Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization oxpoconazole CONF307 water EM64L-G16RevC.01 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927476/Gau-9550.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927476/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF307/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 oxpoconazole CONF307 water 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 35 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 -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 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.735 1.4077 1.4075 1.2159 1.4939 1.488 1.3318 1.4308 1.3732 1.3562 1.3034 1.3702 1.5356 1.5179 1.5297 1.5246 1.5216 1.0897 1.0975 1.5239 1.0894 1.0948 1.0898 1.09 1.0866 1.0908 1.0879 1.0902 1.0882 1.0905 1.0916 1.5329 1.0937 1.0915 1.5025 1.093 1.0922 1.3922 1.3938 1.3606 1.0767 1.079 1.3881 1.0832 1.3863 1.0836 1.0781 1.3847 1.0815 1.3863 1.0815 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 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.2337 110.4512 120.2183 128.8568 127.0337 125.0745 107.1606 105.4712 101.9992 110.9564 107.3754 110.7651 112.2187 112.9389 98.5312 112.1512 114.9298 109.8062 109.4578 111.1925 104.3235 109.1469 111.7617 112.2541 111.1931 108.1636 113.8473 108.3351 109.6629 109.7195 108.8741 106.1172 109.9526 110.906 111.7853 107.7756 107.5602 108.7188 109.3145 112.185 111.8309 107.0341 107.9195 108.3569 113.2689 111.9277 108.2662 109.0059 106.6552 107.4163 112.1847 110.8848 110.1739 108.654 108.2322 106.5104 125.9033 117.9613 116.1319 112.8121 109.4722 108.4888 109.9017 109.4093 106.5532 121.5749 120.3696 118.0216 105.1072 122.6757 132.1607 111.6572 122.0987 126.2317 121.4457 119.807 118.7474 121.4748 119.7741 118.7508 110.5865 122.0264 127.386 119.0659 120.1945 120.7397 119.0451 120.2375 120.7172 119.5564 119.4968 120.9466 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 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 33.5881 -84.416 151.725 -44.1753 -164.3344 76.0678 -10.6443 107.4964 -125.2649 176.5736 -65.2857 61.953 -13.6982 101.833 -129.8771 158.2874 -86.1814 42.1085 4.0175 -175.2935 -167.2874 13.4017 -100.8621 78.506 68.0615 -112.5704 171.4375 -6.1366 0.9089 -176.6652 -172.1498 9.0523 -1.3863 179.8159 1.236 179.9735 -0.6306 179.0079 -52.4281 -174.781 69.8165 -164.9669 72.6802 -42.7222 68.1912 -54.1617 -169.5641 56.0357 -63.065 175.4261 167.328 48.2273 -73.2816 -66.6048 174.2945 52.7855 33.6398 151.6896 -86.9841 -83.7001 34.3497 155.6761 153.9736 -87.9766 33.3497 -171.5244 69.911 -52.0774 -63.0516 178.3839 56.3954 58.2387 -60.3258 177.6858 -82.8086 40.9198 159.126 167.4537 -68.8179 49.3883 45.9597 169.6882 -72.1056 -175.7327 -54.0438 63.6175 -54.1448 67.5441 -174.7946 61.5891 -176.722 -59.0607 65.9762 -56.7355 -172.6395 -56.9801 -179.6917 64.4043 -172.2576 65.0307 -50.8732 -99.0093 78.8326 23.462 -158.6961 140.1298 -42.0283 177.6994 -2.2971 -0.1914 179.8121 -177.849 2.3832 0.0682 -179.6995 -0.1881 -179.8024 177.0569 -2.5574 0.122 -179.9073 -179.8815 0.0892 0.121 -179.7308 179.8911 0.0392 179.916 0.0751 -0.0546 -179.8954 179.9649 -0.1942 -0.184 179.6569 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|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 727 A 702 A 1109 727 2392.6745372553 49 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= 702 RedAO= T EigKep= 1.34D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.14D-07 NBFU= 701 Berny optimization. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00190 0.00308 0.00343 0.00439 0.00459 0.00504 0.00681 0.00730 0.01336 0.01539 0.01609 0.01742 0.02192 0.02217 0.02228 0.02249 0.02268 0.02270 0.02272 0.02279 0.02342 0.02438 0.02517 0.02695 0.03455 0.03695 0.03919 0.04271 0.04546 0.04758 0.04859 0.04901 0.04986 0.05286 0.05352 0.05398 0.05473 0.05573 0.05669 0.05770 0.05816 0.05958 0.05980 0.06948 0.07861 0.08175 0.08277 0.08631 0.09182 0.09410 0.10563 0.10991 0.12117 0.12301 0.12789 0.13492 0.14243 0.15046 0.15654 0.15892 0.15940 0.15994 0.15998 0.16000 0.16001 0.16002 0.16004 0.16007 0.16015 0.16040 0.16068 0.16126 0.16427 0.17507 0.18880 0.21162 0.21813 0.22002 0.22048 0.22862 0.23302 0.23672 0.23695 0.24982 0.25078 0.25188 0.26113 0.26363 0.26486 0.28045 0.29378 0.29686 0.30104 0.30230 0.30554 0.31131 0.31697 0.32269 0.32618 0.33991 0.34311 0.34439 0.34501 0.34566 0.34654 0.34677 0.34739 0.34761 0.34816 0.34848 0.34884 0.34939 0.35017 0.35205 0.35259 0.35574 0.35621 0.35693 0.35819 0.35855 0.36122 0.36298 0.36480 0.39879 0.41168 0.41514 0.43109 0.43178 0.45158 0.46806 0.47337 0.47593 0.47935 0.48530 0.50721 0.54571 0.59533 0.63795 0.86715 0.96627 -4.96856014e-10 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 R48 R49 R50 R51 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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-1.19328 0.87700 0.80125 2.95035 -1.26256 3.05770 -1.10870 0.94641 -1.09909 1.01770 3.07281 0.94565 3.06244 -1.16563 1.09056 -1.03948 -3.07568 -1.04063 3.11251 1.07632 -3.07003 1.08311 -0.95308 -1.78041 1.31455 0.34685 -2.84137 2.39378 -0.79444 3.09491 -0.04190 -0.00104 -3.13785 -3.09568 0.04419 0.00074 3.14061 -0.00681 -3.14125 3.10770 -0.02674 -0.00087 -3.14026 3.13597 -0.00343 0.00146 -3.13856 -3.13842 0.00474 -3.13996 0.00318 -0.00057 -3.14062 3.13967 -0.00347 -0.00349 3.13656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000466 0.000087 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.892020e-10 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 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4303 1.4281 1.2295 1.5129 1.5078 1.3359 1.4485 1.3841 1.366 1.3166 1.3848 1.5365 1.5218 1.5344 1.5329 1.528 1.0887 1.0952 1.5305 1.0901 1.0943 1.0909 1.0911 1.0884 1.093 1.0892 1.0917 1.0894 1.0912 1.0937 1.5423 1.0941 1.0939 1.511 1.0942 1.0942 1.3986 1.4004 1.3671 1.0765 1.0785 1.395 1.0846 1.3932 1.085 1.0785 1.3896 1.0828 1.3914 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.8006 110.2215 119.8933 129.8806 127.7664 124.6016 107.2581 105.4438 102.406 110.5283 106.897 109.4735 112.2947 114.5283 98.5072 110.3388 115.3614 110.073 109.9713 111.7945 104.5469 108.3521 110.9522 112.2693 111.0508 109.558 113.9949 108.3071 107.9768 109.9608 109.4271 106.918 108.8024 109.7641 111.2559 108.7038 108.7638 109.5024 109.0533 111.2649 110.7865 108.1767 108.6899 108.7973 112.3734 111.3436 107.708 109.4054 107.5262 108.3172 112.1753 110.176 109.8125 108.7339 108.6845 107.1131 125.7323 117.7862 116.4653 112.7152 109.2651 108.5523 109.5474 109.3512 107.2566 121.3712 120.3773 118.1994 105.2815 121.9744 132.7266 111.495 121.814 126.6863 121.4027 119.5967 119.0 121.4184 119.5663 119.0152 110.5136 121.8462 127.6389 118.743 120.6768 120.58 118.729 120.7031 120.5679 119.2523 119.2405 121.5072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 28.7125 -87.8296 146.9279 -42.4028 -162.3083 77.3808 -4.548 112.7502 -118.8685 174.7525 -67.9492 60.4321 -18.6896 96.4963 -135.6314 162.1007 -82.7134 45.1589 1.128 179.6272 -179.7274 -1.2281 -96.3443 85.0328 75.7239 -102.8991 173.9505 -4.7085 0.7815 -177.8774 -174.3835 6.3517 -0.9427 179.7925 0.6808 179.9017 -0.1634 179.4535 -65.3171 171.9406 56.4983 -177.3864 59.8712 -55.5711 55.4811 -67.2612 177.2965 52.6621 -66.1732 172.467 164.2066 45.3712 -75.9885 -70.1211 171.0436 49.6838 35.6916 152.9345 -84.0258 -79.7013 37.5415 160.5812 156.6998 -86.0574 36.9823 -174.1685 66.5862 -54.5829 -66.505 174.2496 53.0806 56.0254 -63.22 175.6109 -81.2335 41.9006 160.5188 168.4965 -68.3693 50.2489 45.9082 169.0423 -72.3395 175.1956 -63.5211 54.2281 -62.97 58.3132 176.0624 54.1842 175.4675 -66.7834 62.485 -59.5576 -176.2227 -59.6232 178.3342 61.6691 -175.8994 62.058 -54.6071 -102.0167 75.3117 19.8665 -162.805 137.1463 -45.5252 177.325 -2.4006 -0.0599 -179.7855 -177.3692 2.5322 0.0426 179.944 -0.3923 -179.9813 178.059 -1.53 -0.0499 -179.9236 179.6774 -0.1964 0.0837 -179.8265 -179.8183 0.2715 -179.9062 0.1822 -0.0323 -179.9439 179.8896 -0.1988 -0.2001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0614934050 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.947758 0.000000 6.656232 4.136574 0.000000 8.347580 2.255635 2.269669 0.000000 8.813839 4.576059 2.270877 2.345068 0.000000 10.113908 6.599544 4.143920 4.435889 2.200681 0.000000 7.742465 1.407718 2.814532 1.493918 3.739881 5.870993 0.000000 9.730591 2.320833 3.661929 1.487973 2.912183 4.591515 2.449340 0.000000 9.739065 1.407528 4.459329 2.286745 4.294657 6.035239 2.266465 1.529651 0.000000 6.750721 2.426127 3.034366 2.493309 4.389105 6.344298 1.535616 3.428393 3.020624 0.000000 7.444792 2.358362 3.054539 2.500148 4.331143 6.530380 1.517891 3.588487 3.539106 2.545396 0.000000 10.800553 3.036708 4.494958 2.499851 3.396870 4.894711 3.383079 1.524613 2.498941 4.677284 4.050143 0.000000 10.241003 3.622358 4.220401 2.537311 2.975484 3.987675 3.656409 1.521588 2.491124 4.197891 4.935524 2.513349 0.000000 6.734651 2.913151 4.430866 3.852830 5.893324 7.864619 2.563699 4.586823 3.737970 1.523885 3.158292 5.730819 5.422577 0.000000 7.791405 3.524253 1.215903 1.331815 1.430764 3.566728 2.451176 2.544474 3.575443 3.056333 3.045643 3.357845 3.105920 4.539802 0.000000 6.024026 4.373059 5.182845 5.023293 6.791394 8.583486 3.921933 5.786308 4.986918 2.536978 4.512532 7.067048 6.360038 1.532938 5.485538 0.000000 4.522204 5.273440 4.969682 5.461097 6.894831 8.622827 4.469009 6.500556 5.981702 3.091748 4.760437 7.759239 7.068872 2.528520 5.588829 1.502508 0.000000 9.816134 5.237304 3.285749 3.193709 1.373239 2.244900 4.568442 3.490189 4.974661 5.494888 4.894975 3.356941 3.663373 6.945225 2.509897 7.974150 8.087423 0.000000 9.051947 5.580862 3.037146 3.391442 1.356230 1.303408 4.755550 3.759451 5.093726 5.089296 5.512923 4.397524 3.260084 6.609135 2.473168 7.285709 7.332294 2.196399 0.000000 3.988567 5.849790 4.613892 5.511187 6.504688 7.985845 4.853847 6.611280 6.358729 3.448552 5.267508 7.942482 6.952170 3.451628 5.350838 2.527137 1.392221 7.765242 6.720509 0.000000 3.987385 5.948746 5.634528 6.272031 7.730362 9.551517 5.145763 7.406672 6.876145 4.007078 5.038436 8.524287 8.151485 3.260809 6.372628 2.513479 1.393757 8.818636 8.290193 2.388319 0.000000 10.543173 6.418542 4.243887 4.332002 2.170443 1.370193 5.771699 4.447537 5.969429 6.547429 6.209556 4.339800 4.188947 8.041879 3.564105 8.956205 9.031794 1.360566 2.128169 8.552159 9.840371 0.000000 2.701457 6.921532 4.990907 6.341664 7.009214 8.358495 5.785334 7.576214 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5.256450 7.958339 8.229952 5.263124 8.826085 9.073487 9.333479 2.764675 3.774870 5.112005 4.823368 3.874640 2.588301 4.133925 1.775140 1.773289 0.000000 10.107742 4.506478 4.450251 3.025407 2.565209 3.061655 4.406510 2.188355 3.467987 5.105671 5.456931 2.711938 1.089450 6.540993 3.260063 7.429783 7.775389 2.835962 2.732126 7.440141 8.723245 3.094129 8.100997 9.304364 9.002460 3.896343 3.674497 5.278626 4.700842 6.334827 5.270043 5.866474 2.924022 2.570678 3.755359 0.000000 9.059869 3.908471 4.204602 2.727230 3.043961 3.805701 3.780457 2.176983 2.833885 3.992773 5.146400 3.481551 1.091240 5.371637 3.170213 6.020668 6.407792 3.956323 2.973178 6.004079 7.508815 4.312482 6.790225 8.163396 7.824461 3.516451 2.520394 4.234127 3.312162 5.899625 5.312727 5.542559 3.778335 3.764204 4.322826 1.779802 0.000000 10.722223 3.996423 5.403610 3.449699 4.022709 4.731181 4.404174 2.132463 2.632591 5.015292 5.656551 2.848768 1.093663 6.236410 4.223315 7.081890 7.730153 4.469076 4.227143 7.518151 8.818933 4.853652 8.421130 9.610994 9.412822 2.739657 2.665046 