13214 0.13552 0.13851 0.13875 0.14219 0.14513 0.14823 0.15033 0.15559 0.15702 0.16066 0.16230 0.16340 0.16955 0.17420 0.17661 0.17846 0.17951 0.18169 0.18387 0.18592 0.18890 0.18964 0.19079 0.19414 0.19657 0.19959 0.20037 0.20124 0.20413 0.20575 0.20730 0.20953 0.21420 0.21811 0.21921 0.22057 0.22368 0.22504 0.22653 0.23136 0.23314 0.23435 0.23789 0.24050 0.24478 0.24504 0.24707 0.24799 0.25096 0.25493 0.25897 0.25973 0.26384 0.26749 0.27004 0.27077 0.27303 0.27471 0.27824 0.28024 0.28237 0.28512 0.28980 0.29330 0.29375 0.29724 0.29865 0.30359 0.30754 0.30953 0.31437 0.31666 0.31821 0.32294 0.32361 0.32871 0.33335 0.33659 0.33914 0.34241 0.34369 0.34919 0.35554 0.36095 0.36693 0.36816 0.37189 0.37628 0.38323 0.38601 0.39131 0.40304 0.40747 0.40972 0.42289 0.42518 0.43017 0.43079 0.44139 0.44370 0.44970 0.45184 0.45545 0.46073 0.46396 0.46515 0.47170 0.47431 0.47900 0.48474 0.49000 0.49770 0.50590 0.51398 0.51562 0.52562 0.52657 0.53415 0.54103 0.54847 0.55279 0.55676 0.56158 0.56641 0.57415 0.57558 0.58362 0.58860 0.59536 0.59886 0.60219 0.60690 0.60946 0.61187 0.61574 0.62158 0.62391 0.63103 0.63261 0.64140 0.64875 0.65183 0.65617 0.66405 0.66509 0.66826 0.67002 0.67382 0.67870 0.68406 0.68759 0.69339 0.69780 0.70313 0.70627 0.70945 0.71584 0.71982 0.72373 0.72614 0.73037 0.73396 0.73763 0.74153 0.74715 0.75075 0.75517 0.75721 0.77084 0.77856 0.78763 0.79530 0.80277 0.81222 0.81980 0.82514 0.82692 0.83347 0.84053 0.84488 0.84734 0.85198 0.85885 0.86030 0.86908 0.87248 0.87982 0.88394 0.88698 0.89105 0.89390 0.89917 0.91100 0.91753 0.92000 0.92546 0.93367 0.93483 0.94138 0.94840 0.95307 0.95455 0.96579 0.96807 0.97024 0.97419 0.98518 0.99095 0.99983 1.00540 1.01255 1.02087 1.02449 1.02921 1.03010 1.03979 1.04620 1.04810 1.06023 1.06395 1.06994 1.08332 1.08810 1.09210 1.10043 1.10685 1.11058 1.11840 1.13502 1.14738 1.15203 1.17017 1.18068 1.19702 1.19780 1.20485 1.21647 1.22471 1.23171 1.24520 1.26761 1.27843 1.27877 1.28365 1.29324 1.29899 1.30915 1.31669 1.31977 1.33823 1.34171 1.35030 1.36175 1.36534 1.37780 1.38314 1.40892 1.42377 1.42708 1.44951 1.45417 1.45862 1.47356 1.47792 1.47941 1.49389 1.50524 1.51022 1.51518 1.52872 1.53684 1.53797 1.55103 1.55377 1.56349 1.57050 1.57961 1.58563 1.58644 1.59429 1.60129 1.60490 1.60886 1.61016 1.62130 1.63047 1.64733 1.64825 1.65617 1.66368 1.66743 1.67330 1.68623 1.69854 1.70161 1.70242 1.71217 1.71591 1.72419 1.72969 1.73139 1.74265 1.74716 1.75574 1.75870 1.76032 1.78228 1.78533 1.79673 1.81291 1.82287 1.84207 1.84518 1.85365 1.86441 1.86945 1.88123 1.88908 1.89651 1.89775 1.90620 1.90913 1.91477 1.92413 1.92688 1.93187 1.94079 1.95041 1.95054 1.96522 1.97194 1.98682 1.99637 2.00334 2.01358 2.02161 2.03405 2.04160 2.04382 2.05445 2.05991 2.06761 2.08177 2.09124 2.09210 2.10108 2.10557 2.12988 2.13601 2.16671 2.17337 2.18087 2.20782 2.21690 2.23028 2.24262 2.25908 2.26084 2.27638 2.28275 2.29440 2.30542 2.30988 2.31416 2.32500 2.33242 2.35046 2.36785 2.38205 2.38551 2.39102 2.39442 2.40269 2.42266 2.42824 2.43321 2.45648 2.46351 2.49022 2.50580 2.50879 2.52328 2.52886 2.53843 2.54756 2.56385 2.58172 2.58283 2.59939 2.60840 2.61456 2.62126 2.63041 2.63227 2.64037 2.64767 2.65636 2.66510 2.67446 2.67544 2.68483 2.69358 2.69909 2.70550 2.70972 2.71541 2.73342 2.73842 2.74849 2.76098 2.76455 2.78330 2.78869 2.79542 2.80034 2.80268 2.80777 2.81751 2.82776 2.84115 2.84681 2.85823 2.86408 2.87599 2.88116 2.89008 2.89536 2.91088 2.92045 2.92373 2.92756 2.93696 2.94918 2.96589 2.97119 2.99555 3.01391 3.01796 3.04242 3.06316 3.07121 3.09207 3.09600 3.10907 3.11791 3.13040 3.13433 3.14615 3.14918 3.17138 3.19246 3.19962 3.20368 3.21852 3.22930 3.26051 3.28758 3.30950 3.31643 3.35347 3.37474 3.40028 3.43950 3.44300 3.45922 3.49040 3.51993 3.53385 3.55427 3.58111 3.59629 3.62912 3.66848 3.67125 3.67756 3.74355 3.76415 3.79578 3.80374 3.81172 3.82199 3.84781 3.85871 3.89292 3.96050 3.96511 3.99830 4.00849 4.06963 4.07617 4.10326 4.11249 4.12529 4.13620 4.14819 4.15265 4.19547 4.23436 4.26299 4.33783 4.34220 4.46737 4.65583 4.81225 4.81775 4.83832 5.10762 5.12931 5.19913 5.24366 5.41745 5.44060 5.44320 5.51202 5.56557 5.77083 5.87732 9.77279 9.83303 23.51408 23.54534 23.74472 23.82124 23.87501 23.88765 23.88811 23.89397 23.94114 23.94305 23.95080 23.95893 23.96754 24.02140 24.03008 24.07212 24.07845 24.15837 24.16136 25.82576 25.93432 26.12049 26.37444 26.59644 