Gaussian 16 GINC-DEPAZ08 PAULAPLA Optimization oxpoconazole CONF381 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-2927455/Gau-31781.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927455/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF381/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 CONF381 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 1.7347 1.412 1.4083 1.2151 1.4893 1.4848 1.333 1.4307 1.3725 1.3562 1.303 1.3693 1.5339 1.5208 1.5264 1.5254 1.5217 1.0902 1.0955 1.5226 1.0939 1.0893 1.0905 1.09 1.0872 1.0905 1.088 1.0901 1.0905 1.0914 1.0879 1.5302 1.0923 1.0945 1.5011 1.0927 1.093 1.392 1.393 1.3609 1.0764 1.079 1.3875 1.0832 1.3867 1.0836 1.078 1.3853 1.0815 1.386 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 24 109.8405 110.9068 119.8362 129.2507 127.7338 124.636 107.1712 105.4726 102.8379 110.5068 107.3395 113.3129 111.775 110.6495 98.6541 111.6128 115.5105 110.1965 108.9482 111.1654 105.2393 108.9075 111.9254 111.8953 110.9325 107.9619 116.6398 106.0649 109.1053 109.1689 109.445 105.8491 109.5711 111.0875 111.8115 108.1951 107.5235 108.5201 109.4947 112.0985 111.9324 107.1568 107.7691 108.1849 112.0441 107.949 113.4393 107.1832 109.2858 106.5958 111.4209 110.6836 110.9513 108.6308 108.4238 106.5668 125.736 117.9327 116.3275 111.4067 109.4667 109.2252 109.9647 109.8847 106.7783 121.1011 120.6666 118.1684 105.0834 122.7499 132.1017 111.6607 122.2747 126.0616 121.3641 119.7557 118.8802 121.3955 119.7692 118.835 110.6034 121.9772 127.416 119.0615 120.2466 120.6919 119.0275 120.2634 120.709 119.5114 119.5056 120.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21.5014 -99.7366 139.5188 -35.8544 -155.9776 84.7306 1.2482 120.5524 -113.5987 -177.9287 -58.6245 67.2244 -20.6248 95.2194 -136.5097 158.4532 -85.7026 42.5683 3.6297 -177.1008 -175.3774 3.8921 -100.0872 80.584 71.122 -108.2068 173.212 -4.18 0.7745 -176.6175 -173.7281 6.8654 -0.9957 179.5978 0.7662 -179.8545 -0.2509 179.1297 66.0049 -55.7801 -169.3907 -48.7976 -170.5827 75.8067 -175.2445 62.9704 -50.6402 60.5521 -58.9384 179.6614 172.5997 53.1093 -68.2909 -60.1022 -179.5927 59.0071 32.9085 151.037 -88.3274 -84.026 34.1025 154.7381 153.7623 -88.1093 32.5264 -173.5692 67.6488 -54.127 -65.0156 176.2024 54.4266 55.8778 -62.9042 175.32 41.4728 159.2609 -82.8555 -68.4105 49.3775 167.2611 169.9649 -72.247 45.6366 173.7971 -65.2099 52.8836 -66.0608 54.9322 173.0256 49.3655 170.3585 -71.5481 179.8367 57.997 -58.5877 57.6513 -64.1885 179.2268 -57.7822 -179.622 63.7933 -93.4171 83.6236 28.1338 -154.8256 145.3914 -37.568 177.127 -2.9658 0.0144 179.9216 -177.0959 3.0811 0.0298 -179.7933 -0.336 -179.6745 176.7074 -2.6311 -0.1116 179.8357 179.9805 -0.0722 0.0243 -179.8462 179.849 -0.0215 -179.976 0.1674 0.0769 -179.7797 -179.9812 -0.1245 -0.1113 179.7454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2395.7504046807 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= 1.09D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 Berny optimization. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00288 0.00339 0.00383 0.00432 0.00471 0.00494 0.00802 0.01134 0.01454 0.01563 0.01610 0.01913 0.02194 0.02220 0.02227 0.02249 0.02259 0.02267 0.02272 0.02275 0.02282 0.02409 0.02524 0.02723 0.02963 0.03521 0.03671 0.03903 0.04228 0.04420 0.04659 0.04792 0.04889 0.05154 0.05401 0.05496 0.05562 0.05705 0.05715 0.05792 0.05848 0.05910 0.05978 0.06371 0.07951 0.08179 0.08811 0.08970 0.09135 0.09231 0.10729 0.11102 0.12065 0.12611 0.12734 0.14051 0.14978 0.15464 0.15790 0.15943 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16012 0.16024 0.16074 0.16091 0.16203 0.16352 0.17922 0.19163 0.21588 0.21968 0.21998 0.22020 0.23277 0.23427 0.24072 0.24304 0.24847 0.24998 0.25343 0.26430 0.27030 0.28361 0.29082 0.29600 0.29805 0.29970 0.30363 0.31146 0.31652 0.31934 0.32592 0.33892 0.34300 0.34369 0.34461 0.34464 0.34524 0.34652 0.34707 0.34759 0.34766 0.34781 0.34806 0.34830 0.34994 0.35036 0.35292 0.35394 0.35573 0.35623 0.35813 0.35815 0.36129 0.36334 0.36431 0.36572 0.40953 0.41497 0.41633 0.43112 0.43231 0.45262 0.46855 0.47444 0.47568 0.47905 0.48781 0.51539 0.54236 0.60616 0.64429 0.82634 0.96277 -2.45447041e-08 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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1.93488 1.88817 1.89566 1.89876 1.94060 1.87760 1.96415 1.89015 1.91185 1.87666 1.95004 1.93139 1.92345 1.89839 1.89328 1.86483 2.19083 2.05511 2.03710 1.94809 1.91167 1.89943 1.91861 1.91222 1.87215 2.11706 2.10078 2.06426 1.83712 2.12823 2.31747 1.94534 2.12595 2.21176 2.11779 2.08780 2.07760 2.11853 2.08638 2.07828 1.92891 2.12629 2.22796 2.07253 2.10647 2.10418 2.07202 2.10686 2.10430 2.08156 2.08039 2.12123 0.36833 -1.74215 2.41851 -0.62708 -2.71847 1.47092 0.02971 2.10852 -1.96880 -3.08196 -1.00316 1.20271 -0.36999 1.64955 -2.40045 2.73766 -1.52598 0.70720 0.03036 -3.13024 -3.07478 0.04781 -1.75165 1.40742 1.26007 -1.86405 3.04206 -0.07427 0.01255 -3.10378 -3.05111 0.10696 -0.01670 3.14137 0.01334 3.13746 -0.00503 3.12945 1.23926 -0.89406 -2.88695 -0.76106 -2.89437 1.39592 -2.96582 1.18405 -0.80885 1.10109 -0.98398 -3.09660 3.05156 0.96649 -1.14613 -1.01033 -3.09540 1.07517 0.58211 2.63057 -1.51641 -1.43810 0.61036 2.74656 2.68951 -1.54522 0.59098 -3.05764 1.14419 -0.97148 -1.16915 3.03267 0.91700 0.96085 -1.12051 3.04700 0.72853 2.79544 -1.42374 -1.19385 0.87306 2.93706 2.94912 -1.26715 0.79685 3.02084 -1.14415 0.91461 -1.17226 0.94593 3.00469 0.87252 2.99071 -1.23372 -3.08876 1.06552 -0.97619 1.05724 -1.07167 -3.11338 -0.96503 -3.09394 1.14754 -1.68135 1.40948 0.44355 -2.74880 2.49672 -0.69563 3.09443 -0.04882 0.00256 -3.14069 -3.09501 0.04683 -0.00267 3.13918 -0.00482 -3.13878 3.10756 -0.02640 -0.00214 3.13839 3.14110 -0.00155 0.00233 -3.13759 -3.13951 0.00376 3.14099 0.00178 0.00045 -3.13875 -3.14109 -0.00188 -0.00116 3.13804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001333 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.213211e-08 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 1.7714 1.4336 1.4286 1.229 1.5065 1.5068 1.3368 1.4463 1.3843 1.3663 1.3164 1.385 1.5402 1.5236 1.5337 1.5329 1.5287 1.0894 1.0934 1.5293 1.0943 1.0904 1.0922 1.0908 1.0897 1.0929 1.0895 1.0916 1.0913 1.0936 1.0893 1.539 1.0934 1.0944 1.509 1.0942 1.095 1.3987 1.4005 1.367 1.0763 1.0787 1.3951 1.0849 1.3932 1.0851 1.0784 1.3899 1.0828 1.3913 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 24 109.5739 110.694 119.4304 129.8483 127.9351 124.4468 107.289 105.4649 102.8317 110.4452 107.2128 113.0715 111.3375 111.4556 98.781 110.4418 115.2134 110.3921 109.3684 111.8752 105.4257 108.1904 110.993 111.8682 110.946 109.3425 116.4064 105.3777 108.3355 110.0368 109.2939 106.9499 108.936 109.9207 110.7647 109.079 108.6833 109.424 109.0395 111.2752 110.8607 108.1843 108.6135 108.7915 111.188 107.5789 112.5367 108.2977 109.5415 107.5248 111.7291 110.6592 110.2062 108.7693 108.4779 106.8473 125.5255 117.7495 116.7164 111.6174 109.5303 108.8296 109.928 109.5626 107.2663 121.299 120.3659 118.2733 105.2597 121.9385 132.7815 111.4603 121.8073 126.7248 121.3405 119.6217 119.0377 121.3828 119.5403 119.0769 110.5182 121.8269 127.6533 118.7471 120.6923 120.5606 118.7179 120.7144 120.5676 119.2644 119.1972 121.5382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21.1092 -99.8114 138.5765 -35.9355 -155.7629 84.2693 1.6998 120.8056 -112.8078 -176.5838 -57.478 68.9086 -21.2002 94.5117 -137.5367 156.8526 -87.4356 40.516 1.743 -179.3514 -176.1654 2.7402 -100.3662 80.6402 72.1924 -106.8012 174.3 -4.2565 0.7223 -177.8342 -174.8087 6.1264 -0.95 179.9852 0.7505 179.759 -0.2726 179.3099 70.9974 -51.2315 -165.4161 -43.611 -165.8399 79.9754 -169.9347 67.8364 -46.3483 63.0885 -56.377 -177.4214 174.843 55.3774 -65.667 -57.8871 -177.3527 61.603 33.3571 150.7246 -86.8786 -82.3931 34.9745 157.3712 154.1011 -88.5314 33.8653 -175.1907 65.557 -55.6626 -66.9887 173.759 52.5394 55.0517 -64.2006 174.5798 41.7407 160.1662 -81.5753 -68.4031 50.0224 168.2809 168.9716 -72.6028 45.6556 173.0699 -65.5681 52.3902 -67.1789 54.1831 172.1414 49.9798 171.3418 -70.6999 -176.9777 61.0457 -55.9356 60.5725 -61.4041 -178.3854 -55.2954 -177.2721 65.7466 -96.3331 80.7585 25.4141 -157.4943 143.0524 -39.856 177.2976 -2.7969 0.1469 -179.9476 -177.3314 2.6829 -0.1531 179.8612 -0.288 -179.84 178.0428 -1.5091 -0.1223 179.817 179.9717 -0.089 0.1342 -179.7699 -179.8801 0.2158 179.9651 0.102 0.0258 -179.8373 -179.9711 -0.1079 -0.0668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0621494724 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 9.229270 0.000000 9.305871 4.134537 0.000000 9.011402 2.268548 2.268329 0.000000 9.374311 4.598605 2.269794 2.348489 0.000000 9.457569 6.576603 4.157886 4.416174 2.200390 0.000000 9.160346 1.412026 2.801266 1.489290 3.736038 5.844306 0.000000 9.055534 2.333095 3.667235 1.484789 2.911153 4.571142 2.449648 0.000000 8.672652 1.408338 4.473254 2.283960 4.271894 5.954611 2.308054 1.526381 0.000000 8.190000 2.421573 2.955932 2.525627 4.386691 6.326993 1.533860 3.576478 3.217878 0.000000 10.577610 2.363623 3.116605 2.492245 4.355548 6.555664 1.520817 3.487166 3.504120 2.512146 0.000000 10.530180 3.059870 4.446628 2.489957 3.466078 5.019116 3.309413 1.525394 2.502866 4.716400 3.789447 0.000000 8.285090 3.625143 4.279380 2.542918 2.917531 3.865281 3.705613 1.521727 2.480713 4.473292 4.893056 2.513702 0.000000 6.688438 3.080271 3.576876 3.023880 4.544328 6.123472 2.601016 3.729389 3.292191 1.522580 3.913559 5.147630 4.130433 0.000000 9.137501 3.535044 1.215084 1.333004 1.430692 3.565160 2.443415 2.546778 3.575335 3.039765 3.073677 3.348092 3.124942 3.480126 0.000000 6.019704 4.494563 4.377805 4.421971 5.628034 7.003112 3.931981 5.233797 4.795830 2.522212 5.021671 6.657607 5.500265 1.530197 4.603698 0.000000 4.519640 5.475447 5.422410 5.338939 6.269365 7.266361 5.101654 5.891814 5.448396 3.855252 6.349199 7.398444 5.793829 2.504339 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2.164725 4.073507 4.362061 2.796620 1.089655 4.362855 5.351026 4.175535 2.898424 5.113478 6.459006 4.804932 5.347605 7.508017 6.904633 6.095033 8.753327 8.234824 9.053857 5.125498 4.956311 3.201796 2.469982 1.772781 1.779778 0.000000 10.800249 3.628524 5.502039 3.435655 4.373323 5.658666 4.180497 2.153450 2.801435 5.541674 4.715543 1.092890 2.729024 5.819236 4.359306 7.353838 7.962939 4.253395 5.258255 8.572959 8.209954 