Gaussian 16 GINC-GARGANTILLA APULGAR Optimization prothiocarb CONF12 octanol EM64L-G16RevC.01 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 52 52 380 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C8H18N2OS)] C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 172.16339999999997 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8636,.8124,-.7024;-1.8367,-1.7753,-.0961;2.4866,.8255,-.0358;.1748,-.7713,-.4317;2.1623,-1.5152,.8046;3.1153,-.4607,.2519;1.0389,-1.9013,-.149;2.1319,1.5433,1.1734;3.3391,1.6419,-.8755;-1.1556,-.7987,-.35;-3.6145,.5195,-.3338;-3.9402,.5294,1.1458;2.7517,-2.4129,1.0073;1.7405,-1.208,1.7649;3.5361,-.8403,-.6836;3.9634,-.3383,.9451;.4449,-2.7058,.2822;1.4635,-2.2833,-1.083;1.45,.9604,1.7924;1.619,2.4714,.9171;3.0065,1.801,1.7894;2.8417,2.5849,-1.1075;3.5402,1.1328,-1.8194;4.3065,1.8801,-.4081;.6772,.1047,-.5723;-4.1395,1.3254,-.8492;-3.9204,-.4112,-.8104;-5.0119,.3788,1.2902;-3.4197,-.2646,1.6798;-3.6725,1.4808,1.605; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4608188/Gau-11320.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4608188/" chk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/octanol/CONF12/ #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 prothiocarb CONF12 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 -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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.7947 1.8131 1.2174 1.4602 1.4502 1.4486 1.4503 1.3332 1.0196 1.525 1.5233 1.0928 1.0929 1.0938 1.1022 1.0891 1.0948 1.0899 1.0909 1.1004 1.0911 1.091 1.1005 1.5151 1.0912 1.0895 1.0918 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 101.3064 112.1508 110.9287 110.3884 124.517 113.7504 121.1801 114.1531 107.3506 111.4249 107.7974 109.6693 106.0317 114.2942 107.6281 110.9339 108.0889 109.2501 106.2869 111.3444 109.137 109.6772 109.9713 109.6602 106.9478 111.2179 109.8866 112.8471 107.1158 107.7342 107.8117 110.0032 110.3074 113.1516 107.6553 107.6909 107.841 122.7108 111.2994 125.9774 113.8912 104.4362 108.6757 110.6752 111.863 106.8162 109.831 111.7983 111.3714 107.6772 107.8007 108.2065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 7.4253 -173.7809 78.3861 -160.7648 -47.0396 71.4938 -168.448 -52.5597 -164.5611 -44.5029 71.3854 -58.5869 -177.0219 62.6209 177.1671 58.7321 -61.6251 178.1662 59.5548 -61.3446 -56.8884 -175.4998 63.6008 -130.319 -8.7348 108.1229 41.211 162.7953 -80.347 177.3807 -3.8735 6.4471 -174.8071 62.3489 -57.4514 -172.7015 -178.2413 61.9584 -53.2917 -62.5571 177.6426 62.3925 -62.9862 175.9161 58.5818 177.8563 56.7586 -60.5757 62.8469 -58.2508 -175.5852 178.2223 -62.3132 58.8753 60.9259 -179.6096 -58.4212 -58.0604 61.4041 -177.4075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 392 A 380 A 590 392 860.0780230045 30 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= 380 RedAO= T EigKep= 1.91D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Berny optimization. local minimum Step number 22 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00319 0.00478 0.00565 0.00638 0.00718 0.00943 0.01032 0.01084 0.02013 0.02567 0.03087 0.03872 0.04425 0.04731 0.04916 0.05042 0.05207 0.05615 0.05632 0.05783 0.05834 0.06490 0.07293 0.07323 0.07566 0.07623 0.08659 0.09260 0.09772 0.11681 0.12527 0.12947 0.13840 0.14034 0.15283 0.15712 0.15922 0.15997 0.16006 0.16018 0.16030 0.16126 0.16139 0.16567 0.17333 0.17861 0.20576 0.21817 0.22185 0.22717 0.24033 0.24972 0.25175 0.26306 0.27927 0.29295 0.30689 0.31169 0.33273 0.33541 0.33632 0.34306 0.34402 0.34499 0.34582 0.34604 0.34672 0.34689 0.34700 0.34710 0.34835 0.34885 0.34912 0.34988 0.35076 0.37451 0.38376 0.38908 0.39225 0.44674 0.55748 0.59668 0.94097 -1.01906429e-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 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 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 3.44727 3.47291 2.32101 2.79236 2.76683 2.76405 2.76965 2.53101 1.93888 2.89808 2.89007 2.06817 2.06765 2.06829 2.08572 2.06301 2.07393 2.06239 2.06494 2.08619 2.06535 2.06529 2.08639 2.87814 2.06476 2.06100 2.07025 2.06391 2.06601 1.74327 1.95534 1.93572 1.93031 2.14256 1.99404 2.12534 1.99186 1.88298 1.93204 1.87944 1.91267 1.85915 1.98595 1.87538 1.92569 1.89329 1.91330 1.86575 1.92930 1.89860 1.91307 1.92648 1.92086 1.87458 1.93149 1.91196 1.95736 1.88031 1.88940 1.89125 1.91541 1.91942 1.96159 1.88823 1.88702 1.89041 2.13077 1.96567 2.18674 1.98791 1.81830 1.87198 1.94394 1.94953 1.88451 1.91307 1.93900 1.94223 1.88560 1.88759 1.89472 0.13049 -3.01202 1.35914 -2.80261 -0.80740 1.28357 -2.90334 -0.87530 -2.83336 -0.73708 1.29096 -1.03800 -3.10874 1.07379 3.07591 1.00517 -1.09548 3.11627 1.04104 -1.06647 -0.98646 -3.06169 1.11399 -2.84376 -0.72586 1.31908 0.51456 2.63246 -1.60578 -3.02518 0.11546 -0.11630 3.02433 1.16484 -0.92130 -2.95277 -3.03055 1.16649 -0.86497 -1.00262 -3.08877 1.16295 -1.04196 3.13991 1.07377 -3.13175 1.05013 -1.01601 1.13585 -0.96546 -3.03160 3.12870 -1.07187 1.04157 1.07852 -3.12205 -1.00861 -1.03033 1.05229 -3.11746 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00001 -0.00010 -0.00004 -0.00006 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00046 -0.00042 0.00009 0.00010 0.00010 0.00023 0.00024 0.00025 0.00026 0.00027 0.00029 0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00003 -0.00008 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00149 -0.00147 -0.00146 -0.00046 -0.00044 -0.00043 0.00041 0.00045 -0.00070 -0.00066 0.00022 0.00020 0.00019 0.00022 0.00020 0.00019 0.00024 0.00023 0.00021 0.00016 0.00011 0.00012 0.00014 0.00009 0.00010 0.00013 0.00008 0.00009 0.00008 0.00009 0.00008 0.00005 0.00006 0.00005 0.00007 0.00008 0.00007 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00004 -0.00005 -0.00008 -0.00007 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00020 0.00020 0.00019 0.00020 0.00019 0.00019 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00005 -0.00008 -0.00008 -0.00012 -0.00010 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00005 0.00000 -0.00010 -0.00003 -0.00006 -0.00002 0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00005 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00052 -0.00047 0.00004 0.00002 0.00003 0.00029 0.00028 0.00030 0.00032 0.00031 0.00033 0.00024 0.00022 0.00022 0.00018 0.00017 0.00016 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00147 -0.00147 -0.00146 -0.00051 -0.00052 -0.00051 0.00029 0.00035 -0.00074 -0.00068 0.00023 0.00023 0.00021 0.00023 0.00023 0.00021 0.00025 0.00025 0.00024 0.00011 0.00010 0.00011 0.00010 0.00008 0.00009 0.00008 0.00006 0.00007 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00008 0.00009 0.00008 3.44728 3.47290 2.32101 2.79236 2.76681 2.76403 2.76966 2.53103 1.93890 2.89809 2.89007 2.06816 2.06765 2.06829 2.08571 2.06302 2.07394 2.06239 2.06494 2.08620 2.06535 2.06529 2.08639 2.87815 2.06476 2.06100 2.07025 2.06391 2.06601 1.74328 1.95532 1.93577 1.93031 2.14247 1.99401 2.12528 1.99184 1.88300 1.93202 1.87943 1.91267 1.85917 1.98590 1.87540 1.92570 1.89330 1.91332 1.86576 1.92928 1.89863 1.91308 1.92647 1.92087 1.87457 1.93148 1.91197 1.95736 1.88032 1.88939 1.89125 1.91541 1.91942 1.96161 1.88822 1.88702 1.89041 2.13078 1.96569 2.18671 1.98791 1.81832 1.87198 1.94391 1.94953 1.88451 1.91307 1.93900 1.94222 1.88560 1.88760 1.89473 0.12997 -3.01249 1.35918 -2.80259 -0.80737 1.28386 -2.90306 -0.87500 -2.83304 -0.73677 1.29129 -1.03777 -3.10852 1.07401 3.07609 1.00534 -1.09532 3.11622 1.04101 -1.06651 -0.98649 -3.06171 1.11396 -2.84523 -0.72733 1.31762 0.51405 2.63194 -1.60629 -3.02489 0.11580 -0.11704 3.02366 1.16507 -0.92107 -2.95255 -3.03032 1.16672 -0.86476 -1.00237 -3.08851 1.16319 -1.04185 3.14001 1.07388 -3.13165 1.05021 -1.01592 1.13592 -0.96540 -3.03153 3.12877 -1.07179 1.04165 1.07859 -3.12198 -1.00854 -1.03025 1.05237 -3.11737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.005209 0.001382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.955147e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8242 1.8378 1.2282 1.4777 1.4641 1.4627 1.4656 1.3394 1.026 1.5336 1.5294 1.0944 1.0942 1.0945 1.1037 1.0917 1.0975 1.0914 1.0927 1.104 1.0929 1.0929 1.1041 1.523 1.0926 1.0906 1.0955 1.0922 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 99.8818 112.0325 110.9085 110.5986 122.7596 114.2502 121.7732 114.1252 107.8865 110.6977 107.6837 109.5879 106.5217 113.7865 107.4512 110.3341 108.4776 109.624 106.8998 110.5408 108.782 109.611 110.3789 110.0574 107.4053 110.6664 109.547 112.1487 107.7336 108.2547 108.3606 109.7451 109.9745 112.391 108.1874 108.1185 108.3125 122.0841 112.6249 125.291 113.8989 104.1811 107.2564 111.3793 111.6997 107.9745 109.6108 111.0966 111.2817 108.0367 108.1511 108.5597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 7.4766 -172.5763 77.873 -160.5779 -46.2606 73.543 -166.3492 -50.1511 -162.3395 -42.2317 73.9664 -59.4732 -178.1175 61.5239 176.2365 57.5922 -62.7664 178.5493 59.6473 -61.104 -56.5198 -175.4218 63.8269 -162.9352 -41.5888 75.5779 29.4824 150.8288 -92.0045 -173.33 6.6152 -6.6637 173.2815 66.7405 -52.7867 -169.181 -173.6377 66.8352 -49.5592 -57.4462 -176.9733 66.6324 -59.7 179.9038 61.5227 -179.436 60.1678 -58.2133 65.0793 -55.3169 -173.698 179.2613 -61.4136 59.6776 61.7945 -178.8804 -57.7892 -59.0334 60.2917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0275142287 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8636,.8124,-.7023;-1.8367,-1.7753,-.0961;2.4866,.8255,-.0358;.1748,-.7713,-.4317;2.1623,-1.5153,.8046;3.1153,-.4607,.2519;1.0389,-1.9013,-.149;2.1319,1.5433,1.1734;3.3391,1.6418,-.8755;-1.1556,-.7987,-.35;-3.6145,.5195,-.3338;-3.9402,.5294,1.1458;2.7517,-2.4129,1.0073;1.7405,-1.208,1.7649;3.5361,-.8403,-.6836;3.9634,-.3383,.9451;.4449,-2.7058,.2822;1.4635,-2.2833,-1.083;1.45,.9604,1.7924;1.619,2.4714,.9171;3.0065,1.801,1.7894;2.8417,2.5849,-1.1075;3.5402,1.1328,-1.8194;4.3065,1.8802,-.4081;.6772,.1047,-.5723;-4.1395,1.3254,-.8492;-3.9204,-.4112,-.8104;-5.0119,.3788,1.2902;-3.4197,-.2646,1.6798;-3.6725,1.4808,1.605; 0.000000 2.657897 0.000000 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4.703794 7.287229 7.817805 2.438805 3.058567 0.000000 6.163762 6.065464 2.120667 4.054174 2.156119 1.102193 3.491819 2.635666 2.761378 5.300344 7.732819 7.953576 2.403411 2.523860 1.757086 0.000000 4.321669 2.492943 4.091428 2.079646 2.154039 3.488884 1.089069 4.657767 5.349682 2.568825 5.221294 5.517391 2.435703 2.473892 3.737486 4.292368 