26.75599 35.49174 35.54654 35.68809 49.96179 49.97374 50.00373 215.76378 215.83749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.537550 0.359061 0.111579 0.100206 0.030134 0.177122 -0.098747 -0.124384 -0.549570 0.189889 -0.802762 -0.171827 0.183320 -0.634796 -0.006875 -0.002331 0.375366 -0.320744 -1.108319 -0.063851 -0.078556 -0.646638 -0.010119 0.128359 -0.619997 -0.527639 0.843998 0.192039 0.188298 0.198494 0.174780 0.157634 0.152351 0.169340 0.150377 0.153763 0.173175 0.133877 0.160976 0.133230 0.136635 0.144825 0.155929 0.154851 -0.00000 -1.4961 2.9702 0.6821 3.3949 -192.9071 -169.6869 -171.0608 11.8000 3.2078 5.8889 -15.0222 8.1981 6.8241 11.8000 3.2078 5.8889 -2.3738 13.4068 19.0190 -6.2556 136.4912 36.2767 -8.2642 2.9317 2.7306 -6.2265 -20743.3717 -2407.6484 -1061.3441 437.8481 -335.0417 159.7654 -25.8275 73.5796 -10.1868 -3770.4770 -3339.8299 -544.9495 220.7075 -1.1566 28.2820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-308 PAULAPLA 2021-07-05T00:00:00.000 0 Wavefunction difenoconazole_RR CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9435988 RMSD=7.582e-09 Dipole=-0.3312705,-1.2387585,-0.3738183 Quadrupole=-6.6726234,1.7419055,4.930718,-11.3537116,-4.7776586,2.8230274 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0776622247 1.6614850587 -1.3571446525 0 -7.8085218018 0.03706863 -0.6576344719 0 3.4716247123 -0.6504089881 0.6854491937 0 2.9489198887 0.6514037994 -1.1132683957 0 -2.5226945032 -2.4584779259 0.1824507247 0 3.7684972308 2.1646602508 1.1414047287 0 4.6385014026 1.92908955 2.1593839455 0 5.5985813097 3.2367322088 0.5779230195 0 2.5087467367 0.2601755921 0.1845684823 0 4.6095037163 -0.6670427827 -0.1991107058 0 2.4733896225 1.5164276425 1.0840325801 0 3.9635096562 -0.268561322 -1.5208721893 0 1.1377359931 -0.4202854994 0.1460910343 0 5.2557920738 -2.0355283579 -0.1594183381 0 0.0167694067 0.1234242392 -0.4938177032 0 0.9602389404 -1.6452138625 0.8021566385 0 -1.2174847946 -0.5221156865 -0.4962894742 0 -0.2607296778 -2.3032794598 0.8242447099 0 -1.3525788053 -1.736577756 0.1715330787 0 4.3657531935 2.9404406579 0.2080931856 0 5.7143533641 2.5952806209 1.7758845341 0 -3.7335628445 -1.8189068457 -0.0258308278 0 -4.555718033 -2.2972381166 -1.0396146063 0 -4.1527151158 -0.78001882 0.8032581177 0 -5.813660271 -1.7307120293 -1.2335848916 0 -5.4046861874 -0.2062225215 0.6068567791 0 -6.2255884552 -0.6870125435 -0.4109311954 0 5.3172614226 0.1049661225 0.1239678273 0 2.20618293 1.2182921976 2.0961534468 0 1.7365067288 2.2220563055 0.7042032518 0 4.6358468117 0.2511835961 -2.2034615713 0 3.5171098721 -1.1366518758 -2.0225061243 0 4.5418270853 -2.8057035222 -0.461540764 0 5.6060226485 -2.2594035059 0.8498209611 0 6.1158423675 -2.065288418 -0.834175215 0 1.8137026041 -2.0800833743 1.3036503362 0 -2.0555828318 -0.0792757712 -1.0156224329 0 -0.3827597918 -3.2491916791 1.3363714241 0 3.8700820571 3.2390730091 -0.70148263 0 6.6069963233 2.627375421 2.3817086476 0 -4.2065966568 -3.1094970267 -1.6647022305 0 -3.5016658503 -0.4248331129 1.592508663 0 -6.4651964743 -2.0932186406 -2.0179900096 0 -5.7450219647 0.6011326448 1.2422106927 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF72/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF72 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2315,-1.5875,1.4514;-7.7339,-1.5517,.0833;3.2864,1.2316,-.4867;2.8711,-.0559,1.3499;-2.962,1.8719,-.5337;4.1452,-1.4924,-.7377;5.0366,-1.1442,-1.7035;6.0914,-2.162,.0239;2.4742,.1783,.0013;4.3234,1.5112,.4744;2.7509,-1.1042,-.8155;3.6568,1.0616,1.7693;1.0011,.5825,-.1029;4.7013,2.975,.3931;-.0464,-.1348,.4885;.651,1.7162,-.8476;-1.3761,.2598,.3606;-.666,2.1244,-.9999;-1.6818,1.3908,-.3922;4.7985,-2.0912,.2843;6.1831,-1.5705,-1.2015;-4.0436,1.0219,-.3722;-5.0224,1.3823,.5469;-4.1893,-.1181,-1.1606;-6.1627,.594,.686;-5.3226,-.9122,-1.0181;-6.3009,-.549,-.0951;5.1883,.8752,.2535;2.5172,-.9137,-1.8613;2.1313,-1.919,-.4449;4.3561,.7158,2.5305;3.0148,1.851,2.1805;3.8324,3.607,.5928;5.0855,3.2119,-.6006;5.4813,3.2035,1.1247;1.4458,2.2821,-1.3135;-2.1558,-.3101,.8458;-.9212,3.0024,-1.5794;4.2943,-2.4344,1.1732;7.1129,-1.4597,-1.7382;-4.8856,2.2766,1.1417;-3.4198,-.3797,-1.8764;-6.9336,.8624,1.3965;-5.4508,-1.8006,-1.6229; 0.4253561 0.0638008 0.0598154 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.14D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94359884836 -2044.94359885 1 