5.091442 9.350016 9.014130 9.540006 2.497391 3.649355 6.059375 6.206593 5.445670 4.092805 5.396430 0.000000 10.918832 3.958276 4.343806 2.804049 3.081943 4.500967 3.881291 2.179192 3.473320 5.260155 4.169776 1.089492 2.833501 5.689377 3.261284 7.158254 7.865565 2.682428 4.170448 8.728639 7.932496 3.706825 9.560900 8.831526 9.591292 3.677547 4.307438 5.975569 5.637067 5.123356 3.541346 4.525282 1.767646 0.000000 11.191731 2.771843 4.594149 2.720592 4.150997 5.959889 3.081076 2.175603 2.712138 4.604975 3.158672 1.091606 3.484317 5.321752 3.679649 6.822817 7.731836 4.143140 5.336443 8.472416 8.106802 5.322858 9.457758 9.127242 9.740333 2.730304 3.775988 5.039001 5.136576 3.879813 2.378437 3.859268 1.774143 1.773359 0.000000 7.189616 3.878944 4.131757 2.720874 2.977674 3.760403 3.797232 2.175730 2.821119 4.193274 5.136435 3.481666 1.091297 3.497277 3.111594 4.736673 4.823101 3.866076 2.941297 5.523532 4.722505 4.235422 6.071176 5.344539 5.974707 3.526045 2.492304 5.043844 4.779135 5.924699 5.299069 5.483651 3.773462 3.770434 4.323116 0.000000 8.395512 3.987393 5.368707 3.445792 3.998182 4.723333 4.414790 2.131335 2.616829 5.203931 5.601369 2.851171 1.093554 4.760098 4.197356 6.137420 6.286483 4.412273 4.233704 6.765624 6.351664 4.811026 7.272312 6.884486 7.314418 2.747662 2.605505 5.871039 5.951146 6.341248 5.461442 6.173791 2.615368 3.322428 3.791305 1.770912 0.000000 8.748529 4.513499 4.436088 3.027713 2.552961 3.076147 4.412133 2.190860 3.461623 5.255601 5.403423 2.715171 1.089262 4.953015 3.248794 6.278198 6.506347 2.769113 2.770224 7.288690 6.295725 3.050440 7.827453 6.901960 7.635309 3.898854 3.644364 6.141267 5.717280 6.345132 5.238543 5.694357 2.912407 2.585654 3.761751 1.781191 1.760600 0.000000 6.595624 2.929541 4.360772 3.339005 4.980295 6.451564 2.922690 3.663456 2.908416 2.171154 4.345573 5.094588 3.989697 1.093375 4.035473 2.155639 2.756638 6.204148 5.227845 3.231753 3.661948 6.964585 4.361228 4.691197 4.961035 3.782750 2.150501 2.473126 3.060179 4.556375 5.041715 4.820409 5.577979 5.782851 5.288442 3.380312 4.365839 4.945560 0.000000 6.517722 3.487365 2.992822 2.613684 3.559451 4.933594 2.819242 3.342962 3.372662 2.166175 4.177486 4.808103 3.460431 1.094357 2.751360 2.152595 2.710993 4.898333 3.654359 3.775809 2.975416 5.556019 4.758067 4.143999 4.887974 4.428572 2.878542 3.067848 2.560658 4.718671 4.874260 4.309716 5.483296 5.187588 5.163665 2.697979 4.205448 4.138703 1.756889 0.000000 6.542375 4.709257 5.035212 5.031016 6.427416 7.881307 4.268398 5.844224 5.198816 2.787211 5.233731 7.201000 6.271007 2.165987 5.312360 1.094150 2.144701 7.754627 6.582071 2.658976 3.394498 8.516946 4.042199 4.563622 4.798631 6.080309 4.602851 2.650531 3.011497 5.136711 6.219983 5.382262 7.848155 7.779771 7.214961 5.555188 6.790808 7.099378 2.491038 3.057556 0.000000 6.532534 5.047216 3.869859 4.556550 5.388652 6.701623 4.158489 5.637429 5.461897 2.736295 5.040382 6.982606 5.954645 2.157594 4.389502 1.094972 2.140690 6.740014 5.420292 3.351941 2.699200 7.404806 4.529153 4.063666 4.789964 6.493201 4.986886 3.163263 2.435134 5.222059 6.035381 4.868807 7.769033 7.328505 7.095819 5.183718 6.700188 6.568308 3.054029 2.506358 1.762762 0.000000 11.107118 5.298274 3.581061 3.356886 2.156572 3.320986 4.604625 3.593357 5.059337 5.693112 4.669812 3.185996 3.924646 6.134564 2.852826 7.367664 8.069841 1.076267 3.238119 9.180203 7.850519 2.241793 9.990857 8.770754 9.787692 5.586188 5.701689 6.599089 5.659803 5.749775 4.264606 4.485604 3.976231 2.231212 3.617888 4.491309 4.769496 3.303804 6.582728 5.436376 8.141362 7.222037 0.000000 7.130978 5.593485 3.165955 3.583082 2.141004 2.143504 4.754536 4.092858 5.087683 4.746243 5.755361 5.158325 3.468090 4.129340 2.768959 4.799672 4.836187 3.242721 1.078684 5.989070 4.110491 3.204647 6.478922 4.775686 5.936325 6.009334 4.872951 5.818907 4.695265 6.661686 6.115741 5.544812 5.813298 4.928117 5.874895 2.837274 4.423993 3.282740 4.692629 3.049913 5.860501 4.662790 4.216186 0.000000 4.877333 5.942253 6.887342 6.445432 7.708857 8.761906 5.935471 6.797165 5.961186 4.717203 7.171535 8.257042 6.807913 3.553705 6.870535 2.741329 2.152511 9.037641 7.577199 1.084892 3.389465 9.584622 2.143027 3.873754 3.377208 6.642754 5.032141 4.602164 5.222323 7.119148 8.019617 7.500203 8.647208 8.933255 8.462603 5.960069 7.028453 7.716011 3.192603 4.169310 2.442297 3.666570 9.564012 6.724844 0.000000 4.876401 6.243829 4.443197 5.122910 5.009285 5.470285 5.435678 5.898330 6.091743 4.437378 6.572367 7.329012 5.565740 3.288857 4.667105 2.722458 2.153435 6.344696 4.401447 3.388784 1.085060 6.544896 3.873045 2.141912 3.377188 7.108782 5.442093 5.186079 4.300058 7.066209 7.368346 6.378752 7.990958 7.488514 7.794172 4.565754 6.298894 5.951781 3.933150 2.777965 3.728606 2.525701 7.141257 3.366013 4.290397 0.000000 10.934048 7.443846 5.301376 5.344325 3.241216 2.157900 6.803255 5.305352 6.824594 7.615597 7.205017 5.171588 4.785636 7.583416 4.625748 8.636784 8.918102 2.198360 3.175804 10.007467 8.296704 1.078409 10.495845 8.861334 9.952869 7.329760 7.172749 8.642863 7.568462 8.296296 6.929936 6.972832 5.596909 4.233626 5.948801 5.135876 5.490369 3.764258 7.999573 6.622856 9.594039 8.476000 2.757617 4.194315 10.624611 7.545731 0.000000 2.872561 7.889502 8.533604 8.098670 8.910342 9.423832 7.928581 8.227128 7.549062 6.843010 9.297064 9.726754 7.798941 5.445359 8.402617 4.692491 3.417020 10.204709 8.433852 2.158942 3.870847 10.457405 1.082848 3.406810 2.152912 8.145652 6.490737 6.923020 7.318725 9.389453 10.069864 9.597162 9.972148 10.330268 10.144761 6.835852 7.872987 8.596001 5.042036 5.675212 4.735748 5.464426 10.903092 7.477794 2.474462 4.955879 11.420325 0.000000 2.872434 8.120275 6.714107 7.090264 6.708835 6.472244 7.561493 7.501454 7.653968 6.653031 8.842490 8.952116 6.741423 5.276461 6.718792 4.681363 3.417767 7.915187 5.747170 3.871704 2.157465 7.762347 3.406624 1.082822 2.154172 8.531992 6.815387 7.324990 6.690538 9.349424 9.558765 8.747149 9.409130 9.108603 9.594217 5.660782 7.229765 7.053830 5.542343 4.746651 5.511520 4.772547 8.851247 4.687300 4.956559 2.473671 8.625282 4.298695 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982970 0.1094947 0.0936986 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= 716 716 716 716 716 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 2385.8550409418 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 -0.0619774911 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 2384.7922794402 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 -0.0621968929 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 2391.1378132451 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 -0.0623224316 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 2388.6535341510 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 -0.0621710688 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 2390.5957745087 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 -0.0623075070 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 2390.7746004903 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 -0.0622818804 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 2391.3596435422 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 -0.0623018097 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 2391.6852542793 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 -0.0623147780 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 2391.9519112308 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 -0.0623283838 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 2392.0950161578 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 -0.0623412404 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 2392.6042562927 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 -0.0623761076 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 2392.2094566242 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 -0.0623602847 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 2392.2538778104 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 -0.0623637370 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 2392.2997987923 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 -0.0623674647 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= 1.13D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04529218281 -1513.32056597976 -0.275273796954 -1513.69684038284 -0.376274403081 -1513.39256739815 0.304272984692 -1513.74169852486 -0.349131126713 -1513.76838992219 -0.026691397327 -1513.76869348291 -0.000303560722 -1513.76870120390 -0.000007720990 -1513.76870320542 -0.000002001516 -1513.76870331084 -0.000000105419 -1513.76870332168 -0.000000010849 -1513.76870332298 -0.000000001297 -1513.76870332308 -0.000000000094 -1513.76870332288 0.000000000197 -1513.76870332304 -0.000000000164 -1513.76870332297 0.000000000068 -1513.76870332 16 1.508742895497e+03 -8.335684383010e+03 2.917473072028e+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. 