Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization oxpoconazole CONF277 octanol EM64L-G16RevC.01 6-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=n-Octanol) 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-2932890/Gau-30949.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932890/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF277/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF277 octanol 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 1.7348 1.407 1.4038 1.2129 1.4938 1.4879 1.3364 1.429 1.3729 1.3599 1.3013 1.3685 1.5267 1.5279 1.529 1.5217 1.5254 1.098 1.09 1.5252 1.0912 1.0944 1.0865 1.0901 1.091 1.0907 1.0919 1.0882 1.0911 1.0877 1.0904 1.5302 1.0933 1.0928 1.5017 1.0931 1.0933 1.3923 1.3928 1.3602 1.0771 1.0785 1.3873 1.0836 1.3868 1.0837 1.0788 1.3854 1.0818 1.3858 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6212 110.4053 119.942 128.6933 124.803 127.1022 106.992 105.7316 102.136 107.7686 109.8024 111.0931 112.2542 113.1235 98.2778 114.9298 112.3042 109.6135 109.6825 111.2246 104.2544 111.8876 109.1149 111.1463 112.456 107.9966 113.9228 109.1612 108.0951 109.1036 109.4391 106.8818 112.2775 109.3079 111.8011 107.9036 107.8647 107.4992 111.9936 108.346 113.3941 107.3206 108.7968 106.679 109.5889 112.2626 111.9078 106.8226 107.8236 108.2126 111.4114 110.4319 110.5004 108.7307 108.99 106.6376 125.8467 118.1501 115.9976 111.6595 109.4364 109.3259 109.9048 109.7633 106.6188 121.0577 120.8081 118.0841 105.2577 122.4158 132.2954 111.5294 122.2418 126.1742 121.4127 119.7816 118.8054 121.4269 119.7966 118.776 110.4493 121.9329 127.6176 119.0919 120.2075 120.7005 119.0814 120.2263 120.6922 119.5667 119.5301 120.9029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -31.7993 -148.894 87.4853 43.8454 -76.3657 164.1869 7.918 122.5957 -109.6242 177.6602 -67.6622 60.1179 16.062 132.2736 -99.2507 -152.5351 -36.3236 92.1521 -5.9075 173.2133 161.7449 -19.1343 -58.0761 122.7321 108.3279 -70.8638 170.6959 -11.1004 2.0016 -179.7947 -169.9969 7.4691 -1.6411 175.8249 0.5466 -176.7981 0.7812 -179.0484 -61.4062 176.3732 60.4628 -172.5204 65.259 -50.6514 60.1724 -62.0482 -177.9586 169.3998 49.6944 -69.2063 -77.7224 162.5722 43.6715 48.9725 -70.7329 170.3663 -34.8563 85.8518 -152.9289 -155.123 -34.415 86.8043 82.4896 -156.8023 -35.583 -42.5049 -160.6829 81.093 67.018 -51.1601 -169.3842 -171.5178 70.3041 -47.9199 170.1345 -71.336 50.5773 61.9542 -179.5164 -57.6031 -59.4698 59.0596 -179.0271 175.6484 -63.4101 54.3314 -62.0994 58.8422 176.5837 54.5247 175.4662 -66.7922 -179.8121 58.2772 -58.1557 58.2564 -63.6543 179.9128 -57.6192 -179.5299 64.0372 -90.8484 86.5271 30.792 -151.8325 147.7483 -34.8762 177.5523 -2.6359 0.1072 179.919 -177.5346 2.7152 -0.0828 -179.8331 -1.7466 178.0708 -179.6964 0.121 -0.1083 179.7669 -179.9218 -0.0467 0.06 -179.7806 179.8128 -0.0279 179.9231 0.0833 0.0486 -179.7912 -179.8995 -0.0597 -0.0597 179.7802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2303.2247798442 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= 1.42D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.22D-07 NBFU= 701 Berny optimization. local minimum Step number 49 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00163 0.00255 0.00264 0.00393 0.00456 0.00474 0.00509 0.00742 0.00870 0.01323 0.01583 0.01616 0.02179 0.02210 0.02219 0.02232 0.02252 0.02266 0.02270 0.02277 0.02284 0.02389 0.02461 0.02498 0.03512 0.03670 0.03796 0.04231 0.04486 0.04669 0.04830 0.04880 0.04901 0.05166 0.05305 0.05385 0.05471 0.05534 0.05697 0.05773 0.05828 0.05925 0.05968 0.06180 0.07540 0.08148 0.08268 0.08562 0.09155 0.09342 0.10439 0.11076 0.11992 0.12358 0.12590 0.12920 0.14438 0.14901 0.15374 0.15780 0.15864 0.15930 0.15967 0.15992 0.16000 0.16004 0.16010 0.16033 0.16096 0.16159 0.16245 0.16288 0.17001 0.17745 0.18375 0.19100 0.20244 0.22001 0.22072 0.22371 0.22713 0.23300 0.23685 0.24803 0.24898 0.25043 0.25771 0.26136 0.27216 0.28788 0.29582 0.29813 0.30082 0.30200 0.30680 0.31169 0.32222 0.32735 0.33729 0.34103 0.34349 0.34424 0.34453 0.34515 0.34538 0.34659 0.34741 0.34742 0.34788 0.34810 0.34924 0.34989 0.35092 0.35215 0.35549 0.35558 0.35678 0.35776 0.35786 0.35882 0.36213 0.36248 0.36492 0.37746 0.40324 0.41266 0.43114 0.43278 0.44815 0.46771 0.47480 0.47692 0.47888 0.50018 0.50898 0.54248 0.56088 0.61142 0.63955 0.97062 -4.41802350e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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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1.94408 1.89460 1.92959 1.90426 1.89778 1.89273 1.94194 1.88413 1.96660 1.88798 1.90337 1.87705 1.90532 1.95003 1.93443 1.88020 1.89312 1.89912 1.94697 1.92387 1.92045 1.89894 1.90484 1.86684 2.19198 2.05919 2.03201 1.95614 1.90550 1.90437 1.91424 1.91345 1.86801 2.11079 2.10875 2.06280 1.84077 2.12375 2.31844 1.94393 2.12955 2.20922 2.11874 2.08788 2.07657 2.11892 2.08781 2.07645 1.92605 2.12458 2.23255 2.07332 2.10623 2.10363 2.07315 2.10621 2.10382 2.08184 2.08189 2.11945 -0.51528 -2.54996 1.55308 0.75426 -1.33736 2.84922 0.08817 2.08624 -1.95374 3.11136 -1.17375 1.06945 0.32422 2.36184 -1.68173 -2.68332 -0.64570 1.59392 -0.06875 3.07102 2.92802 -0.21539 -1.07264 2.07062 1.86029 -1.27963 3.00142 -0.16026 0.03186 -3.12983 -2.98804 0.12217 -0.02637 3.08384 0.00925 -3.09920 0.01181 -3.12879 -1.11154 3.03136 1.00920 -3.04956 1.09334 -0.92881 1.01669 -1.12359 3.13744 3.01696 0.91999 -1.15409 -1.30168 2.88453 0.81045 0.90594 -1.19103 3.01807 -0.62996 1.46071 -2.67596 -2.72943 -0.63876 1.50776 1.39591 -2.79660 -0.65009 -0.73974 -2.80880 1.40423 1.17646 -0.89260 -2.96275 -2.97220 1.24192 -0.82823 3.01559 -1.18982 0.93143 1.13680 -3.06861 -0.94736 -1.00191 1.07586 -3.08607 3.03955 -1.13201 0.92278 -1.11533 0.99631 3.05109 0.94537 3.05700 -1.17140 3.13103 1.00658 -1.02949 1.00492 -1.11953 3.12759 -1.02634 3.13240 1.09633 -1.57319 1.52333 0.54624 -2.64042 2.59253 -0.59412 3.09910 -0.04512 0.00141 3.14038 -3.09911 0.04492 -0.00137 -3.14053 -0.02737 3.11316 3.13754 -0.00512 -0.00132 3.13749 -3.14030 -0.00150 0.00123 -3.13750 3.14040 0.00168 3.13927 0.00116 0.00046 -3.13764 -3.13922 -0.00112 -0.00049 3.13761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000820 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.191965e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 1.7709 1.429 1.4248 1.2255 1.5131 1.5083 1.3411 1.4465 1.3845 1.3702 1.3142 1.3831 1.5306 1.5303 1.536 1.528 1.5328 1.0963 1.0893 1.5313 1.092 1.0944 1.0884 1.091 1.0918 1.092 1.0941 1.0893 1.0934 1.0889 1.0919 1.5396 1.0943 1.0943 1.5096 1.095 1.095 1.3994 1.3996 1.3666 1.0773 1.0776 1.3941 1.0853 1.3938 1.0853 1.0792 1.3904 1.0831 1.3906 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6541 110.1631 119.6159 129.7932 124.3131 127.8013 107.0341 105.7307 102.3166 107.6991 109.4886 110.5858 111.6209 114.3631 98.3196 114.7663 111.1472 110.1054 109.6835 111.961 104.4443 111.0329 108.3192 111.1149 112.4395 109.3851 114.0196 108.4969 107.0002 109.749 109.7275 107.6271 111.3891 108.5506 110.5577 109.1055 108.735 108.4455 111.2651 107.953 112.678 108.1729 109.0544 107.5471 109.1663 111.7312 110.8349 107.7264 108.4675 108.8113 111.5539 110.2282 110.0346 108.8009 109.1399 106.9616 125.5915 117.984 116.4244 112.0786 109.1767 109.1126 109.6776 109.6329 107.0287 120.9389 120.8228 118.1897 105.4681 121.682 132.837 111.3791 122.0144 126.5788 121.3948 119.6264 118.9787 121.4052 119.6226 118.9721 110.355 121.73 127.9149 118.7926 120.6782 120.529 118.7827 120.6767 120.5404 119.2809 119.2839 121.435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.523 -146.1033 88.9884 43.2148 -76.6265 163.2474 5.0524 119.5346 -111.9392 178.2652 -67.2526 61.2735 18.5746 135.322 -96.358 -153.741 -36.9935 91.3264 -3.9433 175.9553 167.755 -12.3464 -61.4466 118.6468 106.5894 -73.3172 171.9614 -9.1892 1.8254 -179.3253 -171.1961 7.0077 -1.5121 176.6917 0.5321 -177.5713 0.6749 -179.2658 -63.686 173.687 57.8262 -174.7275 62.6455 -53.2153 58.248 -64.379 179.7602 172.8485 52.7014 -66.1339 -74.5904 165.2625 46.4272 51.8993 -68.2478 172.9169 -36.0928 83.6933 -153.3209 -156.3828 -36.5967 86.3891 79.9818 -160.2321 -37.2463 -42.3866 -160.9351 80.4534 67.4032 -51.1453 -169.7568 -170.2969 71.1546 -47.4569 172.778 -68.1743 53.3656 65.1315 -175.8208 -54.281 -57.4088 61.6389 -176.8212 174.1488 -64.8644 52.8654 -63.9114 57.0754 174.8052 54.1585 175.1452 -67.125 179.3946 57.673 -58.9847 57.5791 -64.1424 179.1998 -58.8034 179.4751 62.8173 -90.1166 87.3015 31.3175 -151.2644 148.5616 -34.0204 177.5656 -2.5852 0.0812 179.9304 -177.566 2.5735 -0.0786 -179.9391 -1.567 178.3691 179.7683 -0.2955 -0.0754 179.7647 -179.9256 -0.0855 0.0702 -179.7654 179.9316 0.096 179.8661 0.0662 0.0257 -179.7741 -179.8635 -0.0637 -0.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0592191333 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.014916 0.000000 10.913742 4.132768 0.000000 10.532457 2.257193 2.270669 0.000000 12.515104 4.582767 2.269049 2.345674 0.000000 14.228931 6.386446 4.278671 4.304741 2.200364 0.000000 9.125290 1.406984 2.812080 1.493846 3.736652 5.731372 0.000000 11.217885 2.316397 3.653238 1.487906 2.923906 4.434384 2.448544 0.000000 10.341553 1.403808 4.417665 2.281870 4.289939 5.954649 2.268505 1.529042 0.000000 8.205766 2.370979 3.144737 2.490786 4.321309 6.103497 1.526719 3.560628 3.537666 0.000000 9.134978 2.402186 2.955929 2.508924 4.394425 6.563809 1.527864 3.461705 3.034495 2.548989 0.000000 12.605961 3.624202 4.169996 2.537321 2.954270 4.197164 3.672439 1.521665 2.493081 4.924203 4.275994 0.000000 11.405466 3.017927 4.549401 2.502671 3.460963 4.327497 3.359044 1.525369 2.497164 3.973605 4.679908 2.514519 0.000000 6.703622 2.929057 4.449775 3.864846 5.827700 7.625702 2.558446 4.761644 4.312947 1.525214 3.083106 6.150288 5.145601 0.000000 11.202221 3.528718 1.212946 1.336444 1.428955 3.573306 2.451652 2.546798 3.556398 3.076061 3.035446 3.076154 3.407870 4.531167 0.000000 6.022386 4.291890 5.318344 5.005862 6.683303 8.253024 3.904806 5.936031 5.657500 2.524234 4.515786 7.377097 6.043838 1.530186 5.497360 0.000000 4.521417 5.252402 6.656535 6.317709 8.122419 9.742903 5.065212 7.164605 6.652975 3.860582 5.443872 8.605719 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2.731155 3.321842 2.673572 4.360847 6.526240 2.169575 3.355589 2.882316 3.506438 1.091793 3.862700 4.750519 4.127181 3.201268 5.612063 6.524577 4.867871 5.555039 6.987665 7.240706 6.166643 8.039266 8.262179 8.607198 2.361312 3.883500 3.783300 4.282852 1.771971 1.770895 0.000000 12.845454 3.898883 4.027172 2.717600 3.033657 4.464968 3.764548 2.176624 2.828554 5.124310 4.006215 1.092016 3.484993 6.328642 3.072751 7.632951 8.849311 3.151904 3.929487 9.609005 9.430251 4.039636 10.790721 10.630056 11.242360 2.512912 3.514453 5.381233 5.274218 4.487238 4.879368 3.310102 0.000000 13.130854 4.005229 5.313224 3.448084 4.019524 4.946444 4.405520 2.135980 2.647218 5.655345 5.031820 1.094069 2.845094 6.788093 4.178972 8.016039 9.200756 4.379935 4.432679 10.152899 9.550150 4.895827 11.294120 10.749788 11.549431 2.681110 2.759632 6.150294 5.518810 5.731071 5.732523 4.460617 1.770517 0.000000 13.473024 4.505109 4.380283 3.014180 2.555204 3.196978 4.397189 2.192039 3.474872 5.432267 5.121707 1.089345 2.730508 6.810066 3.218450 7.888445 9.235619 2.850472 2.816921 10.132426 9.776345 3.183866 11.388753 11.069734 11.798983 3.677577 3.914070 5.644723 5.243932 5.532097 6.039911 4.702069 1.776482 1.761336 0.000000 12.002700 3.551248 5.563831 3.444197 4.397888 5.067943 4.184046 2.155386 2.775991 4.830998 5.443432 2.750610 1.093438 5.897783 4.404133 6.767264 7.972240 5.362544 4.238434 9.144921 8.135511 5.677446 10.291696 9.396678 10.385720 3.655578 2.475480 5.486979 4.221298 6.168182 6.003938 5.384018 3.788972 2.624633 2.969543 0.000000 12.113572 3.924283 4.482049 2.845208 3.091560 3.564807 3.947460 2.184311 3.471554 4.330512 5.274099 2.820780 1.088896 5.669273 3.352286 6.377329 7.763945 4.201570 2.627308 8.849020 8.175315 4.386985 10.118505 9.528696 10.403548 4.317111 3.682444 4.670801 3.665121 5.719048 6.033540 5.359830 3.773262 3.285960 2.580269 1.762480 0.000000 10.517302 2.706135 4.672597 2.717530 4.112523 5.152075 3.114359 2.175373 2.712228 3.304965 4.595470 3.485767 1.091859 4.356087 3.710895 5.066346 6.326822 5.366253 4.012286 7.509009 6.576818 5.859134 8.696169 