2.038244217637e+03 -1.017465290703e+04 3.407982419800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6149 268.66 0.0138 0.000 102 107 -0.11375 105 106 0.66405 -2044.77400528 2 Singlet-A 4.9141 252.30 0.2277 0.000 99 107 -0.11725 102 106 0.14860 104 106 0.11610 105 107 0.57363 105 108 0.28558 3 Singlet-A 4.9988 248.03 0.1430 0.000 99 107 -0.14777 102 107 0.13681 102 109 -0.10299 104 106 0.19444 104 107 -0.13489 104 109 0.12887 105 107 -0.36835 105 108 0.46656 4 Singlet-A 5.2012 238.38 0.0037 0.000 102 106 0.12438 103 106 0.12349 104 106 0.56394 105 108 -0.30721 105 109 0.16584 5 Singlet-A 5.3519 231.66 0.0129 0.000 102 106 -0.17079 102 107 -0.14812 104 107 -0.28544 105 109 0.56795 6 Singlet-A 5.4423 227.82 0.0068 0.000 102 106 -0.24341 102 107 -0.17905 102 108 0.19093 103 106 -0.12164 103 108 0.13536 104 107 0.36791 104 108 0.29823 104 109 -0.10913 105 106 -0.15657 105 108 0.20100 7 Singlet-A 5.4951 225.63 0.0951 0.000 102 106 0.35730 102 107 -0.17114 102 108 0.11993 103 106 0.37207 104 106 -0.23985 104 108 0.24623 8 Singlet-A 5.5566 223.13 0.0968 0.000 101 106 -0.12315 102 106 -0.40711 102 107 0.13987 102 108 -0.14318 103 106 0.46123 103 108 -0.11029 9 Singlet-A 5.6405 219.81 0.0035 0.000 99 106 0.11115 101 107 0.11197 103 106 0.12826 103 107 -0.30124 103 109 0.17276 104 107 0.39738 104 108 -0.32334 105 109 0.15318 10 Singlet-A 5.6992 217.55 0.0063 0.000 103 107 -0.28220 104 107 -0.11454 104 109 -0.18610 105 110 0.34966 105 111 0.39611 PT64850.600S Mon Jul 5 17:17:51 2021 -101.56475 -101.56396 -19.18785 -19.15234 -19.14978 -14.40505 -14.34096 -14.30797 -10.31013 -10.26573 -10.26128 -10.26109 -10.25352 -10.24309 -10.24007 -10.23738 -10.23179 -10.21953 -10.20957 -10.20832 -10.20770 -10.20582 -10.20406 -10.20256 -10.20078 -10.19498 -10.17933 -9.47967 -9.47849 -7.24430 -7.24312 -7.23459 -7.23392 -7.23329 -7.23300 -1.11843 -1.10831 -1.08447 -1.01943 -0.91567 -0.91184 -0.90875 -0.86315 -0.85472 -0.84946 -0.82423 -0.78634 -0.78161 -0.76506 -0.75530 -0.73799 -0.70819 -0.67072 -0.65207 -0.64795 -0.63526 -0.62541 -0.61602 -0.60533 -0.59679 -0.57399 -0.55567 -0.54792 -0.52805 -0.51937 -0.51497 -0.50781 -0.50180 -0.48061 -0.47748 -0.47174 -0.46707 -0.45979 -0.45701 -0.45230 -0.44391 -0.43947 -0.43609 -0.43280 -0.42737 -0.42238 -0.41676 -0.41018 -0.40369 -0.40212 -0.39867 -0.39137 -0.37943 -0.37611 -0.36056 -0.35748 -0.34517 -0.33605 -0.33329 -0.32765 -0.32547 -0.30374 -0.29742 -0.28983 -0.28573 -0.28220 -0.27457 -0.27149 -0.26445 -0.24689 -0.05089 -0.04336 -0.03490 -0.02910 -0.01275 -0.00872 -0.00115 -0.00064 0.00561 0.00899 0.01269 0.01770 0.01943 0.02505 0.02814 0.02919 0.03123 0.03591 0.04161 0.04417 0.04729 0.04883 0.05160 0.05545 0.05687 0.06354 0.06481 0.06642 0.07016 0.07367 0.07433 0.08040 0.08205 0.08267 0.08519 0.09189 0.09489 0.09707 0.10114 0.10154 0.10646 0.10878 0.10975 0.11437 0.11622 0.11847 0.12030 0.12160 0.12504 0.12596 0.13019 0.13214 0.13552 0.13851 0.13875 0.14219 0.14513 0.14823 0.15033 0.15559 0.15702 0.16066 0.16230 0.16340 0.16955 0.17420 0.17661 0.17846 0.17951 0.18169 0.18387 0.18592 0.18890 0.18964 0.19079 0.19414 0.19657 0.19959 0.20037 0.20124 0.20413 0.20575 0.20730 0.20953 0.21420 0.21811 0.21921 0.22057 0.22368 0.22504 0.22653 0.23136 0.23314 0.23435 0.23789 0.24050 0.24478 0.24504 0.24707 0.24799 0.25096 0.25493 0.25897 0.25973 0.26384 0.26749 0.27004 0.27077 0.27303 0.27471 0.27824 0.28024 0.28237 0.28512 0.28980 0.29330 0.29375 0.29724 0.29865 0.30359 0.30754 0.30953 0.31437 0.31666 0.31821 0.32294 0.32361 0.32871 0.33335 0.33659 0.33914 0.34241 0.34369 0.34919 0.35554 0.36095 0.36693 0.36816 0.37189 0.37628 0.38323 0.38601 0.39131 0.40304 0.40747 0.40972 0.42289 0.42518 0.43017 0.43079 0.44139 0.44370 0.44970 0.45184 0.45545 0.46073 0.46396 0.46515 0.47170 0.47431 0.47900 0.48474 0.49000 0.49770 0.50590 0.51398 0.51562 0.52562 0.52657 0.53415 0.54103 0.54847 0.55279 0.55676 0.56158 0.56641 0.57415 0.57558 0.58362 0.58860 0.59536 0.59886 0.60219 0.60690 0.60946 0.61187 0.61574 0.62158 0.62391 0.63103 0.63261 0.64140 0.64875 0.65183 0.65617 0.66405 0.66509 0.66826 0.67002 0.67382 0.67870 0.68406 0.68759 0.69339 0.69780 0.70313 0.70627 0.70945 0.71584 0.71982 0.72373 0.72614 0.73037 0.73396 0.73763 0.74153 0.74715 0.75075 0.75517 0.75721 0.77084 0.77856 0.78763 0.79530 0.80277 0.81222 0.81980 0.82514 0.82692 0.83347 0.84053 0.84488 0.84734 0.85198 0.85885 0.86030 0.86908 