1.17037956e+00 -2.11384320e+00 1.61968037e+00 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 -0.012670665 -0.000718545 -0.009140304 0.007989122 0.013791582 -0.001309465 -0.005017188 0.003485962 0.020002737 -0.000715889 -0.003507491 0.002968496 0.000757794 0.001720047 -0.000024653 -0.009042162 -0.011866372 -0.005021955 -0.000820213 0.001764481 0.011838749 0.000409504 -0.001571991 -0.007523392 -0.003933258 -0.000545031 -0.013921390 -0.001917848 0.002720931 0.002975514 0.005079870 -0.000351571 0.003668043 0.006447884 -0.002551992 -0.000592349 -0.004528478 -0.002892939 -0.004141914 -0.000036420 -0.002120495 -0.002484139 0.003320701 0.001247025 -0.010759807 -0.000289332 0.001583776 0.002950292 0.001393474 0.000538475 0.002435043 0.010705132 -0.002704484 0.001122237 -0.014177631 0.010274803 0.002500202 0.002363447 0.004238287 -0.000171825 0.000863045 -0.004273155 0.002605219 0.009124862 -0.010428666 -0.002242819 -0.000719127 0.004553454 -0.002553577 -0.002197005 -0.004636404 0.000394275 0.006448062 0.000385718 0.004544364 0.001002883 -0.000005963 0.000861713 0.000114925 0.000014786 0.001832765 0.001548784 0.000457523 -0.000981235 0.000256091 -0.001826716 0.000171694 -0.000903678 0.001870624 -0.001021251 -0.000267774 -0.000798176 -0.002337020 -0.002085375 -0.001695222 0.000705262 -0.000837103 0.000700207 -0.002006074 -0.001056727 -0.000722610 0.001062403 -0.000390625 0.001764352 0.001629248 -0.000346689 0.000324267 0.002046911 0.001220530 0.001093094 -0.001483991 0.000769893 -0.001021595 0.001449167 0.000513877 0.000658586 -0.000581170 0.001022405 -0.001034115 0.000269112 0.000253681 0.001439898 -0.000093378 -0.000116919 -0.001237743 0.000813642 -0.000392946 0.001045653 -0.000176874 0.000730260 0.001176128 0.000180262 0.000908082 0.000916192 0.000231195 0.000783308 -0.000717226 0.000667994 0.000313085 -0.000457097 -0.000127384 -0.000850279 0.000590530 -0.000834922 -0.001027374 -0.000670778 -0.000395648 0.020002737 0.004372908 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77245283211 -1513.77247038093 -0.000017548816 -1513.77247054489 -0.000000163962 -1513.77247055124 -0.000000006352 -1513.77247055647 -0.000000005227 -1513.77247055723 -0.000000000763 -1513.77247055699 0.000000000244 -1513.77247055708 -0.000000000096 -1513.77247055707 0.000000000010 -1513.77247056 9 1.508081807899e+03 -8.328325485318e+03 2.914222142137e+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) PT202168.600S Thu Dec 2 09:51:36 2021 1.57204245e+00 -2.14427064e+00 1.65122805e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7724706 2.672E-9 5.916E-6 1.7373136,-3.645737,1.9084233,-6.5686653,-9.4701203,3.187354 C01 [X(C19H24Cl1N3O2)] 2.5601162 1.5148171 -0.9730892 0.000003034 0.000000426 -0.000003520 -0.000007776 -0.000005567 0.000003856 0.000003293 -0.000003488 0.000001126 0.000010852 0.000012517 -0.000010116 0.000007492 -0.000003841 0.000000729 0.000005612 0.000006198 -0.000032186 0.000003859 -0.000001574 0.000000099 0.000000966 -0.000005311 0.000002341 0.000006364 -0.000003067 0.000006720 -0.000003045 0.000003630 0.000000204 -0.000000646 0.000003534 -0.000004748 -0.000005085 -0.000003584 0.000000482 0.000001132 -0.000001411 0.000001637 -0.000002095 0.000007066 0.000000208 -0.000015564 -0.000004542 0.000008256 0.000002407 0.000001302 -0.000007419 0.000001892 -0.000000617 -0.000001323 0.000006903 0.000004185 -0.000006072 -0.000016961 0.000004975 0.000026771 -0.000000038 0.000002741 -0.000005432 0.000000060 -0.000001083 -0.000001821 -0.000005821 -0.000015065 0.000027542 0.000005970 0.000000997 -0.000001043 0.000003401 0.000002253 -0.000000940 -0.000007589 -0.000001720 -0.000008999 0.000002161 -0.000002052 -0.000000600 0.000002400 0.000002724 -0.000004101 -0.000001657 0.000002305 0.000000929 -0.000001568 0.000001309 -0.000000699 -0.000000025 0.000002292 0.000001111 0.000001775 -0.000001413 0.000000386 -0.000002545 0.000000748 0.000000451 0.000001915 -0.000001542 0.000001516 0.000001228 -0.000003154 0.000005601 0.000002616 0.000000719 0.000005879 -0.000000693 -0.000000903 0.000001436 0.000002207 -0.000001272 -0.000000691 -0.000000039 -0.000001556 0.000002489 -0.000000827 -0.000003270 -0.000002013 -0.000002603 0.000000833 0.000001121 -0.000000475 0.000002661 -0.000002743 -0.000001319 0.000001075 -0.000000461 -0.000001899 0.000000221 0.000000778 -0.000000712 -0.000000617 0.000001205 0.000000365 0.000001046 -0.000004710 -0.000001653 0.000001054 -0.000001981 0.000001014 -0.000000656 0.000006446 0.000001572 0.000000977 -0.000005441 0.000000143 -0.000000486 -0.000002258 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-DEPAZ08 PAULAPLA Optimization oxpoconazole CONF381 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 CONF381 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/CONF381/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 1.7714 1.4336 1.4286 1.229 1.5065 1.5068 1.3368 1.4463 1.3843 1.3663 1.3164 1.385 1.5402 1.5236 1.5337 1.5329 1.5287 1.0894 1.0934 1.5293 1.0943 1.0904 1.0922 1.0908 1.0897 1.0929 1.0895 1.0916 1.0913 1.0936 1.0893 1.539 1.0934 1.0944 1.509 1.0942 1.095 1.3987 1.4005 1.367 1.0763 1.0787 1.3951 1.0849 1.3932 1.0851 1.0784 1.3899 1.0828 1.3913 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 24 109.5739 110.694 119.4304 129.8483 127.9351 124.4468 107.289 105.4649 102.8317 110.4452 107.2128 113.0715 111.3375 111.4556 98.781 110.4418 115.2134 110.3921 109.3684 111.8752 105.4257 108.1904 110.993 111.8682 110.946 109.3425 116.4064 105.3777 108.3355 110.0368 109.2939 106.9499 108.936 109.9207 110.7647 109.079 108.6833 109.424 109.0395 111.2752 110.8607 108.1843 108.6135 108.7915 111.188 107.5789 112.5367 108.2977 109.5415 107.5248 111.7291 110.6592 110.2062 108.7693 108.4779 106.8473 125.5255 117.7495 116.7164 111.6174 109.5303 108.8296 109.928 109.5626 107.2663 121.299 120.3659 118.2733 105.2597 121.9385 132.7815 111.4603 121.8073 126.7248 121.3405 119.6217 119.0377 121.3828 119.5403 119.0769 110.5182 121.8269 127.6533 118.7471 120.6923 120.5606 118.7179 120.7144 120.5676 119.2644 119.1972 121.5382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 21.1092 -99.8114 138.5765 -35.9355 -155.7629 84.2693 1.6998 120.8056 -112.8078 -176.5838 -57.478 68.9086 -21.2002 94.5117 -137.5367 156.8526 -87.4356 40.516 1.743 -179.3514 -176.1654 2.7402 -100.3662 80.6402 72.1924 -106.8012 174.3 -4.2565 0.7223 -177.8342 -174.8087 6.1264 -0.95 179.9852 0.7505 179.759 -0.2726 179.3099 70.9974 -51.2315 -165.4161 -43.611 -165.8399 79.9754 -169.9347 67.8364 -46.3483 63.0885 -56.377 -177.4214 174.843 55.3774 -65.667 -57.8871 -177.3527 61.603 33.3571 150.7246 -86.8786 -82.3931 34.9745 157.3712 154.1011 -88.5314 33.8653 -175.1907 65.557 -55.6626 -66.9887 173.759 52.5394 55.0517 -64.2006 174.5798 41.7407 160.1662 -81.5753 -68.4031 50.0224 168.2809 168.9716 -72.6028 45.6556 173.0699 -65.5681 52.3902 -67.1789 54.1831 172.1414 49.9798 171.3418 -70.6999 -176.9777 61.0457 -55.9356 60.5725 -61.4041 -178.3854 -55.2954 -177.2721 65.7466 -96.3331 80.7585 25.4141 -157.4943 143.0524 -39.856 177.2976 -2.7969 0.1469 -179.9476 -177.3314 2.6829 -0.1531 179.8612 -0.288 -179.84 178.0428 -1.5091 -0.1223 179.817 179.9717 -0.089 0.1342 -179.7699 -179.8801 0.2158 179.9651 0.102 0.0258 -179.8373 -179.9711 -0.1079 -0.0668 179.7963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00134 0.00181 0.00258 0.00305 0.00325 0.00445 0.00504 0.00716 0.00760 0.01027 0.01179 0.01546 0.01568 0.01720 0.01740 0.02003 0.02050 0.02232 0.02550 0.02581 0.02635 0.02725 0.02873 0.02893 0.03318 0.03711 0.03808 0.03887 0.03981 0.04284 0.04319 0.04403 0.04433 0.04484 0.04492 0.04517 0.04641 0.04742 0.04810 0.04988 0.05320 0.05425 0.06181 0.06689 0.06870 0.07086 0.07590 0.07730 0.08115 0.08944 0.09400 0.09871 0.10046 0.10167 0.10675 0.11154 0.11436 0.11815 0.11909 0.11962 0.12069 0.12170 0.12396 0.12489 0.12533 0.13663 0.13958 0.14318 0.14650 0.14969 0.15057 0.15336 0.15564 0.15955 0.16189 0.16758 0.17825 0.18253 0.18626 0.19269 0.19651 0.20023 0.20154 0.21330 0.22363 0.22683 0.23553 0.24073 0.24256 0.24752 0.24827 0.26573 0.26984 0.27238 0.28190 0.28489 0.29170 0.29641 0.30752 0.31233 0.32073 0.32683 0.32701 0.32870 0.33166 0.33312 0.33380 0.33574 0.33606 0.33807 0.33893 0.34007 0.34027 0.34209 0.34316 0.34569 0.34769 0.34826 0.34897 0.35385 0.35639 0.35994 0.36014 0.36137 0.36396 0.37159 0.37318 0.37739 0.40332 0.40787 0.41610 0.43043 0.46002 0.46039 0.46145 0.50066 0.52616 0.56847 0.75208 0.79375 Angle between quadratic step and forces= 76.71 degrees. 1 2 0.00068170 0.00000029 0.00000018 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 3.34737 2.70914 2.69967 2.32248 2.84680 2.84751 2.52627 2.73306 2.61587 2.58192 2.48760 2.61728 2.91055 2.87926 2.89833 2.89683 2.88884 2.05867 2.06619 2.88987 2.06789 2.06060 2.06397 2.06123 2.05915 2.06526 2.05884 2.06284 2.06225 2.06652 2.05841 2.90826 2.06618 2.06804 2.85160 2.06764 2.06920 2.64311 2.64659 2.58327 2.03385 2.03842 2.63635 2.05015 2.63281 2.05047 2.03790 2.62661 2.04629 2.62914 2.04624 1.91242 1.93197 2.08445 2.26628 2.23289 2.17201 1.87255 1.84071 1.79475 1.92763 1.87122 1.97347 1.94321 1.94527 1.72405 1.92757 2.01085 1.92671 1.90884 1.95259 1.84003 1.88828 1.93719 1.95247 1.93637 1.90839 2.03167 1.83919 1.89081 1.92050 1.90754 1.86663 1.90129 1.91848 1.93321 1.90379 1.89688 1.90981 1.90310 1.94212 1.93488 1.88817 1.89566 1.89877 1.94060 1.87761 1.96414 1.89015 1.91186 1.87666 1.95004 1.93137 1.92346 1.89838 1.89330 1.86484 2.19083 2.05512 2.03709 1.94809 1.91167 1.89943 1.91861 1.91223 1.87215 2.11707 2.10078 2.06426 1.83713 2.12823 2.31747 1.94535 2.12594 2.21176 2.11779 2.08779 2.07760 2.11853 2.08637 2.07828 1.92891 2.12628 2.22797 2.07253 2.10648 2.10418 2.07202 2.10686 2.10430 2.08156 2.08038 2.12124 0.36843 -1.74204 2.41862 -0.62719 -2.71857 1.47078 0.02967 2.10846 -1.96887 -3.08197 -1.00318 1.20268 -0.37001 1.64954 -2.40047 2.73759 -1.52604 0.70714 0.03042 -3.13027 -3.07467 0.04783 -1.75172 1.40744 1.25999 -1.86403 3.04211 -0.07429 0.01261 -3.10379 -3.05099 0.10693 -0.01658 3.14133 0.01310 3.13739 -0.00476 3.12955 1.23914 -0.89416 -2.88706 -0.76116 -2.89445 1.39583 -2.96592 1.18397 -0.80893 1.10110 -0.98396 -3.09659 3.05159 0.96652 -1.14611 -1.01032 -3.09539 1.07517 0.58219 2.63064 -1.51632 -1.43803 0.61042 2.74665 2.68957 -1.54516 0.59106 -3.05766 1.14419 -0.97150 -1.16917 3.03267 0.91699 0.96083 -1.12051 3.04699 0.72851 2.79543 -1.42376 -1.19386 0.87306 2.93706 2.94911 -1.26716 0.79684 3.02064 -1.14438 0.91438 -1.17249 0.94567 3.00443 0.87231 2.99048 -1.23395 -3.08884 1.06545 -0.97626 1.05719 -1.07170 -3.11341 -0.96509 -3.09398 1.14750 -1.68133 1.40950 0.44356 -2.74879 2.49674 -0.69562 3.09443 -0.04881 0.00256 -3.14068 -3.09502 0.04683 -0.00267 3.13917 -0.00503 -3.13880 3.10743 -0.02634 -0.00213 3.13840 3.14110 -0.00155 0.00234 -3.13758 -3.13950 0.00377 3.14098 0.00178 0.00045 -3.13875 -3.14109 -0.00188 -0.00117 3.13804 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -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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-0.00188 -0.00116 3.13805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.003716 0.000682 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.979806e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2392.2997987923 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 -0.0623674647 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.408781 0.000000 9.065499 4.164351 0.000000 8.951334 2.298683 2.281877 0.000000 9.013482 4.650983 2.292894 2.370090 0.000000 8.847104 6.625860 4.203607 4.445401 2.217127 0.000000 9.219019 1.433613 2.808778 1.506459 3.770714 5.882883 0.000000 9.066241 2.357724 3.707707 1.506835 2.956235 4.615660 2.478768 0.000000 8.831234 1.428606 4.506243 2.308355 4.308172 5.979704 2.338473 1.533733 0.000000 8.256658 2.443365 2.950001 2.541679 4.394425 6.328057 