Gaussian 16 GINC-BELVIS28 APULGAR Optimization pyributicarb CONF62 octanol EM64L-G16RevC.01 6-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 88 88 646 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H22N2O2S)] C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 308.2697999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6976,1.5795,-.8544;-1.116,.4432,.9291;1.4729,-3.2342,.3666;-2.5199,-.9475,-.0569;-.5242,-2.1358,.1789;2.5892,2.4088,-1.6212;1.7156,2.378,-.3712;1.7127,2.7519,-2.8322;3.2357,1.0342,-1.8327;3.702,3.4502,-1.5208;.6757,1.4521,-.2917;1.9013,3.2414,.7073;-.1462,1.4144,.82;1.074,3.1854,1.8214;.0332,2.2734,1.8889;-2.0789,.3173,.0066;-1.7937,-2.0123,.5428;-3.715,-1.2597,-.8252;-2.4222,-2.8702,1.4219;-1.6631,-3.9157,1.9444;.1883,-3.1093,.7002;-.3383,-4.0479,1.5958;2.0481,-2.2387,-.4687;.9248,2.0139,-2.9918;1.234,3.7257,-2.7114;2.3155,2.7891,-3.7424;2.495,.2477,-1.9848;3.8758,1.0493,-2.7177;3.8568,.7505,-.9807;4.3021,3.4364,-2.4324;3.3114,4.4632,-1.4072;4.3772,3.2526,-.6859;.5021,.7496,-1.0983;2.6982,3.9718,.6951;1.2412,3.8661,2.6462;-.6179,2.2243,2.7521;-3.9071,-2.3265,-.7607;-3.5773,-.9952,-1.873;-4.5793,-.7203,-.4409;-3.4573,-2.7308,1.7013;-2.1122,-4.6134,2.6387;.2801,-4.8406,1.9941;1.9975,-1.2508,-.0085;1.571,-2.2027,-1.4492;3.0918,-2.5194,-.5919; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4513703/Gau-29695.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4513703/" chk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CONF62 #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 pyributicarb CONF62 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 32 16 16 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 -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 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6484 1.3768 1.3394 1.3331 1.4212 1.341 1.4216 1.4547 1.3264 1.3142 1.5254 1.5338 1.5337 1.5273 1.3946 1.3939 1.0913 1.0918 1.0923 1.091 1.0923 1.0919 1.0915 1.0916 1.0918 1.3831 1.0836 1.3889 1.0811 1.383 1.3855 1.0824 1.0824 1.3798 1.0859 1.0894 1.0889 1.3936 1.0811 1.3762 1.082 1.4001 1.0815 1.091 1.091 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 121.2068 118.1322 121.2294 119.8483 118.7976 118.6179 108.918 109.6531 112.1575 109.4207 108.4058 108.2458 119.1526 123.0407 117.8062 112.1365 111.2704 110.4924 107.6261 107.4324 107.6844 112.2872 110.265 111.4089 107.1519 107.9129 107.6029 109.7024 112.2641 112.1762 107.1747 107.2345 108.0413 120.4671 120.4957 119.0369 121.0863 120.5272 118.3864 120.1016 117.9234 121.8152 120.8688 119.5957 119.5349 117.9505 120.676 121.3718 123.8891 125.027 110.9642 116.2873 120.1222 123.5665 108.9565 110.6087 111.0598 108.5493 108.9824 108.6331 117.2057 121.368 121.4233 120.0963 119.886 120.0085 119.5082 117.3686 123.1212 117.3654 121.8463 120.7882 111.5672 111.9834 105.9114 109.2001 109.0294 109.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 -58.7745 125.7356 -31.3958 152.4104 4.7236 -175.7813 60.13 -62.6162 178.6358 169.3017 -14.5568 -6.5903 169.5512 -54.6447 127.0752 121.2895 -56.9906 179.7042 60.4605 -60.2423 3.7125 -115.5311 123.766 -179.6613 -1.4467 -178.7136 1.8219 61.7864 -117.9489 -57.9247 122.3399 -178.2165 2.0482 -60.6518 59.956 179.5264 59.2034 179.8112 -60.6184 177.0563 -62.3359 57.2345 61.4318 -179.1569 -59.7489 -57.9711 61.4401 -179.1519 -175.9241 -56.5128 62.8952 179.862 -61.0914 60.7965 -59.843 59.2036 -178.9086 58.7564 177.803 -60.3091 -178.9834 1.2333 0.7658 -179.0175 179.4392 -0.6754 -0.2995 179.5859 -175.8648 -0.5548 3.9215 179.2316 -0.4001 179.8742 179.7121 -0.0136 175.2591 -4.2728 -0.149 -179.6809 0.6207 -179.8508 -179.6534 -0.125 178.1939 -2.4264 0.0446 179.4243 1.0165 179.916 -178.3629 0.5366 -0.6774 179.2038 -179.5756 0.3057 179.7468 -0.1358 -0.7779 179.3395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 646 A 1018 669 2127.9189297934 45 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= 646 RedAO= T EigKep= 1.22D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.22D-07 NBFU= 644 Berny optimization. local minimum Step number 21 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00275 0.00325 0.00354 0.00418 0.00551 0.00686 0.01071 0.01526 0.01740 0.02073 0.02198 0.02210 0.02230 0.02241 0.02256 0.02260 0.02267 0.02282 0.02293 0.02300 0.02310 0.02327 0.02402 0.02503 0.02599 0.02776 0.03253 0.05131 0.05352 0.05377 0.05399 0.05468 0.05580 0.05613 0.05695 0.06444 0.07433 0.07507 0.07703 0.08848 0.10252 0.10776 0.14468 0.15484 0.15803 0.15888 0.15969 0.15990 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16020 0.16029 0.16053 0.16102 0.16156 0.16243 0.16442 0.17301 0.22027 0.22171 0.22654 0.23615 0.23692 0.24199 0.24583 0.24821 0.25030 0.25454 0.26335 0.27975 0.29099 0.29388 0.29538 0.30198 0.30367 0.31907 0.33144 0.34539 0.34553 0.34603 0.34616 0.34618 0.34630 0.34697 0.34717 0.34762 0.34872 0.34920 0.34960 0.35045 0.35178 0.35526 0.35685 0.35721 0.35734 0.35811 0.35849 0.35932 0.36461 0.37916 0.39766 0.42508 0.43166 0.43512 0.43763 0.44184 0.45354 0.47256 0.47779 0.47820 0.48503 0.48963 0.51230 0.51634 0.56809 0.58401 0.59662 0.61029 0.64081 1.34078 -3.58544812e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.15936 2.64023 2.56521 2.55474 2.72551 2.55122 2.71658 2.77668 2.52651 2.50322 2.90564 2.91970 2.91947 2.90594 2.64870 2.64849 2.06565 2.06771 2.06893 2.06351 2.06848 2.06750 2.06684 2.06671 2.06751 2.62087 2.04491 2.63865 2.04388 2.62187 2.63030 2.04946 2.04690 2.61888 2.05511 2.06379 2.06098 2.64527 2.04444 2.61288 2.04835 2.65400 2.04523 2.06154 2.06280 2.05790 2.12134 2.05238 2.11480 2.10011 2.06507 2.05799 1.89989 1.91480 1.96036 1.90583 1.89288 1.88938 2.08054 2.14874 2.05387 1.94877 1.93536 1.92314 1.88316 1.88354 1.88784 1.95197 1.91938 1.93814 1.87719 1.88859 1.88628 1.91007 1.95306 1.95137 1.87672 1.87875 1.89091 2.09980 2.11454 2.06882 2.11559 2.10215 2.06544 2.09597 2.05034 2.13359 2.10792 2.08828 2.08698 2.05551 2.09585 2.13182 2.15977 2.18929 1.93156 2.02607 2.09659 2.16018 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-0.00009 0.00017 0.00016 0.00016 0.00004 -0.00003 0.00003 -0.00001 -0.00008 -0.00007 -0.00008 -0.00007 -0.00008 -0.00007 -0.00002 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00013 0.00013 0.00014 0.00012 0.00012 0.00013 0.00012 0.00012 0.00013 0.00004 0.00005 0.00004 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 0.00002 -0.00003 0.00001 -0.00004 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00005 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00007 3.15937 2.64024 2.56520 2.55476 2.72546 2.55123 2.71658 2.77668 2.52651 2.50323 2.90566 2.91970 2.91947 2.90594 2.64869 2.64849 2.06565 2.06771 2.06892 2.06351 2.06848 2.06750 2.06684 2.06671 2.06751 2.62086 2.04490 2.63865 2.04388 2.62186 2.63030 2.04946 2.04690 2.61888 2.05511 2.06379 2.06098 2.64526 2.04444 2.61288 2.04835 2.65398 2.04523 2.06155 2.06280 2.05790 2.12136 2.05240 2.11479 2.10013 2.06505 2.05798 1.89991 1.91478 1.96035 1.90583 1.89287 1.88940 2.08053 2.14874 2.05387 1.94877 1.93537 1.92312 1.88317 1.88354 1.88785 1.95195 1.91939 1.93814 1.87720 1.88859 1.88629 1.91007 1.95305 1.95136 1.87674 1.87876 1.89091 2.09980 2.11455 2.06881 2.11559 2.10215 2.06545 2.09594 2.05037 2.13360 2.10792 2.08829 2.08697 2.05551 2.09584 2.13183 2.15979 2.18928 1.93154 2.02607 2.09658 2.16019 1.89434 1.92351 1.92692 1.90366 1.91211 1.90314 2.04921 2.11094 2.12298 2.09222 2.09388 2.09693 2.08286 2.04427 2.15604 2.04998 2.13806 2.09508 1.92746 1.93534 1.83539 1.91714 1.92507 1.92221 -1.00752 2.21902 -0.56780 2.64703 0.11724 -3.03023 1.01539 -1.11392 3.09198 2.92861 -0.28773 -0.12535 2.94149 -0.94509 2.22375 2.11059 -1.00376 -3.07036 1.12917 -0.97433 0.15640 -1.92726 2.25243 -3.14061 -0.02736 -3.10494 0.04293 1.09147 -2.04045 -0.99305 2.15821 -3.09525 0.05601 -1.04308 1.05762 -3.13596 1.04701 -3.13548 -1.04587 3.10239 -1.08010 1.00950 1.08398 -3.11473 -1.02772 -0.99691 1.08757 -3.10860 -3.05447 -0.96999 1.11702 3.13736 -1.06738 1.05745 -1.04528 1.03316 -3.12519 1.02054 3.09899 -1.05936 -3.12056 0.01424 0.01189 -3.13650 3.12949 -0.01122 -0.00257 3.13991 -3.06716 -0.01469 0.08105 3.13352 -0.00452 3.14110 3.13621 -0.00136 3.06203 -0.08140 0.00735 -3.13608 0.00222 -3.13749 3.13979 0.00008 3.10881 -0.04365 -0.00334 3.12738 0.01967 -3.14060 -3.11097 0.01195 -0.00577 3.12446 -3.12866 0.00158 3.12089 -0.00963 -0.02684 3.12581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001290 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.700638e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6719 1.3972 1.3575 1.3519 1.4423 1.35 1.4376 1.4694 1.337 1.3246 1.5376 1.545 1.5449 1.5378 1.4016 1.4015 1.0931 1.0942 1.0948 1.092 1.0946 1.0941 1.0937 1.0937 1.0941 1.3869 1.0821 1.3963 1.0816 1.3874 1.3919 1.0845 1.0832 1.3859 1.0875 1.0921 1.0906 1.3998 1.0819 1.3827 1.0839 1.4044 1.0823 1.0909 1.0916 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 121.5439 117.5929 121.1692 120.3276 118.3197 117.9142 108.8557 109.7101 112.3205 109.1963 108.454 108.2535 119.2062 123.1137 117.6779 111.6564 110.8882 110.1875 107.8969 107.9191 108.1652 111.8394 109.9725 111.0471 107.5551 108.2084 108.0761 109.4389 111.9023 111.805 107.5284 107.6447 108.3409 120.3099 121.1543 118.5348 121.2146 120.4443 118.3412 120.0904 117.476 122.2459 120.7748 119.6499 119.5749 117.7722 120.0832 122.1446 123.7455 125.4372 110.6703 116.0854 120.1255 123.7693 108.5379 110.2084 110.4044 109.0713 109.556 109.0422 117.4111 120.9485 121.6374 119.8755 119.9707 120.1451 119.3402 117.1274 123.5315 117.4555 122.5011 120.0401 110.4339 110.8861 105.1589 109.8458 110.2988 110.1352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 -57.7059 127.1612 -32.5543 151.6449 6.705 -173.6341 58.1908 -63.8101 177.1702 167.8062 -16.4795 -7.1876 168.5266 -54.1471 127.4099 120.9446 -57.4984 -175.914 64.7016 -55.8201 8.9515 -110.4328 129.0454 -179.946 -1.5661 -177.9016 2.4605 62.5409 -116.9053 -56.8932 123.6606 -177.3404 3.2134 -59.7631 60.5972 -179.6773 59.9906 -179.6491 -59.9236 177.7543 -61.8854 57.8401 62.0999 -178.4683 -58.892 -57.1252 62.3066 -178.1171 -175.0149 -55.5831 63.9932 179.755 -61.1592 60.5853 -59.8936 59.1922 -179.0633 58.4696 177.5554 -60.7002 -178.7957 0.818 0.6805 -179.7058 179.3066 -0.643 -0.1475 179.9029 -175.7339 -0.8401 4.6424 179.5362 -0.2587 179.9715 179.6919 -0.078 175.4401 -4.6631 0.4195 -179.6837 0.1283 -179.7662 179.8983 0.0038 178.1234 -2.5 -0.1944 179.1822 1.1284 -179.9414 -178.2436 0.6866 -0.3301 179.0211 -179.2583 0.0928 178.8147 -0.5532 -1.54 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0511967415 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6976,1.5795,-.8544;-1.116,.4432,.9291;1.4729,-3.2342,.3666;-2.5199,-.9475,-.0569;-.5242,-2.1358,.1789;2.5892,2.4088,-1.6212;1.7156,2.378,-.3712;1.7127,2.7519,-2.8322;3.2357,1.0342,-1.8327;3.702,3.4502,-1.5208;.6758,1.4521,-.2917;1.9013,3.2414,.7073;-.1462,1.4144,.82;1.074,3.1854,1.8214;.0332,2.2733,1.8889;-2.0789,.3173,.0067;-1.7937,-2.0123,.5428;-3.715,-1.2597,-.8252;-2.4222,-2.8703,1.4219;-1.6631,-3.9157,1.9443;.1883,-3.1093,.7002;-.3383,-4.0479,1.5959;2.0481,-2.2387,-.4687;.9248,2.0139,-2.9918;1.234,3.7257,-2.7114;2.3155,2.7891,-3.7424;2.495,.2477,-1.9847;3.8758,1.0493,-2.7177;3.8568,.7505,-.9807;4.3021,3.4365,-2.4324;3.3114,4.4632,-1.4072;4.3772,3.2526,-.6859;.5022,.7496,-1.0983;2.6982,3.9718,.6951;1.2412,3.8661,2.6462;-.6179,2.2243,2.7521;-3.9071,-2.3265,-.7607;-3.5773,-.9952,-1.873;-4.5793,-.7203,-.4409;-3.4573,-2.7308,1.7013;-2.1122,-4.6134,2.6387;.2801,-4.8406,1.9941;1.9975,-1.2508,-.0085;1.571,-2.2027,-1.4492;3.0918,-2.5194,-.592; 0.000000 2.640727 0.000000 6.484988 4.532312 0.000000 2.655768 2.208469 4.620722 0.000000 4.426524 2.750308 2.286981 2.334619 0.000000 5.406137 4.908788 6.086147 6.309961 5.795453 0.000000 4.510828 3.667704 5.665698 5.394234 5.068910 1.525373 0.000000 4.973589 5.242003 6.791434 6.269210 6.161156 1.533818 2.489267 0.000000 6.038033 5.187833 5.115057 6.340960 5.313397 1.533656 2.500492 2.503801 0.000000 6.700587 6.185167 7.294642 7.758519 7.207804 1.527307 2.533130 2.482861 2.480227 0.000000 3.422311 2.391349 4.799005 4.003220 3.812414 2.518776 1.394600 3.036228 3.017035 3.828943 0.000000 5.133333 4.121066 6.498678 6.138282 5.922558 2.566793 1.393930 3.578168 3.619918 2.872344 2.387804 0.000000 3.056175 1.376761 4.943331 3.461485 3.627354 3.798846 2.411220 4.310803 4.314946 4.942920 1.383116 2.746493 0.000000 4.895300 3.621050 6.594496 5.790122 5.793774 3.840708 2.423053 4.717218 4.759577 4.259934 2.761956 1.388864 2.372432 0.000000 3.932525 2.364610 5.892624 4.547388 4.761886 4.344258 2.819470 5.033736 5.063759 5.144976 2.417115 2.413118 1.382978 1.385499 0.000000 1.648444 1.339369 5.035624 1.340977 2.909300 5.368029 4.334462 5.325632 5.669358 6.750277 2.994137 4.988333 2.366480 4.632519 3.439499 0.000000 3.958549 2.576474 3.492136 1.421573 1.326426 6.590914 5.694400 6.810571 6.341904 8.018750 4.335591 6.425131 3.812283 6.072519 4.849417 2.407445 0.000000 3.016139 3.568285 5.677455 1.454660 3.457856 7.337283 6.552202 7.041404 7.388474 8.813565 5.188234 7.358831 4.753301 7.049742 5.822256 2.419911 2.475721 0.000000 5.005717 3.595570 4.051914 2.427606 2.384730 7.889464 6.919614 8.173330 7.605855 9.279697 5.587200 7.520369 4.888814 7.003888 5.718739 3.504428 1.379759 3.051956 0.000000 6.252982 4.508890 3.576066 3.680928 2.753560 8.413979 7.509208 8.869519 7.922495 9.749219 6.267675 8.090700 5.654631 7.611365 6.417543 4.673908 2.367297 4.351409 1.393614 0.000000 5.720971 3.791264 1.333100 3.546973 1.314240 6.450057 5.795798 7.011118 5.733340 7.765669 4.693419 6.577679 4.537621 6.454867 5.514513 4.166813 2.270803 4.580784 2.718937 2.371864 0.000000 6.575448 4.606403 2.335293 4.135598 2.387144 7.785160 7.027072 8.369662 7.096200 9.069616 5.902636 7.677161 5.520421 7.373344 6.338896 4.960779 2.714862 5.003712 2.399925 1.376220 1.400119 0.000000 6.103176 4.376969 1.421160 4.764869 2.654608 4.818743 4.629687 5.532166 3.739345 6.017071 3.941679 5.606763 4.452077 5.967824 5.475092 4.877599 3.979256 5.856569 4.894612 4.733762 2.362929 3.637398 0.000000 4.228310 4.690966 6.254785 5.408305 5.419669 2.192018 2.761473 1.091284 2.764708 3.455354 2.769133 4.017940 4.004538 4.956006 4.968265 4.570695 6.007890 6.077729 7.384996 8.137760 6.357756 7.706315 5.070776 0.000000 4.848937 5.436038 7.613913 6.555716 6.767728 2.181628 2.743186 1.091761 3.467410 2.753984 3.366870 3.516785 4.440520 4.567761 4.971369 5.475444 7.258268 7.273605 8.599929 9.405340 7.710397 9.025139 6.423908 1.761924 0.000000 5.910527 6.253043 7.339876 7.136257 6.906112 2.172297 3.448739 1.092332 2.751927 2.700871 4.047615 4.491745 5.363308 5.714402 6.098044 6.282948 7.635600 7.827516 9.007968 9.649980 7.684580 9.071009 6.005577 1.760204 1.763426 0.000000 5.478549 4.644129 4.323995 5.504073 4.413368 2.193548 2.783805 2.757109 1.091040 3.453706 2.761678 4.069664 4.025441 5.013692 5.016893 4.989089 5.467150 6.494728 6.745793 7.075402 4.878455 6.268968 2.946181 2.568973 3.770292 3.095221 0.000000 6.852921 6.211624 5.799603 7.209219 6.155910 2.169280 3.455147 2.755230 1.092329 2.688277 4.035842 4.520439 5.368936 5.746045 6.122464 6.589103 7.221403 8.156856 8.494960 8.778702 6.524890 7.895997 4.382841 3.116797 3.760637 2.551768 1.756836 0.000000 6.607765 5.335708 4.834875 6.663259 5.372935 2.183301 2.757673 3.468554 1.091877 2.757495 3.329532 3.588521 4.439289 4.639476 5.017279 6.032769 6.471691 7.835649 7.635970 7.797338 5.584042 6.874725 3.531098 3.773252 4.327369 3.762740 1.765041 1.762600 0.000000 7.411782 7.043780 7.767655 8.450010 7.820624 2.155935 3.472598 2.708101 2.695859 1.091492 4.655174 3.957213 5.869817 5.345934 6.184659 7.509689 8.700627 9.429327 9.992337 10.430434 8.341698 9.683771 6.414338 3.707181 3.094362 2.466164 3.692492 2.441631 3.085443 0.000000 6.687976 6.420285 8.110262 8.068653 7.795771 2.188091 2.822735 2.741304 3.456100 1.091646 4.154202 2.819991 5.119655 4.130737 5.138710 6.945678 8.473335 9.080803 9.729204 10.304580 8.458002 9.735343 6.884172 3.769028 2.561306 3.040919 4.332523 3.700059 3.776686 1.756908 0.000000 7.271877 6.377752 7.184770 8.099799 7.335272 2.187108 