0.87248 0.87982 0.88394 0.88698 0.89105 0.89390 0.89917 0.91100 0.91753 0.92000 0.92546 0.93367 0.93483 0.94138 0.94840 0.95307 0.95455 0.96579 0.96807 0.97024 0.97419 0.98518 0.99095 0.99983 1.00540 1.01255 1.02087 1.02449 1.02921 1.03010 1.03979 1.04620 1.04810 1.06023 1.06395 1.06994 1.08332 1.08810 1.09210 1.10043 1.10685 1.11058 1.11840 1.13502 1.14738 1.15203 1.17017 1.18068 1.19702 1.19780 1.20485 1.21647 1.22471 1.23171 1.24520 1.26761 1.27843 1.27877 1.28365 1.29324 1.29899 1.30915 1.31669 1.31977 1.33823 1.34171 1.35030 1.36175 1.36534 1.37780 1.38314 1.40892 1.42377 1.42708 1.44951 1.45417 1.45862 1.47356 1.47792 1.47941 1.49389 1.50524 1.51022 1.51518 1.52872 1.53684 1.53797 1.55103 1.55377 1.56349 1.57050 1.57961 1.58563 1.58644 1.59429 1.60129 1.60490 1.60886 1.61016 1.62130 1.63047 1.64733 1.64825 1.65617 1.66368 1.66743 1.67330 1.68623 1.69854 1.70161 1.70242 1.71217 1.71591 1.72419 1.72969 1.73139 1.74265 1.74716 1.75574 1.75870 1.76032 1.78228 1.78533 1.79673 1.81291 1.82287 1.84207 1.84518 1.85365 1.86441 1.86945 1.88123 1.88908 1.89651 1.89775 1.90620 1.90913 1.91477 1.92413 1.92688 1.93187 1.94079 1.95041 1.95054 1.96522 1.97194 1.98682 1.99637 2.00334 2.01358 2.02161 2.03405 2.04160 2.04382 2.05445 2.05991 2.06761 2.08177 2.09124 2.09210 2.10108 2.10557 2.12988 2.13601 2.16671 2.17337 2.18087 2.20782 2.21690 2.23028 2.24262 2.25908 2.26084 2.27638 2.28275 2.29440 2.30542 2.30988 2.31416 2.32500 2.33242 2.35046 2.36785 2.38205 2.38551 2.39102 2.39442 2.40269 2.42266 2.42824 2.43321 2.45648 2.46351 2.49022 2.50580 2.50879 2.52328 2.52886 2.53843 2.54756 2.56385 2.58172 2.58283 2.59939 2.60840 2.61456 2.62126 2.63041 2.63227 2.64037 2.64767 2.65636 2.66510 2.67446 2.67544 2.68483 2.69358 2.69909 2.70550 2.70972 2.71541 2.73342 2.73842 2.74849 2.76098 2.76455 2.78330 2.78869 2.79542 2.80034 2.80268 2.80777 2.81751 2.82776 2.84115 2.84681 2.85823 2.86408 2.87599 2.88116 2.89008 2.89536 2.91088 2.92045 2.92373 2.92756 2.93696 2.94918 2.96589 2.97119 2.99555 3.01391 3.01796 3.04242 3.06316 3.07121 3.09207 3.09600 3.10907 3.11791 3.13040 3.13433 3.14615 3.14918 3.17138 3.19246 3.19962 3.20368 3.21852 3.22930 3.26051 3.28758 3.30950 3.31643 3.35347 3.37474 3.40028 3.43950 3.44300 3.45922 3.49040 3.51993 3.53385 3.55427 3.58111 3.59629 3.62912 3.66848 3.67125 3.67756 3.74355 3.76415 3.79578 3.80374 3.81172 3.82199 3.84781 3.85871 3.89292 3.96050 3.96511 3.99830 4.00849 4.06963 4.07617 4.10326 4.11249 4.12529 4.13620 4.14819 4.15265 4.19547 4.23436 4.26299 4.33783 4.34220 4.46737 4.65583 4.81225 4.81775 4.83832 5.10762 5.12931 5.19913 5.24366 5.41745 5.44060 5.44320 5.51202 5.56557 5.77083 5.87732 9.77279 9.83303 23.51408 23.54534 23.74472 23.82124 23.87501 23.88765 23.88811 23.89397 23.94114 23.94305 23.95080 23.95893 23.96754 24.02140 24.03008 24.07212 24.07845 24.15837 24.16136 25.82576 25.93432 26.12049 26.37444 26.59644 26.75599 35.49174 35.54654 35.68809 49.96179 49.97374 50.00373 215.76378 215.83749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.537550 0.359061 0.111579 0.100206 0.030134 0.177122 -0.098747 -0.124384 -0.549570 0.189889 -0.802762 -0.171827 0.183320 -0.634796 -0.006875 -0.002331 0.375366 -0.320744 -1.108319 -0.063851 -0.078556 -0.646638 -0.010119 0.128359 -0.619997 -0.527639 0.843998 0.192039 0.188298 0.198494 0.174780 0.157634 0.152351 0.169340 0.150377 0.153763 0.173175 0.133877 0.160976 0.133230 0.136635 0.144825 0.155929 0.154851 -0.00000 -1.4961 2.9702 0.6821 3.3949 -192.9071 -169.6869 -171.0608 11.8000 3.2078 5.8889 -15.0222 8.1981 6.8241 11.8000 3.2078 5.8889 -2.3738 13.4068 19.0190 -6.2556 136.4912 36.2767 -8.2642 2.9317 2.7306 -6.2265 -20743.3717 -2407.6484 -1061.3441 437.8481 -335.0417 159.7654 -25.8275 73.5796 -10.1868 -3770.4770 -3339.8299 -544.9495 220.7075 -1.1566 28.2820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-308 PAULAPLA 2021-07-05T00:00:00.000 0 Electronic spectrum difenoconazole_RR CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9435988 RMSD=6.851e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0776622247 1.6614850587 -1.3571446525 0 -7.8085218018 0.03706863 -0.6576344719 0 3.4716247123 -0.6504089881 0.6854491937 0 2.9489198887 0.6514037994 -1.1132683957 0 -2.5226945032 -2.4584779259 0.1824507247 0 3.7684972308 2.1646602508 1.1414047287 0 4.6385014026 1.92908955 2.1593839455 0 5.5985813097 3.2367322088 0.5779230195 