Gaussian 16 GINC-FUENTE ALCAMI Optimization Pyridaben CONF111 octanol EM64L-G16RevC.01 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 97 97 694 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25ClN2OS)] C1[X(C19H25ClN2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 339.7340999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8658,-2.6174,-1.5387;.0078,-2.718,-.3576;-4.4563,-.4044,-.5289;-2.8649,.5185,.8405;-1.6519,.4971,1.3546;4.872,2.1674,-.7894;-3.7563,1.6326,1.3171;3.9838,.9719,-.4617;6.2144,2.0154,-.0634;5.1479,2.2933,-2.2864;4.1827,3.4525,-.3144;-4.1886,2.4966,.1314;-2.983,2.5175,2.2904;-4.9574,1.0438,2.0577;3.4752,.1102,-1.4319;3.6431,.705,.8652;2.3287,-1.2197,.2272;2.6626,-.965,-1.0962;2.8335,-.3664,1.2044;-3.3258,-.4211,-.067;1.5011,-2.4066,.6309;-1.0978,-1.4568,.1078;-2.3513,-1.4303,-.4177;-.8013,-.4148,1.0311;6.8649,2.8644,-.2849;6.0946,1.9719,1.0201;6.7354,1.1082,-.3763;4.2338,2.4375,-2.8657;5.7861,3.1594,-2.4707;5.6663,1.4194,-2.6859;3.2204,3.5955,-.8101;4.0035,3.4481,.7619;4.8031,4.3234,-.5376;-4.743,3.3571,.508;-4.8336,1.974,-.5693;-3.3214,2.8762,-.4118;-2.1139,2.9892,1.8332;-2.655,1.9815,3.1801;-3.6564,3.3114,2.6148;-5.5387,1.8581,2.4918;-4.6325,.3988,2.8761;-5.6219,.4748,1.4133;3.7055,.264,-2.4775;4.01,1.3431,1.6601;2.2866,-1.6059,-1.8852;2.5922,-.5405,2.2471;2.0669,-3.331,.4872;1.2421,-2.3744,1.6898;.1614,-.3324,1.5119; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476375/Gau-4024753.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476375/" chk=opt-b3lyp-pople.chk #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 Pyridaben CONF111 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 32 16 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 1 34.9688527 31.9720718 15.9949146 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 1.0078250 3 0 0 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 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 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1.7118 1.8177 1.7405 1.2214 1.3176 1.5043 1.3852 1.2883 1.525 1.5337 1.5274 1.5337 1.5295 1.5259 1.529 1.3937 1.3958 1.0923 1.091 1.0919 1.0918 1.0914 1.0918 1.0919 1.0911 1.0923 1.0907 1.0863 1.0914 1.0895 1.0892 1.0904 1.0907 1.0914 1.0866 1.3889 1.0816 1.385 1.0833 1.3884 1.3921 1.5022 1.0838 1.0844 1.446 1.0933 1.0906 1.3595 1.4235 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 7 4 8 8 8 9 9 10 4 4 4 12 12 13 6 6 15 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 3 3 4 2 2 2 17 17 47 2 2 23 1 1 20 5 5 22 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 22 7 20 20 24 9 10 11 10 11 11 12 13 14 13 14 14 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 19 21 21 17 45 45 17 46 46 4 23 23 17 47 48 47 48 48 23 24 24 20 22 22 22 49 49 104.613 115.7175 123.4318 120.8442 121.4205 109.2923 112.3602 109.1782 108.3009 109.2599 108.4016 109.8945 109.3466 109.496 108.0663 111.7823 108.2017 123.2089 119.7604 117.0304 110.3771 112.2078 111.3671 107.3237 107.6709 107.6896 112.3104 109.6664 112.2332 107.1681 108.0053 107.2039 111.4227 112.0807 110.4562 107.6797 107.6566 107.3407 108.7655 113.3325 110.9662 107.4809 107.5352 108.5457 112.807 112.8463 107.4027 108.3955 107.5942 107.5347 108.9038 110.9162 113.25 107.5455 107.5157 108.5018 121.5949 120.4797 117.9254 121.5598 120.1497 118.2902 117.9951 122.2467 119.7027 120.8685 118.9999 120.1313 120.9512 119.3234 119.7253 123.1291 122.7876 114.0829 116.218 102.0502 109.7504 110.347 111.6217 105.9906 119.7692 124.8598 115.3696 116.12 121.11 122.7687 122.924 115.0275 122.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 21 21 7 20 5 5 5 20 20 20 5 5 7 7 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 16 16 6 6 15 15 8 8 43 43 8 8 44 44 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 4 4 2 2 24 24 2 2 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 21 21 21 22 22 5 5 7 7 7 7 7 7 20 20 20 20 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 17 47 48 23 24 24 24 12 13 14 12 13 14 3 23 3 23 22 49 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 17 45 17 45 17 46 17 46 15 45 15 45 16 46 16 46 2 47 48 2 47 48 1 22 1 22 1 20 1 20 5 49 5 49 -72.422 167.4829 55.4005 -177.4124 2.1339 179.4726 0.3943 120.0427 1.5793 -116.8125 -60.8532 -179.3166 62.2916 179.171 -0.5967 0.1381 -179.6296 -0.0398 179.8724 -120.9922 59.2128 -0.7451 179.46 119.5512 -60.2437 -179.9135 -60.2609 60.5464 57.3821 177.0346 -62.158 -60.5075 59.1451 179.9525 61.014 -179.9422 -60.9027 -178.1668 -59.123 59.9165 -59.7305 59.3133 178.3527 -60.4906 60.2546 179.8987 -179.9671 -59.222 60.4222 62.2066 -177.0483 -57.4041 -173.9683 66.5558 -55.8717 -54.7181 -174.1941 63.3784 64.2404 -55.2355 -177.663 61.6181 -61.6562 -179.9938 -57.9784 178.7473 60.4097 -179.1861 57.5396 -60.798 173.9111 55.7462 -66.5264 -64.0685 177.7666 55.494 54.8098 -63.3551 174.3723 -179.6345 0.3211 0.1657 -179.8787 179.6675 -0.139 -0.1399 -179.9464 -0.0751 179.7253 179.9682 -0.2314 0.0229 179.9691 179.8329 -0.2209 -0.047 -179.8451 -177.3284 2.8735 0.0725 -179.8735 177.4255 -2.5205 -46.207 69.3126 -173.1039 136.5567 -107.9238 9.6598 0.3217 -179.2654 -179.9097 0.5032 -0.1851 179.3819 -179.773 -0.206 -179.6091 0.4848 -0.045 -179.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 718 A 694 A 1095 718 2366.3863445521 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= 694 RedAO= T EigKep= 1.55D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 6.82D-07 NBFU= 691 Berny optimization. local minimum Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00313 0.00316 0.00331 0.00374 0.00395 0.00426 0.00495 0.00592 0.00846 0.01272 0.01448 0.01569 0.01704 0.01833 0.02043 0.02109 0.02156 0.02222 0.02231 0.02235 0.02246 0.02279 0.02332 0.02456 0.02499 0.02646 0.04447 0.05009 0.05061 0.05267 0.05332 0.05375 0.05418 0.05426 0.05435 0.05461 0.05569 0.05587 0.05614 0.05691 0.05768 0.05818 0.05914 0.06052 0.06583 0.06727 0.07080 0.11677 0.14170 0.14369 0.14800 0.15330 0.15626 0.15810 0.15935 0.15977 0.15980 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16004 0.16012 0.16015 0.16033 0.16035 0.16089 0.16175 0.16438 0.20045 0.20851 0.21639 0.22217 0.22921 0.23110 0.23471 0.23820 0.24343 0.25007 0.25153 0.25364 0.25593 0.26552 0.28399 0.29096 0.29262 0.29372 0.29557 0.29770 0.29858 0.30416 0.31056 0.32417 0.33899 0.34418 0.34547 0.34560 0.34590 0.34600 0.34605 0.34613 0.34633 0.34650 0.34655 0.34686 0.34709 0.34720 0.34737 0.34751 0.34826 0.34865 0.34960 0.35123 0.35514 0.35553 0.35610 0.35790 0.35870 0.36106 0.37476 0.39133 0.42009 0.42691 0.43589 0.45917 0.46592 0.47268 0.48065 0.49769 0.52085 0.59167 0.63772 0.67349 0.94680 -1.60113249e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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1.90014 1.89760 1.95883 1.90068 2.14714 2.09287 2.04317 1.92272 1.95210 1.93490 1.88090 1.88639 1.88463 1.95233 1.91053 1.95228 1.87744 1.89060 1.87767 1.93479 1.95130 1.92283 1.88485 1.88675 1.88115 1.89785 1.95935 1.92528 1.89120 1.88761 1.90092 1.95588 1.95786 1.87270 1.89475 1.89014 1.89027 1.89923 1.92525 1.95780 1.88723 1.89176 1.90099 2.12009 2.10226 2.06083 2.12270 2.09329 2.06716 2.05964 2.11955 2.10400 2.11160 2.08233 2.08920 2.10911 2.08421 2.08987 2.13444 2.15526 1.99339 1.99548 1.76612 1.91465 1.94680 1.95426 1.87457 2.13198 2.13131 2.01938 2.01960 2.12867 2.13481 2.16059 2.00700 2.11553 -0.97311 -3.06784 1.23877 2.63652 -0.54095 -3.11360 0.04056 2.09377 0.02424 -2.05075 -1.05996 -3.12949 1.07871 3.11196 -0.04327 -0.01648 3.11147 0.00861 -3.12083 -2.10878 1.03782 -0.00959 3.13701 2.08723 -1.04935 -3.14025 -1.04878 1.05571 1.00005 3.09151 -1.08718 -1.05461 1.03685 3.14134 1.06321 -3.14080 -1.06137 -3.10948 -1.03030 1.04913 -1.04293 1.03625 3.11568 -1.04770 1.05646 -3.13539 -3.13548 -1.03132 1.06001 1.09304 -3.08599 -0.99465 -3.06784 1.12297 -1.00055 -0.99115 -3.08352 1.07614 1.11258 -0.97979 -3.10331 1.05966 -1.07698 3.13228 -1.00960 3.13694 1.06302 3.13431 0.99768 -1.07625 3.07358 1.00593 -1.11659 -1.10856 3.10698 0.98446 0.99339 -1.07426 3.08640 -3.12717 0.01013 0.00955 -3.13634 3.12600 -0.00706 -0.01088 3.13924 -0.00094 3.12863 -3.13833 -0.00877 0.00360 -3.13743 3.13679 -0.00424 -0.00660 -3.13612 3.13146 0.00194 0.00529 -3.13686 -3.13280 0.00823 -1.02256 0.96799 3.06938 2.11541 -2.17722 -0.07583 0.00083 3.12694 -3.12694 -0.00082 -0.00744 -3.13259 -3.11531 0.04273 3.12643 -0.02803 -0.04887 3.07985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000006 0.001143 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.938574e-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 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1.7419 1.8596 1.7697 1.2323 1.336 1.5256 1.4021 1.2998 1.5368 1.545 1.538 1.5453 1.537 1.5324 1.5364 1.4016 1.4025 1.0948 1.093 1.0944 1.0939 1.0938 1.094 1.0943 1.093 1.0948 1.093 1.0881 1.0937 1.0911 1.0908 1.0927 1.093 1.0937 1.0881 1.3935 1.0821 1.3921 1.084 1.3966 1.3981 1.5053 1.0852 1.0851 1.4561 1.0932 1.0896 1.3692 1.4281 1.0805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 5 5 7 4 8 8 8 9 9 10 4 4 4 12 12 13 6 6 15 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 3 3 4 2 2 2 17 17 47 2 2 23 1 1 20 5 5 22 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 22 7 20 20 24 9 10 11 10 11 11 12 13 14 13 14 14 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 19 21 21 17 45 45 17 46 46 4 23 23 17 47 48 47 48 48 23 24 24 20 22 22 22 49 49 103.0644 115.7091 123.7037 120.5833 120.1746 109.382 112.3997 109.1781 108.2548 109.3228 108.2552 108.6983 109.3801 108.8708 108.7247 112.2325 108.8998 123.0211 119.9132 117.0651 110.1625 111.8473 110.8604 107.7684 108.0829 107.9821 111.8601 109.4649 111.8562 107.5699 108.324 107.5835 110.8544 111.8005 110.1697 107.9949 108.104 107.7829 108.7385 112.2616 110.3093 108.3584 108.1538 108.9155 112.0627 112.176 107.2971 108.5614 108.2984 108.306 108.817 110.3072 112.173 108.1312 108.3925 108.9188 121.4713 120.4504 118.0779 121.6225 119.9361 118.4396 118.0087 121.4349 120.556 120.9862 119.3093 119.7009 120.8424 119.4155 119.7421 122.2942 123.4875 114.2134 114.3312 101.1858 109.7007 111.5433 111.9774 107.4057 122.1488 122.1199 115.702 115.7147 121.9632 122.3159 123.7932 114.9923 121.2108 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 21 21 7 20 5 5 5 20 20 20 5 5 7 7 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 16 16 6 6 15 15 8 8 43 43 8 8 44 44 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 4 4 2 2 24 24 2 2 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 21 21 21 22 22 5 5 7 7 7 7 7 7 20 20 20 20 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 17 47 48 23 24 24 24 12 13 14 12 13 14 3 23 3 23 22 49 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 17 45 17 45 17 46 17 46 15 45 15 45 16 46 16 46 2 47 48 2 47 48 1 22 1 22 1 20 1 20 5 49 5 -55.7625 -175.777 70.9761 151.0684 -30.9858 -178.3891 2.333 119.9693 1.3935 -117.4952 -60.7286 -179.3043 61.807 178.2924 -2.4862 -0.9518 178.2696 0.493 -178.8087 -120.8291 59.4597 -0.5533 179.7355 119.5842 -60.127 -179.9207 -60.0883 60.4904 57.2998 177.1322 -62.2891 -60.4232 59.4092 179.9879 60.9226 -179.9492 -60.8065 -178.1521 -59.0239 60.1188 -59.7478 59.3804 178.5231 -60.0226 60.5365 -179.6387 -179.6459 -59.0868 60.738 62.6314 -176.8095 -56.9847 -175.7853 64.3312 -57.3369 -56.7975 -176.681 61.6508 63.7357 -56.1478 -177.816 60.7135 -61.7058 179.4663 -57.8458 179.7349 60.907 179.5842 57.1649 -61.6629 176.0964 57.6294 -63.9807 -63.5245 178.0085 56.3984 56.9074 -61.5596 176.8303 -179.1674 0.5882 0.5514 -179.6929 179.1011 -0.4106 -0.6269 179.8614 -0.0533 179.2572 -179.8145 -0.504 0.2049 -179.7671 179.7236 -0.2484 -0.3838 -179.6916 179.4098 0.102 0.3093 -179.7188 -179.4862 0.4857 -58.5933 55.4486 175.8547 121.1951 -124.763 -4.3569 0.0496 179.1598 -179.1612 -0.051 -0.4161 -179.4711 -178.4853 2.4597 179.1204 -1.6196 -2.8098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0564431909 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8658,-2.6173,-1.5387;.0078,-2.718,-.3576;-4.4563,-.4044,-.5289;-2.8649,.5185,.8405;-1.6519,.4971,1.3546;4.872,2.1674,-.7894;-3.7563,1.6326,1.3171;3.9838,.9719,-.4617;6.2144,2.0154,-.0634;5.1479,2.2933,-2.2864;4.1827,3.4525,-.3144;-4.1886,2.4966,.1314;-2.983,2.5175,2.2904;-4.9574,1.0438,2.0577;3.4752,.1102,-1.4319;3.6431,.705,.8652;2.3287,-1.2197,.2272;2.6626,-.965,-1.0962;2.8335,-.3664,1.2044;-3.3258,-.4211,-.067;1.5011,-2.4066,.6309;-1.0977,-1.4568,.1078;-2.3513,-1.4303,-.4177;-.8012,-.4148,1.0311;6.8649,2.8644,-.2849;6.0946,1.9719,1.0202;6.7354,1.1082,-.3763;4.2338,2.4375,-2.8657;5.7861,3.1594,-2.4708;5.6663,1.4194,-2.6859;3.2204,3.5955,-.8101;4.0035,3.4481,.7619;4.8031,4.3234,-.5376;-4.743,3.3571,.508;-4.8336,1.974,-.5693;-3.3214,2.8762,-.4118;-2.1139,2.9892,1.8332;-2.655,1.9815,3.1801;-3.6564,3.3114,2.6148;-5.5387,1.8581,2.4918;-4.6325,.3988,2.8761;-5.6219,.4748,1.4133;3.7055,.264,-2.4774;4.01,1.343,1.6601;2.2865,-1.6059,-1.8852;2.5922,-.5405,2.2471;2.0669,-3.331,.4872;1.2421,-2.3744,1.6898;.1614,-.3324,1.5119; 0.000000 3.108518 0.000000 2.906238 5.030933 0.000000 