5.508580 4.407295 6.306331 5.569019 6.301588 2.618431 3.307361 3.795118 1.760856 1.771172 0.000000 6.619981 3.489849 4.357445 4.239166 6.156633 8.176007 2.855520 5.274123 4.657945 2.166665 2.781879 6.131240 6.372684 1.094105 4.724179 2.158647 2.773473 7.196032 6.906192 3.907259 2.976742 8.326038 4.895112 4.180998 4.985769 5.435719 4.665393 2.489419 3.064878 2.354328 3.845279 2.792694 6.920591 6.722935 5.697163 7.121151 6.131206 6.976429 0.000000 7.840999 2.698821 5.089902 4.162234 6.366293 8.301444 2.778783 4.731708 3.678590 2.161885 3.325229 5.680723 5.745495 1.093880 5.044453 2.157843 3.468333 7.415224 7.049388 4.413719 4.185415 8.494122 5.676665 5.497801 6.110967 4.284344 3.527716 3.062830 2.533327 2.865554 4.231543 3.824379 6.245259 6.488396 5.333383 6.669070 5.525801 6.105895 1.760110 0.000000 6.536661 4.484133 5.569797 5.114697 6.799481 8.319501 4.193710 5.756530 4.900047 2.783412 5.097875 7.083417 6.237041 2.165536 5.660348 1.094168 2.141646 8.089056 7.027272 2.638180 3.403884 8.897756 4.025976 4.568481 4.793420 5.669243 4.222104 3.169988 2.524144 4.971539 6.098657 5.236736 7.639694 7.771972 7.057349 7.148191 5.590872 6.640969 3.060034 2.493400 0.000000 6.534043 5.028917 6.175280 5.950495 7.786708 9.525904 4.718277 6.751222 5.840062 3.480012 5.138890 7.882566 7.516275 2.156395 6.477380 1.094235 2.139202 9.003093 8.212105 3.326855 2.728223 9.959697 4.511180 4.083687 4.790740 6.539342 5.405270 3.813208 3.725880 4.704932 6.192544 5.190664 8.507793 8.584242 7.621679 8.406779 7.010705 7.956490 2.481036 2.434418 1.762073 0.000000 9.820027 5.283047 3.538461 3.405547 2.157060 3.320924 4.659086 3.648618 5.100778 5.743841 4.752453 3.200311 4.012759 7.094023 2.852014 8.254713 8.305479 1.076533 3.237896 8.192929 8.768536 2.241683 8.549672 9.108213 8.991652 5.632503 5.759126 5.575203 5.988414 5.788397 4.168532 4.796800 4.003240 2.245805 3.585426 3.397562 4.592510 4.846795 7.172045 7.437523 8.421910 9.175897 0.000000 7.395165 5.592178 3.216418 3.536396 2.140711 2.143196 4.719097 4.039758 5.068174 4.642120 5.684605 5.081123 3.424822 6.117012 2.773331 6.547266 6.265622 3.241952 1.078523 5.510014 7.099882 3.204036 5.709451 7.270095 6.615400 5.974934 4.868616 4.168685 4.317996 6.642682 5.925863 5.534110 5.749453 4.833243 5.790678 3.210644 2.827927 4.390282 6.615359 6.726251 6.355289 7.638894 4.216047 0.000000 4.876154 5.652587 4.973341 5.249361 6.119358 7.200220 4.884807 6.108699 5.805781 3.414437 5.835582 7.554474 6.212892 3.650228 5.259147 2.743287 2.151937 7.499957 5.960469 1.084627 3.388190 8.043039 2.142346 3.872449 3.376291 6.771100 5.082832 3.058146 3.060927 6.097877 6.792668 5.630078 8.227377 7.967617 7.757091 6.883668 5.322966 6.839584 4.319151 4.423607 2.407331 3.626627 8.069538 5.074194 0.000000 4.876305 6.110526 5.751725 6.420923 7.846042 9.619847 5.283577 7.629474 7.137405 4.202950 5.130944 8.608592 8.512012 3.219132 6.503387 2.724178 2.153546 8.984274 8.340068 3.388038 1.084992 9.972307 3.872506 2.141137 3.376899 7.989496 6.934080 3.936975 4.888959 4.801577 6.181095 4.673925 9.458040 9.069823 8.249063 9.189693 8.041479 9.205990 2.686271 4.007255 3.748292 2.582110 9.088073 7.847242 4.289688 0.000000 10.734838 7.429292 5.285449 5.360861 3.241494 2.157909 6.828527 5.324333 6.850539 7.597339 7.252613 5.148447 4.841833 9.090206 4.626836 9.996044 9.877296 2.198379 3.175695 9.400813 10.475090 1.078456 9.555197 10.624403 10.171028 7.349250 7.232202 7.297182 7.548890 8.319906 6.822990 7.213940 5.593023 4.188490 5.896963 3.820267 5.216114 5.541444 9.341497 9.504950 9.966544 11.023104 2.756963 4.193920 9.107703 11.006019 0.000000 2.872234 7.559072 5.471549 6.604934 6.752147 7.455762 6.482325 7.699497 7.768107 5.176328 7.131404 9.046202 7.710248 5.523429 6.115901 4.694780 3.417226 8.055000 6.375244 2.158656 3.870307 8.403222 1.082770 3.406484 2.152737 8.812968 7.179632 4.372595 5.098589 7.535530 8.034930 6.577749 9.849349 9.207319 9.276945 8.110209 6.806883 8.513350 5.833407 6.492253 4.713395 5.437995 8.707560 5.466375 2.473356 4.955263 9.399057 0.000000 2.873568 7.908324 6.190221 7.572128 8.353089 9.818037 6.789018 8.957033 8.810162 5.728559 6.566819 9.945896 9.663483 5.247796 7.216992 4.683039 3.417848 9.456486 8.646525 3.870692 2.157309 10.269790 3.406178 1.082843 2.154330 9.782290 8.593073 5.028467 6.368652 6.529355 7.524760 5.779763 10.901032 10.178933 9.693612 10.145569 9.096638 10.513542 4.750396 6.215156 5.520903 4.802551 9.662207 8.111875 4.955277 2.472387 11.253151 4.298590 0.000000 C19H24ClN3O2 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970147 0.1152336 0.0922004 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= 720 720 720 720 720 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2376.9590325210 49 49 49 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 -0.0609734114 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2381.8866164437 49 49 49 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 -0.0615194102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.3436506557 49 49 49 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 -0.0614882857 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2384.6220278530 49 49 49 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 -0.0612649623 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2383.8593760579 49 49 49 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 -0.0613268329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2385.6343128605 49 49 49 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 -0.0614054477 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.6515654185 49 49 49 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 -0.0614473684 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.3723943911 49 49 49 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 -0.0614210218 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2389.5136232346 49 49 49 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 -0.0614421478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2389.4500386759 49 49 49 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 -0.0614536767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.8200489363 49 49 49 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 -0.0614484558 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3440811317 49 49 49 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 -0.0614445072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.4229994671 49 49 49 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 -0.0614435474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3298049429 49 49 49 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 -0.0614411351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3777522097 49 49 49 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 -0.0614415910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3769809479 49 49 49 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 -0.0614419097 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3388193681 49 49 49 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 -0.0614415842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3157079522 49 49 49 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 -0.0614415162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.30D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04390396266 -1513.31683073178 -0.272926769126 -1513.69488428815 -0.378053556364 -1513.38634068771 0.308543600433 -1513.74049123201 -0.354150544292 -1513.76752791210 -0.027036680096 -1513.76785416405 -0.000326251949 -1513.76786158211 -0.000007418054 -1513.76786362327 -0.000002041163 -1513.76786373925 -0.000000115983 -1513.76786375043 -0.000000011174 -1513.76786375143 -0.000000001005 -1513.76786375171 -0.000000000279 -1513.76786375169 0.000000000022 -1513.76786375175 -0.000000000066 -1513.76786375141 0.000000000346 -1513.76786375 16 1.508737392866e+03 -8.330245668009e+03 2.915115815624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. -1.32034110e+00 -3.52559152e+00 -3.69794185e-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 45 46 47 48 49 17 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 1 1 1 1 1 1 1 -0.013549333 -0.006626445 0.003066656 0.005009084 0.011330121 0.009890969 -0.020136508 0.001034787 0.004688766 -0.001993518 -0.003671989 0.000131876 0.000140913 0.001677795 0.000987287 0.000685542 -0.010839801 -0.010821404 -0.011306812 0.000436192 0.003813862 0.006499139 -0.000377796 -0.003837401 0.009778084 0.003472318 -0.010214884 -0.003154640 -0.000770879 -0.003923710 -0.001597897 -0.000909674 0.005922268 0.004190147 -0.003266226 0.004104100 0.001420103 -0.001735513 -0.006199392 0.002157281 0.002452572 0.002591934 0.010194546 0.002446894 -0.001023277 0.000459227 0.003408080 -0.002752408 0.001011907 0.001870143 -0.001203283 0.004468650 -0.002914824 0.009210855 -0.009151342 0.009728475 -0.010424900 0.002084367 -0.001473480 -0.004224493 0.001517772 0.003343898 0.003295930 0.007434673 -0.009802447 0.005991828 -0.001081046 -0.003369297 -0.003818607 -0.001867460 0.001888763 0.004390482 0.006936008 0.003244822 -0.001427219 -0.000387527 -0.000367832 0.001199595 -0.001470730 -0.000445711 0.001185732 0.000635518 -0.001139857 0.000655651 0.001283483 -0.000493736 0.000650260 0.000665770 0.001679490 -0.001234306 0.001940971 -0.000805214 -0.001128473 -0.001228172 -0.001274833 -0.001590432 0.001114672 0.001178561 -0.001322825 -0.001387977 -0.000730681 -0.000494140 -0.001506648 0.001323532 0.000947026 -0.000642512 -0.001359650 0.001301013 -0.001750592 0.000203470 0.000577958 0.001571552 0.001209534 0.000404396 -0.000430681 -0.000594101 0.000521508 0.001896146 -0.000333191 -0.000115417 0.000232733 -0.000912005 -0.001123856 -0.000462022 0.001342138 0.000761032 -0.000183727 0.001077769 -0.000315023 -0.000095522 0.000607477 0.000650023 0.000975746 -0.000060151 -0.000661272 0.000859762 0.000729384 0.000463919 0.000281443 -0.000446476 0.000030475 -0.000940175 -0.000817029 -0.000317214 -0.001120397 -0.000147380 0.000738533 0.020136508 0.004293218 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77211524198 -1513.77211654526 -0.000001303272 -1513.77211655466 -0.000000009400 -1513.77211655891 -0.000000004256 -1513.77211655926 -0.000000000352 -1513.77211655923 0.000000000038 -1513.77211655918 0.000000000045 -1513.77211656 7 1.508081605877e+03 -8.321090512072e+03 2.910970786835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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) PT274201.800S Thu Dec 2 15:59:29 2021 -1.73110781e+00 -3.47355150e+00 -7.32343580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7721166 5.805E-9 3.283E-6 2.4307981,-9.1265727,6.6957746,-5.1290871,-0.828045,-8.2216231 C01 [X(C19H24Cl1N3O2)] 3.1568947 2.3733174 -0.0012675 0.000002401 0.000005487 -0.000007692 0.000004301 0.000001042 0.000005458 -0.000001534 -0.000002615 -0.000003153 0.000002027 -0.000003071 -0.000001560 -0.000003486 -0.000003434 0.000000332 0.000001380 0.000002720 -0.000006866 -0.000006846 -0.000006342 0.000002743 -0.000003668 -0.000002622 0.000003698 0.000001461 0.000001374 0.000003628 -0.000000103 0.000001163 -0.000000188 -0.000003052 -0.000003275 0.000003059 0.000000735 -0.000003279 0.000003538 0.000001321 0.000001137 -0.000000741 0.000001350 -0.000000902 0.000004231 -0.000001476 0.000002993 -0.000005006 0.000001979 0.000002334 0.000003436 0.000001868 0.000001992 -0.000000080 0.000000577 0.000000711 -0.000008929 -0.000000246 0.000002240 -0.000005725 0.000002741 0.000003472 -0.000000211 -0.000001005 0.000000530 0.000000615 -0.000004783 -0.000001100 -0.000005410 0.000002862 0.000005431 -0.000003498 0.000001936 0.000002983 -0.000001920 -0.000002490 0.000000531 -0.000004972 0.000001441 -0.000002061 0.000007105 0.000001815 0.000000451 0.000005598 0.000001104 -0.000000149 0.000000587 0.000001917 0.000001593 0.000003243 -0.000001641 -0.000005638 0.000003218 -0.000003369 -0.000005788 0.000001404 -0.000002534 -0.000004063 -0.000000478 -0.000000996 -0.000003032 0.000003555 -0.000002273 -0.000002619 -0.000000182 -0.000002788 -0.000004588 0.000002395 0.000000781 0.000001944 -0.000000622 0.000002138 0.000002935 0.000000874 0.000002033 0.000001866 0.000003000 -0.000000821 -0.000002318 0.000002891 0.000001351 -0.000001647 0.000005733 0.000003152 0.000003055 0.000004379 0.000002479 0.000000187 0.000005998 -0.000004613 -0.000003452 -0.000003808 0.000000690 0.000004035 -0.000004760 0.000003536 0.000005314 -0.000000040 0.000000030 -0.000000966 0.000001335 -0.000002745 -0.000000236 -0.000008106 0.000002426 0.000006106 -0.000004630 -0.000001364 -0.000000432 -0.000003477 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization oxpoconazole CONF307 water EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF307 water 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 45 46 47 48 49 35 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 14.2400000 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 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/oxpoconazole/water/CONF307/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 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4303 1.4281 1.2295 1.5129 1.5078 1.3359 1.4485 1.3841 1.366 1.3166 1.3848 1.5365 1.5218 1.5344 1.5329 1.528 1.0887 1.0952 1.5305 1.0901 1.0943 1.0909 1.0911 1.0884 1.093 1.0892 1.0917 1.0894 1.0912 1.0937 1.5423 1.0941 1.0939 1.511 1.0942 1.0942 1.3986 1.4004 1.3671 1.0765 1.0785 1.395 1.0846 1.3932 1.085 1.0785 1.3896 1.0828 1.3914 1.0828 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 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.8006 110.2215 119.8933 129.8806 127.7664 124.6016 107.2581 105.4438 102.406 110.5283 106.897 109.4735 112.2947 114.5283 98.5072 110.3388 115.3614 110.073 109.9713 111.7945 104.5469 108.3521 110.9522 112.2693 111.0508 109.558 113.9949 108.3071 107.9768 109.9608 109.4271 106.918 108.8024 109.7641 111.2559 108.7038 108.7638 109.5024 109.0533 111.2649 110.7865 108.1767 108.6899 108.7973 112.3734 111.3436 107.708 109.4054 107.5262 108.3172 112.1753 110.176 109.8125 108.7339 108.6845 107.1131 125.7323 117.7862 116.4653 112.7152 109.2651 108.5523 109.5474 109.3512 107.2566 121.3712 120.3773 118.1994 105.2815 121.9744 132.7266 111.495 121.814 126.6863 121.4027 119.5967 119.0 121.4184 119.5663 119.0152 110.5136 121.8462 127.6389 118.743 120.6768 120.58 118.729 120.7031 120.5679 119.2523 119.2405 121.5072 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 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 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54.1842 175.4675 -66.7834 62.485 -59.5576 -176.2227 -59.6232 178.3342 61.6691 -175.8994 62.058 -54.6071 -102.0167 75.3117 19.8665 -162.805 137.1463 -45.5252 177.325 -2.4006 -0.0599 -179.7855 -177.3692 2.5322 0.0426 179.944 -0.3923 -179.9813 178.059 -1.53 -0.0499 -179.9236 179.6774 -0.1964 0.0837 -179.8265 -179.8183 0.2715 -179.9062 0.1822 -0.0323 -179.9439 179.8896 -0.1988 -0.2001 179.7115 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|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. 0.00161 0.00173 0.00214 0.00278 0.00302 0.00336 0.00394 0.00470 0.00636 0.00747 0.01148 0.01160 0.01424 0.01571 0.01725 0.01740 0.02024 0.02029 0.02242 0.02565 0.02627 0.02631 0.02701 0.02860 0.02903 0.03438 0.03738 0.03856 0.03914 0.03973 0.04275 0.04327 0.04370 0.04439 0.04485 0.04522 0.04642 0.04674 0.04693 0.04765 0.04918 0.05337 0.05474 0.06151 0.06672 0.06720 0.06939 0.07531 0.07756 0.07894 0.08704 0.09388 0.09929 0.10121 0.10357 0.10680 0.11158 0.11431 0.11774 0.11814 0.11884 0.11913 0.12132 0.12389 0.12437 0.12527 0.13215 0.13714 0.14367 0.14499 0.14616 0.14959 0.15249 0.15325 0.15563 0.16888 0.17873 0.17939 0.18695 0.19186 0.19370 0.19747 0.20185 0.20289 0.21349 0.22326 0.22510 0.23230 0.23691 0.23943 0.24769 0.24821 0.26073 0.26838 0.27488 0.28085 0.28396 0.29293 0.29469 0.30384 0.31277 0.32206 0.32635 0.32786 0.32880 0.33097 0.33192 0.33345 0.33478 0.33583 0.33914 0.33957 0.33985 0.34043 0.34290 0.34453 0.34504 0.34644 0.34854 0.34955 0.35023 0.35427 0.35707 0.35747 0.36003 0.36151 0.37154 0.37390 0.37722 0.40346 0.40843 0.41599 0.43077 0.45993 0.46056 0.46176 0.50099 0.51767 0.56810 0.75069 0.79683 Angle between quadratic step and forces= 73.93 degrees. 1 2 0.00013463 0.00000001 0.00000001 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 R48 R49 R50 R51 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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34728 2.70284 2.69868 2.32340 2.85896 2.84927 2.52448 2.73725 2.61566 2.58145 2.48799 2.61681 2.90362 2.87580 2.89963 2.89683 2.88746 2.05744 2.06971 2.89215 2.05996 2.06784 2.06149 2.06196 2.05681 2.06545 2.05837 2.06299 2.05876 2.06214 2.06672 2.91457 2.06756 2.06713 2.85537 2.06768 2.06780 2.64293 2.64636 2.58350 2.03435 2.03811 2.63623 2.04965 2.63270 2.05034 2.03799 2.62595 2.04614 2.62943 2.04628 1.88148 1.92373 2.09253 2.26684 2.22994 2.17471 1.87201 1.84034 1.78732 1.92908 1.86570 1.91067 1.95991 1.99890 1.71928 1.92578 2.01344 1.92114 1.91936 1.95118 1.82469 1.89110 1.93648 1.95947 1.93820 1.91215 1.98959 1.89032 1.88455 1.91918 1.90986 1.86607 1.89896 1.91575 1.94178 1.89724 1.89829 1.91118 1.90334 1.94194 1.93359 1.88804 1.89700 1.89887 1.96129 1.94331 1.87986 1.90948 1.87669 1.89049 1.95783 1.92293 1.91659 1.89776 1.89690 1.86948 2.19444 2.05576 2.03270 1.96725 1.90704 1.89460 1.91196 1.90854 1.87198 2.11833 2.10098 2.06297 1.83751 2.12885 2.31652 1.94596 2.12606 2.21109 2.11888 2.08736 2.07694 2.11915 2.08683 2.07721 1.92883 2.12662 2.22772 2.07246 2.10621 2.10452 2.07221 2.10667 2.10431 2.08134 2.08114 2.12070 0.50113 -1.53292 2.56438 -0.74007 -2.83281 1.35055 -0.07938 1.96786 -2.07465 3.05001 -1.18594 1.05474 -0.32619 1.68418 -2.36721 2.82919 -1.44362 0.78817 0.01969 3.13509 -3.13683 -0.02144 -1.68152 1.48410 1.32163 -1.79593 3.03601 -0.08218 0.01364 -3.10455 -3.04357 0.11086 -0.01645 3.13797 0.01188 3.13988 -0.00285 3.13205 -1.14000 3.00093 0.98608 -3.09598 1.04495 -0.96990 0.96833 -1.17393 3.09441 0.91913 -1.15494 3.01012 2.86595 0.79188 -1.32625 -1.22384 2.98527 0.86715 0.62294 2.66921 -1.46653 -1.39105 0.65522 2.80267 2.73493 -1.50198 0.64546 -3.03981 1.16215 -0.95265 -1.16073 3.04123 0.92643 0.97783 -1.10340 3.06499 -1.41779 0.73130 2.80158 2.94082 -1.19327 0.87701 0.80125 2.95035 -1.26256 3.05774 -1.10865 0.94646 -1.09903 1.01776 3.07287 0.94569 3.06249 -1.16559 1.09057 -1.03948 -3.07567 -1.04062 3.11252 1.07633 -3.07002 1.08312 -0.95307 -1.78053 1.31444 0.34674 -2.84148 2.39366 -0.79456 3.09491 -0.04190 -0.00104 -3.13785 -3.09568 0.04419 0.00074 3.14062 -0.00685 -3.14127 3.10772 -0.02670 -0.00087 -3.14026 3.13596 -0.00343 0.00146 -3.13856 -3.13842 0.00474 -3.13995 0.00318 -0.00056 -3.14061 3.13967 -0.00347 -0.00349 3.13656 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -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 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00004 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00010 -0.00011 -0.00002 -0.00003 0.00004 0.00010 -0.00003 0.00003 -0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00023 0.00022 0.00023 0.00022 0.00024 0.00023 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00004 -0.00006 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 3.34727 2.70287 2.69868 2.32340 2.85896 2.84925 2.52448 2.73725 2.61566 2.58145 2.48799 2.61681 2.90363 2.87580 2.89964 2.89684 2.88747 2.05744 2.06971 2.89214 2.05995 2.06783 2.06149 2.06196 2.05681 2.06545 2.05837 2.06299 2.05876 2.06214 2.06672 2.91457 2.06756 2.06713 2.85537 2.06768 2.06780 2.64293 2.64636 2.58350 2.03435 2.03811 2.63622 2.04965 2.63270 2.05034 2.03799 2.62596 2.04614 2.62944 2.04628 1.88146 1.92373 2.09252 2.26685 2.22997 2.17469 1.87201 1.84034 1.78732 1.92908 1.86569 1.91068 1.95992 1.99890 1.71928 1.92579 2.01343 1.92112 1.91936 1.95119 1.82468 1.89110 1.93648 1.95946 1.93820 1.91216 1.98957 1.89030 1.88455 1.91919 1.90987 1.86608 1.89895 1.91574 1.94178 1.89724 1.89829 1.91118 1.90334 1.94194 1.93358 1.88804 1.89700 1.89888 1.96128 1.94331 1.87986 1.90948 1.87669 1.89050 1.95784 1.92293 1.91658 1.89776 1.89690 1.86948 2.19444 2.05575 2.03271 1.96725 1.90704 1.89459 1.91197 1.90854 1.87199 2.11833 2.10098 2.06297 1.83751 2.12885 2.31651 1.94596 2.12605 2.21110 2.11888 2.08735 2.07694 2.11915 2.08682 2.07721 1.92883 2.12662 2.22772 2.07246 2.10621 2.10451 2.07221 2.10667 2.10430 2.08135 2.08114 2.12070 0.50116 -1.53288 2.56442 -0.74009 -2.83282 1.35053 -0.07942 1.96782 -2.07468 3.04999 -1.18596 1.05473 -0.32616 1.68420 -2.36718 2.82919 -1.44363 0.78817 0.01969 3.13510 -3.13680 -0.02139 -1.68162 1.48399 1.32162 -1.79596 3.03605 -0.08208 0.01361 -3.10451 -3.04362 0.11081 -0.01644 3.13799 0.01189 3.13988 -0.00288 3.13205 -1.13999 3.00094 0.98609 -3.09597 1.04496 -0.96989 0.96832 -1.17394 3.09440 0.91904 -1.15502 3.01003 2.86585 0.79179 -1.32634 -1.22392 2.98521 0.86708 0.62293 2.66920 -1.46653 -1.39106 0.65521 2.80266 2.73492 -1.50200 0.64546 -3.03980 1.16216 -0.95264 -1.16072 3.04124 0.92644 0.97783 -1.10339 3.06499 -1.41780 0.73129 2.80157 2.94081 -1.19329 0.87699 0.80125 2.95035 -1.26256 3.05771 -1.10868 0.94643 -1.09908 1.01771 3.07282 0.94566 3.06245 -1.16562 1.09057 -1.03948 -3.07568 -1.04063 3.11251 1.07631 -3.07003 1.08311 -0.95309 -1.78030 1.31466 0.34697 -2.84126 2.39390 -0.79433 3.09490 -0.04191 -0.00104 -3.13785 -3.09567 0.04420 0.00074 3.14061 -0.00681 -3.14125 3.10768 -0.02676 -0.00087 -3.14026 3.13597 -0.00342 0.00146 -3.13857 -3.13842 0.00474 -3.13996 0.00318 -0.00057 -3.14062 3.13967 -0.00347 -0.00349 3.13656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000721 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.535391e-10 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 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4303 1.4281 1.2295 1.5129 1.5078 1.3359 1.4485 1.3841 1.366 1.3166 1.3848 1.5365 1.5218 1.5344 1.5329 1.528 1.0887 1.0952 1.5305 1.0901 1.0943 1.0909 1.0911 1.0884 1.093 1.0892 1.0917 1.0894 1.0912 1.0937 1.5423 1.0941 1.0939 1.511 1.0942 1.0942 1.3986 1.4004 1.3671 1.0765 1.0785 1.395 1.0846 1.3932 1.085 1.0785 1.3896 1.0828 1.3914 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.8006 110.2215 119.8933 129.8806 127.7664 124.6016 107.2581 105.4438 102.406 110.5283 106.897 109.4735 112.2947 114.5283 98.5072 110.3388 115.3614 110.073 109.9713 111.7945 104.5469 108.3521 110.9522 112.2693 111.0508 109.558 113.9949 108.3071 107.9768 109.9608 109.4271 106.918 108.8024 109.7641 111.2559 108.7038 108.7638 109.5024 109.0533 111.2649 110.7865 108.1767 108.6899 108.7973 112.3734 111.3436 107.708 109.4054 107.5262 108.3172 112.1753 110.176 109.8125 108.7339 108.6845 107.1131 125.7323 117.7862 116.4653 112.7152 109.2651 108.5523 109.5474 109.3512 107.2566 121.3712 120.3773 118.1994 105.2815 121.9744 132.7266 111.495 121.814 126.6863 121.4027 119.5967 119.0 121.4184 119.5663 119.0152 110.5136 121.8462 127.6389 118.743 120.6768 120.58 118.729 120.7031 120.5679 119.2523 119.2405 121.5072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 28.7125 -87.8296 146.9279 -42.4028 -162.3083 77.3808 -4.548 112.7502 -118.8685 174.7525 -67.9492 60.4321 -18.6896 96.4963 -135.6314 162.1007 -82.7134 45.1589 1.128 179.6272 -179.7274 -1.2281 -96.3443 85.0328 75.7239 -102.8991 173.9505 -4.7085 0.7815 -177.8774 -174.3835 6.3517 -0.9427 179.7925 0.6808 179.9017 -0.1634 179.4535 -65.3171 171.9406 56.4983 -177.3864 59.8712 -55.5711 55.4811 -67.2612 177.2965 52.6621 -66.1732 172.467 164.2066 45.3712 -75.9885 -70.1211 171.0436 49.6838 35.6916 152.9345 -84.0258 -79.7013 37.5415 160.5812 156.6998 -86.0574 36.9823 -174.1685 66.5862 -54.5829 -66.505 174.2496 53.0806 56.0254 -63.22 175.6109 -81.2335 41.9006 160.5188 168.4965 -68.3693 50.2489 45.9082 169.0423 -72.3395 175.1956 -63.5211 54.2281 -62.97 58.3132 176.0624 54.1842 175.4675 -66.7834 62.485 -59.5576 -176.2227 -59.6232 178.3342 61.6691 -175.8994 62.058 -54.6071 -102.0167 75.3117 19.8665 -162.805 137.1463 -45.5252 177.325 -2.4006 -0.0599 -179.7855 -177.3692 2.5322 0.0426 179.944 -0.3923 -179.9813 178.059 -1.53 -0.0499 -179.9236 179.6774 -0.1964 0.0837 -179.8265 -179.8183 0.2715 -179.9062 0.1822 -0.0323 -179.9439 179.8896 -0.1988 -0.2001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 727 A 702 A 702 1109 727 96 96 2388.3157079522 49 49 49 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 -0.0614415162 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.105369 0.000000 6.463642 4.171169 0.000000 8.155346 2.294411 2.283564 0.000000 8.221295 4.641367 2.295688 2.368007 0.000000 9.083349 6.617549 4.218021 4.431700 2.217545 0.000000 7.855188 1.430283 2.825468 1.512895 3.779651 5.878848 0.000000 9.504058 2.344059 3.710640 1.507767 2.951613 4.597197 2.477728 0.000000 9.652407 1.428079 4.522484 2.304843 4.317684 5.984075 2.309537 1.534416 0.000000 6.719213 2.438843 3.086423 2.489919 4.378555 6.263782 1.536532 3.488423 3.091679 0.000000 7.973433 2.372104 3.018566 2.520241 4.395269 6.607962 1.521806 3.567532 3.552403 2.572603 0.000000 10.633935 3.020748 4.429120 2.495987 3.490575 5.063941 3.333871 1.532937 2.513749 4.669329 3.895259 0.000000 9.804819 3.667658 4.355590 2.565477 2.957594 3.872028 3.732875 1.527980 2.508131 4.344086 4.960374 2.534544 0.000000 6.779101 3.043513 4.351233 3.881605 5.873969 7.787521 2.572121 4.753027 3.994735 1.530457 3.076628 5.799169 5.704092 0.000000 7.476206 3.562967 1.229489 1.335896 1.448489 3.600506 2.467391 2.577009 3.609649 3.069397 3.051254 3.337147 3.174006 4.511061 0.000000 6.073420 4.410198 5.224654 5.035047 6.765605 8.452303 3.936954 5.887040 5.112675 2.550083 4.542906 7.099851 6.574287 1.542322 5.497977 0.000000 4.563404 5.355000 4.942803 5.394847 6.693958 8.235545 4.521472 6.483483 6.020442 3.071607 4.985186 7.724044 7.062569 2.541982 5.491917 1.510997 0.000000 9.349604 5.393307 3.297974 3.280533 1.384148 2.261285 4.690633 3.539139 5.042853 5.552514 5.055873 3.491470 3.551362 7.002488 2.543578 8.016541 7.984908 0.000000 8.080146 5.557841 3.109593 3.353333 1.366045 1.316587 4.721527 3.762828 5.032501 4.980140 5.534878 4.520359 3.223546 6.498245 2.492283 7.138075 6.933161 2.214467 0.000000 4.028203 5.865179 4.850267 5.464959 6.352335 7.579927 4.949650 6.518587 6.251367 3.473550 5.639747 7.874529 6.810963 3.491783 5.368169 2.537589 1.398577 7.703637 6.321463 0.000000 4.027551 6.116538 5.309008 6.124597 7.337352 8.956665 5.173262 7.360713 6.980325 3.927452 5.241332 8.457838 8.082947 3.245727 6.082611 2.526717 1.400394 8.545461 7.680965 2.401691 0.000000 9.808887 6.524297 4.289761 4.382552 2.186867 1.384755 5.853991 4.470020 5.980319 6.549813 6.355115 4.511525 4.029272 8.051050 3.602632 8.926817 8.805965 1.367128 2.149868 8.334882 9.429080 0.000000 2.733871 6.970286 5.140837 6.235785 6.698772 7.710707 5.892564 7.403990 7.352094 4.537001 6.425716 8.713038 7.619463 4.678764 5.853742 3.825060 2.436252 8.008568 6.538581 1.395030 2.787541 8.526904 0.000000 2.735229 7.184171 5.580082 6.826504 7.648309 9.080740 6.082702 8.161864 7.986362 4.895884 6.074639 9.248199 8.785539 4.494978 6.521431 3.816466 2.436399 8.829337 7.873201 2.787857 1.393165 9.609807 2.426523 0.000000 1.771306 7.544572 5.487303 6.859725 7.335885 8.478034 6.383717 8.163853 8.132488 5.132800 6.603761 9.349576 8.558400 5.067936 6.400898 4.302264 2.792099 8.561767 7.326089 2.396140 2.395944 9.167304 1.389595 1.391436 0.000000 10.717278 2.050334 5.520194 3.259399 5.137234 6.687633 3.237221 2.192255 1.088748 4.089932 4.272015 2.627568 2.995654 4.798928 4.559789 5.922328 6.955271 5.673480 5.863098 7.246119 7.910224 6.576623 8.390536 8.974991 9.171584 0.000000 9.283719 2.087481 4.758989 2.752704 4.600343 6.073222 2.717722 2.182038 1.095244 2.931168 4.153580 3.451919 2.600580 3.805141 3.919605 4.638806 5.562606 5.517688 5.054560 5.666292 6.675329 6.311651 6.822833 7.688733 7.733380 1.784180 0.000000 5.779755 3.358124 2.424462 2.702539 4.063290 5.870222 2.145097 3.969903 3.929368 1.090081 2.860734 5.134326 4.683689 2.160933 2.769853 2.816637 2.756717 5.301281 4.567055 2.937988 3.473915 6.235016 3.757922 4.193949 4.295235 4.982410 3.772765 0.000000 7.055489 2.642520 3.605077 2.663992 4.413507 6.055493 2.143864 3.305771 2.795569 1.094252 3.486980 4.694834 3.837949 2.157249 3.335437 2.741008 3.360651 5.651877 4.786307 3.460420 4.484301 6.496996 4.616889 5.433606 5.468137 3.790635 2.275249 1.754963 0.000000 8.273756 2.542651 4.015581 3.434726 5.458072 7.663412 2.139177 4.301546 3.927294 2.888826 1.090893 4.599913 5.730138 2.828649 4.096714 4.324385 4.957029 6.126418 6.563113 5.841891 5.119667 7.427884 6.723473 6.098805 6.818009 4.507479 4.485405 3.357579 3.826456 0.000000 8.854691 2.666801 3.348180 2.658788 4.305239 6.499642 2.151622 3.453167 3.679252 3.498346 1.091141 3.341286 4.911291 4.114463 3.177200 5.603264 6.059648 4.673694 5.579720 6.648480 6.304658 6.026992 7.388770 7.077093 7.569147 4.230965 4.495399 3.782057 4.282989 1.773146 0.000000 7.133541 3.330619 2.510878 2.915925 4.338346 6.505216 2.168298 4.226390 4.406545 2.769920 1.088416 4.629055 5.478175 3.280542 2.975111 4.561314 4.671570 5.044239 5.419885 5.277498 4.725005 6.304611 5.864144 5.366572 5.888191 5.228850 4.883386 2.638110 3.782787 1.771597 1.779944 0.000000 11.581697 3.571282 5.469631 3.434892 4.342236 5.618162 4.185381 2.153702 2.792150 5.444658 4.833037 1.092988 2.734794 6.502640 4.334492 7.762606 8.503198 4.251443 5.207411 8.640259 9.318170 5.076970 9.545736 10.168809 10.256954 2.497686 3.668733 6.012088 5.326202 5.417881 4.283918 5.644471 0.000000 10.686805 3.916489 4.293842 2.810890 3.015548 4.416851 3.914809 2.178879 3.470420 5.226230 4.311915 1.089244 2.823470 6.467104 3.219907 7.744842 8.197930 2.644085 4.081665 8.249803 8.863257 3.648664 8.944438 9.518384 9.541216 3.689111 4.313917 5.493598 5.303693 5.155611 3.656479 4.852931 1.767439 0.000000 10.657342 2.706351 4.516314 2.709829 4.079747 5.886048 3.102415 2.174737 2.709136 4.587680 3.299465 1.091689 3.482908 5.516780 3.615801 6.938224 7.622345 4.089208 5.256450 7.958339 8.229952 5.263124 8.826085 9.073487 9.333479 2.764675 3.774870 5.112005 4.823368 3.874640 2.588301 4.133925 1.775140 1.773289 0.000000 10.107742 4.506478 4.450251 3.025407 2.565209 3.061655 4.406510 2.188355 3.467987 5.105671 5.456931 2.711938 1.089450 6.540993 3.260063 7.429783 7.775389 2.835962 2.732126 7.440141 8.723245 3.094129 8.100997 9.304364 9.002460 3.896343 3.674497 5.278626 4.700842 6.334827 5.270043 5.866474 2.924022 2.570678 3.755359 0.000000 9.059869 3.908471 4.204602 2.727230 3.043961 3.805701 3.780457 2.176983 2.833885 3.992773 5.146400 3.481551 1.091240 5.371637 3.170213 6.020668 6.407792 3.956323 2.973178 6.004079 7.508815 4.312482 6.790225 8.163396 7.824461 3.516451 2.520394 4.234127 3.312162 5.899625 5.312727 5.542559 3.778335 3.764204 4.322826 1.779802 0.000000 10.722223 3.996423 5.403610 3.449699 4.022709 4.731181 4.404174 2.132463 2.632591 5.015292 5.656551 2.848768 1.093663 6.236410 4.223315 7.081890 7.730153 4.469076 4.227143 7.518151 8.818933 4.853652 8.421130 9.610994 9.412822 2.739657 2.665046 5.508580 4.407295 6.306331 5.569019 6.301588 2.618431 3.307361 3.795118 1.760856 1.771172 0.000000 6.619981 3.489849 4.357445 4.239166 6.156633 8.176007 2.855520 5.274123 4.657945 2.166665 2.781879 6.131240 6.372684 1.094105 4.724179 2.158647 2.773473 7.196032 6.906192 3.907259 2.976742 8.326038 4.895112 4.180998 4.985769 5.435719 4.665393 2.489419 3.064878 2.354328 3.845279 2.792694 6.920591 6.722935 5.697163 7.121151 6.131206 6.976429 0.000000 7.840999 2.698821 5.089902 4.162234 6.366293 8.301444 2.778783 4.731708 3.678590 2.161885 3.325229 5.680723 5.745495 1.093880 5.044453 2.157843 3.468333 7.415224 7.049388 4.413719 4.185415 8.494122 5.676665 5.497801 6.110967 4.284344 3.527716 3.062830 2.533327 2.865554 4.231543 3.824379 6.245259 6.488396 5.333383 6.669070 5.525801 6.105895 1.760110 0.000000 6.536661 4.484133 5.569797 5.114697 6.799481 8.319501 4.193710 5.756530 4.900047 2.783412 5.097875 7.083417 6.237041 2.165536 5.660348 1.094168 2.141646 8.089056 7.027272 2.638180 3.403884 8.897756 4.025976 4.568481 4.793420 5.669243 4.222104 3.169988 2.524144 4.971539 6.098657 5.236736 7.639694 7.771972 7.057349 7.148191 5.590872 6.640969 3.060034 2.493400 0.000000 6.534043 5.028917 6.175280 5.950495 7.786708 9.525904 4.718277 6.751222 5.840062 3.480012 5.138890 7.882566 7.516275 2.156395 6.477380 1.094235 2.139202 9.003093 8.212105 3.326855 2.728223 9.959697 4.511180 4.083687 4.790740 6.539342 5.405270 3.813208 3.725880 4.704932 6.192544 5.190664 8.507793 8.584242 7.621679 8.406779 7.010705 7.956490 2.481036 2.434418 1.762073 0.000000 9.820027 5.283047 3.538461 3.405547 2.157060 3.320924 4.659086 3.648618 5.100778 5.743841 4.752453 3.200311 4.012759 7.094023 2.852014 8.254713 8.305479 1.076533 3.237896 8.192929 8.768536 2.241683 8.549672 9.108213 8.991652 5.632503 5.759126 5.575203 5.988414 5.788397 4.168532 4.796800 4.003240 2.245805 3.585426 3.397562 4.592510 4.846795 7.172045 7.437523 8.421910 9.175897 0.000000 7.395165 5.592178 3.216418 3.536396 2.140711 2.143196 4.719097 4.039758 5.068174 4.642120 5.684605 5.081123 3.424822 6.117012 2.773331 6.547266 6.265622 3.241952 1.078523 5.510014 7.099882 3.204036 5.709451 7.270095 6.615400 5.974934 4.868616 4.168685 4.317996 6.642682 5.925863 5.534110 5.749453 4.833243 5.790678 3.210644 2.827927 4.390282 6.615359 6.726251 6.355289 7.638894 4.216047 0.000000 4.876154 5.652587 4.973341 5.249361 6.119358 7.200220 4.884807 6.108699 5.805781 3.414437 5.835582 7.554474 6.212892 3.650228 5.259147 2.743287 2.151937 7.499957 5.960469 1.084627 3.388190 8.043039 2.142346 3.872449 3.376291 6.771100 5.082832 3.058146 3.060927 6.097877 6.792668 5.630078 8.227377 7.967617 7.757091 6.883668 5.322966 6.839584 4.319151 4.423607 2.407331 3.626627 8.069538 5.074194 0.000000 4.876305 6.110526 5.751725 6.420923 7.846042 9.619847 5.283577 7.629474 7.137405 4.202950 5.130944 8.608592 8.512012 3.219132 6.503387 2.724178 2.153546 8.984274 8.340068 3.388038 1.084992 9.972307 3.872506 2.141137 3.376899 7.989496 6.934080 3.936975 4.888959 4.801577 6.181095 4.673925 9.458040 9.069823 8.249063 9.189693 8.041479 9.205990 2.686271 4.007255 3.748292 2.582110 9.088073 7.847242 4.289688 0.000000 10.734838 7.429292 5.285449 5.360861 3.241494 2.157909 6.828527 5.324333 6.850539 7.597339 7.252613 5.148447 4.841833 9.090206 4.626836 9.996044 9.877296 2.198379 3.175695 9.400813 10.475090 1.078456 9.555197 10.624403 10.171028 7.349250 7.232202 7.297182 7.548890 8.319906 6.822990 7.213940 5.593023 4.188490 5.896963 3.820267 5.216114 5.541444 9.341497 9.504950 9.966544 11.023104 2.756963 4.193920 9.107703 11.006019 0.000000 2.872234 7.559072 5.471549 6.604934 6.752147 7.455762 6.482325 7.699497 7.768107 5.176328 7.131404 9.046202 7.710248 5.523429 6.115901 4.694780 3.417226 8.055000 6.375244 2.158656 3.870307 8.403222 1.082770 3.406484 2.152737 8.812968 7.179632 4.372595 5.098589 7.535530 8.034930 6.577749 9.849349 9.207319 9.276945 8.110209 6.806883 8.513350 5.833407 6.492253 4.713395 5.437995 8.707560 5.466375 2.473356 4.955263 9.399057 0.000000 2.873568 7.908324 6.190221 7.572128 8.353089 9.818037 6.789018 8.957033 8.810162 5.728559 6.566819 9.945896 9.663483 5.247796 7.216992 4.683039 3.417848 9.456486 8.646525 3.870692 2.157309 10.269790 3.406178 1.082843 2.154330 9.782290 8.593073 5.028467 6.368652 6.529355 7.524760 5.779763 10.901032 10.178933 9.693612 10.145569 9.096638 10.513542 4.750396 6.215156 5.520903 4.802551 9.662207 8.111875 4.955277 2.472387 11.253151 4.298590 0.000000 C19H24ClN3O2 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970147 0.1152336 0.0922004 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= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.30D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77211655901 -1513.77211656 1 1.508081604463e+03 -8.321090507767e+03 2.910970783944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 15184 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.52D+02 5.15D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.01D+01 9.14D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.85D-01 4.84D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.51D-03 3.85D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 4.08D-06 1.41D-04. 