0 2.5087467367 0.2601755921 0.1845684823 0 4.6095037163 -0.6670427827 -0.1991107058 0 2.4733896225 1.5164276425 1.0840325801 0 3.9635096562 -0.268561322 -1.5208721893 0 1.1377359931 -0.4202854994 0.1460910343 0 5.2557920738 -2.0355283579 -0.1594183381 0 0.0167694067 0.1234242392 -0.4938177032 0 0.9602389404 -1.6452138625 0.8021566385 0 -1.2174847946 -0.5221156865 -0.4962894742 0 -0.2607296778 -2.3032794598 0.8242447099 0 -1.3525788053 -1.736577756 0.1715330787 0 4.3657531935 2.9404406579 0.2080931856 0 5.7143533641 2.5952806209 1.7758845341 0 -3.7335628445 -1.8189068457 -0.0258308278 0 -4.555718033 -2.2972381166 -1.0396146063 0 -4.1527151158 -0.78001882 0.8032581177 0 -5.813660271 -1.7307120293 -1.2335848916 0 -5.4046861874 -0.2062225215 0.6068567791 0 -6.2255884552 -0.6870125435 -0.4109311954 0 5.3172614226 0.1049661225 0.1239678273 0 2.20618293 1.2182921976 2.0961534468 0 1.7365067288 2.2220563055 0.7042032518 0 4.6358468117 0.2511835961 -2.2034615713 0 3.5171098721 -1.1366518758 -2.0225061243 0 4.5418270853 -2.8057035222 -0.461540764 0 5.6060226485 -2.2594035059 0.8498209611 0 6.1158423675 -2.065288418 -0.834175215 0 1.8137026041 -2.0800833743 1.3036503362 0 -2.0555828318 -0.0792757712 -1.0156224329 0 -0.3827597918 -3.2491916791 1.3363714241 0 3.8700820571 3.2390730091 -0.70148263 0 6.6069963233 2.627375421 2.3817086476 0 -4.2065966568 -3.1094970267 -1.6647022305 0 -3.5016658503 -0.4248331129 1.592508663 0 -6.4651964743 -2.0932186406 -2.0179900096 0 -5.7450219647 0.6011326448 1.2422106927 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0777,1.6615,-1.3571;-7.8085,.0371,-.6576;3.4716,-.6504,.6854;2.9489,.6514,-1.1133;-2.5227,-2.4585,.1825;3.7685,2.1647,1.1414;4.6385,1.9291,2.1594;5.5986,3.2367,.5779;2.5087,.2602,.1846;4.6095,-.667,-.1991;2.4734,1.5164,1.084;3.9635,-.2686,-1.5209;1.1377,-.4203,.1461;5.2558,-2.0355,-.1594;.0168,.1234,-.4938;.9602,-1.6452,.8022;-1.2175,-.5221,-.4963;-.2607,-2.3033,.8242;-1.3526,-1.7366,.1715;4.3658,2.9404,.2081;5.7144,2.5953,1.7759;-3.7336,-1.8189,-.0258;-4.5557,-2.2972,-1.0396;-4.1527,-.78,.8033;-5.8137,-1.7307,-1.2336;-5.4047,-.2062,.6069;-6.2256,-.687,-.4109;5.3173,.105,.124;2.2062,1.2183,2.0962;1.7365,2.2221,.7042;4.6358,.2512,-2.2035;3.5171,-1.1367,-2.0225;4.5418,-2.8057,-.4615;5.606,-2.2594,.8498;6.1158,-2.0653,-.8342;1.8137,-2.0801,1.3036;-2.0556,-.0793,-1.0156;-.3828,-3.2492,1.3364;3.8701,3.2391,-.7015;6.607,2.6274,2.3817;-4.2066,-3.1095,-1.6647;-3.5017,-.4248,1.5925;-6.4652,-2.0932,-2.018;-5.745,.6011,1.2422; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF72/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2683.5346411353 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0519703954 0.000000 8.082075 0.000000 4.586505 11.380607 0.000000 3.053500 10.784598 2.281079 0.000000 5.109433 5.905376 6.281241 6.425637 0.000000 4.485331 11.907584 2.867166 2.836407 7.865882 0.000000 5.765313 12.901307 3.191849 3.898387 8.627963 1.359663 0.000000 6.058584 13.838890 4.432310 4.069982 9.927081 2.194552 2.265547 0.000000 3.201674 10.353990 1.416750 1.425199 5.718958 2.475797 3.349780 4.308329 0.000000 5.225004 12.446420 1.441351 2.309009 7.363632 3.243889 3.507598 4.101404 2.328116 0.000000 3.423434 10.532787 2.418785 2.408843 6.447758 1.449414 2.452423 3.603112 1.545463 3.313153 0.000000 4.341854 11.807596 2.292512 1.428940 7.054636 3.611968 4.339305 4.400623 2.303134 1.524188 3.491729 0.000000 2.777993 8.993924 2.406429 2.452528 4.189785 3.820144 4.672073 5.784410 1.531071 3.497603 2.532699 3.284324 0.000000 6.474217 13.237076 2.411558 3.667573 7.797475 4.641742 4.634230 5.334595 3.596504 1.513941 4.680206 2.577930 4.434042 0.000000 1.764843 7.827482 3.731690 3.043023 3.684079 4.573408 5.626750 6.480582 2.586283 4.669572 3.234973 4.096981 1.400596 5.676289 0.000000 4.046700 9.047222 2.703760 3.591401 3.629912 4.745160 5.305405 6.737796 2.531758 3.908515 3.516398 4.038721 1.400849 4.419134 2.386999 0.000000 2.680782 6.616683 4.837428 4.372269 2.431822 5.895831 6.881394 7.857584 3.867861 5.836361 4.502847 5.287416 2.443376 6.656366 1.392879 2.773048 0.000000 4.537877 8.040047 4.084325 4.773464 2.356368 6.024761 6.610447 8.067461 3.827595 5.238674 4.704579 5.242504 2.441570 5.609928 2.775461 1.387192 2.414899 0.000000 3.991150 6.746298 4.971601 5.084886 1.374929 6.510432 7.299432 8.556728 4.347071 6.068584 5.104188 5.768891 2.816903 6.623403 2.403625 