0.000000 4.560508 3.481823 3.436295 2.090704 2.154352 2.798584 1.094772 4.492299 4.355234 3.098594 5.848408 6.486796 2.458702 3.056647 2.556894 3.761085 1.754907 0.000000 4.150384 4.674706 2.105934 3.093807 2.759008 2.676971 3.482450 1.089851 3.339308 3.804439 5.510433 5.445903 3.700066 2.187982 3.704771 2.953241 4.090521 4.334735 0.000000 4.183684 5.567969 2.090351 3.797354 4.025036 3.358357 4.537955 1.090917 2.619219 4.471824 5.724019 5.893049 5.014733 3.777737 4.147849 3.659354 5.346488 5.160574 1.754335 0.000000 5.559127 6.308832 2.133833 4.423643 3.560923 2.737063 4.619093 1.100393 2.690341 5.353387 7.070235 7.091345 4.293522 3.264623 3.656928 2.491016 5.398622 5.226226 1.768964 1.770696 0.000000 5.044402 6.474669 2.090523 4.339738 4.574808 3.346414 4.928947 2.606074 1.091102 5.291593 6.822586 7.436181 5.427576 4.883588 3.520441 3.743806 5.972246 5.059604 3.603531 2.367917 3.005643 0.000000 5.527366 6.351199 2.094246 4.108227 3.974451 2.647652 4.272312 3.332975 1.091047 5.285889 7.333049 8.069246 4.602629 4.643863 2.276641 3.159983 5.360318 4.065141 4.176570 3.601514 3.708743 1.761529 0.000000 6.268769 7.155329 2.136167 4.909395 4.194902 2.708215 5.004396 2.710006 1.100533 6.083979 8.037444 8.499870 4.780335 4.565470 2.840803 2.621137 6.034905 5.086548 3.721320 3.054286 2.554557 1.769596 1.771245 0.000000 2.640712 3.174998 2.020244 1.019615 2.593423 2.635028 2.081830 2.689419 3.088784 2.055404 4.318316 4.944917 3.624530 2.883777 3.013144 3.646622 2.946760 2.565522 2.630842 2.950640 3.725693 3.335101 3.287737 4.043689 0.000000 2.337617 3.935048 6.694549 4.814987 7.107580 7.552140 6.141466 6.593056 7.485352 3.696545 1.091172 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7.535886 6.046160 7.911421 7.877305 6.019269 6.911816 5.152311 5.427230 6.689218 7.142314 7.991968 8.238822 5.055150 2.503110 3.078242 1.762765 1.765227 0.000000 C8H18N2OS 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 0 172.16339999999997 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6.556327 4.115549 6.509347 7.037516 5.153790 7.155408 7.224726 2.801588 1.090636 2.176580 7.281875 6.692235 7.052315 8.115778 5.132289 5.297754 6.896636 7.042144 8.247709 7.128896 7.002454 8.311494 4.633116 1.766012 0.000000 3.781585 4.036790 7.969217 5.586522 7.819533 8.541772 6.630597 8.157000 8.828402 4.348138 2.154037 1.095530 8.612361 7.668628 8.817131 9.529643 6.357044 7.082795 7.670555 7.924839 9.238481 8.621232 8.854622 9.876490 6.086839 2.519400 2.505613 0.000000 3.049970 2.774380 6.632077 4.165797 6.211264 7.067812 5.096863 6.773254 7.669662 3.061291 2.170250 1.092174 6.974523 5.990576 7.436309 8.010719 4.744693 5.689469 6.172897 6.698229 7.824892 7.606876 7.772763 8.663379 4.762043 3.082750 2.534052 1.770302 0.000000 3.038350 4.101341 6.904150 4.933422 7.080973 7.666142 6.144410 6.859268 7.770728 3.938284 2.173401 1.093287 7.990681 6.780538 8.097130 8.577258 6.024016 6.780865 6.380086 6.502983 7.915856 7.460115 7.980477 8.772069 5.206318 2.518313 3.086357 1.772486 1.774329 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9126,-1.0441,-.3269;1.9535,1.6405,-.4155;-2.5363,-.7579,.0059;-.0884,.6727,-.1037;-2.2479,1.7041,.4733;-3.0926,.5993,-.173;-.8783,1.9051,-.177;-2.709,-1.2462,1.3754;-3.1247,-1.6937,-.952;1.2383,.6504,-.2858;3.7112,-.6674,-.35;4.2777,-.2788,1.0094;-2.7997,2.645,.3838;-2.1217,1.5181,1.5441;-3.1502,.7912,-1.249;-4.1242,.6454,.2168;-.3314,2.7038,.3277;-1,2.2027,-1.2263;-2.2128,-.583,2.0861;-2.2551,-2.2356,1.4707;-3.7731,-1.323,1.6588;-2.6819,-2.6841,-.8203;-2.9196,-1.3613,-1.9728;-4.2181,-1.7875,-.8309;-.6481,-.1872,-.1025;4.1719,-1.584,-.7262;3.868,.1169,-1.0914;5.3517,-.0831,.9178;3.8002,.6267,1.3899;4.1385,-1.0793,1.7408; 1.3599207 0.3773441 0.3283596 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= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 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= 380 RedAO= T EigKep= 2.33D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 -1.71609525e+00 -7.93057628e-01 3.25280630e-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 16 8 7 7 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 0.001560563 0.011504762 -0.005066446 -0.010222762 -0.013820792 0.003977688 -0.002922974 0.000632037 -0.001928344 0.004337934 0.001607133 -0.001188687 0.001341454 -0.002544851 0.003353156 0.004286578 -0.006015651 -0.000268468 0.002283711 -0.007064929 0.000564611 -0.004836255 0.003994425 0.006560870 0.002380388 0.004536403 -0.007127162 0.004794159 0.005638974 -0.002167645 -0.006428507 -0.000664691 -0.001061589 -0.001531884 -0.000536856 0.003705343 0.000856772 -0.001491302 0.000241278 -0.000694750 0.001072960 0.000466892 0.000015235 -0.000154615 -0.001093572 0.001344574 0.001100551 0.001467042 -0.001903770 0.000089568 0.000148300 0.000477840 0.000032453 -0.001765737 -0.000779810 -0.001107448 0.000140372 -0.000606873 0.001349143 -0.000878353 0.002890648 -0.000076133 0.000826706 -0.000887488 0.001374655 -0.000078249 0.000179026 -0.001110210 -0.001256154 0.002107741 -0.000048287 0.002208799 0.000885207 0.002104266 0.000030098 0.000032432 0.001470720 -0.000816438 0.001333033 -0.001898927 -0.000125784 -0.002548927 -0.000421805 0.000107516 0.001489153 -0.001769757 0.000277147 0.000767554 0.002218203 0.000746809 0.013820792 0.003322725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -898.842871753989 -898.842889386134 -0.000017632144 -898.842889521545 -0.000000135411 -898.842889586462 -0.000000064917 -898.842889596264 -0.000000009802 -898.842889598154 -0.000000001889 -898.842889598247 -0.000000000093 -898.842889598235 0.000000000011 -898.842889598 8 8.959706892411e+02 -3.811188654781e+03 1.167027062173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 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) PT19853.800S 2022-12-16T23:19:52.000 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 S O N N 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 0.231697 -0.437472 -0.112717 -0.038692 -0.351796 -0.241261 -0.297599 -0.459134 -0.338490 -0.202096 -0.263793 -0.612144 0.171969 0.170105 0.161684 0.146369 0.188151 0.169448 0.161329 0.161205 0.139750 0.149888 0.153713 0.131235 0.349372 0.194882 0.203584 0.152112 0.162566 0.156135 -0.00000 -88.84863 -19.10472 -14.33259 -14.31244 -10.29619 -10.20117 -10.19690 -10.19093 -10.18141 -10.18084 -10.16814 -10.15737 -7.93538 -5.89903 -5.89521 -5.88974 -1.05245 -0.93423 -0.91793 -0.80286 -0.77906 -0.71959 -0.70318 -0.68790 -0.63291 -0.60217 -0.58751 -0.56969 -0.50161 -0.48415 -0.47118 -0.46987 -0.45913 -0.45016 -0.44023 -0.42900 -0.42062 -0.40235 -0.39554 -0.38943 -0.38104 -0.37639 -0.36561 -0.35845 -0.34840 -0.34390 -0.33707 -0.32944 -0.27435 -0.26868 -0.24057 -0.22829 0.00203 0.00693 0.01219 0.01842 0.02603 0.02638 0.03433 0.03886 0.04142 0.05155 0.05251 0.05391 0.06137 0.06686 0.07183 0.07456 0.07917 0.08494 0.08756 0.09186 0.09778 0.09926 0.10515 0.10893 0.11304 0.11670 0.12351 0.12834 0.13087 0.13360 0.14043 0.14835 0.14975 0.15977 0.16092 0.16773 0.17501 0.17992 0.18761 0.18930 0.19508 0.20024 0.20439 0.20552 0.21143 0.21865 0.22258 0.22914 0.23068 0.23233 0.23805 0.24114 0.24459 0.24776 0.25221 0.26004 0.26225 0.26360 0.26889 0.27392 0.27656 0.28134 0.29043 0.29563 0.30081 0.30580 0.30757 0.31715 0.32232 0.33258 0.33670 0.34744 0.35267 0.35717 0.35804 0.36049 0.38228 0.39704 0.40284 0.40896 0.42521 0.43598 0.44359 0.45775 0.46566 0.48168 0.49623 0.51378 0.52482 0.52984 0.53287 0.54200 0.55206 0.55629 0.57169 0.57453 0.58475 0.58864 0.60365 0.61199 0.62383 0.63774 0.64058 0.65223 0.65678 0.66117 0.66519 0.67503 0.68002 0.69113 0.70259 0.70594 0.71745 0.72462 0.73535 0.74194 0.74284 0.75372 0.76220 0.76462 0.77835 0.78488 0.79417 0.81053 0.83339 0.84705 0.85481 0.86438 0.87619 0.89279 0.90122 0.90630 0.93418 0.93805 0.95428 0.97787 0.99341 0.99990 1.03556 1.04699 1.06131 1.07915 1.09363 1.11880 1.12054 1.12822 1.14611 1.15804 1.19383 1.21015 1.22039 1.22948 1.25443 1.26931 1.30929 1.35205 1.36628 1.38847 1.40211 1.41042 1.42170 1.45451 1.46813 1.47641 1.48612 1.49891 1.51560 1.53995 1.54102 1.54779 1.55332 1.56370 1.57047 1.57999 1.58092 1.58923 1.60517 1.61467 1.61676 1.62736 1.63616 1.63918 1.65726 1.66402 1.67724 1.68504 1.69897 1.70688 1.71823 1.72764 1.73176 1.74248 1.75282 1.75663 1.78132 1.79035 1.81029 1.81581 1.81697 1.83346 1.86210 1.87658 1.87871 1.89211 1.93165 1.96143 1.97165 2.00894 2.03079 2.03575 2.04878 2.05354 2.05945 2.07929 2.08381 2.10880 2.12791 2.13540 2.16075 2.17405 2.18399 2.19775 2.22151 2.23064 2.28438 2.29365 2.29795 2.33866 2.35198 2.40354 2.42254 2.43185 2.44210 2.46504 2.47274 2.47925 2.49738 2.50540 2.51236 2.52648 2.54212 2.55014 2.56618 2.58303 2.59264 2.59705 2.61470 2.62345 2.63035 2.63772 2.66139 2.66457 2.68285 2.68882 2.69659 2.70222 2.71788 2.73194 2.76276 2.76791 2.77697 2.78595 2.81540 2.81885 2.84192 2.85180 2.87291 2.88458 2.89079 2.92019 2.92712 2.94117 2.98175 3.01608 3.07283 3.08836 3.09583 3.16130 3.16540 3.19162 3.30574 3.34368 3.36602 3.43208 3.54580 3.57374 3.61646 3.65245 3.72149 3.76094 3.76239 3.77288 3.79581 3.80855 3.80979 3.82532 3.83105 3.84038 3.87721 3.96115 3.98797 4.09323 4.16773 4.24837 4.37675 4.82952 4.86249 4.86457 4.92038 5.06033 5.22579 5.73999 7.95087 17.33208 17.48095 17.50461 23.82428 23.85065 23.86264 23.91943 23.93774 23.94833 23.96337 23.96622 35.52623 35.60839 49.98629 189.12010 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 S O N N 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 0.115212 -0.432833 -0.144022 -0.071723 -0.438045 -0.208862 -0.236773 -0.402129 -0.362627 -0.142035 -0.194672 -0.625417 0.176509 0.170055 0.162784 0.148176 0.182379 0.175120 0.156601 0.155861 0.139744 0.151427 0.156371 0.134861 0.371074 0.191378 0.198921 0.152409 0.162850 0.157403 -0.00000 -1.86965029e+00 -6.71394300e-01 2.81644674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7522 -1.7065 0.7159 5.0998 -72.2133 -85.9307 -83.5565 -8.6077 1.2916 1.1427 8.3535 -5.3639 -2.9897 -8.6077 1.2916 1.1427 17.8677 -4.4590 -1.2971 -22.7551 -21.6827 -2.0395 -6.2110 2.3043 3.1993 4.1113 -3387.9003 -882.0693 -370.4234 -70.5783 -12.6657 -33.7734 6.2724 1.2587 -4.1916 -751.8725 -662.7573 -212.4858 10.4165 6.3696 3.0334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -898.8428896 5.85E-9 1.842E-6 6.5444152,-4.5267209,-2.0176944,-6.1557269,0.2584736,-0.807126 C01 [X(C8H18N2O1S1)] 1.8418511 0.7538209 0.2549993 0.000000698 -0.000000440 0.000000191 0.000002643 0.000000094 -0.000000910 -0.000000343 