130 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 8.00D-09 6.16D-06. 45 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.11D-11 3.11D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.38D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 913 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.283 23.627 401.642 29.584 -12.056 340.994 360.876 27.132 411.433 33.421 -15.575 357.731 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT179354.300S Thu Dec 2 18:14:08 2021 -1.73110730e+00 -3.47355032e+00 -7.32343861e-01 3.58282625e+02 2.36266437e+01 4.01641867e+02 2.95841107e+01 -1.20561704e+01 3.40993622e+02 -8.0944 -0.0018 -0.0017 0.0005 1.9564 4.5471 13.8673 18.6523 30.2097 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF307/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF307 water 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 45 46 47 48 49 35 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 14.2400000 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 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3157079522 49 49 49 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 -0.0614415162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.105369 0.000000 6.463642 4.171169 0.000000 8.155346 2.294411 2.283564 0.000000 8.221295 4.641367 2.295688 2.368007 0.000000 9.083349 6.617549 4.218021 4.431700 2.217545 0.000000 7.855188 1.430283 2.825468 1.512895 3.779651 5.878848 0.000000 9.504058 2.344059 3.710640 1.507767 2.951613 4.597197 2.477728 0.000000 9.652407 1.428079 4.522484 2.304843 4.317684 5.984075 2.309537 1.534416 0.000000 6.719213 2.438843 3.086423 2.489919 4.378555 6.263782 1.536532 3.488423 3.091679 0.000000 7.973433 2.372104 3.018566 2.520241 4.395269 6.607962 1.521806 3.567532 3.552403 2.572603 0.000000 10.633935 3.020748 4.429120 2.495987 3.490575 5.063941 3.333871 1.532937 2.513749 4.669329 3.895259 0.000000 9.804819 3.667658 4.355590 2.565477 2.957594 3.872028 3.732875 1.527980 2.508131 4.344086 4.960374 2.534544 0.000000 6.779101 3.043513 4.351233 3.881605 5.873969 7.787521 2.572121 4.753027 3.994735 1.530457 3.076628 5.799169 5.704092 0.000000 7.476206 3.562967 1.229489 1.335896 1.448489 3.600506 2.467391 2.577009 3.609649 3.069397 3.051254 3.337147 3.174006 4.511061 0.000000 6.073420 4.410198 5.224654 5.035047 6.765605 8.452303 3.936954 5.887040 5.112675 2.550083 4.542906 7.099851 6.574287 1.542322 5.497977 0.000000 4.563404 5.355000 4.942803 5.394847 6.693958 8.235545 4.521472 6.483483 6.020442 3.071607 4.985186 7.724044 7.062569 2.541982 5.491917 1.510997 0.000000 9.349604 5.393307 3.297974 3.280533 1.384148 2.261285 4.690633 3.539139 5.042853 5.552514 5.055873 3.491470 3.551362 7.002488 2.543578 8.016541 7.984908 0.000000 8.080146 5.557841 3.109593 3.353333 1.366045 1.316587 4.721527 3.762828 5.032501 4.980140 5.534878 4.520359 3.223546 6.498245 2.492283 7.138075 6.933161 2.214467 0.000000 4.028203 5.865179 4.850267 5.464959 6.352335 7.579927 4.949650 6.518587 6.251367 3.473550 5.639747 7.874529 6.810963 3.491783 5.368169 2.537589 1.398577 7.703637 6.321463 0.000000 4.027551 6.116538 5.309008 6.124597 7.337352 8.956665 5.173262 7.360713 6.980325 3.927452 5.241332 8.457838 8.082947 3.245727 6.082611 2.526717 1.400394 8.545461 7.680965 2.401691 0.000000 9.808887 6.524297 4.289761 4.382552 2.186867 1.384755 5.853991 4.470020 5.980319 6.549813 6.355115 4.511525 4.029272 8.051050 3.602632 8.926817 8.805965 1.367128 2.149868 8.334882 9.429080 0.000000 2.733871 6.970286 5.140837 6.235785 6.698772 7.710707 5.892564 7.403990 7.352094 4.537001 6.425716 8.713038 7.619463 4.678764 5.853742 3.825060 2.436252 8.008568 6.538581 1.395030 2.787541 8.526904 0.000000 2.735229 7.184171 5.580082 6.826504 7.648309 9.080740 6.082702 8.161864 7.986362 4.895884 6.074639 9.248199 8.785539 4.494978 6.521431 3.816466 2.436399 8.829337 7.873201 2.787857 1.393165 9.609807 2.426523 0.000000 1.771306 7.544572 5.487303 6.859725 7.335885 8.478034 6.383717 8.163853 8.132488 5.132800 6.603761 9.349576 8.558400 5.067936 6.400898 4.302264 2.792099 8.561767 7.326089 2.396140 2.395944 9.167304 1.389595 1.391436 0.000000 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2.542651 4.015581 3.434726 5.458072 7.663412 2.139177 4.301546 3.927294 2.888826 1.090893 4.599913 5.730138 2.828649 4.096714 4.324385 4.957029 6.126418 6.563113 5.841891 5.119667 7.427884 6.723473 6.098805 6.818009 4.507479 4.485405 3.357579 3.826456 0.000000 8.854691 2.666801 3.348180 2.658788 4.305239 6.499642 2.151622 3.453167 3.679252 3.498346 1.091141 3.341286 4.911291 4.114463 3.177200 5.603264 6.059648 4.673694 5.579720 6.648480 6.304658 6.026992 7.388770 7.077093 7.569147 4.230965 4.495399 3.782057 4.282989 1.773146 0.000000 7.133541 3.330619 2.510878 2.915925 4.338346 6.505216 2.168298 4.226390 4.406545 2.769920 1.088416 4.629055 5.478175 3.280542 2.975111 4.561314 4.671570 5.044239 5.419885 5.277498 4.725005 6.304611 5.864144 5.366572 5.888191 5.228850 4.883386 2.638110 3.782787 1.771597 1.779944 0.000000 11.581697 3.571282 5.469631 3.434892 4.342236 5.618162 4.185381 2.153702 2.792150 5.444658 4.833037 1.092988 2.734794 6.502640 4.334492 7.762606 8.503198 4.251443 5.207411 8.640259 9.318170 5.076970 9.545736 10.168809 10.256954 2.497686 3.668733 6.012088 5.326202 5.417881 4.283918 5.644471 0.000000 10.686805 3.916489 4.293842 2.810890 3.015548 4.416851 3.914809 2.178879 3.470420 5.226230 4.311915 1.089244 2.823470 6.467104 3.219907 7.744842 8.197930 2.644085 4.081665 8.249803 8.863257 3.648664 8.944438 9.518384 9.541216 3.689111 4.313917 5.493598 5.303693 5.155611 3.656479 4.852931 1.767439 0.000000 10.657342 2.706351 4.516314 2.709829 4.079747 5.886048 3.102415 2.174737 2.709136 4.587680 3.299465 1.091689 3.482908 5.516780 3.615801 6.938224 7.622345 4.089208 5.256450 7.958339 8.229952 5.263124 8.826085 9.073487 9.333479 2.764675 3.774870 5.112005 4.823368 3.874640 2.588301 4.133925 1.775140 1.773289 0.000000 10.107742 4.506478 4.450251 3.025407 2.565209 3.061655 4.406510 2.188355 3.467987 5.105671 5.456931 2.711938 1.089450 6.540993 3.260063 7.429783 7.775389 2.835962 2.732126 7.440141 8.723245 3.094129 8.100997 9.304364 9.002460 3.896343 3.674497 5.278626 4.700842 6.334827 5.270043 5.866474 2.924022 2.570678 3.755359 0.000000 9.059869 3.908471 4.204602 2.727230 3.043961 3.805701 3.780457 2.176983 2.833885 3.992773 5.146400 3.481551 1.091240 5.371637 3.170213 6.020668 6.407792 3.956323 2.973178 6.004079 7.508815 4.312482 6.790225 8.163396 7.824461 3.516451 2.520394 4.234127 3.312162 5.899625 5.312727 5.542559 3.778335 3.764204 4.322826 1.779802 0.000000 10.722223 3.996423 5.403610 3.449699 4.022709 4.731181 4.404174 2.132463 2.632591 5.015292 5.656551 2.848768 1.093663 6.236410 4.223315 7.081890 7.730153 4.469076 4.227143 7.518151 8.818933 4.853652 8.421130 9.610994 9.412822 2.739657 2.665046 5.508580 4.407295 6.306331 5.569019 6.301588 2.618431 3.307361 3.795118 1.760856 1.771172 0.000000 6.619981 3.489849 4.357445 4.239166 6.156633 8.176007 2.855520 5.274123 4.657945 2.166665 2.781879 6.131240 6.372684 1.094105 4.724179 2.158647 2.773473 7.196032 6.906192 3.907259 2.976742 8.326038 4.895112 4.180998 4.985769 5.435719 4.665393 2.489419 3.064878 2.354328 3.845279 2.792694 6.920591 6.722935 5.697163 7.121151 6.131206 6.976429 0.000000 7.840999 2.698821 5.089902 4.162234 6.366293 8.301444 2.778783 4.731708 3.678590 2.161885 3.325229 5.680723 5.745495 1.093880 5.044453 2.157843 3.468333 7.415224 7.049388 4.413719 4.185415 8.494122 5.676665 5.497801 6.110967 4.284344 3.527716 3.062830 2.533327 2.865554 4.231543 3.824379 6.245259 6.488396 5.333383 6.669070 5.525801 6.105895 1.760110 0.000000 6.536661 4.484133 5.569797 5.114697 6.799481 8.319501 4.193710 5.756530 4.900047 2.783412 5.097875 7.083417 6.237041 2.165536 5.660348 1.094168 2.141646 8.089056 7.027272 2.638180 3.403884 8.897756 4.025976 4.568481 4.793420 5.669243 4.222104 3.169988 2.524144 4.971539 6.098657 5.236736 7.639694 7.771972 7.057349 7.148191 5.590872 6.640969 3.060034 2.493400 0.000000 6.534043 5.028917 6.175280 5.950495 7.786708 9.525904 4.718277 6.751222 5.840062 3.480012 5.138890 7.882566 7.516275 2.156395 6.477380 1.094235 2.139202 9.003093 8.212105 3.326855 2.728223 9.959697 4.511180 4.083687 4.790740 6.539342 5.405270 3.813208 3.725880 4.704932 6.192544 5.190664 8.507793 8.584242 7.621679 8.406779 7.010705 7.956490 2.481036 2.434418 1.762073 0.000000 9.820027 5.283047 3.538461 3.405547 2.157060 3.320924 4.659086 3.648618 5.100778 5.743841 4.752453 3.200311 4.012759 7.094023 2.852014 8.254713 8.305479 1.076533 3.237896 8.192929 8.768536 2.241683 8.549672 9.108213 8.991652 5.632503 5.759126 5.575203 5.988414 5.788397 4.168532 4.796800 4.003240 2.245805 3.585426 3.397562 4.592510 4.846795 7.172045 7.437523 8.421910 9.175897 0.000000 7.395165 5.592178 3.216418 3.536396 2.140711 2.143196 4.719097 4.039758 5.068174 4.642120 5.684605 5.081123 3.424822 6.117012 2.773331 6.547266 6.265622 3.241952 1.078523 5.510014 7.099882 3.204036 5.709451 7.270095 6.615400 5.974934 4.868616 4.168685 4.317996 6.642682 5.925863 5.534110 5.749453 4.833243 5.790678 3.210644 2.827927 4.390282 6.615359 6.726251 6.355289 7.638894 4.216047 0.000000 4.876154 5.652587 4.973341 5.249361 6.119358 7.200220 4.884807 6.108699 5.805781 3.414437 5.835582 7.554474 6.212892 3.650228 5.259147 2.743287 2.151937 7.499957 5.960469 1.084627 3.388190 8.043039 2.142346 3.872449 3.376291 6.771100 5.082832 3.058146 3.060927 6.097877 6.792668 5.630078 8.227377 7.967617 7.757091 6.883668 5.322966 6.839584 4.319151 4.423607 2.407331 3.626627 8.069538 5.074194 0.000000 4.876305 6.110526 5.751725 6.420923 7.846042 9.619847 5.283577 7.629474 7.137405 4.202950 5.130944 8.608592 8.512012 3.219132 6.503387 2.724178 2.153546 8.984274 8.340068 3.388038 1.084992 9.972307 3.872506 2.141137 3.376899 7.989496 6.934080 3.936975 4.888959 4.801577 6.181095 4.673925 9.458040 9.069823 8.249063 9.189693 8.041479 9.205990 2.686271 4.007255 3.748292 