3.936227 4.490263 2.293419 0.000000 4.420938 4.002888 3.496483 1.317626 0.000000 9.128528 6.907537 9.679892 8.076843 7.067375 0.000000 5.197107 5.991695 2.836726 1.504313 2.391510 8.897827 0.000000 7.807690 5.425360 8.551847 6.986097 5.940113 1.524973 7.969276 0.000000 10.299971 7.811078 10.951553 9.246146 8.135972 1.533676 10.073096 2.494621 0.000000 9.428388 7.433318 10.129584 8.782547 7.919641 1.527432 9.628458 2.535912 2.481208 0.000000 9.382095 7.450251 9.463313 7.720781 6.749941 1.533723 8.306696 2.492897 2.501251 2.482821 0.000000 5.539961 6.711228 2.987255 2.483561 3.453850 9.113208 1.529461 8.334482 10.415919 9.646627 8.437429 0.000000 6.406438 6.585414 4.319368 2.472317 2.594177 8.444537 1.525938 7.648520 9.507150 9.333322 7.681601 2.472909 0.000000 5.541883 6.681147 3.006517 2.477107 3.423381 10.294933 1.528997 9.289608 11.412783 11.070239 9.745217 2.532323 2.474651 0.000000 6.903605 4.601660 7.999340 6.747397 5.848180 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6.879435 6.675015 6.983854 8.090449 6.786688 7.139299 7.157875 8.267309 9.325605 8.460547 7.839579 7.528609 7.800714 9.037551 9.637814 8.438815 8.796180 4.878795 5.357674 2.758958 3.527467 0.000000 5.508747 2.451767 6.676633 5.255570 4.186164 6.362922 6.591049 4.859530 6.897595 7.311926 6.896364 7.392373 6.610414 7.523705 4.590932 4.021972 2.163507 3.438022 2.632332 5.483120 1.089580 3.125963 4.486243 2.984182 7.976283 6.584312 6.839991 7.311832 8.326100 7.308482 6.832543 6.586592 7.975949 8.336169 7.723320 6.981810 6.201644 6.322474 7.687223 8.457893 7.217320 7.847845 5.529841 4.674233 3.796193 2.377920 1.759196 0.000000 4.909735 2.984975 5.076209 3.232444 2.010827 6.293813 4.433408 4.971448 7.048964 7.375612 6.303035 5.393571 4.376264 5.376264 5.023165 4.000758 3.026614 4.198886 2.898136 3.845826 2.716725 2.192297 3.364142 1.080468 8.022321 6.645605 7.337262 7.231866 8.292055 7.697829 6.051320 5.830592 7.368369 6.269405 5.855512 5.115819 4.078225 4.074497 5.457256 6.256101 5.086157 5.835362 5.988305 4.396895 4.747046 2.458831 3.759053 2.263186 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4885,-2.2816,1.9666;.6688,-3.1687,-.5542;3.4864,.4728,1.695;2.5247,.9634,-.3458;1.8117,.5951,-1.4139;-4.3483,1.3664,.6028;3.0577,2.3928,-.3667;-3.4541,.2411,.0588;-5.5705,1.5442,-.3255;-4.8607,1.0731,2.0229;-3.5402,2.683,.642;2.4845,3.1502,.8416;2.5931,3.09,-1.6499;4.5935,2.3507,-.3513;-3.1421,-.91,.7951;-2.9052,.3441,-1.2277;-1.7635,-1.7852,-1.002;-2.3136,-1.903,.2763;-2.0758,-.6451,-1.7487;2.7996,.1153,.7364;-.8567,-2.8455,-1.5673;1.4177,-1.5695,-.4376;2.1908,-1.2033,.6314;1.2897,-.5938,-1.4726;-6.2162,2.3447,.0498;-5.2729,1.8057,-1.3442;-6.1618,.6244,-.3719;-4.0399,.9684,2.7385;-5.4903,1.901,2.3615;-5.4656,.1623,2.0577;-2.6633,2.5827,1.289;-3.1943,2.9767,-.3524;-4.1608,3.4954,1.0336;2.8049,4.1937,.7862;2.8271,2.7363,1.7878;1.3913,3.1278,.8199;1.5053,3.1418,-1.7174;2.9736,2.5987,-2.5464;2.9842,4.11,-1.6253;4.975,3.3714,-.4367;4.966,1.7757,-1.2038;4.9831,1.9142,.5661;-3.5402,-1.0481,1.7917;-3.1179,1.2139,-1.8386;-2.0854,-2.7743,.8817;-1.6675,-.527,-2.7471;-1.3326,-3.8296,-1.5538;-.5749,-2.6338,-2.5983;.7475,-.81,-2.3818; 0.2540624 0.1353135 0.1087739 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= 708 708 708 708 708 MxSgAt= 49 MxSgA2= 49. 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= 694 RedAO= T EigKep= 1.37D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.93D-07 NBFU= 692 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= 694 692 692 693 694 MxSgAt= 49 MxSgA2= 49. 1 -2.54551655e+00 9.89086542e-01 -1.55459203e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 16 8 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 1 -0.006116727 -0.010011526 -0.010358941 0.001198974 -0.010277539 -0.004668591 -0.018655703 0.003266924 -0.005435760 -0.005281105 0.003264589 -0.000099713 0.006293601 0.010781789 0.010956101 -0.000089225 -0.000200047 -0.000774651 -0.002974210 0.005190908 0.002601231 0.000354594 0.000415704 -0.000206845 0.005210587 0.000093564 0.002789419 0.001365937 0.001109606 -0.005272295 -0.002103402 0.005235974 0.002028702 -0.001937219 0.002674910 -0.004404493 0.001919469 0.004267703 0.004132723 -0.004751252 -0.002227244 0.002306572 0.000671754 0.000350148 -0.005442840 0.001086689 0.002268314 0.004602507 0.000190419 -0.001287889 0.001387241 -0.000814296 -0.002282990 -0.003953888 -0.000718506 -0.000546387 0.004770319 0.008617843 -0.007423227 -0.001829134 0.004659095 -0.001718990 0.004854847 0.003577287 0.002434160 0.003196921 -0.003017025 0.005433890 0.002105579 0.009137459 -0.006830212 -0.000447586 0.000871956 0.001597591 -0.000614193 -0.000509608 -0.000029081 0.001299423 0.000256390 -0.001741238 -0.000840337 -0.001652394 0.000095511 -0.000283525 0.001068157 0.001467654 0.000001715 0.000620936 -0.001540220 -0.000065411 -0.001534722 -0.000553261 -0.001112436 -0.000128566 -0.000426705 0.001372602 0.001382131 0.001236302 -0.000603738 -0.000664336 0.001140499 0.001052172 -0.000164567 -0.002506539 -0.000466567 0.001945459 -0.000112587 -0.000399986 0.001100511 -0.000531697 -0.001230847 0.000518460 -0.001589341 0.000321705 -0.001409170 0.001163344 0.000206345 -0.000534664 0.001556930 0.000465456 0.001416457 -0.001024754 0.000928650 0.000519700 -0.001237734 -0.002392519 0.000078680 0.000135702 -0.000352898 0.000153472 0.000469934 0.000157630 -0.000360417 -0.000675723 -0.000466727 -0.000415732 -0.000310247 0.001026159 0.000298100 -0.000900631 -0.000895586 -0.000857448 0.000594860 0.000455128 0.000176179 -0.000260701 -0.000399638 0.018655703 0.003580562 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1782.56146927786 -1782.56151537453 -0.000046096668 -1782.56151487146 0.000000503075 -1782.56151604263 -0.000001171176 -1782.56151606538 -0.000000022750 -1782.56151606994 -0.000000004557 -1782.56151607079 -0.000000000849 -1782.56151607073 0.000000000053 -1782.56151607084 -0.000000000107 -1782.56151607068 0.000000000163 -1782.56151607063 0.000000000054 -1782.56151607 11 1.776641212581e+03 -9.013999487511e+03 3.041566716548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 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) PT117883.400S Fri Sep 6 00:04:29 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.354368 -0.156410 -0.356872 0.349792 0.135478 0.394069 -0.433095 0.729656 -0.609190 -0.575230 -0.607697 -0.333093 -0.472598 -0.323350 -0.466612 -0.434530 1.784145 -1.044094 -0.299068 -1.340600 -1.333614 0.658980 0.923508 -0.663662 0.148771 0.149183 0.149159 0.150431 0.157438 0.150507 0.149419 0.150365 0.148858 0.162424 0.176730 0.158586 0.165082 0.162698 0.171595 0.163086 0.157410 0.176015 0.154409 0.148875 0.157363 0.147104 0.245032 0.231715 0.187464 -0.00000 -101.56923 -88.87176 -19.10048 -14.40849 -14.37164 -10.29618 -10.25751 -10.24517 -10.23139 -10.22706 -10.21457 -10.18776 -10.18637 -10.18151 -10.17579 -10.17416 -10.17144 -10.17130 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3.82203 3.82581 3.83047 3.85019 3.86134 3.86844 3.87202 3.87509 3.90249 4.01395 4.04192 4.04801 4.16613 4.17447 4.20214 4.25650 4.28176 4.28779 4.30131 4.30679 4.35684 4.45233 4.60880 4.85991 4.89312 5.09967 5.26692 5.52058 5.81279 8.00449 9.80113 17.36685 17.52588 17.56666 23.57455 23.63484 23.77167 23.82395 23.86421 23.88104 23.96694 23.97798 23.97951 23.98335 23.98481 23.98922 23.99972 24.00300 24.02735 24.04723 24.07032 24.11175 24.19166 25.90272 26.27578 26.68565 35.51429 35.60942 50.04722 189.18903 215.79852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.332025 -0.360745 -0.348506 0.444081 0.101099 0.367329 -0.328752 0.718662 -0.605335 -0.560877 -0.612322 -0.366691 -0.434150 -0.395723 -0.637608 -0.370265 1.625819 -0.845381 -0.315580 -1.169519 -1.111262 0.663258 0.801354 -0.732527 0.149926 0.150251 0.150261 0.151508 0.158114 0.151128 0.151329 0.150060 0.150851 0.163139 0.178504 0.159079 0.165914 0.164927 0.172348 0.164197 0.157616 0.177846 0.156520 0.148541 0.153507 0.149131 0.239035 0.232883 0.195000 -0.00000 -1.98498944e+00 5.50024351e-01 -2.07027992e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0453 1.3980 -5.2621 7.4229 -168.8838 -150.1224 -161.5200 6.4240 -14.7405 3.3234 -8.7084 10.0530 -1.3446 6.4240 -14.7405 3.3234 -27.2729 15.4186 -21.0292 5.5382 41.6501 -29.6610 -27.6600 -16.3080 -9.9689 -5.2199 -9164.3147 -3987.4369 -1613.5979 -26.8730 -245.9874 166.3072 3.3316 -4.2443 -5.6747 -2077.0852 -1866.4841 -933.9268 -40.2278 9.8863 -11.3447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1782.5615161 4.105E-9 6.408E-6 -8.1431513,6.8260512,1.3171001,-5.1433352,-10.5245141,-1.9675673 C01 [X(C19H25Cl1N2O1S1)] 2.2001853 0.4703792 1.8619068 -0.000002270 0.000017348 0.000006104 0.000008514 -0.000012448 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0.000002679 0.000003258 0.000000386 0.000003019 0.000000299 0.000000595 0.000002189 0.000003814 0.000000813 0.000000608 0.000004060 0.000001016 0.000001056 0.000006304 0.000002544 0.000002193 0.000004434 0.000001407 0.000004658 0.000005975 0.000000162 0.000001920 0.000002360 0.000001083 -0.000003680 0.000002363 -0.000000404 -0.000003805 0.000001373 0.000001974 -0.000002852 0.000004905 -0.000000719 -0.000001108 0.000002814 -0.000001693 -0.000001512 -0.000000980 -0.000000513 0.000001791 -0.000000523 -0.000001034 0.000002032 -0.000000554 -0.000000760 -0.000002967 0.000000787 -0.000002269 0.000002578 -0.000004283 -0.000002181 -0.000004327 -0.000002131 0.000002095 -0.000001047 -0.000006435 -0.000007413 0.000005711 -0.000000163 0.000010025 -0.000005871 -0.000007529 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.264,-2.1716,-2.0516;.0481,-3.2049,-.0419;-3.5774,.2691,-1.0645;-2.3732,.5141,.8901;-1.4513,.0736,1.7509;4.1292,2.2524,-.8411;-3.0891,1.8011,1.2883;3.501,.9084,-.4402;5.4497,2.4531,-.0646;4.4387,2.329,-2.3457;3.1504,3.3953,-.4895;-2.8318,2.8628,.2071;-2.5229,2.3071,2.6193;-4.5859,1.5028,1.4654;3.2362,-.1156,-1.3598;3.1605,.6673,.8989;2.3046,-1.5411,.3711;2.6496,-1.3158,-.9633;2.5729,-.5297,1.2984;-2.7004,-.1442,-.3038;1.6585,-2.8285,.8083;-.9248,-1.764,.2881;-1.9053,-1.3356,-.5662;-.7666,-.9982,1.4831;5.9079,3.4086,-.3399;5.2889,2.4595,1.0165;6.1627,1.6555,-.2954;3.5348,2.226,-2.9532;4.8833,3.3011,-2.5773;5.1505,1.5579,-2.6548;2.2022,3.274,-1.0223;2.934,3.4293,.5813;3.5797,4.3611,-.7747;-3.2807,3.8064,.5277;-3.2632,2.5866,-.7528;-1.7573,3.0225,.0801;-1.4566,2.5288,2.5533;-2.68,1.5953,3.4308;-3.0508,3.2314,2.8666;-5.0865,2.4082,1.818;-4.7307,.7198,2.2152;-5.0555,1.1911,.5346;3.4815,.0101,-2.4062;3.347,1.4266,1.6496;2.449,-2.0803,-1.707;2.3206,-.6768,2.3435;2.2579,-3.6963,.5209;1.522,-2.87,1.8885;-.0586,-1.2899,2.2454; Gaussian 16 GINC-FUENTE ALCAMI Optimization Pyridaben CONF111 octanol EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.264,-2.1716,-2.0516;.0481,-3.2049,-.0419;-3.5774,.2691,-1.0645;-2.3732,.5141,.8901;-1.4513,.0736,1.7509;4.1292,2.2524,-.8411;-3.0891,1.8011,1.2883;3.501,.9084,-.4402;5.4497,2.4531,-.0646;4.4387,2.329,-2.3457;3.1504,3.3953,-.4895;-2.8318,2.8628,.2071;-2.5229,2.3071,2.6193;-4.5859,1.5028,1.4654;3.2362,-.1156,-1.3598;3.1605,.6673,.8989;2.3046,-1.5411,.3711;2.6496,-1.3158,-.9633;2.5729,-.5297,1.2984;-2.7004,-.1442,-.3038;1.6585,-2.8285,.8083;-.9248,-1.764,.2881;-1.9053,-1.3356,-.5662;-.7666,-.9982,1.4831;5.9079,3.4086,-.3399;5.2889,2.4595,1.0165;6.1627,1.6555,-.2954;3.5348,2.226,-2.9532;4.8833,3.3011,-2.5773;5.1505,1.5579,-2.6548;2.2022,3.274,-1.0223;2.934,3.4293,.5813;3.5797,4.3611,-.7747;-3.2807,3.8064,.5277;-3.2632,2.5866,-.7528;-1.7573,3.0225,.0801;-1.4566,2.5288,2.5533;-2.68,1.5953,3.4308;-3.0508,3.2314,2.8666;-5.0865,2.4082,1.818;-4.7307,.7198,2.2152;-5.0555,1.1911,.5346;3.4815,.0101,-2.4062;3.347,1.4266,1.6496;2.449,-2.0803,-1.707;2.3206,-.6768,2.3435;2.2579,-3.6963,.5209;1.522,-2.87,1.8885;-.0586,-1.2899,2.2454; Optimization Pyridaben CONF111 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 32 16 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 1 34.9688527 31.9720718 15.9949146 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 1.0078250 3 0 0 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 1 14.2400000 13.