2.398991 1.392536 1.392594 0.000000 4.740614 12.545598 3.731157 2.998850 8.752125 1.352635 2.214669 1.320768 3.260805 3.638566 2.525099 3.667263 4.660303 5.068284 5.228950 5.742705 6.607420 7.020013 7.387500 0.000000 6.516144 13.976216 4.093090 4.446739 9.794308 2.091496 1.322248 1.363809 4.273279 3.970397 3.485173 4.704854 5.717980 5.039848 6.612419 6.444497 7.932926 7.784801 8.442776 2.096623 0.000000 5.330193 4.522069 7.333896 7.206978 1.385148 8.573923 9.429427 10.630753 6.582802 8.423988 7.133198 7.992725 5.071021 8.992957 4.249312 4.769435 2.869433 3.608021 2.390568 9.397076 10.582738 0.000000 6.102502 4.021894 8.374134 8.063467 2.377525 9.693191 10.612686 11.676945 7.612204 9.346939 8.274194 8.770654 6.110996 9.854388 5.202417 5.851755 3.819694 4.681980 3.470060 10.420302 11.719136 1.390143 0.000000 5.340821 4.020791 7.626351 7.493682 2.420660 8.457605 9.298593 10.548595 6.770514 8.820090 7.018388 8.457912 5.343234 9.540600 4.459060 5.185640 3.220391 4.179511 3.025697 9.314523 10.473666 1.393688 2.420856 0.000000 6.799261 2.726947 9.542865 9.081397 3.655852 10.612834 11.582490 12.577612 8.673941 10.528242 9.197307 9.890069 7.207124 11.125625 6.162709 7.073702 4.809276 5.949583 4.677140 11.292412 12.675418 2.406918 1.393196 2.794868 0.000000 6.115699 2.727005 8.887765 8.571878 3.682207 9.489685 10.384388 11.529383 7.938405 10.057134 8.078323 9.606988 6.562120 10.843400 5.541871 6.528485 4.341587 5.559244 4.353282 10.272390 11.525974 2.407010 2.793557 1.391132 2.424573 0.000000 6.792770 1.758077 9.759064 9.298185 4.147483 10.508260 11.466427 12.497384 8.805702 10.837181 9.097378 10.257914 7.389179 11.563038 6.295293 7.350228 5.011545 6.302184 5.018673 11.212409 12.574491 2.763997 2.403443 2.404103 1.391313 1.393173 0.000000 5.663024 13.149209 2.071769 2.727341 8.248610 2.770593 2.816214 3.176976 2.813453 1.096038 3.316859 2.162791 4.212459 2.160047 5.336405 4.744124 6.594002 6.115883 6.919560 2.992050 3.014660 9.254250 10.227426 9.535465 11.362662 10.737327 11.582346 0.000000 4.080722 10.453370 2.661480 3.342665 6.288337 2.061064 2.534838 4.229361 2.159558 3.820821 1.088427 4.287401 2.762111 4.997506 3.563737 3.380306 4.633711 4.483846 5.010010 3.345790 3.782318 7.000570 8.241074 6.789728 9.170696 7.884959 9.000579 3.848093 0.000000 2.704655 9.886169 3.355897 2.690743 6.349836 2.079285 3.259594 3.995139 2.171486 4.173366 1.088659 4.014185 2.766222 5.590907 2.965975 3.945626 4.206867 4.947932 5.049453 2.770404 4.136552 6.839883 7.940845 6.610991 8.739818 7.543385 8.549922 4.200065 1.779231 0.000000 4.845849 12.541839 3.242543 2.048028 8.017453 3.949914 4.674377 4.192429 3.198019 2.204826 4.133362 1.090000 4.267089 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12.002039 2.490078 5.020620 5.922655 4.070236 3.724834 1.775000 0.000000 7.114911 14.083288 3.361998 4.181831 8.707034 5.225458 5.205669 5.511171 4.410982 2.151152 5.456709 2.886575 5.333713 1.093558 6.488836 5.425338 7.501549 6.593001 7.542998 5.404300 5.356726 9.885591 10.676058 10.477422 11.940875 11.758200 12.425365 2.503153 5.886779 6.318743 3.071054 3.004648 1.778931 1.770153 0.000000 4.908462 10.045704 2.274829 3.819848 4.494954 4.676045 4.978477 6.566621 2.685562 3.474403 3.663101 3.985124 2.133496 3.740392 3.363823 1.081207 3.854237 2.140775 3.380092 5.737497 6.107136 5.710332 6.790255 6.126883 8.045886 7.490128 8.337304 4.294300 3.414877 4.344387 5.069432 3.854215 3.329427 3.823586 4.804053 0.000000 2.774459 5.765241 5.811184 5.058505 2.704473 6.603630 7.676260 8.492439 4.731679 6.740589 5.240841 6.043226 3.415136 7.616837 2.146628 3.853786 1.080843 3.398941 2.156433 7.200675 8.678575 2.611823 3.342246 2.863098 4.110705 3.723580 4.257222 7.462670 5.434103 4.757507 6.804072 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8.080008 11.867569 7.018012 7.955566 5.685281 6.827725 5.573156 12.149183 13.591061 3.392015 2.155215 3.877048 1.082221 3.402243 2.148829 12.175644 10.153083 9.659186 11.347413 10.028035 11.139333 12.408315 12.636643 8.920406 4.950293 7.041594 11.704038 14.578189 2.501781 4.960013 0.000000 6.464104 2.861051 9.317882 9.007521 4.568118 9.641671 10.508198 11.664690 8.328239 10.530996 8.270736 10.131465 7.043943 11.398880 6.036575 7.085213 4.978219 6.219949 5.089676 10.429263 11.643827 3.392711 3.875787 2.153068 3.401731 1.082278 2.150149 11.129724 8.020708 7.673990 10.943380 9.973232 10.969438 11.712508 