2.819206 3.457856 2.745770 1.091776 4.134937 2.840978 5.109625 4.147623 5.143815 7.125760 8.204244 9.266307 9.389566 9.735901 7.742214 8.985490 5.968721 4.332495 3.769114 3.715807 3.776114 3.038693 2.572542 1.757689 1.766888 0.000000 3.314573 2.611975 4.354191 3.619070 3.318135 2.717051 2.157063 2.912230 2.844738 4.208372 1.083614 3.380372 2.131231 3.845135 3.386014 2.840678 3.948758 4.679383 5.292120 5.975866 4.268996 5.566007 3.422912 2.315717 3.463379 3.799852 2.238153 3.754194 3.356679 4.841370 4.666679 4.631506 0.000000 6.102378 5.201338 7.316823 7.210709 6.924848 2.796441 2.154671 3.860196 3.912558 2.487927 3.378315 1.081061 3.827142 2.127265 3.378199 6.053944 7.484050 8.414882 8.576776 9.099162 7.512792 8.622487 6.351958 4.535592 3.716034 4.608285 4.592628 4.644859 3.811457 3.555300 2.244366 2.289871 4.292033 0.000000 5.744341 4.496788 7.460838 6.680111 6.725118 4.706555 3.397645 5.610396 5.661979 4.857179 3.844273 2.141331 3.357232 1.082363 2.137661 5.530327 6.941985 7.930289 7.765191 8.335704 7.317888 8.138110 6.900866 5.942887 5.359498 6.567184 6.009232 6.606553 5.449964 5.945227 4.590479 4.616693 4.927471 2.437391 0.000000 4.212815 2.596876 6.313259 4.644183 5.063672 5.426414 3.901794 6.074090 6.106325 6.198558 3.396290 3.400355 2.147445 2.156963 1.082366 3.648099 4.920617 5.876029 5.565914 6.280474 5.771255 6.383971 6.115533 5.951199 5.961061 7.148582 6.002958 7.175867 6.010720 7.249507 6.144292 6.150519 4.272571 4.275755 2.482584 0.000000 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2.755154 2.719238 4.071351 4.513416 5.388978 5.743494 6.130538 6.329187 7.666294 7.916682 9.041483 9.669709 7.674513 9.067499 5.941853 1.769160 1.772800 0.000000 5.494006 4.677482 4.287544 5.519222 4.388643 2.198702 2.801611 2.756495 1.091963 3.468113 2.775155 4.103741 4.049430 5.055981 5.053715 5.004389 5.463202 6.524591 6.741817 7.066559 4.853316 6.247825 2.883730 2.565901 3.774121 3.079992 0.000000 6.896733 6.251295 5.733004 7.241526 6.130546 2.177180 3.474424 2.771566 1.094591 2.693493 4.056429 4.550768 5.394750 5.783593 6.157543 6.623649 7.223044 8.212131 8.491430 8.759119 6.484854 7.855925 4.292019 3.141523 3.773481 2.556364 1.763957 0.000000 6.631871 5.343443 4.723007 6.654592 5.306285 2.190391 2.764886 3.483107 1.094073 2.778774 3.323099 3.619503 4.440300 4.672798 5.036106 6.036091 6.428288 7.847082 7.583088 7.728319 5.498824 6.788379 3.382025 3.779848 4.340500 3.772042 1.770875 1.771520 0.000000 7.483975 7.089301 7.699709 8.502464 7.806157 2.163424 3.492814 2.722367 2.706476 1.093727 4.680037 3.985028 5.897190 5.381176 6.221062 7.564306 8.718148 9.515082 10.004362 10.421076 8.306776 9.649435 6.309879 3.723772 3.100644 2.481252 3.697839 2.439637 3.105905 0.000000 6.776265 6.468359 8.061263 8.134830 7.797429 2.194416 2.838956 2.753629 3.472768 1.093654 4.180154 2.836317 5.146350 4.156711 5.171677 7.012346 8.506770 9.184975 9.758637 10.313921 8.440170 9.720436 6.789525 3.778056 2.563745 3.059221 4.343702 3.706218 3.796822 1.764322 0.000000 7.345623 6.413311 7.103734 8.140147 7.311192 2.193533 2.833230 3.475268 2.760653 1.094081 4.151180 2.868173 5.128607 4.180455 5.173619 7.174273 8.207610 9.337927 9.382892 9.707151 7.693891 8.934771 5.846774 4.345443 3.778233 3.733910 3.791978 3.041753 2.592532 1.765978 1.773733 0.000000 3.331867 2.618513 4.341990 3.633288 3.299501 2.743521 2.169079 2.952067 2.863715 4.243774 1.082118 3.394367 2.127983 3.857984 3.391609 2.846209 3.946991 4.721050 5.291695 5.974340 4.254800 5.556330 3.386280 2.345736 3.510520 3.834067 2.252967 3.785766 3.351623 4.875558 4.700235 4.654364 0.000000 6.167530 5.228599 7.288600 7.255158 6.928870 2.812128 2.161072 3.869959 3.952441 2.512666 3.389420 1.081576 3.834130 2.133862 3.389354 6.100169 7.505683 8.490247 8.591694 9.102899 7.503550 8.613883 6.276091 4.532688 3.708659 4.626265 4.628738 4.677132 3.856133 3.584022 2.252507 2.327201 4.308405 0.000000 5.814739 4.520927 7.468039 6.726818 6.751640 4.734007 3.414037 5.633663 5.708283 4.892051 3.861098 2.150390 3.366933 1.084527 2.145617 5.580135 6.975684 8.003566 7.791690 8.357794 7.335169 8.156215 6.859914 5.948661 5.372894 6.596289 6.056685 6.647748 5.493110 5.982844 4.615806 4.655103 4.942507 2.446293 0.000000 4.261744 2.594159 6.337305 4.666940 5.087513 5.454436 3.917766 6.103312 6.139527 6.239047 3.403535 3.417242 2.145891 2.171396 1.083175 3.674246 4.942027 5.919619 5.583022 6.302723 5.793455 6.409367 6.097922 5.959057 5.994221 7.179430 6.036748 7.210194 6.029755 7.289422 6.183047 6.186435 4.269246 4.295414 2.503621 0.000000 4.142049 4.299756 5.645254 2.087532 3.557867 8.181049 7.417648 7.982227 8.035726 9.689119 6.024353 8.246478 5.584747 7.917376 6.649293 3.324469 2.514384 1.087519 2.681042 3.857751 4.458933 4.632196 6.062129 6.995590 8.331503 8.717612 7.074278 8.796165 8.382856 10.275920 10.045202 10.066675 5.451818 9.312380 8.791672 6.630953 0.000000 3.007575 4.053913 5.954828 2.111953 3.827380 7.144130 6.549895 6.677452 7.150769 8.652800 5.237033 7.498230 5.069679 7.372558 6.251640 2.789251 3.154540 1.092108 3.949015 5.151938 5.001177 5.613561 5.945056 5.641629 6.962764 7.359529 6.215813 7.827299 7.697207 9.164220 8.940714 9.188535 4.559103 8.515442 8.315386 6.445021 1.775258 0.000000 2.987207 3.911160 6.663734 2.113265 4.373722 7.941916 7.045477 7.614687 8.136595 9.384110 5.707892 7.718488 5.106854 7.274537 6.008008 2.733474 3.268779 1.090625 3.647662 5.023227 5.503340 5.832378 6.844558 6.678784 7.732671 8.445561 7.299327 8.950219 8.564887 10.048536 9.549713 9.837807 5.327690 8.769998 8.072569 5.903894 1.779378 1.777463 0.000000 5.124128 4.023039 5.160142 2.682759 3.371883 8.623269 7.574145 8.844964 8.444730 10.017598 6.219517 8.102044 5.396785 7.472675 6.121318 3.769233 2.152471 2.950934 1.081873 2.172254 3.808627 3.398233 5.968688 8.030424 9.196851 9.707194 7.605698 9.361182 8.484507 10.760026 10.393386 10.143325 5.967500 9.171882 8.176644 5.815018 2.489518 3.969128 3.232549 0.000000 7.200651 5.454807 4.488855 4.596317 3.860490 9.464273 8.521268 9.975830 8.943555 10.771907 7.296751 9.034964 6.620046 8.479462 7.272652 5.625882 3.370241 5.107478 2.156475 1.083942 3.375827 2.142902 5.747469 9.251628 10.515819 10.750807 8.130405 9.808030 8.731986 11.462809 11.329226 10.692859 7.039667 10.032357 9.137731 7.021108 4.463182 5.945873 5.637066 2.508882 0.000000 7.679175 5.596517 2.576486 5.243811 3.367103 8.382158 7.699653 9.102836 7.540015 9.579315 6.688814 8.320919 6.390018 8.065886 7.130332 6.041084 3.807847 6.089467 3.406680 2.165936 2.160008 1.082289 4.010625 8.505824 9.830460 9.733777 6.790799 8.289553 7.162690 10.147234 10.316770 9.377923 6.371818 9.201405 8.789273 7.183486 5.634038 6.646850 6.895426 4.321049 2.508674 0.000000 5.556429 3.656635 2.090192 4.536205 2.670267 4.002590 3.601223 4.899310 3.144871 5.177321 2.973595 4.494747 3.480964 4.838726 4.414632 4.365201 3.897427 5.800095 4.904161 4.917796 2.681161 3.969394 1.090920 4.556292 5.703665 5.500256 2.547109 4.011109 2.827834 5.718160 5.977276 5.071331 2.702428 5.262851 5.769474 5.109285 6.104147 5.894719 6.621818 5.884927 5.919097 4.432621 0.000000 5.743119 4.470897 2.096254 4.535198 2.661226 4.638586 4.633773 5.093027 3.546215 5.948636 3.881831 5.802236 4.578677 6.281912 5.766087 4.678896 3.940455 5.461879 4.996643 5.026945 2.727085 4.064567 1.091585 4.506045 6.029778 5.476210 2.582765 4.086913 3.619495 6.243438 6.803173 6.071500 3.116179 6.563571 7.291943 6.464449 5.636404 5.315593 6.443604 5.990830 6.046969 4.536801 1.786117 0.000000 7.120052 5.381870 2.021755 5.893273 3.737412 4.956614 5.002732 5.832051 3.648702 5.944248 4.602704 5.938393 5.259450 6.453602 6.165063 5.948877 5.069690 6.987527 5.909609 5.597017 3.254803 4.369679 1.088993 5.541313 6.793811 6.147856 3.100550 4.121278 3.211959 6.218526 6.911187 5.759912 4.172287 6.532094 7.335135 6.860451 7.108918 6.980456 7.928662 6.969782 6.504310 4.477774 1.788934 1.787700 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1999,-3.0977,-.8878;.6242,-1.1198,.8635;1.8081,3.1874,-.1273;2.2879,-1.4294,-.5839;2.0881,.9055,-.3551;-3.6847,.7403,-.7005;-2.8467,.0573,.3929;-3.7799,-.204,-1.9196;-3.0042,2.0588,-1.1311;-5.1102,1.0669,-.2252;-1.505,-.2534,.1323;-3.3622,-.2864,1.65;-.7351,-.892,1.093;-2.5688,-.9191,2.6092;-1.2395,-1.2321,2.3399;1.0538,-1.8298,-.2107;2.8344,-.1803,-.1283;3.0602,-2.2148,-1.5565;4.0812,-.1457,.4757;4.576,1.1058,.8613;2.5578,2.0763,.049;3.8141,2.241,.6549;.4628,3.0147,-.6179;-2.7927,-.4393,-2.3257;-4.2644,-1.1463,-1.6463;-4.3685,.2643,-2.7152;-2.0162,1.884,-1.5622;-3.6112,2.5623,-1.8901;-2.891,2.7384,-.2812;-5.6613,1.5535,-1.0349;-5.6633,.166,.0548;-5.1071,1.7488,.6304;-1.0481,-.0092,-.8178;-4.3913,-.066,1.8993;-2.9937,-1.1732,3.5741;-.6053,-1.7259,3.066;4.0442,-1.7638,-1.6617;2.56,-2.2102,-2.5273;3.1655,-3.2453,-1.2152;4.641,-1.0551,.6491;5.5473,1.1811,1.3364;4.148,3.2271,.9503;-.1072,2.37,.0525;.4669,2.5917,-1.6242;.0348,4.0159,-.6338; 0.3394915 0.1705912 0.1402657 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 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= 646 RedAO= T EigKep= 1.30D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.56D-07 NBFU= 644 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 1 1.21522171e+00 1.43071972e+00 1.26993552e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 7 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 -0.006466483 0.014271844 -0.008813834 0.001236392 -0.006242113 0.010401349 0.011011843 -0.007553040 0.001373434 -0.003144072 -0.000471650 -0.001549668 0.004356185 0.007105293 -0.008205221 0.000706538 0.000606972 0.000056998 0.000146128 -0.000304885 -0.000205136 -0.003050728 0.000835482 -0.004929812 0.002104618 -0.005469421 -0.001577600 0.004367499 0.003649084 -0.000423919 -0.000245065 -0.004192782 -0.003658338 0.004041752 0.004013102 0.000438574 0.006414711 0.005920316 -0.000055888 0.000478358 0.003327751 0.003679400 -0.002100195 -0.000262395 0.004773387 -0.001627134 -0.003514825 -0.001510743 -0.003285015 -0.003132456 0.002943168 -0.006646916 -0.004157706 -0.003179012 -0.004873767 -0.000687011 0.002252886 -0.002570762 -0.003049597 0.003677447 -0.006549356 -0.004205608 0.005579347 0.002156649 -0.004226466 0.001951276 0.007380965 0.008892136 -0.007160081 -0.000883070 -0.001128079 0.000407740 -0.000643689 0.001548257 0.000832711 0.001476156 -0.000139268 -0.001297096 -0.001002056 -0.000466292 0.000048827 0.000931133 0.000463400 -0.001544035 0.000557311 -0.000018275 0.001714176 0.000702426 -0.000303926 -0.001585575 -0.001020659 0.001198283 0.000144234 0.000704959 -0.000658552 0.001379467 -0.001164072 0.000348238 0.001310370 0.000101606 0.000278314 0.000074468 0.000129125 0.001033458 0.001253408 -0.001206981 -0.001013469 -0.000103596 0.000275859 -0.001527189 0.000373164 0.000663880 0.000454763 -0.001542143 -0.001170819 0.001373820 0.000858069 -0.000691906 0.000562991 -0.000262016 -0.000648527 -0.000994227 0.000929857 0.001381832 -0.000007227 -0.000450802 -0.001600225 0.000121722 0.001402133 -0.001910029 -0.000795129 -0.000329484 0.001175602 -0.001483639 0.000528107 0.014271844 0.003485194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1357.65589506767 -1357.65589739773 -0.000002330054 -1357.65589738891 0.000000008819 -1357.65589743229 -0.000000043385 -1357.65589743307 -0.000000000779 -1357.65589743344 -0.000000000369 -1357.65589743340 0.000000000042 -1357.65589743333 0.000000000071 -1357.65589743334 -0.000000000007 -1357.65589743 9 1.352861903354e+03 -7.411158697642e+03 2.585270539968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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) PT211367.600S Tue Dec 6 13:32:50 2022 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 S O O N N 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 -0.603456 0.236477 -0.203606 0.353705 -0.198127 0.555065 0.390558 -0.610655 -0.608522 -0.516751 -0.378187 -0.407022 -0.021160 -0.291463 -0.221710 0.029510 -0.701208 -0.293671 0.381814 -0.218912 -0.050697 -0.009275 -0.260170 0.150218 0.153778 0.148355 0.151078 0.150921 0.153849 0.158861 0.152293 0.152290 0.169706 0.154383 0.157998 0.157033 0.181970 0.206466 0.197782 0.170284 0.173068 0.166953 0.187095 0.175783 0.177299 -0.00000 -88.80556 -19.18363 -19.16447 -14.37547 -14.32061 -10.31938 -10.27604 -10.26199 -10.24073 -10.21405 -10.20381 -10.19772 -10.18678 -10.18504 -10.18460 -10.18452 -10.17708 -10.17511 -10.17388 -10.17022 -10.15153 -10.15068 -10.15016 -7.89350 -5.85752 -5.85228 -5.84836 -1.11361 -1.08516 -0.99545 -0.94106 -0.86769 -0.81846 -0.81673 -0.79034 -0.76654 -0.74724 -0.73724 -0.71841 -0.70502 -0.68167 -0.68011 -0.65503 -0.63191 -0.62418 -0.62339 -0.58140 -0.57055 -0.53810 -0.52940 -0.50667 -0.50535 -0.49565 -0.48719 -0.48551 -0.47528 -0.46269 -0.45645 -0.44888 -0.43677 -0.43575 -0.43486 -0.41991 -0.41711 -0.40776 -0.40621 -0.40161 -0.40092 -0.39259 -0.38316 -0.37934 -0.37149 -0.36692 -0.36062 -0.35639 -0.35262 -0.34239 -0.32970 -0.32671 -0.31801 -0.31006 -0.29735 -0.28907 -0.26293 -0.24999 -0.24280 -0.23292 -0.22791 -0.05178 -0.02719 -0.01791 -0.01253 -0.00861 0.00194 0.01108 0.01781 0.02116 0.02587 0.03176 0.03457 0.03539 0.04105 0.04512 0.04641 0.04754 0.05135 0.05668 0.06172 0.06244 0.06827 0.07123 0.07191 0.07734 0.08033 0.08264 0.08354 0.08833 0.09500 0.09867 0.10042 0.10396 0.10742 0.11086 0.11131 0.11505 0.11557 0.12270 0.12497 0.12817 0.12897 0.13350 0.13694 0.13868 0.14299 0.14553 0.14798 0.14898 0.15194 0.15756 0.16012 0.16170 0.16334 0.16618 0.16894 0.17153 0.17279 0.17833 0.18093 0.18292 0.18635 0.19109 0.19279 0.19373 0.19739 0.20015 0.20074 0.20272 0.20413 0.20826 0.21292 0.21352 0.21709 0.21905 0.22224 0.22279 0.22668 0.22898 0.23066 0.23510 0.23842 0.23889 0.24069 0.24148 0.24566 0.24905 0.25017 0.25045 0.25478 0.25741 0.26071 0.26214 0.26568 0.27301 0.27488 0.27561 0.27946 0.28130 0.28218 0.28488 0.28705 0.29513 0.29765 0.30194 0.30384 0.30643 0.31025 0.31375 0.31820 0.31854 0.32521 0.32862 0.32934 0.33430 0.33529 0.34412 0.34946 0.35414 0.35498 0.35949 0.36318 0.37102 0.37337 0.37657 0.38132 0.38536 0.39208 0.39295 0.39494 0.40412 0.40933 0.41357 0.41646 0.42687 0.43056 0.43662 0.44053 0.44801 0.44894 0.45584 0.46493 0.47287 0.48224 0.48661 0.49159 0.49423 0.50275 0.51111 0.51916 0.52658 0.52916 0.53864 0.54254 0.54827 0.55091 0.56179 0.56350 0.56985 0.57578 0.57770 0.58148 0.59052 0.59663 0.60249 0.60301 0.60857 0.61790 0.62404 0.63195 0.63887 0.64320 0.64843 0.65689 0.66367 0.66429 0.66679 0.66747 0.67571 0.67925 0.68340 0.68740 0.69093 0.69935 0.70077 0.70431 0.70708 0.71116 0.71532 0.71945 0.72316 0.72480 0.73022 0.73158 0.73629 0.74098 0.74740 0.75143 0.75537 0.75903 0.76822 0.76893 0.77580 0.78455 0.78780 0.79380 0.79417 0.79642 0.81232 0.82072 0.83073 0.83391 0.83996 0.84558 0.84895 0.85549 0.85897 0.86736 0.87224 0.88372 0.88658 0.89879 0.90470 0.91063 0.91531 0.92900 0.93762 0.94221 0.95423 0.95897 0.96574 0.97240 0.98033 0.98399 0.99533 0.99879 1.00959 1.02226 1.02963 1.03554 1.03755 1.04978 1.05047 1.06407 1.07059 1.07636 1.08214 1.08396 1.09896 1.10309 1.10636 1.11255 1.12496 1.13312 1.14485 1.15008 1.16160 1.16951 1.17762 1.18178 1.20252 1.21604 1.23874 1.25220 1.26595 1.27193 1.27347 1.29560 1.31263 1.32180 1.32803 1.35720 1.36712 1.39008 1.39666 1.40505 1.42032 1.42277 1.44856 1.45378 1.46144 1.46875 1.47111 1.47504 1.48095 1.48562 1.49522 1.50485 1.51267 1.52267 1.52491 1.53761 1.54089 1.54253 1.55026 1.55240 1.55569 1.57000 1.57550 1.57795 1.58825 1.58902 1.59372 1.59621 1.60720 1.61267 1.62503 1.63092 1.63337 1.64467 1.65026 1.66142 1.66877 1.67138 1.68219 1.68929 1.69199 1.69844 1.70526 1.70873 1.72239 1.73104 1.73545 1.74042 1.75238 1.75797 1.76142 1.76613 1.77200 1.77964 1.78679 1.79412 1.79610 1.80557 1.80920 1.81734 1.82395 1.83069 1.84849 1.85751 1.86146 1.86350 1.89724 1.90024 1.91111 1.91917 1.93076 1.93711 1.93769 1.94775 1.95946 1.96474 1.96716 1.97550 1.98191 1.98671 1.99508 2.00625 2.00878 2.02652 2.02984 2.03352 2.05122 2.05895 2.06326 2.07307 2.08256 2.09619 2.10596 2.11210 2.12947 2.13200 2.14480 2.14907 2.16356 2.18171 2.19160 2.19809 2.21159 2.21794 2.23328 2.24692 2.25528 2.26513 2.27770 2.32201 2.33360 2.34829 2.35784 2.38269 