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1.7419 1.8596 1.7697 1.2323 1.336 1.5256 1.4021 1.2998 1.5368 1.545 1.538 1.5453 1.537 1.5324 1.5364 1.4016 1.4025 1.0948 1.093 1.0944 1.0939 1.0938 1.094 1.0943 1.093 1.0948 1.093 1.0881 1.0937 1.0911 1.0908 1.0927 1.093 1.0937 1.0881 1.3935 1.0821 1.3921 1.084 1.3966 1.3981 1.5053 1.0852 1.0851 1.4561 1.0932 1.0896 1.3692 1.4281 1.0805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 5 5 7 4 8 8 8 9 9 10 4 4 4 12 12 13 6 6 15 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 3 3 4 2 2 2 17 17 47 2 2 23 1 1 20 5 5 22 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 22 7 20 20 24 9 10 11 10 11 11 12 13 14 13 14 14 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 19 21 21 17 45 45 17 46 46 4 23 23 17 47 48 47 48 48 23 24 24 20 22 22 22 49 49 103.0644 115.7091 123.7037 120.5833 120.1746 109.382 112.3997 109.1781 108.2548 109.3228 108.2552 108.6983 109.3801 108.8708 108.7247 112.2325 108.8998 123.0211 119.9132 117.0651 110.1625 111.8473 110.8604 107.7684 108.0829 107.9821 111.8601 109.4649 111.8562 107.5699 108.324 107.5835 110.8544 111.8005 110.1697 107.9949 108.104 107.7829 108.7385 112.2616 110.3093 108.3584 108.1538 108.9155 112.0627 112.176 107.2971 108.5614 108.2984 108.306 108.817 110.3072 112.173 108.1312 108.3925 108.9188 121.4713 120.4504 118.0779 121.6225 119.9361 118.4396 118.0087 121.4349 120.556 120.9862 119.3093 119.7009 120.8424 119.4155 119.7421 122.2942 123.4875 114.2134 114.3312 101.1858 109.7007 111.5433 111.9774 107.4057 122.1488 122.1199 115.702 115.7147 121.9632 122.3159 123.7932 114.9923 121.2108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 22 21 21 7 20 5 5 5 20 20 20 5 5 7 7 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 16 16 6 6 15 15 8 8 43 43 8 8 44 44 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 4 4 2 2 24 24 2 2 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 21 21 21 22 22 5 5 7 7 7 7 7 7 20 20 20 20 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 17 47 48 23 24 24 24 12 13 14 12 13 14 3 23 3 23 22 49 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 17 45 17 45 17 46 17 46 15 45 15 45 16 46 16 46 2 47 48 2 47 48 1 22 1 22 1 20 1 20 5 49 5 49 -55.7625 -175.777 70.9761 151.0684 -30.9858 -178.3891 2.333 119.9693 1.3935 -117.4952 -60.7286 -179.3043 61.807 178.2924 -2.4862 -0.9518 178.2696 0.493 -178.8087 -120.8291 59.4597 -0.5533 179.7355 119.5842 -60.127 -179.9207 -60.0883 60.4904 57.2998 177.1322 -62.2891 -60.4232 59.4092 179.9879 60.9226 -179.9492 -60.8065 -178.1521 -59.0239 60.1188 -59.7478 59.3804 178.5231 -60.0226 60.5365 -179.6387 -179.6459 -59.0868 60.738 62.6314 -176.8095 -56.9847 -175.7853 64.3312 -57.3369 -56.7975 -176.681 61.6508 63.7357 -56.1478 -177.816 60.7135 -61.7058 179.4663 -57.8458 179.7349 60.907 179.5842 57.1649 -61.6629 176.0964 57.6294 -63.9807 -63.5245 178.0085 56.3984 56.9074 -61.5596 176.8303 -179.1674 0.5882 0.5514 -179.6929 179.1011 -0.4106 -0.6269 179.8614 -0.0533 179.2572 -179.8145 -0.504 0.2049 -179.7671 179.7236 -0.2484 -0.3838 -179.6916 179.4098 0.102 0.3093 -179.7188 -179.4862 0.4857 -58.5933 55.4486 175.8547 121.1951 -124.763 -4.3569 0.0496 179.1598 -179.1612 -0.051 -0.4161 -179.4711 -178.4853 2.4597 179.1204 -1.6196 -2.8098 176.4502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00154 0.00161 0.00243 0.00277 0.00290 0.00319 0.00387 0.00612 0.00662 0.01038 0.01265 0.01337 0.01565 0.01704 0.01750 0.01756 0.02123 0.02251 0.02258 0.02327 0.02388 0.02569 0.02627 0.02779 0.02952 0.03430 0.04242 0.04436 0.04461 0.04489 0.04514 0.04556 0.04560 0.04581 0.04619 0.04641 0.04724 0.04749 0.04803 0.04832 0.05032 0.05143 0.05318 0.05900 0.06047 0.06117 0.07027 0.09010 0.11634 0.11838 0.11851 0.11926 0.12030 0.12049 0.12093 0.12155 0.12401 0.12597 0.12756 0.12846 0.13046 0.13273 0.13640 0.14141 0.14565 0.14608 0.14630 0.14694 0.14732 0.15165 0.15297 0.15532 0.15741 0.15983 0.16658 0.17620 0.17943 0.18154 0.18380 0.19089 0.19178 0.19232 0.19507 0.20292 0.20478 0.20744 0.21230 0.22922 0.23482 0.25152 0.25216 0.26765 0.26789 0.27164 0.27487 0.27702 0.27922 0.30133 0.30982 0.32291 0.32790 0.32872 0.33000 0.33019 0.33074 0.33181 0.33226 0.33257 0.33344 0.33386 0.33465 0.33572 0.33714 0.33876 0.33926 0.33969 0.34031 0.34120 0.34383 0.34462 0.34703 0.34833 0.34946 0.35324 0.35601 0.35964 0.36091 0.36726 0.37148 0.41187 0.42192 0.42427 0.45794 0.46177 0.49111 0.49857 0.51432 0.52151 0.57902 0.72473 Angle between quadratic step and forces= 80.19 degrees. 1 2 0.00199116 0.00000079 0.00000033 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 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 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 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0.00059 3.12657 -3.12719 -0.00121 -0.00726 -3.13227 -3.11523 0.04294 3.12634 -0.02806 -0.04885 3.07993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000006 0.007904 0.001991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.405758e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 694 A 694 1095 718 97 97 2413.2907056934 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 -0.0580467586 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.233021 0.000000 2.942117 5.124251 0.000000 3.984791 4.534526 2.308830 0.000000 4.490080 4.026277 3.533437 1.336005 0.000000 7.868313 6.861225 7.960811 6.949829 6.527452 0.000000 5.255298 6.055714 2.849772 1.525646 2.425060 7.539398 0.000000 6.731922 5.385220 7.134543 6.035829 5.479303 1.536789 6.871269 0.000000 9.210787 7.822521 9.341219 8.116006 7.522112 1.545037 8.669932 2.514918 0.000000 8.078859 7.430255 8.375042 7.756664 7.520669 1.537957 8.375696 2.555062 2.498220 0.000000 7.921278 7.306668 7.440866 6.380798 6.101496 1.545332 6.680822 2.511986 2.520962 2.498467 0.000000 5.547050 6.721071 2.983392 2.488660 3.474014 7.065869 1.536994 6.659023 8.296071 7.724056 6.046051 0.000000 6.476395 6.638859 4.340086 2.495517 2.625086 7.498574 1.532442 6.899598 8.413556 8.550773 6.560114 2.494588 0.000000 5.591207 6.775526 2.989949 2.490883 3.456841 9.046257 1.536428 8.329591 10.195959 9.831057 8.200786 2.551464 2.496856 0.000000 5.912535 4.630857 6.830788 6.076520 5.628957 2.583400 7.120134 1.401635 3.629869 2.897218 3.618222 6.938777 7.407493 8.472674 0.000000 6.796306 5.056294 7.029332 5.535767 4.727212 2.545287 6.363526 1.402516 3.059108 3.862907 3.060948 6.419131 6.160321 7.811820 2.391765 0.000000 5.209506 2.833812 6.319386 5.135611 4.314809 4.380575 6.411216 2.844239 5.102541 5.187768 5.081751 6.767815 6.570232 7.611894 2.428199 2.426584 0.000000 5.104916 3.344500 6.426240 5.657901 5.110253 3.864715 6.907797 2.438369 4.780522 4.289054 4.761271 6.991119 7.260554 8.136026 1.393457 2.767954 1.396624 0.000000 6.108529 3.915054 6.636797 5.071482 4.094229 3.839271 6.123034 2.439723 4.362513 4.993286 4.351549 6.473841 5.979948 7.443584 2.770895 1.392063 1.398145 2.395694 0.000000 2.712091 4.121940 1.232292 1.402114 2.414484 7.257781 2.543670 6.291544 8.557311 7.826347 6.840604 3.052969 3.819088 3.065615 6.029823 6.037736 5.239862 5.516283 5.524771 0.000000 4.898638 1.859552 6.365250 5.237735 4.356765 5.885624 6.648583 4.349482 6.559820 6.654081 6.530376 7.274265 6.865746 7.627832 3.814428 3.805914 1.505309 2.531678 2.522040 5.238499 0.000000 2.726485 1.769664 3.605363 2.765803 2.407026 6.553589 4.288877 5.221100 7.651368 7.242662 6.620428 5.005016 4.956043 5.045893 4.769371 4.793100 3.238137 3.813571 3.844239 2.475181 2.842073 0.000000 1.741866 2.754076 2.370438 2.400200 2.749721 7.026000 3.831364 5.854887 8.288720 7.539364 6.924406 4.368412 4.878342 4.401036 5.343544 5.640927 4.317846 4.572219 4.917364 1.456131 4.101057 1.369165 0.000000 4.014170 2.803355 3.999632 2.284709 1.299752 6.319576 3.642604 5.054325 7.276637 7.268040 6.207775 4.560790 3.911639 4.565352 4.988338 4.305435 3.311060 4.213792 3.377203 2.768061 3.112263 1.428135 2.368590 0.000000 10.042323 8.841036 10.017533 8.858145 8.345669 2.179835 9.283355 3.471871 1.094765 2.710616 2.761569 8.773708 9.002665 10.817096 4.538513 4.073949 6.163486 5.772753 5.414443 9.312632 7.633911 8.592739 9.143528 8.203096 0.000000 9.375899 7.789239 9.366934 7.906234 7.187634 2.199695 8.408276 2.779286 1.093001 3.470488 2.777943 8.170865 7.976025 9.931180 4.061036 2.784981 5.032687 5.013861 4.048689 8.505955 6.417674 7.548448 8.286417 6.988728 1.767338 0.000000 9.420235 7.815160 9.868244 8.693077 8.041294 2.188397 9.387517 2.768347 1.094403 2.762137 3.484022 9.089008 9.184766 10.892907 3.582514 3.378796 5.054500 4.649398 4.494703 9.043942 6.450795 7.890910 8.608888 7.630202 1.772005 1.769446 0.000000 7.333444 7.080159 7.614477 7.253049 7.184916 2.194222 7.877029 2.837720 3.473076 1.093855 2.754041 7.136284 8.231395 9.273252 2.848048 4.172288 5.172621 4.157860 5.157114 7.177400 6.574058 6.805504 6.926662 6.969846 3.722757 4.346206 3.780839 0.000000 9.017271 8.493290 9.113963 8.511594 8.323295 2.163982 8.986234 3.493323 2.711791 1.093794 2.714959 8.213840 9.101933 10.451930 3.983617 4.689229 6.228174 5.376810 5.919014 8.634279 7.709353 8.221914 8.463390 8.178762 2.463252 3.713276 3.090619 1.765007 0.000000 8.321551 7.452959 8.964667 8.382236 8.074469 2.194249 9.137749 2.836805 2.756868 1.093954 3.473490 8.579603 9.341256 10.572420 2.853457 4.169187 5.182620 4.168194 5.160474 8.370195 6.590009 7.523639 7.906911 7.659492 3.059025 3.782949 2.569241 1.773604 1.765240 0.000000 7.117698 6.897664 6.514222 5.675303 5.592977 2.188542 5.958755 2.760747 3.483859 2.765155 1.094349 5.198235 6.043462 7.443415 3.559846 3.376940 5.013708 4.611899 4.471183 6.019621 6.394318 6.072624 6.190993 5.774305 3.770344 3.787828 4.339689 2.569484 3.099496 3.781818 0.000000 8.082213 7.261531 7.422510 6.063013 5.644398 2.199360 6.279238 2.778488 2.774735 3.470211 1.092983 5.805579 5.932162 7.812905 4.052919 2.789388 5.014536 4.998293 4.039642 6.730497 6.390524 6.476631 6.887676 5.840397 3.113351 2.583711 3.786747 3.781744 3.713947 4.346002 1.769531 0.000000 8.857610 8.381822 8.249436 7.280722 7.076211 2.180205 7.435280 3.469823 2.764362 2.708448 1.094788 6.657036 7.278784 8.936751 4.527918 4.076871 6.146192 5.755734 5.406689 7.743365 7.608438 7.677096 7.910899 7.260214 2.552778 3.121831 3.771166 3.050654 2.464255 3.722950 1.772216 1.767505 0.000000 6.589592 7.782252 3.890459 3.434285 4.333224 7.693876 2.153209 7.438204 8.854553 8.368283 6.524013 1.092985 2.682756 2.808800 7.836784 7.174974 7.734060 7.976727 7.325358 4.078650 8.276249 6.052808 5.433981 5.506181 9.238025 8.688604 9.720169 7.814454 8.749142 9.288115 5.722655 6.226379 7.004988 0.000000 5.032526 6.709114 2.359458 2.790517 3.983369 7.400516 2.193944 6.976324 8.741124 7.869116 6.469750 1.088083 3.463755 2.800842 7.064934 6.904742 7.021527 7.087629 6.926737 2.824176 7.482260 5.047717 4.154845 4.907541 9.217104 8.734173 9.482829 7.154399 8.378845 8.687138 5.515107 6.394963 7.069337 1.768524 0.000000 5.637376 6.484997 3.493466 2.706993 3.403151 6.007731 2.173777 5.691222 7.230948 6.689966 4.954670 1.093656 2.746948 3.497079 6.070956 5.513770 6.116392 6.271386 5.731797 3.326409 6.814139 4.862802 4.408265 4.372229 7.686364 7.130432 8.045864 6.151579 7.158002 7.572472 4.117827 4.735500 5.568354 1.770754 1.775255 0.000000 6.629543 6.471028 4.763680 2.768637 2.582955 6.542184 2.189742 6.013689 7.386260 7.667770 5.588726 2.739939 1.091094 3.468209 6.657943 5.245900 5.955877 6.633877 5.212115 4.105497 6.438110 4.882799 4.986571 3.749808 7.961156 6.918726 8.181168 7.438263 8.192341 8.468829 5.169878 4.896640 6.308564 3.010481 3.767990 2.539897 0.000000 6.664761 6.522537 4.771997 2.778151 2.578204 8.065151 2.190934 7.325360 8.890804 9.196838 7.252730 3.467254 1.090823 2.739271 7.802492 6.432937 6.636602 7.495805 6.054384 4.119911 6.728265 4.923586 5.016551 3.765735 9.552874 8.371349 9.595908 8.931818 9.808718 9.917296 6.817959 6.557449 8.032468 3.698397 4.338850 3.757087 1.771469 0.000000 7.348462 7.712840 4.950376 3.427726 3.711417 8.139903 2.130303 7.697840 9.025319 9.169202 7.052977 2.693798 1.092724 2.703296 8.281992 7.001841 7.594992 8.236456 6.944848 4.644242 7.945811 6.010149 5.826935 5.002106 9.516832 8.577252 9.867603 8.845949 9.622404 10.027326 6.536020 6.409297 7.648464 2.419517 3.682508 3.079164 1.770082 1.769948 0.000000 6.626812 7.831322 3.893880 3.436660 4.320820 9.592948 2.153739 9.005211 10.703202 10.395755 8.610759 2.808125 2.687808 1.093007 9.259354 8.478653 8.504007 9.024998 8.219946 4.087848 8.598661 6.088257 5.460766 5.511571 11.248700 10.406456 11.470711 9.855202 10.932205 11.203793 7.870374 8.179265 9.254181 2.623133 3.156791 3.805438 3.705580 3.008840 2.433376 0.000000 5.714055 6.582902 3.505703 2.712201 3.374580 9.496735 2.173278 8.651442 10.575593 10.366707 8.751283 3.497261 2.749034 1.093693 8.772141 8.000365 7.616264 8.289471 7.466217 3.348783 7.442556 4.936360 4.465817 4.382010 11.266622 10.239932 11.218052 9.864083 11.048086 11.047957 8.066653 8.292068 9.553118 3.804870 3.800999 4.324606 3.755838 2.539578 3.091013 1.770548 0.000000 5.078272 6.760446 2.364817 2.789159 3.964644 9.347581 2.192374 8.616457 10.597690 9.986478 8.558221 2.801202 3.464855 1.088115 8.605139 8.240652 7.852510 8.239917 7.857264 2.834199 7.830037 5.084838 4.185637 4.907909 11.219464 10.432988 11.258403 9.328957 10.626157 10.698999 7.709519 8.297173 9.291400 3.160581 2.610962 3.799803 4.337755 3.767476 3.690437 1.768948 1.775348 0.000000 6.156066 5.264500 7.189937 6.737781 6.451244 2.810119 7.747956 2.161648 3.914771 2.509375 3.904259 7.404415 8.160022 9.071983 1.082069 3.385054 3.391899 2.128842 3.852449 6.531445 4.659869 5.461014 5.849352 5.847220 4.659024 4.580527 3.788344 2.283102 3.581194 2.289748 3.768936 4.573444 4.647943 8.291428 7.407044 6.534678 7.438153 8.634126 8.991688 9.849173 9.449981 9.106262 0.000000 7.624302 5.932566 7.526829 5.842103 4.986427 2.738147 6.457142 2.158553 2.900616 4.238899 2.913736 6.505412 6.014277 7.935381 3.383437 1.083959 3.395418 3.851601 2.133078 6.546309 4.654589 