7.896719 8.846962 3.778920 2.771326 3.990041 2.529115 5.219857 5.090657 4.886529 4.324422 3.800890 3.768018 1.773168 1.773299 0.000000 6.578264 3.442946 4.434705 4.264762 6.191175 8.199847 2.864201 5.295324 4.790715 2.168193 2.816507 6.583957 5.854895 1.094330 4.772212 2.157327 2.743454 7.221360 6.940776 3.138514 3.716242 8.349135 4.285015 4.728654 4.944231 5.076019 5.465872 2.481015 3.068819 2.894059 2.342965 3.869040 6.533333 7.207599 7.244905 6.664882 6.427614 5.230740 0.000000 6.598666 2.611429 5.128804 4.150196 6.346237 8.199971 2.769990 4.737224 4.026110 2.165750 3.350932 6.169228 4.997834 1.094343 5.049276 2.161702 2.758270 7.515665 6.900282 3.766129 3.114256 8.528835 4.774317 4.273515 4.964025 4.558602 4.400793 3.064973 2.544221 3.895055 2.888678 4.236084 6.358076 6.593462 6.883318 5.630770 5.731598 4.213355 1.758943 0.000000 6.536803 4.913474 4.964442 5.165454 6.564896 8.162709 4.217871 6.264405 6.226403 2.753806 4.759052 7.657495 6.318095 2.162664 5.374113 1.095004 2.142697 7.749501 6.912423 2.671641 3.378982 8.619743 4.047317 4.550012 4.794548 6.815092 6.817338 2.578247 3.021809 4.579295 4.667638 5.838515 7.831736 8.383943 8.039921 7.231041 6.585365 5.506460 2.505959 3.062043 0.000000 6.535836 4.377686 5.608293 5.085583 6.729515 8.183152 4.164102 5.813807 5.667712 2.763226 5.099450 7.317932 5.548406 2.161849 5.637829 1.095017 2.142139 8.042169 6.891790 3.370605 2.680626 8.813115 4.543464 4.052785 4.793640 6.446192 6.004424 3.157620 2.503232 5.276216 4.965279 6.094381 7.699133 7.874835 7.731744 6.304228 5.925634 4.565663 3.058354 2.501205 1.760790 0.000000 13.766660 5.808288 3.067297 3.719295 2.155026 3.318417 4.905301 4.250876 5.305046 5.799294 4.888217 3.630466 5.260708 7.162151 2.784662 8.213594 9.550901 1.077338 3.238719 10.045502 10.480052 2.242846 11.335959 11.726387 12.099963 5.120258 6.212256 5.445051 6.083038 4.644096 5.961154 4.476946 3.069628 4.592915 3.342370 5.948049 4.986394 5.958357 7.192383 7.638205 7.991291 8.410914 0.000000 12.562466 5.084896 3.646675 3.233960 2.145719 2.139196 4.478446 3.481622 4.923235 4.537022 5.613200 3.896847 3.052415 6.024764 2.840057 6.517653 8.018782 3.242001 1.077565 8.907900 8.721368 3.202856 10.273523 10.110385 10.797194 5.593731 5.463520 4.359020 4.016660 5.650000 6.530645 5.823750 4.492788 4.729520 3.324218 3.897883 2.145553 3.404892 6.655694 6.457521 6.362481 6.175540 4.216739 0.000000 4.876340 6.373253 6.532437 6.962836 8.492427 10.291437 5.744006 8.109420 7.758613 4.599476 5.693872 9.438807 8.422113 3.456727 7.165772 2.735139 2.153543 9.522594 9.065240 1.085311 3.388853 10.549321 2.141831 3.872626 3.377274 8.110948 8.364848 4.447789 5.190003 5.404945 5.226210 6.750731 9.416326 10.130324 9.966475 9.284500 8.821945 7.643125 3.038908 4.107195 2.471178 3.695622 9.541275 8.650087 0.000000 4.876277 5.270062 7.666982 6.773106 8.771386 10.314033 5.592818 7.195063 6.566361 4.577738 6.307317 8.704532 6.940255 3.410357 7.608582 2.732927 2.153744 10.063303 9.008989 3.388802 1.085327 10.905728 3.872416 2.141559 3.377166 7.265030 6.607489 5.257477 4.443950 6.724300 5.783452 7.211277 9.087434 9.022091 9.309072 7.418212 7.571587 5.911992 4.038538 2.975416 3.708554 2.489192 10.342598 8.303290 4.291388 0.000000 15.829016 7.678109 5.100661 5.497548 3.245259 2.155841 6.939286 5.625690 7.012368 7.607085 7.331602 4.794404 6.034998 9.108536 4.604523 9.934894 11.391948 2.201099 3.175997 12.025105 12.261332 1.079197 13.382037 13.596612 14.097123 7.070302 7.685575 7.239735 7.543982 7.153347 8.418236 7.003844 4.719197 5.551686 3.908588 6.540335 5.332349 6.867279 9.363225 9.578937 9.659401 9.887890 2.762950 4.191295 11.547512 11.982969 0.000000 2.872609 8.145678 8.891708 9.139031 10.852946 12.701132 7.783031 10.151615 9.550002 6.770026 7.600619 11.502055 10.456183 5.390538 9.484481 4.688602 3.417504 11.876194 11.452525 2.158104 3.870231 12.946384 1.083114 3.405749 2.153235 9.837568 10.017700 6.803951 7.318860 7.438810 6.885403 8.580809 11.463103 12.080987 12.134002 11.207287 10.974691 9.614360 4.935122 5.665911 4.745651 5.484350 11.833933 11.011434 2.472588 4.955511 13.947557 0.000000 2.873089 7.313328 9.756761 8.994899 11.072715 12.719221 7.671801 9.435865 8.607767 6.755096 8.071022 10.906396 9.301968 5.360775 9.823650 4.687214 3.417654 12.314448 11.407735 3.870480 2.157892 13.238631 3.405814 1.083136 2.153558 9.151378 8.602211 7.359490 6.809134 8.447616 7.317962 8.948108 11.193888 11.166323 11.599004 9.714802 9.995432 8.302367 5.607216 4.906434 5.493525 4.754300 12.489820 10.740463 4.955744 2.472236 14.310489 4.298242 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5877888 0.0649848 0.0627675 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= 703 703 703 703 703 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 2286.3983426345 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 -0.0587294862 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.0326148600 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 -0.0591377933 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2286.6219006952 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 -0.0589709649 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.0927689790 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 -0.0589154127 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2589861699 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 -0.0589706378 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2610818971 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 -0.0589798979 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2120948534 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 -0.0589851624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2099754475 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 -0.0589928049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2288106863 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 -0.0589973501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2089473764 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 -0.0589976532 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2393641167 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 -0.0590006352 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2537226970 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 -0.0590049271 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2591310958 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 -0.0590072319 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.9684258596 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 -0.0591456757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.0065469552 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 -0.0590175405 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.1802804186 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 -0.0590102894 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2257822835 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 -0.0590083833 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2518745242 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 -0.0590136316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2297.7475482502 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 -0.0580054138 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2290.3662252000 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 -0.0593510562 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2613444185 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 -0.0590192949 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.1235918484 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 -0.0589171502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.1741050821 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 -0.0590202865 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2286.7975206826 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 -0.0589546782 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2286.2765783067 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 -0.0590362241 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2286.7466610316 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 -0.0589809684 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2286.9829685926 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 -0.0589961243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2036707006 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 -0.0590186256 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2581158461 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 -0.0590163334 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.1989564859 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 -0.0590334979 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.3920466852 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 -0.0590151025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.0991361393 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 -0.0591034069 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.1197373257 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 -0.0590325341 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.2691683628 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 -0.0590135519 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2286.4123658483 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 -0.0590318772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2286.9580372901 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 -0.0590325612 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.0879675153 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 -0.0590327003 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.1295946395 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 -0.0590327253 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.3103898711 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 -0.0590893952 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5057201153 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 -0.0590695893 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5615198931 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 -0.0590707837 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5951228432 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 -0.0590727258 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5984398909 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 -0.0590744013 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5945898868 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 -0.0590725613 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5812871534 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 -0.0590715913 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5785107435 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 -0.0590718086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5860540289 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 -0.0590723204 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5901620308 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 -0.0590730160 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.49D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.33D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04641762532 -1513.31426052015 -0.267842894827 -1513.69576879326 -0.381508273108 -1513.33483857696 0.360930216296 -1513.74348674779 -0.408648170830 -1513.77582075321 -0.032334005421 -1513.77621186484 -0.000391111636 -1513.77622170184 -0.000009836996 -1513.77622442666 -0.000002724819 -1513.77622456383 -0.000000137169 -1513.77622457596 -0.000000012131 -1513.77622457703 -0.000000001069 -1513.77622457742 -0.000000000386 -1513.77622457731 0.000000000104 -1513.77622457723 0.000000000085 -1513.77622457723 0.000000000001 -1513.77622458 16 1.508736258468e+03 -8.151037301905e+03 2.825362671968e+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. 