2.40197 2.41927 2.43072 2.44865 2.45212 2.45846 2.47168 2.47554 2.49178 2.49884 2.50872 2.51902 2.52478 2.53053 2.53887 2.53950 2.54840 2.56033 2.56413 2.56652 2.57548 2.57992 2.59396 2.60353 2.61161 2.61700 2.61968 2.63277 2.63951 2.66388 2.67056 2.68063 2.68214 2.69180 2.71601 2.71980 2.72666 2.73210 2.73754 2.75007 2.75160 2.76475 2.76765 2.76962 2.77490 2.78328 2.79111 2.80187 2.81109 2.82012 2.82090 2.82811 2.83647 2.83983 2.87536 2.88114 2.88688 2.88988 2.89713 2.91784 2.91810 2.94371 2.96106 2.96646 2.96993 2.98874 3.01980 3.03429 3.04957 3.05839 3.06144 3.07735 3.08863 3.09885 3.11942 3.12390 3.16106 3.18889 3.20534 3.21833 3.22940 3.23543 3.25326 3.25925 3.27974 3.29648 3.31690 3.35676 3.40174 3.42363 3.43706 3.45507 3.46732 3.51661 3.54644 3.57557 3.59701 3.63488 3.64914 3.70038 3.74059 3.78023 3.78370 3.79186 3.79785 3.80068 3.81547 3.82214 3.83261 3.85341 3.85828 3.87706 3.92006 3.97084 4.00761 4.01192 4.02748 4.03773 4.04631 4.08428 4.14142 4.17318 4.18681 4.21282 4.28531 4.28911 4.43222 4.43889 4.53718 4.83939 4.86472 4.94674 5.03248 5.19779 5.23697 5.39046 5.45851 5.79616 5.84517 8.04305 17.38294 17.44658 17.58019 23.62931 23.66801 23.72308 23.82695 23.90211 23.93203 23.94834 23.96206 23.97521 23.98272 23.98581 23.99277 24.00727 24.07770 24.08893 24.10841 24.15046 24.19716 35.56315 35.70854 49.94452 49.96634 189.22514 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 S O O N N 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 -0.582978 0.214322 -0.217903 0.349708 -0.188505 0.554563 0.387707 -0.617283 -0.602296 -0.510156 -0.375141 -0.406881 -0.068769 -0.291361 -0.198744 0.029318 -0.689513 -0.284463 0.382260 -0.245442 -0.077359 0.021107 -0.261164 0.151482 0.154050 0.149108 0.149536 0.151906 0.154912 0.159378 0.152612 0.153136 0.172736 0.156412 0.160463 0.159802 0.183085 0.207321 0.197116 0.172857 0.176086 0.169161 0.189308 0.178670 0.179839 -0.00000 1.21457177e+00 1.45532959e+00 1.80076018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0871 3.6991 0.4577 4.8397 -111.6082 -158.5759 -141.2542 -9.8894 0.3748 -4.3417 25.5379 -21.4298 -4.1081 -9.8894 0.3748 -4.3417 120.1477 62.5322 11.7748 19.1667 -2.8811 20.7900 -0.1637 -2.0159 7.7083 23.0792 -6411.5236 -3168.4081 -1318.3265 -20.7526 95.6626 -56.3659 -30.6357 -61.1273 -59.0609 -1621.1349 -1346.1600 -722.6784 56.2687 21.7084 1.0620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1357.6558974 5.335E-9 4.823E-6 1.9105197,-0.2138451,-1.6966746,17.7761836,-7.4331442,-1.3645711 C01 [X(C18H22N2O2S1)] 0.5008238 -1.7671966 0.5017848 -0.000000718 -0.000001516 0.000003909 0.000002878 -0.000003306 0.000000023 0.000013580 0.000006215 -0.000017985 -0.000002967 0.000010651 0.000009874 -0.000008992 0.000003525 -0.000004065 -0.000005604 0.000005007 -0.000002257 -0.000002512 0.000000886 0.000008296 -0.000004110 0.000004058 -0.000002399 0.000001528 -0.000003339 -0.000002462 0.000000729 0.000004835 -0.000004403 0.000006035 -0.000000182 0.000001314 0.000000827 -0.000003300 -0.000000159 0.000006928 0.000006291 0.000006070 0.000002536 -0.000003464 -0.000000321 0.000005658 -0.000004315 0.000003043 -0.000007259 -0.000005343 0.000002819 0.000012227 -0.000002540 0.000002150 -0.000002985 -0.000006268 -0.000003281 0.000002489 -0.000004703 0.000002657 -0.000002345 0.000002644 -0.000001941 -0.000012203 -0.000015095 0.000010901 0.000007483 0.000003556 -0.000008843 -0.000001556 -0.000011083 0.000005865 -0.000002249 0.000003446 0.000000952 -0.000002460 0.000001485 0.000002899 -0.000004370 0.000002278 0.000001209 -0.000004507 0.000003171 -0.000002216 -0.000002758 0.000002812 -0.000003035 -0.000002328 0.000000733 -0.000004264 -0.000003543 0.000001290 -0.000001510 -0.000003340 -0.000000447 0.000001173 -0.000001004 -0.000000265 -0.000003470 -0.000000949 0.000002137 0.000001457 0.000000698 -0.000001156 0.000000396 0.000003567 -0.000003034 0.000002206 0.000002886 -0.000003686 0.000002184 0.000001009 0.000001222 0.000003382 -0.000002415 0.000003263 0.000006164 0.000000196 0.000000290 0.000006998 0.000002780 -0.000000602 0.000000856 0.000004049 -0.000002705 -0.000001912 0.000004807 -0.000000384 -0.000005797 -0.000000743 0.000002852 -0.000005630 -0.000000876 0.000002717 -0.000004239 -0.000000100 0.000001366 -0.000006608 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7495,1.5932,-.8964;-1.1598,.4653,.9366;1.5015,-3.2089,.3427;-2.5621,-.9539,-.0526;-.5319,-2.1282,.1559;2.6059,2.3935,-1.6274;1.7212,2.3749,-.3699;1.7334,2.7674,-2.8464;3.2205,.9941,-1.8528;3.7532,3.4116,-1.5193;.664,1.458,-.291;1.9105,3.2451,.7123;-.1637,1.4382,.8217;1.0739,3.2032,1.8294;.0208,2.2955,1.8969;-2.1253,.3227,-.0069;-1.8064,-2.0207,.5453;-3.7715,-1.2975,-.813;-2.4132,-2.8848,1.4429;-1.6353,-3.9274,1.9599;.1978,-3.0998,.6834;-.3092,-4.0476,1.5873;2.0688,-2.1626,-.472;.921,2.0514,-2.9958;1.2884,3.7588,-2.7182;2.3418,2.7814,-3.7565;2.4533,.2364,-2.0253;3.8729,1.0093,-2.7315;3.8191,.6844,-.9909;4.353,3.3826,-2.4335;3.382,4.4336,-1.4012;4.4177,3.1875,-.6795;.4698,.7572,-1.0922;2.7137,3.9694,.6992;1.2438,3.8881,2.653;-.6439,2.2464,2.7508;-3.9874,-2.3525,-.6611;-3.6119,-1.1157,-1.878;-4.6174,-.6991,-.4727;-3.4453,-2.7473,1.7364;-2.0684,-4.6281,2.6645;.3347,-4.8275,1.9727;1.967,-1.1963,.0238;1.5888,-2.1288,-1.4518;3.1207,-2.4235,-.5788; Gaussian 16 GINC-BELVIS28 APULGAR Optimization pyributicarb CONF62 octanol EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7495,1.5932,-.8964;-1.1598,.4653,.9366;1.5015,-3.2089,.3427;-2.5621,-.9539,-.0526;-.5319,-2.1282,.1559;2.6059,2.3935,-1.6274;1.7212,2.3749,-.3699;1.7334,2.7674,-2.8464;3.2205,.9941,-1.8528;3.7532,3.4116,-1.5193;.664,1.458,-.291;1.9105,3.2451,.7123;-.1637,1.4382,.8217;1.0739,3.2032,1.8294;.0208,2.2955,1.8969;-2.1253,.3227,-.0069;-1.8064,-2.0207,.5453;-3.7715,-1.2975,-.813;-2.4132,-2.8848,1.4429;-1.6353,-3.9274,1.9599;.1978,-3.0998,.6834;-.3092,-4.0476,1.5873;2.0688,-2.1626,-.4721;.921,2.0514,-2.9958;1.2884,3.7588,-2.7182;2.3418,2.7814,-3.7565;2.4533,.2364,-2.0253;3.8729,1.0093,-2.7315;3.8191,.6844,-.9909;4.353,3.3826,-2.4335;3.382,4.4336,-1.4012;4.4177,3.1875,-.6795;.4698,.7572,-1.0922;2.7137,3.9694,.6992;1.2438,3.8881,2.653;-.6439,2.2464,2.7508;-3.9874,-2.3525,-.6611;-3.6119,-1.1157,-1.878;-4.6174,-.6991,-.4727;-3.4453,-2.7473,1.7364;-2.0684,-4.6281,2.6645;.3347,-4.8275,1.9727;1.967,-1.1963,.0238;1.5888,-2.1288,-1.4518;3.1207,-2.4235,-.5788; Optimization pyributicarb CONF62 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 32 16 16 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 13.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CONF62/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 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6719 1.3972 1.3575 1.3519 1.4423 1.35 1.4376 1.4694 1.337 1.3246 1.5376 1.545 1.5449 1.5378 1.4016 1.4015 1.0931 1.0942 1.0948 1.092 1.0946 1.0941 1.0937 1.0937 1.0941 1.3869 1.0821 1.3963 1.0816 1.3874 1.3919 1.0845 1.0832 1.3859 1.0875 1.0921 1.0906 1.3998 1.0819 1.3827 1.0839 1.4044 1.0823 1.0909 1.0916 1.089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 121.5439 117.5929 121.1692 120.3276 118.3197 117.9142 108.8557 109.7101 112.3205 109.1963 108.454 108.2535 119.2062 123.1137 117.6779 111.6564 110.8882 110.1875 107.8969 107.9191 108.1652 111.8394 109.9725 111.0471 107.5551 108.2084 108.0761 109.4389 111.9023 111.805 107.5284 107.6447 108.3409 120.3099 121.1543 118.5348 121.2146 120.4443 118.3412 120.0904 117.476 122.2459 120.7748 119.6499 119.5749 117.7722 120.0832 122.1446 123.7455 125.4372 110.6703 116.0854 120.1255 123.7693 108.5379 110.2084 110.4044 109.0713 109.556 109.0422 117.4111 120.9485 121.6374 119.8755 119.9707 120.1451 119.3402 117.1274 123.5315 117.4555 122.5011 120.0401 110.4339 110.8861 105.1589 109.8458 110.2988 110.1352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 -57.7059 127.1612 -32.5543 151.6449 6.705 -173.6341 58.1908 -63.8101 177.1702 167.8062 -16.4795 -7.1876 168.5266 -54.1471 127.4099 120.9446 -57.4984 -175.914 64.7016 -55.8201 8.9515 -110.4328 129.0454 -179.946 -1.5661 -177.9016 2.4605 62.5409 -116.9053 -56.8932 123.6606 -177.3404 3.2134 -59.7631 60.5972 -179.6773 59.9906 -179.6491 -59.9236 177.7543 -61.8854 57.8401 62.0999 -178.4683 -58.892 -57.1252 62.3066 -178.1171 -175.0149 -55.5831 63.9932 179.755 -61.1592 60.5853 -59.8936 59.1922 -179.0633 58.4696 177.5554 -60.7002 -178.7957 0.818 0.6805 -179.7058 179.3066 -0.643 -0.1475 179.9029 -175.7339 -0.8401 4.6424 179.5362 -0.2587 179.9715 179.6919 -0.078 175.4401 -4.6631 0.4195 -179.6837 0.1283 -179.7662 179.8983 0.0038 178.1234 -2.5 -0.1944 179.1822 1.1284 -179.9414 -178.2436 0.6866 -0.3301 179.0211 -179.2583 0.0928 178.8147 -0.5532 -1.54 179.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00230 0.00270 0.00325 0.00406 0.00474 0.00650 0.00675 0.00743 0.01371 0.01602 0.01689 0.01726 0.01751 0.01903 0.02101 0.02198 0.02233 0.02323 0.02445 0.02521 0.02605 0.02703 0.02921 0.02953 0.03043 0.03359 0.04495 0.04510 0.04555 0.04568 0.04573 0.04653 0.04723 0.04819 0.05315 0.05941 0.06009 0.06081 0.07758 0.08272 0.08451 0.09040 0.10489 0.10674 0.11322 0.11640 0.11806 0.11866 0.11936 0.12006 0.12334 0.12544 0.12631 0.12730 0.13170 0.13671 0.14597 0.14646 0.14794 0.15598 0.16535 0.17570 0.17820 0.17966 0.18063 0.18332 0.18468 0.18698 0.18832 0.19104 0.19182 0.19800 0.20538 0.21004 0.21985 0.22682 0.23267 0.24911 0.26087 0.26881 0.26914 0.27568 0.27583 0.28355 0.31994 0.32100 0.32583 0.32661 0.32908 0.33024 0.33073 0.33169 0.33251 0.33388 0.33481 0.33665 0.33746 0.33956 0.34060 0.34091 0.34216 0.34461 0.34906 0.35210 0.35498 0.35567 0.35669 0.35854 0.36137 0.36299 0.36409 0.36657 0.36884 0.37431 0.40396 0.42256 0.43176 0.43847 0.46516 0.46767 0.47434 0.47781 0.48376 0.51049 0.52704 0.54758 0.58683 0.93493 Angle between quadratic step and forces= 74.16 degrees. 1 2 0.00043899 0.00000007 0.00000004 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 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 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 3.15936 2.64023 2.56521 2.55474 2.72551 2.55122 2.71658 2.77668 2.52651 2.50322 2.90564 2.91970 2.91947 2.90594 2.64870 2.64849 2.06565 2.06771 2.06893 2.06351 2.06848 2.06750 2.06684 2.06671 2.06751 2.62087 2.04491 2.63865 2.04388 2.62187 2.63030 2.04946 2.04690 2.61888 2.05511 2.06379 2.06098 2.64527 2.04444 2.61288 2.04835 2.65400 2.04523 2.06154 2.06280 2.05790 2.12134 2.05238 2.11480 2.10011 2.06507 2.05799 1.89989 1.91480 1.96036 1.90583 1.89288 1.88938 2.08054 2.14874 2.05387 1.94877 1.93536 1.92314 1.88316 1.88354 1.88784 1.95197 1.91938 1.93814 1.87719 1.88859 1.88628 1.91007 1.95306 1.95137 1.87672 1.87875 1.89091 2.09980 2.11454 2.06882 2.11559 2.10215 2.06544 2.09597 2.05034 2.13359 2.10792 2.08828 2.08698 2.05551 2.09585 2.13182 2.15977 2.18929 1.93156 2.02607 2.09659 2.16018 1.89434 1.92350 1.92692 1.90365 1.91211 1.90314 2.04921 2.11095 2.12297 2.09222 2.09388 2.09693 2.08288 2.04426 2.15603 2.04999 2.13805 2.09510 1.92743 1.93533 1.83537 1.91717 1.92508 1.92222 -1.00716 2.21938 -0.56818 2.64670 0.11702 -3.03049 1.01562 -1.11370 3.09220 2.92877 -0.28762 -0.12545 2.94134 -0.94504 2.22372 2.11088 -1.00354 -3.07028 1.12926 -0.97424 0.15623 -1.92742 2.25227 -3.14065 -0.02733 -3.10497 0.04294 1.09154 -2.04038 -0.99297 2.15828 -3.09517 0.05609 -1.04306 1.05762 -3.13596 1.04703 -3.13547 -1.04586 3.10240 -1.08010 1.00950 1.08385 -3.11486 -1.02786 -0.99702 1.08746 -3.10873 -3.05459 -0.97011 1.11689 3.13732 -1.06743 1.05741 -1.04534 1.03310 -3.12524 1.02049 3.09893 -1.05942 -3.12057 0.01428 0.01188 -3.13646 3.12949 -0.01122 -0.00258 3.13990 -3.06713 -0.01466 0.08102 3.13350 -0.00452 3.14109 3.13621 -0.00136 3.06201 -0.08139 0.00732 -3.13607 0.00224 -3.13751 3.13982 0.00007 3.10884 -0.04363 -0.00339 3.12732 0.01969 -3.14057 -3.11094 0.01198 -0.00576 3.12451 -3.12865 0.00162 3.12091 -0.00965 -0.02688 3.12575 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 0.00001 -0.00004 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00033 -0.00030 0.00035 0.00030 0.00033 0.00035 -0.00036 -0.00034 -0.00034 -0.00012 -0.00006 0.00017 0.00022 -0.00015 -0.00011 -0.00042 -0.00039 -0.00042 -0.00043 -0.00043 -0.00014 -0.00015 -0.00015 0.00003 -0.00001 0.00003 0.00001 -0.00018 -0.00025 -0.00018 -0.00025 -0.00017 -0.00024 0.00005 0.00007 0.00007 0.00001 0.00003 0.00003 0.00002 0.00004 0.00004 0.00015 0.00015 0.00017 0.00011 0.00012 0.00014 0.00013 0.00014 0.00016 0.00010 0.00011 0.00010 0.00015 0.00017 0.00016 0.00015 0.00016 0.00015 -0.00004 -0.00007 0.00003 -0.00001 0.00006 0.00007 -0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00001 -0.00000 0.00003 -0.00000 0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00004 -0.00000 0.00001 0.00001 0.00000 0.00005 0.00001 -0.00003 0.00004 -0.00004 -0.00002 0.00005 -0.00005 0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00033 -0.00030 0.00035 0.00030 0.00033 0.00035 -0.00036 -0.00034 -0.00034 -0.00012 -0.00006 0.00017 0.00022 -0.00015 -0.00011 -0.00042 -0.00039 -0.00042 -0.00043 -0.00043 -0.00014 -0.00015 -0.00015 0.00003 -0.00001 0.00003 0.00001 -0.00018 -0.00025 -0.00018 -0.00025 -0.00017 -0.00024 0.00005 0.00007 0.00007 0.00001 0.00003 0.00003 0.00002 0.00004 0.00004 0.00015 0.00015 0.00017 0.00011 0.00012 0.00014 0.00013 0.00014 0.00016 0.00010 0.00011 0.00010 0.00015 0.00017 0.00016 0.00015 0.00016 0.00015 -0.00004 -0.00007 0.00003 -0.00001 0.00006 0.00007 -0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00001 -0.00000 0.00003 3.15936 2.64025 2.56522 2.55478 2.72546 2.55120 2.71660 2.77670 2.52648 2.50324 2.90565 2.91970 2.91949 2.90594 2.64870 2.64848 2.06565 2.06770 2.06892 2.06351 2.06848 2.06749 2.06684 2.06670 2.06751 2.62086 2.04490 2.63865 2.04388 2.62186 2.63029 2.04946 2.04690 2.61888 2.05511 2.06378 2.06099 2.64525 2.04444 2.61290 2.04835 2.65396 2.04523 2.06155 2.06280 2.05790 2.12139 2.05239 2.11477 2.10015 2.06503 2.05798 1.89995 1.91475 1.96037 1.90583 1.89286 1.88940 2.08052 2.14875 2.05387 1.94879 1.93536 1.92311 1.88317 1.88353 1.88785 1.95192 1.91939 1.93814 1.87721 1.88860 1.88629 1.91007 1.95304 1.95137 1.87675 1.87875 1.89091 2.09980 2.11455 2.06882 2.11559 2.10215 2.06544 2.09596 2.05035 2.13360 2.10792 2.08828 2.08697 2.05551 2.09584 2.13184 2.15980 2.18930 1.93153 2.02608 2.09656 2.16020 1.89432 1.92350 1.92691 1.90368 1.91212 1.90315 2.04920 2.11092 2.12301 2.09222 2.09389 2.09692 2.08285 2.04428 2.15604 2.04999 2.13807 2.09508 1.92746 1.93535 1.83539 1.91713 1.92507 1.92221 -1.00749 2.21908 -0.56783 2.64700 0.11736 -3.03013 1.01527 -1.11403 3.09186 2.92865 -0.28768 -0.12528 2.94157 -0.94519 2.22361 2.11046 -1.00392 -3.07070 1.12883 -0.97467 0.15609 -1.92757 2.25212 -3.14062 -0.02734 -3.10493 0.04295 1.09136 -2.04063 -0.99315 2.15804 -3.09535 0.05584 -1.04302 1.05769 -3.13590 1.04705 -3.13544 -1.04583 3.10242 -1.08006 1.00954 1.08399 -3.11471 -1.02769 -0.99691 1.08758 -3.10859 -3.05445 -0.96997 1.11705 3.13742 -1.06732 1.05751 -1.04519 1.03327 -3.12509 1.02064 3.09909 -1.05927 -3.12061 0.01420 0.01190 -3.13646 3.12955 -0.01115 -0.00258 3.13990 -3.06715 -0.01470 0.08104 3.13349 -0.00452 3.14110 3.13621 -0.00136 3.06202 -0.08141 0.00736 -3.13607 0.00223 -3.13749 3.13980 0.00009 3.10881 -0.04365 -0.00338 3.12734 0.01969 -3.14058 -3.11095 0.01197 -0.00576 3.12447 -3.12864 0.00159 3.12088 -0.00965 -0.02688 3.12578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001490 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.309289e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6719 1.3972 1.3575 1.3519 1.4423 1.35 1.4376 1.4694 1.337 1.3246 1.5376 1.545 1.5449 1.5378 1.4016 1.4015 1.0931 1.0942 1.0948 1.092 1.0946 1.0941 1.0937 1.0937 1.0941 1.3869 1.0821 1.3963 1.0816 1.3874 1.3919 1.0845 1.0832 1.3859 1.0875 1.0921 1.0906 1.3998 1.0819 1.3827 1.0839 1.4044 1.0823 1.0909 1.0916 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 121.5439 117.5929 121.1692 120.3276 118.3197 117.9142 108.8557 109.7101 112.3205 109.1963 108.454 108.2535 119.2062 123.1137 117.6779 111.6564 110.8882 110.1875 107.8969 107.9191 108.1652 111.8394 109.9725 111.0471 107.5551 108.2084 108.0761 109.4389 111.9023 111.805 107.5284 107.6447 