0.000001396 -0.000000316 0.000001295 -0.000002743 0.000000174 -0.000000403 -0.000000853 0.000004472 0.000000682 0.000001986 0.000000123 -0.000000223 -0.000000946 -0.000000054 -0.000000473 0.000001446 0.000001572 0.000001314 -0.000000570 0.000003786 -0.000000466 -0.000000237 -0.000002363 -0.000000985 -0.000001024 -0.000008609 -0.000001473 -0.000001366 0.000000955 0.000000283 0.000000697 0.000000852 -0.000001254 0.000001341 0.000000998 0.000001514 0.000000550 0.000002803 -0.000000553 0.000000592 0.000003425 -0.000000063 0.000000585 0.000000576 0.000001258 0.000000048 0.000000733 -0.000000367 -0.000001121 0.000000328 -0.000002171 0.000000296 0.000001309 -0.000000986 0.000001739 0.000001609 -0.000000390 0.000000209 0.000001883 0.000000897 0.000000643 0.000002051 0.000000365 0.000001194 0.000002755 -0.000000156 0.000001216 0.000000035 0.000000193 -0.000001121 -0.000002096 0.000001512 -0.000000755 -0.000002383 -0.000000123 -0.000001717 -0.000005164 -0.000000830 -0.000000286 -0.000004211 -0.000001396 -0.000000852 -0.000004521 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8902,.98,-.4734;-1.8695,-1.6915,-.1919;2.5469,.8622,.0596;.1369,-.6355,.0584;2.2932,-1.5194,.8515;3.1392,-.4912,.0904;.9556,-1.8445,.1851;2.6537,1.5381,1.354;3.153,1.6732,-.996;-1.1816,-.6741,-.1738;-3.6779,.5554,-.5105;-4.29,.3417,.8677;2.8684,-2.4484,.9131;2.1201,-1.1917,1.881;3.2441,-.8273,-.9459;4.1549,-.4557,.5207;.4062,-2.5809,.7747;1.1257,-2.2798,-.8079;2.1439,.9655,2.1307;2.1751,2.5186,1.295;3.7037,1.6817,1.6632;2.6839,2.6601,-1.0187;2.9964,1.1986,-1.9679;4.2384,1.8123,-.8488;.6774,.2312,-.0385;-4.1427,1.3989,-1.0263;-3.7877,-.3272,-1.1418;-5.355,.1064,.7645;-3.8087,-.4899,1.387;-4.1977,1.2384,1.4862; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization prothiocarb CONF12 octanol EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8902,.98,-.4734;-1.8695,-1.6915,-.1919;2.5469,.8622,.0596;.1369,-.6355,.0584;2.2932,-1.5194,.8515;3.1392,-.4912,.0904;.9556,-1.8445,.1851;2.6537,1.5381,1.354;3.153,1.6732,-.996;-1.1816,-.6741,-.1738;-3.6779,.5554,-.5105;-4.29,.3417,.8677;2.8684,-2.4484,.9131;2.1201,-1.1917,1.881;3.2441,-.8273,-.9459;4.1549,-.4557,.5207;.4062,-2.5809,.7747;1.1257,-2.2798,-.8079;2.1439,.9655,2.1307;2.1751,2.5186,1.295;3.7037,1.6817,1.6632;2.6839,2.6601,-1.0187;2.9964,1.1986,-1.9679;4.2384,1.8123,-.8488;.6774,.2312,-.0385;-4.1427,1.3989,-1.0263;-3.7877,-.3272,-1.1418;-5.355,.1064,.7645;-3.8087,-.4899,1.387;-4.1977,1.2384,1.4862; Optimization prothiocarb CONF12 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 13.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/octanol/CONF12/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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8242 1.8378 1.2282 1.4777 1.4641 1.4627 1.4656 1.3394 1.026 1.5336 1.5294 1.0944 1.0942 1.0945 1.1037 1.0917 1.0975 1.0914 1.0927 1.104 1.0929 1.0929 1.1041 1.523 1.0926 1.0906 1.0955 1.0922 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 99.8818 112.0325 110.9085 110.5986 122.7596 114.2502 121.7732 114.1252 107.8865 110.6977 107.6837 109.5879 106.5217 113.7865 107.4512 110.3341 108.4776 109.624 106.8998 110.5408 108.782 109.611 110.3789 110.0574 107.4053 110.6664 109.547 112.1487 107.7336 108.2547 108.3606 109.7451 109.9745 112.391 108.1874 108.1185 108.3125 122.0841 112.6249 125.291 113.8989 104.1811 107.2564 111.3793 111.6997 107.9745 109.6108 111.0966 111.2817 108.0367 108.1511 108.5597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 7.4766 -172.5763 77.873 -160.5779 -46.2606 73.543 -166.3492 -50.1511 -162.3395 -42.2317 73.9664 -59.4732 -178.1175 61.5239 176.2365 57.5922 -62.7664 178.5493 59.6473 -61.104 -56.5198 -175.4218 63.8269 -162.9352 -41.5888 75.5779 29.4824 150.8288 -92.0045 -173.33 6.6152 -6.6637 173.2815 66.7405 -52.7867 -169.181 -173.6377 66.8352 -49.5592 -57.4462 -176.9733 66.6324 -59.7 179.9038 61.5227 -179.436 60.1678 -58.2133 65.0793 -55.3169 -173.698 179.2613 -61.4136 59.6776 61.7945 -178.8804 -57.7892 -59.0334 60.2917 -178.6171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00245 0.00286 0.00293 0.00424 0.00451 0.00517 0.00602 0.00781 0.01867 0.01989 0.02587 0.03819 0.03883 0.04139 0.04454 0.04501 0.04512 0.04545 0.04770 0.04895 0.05625 0.06093 0.06128 0.06167 0.06202 0.06671 0.07267 0.08036 0.08600 0.09007 0.10838 0.11425 0.12183 0.12239 0.12433 0.12458 0.13079 0.13283 0.13778 0.14609 0.15879 0.16247 0.16351 0.16574 0.16937 0.17348 0.18077 0.19200 0.19874 0.21491 0.22404 0.22731 0.24054 0.25471 0.26564 0.27620 0.30187 0.30213 0.30334 0.30400 0.31333 0.32297 0.32970 0.32997 0.33002 0.33165 0.33353 0.33367 0.33450 0.33459 0.33584 0.33685 0.34152 0.34331 0.34430 0.35116 0.35291 0.35943 0.38670 0.39228 0.48112 0.55700 0.74617 Angle between quadratic step and forces= 66.92 degrees. 1 2 3 0.00183287 0.00000177 0.00000000 0.00000099 0.00000001 0.00000001 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 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 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 3.44727 3.47291 2.32101 2.79236 2.76683 2.76405 2.76965 2.53101 1.93888 2.89808 2.89007 2.06817 2.06765 2.06829 2.08572 2.06301 2.07393 2.06239 2.06494 2.08619 2.06535 2.06529 2.08639 2.87814 2.06476 2.06100 2.07025 2.06391 2.06601 1.74327 1.95534 1.93572 1.93031 2.14256 1.99404 2.12534 1.99186 1.88298 1.93204 1.87944 1.91267 1.85915 1.98595 1.87538 1.92569 1.89329 1.91330 1.86575 1.92930 1.89860 1.91307 1.92648 1.92086 1.87458 1.93149 1.91196 1.95736 1.88031 1.88940 1.89125 1.91541 1.91942 1.96159 1.88823 1.88702 1.89041 2.13077 1.96567 2.18674 1.98791 1.81830 1.87198 1.94394 1.94953 1.88451 1.91307 1.93900 1.94223 1.88560 1.88759 1.89472 0.13049 -3.01202 1.35914 -2.80261 -0.80740 1.28357 -2.90334 -0.87530 -2.83336 -0.73708 1.29096 -1.03800 -3.10874 1.07379 3.07591 1.00517 -1.09548 3.11627 1.04104 -1.06647 -0.98646 -3.06169 1.11399 -2.84376 -0.72586 1.31908 0.51456 2.63246 -1.60578 -3.02518 0.11546 -0.11630 3.02433 1.16484 -0.92130 -2.95277 -3.03055 1.16649 -0.86497 -1.00262 -3.08877 1.16295 -1.04196 3.13991 1.07377 -3.13175 1.05013 -1.01601 1.13585 -0.96546 -3.03160 3.12870 -1.07187 1.04157 1.07852 -3.12205 -1.00861 -1.03033 1.05229 -3.11746 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00003 0.00007 -0.00000 -0.00010 -0.00002 -0.00003 -0.00003 0.00005 -0.00003 0.00001 -0.00002 0.00003 -0.00010 0.00004 0.00001 0.00001 0.00004 0.00000 -0.00005 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00063 -0.00056 0.00009 0.00007 0.00009 0.00068 0.00065 0.00068 0.00070 0.00068 0.00071 0.00079 0.00075 0.00074 0.00072 0.00068 0.00066 0.00007 0.00009 0.00007 0.00008 0.00010 0.00008 -0.00163 -0.00164 -0.00162 -0.00089 -0.00089 -0.00088 0.00008 0.00015 -0.00072 -0.00065 0.00040 0.00041 0.00038 0.00043 0.00043 0.00041 0.00048 0.00048 0.00046 0.00015 0.00013 0.00014 0.00010 0.00008 0.00009 0.00007 0.00005 0.00006 0.00009 0.00009 0.00010 0.00010 0.00010 0.00011 0.00009 0.00009 0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00003 0.00007 -0.00000 -0.00010 -0.00002 -0.00003 -0.00003 0.00005 -0.00003 0.00001 -0.00002 0.00003 -0.00010 0.00004 0.00001 0.00001 0.00004 0.00000 -0.00005 0.00004 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00063 -0.00056 0.00009 0.00007 0.00009 0.00068 0.00065 0.00068 0.00070 0.00068 0.00071 0.00079 0.00075 0.00074 0.00072 0.00068 0.00066 0.00007 0.00009 0.00007 0.00008 0.00010 0.00008 -0.00163 -0.00164 -0.00162 -0.00089 -0.00089 -0.00088 0.00008 0.00015 -0.00072 -0.00065 0.00040 0.00041 0.00038 0.00043 0.00043 0.00041 0.00048 0.00048 0.00046 0.00015 0.00013 0.00014 0.00010 0.00008 0.00009 0.00007 0.00005 0.00006 0.00009 0.00009 0.00010 0.00010 0.00010 0.00011 0.00009 0.00009 0.00009 3.44726 3.47292 2.32101 2.79237 2.76682 2.76404 2.76966 2.53102 1.93891 2.89810 2.89006 2.06816 2.06765 2.06829 2.08570 2.06303 2.07393 2.06239 2.06494 2.08619 2.06535 2.06529 2.08639 2.87814 2.06476 2.06100 2.07025 2.06390 2.06601 1.74327 1.95530 1.93579 1.93031 2.14246 1.99402 2.12532 1.99183 1.88303 1.93201 1.87944 1.91265 1.85918 1.98585 1.87542 1.92571 1.89330 1.91334 1.86575 1.92925 1.89864 1.91308 1.92647 1.92088 1.87457 1.93147 1.91198 1.95734 1.88033 1.88938 1.89126 1.91540 1.91942 1.96160 1.88822 1.88702 1.89042 2.13078 1.96570 2.18671 1.98790 1.81831 1.87197 1.94392 1.94954 1.88452 1.91306 1.93900 1.94222 1.88560 1.88760 1.89474 0.12986 -3.01259 1.35923 -2.80254 -0.80731 1.28424 -2.90269 -0.87462 -2.83265 -0.73640 1.29167 -1.03721 -3.10798 1.07453 3.07662 1.00586 -1.09482 3.11635 1.04113 -1.06640 -0.98637 -3.06159 1.11407 -2.84538 -0.72750 1.31746 0.51368 2.63157 -1.60666 -3.02510 0.11561 -0.11702 3.02368 1.16524 -0.92089 -2.95238 -3.03012 1.16693 -0.86456 -1.00215 -3.08828 1.16341 -1.04181 3.14005 1.07391 -3.13165 1.05021 -1.01593 1.13592 -0.96541 -3.03154 3.12879 -1.07178 1.04167 1.07862 -3.12195 -1.00851 -1.03024 1.05238 -3.11736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.008201 0.001833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046891e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8242 1.8378 1.2282 1.4777 1.4641 1.4627 1.4656 1.3394 1.026 1.5336 1.5294 1.0944 1.0942 1.0945 1.1037 1.0917 1.0975 1.0914 1.0927 1.104 1.0929 1.0929 1.1041 1.523 1.0926 1.0906 1.0955 1.0922 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 99.8818 112.0325 110.9085 110.5986 122.7596 114.2502 121.7732 114.1252 107.8865 110.6977 107.6837 109.5879 106.5217 113.7865 107.4512 110.3341 108.4776 109.624 106.8998 110.5408 108.782 109.611 110.3789 110.0574 107.4053 110.6664 109.547 112.1487 107.7336 108.2547 108.3606 109.7451 109.9745 112.391 108.1874 108.1185 108.3125 122.0841 112.6249 125.291 113.8989 104.1811 107.2564 111.3793 111.6997 107.9745 109.6108 111.0966 111.2817 108.0367 108.1511 108.5597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 7.4766 -172.5763 77.873 -160.5779 -46.2606 73.543 -166.3492 -50.1511 -162.3395 -42.2317 73.9664 -59.4732 -178.1175 61.5239 176.2365 57.5922 -62.7664 178.5493 59.6473 -61.104 -56.5198 -175.4218 63.8269 -162.9352 -41.5888 75.5779 29.4824 150.8288 -92.0045 -173.33 6.6152 -6.6637 173.2815 66.7405 -52.7867 -169.181 -173.6377 66.8352 -49.5592 -57.4462 -176.9733 66.6324 -59.7 179.9038 61.5227 -179.436 60.1678 -58.2133 65.0793 -55.3169 -173.698 179.2613 -61.4136 59.6776 61.7945 -178.8804 -57.7892 -59.0334 60.2917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 849.3758757381 30 30 30 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 -0.0271282787 