5.94588440e-01 1.97859753e+00 5.14980787e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010303526 0.011100273 0.003060392 -0.006731233 0.013685120 -0.003624523 -0.014751625 -0.006815847 0.011323500 -0.000344449 -0.004045305 -0.000414427 -0.000310930 0.002306065 0.000902690 0.005350309 -0.008436625 -0.011733122 -0.009607155 -0.004266589 0.005182845 0.006996403 0.002244915 -0.002477007 0.012673654 0.005773526 0.001423536 -0.001933784 -0.002463811 -0.002325201 -0.000013848 0.000524218 0.007102188 0.005501813 -0.001872640 0.001569485 -0.000229676 -0.000391361 -0.006467074 0.000814461 0.001474059 0.001985465 0.005406395 0.005174187 -0.004529844 -0.000869991 -0.002089148 -0.002118084 0.000719533 -0.002141282 -0.001245244 0.004018412 -0.002683999 0.009761740 -0.009949808 0.008382166 -0.010851513 -0.000486279 -0.003948043 0.002688006 0.002975029 0.001047144 -0.003645613 0.008932131 -0.008456852 0.005971283 -0.003019661 -0.001575937 0.003862231 0.000887098 0.003977107 -0.003103971 0.005172764 -0.005500690 -0.001480833 -0.001520557 -0.000863266 0.000406028 -0.001043611 -0.000114533 -0.000794918 0.001090508 -0.001238864 0.001020452 0.001726600 0.000774823 -0.000053099 -0.000426136 -0.001984951 -0.001197518 -0.000391151 0.001485205 -0.001694609 0.001486607 -0.000212623 -0.001331713 -0.001365543 -0.000549740 0.001151728 0.000472181 0.001841436 -0.000709322 -0.001043242 -0.001355471 -0.000822609 0.001462142 0.001347778 0.000508770 0.000028502 -0.001349138 0.000610134 -0.001757710 0.000721208 0.001064592 -0.000108724 -0.000255012 0.000824565 0.001102840 0.000611530 -0.000401574 -0.000541258 -0.001168349 0.000704942 0.000528187 0.000369622 -0.001288661 -0.000784911 0.000532882 0.000198040 0.000098313 0.000561876 0.000806245 0.000254621 -0.001201507 0.000470196 0.001010974 -0.000161387 -0.000758506 0.000414041 -0.000427511 0.000012312 -0.001054276 0.000460915 0.000680771 -0.000534431 0.001174425 -0.000223149 0.014751625 0.004197959 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77992904133 -1513.77993229456 -0.000003253230 -1513.77993232067 -0.000000026109 -1513.77993232618 -0.000000005506 -1513.77993232714 -0.000000000964 -1513.77993232737 -0.000000000230 -1513.77993232742 -0.000000000050 -1513.77993232732 0.000000000102 -1513.77993232732 -0.000000000005 -1513.77993233 9 1.508074836669e+03 -8.119268792350e+03 2.809886043629e+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) PT590819.500S Mon Dec 6 15:57:54 2021 6.59385478e-01 2.03691577e+00 5.01901792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7799323 1.582E-9 4.826E-6 5.8999345,-19.1933636,13.2934291,23.8082219,8.1807135,-10.6454236 C01 [X(C19H24Cl1N3O2)] 1.7374942 1.3312657 0.2111067 -0.000004018 -0.000003513 0.000003015 -0.000005770 -0.000012387 -0.000000502 0.000002769 0.000003064 -0.000004861 0.000007422 -0.000022851 -0.000004807 0.000001049 -0.000007768 -0.000010726 0.000002726 0.000003133 0.000000859 -0.000010922 0.000029744 0.000007034 -0.000004236 -0.000000822 0.000000053 0.000005408 0.000004622 0.000004306 0.000005101 -0.000004497 0.000001454 0.000003270 -0.000002525 -0.000004339 0.000001235 0.000001981 0.000001504 0.000001288 0.000008658 -0.000003573 -0.000002092 -0.000003636 0.000003701 0.000000970 0.000017867 0.000005045 -0.000000511 -0.000002600 0.000000349 -0.000001802 -0.000001491 -0.000000537 0.000001126 -0.000000376 -0.000008293 0.000002427 0.000004859 0.000005349 0.000000196 -0.000003179 -0.000001433 -0.000002402 -0.000002401 0.000003222 0.000004792 0.000005221 -0.000000977 -0.000002628 -0.000001006 0.000000323 -0.000003302 -0.000002318 0.000002931 0.000001270 -0.000008350 0.000000523 -0.000001015 0.000000228 -0.000000359 -0.000001393 0.000002027 0.000002677 -0.000002464 -0.000001836 -0.000003007 0.000001561 0.000001989 0.000001042 0.000000596 -0.000004577 -0.000001814 -0.000000445 -0.000003852 0.000001615 -0.000001751 -0.000001404 0.000000182 -0.000000151 0.000002000 -0.000000230 -0.000000228 0.000002356 0.000001278 0.000001904 0.000004818 -0.000000850 -0.000000670 0.000004247 0.000001934 0.000000076 0.000003657 0.000004362 0.000001717 0.000002065 0.000001104 -0.000000340 -0.000000301 -0.000001272 -0.000001098 -0.000001284 -0.000000372 0.000000726 -0.000000884 -0.000000973 -0.000000232 -0.000000056 0.000000541 0.000001701 -0.000000205 -0.000002761 0.000002135 0.000001675 -0.000002228 -0.000000830 -0.000003527 -0.000000806 -0.000001949 -0.000000509 0.000001814 0.000003351 0.000002195 -0.000004030 -0.000001637 -0.000005729 -0.000000428 -0.000002931 -0.000002522 0.000002962 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-DEPAZ09 PAULAPLA Optimization oxpoconazole CONF277 octanol 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 CONF277 octanol 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/octanol/CONF277/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 1.7709 1.429 1.4248 1.2255 1.5131 1.5083 1.3411 1.4465 1.3845 1.3702 1.3142 1.3831 1.5306 1.5303 1.536 1.528 1.5328 1.0963 1.0893 1.5313 1.092 1.0944 1.0884 1.091 1.0918 1.092 1.0941 1.0893 1.0934 1.0889 1.0919 1.5396 1.0943 1.0943 1.5096 1.095 1.095 1.3994 1.3996 1.3666 1.0773 1.0776 1.3941 1.0853 1.3938 1.0853 1.0792 1.3904 1.0831 1.3906 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6541 110.1631 119.6159 129.7932 124.3131 127.8013 107.0341 105.7307 102.3166 107.6991 109.4886 110.5858 111.6209 114.3631 98.3196 114.7663 111.1472 110.1054 109.6835 111.961 104.4443 111.0329 108.3192 111.1149 112.4395 109.3851 114.0196 108.4969 107.0002 109.749 109.7275 107.6271 111.3891 108.5506 110.5577 109.1055 108.735 108.4455 111.2651 107.953 112.678 108.1729 109.0544 107.5471 109.1663 111.7312 110.8349 107.7264 108.4675 108.8113 111.5539 110.2282 110.0346 108.8009 109.1399 106.9616 125.5915 117.984 116.4244 112.0786 109.1767 109.1126 109.6776 109.6329 107.0287 120.9389 120.8228 118.1897 105.4681 121.682 132.837 111.3791 122.0144 126.5788 121.3948 119.6264 118.9787 121.4052 119.6226 118.9721 110.355 121.73 127.9149 118.7926 120.6782 120.529 118.7827 120.6767 120.5404 119.2809 119.2839 121.435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -29.523 -146.1033 88.9884 43.2148 -76.6265 163.2474 5.0524 119.5346 -111.9392 178.2652 -67.2526 61.2735 18.5746 135.322 -96.358 -153.741 -36.9935 91.3264 -3.9433 175.9553 167.755 -12.3464 -61.4466 118.6468 106.5894 -73.3172 171.9614 -9.1892 1.8254 -179.3253 -171.1961 7.0077 -1.5121 176.6917 0.5321 -177.5713 0.6749 -179.2658 -63.686 173.687 57.8262 -174.7275 62.6455 -53.2153 58.248 -64.379 179.7602 172.8485 52.7014 -66.1339 -74.5904 165.2625 46.4272 51.8993 -68.2478 172.9169 -36.0928 83.6933 -153.3209 -156.3828 -36.5967 86.3891 79.9818 -160.2321 -37.2463 -42.3866 -160.9351 80.4534 67.4032 -51.1453 -169.7568 -170.2969 71.1546 -47.4569 172.778 -68.1743 53.3656 65.1315 -175.8208 -54.281 -57.4088 61.6389 -176.8212 174.1488 -64.8644 52.8654 -63.9114 57.0754 174.8052 54.1585 175.1452 -67.125 179.3946 57.673 -58.9847 57.5791 -64.1424 179.1998 -58.8034 179.4751 62.8173 -90.1166 87.3015 31.3175 -151.2644 148.5616 -34.0204 177.5656 -2.5852 0.0812 179.9304 -177.566 2.5735 -0.0786 -179.9391 -1.567 178.3691 179.7683 -0.2955 -0.0754 179.7647 -179.9256 -0.0855 0.0702 -179.7654 179.9316 0.096 179.8661 0.0662 0.0257 -179.7741 -179.8635 -0.0637 -0.0277 179.7721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00153 0.00213 0.00237 0.00341 0.00389 0.00411 0.00561 0.00592 0.00766 0.01150 0.01157 0.01360 0.01568 0.01720 0.01741 0.02009 0.02076 0.02226 0.02447 0.02541 0.02612 0.02634 0.02865 0.02903 0.03740 0.03782 0.03877 0.03892 0.03996 0.04280 0.04349 0.04406 0.04429 0.04476 0.04514 0.04597 0.04664 0.04694 0.04829 0.04969 0.05283 0.05519 0.06088 0.06598 0.06820 0.07029 0.07452 0.07801 0.08143 0.08742 0.09374 0.09936 0.10074 0.10311 0.10603 0.11219 0.11519 0.11582 0.11855 0.12009 0.12098 0.12280 0.12332 0.12469 0.12574 0.13656 0.13852 0.14269 0.14467 0.15047 0.15097 0.15221 0.15322 0.15482 0.16615 0.17074 0.17951 0.18058 0.18708 0.19332 0.19664 0.20156 0.20258 0.20730 0.22395 0.22607 0.23489 0.23725 0.24093 0.24825 0.24932 0.26503 0.26844 0.27224 0.27714 0.28388 0.29175 0.29596 0.30182 0.31049 0.31861 0.32575 0.32657 0.32760 0.32984 0.33148 0.33332 0.33415 0.33513 0.33715 0.33809 0.33931 0.33969 0.34107 0.34239 0.34504 0.34621 0.34906 0.35009 0.35108 0.35306 0.35560 0.35923 0.35949 0.36076 0.36997 0.37401 0.37522 0.40097 0.40886 0.41704 0.43149 0.46093 0.46121 0.46190 0.50156 0.51337 0.57055 0.71081 0.77188 Angle between quadratic step and forces= 75.70 degrees. 1 2 0.00014287 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34646 2.70034 2.69251 2.31578 2.85933 2.85035 2.53428 2.73340 2.61627 2.58933 2.48351 2.61369 2.89236 2.89177 2.90260 2.88753 2.89662 2.07161 2.05854 2.89364 2.06350 2.06810 2.05672 2.06170 2.06319 2.06361 2.06749 2.05856 2.06630 2.05772 2.06331 2.90950 2.06798 2.06801 2.85273 2.06926 2.06928 2.64445 2.64493 2.58252 2.03587 2.03630 2.63444 2.05094 2.63399 2.05097 2.03939 2.62752 2.04679 2.62791 2.04683 1.87892 1.92271 2.08769 2.26532 2.16967 2.23055 1.86810 1.84535 1.78576 1.87970 1.91094 1.93009 1.94815 1.99601 1.71600 2.00305 1.93989 1.92170 1.91434 1.95409 1.82290 1.93789 1.89053 1.93932 1.96244 1.90913 1.99002 1.89363 1.86751 1.91548 1.91511 1.87845 1.94411 1.89457 1.92960 1.90425 1.89778 1.89273 1.94194 1.88413 1.96660 1.88797 1.90336 1.87705 1.90531 1.95008 1.93443 1.88018 1.89312 1.89912 1.94698 1.92385 1.92047 1.89893 1.90485 1.86683 2.19199 2.05921 2.03199 1.95614 1.90549 1.90437 1.91424 1.91346 1.86800 2.11078 2.10876 2.06280 1.84077 2.12375 2.31844 1.94393 2.12955 2.20922 2.11874 2.08787 2.07657 2.11892 2.08781 2.07646 1.92606 2.12459 2.23254 2.07332 2.10623 2.10363 2.07315 2.10621 2.10383 2.08184 2.08190 2.11944 -0.51527 -2.54998 1.55314 0.75424 -1.33738 2.84920 0.08818 2.08627 -1.95371 3.11131 -1.17378 1.06942 0.32419 2.36181 -1.68176 -2.68329 -0.64566 1.59395 -0.06882 3.07100 2.92788 -0.21549 -1.07244 2.07078 1.86034 -1.27963 3.00129 -0.16038 0.03186 -3.12982 -2.98794 0.12231 -0.02639 3.08385 0.00929 -3.09920 0.01178 -3.12878 -1.11153 3.03141 1.00926 -3.04957 1.09337 -0.92878 1.01662 -1.12363 3.13741 3.01678 0.91981 -1.15425 -1.30185 2.88437 0.81031 0.90581 -1.19115 3.01797 -0.62994 1.46072 -2.67595 -2.72939 -0.63873 1.50777 1.39595 -2.79658 -0.65007 -0.73979 -2.80885 1.40418 1.17641 -0.89265 -2.96281 -2.97224 1.24188 -0.82828 3.01555 -1.18987 0.93141 1.13676 -3.06865 -0.94738 -1.00197 1.07580 -3.08611 3.03947 -1.13210 0.92267 -1.11546 0.99615 3.05093 0.94524 3.05686 -1.17155 3.13103 1.00658 -1.02948 1.00495 -1.11950 3.12763 -1.02631 3.13243 1.09637 -1.57283 1.52370 0.54659 -2.64006 2.59289 -0.59377 3.09910 -0.04512 0.00142 3.14038 -3.09911 0.04492 -0.00137 -3.14053 -0.02735 3.11313 3.13755 -0.00516 -0.00132 3.13749 -3.14029 -0.00149 0.00123 -3.13750 3.14040 0.00168 3.13925 0.00116 0.00045 -3.13765 -3.13921 -0.00111 -0.00048 3.13762 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00002 -0.00000 0.00011 -0.00002 -0.00003 0.00003 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00005 -0.00006 0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00008 -0.00003 -0.00013 0.00006 0.00006 0.00005 0.00007 0.00008 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 0.00005 0.00006 0.00006 0.00007 0.00003 -0.00003 -0.00006 -0.00007 -0.00004 0.00010 0.00013 0.00014 0.00015 -0.00000 0.00001 -0.00013 -0.00015 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00005 0.00002 0.00002 0.00015 0.00012 0.00012 0.00020 0.00019 0.00017 0.00018 0.00018 0.00016 0.00009 0.00008 0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00004 0.00004 0.00005 0.00006 0.00006 0.00006 0.00004 0.00003 0.00004 0.00007 0.00008 0.00005 0.00006 0.00007 0.00004 0.00007 0.00008 0.00005 0.00020 0.00022 0.00023 0.00025 0.00027 0.00028 0.00023 0.00025 0.00026 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00029 -0.00029 -0.00029 -0.00028 -0.00029 -0.00029 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00007 0.00002 -0.00000 0.00011 -0.00002 -0.00003 0.00003 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00001 0.00003 0.00006 -0.00005 -0.00006 0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00008 -0.00003 -0.00013 0.00006 0.00006 0.00005 0.00007 0.00008 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 0.00005 0.00006 0.00006 0.00007 0.00003 -0.00003 -0.00006 -0.00007 -0.00004 0.00010 0.00013 0.00014 0.00015 -0.00000 0.00001 -0.00013 -0.00015 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00005 0.00002 0.00002 0.00015 0.00012 0.00012 0.00020 0.00019 0.00017 0.00018 0.00018 0.00016 0.00009 0.00008 0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00004 0.00004 0.00005 0.00006 0.00006 0.00006 0.00004 0.00003 0.00004 0.00007 