1.540195 3.608831 3.249660 0.000000 10.628257 2.381069 3.128452 2.502245 4.402507 6.618038 1.523637 3.503923 3.528769 2.531881 0.000000 10.554290 3.070710 4.473235 2.496781 3.539151 5.121825 3.316043 1.532934 2.518071 4.731389 3.770516 0.000000 8.243211 3.661901 4.320814 2.563211 2.927629 3.863584 3.743379 1.528708 2.498886 4.517772 4.916928 2.536351 0.000000 6.749758 3.144302 3.474879 2.991288 4.435617 5.984707 2.608797 3.741701 3.351521 1.529252 3.927713 5.156879 4.144997 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2.049246 5.504853 3.251651 5.133818 6.696872 3.240856 2.187196 1.089402 4.229046 4.193157 2.612463 3.002103 4.363174 4.550265 5.827811 6.449491 5.647633 5.881069 6.792361 7.052983 6.563128 7.658209 7.891768 8.153035 0.000000 7.805259 2.087003 4.745275 2.781579 4.574798 6.038928 2.807850 2.178713 1.093379 3.212982 4.211374 3.444014 2.567016 2.833210 3.911310 4.237830 4.704223 5.468062 5.038195 5.069225 5.302480 6.260539 5.929708 6.131549 6.395581 1.780817 0.000000 8.666097 2.564566 3.947043 3.424891 5.445191 7.406803 2.112704 4.312595 3.617257 1.094278 2.774222 5.325838 5.320530 2.163970 4.071303 2.842712 4.236869 6.537540 6.133949 4.900717 5.218487 7.614088 6.252004 6.505231 6.925640 4.436201 3.579443 0.000000 8.550631 3.354175 2.449114 2.934517 4.357209 6.276721 2.148926 4.262306 4.187148 1.090424 2.648042 5.287299 5.135044 2.151648 2.978362 2.694238 4.102346 5.504921 4.999193 5.178677 4.681237 6.527496 6.454866 6.057537 6.805571 5.188526 4.209525 1.755621 0.000000 10.970352 2.638663 4.012605 3.436614 5.452178 7.660897 2.143467 4.323757 4.002712 2.740126 1.092208 4.603747 5.754103 4.225683 4.096709 5.184464 6.590375 6.103035 6.569019 7.376522 7.349432 7.410119 8.691758 8.667077 9.248537 4.559985 4.615063 2.537752 2.898364 0.000000 11.341515 2.598432 3.673112 2.712147 4.474963 6.653714 2.154927 3.369709 3.557456 3.476818 1.090754 3.182118 4.856000 4.746733 3.389911 5.996585 7.243342 4.800832 5.755356 8.118993 7.767182 6.153517 9.319316 9.009967 9.700781 4.009822 4.446669 3.733194 3.680956 1.778058 0.000000 10.752138 3.339088 2.559591 2.805554 4.199081 6.380437 2.164725 4.073507 4.362061 2.796620 1.089655 4.362855 5.351026 4.175535 2.898424 5.113478 6.459006 4.804932 5.347605 7.508017 6.904633 6.095033 8.753327 8.234824 9.053857 5.125498 4.956311 3.201796 2.469982 1.772781 1.779778 0.000000 10.800249 3.628524 5.502039 3.435655 4.373323 5.658666 4.180497 2.153450 2.801435 5.541674 4.715543 1.092890 2.729024 5.819236 4.359306 7.353838 7.962939 4.253395 5.258255 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3.060179 4.556375 5.041715 4.820409 5.577979 5.782851 5.288442 3.380312 4.365839 4.945560 0.000000 6.517722 3.487365 2.992822 2.613684 3.559451 4.933594 2.819242 3.342962 3.372662 2.166175 4.177486 4.808103 3.460431 1.094357 2.751360 2.152595 2.710993 4.898333 3.654359 3.775809 2.975416 5.556019 4.758067 4.143999 4.887974 4.428572 2.878542 3.067848 2.560658 4.718671 4.874260 4.309716 5.483296 5.187588 5.163665 2.697979 4.205448 4.138703 1.756889 0.000000 6.542375 4.709257 5.035212 5.031016 6.427416 7.881307 4.268398 5.844224 5.198816 2.787211 5.233731 7.201000 6.271007 2.165987 5.312360 1.094150 2.144701 7.754627 6.582071 2.658976 3.394498 8.516946 4.042199 4.563622 4.798631 6.080309 4.602851 2.650531 3.011497 5.136711 6.219983 5.382262 7.848155 7.779771 7.214961 5.555188 6.790808 7.099378 2.491038 3.057556 0.000000 6.532534 5.047216 3.869859 4.556550 5.388652 6.701623 4.158489 5.637429 5.461897 2.736295 5.040382 6.982606 5.954645 2.157594 4.389502 1.094972 2.140690 6.740014 5.420292 3.351941 2.699200 7.404806 4.529153 4.063666 4.789964 6.493201 4.986886 3.163263 2.435134 5.222059 6.035381 4.868807 7.769033 7.328505 7.095819 5.183718 6.700188 6.568308 3.054029 2.506358 1.762762 0.000000 11.107118 5.298274 3.581061 3.356886 2.156572 3.320986 4.604625 3.593357 5.059337 5.693112 4.669812 3.185996 3.924646 6.134564 2.852826 7.367664 8.069841 1.076267 3.238119 9.180203 7.850519 2.241793 9.990857 8.770754 9.787692 5.586188 5.701689 6.599089 5.659803 5.749775 4.264606 4.485604 3.976231 2.231212 3.617888 4.491309 4.769496 3.303804 6.582728 5.436376 8.141362 7.222037 0.000000 7.130978 5.593485 3.165955 3.583082 2.141004 2.143504 4.754536 4.092858 5.087683 4.746243 5.755361 5.158325 3.468090 4.129340 2.768959 4.799672 4.836187 3.242721 1.078684 5.989070 4.110491 3.204647 6.478922 4.775686 5.936325 6.009334 4.872951 5.818907 4.695265 6.661686 6.115741 5.544812 5.813298 4.928117 5.874895 2.837274 4.423993 3.282740 4.692629 3.049913 5.860501 4.662790 4.216186 0.000000 4.877333 5.942253 6.887342 6.445432 7.708857 8.761906 5.935471 6.797165 5.961186 4.717203 7.171535 8.257042 6.807913 3.553705 6.870535 2.741329 2.152511 9.037641 7.577199 1.084892 3.389465 9.584622 2.143027 3.873754 3.377208 6.642754 5.032141 4.602164 5.222323 7.119148 8.019617 7.500203 8.647208 8.933255 8.462603 5.960069 7.028453 7.716011 3.192603 4.169310 2.442297 3.666570 9.564012 6.724844 0.000000 4.876401 6.243829 4.443197 5.122910 5.009285 5.470285 5.435678 5.898330 6.091743 4.437378 6.572367 7.329012 5.565740 3.288857 4.667105 2.722458 2.153435 6.344696 4.401447 3.388784 1.085060 6.544896 3.873045 2.141912 3.377188 7.108782 5.442093 5.186079 4.300058 7.066209 7.368346 6.378752 7.990958 7.488514 7.794172 4.565754 6.298894 5.951781 3.933150 2.777965 3.728606 2.525701 7.141257 3.366013 4.290397 0.000000 10.934048 7.443846 5.301376 5.344325 3.241216 2.157900 6.803255 5.305352 6.824594 7.615597 7.205017 5.171588 4.785636 7.583416 4.625748 8.636784 8.918102 2.198360 3.175804 10.007467 8.296704 1.078409 10.495845 8.861334 9.952869 7.329760 7.172749 8.642863 7.568462 8.296296 6.929936 6.972832 5.596909 4.233626 5.948801 5.135876 5.490369 3.764258 7.999573 6.622856 9.594039 8.476000 2.757617 4.194315 10.624611 7.545731 0.000000 2.872561 7.889502 8.533604 8.098670 8.910342 9.423832 7.928581 8.227128 7.549062 6.843010 9.297064 9.726754 7.798941 5.445359 8.402617 4.692491 3.417020 10.204709 8.433852 2.158942 3.870847 10.457405 1.082848 3.406810 2.152912 8.145652 6.490737 6.923020 7.318725 9.389453 10.069864 9.597162 9.972148 10.330268 10.144761 6.835852 7.872987 8.596001 5.042036 5.675212 4.735748 5.464426 10.903092 7.477794 2.474462 4.955879 11.420325 0.000000 2.872434 8.120275 6.714107 7.090264 6.708835 6.472244 7.561493 7.501454 7.653968 6.653031 8.842490 8.952116 6.741423 5.276461 6.718792 4.681363 3.417767 7.915187 5.747170 3.871704 2.157465 7.762347 3.406624 1.082822 2.154172 8.531992 6.815387 7.324990 6.690538 9.349424 9.558765 8.747149 9.409130 9.108603 9.594217 5.660782 7.229765 7.053830 5.542343 4.746651 5.511520 4.772547 8.851247 4.687300 4.956559 2.473671 8.625282 4.298695 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982970 0.1094947 0.0936986 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= 1.13D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77247055684 -1513.77247056 1 1.508081808736e+03 -8.328325488772e+03 2.914222144755e+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= 790000000 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= 5.82D-14 1.00D-09 XBig12= 2.47D+02 6.03D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 4.09D+01 1.07D+00. 147 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 3.10D-01 4.55D-02. 147 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 1.56D-03 4.87D-03. 147 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 3.42D-06 1.86D-04. 126 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 6.06D-09 8.52D-06. 44 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 7.84D-12 2.85D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.12D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 908 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.345 -23.701 396.351 -27.067 -2.214 329.941 381.971 -24.038 408.222 -29.835 -5.049 341.294 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT180806.100S Thu Dec 2 11:57:19 2021 1.57204233e+00 -2.14427097e+00 1.65122804e+00 3.77344886e+02 -2.37008274e+01 3.96350540e+02 -2.70672088e+01 -2.21394416e+00 3.29940667e+02 -11.9441 -5.4803 0.0017 0.0022 0.0027 4.9255 14.3917 16.3493 23.2907 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/CONF381/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 CONF381 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 2392.2997987923 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 -0.0623674647 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.408781 0.000000 9.065499 4.164351 0.000000 8.951334 2.298683 2.281877 0.000000 9.013482 4.650983 2.292894 2.370090 0.000000 8.847104 6.625860 4.203607 4.445401 2.217127 0.000000 9.219019 1.433613 2.808778 1.506459 3.770714 5.882883 0.000000 9.066241 2.357724 3.707707 1.506835 2.956235 4.615660 2.478768 0.000000 8.831234 1.428606 4.506243 2.308355 4.308172 5.979704 2.338473 1.533733 0.000000 8.256658 2.443365 2.950001 2.541679 4.394425 6.328057 1.540195 3.608831 3.249660 0.000000 10.628257 2.381069 3.128452 2.502245 4.402507 6.618038 1.523637 3.503923 3.528769 2.531881 0.000000 10.554290 3.070710 4.473235 2.496781 3.539151 5.121825 3.316043 1.532934 2.518071 4.731389 3.770516 0.000000 8.243211 3.661901 4.320814 2.563211 2.927629 3.863584 3.743379 1.528708 2.498886 4.517772 4.916928 2.536351 0.000000 6.749758 3.144302 3.474879 2.991288 4.435617 5.984707 2.608797 3.741701 3.351521 1.529252 3.927713 5.156879 4.144997 0.000000 8.920155 3.566196 1.229001 1.336846 1.446275 3.597380 2.456767 2.576665 3.599889 3.040617 3.092990 3.374589 3.145800 3.386684 0.000000 6.070537 4.556815 4.291829 4.412219 5.528405 6.854729 3.951327 5.260486 4.855814 2.539626 5.050780 6.678989 5.529842 1.538985 4.533877 0.000000 4.562516 5.573019 5.254595 5.293415 6.057303 6.954753 5.122987 5.900534 5.535528 3.879128 6.373820 7.409906 5.788162 2.521246 5.354084 1.509000 0.000000 10.214693 5.406613 3.322106 3.254833 1.384261 2.261456 4.658169 3.510891 5.014728 5.541977 5.012192 3.511213 3.484331 5.732384 2.543512 6.887625 7.430996 0.000000 8.142846 5.564480 3.081315 3.380284 1.366295 1.316381 4.736196 3.795349 5.037762 5.049174 5.570575 4.587517 3.233074 4.695252 2.488761 5.567144 5.769387 2.215198 0.000000 4.028702 6.143018 6.528477 6.258392 7.209568 8.053153 5.978864 6.642856 6.026158 4.774583 7.278646 8.154784 6.472066 3.421561 6.516126 2.535014 1.398673 8.556061 6.913639 0.000000 4.027059 6.309806 5.208297 5.533187 5.724054 