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.686356 0.000000 4.470557 5.107728 0.000000 2.646027 2.281045 2.837486 0.000000 5.050027 4.294857 2.522572 2.461703 0.000000 5.270362 5.158145 1.477652 3.005920 1.533597 0.000000 4.063216 2.854190 3.142314 1.465637 1.529357 2.570632 0.000000 4.929263 5.768776 1.464142 3.568928 3.119390 2.439335 3.961271 0.000000 5.117389 6.098626 1.462673 3.941963 3.787524 2.421883 4.312537 2.406243 0.000000 1.824217 1.228228 4.039396 1.339350 3.720231 4.332719 2.463001 4.683762 4.997510 0.000000 1.837786 2.901727 6.258351 4.036547 6.466273 6.923005 5.264194 6.673126 6.938750 2.802841 0.000000 2.822239 3.333967 6.904182 4.605093 6.841217 7.516006 5.723765 7.062809 7.787502 3.431967 1.523045 0.000000 6.026647 4.923525 3.433950 3.388001 1.094427 2.140253 2.133907 4.016554 4.551248 4.553280 7.341827 7.683051 0.000000 5.132384 4.523564 2.778169 2.750300 1.094151 2.176055 2.158260 2.830967 4.189509 3.923162 6.510528 6.668364 1.753854 0.000000 5.463589 5.240621 2.086001 3.271164 2.147975 1.094494 2.747934 3.351565 2.502692 4.495213 7.072134 7.837009 2.495021 3.063888 0.000000 6.292287 6.190985 2.129576 4.048571 2.169572 1.103713 3.503886 2.631203 2.799359 5.386002 7.964802 8.489610 2.404221 2.555962 1.765908 0.000000 4.417095 2.627488 4.116912 2.090508 2.166459 3.507714 1.091700 4.727885 5.364524 2.656430 5.307226 5.532072 2.469670 2.467998 3.753603 4.316757 0.000000 4.453556 3.113980 3.555892 2.105298 2.166718 2.838971 1.097478 4.645927 4.446544 2.881745 5.585796 6.245802 2.455011 3.066351 2.572228 3.777366 1.764384 0.000000 4.801548 5.344216 2.112509 3.299312 2.798828 2.697302 3.618493 1.091369 3.360891 4.365533 6.405958 6.586286 3.696276 2.171783 3.726951 2.942196 4.175553 4.494886 0.000000 4.692667 6.024487 2.099603 3.953719 4.064027 3.382267 4.664330 1.092720 2.630526 4.859891 6.432060 6.835187 5.029736 3.756764 4.166488 3.655946 5.422639 5.343070 1.763976 0.000000 6.029008 6.773448 2.140380 4.546067 3.590981 2.741120 4.708572 1.103966 2.715616 5.726314 7.776949 8.144219 4.279952 3.288129 3.648735 2.465192 5.461918 5.333416 1.778942 1.781223 0.000000 4.903332 6.352430 2.100967 4.302156 4.595495 3.371728 4.972693 2.624800 1.092937 5.174287 6.720160 7.587460 5.464728 4.854157 3.532875 3.773834 5.989374 5.184132 3.616934 2.373212 3.031489 0.000000 5.114682 5.931558 2.103804 3.955595 3.978833 2.667006 4.249789 3.356745 1.092903 4.917480 6.861724 7.865522 4.649493 4.614726 2.282610 3.205012 5.340023 4.116356 4.192842 3.614354 3.730762 1.770481 0.000000 6.196182 7.072005 2.142124 4.861751 4.215979 2.719659 5.021679 2.727331 1.104071 6.001152 8.022512 8.822812 4.809847 4.578496 2.822283 2.650643 6.051544 5.141514 3.739134 3.058034 2.571513 1.778763 1.780916 0.000000 2.709612 3.194784 1.975602 1.026013 2.543174 2.568865 2.106194 2.748254 3.020762 2.072135 4.392675 5.050561 3.589830 2.791187 2.920977 3.588618 2.939885 2.664272 2.719442 3.041998 3.762766 3.299469 3.167999 3.979556 0.000000 2.356941 3.926140 6.798430 4.861091 7.311876 7.605626 6.162783 7.202553 7.300959 3.713774 1.092627 2.174114 8.229159 7.374703 7.715437 8.641987 6.306719 6.429419 7.048106 6.823297 8.299404 6.942170 7.203701 8.393145 5.056910 0.000000 2.399192 2.538357 6.556327 4.115549 6.509347 7.037516 5.153790 7.155408 7.224726 2.801588 1.090636 2.176580 7.281875 6.692235 7.052315 8.115778 5.132289 5.297754 6.896636 7.042144 8.247709 7.128896 7.002454 8.311494 4.633116 1.766012 0.000000 3.781585 4.036790 7.969217 5.586522 7.819533 8.541772 6.630597 8.157000 8.828402 4.348138 2.154037 1.095530 8.612361 7.668628 8.817131 9.529643 6.357044 7.082795 7.670555 7.924839 9.238481 8.621232 8.854622 9.876490 6.086839 2.519400 2.505613 0.000000 3.049970 2.774380 6.632077 4.165797 6.211264 7.067812 5.096863 6.773254 7.669662 3.061291 2.170250 1.092174 6.974523 5.990576 7.436309 8.010719 4.744693 5.689469 6.172897 6.698229 7.824892 7.606876 7.772763 8.663379 4.762043 3.082750 2.534052 1.770302 0.000000 3.038350 4.101341 6.904150 4.933422 7.080973 7.666142 6.144410 6.859268 7.770728 3.938284 2.173401 1.093287 7.990681 6.780538 8.097130 8.577258 6.024016 6.780865 6.380086 6.502983 7.915856 7.460115 7.980477 8.772069 5.206318 2.518313 3.086357 1.772486 1.774329 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9126,-1.0441,-.3269;1.9535,1.6405,-.4155;-2.5363,-.7579,.0059;-.0884,.6727,-.1037;-2.2479,1.7041,.4733;-3.0926,.5993,-.173;-.8783,1.9051,-.177;-2.709,-1.2462,1.3754;-3.1247,-1.6937,-.952;1.2383,.6504,-.2858;3.7112,-.6674,-.35;4.2777,-.2788,1.0094;-2.7997,2.645,.3838;-2.1217,1.5181,1.5441;-3.1502,.7912,-1.249;-4.1242,.6454,.2168;-.3314,2.7038,.3277;-1,2.2027,-1.2263;-2.2128,-.583,2.0861;-2.2551,-2.2356,1.4707;-3.7731,-1.323,1.6588;-2.6819,-2.6841,-.8203;-2.9196,-1.3613,-1.9728;-4.2181,-1.7875,-.8309;-.6481,-.1872,-.1025;4.1719,-1.584,-.7262;3.868,.1169,-1.0914;5.3517,-.0831,.9178;3.8002,.6267,1.3899;4.1385,-1.0793,1.7408; 1.3599207 0.3773441 0.3283596 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= 380 RedAO= T EigKep= 2.33D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.842889598234 -898.842889598 1 8.959706874971e+02 -3.811188653361e+03 1.167027062497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9284 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2650557408. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 72390 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.83D-14 1.08D-09 XBig12= 1.23D+02 2.62D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.83D-14 1.08D-09 XBig12= 1.62D+01 5.73D-01. 90 vectors produced by pass 2 Test12= 1.83D-14 1.08D-09 XBig12= 2.06D-01 5.17D-02. 90 vectors produced by pass 3 Test12= 1.83D-14 1.08D-09 XBig12= 6.27D-04 4.02D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 1.16D-06 1.68D-04. 67 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 1.62D-09 3.41D-06. 11 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 2.12D-12 1.68D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 2.45D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 531 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.140 -5.492 188.557 -0.726 -0.627 155.464 214.840 -1.049 205.354 -2.708 -1.593 166.705 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8786.800S 2022-12-16T23:38:14.000 -88.84863 -19.10472 -14.33259 -14.31244 -10.29618 -10.20117 -10.19690 -10.19093 -10.18141 -10.18084 -10.16814 -10.15737 -7.93538 -5.89903 -5.89521 -5.88974 -1.05245 -0.93423 -0.91793 -0.80286 -0.77906 -0.71959 -0.70318 -0.68790 -0.63291 -0.60217 -0.58751 -0.56969 -0.50161 -0.48415 -0.47118 -0.46987 -0.45913 -0.45016 -0.44023 -0.42900 -0.42062 -0.40235 -0.39554 -0.38943 -0.38104 -0.37639 -0.36561 -0.35845 -0.34840 -0.34390 -0.33707 -0.32944 -0.27435 -0.26868 -0.24057 -0.22829 0.00203 0.00693 0.01219 0.01842 0.02603 0.02638 0.03433 0.03886 0.04142 0.05155 0.05251 0.05391 0.06137 0.06686 0.07183 0.07456 0.07917 0.08494 0.08756 0.09186 0.09778 0.09926 0.10515 0.10893 0.11304 0.11670 0.12351 0.12834 0.13087 0.13360 0.14043 0.14835 0.14975 0.15977 0.16092 0.16773 0.17501 0.17992 0.18761 0.18930 0.19508 0.20024 0.20439 0.20552 0.21143 0.21865 0.22258 0.22914 0.23068 0.23233 0.23805 0.24114 0.24459 0.24776 0.25221 0.26004 0.26225 0.26360 0.26889 0.27392 0.27656 0.28134 0.29043 0.29563 0.30081 0.30580 0.30757 0.31715 0.32232 0.33258 0.33670 0.34744 0.35267 0.35717 0.35804 0.36049 0.38228 0.39704 0.40284 0.40896 0.42521 0.43598 0.44359 0.45775 0.46566 0.48168 0.49623 0.51378 0.52482 0.52984 0.53287 0.54200 0.55206 0.55629 0.57169 0.57453 0.58475 0.58864 0.60365 0.61199 0.62383 0.63774 0.64058 0.65223 0.65678 0.66117 0.66519 0.67503 0.68002 0.69113 0.70259 0.70594 0.71745 0.72462 0.73535 0.74194 0.74284 0.75372 0.76220 0.76462 0.77835 0.78488 0.79417 0.81053 0.83339 0.84705 0.85481 0.86438 0.87619 0.89279 0.90122 0.90630 0.93418 0.93805 0.95428 0.97787 0.99341 0.99990 1.03556 1.04699 1.06131 1.07915 1.09363 1.11880 1.12054 1.12822 1.14611 1.15804 1.19383 1.21015 1.22039 1.22948 1.25443 1.26931 1.30929 1.35205 1.36628 1.38847 1.40211 1.41042 1.42170 1.45451 1.46813 1.47641 1.48612 1.49891 1.51560 1.53995 1.54102 1.54779 1.55332 1.56370 1.57047 1.57999 1.58092 1.58923 1.60517 1.61467 1.61676 1.62736 1.63616 1.63918 1.65726 1.66402 1.67724 1.68504 1.69897 1.70688 1.71823 1.72764 1.73176 1.74248 1.75282 1.75663 1.78132 1.79035 1.81029 1.81581 1.81697 1.83346 1.86210 1.87658 1.87871 1.89211 1.93165 1.96143 1.97165 2.00894 2.03079 2.03575 2.04878 2.05354 2.05945 2.07929 2.08381 2.10880 2.12791 2.13540 2.16075 2.17405 2.18399 2.19775 2.22151 2.23064 2.28438 2.29365 2.29795 2.33866 2.35198 2.40354 2.42254 2.43185 2.44210 2.46504 2.47274 2.47925 2.49738 2.50540 2.51236 2.52648 2.54212 2.55014 2.56618 2.58303 2.59264 2.59705 2.61470 2.62345 2.63035 2.63772 2.66139 2.66457 2.68285 2.68882 2.69659 2.70222 2.71788 2.73194 2.76276 2.76791 2.77697 2.78595 2.81540 2.81885 2.84192 2.85180 2.87291 2.88458 2.89079 2.92019 2.92712 2.94117 2.98175 3.01608 3.07283 3.08836 3.09583 3.16130 3.16540 3.19162 3.30574 3.34368 3.36602 3.43208 3.54580 3.57374 3.61646 3.65245 3.72149 3.76094 3.76239 3.77288 3.79581 3.80855 3.80979 3.82532 3.83105 3.84038 3.87721 3.96115 3.98797 4.09323 4.16773 4.24837 4.37675 4.82952 4.86249 4.86457 4.92038 5.06033 5.22579 5.73999 7.95087 17.33208 17.48095 17.50461 23.82428 23.85065 23.86264 23.91943 23.93774 23.94833 23.96337 23.96622 35.52623 35.60839 49.98629 189.12010 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 S O N N 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 0.115212 -0.432833 -0.144022 -0.071723 -0.438044 -0.208862 -0.236773 -0.402129 -0.362627 -0.142035 -0.194672 -0.625417 0.176509 0.170055 0.162784 0.148176 0.182379 0.175120 0.156601 0.155861 0.139744 0.151427 0.156371 0.134861 0.371074 0.191378 0.198921 0.152409 0.162850 0.157403 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C C C C C C C 0.115212 -0.432833 -0.144022 0.299351 -0.091480 0.102099 0.120726 0.050077 0.080033 -0.142035 0.195627 -0.152755 -0.00000 -1.86965036e+00 -6.71393691e-01 2.81644094e-01 2.16140230e+02 -5.49206817e+00 1.88557297e+02 -7.25965598e-01 -6.26636476e-01 1.55464030e+02 -11.2573 -0.0027 -0.0015 -0.0009 4.7322 5.9075 18.8268 35.8724 53.6026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7297 35.8472 53.5076 63.8833 84.0732 100.6130 136.6608 161.3521 211.3159 235.7492 251.5651 281.4745 303.2960 309.9775 337.7677 382.9994 409.1337 421.4966 453.8706 473.1082 531.1383 643.4654 655.1492 765.7619 772.4319 785.5227 