0.00008 0.00005 0.00006 0.00007 0.00004 0.00007 0.00008 0.00005 0.00020 0.00022 0.00023 0.00025 0.00027 0.00028 0.00023 0.00025 0.00026 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00029 -0.00029 -0.00029 -0.00028 -0.00029 -0.00029 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 3.34647 2.70027 2.69253 2.31577 2.85944 2.85033 2.53424 2.73343 2.61626 2.58931 2.48351 2.61368 2.89235 2.89174 2.90261 2.88753 2.89662 2.07160 2.05854 2.89364 2.06350 2.06810 2.05672 2.06170 2.06319 2.06361 2.06749 2.05856 2.06629 2.05771 2.06331 2.90950 2.06798 2.06801 2.85273 2.06925 2.06928 2.64444 2.64493 2.58251 2.03587 2.03630 2.63444 2.05094 2.63398 2.05097 2.03939 2.62751 2.04679 2.62791 2.04683 1.87893 1.92268 2.08768 2.26535 2.16966 2.23059 1.86810 1.84535 1.78575 1.87973 1.91100 1.93003 1.94809 1.99605 1.71602 2.00304 1.93989 1.92170 1.91432 1.95409 1.82288 1.93790 1.89052 1.93933 1.96245 1.90913 1.99004 1.89366 1.86748 1.91547 1.91508 1.87845 1.94408 1.89460 1.92960 1.90425 1.89777 1.89273 1.94194 1.88414 1.96660 1.88797 1.90337 1.87704 1.90532 1.95003 1.93443 1.88021 1.89312 1.89912 1.94696 1.92387 1.92045 1.89894 1.90485 1.86683 2.19199 2.05919 2.03201 1.95615 1.90549 1.90437 1.91423 1.91345 1.86800 2.11079 2.10875 2.06280 1.84077 2.12375 2.31844 1.94393 2.12956 2.20920 2.11874 2.08788 2.07657 2.11892 2.08781 2.07645 1.92605 2.12459 2.23255 2.07332 2.10623 2.10363 2.07315 2.10621 2.10383 2.08184 2.08189 2.11945 -0.51535 -2.55001 1.55301 0.75430 -1.33732 2.84926 0.08825 2.08635 -1.95368 3.11131 -1.17378 1.06939 0.32415 2.36178 -1.68179 -2.68324 -0.64560 1.59401 -0.06876 3.07103 2.92785 -0.21555 -1.07251 2.07074 1.86043 -1.27950 3.00143 -0.16023 0.03186 -3.12981 -2.98807 0.12216 -0.02638 3.08384 0.00927 -3.09920 0.01179 -3.12879 -1.11151 3.03141 1.00925 -3.04952 1.09339 -0.92876 1.01677 -1.12351 3.13752 3.01697 0.92000 -1.15408 -1.30166 2.88455 0.81046 0.90590 -1.19107 3.01803 -0.62994 1.46072 -2.67594 -2.72940 -0.63874 1.50778 1.39595 -2.79657 -0.65005 -0.73975 -2.80881 1.40422 1.17647 -0.89260 -2.96275 -2.97221 1.24192 -0.82824 3.01562 -1.18978 0.93146 1.13681 -3.06858 -0.94734 -1.00190 1.07588 -3.08606 3.03967 -1.13188 0.92290 -1.11521 0.99642 3.05120 0.94547 3.05711 -1.17129 3.13105 1.00660 -1.02946 1.00494 -1.11951 3.12762 -1.02632 3.13241 1.09636 -1.57313 1.52341 0.54631 -2.64035 2.59260 -0.59405 3.09910 -0.04512 0.00141 3.14037 -3.09911 0.04493 -0.00136 -3.14052 -0.02736 3.11315 3.13753 -0.00514 -0.00132 3.13748 -3.14030 -0.00150 0.00123 -3.13750 3.14039 0.00167 3.13927 0.00117 0.00047 -3.13763 -3.13923 -0.00112 -0.00050 3.13760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000875 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.986494e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 1.7709 1.429 1.4248 1.2255 1.5131 1.5083 1.3411 1.4465 1.3845 1.3702 1.3142 1.3831 1.5306 1.5303 1.536 1.528 1.5328 1.0963 1.0893 1.5313 1.092 1.0944 1.0884 1.091 1.0918 1.092 1.0941 1.0893 1.0934 1.0889 1.0919 1.5396 1.0943 1.0943 1.5096 1.095 1.095 1.3994 1.3996 1.3666 1.0773 1.0776 1.3941 1.0853 1.3938 1.0853 1.0792 1.3904 1.0831 1.3906 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6541 110.1631 119.6159 129.7932 124.3131 127.8013 107.0341 105.7307 102.3166 107.6991 109.4886 110.5858 111.6209 114.3631 98.3196 114.7663 111.1472 110.1054 109.6835 111.961 104.4443 111.0329 108.3192 111.1149 112.4395 109.3851 114.0196 108.4969 107.0002 109.749 109.7275 107.6271 111.3891 108.5506 110.5577 109.1055 108.735 108.4455 111.2651 107.953 112.678 108.1729 109.0544 107.5471 109.1663 111.7312 110.8349 107.7264 108.4675 108.8113 111.5539 110.2282 110.0346 108.8009 109.1399 106.9616 125.5915 117.984 116.4244 112.0786 109.1767 109.1126 109.6776 109.6329 107.0287 120.9389 120.8228 118.1897 105.4681 121.682 132.837 111.3791 122.0144 126.5788 121.3948 119.6264 118.9787 121.4052 119.6226 118.9721 110.355 121.73 127.9149 118.7926 120.6782 120.529 118.7827 120.6767 120.5404 119.2809 119.2839 121.435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.523 -146.1033 88.9884 43.2148 -76.6265 163.2474 5.0524 119.5346 -111.9392 178.2652 -67.2526 61.2735 18.5746 135.322 -96.358 -153.741 -36.9935 91.3264 -3.9433 175.9553 167.755 -12.3464 -61.4466 118.6468 106.5894 -73.3172 171.9614 -9.1892 1.8254 -179.3253 -171.1961 7.0077 -1.5121 176.6917 0.5321 -177.5713 0.6749 -179.2658 -63.686 173.687 57.8262 -174.7275 62.6455 -53.2153 58.248 -64.379 179.7602 172.8485 52.7014 -66.1339 -74.5904 165.2625 46.4272 51.8993 -68.2478 172.9169 -36.0928 83.6933 -153.3209 -156.3828 -36.5967 86.3891 79.9818 -160.2321 -37.2463 -42.3866 -160.9351 80.4534 67.4032 -51.1453 -169.7568 -170.2969 71.1546 -47.4569 172.778 -68.1743 53.3656 65.1315 -175.8208 -54.281 -57.4088 61.6389 -176.8212 174.1488 -64.8644 52.8654 -63.9114 57.0754 174.8052 54.1585 175.1452 -67.125 179.3946 57.673 -58.9847 57.5791 -64.1424 179.1998 -58.8034 179.4751 62.8173 -90.1166 87.3015 31.3175 -151.2644 148.5616 -34.0204 177.5656 -2.5852 0.0812 179.9304 -177.566 2.5735 -0.0786 -179.9391 -1.567 178.3691 179.7683 -0.2955 -0.0754 179.7647 -179.9256 -0.0855 0.0702 -179.7654 179.9316 0.096 179.8661 0.0662 0.0257 -179.7741 -179.8635 -0.0637 -0.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5901620308 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 -0.0590730160 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.135800 0.000000 10.904467 4.167168 0.000000 10.627435 2.292114 2.283245 0.000000 12.614277 4.643546 2.292911 2.370069 0.000000 14.421606 6.488542 4.321719 4.359612 2.217552 0.000000 9.202862 1.428956 2.821231 1.513091 3.778122 5.815526 0.000000 11.335847 2.341187 3.702955 1.508339 2.965026 4.475839 2.477476 0.000000 10.500174 1.424814 4.469688 2.303217 4.323296 5.996849 2.303676 1.535991 0.000000 8.274920 2.390485 3.122627 2.502136 4.366271 6.214285 1.530573 3.559337 3.559221 0.000000 9.203956 2.417156 2.982026 2.517426 4.408696 6.604272 1.530259 3.503901 3.078910 2.572300 0.000000 12.752919 3.664825 4.260168 2.557525 2.954031 4.125093 3.724792 1.528016 2.511507 4.943702 4.359967 0.000000 11.455875 3.015113 4.547384 2.508552 3.535758 4.454957 3.343979 1.532825 2.508958 3.897693 4.684836 2.536971 0.000000 6.767858 2.969954 4.411947 3.888723 5.872718 7.744805 2.568146 4.788345 4.369142 1.531251 3.099084 6.200094 5.100173 0.000000 11.256672 3.565905 1.225456 1.341081 1.446455 3.612921 2.468504 2.581250 3.589292 3.079967 3.048696 3.121495 3.420246 4.534109 0.000000 6.072586 4.319927 5.293031 5.032485 6.741954 8.396323 3.922492 5.942427 5.694135 2.539184 4.557096 7.404194 5.955044 1.539641 5.510371 0.000000 4.563724 5.306234 6.624995 6.359428 8.185314 9.893939 5.094940 7.201515 6.724705 3.885400 5.485227 8.665008 7.250183 2.529158 6.900499 1.509597 0.000000 13.743850 5.690170 3.024318 3.469880 1.384468 2.257327 4.830192 3.912182 5.189988 5.576571 5.139551 3.382583 4.652252 7.036668 2.503347 7.974833 9.385740 0.000000 13.119805 5.298420 3.346546 3.190642 1.370214 1.314216 4.596095 3.469355 4.968977 4.917523 5.505803 3.512807 3.443203 6.446460 2.529683 7.101577 8.596179 2.214875 0.000000 4.028123 6.255436 7.061911 7.159686 8.878788 10.666462 5.861688 8.155821 7.675312 4.715231 5.941346 9.553365 8.366462 3.371465 7.544251 2.531665 1.399382 9.983752 9.398145 0.000000 4.027999 5.651865 7.673849 7.057224 9.029404 10.678779 5.779418 7.660808 7.025259 4.703501 6.278633 9.154975 7.567002 3.345060 7.783241 2.530432 1.399636 10.276401 9.367937 2.401609 0.000000 14.784323 6.684703 4.160292 4.477373 2.189426 1.383103 5.925414 4.681723 6.101068 6.547945 6.411808 4.033317 5.078571 8.057499 3.585277 8.872183 10.333655 1.366609 2.150756 10.996522 11.189524 0.000000 2.734557 7.325984 8.387587 8.427615 10.225933 12.042142 7.065091 9.358231 8.742509 6.012563 7.040882 10.754390 9.576187 4.584449 8.869556 3.819874 2.436037 11.315774 10.767874 1.394086 2.787124 12.355604 0.000000 2.734768 6.812403 8.913821 8.339681 10.358084 12.052958 6.996128 8.925534 8.171697 6.003113 7.330395 10.398312 8.878856 4.564739 9.075541 3.818945 2.436173 11.577161 10.741053 2.787350 1.393847 12.529193 2.425686 0.000000 1.770871 7.552273 9.210878 8.935771 10.881874 12.661322 7.545828 9.684907 8.947027 6.542744 7.651706 11.121702 9.785225 5.055532 9.542600 4.301783 2.792857 12.033957 11.360340 2.396654 2.396503 13.047501 1.390424 1.390630 0.000000 10.856125 2.086395 4.624281 2.748963 4.595633 6.374369 2.706725 2.184995 1.096251 4.157998 2.914840 2.604083 3.448988 4.878218 3.855869 6.320795 7.269701 5.220454 5.450850 8.086504 7.623286 6.241395 9.104525 8.691340 9.362443 0.000000 10.690944 2.047541 5.496636 3.261246 5.152135 6.590176 3.234616 2.196195 1.089334 4.286806 4.069832 3.004413 2.621964 4.938416 4.558219 6.164170 7.101196 6.025545 5.610624 8.155712 7.196701 6.803607 9.149158 8.296597 9.194687 1.783578 0.000000 8.624877 3.327246 2.492201 2.744837 4.086660 5.916531 2.143709 4.069173 4.339211 1.091956 2.838752 5.299148 4.461307 2.160341 2.812400 2.809417 4.197117 5.233136 4.666800 4.799377 5.237645 6.201310 6.161701 6.512103 6.885269 4.835508 5.171804 0.000000 8.614496 2.579208 3.614561 2.646303 4.348293 5.915574 2.125990 3.402740 3.599806 1.094393 3.480758 4.868719 3.298657 2.161884 3.306602 2.732546 4.151973 5.675423 4.602098 5.186375 4.783022 6.465769 6.475618 6.153864 6.866731 4.424073 4.142174 1.764603 0.000000 9.338536 3.365932 2.454924 2.902036 4.326724 6.528640 2.177393 4.161142 4.029993 2.788113 1.088367 4.923124 5.302473 3.352626 2.952717 4.625102 5.580627 4.961478 5.477504 5.845112 6.566779 6.261350 6.989704 7.609251 7.777384 3.880535 5.061500 2.624889 3.783718 0.000000 8.347820 2.595679 3.975548 3.433821 5.468743 7.647478 2.143426 4.253380 3.488869 2.870319 1.091005 5.196571 5.328693 2.825991 4.091430 4.315445 4.975932 6.228729 6.512351 5.365358 5.676429 7.495027 6.332617 6.600717 6.876352 3.304496 4.316412 3.302577 3.819715 1.775425 0.000000 10.109029 2.731155 3.321842 2.673572 4.360847 6.526240 2.169575 3.355589 2.882316 3.506438 1.091793 3.862700 4.750519 4.127181 3.201268 5.612063 6.524577 4.867871 5.555039 6.987665 7.240706 6.166643 8.039266 8.262179 8.607198 2.361312 3.883500 3.783300 4.282852 1.771971 1.770895 0.000000 12.845454 3.898883 4.027172 2.717600 3.033657 4.464968 3.764548 2.176624 2.828554 5.124310 4.006215 1.092016 3.484993 6.328642 3.072751 7.632951 8.849311 3.151904 3.929487 9.609005 9.430251 4.039636 10.790721 10.630056 11.242360 2.512912 3.514453 5.381233 5.274218 4.487238 4.879368 3.310102 0.000000 13.130854 4.005229 5.313224 3.448084 4.019524 4.946444 4.405520 2.135980 2.647218 5.655345 5.031820 1.094069 2.845094 6.788093 4.178972 8.016039 9.200756 4.379935 4.432679 10.152899 9.550150 4.895827 11.294120 10.749788 11.549431 2.681110 2.759632 6.150294 5.518810 5.731071 5.732523 4.460617 1.770517 0.000000 13.473024 4.505109 4.380283 3.014180 2.555204 3.196978 4.397189 2.192039 3.474872 5.432267 5.121707 1.089345 2.730508 6.810066 3.218450 7.888445 9.235619 2.850472 2.816921 10.132426 9.776345 3.183866 11.388753 11.069734 11.798983 3.677577 3.914070 5.644723 5.243932 5.532097 6.039911 4.702069 1.776482 1.761336 0.000000 12.002700 3.551248 5.563831 3.444197 4.397888 5.067943 4.184046 2.155386 2.775991 4.830998 5.443432 2.750610 1.093438 5.897783 4.404133 6.767264 7.972240 5.362544 4.238434 9.144921 8.135511 5.677446 10.291696 9.396678 10.385720 3.655578 2.475480 5.486979 4.221298 6.168182 6.003938 5.384018 3.788972 2.624633 2.969543 0.000000 12.113572 3.924283 4.482049 2.845208 3.091560 3.564807 3.947460 2.184311 3.471554 4.330512 5.274099 2.820780 1.088896 5.669273 3.352286 6.377329 7.763945 4.201570 2.627308 8.849020 8.175315 4.386985 10.118505 9.528696 10.403548 4.317111 3.682444 4.670801 3.665121 5.719048 6.033540 5.359830 3.773262 3.285960 2.580269 1.762480 0.000000 10.517302 2.706135 4.672597 2.717530 4.112523 5.152075 3.114359 2.175373 2.712228 3.304965 4.595470 3.485767 1.091859 4.356087 3.710895 5.066346 6.326822 5.366253 4.012286 7.509009 6.576818 5.859134 8.696169 7.896719 8.846962 3.778920 2.771326 3.990041 2.529115 5.219857 5.090657 4.886529 4.324422 3.800890 3.768018 1.773168 1.773299 0.000000 6.578264 3.442946 4.434705 4.264762 6.191175 8.199847 2.864201 5.295324 4.790715 2.168193 2.816507 6.583957 5.854895 1.094330 4.772212 2.157327 2.743454 7.221360 6.940776 3.138514 3.716242 8.349135 4.285015 4.728654 