6.215221 5.708033 6.144484 6.100274 4.623418 6.956140 7.643424 5.770151 3.271446 5.313943 2.524925 1.400518 7.072840 5.148335 2.402807 0.000000 10.095618 6.536754 4.299706 4.371969 2.186541 1.385008 5.834756 4.458859 5.959248 6.573157 6.324555 4.545028 3.980628 6.517067 3.601090 7.560826 7.872239 1.367006 2.150211 8.980235 7.293974 0.000000 2.734366 7.274086 7.549787 7.263470 7.956949 8.470267 7.165139 7.500891 6.957254 6.054770 8.528378 9.023879 7.076777 4.616448 7.463968 3.822221 2.435650 9.271428 7.457739 1.395094 2.788005 9.519227 0.000000 2.734549 7.415741 6.428988 6.641197 6.625277 6.726876 6.937167 7.057875 7.021295 5.933753 8.250614 8.558867 6.433808 4.504071 6.428904 3.814351 2.436134 7.907648 5.839765 2.788888 1.393225 7.930108 2.427060 0.000000 1.771352 7.826735 7.486586 7.412345 7.680744 7.855541 7.565075 7.670939 7.392498 6.526753 8.940065 9.192453 7.043966 5.038908 7.406467 4.299298 2.791165 8.961861 6.966729 2.396544 2.395726 9.025352 1.389942 1.391282 0.000000 9.506352 2.049246 5.504853 3.251651 5.133818 6.696872 3.240856 2.187196 1.089402 4.229046 4.193157 2.612463 3.002103 4.363174 4.550265 5.827811 6.449491 5.647633 5.881069 6.792361 7.052983 6.563128 7.658209 7.891768 8.153035 0.000000 7.805259 2.087003 4.745275 2.781579 4.574798 6.038928 2.807850 2.178713 1.093379 3.212982 4.211374 3.444014 2.567016 2.833210 3.911310 4.237830 4.704223 5.468062 5.038195 5.069225 5.302480 6.260539 5.929708 6.131549 6.395581 1.780817 0.000000 8.666097 2.564566 3.947043 3.424891 5.445191 7.406803 2.112704 4.312595 3.617257 1.094278 2.774222 5.325838 5.320530 2.163970 4.071303 2.842712 4.236869 6.537540 6.133949 4.900717 5.218487 7.614088 6.252004 6.505231 6.925640 4.436201 3.579443 0.000000 8.550631 3.354175 2.449114 2.934517 4.357209 6.276721 2.148926 4.262306 4.187148 1.090424 2.648042 5.287299 5.135044 2.151648 2.978362 2.694238 4.102346 5.504921 4.999193 5.178677 4.681237 6.527496 6.454866 6.057537 6.805571 5.188526 4.209525 1.755621 0.000000 10.970352 2.638663 4.012605 3.436614 5.452178 7.660897 2.143467 4.323757 4.002712 2.740126 1.092208 4.603747 5.754103 4.225683 4.096709 5.184464 6.590375 6.103035 6.569019 7.376522 7.349432 7.410119 8.691758 8.667077 9.248537 4.559985 4.615063 2.537752 2.898364 0.000000 11.341515 2.598432 3.673112 2.712147 4.474963 6.653714 2.154927 3.369709 3.557456 3.476818 1.090754 3.182118 4.856000 4.746733 3.389911 5.996585 7.243342 4.800832 5.755356 8.118993 7.767182 6.153517 9.319316 9.009967 9.700781 4.009822 4.446669 3.733194 3.680956 1.778058 0.000000 10.752138 3.339088 2.559591 2.805554 4.199081 6.380437 2.164725 4.073507 4.362061 2.796620 1.089655 4.362855 5.351026 4.175535 2.898424 5.113478 6.459006 4.804932 5.347605 7.508017 6.904633 6.095033 8.753327 8.234824 9.053857 5.125498 4.956311 3.201796 2.469982 1.772781 1.779778 0.000000 10.800249 3.628524 5.502039 3.435655 4.373323 5.658666 4.180497 2.153450 2.801435 5.541674 4.715543 1.092890 2.729024 5.819236 4.359306 7.353838 7.962939 4.253395 5.258255 8.572959 8.209954 5.091442 9.350016 9.014130 9.540006 2.497391 3.649355 6.059375 6.206593 5.445670 4.092805 5.396430 0.000000 10.918832 3.958276 4.343806 2.804049 3.081943 4.500967 3.881291 2.179192 3.473320 5.260155 4.169776 1.089492 2.833501 5.689377 3.261284 7.158254 7.865565 2.682428 4.170448 8.728639 7.932496 3.706825 9.560900 8.831526 9.591292 3.677547 4.307438 5.975569 5.637067 5.123356 3.541346 4.525282 1.767646 0.000000 11.191731 2.771843 4.594149 2.720592 4.150997 5.959889 3.081076 2.175603 2.712138 4.604975 3.158672 1.091606 3.484317 5.321752 3.679649 6.822817 7.731836 4.143140 5.336443 8.472416 8.106802 5.322858 9.457758 9.127242 9.740333 2.730304 3.775988 5.039001 5.136576 3.879813 2.378437 3.859268 1.774143 1.773359 0.000000 7.189616 3.878944 4.131757 2.720874 2.977674 3.760403 3.797232 2.175730 2.821119 4.193274 5.136435 3.481666 1.091297 3.497277 3.111594 4.736673 4.823101 3.866076 2.941297 5.523532 4.722505 4.235422 6.071176 5.344539 5.974707 3.526045 2.492304 5.043844 4.779135 5.924699 5.299069 5.483651 3.773462 3.770434 4.323116 0.000000 8.395512 3.987393 5.368707 3.445792 3.998182 4.723333 4.414790 2.131335 2.616829 5.203931 5.601369 2.851171 1.093554 4.760098 4.197356 6.137420 6.286483 4.412273 4.233704 6.765624 6.351664 4.811026 7.272312 6.884486 7.314418 2.747662 2.605505 5.871039 5.951146 6.341248 5.461442 6.173791 2.615368 3.322428 3.791305 1.770912 0.000000 8.748529 4.513499 4.436088 3.027713 2.552961 3.076147 4.412133 2.190860 3.461623 5.255601 5.403423 2.715171 1.089262 4.953015 3.248794 6.278198 6.506347 2.769113 2.770224 7.288690 6.295725 3.050440 7.827453 6.901960 7.635309 3.898854 3.644364 6.141267 5.717280 6.345132 5.238543 5.694357 2.912407 2.585654 3.761751 1.781191 1.760600 0.000000 6.595624 2.929541 4.360772 3.339005 4.980295 6.451564 2.922690 3.663456 2.908416 2.171154 4.345573 5.094588 3.989697 1.093375 4.035473 2.155639 2.756638 6.204148 5.227845 3.231753 3.661948 6.964585 4.361228 4.691197 4.961035 3.782750 2.150501 2.473126 3.060179 4.556375 5.041715 4.820409 5.577979 5.782851 5.288442 3.380312 4.365839 4.945560 0.000000 6.517722 3.487365 2.992822 2.613684 3.559451 4.933594 2.819242 3.342962 3.372662 2.166175 4.177486 4.808103 3.460431 1.094357 2.751360 2.152595 2.710993 4.898333 3.654359 3.775809 2.975416 5.556019 4.758067 4.143999 4.887974 4.428572 2.878542 3.067848 2.560658 4.718671 4.874260 4.309716 5.483296 5.187588 5.163665 2.697979 4.205448 4.138703 1.756889 0.000000 6.542375 4.709257 5.035212 5.031016 6.427416 7.881307 4.268398 5.844224 5.198816 2.787211 5.233731 7.201000 6.271007 2.165987 5.312360 1.094150 2.144701 7.754627 6.582071 2.658976 3.394498 8.516946 4.042199 4.563622 4.798631 6.080309 4.602851 2.650531 3.011497 5.136711 6.219983 5.382262 7.848155 7.779771 7.214961 5.555188 6.790808 7.099378 2.491038 3.057556 0.000000 6.532534 5.047216 3.869859 4.556550 5.388652 6.701623 4.158489 5.637429 5.461897 2.736295 5.040382 6.982606 5.954645 2.157594 4.389502 1.094972 2.140690 6.740014 5.420292 3.351941 2.699200 7.404806 4.529153 4.063666 4.789964 6.493201 4.986886 3.163263 2.435134 5.222059 6.035381 4.868807 7.769033 7.328505 7.095819 5.183718 6.700188 6.568308 3.054029 2.506358 1.762762 0.000000 11.107118 5.298274 3.581061 3.356886 2.156572 3.320986 4.604625 3.593357 5.059337 5.693112 4.669812 3.185996 3.924646 6.134564 2.852826 7.367664 8.069841 1.076267 3.238119 9.180203 7.850519 2.241793 9.990857 8.770754 9.787692 5.586188 5.701689 6.599089 5.659803 5.749775 4.264606 4.485604 3.976231 2.231212 3.617888 4.491309 4.769496 3.303804 6.582728 5.436376 8.141362 7.222037 0.000000 7.130978 5.593485 3.165955 3.583082 2.141004 2.143504 4.754536 4.092858 5.087683 4.746243 5.755361 5.158325 3.468090 4.129340 2.768959 4.799672 4.836187 3.242721 1.078684 5.989070 4.110491 3.204647 6.478922 4.775686 5.936325 6.009334 4.872951 5.818907 4.695265 6.661686 6.115741 5.544812 5.813298 4.928117 5.874895 2.837274 4.423993 3.282740 4.692629 3.049913 5.860501 4.662790 4.216186 0.000000 4.877333 5.942253 6.887342 6.445432 7.708857 8.761906 5.935471 6.797165 5.961186 4.717203 7.171535 8.257042 6.807913 3.553705 6.870535 2.741329 2.152511 9.037641 7.577199 1.084892 3.389465 9.584622 2.143027 3.873754 3.377208 6.642754 5.032141 4.602164 5.222323 7.119148 8.019617 7.500203 8.647208 8.933255 8.462603 5.960069 7.028453 7.716011 3.192603 4.169310 2.442297 3.666570 9.564012 6.724844 0.000000 4.876401 6.243829 4.443197 5.122910 5.009285 5.470285 5.435678 5.898330 6.091743 4.437378 6.572367 7.329012 5.565740 3.288857 4.667105 2.722458 2.153435 6.344696 4.401447 3.388784 1.085060 6.544896 3.873045 2.141912 3.377188 7.108782 5.442093 5.186079 4.300058 7.066209 7.368346 6.378752 7.990958 7.488514 7.794172 4.565754 6.298894 5.951781 3.933150 2.777965 3.728606 2.525701 7.141257 3.366013 4.290397 0.000000 10.934048 7.443846 5.301376 5.344325 3.241216 2.157900 6.803255 5.305352 6.824594 7.615597 7.205017 5.171588 4.785636 7.583416 4.625748 8.636784 8.918102 2.198360 3.175804 10.007467 8.296704 1.078409 10.495845 8.861334 9.952869 7.329760 7.172749 8.642863 7.568462 8.296296 6.929936 6.972832 5.596909 4.233626 5.948801 5.135876 5.490369 3.764258 7.999573 6.622856 9.594039 8.476000 2.757617 4.194315 10.624611 7.545731 0.000000 2.872561 7.889502 8.533604 8.098670 8.910342 9.423832 7.928581 8.227128 7.549062 6.843010 9.297064 9.726754 7.798941 5.445359 8.402617 4.692491 3.417020 10.204709 8.433852 2.158942 3.870847 10.457405 1.082848 3.406810 2.152912 8.145652 6.490737 6.923020 7.318725 9.389453 10.069864 9.597162 9.972148 10.330268 10.144761 6.835852 7.872987 8.596001 5.042036 5.675212 4.735748 5.464426 10.903092 7.477794 2.474462 4.955879 11.420325 0.000000 2.872434 8.120275 6.714107 7.090264 6.708835 6.472244 7.561493 7.501454 7.653968 6.653031 8.842490 8.952116 6.741423 5.276461 6.718792 4.681363 3.417767 7.915187 5.747170 3.871704 2.157465 7.762347 3.406624 1.082822 2.154172 8.531992 6.815387 7.324990 6.690538 9.349424 9.558765 8.747149 9.409130 9.108603 9.594217 5.660782 7.229765 7.053830 5.542343 4.746651 5.511520 4.772547 8.851247 4.687300 4.956559 2.473671 8.625282 4.298695 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982970 0.1094947 0.0936986 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= 1.13D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77247055704 -1513.77247056 1 1.508081807675e+03 -8.328325488517e+03 2.914222145560e+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. PT1497.400S Thu Dec 2 11:58:27 2021 GINC-DEPAZ08 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF381 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7724706 RMSD=2.987e-09 Dipole=2.5601161,1.5148167,-0.9730892 Quadrupole=1.7373107,-3.6457333,1.9084227,-6.5686633,-9.4701213,3.1873553 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0944229245 1.4154457267 -1.9099194688 0 3.1560101788 1.5925919684 -0.2001608093 0 1.4527329119 -1.1987884266 2.3783775121 0 2.3435187214 -0.4699011206 0.4080511499 0 1.5214185336 -2.6816493424 0.6308736058 0 0.3259405379 -4.3977075808 -0.1050816781 0 2.6543752887 0.9005755247 0.9508050464 0 2.7118448572 -0.5612383055 -1.0502172068 0 2.708207323 0.9351037477 -1.3867932985 0 1.415717312 1.6216914532 1.514647654 0 3.7828196174 0.8490881084 1.9732694714 0 4.1215825893 -1.1414689238 -1.2110222218 0 1.6947910897 -1.2823415521 -1.9348412954 0 0.1378333448 1.5323796326 0.6793940429 0 1.7811502251 -1.3812925723 1.208215868 0 -1.0688486752 2.1386115126 1.4175507375 0 -2.3420590064 1.983583538 0.6225774929 0 2.41338325 -3.7237741216 0.4449895208 0 0.2802151564 -3.1451202911 0.2971524941 0 -2.8200535625 3.0150107743 -0.1922639512 0 -3.0436587167 0.7715821196 0.6387040818 0 1.6574469869 -4.7672719772 -0.0114942141 0 -3.9665314845 2.852893597 -0.9704629337 0 -4.1909121649 0.5870972725 -0.1299633666 0 -4.6366847344 1.6359161254 -0.9280431305 0 3.4046739743 1.1719741648 -2.1903002496 0 1.7056744313 1.2705237755 -1.6658963207 0 1.7161444024 2.6676213819 1.6296193923 0 1.2198016845 1.2353725342 2.5153467014 0 4.0376584146 1.868415273 2.2715112613 0 4.6616902372 0.3760678573 1.5332884393 0 3.4767876016 0.2925283354 2.8586702117 0 4.3984043694 -1.1178774926 -2.2680089693 0 4.1644981959 -2.1757569272 -0.8713162404 0 4.8497454909 -0.5555981351 -0.6469854001 0 0.6738593019 -0.9981469487 -1.6743392769 0 1.8824447785 -0.9790096367 -2.9685895035 0 1.7946184238 -2.3659952462 -1.887723978 0 0.2635696968 2.0513239996 -0.2747319818 0 -0.0881760433 0.4876226071 0.4448307687 0 -0.8808070287 3.1977297779 1.6177338038 0 -1.1781152404 1.6392371959 2.3858736879 0 3.4605630491 -3.624392498 0.6727813853 0 -0.5957339148 -2.5184810144 0.3571240742 0 -2.2930194357 3.962815853 -0.2221342773 0 -2.6897037611 -0.0432073411 1.2617532431 0 1.9918456974 -5.7593227691 -0.2702965602 0 -4.3290008439 3.6595372404 -1.5953649219 0 -4.727095769 -0.3533582094 -0.106416183 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/CONF381/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 CONF381 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 2392.2997987923 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 -0.0623674647 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.408781 0.000000 9.065499 4.164351 0.000000 8.951334 2.298683 2.281877 0.000000 9.013482 4.650983 2.292894 2.370090 0.000000 8.847104 6.625860 4.203607 4.445401 2.217127 0.000000 9.219019 1.433613 2.808778 1.506459 3.770714 5.882883 0.000000 9.066241 2.357724 3.707707 1.506835 2.956235 4.615660 2.478768 0.000000 8.831234 1.428606 4.506243 2.308355 4.308172 5.979704 2.338473 1.533733 0.000000 8.256658 2.443365 2.950001 2.541679 4.394425 6.328057 1.540195 3.608831 3.249660 0.000000 10.628257 2.381069 3.128452 2.502245 4.402507 6.618038 1.523637 3.503923 3.528769 2.531881 0.000000 10.554290 3.070710 4.473235 2.496781 3.539151 5.121825 3.316043 1.532934 2.518071 4.731389 3.770516 0.000000 8.243211 3.661901 4.320814 2.563211 2.927629 3.863584 3.743379 1.528708 2.498886 4.517772 4.916928 2.536351 0.000000 6.749758 3.144302 3.474879 2.991288 4.435617 5.984707 2.608797 3.741701 3.351521 1.529252 3.927713 5.156879 4.144997 0.000000 8.920155 3.566196 1.229001 1.336846 1.446275 3.597380 2.456767 2.576665 3.599889 3.040617 3.092990 3.374589 3.145800 3.386684 0.000000 6.070537 4.556815 4.291829 4.412219 5.528405 6.854729 3.951327 5.260486 4.855814 2.539626 5.050780 6.678989 5.529842 1.538985 4.533877 0.000000 4.562516 5.573019 5.254595 5.293415 6.057303 6.954753 5.122987 5.900534 5.535528 3.879128 6.373820 7.409906 5.788162 2.521246 5.354084 1.509000 0.000000 10.214693 5.406613 3.322106 3.254833 1.384261 2.261456 4.658169 3.510891 5.014728 5.541977 5.012192 3.511213 3.484331 5.732384 2.543512 6.887625 7.430996 0.000000 8.142846 5.564480 3.081315 3.380284 1.366295 1.316381 4.736196 3.795349 5.037762 5.049174 5.570575 4.587517 3.233074 4.695252 2.488761 5.567144 5.769387 2.215198 0.000000 4.028702 6.143018 6.528477 6.258392 7.209568 8.053153 5.978864 6.642856 6.026158 4.774583 7.278646 8.154784 6.472066 3.421561 6.516126 2.535014 1.398673 8.556061 6.913639 0.000000 4.027059 6.309806 5.208297 5.533187 5.724054 6.215221 5.708033 6.144484 6.100274 4.623418 6.956140 7.643424 5.770151 3.271446 5.313943 2.524925 1.400518 7.072840 5.148335 2.402807 0.000000 10.095618 6.536754 4.299706 4.371969 2.186541 1.385008 5.834756 4.458859 5.959248 6.573157 6.324555 4.545028 3.980628 6.517067 3.601090 7.560826 7.872239 1.367006 2.150211 8.980235 7.293974 0.000000 2.734366 7.274086 7.549787 7.263470 7.956949 8.470267 7.165139 7.500891 6.957254 6.054770 8.528378 9.023879 7.076777 4.616448 7.463968 3.822221 2.435650 9.271428 7.457739 1.395094 2.788005 9.519227 0.000000 2.734549 7.415741 6.428988 6.641197 6.625277 6.726876 6.937167 7.057875 7.021295 5.933753 8.250614 8.558867 6.433808 4.504071 6.428904 3.814351 2.436134 7.907648 5.839765 2.788888 1.393225 7.930108 2.427060 0.000000 1.771352 7.826735 7.486586 7.412345 7.680744 7.855541 7.565075 7.670939 7.392498 6.526753 8.940065 9.192453 7.043966 5.038908 7.406467 4.299298 2.791165 8.961861 6.966729 2.396544 2.395726 9.025352 1.389942 1.391282 0.000000 9.506352 2.049246 5.504853 3.251651 5.133818 6.696872 3.240856 2.187196 1.089402 4.229046 4.193157 2.612463 3.002103 4.363174 4.550265 5.827811 6.449491 5.647633 5.881069 6.792361 7.052983 6.563128 7.658209 7.891768 8.153035 0.000000 7.805259 2.087003 4.745275 2.781579 4.574798 6.038928 2.807850 2.178713 1.093379 3.212982 4.211374 3.444014 2.567016 2.833210 3.911310 4.237830 4.704223 5.468062 5.038195 5.069225 5.302480 6.260539 5.929708 6.131549 6.395581 1.780817 0.000000 8.666097 2.564566 3.947043 3.424891 5.445191 7.406803 2.112704 4.312595 3.617257 1.094278 2.774222 5.325838 5.320530 2.163970 4.071303 2.842712 4.236869 6.537540 6.133949 4.900717 5.218487 7.614088 6.252004 6.505231 6.925640 4.436201 3.579443 0.000000 8.550631 3.354175 2.449114 2.934517 4.357209 6.276721 2.148926 4.262306 4.187148 1.090424 2.648042 5.287299 5.135044 2.151648 2.978362 2.694238 4.102346 5.504921 4.999193 5.178677 4.681237 6.527496 6.454866 6.057537 6.805571 5.188526 4.209525 1.755621 0.000000 10.970352 2.638663 4.012605 3.436614 5.452178 7.660897 2.143467 4.323757 4.002712 2.740126 1.092208 4.603747 5.754103 4.225683 4.096709 5.184464 6.590375 6.103035 6.569019 7.376522 7.349432 7.410119 8.691758 8.667077 9.248537 4.559985 4.615063 2.537752 2.898364 0.000000 11.341515 2.598432 3.673112 2.712147 4.474963 6.653714 2.154927 3.369709 3.557456 3.476818 1.090754 3.182118 4.856000 4.746733 3.389911 5.996585 7.243342 4.800832 5.755356 8.118993 7.767182 6.153517 9.319316 9.009967 9.700781 4.009822 4.446669 3.733194 3.680956 1.778058 0.000000 10.752138 3.339088 2.559591 2.805554 4.199081 6.380437 2.164725 4.073507 4.362061 2.796620 1.089655 4.362855 5.351026 4.175535 2.898424 5.113478 6.459006 4.804932 5.347605 7.508017 6.904633 6.095033 8.753327 8.234824 9.053857 5.125498 4.956311 3.201796 2.469982 1.772781 1.779778 0.000000 10.800249 3.628524 5.502039 3.435655 4.373323 5.658666 4.180497 2.153450 2.801435 5.541674 4.715543 1.092890 2.729024 5.819236 4.359306 7.353838 7.962939 4.253395 5.258255 8.572959 8.209954 5.091442 9.350016 9.014130 9.540006 2.497391 3.649355 6.059375 6.206593 5.445670 4.092805 5.396430 0.000000 10.918832 3.958276 4.343806 2.804049 3.081943 4.500967 3.881291 2.179192 3.473320 5.260155 4.169776 1.089492 2.833501 5.689377 3.261284 7.158254 7.865565 2.682428 4.170448 8.728639 7.932496 3.706825 9.560900 8.831526 9.591292 3.677547 4.307438 5.975569 5.637067 5.123356 3.541346 4.525282 1.767646 0.000000 11.191731 2.771843 4.594149 2.720592 4.150997 5.959889 3.081076 2.175603 2.712138 4.604975 3.158672 1.091606 3.484317 5.321752 3.679649 6.822817 7.731836 4.143140 5.336443 8.472416 8.106802 5.322858 9.457758 9.127242 9.740333 2.730304 3.775988 5.039001 5.136576 3.879813 2.378437 3.859268 1.774143 1.773359 0.000000 7.189616 3.878944 4.131757 2.720874 2.977674 3.760403 3.797232 2.175730 2.821119 4.193274 5.136435 3.481666 1.091297 3.497277 3.111594 4.736673 4.823101 3.866076 2.941297 5.523532 4.722505 4.235422 6.071176 5.344539 5.974707 3.526045 2.492304 5.043844 4.779135 5.924699 5.299069 5.483651 3.773462 3.770434 4.323116 0.000000 8.395512 3.987393 5.368707 3.445792 3.998182 4.723333 4.414790 2.131335 2.616829 5.203931 5.601369 2.851171 1.093554 4.760098 4.197356 6.137420 6.286483 4.412273 4.233704 6.765624 6.351664 4.811026 7.272312 6.884486 7.314418 2.747662 2.605505 5.871039 5.951146 6.341248 5.461442 6.173791 2.615368 3.322428 3.791305 1.770912 0.000000 8.748529 4.513499 4.436088 3.027713 2.552961 3.076147 4.412133 2.190860 3.461623 5.255601 5.403423 2.715171 1.089262 4.953015 3.248794 6.278198 6.506347 2.769113 2.770224 7.288690 6.295725 3.050440 7.827453 6.901960 7.635309 3.898854 3.644364 6.141267 5.717280 6.345132 5.238543 5.694357 2.912407 2.585654 3.761751 1.781191 1.760600 0.000000 6.595624 2.929541 4.360772 3.339005 4.980295 6.451564 2.922690 3.663456 2.908416 2.171154 4.345573 5.094588 3.989697 1.093375 4.035473 2.155639 2.756638 6.204148 5.227845 3.231753 3.661948 6.964585 4.361228 4.691197 4.961035 3.782750 2.150501 2.473126 3.060179 4.556375 5.041715 4.820409 5.577979 5.782851 5.288442 3.380312 4.365839 4.945560 0.000000 6.517722 3.487365 2.992822 2.613684 3.559451 4.933594 2.819242 3.342962 3.372662 2.166175 4.177486 4.808103 3.460431 1.094357 2.751360 2.152595 2.710993 4.898333 3.654359 3.775809 2.975416 5.556019 4.758067 4.143999 4.887974 4.428572 2.878542 3.067848 2.560658 4.718671 4.874260 4.309716 5.483296 5.187588 5.163665 2.697979 4.205448 4.138703 1.756889 0.000000 6.542375 4.709257 5.035212 5.031016 6.427416 7.881307 4.268398 5.844224 5.198816 2.787211 5.233731 7.201000 6.271007 2.165987 5.312360 1.094150 2.144701 7.754627 6.582071 2.658976 3.394498 8.516946 4.042199 4.563622 4.798631 6.080309 4.602851 2.650531 3.011497 5.136711 6.219983 5.382262 7.848155 7.779771 7.214961 5.555188 6.790808 7.099378 2.491038 3.057556 0.000000 6.532534 5.047216 3.869859 4.556550 5.388652 6.701623 4.158489 5.637429 5.461897 2.736295 5.040382 6.982606 5.954645 2.157594 4.389502 1.094972 2.140690 6.740014 5.420292 3.351941 2.699200 7.404806 4.529153 4.063666 4.789964 6.493201 4.986886 3.163263 2.435134 5.222059 6.035381 4.868807 7.769033 7.328505 7.095819 5.183718 6.700188 6.568308 3.054029 2.506358 1.762762 0.000000 11.107118 5.298274 3.581061 3.356886 2.156572 3.320986 4.604625 3.593357 5.059337 5.693112 4.669812 3.185996 3.924646 6.134564 2.852826 7.367664 8.069841 1.076267 3.238119 9.180203 7.850519 2.241793 9.990857 8.770754 9.787692 5.586188 5.701689 6.599089 5.659803 5.749775 4.264606 4.485604 3.976231 2.231212 3.617888 4.491309 4.769496 3.303804 6.582728 5.436376 8.141362 7.222037 0.000000 7.130978 5.593485 3.165955 3.583082 2.141004 2.143504 4.754536 4.092858 5.087683 