5.502940 6.334548 4.777973 3.800513 2.288808 3.429796 4.675447 4.872440 4.668818 3.444153 2.307040 3.813472 7.130828 7.128276 5.573520 5.010600 6.286966 6.757947 8.492098 8.128277 8.479393 4.298177 0.000000 4.726525 3.130847 6.499973 6.060514 5.639975 4.727013 7.396525 3.412304 5.679228 4.879341 5.652996 7.482322 7.917522 8.508401 2.144767 3.853080 2.151804 1.085243 3.384132 5.677476 2.740782 3.932380 4.562522 4.657055 6.630239 6.007687 5.453462 4.612636 5.970112 4.629534 5.403517 5.985610 6.606051 8.513340 7.437792 6.850244 7.392442 8.137206 8.909542 9.452859 8.647155 8.487928 2.434036 4.936794 0.000000 6.524572 4.152781 6.877144 5.055896 3.891176 4.689719 6.043084 3.413967 5.038576 5.959017 5.029581 6.606055 5.695567 7.295268 3.855936 2.144571 2.153527 3.384061 1.085140 5.701061 2.724870 3.992416 5.172861 3.220868 6.062966 4.517594 5.212069 6.160858 6.826875 6.163276 5.191509 4.510213 6.057221 7.400760 7.170531 5.952943 4.958539 5.599147 6.663284 8.041035 7.189421 7.820962 4.937575 2.441252 4.288735 0.000000 5.421292 2.332728 7.231049 6.269824 5.429855 6.383079 7.707235 4.865402 6.953129 7.019757 7.218602 8.308153 7.956178 8.646390 4.161194 4.471990 2.160892 2.832540 3.275800 6.154846 1.093159 3.730683 4.907872 4.165697 8.033813 6.879435 6.675015 6.983854 8.090449 6.786688 7.139299 7.157875 8.267309 9.325605 8.460547 7.839579 7.528609 7.800714 9.037551 9.637814 8.438815 8.796180 4.878795 5.357674 2.758958 3.527467 0.000000 5.508747 2.451767 6.676633 5.255570 4.186164 6.362922 6.591049 4.859530 6.897595 7.311926 6.896364 7.392373 6.610414 7.523705 4.590932 4.021972 2.163507 3.438022 2.632332 5.483120 1.089580 3.125963 4.486243 2.984182 7.976283 6.584312 6.839991 7.311832 8.326100 7.308482 6.832543 6.586592 7.975949 8.336169 7.723320 6.981810 6.201644 6.322474 7.687223 8.457893 7.217320 7.847845 5.529841 4.674233 3.796193 2.377920 1.759196 0.000000 4.909735 2.984975 5.076209 3.232444 2.010827 6.293813 4.433408 4.971448 7.048964 7.375612 6.303035 5.393571 4.376264 5.376264 5.023165 4.000758 3.026614 4.198886 2.898136 3.845826 2.716725 2.192297 3.364142 1.080468 8.022321 6.645605 7.337262 7.231866 8.292055 7.697829 6.051320 5.830592 7.368369 6.269405 5.855512 5.115819 4.078225 4.074497 5.457256 6.256101 5.086157 5.835362 5.988305 4.396895 4.747046 2.458831 3.759053 2.263186 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4885,-2.2816,1.9666;.6688,-3.1687,-.5542;3.4864,.4728,1.695;2.5247,.9634,-.3458;1.8117,.5951,-1.4139;-4.3483,1.3664,.6028;3.0577,2.3928,-.3667;-3.4541,.2411,.0588;-5.5705,1.5442,-.3255;-4.8607,1.0731,2.0229;-3.5402,2.683,.642;2.4845,3.1502,.8416;2.5931,3.09,-1.6499;4.5935,2.3507,-.3513;-3.1421,-.91,.7951;-2.9052,.3441,-1.2277;-1.7635,-1.7852,-1.002;-2.3136,-1.903,.2763;-2.0758,-.6451,-1.7487;2.7996,.1153,.7364;-.8567,-2.8455,-1.5673;1.4177,-1.5695,-.4376;2.1908,-1.2033,.6314;1.2897,-.5938,-1.4726;-6.2162,2.3447,.0498;-5.2729,1.8057,-1.3442;-6.1618,.6244,-.3719;-4.0399,.9684,2.7385;-5.4903,1.901,2.3615;-5.4656,.1623,2.0577;-2.6633,2.5827,1.289;-3.1943,2.9767,-.3524;-4.1608,3.4954,1.0336;2.8049,4.1937,.7862;2.8271,2.7363,1.7878;1.3913,3.1278,.8199;1.5053,3.1418,-1.7174;2.9736,2.5987,-2.5464;2.9842,4.11,-1.6253;4.975,3.3714,-.4367;4.966,1.7757,-1.2038;4.9831,1.9142,.5661;-3.5402,-1.0481,1.7917;-3.1179,1.2139,-1.8386;-2.0854,-2.7743,.8817;-1.6675,-.527,-2.7471;-1.3326,-3.8296,-1.5538;-.5749,-2.6338,-2.5983;.7475,-.81,-2.3818; 0.2540624 0.1353135 0.1087739 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= 694 RedAO= T EigKep= 1.37D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.93D-07 NBFU= 692 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= 692 690 690 690 692 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.56151607086 -1782.56151607069 0.000000000174 -1782.56151607 2 1.776641212438e+03 -9.013999488380e+03 3.041566717559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 15156 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 750000000 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= 5.77D-14 1.00D-09 XBig12= 3.26D+02 5.94D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.77D-14 1.00D-09 XBig12= 6.50D+01 1.11D+00. 147 vectors produced by pass 2 Test12= 5.77D-14 1.00D-09 XBig12= 6.20D-01 6.56D-02. 147 vectors produced by pass 3 Test12= 5.77D-14 1.00D-09 XBig12= 2.17D-03 4.34D-03. 147 vectors produced by pass 4 Test12= 5.77D-14 1.00D-09 XBig12= 6.23D-06 2.14D-04. 119 vectors produced by pass 5 Test12= 5.77D-14 1.00D-09 XBig12= 1.20D-08 7.41D-06. 45 vectors produced by pass 6 Test12= 5.77D-14 1.00D-09 XBig12= 1.81D-11 2.85D-07. 3 vectors produced by pass 7 Test12= 5.77D-14 1.00D-09 XBig12= 2.60D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 902 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.842 5.137 413.646 23.012 -5.204 368.202 385.517 5.645 460.725 33.573 -11.659 438.025 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67621.400S Fri Sep 6 02:25:59 2024 -101.56923 -88.87176 -19.10048 -14.40849 -14.37164 -10.29618 -10.25751 -10.24517 -10.23139 -10.22706 -10.21457 -10.18776 -10.18637 -10.18151 -10.17579 -10.17416 -10.17144 -10.17130 -10.15650 -10.15458 -10.15436 -10.15173 -10.15156 -10.15013 -9.48378 -7.95755 -7.24845 -7.23884 -7.23794 -5.92157 -5.91740 -5.91152 -1.07635 -1.02851 -0.90633 -0.87326 -0.86935 -0.83390 -0.81500 -0.79985 -0.78161 -0.74951 -0.73812 -0.69551 -0.69057 -0.68559 -0.68140 -0.68054 -0.66056 -0.63551 -0.60765 -0.59562 -0.58330 -0.56242 -0.54887 -0.51300 -0.50087 -0.48707 -0.48192 -0.46661 -0.46148 -0.45470 -0.44599 -0.44142 -0.43967 -0.43558 -0.43285 -0.42859 -0.42216 -0.42048 -0.41192 -0.39928 -0.39220 -0.38993 -0.38802 -0.38415 -0.37996 -0.37219 -0.37036 -0.36361 -0.36116 -0.35920 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.332025 -0.360745 -0.348506 0.444081 0.101100 0.367329 -0.328752 0.718662 -0.605335 -0.560877 -0.612322 -0.366691 -0.434150 -0.395723 -0.637608 -0.370265 1.625819 -0.845381 -0.315580 -1.169519 -1.111262 0.663258 0.801354 -0.732527 0.149926 0.150251 0.150261 0.151508 0.158114 0.151128 0.151329 0.150060 0.150851 0.163139 0.178504 0.159079 0.165914 0.164927 0.172348 0.164197 0.157616 0.177846 0.156520 0.148541 0.153507 0.149131 0.239035 0.232883 0.195000 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S O N N C C C C C C C C C C C C C C C C C C C 0.332025 -0.360745 -0.348506 0.444081 0.101100 0.367329 -0.328752 0.718662 -0.154898 -0.100127 -0.160082 0.134031 0.069040 0.103937 -0.481088 -0.221724 1.625819 -0.691874 -0.166449 -1.169519 -0.639345 0.663258 0.801354 -0.537527 -0.00000 -1.98498936e+00 5.50024388e-01 -2.07027993e+00 3.69842010e+02 5.13700852e+00 4.13646025e+02 2.30116037e+01 -5.20416020e+00 3.68202104e+02 -11.5282 -7.7635 -0.0022 -0.0014 -0.0013 2.4724 10.5108 11.6868 27.4687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.4750 9.8915 27.4382 44.7194 45.5811 62.5133 73.7233 103.6610 112.7353 149.6594 180.7308 181.5376 199.1806 218.1277 237.8347 241.8777 251.3928 266.2532 273.0141 283.2876 299.1814 306.4067 322.8729 338.3171 344.0466 346.5559 350.9280 377.9547 379.8173 385.9418 389.4844 420.1805 435.2198 447.5002 460.4602 476.6440 491.2971 530.2383 549.2550 562.4889 569.4140 638.9353 641.3059 648.1043 656.9073 665.0458 686.1203 760.7598 769.5289 789.4270 819.8593 844.6636 850.0037 856.3570 858.2978 902.1247 911.2777 934.2735 939.4711 941.5976 944.7932 946.0838 970.4905 980.1109 980.5534 996.0028 1035.2425 1046.4135 1047.0962 1054.0139 1057.1479 1107.5582 1129.1049 1144.4988 1156.8563 1177.4718 1203.6227 1219.5141 1220.5786 1225.7999 1227.0646 1235.5953 1247.4918 1265.7812 1284.6584 1284.8621 1291.2486 1327.1283 1354.6112 1400.1062 1400.8866 1401.9389 1404.6620 1423.7477 1427.1345 1427.8076 1439.4618 1467.8901 1476.9316 1479.0644 1480.4513 1483.1009 1483.1605 1484.8055 1491.2748 1495.8480 1498.1130 1500.2422 1507.6927 1508.4459 1514.4240 1544.3748 1603.3354 1604.8851 1643.4903 1648.3582 3014.8434 3016.2505 3023.8404 3034.8121 3036.7910 3045.8923 3061.6512 3077.6116 3078.6453 3085.9068 3086.8079 3090.0529 3092.3956 3096.4518 3097.5585 3111.5870 3116.5852 3122.0225 3141.2418 3143.4748 3161.7325 3164.8917 3181.3231 3200.9722 3221.6781 5.4603 4.2101 3.2947 4.1664 4.2867 3.9688 4.7117 5.0605 4.8377 5.3872 7.4176 1.5874 2.8800 2.6956 1.4870 1.0896 2.3375 2.8406 4.4063 1.4596 2.3308 4.0765 2.9965 2.6845 1.3055 2.4182 1.0643 3.0437 3.2985 3.6760 2.8305 2.8600 3.2518 3.2244 3.8021 2.8950 4.0490 3.1378 5.9661 4.1267 2.8885 5.9935 6.5132 6.4278 7.3825 4.3324 4.7692 3.6629 11.3244 5.9827 3.6830 3.4096 1.5476 1.6062 2.0838 1.3150 1.6557 1.7718 1.6764 1.7117 9.4071 1.7067 1.2083 1.1970 1.3317 1.3571 2.9318 1.4915 1.4487 1.3809 1.3779 6.8315 2.7432 1.4644 3.7951 1.1744 2.0610 1.4487 2.6731 2.4451 2.8209 1.7570 2.7503 3.7989 2.9012 2.2122 2.9064 4.2698 1.3888 1.2044 1.2267 1.2412 1.2439 1.5453 1.2137 1.2435 2.4647 1.0462 1.0452 1.0494 1.0472 1.0484 1.0496 1.1020 1.1479 1.0658 1.0507 1.0502 3.1752 1.0618 1.2859 2.2721 6.4242 6.6979 11.0453 5.6846 1.0351 1.0350 1.0361 1.0386 1.0382 1.0370 1.0625 1.1026 1.1024 1.1015 1.1028 1.1018 1.1012 1.1026 1.1023 1.1015 1.1046 1.1037 1.0992 1.0988 1.0884 1.0897 1.0934 1.0916 1.0913 0.0001 0.0002 0.0015 0.0049 0.0052 0.0091 0.0151 0.0320 0.0362 0.0711 0.1428 0.0308 0.0673 0.0756 0.0496 0.0376 0.0870 0.1186 0.1935 0.0690 0.1229 0.2255 0.1840 0.1810 0.0910 0.1711 0.0772 0.2562 0.2804 0.3226 0.2530 0.2975 0.3629 0.3804 0.4750 0.3875 0.5758 0.5198 1.0604 0.7693 0.5518 1.4416 1.5783 1.5907 1.8770 1.1290 1.3228 1.2490 3.9511 2.1967 1.4586 1.4332 0.6588 0.6940 0.9044 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] 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 0 339.7340999999997 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oldchk=opt-b3lyp-pople.chk #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 Pyridaben CONF111 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 32 16 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 1 34.9688527 31.9720718 15.9949146 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 1.0078250 3 0 0 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 1 14.2400000 13.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 694 A 694 1095 718 97 97 2413.2907056934 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 -0.0580467586 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.233021 0.000000 2.942117 5.124251 0.000000 3.984791 4.534526 2.308830 0.000000 4.490080 4.026277 3.533437 1.336005 0.000000 7.868313 6.861225 7.960811 6.949829 6.527452 0.000000 5.255298 6.055714 2.849772 1.525646 2.425060 7.539398 0.000000 6.731922 5.385220 7.134543 6.035829 5.479303 1.536789 6.871269 0.000000 9.210787 7.822521 9.341219 8.116006 7.522112 1.545037 8.669932 2.514918 0.000000 8.078859 7.430255 8.375042 7.756664 7.520669 1.537957 8.375696 2.555062 2.498220 0.000000 7.921278 7.306668 7.440866 6.380798 6.101496 1.545332 6.680822 2.511986 2.520962 2.498467 0.000000 5.547050 6.721071 2.983392 2.488660 3.474014 7.065869 1.536994 6.659023 8.296071 7.724056 6.046051 0.000000 6.476395 6.638859 4.340086 2.495517 2.625086 7.498574 1.532442 6.899598 8.413556 8.550773 6.560114 2.494588 0.000000 5.591207 6.775526 2.989949 2.490883 3.456841 9.046257 1.536428 8.329591 10.195959 9.831057 8.200786 2.551464 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4.356765 5.885624 6.648583 4.349482 6.559820 6.654081 6.530376 7.274265 6.865746 7.627832 3.814428 3.805914 1.505309 2.531678 2.522040 5.238499 0.000000 2.726485 1.769664 3.605363 2.765803 2.407026 6.553589 4.288877 5.221100 7.651368 7.242662 6.620428 5.005016 4.956043 5.045893 4.769371 4.793100 3.238137 3.813571 3.844239 2.475181 2.842073 0.000000 1.741866 2.754076 2.370438 2.400200 2.749721 7.026000 3.831364 5.854887 8.288720 7.539364 6.924406 4.368412 4.878342 4.401036 5.343544 5.640927 4.317846 4.572219 4.917364 1.456131 4.101057 1.369165 0.000000 4.014170 2.803355 3.999632 2.284709 1.299752 6.319576 3.642604 5.054325 7.276637 7.268040 6.207775 4.560790 3.911639 4.565352 4.988338 4.305435 3.311060 4.213792 3.377203 2.768061 3.112263 1.428135 2.368590 0.000000 10.042323 8.841036 10.017533 8.858145 8.345669 2.179835 9.283355 3.471871 1.094765 2.710616 2.761569 8.773708 9.002665 10.817096 4.538513 4.073949 6.163486 5.772753 5.414443 9.312632 7.633911 8.592739 9.143528 8.203096 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6.269405 5.855512 5.115819 4.078225 4.074497 5.457256 6.256101 5.086157 5.835362 5.988305 4.396895 4.747046 2.458831 3.759053 2.263186 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4885,-2.2816,1.9666;.6688,-3.1687,-.5542;3.4864,.4728,1.695;2.5247,.9634,-.3458;1.8117,.5951,-1.4139;-4.3483,1.3664,.6028;3.0577,2.3928,-.3667;-3.4541,.2411,.0588;-5.5705,1.5442,-.3255;-4.8607,1.0731,2.0229;-3.5402,2.683,.642;2.4845,3.1502,.8416;2.5931,3.09,-1.6499;4.5935,2.3507,-.3513;-3.1421,-.91,.7951;-2.9052,.3441,-1.2277;-1.7635,-1.7852,-1.002;-2.3136,-1.903,.2763;-2.0758,-.6451,-1.7487;2.7996,.1153,.7364;-.8567,-2.8455,-1.5673;1.4177,-1.5695,-.4376;2.1908,-1.2033,.6314;1.2897,-.5938,-1.4726;-6.2162,2.3447,.0498;-5.2729,1.8057,-1.3442;-6.1618,.6244,-.3719;-4.0399,.9684,2.7385;-5.4903,1.901,2.3615;-5.4656,.1623,2.0577;-2.6633,2.5827,1.289;-3.1943,2.9767,-.3524;-4.1608,3.4954,1.0336;2.8049,4.1937,.7862;2.8271,2.7363,1.7878;1.3913,3.1278,.8199;1.5053,3.1418,-1.7174;2.9736,2.5987,-2.5464;2.9842,4.11,-1.6253;4.975,3.3714,-.4367;4.966,1.7757,-1.2038;4.9831,1.9142,.5661;-3.5402,-1.0481,1.7917;-3.1179,1.2139,-1.8386;-2.0854,-2.7743,.8817;-1.6675,-.527,-2.7471;-1.3326,-3.8296,-1.5538;-.5749,-2.6338,-2.5983;.7475,-.81,-2.3818; 