4.944231 5.076019 5.465872 2.481015 3.068819 2.894059 2.342965 3.869040 6.533333 7.207599 7.244905 6.664882 6.427614 5.230740 0.000000 6.598666 2.611429 5.128804 4.150196 6.346237 8.199971 2.769990 4.737224 4.026110 2.165750 3.350932 6.169228 4.997834 1.094343 5.049276 2.161702 2.758270 7.515665 6.900282 3.766129 3.114256 8.528835 4.774317 4.273515 4.964025 4.558602 4.400793 3.064973 2.544221 3.895055 2.888678 4.236084 6.358076 6.593462 6.883318 5.630770 5.731598 4.213355 1.758943 0.000000 6.536803 4.913474 4.964442 5.165454 6.564896 8.162709 4.217871 6.264405 6.226403 2.753806 4.759052 7.657495 6.318095 2.162664 5.374113 1.095004 2.142697 7.749501 6.912423 2.671641 3.378982 8.619743 4.047317 4.550012 4.794548 6.815092 6.817338 2.578247 3.021809 4.579295 4.667638 5.838515 7.831736 8.383943 8.039921 7.231041 6.585365 5.506460 2.505959 3.062043 0.000000 6.535836 4.377686 5.608293 5.085583 6.729515 8.183152 4.164102 5.813807 5.667712 2.763226 5.099450 7.317932 5.548406 2.161849 5.637829 1.095017 2.142139 8.042169 6.891790 3.370605 2.680626 8.813115 4.543464 4.052785 4.793640 6.446192 6.004424 3.157620 2.503232 5.276216 4.965279 6.094381 7.699133 7.874835 7.731744 6.304228 5.925634 4.565663 3.058354 2.501205 1.760790 0.000000 13.766660 5.808288 3.067297 3.719295 2.155026 3.318417 4.905301 4.250876 5.305046 5.799294 4.888217 3.630466 5.260708 7.162151 2.784662 8.213594 9.550901 1.077338 3.238719 10.045502 10.480052 2.242846 11.335959 11.726387 12.099963 5.120258 6.212256 5.445051 6.083038 4.644096 5.961154 4.476946 3.069628 4.592915 3.342370 5.948049 4.986394 5.958357 7.192383 7.638205 7.991291 8.410914 0.000000 12.562466 5.084896 3.646675 3.233960 2.145719 2.139196 4.478446 3.481622 4.923235 4.537022 5.613200 3.896847 3.052415 6.024764 2.840057 6.517653 8.018782 3.242001 1.077565 8.907900 8.721368 3.202856 10.273523 10.110385 10.797194 5.593731 5.463520 4.359020 4.016660 5.650000 6.530645 5.823750 4.492788 4.729520 3.324218 3.897883 2.145553 3.404892 6.655694 6.457521 6.362481 6.175540 4.216739 0.000000 4.876340 6.373253 6.532437 6.962836 8.492427 10.291437 5.744006 8.109420 7.758613 4.599476 5.693872 9.438807 8.422113 3.456727 7.165772 2.735139 2.153543 9.522594 9.065240 1.085311 3.388853 10.549321 2.141831 3.872626 3.377274 8.110948 8.364848 4.447789 5.190003 5.404945 5.226210 6.750731 9.416326 10.130324 9.966475 9.284500 8.821945 7.643125 3.038908 4.107195 2.471178 3.695622 9.541275 8.650087 0.000000 4.876277 5.270062 7.666982 6.773106 8.771386 10.314033 5.592818 7.195063 6.566361 4.577738 6.307317 8.704532 6.940255 3.410357 7.608582 2.732927 2.153744 10.063303 9.008989 3.388802 1.085327 10.905728 3.872416 2.141559 3.377166 7.265030 6.607489 5.257477 4.443950 6.724300 5.783452 7.211277 9.087434 9.022091 9.309072 7.418212 7.571587 5.911992 4.038538 2.975416 3.708554 2.489192 10.342598 8.303290 4.291388 0.000000 15.829016 7.678109 5.100661 5.497548 3.245259 2.155841 6.939286 5.625690 7.012368 7.607085 7.331602 4.794404 6.034998 9.108536 4.604523 9.934894 11.391948 2.201099 3.175997 12.025105 12.261332 1.079197 13.382037 13.596612 14.097123 7.070302 7.685575 7.239735 7.543982 7.153347 8.418236 7.003844 4.719197 5.551686 3.908588 6.540335 5.332349 6.867279 9.363225 9.578937 9.659401 9.887890 2.762950 4.191295 11.547512 11.982969 0.000000 2.872609 8.145678 8.891708 9.139031 10.852946 12.701132 7.783031 10.151615 9.550002 6.770026 7.600619 11.502055 10.456183 5.390538 9.484481 4.688602 3.417504 11.876194 11.452525 2.158104 3.870231 12.946384 1.083114 3.405749 2.153235 9.837568 10.017700 6.803951 7.318860 7.438810 6.885403 8.580809 11.463103 12.080987 12.134002 11.207287 10.974691 9.614360 4.935122 5.665911 4.745651 5.484350 11.833933 11.011434 2.472588 4.955511 13.947557 0.000000 2.873089 7.313328 9.756761 8.994899 11.072715 12.719221 7.671801 9.435865 8.607767 6.755096 8.071022 10.906396 9.301968 5.360775 9.823650 4.687214 3.417654 12.314448 11.407735 3.870480 2.157892 13.238631 3.405814 1.083136 2.153558 9.151378 8.602211 7.359490 6.809134 8.447616 7.317962 8.948108 11.193888 11.166323 11.599004 9.714802 9.995432 8.302367 5.607216 4.906434 5.493525 4.754300 12.489820 10.740463 4.955744 2.472236 14.310489 4.298242 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5877888 0.0649848 0.0627675 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= 1.49D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.33D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77993232737 -1513.77993233 1 1.508074836286e+03 -8.119268791394e+03 2.809886043056e+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= 9.8629, EpsInf= 2.0435) 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. 15268 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= 740000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.71D+02 7.43D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.32D+01 1.08D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.86D-01 4.31D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.46D-03 3.98D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 4.33D-06 2.39D-04. 129 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 9.07D-09 1.05D-05. 43 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.27D-11 3.45D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.58D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 911 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.520 -21.527 320.554 -25.064 -28.755 301.102 429.394 -22.851 360.855 -28.282 -39.282 342.580 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT166600.800S Mon Dec 6 17:53:51 2021 6.59385193e-01 2.03691561e+00 5.01902106e-01 4.18519678e+02 -2.15265618e+01 3.20554218e+02 -2.50637516e+01 -2.87554185e+01 3.01102305e+02 -8.7813 -0.0011 -0.0007 0.0008 5.8373 9.0337 20.2214 22.1967 27.7996 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 6-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=n-Octanol) 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/octanol/CONF277/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF277 octanol 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 2287.5901620308 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 -0.0590730160 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.135800 0.000000 10.904467 4.167168 0.000000 10.627435 2.292114 2.283245 0.000000 12.614277 4.643546 2.292911 2.370069 0.000000 14.421606 6.488542 4.321719 4.359612 2.217552 0.000000 9.202862 1.428956 2.821231 1.513091 3.778122 5.815526 0.000000 11.335847 2.341187 3.702955 1.508339 2.965026 4.475839 2.477476 0.000000 10.500174 1.424814 4.469688 2.303217 4.323296 5.996849 2.303676 1.535991 0.000000 8.274920 2.390485 3.122627 2.502136 4.366271 6.214285 1.530573 3.559337 3.559221 0.000000 9.203956 2.417156 2.982026 2.517426 4.408696 6.604272 1.530259 3.503901 3.078910 2.572300 0.000000 12.752919 3.664825 4.260168 2.557525 2.954031 4.125093 3.724792 1.528016 2.511507 4.943702 4.359967 0.000000 11.455875 3.015113 4.547384 2.508552 3.535758 4.454957 3.343979 1.532825 2.508958 3.897693 4.684836 2.536971 0.000000 6.767858 2.969954 4.411947 3.888723 5.872718 7.744805 2.568146 4.788345 4.369142 1.531251 3.099084 6.200094 5.100173 0.000000 11.256672 3.565905 1.225456 1.341081 1.446455 3.612921 2.468504 2.581250 3.589292 3.079967 3.048696 3.121495 3.420246 4.534109 0.000000 6.072586 4.319927 5.293031 5.032485 6.741954 8.396323 3.922492 5.942427 5.694135 2.539184 4.557096 7.404194 5.955044 1.539641 5.510371 0.000000 4.563724 5.306234 6.624995 6.359428 8.185314 9.893939 5.094940 7.201515 6.724705 3.885400 5.485227 8.665008 7.250183 2.529158 6.900499 1.509597 0.000000 13.743850 5.690170 3.024318 3.469880 1.384468 2.257327 4.830192 3.912182 5.189988 5.576571 5.139551 3.382583 4.652252 7.036668 2.503347 7.974833 9.385740 0.000000 13.119805 5.298420 3.346546 3.190642 1.370214 1.314216 4.596095 3.469355 4.968977 4.917523 5.505803 3.512807 3.443203 6.446460 2.529683 7.101577 8.596179 2.214875 0.000000 4.028123 6.255436 7.061911 7.159686 8.878788 10.666462 5.861688 8.155821 7.675312 4.715231 5.941346 9.553365 8.366462 3.371465 7.544251 2.531665 1.399382 9.983752 9.398145 0.000000 4.027999 5.651865 7.673849 7.057224 9.029404 10.678779 5.779418 7.660808 7.025259 4.703501 6.278633 9.154975 7.567002 3.345060 7.783241 2.530432 1.399636 10.276401 9.367937 2.401609 0.000000 14.784323 6.684703 4.160292 4.477373 2.189426 1.383103 5.925414 4.681723 6.101068 6.547945 6.411808 4.033317 5.078571 8.057499 3.585277 8.872183 10.333655 1.366609 2.150756 10.996522 11.189524 0.000000 2.734557 7.325984 8.387587 8.427615 10.225933 12.042142 7.065091 9.358231 8.742509 6.012563 7.040882 10.754390 9.576187 4.584449 8.869556 3.819874 2.436037 11.315774 10.767874 1.394086 2.787124 12.355604 0.000000 2.734768 6.812403 8.913821 8.339681 10.358084 12.052958 6.996128 8.925534 8.171697 6.003113 7.330395 10.398312 8.878856 4.564739 9.075541 3.818945 2.436173 11.577161 10.741053 2.787350 1.393847 12.529193 2.425686 0.000000 1.770871 7.552273 9.210878 8.935771 10.881874 12.661322 7.545828 9.684907 8.947027 6.542744 7.651706 11.121702 9.785225 5.055532 9.542600 4.301783 2.792857 12.033957 11.360340 2.396654 2.396503 13.047501 1.390424 1.390630 0.000000 10.856125 2.086395 4.624281 2.748963 4.595633 6.374369 2.706725 2.184995 1.096251 4.157998 2.914840 2.604083 3.448988 4.878218 3.855869 6.320795 7.269701 5.220454 5.450850 8.086504 7.623286 6.241395 9.104525 8.691340 9.362443 0.000000 10.690944 2.047541 5.496636 3.261246 5.152135 6.590176 3.234616 2.196195 1.089334 4.286806 4.069832 3.004413 2.621964 4.938416 4.558219 6.164170 7.101196 6.025545 5.610624 8.155712 7.196701 6.803607 9.149158 8.296597 9.194687 1.783578 0.000000 8.624877 3.327246 2.492201 2.744837 4.086660 5.916531 2.143709 4.069173 4.339211 1.091956 2.838752 5.299148 4.461307 2.160341 2.812400 2.809417 4.197117 5.233136 4.666800 4.799377 5.237645 6.201310 6.161701 6.512103 6.885269 4.835508 5.171804 0.000000 8.614496 2.579208 3.614561 2.646303 4.348293 5.915574 2.125990 3.402740 3.599806 1.094393 3.480758 4.868719 3.298657 2.161884 3.306602 2.732546 4.151973 5.675423 4.602098 5.186375 4.783022 6.465769 6.475618 6.153864 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6.328642 3.072751 7.632951 8.849311 3.151904 3.929487 9.609005 9.430251 4.039636 10.790721 10.630056 11.242360 2.512912 3.514453 5.381233 5.274218 4.487238 4.879368 3.310102 0.000000 13.130854 4.005229 5.313224 3.448084 4.019524 4.946444 4.405520 2.135980 2.647218 5.655345 5.031820 1.094069 2.845094 6.788093 4.178972 8.016039 9.200756 4.379935 4.432679 10.152899 9.550150 4.895827 11.294120 10.749788 11.549431 2.681110 2.759632 6.150294 5.518810 5.731071 5.732523 4.460617 1.770517 0.000000 13.473024 4.505109 4.380283 3.014180 2.555204 3.196978 4.397189 2.192039 3.474872 5.432267 5.121707 1.089345 2.730508 6.810066 3.218450 7.888445 9.235619 2.850472 2.816921 10.132426 9.776345 3.183866 11.388753 11.069734 11.798983 3.677577 3.914070 5.644723 5.243932 5.532097 6.039911 4.702069 1.776482 1.761336 0.000000 12.002700 3.551248 5.563831 3.444197 4.397888 5.067943 4.184046 2.155386 2.775991 4.830998 5.443432 2.750610 1.093438 5.897783 4.404133 6.767264 7.972240 5.362544 4.238434 9.144921 8.135511 5.677446 10.291696 9.396678 10.385720 3.655578 2.475480 5.486979 4.221298 6.168182 6.003938 5.384018 3.788972 2.624633 2.969543 0.000000 12.113572 3.924283 4.482049 2.845208 3.091560 3.564807 3.947460 2.184311 3.471554 4.330512 5.274099 2.820780 1.088896 5.669273 3.352286 6.377329 7.763945 4.201570 2.627308 8.849020 8.175315 4.386985 10.118505 9.528696 10.403548 4.317111 3.682444 4.670801 3.665121 5.719048 6.033540 5.359830 3.773262 3.285960 2.580269 1.762480 0.000000 10.517302 2.706135 4.672597 2.717530 4.112523 5.152075 3.114359 2.175373 2.712228 3.304965 4.595470 3.485767 1.091859 4.356087 3.710895 5.066346 6.326822 5.366253 4.012286 7.509009 6.576818 5.859134 8.696169 7.896719 8.846962 3.778920 2.771326 3.990041 2.529115 5.219857 5.090657 4.886529 4.324422 3.800890 3.768018 1.773168 1.773299 0.000000 6.578264 3.442946 4.434705 4.264762 6.191175 8.199847 2.864201 5.295324 4.790715 2.168193 2.816507 6.583957 5.854895 1.094330 4.772212 2.157327 2.743454 7.221360 6.940776 3.138514 3.716242 8.349135 4.285015 4.728654 4.944231 5.076019 5.465872 2.481015 3.068819 2.894059 2.342965 3.869040 6.533333 7.207599 