824.9421 877.0864 923.9962 931.5544 981.0383 1001.9111 1050.3780 1062.5269 1074.3104 1079.3084 1092.6258 1102.9418 1118.9368 1181.8808 1192.6056 1239.3805 1265.6856 1273.2848 1280.8161 1292.4971 1307.7526 1325.6423 1374.4296 1395.1226 1407.7236 1411.0538 1442.3504 1451.4780 1465.1436 1471.7982 1479.2131 1479.7721 1485.6150 1487.2990 1490.8894 1494.3705 1499.2980 1502.4170 1544.3476 1665.6263 2931.6718 2933.7418 2940.0734 3005.1316 3022.0086 3038.7883 3049.9644 3058.3416 3061.6927 3067.2614 3077.5722 3084.1362 3087.3264 3099.3777 3099.4127 3108.3111 3121.3131 3304.0156 3.2069 3.5092 3.5312 3.9451 3.0936 5.5780 2.8846 2.5236 1.9684 1.1033 1.3160 1.4642 2.4884 2.5372 2.9351 3.0266 3.0351 1.9354 2.7481 6.2577 2.0003 5.1395 5.0950 1.4323 1.9029 1.4316 3.6309 1.8374 2.5985 1.7829 1.9284 2.3319 1.9142 1.4215 1.8322 1.9250 2.0532 2.3742 1.2952 1.4686 1.6114 2.2496 1.4150 1.7713 1.1746 1.7392 1.2872 1.2593 1.3383 1.4176 1.2253 1.3649 1.1544 1.0890 1.1768 1.0865 1.0407 1.0463 1.0774 1.0425 1.0496 1.0852 1.0582 1.0788 1.5426 8.9332 1.0651 1.0631 1.0628 1.0708 1.0375 1.0643 1.0872 1.0730 1.0623 1.0737 1.0998 1.0988 1.0949 1.1009 1.1043 1.1025 1.1059 1.0843 0.0006 0.0027 0.0060 0.0095 0.0129 0.0333 0.0317 0.0387 0.0518 0.0361 0.0491 0.0684 0.1349 0.1436 0.1973 0.2616 0.2993 0.2026 0.3335 0.8252 0.3325 1.2538 1.2885 0.4948 0.6689 0.5205 1.4558 0.8328 1.3071 0.9116 1.0935 1.3792 1.2443 0.9455 1.2459 1.3212 1.4442 1.7017 0.9554 1.2086 1.3503 2.0359 1.3355 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -898.8428896 2.891E-9 1.842E-6 0.2619849 0.27705 -898.5658396 -898.5648954 -898.625143 6.5444144,-4.5267225,-2.0176919,-6.1557234,0.2584756,-0.8071249 C01[X(C8H18N2O1S1)] 1.8418512 0.7538202 0.2549988 -0.5063059 0.2788966 0.0412393 0.4914481 -0.7204795 0.111994 -0.075722 0.1157212 -0.2387793 -1.3236284 -0.4235665 -0.0793508 -0.5319802 -1.8673593 0.0087641 -0.1015039 0.057966 -0.487125 -1.1762665 -0.1433748 -0.0559305 -0.1437697 -0.8402871 0.0372924 -0.0190683 0.005859 -0.7108678 -2.3292226 0.1249194 -0.2778484 0.0165941 -0.8461134 0.001479 -0.4917409 0.0623176 -0.5082913 0.0925694 0.0117895 0.0125327 0.0637046 0.0083674 0.044074 -0.0122554 0.0555929 0.1324961 0.5821765 -0.0950392 0.0919574 -0.1605588 0.642685 -0.0356505 0.091663 0.0071646 0.1829411 0.4907034 -0.2364895 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8902,.98,-.4734;-1.8695,-1.6915,-.1919;2.5469,.8622,.0596;.1369,-.6355,.0584;2.2932,-1.5194,.8515;3.1392,-.4912,.0904;.9556,-1.8445,.1851;2.6537,1.5381,1.354;3.153,1.6732,-.996;-1.1816,-.6741,-.1738;-3.6779,.5554,-.5105;-4.29,.3417,.8677;2.8684,-2.4484,.9131;2.1201,-1.1917,1.881;3.2441,-.8273,-.9459;4.1549,-.4557,.5207;.4062,-2.5809,.7747;1.1257,-2.2798,-.8079;2.1439,.9655,2.1307;2.1751,2.5186,1.295;3.7037,1.6817,1.6632;2.6839,2.6601,-1.0187;2.9964,1.1986,-1.9679;4.2384,1.8123,-.8488;.6774,.2312,-.0385;-4.1427,1.3989,-1.0263;-3.7877,-.3272,-1.1418;-5.355,.1064,.7645;-3.8087,-.4899,1.387;-4.1977,1.2384,1.4862; Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8902,.98,-.4734;-1.8695,-1.6915,-.1919;2.5469,.8622,.0596;.1369,-.6355,.0584;2.2932,-1.5194,.8515;3.1392,-.4912,.0904;.9556,-1.8445,.1851;2.6537,1.5381,1.354;3.153,1.6732,-.996;-1.1816,-.6741,-.1738;-3.6779,.5554,-.5105;-4.29,.3417,.8677;2.8684,-2.4484,.9131;2.1201,-1.1917,1.881;3.2441,-.8273,-.9459;4.1549,-.4557,.5207;.4062,-2.5809,.7747;1.1257,-2.2798,-.8079;2.1439,.9655,2.1307;2.1751,2.5186,1.295;3.7037,1.6817,1.6632;2.6839,2.6601,-1.0187;2.9964,1.1986,-1.9679;4.2384,1.8123,-.8488;.6774,.2312,-.0385;-4.1427,1.3989,-1.0263;-3.7877,-.3272,-1.1418;-5.355,.1064,.7645;-3.8087,-.4899,1.387;-4.1977,1.2384,1.4862; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/octanol/CONF #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 prothiocarb CONF12 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 13.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 849.3758757381 30 30 30 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 -0.0271282787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.686356 0.000000 4.470557 5.107728 0.000000 2.646027 2.281045 2.837486 0.000000 5.050027 4.294857 2.522572 2.461703 0.000000 5.270362 5.158145 1.477652 3.005920 1.533597 0.000000 4.063216 2.854190 3.142314 1.465637 1.529357 2.570632 0.000000 4.929263 5.768776 1.464142 3.568928 3.119390 2.439335 3.961271 0.000000 5.117389 6.098626 1.462673 3.941963 3.787524 2.421883 4.312537 2.406243 0.000000 1.824217 1.228228 4.039396 1.339350 3.720231 4.332719 2.463001 4.683762 4.997510 0.000000 1.837786 2.901727 6.258351 4.036547 6.466273 6.923005 5.264194 6.673126 6.938750 2.802841 0.000000 2.822239 3.333967 6.904182 4.605093 6.841217 7.516006 5.723765 7.062809 7.787502 3.431967 1.523045 0.000000 6.026647 4.923525 3.433950 3.388001 1.094427 2.140253 2.133907 4.016554 4.551248 4.553280 7.341827 7.683051 0.000000 5.132384 4.523564 2.778169 2.750300 1.094151 2.176055 2.158260 2.830967 4.189509 3.923162 6.510528 6.668364 1.753854 0.000000 5.463589 5.240621 2.086001 3.271164 2.147975 1.094494 2.747934 3.351565 2.502692 4.495213 7.072134 7.837009 2.495021 3.063888 0.000000 6.292287 6.190985 2.129576 4.048571 2.169572 1.103713 3.503886 2.631203 2.799359 5.386002 7.964802 8.489610 2.404221 2.555962 1.765908 0.000000 4.417095 2.627488 4.116912 2.090508 2.166459 3.507714 1.091700 4.727885 5.364524 2.656430 5.307226 5.532072 2.469670 2.467998 3.753603 4.316757 0.000000 4.453556 3.113980 3.555892 2.105298 2.166718 2.838971 1.097478 4.645927 4.446544 2.881745 5.585796 6.245802 2.455011 3.066351 2.572228 3.777366 1.764384 0.000000 4.801548 5.344216 2.112509 3.299312 2.798828 2.697302 3.618493 1.091369 3.360891 4.365533 6.405958 6.586286 3.696276 2.171783 3.726951 2.942196 4.175553 4.494886 0.000000 4.692667 6.024487 2.099603 3.953719 4.064027 3.382267 4.664330 1.092720 2.630526 4.859891 6.432060 6.835187 5.029736 3.756764 4.166488 3.655946 5.422639 5.343070 1.763976 0.000000 6.029008 6.773448 2.140380 4.546067 3.590981 2.741120 4.708572 1.103966 2.715616 5.726314 7.776949 8.144219 4.279952 3.288129 3.648735 2.465192 5.461918 5.333416 1.778942 1.781223 0.000000 4.903332 6.352430 2.100967 4.302156 4.595495 3.371728 4.972693 2.624800 1.092937 5.174287 6.720160 7.587460 5.464728 4.854157 3.532875 3.773834 5.989374 5.184132 3.616934 2.373212 3.031489 0.000000 5.114682 5.931558 2.103804 3.955595 3.978833 2.667006 4.249789 3.356745 1.092903 4.917480 6.861724 7.865522 4.649493 4.614726 2.282610 3.205012 5.340023 4.116356 4.192842 3.614354 3.730762 1.770481 0.000000 6.196182 7.072005 2.142124 4.861751 4.215979 2.719659 5.021679 2.727331 1.104071 6.001152 8.022512 8.822812 4.809847 4.578496 2.822283 2.650643 6.051544 5.141514 3.739134 3.058034 2.571513 1.778763 1.780916 0.000000 2.709612 3.194784 1.975602 1.026013 2.543174 2.568865 2.106194 2.748254 3.020762 2.072135 4.392675 5.050561 3.589830 2.791187 2.920977 3.588618 2.939885 2.664272 2.719442 3.041998 3.762766 3.299469 3.167999 3.979556 0.000000 2.356941 3.926140 6.798430 4.861091 7.311876 7.605626 6.162783 7.202553 7.300959 3.713774 1.092627 2.174114 8.229159 7.374703 7.715437 8.641987 6.306719 6.429419 7.048106 6.823297 8.299404 6.942170 7.203701 8.393145 5.056910 0.000000 2.399192 2.538357 6.556327 4.115549 6.509347 7.037516 5.153790 7.155408 7.224726 2.801588 1.090636 2.176580 7.281875 6.692235 7.052315 8.115778 5.132289 5.297754 6.896636 7.042144 8.247709 7.128896 7.002454 8.311494 4.633116 1.766012 0.000000 3.781585 4.036790 7.969217 5.586522 7.819533 8.541772 6.630597 8.157000 8.828402 4.348138 2.154037 1.095530 8.612361 7.668628 8.817131 9.529643 6.357044 7.082795 7.670555 7.924839 9.238481 8.621232 8.854622 9.876490 6.086839 2.519400 2.505613 0.000000 3.049970 2.774380 6.632077 4.165797 6.211264 7.067812 5.096863 6.773254 7.669662 3.061291 2.170250 1.092174 6.974523 5.990576 7.436309 8.010719 4.744693 5.689469 6.172897 6.698229 7.824892 7.606876 7.772763 8.663379 4.762043 3.082750 2.534052 1.770302 0.000000 3.038350 4.101341 6.904150 4.933422 7.080973 7.666142 6.144410 6.859268 7.770728 3.938284 2.173401 1.093287 7.990681 6.780538 8.097130 8.577258 6.024016 6.780865 6.380086 6.502983 7.915856 7.460115 7.980477 8.772069 5.206318 2.518313 3.086357 1.772486 1.774329 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9126,-1.0441,-.3269;1.9535,1.6405,-.4155;-2.5363,-.7579,.0059;-.0884,.6727,-.1037;-2.2479,1.7041,.4733;-3.0926,.5993,-.173;-.8783,1.9051,-.177;-2.709,-1.2462,1.3754;-3.1247,-1.6937,-.952;1.2383,.6504,-.2858;3.7112,-.6674,-.35;4.2777,-.2788,1.0094;-2.7997,2.645,.3838;-2.1217,1.5181,1.5441;-3.1502,.7912,-1.249;-4.1242,.6454,.2168;-.3314,2.7038,.3277;-1,2.2027,-1.2263;-2.2128,-.583,2.0861;-2.2551,-2.2356,1.4707;-3.7731,-1.323,1.6588;-2.6819,-2.6841,-.8203;-2.9196,-1.3613,-1.9728;-4.2181,-1.7875,-.8309;-.6481,-.1872,-.1025;4.1719,-1.584,-.7262;3.868,.1169,-1.0914;5.3517,-.0831,.9178;3.8002,.6267,1.3899;4.1385,-1.0793,1.7408; 1.3599207 0.3773441 0.3283596 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= 380 RedAO= T EigKep= 2.33D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.842889598225 -898.842889598 1 8.959706882319e+02 -3.811188650474e+03 1.167027058875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 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. PT123.600S 2022-12-16T23:38:31.000 -88.84863 -19.10472 -14.33259 -14.31244 -10.29619 -10.20117 -10.19690 -10.19093 -10.18141 -10.18084 -10.16814 -10.15737 -7.93538 -5.89903 -5.89521 -5.88974 -1.05245 -0.93423 -0.91793 -0.80286 -0.77906 -0.71959 -0.70318 -0.68790 -0.63291 -0.60217 -0.58751 -0.56969 -0.50161 -0.48415 -0.47118 -0.46987 -0.45913 -0.45016 -0.44023 -0.42900 -0.42062 -0.40235 -0.39554 -0.38943 -0.38104 -0.37639 -0.36561 -0.35845 -0.34840 -0.34390 -0.33707 -0.32944 -0.27435 -0.26868 -0.24057 -0.22829 0.00203 0.00693 0.01219 0.01842 0.02603 0.02638 0.03433 0.03886 0.04142 0.05155 0.05251 0.05391 0.06137 0.06686 0.07183 0.07456 0.07917 0.08494 0.08756 0.09186 0.09778 0.09926 0.10515 0.10893 0.11304 0.11670 0.12351 0.12834 0.13087 0.13360 0.14043 0.14835 0.14975 0.15977 0.16092 0.16773 0.17501 0.17992 0.18761 0.18930 0.19508 0.20024 0.20439 0.20552 0.21143 0.21865 0.22258 0.22914 0.23068 0.23233 0.23805 0.24114 0.24459 0.24776 0.25221 0.26004 0.26225 0.26360 0.26889 0.27392 0.27656 0.28134 0.29043 0.29563 0.30081 0.30580 0.30757 0.31715 0.32232 0.33258 0.33670 0.34744 0.35267 0.35717 0.35804 0.36049 0.38228 0.39704 0.40284 0.40896 0.42521 0.43598 0.44359 0.45775 0.46566 