108.3409 120.3099 121.1543 118.5348 121.2146 120.4443 118.3412 120.0904 117.476 122.2459 120.7748 119.6499 119.5749 117.7722 120.0832 122.1446 123.7455 125.4372 110.6703 116.0854 120.1255 123.7693 108.5379 110.2084 110.4044 109.0713 109.556 109.0422 117.4111 120.9485 121.6374 119.8755 119.9707 120.1451 119.3402 117.1274 123.5315 117.4555 122.5011 120.0401 110.4339 110.8861 105.1589 109.8458 110.2988 110.1352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 -57.7059 127.1612 -32.5543 151.6449 6.705 -173.6341 58.1908 -63.8101 177.1702 167.8062 -16.4795 -7.1876 168.5266 -54.1471 127.4099 120.9446 -57.4984 -175.914 64.7016 -55.8201 8.9515 -110.4328 129.0454 -179.946 -1.5661 -177.9016 2.4605 62.5409 -116.9053 -56.8932 123.6606 -177.3404 3.2134 -59.7631 60.5972 -179.6773 59.9906 -179.6491 -59.9236 177.7543 -61.8854 57.8401 62.0999 -178.4683 -58.892 -57.1252 62.3066 -178.1171 -175.0149 -55.5831 63.9932 179.755 -61.1592 60.5853 -59.8936 59.1922 -179.0633 58.4696 177.5554 -60.7002 -178.7957 0.818 0.6805 -179.7058 179.3066 -0.643 -0.1475 179.9029 -175.7339 -0.8401 4.6424 179.5362 -0.2587 179.9715 179.6919 -0.078 175.4401 -4.6631 0.4195 -179.6837 0.1283 -179.7662 179.8983 0.0038 178.1234 -2.5 -0.1944 179.1822 1.1284 -179.9414 -178.2436 0.6866 -0.3301 179.0211 -179.2583 0.0928 178.8147 -0.5532 -1.54 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 646 A 646 1018 669 88 88 2115.4232992019 45 45 45 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 -0.0513474552 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.675669 0.000000 6.532004 4.575501 0.000000 2.689820 2.226904 4.664112 0.000000 4.458116 2.780330 2.310266 2.354628 0.000000 5.464026 4.946920 6.040428 6.355548 5.785454 0.000000 4.569018 3.695088 5.633359 5.434012 5.062727 1.537600 0.000000 5.027647 5.289640 6.777876 6.332778 6.173517 1.545038 2.507371 0.000000 6.075743 5.219829 5.043737 6.361847 5.278597 1.544916 2.520572 2.518649 0.000000 6.780891 6.232957 7.236595 7.816159 7.201289 1.537757 2.554387 2.501196 2.497941 0.000000 3.469466 2.412164 4.783621 4.035101 3.806728 2.536144 1.401634 3.063990 3.031503 3.855984 0.000000 5.199307 4.147779 6.477445 6.182294 5.928498 2.585153 1.401521 3.594959 3.655488 2.898867 2.398705 0.000000 3.108510 1.397150 4.959645 3.498474 3.646720 3.818525 2.418716 4.338228 4.336191 4.971591 1.386902 2.752965 0.000000 4.963953 3.644503 6.596056 5.834708 5.814033 3.866839 2.437689 4.742143 4.800696 4.293768 2.776614 1.396315 2.379498 0.000000 3.996331 2.380275 5.908196 4.585933 4.786026 4.371845 2.834834 5.064983 5.098208 5.181427 2.429369 2.424030 1.387432 1.391893 0.000000 1.671863 1.357451 5.074242 1.350049 2.927890 5.412767 4.374803 5.378467 5.695158 6.810694 3.024865 5.034407 2.403972 4.680184 3.481716 0.000000 4.003561 2.598374 3.520650 1.437553 1.336972 6.608582 5.709894 6.852642 6.333120 8.042501 4.347839 6.447596 3.839171 6.101964 4.878050 2.428610 0.000000 3.067221 3.604120 5.726587 1.469357 3.481996 7.413378 6.622181 7.138753 7.431043 8.904874 5.247819 7.432853 4.813876 7.121571 5.885176 2.446417 2.495929 0.000000 5.063421 3.612585 4.079253 2.446822 2.401643 7.904281 6.931385 8.218191 7.592409 9.297534 5.597816 7.536803 4.912728 7.026569 5.741631 3.531703 1.385852 3.074657 0.000000 6.314908 4.535407 3.601643 3.708240 2.776550 8.414910 7.510950 8.903349 7.895358 9.746988 6.273510 8.097804 5.679073 7.629063 6.439882 4.708753 2.380389 4.378243 1.399815 0.000000 5.762608 3.823296 1.351912 3.572636 1.324648 6.427665 5.779540 7.017251 5.685824 7.739002 4.684116 6.572048 4.554544 6.465969 5.532969 4.193695 2.280436 4.609044 2.727679 2.382198 0.000000 6.628964 4.638290 2.351931 4.163602 2.404674 7.766588 7.014455 8.382983 7.050645 9.044081 5.898093 7.673090 5.540943 7.385520 6.359278 4.993928 2.726841 5.031091 2.408210 1.382675 1.404434 0.000000 6.123997 4.394825 1.442276 4.804397 2.675655 4.730887 4.552001 5.482283 3.632831 5.916643 3.887892 5.538153 4.429929 5.922747 5.448095 4.897322 4.009013 5.913907 4.927135 4.769680 2.390418 3.667334 0.000000 4.253297 4.723262 6.257254 5.461383 5.432684 2.197391 2.764120 1.093096 2.777070 3.471553 2.781108 4.019245 4.015765 4.963192 4.980858 4.604557 6.046504 6.164426 7.428680 8.175665 6.371453 7.727689 5.044337 0.000000 4.930881 5.495256 7.613326 6.643896 6.799350 2.188583 2.759862 1.094184 3.482192 2.762816 3.402186 3.524116 4.474883 4.586477 5.004714 5.550761 7.323279 7.402636 8.669121 9.461053 7.733126 9.057051 6.381049 1.768390 0.000000 5.959274 6.296787 7.307005 7.191586 6.904288 2.180201 3.466829 1.094828 2.755154 2.719238 4.071351 4.513416 5.388978 5.743494 6.130538 6.329187 7.666294 7.916682 9.041483 9.669709 7.674513 9.067499 5.941853 1.769160 1.772800 0.000000 5.494006 4.677482 4.287544 5.519222 4.388643 2.198702 2.801611 2.756495 1.091963 3.468113 2.775155 4.103741 4.049430 5.055981 5.053715 5.004389 5.463202 6.524591 6.741817 7.066559 4.853316 6.247825 2.883730 2.565901 3.774121 3.079992 0.000000 6.896733 6.251295 5.733004 7.241526 6.130546 2.177180 3.474424 2.771566 1.094591 2.693493 4.056429 4.550768 5.394750 5.783593 6.157543 6.623649 7.223044 8.212131 8.491430 8.759119 6.484854 7.855925 4.292019 3.141523 3.773481 2.556364 1.763957 0.000000 6.631871 5.343443 4.723007 6.654592 5.306285 2.190391 2.764886 3.483107 1.094073 2.778774 3.323099 3.619503 4.440300 4.672798 5.036106 6.036091 6.428288 7.847082 7.583088 7.728319 5.498824 6.788379 3.382025 3.779848 4.340500 3.772042 1.770875 1.771520 0.000000 7.483975 7.089301 7.699709 8.502464 7.806157 2.163424 3.492814 2.722367 2.706476 1.093727 4.680037 3.985028 5.897190 5.381176 6.221062 7.564306 8.718148 9.515082 10.004362 10.421076 8.306776 9.649435 6.309879 3.723772 3.100644 2.481252 3.697839 2.439637 3.105905 0.000000 6.776265 6.468359 8.061263 8.134830 7.797429 2.194416 2.838956 2.753629 3.472768 1.093654 4.180154 2.836317 5.146350 4.156711 5.171677 7.012346 8.506770 9.184975 9.758637 10.313921 8.440170 9.720436 6.789525 3.778056 2.563745 3.059221 4.343702 3.706218 3.796822 1.764322 0.000000 7.345623 6.413311 7.103734 8.140147 7.311192 2.193533 2.833230 3.475268 2.760653 1.094081 4.151180 2.868173 5.128607 4.180455 5.173619 7.174273 8.207610 9.337927 9.382892 9.707151 7.693891 8.934771 5.846774 4.345443 3.778233 3.733910 3.791978 3.041753 2.592532 1.765978 1.773733 0.000000 3.331867 2.618513 4.341990 3.633288 3.299501 2.743521 2.169079 2.952067 2.863715 4.243774 1.082118 3.394367 2.127983 3.857984 3.391609 2.846209 3.946991 4.721050 5.291695 5.974340 4.254800 5.556330 3.386280 2.345736 3.510520 3.834067 2.252967 3.785766 3.351623 4.875558 4.700235 4.654364 0.000000 6.167530 5.228599 7.288600 7.255158 6.928870 2.812128 2.161072 3.869959 3.952441 2.512666 3.389420 1.081576 3.834130 2.133862 3.389354 6.100169 7.505683 8.490247 8.591694 9.102899 7.503550 8.613883 6.276091 4.532688 3.708659 4.626265 4.628738 4.677132 3.856133 3.584022 2.252507 2.327201 4.308405 0.000000 5.814739 4.520927 7.468039 6.726818 6.751640 4.734007 3.414037 5.633663 5.708283 4.892051 3.861098 2.150390 3.366933 1.084527 2.145617 5.580135 6.975684 8.003566 7.791690 8.357794 7.335169 8.156215 6.859914 5.948661 5.372894 6.596289 6.056685 6.647748 5.493110 5.982844 4.615806 4.655103 4.942507 2.446293 0.000000 4.261744 2.594159 6.337305 4.666940 5.087513 5.454436 3.917766 6.103312 6.139527 6.239047 3.403535 3.417242 2.145891 2.171396 1.083175 3.674246 4.942027 5.919619 5.583022 6.302723 5.793455 6.409367 6.097922 5.959057 5.994221 7.179430 6.036748 7.210194 6.029755 7.289422 6.183047 6.186435 4.269246 4.295414 2.503621 0.000000 4.142049 4.299756 5.645254 2.087532 3.557867 8.181049 7.417648 7.982227 8.035726 9.689119 6.024353 8.246478 5.584747 7.917376 6.649293 3.324469 2.514384 1.087519 2.681042 3.857751 4.458933 4.632196 6.062129 6.995590 8.331503 8.717612 7.074278 8.796165 8.382856 10.275920 10.045202 10.066675 5.451818 9.312380 8.791672 6.630953 0.000000 3.007575 4.053913 5.954828 2.111953 3.827380 7.144130 6.549895 6.677452 7.150769 8.652800 5.237033 7.498230 5.069679 7.372558 6.251640 2.789251 3.154540 1.092108 3.949015 5.151938 5.001177 5.613561 5.945056 5.641629 6.962764 7.359529 6.215813 7.827299 7.697207 9.164220 8.940714 9.188535 4.559103 8.515442 8.315386 6.445021 1.775258 0.000000 2.987207 3.911160 6.663734 2.113265 4.373722 7.941916 7.045477 7.614687 8.136595 9.384110 5.707892 7.718488 5.106854 7.274537 6.008008 2.733474 3.268779 1.090625 3.647662 5.023227 5.503340 5.832378 6.844558 6.678784 7.732671 8.445561 7.299327 8.950219 8.564887 10.048536 9.549713 9.837807 5.327690 8.769998 8.072569 5.903894 1.779378 1.777463 0.000000 5.124128 4.023039 5.160142 2.682759 3.371883 8.623269 7.574145 8.844964 8.444730 10.017598 6.219517 8.102044 5.396785 7.472675 6.121318 3.769233 2.152471 2.950934 1.081873 2.172254 3.808627 3.398233 5.968688 8.030424 9.196851 9.707194 7.605698 9.361182 8.484507 10.760026 10.393386 10.143325 5.967500 9.171882 8.176644 5.815018 2.489518 3.969128 3.232549 0.000000 7.200651 5.454807 4.488855 4.596317 3.860490 9.464273 8.521268 9.975830 8.943555 10.771907 7.296751 9.034964 6.620046 8.479462 7.272652 5.625882 3.370241 5.107478 2.156475 1.083942 3.375827 2.142902 5.747469 9.251628 10.515819 10.750807 8.130405 9.808030 8.731986 11.462809 11.329226 10.692859 7.039667 10.032357 9.137731 7.021108 4.463182 5.945873 5.637066 2.508882 0.000000 7.679175 5.596517 2.576486 5.243811 3.367103 8.382158 7.699653 9.102836 7.540015 9.579315 6.688814 8.320919 6.390018 8.065886 7.130332 6.041084 3.807847 6.089467 3.406680 2.165936 2.160008 1.082289 4.010625 8.505824 9.830460 9.733777 6.790799 8.289553 7.162690 10.147234 10.316770 9.377923 6.371818 9.201405 8.789273 7.183486 5.634038 6.646850 6.895426 4.321049 2.508674 0.000000 5.556429 3.656635 2.090192 4.536205 2.670267 4.002590 3.601223 4.899310 3.144871 5.177321 2.973595 4.494747 3.480964 4.838726 4.414632 4.365201 3.897427 5.800095 4.904161 4.917796 2.681161 3.969394 1.090920 4.556292 5.703665 5.500256 2.547109 4.011109 2.827834 5.718160 5.977276 5.071331 2.702428 5.262851 5.769474 5.109285 6.104147 5.894719 6.621818 5.884927 5.919097 4.432621 0.000000 5.743119 4.470897 2.096254 4.535198 2.661226 4.638586 4.633773 5.093027 3.546215 5.948636 3.881831 5.802236 4.578677 6.281912 5.766087 4.678896 3.940455 5.461879 4.996643 5.026945 2.727085 4.064567 1.091585 4.506045 6.029778 5.476210 2.582765 4.086913 3.619495 6.243438 6.803173 6.071500 3.116179 6.563571 7.291943 6.464449 5.636404 5.315593 6.443604 5.990830 6.046969 4.536801 1.786117 0.000000 7.120052 5.381870 2.021755 5.893273 3.737412 4.956614 5.002732 5.832051 3.648702 5.944248 4.602704 5.938393 5.259450 6.453602 6.165063 5.948877 5.069690 6.987527 5.909609 5.597017 3.254803 4.369679 1.088993 5.541313 6.793811 6.147856 3.100550 4.121278 3.211959 6.218526 6.911187 5.759912 4.172287 6.532094 7.335135 6.860451 7.108918 6.980456 7.928662 6.969782 6.504310 4.477774 1.788934 1.787700 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1999,-3.0977,-.8878;.6242,-1.1198,.8635;1.8081,3.1874,-.1273;2.2879,-1.4294,-.5839;2.0881,.9055,-.3551;-3.6847,.7403,-.7005;-2.8467,.0573,.3929;-3.7799,-.204,-1.9196;-3.0042,2.0588,-1.1311;-5.1102,1.0669,-.2252;-1.505,-.2534,.1323;-3.3622,-.2864,1.65;-.7351,-.892,1.093;-2.5688,-.9191,2.6092;-1.2395,-1.2321,2.3399;1.0538,-1.8298,-.2107;2.8344,-.1803,-.1283;3.0602,-2.2148,-1.5565;4.0812,-.1457,.4757;4.576,1.1058,.8613;2.5578,2.0763,.049;3.8141,2.241,.6549;.4628,3.0147,-.6179;-2.7927,-.4393,-2.3257;-4.2644,-1.1463,-1.6463;-4.3685,.2643,-2.7152;-2.0162,1.884,-1.5622;-3.6112,2.5623,-1.8901;-2.891,2.7384,-.2812;-5.6613,1.5535,-1.0349;-5.6633,.166,.0548;-5.1071,1.7488,.6304;-1.0481,-.0092,-.8178;-4.3913,-.066,1.8993;-2.9937,-1.1732,3.5741;-.6053,-1.7259,3.066;4.0442,-1.7638,-1.6617;2.56,-2.2102,-2.5273;3.1655,-3.2453,-1.2152;4.641,-1.0551,.6491;5.5473,1.1811,1.3364;4.148,3.2271,.9503;-.1072,2.37,.0525;.4669,2.5917,-1.6242;.0348,4.0159,-.6338; 0.3394915 0.1705912 0.1402657 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= 646 RedAO= T EigKep= 1.30D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.56D-07 NBFU= 644 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.65589743345 -1357.65589743336 0.000000000100 -1357.65589743 2 1.352861903262e+03 -7.411158695837e+03 2.585270538255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13915 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.89D-14 1.00D-09 XBig12= 3.10D+02 7.25D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.89D-14 1.00D-09 XBig12= 5.40D+01 1.11D+00. 135 vectors produced by pass 2 Test12= 4.89D-14 1.00D-09 XBig12= 4.19D-01 5.90D-02. 135 vectors produced by pass 3 Test12= 4.89D-14 1.00D-09 XBig12= 1.66D-03 4.05D-03. 135 vectors produced by pass 4 Test12= 4.89D-14 1.00D-09 XBig12= 3.38D-06 1.38D-04. 114 vectors produced by pass 5 Test12= 4.89D-14 1.00D-09 XBig12= 5.50D-09 4.62D-06. 45 vectors produced by pass 6 Test12= 4.89D-14 1.00D-09 XBig12= 8.46D-12 2.69D-07. 3 vectors produced by pass 7 Test12= 4.89D-14 1.00D-09 XBig12= 1.42D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 837 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.134 -2.381 358.974 13.756 3.586 309.402 430.953 2.056 399.512 22.315 5.661 351.554 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT132111.100S Tue Dec 6 15:50:38 2022 -88.80556 -19.18363 -19.16447 -14.37547 -14.32061 -10.31938 -10.27604 -10.26199 -10.24073 -10.21405 -10.20381 -10.19772 -10.18678 -10.18504 -10.18460 -10.18452 -10.17708 -10.17511 -10.17388 -10.17022 -10.15153 -10.15068 -10.15016 -7.89350 -5.85752 -5.85228 -5.84836 -1.11361 -1.08516 -0.99545 -0.94106 -0.86769 -0.81846 -0.81673 -0.79034 -0.76654 -0.74724 -0.73724 -0.71841 -0.70502 -0.68167 -0.68011 -0.65503 -0.63191 -0.62418 -0.62339 -0.58140 -0.57055 -0.53810 -0.52940 -0.50667 -0.50535 -0.49565 -0.48719 -0.48551 -0.47528 -0.46269 -0.45645 -0.44888 -0.43677 -0.43575 -0.43486 -0.41991 -0.41711 -0.40776 -0.40621 -0.40161 -0.40092 -0.39259 -0.38316 -0.37934 -0.37149 -0.36692 -0.36062 -0.35639 -0.35262 -0.34239 -0.32970 -0.32671 -0.31801 -0.31006 -0.29735 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2.09619 2.10596 2.11210 2.12947 2.13200 2.14480 2.14907 2.16356 2.18171 2.19160 2.19809 2.21159 2.21794 2.23328 2.24692 2.25528 2.26513 2.27770 2.32201 2.33360 2.34829 2.35784 2.38269 2.40197 2.41927 2.43072 2.44865 2.45212 2.45846 2.47168 2.47554 2.49178 2.49884 2.50872 2.51902 2.52478 2.53053 2.53887 2.53950 2.54840 2.56033 2.56413 2.56652 2.57548 2.57992 2.59396 2.60353 2.61161 2.61700 2.61968 2.63277 2.63951 2.66388 2.67056 2.68063 2.68214 2.69180 2.71601 2.71980 2.72666 2.73210 2.73754 2.75007 2.75160 2.76475 2.76765 2.76962 2.77490 2.78328 2.79111 2.80187 2.81109 2.82012 2.82090 2.82811 2.83647 2.83983 2.87536 2.88114 2.88688 2.88988 2.89713 2.91784 2.91810 2.94371 2.96106 2.96646 2.96993 2.98874 3.01980 3.03429 3.04957 3.05839 3.06144 3.07735 3.08863 3.09885 3.11942 3.12390 3.16106 3.18889 3.20534 3.21833 3.22940 3.23543 3.25326 3.25925 3.27974 3.29648 3.31690 3.35676 3.40174 3.42363 3.43706 3.45507 3.46732 3.51661 3.54644 3.57557 3.59701 3.63488 3.64914 3.70038 3.74059 3.78023 3.78370 3.79186 3.79785 3.80068 3.81547 3.82214 3.83261 3.85341 3.85828 3.87706 3.92006 3.97084 4.00761 4.01192 4.02748 4.03773 4.04631 4.08428 4.14142 4.17318 4.18681 4.21282 4.28531 4.28911 4.43222 4.43889 4.53718 4.83939 4.86472 4.94674 5.03248 5.19779 5.23697 5.39046 5.45851 5.79616 5.84517 8.04305 17.38294 17.44658 17.58019 23.62931 23.66801 23.72308 23.82695 23.90211 23.93203 23.94834 23.96206 23.97521 23.98272 23.98581 23.99277 24.00727 24.07770 24.08893 24.10841 24.15046 24.19716 35.56315 35.70854 49.94452 49.96634 189.22514 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 S O O N N 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 -0.582978 0.214322 -0.217903 0.349708 -0.188505 0.554563 0.387707 -0.617283 -0.602296 -0.510156 -0.375141 -0.406881 -0.068769 -0.291361 -0.198744 0.029318 -0.689513 -0.284463 0.382260 -0.245442 -0.077359 0.021107 -0.261164 0.151482 0.154050 0.149108 0.149536 0.151906 0.154912 0.159378 0.152612 0.153136 0.172736 0.156412 0.160463 0.159802 0.183085 0.207321 0.197116 