2.582110 9.088073 7.847242 4.289688 0.000000 10.734838 7.429292 5.285449 5.360861 3.241494 2.157909 6.828527 5.324333 6.850539 7.597339 7.252613 5.148447 4.841833 9.090206 4.626836 9.996044 9.877296 2.198379 3.175695 9.400813 10.475090 1.078456 9.555197 10.624403 10.171028 7.349250 7.232202 7.297182 7.548890 8.319906 6.822990 7.213940 5.593023 4.188490 5.896963 3.820267 5.216114 5.541444 9.341497 9.504950 9.966544 11.023104 2.756963 4.193920 9.107703 11.006019 0.000000 2.872234 7.559072 5.471549 6.604934 6.752147 7.455762 6.482325 7.699497 7.768107 5.176328 7.131404 9.046202 7.710248 5.523429 6.115901 4.694780 3.417226 8.055000 6.375244 2.158656 3.870307 8.403222 1.082770 3.406484 2.152737 8.812968 7.179632 4.372595 5.098589 7.535530 8.034930 6.577749 9.849349 9.207319 9.276945 8.110209 6.806883 8.513350 5.833407 6.492253 4.713395 5.437995 8.707560 5.466375 2.473356 4.955263 9.399057 0.000000 2.873568 7.908324 6.190221 7.572128 8.353089 9.818037 6.789018 8.957033 8.810162 5.728559 6.566819 9.945896 9.663483 5.247796 7.216992 4.683039 3.417848 9.456486 8.646525 3.870692 2.157309 10.269790 3.406178 1.082843 2.154330 9.782290 8.593073 5.028467 6.368652 6.529355 7.524760 5.779763 10.901032 10.178933 9.693612 10.145569 9.096638 10.513542 4.750396 6.215156 5.520903 4.802551 9.662207 8.111875 4.955277 2.472387 11.253151 4.298590 0.000000 C19H24ClN3O2 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970147 0.1152336 0.0922004 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= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.30D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77211655918 -1513.77211656 1 1.508081606151e+03 -8.321090508749e+03 2.910970783237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT1993.400S Thu Dec 2 18:15:46 2021 GINC-BELVIS4 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF307 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7721166 RMSD=5.320e-09 Dipole=3.1568954,2.3733176,-0.0012672 Quadrupole=2.4307947,-9.1265676,6.6957728,-5.1290915,-0.8280505,-8.2216183 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0339181182 0.3353153277 -0.1126399062 0 2.9625815825 1.510379529 0.6554542994 0 0.0840321776 -1.5001504663 0.8775193998 0 2.0645465215 -0.5595403033 0.2391779261 0 1.5595419271 -2.810408581 -0.2956296475 0 1.4943236707 -4.4719572747 -1.7627723918 0 1.7479482371 0.7833425398 0.8598879784 0 3.4263681998 -0.5268713409 -0.4071479201 0 3.5872791346 0.9948520899 -0.5207236281 0 0.5903627588 1.4417712671 0.0934695146 0 1.5368744191 0.6887583171 2.3640141051 0 4.4823793718 -1.0979092508 0.546085094 0 3.5085858124 -1.1652310329 -1.7929542358 0 0.2253710761 2.839797914 0.5980507477 0 1.1843277907 -1.5601320916 0.3321791162 0 -0.8578664557 3.508532514 -0.2726660367 0 -2.1653846949 2.7513177679 -0.2610957666 0 2.3295590208 -3.8293512476 0.2379395197 0 1.0723262697 -3.2545716345 -1.4920485223 0 -2.5406302689 1.9301088419 -1.3291888872 0 -3.0101400524 2.8139089411 0.8540608235 0 2.2799249514 -4.8385617029 -0.6829673816 0 -3.7213298841 1.1878674086 -1.2954938178 0 -4.1942773859 2.0820722951 0.9101198603 0 -4.532882363 1.2739501845 -0.1707957567 0 4.6321616504 1.3007458401 -0.5160516262 0 3.0977127153 1.375942317 -1.4233056655 0 -0.2779358666 0.7855846557 0.1547413664 0 0.8730443017 1.4981338365 -0.9621352141 0 1.59412017 1.6910637981 2.7908089077 0 2.320906573 0.0738101602 2.8086725992 0 0.5633957331 0.2628834041 2.5998520883 0 5.4720994387 -0.9692242292 0.1005333383 0 4.3237283682 -2.1614033827 0.7200448858 0 4.460256757 -0.5774007964 1.5054428672 0 3.6003282598 -2.2497589183 -1.7451670849 0 2.6438055284 -0.9010928646 -2.4038477542 0 4.4067596112 -0.7800429035 -2.2838836749 0 -0.1362464614 2.7863004733 1.6292811562 0 1.1147430495 3.4766485353 0.6014524511 0 -0.4930781024 3.593453844 -1.3007328868 0 -1.0240400792 4.5246544941 0.0977831036 0 2.8025295008 -3.7419804534 1.2010540533 0 0.4345284653 -2.6415979797 -2.1090492025 0 -1.9014239191 1.8619547667 -2.2027939415 0 -2.7400990941 3.4432659065 1.6956037238 0 2.7567656277 -5.8043109188 -0.6280281762 0 -3.9998528894 0.5548280359 -2.1286060873 0 -4.84032988 2.1413113096 1.7771001715 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF307/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 oxpoconazole CONF307 water 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 45 46 47 48 49 35 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 14.2400000 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 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2388.3157079522 49 49 49 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 -0.0614415162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.105369 0.000000 6.463642 4.171169 0.000000 8.155346 2.294411 2.283564 0.000000 8.221295 4.641367 2.295688 2.368007 0.000000 9.083349 6.617549 4.218021 4.431700 2.217545 0.000000 7.855188 1.430283 2.825468 1.512895 3.779651 5.878848 0.000000 9.504058 2.344059 3.710640 1.507767 2.951613 4.597197 2.477728 0.000000 9.652407 1.428079 4.522484 2.304843 4.317684 5.984075 2.309537 1.534416 0.000000 6.719213 2.438843 3.086423 2.489919 4.378555 6.263782 1.536532 3.488423 3.091679 0.000000 7.973433 2.372104 3.018566 2.520241 4.395269 6.607962 1.521806 3.567532 3.552403 2.572603 0.000000 10.633935 3.020748 4.429120 2.495987 3.490575 5.063941 3.333871 1.532937 2.513749 4.669329 3.895259 0.000000 9.804819 3.667658 4.355590 2.565477 2.957594 3.872028 3.732875 1.527980 2.508131 4.344086 4.960374 2.534544 0.000000 6.779101 3.043513 4.351233 3.881605 5.873969 7.787521 2.572121 4.753027 3.994735 1.530457 3.076628 5.799169 5.704092 0.000000 7.476206 3.562967 1.229489 1.335896 1.448489 3.600506 2.467391 2.577009 3.609649 3.069397 3.051254 3.337147 3.174006 4.511061 0.000000 6.073420 4.410198 5.224654 5.035047 6.765605 8.452303 3.936954 5.887040 5.112675 2.550083 4.542906 7.099851 6.574287 1.542322 5.497977 0.000000 4.563404 5.355000 4.942803 5.394847 6.693958 8.235545 4.521472 6.483483 6.020442 3.071607 4.985186 7.724044 7.062569 2.541982 5.491917 1.510997 0.000000 9.349604 5.393307 3.297974 3.280533 1.384148 2.261285 4.690633 3.539139 5.042853 5.552514 5.055873 3.491470 3.551362 7.002488 2.543578 8.016541 7.984908 0.000000 8.080146 5.557841 3.109593 3.353333 1.366045 1.316587 4.721527 3.762828 5.032501 4.980140 5.534878 4.520359 3.223546 6.498245 2.492283 7.138075 6.933161 2.214467 0.000000 4.028203 5.865179 4.850267 5.464959 6.352335 7.579927 4.949650 6.518587 6.251367 3.473550 5.639747 7.874529 6.810963 3.491783 5.368169 2.537589 1.398577 7.703637 6.321463 0.000000 4.027551 6.116538 5.309008 6.124597 7.337352 8.956665 5.173262 7.360713 6.980325 3.927452 5.241332 8.457838 8.082947 3.245727 6.082611 2.526717 1.400394 8.545461 7.680965 2.401691 0.000000 9.808887 6.524297 4.289761 4.382552 2.186867 1.384755 5.853991 4.470020 5.980319 6.549813 6.355115 4.511525 4.029272 8.051050 3.602632 8.926817 8.805965 1.367128 2.149868 8.334882 9.429080 0.000000 2.733871 6.970286 5.140837 6.235785 6.698772 7.710707 5.892564 7.403990 7.352094 4.537001 6.425716 8.713038 7.619463 4.678764 5.853742 3.825060 2.436252 8.008568 6.538581 1.395030 2.787541 8.526904 0.000000 2.735229 7.184171 5.580082 6.826504 7.648309 9.080740 6.082702 8.161864 7.986362 4.895884 6.074639 9.248199 8.785539 4.494978 6.521431 3.816466 2.436399 8.829337 7.873201 2.787857 1.393165 9.609807 2.426523 0.000000 1.771306 7.544572 5.487303 6.859725 7.335885 8.478034 6.383717 8.163853 8.132488 5.132800 6.603761 9.349576 8.558400 5.067936 6.400898 4.302264 2.792099 8.561767 7.326089 2.396140 2.395944 9.167304 1.389595 1.391436 0.000000 10.717278 2.050334 5.520194 3.259399 5.137234 6.687633 3.237221 2.192255 1.088748 4.089932 4.272015 2.627568 2.995654 4.798928 4.559789 5.922328 6.955271 5.673480 5.863098 7.246119 7.910224 6.576623 8.390536 8.974991 9.171584 0.000000 9.283719 2.087481 4.758989 2.752704 4.600343 6.073222 2.717722 2.182038 1.095244 2.931168 4.153580 3.451919 2.600580 3.805141 3.919605 4.638806 5.562606 5.517688 5.054560 5.666292 6.675329 6.311651 6.822833 7.688733 7.733380 1.784180 0.000000 5.779755 3.358124 2.424462 2.702539 4.063290 5.870222 2.145097 3.969903 3.929368 1.090081 2.860734 5.134326 4.683689 2.160933 2.769853 2.816637 2.756717 5.301281 4.567055 2.937988 3.473915 6.235016 3.757922 4.193949 4.295235 4.982410 3.772765 0.000000 7.055489 2.642520 3.605077 2.663992 4.413507 6.055493 2.143864 3.305771 2.795569 1.094252 3.486980 4.694834 3.837949 2.157249 3.335437 2.741008 3.360651 5.651877 4.786307 3.460420 4.484301 6.496996 4.616889 5.433606 5.468137 3.790635 2.275249 1.754963 0.000000 8.273756 2.542651 4.015581 3.434726 5.458072 7.663412 2.139177 4.301546 3.927294 2.888826 1.090893 4.599913 5.730138 2.828649 4.096714 4.324385 4.957029 6.126418 6.563113 5.841891 5.119667 7.427884 6.723473 6.098805 6.818009 4.507479 4.485405 3.357579 3.826456 0.000000 8.854691 2.666801 3.348180 2.658788 4.305239 6.499642 2.151622 3.453167 3.679252 3.498346 1.091141 3.341286 4.911291 4.114463 3.177200 5.603264 6.059648 4.673694 5.579720 6.648480 6.304658 6.026992 7.388770 7.077093 7.569147 4.230965 4.495399 3.782057 4.282989 1.773146 0.000000 7.133541 3.330619 2.510878 2.915925 4.338346 6.505216 2.168298 4.226390 4.406545 2.769920 1.088416 4.629055 5.478175 3.280542 2.975111 4.561314 4.671570 5.044239 5.419885 5.277498 4.725005 6.304611 5.864144 5.366572 5.888191 5.228850 4.883386 2.638110 3.782787 1.771597 1.779944 0.000000 11.581697 3.571282 5.469631 3.434892 4.342236 5.618162 4.185381 2.153702 2.792150 5.444658 4.833037 1.092988 2.734794 6.502640 4.334492 7.762606 8.503198 4.251443 5.207411 8.640259 9.318170 5.076970 9.545736 10.168809 10.256954 2.497686 3.668733 6.012088 5.326202 5.417881 4.283918 5.644471 0.000000 10.686805 3.916489 4.293842 2.810890 3.015548 4.416851 3.914809 2.178879 3.470420 5.226230 4.311915 1.089244 2.823470 6.467104 3.219907 7.744842 8.197930 2.644085 4.081665 8.249803 8.863257 3.648664 8.944438 9.518384 9.541216 3.689111 4.313917 5.493598 5.303693 5.155611 3.656479 4.852931 1.767439 0.000000 10.657342 2.706351 4.516314 2.709829 4.079747 5.886048 3.102415 2.174737 2.709136 4.587680 3.299465 1.091689 3.482908 5.516780 3.615801 6.938224 7.622345 4.089208 5.256450 7.958339 8.229952 5.263124 8.826085 9.073487 9.333479 2.764675 3.774870 5.112005 4.823368 3.874640 2.588301 4.133925 1.775140 1.773289 0.000000 10.107742 4.506478 4.450251 3.025407 2.565209 3.061655 4.406510 2.188355 3.467987 5.105671 5.456931 2.711938 1.089450 6.540993 3.260063 7.429783 7.775389 2.835962 2.732126 7.440141 8.723245 3.094129 8.100997 9.304364 9.002460 3.896343 3.674497 5.278626 4.700842 6.334827 5.270043 5.866474 2.924022 2.570678 3.755359 0.000000 9.059869 3.908471 4.204602 2.727230 3.043961 3.805701 3.780457 2.176983 2.833885 3.992773 5.146400 3.481551 1.091240 5.371637 3.170213 6.020668 6.407792 3.956323 2.973178 6.004079 7.508815 4.312482 6.790225 8.163396 7.824461 3.516451 2.520394 4.234127 3.312162 5.899625 5.312727 5.542559 3.778335 3.764204 4.322826 1.779802 0.000000 10.722223 3.996423 5.403610 3.449699 4.022709 4.731181 4.404174 2.132463 2.632591 5.015292 5.656551 2.848768 1.093663 6.236410 4.223315 7.081890 7.730153 4.469076 4.227143 7.518151 8.818933 4.853652 8.421130 9.610994 9.412822 2.739657 2.665046 5.508580 4.407295 6.306331 5.569019 6.301588 2.618431 3.307361 3.795118 1.760856 1.771172 0.000000 6.619981 3.489849 4.357445 4.239166 6.156633 8.176007 2.855520 5.274123 4.657945 2.166665 2.781879 6.131240 6.372684 1.094105 4.724179 2.158647 2.773473 7.196032 6.906192 