4.746243 5.755361 5.158325 3.468090 4.129340 2.768959 4.799672 4.836187 3.242721 1.078684 5.989070 4.110491 3.204647 6.478922 4.775686 5.936325 6.009334 4.872951 5.818907 4.695265 6.661686 6.115741 5.544812 5.813298 4.928117 5.874895 2.837274 4.423993 3.282740 4.692629 3.049913 5.860501 4.662790 4.216186 0.000000 4.877333 5.942253 6.887342 6.445432 7.708857 8.761906 5.935471 6.797165 5.961186 4.717203 7.171535 8.257042 6.807913 3.553705 6.870535 2.741329 2.152511 9.037641 7.577199 1.084892 3.389465 9.584622 2.143027 3.873754 3.377208 6.642754 5.032141 4.602164 5.222323 7.119148 8.019617 7.500203 8.647208 8.933255 8.462603 5.960069 7.028453 7.716011 3.192603 4.169310 2.442297 3.666570 9.564012 6.724844 0.000000 4.876401 6.243829 4.443197 5.122910 5.009285 5.470285 5.435678 5.898330 6.091743 4.437378 6.572367 7.329012 5.565740 3.288857 4.667105 2.722458 2.153435 6.344696 4.401447 3.388784 1.085060 6.544896 3.873045 2.141912 3.377188 7.108782 5.442093 5.186079 4.300058 7.066209 7.368346 6.378752 7.990958 7.488514 7.794172 4.565754 6.298894 5.951781 3.933150 2.777965 3.728606 2.525701 7.141257 3.366013 4.290397 0.000000 10.934048 7.443846 5.301376 5.344325 3.241216 2.157900 6.803255 5.305352 6.824594 7.615597 7.205017 5.171588 4.785636 7.583416 4.625748 8.636784 8.918102 2.198360 3.175804 10.007467 8.296704 1.078409 10.495845 8.861334 9.952869 7.329760 7.172749 8.642863 7.568462 8.296296 6.929936 6.972832 5.596909 4.233626 5.948801 5.135876 5.490369 3.764258 7.999573 6.622856 9.594039 8.476000 2.757617 4.194315 10.624611 7.545731 0.000000 2.872561 7.889502 8.533604 8.098670 8.910342 9.423832 7.928581 8.227128 7.549062 6.843010 9.297064 9.726754 7.798941 5.445359 8.402617 4.692491 3.417020 10.204709 8.433852 2.158942 3.870847 10.457405 1.082848 3.406810 2.152912 8.145652 6.490737 6.923020 7.318725 9.389453 10.069864 9.597162 9.972148 10.330268 10.144761 6.835852 7.872987 8.596001 5.042036 5.675212 4.735748 5.464426 10.903092 7.477794 2.474462 4.955879 11.420325 0.000000 2.872434 8.120275 6.714107 7.090264 6.708835 6.472244 7.561493 7.501454 7.653968 6.653031 8.842490 8.952116 6.741423 5.276461 6.718792 4.681363 3.417767 7.915187 5.747170 3.871704 2.157465 7.762347 3.406624 1.082822 2.154172 8.531992 6.815387 7.324990 6.690538 9.349424 9.558765 8.747149 9.409130 9.108603 9.594217 5.660782 7.229765 7.053830 5.542343 4.746651 5.511520 4.772547 8.851247 4.687300 4.956559 2.473671 8.625282 4.298695 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982970 0.1094947 0.0936986 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= 1.13D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77247055704 -1513.77247056 1 1.508081807675e+03 -8.328325488517e+03 2.914222145560e+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 5.0955 243.32 0.0086 0.000 93 98 -0.32095 94 98 0.11724 95 97 -0.17742 96 97 0.55699 96 98 -0.14869 -1513.58521618 2 Singlet-A 5.3164 233.21 0.0098 0.000 91 99 -0.11161 95 98 0.11223 95 99 0.63075 95 101 0.12237 96 99 0.20392 3 Singlet-A 5.5969 221.52 0.1986 0.000 93 97 0.22787 94 97 -0.10819 95 98 -0.15552 96 97 0.20975 96 98 0.59406 4 Singlet-A 5.6114 220.95 0.0091 0.000 95 97 0.66743 96 97 0.18250 96 98 -0.10623 5 Singlet-A 5.6967 217.64 0.0016 0.000 95 98 0.67075 95 99 -0.10783 96 98 0.18533 6 Singlet-A 5.7390 216.04 0.0029 0.000 94 99 -0.10838 95 99 -0.19894 96 99 0.66070 7 Singlet-A 5.8008 213.74 0.0007 0.000 95 100 -0.15208 95 102 0.12682 96 100 0.47692 96 101 -0.12904 96 102 -0.39546 96 103 0.15756 8 Singlet-A 5.8779 210.93 0.0079 0.000 89 99 0.23329 91 99 0.59095 91 101 0.12100 92 99 -0.10663 95 99 0.15390 9 Singlet-A 6.0400 205.27 0.0054 0.000 95 102 -0.14890 96 100 0.26626 96 101 -0.32035 96 102 0.47878 96 103 0.18838 10 Singlet-A 6.0715 204.21 0.0592 0.000 94 99 0.13450 95 100 0.52547 95 101 0.17494 95 102 0.14484 95 103 -0.16873 95 104 0.16888 95 105 0.10563 96 100 0.16655 PT64946.700S Thu Dec 2 12:43:44 2021 GINC-DEPAZ08 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF381 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7724706 RMSD=3.341e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0944229245 1.4154457267 -1.9099194688 0 3.1560101788 1.5925919684 -0.2001608093 0 1.4527329119 -1.1987884266 2.3783775121 0 2.3435187214 -0.4699011206 0.4080511499 0 1.5214185336 -2.6816493424 0.6308736058 0 0.3259405379 -4.3977075808 -0.1050816781 0 2.6543752887 0.9005755247 0.9508050464 0 2.7118448572 -0.5612383055 -1.0502172068 0 2.708207323 0.9351037477 -1.3867932985 0 1.415717312 1.6216914532 1.514647654 0 3.7828196174 0.8490881084 1.9732694714 0 4.1215825893 -1.1414689238 -1.2110222218 0 1.6947910897 -1.2823415521 -1.9348412954 0 0.1378333448 1.5323796326 0.6793940429 0 1.7811502251 -1.3812925723 1.208215868 0 -1.0688486752 2.1386115126 1.4175507375 0 -2.3420590064 1.983583538 0.6225774929 0 2.41338325 -3.7237741216 0.4449895208 0 0.2802151564 -3.1451202911 0.2971524941 0 -2.8200535625 3.0150107743 -0.1922639512 0 -3.0436587167 0.7715821196 0.6387040818 0 1.6574469869 -4.7672719772 -0.0114942141 0 -3.9665314845 2.852893597 -0.9704629337 0 -4.1909121649 0.5870972725 -0.1299633666 0 -4.6366847344 1.6359161254 -0.9280431305 0 3.4046739743 1.1719741648 -2.1903002496 0 1.7056744313 1.2705237755 -1.6658963207 0 1.7161444024 2.6676213819 1.6296193923 0 1.2198016845 1.2353725342 2.5153467014 0 4.0376584146 1.868415273 2.2715112613 0 4.6616902372 0.3760678573 1.5332884393 0 3.4767876016 0.2925283354 2.8586702117 0 4.3984043694 -1.1178774926 -2.2680089693 0 4.1644981959 -2.1757569272 -0.8713162404 0 4.8497454909 -0.5555981351 -0.6469854001 0 0.6738593019 -0.9981469487 -1.6743392769 0 1.8824447785 -0.9790096367 -2.9685895035 0 1.7946184238 -2.3659952462 -1.887723978 0 0.2635696968 2.0513239996 -0.2747319818 0 -0.0881760433 0.4876226071 0.4448307687 0 -0.8808070287 3.1977297779 1.6177338038 0 -1.1781152404 1.6392371959 2.3858736879 0 3.4605630491 -3.624392498 0.6727813853 0 -0.5957339148 -2.5184810144 0.3571240742 0 -2.2930194357 3.962815853 -0.2221342773 0 -2.6897037611 -0.0432073411 1.2617532431 0 1.9918456974 -5.7593227691 -0.2702965602 0 -4.3290008439 3.6595372404 -1.5953649219 0 -4.727095769 -0.3533582094 -0.106416183 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/CONF381/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 CONF381 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 2392.2997987923 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 -0.0623674647 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.408781 0.000000 9.065499 4.164351 0.000000 8.951334 2.298683 2.281877 0.000000 9.013482 4.650983 2.292894 2.370090 0.000000 8.847104 6.625860 4.203607 4.445401 2.217127 0.000000 9.219019 1.433613 2.808778 1.506459 3.770714 5.882883 0.000000 9.066241 2.357724 3.707707 1.506835 2.956235 4.615660 2.478768 0.000000 8.831234 1.428606 4.506243 2.308355 4.308172 5.979704 2.338473 1.533733 0.000000 8.256658 2.443365 2.950001 2.541679 4.394425 6.328057 1.540195 3.608831 3.249660 0.000000 10.628257 2.381069 3.128452 2.502245 4.402507 6.618038 1.523637 3.503923 3.528769 2.531881 0.000000 10.554290 3.070710 4.473235 2.496781 3.539151 5.121825 3.316043 1.532934 2.518071 4.731389 3.770516 0.000000 8.243211 3.661901 4.320814 2.563211 2.927629 3.863584 3.743379 1.528708 2.498886 4.517772 4.916928 2.536351 0.000000 6.749758 3.144302 3.474879 2.991288 4.435617 5.984707 2.608797 3.741701 3.351521 1.529252 3.927713 5.156879 4.144997 0.000000 8.920155 3.566196 1.229001 1.336846 1.446275 3.597380 2.456767 2.576665 3.599889 3.040617 3.092990 3.374589 3.145800 3.386684 0.000000 6.070537 4.556815 4.291829 4.412219 5.528405 6.854729 3.951327 5.260486 4.855814 2.539626 5.050780 6.678989 5.529842 1.538985 4.533877 0.000000 4.562516 5.573019 5.254595 5.293415 6.057303 6.954753 5.122987 5.900534 5.535528 3.879128 6.373820 7.409906 5.788162 2.521246 5.354084 1.509000 0.000000 10.214693 5.406613 3.322106 3.254833 1.384261 2.261456 4.658169 3.510891 5.014728 5.541977 5.012192 3.511213 3.484331 5.732384 2.543512 6.887625 7.430996 0.000000 8.142846 5.564480 3.081315 3.380284 1.366295 1.316381 4.736196 3.795349 5.037762 5.049174 5.570575 4.587517 3.233074 4.695252 2.488761 5.567144 5.769387 2.215198 0.000000 4.028702 6.143018 6.528477 6.258392 7.209568 8.053153 5.978864 6.642856 6.026158 4.774583 7.278646 8.154784 6.472066 3.421561 6.516126 2.535014 1.398673 8.556061 6.913639 0.000000 4.027059 6.309806 5.208297 5.533187 5.724054 6.215221 5.708033 6.144484 6.100274 4.623418 6.956140 7.643424 5.770151 3.271446 5.313943 2.524925 1.400518 7.072840 5.148335 2.402807 0.000000 10.095618 6.536754 4.299706 4.371969 2.186541 1.385008 5.834756 4.458859 5.959248 6.573157 6.324555 4.545028 3.980628 6.517067 3.601090 7.560826 7.872239 1.367006 2.150211 8.980235 7.293974 0.000000 2.734366 7.274086 7.549787 7.263470 7.956949 8.470267 7.165139 7.500891 6.957254 6.054770 8.528378 9.023879 7.076777 4.616448 7.463968 3.822221 2.435650 9.271428 7.457739 1.395094 2.788005 9.519227 0.000000 2.734549 7.415741 6.428988 6.641197 6.625277 6.726876 6.937167 7.057875 7.021295 5.933753 8.250614 8.558867 6.433808 4.504071 6.428904 3.814351 2.436134 7.907648 5.839765 2.788888 1.393225 7.930108 2.427060 0.000000 1.771352 7.826735 7.486586 7.412345 7.680744 7.855541 7.565075 7.670939 7.392498 6.526753 8.940065 9.192453 7.043966 5.038908 7.406467 4.299298 2.791165 8.961861 6.966729 2.396544 2.395726 9.025352 1.389942 1.391282 0.000000 9.506352 2.049246 5.504853 3.251651 5.133818 6.696872 3.240856 2.187196 1.089402 4.229046 4.193157 2.612463 3.002103 4.363174 4.550265 5.827811 6.449491 5.647633 5.881069 6.792361 7.052983 6.563128 7.658209 7.891768 8.153035 0.000000 7.805259 2.087003 4.745275 2.781579 4.574798 6.038928 2.807850 2.178713 1.093379 3.212982 4.211374 3.444014 2.567016 2.833210 3.911310 4.237830 4.704223 5.468062 5.038195 5.069225 5.302480 6.260539 5.929708 6.131549 6.395581 1.780817 0.000000 8.666097 2.564566 3.947043 3.424891 5.445191 7.406803 2.112704 4.312595 3.617257 1.094278 2.774222 5.325838 5.320530 2.163970 4.071303 2.842712 4.236869 6.537540 6.133949 4.900717 5.218487 7.614088 6.252004 6.505231 6.925640 4.436201 3.579443 0.000000 8.550631 3.354175 2.449114 2.934517 4.357209 6.276721 2.148926 4.262306 4.187148 1.090424 2.648042 5.287299 5.135044 2.151648 2.978362 2.694238 4.102346 5.504921 4.999193 5.178677 4.681237 6.527496 6.454866 6.057537 6.805571 5.188526 4.209525 1.755621 