0.172857 0.176086 0.169161 0.189308 0.178670 0.179839 -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 S O O N N C C C C C C C C C C C C C C C C C C -0.582978 0.214322 -0.217903 0.349708 -0.188505 0.554563 0.387707 -0.162643 -0.145942 -0.045030 -0.202405 -0.250469 -0.068769 -0.130898 -0.038942 0.029318 -0.689513 0.303059 0.555117 -0.069357 -0.077359 0.190268 0.286653 -0.00000 1.21457174e+00 1.45532964e+00 1.80075869e-01 4.05133586e+02 -2.38078596e+00 3.58973568e+02 1.37555035e+01 3.58633631e+00 3.09401847e+02 -10.2212 -0.0012 0.0008 0.0014 3.9854 5.4594 20.3041 28.9993 40.5699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6530 28.3147 40.5605 49.6211 60.8000 61.9728 100.1959 113.5232 119.8408 133.3682 171.0883 193.4297 204.8965 227.9202 235.9661 242.2002 254.4282 269.3579 292.1362 315.2419 319.6433 327.5146 336.0134 339.2851 360.5773 377.3961 405.7742 424.4718 443.3010 467.6115 476.2654 486.6102 497.4324 550.7540 569.7268 613.1352 614.8168 632.5614 660.2042 694.8268 708.9938 716.5589 722.0070 747.7649 786.5810 804.5924 820.0868 837.4743 895.8141 911.0866 916.6697 923.4826 937.2895 948.7001 962.1509 974.7560 993.3101 1004.0965 1006.3164 1016.1823 1029.4446 1047.7878 1055.7492 1098.5429 1102.7360 1122.8392 1135.8880 1141.4226 1143.8248 1169.5566 1178.4506 1191.0295 1195.9936 1216.9061 1221.2091 1227.7932 1232.6452 1269.3377 1284.7231 1304.6544 1314.9610 1336.4963 1347.9292 1393.8192 1401.0431 1402.9023 1428.6866 1442.1969 1449.8288 1455.1933 1473.8788 1476.1056 1477.7227 1480.5855 1481.3083 1485.4564 1488.3622 1492.6705 1497.1888 1500.7797 1501.8748 1510.6937 1520.0259 1606.9765 1619.0458 1632.2184 1642.1946 3015.7843 3018.4809 3025.3714 3044.0929 3047.9134 3079.1693 3080.1356 3086.3778 3087.8991 3091.3856 3102.3704 3114.5982 3124.6413 3149.1929 3155.7932 3172.5224 3184.4109 3197.1574 3203.2382 3206.3956 3206.5515 3211.3867 4.1975 3.9635 3.6131 5.6364 4.8481 4.2577 5.5334 2.5126 2.7538 3.3686 1.4418 4.1978 1.9456 2.2691 4.4012 1.1852 2.8634 2.5205 1.1655 5.0282 3.2065 2.6795 2.3661 1.7839 1.6712 5.1400 2.4372 3.8031 5.1218 3.4333 3.6835 5.6914 3.6295 2.8664 6.2208 5.9405 6.1646 5.7730 6.8839 5.1030 6.1545 1.9287 5.8262 1.8133 4.6341 1.6570 2.6114 3.2543 1.4481 1.5093 3.5818 1.4828 1.6824 1.8004 3.8348 1.2044 1.3254 3.6608 1.5992 6.1417 5.8800 1.4184 1.3889 1.5413 1.7087 3.1518 1.5754 1.6312 1.6230 1.2487 1.2706 2.3645 1.2482 1.9996 2.6638 2.3691 2.5876 3.0711 3.2063 5.6428 2.6822 6.5966 1.9213 3.6597 1.2111 1.2277 1.2129 1.7481 2.0608 2.7241 1.0463 1.0481 1.0504 1.0617 1.1927 1.1408 1.1823 1.4853 1.0736 1.1799 1.1183 1.0600 2.2053 6.6462 5.8161 6.3761 6.2569 1.0351 1.0354 1.0366 1.0292 1.0351 1.1024 1.1024 1.1019 1.1023 1.1018 1.1002 1.1047 1.1079 1.1067 1.1029 1.0888 1.0897 1.0940 1.0904 1.0935 1.0930 1.0974 0.0009 0.0019 0.0035 0.0082 0.0106 0.0096 0.0327 0.0191 0.0233 0.0353 0.0249 0.0925 0.0481 0.0694 0.1444 0.0410 0.1092 0.1077 0.0586 0.2944 0.1930 0.1693 0.1574 0.1210 0.1280 0.4313 0.2364 0.4037 0.5930 0.4423 0.4923 0.7940 0.5291 0.5123 1.1897 1.3158 1.3729 1.3610 1.7678 1.4515 1.8228 0.5835 1.7895 0.5974 1.6893 0.6320 1.0348 1.3448 0.6847 0.7382 1.7733 0.7451 0.8708 0.9547 2.0916 0.6743 0.7705 2.1746 0.9542 3.7366 3.6714 0.9175 0.9121 1.0959 1.2242 2.3412 1.1976 1.2521 1.2511 1.0063 1.0397 1.9762 1.0520 1.7446 2.3406 2.1042 2.3164 2.9154 3.1179 5.6590 2.7325 6.9423 2.0567 4.1889 1.4007 1.4237 1.4586 2.1422 2.5523 3.3988 1.3392 1.3455 1.3515 1.3713 1.5420 1.4832 1.5431 1.9498 1.4178 1.5658 1.4862 1.4253 3.0020 10.1121 8.9825 10.0084 9.9416 5.5465 5.5585 5.5898 5.6192 5.6657 6.1582 6.1618 6.1842 6.1926 6.2039 6.2387 6.3138 6.3732 6.4667 6.4717 6.4566 6.5105 6.5884 6.5922 6.6240 6.6215 6.6679 0.6828 1.2295 0.3102 3.4987 0.2780 1.4917 4.0374 3.6554 10.7587 0.6025 0.6578 3.5666 0.3319 1.1618 2.8642 0.9845 4.9422 2.9200 1.0893 4.9290 2.3662 1.3037 0.0608 0.9024 0.6849 1.7195 0.1443 7.2033 3.2915 5.2662 0.4900 11.7113 7.7107 0.8751 6.8419 9.8920 4.8984 10.2617 13.1804 2.5027 1.3560 57.2682 12.4736 40.1331 57.0669 36.7636 67.0759 17.0355 1.0461 7.8330 43.9521 8.0741 5.2387 2.5482 32.9365 0.6388 0.0933 13.8402 4.2619 8.6316 151.3083 1.2356 0.0819 35.5439 11.9418 71.7134 219.9774 23.1352 181.1301 124.0183 1.6827 297.2860 15.8866 226.4797 8.6243 5.8552 91.0265 559.4159 49.1504 75.3436 11.9065 109.0207 0.2291 1001.3449 19.7569 1.6764 1.4253 261.0124 86.5670 51.9340 15.8121 1.3863 18.6043 4.0781 55.5178 11.1399 8.3548 117.6231 5.5112 267.5647 88.0913 15.4592 47.7830 182.0205 82.4821 307.6543 66.7155 47.1819 42.0226 37.6065 51.8293 25.4609 15.7078 17.1396 103.0294 75.2929 49.5492 53.7724 16.6413 24.5295 23.1726 13.3484 11.1916 8.5185 5.0015 3.4324 3.2916 8.9364 0.5050 -0.00 -0.03 -0.02 0.01 -0.05 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Gaussian 16 6-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7495,1.5932,-.8964;-1.1598,.4653,.9366;1.5015,-3.2089,.3427;-2.5621,-.9539,-.0526;-.5319,-2.1282,.1559;2.6059,2.3935,-1.6274;1.7212,2.3749,-.3699;1.7334,2.7674,-2.8464;3.2205,.9941,-1.8528;3.7532,3.4116,-1.5193;.664,1.458,-.291;1.9105,3.2451,.7123;-.1637,1.4382,.8217;1.0739,3.2032,1.8294;.0208,2.2955,1.8969;-2.1253,.3227,-.0069;-1.8064,-2.0207,.5453;-3.7715,-1.2975,-.813;-2.4132,-2.8848,1.4429;-1.6353,-3.9274,1.9599;.1978,-3.0998,.6834;-.3092,-4.0476,1.5873;2.0688,-2.1626,-.4721;.921,2.0514,-2.9958;1.2884,3.7588,-2.7182;2.3418,2.7814,-3.7565;2.4533,.2364,-2.0253;3.8729,1.0093,-2.7315;3.8191,.6844,-.9909;4.353,3.3826,-2.4335;3.382,4.4336,-1.4012;4.4177,3.1875,-.6795;.4698,.7572,-1.0922;2.7137,3.9694,.6992;1.2438,3.8881,2.653;-.6439,2.2464,2.7508;-3.9874,-2.3525,-.6611;-3.6119,-1.1157,-1.878;-4.6174,-.6991,-.4727;-3.4453,-2.7473,1.7364;-2.0684,-4.6281,2.6645;.3347,-4.8275,1.9727;1.967,-1.1963,.0238;1.5888,-2.1288,-1.4518;3.1207,-2.4235,-.5788; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CON #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 pyributicarb CONF62 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 32 16 16 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 13.6000000 5.6000000 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 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 669 A 646 A 646 1018 669 88 88 2115.4232992019 45 45 45 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 -0.0513474552 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.675669 0.000000 6.532004 4.575501 0.000000 2.689820 2.226904 4.664112 0.000000 4.458116 2.780330 2.310266 2.354628 0.000000 5.464026 4.946920 6.040428 6.355548 5.785454 0.000000 4.569018 3.695088 5.633359 5.434012 5.062727 1.537600 0.000000 5.027647 5.289640 6.777876 6.332778 6.173517 1.545038 2.507371 0.000000 6.075743 5.219829 5.043737 6.361847 5.278597 1.544916 2.520572 2.518649 0.000000 6.780891 6.232957 7.236595 7.816159 7.201289 1.537757 2.554387 2.501196 2.497941 0.000000 3.469466 2.412164 4.783621 4.035101 3.806728 2.536144 1.401634 3.063990 3.031503 3.855984 0.000000 5.199307 4.147779 6.477445 6.182294 5.928498 2.585153 1.401521 3.594959 3.655488 2.898867 2.398705 0.000000 3.108510 1.397150 4.959645 3.498474 3.646720 3.818525 2.418716 4.338228 4.336191 4.971591 1.386902 2.752965 0.000000 4.963953 3.644503 6.596056 5.834708 5.814033 3.866839 2.437689 4.742143 4.800696 4.293768 2.776614 1.396315 2.379498 0.000000 3.996331 2.380275 5.908196 4.585933 4.786026 4.371845 2.834834 5.064983 5.098208 5.181427 2.429369 2.424030 1.387432 1.391893 0.000000 1.671863 1.357451 5.074242 1.350049 2.927890 5.412767 4.374803 5.378467 5.695158 6.810694 3.024865 5.034407 2.403972 4.680184 3.481716 0.000000 4.003561 2.598374 3.520650 1.437553 1.336972 6.608582 5.709894 6.852642 6.333120 8.042501 4.347839 6.447596 3.839171 6.101964 4.878050 2.428610 0.000000 3.067221 3.604120 5.726587 1.469357 3.481996 7.413378 6.622181 7.138753 7.431043 8.904874 5.247819 7.432853 4.813876 7.121571 5.885176 2.446417 2.495929 0.000000 5.063421 3.612585 4.079253 2.446822 2.401643 7.904281 6.931385 8.218191 7.592409 9.297534 5.597816 7.536803 4.912728 7.026569 5.741631 3.531703 1.385852 3.074657 0.000000 6.314908 4.535407 3.601643 3.708240 2.776550 8.414910 7.510950 8.903349 7.895358 9.746988 6.273510 8.097804 5.679073 7.629063 6.439882 4.708753 2.380389 4.378243 1.399815 0.000000 5.762608 3.823296 1.351912 3.572636 1.324648 6.427665 5.779540 7.017251 5.685824 7.739002 4.684116 6.572048 4.554544 6.465969 5.532969 4.193695 2.280436 4.609044 2.727679 2.382198 0.000000 6.628964 4.638290 2.351931 4.163602 2.404674 7.766588 7.014455 8.382983 7.050645 9.044081 5.898093 7.673090 5.540943 7.385520 6.359278 4.993928 2.726841 5.031091 2.408210 1.382675 1.404434 0.000000 6.123997 4.394825 1.442276 4.804397 2.675655 4.730887 4.552001 5.482283 3.632831 5.916643 3.887892 5.538153 4.429929 5.922747 5.448095 4.897322 4.009013 5.913907 4.927135 4.769680 2.390418 3.667334 0.000000 4.253297 4.723262 6.257254 5.461383 5.432684 2.197391 2.764120 1.093096 2.777070 3.471553 2.781108 4.019245 4.015765 4.963192 4.980858 4.604557 6.046504 6.164426 7.428680 8.175665 6.371453 7.727689 5.044337 0.000000 4.930881 5.495256 7.613326 6.643896 6.799350 2.188583 2.759862 1.094184 3.482192 2.762816 3.402186 3.524116 4.474883 4.586477 5.004714 5.550761 7.323279 7.402636 8.669121 9.461053 7.733126 9.057051 6.381049 1.768390 0.000000 5.959274 6.296787 7.307005 7.191586 6.904288 2.180201 3.466829 1.094828 2.755154 2.719238 4.071351 4.513416 5.388978 5.743494 6.130538 6.329187 7.666294 7.916682 9.041483 9.669709 7.674513 9.067499 5.941853 1.769160 1.772800 0.000000 5.494006 4.677482 4.287544 5.519222 4.388643 2.198702 2.801611 2.756495 1.091963 3.468113 2.775155 4.103741 4.049430 5.055981 5.053715 5.004389 5.463202 6.524591 6.741817 7.066559 4.853316 6.247825 2.883730 2.565901 3.774121 3.079992 0.000000 6.896733 6.251295 5.733004 7.241526 6.130546 2.177180 3.474424 2.771566 1.094591 2.693493 4.056429 4.550768 5.394750 5.783593 6.157543 6.623649 7.223044 8.212131 8.491430 8.759119 6.484854 7.855925 4.292019 3.141523 3.773481 2.556364 1.763957 0.000000 6.631871 5.343443 4.723007 6.654592 5.306285 2.190391 2.764886 3.483107 1.094073 2.778774 3.323099 3.619503 4.440300 4.672798 5.036106 6.036091 6.428288 7.847082 7.583088 7.728319 5.498824 6.788379 3.382025 3.779848 4.340500 3.772042 1.770875 1.771520 0.000000 7.483975 7.089301 7.699709 8.502464 7.806157 2.163424 3.492814 2.722367 2.706476 1.093727 4.680037 3.985028 5.897190 5.381176 6.221062 7.564306 8.718148 9.515082 10.004362 10.421076 8.306776 9.649435 6.309879 3.723772 3.100644 2.481252 3.697839 2.439637 3.105905 0.000000 6.776265 6.468359 8.061263 8.134830 7.797429 2.194416 2.838956 2.753629 3.472768 1.093654 4.180154 2.836317 5.146350 4.156711 5.171677 7.012346 8.506770 9.184975 9.758637 10.313921 8.440170 9.720436 6.789525 3.778056 2.563745 3.059221 4.343702 3.706218 3.796822 1.764322 0.000000 7.345623 6.413311 7.103734 8.140147 7.311192 2.193533 2.833230 3.475268 2.760653 1.094081 4.151180 2.868173 5.128607 4.180455 5.173619 7.174273 8.207610 9.337927 9.382892 9.707151 7.693891 8.934771 5.846774 4.345443 3.778233 3.733910 3.791978 3.041753 2.592532 1.765978 1.773733 0.000000 3.331867 2.618513 4.341990 3.633288 3.299501 2.743521 2.169079 2.952067 2.863715 4.243774 1.082118 3.394367 2.127983 3.857984 3.391609 2.846209 3.946991 4.721050 5.291695 5.974340 4.254800 5.556330 3.386280 2.345736 3.510520 3.834067 2.252967 3.785766 3.351623 4.875558 4.700235 4.654364 0.000000 6.167530 5.228599 7.288600 7.255158 6.928870 2.812128 2.161072 3.869959 3.952441 2.512666 3.389420 1.081576 3.834130 2.133862 3.389354 6.100169 7.505683 8.490247 8.591694 9.102899 7.503550 8.613883 6.276091 4.532688 3.708659 4.626265 4.628738 4.677132 3.856133 3.584022 2.252507 2.327201 4.308405 0.000000 5.814739 4.520927 7.468039 6.726818 6.751640 4.734007 3.414037 5.633663 5.708283 4.892051 3.861098 2.150390 3.366933 1.084527 2.145617 5.580135 6.975684 8.003566 7.791690 8.357794 7.335169 8.156215 6.859914 5.948661 5.372894 6.596289 6.056685 6.647748 5.493110 5.982844 4.615806 4.655103 4.942507 2.446293 0.000000 4.261744 2.594159 6.337305 4.666940 5.087513 5.454436 3.917766 6.103312 6.139527 6.239047 3.403535 3.417242 2.145891 2.171396 1.083175 3.674246 4.942027 5.919619 5.583022 6.302723 5.793455 6.409367 6.097922 5.959057 5.994221 7.179430 6.036748 7.210194 6.029755 7.289422 6.183047 6.186435 4.269246 4.295414 2.503621 0.000000 4.142049 4.299756 5.645254 2.087532 3.557867 8.181049 7.417648 7.982227 8.035726 9.689119 6.024353 8.246478 5.584747 7.917376 6.649293 3.324469 2.514384 1.087519 2.681042 3.857751 4.458933 4.632196 6.062129 6.995590 8.331503 8.717612 7.074278 8.796165 8.382856 10.275920 10.045202 10.066675 5.451818 9.312380 8.791672 6.630953 0.000000 3.007575 4.053913 5.954828 2.111953 3.827380 7.144130 6.549895 6.677452 7.150769 8.652800 5.237033 7.498230 5.069679 7.372558 6.251640 2.789251 3.154540 1.092108 3.949015 5.151938 5.001177 5.613561 5.945056 5.641629 6.962764 7.359529 6.215813 7.827299 7.697207 9.164220 8.940714 9.188535 4.559103 8.515442 8.315386 6.445021 1.775258 0.000000 2.987207 3.911160 6.663734 2.113265 4.373722 7.941916 7.045477 7.614687 8.136595 9.384110 5.707892 7.718488 5.106854 7.274537 6.008008 2.733474 3.268779 1.090625 3.647662 5.023227 5.503340 5.832378 6.844558 6.678784 7.732671 8.445561 7.299327 8.950219 8.564887 10.048536 9.549713 9.837807 5.327690 8.769998 8.072569 5.903894 1.779378 1.777463 0.000000 5.124128 4.023039 5.160142 2.682759 3.371883 8.623269 7.574145 8.844964 8.444730 10.017598 6.219517 8.102044 5.396785 7.472675 6.121318 3.769233 2.152471 2.950934 1.081873 2.172254 3.808627 3.398233 5.968688 8.030424 9.196851 9.707194 7.605698 9.361182 8.484507 10.760026 10.393386 10.143325 5.967500 9.171882 8.176644 5.815018 2.489518 3.969128 3.232549 0.000000 7.200651 5.454807 4.488855 4.596317 3.860490 9.464273 8.521268 9.975830 8.943555 10.771907 7.296751 9.034964 6.620046 8.479462 7.272652 5.625882 3.370241 5.107478 2.156475 1.083942 3.375827 2.142902 5.747469 9.251628 10.515819 10.750807 8.130405 9.808030 8.731986 11.462809 11.329226 10.692859 7.039667 10.032357 9.137731 7.021108 4.463182 5.945873 5.637066 2.508882 0.000000 7.679175 5.596517 2.576486 5.243811 3.367103 8.382158 7.699653 9.102836 7.540015 9.579315 6.688814 8.320919 6.390018 8.065886 7.130332 6.041084 3.807847 6.089467 3.406680 2.165936 2.160008 1.082289 4.010625 8.505824 9.830460 9.733777 6.790799 8.289553 7.162690 10.147234 10.316770 9.377923 6.371818 9.201405 8.789273 7.183486 5.634038 6.646850 6.895426 4.321049 2.508674 0.000000 5.556429 3.656635 2.090192 4.536205 2.670267 4.002590 3.601223 4.899310 3.144871 5.177321 2.973595 4.494747 3.480964 4.838726 4.414632 4.365201 3.897427 5.800095 4.904161 4.917796 2.681161 3.969394 1.090920 4.556292 5.703665 5.500256 2.547109 4.011109 2.827834 5.718160 5.977276 5.071331 2.702428 5.262851 5.769474 5.109285 6.104147 5.894719 6.621818 5.884927 5.919097 4.432621 0.000000 5.743119 4.470897 2.096254 4.535198 2.661226 4.638586 4.633773 5.093027 3.546215 5.948636 3.881831 5.802236 4.578677 6.281912 5.766087 4.678896 3.940455 5.461879 4.996643 5.026945 2.727085 4.064567 1.091585 4.506045 6.029778 5.476210 2.582765 4.086913 3.619495 6.243438 6.803173 6.071500 3.116179 6.563571 7.291943 6.464449 5.636404 5.315593 6.443604 5.990830 6.046969 4.536801 1.786117 0.000000 7.120052 5.381870 2.021755 5.893273 3.737412 4.956614 5.002732 5.832051 3.648702 5.944248 4.602704 5.938393 5.259450 6.453602 6.165063 5.948877 5.069690 6.987527 5.909609 5.597017 3.254803 4.369679 1.088993 5.541313 6.793811 6.147856 3.100550 4.121278 3.211959 6.218526 6.911187 5.759912 4.172287 6.532094 7.335135 6.860451 7.108918 6.980456 7.928662 6.969782 6.504310 4.477774 1.788934 1.787700 