0.2540624 0.1353135 0.1087739 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= 694 RedAO= T EigKep= 1.37D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.93D-07 NBFU= 692 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= 694 692 692 693 694 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.56151607056 -1782.56151607075 -0.000000000185 -1782.56151607 2 1.776641212444e+03 -9.013999488201e+03 3.041566717374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.01311 0.01950 0.02368 0.02891 0.03202 0.03316 0.03597 0.04095 0.04423 0.04844 0.05289 0.05423 0.05543 0.05724 0.06168 0.06361 0.06540 0.06766 0.07321 0.07476 0.07769 0.08083 0.08288 0.08844 0.08899 0.08969 0.09042 0.09747 0.09966 0.10428 0.10798 0.10984 0.11255 0.11639 0.11963 0.11996 0.12236 0.12645 0.12729 0.13065 0.13311 0.13541 0.13680 0.14216 0.14736 0.14854 0.15061 0.15085 0.15774 0.15926 0.16000 0.16378 0.16747 0.16773 0.17218 0.17690 0.17898 0.18062 0.18329 0.18556 0.19075 0.19173 0.19312 0.19541 0.19862 0.20022 0.20116 0.20442 0.20733 0.20995 0.21202 0.21314 0.21427 0.21652 0.21803 0.22240 0.22398 0.22668 0.23036 0.23255 0.23485 0.23608 0.23738 0.24313 0.24457 0.24767 0.24791 0.25235 0.25403 0.25738 0.26034 0.26188 0.26281 0.26555 0.26654 0.26914 0.27245 0.27406 0.27463 0.27874 0.28045 0.28267 0.28537 0.28847 0.29111 0.29298 0.29655 0.30107 0.30328 0.30421 0.31082 0.31198 0.31467 0.31658 0.32456 0.32764 0.32954 0.33186 0.33736 0.34105 0.34370 0.34466 0.35121 0.35633 0.35713 0.35929 0.36424 0.36701 0.36932 0.37351 0.38042 0.38496 0.39185 0.39844 0.40308 0.40676 0.40995 0.41799 0.42780 0.43577 0.44784 0.45001 0.46050 0.46783 0.47077 0.47277 0.48562 0.48598 0.49287 0.50004 0.50331 0.50737 0.51191 0.51756 0.52819 0.53279 0.53560 0.54357 0.55282 0.55506 0.55632 0.56069 0.56509 0.56981 0.57378 0.57596 0.58131 0.58638 0.59255 0.59471 0.60063 0.60636 0.61314 0.61539 0.61868 0.62606 0.62956 0.63845 0.64404 0.64674 0.65100 0.65344 0.65819 0.65905 0.66326 0.66798 0.67177 0.67806 0.68110 0.68386 0.68795 0.69255 0.69462 0.69726 0.70442 0.70958 0.71306 0.71854 0.72407 0.72622 0.73332 0.73492 0.73654 0.74061 0.74952 0.75006 0.75087 0.75745 0.76640 0.76828 0.77120 0.77470 0.77831 0.78489 0.78795 0.79160 0.79221 0.79847 0.81021 0.81856 0.82615 0.83126 0.83624 0.84202 0.84938 0.85485 0.85903 0.86571 0.87411 0.87484 0.88167 0.88833 0.90191 0.91068 0.91593 0.92475 0.92629 0.93083 0.93222 0.93794 0.94775 0.96131 0.96414 0.96842 0.97496 0.97991 0.98387 0.99300 1.00112 1.00550 1.01906 1.02046 1.03618 1.03794 1.05010 1.05578 1.06921 1.07169 1.07943 1.09352 1.09461 1.09974 1.10499 1.11553 1.11970 1.14345 1.15257 1.15941 1.16709 1.17294 1.18171 1.19248 1.20371 1.21192 1.21696 1.23060 1.24365 1.25208 1.25576 1.26184 1.27129 1.27414 1.28606 1.30340 1.32432 1.33124 1.33957 1.37727 1.38220 1.39307 1.40555 1.41574 1.43597 1.44369 1.45231 1.45626 1.46577 1.46864 1.47427 1.47819 1.47979 1.48153 1.49563 1.50166 1.51374 1.51428 1.52335 1.52568 1.53308 1.54253 1.54711 1.54837 1.55873 1.56333 1.57467 1.57804 1.57879 1.58214 1.58997 1.59462 1.59716 1.61579 1.61986 1.63129 1.64012 1.64613 1.65336 1.65635 1.66334 1.67063 1.67446 1.67824 1.68093 1.68654 1.70063 1.70599 1.70717 1.71130 1.71437 1.71862 1.72202 1.73415 1.73852 1.75230 1.76131 1.77223 1.77603 1.77982 1.78237 1.78890 1.79991 1.79998 1.80834 1.81450 1.81937 1.82743 1.84366 1.84642 1.84810 1.85082 1.86121 1.86630 1.89031 1.90195 1.91125 1.92042 1.92765 1.93524 1.94046 1.95733 1.96161 1.97377 1.98757 1.99715 2.00334 2.01358 2.01493 2.02009 2.02541 2.03147 2.03624 2.04907 2.05783 2.07685 2.08296 2.09330 2.10008 2.10678 2.11504 2.12671 2.13035 2.14008 2.15022 2.16019 2.17162 2.19337 2.20231 2.20809 2.21561 2.22520 2.22572 2.23632 2.25375 2.25855 2.26800 2.28934 2.29752 2.31166 2.33742 2.34421 2.35275 2.38197 2.39331 2.40057 2.40681 2.43181 2.43935 2.44405 2.44546 2.45005 2.45829 2.46680 2.47314 2.49755 2.49874 2.50928 2.52323 2.52642 2.53258 2.53547 2.54032 2.54056 2.55031 2.55302 2.55638 2.55938 2.56231 2.56354 2.57371 2.58566 2.59511 2.59832 2.60137 2.60479 2.61272 2.61584 2.63847 2.66098 2.66279 2.66999 2.67495 2.68313 2.70207 2.70648 2.71171 2.71857 2.72592 2.73502 2.75512 2.76490 2.76711 2.77101 2.77888 2.79212 2.79526 2.79688 2.81327 2.82055 2.82924 2.84384 2.85121 2.85388 2.86094 2.87421 2.88949 2.89249 2.89862 2.91099 2.92644 2.94187 2.94651 2.95212 2.96957 2.97668 2.98870 2.99924 3.02566 3.03153 3.05414 3.05882 3.07895 3.09291 3.11945 3.13025 3.14829 3.16491 3.18074 3.19887 3.20070 3.21704 3.21923 3.25066 3.26315 3.28336 3.29076 3.30833 3.34827 3.35381 3.41282 3.42371 3.46322 3.48797 3.52416 3.56666 3.57316 3.62563 3.65572 3.68335 3.74855 3.77823 3.78027 3.78215 3.78646 3.79319 3.80795 3.81139 3.81606 3.82203 3.82581 3.83047 3.85019 3.86134 3.86844 3.87202 3.87509 3.90249 4.01395 4.04192 4.04801 4.16613 4.17447 4.20214 4.25650 4.28176 4.28779 4.30131 4.30679 4.35684 4.45233 4.60880 4.85991 4.89312 5.09967 5.26692 5.52058 5.81279 8.00449 9.80113 17.36685 17.52588 17.56666 23.57455 23.63484 23.77167 23.82395 23.86421 23.88104 23.96694 23.97798 23.97951 23.98335 23.98481 23.98922 23.99972 24.00300 24.02735 24.04723 24.07032 24.11175 24.19166 25.90272 26.27578 26.68565 35.51429 35.60942 50.04722 189.18903 215.79852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.332025 -0.360745 -0.348506 0.444081 0.101100 0.367329 -0.328752 0.718662 -0.605335 -0.560877 -0.612322 -0.366691 -0.434150 -0.395723 -0.637608 -0.370265 1.625819 -0.845381 -0.315580 -1.169519 -1.111262 0.663258 0.801354 -0.732527 0.149926 0.150251 0.150261 0.151508 0.158114 0.151128 0.151329 0.150060 0.150851 0.163139 0.178504 0.159079 0.165914 0.164927 0.172348 0.164197 0.157616 0.177846 0.156520 0.148541 0.153507 0.149131 0.239035 0.232883 0.195000 -0.00000 -5.0453 1.3980 -5.2621 7.4229 -168.8838 -150.1224 -161.5200 6.4240 -14.7405 3.3234 -8.7084 10.0530 -1.3446 6.4240 -14.7405 3.3234 -27.2729 15.4186 -21.0292 5.5382 41.6501 -29.6610 -27.6600 -16.3080 -9.9689 -5.2199 -9164.3146 -3987.4369 -1613.5979 -26.8730 -245.9874 166.3072 3.3316 -4.2443 -5.6747 -2077.0852 -1866.4841 -933.9268 -40.2278 9.8863 -11.3447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction Pyridaben CONF111 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.5615161 RMSD=2.513e-10 Dipole=2.2001852,0.4703792,1.8619068 Quadrupole=-8.1431513,6.8260512,1.3171001,-5.1433353,-10.5245136,-1.9675672 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -2.2640286665 -2.1716292651 -2.0515795468 0 0.0480714562 -3.2049120652 -0.0418668893 0 -3.577353688 0.2690529083 -1.0645130799 0 -2.3731849495 0.5140694366 0.8901324111 0 -1.4512723981 0.0736138117 1.7509367629 0 4.1292076424 2.2523660159 -0.8411499536 0 -3.0891333445 1.8011185128 1.2882762864 0 3.5010028348 0.9083859972 -0.4401548775 0 5.4497390389 2.4531183358 -0.0645978623 0 4.4386740238 2.3289518028 -2.3457017824 0 3.1503837648 3.3952928239 -0.4894791735 0 -2.831752561 2.8628234649 0.2071246177 0 -2.5229070947 2.3071200915 2.6193392024 0 -4.5858710471 1.5027828716 1.46542778 0 3.2361961849 -0.1156369748 -1.3598481143 0 3.1604532498 0.6673245559 0.8988622368 0 2.3045604763 -1.5411201447 0.3711055555 0 2.6495704308 -1.3157943034 -0.9633435456 0 2.5728931813 -0.5297404814 1.2984233289 0 -2.7003655079 -0.1442159726 -0.30382628 0 1.6584816622 -2.8285105332 0.8083292863 0 -0.9248315403 -1.7639766804 0.2880984276 0 -1.9053205945 -1.3356030853 -0.5661553807 0 -0.7665555242 -0.9982078052 1.4831367645 0 5.9078655869 3.4085538825 -0.3398668943 0 5.2889188365 2.4595074 1.0164885168 0 6.1626881515 1.655530613 -0.29541444 0 3.5348456796 2.2260491248 -2.9531755844 0 4.8832865849 3.3010875394 -2.5773433046 0 5.1504738719 1.5579075613 -2.6548405127 0 2.2022405717 3.2739808394 -1.0223083484 0 2.9339922876 3.4293113039 0.5813289881 0 3.57973817 4.3611473611 -0.7746827746 0 -3.2807268907 3.8063777781 0.527661265 0 -3.2632270337 2.5866391675 -0.7528109238 0 -1.7573025426 3.0225224121 0.08009314 0 -1.4566061943 2.528772678 2.5533232837 0 -2.679998889 1.5952625585 3.43080387 0 -3.0507814712 3.2313842755 2.8665860706 0 -5.0864965065 2.4081649262 1.8180192821 0 -4.7307016579 0.7198246091 2.2152041812 0 -5.055465348 1.1911289619 0.5346498696 0 3.4815392845 0.0100740468 -2.4062120976 0 3.3470069442 1.4266463966 1.6495922971 0 2.4490370368 -2.0802914 -1.707038391 0 2.3205861126 -0.6768338614 2.3435235277 0 2.2579167536 -3.6963078595 0.5209229599 0 1.5220167674 -2.8699534261 1.8885346287 0 -0.0585572713 -1.2899388286 2.2453982065 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.264,-2.1716,-2.0516;.0481,-3.2049,-.0419;-3.5774,.2691,-1.0645;-2.3732,.5141,.8901;-1.4513,.0736,1.7509;4.1292,2.2524,-.8411;-3.0891,1.8011,1.2883;3.501,.9084,-.4402;5.4497,2.4531,-.0646;4.4387,2.329,-2.3457;3.1504,3.3953,-.4895;-2.8318,2.8628,.2071;-2.5229,2.3071,2.6193;-4.5859,1.5028,1.4654;3.2362,-.1156,-1.3598;3.1605,.6673,.8989;2.3046,-1.5411,.3711;2.6496,-1.3158,-.9633;2.5729,-.5297,1.2984;-2.7004,-.1442,-.3038;1.6585,-2.8285,.8083;-.9248,-1.764,.2881;-1.9053,-1.3356,-.5662;-.7666,-.9982,1.4831;5.9079,3.4086,-.3399;5.2889,2.4595,1.0165;6.1627,1.6555,-.2954;3.5348,2.226,-2.9532;4.8833,3.3011,-2.5773;5.1505,1.5579,-2.6548;2.2022,3.274,-1.0223;2.934,3.4293,.5813;3.5797,4.3611,-.7747;-3.2807,3.8064,.5277;-3.2632,2.5866,-.7528;-1.7573,3.0225,.0801;-1.4566,2.5288,2.5533;-2.68,1.5953,3.4308;-3.0508,3.2314,2.8666;-5.0865,2.4082,1.818;-4.7307,.7198,2.2152;-5.0555,1.1911,.5346;3.4815,.0101,-2.4062;3.347,1.4266,1.6496;2.449,-2.0803,-1.707;2.3206,-.6768,2.3435;2.2579,-3.6963,.5209;1.522,-2.87,1.8885;-.0586,-1.2899,2.2454; oldchk=opt-b3lyp-pople.chk #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 Pyridaben CONF111 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 32 16 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 1 34.9688527 31.9720718 15.9949146 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 1.0078250 3 0 0 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 1 14.2400000 13.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 694 A 694 1095 718 97 97 2413.2907056934 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 -0.0580467586 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.233021 0.000000 2.942117 5.124251 0.000000 3.984791 4.534526 2.308830 0.000000 4.490080 4.026277 3.533437 1.336005 0.000000 7.868313 6.861225 7.960811 6.949829 6.527452 0.000000 5.255298 6.055714 2.849772 1.525646 2.425060 7.539398 0.000000 6.731922 5.385220 7.134543 6.035829 5.479303 1.536789 6.871269 0.000000 9.210787 7.822521 9.341219 8.116006 7.522112 1.545037 8.669932 2.514918 0.000000 8.078859 7.430255 8.375042 7.756664 7.520669 1.537957 8.375696 2.555062 2.498220 0.000000 7.921278 7.306668 7.440866 6.380798 6.101496 1.545332 6.680822 2.511986 2.520962 2.498467 0.000000 5.547050 6.721071 2.983392 2.488660 3.474014 7.065869 1.536994 6.659023 8.296071 7.724056 6.046051 0.000000 6.476395 6.638859 4.340086 2.495517 2.625086 7.498574 1.532442 6.899598 8.413556 8.550773 6.560114 2.494588 0.000000 5.591207 6.775526 2.989949 2.490883 3.456841 9.046257 1.536428 8.329591 10.195959 9.831057 8.200786 2.551464 2.496856 0.000000 5.912535 4.630857 6.830788 6.076520 5.628957 2.583400 7.120134 1.401635 3.629869 2.897218 3.618222 6.938777 7.407493 8.472674 0.000000 6.796306 5.056294 7.029332 5.535767 4.727212 2.545287 6.363526 1.402516 3.059108 3.862907 3.060948 6.419131 6.160321 7.811820 2.391765 0.000000 5.209506 2.833812 6.319386 5.135611 4.314809 4.380575 6.411216 2.844239 5.102541 5.187768 5.081751 6.767815 6.570232 7.611894 2.428199 2.426584 0.000000 5.104916 3.344500 6.426240 5.657901 5.110253 3.864715 6.907797 2.438369 4.780522 4.289054 4.761271 6.991119 7.260554 8.136026 1.393457 2.767954 1.396624 0.000000 6.108529 3.915054 6.636797 5.071482 4.094229 3.839271 6.123034 2.439723 4.362513 4.993286 4.351549 6.473841 5.979948 7.443584 2.770895 1.392063 1.398145 2.395694 0.000000 2.712091 4.121940 1.232292 1.402114 2.414484 7.257781 2.543670 6.291544 8.557311 7.826347 6.840604 3.052969 3.819088 3.065615 6.029823 6.037736 5.239862 5.516283 5.524771 0.000000 4.898638 1.859552 6.365250 5.237735 4.356765 5.885624 6.648583 4.349482 6.559820 6.654081 6.530376 7.274265 6.865746 7.627832 3.814428 3.805914 1.505309 2.531678 2.522040 5.238499 0.000000 2.726485 1.769664 3.605363 2.765803 2.407026 6.553589 4.288877 5.221100 7.651368 7.242662 6.620428 5.005016 4.956043 5.045893 4.769371 4.793100 3.238137 3.813571 3.844239 2.475181 2.842073 0.000000 1.741866 2.754076 2.370438 2.400200 2.749721 