0.48168 0.49623 0.51378 0.52482 0.52984 0.53287 0.54200 0.55206 0.55629 0.57169 0.57453 0.58475 0.58864 0.60365 0.61199 0.62383 0.63774 0.64058 0.65223 0.65678 0.66117 0.66519 0.67503 0.68002 0.69113 0.70259 0.70594 0.71745 0.72462 0.73535 0.74194 0.74284 0.75372 0.76220 0.76462 0.77835 0.78488 0.79417 0.81053 0.83339 0.84705 0.85481 0.86438 0.87619 0.89279 0.90122 0.90630 0.93418 0.93805 0.95428 0.97787 0.99341 0.99990 1.03556 1.04699 1.06131 1.07915 1.09363 1.11880 1.12054 1.12822 1.14611 1.15804 1.19383 1.21015 1.22039 1.22948 1.25443 1.26931 1.30929 1.35205 1.36628 1.38847 1.40211 1.41042 1.42170 1.45451 1.46813 1.47641 1.48612 1.49891 1.51560 1.53995 1.54102 1.54779 1.55332 1.56370 1.57047 1.57999 1.58092 1.58923 1.60517 1.61467 1.61676 1.62736 1.63616 1.63918 1.65726 1.66402 1.67724 1.68504 1.69897 1.70688 1.71823 1.72764 1.73176 1.74248 1.75282 1.75663 1.78132 1.79035 1.81029 1.81581 1.81697 1.83346 1.86210 1.87658 1.87871 1.89211 1.93165 1.96143 1.97165 2.00894 2.03079 2.03575 2.04878 2.05354 2.05945 2.07929 2.08381 2.10880 2.12791 2.13540 2.16075 2.17405 2.18399 2.19775 2.22151 2.23064 2.28438 2.29365 2.29795 2.33866 2.35198 2.40354 2.42254 2.43185 2.44210 2.46504 2.47274 2.47925 2.49738 2.50540 2.51236 2.52648 2.54212 2.55014 2.56618 2.58303 2.59264 2.59705 2.61470 2.62345 2.63035 2.63772 2.66139 2.66457 2.68285 2.68882 2.69659 2.70222 2.71788 2.73194 2.76276 2.76791 2.77697 2.78595 2.81540 2.81885 2.84192 2.85180 2.87291 2.88458 2.89079 2.92019 2.92712 2.94117 2.98175 3.01608 3.07283 3.08836 3.09583 3.16130 3.16540 3.19162 3.30574 3.34368 3.36602 3.43208 3.54580 3.57374 3.61646 3.65245 3.72149 3.76094 3.76239 3.77288 3.79581 3.80855 3.80979 3.82532 3.83105 3.84038 3.87721 3.96115 3.98797 4.09323 4.16773 4.24837 4.37675 4.82952 4.86249 4.86457 4.92038 5.06033 5.22579 5.73999 7.95087 17.33208 17.48095 17.50461 23.82428 23.85065 23.86264 23.91943 23.93774 23.94833 23.96337 23.96622 35.52623 35.60839 49.98629 189.12010 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 S O N N 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 0.115212 -0.432833 -0.144021 -0.071723 -0.438045 -0.208862 -0.236773 -0.402129 -0.362627 -0.142036 -0.194672 -0.625417 0.176509 0.170055 0.162784 0.148176 0.182379 0.175120 0.156601 0.155861 0.139744 0.151427 0.156371 0.134861 0.371074 0.191378 0.198921 0.152409 0.162850 0.157403 -0.00000 -4.7522 -1.7065 0.7159 5.0998 -72.2133 -85.9307 -83.5565 -8.6077 1.2916 1.1427 8.3535 -5.3639 -2.9897 -8.6077 1.2916 1.1427 17.8678 -4.4590 -1.2971 -22.7551 -21.6827 -2.0395 -6.2110 2.3043 3.1993 4.1113 -3387.9004 -882.0693 -370.4235 -70.5783 -12.6657 -33.7734 6.2724 1.2587 -4.1916 -751.8725 -662.7573 -212.4858 10.4165 6.3696 3.0334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-12-16T00:00:00.000 0 Wavefunction prothiocarb CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8428896 RMSD=2.813e-09 Dipole=1.8418511,0.7538211,0.254999 Quadrupole=6.544414,-4.5267198,-2.0176942,-6.1557284,0.2584743,-0.8071263 PG=C01 [X(C8H18N2O1S1)] 0 -1.890187382 0.9800133709 -0.4733631825 0 -1.8694623404 -1.691473863 -0.1918721552 0 2.5469258287 0.8621848657 0.0595749312 0 0.1368628977 -0.6354531791 0.0584195 0 2.2931821377 -1.5193856913 0.8514732844 0 3.1391512361 -0.4912448332 0.090432222 0 0.9555870893 -1.8444783379 0.1850744038 0 2.6537124684 1.5380811233 1.3539751149 0 3.1530215133 1.6732338316 -0.9960098125 0 -1.1816361593 -0.6740690934 -0.1738058141 0 -3.6778525874 0.5553547679 -0.5104671411 0 -4.2900153695 0.3416605174 0.867667889 0 2.8683787465 -2.4484286874 0.9131081579 0 2.1200570425 -1.1917317613 1.8809571848 0 3.2441233149 -0.8272976345 -0.9458916685 0 4.1549410637 -0.4556878677 0.520651823 0 0.4061500569 -2.5808740007 0.7746924267 0 1.125742622 -2.2798045276 -0.8078985702 0 2.1438574997 0.9655128016 2.130698611 0 2.1751162491 2.5186430914 1.2949837953 0 3.7037259925 1.6816553329 1.6631676126 0 2.6839234709 2.6601192606 -1.018722392 0 2.9963695106 1.1986226259 -1.9679361387 0 4.238359592 1.8122749774 -0.8487610843 0 0.6773550527 0.2312472089 -0.0385387866 0 -4.1427191327 1.3989208598 -1.0263431398 0 -3.7877092613 -0.3271851694 -1.1417683713 0 -5.3549885686 0.1063512849 0.7644781966 0 -3.8087233854 -0.4899237045 1.3869658265 0 -4.197728613 1.2383882741 1.486246264 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8902,.98,-.4734;-1.8695,-1.6915,-.1919;2.5469,.8622,.0596;.1369,-.6355,.0584;2.2932,-1.5194,.8515;3.1392,-.4912,.0904;.9556,-1.8445,.1851;2.6537,1.5381,1.354;3.153,1.6732,-.996;-1.1816,-.6741,-.1738;-3.6779,.5554,-.5105;-4.29,.3417,.8677;2.8684,-2.4484,.9131;2.1201,-1.1917,1.881;3.2441,-.8273,-.9459;4.1549,-.4557,.5207;.4062,-2.5809,.7747;1.1257,-2.2798,-.8079;2.1439,.9655,2.1307;2.1751,2.5186,1.295;3.7037,1.6817,1.6632;2.6839,2.6601,-1.0187;2.9964,1.1986,-1.9679;4.2384,1.8123,-.8488;.6774,.2312,-.0385;-4.1427,1.3989,-1.0263;-3.7877,-.3272,-1.1418;-5.355,.1064,.7645;-3.8087,-.4899,1.387;-4.1977,1.2384,1.4862; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/octanol/CONF #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 prothiocarb CONF12 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 13.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 849.3758757381 30 30 30 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 -0.0271282787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.686356 0.000000 4.470557 5.107728 0.000000 2.646027 2.281045 2.837486 0.000000 5.050027 4.294857 2.522572 2.461703 0.000000 5.270362 5.158145 1.477652 3.005920 1.533597 0.000000 4.063216 2.854190 3.142314 1.465637 1.529357 2.570632 0.000000 4.929263 5.768776 1.464142 3.568928 3.119390 2.439335 3.961271 0.000000 5.117389 6.098626 1.462673 3.941963 3.787524 2.421883 4.312537 2.406243 0.000000 1.824217 1.228228 4.039396 1.339350 3.720231 4.332719 2.463001 4.683762 4.997510 0.000000 1.837786 2.901727 6.258351 4.036547 6.466273 6.923005 5.264194 6.673126 6.938750 2.802841 0.000000 2.822239 3.333967 6.904182 4.605093 6.841217 7.516006 5.723765 7.062809 7.787502 3.431967 1.523045 0.000000 6.026647 4.923525 3.433950 3.388001 1.094427 2.140253 2.133907 4.016554 4.551248 4.553280 7.341827 7.683051 0.000000 5.132384 4.523564 2.778169 2.750300 1.094151 2.176055 2.158260 2.830967 4.189509 3.923162 6.510528 6.668364 1.753854 0.000000 5.463589 5.240621 2.086001 3.271164 2.147975 1.094494 2.747934 3.351565 2.502692 4.495213 7.072134 7.837009 2.495021 3.063888 0.000000 6.292287 6.190985 2.129576 4.048571 2.169572 1.103713 3.503886 2.631203 2.799359 5.386002 7.964802 8.489610 2.404221 2.555962 1.765908 0.000000 4.417095 2.627488 4.116912 2.090508 2.166459 3.507714 1.091700 4.727885 5.364524 2.656430 5.307226 5.532072 2.469670 2.467998 3.753603 4.316757 0.000000 4.453556 3.113980 3.555892 2.105298 2.166718 2.838971 1.097478 4.645927 4.446544 2.881745 5.585796 6.245802 2.455011 3.066351 2.572228 3.777366 1.764384 0.000000 4.801548 5.344216 2.112509 3.299312 2.798828 2.697302 3.618493 1.091369 3.360891 4.365533 6.405958 6.586286 3.696276 2.171783 3.726951 2.942196 4.175553 4.494886 0.000000 4.692667 6.024487 2.099603 3.953719 4.064027 3.382267 4.664330 1.092720 2.630526 4.859891 6.432060 6.835187 5.029736 3.756764 4.166488 3.655946 5.422639 5.343070 1.763976 0.000000 6.029008 6.773448 2.140380 4.546067 3.590981 2.741120 4.708572 1.103966 2.715616 5.726314 7.776949 8.144219 4.279952 3.288129 3.648735 2.465192 5.461918 5.333416 1.778942 1.781223 0.000000 4.903332 6.352430 2.100967 4.302156 4.595495 3.371728 4.972693 2.624800 1.092937 5.174287 6.720160 7.587460 5.464728 4.854157 3.532875 3.773834 5.989374 5.184132 3.616934 2.373212 3.031489 0.000000 5.114682 5.931558 2.103804 3.955595 3.978833 2.667006 4.249789 3.356745 1.092903 4.917480 6.861724 7.865522 4.649493 4.614726 2.282610 3.205012 5.340023 4.116356 4.192842 3.614354 3.730762 1.770481 0.000000 6.196182 7.072005 2.142124 4.861751 4.215979 2.719659 5.021679 2.727331 1.104071 6.001152 8.022512 8.822812 4.809847 4.578496 2.822283 2.650643 6.051544 5.141514 3.739134 3.058034 2.571513 1.778763 1.780916 0.000000 2.709612 3.194784 1.975602 1.026013 2.543174 2.568865 2.106194 2.748254 3.020762 2.072135 4.392675 5.050561 3.589830 2.791187 2.920977 3.588618 2.939885 2.664272 2.719442 3.041998 3.762766 3.299469 3.167999 3.979556 0.000000 2.356941 3.926140 6.798430 4.861091 7.311876 7.605626 6.162783 7.202553 7.300959 3.713774 1.092627 2.174114 8.229159 7.374703 7.715437 8.641987 6.306719 6.429419 7.048106 6.823297 8.299404 6.942170 7.203701 8.393145 5.056910 0.000000 2.399192 2.538357 6.556327 4.115549 6.509347 7.037516 5.153790 7.155408 7.224726 2.801588 1.090636 2.176580 7.281875 6.692235 7.052315 8.115778 5.132289 5.297754 6.896636 7.042144 8.247709 7.128896 7.002454 8.311494 4.633116 1.766012 0.000000 3.781585 4.036790 7.969217 5.586522 7.819533 8.541772 6.630597 8.157000 8.828402 4.348138 2.154037 1.095530 8.612361 7.668628 8.817131 9.529643 6.357044 7.082795 7.670555 7.924839 9.238481 8.621232 8.854622 9.876490 6.086839 2.519400 2.505613 0.000000 3.049970 2.774380 6.632077 4.165797 6.211264 7.067812 5.096863 6.773254 7.669662 3.061291 2.170250 1.092174 6.974523 5.990576 7.436309 8.010719 4.744693 5.689469 6.172897 6.698229 7.824892 7.606876 7.772763 8.663379 4.762043 3.082750 2.534052 1.770302 0.000000 3.038350 4.101341 6.904150 4.933422 7.080973 7.666142 6.144410 6.859268 7.770728 3.938284 2.173401 1.093287 7.990681 6.780538 8.097130 8.577258 6.024016 6.780865 6.380086 6.502983 7.915856 7.460115 7.980477 8.772069 5.206318 2.518313 3.086357 1.772486 1.774329 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9126,-1.0441,-.3269;1.9535,1.6405,-.4155;-2.5363,-.7579,.0059;-.0884,.6727,-.1037;-2.2479,1.7041,.4733;-3.0926,.5993,-.173;-.8783,1.9051,-.177;-2.709,-1.2462,1.3754;-3.1247,-1.6937,-.952;1.2383,.6504,-.2858;3.7112,-.6674,-.35;4.2777,-.2788,1.0094;-2.7997,2.645,.3838;-2.1217,1.5181,1.5441;-3.1502,.7912,-1.249;-4.1242,.6454,.2168;-.3314,2.7038,.3277;-1,2.2027,-1.2263;-2.2128,-.583,2.0861;-2.2551,-2.2356,1.4707;-3.7731,-1.323,1.6588;-2.6819,-2.6841,-.8203;-2.9196,-1.3613,-1.9728;-4.2181,-1.7875,-.8309;-.6481,-.1872,-.1025;4.1719,-1.584,-.7262;3.868,.1169,-1.0914;5.3517,-.0831,.9178;3.8002,.6267,1.3899;4.1385,-1.0793,1.7408; 1.3599207 0.3773441 0.3283596 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= 380 RedAO= T EigKep= 2.33D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 391 391 391 391 391 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.842889598224 -898.842889598 