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1999,-3.0977,-.8878;.6242,-1.1198,.8635;1.8081,3.1874,-.1273;2.2879,-1.4294,-.5839;2.0881,.9055,-.3551;-3.6847,.7403,-.7005;-2.8467,.0573,.3929;-3.7799,-.204,-1.9196;-3.0042,2.0588,-1.1311;-5.1102,1.0669,-.2252;-1.505,-.2534,.1323;-3.3622,-.2864,1.65;-.7351,-.892,1.093;-2.5688,-.9191,2.6092;-1.2395,-1.2321,2.3399;1.0538,-1.8298,-.2107;2.8344,-.1803,-.1283;3.0602,-2.2148,-1.5565;4.0812,-.1457,.4757;4.576,1.1058,.8613;2.5578,2.0763,.049;3.8141,2.241,.6549;.4628,3.0147,-.6179;-2.7927,-.4393,-2.3257;-4.2644,-1.1463,-1.6463;-4.3685,.2643,-2.7152;-2.0162,1.884,-1.5622;-3.6112,2.5623,-1.8901;-2.891,2.7384,-.2812;-5.6613,1.5535,-1.0349;-5.6633,.166,.0548;-5.1071,1.7488,.6304;-1.0481,-.0092,-.8178;-4.3913,-.066,1.8993;-2.9937,-1.1732,3.5741;-.6053,-1.7259,3.066;4.0442,-1.7638,-1.6617;2.56,-2.2102,-2.5273;3.1655,-3.2453,-1.2152;4.641,-1.0551,.6491;5.5473,1.1811,1.3364;4.148,3.2271,.9503;-.1072,2.37,.0525;.4669,2.5917,-1.6242;.0348,4.0159,-.6338; 0.3394915 0.1705912 0.1402657 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= 646 RedAO= T EigKep= 1.30D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.56D-07 NBFU= 644 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.65589743335 -1357.65589743 1 1.352861903325e+03 -7.411158695683e+03 2.585270538039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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. PT1044.500S Tue Dec 6 15:51:47 2022 -88.80556 -19.18363 -19.16447 -14.37547 -14.32061 -10.31938 -10.27604 -10.26199 -10.24073 -10.21405 -10.20381 -10.19772 -10.18678 -10.18504 -10.18460 -10.18452 -10.17708 -10.17511 -10.17388 -10.17022 -10.15153 -10.15068 -10.15016 -7.89350 -5.85752 -5.85228 -5.84836 -1.11361 -1.08516 -0.99545 -0.94106 -0.86769 -0.81846 -0.81673 -0.79034 -0.76654 -0.74724 -0.73724 -0.71841 -0.70502 -0.68167 -0.68011 -0.65503 -0.63191 -0.62418 -0.62339 -0.58140 -0.57055 -0.53810 -0.52940 -0.50667 -0.50535 -0.49565 -0.48719 -0.48551 -0.47528 -0.46269 -0.45645 -0.44888 -0.43677 -0.43575 -0.43486 -0.41991 -0.41711 -0.40776 -0.40621 -0.40161 -0.40092 -0.39259 -0.38316 -0.37934 -0.37149 -0.36692 -0.36062 -0.35639 -0.35262 -0.34239 -0.32970 -0.32671 -0.31801 -0.31006 -0.29735 -0.28907 -0.26293 -0.24999 -0.24280 -0.23292 -0.22791 -0.05178 -0.02719 -0.01791 -0.01253 -0.00861 0.00194 0.01108 0.01781 0.02116 0.02587 0.03176 0.03457 0.03539 0.04105 0.04512 0.04641 0.04754 0.05135 0.05668 0.06172 0.06244 0.06827 0.07123 0.07191 0.07734 0.08033 0.08264 0.08354 0.08833 0.09500 0.09867 0.10042 0.10396 0.10742 0.11086 0.11131 0.11505 0.11557 0.12270 0.12497 0.12817 0.12897 0.13350 0.13694 0.13868 0.14299 0.14553 0.14798 0.14898 0.15194 0.15756 0.16012 0.16170 0.16334 0.16618 0.16894 0.17153 0.17279 0.17833 0.18093 0.18292 0.18635 0.19109 0.19279 0.19373 0.19739 0.20015 0.20074 0.20272 0.20413 0.20826 0.21292 0.21352 0.21709 0.21905 0.22224 0.22279 0.22668 0.22898 0.23066 0.23510 0.23842 0.23889 0.24069 0.24148 0.24566 0.24905 0.25017 0.25045 0.25478 0.25741 0.26071 0.26214 0.26568 0.27301 0.27488 0.27561 0.27946 0.28130 0.28218 0.28488 0.28705 0.29513 0.29765 0.30194 0.30384 0.30643 0.31025 0.31375 0.31820 0.31854 0.32521 0.32862 0.32934 0.33430 0.33529 0.34412 0.34946 0.35414 0.35498 0.35949 0.36318 0.37102 0.37337 0.37657 0.38132 0.38536 0.39208 0.39295 0.39494 0.40412 0.40933 0.41357 0.41646 0.42687 0.43056 0.43662 0.44053 0.44801 0.44894 0.45584 0.46493 0.47287 0.48224 0.48661 0.49159 0.49423 0.50275 0.51111 0.51916 0.52658 0.52916 0.53864 0.54254 0.54827 0.55091 0.56179 0.56350 0.56985 0.57578 0.57770 0.58148 0.59052 0.59663 0.60249 0.60301 0.60857 0.61790 0.62404 0.63195 0.63887 0.64320 0.64843 0.65689 0.66367 0.66429 0.66679 0.66747 0.67571 0.67925 0.68340 0.68740 0.69093 0.69935 0.70077 0.70431 0.70708 0.71116 0.71532 0.71945 0.72316 0.72480 0.73022 0.73158 0.73629 0.74098 0.74740 0.75143 0.75537 0.75903 0.76822 0.76893 0.77580 0.78455 0.78780 0.79380 0.79417 0.79642 0.81232 0.82072 0.83073 0.83391 0.83996 0.84558 0.84895 0.85549 0.85897 0.86736 0.87224 0.88372 0.88658 0.89879 0.90470 0.91063 0.91531 0.92900 0.93762 0.94221 0.95423 0.95897 0.96574 0.97240 0.98033 0.98399 0.99533 0.99879 1.00959 1.02226 1.02963 1.03554 1.03755 1.04978 1.05047 1.06407 1.07059 1.07636 1.08214 1.08396 1.09896 1.10309 1.10636 1.11255 1.12496 1.13312 1.14485 1.15008 1.16160 1.16951 1.17762 1.18178 1.20252 1.21604 1.23874 1.25220 1.26595 1.27193 1.27347 1.29560 1.31263 1.32180 1.32803 1.35720 1.36712 1.39008 1.39666 1.40505 1.42032 1.42277 1.44856 1.45378 1.46144 1.46875 1.47111 1.47504 1.48095 1.48562 1.49522 1.50485 1.51267 1.52267 1.52491 1.53761 1.54089 1.54253 1.55026 1.55240 1.55569 1.57000 1.57550 1.57795 1.58825 1.58902 1.59372 1.59621 1.60720 1.61267 1.62503 1.63092 1.63337 1.64467 1.65026 1.66142 1.66877 1.67138 1.68219 1.68929 1.69199 1.69844 1.70526 1.70873 1.72239 1.73104 1.73545 1.74042 1.75238 1.75797 1.76142 1.76613 1.77200 1.77964 1.78679 1.79412 1.79610 1.80557 1.80920 1.81734 1.82395 1.83069 1.84849 1.85751 1.86146 1.86350 1.89724 1.90024 1.91111 1.91917 1.93076 1.93711 1.93769 1.94775 1.95946 1.96474 1.96716 1.97550 1.98191 1.98671 1.99508 2.00625 2.00878 2.02652 2.02984 2.03352 2.05122 2.05895 2.06326 2.07307 2.08256 2.09619 2.10596 2.11210 2.12947 2.13200 2.14480 2.14907 2.16356 2.18171 2.19160 2.19809 2.21159 2.21794 2.23328 2.24692 2.25528 2.26513 2.27770 2.32201 2.33360 2.34829 2.35784 2.38269 2.40197 2.41927 2.43072 2.44865 2.45212 2.45846 2.47168 2.47554 2.49178 2.49884 2.50872 2.51902 2.52478 2.53053 2.53887 2.53950 2.54840 2.56033 2.56413 2.56652 2.57548 2.57992 2.59396 2.60353 2.61161 2.61700 2.61968 2.63277 2.63951 2.66388 2.67056 2.68063 2.68214 2.69180 2.71601 2.71980 2.72666 2.73210 2.73754 2.75007 2.75160 2.76475 2.76765 2.76962 2.77490 2.78328 2.79111 2.80187 2.81109 2.82012 2.82090 2.82811 2.83647 2.83983 2.87536 2.88114 2.88688 2.88988 2.89713 2.91784 2.91810 2.94371 2.96106 2.96646 2.96993 2.98874 3.01980 3.03429 3.04957 3.05839 3.06144 3.07735 3.08863 3.09885 3.11942 3.12390 3.16106 3.18889 3.20534 3.21833 3.22940 3.23543 3.25326 3.25925 3.27974 3.29648 3.31690 3.35676 3.40174 3.42363 3.43706 3.45507 3.46732 3.51661 3.54644 3.57557 3.59701 3.63488 3.64914 3.70038 3.74059 3.78023 3.78370 3.79186 3.79785 3.80068 3.81547 3.82214 3.83261 3.85341 3.85828 3.87706 3.92006 3.97084 4.00761 4.01192 4.02748 4.03773 4.04631 4.08428 4.14142 4.17318 4.18681 4.21282 4.28531 4.28911 4.43222 4.43889 4.53718 4.83939 4.86472 4.94674 5.03248 5.19779 5.23697 5.39046 5.45851 5.79616 5.84517 8.04305 17.38294 17.44658 17.58019 23.62931 23.66801 23.72308 23.82695 23.90211 23.93203 23.94834 23.96206 23.97521 23.98272 23.98581 23.99277 24.00727 24.07770 24.08893 24.10841 24.15046 24.19716 35.56315 35.70854 49.94452 49.96634 189.22514 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 S O O N N 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 -0.582978 0.214322 -0.217903 0.349708 -0.188505 0.554563 0.387707 -0.617283 -0.602296 -0.510156 -0.375141 -0.406881 -0.068769 -0.291361 -0.198744 0.029318 -0.689513 -0.284463 0.382260 -0.245442 -0.077359 0.021107 -0.261164 0.151482 0.154050 0.149108 0.149536 0.151906 0.154912 0.159378 0.152612 0.153136 0.172736 0.156412 0.160463 0.159802 0.183085 0.207321 0.197116 0.172857 0.176086 0.169161 0.189308 0.178670 0.179839 -0.00000 3.0871 3.6991 0.4577 4.8397 -111.6082 -158.5759 -141.2542 -9.8894 0.3748 -4.3417 25.5379 -21.4298 -4.1081 -9.8894 0.3748 -4.3417 120.1477 62.5322 11.7748 19.1667 -2.8811 20.7900 -0.1637 -2.0159 7.7083 23.0792 -6411.5236 -3168.4081 -1318.3265 -20.7526 95.6626 -56.3659 -30.6357 -61.1273 -59.0609 -1621.1349 -1346.1600 -722.6784 56.2687 21.7084 1.0620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-12-06T00:00:00.000 0 Wavefunction pyributicarb CONF62 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.6558974 RMSD=2.446e-09 Dipole=0.5008238,-1.7671966,0.5017847 Quadrupole=1.910519,-0.2138445,-1.6966745,17.7761825,-7.4331439,-1.3645722 PG=C01 [X(C18H22N2O2S1)] 0 -2.7495315987 1.5932326806 -0.8964224018 0 -1.1597947021 0.4653378515 0.9365512665 0 1.5015295846 -3.2088760606 0.3426503784 0 -2.5620732393 -0.9539163738 -0.0526075852 0 -0.531857346 -2.1282264481 0.1559392732 0 2.6059263777 2.393450073 -1.6273810626 0 1.7212297974 2.3749128576 -0.3699302104 0 1.7333546766 2.7674170288 -2.8463594823 0 3.2204826177 0.9940604633 -1.8527557342 0 3.75322821 3.4116428496 -1.5193073704 0 0.6640191697 1.458045308 -0.290953623 0 1.9105323061 3.2450647162 0.7123183501 0 -0.1636533359 1.4382446402 0.8217298667 0 1.07388828 3.20318498 1.8294428203 0 0.0208044301 2.2955339751 1.8969039061 0 -2.1252704346 0.3227005333 -0.0069439193 0 -1.8063642059 -2.0206992382 0.5452533411 0 -3.7715122751 -1.297518324 -0.8130051024 0 -2.4131645628 -2.8848098994 1.4428563893 0 -1.6353250319 -3.927434345 1.9599465954 0 0.1978268596 -3.0998246494 0.683433625 0 -0.3092457537 -4.0476229343 1.5873090411 0 2.0688303193 -2.1626476103 -0.4720498019 0 0.9210334632 2.0514215022 -2.9958397778 0 1.2884169917 3.7588014512 -2.7181980688 0 2.3417690816 2.7814166241 -3.7564607064 0 2.4532510051 0.2364455809 -2.0252635161 0 3.8728777646 1.0093396046 -2.7315489145 0 3.8190862363 0.6843630178 -0.9909227578 0 4.3529600261 3.3826294794 -2.4334841198 0 3.3819862737 4.4335580107 -1.401209564 0 4.4177066198 3.1875400213 -0.6795094571 0 0.4697857282 0.7571705164 -1.0922201117 0 2.713654413 3.969377493 0.6991853975 0 1.2437762342 3.8881420948 2.652953703 0 -0.6438527091 2.246373043 2.7507667159 0 -3.987375315 -2.3525146325 -0.6610703025 0 -3.6119224363 -1.1157028374 -1.8779813226 0 -4.6174265223 -0.6991113512 -0.4727094911 0 -3.4453322709 -2.7473497461 1.7364272613 0 -2.0684389669 -4.6281493562 2.6644611749 0 0.3347082379 -4.8274825257 1.9726561466 0 1.9670083326 -1.1962750543 0.0237956924 0 1.5887974475 -2.1288402865 -1.4518373661 0 3.1207108765 -2.4235419335 -0.5787597258 Gaussian 16 6-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7495,1.5932,-.8964;-1.1598,.4653,.9366;1.5015,-3.2089,.3427;-2.5621,-.9539,-.0526;-.5319,-2.1282,.1559;2.6059,2.3935,-1.6274;1.7212,2.3749,-.3699;1.7334,2.7674,-2.8464;3.2205,.9941,-1.8528;3.7532,3.4116,-1.5193;.664,1.458,-.291;1.9105,3.2451,.7123;-.1637,1.4382,.8217;1.0739,3.2032,1.8294;.0208,2.2955,1.8969;-2.1253,.3227,-.0069;-1.8064,-2.0207,.5453;-3.7715,-1.2975,-.813;-2.4132,-2.8848,1.4429;-1.6353,-3.9274,1.9599;.1978,-3.0998,.6834;-.3092,-4.0476,1.5873;2.0688,-2.1626,-.4721;.921,2.0514,-2.9958;1.2884,3.7588,-2.7182;2.3418,2.7814,-3.7565;2.4533,.2364,-2.0253;3.8729,1.0093,-2.7315;3.8191,.6844,-.9909;4.353,3.3826,-2.4335;3.382,4.4336,-1.4012;4.4177,3.1875,-.6795;.4698,.7572,-1.0922;2.7137,3.9694,.6992;1.2438,3.8881,2.653;-.6439,2.2464,2.7508;-3.9874,-2.3525,-.6611;-3.6119,-1.1157,-1.878;-4.6174,-.6991,-.4727;-3.4453,-2.7473,1.7364;-2.0684,-4.6281,2.6645;.3347,-4.8275,1.9727;1.967,-1.1963,.0238;1.5888,-2.1288,-1.4518;3.1207,-2.4235,-.5788; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CON #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 pyributicarb CONF62 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 32 16 16 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 13.6000000 5.6000000 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 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 669 A 646 A 646 1018 669 88 88 2115.4232992019 45 45 45 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 -0.0513474552 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.675669 0.000000 6.532004 4.575501 0.000000 2.689820 2.226904 4.664112 0.000000 4.458116 2.780330 2.310266 2.354628 0.000000 5.464026 4.946920 6.040428 6.355548 5.785454 0.000000 4.569018 3.695088 5.633359 5.434012 5.062727 1.537600 0.000000 5.027647 5.289640 6.777876 6.332778 6.173517 1.545038 2.507371 0.000000 6.075743 5.219829 5.043737 6.361847 5.278597 1.544916 2.520572 2.518649 0.000000 6.780891 6.232957 7.236595 7.816159 7.201289 1.537757 2.554387 2.501196 2.497941 0.000000 3.469466 2.412164 4.783621 4.035101 3.806728 2.536144 1.401634 3.063990 3.031503 3.855984 0.000000 5.199307 4.147779 6.477445 6.182294 5.928498 2.585153 1.401521 3.594959 3.655488 2.898867 2.398705 0.000000 3.108510 1.397150 4.959645 3.498474 3.646720 3.818525 2.418716 4.338228 4.336191 4.971591 1.386902 2.752965 0.000000 4.963953 3.644503 6.596056 5.834708 5.814033 3.866839 2.437689 4.742143 4.800696 4.293768 2.776614 1.396315 2.379498 0.000000 3.996331 2.380275 5.908196 4.585933 4.786026 4.371845 2.834834 5.064983 5.098208 5.181427 2.429369 2.424030 1.387432 1.391893 0.000000 1.671863 1.357451 5.074242 1.350049 2.927890 5.412767 4.374803 5.378467 5.695158 6.810694 3.024865 5.034407 2.403972 4.680184 3.481716 0.000000 4.003561 2.598374 3.520650 1.437553 1.336972 6.608582 5.709894 6.852642 6.333120 8.042501 4.347839 6.447596 3.839171 6.101964 4.878050 2.428610 0.000000 3.067221 3.604120 5.726587 1.469357 3.481996 7.413378 6.622181 7.138753 7.431043 8.904874 5.247819 7.432853 4.813876 7.121571 5.885176 2.446417 2.495929 0.000000 5.063421 3.612585 4.079253 2.446822 2.401643 7.904281 6.931385 8.218191 7.592409 9.297534 5.597816 7.536803 4.912728 7.026569 5.741631 3.531703 1.385852 3.074657 0.000000 6.314908 4.535407 3.601643 3.708240 2.776550 8.414910 7.510950 8.903349 7.895358 9.746988 6.273510 8.097804 5.679073 7.629063 6.439882 4.708753 2.380389 4.378243 1.399815 0.000000 5.762608 3.823296 1.351912 3.572636 1.324648 6.427665 5.779540 7.017251 5.685824 7.739002 4.684116 6.572048 4.554544 6.465969 5.532969 4.193695 2.280436 4.609044 2.727679 2.382198 0.000000 6.628964 4.638290 2.351931 4.163602 2.404674 7.766588 7.014455 8.382983 7.050645 9.044081 5.898093 7.673090 5.540943 7.385520 6.359278 4.993928 2.726841 5.031091 2.408210 1.382675 1.404434 0.000000 6.123997 4.394825 1.442276 4.804397 2.675655 4.730887 4.552001 5.482283 3.632831 5.916643 3.887892 5.538153 4.429929 5.922747 5.448095 4.897322 4.009013 5.913907 4.927135 4.769680 2.390418 3.667334 0.000000 4.253297 4.723262 6.257254 5.461383 5.432684 2.197391 2.764120 1.093096 2.777070 3.471553 2.781108 4.019245 4.015765 4.963192 4.980858 4.604557 6.046504 6.164426 7.428680 8.175665 6.371453 7.727689 5.044337 0.000000 4.930881 5.495256 7.613326 6.643896 6.799350 2.188583 2.759862 1.094184 3.482192 2.762816 3.402186 3.524116 4.474883 4.586477 5.004714 5.550761 7.323279 7.402636 8.669121 9.461053 7.733126 9.057051 6.381049 1.768390 0.000000 5.959274 6.296787 7.307005 7.191586 6.904288 2.180201 3.466829 1.094828 2.755154 2.719238 4.071351 4.513416 5.388978 5.743494 6.130538 6.329187 7.666294 7.916682 9.041483 9.669709 7.674513 9.067499 5.941853 1.769160 1.772800 0.000000 5.494006 4.677482 4.287544 5.519222 4.388643 2.198702 2.801611 2.756495 1.091963 3.468113 2.775155 4.103741 4.049430 5.055981 5.053715 5.004389 5.463202 6.524591 6.741817 7.066559 4.853316 6.247825 2.883730 2.565901 3.774121 3.079992 0.000000 6.896733 6.251295 5.733004 7.241526 6.130546 2.177180 3.474424 2.771566 1.094591 2.693493 4.056429 4.550768 5.394750 5.783593 6.157543 6.623649 7.223044 8.212131 8.491430 8.759119 6.484854 7.855925 4.292019 3.141523 3.773481 2.556364 1.763957 0.000000 6.631871 5.343443 4.723007 6.654592 5.306285 2.190391 2.764886 3.483107 1.094073 2.778774 3.323099 3.619503 4.440300 4.672798 5.036106 6.036091 6.428288 7.847082 7.583088 7.728319 5.498824 6.788379 3.382025 3.779848 4.340500 3.772042 1.770875 1.771520 0.000000 7.483975 7.089301 7.699709 8.502464 7.806157 2.163424 3.492814 2.722367 2.706476 1.093727 4.680037 3.985028 5.897190 5.381176 6.221062 7.564306 8.718148 9.515082 10.004362 10.421076 8.306776 9.649435 6.309879 3.723772 3.100644 2.481252 3.697839 2.439637 3.105905 0.000000 6.776265 6.468359 8.061263 8.134830 7.797429 2.194416 2.838956 2.753629 3.472768 1.093654 4.180154 2.836317 5.146350 4.156711 5.171677 7.012346 8.506770 9.184975 9.758637 10.313921 8.440170 9.720436 6.789525 3.778056 2.563745 3.059221 4.343702 3.706218 3.796822 1.764322 0.000000 7.345623 6.413311 7.103734 8.140147 7.311192 2.193533 2.833230 3.475268 2.760653 1.094081 4.151180 2.868173 5.128607 4.180455 5.173619 7.174273 8.207610 9.337927 9.382892 9.707151 7.693891 8.934771 5.846774 4.345443 3.778233 3.733910 3.791978 3.041753 2.592532 1.765978 1.773733 0.000000 3.331867 2.618513 4.341990 3.633288 3.299501 2.743521 2.169079 2.952067 2.863715 4.243774 1.082118 3.394367 2.127983 3.857984 3.391609 2.846209 3.946991 4.721050 5.291695 5.974340 4.254800 5.556330 3.386280 2.345736 3.510520 3.834067 2.252967 3.785766 3.351623 4.875558 4.700235 4.654364 0.000000 