3.907259 2.976742 8.326038 4.895112 4.180998 4.985769 5.435719 4.665393 2.489419 3.064878 2.354328 3.845279 2.792694 6.920591 6.722935 5.697163 7.121151 6.131206 6.976429 0.000000 7.840999 2.698821 5.089902 4.162234 6.366293 8.301444 2.778783 4.731708 3.678590 2.161885 3.325229 5.680723 5.745495 1.093880 5.044453 2.157843 3.468333 7.415224 7.049388 4.413719 4.185415 8.494122 5.676665 5.497801 6.110967 4.284344 3.527716 3.062830 2.533327 2.865554 4.231543 3.824379 6.245259 6.488396 5.333383 6.669070 5.525801 6.105895 1.760110 0.000000 6.536661 4.484133 5.569797 5.114697 6.799481 8.319501 4.193710 5.756530 4.900047 2.783412 5.097875 7.083417 6.237041 2.165536 5.660348 1.094168 2.141646 8.089056 7.027272 2.638180 3.403884 8.897756 4.025976 4.568481 4.793420 5.669243 4.222104 3.169988 2.524144 4.971539 6.098657 5.236736 7.639694 7.771972 7.057349 7.148191 5.590872 6.640969 3.060034 2.493400 0.000000 6.534043 5.028917 6.175280 5.950495 7.786708 9.525904 4.718277 6.751222 5.840062 3.480012 5.138890 7.882566 7.516275 2.156395 6.477380 1.094235 2.139202 9.003093 8.212105 3.326855 2.728223 9.959697 4.511180 4.083687 4.790740 6.539342 5.405270 3.813208 3.725880 4.704932 6.192544 5.190664 8.507793 8.584242 7.621679 8.406779 7.010705 7.956490 2.481036 2.434418 1.762073 0.000000 9.820027 5.283047 3.538461 3.405547 2.157060 3.320924 4.659086 3.648618 5.100778 5.743841 4.752453 3.200311 4.012759 7.094023 2.852014 8.254713 8.305479 1.076533 3.237896 8.192929 8.768536 2.241683 8.549672 9.108213 8.991652 5.632503 5.759126 5.575203 5.988414 5.788397 4.168532 4.796800 4.003240 2.245805 3.585426 3.397562 4.592510 4.846795 7.172045 7.437523 8.421910 9.175897 0.000000 7.395165 5.592178 3.216418 3.536396 2.140711 2.143196 4.719097 4.039758 5.068174 4.642120 5.684605 5.081123 3.424822 6.117012 2.773331 6.547266 6.265622 3.241952 1.078523 5.510014 7.099882 3.204036 5.709451 7.270095 6.615400 5.974934 4.868616 4.168685 4.317996 6.642682 5.925863 5.534110 5.749453 4.833243 5.790678 3.210644 2.827927 4.390282 6.615359 6.726251 6.355289 7.638894 4.216047 0.000000 4.876154 5.652587 4.973341 5.249361 6.119358 7.200220 4.884807 6.108699 5.805781 3.414437 5.835582 7.554474 6.212892 3.650228 5.259147 2.743287 2.151937 7.499957 5.960469 1.084627 3.388190 8.043039 2.142346 3.872449 3.376291 6.771100 5.082832 3.058146 3.060927 6.097877 6.792668 5.630078 8.227377 7.967617 7.757091 6.883668 5.322966 6.839584 4.319151 4.423607 2.407331 3.626627 8.069538 5.074194 0.000000 4.876305 6.110526 5.751725 6.420923 7.846042 9.619847 5.283577 7.629474 7.137405 4.202950 5.130944 8.608592 8.512012 3.219132 6.503387 2.724178 2.153546 8.984274 8.340068 3.388038 1.084992 9.972307 3.872506 2.141137 3.376899 7.989496 6.934080 3.936975 4.888959 4.801577 6.181095 4.673925 9.458040 9.069823 8.249063 9.189693 8.041479 9.205990 2.686271 4.007255 3.748292 2.582110 9.088073 7.847242 4.289688 0.000000 10.734838 7.429292 5.285449 5.360861 3.241494 2.157909 6.828527 5.324333 6.850539 7.597339 7.252613 5.148447 4.841833 9.090206 4.626836 9.996044 9.877296 2.198379 3.175695 9.400813 10.475090 1.078456 9.555197 10.624403 10.171028 7.349250 7.232202 7.297182 7.548890 8.319906 6.822990 7.213940 5.593023 4.188490 5.896963 3.820267 5.216114 5.541444 9.341497 9.504950 9.966544 11.023104 2.756963 4.193920 9.107703 11.006019 0.000000 2.872234 7.559072 5.471549 6.604934 6.752147 7.455762 6.482325 7.699497 7.768107 5.176328 7.131404 9.046202 7.710248 5.523429 6.115901 4.694780 3.417226 8.055000 6.375244 2.158656 3.870307 8.403222 1.082770 3.406484 2.152737 8.812968 7.179632 4.372595 5.098589 7.535530 8.034930 6.577749 9.849349 9.207319 9.276945 8.110209 6.806883 8.513350 5.833407 6.492253 4.713395 5.437995 8.707560 5.466375 2.473356 4.955263 9.399057 0.000000 2.873568 7.908324 6.190221 7.572128 8.353089 9.818037 6.789018 8.957033 8.810162 5.728559 6.566819 9.945896 9.663483 5.247796 7.216992 4.683039 3.417848 9.456486 8.646525 3.870692 2.157309 10.269790 3.406178 1.082843 2.154330 9.782290 8.593073 5.028467 6.368652 6.529355 7.524760 5.779763 10.901032 10.178933 9.693612 10.145569 9.096638 10.513542 4.750396 6.215156 5.520903 4.802551 9.662207 8.111875 4.955277 2.472387 11.253151 4.298590 0.000000 C19H24ClN3O2 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970147 0.1152336 0.0922004 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= 702 RedAO= T EigKep= 1.43D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.30D-07 NBFU= 701 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= 721 721 721 721 721 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77211655918 -1513.77211656 1 1.508081606151e+03 -8.321090508749e+03 2.910970783237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0923 243.48 0.0081 0.000 93 98 0.19334 94 97 -0.12470 94 98 0.27055 95 97 0.45983 95 98 0.16586 96 97 -0.33301 96 98 -0.12211 -1513.58497906 2 Singlet-A 5.3425 232.07 0.0057 0.000 91 99 -0.11065 95 99 0.37816 96 99 0.55464 3 Singlet-A 5.5904 221.78 0.1720 0.000 93 97 -0.12143 94 97 -0.22081 95 97 -0.12761 95 98 0.45396 96 97 0.22838 96 98 -0.38256 4 Singlet-A 5.6206 220.59 0.0043 0.000 95 97 0.43433 96 97 0.54623 5 Singlet-A 5.7043 217.35 0.0005 0.000 95 98 0.43581 96 98 0.54186 6 Singlet-A 5.7917 214.07 0.0031 0.000 95 99 0.55459 95 101 -0.13726 96 99 -0.35513 96 101 0.10121 7 Singlet-A 5.8123 213.31 0.0025 0.000 95 99 0.18136 95 101 0.36100 95 102 0.36661 96 99 -0.11324 96 101 -0.26185 96 102 -0.26193 8 Singlet-A 5.8920 210.43 0.0047 0.000 89 99 -0.22225 91 99 0.57689 91 100 0.10454 92 99 -0.18722 96 99 0.17451 9 Singlet-A 6.0510 204.90 0.0014 0.000 95 100 0.13539 95 101 -0.26967 95 102 0.37025 95 103 -0.20271 96 100 -0.22746 96 101 0.25135 96 102 -0.29206 10 Singlet-A 6.0788 203.96 0.0505 0.000 95 100 0.33245 95 101 -0.19714 95 102 0.14135 96 100 0.42868 96 101 -0.12748 96 103 0.20218 96 105 0.10157 PT72960.800S Thu Dec 2 19:10:44 2021 GINC-BELVIS4 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF307 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7721166 RMSD=4.821e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0339181182 0.3353153277 -0.1126399062 0 2.9625815825 1.510379529 0.6554542994 0 0.0840321776 -1.5001504663 0.8775193998 0 2.0645465215 -0.5595403033 0.2391779261 0 1.5595419271 -2.810408581 -0.2956296475 0 1.4943236707 -4.4719572747 -1.7627723918 0 1.7479482371 0.7833425398 0.8598879784 0 3.4263681998 -0.5268713409 -0.4071479201 0 3.5872791346 0.9948520899 -0.5207236281 0 0.5903627588 1.4417712671 0.0934695146 0 1.5368744191 0.6887583171 2.3640141051 0 4.4823793718 -1.0979092508 0.546085094 0 3.5085858124 -1.1652310329 -1.7929542358 0 0.2253710761 2.839797914 0.5980507477 0 1.1843277907 -1.5601320916 0.3321791162 0 -0.8578664557 3.508532514 -0.2726660367 0 -2.1653846949 2.7513177679 -0.2610957666 0 2.3295590208 -3.8293512476 0.2379395197 0 1.0723262697 -3.2545716345 -1.4920485223 0 -2.5406302689 1.9301088419 -1.3291888872 0 -3.0101400524 2.8139089411 0.8540608235 0 2.2799249514 -4.8385617029 -0.6829673816 0 -3.7213298841 1.1878674086 -1.2954938178 0 -4.1942773859 2.0820722951 0.9101198603 0 -4.532882363 1.2739501845 -0.1707957567 0 4.6321616504 1.3007458401 -0.5160516262 0 3.0977127153 1.375942317 -1.4233056655 0 -0.2779358666 0.7855846557 0.1547413664 0 0.8730443017 1.4981338365 -0.9621352141 0 1.59412017 1.6910637981 2.7908089077 0 2.320906573 0.0738101602 2.8086725992 0 0.5633957331 0.2628834041 2.5998520883 0 5.4720994387 -0.9692242292 0.1005333383 0 4.3237283682 -2.1614033827 0.7200448858 0 4.460256757 -0.5774007964 1.5054428672 0 3.6003282598 -2.2497589183 -1.7451670849 0 2.6438055284 -0.9010928646 -2.4038477542 0 4.4067596112 -0.7800429035 -2.2838836749 0 -0.1362464614 2.7863004733 1.6292811562 0 1.1147430495 3.4766485353 0.6014524511 0 -0.4930781024 3.593453844 -1.3007328868 0 -1.0240400792 4.5246544941 0.0977831036 0 2.8025295008 -3.7419804534 1.2010540533 0 0.4345284653 -2.6415979797 -2.1090492025 0 -1.9014239191 1.8619547667 -2.2027939415 0 -2.7400990941 3.4432659065 1.6956037238 0 2.7567656277 -5.8043109188 -0.6280281762 0 -3.9998528894 0.5548280359 -2.1286060873 0 -4.84032988 2.1413113096 1.7771001715 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF307/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF307 water 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 45 46 47 48 49 35 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 14.2400000 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 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 1349 A 1199 A 1199 1731 1349 96 96 2388.3157079522 49 49 49 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 -0.0614415162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.105369 0.000000 6.463642 4.171169 0.000000 8.155346 2.294411 2.283564 0.000000 8.221295 4.641367 2.295688 2.368007 0.000000 9.083349 6.617549 4.218021 4.431700 2.217545 0.000000 7.855188 1.430283 2.825468 1.512895 3.779651 5.878848 0.000000 9.504058 2.344059 3.710640 1.507767 2.951613 4.597197 2.477728 0.000000 9.652407 1.428079 4.522484 2.304843 4.317684 5.984075 2.309537 1.534416 0.000000 6.719213 2.438843 3.086423 2.489919 4.378555 6.263782 1.536532 3.488423 3.091679 0.000000 7.973433 2.372104 3.018566 2.520241 4.395269 6.607962 1.521806 3.567532 3.552403 2.572603 0.000000 10.633935 3.020748 4.429120 2.495987 3.490575 5.063941 3.333871 1.532937 2.513749 4.669329 3.895259 0.000000 9.804819 3.667658 4.355590 2.565477 2.957594 3.872028 3.732875 1.527980 2.508131 4.344086 4.960374 2.534544 0.000000 6.779101 3.043513 4.351233 3.881605 5.873969 7.787521 2.572121 4.753027 3.994735 1.530457 3.076628 5.799169 5.704092 0.000000 7.476206 3.562967 1.229489 1.335896 1.448489 3.600506 2.467391 2.577009 3.609649 3.069397 3.051254 3.337147 3.174006 4.511061 0.000000 6.073420 4.410198 5.224654 5.035047 6.765605 8.452303 3.936954 5.887040 5.112675 2.550083 4.542906 7.099851 6.574287 1.542322 5.497977 0.000000 4.563404 5.355000 4.942803 5.394847 6.693958 8.235545 4.521472 6.483483 6.020442 3.071607 4.985186 7.724044 7.062569 2.541982 5.491917 1.510997 0.000000 9.349604 5.393307 3.297974 3.280533 1.384148 2.261285 4.690633 3.539139 5.042853 5.552514 5.055873 3.491470 3.551362 7.002488 2.543578 8.016541 7.984908 0.000000 8.080146 5.557841 3.109593 3.353333 1.366045 1.316587 4.721527 3.762828 5.032501 4.980140 5.534878 4.520359 3.223546 6.498245 2.492283 7.138075 6.933161 2.214467 0.000000 4.028203 5.865179 4.850267 5.464959 6.352335 7.579927 4.949650 6.518587 6.251367 3.473550 5.639747 7.874529 6.810963 3.491783 5.368169 2.537589 1.398577 7.703637 6.321463 0.000000 4.027551 6.116538 5.309008 6.124597 7.337352 8.956665 5.173262 7.360713 6.980325 3.927452 5.241332 8.457838 8.082947 3.245727 6.082611 2.526717 1.400394 8.545461 7.680965 2.401691 0.000000 9.808887 6.524297 4.289761 4.382552 2.186867 1.384755 5.853991 4.470020 5.980319 6.549813 6.355115 4.511525 4.029272 8.051050 3.602632 8.926817 8.805965 1.367128 2.149868 8.334882 9.429080 0.000000 2.733871 6.970286 5.140837 6.235785 6.698772 7.710707 5.892564 7.403990 7.352094 4.537001 6.425716 8.713038 7.619463 4.678764 5.853742 3.825060 2.436252 8.008568 6.538581 1.395030 2.787541 8.526904 0.000000 2.735229 7.184171 5.580082 6.826504 7.648309 9.080740 6.082702 8.161864 7.986362 4.895884 6.074639 9.248199 8.785539 4.494978 6.521431 3.816466 2.436399 8.829337 7.873201 2.787857 1.393165 9.609807 2.426523 0.000000 1.771306 7.544572 5.487303 6.859725 7.335885 8.478034 6.383717 8.163853 8.132488 5.132800 6.603761 9.349576 8.558400 5.067936 6.400898 4.302264 2.792099 8.561767 7.326089 