1 8.959706882319e+02 -3.811188650474e+03 1.167027058875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324305667 LenY= 11324151562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.5167 224.74 0.0030 0.000 51 53 0.48712 51 54 0.42740 51 58 0.16702 52 53 -0.12258 -898.640153777 2 Singlet-A 5.5828 222.08 0.0246 0.000 52 53 -0.43940 52 54 0.53003 52 55 -0.12970 3 Singlet-A 5.7327 216.28 0.0111 0.000 51 54 0.16841 52 53 0.49952 52 54 0.41175 52 56 0.18315 4 Singlet-A 5.7662 215.02 0.0047 0.000 52 54 0.10366 52 55 0.67139 5 Singlet-A 5.8506 211.92 0.1153 0.000 51 53 -0.43449 51 54 0.44601 51 55 0.19676 51 56 0.15472 6 Singlet-A 5.9843 207.18 0.0831 0.000 49 54 0.11418 51 53 0.19144 51 55 0.56694 51 56 -0.10739 51 58 -0.20250 52 56 0.14164 7 Singlet-A 6.0414 205.22 0.0299 0.000 51 55 -0.15695 52 53 -0.13029 52 54 -0.11115 52 56 0.63459 52 59 0.10601 8 Singlet-A 6.1330 202.16 0.0067 0.000 49 54 0.21757 49 55 0.28538 50 53 0.11432 50 54 -0.20952 50 55 -0.30065 51 55 -0.11310 52 55 -0.12946 52 57 0.33260 9 Singlet-A 6.1678 201.02 0.0247 0.000 49 54 -0.12781 49 55 -0.15703 50 54 0.11141 50 55 0.14493 52 57 0.59576 52 58 0.18917 10 Singlet-A 6.2310 198.98 0.0621 0.000 52 56 -0.10540 52 57 -0.12783 52 58 0.62405 52 59 0.15162 PT4075.700S 2022-12-16T23:47:03.000 -88.84863 -19.10472 -14.33259 -14.31244 -10.29619 -10.20117 -10.19690 -10.19093 -10.18141 -10.18084 -10.16814 -10.15737 -7.93538 -5.89903 -5.89521 -5.88974 -1.05245 -0.93423 -0.91793 -0.80286 -0.77906 -0.71959 -0.70318 -0.68790 -0.63291 -0.60217 -0.58751 -0.56969 -0.50161 -0.48415 -0.47118 -0.46987 -0.45913 -0.45016 -0.44023 -0.42900 -0.42062 -0.40235 -0.39554 -0.38943 -0.38104 -0.37639 -0.36561 -0.35845 -0.34840 -0.34390 -0.33707 -0.32944 -0.27435 -0.26868 -0.24057 -0.22829 0.00203 0.00693 0.01219 0.01842 0.02603 0.02638 0.03433 0.03886 0.04142 0.05155 0.05251 0.05391 0.06137 0.06686 0.07183 0.07456 0.07917 0.08494 0.08756 0.09186 0.09778 0.09926 0.10515 0.10893 0.11304 0.11670 0.12351 0.12834 0.13087 0.13360 0.14043 0.14835 0.14975 0.15977 0.16092 0.16773 0.17501 0.17992 0.18761 0.18930 0.19508 0.20024 0.20439 0.20552 0.21143 0.21865 0.22258 0.22914 0.23068 0.23233 0.23805 0.24114 0.24459 0.24776 0.25221 0.26004 0.26225 0.26360 0.26889 0.27392 0.27656 0.28134 0.29043 0.29563 0.30081 0.30580 0.30757 0.31715 0.32232 0.33258 0.33670 0.34744 0.35267 0.35717 0.35804 0.36049 0.38228 0.39704 0.40284 0.40896 0.42521 0.43598 0.44359 0.45775 0.46566 0.48168 0.49623 0.51378 0.52482 0.52984 0.53287 0.54200 0.55206 0.55629 0.57169 0.57453 0.58475 0.58864 0.60365 0.61199 0.62383 0.63774 0.64058 0.65223 0.65678 0.66117 0.66519 0.67503 0.68002 0.69113 0.70259 0.70594 0.71745 0.72462 0.73535 0.74194 0.74284 0.75372 0.76220 0.76462 0.77835 0.78488 0.79417 0.81053 0.83339 0.84705 0.85481 0.86438 0.87619 0.89279 0.90122 0.90630 0.93418 0.93805 0.95428 0.97787 0.99341 0.99990 1.03556 1.04699 1.06131 1.07915 1.09363 1.11880 1.12054 1.12822 1.14611 1.15804 1.19383 1.21015 1.22039 1.22948 1.25443 1.26931 1.30929 1.35205 1.36628 1.38847 1.40211 1.41042 1.42170 1.45451 1.46813 1.47641 1.48612 1.49891 1.51560 1.53995 1.54102 1.54779 1.55332 1.56370 1.57047 1.57999 1.58092 1.58923 1.60517 1.61467 1.61676 1.62736 1.63616 1.63918 1.65726 1.66402 1.67724 1.68504 1.69897 1.70688 1.71823 1.72764 1.73176 1.74248 1.75282 1.75663 1.78132 1.79035 1.81029 1.81581 1.81697 1.83346 1.86210 1.87658 1.87871 1.89211 1.93165 1.96143 1.97165 2.00894 2.03079 2.03575 2.04878 2.05354 2.05945 2.07929 2.08381 2.10880 2.12791 2.13540 2.16075 2.17405 2.18399 2.19775 2.22151 2.23064 2.28438 2.29365 2.29795 2.33866 2.35198 2.40354 2.42254 2.43185 2.44210 2.46504 2.47274 2.47925 2.49738 2.50540 2.51236 2.52648 2.54212 2.55014 2.56618 2.58303 2.59264 2.59705 2.61470 2.62345 2.63035 2.63772 2.66139 2.66457 2.68285 2.68882 2.69659 2.70222 2.71788 2.73194 2.76276 2.76791 2.77697 2.78595 2.81540 2.81885 2.84192 2.85180 2.87291 2.88458 2.89079 2.92019 2.92712 2.94117 2.98175 3.01608 3.07283 3.08836 3.09583 3.16130 3.16540 3.19162 3.30574 3.34368 3.36602 3.43208 3.54580 3.57374 3.61646 3.65245 3.72149 3.76094 3.76239 3.77288 3.79581 3.80855 3.80979 3.82532 3.83105 3.84038 3.87721 3.96115 3.98797 4.09323 4.16773 4.24837 4.37675 4.82952 4.86249 4.86457 4.92038 5.06033 5.22579 5.73999 7.95087 17.33208 17.48095 17.50461 23.82428 23.85065 23.86264 23.91943 23.93774 23.94833 23.96337 23.96622 35.52623 35.60839 49.98629 189.12010 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 S O N N 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 0.115212 -0.432833 -0.144021 -0.071723 -0.438045 -0.208862 -0.236773 -0.402129 -0.362627 -0.142036 -0.194672 -0.625417 0.176509 0.170055 0.162784 0.148176 0.182379 0.175120 0.156601 0.155861 0.139744 0.151427 0.156371 0.134861 0.371074 0.191378 0.198921 0.152409 0.162850 0.157403 -0.00000 -4.7522 -1.7065 0.7159 5.0998 -72.2133 -85.9307 -83.5565 -8.6077 1.2916 1.1427 8.3535 -5.3639 -2.9897 -8.6077 1.2916 1.1427 17.8678 -4.4590 -1.2971 -22.7551 -21.6827 -2.0395 -6.2110 2.3043 3.1993 4.1113 -3387.9004 -882.0693 -370.4235 -70.5783 -12.6657 -33.7734 6.2724 1.2587 -4.1916 -751.8725 -662.7573 -212.4858 10.4165 6.3696 3.0334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-12-16T00:00:00.000 0 Electronic spectrum prothiocarb CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8428896 RMSD=2.814e-09 PG=C01 [X(C8H18N2O1S1)] 0 -1.890187382 0.9800133709 -0.4733631825 0 -1.8694623404 -1.691473863 -0.1918721552 0 2.5469258287 0.8621848657 0.0595749312 0 0.1368628977 -0.6354531791 0.0584195 0 2.2931821377 -1.5193856913 0.8514732844 0 3.1391512361 -0.4912448332 0.090432222 0 0.9555870893 -1.8444783379 0.1850744038 0 2.6537124684 1.5380811233 1.3539751149 0 3.1530215133 1.6732338316 -0.9960098125 0 -1.1816361593 -0.6740690934 -0.1738058141 0 -3.6778525874 0.5553547679 -0.5104671411 0 -4.2900153695 0.3416605174 0.867667889 0 2.8683787465 -2.4484286874 0.9131081579 0 2.1200570425 -1.1917317613 1.8809571848 0 3.2441233149 -0.8272976345 -0.9458916685 0 4.1549410637 -0.4556878677 0.520651823 0 0.4061500569 -2.5808740007 0.7746924267 0 1.125742622 -2.2798045276 -0.8078985702 0 2.1438574997 0.9655128016 2.130698611 0 2.1751162491 2.5186430914 1.2949837953 0 3.7037259925 1.6816553329 1.6631676126 0 2.6839234709 2.6601192606 -1.018722392 0 2.9963695106 1.1986226259 -1.9679361387 0 4.238359592 1.8122749774 -0.8487610843 0 0.6773550527 0.2312472089 -0.0385387866 0 -4.1427191327 1.3989208598 -1.0263431398 0 -3.7877092613 -0.3271851694 -1.1417683713 0 -5.3549885686 0.1063512849 0.7644781966 0 -3.8087233854 -0.4899237045 1.3869658265 0 -4.197728613 1.2383882741 1.486246264 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8902,.98,-.4734;-1.8695,-1.6915,-.1919;2.5469,.8622,.0596;.1369,-.6355,.0584;2.2932,-1.5194,.8515;3.1392,-.4912,.0904;.9556,-1.8445,.1851;2.6537,1.5381,1.354;3.153,1.6732,-.996;-1.1816,-.6741,-.1738;-3.6779,.5554,-.5105;-4.29,.3417,.8677;2.8684,-2.4484,.9131;2.1201,-1.1917,1.881;3.2441,-.8273,-.9459;4.1549,-.4557,.5207;.4062,-2.5809,.7747;1.1257,-2.2798,-.8079;2.1439,.9655,2.1307;2.1751,2.5186,1.295;3.7037,1.6817,1.6632;2.6839,2.6601,-1.0187;2.9964,1.1986,-1.9679;4.2384,1.8123,-.8488;.6774,.2312,-.0385;-4.1427,1.3989,-1.0263;-3.7877,-.3272,-1.1418;-5.355,.1064,.7645;-3.8087,-.4899,1.387;-4.1977,1.2384,1.4862; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/prothiocarb/gaussian/octanol/CONF #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 prothiocarb CONF12 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 13.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 638 A 638 908 710 52 52 849.3758757381 30 30 30 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 -0.0271282787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.686356 0.000000 4.470557 5.107728 0.000000 2.646027 2.281045 2.837486 0.000000 5.050027 4.294857 2.522572 2.461703 0.000000 5.270362 5.158145 1.477652 3.005920 1.533597 0.000000 4.063216 2.854190 3.142314 1.465637 1.529357 2.570632 0.000000 4.929263 5.768776 1.464142 3.568928 3.119390 2.439335 3.961271 0.000000 5.117389 6.098626 1.462673 3.941963 3.787524 2.421883 4.312537 2.406243 0.000000 1.824217 1.228228 4.039396 1.339350 3.720231 4.332719 2.463001 4.683762 4.997510 0.000000 1.837786 2.901727 6.258351 4.036547 6.466273 6.923005 5.264194 6.673126 6.938750 2.802841 0.000000 2.822239 3.333967 6.904182 4.605093 6.841217 7.516006 5.723765 7.062809 7.787502 3.431967 1.523045 0.000000 6.026647 4.923525 3.433950 3.388001 1.094427 2.140253 2.133907 4.016554 4.551248 4.553280 7.341827 7.683051 0.000000 5.132384 4.523564 2.778169 2.750300 1.094151 2.176055 2.158260 2.830967 4.189509 3.923162 6.510528 6.668364 1.753854 0.000000 5.463589 5.240621 2.086001 3.271164 2.147975 1.094494 2.747934 3.351565 2.502692 4.495213 7.072134 7.837009 2.495021 3.063888 0.000000 6.292287 6.190985 2.129576 4.048571 2.169572 1.103713 3.503886 2.631203 2.799359 5.386002 7.964802 8.489610 2.404221 2.555962 1.765908 0.000000 4.417095 2.627488 4.116912 2.090508 2.166459 3.507714 1.091700 4.727885 5.364524 2.656430 5.307226 5.532072 2.469670 2.467998 3.753603 4.316757 0.000000 4.453556 3.113980 3.555892 2.105298 2.166718 2.838971 1.097478 4.645927 4.446544 2.881745 5.585796 6.245802 2.455011 3.066351 2.572228 3.777366 1.764384 0.000000 4.801548 5.344216 2.112509 3.299312 2.798828 2.697302 3.618493 1.091369 3.360891 4.365533 6.405958 6.586286 3.696276 2.171783 3.726951 2.942196 4.175553 4.494886 0.000000 4.692667 6.024487 2.099603 3.953719 4.064027 3.382267 4.664330 1.092720 2.630526 4.859891 6.432060 6.835187 5.029736 3.756764 4.166488 3.655946 5.422639 5.343070 1.763976 0.000000 6.029008 6.773448 2.140380 4.546067 3.590981 2.741120 4.708572 1.103966 2.715616 5.726314 7.776949 8.144219 4.279952 3.288129 3.648735 2.465192 5.461918 5.333416 1.778942 1.781223 0.000000 4.903332 6.352430 2.100967 4.302156 4.595495 3.371728 4.972693 2.624800 1.092937 5.174287 6.720160 7.587460 5.464728 4.854157 3.532875 3.773834 5.989374 5.184132 3.616934 2.373212 3.031489 0.000000 5.114682 5.931558 2.103804 3.955595 3.978833 2.667006 4.249789 3.356745 1.092903 4.917480 6.861724 7.865522 4.649493 4.614726 2.282610 3.205012 5.340023 4.116356 4.192842 3.614354 3.730762 1.770481 0.000000 6.196182 7.072005 2.142124 4.861751 4.215979 2.719659 5.021679 2.727331 1.104071 6.001152 8.022512 8.822812 4.809847 4.578496 2.822283 2.650643 6.051544 5.141514 3.739134 3.058034 2.571513 1.778763 1.780916 0.000000 2.709612 3.194784 1.975602 