7.026000 3.831364 5.854887 8.288720 7.539364 6.924406 4.368412 4.878342 4.401036 5.343544 5.640927 4.317846 4.572219 4.917364 1.456131 4.101057 1.369165 0.000000 4.014170 2.803355 3.999632 2.284709 1.299752 6.319576 3.642604 5.054325 7.276637 7.268040 6.207775 4.560790 3.911639 4.565352 4.988338 4.305435 3.311060 4.213792 3.377203 2.768061 3.112263 1.428135 2.368590 0.000000 10.042323 8.841036 10.017533 8.858145 8.345669 2.179835 9.283355 3.471871 1.094765 2.710616 2.761569 8.773708 9.002665 10.817096 4.538513 4.073949 6.163486 5.772753 5.414443 9.312632 7.633911 8.592739 9.143528 8.203096 0.000000 9.375899 7.789239 9.366934 7.906234 7.187634 2.199695 8.408276 2.779286 1.093001 3.470488 2.777943 8.170865 7.976025 9.931180 4.061036 2.784981 5.032687 5.013861 4.048689 8.505955 6.417674 7.548448 8.286417 6.988728 1.767338 0.000000 9.420235 7.815160 9.868244 8.693077 8.041294 2.188397 9.387517 2.768347 1.094403 2.762137 3.484022 9.089008 9.184766 10.892907 3.582514 3.378796 5.054500 4.649398 4.494703 9.043942 6.450795 7.890910 8.608888 7.630202 1.772005 1.769446 0.000000 7.333444 7.080159 7.614477 7.253049 7.184916 2.194222 7.877029 2.837720 3.473076 1.093855 2.754041 7.136284 8.231395 9.273252 2.848048 4.172288 5.172621 4.157860 5.157114 7.177400 6.574058 6.805504 6.926662 6.969846 3.722757 4.346206 3.780839 0.000000 9.017271 8.493290 9.113963 8.511594 8.323295 2.163982 8.986234 3.493323 2.711791 1.093794 2.714959 8.213840 9.101933 10.451930 3.983617 4.689229 6.228174 5.376810 5.919014 8.634279 7.709353 8.221914 8.463390 8.178762 2.463252 3.713276 3.090619 1.765007 0.000000 8.321551 7.452959 8.964667 8.382236 8.074469 2.194249 9.137749 2.836805 2.756868 1.093954 3.473490 8.579603 9.341256 10.572420 2.853457 4.169187 5.182620 4.168194 5.160474 8.370195 6.590009 7.523639 7.906911 7.659492 3.059025 3.782949 2.569241 1.773604 1.765240 0.000000 7.117698 6.897664 6.514222 5.675303 5.592977 2.188542 5.958755 2.760747 3.483859 2.765155 1.094349 5.198235 6.043462 7.443415 3.559846 3.376940 5.013708 4.611899 4.471183 6.019621 6.394318 6.072624 6.190993 5.774305 3.770344 3.787828 4.339689 2.569484 3.099496 3.781818 0.000000 8.082213 7.261531 7.422510 6.063013 5.644398 2.199360 6.279238 2.778488 2.774735 3.470211 1.092983 5.805579 5.932162 7.812905 4.052919 2.789388 5.014536 4.998293 4.039642 6.730497 6.390524 6.476631 6.887676 5.840397 3.113351 2.583711 3.786747 3.781744 3.713947 4.346002 1.769531 0.000000 8.857610 8.381822 8.249436 7.280722 7.076211 2.180205 7.435280 3.469823 2.764362 2.708448 1.094788 6.657036 7.278784 8.936751 4.527918 4.076871 6.146192 5.755734 5.406689 7.743365 7.608438 7.677096 7.910899 7.260214 2.552778 3.121831 3.771166 3.050654 2.464255 3.722950 1.772216 1.767505 0.000000 6.589592 7.782252 3.890459 3.434285 4.333224 7.693876 2.153209 7.438204 8.854553 8.368283 6.524013 1.092985 2.682756 2.808800 7.836784 7.174974 7.734060 7.976727 7.325358 4.078650 8.276249 6.052808 5.433981 5.506181 9.238025 8.688604 9.720169 7.814454 8.749142 9.288115 5.722655 6.226379 7.004988 0.000000 5.032526 6.709114 2.359458 2.790517 3.983369 7.400516 2.193944 6.976324 8.741124 7.869116 6.469750 1.088083 3.463755 2.800842 7.064934 6.904742 7.021527 7.087629 6.926737 2.824176 7.482260 5.047717 4.154845 4.907541 9.217104 8.734173 9.482829 7.154399 8.378845 8.687138 5.515107 6.394963 7.069337 1.768524 0.000000 5.637376 6.484997 3.493466 2.706993 3.403151 6.007731 2.173777 5.691222 7.230948 6.689966 4.954670 1.093656 2.746948 3.497079 6.070956 5.513770 6.116392 6.271386 5.731797 3.326409 6.814139 4.862802 4.408265 4.372229 7.686364 7.130432 8.045864 6.151579 7.158002 7.572472 4.117827 4.735500 5.568354 1.770754 1.775255 0.000000 6.629543 6.471028 4.763680 2.768637 2.582955 6.542184 2.189742 6.013689 7.386260 7.667770 5.588726 2.739939 1.091094 3.468209 6.657943 5.245900 5.955877 6.633877 5.212115 4.105497 6.438110 4.882799 4.986571 3.749808 7.961156 6.918726 8.181168 7.438263 8.192341 8.468829 5.169878 4.896640 6.308564 3.010481 3.767990 2.539897 0.000000 6.664761 6.522537 4.771997 2.778151 2.578204 8.065151 2.190934 7.325360 8.890804 9.196838 7.252730 3.467254 1.090823 2.739271 7.802492 6.432937 6.636602 7.495805 6.054384 4.119911 6.728265 4.923586 5.016551 3.765735 9.552874 8.371349 9.595908 8.931818 9.808718 9.917296 6.817959 6.557449 8.032468 3.698397 4.338850 3.757087 1.771469 0.000000 7.348462 7.712840 4.950376 3.427726 3.711417 8.139903 2.130303 7.697840 9.025319 9.169202 7.052977 2.693798 1.092724 2.703296 8.281992 7.001841 7.594992 8.236456 6.944848 4.644242 7.945811 6.010149 5.826935 5.002106 9.516832 8.577252 9.867603 8.845949 9.622404 10.027326 6.536020 6.409297 7.648464 2.419517 3.682508 3.079164 1.770082 1.769948 0.000000 6.626812 7.831322 3.893880 3.436660 4.320820 9.592948 2.153739 9.005211 10.703202 10.395755 8.610759 2.808125 2.687808 1.093007 9.259354 8.478653 8.504007 9.024998 8.219946 4.087848 8.598661 6.088257 5.460766 5.511571 11.248700 10.406456 11.470711 9.855202 10.932205 11.203793 7.870374 8.179265 9.254181 2.623133 3.156791 3.805438 3.705580 3.008840 2.433376 0.000000 5.714055 6.582902 3.505703 2.712201 3.374580 9.496735 2.173278 8.651442 10.575593 10.366707 8.751283 3.497261 2.749034 1.093693 8.772141 8.000365 7.616264 8.289471 7.466217 3.348783 7.442556 4.936360 4.465817 4.382010 11.266622 10.239932 11.218052 9.864083 11.048086 11.047957 8.066653 8.292068 9.553118 3.804870 3.800999 4.324606 3.755838 2.539578 3.091013 1.770548 0.000000 5.078272 6.760446 2.364817 2.789159 3.964644 9.347581 2.192374 8.616457 10.597690 9.986478 8.558221 2.801202 3.464855 1.088115 8.605139 8.240652 7.852510 8.239917 7.857264 2.834199 7.830037 5.084838 4.185637 4.907909 11.219464 10.432988 11.258403 9.328957 10.626157 10.698999 7.709519 8.297173 9.291400 3.160581 2.610962 3.799803 4.337755 3.767476 3.690437 1.768948 1.775348 0.000000 6.156066 5.264500 7.189937 6.737781 6.451244 2.810119 7.747956 2.161648 3.914771 2.509375 3.904259 7.404415 8.160022 9.071983 1.082069 3.385054 3.391899 2.128842 3.852449 6.531445 4.659869 5.461014 5.849352 5.847220 4.659024 4.580527 3.788344 2.283102 3.581194 2.289748 3.768936 4.573444 4.647943 8.291428 7.407044 6.534678 7.438153 8.634126 8.991688 9.849173 9.449981 9.106262 0.000000 7.624302 5.932566 7.526829 5.842103 4.986427 2.738147 6.457142 2.158553 2.900616 4.238899 2.913736 6.505412 6.014277 7.935381 3.383437 1.083959 3.395418 3.851601 2.133078 6.546309 4.654589 5.502940 6.334548 4.777973 3.800513 2.288808 3.429796 4.675447 4.872440 4.668818 3.444153 2.307040 3.813472 7.130828 7.128276 5.573520 5.010600 6.286966 6.757947 8.492098 8.128277 8.479393 4.298177 0.000000 4.726525 3.130847 6.499973 6.060514 5.639975 4.727013 7.396525 3.412304 5.679228 4.879341 5.652996 7.482322 7.917522 8.508401 2.144767 3.853080 2.151804 1.085243 3.384132 5.677476 2.740782 3.932380 4.562522 4.657055 6.630239 6.007687 5.453462 4.612636 5.970112 4.629534 5.403517 5.985610 6.606051 8.513340 7.437792 6.850244 7.392442 8.137206 8.909542 9.452859 8.647155 8.487928 2.434036 4.936794 0.000000 6.524572 4.152781 6.877144 5.055896 3.891176 4.689719 6.043084 3.413967 5.038576 5.959017 5.029581 6.606055 5.695567 7.295268 3.855936 2.144571 2.153527 3.384061 1.085140 5.701061 2.724870 3.992416 5.172861 3.220868 6.062966 4.517594 5.212069 6.160858 6.826875 6.163276 5.191509 4.510213 6.057221 7.400760 7.170531 5.952943 4.958539 5.599147 6.663284 8.041035 7.189421 7.820962 4.937575 2.441252 4.288735 0.000000 5.421292 2.332728 7.231049 6.269824 5.429855 6.383079 7.707235 4.865402 6.953129 7.019757 7.218602 8.308153 7.956178 8.646390 4.161194 4.471990 2.160892 2.832540 3.275800 6.154846 1.093159 3.730683 4.907872 4.165697 8.033813 6.879435 6.675015 6.983854 8.090449 6.786688 7.139299 7.157875 8.267309 9.325605 8.460547 7.839579 7.528609 7.800714 9.037551 9.637814 8.438815 8.796180 4.878795 5.357674 2.758958 3.527467 0.000000 5.508747 2.451767 6.676633 5.255570 4.186164 6.362922 6.591049 4.859530 6.897595 7.311926 6.896364 7.392373 6.610414 7.523705 4.590932 4.021972 2.163507 3.438022 2.632332 5.483120 1.089580 3.125963 4.486243 2.984182 7.976283 6.584312 6.839991 7.311832 8.326100 7.308482 6.832543 6.586592 7.975949 8.336169 7.723320 6.981810 6.201644 6.322474 7.687223 8.457893 7.217320 7.847845 5.529841 4.674233 3.796193 2.377920 1.759196 0.000000 4.909735 2.984975 5.076209 3.232444 2.010827 6.293813 4.433408 4.971448 7.048964 7.375612 6.303035 5.393571 4.376264 5.376264 5.023165 4.000758 3.026614 4.198886 2.898136 3.845826 2.716725 2.192297 3.364142 1.080468 8.022321 6.645605 7.337262 7.231866 8.292055 7.697829 6.051320 5.830592 7.368369 6.269405 5.855512 5.115819 4.078225 4.074497 5.457256 6.256101 5.086157 5.835362 5.988305 4.396895 4.747046 2.458831 3.759053 2.263186 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4885,-2.2816,1.9666;.6688,-3.1687,-.5542;3.4864,.4728,1.695;2.5247,.9634,-.3458;1.8117,.5951,-1.4139;-4.3483,1.3664,.6028;3.0577,2.3928,-.3667;-3.4541,.2411,.0588;-5.5705,1.5442,-.3255;-4.8607,1.0731,2.0229;-3.5402,2.683,.642;2.4845,3.1502,.8416;2.5931,3.09,-1.6499;4.5935,2.3507,-.3513;-3.1421,-.91,.7951;-2.9052,.3441,-1.2277;-1.7635,-1.7852,-1.002;-2.3136,-1.903,.2763;-2.0758,-.6451,-1.7487;2.7996,.1153,.7364;-.8567,-2.8455,-1.5673;1.4177,-1.5695,-.4376;2.1908,-1.2033,.6314;1.2897,-.5938,-1.4726;-6.2162,2.3447,.0498;-5.2729,1.8057,-1.3442;-6.1618,.6244,-.3719;-4.0399,.9684,2.7385;-5.4903,1.901,2.3615;-5.4656,.1623,2.0577;-2.6633,2.5827,1.289;-3.1943,2.9767,-.3524;-4.1608,3.4954,1.0336;2.8049,4.1937,.7862;2.8271,2.7363,1.7878;1.3913,3.1278,.8199;1.5053,3.1418,-1.7174;2.9736,2.5987,-2.5464;2.9842,4.11,-1.6253;4.975,3.3714,-.4367;4.966,1.7757,-1.2038;4.9831,1.9142,.5661;-3.5402,-1.0481,1.7917;-3.1179,1.2139,-1.8386;-2.0854,-2.7743,.8817;-1.6675,-.527,-2.7471;-1.3326,-3.8296,-1.5538;-.5749,-2.6338,-2.5983;.7475,-.81,-2.3818; 0.2540624 0.1353135 0.1087739 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= 694 RedAO= T EigKep= 1.37D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.93D-07 NBFU= 692 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= 694 692 692 693 694 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.56151607057 -1782.56151607062 -0.000000000057 -1782.56151607 2 1.776641212444e+03 -9.013999488201e+03 3.041566717374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 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 3.8804 319.51 0.0623 0.000 96 98 0.14258 97 98 0.68627 -1782.41891397 2 Singlet-A 4.2032 294.98 0.0621 0.000 93 98 0.48750 95 98 0.35175 96 98 0.33606 97 98 -0.10435 3 Singlet-A 4.2119 294.37 0.0642 0.000 95 98 0.50426 96 98 -0.47809 4 Singlet-A 4.2539 291.46 0.0638 0.000 93 98 0.50235 95 98 -0.32357 96 98 -0.35724 5 Singlet-A 4.5225 274.15 0.0331 0.000 94 98 0.69807 6 Singlet-A 4.8048 258.04 0.1054 0.000 94 99 -0.10864 95 99 0.13787 97 99 0.66881 7 Singlet-A 5.0345 246.27 0.0085 0.000 94 99 0.19600 94 100 0.14249 95 99 0.48209 96 100 0.15680 96 101 -0.14624 97 100 0.25719 97 101 -0.26267 8 Singlet-A 5.2372 236.74 0.0026 0.000 90 98 -0.12960 92 98 -0.21547 93 99 0.32771 93 100 -0.20651 93 101 -0.14285 96 99 0.40258 97 100 -0.16964 97 102 0.18135 9 Singlet-A 5.2748 235.05 0.0388 0.000 90 98 -0.12089 92 98 -0.13440 93 99 0.28179 93 100 -0.17455 93 101 -0.12236 95 99 -0.12087 95 100 0.10790 96 99 -0.10373 96 100 -0.11161 97 100 0.40622 97 102 -0.29731 10 Singlet-A 5.3144 233.30 0.0303 0.000 93 99 -0.11284 94 99 0.10477 95 102 -0.11868 96 99 0.39717 96 102 0.14260 97 101 -0.28033 97 102 -0.39017 PT26773.800S Fri Sep 6 03:23:45 2024 -101.56923 -88.87176 -19.10048 -14.40849 -14.37164 -10.29618 -10.25751 -10.24517 -10.23139 -10.22706 -10.21457 -10.18776 -10.18637 -10.18151 -10.17579 -10.17416 -10.17144 -10.17130 -10.15650 -10.15458 -10.15436 -10.15173 -10.15156 -10.15013 -9.48378 -7.95755 -7.24845 -7.23884 -7.23794 -5.92157 -5.91740 -5.91152 -1.07635 -1.02851 -0.90633 -0.87326 -0.86935 -0.83390 -0.81500 -0.79985 -0.78161 -0.74951 -0.73812 -0.69551 -0.69057 -0.68559 -0.68140 -0.68054 -0.66056 -0.63551 -0.60765 -0.59562 -0.58330 -0.56242 -0.54887 -0.51300 -0.50087 -0.48707 -0.48192 -0.46661 -0.46148 -0.45470 -0.44599 -0.44142 -0.43967 -0.43558 -0.43285 -0.42859 -0.42216 -0.42048 -0.41192 -0.39928 -0.39220 -0.38993 -0.38802 -0.38415 -0.37996 -0.37219 -0.37036 -0.36361 -0.36116 -0.35920 -0.35413 -0.34750 -0.34298 -0.34028 -0.32953 -0.32681 -0.32231 -0.32018 -0.31572 -0.30857 -0.26898 -0.26209 -0.25126 -0.24836 -0.23652 -0.07284 -0.03355 -0.01893 -0.01166 -0.00676 -0.00033 0.00810 0.01311 0.01950 0.02368 0.02891 0.03202 0.03316 0.03597 0.04095 0.04423 0.04844 0.05289 0.05423 0.05543 0.05724 0.06168 0.06361 0.06540 0.06766 0.07321 0.07476 0.07769 0.08083 0.08288 0.08844 0.08899 0.08969 0.09042 0.09747 0.09966 0.10428 0.10798 0.10984 0.11255 0.11639 0.11963 0.11996 0.12236 0.12645 0.12729 0.13065 0.13311 0.13541 0.13680 0.14216 0.14736 0.14854 0.15061 0.15085 0.15774 0.15926 0.16000 0.16378 0.16747 0.16773 0.17218 0.17690 0.17898 0.18062 0.18329 0.18556 0.19075 0.19173 0.19312 0.19541 0.19862 0.20022 0.20116 