12.332935 8.020412 4.378667 6.602100 10.158095 12.568869 4.958394 2.491578 4.290348 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2315,-1.5875,1.4514;-7.7339,-1.5517,.0833;3.2864,1.2316,-.4867;2.8711,-.0559,1.3499;-2.962,1.8719,-.5337;4.1452,-1.4924,-.7377;5.0366,-1.1442,-1.7035;6.0914,-2.162,.0239;2.4742,.1783,.0013;4.3234,1.5112,.4744;2.7509,-1.1042,-.8155;3.6568,1.0616,1.7693;1.0011,.5825,-.1029;4.7013,2.975,.3931;-.0464,-.1348,.4885;.651,1.7162,-.8476;-1.3761,.2598,.3606;-.666,2.1244,-.9999;-1.6818,1.3908,-.3922;4.7985,-2.0912,.2843;6.1831,-1.5705,-1.2015;-4.0436,1.0219,-.3722;-5.0224,1.3823,.5469;-4.1893,-.1181,-1.1606;-6.1627,.594,.686;-5.3226,-.9122,-1.0181;-6.3009,-.549,-.0951;5.1883,.8752,.2535;2.5172,-.9137,-1.8613;2.1313,-1.919,-.4449;4.3561,.7158,2.5305;3.0148,1.851,2.1805;3.8324,3.607,.5928;5.0855,3.2119,-.6006;5.4813,3.2035,1.1247;1.4458,2.2821,-1.3135;-2.1558,-.3101,.8458;-.9212,3.0024,-1.5794;4.2943,-2.4344,1.1732;7.1129,-1.4597,-1.7382;-4.8856,2.2766,1.1417;-3.4198,-.3797,-1.8764;-6.9336,.8624,1.3965;-5.4508,-1.8006,-1.6229; 0.4253561 0.0638008 0.0598154 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.66D-07 NBFU= 1217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94838080747 -2045.03356344351 -0.085182636044 -2045.03329382393 0.000269619582 -2045.03417187709 -0.000878053159 -2045.03421572373 -0.000043846636 -2045.03422857969 -0.000012855970 -2045.03422993343 -0.000001353739 -2045.03423003383 -0.000000100398 -2045.03423005050 -0.000000016666 -2045.03423005143 -0.000000000928 -2045.03423005144 -0.000000000016 -2045.03423005176 -0.000000000313 -2045.03423005 12 2.037821783953e+03 -1.017481113932e+04 3.408472454572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.87925 2.88086 2.88982 2.89583 2.90039 2.90994 2.91137 2.91954 2.92343 2.93138 2.93790 2.94546 2.95202 2.95487 2.95673 2.96283 2.96786 2.97202 2.98315 2.98833 2.99562 3.00231 3.01128 3.01561 3.02093 3.02515 3.03508 3.03709 3.05082 3.05480 3.05921 3.06938 3.08438 3.09142 3.10057 3.10754 3.11922 3.12193 3.13016 3.13489 3.14128 3.15698 3.16277 3.16625 3.17025 3.18134 3.18760 3.19413 3.20022 3.20226 3.20942 3.21873 3.22219 3.22999 3.23699 3.24494 3.24662 3.24771 3.25912 3.26265 3.26818 3.27450 3.28232 3.28442 3.29265 3.30344 3.31163 3.31282 3.32276 3.32675 3.33383 3.34098 3.34621 3.35245 3.36061 3.36658 3.37372 3.37892 3.39096 3.39411 3.40322 3.40942 3.41529 3.41757 3.41978 3.42438 3.43100 3.44864 3.45303 3.46042 3.46326 3.47747 3.48353 3.48859 3.50127 3.50206 3.51617 3.51810 3.52570 3.54634 3.55059 3.55808 3.56277 3.57329 3.58055 3.58769 3.59311 3.60182 3.61538 3.62543 3.62843 3.64083 3.64549 3.66326 3.67048 3.67613 3.68394 3.68550 3.69365 3.69731 3.70085 3.71139 3.71536 3.72440 3.74036 3.75266 3.76593 3.77224 3.79033 3.81307 3.81793 3.82372 3.83572 3.84327 3.86189 3.86907 3.87607 3.88617 3.89246 3.90268 3.90783 3.91839 3.92427 3.93208 3.93695 3.94431 3.96406 3.97817 3.99173 3.99907 4.01467 4.01727 4.03309 4.04479 4.04869 4.05795 4.07380 4.08922 4.09490 4.10649 4.11082 4.13256 4.13720 4.15803 4.15886 4.16746 4.18104 4.18577 4.19056 4.20011 4.21012 4.21559 4.22648 4.23030 4.23439 4.24318 4.24516 4.26604 4.27056 4.28403 4.29073 4.29942 4.30697 4.31315 4.31735 4.32350 4.33209 4.33461 4.34278 4.34735 4.35750 4.36261 4.36494 4.37331 4.37936 4.38147 4.38742 4.40161 4.42306 4.43048 4.44530 4.44706 4.45777 4.46468 4.47402 4.48176 4.49104 4.49441 4.50610 4.50739 4.50966 4.52786 4.52964 4.53935 4.54561 4.55863 4.56479 4.56971 4.57413 4.58257 4.58616 4.60028 4.61194 4.62085 4.63177 4.64320 4.65923 4.66460 4.67218 4.69883 4.70808 4.71904 4.74525 4.74921 4.76715 4.78522 4.79037 4.79314 4.80929 4.84143 4.84773 4.87281 4.90463 4.93009 4.93253 4.94199 4.95553 4.96225 4.96722 4.98382 5.01559 5.02882 5.04716 5.09626 5.11575 5.11938 5.12844 5.15035 5.17568 5.22133 5.22596 5.24263 5.26443 5.26975 5.27322 5.28195 5.28956 5.30583 5.32756 5.33721 5.37416 5.39570 5.40580 5.41873 5.43035 5.44934 5.46000 5.46222 5.49811 5.50315 5.51758 5.53891 5.55725 5.57698 5.58587 5.60405 5.62476 5.66317 5.67958 5.71013 5.72928 5.75466 5.77348 5.77820 5.79386 5.79844 5.81520 5.83456 5.83778 5.85347 5.86325 5.87349 5.88049 5.89361 5.89833 5.92751 5.94645 5.94887 5.96809 5.97195 5.99335 6.03202 6.07814 6.10829 6.11475 6.15571 6.18031 6.19976 6.23471 6.25225 6.42551 6.45457 6.48853 6.50838 6.57626 6.61624 6.63562 6.68004 6.70691 6.75774 6.85017 