7.244905 6.664882 6.427614 5.230740 0.000000 6.598666 2.611429 5.128804 4.150196 6.346237 8.199971 2.769990 4.737224 4.026110 2.165750 3.350932 6.169228 4.997834 1.094343 5.049276 2.161702 2.758270 7.515665 6.900282 3.766129 3.114256 8.528835 4.774317 4.273515 4.964025 4.558602 4.400793 3.064973 2.544221 3.895055 2.888678 4.236084 6.358076 6.593462 6.883318 5.630770 5.731598 4.213355 1.758943 0.000000 6.536803 4.913474 4.964442 5.165454 6.564896 8.162709 4.217871 6.264405 6.226403 2.753806 4.759052 7.657495 6.318095 2.162664 5.374113 1.095004 2.142697 7.749501 6.912423 2.671641 3.378982 8.619743 4.047317 4.550012 4.794548 6.815092 6.817338 2.578247 3.021809 4.579295 4.667638 5.838515 7.831736 8.383943 8.039921 7.231041 6.585365 5.506460 2.505959 3.062043 0.000000 6.535836 4.377686 5.608293 5.085583 6.729515 8.183152 4.164102 5.813807 5.667712 2.763226 5.099450 7.317932 5.548406 2.161849 5.637829 1.095017 2.142139 8.042169 6.891790 3.370605 2.680626 8.813115 4.543464 4.052785 4.793640 6.446192 6.004424 3.157620 2.503232 5.276216 4.965279 6.094381 7.699133 7.874835 7.731744 6.304228 5.925634 4.565663 3.058354 2.501205 1.760790 0.000000 13.766660 5.808288 3.067297 3.719295 2.155026 3.318417 4.905301 4.250876 5.305046 5.799294 4.888217 3.630466 5.260708 7.162151 2.784662 8.213594 9.550901 1.077338 3.238719 10.045502 10.480052 2.242846 11.335959 11.726387 12.099963 5.120258 6.212256 5.445051 6.083038 4.644096 5.961154 4.476946 3.069628 4.592915 3.342370 5.948049 4.986394 5.958357 7.192383 7.638205 7.991291 8.410914 0.000000 12.562466 5.084896 3.646675 3.233960 2.145719 2.139196 4.478446 3.481622 4.923235 4.537022 5.613200 3.896847 3.052415 6.024764 2.840057 6.517653 8.018782 3.242001 1.077565 8.907900 8.721368 3.202856 10.273523 10.110385 10.797194 5.593731 5.463520 4.359020 4.016660 5.650000 6.530645 5.823750 4.492788 4.729520 3.324218 3.897883 2.145553 3.404892 6.655694 6.457521 6.362481 6.175540 4.216739 0.000000 4.876340 6.373253 6.532437 6.962836 8.492427 10.291437 5.744006 8.109420 7.758613 4.599476 5.693872 9.438807 8.422113 3.456727 7.165772 2.735139 2.153543 9.522594 9.065240 1.085311 3.388853 10.549321 2.141831 3.872626 3.377274 8.110948 8.364848 4.447789 5.190003 5.404945 5.226210 6.750731 9.416326 10.130324 9.966475 9.284500 8.821945 7.643125 3.038908 4.107195 2.471178 3.695622 9.541275 8.650087 0.000000 4.876277 5.270062 7.666982 6.773106 8.771386 10.314033 5.592818 7.195063 6.566361 4.577738 6.307317 8.704532 6.940255 3.410357 7.608582 2.732927 2.153744 10.063303 9.008989 3.388802 1.085327 10.905728 3.872416 2.141559 3.377166 7.265030 6.607489 5.257477 4.443950 6.724300 5.783452 7.211277 9.087434 9.022091 9.309072 7.418212 7.571587 5.911992 4.038538 2.975416 3.708554 2.489192 10.342598 8.303290 4.291388 0.000000 15.829016 7.678109 5.100661 5.497548 3.245259 2.155841 6.939286 5.625690 7.012368 7.607085 7.331602 4.794404 6.034998 9.108536 4.604523 9.934894 11.391948 2.201099 3.175997 12.025105 12.261332 1.079197 13.382037 13.596612 14.097123 7.070302 7.685575 7.239735 7.543982 7.153347 8.418236 7.003844 4.719197 5.551686 3.908588 6.540335 5.332349 6.867279 9.363225 9.578937 9.659401 9.887890 2.762950 4.191295 11.547512 11.982969 0.000000 2.872609 8.145678 8.891708 9.139031 10.852946 12.701132 7.783031 10.151615 9.550002 6.770026 7.600619 11.502055 10.456183 5.390538 9.484481 4.688602 3.417504 11.876194 11.452525 2.158104 3.870231 12.946384 1.083114 3.405749 2.153235 9.837568 10.017700 6.803951 7.318860 7.438810 6.885403 8.580809 11.463103 12.080987 12.134002 11.207287 10.974691 9.614360 4.935122 5.665911 4.745651 5.484350 11.833933 11.011434 2.472588 4.955511 13.947557 0.000000 2.873089 7.313328 9.756761 8.994899 11.072715 12.719221 7.671801 9.435865 8.607767 6.755096 8.071022 10.906396 9.301968 5.360775 9.823650 4.687214 3.417654 12.314448 11.407735 3.870480 2.157892 13.238631 3.405814 1.083136 2.153558 9.151378 8.602211 7.359490 6.809134 8.447616 7.317962 8.948108 11.193888 11.166323 11.599004 9.714802 9.995432 8.302367 5.607216 4.906434 5.493525 4.754300 12.489820 10.740463 4.955744 2.472236 14.310489 4.298242 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5877888 0.0649848 0.0627675 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= 1.49D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.33D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77993232733 -1513.77993233 1 1.508074836708e+03 -8.119268791017e+03 2.809886042256e+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. PT1385S Mon Dec 6 17:54:54 2021 GINC-DEPAZ09 PAULAPLA 06-Dec-2021 0 Wavefunction oxpoconazole CONF277 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7799323 RMSD=9.257e-10 Dipole=1.7374944,1.3312656,0.2111065 Quadrupole=5.8999336,-19.1933623,13.2934288,23.8082204,8.1807133,-10.6454228 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.5224049311 4.7149962719 0.6060201436 0 1.8483980933 1.0779965042 0.2001561132 0 1.2250461297 -2.9426573527 1.1007456638 0 2.3197185361 -1.1650074654 0.1761590008 0 3.1302286416 -3.3750471373 -0.0995712461 0 4.1617992312 -4.7369294472 -1.5133167169 0 1.2821664417 -0.1615561207 0.6300485956 0 3.5181154578 -0.4505905824 -0.397024057 0 3.2658661946 0.9345006153 0.2171109042 0 -0.0302103008 -0.3625841654 -0.1314695957 0 1.1334838222 -0.1539742394 2.1530489451 0 4.8691192943 -0.9928779954 0.0672443777 0 3.4304440378 -0.3617177559 -1.9247573951 0 -1.0963912643 0.693044253 0.174529508 0 2.1436520208 -2.467322309 0.4435081554 0 -2.3348256384 0.5232605442 -0.7243294682 0 -3.4000531257 1.5494370318 -0.4224413221 0 3.9451392225 -4.1911984563 0.6663076786 0 3.286839666 -3.7623643892 -1.4045406578 0 -4.3946127054 1.2955959395 0.5287080154 0 -3.3875761632 2.8014233851 -1.0480246146 0 4.5859454118 -5.0056455624 -0.224570803 0 -5.3530087589 2.2552752241 0.8511486331 0 -4.3356774594 3.7760508031 -0.7414070126 0 -5.3091176428 3.487710407 0.2089217189 0 3.6546726881 0.9894318968 1.2406231478 0 3.6984953112 1.7380980368 -0.3776256282 0 -0.4174213892 -1.3565425005 0.1019435537 0 0.2128082266 -0.3437194116 -1.1983725732 0 0.5910944509 -1.0301566388 2.503278752 0 0.5868443434 0.7442722949 2.4439608707 0 2.113493202 -0.1328610392 2.6338274834 0 4.8613699645 -1.2123540434 1.1369492581 0 5.6233746835 -0.2221951702 -0.1175090364 0 5.1724763613 -1.8864652257 -0.476951314 0 4.2427975267 0.2697390932 -2.2948257795 0 3.531803399 -1.3400371156 -2.3919961996 0 2.4808974909 0.0795751164 -2.234236643 0 -1.4081128815 0.623652864 1.2212252387 0 -0.6831483217 1.6960490453 0.0303125196 0 -2.7433072341 -0.4834418183 -0.5874832274 0 -2.0307852148 0.6061430943 -1.7730198951 0 3.9951738874 -4.0952042738 1.7381934741 0 2.7190641351 -3.3168483809 -2.2047236361 0 -4.4267816546 0.3321220619 1.027289587 0 -2.6271244431 3.0227862782 -1.7900798764 0 5.3241883573 -5.764897349 -0.0167254322 0 -6.1199790453 2.0450417628 1.5864673216 0 -4.3172529046 4.7397310629 -1.2355371262 Gaussian 16 6-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=n-Octanol) 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/octanol/CONF277/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF277 octanol 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 2287.5901620308 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 -0.0590730160 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.135800 0.000000 10.904467 4.167168 0.000000 10.627435 2.292114 2.283245 0.000000 12.614277 4.643546 2.292911 2.370069 0.000000 14.421606 6.488542 4.321719 4.359612 2.217552 0.000000 9.202862 1.428956 2.821231 1.513091 3.778122 5.815526 0.000000 11.335847 2.341187 3.702955 1.508339 2.965026 4.475839 2.477476 0.000000 10.500174 1.424814 4.469688 2.303217 4.323296 5.996849 2.303676 1.535991 0.000000 8.274920 2.390485 3.122627 2.502136 4.366271 6.214285 1.530573 3.559337 3.559221 0.000000 9.203956 2.417156 2.982026 2.517426 4.408696 6.604272 1.530259 3.503901 3.078910 2.572300 0.000000 12.752919 3.664825 4.260168 2.557525 2.954031 4.125093 3.724792 1.528016 2.511507 4.943702 4.359967 0.000000 11.455875 3.015113 4.547384 2.508552 3.535758 4.454957 3.343979 1.532825 2.508958 3.897693 4.684836 2.536971 0.000000 6.767858 2.969954 4.411947 3.888723 5.872718 7.744805 2.568146 4.788345 4.369142 1.531251 3.099084 6.200094 5.100173 0.000000 11.256672 3.565905 1.225456 1.341081 1.446455 3.612921 2.468504 2.581250 3.589292 3.079967 3.048696 3.121495 3.420246 4.534109 0.000000 6.072586 4.319927 5.293031 5.032485 6.741954 8.396323 3.922492 5.942427 5.694135 2.539184 4.557096 7.404194 5.955044 1.539641 5.510371 0.000000 4.563724 5.306234 6.624995 6.359428 8.185314 9.893939 5.094940 7.201515 6.724705 3.885400 5.485227 8.665008 7.250183 2.529158 6.900499 1.509597 0.000000 13.743850 5.690170 3.024318 3.469880 1.384468 2.257327 4.830192 3.912182 5.189988 5.576571 5.139551 3.382583 4.652252 7.036668 2.503347 7.974833 9.385740 0.000000 13.119805 5.298420 3.346546 3.190642 1.370214 1.314216 4.596095 3.469355 4.968977 4.917523 5.505803 3.512807 3.443203 6.446460 2.529683 7.101577 8.596179 2.214875 0.000000 4.028123 6.255436 7.061911 7.159686 8.878788 10.666462 5.861688 8.155821 7.675312 4.715231 5.941346 9.553365 8.366462 3.371465 7.544251 2.531665 1.399382 9.983752 9.398145 0.000000 4.027999 5.651865 7.673849 7.057224 9.029404 10.678779 5.779418 7.660808 7.025259 4.703501 6.278633 9.154975 7.567002 3.345060 7.783241 2.530432 1.399636 10.276401 9.367937 2.401609 0.000000 14.784323 6.684703 4.160292 4.477373 2.189426 1.383103 5.925414 4.681723 6.101068 6.547945 6.411808 4.033317 5.078571 8.057499 3.585277 8.872183 10.333655 1.366609 2.150756 10.996522 11.189524 0.000000 2.734557 7.325984 8.387587 8.427615 10.225933 12.042142 7.065091 9.358231 8.742509 6.012563 7.040882 10.754390 9.576187 4.584449 8.869556 3.819874 2.436037 11.315774 10.767874 1.394086 2.787124 12.355604 0.000000 2.734768 6.812403 8.913821 8.339681 10.358084 12.052958 6.996128 8.925534 8.171697 6.003113 7.330395 10.398312 8.878856 4.564739 9.075541 3.818945 2.436173 11.577161 10.741053 2.787350 1.393847 12.529193 2.425686 0.000000 1.770871 7.552273 9.210878 8.935771 10.881874 12.661322 7.545828 9.684907 8.947027 6.542744 7.651706 11.121702 9.785225 5.055532 9.542600 4.301783 2.792857 12.033957 11.360340 2.396654 2.396503 13.047501 1.390424 1.390630 0.000000 10.856125 2.086395 4.624281 2.748963 4.595633 6.374369 2.706725 2.184995 1.096251 4.157998 2.914840 2.604083 3.448988 4.878218 3.855869 6.320795 7.269701 5.220454 5.450850 8.086504 7.623286 6.241395 9.104525 8.691340 9.362443 0.000000 10.690944 2.047541 5.496636 3.261246 5.152135 6.590176 3.234616 2.196195 1.089334 4.286806 4.069832 3.004413 2.621964 4.938416 4.558219 6.164170 7.101196 6.025545 5.610624 8.155712 7.196701 6.803607 9.149158 8.296597 9.194687 1.783578 0.000000 8.624877 3.327246 2.492201 2.744837 4.086660 5.916531 2.143709 4.069173 4.339211 1.091956 2.838752 5.299148 4.461307 2.160341 2.812400 2.809417 4.197117 5.233136 4.666800 4.799377 5.237645 6.201310 6.161701 6.512103 6.885269 4.835508 5.171804 0.000000 8.614496 2.579208 3.614561 2.646303 4.348293 5.915574 2.125990 3.402740 3.599806 1.094393 3.480758 4.868719 3.298657 2.161884 3.306602 2.732546 4.151973 5.675423 4.602098 5.186375 4.783022 6.465769 6.475618 6.153864 6.866731 4.424073 4.142174 1.764603 0.000000 9.338536 3.365932 2.454924 2.902036 4.326724 6.528640 2.177393 4.161142 4.029993 2.788113 1.088367 4.923124 5.302473 3.352626 2.952717 4.625102 5.580627 4.961478 5.477504 5.845112 6.566779 6.261350 6.989704 7.609251 7.777384 3.880535 5.061500 2.624889 3.783718 0.000000 8.347820 2.595679 3.975548 3.433821 5.468743 7.647478 2.143426 4.253380 3.488869 2.870319 1.091005 5.196571 5.328693 2.825991 4.091430 4.315445 4.975932 6.228729 6.512351 5.365358 5.676429 7.495027 6.332617 6.600717 6.876352 3.304496 4.316412 3.302577 3.819715 1.775425 0.000000 10.109029 2.731155 3.321842 2.673572 4.360847 6.526240 2.169575 3.355589 2.882316 3.506438 1.091793 3.862700 4.750519 4.127181 3.201268 5.612063 6.524577 4.867871 5.555039 6.987665 7.240706 6.166643 8.039266 8.262179 8.607198 2.361312 3.883500 3.783300 4.282852 1.771971 1.770895 0.000000 12.845454 3.898883 4.027172 2.717600 3.033657 4.464968 3.764548 2.176624 2.828554 5.124310 4.006215 1.092016 3.484993 6.328642 3.072751 7.632951 8.849311 3.151904 3.929487 9.609005 9.430251 4.039636 10.790721 