0.000000 10.970352 2.638663 4.012605 3.436614 5.452178 7.660897 2.143467 4.323757 4.002712 2.740126 1.092208 4.603747 5.754103 4.225683 4.096709 5.184464 6.590375 6.103035 6.569019 7.376522 7.349432 7.410119 8.691758 8.667077 9.248537 4.559985 4.615063 2.537752 2.898364 0.000000 11.341515 2.598432 3.673112 2.712147 4.474963 6.653714 2.154927 3.369709 3.557456 3.476818 1.090754 3.182118 4.856000 4.746733 3.389911 5.996585 7.243342 4.800832 5.755356 8.118993 7.767182 6.153517 9.319316 9.009967 9.700781 4.009822 4.446669 3.733194 3.680956 1.778058 0.000000 10.752138 3.339088 2.559591 2.805554 4.199081 6.380437 2.164725 4.073507 4.362061 2.796620 1.089655 4.362855 5.351026 4.175535 2.898424 5.113478 6.459006 4.804932 5.347605 7.508017 6.904633 6.095033 8.753327 8.234824 9.053857 5.125498 4.956311 3.201796 2.469982 1.772781 1.779778 0.000000 10.800249 3.628524 5.502039 3.435655 4.373323 5.658666 4.180497 2.153450 2.801435 5.541674 4.715543 1.092890 2.729024 5.819236 4.359306 7.353838 7.962939 4.253395 5.258255 8.572959 8.209954 5.091442 9.350016 9.014130 9.540006 2.497391 3.649355 6.059375 6.206593 5.445670 4.092805 5.396430 0.000000 10.918832 3.958276 4.343806 2.804049 3.081943 4.500967 3.881291 2.179192 3.473320 5.260155 4.169776 1.089492 2.833501 5.689377 3.261284 7.158254 7.865565 2.682428 4.170448 8.728639 7.932496 3.706825 9.560900 8.831526 9.591292 3.677547 4.307438 5.975569 5.637067 5.123356 3.541346 4.525282 1.767646 0.000000 11.191731 2.771843 4.594149 2.720592 4.150997 5.959889 3.081076 2.175603 2.712138 4.604975 3.158672 1.091606 3.484317 5.321752 3.679649 6.822817 7.731836 4.143140 5.336443 8.472416 8.106802 5.322858 9.457758 9.127242 9.740333 2.730304 3.775988 5.039001 5.136576 3.879813 2.378437 3.859268 1.774143 1.773359 0.000000 7.189616 3.878944 4.131757 2.720874 2.977674 3.760403 3.797232 2.175730 2.821119 4.193274 5.136435 3.481666 1.091297 3.497277 3.111594 4.736673 4.823101 3.866076 2.941297 5.523532 4.722505 4.235422 6.071176 5.344539 5.974707 3.526045 2.492304 5.043844 4.779135 5.924699 5.299069 5.483651 3.773462 3.770434 4.323116 0.000000 8.395512 3.987393 5.368707 3.445792 3.998182 4.723333 4.414790 2.131335 2.616829 5.203931 5.601369 2.851171 1.093554 4.760098 4.197356 6.137420 6.286483 4.412273 4.233704 6.765624 6.351664 4.811026 7.272312 6.884486 7.314418 2.747662 2.605505 5.871039 5.951146 6.341248 5.461442 6.173791 2.615368 3.322428 3.791305 1.770912 0.000000 8.748529 4.513499 4.436088 3.027713 2.552961 3.076147 4.412133 2.190860 3.461623 5.255601 5.403423 2.715171 1.089262 4.953015 3.248794 6.278198 6.506347 2.769113 2.770224 7.288690 6.295725 3.050440 7.827453 6.901960 7.635309 3.898854 3.644364 6.141267 5.717280 6.345132 5.238543 5.694357 2.912407 2.585654 3.761751 1.781191 1.760600 0.000000 6.595624 2.929541 4.360772 3.339005 4.980295 6.451564 2.922690 3.663456 2.908416 2.171154 4.345573 5.094588 3.989697 1.093375 4.035473 2.155639 2.756638 6.204148 5.227845 3.231753 3.661948 6.964585 4.361228 4.691197 4.961035 3.782750 2.150501 2.473126 3.060179 4.556375 5.041715 4.820409 5.577979 5.782851 5.288442 3.380312 4.365839 4.945560 0.000000 6.517722 3.487365 2.992822 2.613684 3.559451 4.933594 2.819242 3.342962 3.372662 2.166175 4.177486 4.808103 3.460431 1.094357 2.751360 2.152595 2.710993 4.898333 3.654359 3.775809 2.975416 5.556019 4.758067 4.143999 4.887974 4.428572 2.878542 3.067848 2.560658 4.718671 4.874260 4.309716 5.483296 5.187588 5.163665 2.697979 4.205448 4.138703 1.756889 0.000000 6.542375 4.709257 5.035212 5.031016 6.427416 7.881307 4.268398 5.844224 5.198816 2.787211 5.233731 7.201000 6.271007 2.165987 5.312360 1.094150 2.144701 7.754627 6.582071 2.658976 3.394498 8.516946 4.042199 4.563622 4.798631 6.080309 4.602851 2.650531 3.011497 5.136711 6.219983 5.382262 7.848155 7.779771 7.214961 5.555188 6.790808 7.099378 2.491038 3.057556 0.000000 6.532534 5.047216 3.869859 4.556550 5.388652 6.701623 4.158489 5.637429 5.461897 2.736295 5.040382 6.982606 5.954645 2.157594 4.389502 1.094972 2.140690 6.740014 5.420292 3.351941 2.699200 7.404806 4.529153 4.063666 4.789964 6.493201 4.986886 3.163263 2.435134 5.222059 6.035381 4.868807 7.769033 7.328505 7.095819 5.183718 6.700188 6.568308 3.054029 2.506358 1.762762 0.000000 11.107118 5.298274 3.581061 3.356886 2.156572 3.320986 4.604625 3.593357 5.059337 5.693112 4.669812 3.185996 3.924646 6.134564 2.852826 7.367664 8.069841 1.076267 3.238119 9.180203 7.850519 2.241793 9.990857 8.770754 9.787692 5.586188 5.701689 6.599089 5.659803 5.749775 4.264606 4.485604 3.976231 2.231212 3.617888 4.491309 4.769496 3.303804 6.582728 5.436376 8.141362 7.222037 0.000000 7.130978 5.593485 3.165955 3.583082 2.141004 2.143504 4.754536 4.092858 5.087683 4.746243 5.755361 5.158325 3.468090 4.129340 2.768959 4.799672 4.836187 3.242721 1.078684 5.989070 4.110491 3.204647 6.478922 4.775686 5.936325 6.009334 4.872951 5.818907 4.695265 6.661686 6.115741 5.544812 5.813298 4.928117 5.874895 2.837274 4.423993 3.282740 4.692629 3.049913 5.860501 4.662790 4.216186 0.000000 4.877333 5.942253 6.887342 6.445432 7.708857 8.761906 5.935471 6.797165 5.961186 4.717203 7.171535 8.257042 6.807913 3.553705 6.870535 2.741329 2.152511 9.037641 7.577199 1.084892 3.389465 9.584622 2.143027 3.873754 3.377208 6.642754 5.032141 4.602164 5.222323 7.119148 8.019617 7.500203 8.647208 8.933255 8.462603 5.960069 7.028453 7.716011 3.192603 4.169310 2.442297 3.666570 9.564012 6.724844 0.000000 4.876401 6.243829 4.443197 5.122910 5.009285 5.470285 5.435678 5.898330 6.091743 4.437378 6.572367 7.329012 5.565740 3.288857 4.667105 2.722458 2.153435 6.344696 4.401447 3.388784 1.085060 6.544896 3.873045 2.141912 3.377188 7.108782 5.442093 5.186079 4.300058 7.066209 7.368346 6.378752 7.990958 7.488514 7.794172 4.565754 6.298894 5.951781 3.933150 2.777965 3.728606 2.525701 7.141257 3.366013 4.290397 0.000000 10.934048 7.443846 5.301376 5.344325 3.241216 2.157900 6.803255 5.305352 6.824594 7.615597 7.205017 5.171588 4.785636 7.583416 4.625748 8.636784 8.918102 2.198360 3.175804 10.007467 8.296704 1.078409 10.495845 8.861334 9.952869 7.329760 7.172749 8.642863 7.568462 8.296296 6.929936 6.972832 5.596909 4.233626 5.948801 5.135876 5.490369 3.764258 7.999573 6.622856 9.594039 8.476000 2.757617 4.194315 10.624611 7.545731 0.000000 2.872561 7.889502 8.533604 8.098670 8.910342 9.423832 7.928581 8.227128 7.549062 6.843010 9.297064 9.726754 7.798941 5.445359 8.402617 4.692491 3.417020 10.204709 8.433852 2.158942 3.870847 10.457405 1.082848 3.406810 2.152912 8.145652 6.490737 6.923020 7.318725 9.389453 10.069864 9.597162 9.972148 10.330268 10.144761 6.835852 7.872987 8.596001 5.042036 5.675212 4.735748 5.464426 10.903092 7.477794 2.474462 4.955879 11.420325 0.000000 2.872434 8.120275 6.714107 7.090264 6.708835 6.472244 7.561493 7.501454 7.653968 6.653031 8.842490 8.952116 6.741423 5.276461 6.718792 4.681363 3.417767 7.915187 5.747170 3.871704 2.157465 7.762347 3.406624 1.082822 2.154172 8.531992 6.815387 7.324990 6.690538 9.349424 9.558765 8.747149 9.409130 9.108603 9.594217 5.660782 7.229765 7.053830 5.542343 4.746651 5.511520 4.772547 8.851247 4.687300 4.956559 2.473671 8.625282 4.298695 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982970 0.1094947 0.0936986 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= 1.10D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.91D-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= 1322 1322 1322 1322 1322 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77886977550 -1513.84669844992 -0.067828674423 -1513.84664899464 0.000049455276 -1513.84701437129 -0.000365376650 -1513.84705965206 -0.000045280763 -1513.84706422164 -0.000004569587 -1513.84706478904 -0.000000567399 -1513.84706482790 -0.000000038861 -1513.84706483371 -0.000000005810 -1513.84706483402 -0.000000000309 -1513.84706483420 -0.000000000181 -1513.84706483418 0.000000000019 -1513.84706483 12 1.507768948713e+03 -8.328437853646e+03 2.914572775374e+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. PT60705.200S Thu Dec 2 13:26:00 2021 GINC-DEPAZ08 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF381 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8470648 RMSD=2.967e-09 Dipole=2.5546522,1.5309464,-0.9547767 Quadrupole=1.6527979,-3.4781445,1.8253466,-6.2198445,-9.5551366,3.197363 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0944229245 1.4154457267 -1.9099194688 0 3.1560101788 1.5925919684 -0.2001608093 0 1.4527329119 -1.1987884266 2.3783775121 0 2.3435187214 -0.4699011206 0.4080511499 0 1.5214185336 -2.6816493424 0.6308736058 0 0.3259405379 -4.3977075808 -0.1050816781 0 2.6543752887 0.9005755247 0.9508050464 0 2.7118448572 -0.5612383055 -1.0502172068 0 2.708207323 0.9351037477 -1.3867932985 0 1.415717312 1.6216914532 1.514647654 0 3.7828196174 0.8490881084 1.9732694714 0 4.1215825893 -1.1414689238 -1.2110222218 0 1.6947910897 -1.2823415521 -1.9348412954 0 0.1378333448 1.5323796326 0.6793940429 0 1.7811502251 -1.3812925723 1.208215868 0 -1.0688486752 2.1386115126 1.4175507375 0 -2.3420590064 1.983583538 0.6225774929 0 2.41338325 -3.7237741216 0.4449895208 0 0.2802151564 -3.1451202911 0.2971524941 0 -2.8200535625 3.0150107743 -0.1922639512 0 -3.0436587167 0.7715821196 0.6387040818 0 1.6574469869 -4.7672719772 -0.0114942141 0 -3.9665314845 2.852893597 -0.9704629337 0 -4.1909121649 0.5870972725 -0.1299633666 0 -4.6366847344 1.6359161254 -0.9280431305 0 3.4046739743 1.1719741648 -2.1903002496 0 1.7056744313 1.2705237755 -1.6658963207 0 1.7161444024 2.6676213819 1.6296193923 0 1.2198016845 1.2353725342 2.5153467014 0 4.0376584146 1.868415273 2.2715112613 0 4.6616902372 0.3760678573 1.5332884393 0 3.4767876016 0.2925283354 2.8586702117 0 4.3984043694 -1.1178774926 -2.2680089693 0 4.1644981959 -2.1757569272 -0.8713162404 0 4.8497454909 -0.5555981351 -0.6469854001 0 0.6738593019 -0.9981469487 -1.6743392769 0 1.8824447785 -0.9790096367 -2.9685895035 0 1.7946184238 -2.3659952462 -1.887723978 0 0.2635696968 2.0513239996 -0.2747319818 0 -0.0881760433 0.4876226071 0.4448307687 0 -0.8808070287 3.1977297779 1.6177338038 0 -1.1781152404 1.6392371959 2.3858736879 0 3.4605630491 -3.624392498 0.6727813853 0 -0.5957339148 -2.5184810144 0.3571240742 0 -2.2930194357 3.962815853 -0.2221342773 0 -2.6897037611 -0.0432073411 1.2617532431 0 1.9918456974 -5.7593227691 -0.2702965602 0 -4.3290008439 3.6595372404 -1.5953649219 0 -4.727095769 -0.3533582094 -0.106416183