7.06884 7.09507 7.10738 7.12039 7.13699 7.15405 7.17465 7.18697 7.19223 7.19623 7.21428 7.24545 7.25622 7.26808 7.27027 7.27486 7.27782 7.28671 7.30830 7.32636 7.32889 7.33834 7.34664 7.36474 7.36921 7.37849 7.39898 7.41205 7.42564 7.43137 7.44357 7.44503 7.45611 7.46572 7.47960 7.50090 7.50871 7.53182 7.54395 7.57191 7.58157 7.59235 7.60077 7.61722 7.62458 7.63353 7.67248 7.67657 7.72353 7.75523 7.79906 7.81553 7.83578 7.84002 7.85499 7.86215 7.87250 7.87628 7.88294 7.91147 7.92078 7.94660 7.96150 7.96423 7.97761 7.99932 8.00459 8.03166 8.06276 8.08794 8.12167 8.12703 8.15409 8.17805 8.19065 8.25219 8.26779 8.27237 8.29961 8.30590 8.32867 8.40251 8.40758 8.42103 8.44572 8.45458 8.52820 8.55688 8.65090 8.68027 8.70224 8.77230 8.89138 9.35636 9.37152 10.02578 10.09149 10.20171 10.45487 10.50730 10.53933 10.56495 10.58875 10.67621 10.71055 10.79768 10.92129 10.99062 11.09464 11.29242 11.49118 12.29016 14.45516 14.48536 14.50702 14.53069 14.55879 14.60187 14.61845 14.64261 14.66910 14.91138 14.96414 15.04294 15.06104 15.10324 15.29508 23.87760 24.09557 24.31916 24.40324 24.45108 24.50641 24.56361 24.91351 24.93482 24.95134 24.97667 24.98971 25.14820 25.32898 25.35801 25.39098 25.40742 25.77188 25.78842 26.03511 26.21336 27.08384 27.19361 28.08895 28.43398 36.17942 36.22683 36.34140 50.28385 50.35915 50.37373 216.03320 216.11492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.516755 -0.269005 -0.666791 -0.565417 -0.751952 -0.233712 -0.617889 -0.888154 0.687508 0.181774 -0.132981 -0.027485 0.362104 -0.620253 0.309045 0.156290 -0.469736 -0.094616 0.292400 0.445734 0.439798 0.480298 -0.222383 0.120626 -0.657240 -0.781749 1.230106 0.167148 0.163441 0.204388 0.158511 0.163549 0.158816 0.150356 0.148485 0.169822 0.173288 0.144328 0.220238 0.179555 0.150765 0.151740 0.152025 0.153980 -0.00000 -1.5161 2.9595 0.6511 3.3884 -192.6474 -169.2208 -170.4718 11.1258 3.2356 5.5518 -15.2007 8.2258 6.9748 11.1258 3.2356 5.5518 -2.3886 12.8643 18.9417 -6.6167 134.4330 34.1397 -8.0331 2.5422 2.5209 -6.1182 -20702.0631 -2403.8926 -1059.1594 415.6724 -323.1678 153.0302 -25.8341 72.2604 -11.1278 -3759.3790 -3332.3894 -545.2874 210.8360 -0.5973 26.7406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-308 PAULAPLA 2021-07-05T00:00:00.000 0 Single Point difenoconazole_RR CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0342301 RMSD=5.048e-09 Dipole=-0.3406456,-1.2369298,-0.3621187 Quadrupole=-6.9916691,1.9748163,5.0168528,-10.9029671,-4.7513133,2.612743 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0776622247 1.6614850587 -1.3571446525 0 -7.8085218018 0.03706863 -0.6576344719 0 3.4716247123 -0.6504089881 0.6854491937 0 2.9489198887 0.6514037994 -1.1132683957 0 -2.5226945032 -2.4584779259 0.1824507247 0 3.7684972308 2.1646602508 1.1414047287 0 4.6385014026 1.92908955 2.1593839455 0 5.5985813097 3.2367322088 0.5779230195 0 2.5087467367 0.2601755921 0.1845684823 0 4.6095037163 -0.6670427827 -0.1991107058 0 2.4733896225 1.5164276425 1.0840325801 0 3.9635096562 -0.268561322 -1.5208721893 0 1.1377359931 -0.4202854994 0.1460910343 0 5.2557920738 -2.0355283579 -0.1594183381 0 0.0167694067 0.1234242392 -0.4938177032 0 0.9602389404 -1.6452138625 0.8021566385 0 -1.2174847946 -0.5221156865 -0.4962894742 0 -0.2607296778 -2.3032794598 0.8242447099 0 -1.3525788053 -1.736577756 0.1715330787 0 4.3657531935 2.9404406579 0.2080931856 0 5.7143533641 2.5952806209 1.7758845341 0 -3.7335628445 -1.8189068457 -0.0258308278 0 -4.555718033 -2.2972381166 -1.0396146063 0 -4.1527151158 -0.78001882 0.8032581177 0 -5.813660271 -1.7307120293 -1.2335848916 0 -5.4046861874 -0.2062225215 0.6068567791 0 -6.2255884552 -0.6870125435 -0.4109311954 0 5.3172614226 0.1049661225 0.1239678273 0 2.20618293 1.2182921976 2.0961534468 0 1.7365067288 2.2220563055 0.7042032518 0 4.6358468117 0.2511835961 -2.2034615713 0 3.5171098721 -1.1366518758 -2.0225061243 0 4.5418270853 -2.8057035222 -0.461540764 0 5.6060226485 -2.2594035059 0.8498209611 0 6.1158423675 -2.065288418 -0.834175215 0 1.8137026041 -2.0800833743 1.3036503362 0 -2.0555828318 -0.0792757712 -1.0156224329 0 -0.3827597918 -3.2491916791 1.3363714241 0 3.8700820571 3.2390730091 -0.70148263 0 6.6069963233 2.627375421 2.3817086476 0 -4.2065966568 -3.1094970267 -1.6647022305 0 -3.5016658503 -0.4248331129 1.592508663 0 -6.4651964743 -2.0932186406 -2.0179900096 0 -5.7450219647 0.6011326448 1.2422106927