10.630056 11.242360 2.512912 3.514453 5.381233 5.274218 4.487238 4.879368 3.310102 0.000000 13.130854 4.005229 5.313224 3.448084 4.019524 4.946444 4.405520 2.135980 2.647218 5.655345 5.031820 1.094069 2.845094 6.788093 4.178972 8.016039 9.200756 4.379935 4.432679 10.152899 9.550150 4.895827 11.294120 10.749788 11.549431 2.681110 2.759632 6.150294 5.518810 5.731071 5.732523 4.460617 1.770517 0.000000 13.473024 4.505109 4.380283 3.014180 2.555204 3.196978 4.397189 2.192039 3.474872 5.432267 5.121707 1.089345 2.730508 6.810066 3.218450 7.888445 9.235619 2.850472 2.816921 10.132426 9.776345 3.183866 11.388753 11.069734 11.798983 3.677577 3.914070 5.644723 5.243932 5.532097 6.039911 4.702069 1.776482 1.761336 0.000000 12.002700 3.551248 5.563831 3.444197 4.397888 5.067943 4.184046 2.155386 2.775991 4.830998 5.443432 2.750610 1.093438 5.897783 4.404133 6.767264 7.972240 5.362544 4.238434 9.144921 8.135511 5.677446 10.291696 9.396678 10.385720 3.655578 2.475480 5.486979 4.221298 6.168182 6.003938 5.384018 3.788972 2.624633 2.969543 0.000000 12.113572 3.924283 4.482049 2.845208 3.091560 3.564807 3.947460 2.184311 3.471554 4.330512 5.274099 2.820780 1.088896 5.669273 3.352286 6.377329 7.763945 4.201570 2.627308 8.849020 8.175315 4.386985 10.118505 9.528696 10.403548 4.317111 3.682444 4.670801 3.665121 5.719048 6.033540 5.359830 3.773262 3.285960 2.580269 1.762480 0.000000 10.517302 2.706135 4.672597 2.717530 4.112523 5.152075 3.114359 2.175373 2.712228 3.304965 4.595470 3.485767 1.091859 4.356087 3.710895 5.066346 6.326822 5.366253 4.012286 7.509009 6.576818 5.859134 8.696169 7.896719 8.846962 3.778920 2.771326 3.990041 2.529115 5.219857 5.090657 4.886529 4.324422 3.800890 3.768018 1.773168 1.773299 0.000000 6.578264 3.442946 4.434705 4.264762 6.191175 8.199847 2.864201 5.295324 4.790715 2.168193 2.816507 6.583957 5.854895 1.094330 4.772212 2.157327 2.743454 7.221360 6.940776 3.138514 3.716242 8.349135 4.285015 4.728654 4.944231 5.076019 5.465872 2.481015 3.068819 2.894059 2.342965 3.869040 6.533333 7.207599 7.244905 6.664882 6.427614 5.230740 0.000000 6.598666 2.611429 5.128804 4.150196 6.346237 8.199971 2.769990 4.737224 4.026110 2.165750 3.350932 6.169228 4.997834 1.094343 5.049276 2.161702 2.758270 7.515665 6.900282 3.766129 3.114256 8.528835 4.774317 4.273515 4.964025 4.558602 4.400793 3.064973 2.544221 3.895055 2.888678 4.236084 6.358076 6.593462 6.883318 5.630770 5.731598 4.213355 1.758943 0.000000 6.536803 4.913474 4.964442 5.165454 6.564896 8.162709 4.217871 6.264405 6.226403 2.753806 4.759052 7.657495 6.318095 2.162664 5.374113 1.095004 2.142697 7.749501 6.912423 2.671641 3.378982 8.619743 4.047317 4.550012 4.794548 6.815092 6.817338 2.578247 3.021809 4.579295 4.667638 5.838515 7.831736 8.383943 8.039921 7.231041 6.585365 5.506460 2.505959 3.062043 0.000000 6.535836 4.377686 5.608293 5.085583 6.729515 8.183152 4.164102 5.813807 5.667712 2.763226 5.099450 7.317932 5.548406 2.161849 5.637829 1.095017 2.142139 8.042169 6.891790 3.370605 2.680626 8.813115 4.543464 4.052785 4.793640 6.446192 6.004424 3.157620 2.503232 5.276216 4.965279 6.094381 7.699133 7.874835 7.731744 6.304228 5.925634 4.565663 3.058354 2.501205 1.760790 0.000000 13.766660 5.808288 3.067297 3.719295 2.155026 3.318417 4.905301 4.250876 5.305046 5.799294 4.888217 3.630466 5.260708 7.162151 2.784662 8.213594 9.550901 1.077338 3.238719 10.045502 10.480052 2.242846 11.335959 11.726387 12.099963 5.120258 6.212256 5.445051 6.083038 4.644096 5.961154 4.476946 3.069628 4.592915 3.342370 5.948049 4.986394 5.958357 7.192383 7.638205 7.991291 8.410914 0.000000 12.562466 5.084896 3.646675 3.233960 2.145719 2.139196 4.478446 3.481622 4.923235 4.537022 5.613200 3.896847 3.052415 6.024764 2.840057 6.517653 8.018782 3.242001 1.077565 8.907900 8.721368 3.202856 10.273523 10.110385 10.797194 5.593731 5.463520 4.359020 4.016660 5.650000 6.530645 5.823750 4.492788 4.729520 3.324218 3.897883 2.145553 3.404892 6.655694 6.457521 6.362481 6.175540 4.216739 0.000000 4.876340 6.373253 6.532437 6.962836 8.492427 10.291437 5.744006 8.109420 7.758613 4.599476 5.693872 9.438807 8.422113 3.456727 7.165772 2.735139 2.153543 9.522594 9.065240 1.085311 3.388853 10.549321 2.141831 3.872626 3.377274 8.110948 8.364848 4.447789 5.190003 5.404945 5.226210 6.750731 9.416326 10.130324 9.966475 9.284500 8.821945 7.643125 3.038908 4.107195 2.471178 3.695622 9.541275 8.650087 0.000000 4.876277 5.270062 7.666982 6.773106 8.771386 10.314033 5.592818 7.195063 6.566361 4.577738 6.307317 8.704532 6.940255 3.410357 7.608582 2.732927 2.153744 10.063303 9.008989 3.388802 1.085327 10.905728 3.872416 2.141559 3.377166 7.265030 6.607489 5.257477 4.443950 6.724300 5.783452 7.211277 9.087434 9.022091 9.309072 7.418212 7.571587 5.911992 4.038538 2.975416 3.708554 2.489192 10.342598 8.303290 4.291388 0.000000 15.829016 7.678109 5.100661 5.497548 3.245259 2.155841 6.939286 5.625690 7.012368 7.607085 7.331602 4.794404 6.034998 9.108536 4.604523 9.934894 11.391948 2.201099 3.175997 12.025105 12.261332 1.079197 13.382037 13.596612 14.097123 7.070302 7.685575 7.239735 7.543982 7.153347 8.418236 7.003844 4.719197 5.551686 3.908588 6.540335 5.332349 6.867279 9.363225 9.578937 9.659401 9.887890 2.762950 4.191295 11.547512 11.982969 0.000000 2.872609 8.145678 8.891708 9.139031 10.852946 12.701132 7.783031 10.151615 9.550002 6.770026 7.600619 11.502055 10.456183 5.390538 9.484481 4.688602 3.417504 11.876194 11.452525 2.158104 3.870231 12.946384 1.083114 3.405749 2.153235 9.837568 10.017700 6.803951 7.318860 7.438810 6.885403 8.580809 11.463103 12.080987 12.134002 11.207287 10.974691 9.614360 4.935122 5.665911 4.745651 5.484350 11.833933 11.011434 2.472588 4.955511 13.947557 0.000000 2.873089 7.313328 9.756761 8.994899 11.072715 12.719221 7.671801 9.435865 8.607767 6.755096 8.071022 10.906396 9.301968 5.360775 9.823650 4.687214 3.417654 12.314448 11.407735 3.870480 2.157892 13.238631 3.405814 1.083136 2.153558 9.151378 8.602211 7.359490 6.809134 8.447616 7.317962 8.948108 11.193888 11.166323 11.599004 9.714802 9.995432 8.302367 5.607216 4.906434 5.493525 4.754300 12.489820 10.740463 4.955744 2.472236 14.310489 4.298242 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5877888 0.0649848 0.0627675 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= 1.49D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.33D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77993232733 -1513.77993233 1 1.508074836708e+03 -8.119268791016e+03 2.809886042256e+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 5.0929 243.45 0.0096 0.000 94 98 -0.33823 96 97 0.60290 -1513.59277219 2 Singlet-A 5.3916 229.96 0.0212 0.000 95 98 -0.22986 95 99 0.63600 95 101 -0.14606 3 Singlet-A 5.5910 221.76 0.2722 0.000 94 97 0.24719 96 98 0.64505 4 Singlet-A 5.7427 215.90 0.0044 0.000 89 99 0.17009 91 98 -0.17700 91 99 0.55774 91 101 -0.13448 92 99 0.20147 93 99 -0.11793 96 99 -0.10835 5 Singlet-A 5.7556 215.41 0.0000 0.000 95 97 0.70360 6 Singlet-A 5.8072 213.50 0.0005 0.000 96 99 -0.20361 96 100 0.49234 96 101 0.22211 96 102 0.33936 7 Singlet-A 5.8187 213.08 0.0011 0.000 95 98 0.62178 95 99 0.23351 96 99 0.20978 8 Singlet-A 5.8214 212.98 0.0133 0.000 91 99 0.11033 95 98 -0.22909 96 99 0.61174 96 100 0.14278 96 102 0.12073 9 Singlet-A 6.0959 203.39 0.0045 0.000 96 100 -0.26802 96 102 0.24361 96 103 0.58736 10 Singlet-A 6.1172 202.68 0.0406 0.000 91 99 0.10361 93 98 -0.21655 93 99 0.39041 94 99 -0.11392 95 100 0.28309 95 101 -0.24953 95 102 -0.21816 95 103 0.13091 95 106 -0.14916 PT68625.100S Mon Dec 6 18:42:47 2021 GINC-DEPAZ09 PAULAPLA 06-Dec-2021 0 Electronic spectrum oxpoconazole CONF277 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7799323 RMSD=1.205e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.5224049311 4.7149962719 0.6060201436 0 1.8483980933 1.0779965042 0.2001561132 0 1.2250461297 -2.9426573527 1.1007456638 0 2.3197185361 -1.1650074654 0.1761590008 0 3.1302286416 -3.3750471373 -0.0995712461 0 4.1617992312 -4.7369294472 -1.5133167169 0 1.2821664417 -0.1615561207 0.6300485956 0 3.5181154578 -0.4505905824 -0.397024057 0 3.2658661946 0.9345006153 0.2171109042 0 -0.0302103008 -0.3625841654 -0.1314695957 0 1.1334838222 -0.1539742394 2.1530489451 0 4.8691192943 -0.9928779954 0.0672443777 0 3.4304440378 -0.3617177559 -1.9247573951 0 -1.0963912643 0.693044253 0.174529508 0 2.1436520208 -2.467322309 0.4435081554 0 -2.3348256384 0.5232605442 -0.7243294682 0 -3.4000531257 1.5494370318 -0.4224413221 0 3.9451392225 -4.1911984563 0.6663076786 0 3.286839666 -3.7623643892 -1.4045406578 0 -4.3946127054 1.2955959395 0.5287080154 0 -3.3875761632 2.8014233851 -1.0480246146 0 4.5859454118 -5.0056455624 -0.224570803 0 -5.3530087589 2.2552752241 0.8511486331 0 -4.3356774594 3.7760508031 -0.7414070126 0 -5.3091176428 3.487710407 0.2089217189 0 3.6546726881 0.9894318968 1.2406231478 0 3.6984953112 1.7380980368 -0.3776256282 0 -0.4174213892 -1.3565425005 0.1019435537 0 0.2128082266 -0.3437194116 -1.1983725732 0 0.5910944509 -1.0301566388 2.503278752 0 0.5868443434 0.7442722949 2.4439608707 0 2.113493202 -0.1328610392 2.6338274834 0 4.8613699645 -1.2123540434 1.1369492581 0 5.6233746835 -0.2221951702 -0.1175090364 0 5.1724763613 -1.8864652257 -0.476951314 0 4.2427975267 0.2697390932 -2.2948257795 0 3.531803399 -1.3400371156 -2.3919961996 0 2.4808974909 0.0795751164 -2.234236643 0 -1.4081128815 0.623652864 1.2212252387 0 -0.6831483217 1.6960490453 0.0303125196 0 -2.7433072341 -0.4834418183 -0.5874832274 0 -2.0307852148 0.6061430943 -1.7730198951 0 3.9951738874 -4.0952042738 1.7381934741 0 2.7190641351 -3.3168483809 -2.2047236361 0 -4.4267816546 0.3321220619 1.027289587 0 -2.6271244431 3.0227862782 -1.7900798764 0 5.3241883573 -5.764897349 -0.0167254322 0 -6.1199790453 2.0450417628 1.5864673216 0 -4.3172529046 4.7397310629 -1.2355371262 Gaussian 16 6-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=n-Octanol) 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/octanol/CONF277/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF277 octanol 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 2287.5901620308 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 -0.0590730160 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.135800 0.000000 10.904467 4.167168 0.000000 10.627435 2.292114 2.283245 0.000000 12.614277 4.643546 2.292911 2.370069 0.000000 14.421606 6.488542 4.321719 4.359612 2.217552 0.000000 9.202862 1.428956 2.821231 1.513091 3.778122 5.815526 0.000000 11.335847 2.341187 3.702955 1.508339 2.965026 4.475839 2.477476 0.000000 10.500174 1.424814 4.469688 2.303217 4.323296 5.996849 2.303676 1.535991 0.000000 8.274920 2.390485 3.122627 2.502136 4.366271 6.214285 1.530573 3.559337 3.559221 0.000000 9.203956 2.417156 2.982026 2.517426 4.408696 6.604272 1.530259 3.503901 3.078910 2.572300 0.000000 12.752919 3.664825 4.260168 2.557525 2.954031 4.125093 3.724792 1.528016 2.511507 4.943702 4.359967 0.000000 11.455875 3.015113 4.547384 2.508552 3.535758 4.454957 3.343979 1.532825 2.508958 3.897693 4.684836 2.536971 0.000000 6.767858 2.969954 4.411947 3.888723 5.872718 7.744805 2.568146 4.788345 4.369142 1.531251 3.099084 6.200094 5.100173 0.000000 11.256672 3.565905 1.225456 1.341081 1.446455 3.612921 2.468504 2.581250 3.589292 3.079967 3.048696 3.121495 3.420246 4.534109 0.000000 6.072586 4.319927 5.293031 5.032485 6.741954 8.396323 3.922492 5.942427 5.694135 2.539184 4.557096 7.404194 5.955044 1.539641 5.510371 0.000000 4.563724 5.306234 6.624995 6.359428 8.185314 9.893939 5.094940 7.201515 6.724705 3.885400 5.485227 8.665008 7.250183 2.529158 6.900499 1.509597 0.000000 13.743850 5.690170 3.024318 3.469880 1.384468 2.257327 4.830192 3.912182 5.189988 5.576571 5.139551 3.382583 4.652252 7.036668 2.503347 7.974833 9.385740 0.000000 13.119805 5.298420 3.346546 3.190642 1.370214 1.314216 4.596095 3.469355 4.968977 4.917523 5.505803 3.512807 3.443203 6.446460 2.529683 7.101577 8.596179 2.214875 0.000000 4.028123 6.255436 7.061911 7.159686 8.878788 10.666462 5.861688 8.155821 7.675312 4.715231 5.941346 9.553365 8.366462 3.371465 7.544251 2.531665 1.399382 9.983752 9.398145 0.000000 4.027999 5.651865 7.673849 7.057224 9.029404 10.678779 5.779418 7.660808 7.025259 4.703501 6.278633 9.154975 7.567002 3.345060 7.783241 2.530432 1.399636 10.276401 9.367937 2.401609 0.000000 14.784323 