6.167530 5.228599 7.288600 7.255158 6.928870 2.812128 2.161072 3.869959 3.952441 2.512666 3.389420 1.081576 3.834130 2.133862 3.389354 6.100169 7.505683 8.490247 8.591694 9.102899 7.503550 8.613883 6.276091 4.532688 3.708659 4.626265 4.628738 4.677132 3.856133 3.584022 2.252507 2.327201 4.308405 0.000000 5.814739 4.520927 7.468039 6.726818 6.751640 4.734007 3.414037 5.633663 5.708283 4.892051 3.861098 2.150390 3.366933 1.084527 2.145617 5.580135 6.975684 8.003566 7.791690 8.357794 7.335169 8.156215 6.859914 5.948661 5.372894 6.596289 6.056685 6.647748 5.493110 5.982844 4.615806 4.655103 4.942507 2.446293 0.000000 4.261744 2.594159 6.337305 4.666940 5.087513 5.454436 3.917766 6.103312 6.139527 6.239047 3.403535 3.417242 2.145891 2.171396 1.083175 3.674246 4.942027 5.919619 5.583022 6.302723 5.793455 6.409367 6.097922 5.959057 5.994221 7.179430 6.036748 7.210194 6.029755 7.289422 6.183047 6.186435 4.269246 4.295414 2.503621 0.000000 4.142049 4.299756 5.645254 2.087532 3.557867 8.181049 7.417648 7.982227 8.035726 9.689119 6.024353 8.246478 5.584747 7.917376 6.649293 3.324469 2.514384 1.087519 2.681042 3.857751 4.458933 4.632196 6.062129 6.995590 8.331503 8.717612 7.074278 8.796165 8.382856 10.275920 10.045202 10.066675 5.451818 9.312380 8.791672 6.630953 0.000000 3.007575 4.053913 5.954828 2.111953 3.827380 7.144130 6.549895 6.677452 7.150769 8.652800 5.237033 7.498230 5.069679 7.372558 6.251640 2.789251 3.154540 1.092108 3.949015 5.151938 5.001177 5.613561 5.945056 5.641629 6.962764 7.359529 6.215813 7.827299 7.697207 9.164220 8.940714 9.188535 4.559103 8.515442 8.315386 6.445021 1.775258 0.000000 2.987207 3.911160 6.663734 2.113265 4.373722 7.941916 7.045477 7.614687 8.136595 9.384110 5.707892 7.718488 5.106854 7.274537 6.008008 2.733474 3.268779 1.090625 3.647662 5.023227 5.503340 5.832378 6.844558 6.678784 7.732671 8.445561 7.299327 8.950219 8.564887 10.048536 9.549713 9.837807 5.327690 8.769998 8.072569 5.903894 1.779378 1.777463 0.000000 5.124128 4.023039 5.160142 2.682759 3.371883 8.623269 7.574145 8.844964 8.444730 10.017598 6.219517 8.102044 5.396785 7.472675 6.121318 3.769233 2.152471 2.950934 1.081873 2.172254 3.808627 3.398233 5.968688 8.030424 9.196851 9.707194 7.605698 9.361182 8.484507 10.760026 10.393386 10.143325 5.967500 9.171882 8.176644 5.815018 2.489518 3.969128 3.232549 0.000000 7.200651 5.454807 4.488855 4.596317 3.860490 9.464273 8.521268 9.975830 8.943555 10.771907 7.296751 9.034964 6.620046 8.479462 7.272652 5.625882 3.370241 5.107478 2.156475 1.083942 3.375827 2.142902 5.747469 9.251628 10.515819 10.750807 8.130405 9.808030 8.731986 11.462809 11.329226 10.692859 7.039667 10.032357 9.137731 7.021108 4.463182 5.945873 5.637066 2.508882 0.000000 7.679175 5.596517 2.576486 5.243811 3.367103 8.382158 7.699653 9.102836 7.540015 9.579315 6.688814 8.320919 6.390018 8.065886 7.130332 6.041084 3.807847 6.089467 3.406680 2.165936 2.160008 1.082289 4.010625 8.505824 9.830460 9.733777 6.790799 8.289553 7.162690 10.147234 10.316770 9.377923 6.371818 9.201405 8.789273 7.183486 5.634038 6.646850 6.895426 4.321049 2.508674 0.000000 5.556429 3.656635 2.090192 4.536205 2.670267 4.002590 3.601223 4.899310 3.144871 5.177321 2.973595 4.494747 3.480964 4.838726 4.414632 4.365201 3.897427 5.800095 4.904161 4.917796 2.681161 3.969394 1.090920 4.556292 5.703665 5.500256 2.547109 4.011109 2.827834 5.718160 5.977276 5.071331 2.702428 5.262851 5.769474 5.109285 6.104147 5.894719 6.621818 5.884927 5.919097 4.432621 0.000000 5.743119 4.470897 2.096254 4.535198 2.661226 4.638586 4.633773 5.093027 3.546215 5.948636 3.881831 5.802236 4.578677 6.281912 5.766087 4.678896 3.940455 5.461879 4.996643 5.026945 2.727085 4.064567 1.091585 4.506045 6.029778 5.476210 2.582765 4.086913 3.619495 6.243438 6.803173 6.071500 3.116179 6.563571 7.291943 6.464449 5.636404 5.315593 6.443604 5.990830 6.046969 4.536801 1.786117 0.000000 7.120052 5.381870 2.021755 5.893273 3.737412 4.956614 5.002732 5.832051 3.648702 5.944248 4.602704 5.938393 5.259450 6.453602 6.165063 5.948877 5.069690 6.987527 5.909609 5.597017 3.254803 4.369679 1.088993 5.541313 6.793811 6.147856 3.100550 4.121278 3.211959 6.218526 6.911187 5.759912 4.172287 6.532094 7.335135 6.860451 7.108918 6.980456 7.928662 6.969782 6.504310 4.477774 1.788934 1.787700 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1999,-3.0977,-.8878;.6242,-1.1198,.8635;1.8081,3.1874,-.1273;2.2879,-1.4294,-.5839;2.0881,.9055,-.3551;-3.6847,.7403,-.7005;-2.8467,.0573,.3929;-3.7799,-.204,-1.9196;-3.0042,2.0588,-1.1311;-5.1102,1.0669,-.2252;-1.505,-.2534,.1323;-3.3622,-.2864,1.65;-.7351,-.892,1.093;-2.5688,-.9191,2.6092;-1.2395,-1.2321,2.3399;1.0538,-1.8298,-.2107;2.8344,-.1803,-.1283;3.0602,-2.2148,-1.5565;4.0812,-.1457,.4757;4.576,1.1058,.8613;2.5578,2.0763,.049;3.8141,2.241,.6549;.4628,3.0147,-.6179;-2.7927,-.4393,-2.3257;-4.2644,-1.1463,-1.6463;-4.3685,.2643,-2.7152;-2.0162,1.884,-1.5622;-3.6112,2.5623,-1.8901;-2.891,2.7384,-.2812;-5.6613,1.5535,-1.0349;-5.6633,.166,.0548;-5.1071,1.7488,.6304;-1.0481,-.0092,-.8178;-4.3913,-.066,1.8993;-2.9937,-1.1732,3.5741;-.6053,-1.7259,3.066;4.0442,-1.7638,-1.6617;2.56,-2.2102,-2.5273;3.1655,-3.2453,-1.2152;4.641,-1.0551,.6491;5.5473,1.1811,1.3364;4.148,3.2271,.9503;-.1072,2.37,.0525;.4669,2.5917,-1.6242;.0348,4.0159,-.6338; 0.3394915 0.1705912 0.1402657 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= 646 RedAO= T EigKep= 1.30D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.56D-07 NBFU= 644 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= 667 667 667 667 667 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.65589743336 -1357.65589743 1 1.352861903325e+03 -7.411158695683e+03 2.585270538039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773960285 LenY= 3773512055 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 3.7387 331.62 0.0017 0.000 87 89 0.22279 88 89 0.61920 88 90 -0.18243 88 92 -0.13028 -1357.51850192 2 Singlet-A 4.3149 287.34 0.3952 0.000 87 89 0.65282 88 89 -0.22741 3 Singlet-A 4.5186 274.38 0.0474 0.000 86 89 0.68568 4 Singlet-A 4.7535 260.83 0.0024 0.000 85 89 0.24343 88 89 0.19451 88 90 0.57674 88 92 0.16558 5 Singlet-A 4.7812 259.31 0.0032 0.000 85 89 0.63394 88 90 -0.21097 88 92 -0.10210 6 Singlet-A 4.9761 249.16 0.0641 0.000 87 90 0.62895 88 90 -0.13407 88 91 0.21043 7 Singlet-A 5.0036 247.79 0.0103 0.000 84 89 0.32626 86 91 -0.11354 87 90 -0.16171 88 91 0.55777 8 Singlet-A 5.0425 245.88 0.0277 0.000 84 89 0.47030 86 90 -0.13386 86 91 -0.14992 87 90 0.15332 87 91 -0.15261 87 92 -0.18083 88 90 0.10471 88 91 -0.31633 9 Singlet-A 5.1361 241.40 0.0041 0.000 84 89 -0.15432 85 93 -0.12554 86 91 -0.19965 88 90 0.16473 88 92 -0.33781 88 93 0.47139 10 Singlet-A 5.1981 238.52 0.0042 0.000 84 89 -0.11180 85 91 0.10377 85 93 -0.17150 86 90 0.18327 86 91 -0.29768 87 91 -0.23535 87 92 0.14224 88 90 -0.15649 88 92 0.41036 PT44479.300S Tue Dec 6 16:38:17 2022 -88.80556 -19.18363 -19.16447 -14.37547 -14.32061 -10.31938 -10.27604 -10.26199 -10.24073 -10.21405 -10.20381 -10.19772 -10.18678 -10.18504 -10.18460 -10.18452 -10.17708 -10.17511 -10.17388 -10.17022 -10.15153 -10.15068 -10.15016 -7.89350 -5.85752 -5.85228 -5.84836 -1.11361 -1.08516 -0.99545 -0.94106 -0.86769 -0.81846 -0.81673 -0.79034 -0.76654 -0.74724 -0.73724 -0.71841 -0.70502 -0.68167 -0.68011 -0.65503 -0.63191 -0.62418 -0.62339 -0.58140 -0.57055 -0.53810 -0.52940 -0.50667 -0.50535 -0.49565 -0.48719 -0.48551 -0.47528 -0.46269 -0.45645 -0.44888 -0.43677 -0.43575 -0.43486 -0.41991 -0.41711 -0.40776 -0.40621 -0.40161 -0.40092 -0.39259 -0.38316 -0.37934 -0.37149 -0.36692 -0.36062 -0.35639 -0.35262 -0.34239 -0.32970 -0.32671 -0.31801 -0.31006 -0.29735 -0.28907 -0.26293 -0.24999 -0.24280 -0.23292 -0.22791 -0.05178 -0.02719 -0.01791 -0.01253 -0.00861 0.00194 0.01108 0.01781 0.02116 0.02587 0.03176 0.03457 0.03539 0.04105 0.04512 0.04641 0.04754 0.05135 0.05668 0.06172 0.06244 0.06827 0.07123 0.07191 0.07734 0.08033 0.08264 0.08354 0.08833 0.09500 0.09867 0.10042 0.10396 0.10742 0.11086 0.11131 0.11505 0.11557 0.12270 0.12497 0.12817 0.12897 0.13350 0.13694 0.13868 0.14299 0.14553 0.14798 0.14898 0.15194 0.15756 0.16012 0.16170 0.16334 0.16618 0.16894 0.17153 0.17279 0.17833 0.18093 0.18292 0.18635 0.19109 0.19279 0.19373 0.19739 0.20015 0.20074 0.20272 0.20413 0.20826 0.21292 0.21352 0.21709 0.21905 0.22224 0.22279 0.22668 0.22898 0.23066 0.23510 0.23842 0.23889 0.24069 0.24148 0.24566 0.24905 0.25017 0.25045 0.25478 0.25741 0.26071 0.26214 0.26568 0.27301 0.27488 0.27561 0.27946 0.28130 0.28218 0.28488 0.28705 0.29513 0.29765 0.30194 0.30384 0.30643 0.31025 0.31375 0.31820 0.31854 0.32521 0.32862 0.32934 0.33430 0.33529 0.34412 0.34946 0.35414 0.35498 0.35949 0.36318 0.37102 0.37337 0.37657 0.38132 0.38536 0.39208 0.39295 0.39494 0.40412 0.40933 0.41357 0.41646 0.42687 0.43056 0.43662 0.44053 0.44801 0.44894 0.45584 0.46493 0.47287 0.48224 0.48661 0.49159 0.49423 0.50275 0.51111 0.51916 0.52658 0.52916 0.53864 0.54254 0.54827 0.55091 0.56179 0.56350 0.56985 0.57578 0.57770 0.58148 0.59052 0.59663 0.60249 0.60301 0.60857 0.61790 0.62404 0.63195 0.63887 0.64320 0.64843 0.65689 0.66367 0.66429 0.66679 0.66747 0.67571 0.67925 0.68340 0.68740 0.69093 0.69935 0.70077 0.70431 0.70708 0.71116 0.71532 0.71945 0.72316 0.72480 0.73022 0.73158 0.73629 0.74098 0.74740 0.75143 0.75537 0.75903 0.76822 0.76893 0.77580 0.78455 0.78780 0.79380 0.79417 0.79642 0.81232 0.82072 0.83073 0.83391 0.83996 0.84558 0.84895 0.85549 0.85897 0.86736 0.87224 0.88372 0.88658 0.89879 0.90470 0.91063 0.91531 0.92900 0.93762 0.94221 0.95423 0.95897 0.96574 0.97240 0.98033 0.98399 0.99533 0.99879 1.00959 1.02226 1.02963 1.03554 1.03755 1.04978 1.05047 1.06407 1.07059 1.07636 1.08214 1.08396 1.09896 1.10309 1.10636 1.11255 1.12496 1.13312 1.14485 1.15008 1.16160 1.16951 1.17762 1.18178 1.20252 1.21604 1.23874 1.25220 1.26595 1.27193 1.27347 1.29560 1.31263 1.32180 1.32803 1.35720 1.36712 1.39008 1.39666 1.40505 1.42032 1.42277 1.44856 1.45378 1.46144 1.46875 1.47111 1.47504 1.48095 1.48562 1.49522 1.50485 1.51267 1.52267 1.52491 1.53761 1.54089 1.54253 1.55026 1.55240 1.55569 1.57000 1.57550 1.57795 1.58825 1.58902 1.59372 1.59621 1.60720 1.61267 1.62503 1.63092 1.63337 1.64467 1.65026 1.66142 1.66877 1.67138 1.68219 1.68929 1.69199 1.69844 1.70526 1.70873 1.72239 1.73104 1.73545 1.74042 1.75238 1.75797 1.76142 1.76613 1.77200 1.77964 1.78679 1.79412 1.79610 1.80557 1.80920 1.81734 1.82395 1.83069 1.84849 1.85751 1.86146 1.86350 1.89724 1.90024 1.91111 1.91917 1.93076 1.93711 1.93769 1.94775 1.95946 1.96474 1.96716 1.97550 1.98191 1.98671 1.99508 2.00625 2.00878 2.02652 2.02984 2.03352 2.05122 2.05895 2.06326 2.07307 2.08256 2.09619 2.10596 2.11210 2.12947 2.13200 2.14480 2.14907 2.16356 2.18171 2.19160 2.19809 2.21159 2.21794 2.23328 2.24692 2.25528 2.26513 2.27770 2.32201 2.33360 2.34829 2.35784 2.38269 2.40197 2.41927 2.43072 2.44865 2.45212 2.45846 2.47168 2.47554 2.49178 2.49884 2.50872 2.51902 2.52478 2.53053 2.53887 2.53950 2.54840 2.56033 2.56413 2.56652 2.57548 2.57992 2.59396 2.60353 2.61161 2.61700 2.61968 2.63277 2.63951 2.66388 2.67056 2.68063 2.68214 2.69180 2.71601 2.71980 2.72666 2.73210 2.73754 2.75007 2.75160 2.76475 2.76765 2.76962 2.77490 2.78328 2.79111 2.80187 2.81109 2.82012 2.82090 2.82811 2.83647 2.83983 2.87536 2.88114 2.88688 2.88988 2.89713 2.91784 2.91810 2.94371 2.96106 2.96646 2.96993 2.98874 3.01980 3.03429 3.04957 3.05839 3.06144 3.07735 3.08863 3.09885 3.11942 3.12390 3.16106 3.18889 3.20534 3.21833 3.22940 3.23543 3.25326 3.25925 3.27974 3.29648 3.31690 3.35676 3.40174 3.42363 3.43706 3.45507 3.46732 3.51661 3.54644 3.57557 3.59701 3.63488 3.64914 3.70038 3.74059 3.78023 3.78370 3.79186 3.79785 3.80068 3.81547 3.82214 3.83261 3.85341 3.85828 3.87706 3.92006 3.97084 4.00761 4.01192 4.02748 4.03773 4.04631 4.08428 4.14142 4.17318 4.18681 4.21282 4.28531 4.28911 4.43222 4.43889 4.53718 4.83939 4.86472 4.94674 5.03248 5.19779 5.23697 5.39046 5.45851 5.79616 5.84517 8.04305 17.38294 17.44658 17.58019 23.62931 23.66801 23.72308 23.82695 23.90211 23.93203 23.94834 23.96206 23.97521 23.98272 23.98581 23.99277 24.00727 24.07770 24.08893 24.10841 24.15046 24.19716 35.56315 35.70854 49.94452 49.96634 189.22514 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 S O O N N 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 -0.582978 0.214322 -0.217903 0.349708 -0.188505 0.554563 0.387707 -0.617283 -0.602296 -0.510156 -0.375141 -0.406881 -0.068769 -0.291361 -0.198744 0.029318 -0.689513 -0.284463 0.382260 -0.245442 -0.077359 0.021107 -0.261164 0.151482 0.154050 0.149108 0.149536 0.151906 0.154912 0.159378 0.152612 0.153136 0.172736 0.156412 0.160463 0.159802 0.183085 0.207321 0.197116 0.172857 0.176086 0.169161 0.189308 0.178670 0.179839 -0.00000 3.0871 3.6991 0.4577 4.8397 -111.6082 -158.5759 -141.2542 -9.8894 0.3748 -4.3417 25.5379 -21.4298 -4.1081 -9.8894 0.3748 -4.3417 120.1477 62.5322 11.7748 19.1667 -2.8811 20.7900 -0.1637 -2.0159 7.7083 23.0792 -6411.5236 -3168.4081 -1318.3265 -20.7526 95.6626 -56.3659 -30.6357 -61.1273 -59.0609 -1621.1349 -1346.1600 -722.6784 56.2687 21.7084 1.0620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-12-06T00:00:00.000 0 Electronic spectrum pyributicarb CONF62 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.6558974 RMSD=2.707e-09 PG=C01 [X(C18H22N2O2S1)] 0 -2.7495315987 1.5932326806 -0.8964224018 0 -1.1597947021 0.4653378515 0.9365512665 0 1.5015295846 -3.2088760606 0.3426503784 0 -2.5620732393 -0.9539163738 -0.0526075852 0 -0.531857346 -2.1282264481 0.1559392732 0 2.6059263777 2.393450073 -1.6273810626 0 1.7212297974 2.3749128576 -0.3699302104 0 1.7333546766 2.7674170288 -2.8463594823 0 3.2204826177 0.9940604633 -1.8527557342 0 3.75322821 3.4116428496 -1.5193073704 0 0.6640191697 1.458045308 -0.290953623 0 1.9105323061 3.2450647162 0.7123183501 0 -0.1636533359 1.4382446402 0.8217298667 0 1.07388828 3.20318498 1.8294428203 0 0.0208044301 2.2955339751 1.8969039061 0 -2.1252704346 0.3227005333 -0.0069439193 0 -1.8063642059 -2.0206992382 0.5452533411 0 -3.7715122751 -1.297518324 -0.8130051024 0 -2.4131645628 -2.8848098994 1.4428563893 0 -1.6353250319 -3.927434345 1.9599465954 0 0.1978268596 -3.0998246494 0.683433625 0 -0.3092457537 -4.0476229343 1.5873090411 0 2.0688303193 -2.1626476103 -0.4720498019 0 0.9210334632 2.0514215022 -2.9958397778 0 1.2884169917 3.7588014512 -2.7181980688 0 2.3417690816 2.7814166241 -3.7564607064 0 2.4532510051 0.2364455809 -2.0252635161 0 3.8728777646 1.0093396046 -2.7315489145 0 3.8190862363 0.6843630178 -0.9909227578 0 4.3529600261 3.3826294794 -2.4334841198 0 3.3819862737 4.4335580107 -1.401209564 0 4.4177066198 3.1875400213 -0.6795094571 0 0.4697857282 0.7571705164 -1.0922201117 0 2.713654413 3.969377493 0.6991853975 0 1.2437762342 3.8881420948 2.652953703 0 -0.6438527091 2.246373043 2.7507667159 0 -3.987375315 -2.3525146325 -0.6610703025 0 -3.6119224363 -1.1157028374 -1.8779813226 0 -4.6174265223 -0.6991113512 -0.4727094911 0 -3.4453322709 -2.7473497461 1.7364272613 0 -2.0684389669 -4.6281493562 2.6644611749 0 0.3347082379 -4.8274825257 1.9726561466 0 1.9670083326 -1.1962750543 0.0237956924 0 1.5887974475 -2.1288402865 -1.4518373661 0 3.1207108765 -2.4235419335 -0.5787597258 Gaussian 16 6-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7495,1.5932,-.8964;-1.1598,.4653,.9366;1.5015,-3.2089,.3427;-2.5621,-.9539,-.0526;-.5319,-2.1282,.1559;2.6059,2.3935,-1.6274;1.7212,2.3749,-.3699;1.7334,2.7674,-2.8464;3.2205,.9941,-1.8528;3.7532,3.4116,-1.5193;.664,1.458,-.291;1.9105,3.2451,.7123;-.1637,1.4382,.8217;1.0739,3.2032,1.8294;.0208,2.2955,1.8969;-2.1253,.3227,-.0069;-1.8064,-2.0207,.5453;-3.7715,-1.2975,-.813;-2.4132,-2.8848,1.4429;-1.6353,-3.9274,1.9599;.1978,-3.0998,.6834;-.3092,-4.0476,1.5873;2.0688,-2.1626,-.4721;.921,2.0514,-2.9958;1.2884,3.7588,-2.7182;2.3418,2.7814,-3.7565;2.4533,.2364,-2.0253;3.8729,1.0093,-2.7315;3.8191,.6844,-.9909;4.353,3.3826,-2.4335;3.382,4.4336,-1.4012;4.4177,3.1875,-.6795;.4698,.7572,-1.0922;2.7137,3.9694,.6992;1.2438,3.8881,2.653;-.6439,2.2464,2.7508;-3.9874,-2.3525,-.6611;-3.6119,-1.1157,-1.878;-4.6174,-.6991,-.4727;-3.4453,-2.7473,1.7364;-2.0684,-4.6281,2.6645;.3347,-4.8275,1.9727;1.967,-1.1963,.0238;1.5888,-2.1288,-1.4518;3.1207,-2.4235,-.5788; oldchk=/home/apulgar/almacen/pesticidas/G2-G4/pyributicarb/gaussian/octanol/CON #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 pyributicarb CONF62 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 32 16 16 14 14 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 13.6000000 5.6000000 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 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 1241 A 1103 A 1103 1590 1241 88 88 2115.4232992019 45 45 45 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 -0.0513474552 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.675669 0.000000 6.532004 4.575501 0.000000 2.689820 2.226904 4.664112 0.000000 4.458116 2.780330 2.310266 2.354628 0.000000 5.464026 4.946920 6.040428 6.355548 5.785454 0.000000 4.569018 3.695088 5.633359 5.434012 5.062727 1.537600 0.000000 5.027647 5.289640 6.777876 6.332778 6.173517 1.545038 2.507371 0.000000 6.075743 5.219829 5.043737 6.361847 5.278597 1.544916 2.520572 2.518649 0.000000 6.780891 6.232957 7.236595 7.816159 7.201289 1.537757 2.554387 2.501196 2.497941 0.000000 3.469466 2.412164 4.783621 4.035101 3.806728 2.536144 1.401634 3.063990 3.031503 3.855984 0.000000 5.199307 4.147779 6.477445 6.182294 5.928498 2.585153 1.401521 3.594959 3.655488 2.898867 2.398705 0.000000 3.108510 1.397150 4.959645 3.498474 3.646720 3.818525 2.418716 4.338228 4.336191 4.971591 1.386902 2.752965 0.000000 4.963953 3.644503 6.596056 5.834708 5.814033 3.866839 2.437689 4.742143 4.800696 4.293768 2.776614 1.396315 2.379498 0.000000 3.996331 2.380275 5.908196 4.585933 4.786026 4.371845 2.834834 5.064983 5.098208 5.181427 2.429369 2.424030 1.387432 1.391893 0.000000 1.671863 1.357451 5.074242 1.350049 2.927890 5.412767 4.374803 5.378467 5.695158 6.810694 3.024865 5.034407 2.403972 4.680184 3.481716 0.000000 4.003561 2.598374 3.520650 1.437553 1.336972 6.608582 5.709894 6.852642 6.333120 8.042501 4.347839 6.447596 3.839171 6.101964 4.878050 2.428610 0.000000 3.067221 3.604120 5.726587 1.469357 3.481996 7.413378 6.622181 7.138753 7.431043 8.904874 5.247819 7.432853 4.813876 7.121571 5.885176 2.446417 2.495929 0.000000 5.063421 3.612585 4.079253 2.446822 2.401643 7.904281 6.931385 8.218191 7.592409 9.297534 5.597816 7.536803 4.912728 7.026569 5.741631 3.531703 1.385852 3.074657 0.000000 6.314908 4.535407 3.601643 3.708240 2.776550 8.414910 7.510950 8.903349 7.895358 9.746988 6.273510 8.097804 5.679073 7.629063 6.439882 4.708753 2.380389 4.378243 1.399815 0.000000 5.762608 3.823296 1.351912 3.572636 1.324648 6.427665 5.779540 7.017251 5.685824 7.739002 4.684116 6.572048 4.554544 6.465969 5.532969 4.193695 2.280436 4.609044 2.727679 2.382198 0.000000 6.628964 4.638290 2.351931 4.163602 2.404674 7.766588 7.014455 8.382983 7.050645 9.044081 5.898093 7.673090 5.540943 7.385520 6.359278 4.993928 2.726841 5.031091 2.408210 1.382675 1.404434 0.000000 6.123997 4.394825 1.442276 4.804397 2.675655 4.730887 4.552001 5.482283 3.632831 5.916643 3.887892 5.538153 4.429929 5.922747 5.448095 4.897322 4.009013 5.913907 4.927135 4.769680 2.390418 3.667334 0.000000 4.253297 4.723262 6.257254 5.461383 5.432684 2.197391 2.764120 1.093096 2.777070 3.471553 2.781108 4.019245 4.015765 4.963192 4.980858 4.604557 6.046504 6.164426 7.428680 8.175665 6.371453 7.727689 5.044337 0.000000 4.930881 5.495256 7.613326 6.643896 6.799350 2.188583 2.759862 1.094184 3.482192 2.762816 3.402186 3.524116 4.474883 4.586477 5.004714 5.550761 7.323279 7.402636 8.669121 9.461053 7.733126 9.057051 6.381049 1.768390 0.000000 5.959274 6.296787 7.307005 7.191586 6.904288 2.180201 3.466829 1.094828 2.755154 2.719238 4.071351 4.513416 5.388978 5.743494 6.130538 6.329187 7.666294 7.916682 9.041483 9.669709 7.674513 9.067499 5.941853 1.769160 1.772800 0.000000 5.494006 4.677482 4.287544 5.519222 4.388643 2.198702 2.801611 2.756495 1.091963 3.468113 2.775155 4.103741 4.049430 5.055981 5.053715 5.004389 5.463202 6.524591 6.741817 7.066559 4.853316 6.247825 2.883730 2.565901 3.774121 3.079992 0.000000 6.896733 6.251295 5.733004 7.241526 6.130546 2.177180 3.474424 2.771566 1.094591 2.693493 4.056429 4.550768 5.394750 5.783593 6.157543 6.623649 7.223044 8.212131 8.491430 8.759119 6.484854 7.855925 4.292019 3.141523 3.773481 2.556364 1.763957 0.000000 6.631871 5.343443 4.723007 6.654592 5.306285 2.190391 2.764886 3.483107 1.094073 2.778774 3.323099 3.619503 4.440300 4.672798 5.036106 6.036091 6.428288 7.847082 7.583088 7.728319 5.498824 6.788379 3.382025 3.779848 4.340500 3.772042 1.770875 1.771520 0.000000 7.483975 7.089301 7.699709 8.502464 7.806157 2.163424 3.492814 2.722367 2.706476 1.093727 4.680037 3.985028 5.897190 5.381176 6.221062 7.564306 8.718148 9.515082 10.004362 10.421076 8.306776 9.649435 6.309879 3.723772 3.100644 2.481252 3.697839 2.439637 3.105905 0.000000 6.776265 6.468359 8.061263 8.134830 7.797429 2.194416 2.838956 2.753629 3.472768 1.093654 4.180154 2.836317 5.146350 4.156711 5.171677 7.012346 8.506770 9.184975 9.758637 10.313921 8.440170 9.720436 6.789525 3.778056 2.563745 3.059221 4.343702 3.706218 3.796822 1.764322 0.000000 7.345623 6.413311 7.103734 8.140147 7.311192 2.193533 2.833230 3.475268 2.760653 1.094081 4.151180 2.868173 5.128607 4.180455 5.173619 7.174273 8.207610 9.337927 9.382892 9.707151 7.693891 8.934771 5.846774 4.345443 3.778233 3.733910 3.791978 3.041753 2.592532 1.765978 1.773733 0.000000 3.331867 2.618513 4.341990 3.633288 3.299501 2.743521 2.169079 2.952067 2.863715 4.243774 1.082118 3.394367 2.127983 3.857984 3.391609 2.846209 3.946991 4.721050 5.291695 5.974340 4.254800 5.556330 3.386280 2.345736 3.510520 3.834067 2.252967 3.785766 3.351623 4.875558 4.700235 4.654364 0.000000 6.167530 5.228599 7.288600 7.255158 6.928870 2.812128 2.161072 3.869959 3.952441 2.512666 3.389420 1.081576 3.834130 2.133862 3.389354 6.100169 7.505683 8.490247 8.591694 9.102899 7.503550 8.613883 6.276091 4.532688 3.708659 4.626265 4.628738 4.677132 3.856133 3.584022 2.252507 2.327201 4.308405 0.000000 5.814739 4.520927 7.468039 6.726818 6.751640 4.734007 3.414037 5.633663 5.708283 4.892051 3.861098 2.150390 3.366933 1.084527 2.145617 5.580135 6.975684 8.003566 7.791690 8.357794 7.335169 8.156215 6.859914 5.948661 5.372894 6.596289 6.056685 6.647748 5.493110 5.982844 4.615806 4.655103 4.942507 2.446293 0.000000 4.261744 2.594159 6.337305 4.666940 5.087513 5.454436 3.917766 6.103312 6.139527 6.239047 3.403535 3.417242 2.145891 2.171396 1.083175 3.674246 4.942027 5.919619 5.583022 6.302723 5.793455 6.409367 6.097922 5.959057 5.994221 7.179430 6.036748 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4.536801 1.786117 0.000000 7.120052 5.381870 2.021755 5.893273 3.737412 4.956614 5.002732 5.832051 3.648702 5.944248 4.602704 5.938393 5.259450 6.453602 6.165063 5.948877 5.069690 6.987527 5.909609 5.597017 3.254803 4.369679 1.088993 5.541313 6.793811 6.147856 3.100550 4.121278 3.211959 6.218526 6.911187 5.759912 4.172287 6.532094 7.335135 6.860451 7.108918 6.980456 7.928662 6.969782 6.504310 4.477774 1.788934 1.787700 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1999,-3.0977,-.8878;.6242,-1.1198,.8635;1.8081,3.1874,-.1273;2.2879,-1.4294,-.5839;2.0881,.9055,-.3551;-3.6847,.7403,-.7005;-2.8467,.0573,.3929;-3.7799,-.204,-1.9196;-3.0042,2.0588,-1.1311;-5.1102,1.0669,-.2252;-1.505,-.2534,.1323;-3.3622,-.2864,1.65;-.7351,-.892,1.093;-2.5688,-.9191,2.6092;-1.2395,-1.2321,2.3399;1.0538,-1.8298,-.2107;2.8344,-.1803,-.1283;3.0602,-2.2148,-1.5565;4.0812,-.1457,.4757;4.576,1.1058,.8613;2.5578,2.0763,.049;3.8141,2.241,.6549;.4628,3.0147,-.6179;-2.7927,-.4393,-2.3257;-4.2644,-1.1463,-1.6463;-4.3685,.2643,-2.7152;-2.0162,1.884,-1.5622;-3.6112,2.5623,-1.8901;-2.891,2.7384,-.2812;-5.6613,1.5535,-1.0349;-5.6633,.166,.0548;-5.1071,1.7488,.6304;-1.0481,-.0092,-.8178;-4.3913,-.066,1.8993;-2.9937,-1.1732,3.5741;-.6053,-1.7259,3.066;4.0442,-1.7638,-1.6617;2.56,-2.2102,-2.5273;3.1655,-3.2453,-1.2152;4.641,-1.0551,.6491;5.5473,1.1811,1.3364;4.148,3.2271,.9503;-.1072,2.37,.0525;.4669,2.5917,-1.6242;.0348,4.0159,-.6338; 0.3394915 0.1705912 0.1402657 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= 1103 RedAO= T EigKep= 1.60D-06 NBF= 1103 NBsUse= 1098 1.00D-06 EigRej= 9.73D-07 NBFU= 1098 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= 1226 1226 1226 1226 1226 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.66199151950 -1357.72768672200 -0.065695202493 -1357.72743960650 0.000247115497 -1357.72806307499 -0.000623468492 -1357.72808481131 -0.000021736313 -1357.72808938435 -0.000004573042 -1357.72808991888 -0.000000534536 -1357.72808994369 -0.000000024811 -1357.72808994768 -0.000000003981 -1357.72808994816 -0.000000000480 -1357.72808994815 0.000000000005 -1357.72808995 11 1.352564582268e+03 -7.411243538096e+03 2.585580508993e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771762113 LenY= 3770220791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.41468 2.41992 2.43474 2.43599 2.45737 2.47374 2.49150 2.49826 2.50550 2.50875 2.51675 2.53674 2.54152 2.54353 2.56386 2.57174 2.58893 2.59446 2.60155 2.60776 2.61433 2.63993 2.66044 2.67328 2.68826 2.71032 2.71700 2.72836 2.76041 2.76699 2.77060 2.77452 2.79087 2.80374 2.80948 2.81353 2.81863 2.82580 2.83073 2.83810 2.84671 2.85943 2.87318 2.87769 2.88187 2.88916 2.89184 2.89786 2.90367 2.90622 2.90863 2.92066 2.92247 2.93135 2.93246 2.93531 2.94092 2.94744 2.95321 2.95578 2.95804 2.97105 2.97735 2.98574 2.99266 3.00201 3.00564 3.00723 3.01677 3.02121 3.02763 3.03151 3.03986 3.04744 3.05745 3.06288 3.07043 3.08170 3.09007 3.10035 3.10200 3.10946 3.11679 3.12874 3.13601 3.14266 3.15358 3.15872 3.17241 3.17604 3.17797 3.18846 3.20274 3.20624 3.21074 3.21686 3.22138 3.23179 3.24662 3.25356 3.25516 3.26361 3.27205 3.27431 3.28134 3.28758 3.29022 3.29594 3.29909 3.30063 3.30741 3.31188 3.31425 3.32227 3.32571 3.33576 3.34956 3.35208 3.35729 3.36015 3.36636 3.37513 3.38351 3.39244 3.39896 3.40029 3.40635 3.41755 3.41993 3.43370 3.43702 3.44109 3.45025 3.47364 3.47867 3.49022 3.49452 3.50903 3.51167 3.51568 3.52279 3.53831 3.54572 3.55301 3.56382 3.56911 3.57964 3.58230 3.58669 3.59544 3.60666 3.62563 3.63370 3.63436 3.63793 3.66161 3.66656 3.66930 3.67920 3.70311 3.70570 3.71748 3.72711 3.73350 3.74084 3.74491 3.75125 3.78083 3.78285 3.79664 3.80451 3.81295 3.82523 3.83282 3.84611 3.85051 3.86078 3.86445 3.88014 3.88359 3.89254 3.91854 3.93461 3.94460 3.95023 3.95328 3.95720 3.96961 3.97710 3.98868 4.00445 4.02025 4.03404 4.05011 4.05830 4.07242 4.07985 4.09382 4.11199 4.12134 4.12681 4.14627 4.18065 4.19591 4.19988 4.21348 4.22264 4.23480 4.24228 4.25418 4.26115 4.26421 4.27827 4.28528 4.29625 4.30299 4.31093 4.31170 4.32479 4.32923 4.33340 4.33900 4.34927 4.34983 4.36975 4.37367 4.37724 4.38055 4.38652 4.39302 4.39465 4.40546 4.40992 4.41777 4.42562 4.42810 4.43938 4.44068 4.44361 4.45489 4.45800 4.46381 4.47075 4.48031 4.48740 4.48858 4.49740 4.50335 4.52037 4.53332 4.53708 4.54396 4.54841 4.55610 4.56126 4.56539 4.57455 4.59009 4.59975 4.60446 4.61873 4.62431 4.62668 4.63544 4.65048 4.66195 4.66966 4.67384 4.68180 4.68812 4.69325 4.72287 4.74292 4.75111 4.76560 4.77793 4.78598 4.79065 4.79537 4.80405 4.80782 4.82500 4.85262 4.85942 4.86650 4.89714 4.92219 4.94981 4.97012 4.99895 5.00152 5.01258 5.02233 5.04697 5.05174 5.06391 5.10228 5.16240 5.22717 5.23805 5.24674 5.27782 5.29518 5.30340 5.33234 5.35218 5.39033 5.39730 5.41764 5.43327 5.47596 5.48944 5.50397 5.51380 5.52994 5.58881 5.61803 5.65879 5.67403 5.69456 5.70387 5.77164 5.79985 5.80284 5.80638 5.81227 5.82473 5.83264 5.85411 5.86009 5.87873 5.88092 5.90231 5.90847 5.94344 5.95121 5.95294 5.96455 5.98608 6.00926 6.02089 6.03608 6.06652 6.12670 6.16239 6.20533 6.27435 6.39829 6.41967 6.55740 6.64978 6.74156 6.83870 6.87829 7.00331 7.09197 7.11039 7.14589 7.15503 7.17088 7.19785 7.20980 7.22278 7.25202 7.27109 7.27651 7.28644 7.29288 7.29665 7.30775 7.31926 7.32129 7.33184 7.34161 7.34922 7.35064 7.36430 7.37123 7.38348 7.39309 7.39751 7.40444 7.42406 7.45277 7.47091 7.47293 7.48254 7.48869 7.50464 7.52003 7.53319 7.55335 7.58165 7.60162 7.60975 7.61407 7.62505 7.66851 7.67028 7.67980 7.69671 7.70360 7.78533 7.79022 7.80067 7.80914 7.84146 7.88407 7.89269 7.89859 7.94786 7.95593 7.96443 7.97191 7.98200 7.98358 7.99091 8.01301 8.02344 8.03020 8.05751 8.07639 8.10528 8.11273 8.14521 8.15973 8.17475 8.21331 8.26848 8.28417 8.31374 8.34415 8.37733 8.38162 8.40468 8.45244 8.51007 8.51234 8.56026 8.68047 8.70932 8.74646 8.76375 8.81746 8.93661 9.39703 10.45843 10.56635 10.58377 10.66467 10.74264 10.87148 11.16062 11.26723 11.40941 11.57256 14.42702 14.47845 14.49371 14.52288 14.54703 14.66371 15.00659 15.08179 15.09524 15.10280 17.49685 17.68427 18.03295 24.08364 24.29158 24.29942 24.32933 24.38960 24.40612 24.44691 24.52343 24.68019 24.94601 24.97940 24.98992 25.22010 25.38197 25.42847 25.43260 25.70494 25.81116 36.16087 36.38434 50.26951 50.29449 189.66649 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 S O O N N 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 -0.639229 -0.459874 -0.709481 -0.482770 -1.073982 -0.464693 0.766480 -0.487617 -0.507010 -0.303921 -0.582321 -0.337597 0.732537 -0.180624 -0.435450 0.806943 0.739080 -0.264050 -0.086751 0.009776 0.724016 -0.283853 -0.145706 0.167392 0.155697 0.155276 0.190457 0.157416 0.156608 0.153207 0.164190 0.163209 0.178657 0.151595 0.150527 0.162274 0.172970 0.168546 0.178408 0.158172 0.159865 0.157050 0.229919 0.178474 0.156191 -0.00000 3.1028 3.7838 0.4789 4.9167 -112.1106 -157.7542 -141.1820 -9.3824 0.5237 -4.2792 24.9050 -20.7386 -4.1664 -9.3824 0.5237 -4.2792 119.4000 64.2881 11.3965 19.7997 -2.5255 19.8931 0.7049 -1.6194 7.8367 22.1458 -6426.8624 -3152.9391 -1320.9948 -18.0604 94.7048 -48.3076 -31.0491 -58.7312 -57.8630 -1619.0369 -1348.1608 -722.3251 54.8569 21.3362 1.4903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-12-06T00:00:00.000 0 Single Point pyributicarb CONF62 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.7280899 RMSD=6.222e-09 Dipole=0.5253115,-1.7899059,0.5119271 Quadrupole=1.7322196,-0.0236423,-1.7085773,17.1894103,-7.3131064,-1.4508295 PG=C01 [X(C18H22N2O2S1)] 0 -2.7495315987 1.5932326806 -0.8964224018 0 -1.1597947021 0.4653378515 0.9365512665 0 1.5015295846 -3.2088760606 0.3426503784 0 -2.5620732393 -0.9539163738 -0.0526075852 0 -0.531857346 -2.1282264481 0.1559392732 0 2.6059263777 2.393450073 -1.6273810626 0 1.7212297974 2.3749128576 -0.3699302104 0 1.7333546766 2.7674170288 -2.8463594823 0 3.2204826177 0.9940604633 -1.8527557342 0 3.75322821 3.4116428496 -1.5193073704 0 0.6640191697 1.458045308 -0.290953623 0 1.9105323061 3.2450647162 0.7123183501 0 -0.1636533359 1.4382446402 0.8217298667 0 1.07388828 3.20318498 1.8294428203 0 0.0208044301 2.2955339751 1.8969039061 0 -2.1252704346 0.3227005333 -0.0069439193 0 -1.8063642059 -2.0206992382 0.5452533411 0 -3.7715122751 -1.297518324 -0.8130051024 0 -2.4131645628 -2.8848098994 1.4428563893 0 -1.6353250319 -3.927434345 1.9599465954 0 0.1978268596 -3.0998246494 0.683433625 0 -0.3092457537 -4.0476229343 1.5873090411 0 2.0688303193 -2.1626476103 -0.4720498019 0 0.9210334632 2.0514215022 -2.9958397778 0 1.2884169917 3.7588014512 -2.7181980688 0 2.3417690816 2.7814166241 -3.7564607064 0 2.4532510051 0.2364455809 -2.0252635161 0 3.8728777646 1.0093396046 -2.7315489145 0 3.8190862363 0.6843630178 -0.9909227578 0 4.3529600261 3.3826294794 -2.4334841198 0 3.3819862737 4.4335580107 -1.401209564 0 4.4177066198 3.1875400213 -0.6795094571 0 0.4697857282 0.7571705164 -1.0922201117 0 2.713654413 3.969377493 0.6991853975 0 1.2437762342 3.8881420948 2.652953703 0 -0.6438527091 2.246373043 2.7507667159 0 -3.987375315 -2.3525146325 -0.6610703025 0 -3.6119224363 -1.1157028374 -1.8779813226 0 -4.6174265223 -0.6991113512 -0.4727094911 0 -3.4453322709 -2.7473497461 1.7364272613 0 -2.0684389669 -4.6281493562 2.6644611749 0 0.3347082379 -4.8274825257 1.9726561466 0 1.9670083326 -1.1962750543 0.0237956924 0 1.5887974475 -2.1288402865 -1.4518373661 0 3.1207108765 -2.4235419335 -0.5787597258