2.396140 2.395944 9.167304 1.389595 1.391436 0.000000 10.717278 2.050334 5.520194 3.259399 5.137234 6.687633 3.237221 2.192255 1.088748 4.089932 4.272015 2.627568 2.995654 4.798928 4.559789 5.922328 6.955271 5.673480 5.863098 7.246119 7.910224 6.576623 8.390536 8.974991 9.171584 0.000000 9.283719 2.087481 4.758989 2.752704 4.600343 6.073222 2.717722 2.182038 1.095244 2.931168 4.153580 3.451919 2.600580 3.805141 3.919605 4.638806 5.562606 5.517688 5.054560 5.666292 6.675329 6.311651 6.822833 7.688733 7.733380 1.784180 0.000000 5.779755 3.358124 2.424462 2.702539 4.063290 5.870222 2.145097 3.969903 3.929368 1.090081 2.860734 5.134326 4.683689 2.160933 2.769853 2.816637 2.756717 5.301281 4.567055 2.937988 3.473915 6.235016 3.757922 4.193949 4.295235 4.982410 3.772765 0.000000 7.055489 2.642520 3.605077 2.663992 4.413507 6.055493 2.143864 3.305771 2.795569 1.094252 3.486980 4.694834 3.837949 2.157249 3.335437 2.741008 3.360651 5.651877 4.786307 3.460420 4.484301 6.496996 4.616889 5.433606 5.468137 3.790635 2.275249 1.754963 0.000000 8.273756 2.542651 4.015581 3.434726 5.458072 7.663412 2.139177 4.301546 3.927294 2.888826 1.090893 4.599913 5.730138 2.828649 4.096714 4.324385 4.957029 6.126418 6.563113 5.841891 5.119667 7.427884 6.723473 6.098805 6.818009 4.507479 4.485405 3.357579 3.826456 0.000000 8.854691 2.666801 3.348180 2.658788 4.305239 6.499642 2.151622 3.453167 3.679252 3.498346 1.091141 3.341286 4.911291 4.114463 3.177200 5.603264 6.059648 4.673694 5.579720 6.648480 6.304658 6.026992 7.388770 7.077093 7.569147 4.230965 4.495399 3.782057 4.282989 1.773146 0.000000 7.133541 3.330619 2.510878 2.915925 4.338346 6.505216 2.168298 4.226390 4.406545 2.769920 1.088416 4.629055 5.478175 3.280542 2.975111 4.561314 4.671570 5.044239 5.419885 5.277498 4.725005 6.304611 5.864144 5.366572 5.888191 5.228850 4.883386 2.638110 3.782787 1.771597 1.779944 0.000000 11.581697 3.571282 5.469631 3.434892 4.342236 5.618162 4.185381 2.153702 2.792150 5.444658 4.833037 1.092988 2.734794 6.502640 4.334492 7.762606 8.503198 4.251443 5.207411 8.640259 9.318170 5.076970 9.545736 10.168809 10.256954 2.497686 3.668733 6.012088 5.326202 5.417881 4.283918 5.644471 0.000000 10.686805 3.916489 4.293842 2.810890 3.015548 4.416851 3.914809 2.178879 3.470420 5.226230 4.311915 1.089244 2.823470 6.467104 3.219907 7.744842 8.197930 2.644085 4.081665 8.249803 8.863257 3.648664 8.944438 9.518384 9.541216 3.689111 4.313917 5.493598 5.303693 5.155611 3.656479 4.852931 1.767439 0.000000 10.657342 2.706351 4.516314 2.709829 4.079747 5.886048 3.102415 2.174737 2.709136 4.587680 3.299465 1.091689 3.482908 5.516780 3.615801 6.938224 7.622345 4.089208 5.256450 7.958339 8.229952 5.263124 8.826085 9.073487 9.333479 2.764675 3.774870 5.112005 4.823368 3.874640 2.588301 4.133925 1.775140 1.773289 0.000000 10.107742 4.506478 4.450251 3.025407 2.565209 3.061655 4.406510 2.188355 3.467987 5.105671 5.456931 2.711938 1.089450 6.540993 3.260063 7.429783 7.775389 2.835962 2.732126 7.440141 8.723245 3.094129 8.100997 9.304364 9.002460 3.896343 3.674497 5.278626 4.700842 6.334827 5.270043 5.866474 2.924022 2.570678 3.755359 0.000000 9.059869 3.908471 4.204602 2.727230 3.043961 3.805701 3.780457 2.176983 2.833885 3.992773 5.146400 3.481551 1.091240 5.371637 3.170213 6.020668 6.407792 3.956323 2.973178 6.004079 7.508815 4.312482 6.790225 8.163396 7.824461 3.516451 2.520394 4.234127 3.312162 5.899625 5.312727 5.542559 3.778335 3.764204 4.322826 1.779802 0.000000 10.722223 3.996423 5.403610 3.449699 4.022709 4.731181 4.404174 2.132463 2.632591 5.015292 5.656551 2.848768 1.093663 6.236410 4.223315 7.081890 7.730153 4.469076 4.227143 7.518151 8.818933 4.853652 8.421130 9.610994 9.412822 2.739657 2.665046 5.508580 4.407295 6.306331 5.569019 6.301588 2.618431 3.307361 3.795118 1.760856 1.771172 0.000000 6.619981 3.489849 4.357445 4.239166 6.156633 8.176007 2.855520 5.274123 4.657945 2.166665 2.781879 6.131240 6.372684 1.094105 4.724179 2.158647 2.773473 7.196032 6.906192 3.907259 2.976742 8.326038 4.895112 4.180998 4.985769 5.435719 4.665393 2.489419 3.064878 2.354328 3.845279 2.792694 6.920591 6.722935 5.697163 7.121151 6.131206 6.976429 0.000000 7.840999 2.698821 5.089902 4.162234 6.366293 8.301444 2.778783 4.731708 3.678590 2.161885 3.325229 5.680723 5.745495 1.093880 5.044453 2.157843 3.468333 7.415224 7.049388 4.413719 4.185415 8.494122 5.676665 5.497801 6.110967 4.284344 3.527716 3.062830 2.533327 2.865554 4.231543 3.824379 6.245259 6.488396 5.333383 6.669070 5.525801 6.105895 1.760110 0.000000 6.536661 4.484133 5.569797 5.114697 6.799481 8.319501 4.193710 5.756530 4.900047 2.783412 5.097875 7.083417 6.237041 2.165536 5.660348 1.094168 2.141646 8.089056 7.027272 2.638180 3.403884 8.897756 4.025976 4.568481 4.793420 5.669243 4.222104 3.169988 2.524144 4.971539 6.098657 5.236736 7.639694 7.771972 7.057349 7.148191 5.590872 6.640969 3.060034 2.493400 0.000000 6.534043 5.028917 6.175280 5.950495 7.786708 9.525904 4.718277 6.751222 5.840062 3.480012 5.138890 7.882566 7.516275 2.156395 6.477380 1.094235 2.139202 9.003093 8.212105 3.326855 2.728223 9.959697 4.511180 4.083687 4.790740 6.539342 5.405270 3.813208 3.725880 4.704932 6.192544 5.190664 8.507793 8.584242 7.621679 8.406779 7.010705 7.956490 2.481036 2.434418 1.762073 0.000000 9.820027 5.283047 3.538461 3.405547 2.157060 3.320924 4.659086 3.648618 5.100778 5.743841 4.752453 3.200311 4.012759 7.094023 2.852014 8.254713 8.305479 1.076533 3.237896 8.192929 8.768536 2.241683 8.549672 9.108213 8.991652 5.632503 5.759126 5.575203 5.988414 5.788397 4.168532 4.796800 4.003240 2.245805 3.585426 3.397562 4.592510 4.846795 7.172045 7.437523 8.421910 9.175897 0.000000 7.395165 5.592178 3.216418 3.536396 2.140711 2.143196 4.719097 4.039758 5.068174 4.642120 5.684605 5.081123 3.424822 6.117012 2.773331 6.547266 6.265622 3.241952 1.078523 5.510014 7.099882 3.204036 5.709451 7.270095 6.615400 5.974934 4.868616 4.168685 4.317996 6.642682 5.925863 5.534110 5.749453 4.833243 5.790678 3.210644 2.827927 4.390282 6.615359 6.726251 6.355289 7.638894 4.216047 0.000000 4.876154 5.652587 4.973341 5.249361 6.119358 7.200220 4.884807 6.108699 5.805781 3.414437 5.835582 7.554474 6.212892 3.650228 5.259147 2.743287 2.151937 7.499957 5.960469 1.084627 3.388190 8.043039 2.142346 3.872449 3.376291 6.771100 5.082832 3.058146 3.060927 6.097877 6.792668 5.630078 8.227377 7.967617 7.757091 6.883668 5.322966 6.839584 4.319151 4.423607 2.407331 3.626627 8.069538 5.074194 0.000000 4.876305 6.110526 5.751725 6.420923 7.846042 9.619847 5.283577 7.629474 7.137405 4.202950 5.130944 8.608592 8.512012 3.219132 6.503387 2.724178 2.153546 8.984274 8.340068 3.388038 1.084992 9.972307 3.872506 2.141137 3.376899 7.989496 6.934080 3.936975 4.888959 4.801577 6.181095 4.673925 9.458040 9.069823 8.249063 9.189693 8.041479 9.205990 2.686271 4.007255 3.748292 2.582110 9.088073 7.847242 4.289688 0.000000 10.734838 7.429292 5.285449 5.360861 3.241494 2.157909 6.828527 5.324333 6.850539 7.597339 7.252613 5.148447 4.841833 9.090206 4.626836 9.996044 9.877296 2.198379 3.175695 9.400813 10.475090 1.078456 9.555197 10.624403 10.171028 7.349250 7.232202 7.297182 7.548890 8.319906 6.822990 7.213940 5.593023 4.188490 5.896963 3.820267 5.216114 5.541444 9.341497 9.504950 9.966544 11.023104 2.756963 4.193920 9.107703 11.006019 0.000000 2.872234 7.559072 5.471549 6.604934 6.752147 7.455762 6.482325 7.699497 7.768107 5.176328 7.131404 9.046202 7.710248 5.523429 6.115901 4.694780 3.417226 8.055000 6.375244 2.158656 3.870307 8.403222 1.082770 3.406484 2.152737 8.812968 7.179632 4.372595 5.098589 7.535530 8.034930 6.577749 9.849349 9.207319 9.276945 8.110209 6.806883 8.513350 5.833407 6.492253 4.713395 5.437995 8.707560 5.466375 2.473356 4.955263 9.399057 0.000000 2.873568 7.908324 6.190221 7.572128 8.353089 9.818037 6.789018 8.957033 8.810162 5.728559 6.566819 9.945896 9.663483 5.247796 7.216992 4.683039 3.417848 9.456486 8.646525 3.870692 2.157309 10.269790 3.406178 1.082843 2.154330 9.782290 8.593073 5.028467 6.368652 6.529355 7.524760 5.779763 10.901032 10.178933 9.693612 10.145569 9.096638 10.513542 4.750396 6.215156 5.520903 4.802551 9.662207 8.111875 4.955277 2.472387 11.253151 4.298590 0.000000 C19H24ClN3O2 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 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970147 0.1152336 0.0922004 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= 1199 RedAO= T EigKep= 1.16D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 9.93D-07 NBFU= 1197 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= 1319 1319 1319 1319 1319 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77848853785 -1513.84633856376 -0.067850025904 -1513.84629379349 0.000044770269 -1513.84665724048 -0.000363446992 -1513.84670126641 -0.000044025931 -1513.84670580949 -0.000004543081 -1513.84670638426 -0.000000574769 -1513.84670642112 -0.000000036862 -1513.84670642713 -0.000000006011 -1513.84670642732 -0.000000000188 -1513.84670642754 -0.000000000215 -1513.84670642767 -0.000000000130 -1513.84670643 12 1.507766045590e+03 -8.321192212590e+03 2.911313457772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT60944.100S Thu Dec 2 19:55:51 2021 GINC-BELVIS4 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF307 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8467064 RMSD=2.373e-09 Dipole=3.1388997,2.385451,0.0025508 Quadrupole=2.2074549,-8.846523,6.6390681,-4.9535251,-0.6563901,-8.0644208 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0339181182 0.3353153277 -0.1126399062 0 2.9625815825 1.510379529 0.6554542994 0 0.0840321776 -1.5001504663 0.8775193998 0 2.0645465215 -0.5595403033 0.2391779261 0 1.5595419271 -2.810408581 -0.2956296475 0 1.4943236707 -4.4719572747 -1.7627723918 0 1.7479482371 0.7833425398 0.8598879784 0 3.4263681998 -0.5268713409 -0.4071479201 0 3.5872791346 0.9948520899 -0.5207236281 0 0.5903627588 1.4417712671 0.0934695146 0 1.5368744191 0.6887583171 2.3640141051 0 4.4823793718 -1.0979092508 0.546085094 0 3.5085858124 -1.1652310329 -1.7929542358 0 0.2253710761 2.839797914 0.5980507477 0 1.1843277907 -1.5601320916 0.3321791162 0 -0.8578664557 3.508532514 -0.2726660367 0 -2.1653846949 2.7513177679 -0.2610957666 0 2.3295590208 -3.8293512476 0.2379395197 0 1.0723262697 -3.2545716345 -1.4920485223 0 -2.5406302689 1.9301088419 -1.3291888872 0 -3.0101400524 2.8139089411 0.8540608235 0 2.2799249514 -4.8385617029 -0.6829673816 0 -3.7213298841 1.1878674086 -1.2954938178 0 -4.1942773859 2.0820722951 0.9101198603 0 -4.532882363 1.2739501845 -0.1707957567 0 4.6321616504 1.3007458401 -0.5160516262 0 3.0977127153 1.375942317 -1.4233056655 0 -0.2779358666 0.7855846557 0.1547413664 0 0.8730443017 1.4981338365 -0.9621352141 0 1.59412017 1.6910637981 2.7908089077 0 2.320906573 0.0738101602 2.8086725992 0 0.5633957331 0.2628834041 2.5998520883 0 5.4720994387 -0.9692242292 0.1005333383 0 4.3237283682 -2.1614033827 0.7200448858 0 4.460256757 -0.5774007964 1.5054428672 0 3.6003282598 -2.2497589183 -1.7451670849 0 2.6438055284 -0.9010928646 -2.4038477542 0 4.4067596112 -0.7800429035 -2.2838836749 0 -0.1362464614 2.7863004733 1.6292811562 0 1.1147430495 3.4766485353 0.6014524511 0 -0.4930781024 3.593453844 -1.3007328868 0 -1.0240400792 4.5246544941 0.0977831036 0 2.8025295008 -3.7419804534 1.2010540533 0 0.4345284653 -2.6415979797 -2.1090492025 0 -1.9014239191 1.8619547667 -2.2027939415 0 -2.7400990941 3.4432659065 1.6956037238 0 2.7567656277 -5.8043109188 -0.6280281762 0 -3.9998528894 0.5548280359 -2.1286060873 0 -4.84032988 2.1413113096 1.7771001715