0.20442 0.20733 0.20995 0.21202 0.21314 0.21427 0.21652 0.21803 0.22240 0.22398 0.22668 0.23036 0.23255 0.23485 0.23608 0.23738 0.24313 0.24457 0.24767 0.24791 0.25235 0.25403 0.25738 0.26034 0.26188 0.26281 0.26555 0.26654 0.26914 0.27245 0.27406 0.27463 0.27874 0.28045 0.28267 0.28537 0.28847 0.29111 0.29298 0.29655 0.30107 0.30328 0.30421 0.31082 0.31198 0.31467 0.31658 0.32456 0.32764 0.32954 0.33186 0.33736 0.34105 0.34370 0.34466 0.35121 0.35633 0.35713 0.35929 0.36424 0.36701 0.36932 0.37351 0.38042 0.38496 0.39185 0.39844 0.40308 0.40676 0.40995 0.41799 0.42780 0.43577 0.44784 0.45001 0.46050 0.46783 0.47077 0.47277 0.48562 0.48598 0.49287 0.50004 0.50331 0.50737 0.51191 0.51756 0.52819 0.53279 0.53560 0.54357 0.55282 0.55506 0.55632 0.56069 0.56509 0.56981 0.57378 0.57596 0.58131 0.58638 0.59255 0.59471 0.60063 0.60636 0.61314 0.61539 0.61868 0.62606 0.62956 0.63845 0.64404 0.64674 0.65100 0.65344 0.65819 0.65905 0.66326 0.66798 0.67177 0.67806 0.68110 0.68386 0.68795 0.69255 0.69462 0.69726 0.70442 0.70958 0.71306 0.71854 0.72407 0.72622 0.73332 0.73492 0.73654 0.74061 0.74952 0.75006 0.75087 0.75745 0.76640 0.76828 0.77120 0.77470 0.77831 0.78489 0.78795 0.79160 0.79221 0.79847 0.81021 0.81856 0.82615 0.83126 0.83624 0.84202 0.84938 0.85485 0.85903 0.86571 0.87411 0.87484 0.88167 0.88833 0.90191 0.91068 0.91593 0.92475 0.92629 0.93083 0.93222 0.93794 0.94775 0.96131 0.96414 0.96842 0.97496 0.97991 0.98387 0.99300 1.00112 1.00550 1.01906 1.02046 1.03618 1.03794 1.05010 1.05578 1.06921 1.07169 1.07943 1.09352 1.09461 1.09974 1.10499 1.11553 1.11970 1.14345 1.15257 1.15941 1.16709 1.17294 1.18171 1.19248 1.20371 1.21192 1.21696 1.23060 1.24365 1.25208 1.25576 1.26184 1.27129 1.27414 1.28606 1.30340 1.32432 1.33124 1.33957 1.37727 1.38220 1.39307 1.40555 1.41574 1.43597 1.44369 1.45231 1.45626 1.46577 1.46864 1.47427 1.47819 1.47979 1.48153 1.49563 1.50166 1.51374 1.51428 1.52335 1.52568 1.53308 1.54253 1.54711 1.54837 1.55873 1.56333 1.57467 1.57804 1.57879 1.58214 1.58997 1.59462 1.59716 1.61579 1.61986 1.63129 1.64012 1.64613 1.65336 1.65635 1.66334 1.67063 1.67446 1.67824 1.68093 1.68654 1.70063 1.70599 1.70717 1.71130 1.71437 1.71862 1.72202 1.73415 1.73852 1.75230 1.76131 1.77223 1.77603 1.77982 1.78237 1.78890 1.79991 1.79998 1.80834 1.81450 1.81937 1.82743 1.84366 1.84642 1.84810 1.85082 1.86121 1.86630 1.89031 1.90195 1.91125 1.92042 1.92765 1.93524 1.94046 1.95733 1.96161 1.97377 1.98757 1.99715 2.00334 2.01358 2.01493 2.02009 2.02541 2.03147 2.03624 2.04907 2.05783 2.07685 2.08296 2.09330 2.10008 2.10678 2.11504 2.12671 2.13035 2.14008 2.15022 2.16019 2.17162 2.19337 2.20231 2.20809 2.21561 2.22520 2.22572 2.23632 2.25375 2.25855 2.26800 2.28934 2.29752 2.31166 2.33742 2.34421 2.35275 2.38197 2.39331 2.40057 2.40681 2.43181 2.43935 2.44405 2.44546 2.45005 2.45829 2.46680 2.47314 2.49755 2.49874 2.50928 2.52323 2.52642 2.53258 2.53547 2.54032 2.54056 2.55031 2.55302 2.55638 2.55938 2.56231 2.56354 2.57371 2.58566 2.59511 2.59832 2.60137 2.60479 2.61272 2.61584 2.63847 2.66098 2.66279 2.66999 2.67495 2.68313 2.70207 2.70648 2.71171 2.71857 2.72592 2.73502 2.75512 2.76490 2.76711 2.77101 2.77888 2.79212 2.79526 2.79688 2.81327 2.82055 2.82924 2.84384 2.85121 2.85388 2.86094 2.87421 2.88949 2.89249 2.89862 2.91099 2.92644 2.94187 2.94651 2.95212 2.96957 2.97668 2.98870 2.99924 3.02566 3.03153 3.05414 3.05882 3.07895 3.09291 3.11945 3.13025 3.14829 3.16491 3.18074 3.19887 3.20070 3.21704 3.21923 3.25066 3.26315 3.28336 3.29076 3.30833 3.34827 3.35381 3.41282 3.42371 3.46322 3.48797 3.52416 3.56666 3.57316 3.62563 3.65572 3.68335 3.74855 3.77823 3.78027 3.78215 3.78646 3.79319 3.80795 3.81139 3.81606 3.82203 3.82581 3.83047 3.85019 3.86134 3.86844 3.87202 3.87509 3.90249 4.01395 4.04192 4.04801 4.16613 4.17447 4.20214 4.25650 4.28176 4.28779 4.30131 4.30679 4.35684 4.45233 4.60880 4.85991 4.89312 5.09967 5.26692 5.52058 5.81279 8.00449 9.80113 17.36685 17.52588 17.56666 23.57455 23.63484 23.77167 23.82395 23.86421 23.88104 23.96694 23.97798 23.97951 23.98335 23.98481 23.98922 23.99972 24.00300 24.02735 24.04723 24.07032 24.11175 24.19166 25.90272 26.27578 26.68565 35.51429 35.60942 50.04722 189.18903 215.79852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.332025 -0.360745 -0.348506 0.444081 0.101100 0.367329 -0.328752 0.718662 -0.605335 -0.560877 -0.612322 -0.366691 -0.434150 -0.395723 -0.637608 -0.370265 1.625819 -0.845381 -0.315580 -1.169519 -1.111262 0.663258 0.801354 -0.732527 0.149926 0.150251 0.150261 0.151508 0.158114 0.151128 0.151329 0.150060 0.150851 0.163139 0.178504 0.159079 0.165914 0.164927 0.172348 0.164197 0.157616 0.177846 0.156520 0.148541 0.153507 0.149131 0.239035 0.232883 0.195000 -0.00000 -5.0453 1.3980 -5.2621 7.4229 -168.8838 -150.1224 -161.5200 6.4240 -14.7405 3.3234 -8.7084 10.0530 -1.3446 6.4240 -14.7405 3.3234 -27.2729 15.4186 -21.0292 5.5382 41.6501 -29.6610 -27.6600 -16.3080 -9.9689 -5.2199 -9164.3146 -3987.4369 -1613.5979 -26.8730 -245.9874 166.3072 3.3316 -4.2443 -5.6747 -2077.0852 -1866.4841 -933.9268 -40.2278 9.8863 -11.3447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Pyridaben CONF111 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.5615161 RMSD=3.023e-10 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -2.2640286665 -2.1716292651 -2.0515795468 0 0.0480714562 -3.2049120652 -0.0418668893 0 -3.577353688 0.2690529083 -1.0645130799 0 -2.3731849495 0.5140694366 0.8901324111 0 -1.4512723981 0.0736138117 1.7509367629 0 4.1292076424 2.2523660159 -0.8411499536 0 -3.0891333445 1.8011185128 1.2882762864 0 3.5010028348 0.9083859972 -0.4401548775 0 5.4497390389 2.4531183358 -0.0645978623 0 4.4386740238 2.3289518028 -2.3457017824 0 3.1503837648 3.3952928239 -0.4894791735 0 -2.831752561 2.8628234649 0.2071246177 0 -2.5229070947 2.3071200915 2.6193392024 0 -4.5858710471 1.5027828716 1.46542778 0 3.2361961849 -0.1156369748 -1.3598481143 0 3.1604532498 0.6673245559 0.8988622368 0 2.3045604763 -1.5411201447 0.3711055555 0 2.6495704308 -1.3157943034 -0.9633435456 0 2.5728931813 -0.5297404814 1.2984233289 0 -2.7003655079 -0.1442159726 -0.30382628 0 1.6584816622 -2.8285105332 0.8083292863 0 -0.9248315403 -1.7639766804 0.2880984276 0 -1.9053205945 -1.3356030853 -0.5661553807 0 -0.7665555242 -0.9982078052 1.4831367645 0 5.9078655869 3.4085538825 -0.3398668943 0 5.2889188365 2.4595074 1.0164885168 0 6.1626881515 1.655530613 -0.29541444 0 3.5348456796 2.2260491248 -2.9531755844 0 4.8832865849 3.3010875394 -2.5773433046 0 5.1504738719 1.5579075613 -2.6548405127 0 2.2022405717 3.2739808394 -1.0223083484 0 2.9339922876 3.4293113039 0.5813289881 0 3.57973817 4.3611473611 -0.7746827746 0 -3.2807268907 3.8063777781 0.527661265 0 -3.2632270337 2.5866391675 -0.7528109238 0 -1.7573025426 3.0225224121 0.08009314 0 -1.4566061943 2.528772678 2.5533232837 0 -2.679998889 1.5952625585 3.43080387 0 -3.0507814712 3.2313842755 2.8665860706 0 -5.0864965065 2.4081649262 1.8180192821 0 -4.7307016579 0.7198246091 2.2152041812 0 -5.055465348 1.1911289619 0.5346498696 0 3.4815392845 0.0100740468 -2.4062120976 0 3.3470069442 1.4266463966 1.6495922971 0 2.4490370368 -2.0802914 -1.707038391 0 2.3205861126 -0.6768338614 2.3435235277 0 2.2579167536 -3.6963078595 0.5209229599 0 1.5220167674 -2.8699534261 1.8885346287 0 -0.0585572713 -1.2899388286 2.2453982065 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.264,-2.1716,-2.0516;.0481,-3.2049,-.0419;-3.5774,.2691,-1.0645;-2.3732,.5141,.8901;-1.4513,.0736,1.7509;4.1292,2.2524,-.8411;-3.0891,1.8011,1.2883;3.501,.9084,-.4402;5.4497,2.4531,-.0646;4.4387,2.329,-2.3457;3.1504,3.3953,-.4895;-2.8318,2.8628,.2071;-2.5229,2.3071,2.6193;-4.5859,1.5028,1.4654;3.2362,-.1156,-1.3598;3.1605,.6673,.8989;2.3046,-1.5411,.3711;2.6496,-1.3158,-.9633;2.5729,-.5297,1.2984;-2.7004,-.1442,-.3038;1.6585,-2.8285,.8083;-.9248,-1.764,.2881;-1.9053,-1.3356,-.5662;-.7666,-.9982,1.4831;5.9079,3.4086,-.3399;5.2889,2.4595,1.0165;6.1627,1.6555,-.2954;3.5348,2.226,-2.9532;4.8833,3.3011,-2.5773;5.1505,1.5579,-2.6548;2.2022,3.274,-1.0223;2.934,3.4293,.5813;3.5797,4.3611,-.7747;-3.2807,3.8064,.5277;-3.2632,2.5866,-.7528;-1.7573,3.0225,.0801;-1.4566,2.5288,2.5533;-2.68,1.5953,3.4308;-3.0508,3.2314,2.8666;-5.0865,2.4082,1.818;-4.7307,.7198,2.2152;-5.0555,1.1911,.5346;3.4815,.0101,-2.4062;3.347,1.4266,1.6496;2.449,-2.0803,-1.707;2.3206,-.6768,2.3435;2.2579,-3.6963,.5209;1.522,-2.87,1.8885;-.0586,-1.2899,2.2454; oldchk=opt-b3lyp-pople.chk #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 Pyridaben CONF111 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 32 16 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 1 34.9688527 31.9720718 15.9949146 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 1.0078250 3 0 0 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 1 14.2400000 13.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1321 A 1177 A 1177 1698 1321 97 97 2413.2907056934 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 -0.0580467586 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.233021 0.000000 2.942117 5.124251 0.000000 3.984791 4.534526 2.308830 0.000000 4.490080 4.026277 3.533437 1.336005 0.000000 7.868313 6.861225 7.960811 6.949829 6.527452 0.000000 5.255298 6.055714 2.849772 1.525646 2.425060 7.539398 0.000000 6.731922 5.385220 7.134543 6.035829 5.479303 1.536789 6.871269 0.000000 9.210787 7.822521 9.341219 8.116006 7.522112 1.545037 8.669932 2.514918 0.000000 8.078859 7.430255 8.375042 7.756664 7.520669 1.537957 8.375696 2.555062 2.498220 0.000000 7.921278 7.306668 7.440866 6.380798 6.101496 1.545332 6.680822 2.511986 2.520962 2.498467 0.000000 5.547050 6.721071 2.983392 2.488660 3.474014 7.065869 1.536994 6.659023 8.296071 7.724056 6.046051 0.000000 6.476395 6.638859 4.340086 2.495517 2.625086 7.498574 1.532442 6.899598 8.413556 8.550773 6.560114 2.494588 0.000000 5.591207 6.775526 2.989949 2.490883 3.456841 9.046257 1.536428 8.329591 10.195959 9.831057 8.200786 2.551464 2.496856 0.000000 5.912535 4.630857 6.830788 6.076520 5.628957 2.583400 7.120134 1.401635 3.629869 2.897218 3.618222 6.938777 7.407493 8.472674 0.000000 6.796306 5.056294 7.029332 5.535767 4.727212 2.545287 6.363526 1.402516 3.059108 3.862907 3.060948 6.419131 6.160321 7.811820 2.391765 0.000000 5.209506 2.833812 6.319386 5.135611 4.314809 4.380575 6.411216 2.844239 5.102541 5.187768 5.081751 6.767815 6.570232 7.611894 2.428199 2.426584 0.000000 5.104916 3.344500 6.426240 5.657901 5.110253 3.864715 6.907797 2.438369 4.780522 4.289054 4.761271 6.991119 7.260554 8.136026 1.393457 2.767954 1.396624 0.000000 6.108529 3.915054 6.636797 5.071482 4.094229 3.839271 6.123034 2.439723 4.362513 4.993286 4.351549 6.473841 5.979948 7.443584 2.770895 1.392063 1.398145 2.395694 0.000000 2.712091 4.121940 1.232292 1.402114 2.414484 7.257781 2.543670 6.291544 8.557311 7.826347 6.840604 3.052969 3.819088 3.065615 6.029823 6.037736 5.239862 5.516283 5.524771 0.000000 4.898638 1.859552 6.365250 5.237735 4.356765 5.885624 6.648583 4.349482 6.559820 6.654081 6.530376 7.274265 6.865746 7.627832 3.814428 3.805914 1.505309 2.531678 2.522040 5.238499 0.000000 2.726485 1.769664 3.605363 2.765803 2.407026 6.553589 4.288877 5.221100 7.651368 7.242662 6.620428 5.005016 4.956043 5.045893 4.769371 4.793100 3.238137 3.813571 3.844239 2.475181 2.842073 0.000000 1.741866 2.754076 2.370438 2.400200 2.749721 7.026000 3.831364 5.854887 8.288720 7.539364 6.924406 4.368412 4.878342 4.401036 5.343544 5.640927 4.317846 4.572219 4.917364 1.456131 4.101057 1.369165 0.000000 4.014170 2.803355 3.999632 2.284709 1.299752 6.319576 3.642604 5.054325 7.276637 7.268040 6.207775 4.560790 3.911639 4.565352 4.988338 4.305435 3.311060 4.213792 3.377203 2.768061 3.112263 1.428135 2.368590 0.000000 10.042323 8.841036 10.017533 8.858145 8.345669 2.179835 9.283355 3.471871 1.094765 2.710616 2.761569 8.773708 9.002665 10.817096 4.538513 4.073949 6.163486 5.772753 5.414443 9.312632 7.633911 8.592739 9.143528 8.203096 0.000000 9.375899 7.789239 9.366934 7.906234 7.187634 2.199695 8.408276 2.779286 1.093001 3.470488 2.777943 8.170865 7.976025 9.931180 4.061036 2.784981 5.032687 5.013861 4.048689 8.505955 6.417674 7.548448 8.286417 6.988728 1.767338 0.000000 9.420235 7.815160 9.868244 8.693077 8.041294 2.188397 9.387517 2.768347 1.094403 2.762137 3.484022 9.089008 9.184766 10.892907 3.582514 3.378796 5.054500 4.649398 4.494703 9.043942 6.450795 7.890910 8.608888 7.630202 1.772005 1.769446 0.000000 7.333444 7.080159 7.614477 7.253049 7.184916 2.194222 7.877029 2.837720 3.473076 1.093855 2.754041 7.136284 8.231395 9.273252 2.848048 4.172288 5.172621 4.157860 5.157114 7.177400 6.574058 6.805504 6.926662 6.969846 3.722757 4.346206 3.780839 0.000000 9.017271 8.493290 9.113963 8.511594 8.323295 2.163982 8.986234 3.493323 2.711791 1.093794 2.714959 8.213840 9.101933 10.451930 3.983617 4.689229 6.228174 5.376810 5.919014 8.634279 7.709353 8.221914 8.463390 8.178762 2.463252 3.713276 3.090619 1.765007 0.000000 8.321551 7.452959 8.964667 8.382236 8.074469 2.194249 9.137749 