6.684703 4.160292 4.477373 2.189426 1.383103 5.925414 4.681723 6.101068 6.547945 6.411808 4.033317 5.078571 8.057499 3.585277 8.872183 10.333655 1.366609 2.150756 10.996522 11.189524 0.000000 2.734557 7.325984 8.387587 8.427615 10.225933 12.042142 7.065091 9.358231 8.742509 6.012563 7.040882 10.754390 9.576187 4.584449 8.869556 3.819874 2.436037 11.315774 10.767874 1.394086 2.787124 12.355604 0.000000 2.734768 6.812403 8.913821 8.339681 10.358084 12.052958 6.996128 8.925534 8.171697 6.003113 7.330395 10.398312 8.878856 4.564739 9.075541 3.818945 2.436173 11.577161 10.741053 2.787350 1.393847 12.529193 2.425686 0.000000 1.770871 7.552273 9.210878 8.935771 10.881874 12.661322 7.545828 9.684907 8.947027 6.542744 7.651706 11.121702 9.785225 5.055532 9.542600 4.301783 2.792857 12.033957 11.360340 2.396654 2.396503 13.047501 1.390424 1.390630 0.000000 10.856125 2.086395 4.624281 2.748963 4.595633 6.374369 2.706725 2.184995 1.096251 4.157998 2.914840 2.604083 3.448988 4.878218 3.855869 6.320795 7.269701 5.220454 5.450850 8.086504 7.623286 6.241395 9.104525 8.691340 9.362443 0.000000 10.690944 2.047541 5.496636 3.261246 5.152135 6.590176 3.234616 2.196195 1.089334 4.286806 4.069832 3.004413 2.621964 4.938416 4.558219 6.164170 7.101196 6.025545 5.610624 8.155712 7.196701 6.803607 9.149158 8.296597 9.194687 1.783578 0.000000 8.624877 3.327246 2.492201 2.744837 4.086660 5.916531 2.143709 4.069173 4.339211 1.091956 2.838752 5.299148 4.461307 2.160341 2.812400 2.809417 4.197117 5.233136 4.666800 4.799377 5.237645 6.201310 6.161701 6.512103 6.885269 4.835508 5.171804 0.000000 8.614496 2.579208 3.614561 2.646303 4.348293 5.915574 2.125990 3.402740 3.599806 1.094393 3.480758 4.868719 3.298657 2.161884 3.306602 2.732546 4.151973 5.675423 4.602098 5.186375 4.783022 6.465769 6.475618 6.153864 6.866731 4.424073 4.142174 1.764603 0.000000 9.338536 3.365932 2.454924 2.902036 4.326724 6.528640 2.177393 4.161142 4.029993 2.788113 1.088367 4.923124 5.302473 3.352626 2.952717 4.625102 5.580627 4.961478 5.477504 5.845112 6.566779 6.261350 6.989704 7.609251 7.777384 3.880535 5.061500 2.624889 3.783718 0.000000 8.347820 2.595679 3.975548 3.433821 5.468743 7.647478 2.143426 4.253380 3.488869 2.870319 1.091005 5.196571 5.328693 2.825991 4.091430 4.315445 4.975932 6.228729 6.512351 5.365358 5.676429 7.495027 6.332617 6.600717 6.876352 3.304496 4.316412 3.302577 3.819715 1.775425 0.000000 10.109029 2.731155 3.321842 2.673572 4.360847 6.526240 2.169575 3.355589 2.882316 3.506438 1.091793 3.862700 4.750519 4.127181 3.201268 5.612063 6.524577 4.867871 5.555039 6.987665 7.240706 6.166643 8.039266 8.262179 8.607198 2.361312 3.883500 3.783300 4.282852 1.771971 1.770895 0.000000 12.845454 3.898883 4.027172 2.717600 3.033657 4.464968 3.764548 2.176624 2.828554 5.124310 4.006215 1.092016 3.484993 6.328642 3.072751 7.632951 8.849311 3.151904 3.929487 9.609005 9.430251 4.039636 10.790721 10.630056 11.242360 2.512912 3.514453 5.381233 5.274218 4.487238 4.879368 3.310102 0.000000 13.130854 4.005229 5.313224 3.448084 4.019524 4.946444 4.405520 2.135980 2.647218 5.655345 5.031820 1.094069 2.845094 6.788093 4.178972 8.016039 9.200756 4.379935 4.432679 10.152899 9.550150 4.895827 11.294120 10.749788 11.549431 2.681110 2.759632 6.150294 5.518810 5.731071 5.732523 4.460617 1.770517 0.000000 13.473024 4.505109 4.380283 3.014180 2.555204 3.196978 4.397189 2.192039 3.474872 5.432267 5.121707 1.089345 2.730508 6.810066 3.218450 7.888445 9.235619 2.850472 2.816921 10.132426 9.776345 3.183866 11.388753 11.069734 11.798983 3.677577 3.914070 5.644723 5.243932 5.532097 6.039911 4.702069 1.776482 1.761336 0.000000 12.002700 3.551248 5.563831 3.444197 4.397888 5.067943 4.184046 2.155386 2.775991 4.830998 5.443432 2.750610 1.093438 5.897783 4.404133 6.767264 7.972240 5.362544 4.238434 9.144921 8.135511 5.677446 10.291696 9.396678 10.385720 3.655578 2.475480 5.486979 4.221298 6.168182 6.003938 5.384018 3.788972 2.624633 2.969543 0.000000 12.113572 3.924283 4.482049 2.845208 3.091560 3.564807 3.947460 2.184311 3.471554 4.330512 5.274099 2.820780 1.088896 5.669273 3.352286 6.377329 7.763945 4.201570 2.627308 8.849020 8.175315 4.386985 10.118505 9.528696 10.403548 4.317111 3.682444 4.670801 3.665121 5.719048 6.033540 5.359830 3.773262 3.285960 2.580269 1.762480 0.000000 10.517302 2.706135 4.672597 2.717530 4.112523 5.152075 3.114359 2.175373 2.712228 3.304965 4.595470 3.485767 1.091859 4.356087 3.710895 5.066346 6.326822 5.366253 4.012286 7.509009 6.576818 5.859134 8.696169 7.896719 8.846962 3.778920 2.771326 3.990041 2.529115 5.219857 5.090657 4.886529 4.324422 3.800890 3.768018 1.773168 1.773299 0.000000 6.578264 3.442946 4.434705 4.264762 6.191175 8.199847 2.864201 5.295324 4.790715 2.168193 2.816507 6.583957 5.854895 1.094330 4.772212 2.157327 2.743454 7.221360 6.940776 3.138514 3.716242 8.349135 4.285015 4.728654 4.944231 5.076019 5.465872 2.481015 3.068819 2.894059 2.342965 3.869040 6.533333 7.207599 7.244905 6.664882 6.427614 5.230740 0.000000 6.598666 2.611429 5.128804 4.150196 6.346237 8.199971 2.769990 4.737224 4.026110 2.165750 3.350932 6.169228 4.997834 1.094343 5.049276 2.161702 2.758270 7.515665 6.900282 3.766129 3.114256 8.528835 4.774317 4.273515 4.964025 4.558602 4.400793 3.064973 2.544221 3.895055 2.888678 4.236084 6.358076 6.593462 6.883318 5.630770 5.731598 4.213355 1.758943 0.000000 6.536803 4.913474 4.964442 5.165454 6.564896 8.162709 4.217871 6.264405 6.226403 2.753806 4.759052 7.657495 6.318095 2.162664 5.374113 1.095004 2.142697 7.749501 6.912423 2.671641 3.378982 8.619743 4.047317 4.550012 4.794548 6.815092 6.817338 2.578247 3.021809 4.579295 4.667638 5.838515 7.831736 8.383943 8.039921 7.231041 6.585365 5.506460 2.505959 3.062043 0.000000 6.535836 4.377686 5.608293 5.085583 6.729515 8.183152 4.164102 5.813807 5.667712 2.763226 5.099450 7.317932 5.548406 2.161849 5.637829 1.095017 2.142139 8.042169 6.891790 3.370605 2.680626 8.813115 4.543464 4.052785 4.793640 6.446192 6.004424 3.157620 2.503232 5.276216 4.965279 6.094381 7.699133 7.874835 7.731744 6.304228 5.925634 4.565663 3.058354 2.501205 1.760790 0.000000 13.766660 5.808288 3.067297 3.719295 2.155026 3.318417 4.905301 4.250876 5.305046 5.799294 4.888217 3.630466 5.260708 7.162151 2.784662 8.213594 9.550901 1.077338 3.238719 10.045502 10.480052 2.242846 11.335959 11.726387 12.099963 5.120258 6.212256 5.445051 6.083038 4.644096 5.961154 4.476946 3.069628 4.592915 3.342370 5.948049 4.986394 5.958357 7.192383 7.638205 7.991291 8.410914 0.000000 12.562466 5.084896 3.646675 3.233960 2.145719 2.139196 4.478446 3.481622 4.923235 4.537022 5.613200 3.896847 3.052415 6.024764 2.840057 6.517653 8.018782 3.242001 1.077565 8.907900 8.721368 3.202856 10.273523 10.110385 10.797194 5.593731 5.463520 4.359020 4.016660 5.650000 6.530645 5.823750 4.492788 4.729520 3.324218 3.897883 2.145553 3.404892 6.655694 6.457521 6.362481 6.175540 4.216739 0.000000 4.876340 6.373253 6.532437 6.962836 8.492427 10.291437 5.744006 8.109420 7.758613 4.599476 5.693872 9.438807 8.422113 3.456727 7.165772 2.735139 2.153543 9.522594 9.065240 1.085311 3.388853 10.549321 2.141831 3.872626 3.377274 8.110948 8.364848 4.447789 5.190003 5.404945 5.226210 6.750731 9.416326 10.130324 9.966475 9.284500 8.821945 7.643125 3.038908 4.107195 2.471178 3.695622 9.541275 8.650087 0.000000 4.876277 5.270062 7.666982 6.773106 8.771386 10.314033 5.592818 7.195063 6.566361 4.577738 6.307317 8.704532 6.940255 3.410357 7.608582 2.732927 2.153744 10.063303 9.008989 3.388802 1.085327 10.905728 3.872416 2.141559 3.377166 7.265030 6.607489 5.257477 4.443950 6.724300 5.783452 7.211277 9.087434 9.022091 9.309072 7.418212 7.571587 5.911992 4.038538 2.975416 3.708554 2.489192 10.342598 8.303290 4.291388 0.000000 15.829016 7.678109 5.100661 5.497548 3.245259 2.155841 6.939286 5.625690 7.012368 7.607085 7.331602 4.794404 6.034998 9.108536 4.604523 9.934894 11.391948 2.201099 3.175997 12.025105 12.261332 1.079197 13.382037 13.596612 14.097123 7.070302 7.685575 7.239735 7.543982 7.153347 8.418236 7.003844 4.719197 5.551686 3.908588 6.540335 5.332349 6.867279 9.363225 9.578937 9.659401 9.887890 2.762950 4.191295 11.547512 11.982969 0.000000 2.872609 8.145678 8.891708 9.139031 10.852946 12.701132 7.783031 10.151615 9.550002 6.770026 7.600619 11.502055 10.456183 5.390538 9.484481 4.688602 3.417504 11.876194 11.452525 2.158104 3.870231 12.946384 1.083114 3.405749 2.153235 9.837568 10.017700 6.803951 7.318860 7.438810 6.885403 8.580809 11.463103 12.080987 12.134002 11.207287 10.974691 9.614360 4.935122 5.665911 4.745651 5.484350 11.833933 11.011434 2.472588 4.955511 13.947557 0.000000 2.873089 7.313328 9.756761 8.994899 11.072715 12.719221 7.671801 9.435865 8.607767 6.755096 8.071022 10.906396 9.301968 5.360775 9.823650 4.687214 3.417654 12.314448 11.407735 3.870480 2.157892 13.238631 3.405814 1.083136 2.153558 9.151378 8.602211 7.359490 6.809134 8.447616 7.317962 8.948108 11.193888 11.166323 11.599004 9.714802 9.995432 8.302367 5.607216 4.906434 5.493525 4.754300 12.489820 10.740463 4.955744 2.472236 14.310489 4.298242 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5877888 0.0649848 0.0627675 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= 1.18D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 9.46D-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= 1280 1277 1277 1280 1280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78634679909 -1513.85459968301 -0.068252883922 -1513.85453537228 0.000064310732 -1513.85491899913 -0.000383626851 -1513.85496944730 -0.000050448175 -1513.85497428764 -0.000004840340 -1513.85497492034 -0.000000632698 -1513.85497496291 -0.000000042567 -1513.85497496959 -0.000000006680 -1513.85497496972 -0.000000000134 -1513.85497496999 -0.000000000269 -1513.85497496995 0.000000000042 -1513.85497497 12 1.507753707145e+03 -8.119362262921e+03 2.810225601081e+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. PT53899.800S Mon Dec 6 19:20:25 2021 GINC-DEPAZ09 PAULAPLA 06-Dec-2021 0 Single Point oxpoconazole CONF277 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.854975 RMSD=2.646e-09 Dipole=1.7112314,1.3257717,0.1855891 Quadrupole=5.5556033,-18.9035524,13.3479491,23.8688927,8.1066048,-10.3839972 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.5224049311 4.7149962719 0.6060201436 0 1.8483980933 1.0779965042 0.2001561132 0 1.2250461297 -2.9426573527 1.1007456638 0 2.3197185361 -1.1650074654 0.1761590008 0 3.1302286416 -3.3750471373 -0.0995712461 0 4.1617992312 -4.7369294472 -1.5133167169 0 1.2821664417 -0.1615561207 0.6300485956 0 3.5181154578 -0.4505905824 -0.397024057 0 3.2658661946 0.9345006153 0.2171109042 0 -0.0302103008 -0.3625841654 -0.1314695957 0 1.1334838222 -0.1539742394 2.1530489451 0 4.8691192943 -0.9928779954 0.0672443777 0 3.4304440378 -0.3617177559 -1.9247573951 0 -1.0963912643 0.693044253 0.174529508 0 2.1436520208 -2.467322309 0.4435081554 0 -2.3348256384 0.5232605442 -0.7243294682 0 -3.4000531257 1.5494370318 -0.4224413221 0 3.9451392225 -4.1911984563 0.6663076786 0 3.286839666 -3.7623643892 -1.4045406578 0 -4.3946127054 1.2955959395 0.5287080154 0 -3.3875761632 2.8014233851 -1.0480246146 0 4.5859454118 -5.0056455624 -0.224570803 0 -5.3530087589 2.2552752241 0.8511486331 0 -4.3356774594 3.7760508031 -0.7414070126 0 -5.3091176428 3.487710407 0.2089217189 0 3.6546726881 0.9894318968 1.2406231478 0 3.6984953112 1.7380980368 -0.3776256282 0 -0.4174213892 -1.3565425005 0.1019435537 0 0.2128082266 -0.3437194116 -1.1983725732 0 0.5910944509 -1.0301566388 2.503278752 0 0.5868443434 0.7442722949 2.4439608707 0 2.113493202 -0.1328610392 2.6338274834 0 4.8613699645 -1.2123540434 1.1369492581 0 5.6233746835 -0.2221951702 -0.1175090364 0 5.1724763613 -1.8864652257 -0.476951314 0 4.2427975267 0.2697390932 -2.2948257795 0 3.531803399 -1.3400371156 -2.3919961996 0 2.4808974909 0.0795751164 -2.234236643 0 -1.4081128815 0.623652864 1.2212252387 0 -0.6831483217 1.6960490453 0.0303125196 0 -2.7433072341 -0.4834418183 -0.5874832274 0 -2.0307852148 0.6061430943 -1.7730198951 0 3.9951738874 -4.0952042738 1.7381934741 0 2.7190641351 -3.3168483809 -2.2047236361 0 -4.4267816546 0.3321220619 1.027289587 0 -2.6271244431 3.0227862782 -1.7900798764 0 5.3241883573 -5.764897349 -0.0167254322 0 -6.1199790453 2.0450417628 1.5864673216 0 -4.3172529046 4.7397310629 -1.2355371262