1.026013 2.543174 2.568865 2.106194 2.748254 3.020762 2.072135 4.392675 5.050561 3.589830 2.791187 2.920977 3.588618 2.939885 2.664272 2.719442 3.041998 3.762766 3.299469 3.167999 3.979556 0.000000 2.356941 3.926140 6.798430 4.861091 7.311876 7.605626 6.162783 7.202553 7.300959 3.713774 1.092627 2.174114 8.229159 7.374703 7.715437 8.641987 6.306719 6.429419 7.048106 6.823297 8.299404 6.942170 7.203701 8.393145 5.056910 0.000000 2.399192 2.538357 6.556327 4.115549 6.509347 7.037516 5.153790 7.155408 7.224726 2.801588 1.090636 2.176580 7.281875 6.692235 7.052315 8.115778 5.132289 5.297754 6.896636 7.042144 8.247709 7.128896 7.002454 8.311494 4.633116 1.766012 0.000000 3.781585 4.036790 7.969217 5.586522 7.819533 8.541772 6.630597 8.157000 8.828402 4.348138 2.154037 1.095530 8.612361 7.668628 8.817131 9.529643 6.357044 7.082795 7.670555 7.924839 9.238481 8.621232 8.854622 9.876490 6.086839 2.519400 2.505613 0.000000 3.049970 2.774380 6.632077 4.165797 6.211264 7.067812 5.096863 6.773254 7.669662 3.061291 2.170250 1.092174 6.974523 5.990576 7.436309 8.010719 4.744693 5.689469 6.172897 6.698229 7.824892 7.606876 7.772763 8.663379 4.762043 3.082750 2.534052 1.770302 0.000000 3.038350 4.101341 6.904150 4.933422 7.080973 7.666142 6.144410 6.859268 7.770728 3.938284 2.173401 1.093287 7.990681 6.780538 8.097130 8.577258 6.024016 6.780865 6.380086 6.502983 7.915856 7.460115 7.980477 8.772069 5.206318 2.518313 3.086357 1.772486 1.774329 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9126,-1.0441,-.3269;1.9535,1.6405,-.4155;-2.5363,-.7579,.0059;-.0884,.6727,-.1037;-2.2479,1.7041,.4733;-3.0926,.5993,-.173;-.8783,1.9051,-.177;-2.709,-1.2462,1.3754;-3.1247,-1.6937,-.952;1.2383,.6504,-.2858;3.7112,-.6674,-.35;4.2777,-.2788,1.0094;-2.7997,2.645,.3838;-2.1217,1.5181,1.5441;-3.1502,.7912,-1.249;-4.1242,.6454,.2168;-.3314,2.7038,.3277;-1,2.2027,-1.2263;-2.2128,-.583,2.0861;-2.2551,-2.2356,1.4707;-3.7731,-1.323,1.6588;-2.6819,-2.6841,-.8203;-2.9196,-1.3613,-1.9728;-4.2181,-1.7875,-.8309;-.6481,-.1872,-.1025;4.1719,-1.584,-.7262;3.868,.1169,-1.0914;5.3517,-.0831,.9178;3.8002,.6267,1.3899;4.1385,-1.0793,1.7408; 1.3599207 0.3773441 0.3283596 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= 638 RedAO= T EigKep= 1.52D-05 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 706 706 706 706 706 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.847494292137 -898.880285540021 -0.032791247884 -898.880226239356 0.000059300665 -898.880493964206 -0.000267724850 -898.880499663443 -0.000005699237 -898.880501805063 -0.000002141620 -898.880502067744 -0.000000262680 -898.880502081903 -0.000000014159 -898.880502083339 -0.000000001435 -898.880502083402 -0.000000000063 -898.880502083 10 8.958389888923e+02 -3.811266417960e+03 1.167198913216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323600031 LenY= 11323095221 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. PT3044.300S 2022-12-16T23:53:26.000 -88.84787 -19.10326 -14.33113 -14.31220 -10.29274 -10.19955 -10.19490 -10.18951 -10.17995 -10.17935 -10.16674 -10.15613 -7.93353 -5.89683 -5.89342 -5.88863 -1.04810 -0.93206 -0.91601 -0.80048 -0.77768 -0.71780 -0.70229 -0.68647 -0.63164 -0.60102 -0.58570 -0.56874 -0.50039 -0.48298 -0.47001 -0.46882 -0.45827 -0.44919 -0.43931 -0.42816 -0.41973 -0.40141 -0.39472 -0.38877 -0.38034 -0.37572 -0.36508 -0.35775 -0.34776 -0.34313 -0.33646 -0.32832 -0.27347 -0.26787 -0.24025 -0.22828 0.00014 0.00499 0.01068 0.01736 0.02446 0.02490 0.03269 0.03737 0.03986 0.04958 0.05055 0.05229 0.05903 0.06476 0.06927 0.07320 0.07730 0.08303 0.08543 0.08990 0.09514 0.09713 0.10286 0.10640 0.11010 0.11395 0.12131 0.12422 0.12769 0.13136 0.13800 0.14464 0.14589 0.15667 0.15689 0.16404 0.16928 0.17413 0.18019 0.18352 0.18802 0.19377 0.19690 0.20055 0.20496 0.21067 0.21417 0.22058 0.22225 0.22426 0.23033 0.23468 0.23690 0.23975 0.24123 0.24412 0.24897 0.25110 0.25575 0.26272 0.26658 0.27007 0.27914 0.28058 0.28387 0.28720 0.29292 0.30156 0.30508 0.31229 0.31395 0.31718 0.32254 0.32478 0.33008 0.33315 0.33591 0.34379 0.35089 0.35097 0.35761 0.36269 0.36877 0.38126 0.38615 0.39020 0.39370 0.40352 0.41171 0.41802 0.43081 0.43564 0.43827 0.44600 0.45691 0.45956 0.46679 0.47708 0.47943 0.48775 0.49375 0.50021 0.50807 0.51443 0.52163 0.52543 0.53464 0.53773 0.55122 0.55388 0.55899 0.56364 0.56636 0.57582 0.57964 0.58487 0.59385 0.60074 0.60618 0.61261 0.61781 0.62392 0.62447 0.63531 0.63955 0.65030 0.65690 0.66352 0.66990 0.67372 0.67740 0.68515 0.68828 0.69309 0.69719 0.70975 0.71326 0.71645 0.71703 0.72461 0.72967 0.73395 0.74281 0.74825 0.75601 0.76427 0.77155 0.78302 0.78634 0.80048 0.80848 0.82061 0.82610 0.84325 0.85661 0.85922 0.86489 0.87121 0.88438 0.89365 0.90210 0.90539 0.91202 0.92053 0.92743 0.93426 0.94340 0.95073 0.96877 0.98062 0.98140 0.99196 1.00162 1.02063 1.02230 1.03457 1.04151 1.04519 1.06354 1.06520 1.07316 1.07926 1.09021 1.09114 1.09605 1.10560 1.10774 1.12509 1.12882 1.13773 1.14187 1.14680 1.15092 1.15451 1.15633 1.16114 1.16887 1.16974 1.18530 1.18984 1.19978 1.21206 1.21415 1.22438 1.22795 1.22890 1.23603 1.24140 1.24685 1.26410 1.27092 1.27882 1.28265 1.29176 1.29388 1.30914 1.32357 1.32661 1.33100 1.35037 1.35268 1.36064 1.36734 1.37039 1.37320 1.38639 1.39228 1.40088 1.41183 1.41199 1.42713 1.43364 1.44137 1.44359 1.45254 1.46563 1.46988 1.47442 1.48796 1.49590 1.49978 1.51341 1.51908 1.52742 1.52767 1.54525 1.55000 1.56553 1.56855 1.59296 1.59402 1.60334 1.61802 1.64639 1.66769 1.67705 1.68703 1.71256 1.72061 1.73193 1.73967 1.74986 1.75601 1.78201 1.79439 1.81914 1.84347 1.84496 1.85076 1.86549 1.89493 1.89742 1.90944 1.91986 1.92374 1.93296 1.96147 1.96361 1.98384 1.99800 2.01194 2.01652 2.02149 2.03663 2.04127 2.05337 2.06375 2.07542 2.08216 2.08987 2.11925 2.13810 2.14647 2.15777 2.16140 2.17925 2.19580 2.21043 2.21793 2.23082 2.23826 2.25678 2.29081 2.30005 2.31156 2.33203 2.36469 2.39680 2.42073 2.44960 2.46111 2.49159 2.49458 2.50266 2.53748 2.55863 2.58001 2.64707 2.66523 2.68196 2.68803 2.69684 2.71415 2.72816 2.78735 2.79913 2.79972 2.81860 2.85199 2.85884 2.88202 2.90150 2.90234 2.90833 2.92438 2.92952 2.93791 2.94973 2.95448 2.95996 2.96867 2.97499 2.98589 3.00154 3.01780 3.03623 3.04455 3.05432 3.07135 3.08025 3.08716 3.10301 3.11878 3.12577 3.12959 3.14806 3.15670 3.17752 3.18668 3.20292 3.21497 3.23034 3.23402 3.24614 3.25602 3.26528 3.27419 3.28693 3.29148 3.29781 3.31203 3.32844 3.33808 3.34022 3.36040 3.36597 3.38953 3.40249 3.41310 3.42228 3.43623 3.44503 3.46552 3.49181 3.54168 3.55988 3.56855 3.58906 3.59852 3.60676 3.61589 3.63487 3.66113 3.66825 3.67842 3.71704 3.72325 3.75952 3.78483 3.78656 3.80119 3.80982 3.83429 3.86484 3.87041 3.89078 3.89378 3.90633 3.94765 3.95179 3.97786 3.98433 4.00664 4.01366 4.02921 4.05156 4.06944 4.08049 4.10228 4.11380 4.13147 4.15953 4.18160 4.19675 4.26439 4.27661 4.28424 4.29448 4.30350 4.31403 4.31528 4.32804 4.33475 4.34459 4.35565 4.36364 4.37964 4.39539 4.40358 4.41187 4.43498 4.46361 4.46631 4.47771 4.49834 4.51750 4.52780 4.52971 4.55167 4.56378 4.56983 4.58440 4.59355 4.60258 4.61900 4.63144 4.64128 4.64912 4.65721 4.66273 4.67405 4.69692 4.70269 4.71811 4.73788 4.74468 4.77195 4.78387 4.78690 4.83420 4.86439 4.87257 4.91392 4.92902 4.94288 4.95743 4.99170 5.00548 5.04087 5.08611 5.10014 5.12098 5.14382 5.15197 5.25700 5.28771 5.30339 5.38871 5.43344 5.50454 5.51458 5.57507 5.57804 5.58456 5.61853 5.64989 5.72264 5.76310 5.77214 5.77541 5.78283 5.79545 5.80667 5.82617 5.83000 5.85176 5.87156 5.87918 5.91531 5.94092 5.98875 6.27202 6.29224 6.64233 6.89258 7.15504 7.15782 7.20047 7.22102 7.25043 7.27230 7.29888 7.30607 7.34526 7.36207 7.37136 7.38356 7.40279 7.42979 7.48085 7.50962 7.56117 7.63572 7.67269 7.76204 7.80274 7.81537 7.82674 7.85252 7.95015 7.97881 7.99627 8.03880 8.03977 8.05669 8.07252 8.09655 8.13019 8.15991 8.17909 8.20323 8.23698 8.36147 8.45044 8.46202 8.60021 10.38219 10.63073 10.63896 10.65104 10.76217 10.84548 11.15566 11.28190 11.32594 11.38175 14.39724 14.46326 14.66713 14.81003 15.05948 17.48299 17.92718 17.97947 24.16788 24.27636 24.36271 24.37283 24.44843 24.45115 24.52855 25.10498 35.99999 36.15695 50.42082 189.43350 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 S O N N 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 -0.388628 -0.785421 -0.552179 -0.632352 -0.271630 -0.061972 0.117933 -0.319960 -0.179860 0.721805 -0.277953 -0.350961 0.148008 0.155631 0.162470 0.133318 0.157968 0.160583 0.154017 0.163019 0.139061 0.156226 0.155221 0.129093 0.325559 0.162424 0.196199 0.155706 0.165859 0.160819 -0.00000 -4.6544 -1.7320 0.7157 5.0175 -72.1660 -85.7329 -83.3402 -8.5395 1.2606 1.1533 8.2471 -5.3199 -2.9272 -8.5395 1.2606 1.1533 19.0746 -4.4976 -1.4808 -21.8865 -21.3613 -2.1263 -5.8193 2.3389 3.1260 4.0546 -3385.8229 -882.3705 -370.2922 -69.9064 -13.0426 -32.9636 6.1770 0.6759 -4.0491 -750.8453 -662.0732 -212.1576 10.0596 6.0191 2.6429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-12-16T00:00:00.000 0 Single Point prothiocarb CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8805021 RMSD=5.955e-09 Dipole=1.8032008,0.7627059,0.2521326 Quadrupole=6.4614465,-4.493112,-1.9683346,-6.1052246,0.2696562,-0.8105245 PG=C01 [X(C8H18N2O1S1)] 0 -1.890187382 0.9800133709 -0.4733631825 0 -1.8694623404 -1.691473863 -0.1918721552 0 2.5469258287 0.8621848657 0.0595749312 0 0.1368628977 -0.6354531791 0.0584195 0 2.2931821377 -1.5193856913 0.8514732844 0 3.1391512361 -0.4912448332 0.090432222 0 0.9555870893 -1.8444783379 0.1850744038 0 2.6537124684 1.5380811233 1.3539751149 0 3.1530215133 1.6732338316 -0.9960098125 0 -1.1816361593 -0.6740690934 -0.1738058141 0 -3.6778525874 0.5553547679 -0.5104671411 0 -4.2900153695 0.3416605174 0.867667889 0 2.8683787465 -2.4484286874 0.9131081579 0 2.1200570425 -1.1917317613 1.8809571848 0 3.2441233149 -0.8272976345 -0.9458916685 0 4.1549410637 -0.4556878677 0.520651823 0 0.4061500569 -2.5808740007 0.7746924267 0 1.125742622 -2.2798045276 -0.8078985702 0 2.1438574997 0.9655128016 2.130698611 0 2.1751162491 2.5186430914 1.2949837953 0 3.7037259925 1.6816553329 1.6631676126 0 2.6839234709 2.6601192606 -1.018722392 0 2.9963695106 1.1986226259 -1.9679361387 0 4.238359592 1.8122749774 -0.8487610843 0 0.6773550527 0.2312472089 -0.0385387866 0 -4.1427191327 1.3989208598 -1.0263431398 0 -3.7877092613 -0.3271851694 -1.1417683713 0 -5.3549885686 0.1063512849 0.7644781966 0 -3.8087233854 -0.4899237045 1.3869658265 0 -4.197728613 1.2383882741 1.486246264