2.836805 2.756868 1.093954 3.473490 8.579603 9.341256 10.572420 2.853457 4.169187 5.182620 4.168194 5.160474 8.370195 6.590009 7.523639 7.906911 7.659492 3.059025 3.782949 2.569241 1.773604 1.765240 0.000000 7.117698 6.897664 6.514222 5.675303 5.592977 2.188542 5.958755 2.760747 3.483859 2.765155 1.094349 5.198235 6.043462 7.443415 3.559846 3.376940 5.013708 4.611899 4.471183 6.019621 6.394318 6.072624 6.190993 5.774305 3.770344 3.787828 4.339689 2.569484 3.099496 3.781818 0.000000 8.082213 7.261531 7.422510 6.063013 5.644398 2.199360 6.279238 2.778488 2.774735 3.470211 1.092983 5.805579 5.932162 7.812905 4.052919 2.789388 5.014536 4.998293 4.039642 6.730497 6.390524 6.476631 6.887676 5.840397 3.113351 2.583711 3.786747 3.781744 3.713947 4.346002 1.769531 0.000000 8.857610 8.381822 8.249436 7.280722 7.076211 2.180205 7.435280 3.469823 2.764362 2.708448 1.094788 6.657036 7.278784 8.936751 4.527918 4.076871 6.146192 5.755734 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6.269405 5.855512 5.115819 4.078225 4.074497 5.457256 6.256101 5.086157 5.835362 5.988305 4.396895 4.747046 2.458831 3.759053 2.263186 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4885,-2.2816,1.9666;.6688,-3.1687,-.5542;3.4864,.4728,1.695;2.5247,.9634,-.3458;1.8117,.5951,-1.4139;-4.3483,1.3664,.6028;3.0577,2.3928,-.3667;-3.4541,.2411,.0588;-5.5705,1.5442,-.3255;-4.8607,1.0731,2.0229;-3.5402,2.683,.642;2.4845,3.1502,.8416;2.5931,3.09,-1.6499;4.5935,2.3507,-.3513;-3.1421,-.91,.7951;-2.9052,.3441,-1.2277;-1.7635,-1.7852,-1.002;-2.3136,-1.903,.2763;-2.0758,-.6451,-1.7487;2.7996,.1153,.7364;-.8567,-2.8455,-1.5673;1.4177,-1.5695,-.4376;2.1908,-1.2033,.6314;1.2897,-.5938,-1.4726;-6.2162,2.3447,.0498;-5.2729,1.8057,-1.3442;-6.1618,.6244,-.3719;-4.0399,.9684,2.7385;-5.4903,1.901,2.3615;-5.4656,.1623,2.0577;-2.6633,2.5827,1.289;-3.1943,2.9767,-.3524;-4.1608,3.4954,1.0336;2.8049,4.1937,.7862;2.8271,2.7363,1.7878;1.3913,3.1278,.8199;1.5053,3.1418,-1.7174;2.9736,2.5987,-2.5464;2.9842,4.11,-1.6253;4.975,3.3714,-.4367;4.966,1.7757,-1.2038;4.9831,1.9142,.5661;-3.5402,-1.0481,1.7917;-3.1179,1.2139,-1.8386;-2.0854,-2.7743,.8817;-1.6675,-.527,-2.7471;-1.3326,-3.8296,-1.5538;-.5749,-2.6338,-2.5983;.7475,-.81,-2.3818; 0.2540624 0.1353135 0.1087739 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= 1177 RedAO= T EigKep= 1.03D-06 NBF= 1177 NBsUse= 1172 1.00D-06 EigRej= 9.84D-07 NBFU= 1172 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= 1248 1248 1248 1248 1248 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.56817231523 -1782.63366228497 -0.065489969744 -1782.63352952219 0.000132762782 -1782.63400787705 -0.000478354864 -1782.63407527561 -0.000067398556 -1782.63407917746 -0.000003901853 -1782.63407967532 -0.000000497863 -1782.63407969287 -0.000000017541 -1782.63407969529 -0.000000002420 -1782.63407969548 -0.000000000192 -1782.63407969548 -0.000000000004 -1782.63407969576 -0.000000000279 -1782.63407969564 0.000000000121 -1782.63407970 13 1.776357979069e+03 -9.014149610438e+03 3.041927509361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321107880 LenY= 11319361518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.76301 0.76489 0.77123 0.77501 0.77685 0.78256 0.78661 0.78970 0.79481 0.79625 0.79735 0.80350 0.80609 0.81033 0.81566 0.82011 0.82266 0.82794 0.83081 0.83202 0.84368 0.84480 0.84898 0.85796 0.86091 0.86238 0.86701 0.86964 0.87221 0.87534 0.88114 0.88772 0.89851 0.90317 0.90559 0.90906 0.91486 0.91980 0.92731 0.93244 0.93436 0.94050 0.94453 0.94902 0.95655 0.96860 0.97072 0.97885 0.97977 0.98751 0.99290 0.99891 1.00781 1.00897 1.01321 1.01504 1.02014 1.02409 1.02932 1.03165 1.03777 1.04281 1.04895 1.05065 1.05727 1.06240 1.06632 1.06910 1.07103 1.07561 1.08005 1.08545 1.09154 1.09280 1.10135 1.10323 1.10788 1.11226 1.11959 1.12671 1.12929 1.13162 1.13425 1.14056 1.14403 1.14707 1.15485 1.16143 1.16327 1.16671 1.17556 1.17798 1.18185 1.18560 1.18968 1.19212 1.19723 1.20209 1.20509 1.20868 1.21341 1.21976 1.22197 1.22229 1.22567 1.23188 1.23420 1.23674 1.23804 1.24332 1.24662 1.24884 1.25213 1.25792 1.26060 1.26465 1.27091 1.27629 1.27726 1.28606 1.28813 1.29560 1.29629 1.29924 1.30491 1.30946 1.31503 1.31781 1.32596 1.33172 1.33650 1.33955 1.34287 1.34876 1.35574 1.35836 1.36126 1.36256 1.36606 1.37049 1.37307 1.37769 1.38305 1.39386 1.39576 1.40369 1.41518 1.41977 1.42223 1.42248 1.42677 1.42914 1.43290 1.43520 1.43776 1.44715 1.44834 1.45132 1.45484 1.46246 1.46835 1.47214 1.47466 1.47612 1.48418 1.49037 1.49324 1.49647 1.50218 1.50614 1.50814 1.51082 1.51560 1.52244 1.52782 1.53094 1.53393 1.53804 1.54170 1.54897 1.55217 1.55992 1.56218 1.56782 1.57036 1.57653 1.58125 1.58363 1.59130 1.59348 1.59731 1.60292 1.60750 1.61248 1.61816 1.62596 1.63049 1.63526 1.63628 1.64568 1.65717 1.66036 1.66501 1.67606 1.67821 1.68423 1.68962 1.69961 1.70387 1.72274 1.72844 1.73019 1.73823 1.74323 1.74830 1.75605 1.76417 1.76716 1.77221 1.78112 1.79913 1.80064 1.80689 1.81627 1.82074 1.82893 1.83921 1.84135 1.84308 1.84811 1.85884 1.86668 1.86722 1.87675 1.88230 1.88570 1.89551 1.90129 1.91048 1.92553 1.92873 1.93386 1.94508 1.95356 1.95850 1.96907 1.97806 1.98920 1.99524 2.00064 2.01062 2.01763 2.02538 2.02767 2.02959 2.04654 2.05233 2.06219 2.06542 2.07165 2.07386 2.07977 2.09133 2.09270 2.09738 2.10225 2.10718 2.11304 2.12054 2.12529 2.13601 2.14482 2.14648 2.15865 2.16168 2.17277 2.17668 2.18496 2.18910 2.19209 2.20279 2.20623 2.21117 2.21673 2.21762 2.22934 2.23342 2.24175 2.24887 2.26051 2.27813 2.28333 2.28619 2.29915 2.30792 2.32364 2.33212 2.34287 2.34684 2.35504 2.36717 2.37904 2.38422 2.39068 2.39151 2.40817 2.41714 2.41868 2.43173 2.46462 2.48571 2.48833 2.49420 2.49955 2.50126 2.51334 2.52110 2.52619 2.53464 2.54949 2.55364 2.57353 2.58037 2.59371 2.59876 2.61212 2.63739 2.67485 2.68242 2.68643 2.70114 2.70943 2.72733 2.74515 2.76877 2.76966 2.78340 2.79846 2.80214 2.80719 2.82238 2.82581 2.82891 2.83657 2.84208 2.85244 2.85504 2.86201 2.87196 2.87300 2.88159 2.88382 2.88530 2.89358 2.89959 2.90100 2.91004 2.91644 2.92099 2.92409 2.93184 2.94202 2.94790 2.95005 2.95648 2.95965 2.96125 2.97058 2.97737 2.97870 2.98305 2.98882 2.99154 2.99823 3.00566 3.00876 3.01120 3.02208 3.03390 3.04193 3.04577 3.05124 3.06138 3.06735 3.07758 3.08423 3.09058 3.10056 3.10827 3.11706 3.11943 3.12919 3.13769 3.14382 3.14783 3.15346 3.15558 3.15918 3.16456 3.16922 3.17478 3.18320 3.19254 3.19394 3.20745 3.21920 3.22699 3.23668 3.24662 3.24839 3.25395 3.25892 3.26358 3.26758 3.27084 3.27393 3.28027 3.28487 3.28829 3.29119 3.29191 3.29968 3.30418 3.31073 3.31480 3.32511 3.33093 3.34757 3.34864 3.36180 3.36557 3.36873 3.37285 3.38183 3.39034 3.39189 3.40763 3.41428 3.41865 3.42406 3.43171 3.44634 3.45524 3.45771 3.46843 3.46938 3.47706 3.48603 3.49123 3.49514 3.50566 3.51166 3.51494 3.52019 3.52697 3.53677 3.55097 3.55192 3.56667 3.57213 3.57693 3.58845 3.59731 3.60386 3.62339 3.63796 3.64628 3.64952 3.65504 3.66566 3.67193 3.68183 3.68922 3.69428 3.69809 3.73373 3.74346 3.75968 3.77219 3.77755 3.78782 3.79877 3.80849 3.81211 3.83544 3.84812 3.85133 3.85548 3.86393 3.86657 3.87425 3.88062 3.90219 3.90703 3.91016 3.91770 3.92941 3.93875 3.94341 3.95097 3.95622 3.97074 3.97644 3.98815 3.99161 3.99900 4.00206 4.01466 4.03777 4.04765 4.05728 4.07957 4.07978 4.09027 4.11005 4.11875 4.13064 4.14450 4.15422 4.16523 4.17402 4.19831 4.20602 4.22514 4.22835 4.24999 4.25748 4.26747 4.27161 4.27482 4.28198 4.30320 4.30916 4.32085 4.32492 4.32958 4.33463 4.34811 4.35848 4.36129 4.36728 4.37070 4.37496 4.37516 4.37834 4.38295 4.39795 4.40131 4.40450 4.41704 4.41874 4.42153 4.43444 4.43648 4.44088 4.44286 4.44733 4.46093 4.46447 4.48431 4.49556 4.49816 4.50492 4.50923 4.52021 4.52684 4.53371 4.53510 4.54550 4.55643 4.56819 4.57113 4.57652 4.58089 4.58514 4.58996 4.60701 4.60760 4.62352 4.62727 4.62997 4.63290 4.63706 4.65501 4.66344 4.66529 4.67356 4.68439 4.70256 4.71782 4.71889 4.73411 4.74095 4.74897 4.76605 4.77090 4.77952 4.79077 4.80005 4.80777 4.81248 4.82508 4.83344 4.84068 4.86501 4.88018 4.88898 4.89751 4.92201 4.92719 4.93933 4.98012 4.98883 4.99863 5.02092 5.02998 5.04204 5.08246 5.12508 5.13582 5.14745 5.16188 5.17093 5.20491 5.23068 5.26015 5.27525 5.31439 5.32406 5.36339 5.39363 5.41520 5.43253 5.44589 5.46177 5.46825 5.48504 5.48961 5.50847 5.54454 5.56288 5.59089 5.60102 5.69106 5.72800 5.75409 5.75686 5.78940 5.80281 5.80541 5.81813 5.82421 5.83163 5.83758 5.84153 5.84889 5.86583 5.88249 5.88758 5.89937 5.90058 5.90644 5.94129 5.95418 5.96927 5.99965 6.05864 6.06523 6.10722 6.19705 6.28613 6.59527 6.73546 6.88394 7.01651 7.11121 7.12875 7.15455 7.18048 7.18454 7.20009 7.21318 7.21815 7.22502 7.23739 7.26720 7.27162 7.27387 7.28354 7.28903 7.30247 7.31402 7.31534 7.32157 7.33381 7.33449 7.33895 7.35410 7.35901 7.36326 7.36656 7.40000 7.40528 7.45539 7.45943 7.46769 7.48156 7.48987 7.51948 7.53634 7.54577 7.55216 7.56182 7.57340 7.60206 7.60794 7.63204 7.63593 7.65020 7.65477 7.67644 7.68635 7.69929 7.72546 7.73943 7.76492 7.78579 7.79109 7.81400 7.82885 7.84615 7.85595 7.89020 7.89280 7.90556 7.92236 7.96861 7.97464 7.97704 7.98278 7.99616 8.01385 8.01392 8.01797 8.04034 8.06917 8.10552 8.13932 8.15614 8.19428 8.26266 8.28917 8.29694 8.32728 8.33227 8.34743 8.35385 8.37763 8.40078 8.43391 8.44890 8.48121 8.60644 8.64317 8.67057 8.69181 8.70323 8.71260 8.75248 8.93596 9.39335 10.08614 10.21593 10.44747 10.50688 10.52703 10.85664 10.87280 11.00508 11.10602 11.49873 11.92736 14.45703 14.49713 14.68185 14.84809 15.10619 17.57971 17.96154 18.00773 24.06001 24.26359 24.29492 24.33632 24.37286 24.39330 24.40698 24.44304 24.44605 24.51786 24.52434 24.95525 24.99848 25.13859 25.17330 25.34663 25.43229 25.52498 25.78125 26.13981 27.20640 28.39916 36.11343 36.30926 50.46675 189.72155 216.09962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.518891 -0.468222 -0.869998 -0.057226 -0.575413 -0.288908 -0.657229 0.708627 -0.433809 -0.478154 -0.467871 -0.239097 -0.208099 -0.264522 -0.513347 -0.500960 1.343582 -0.536982 -0.489557 0.089854 -0.541935 1.009194 1.196003 -0.420038 0.156579 0.162043 0.153472 0.163972 0.151154 0.162103 0.159204 0.162284 0.155828 0.169746 0.185679 0.173195 0.184111 0.174117 0.171575 0.171050 0.159825 0.184636 0.153685 0.149408 0.153184 0.153039 0.191773 0.171833 0.209502 -0.00000 -4.9885 1.3723 -5.1981 7.3340 -168.2665 -149.9117 -161.2724 6.3532 -14.5665 3.3560 -8.4496 9.9052 -1.4555 6.3532 -14.5665 3.3560 -25.6994 13.6040 -20.4594 5.8184 40.1790 -29.8979 -26.4642 -16.1962 -10.0857 -5.2909 -9145.0642 -3983.2953 -1612.6692 -26.5766 -240.4800 162.2812 4.1115 -3.0390 -5.1102 -2076.6148 -1862.9731 -933.4769 -38.6825 9.6233 -10.8876 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-06T00:00:00.000 0 Single Point Pyridaben CONF111 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.6340797 RMSD=1.721e-09 Dipole=2.1756399,0.4616479,1.8382603 Quadrupole=-7.9358624,6.7436876,1.1921748,-5.0708452,-10.4249067,-1.9812805 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -2.2640286665 -2.1716292651 -2.0515795468 0 0.0480714562 -3.2049120652 -0.0418668893 0 -3.577353688 0.2690529083 -1.0645130799 0 -2.3731849495 0.5140694366 0.8901324111 0 -1.4512723981 0.0736138117 1.7509367629 0 4.1292076424 2.2523660159 -0.8411499536 0 -3.0891333445 1.8011185128 1.2882762864 0 3.5010028348 0.9083859972 -0.4401548775 0 5.4497390389 2.4531183358 -0.0645978623 0 4.4386740238 2.3289518028 -2.3457017824 0 3.1503837648 3.3952928239 -0.4894791735 0 -2.831752561 2.8628234649 0.2071246177 0 -2.5229070947 2.3071200915 2.6193392024 0 -4.5858710471 1.5027828716 1.46542778 0 3.2361961849 -0.1156369748 -1.3598481143 0 3.1604532498 0.6673245559 0.8988622368 0 2.3045604763 -1.5411201447 0.3711055555 0 2.6495704308 -1.3157943034 -0.9633435456 0 2.5728931813 -0.5297404814 1.2984233289 0 -2.7003655079 -0.1442159726 -0.30382628 0 1.6584816622 -2.8285105332 0.8083292863 0 -0.9248315403 -1.7639766804 0.2880984276 0 -1.9053205945 -1.3356030853 -0.5661553807 0 -0.7665555242 -0.9982078052 1.4831367645 0 5.9078655869 3.4085538825 -0.3398668943 0 5.2889188365 2.4595074 1.0164885168 0 6.1626881515 1.655530613 -0.29541444 0 3.5348456796 2.2260491248 -2.9531755844 0 4.8832865849 3.3010875394 -2.5773433046 0 5.1504738719 1.5579075613 -2.6548405127 0 2.2022405717 3.2739808394 -1.0223083484 0 2.9339922876 3.4293113039 0.5813289881 0 3.57973817 4.3611473611 -0.7746827746 0 -3.2807268907 3.8063777781 0.527661265 0 -3.2632270337 2.5866391675 -0.7528109238 0 -1.7573025426 3.0225224121 0.08009314 0 -1.4566061943 2.528772678 2.5533232837 0 -2.679998889 1.5952625585 3.43080387 0 -3.0507814712 3.2313842755 2.8665860706 0 -5.0864965065 2.4081649262 1.8180192821 0 -4.7307016579 0.7198246091 2.2152041812 0 -5.055465348 1.1911289619 0.5346498696 0 3.4815392845 0.0100740468 -2.4062120976 0 3.3470069442 1.4266463966 1.6495922971 0 2.4490370368 -2.0802914 -1.707038391 0 2.3205861126 -0.6768338614 2.3435235277 0 2.2579167536 -3.6963078595 0.5209229599 0 1.5220167674 -2.8699534261 1.8885346287 0 -0.0585572713 -1.2899388286 2.2453982065