Gaussian 16 GINC-GARGANTILLA APULGAR Optimization thiophanate CONF202 octanol EM64L-G16RevC.01 23-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 97 97 652 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H18N4O4S2)] C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 352.30419999999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0229,-1.163,-2.8539;.1947,-.8432,2.7244;1.7867,2.6952,-.7571;-2.0485,2.7262,.5132;2.512,.875,.3405;-2.2459,.8656,-.7257;1.3881,-1.3805,-.6189;-1.1384,-1.3008,.4776;1.3085,.7147,-1.6022;-1.2354,.8503,1.3335;.7574,-2.6002,-.2823;-.5067,-2.5563,.3114;1.3909,-3.8137,-.4754;-1.1384,-3.7287,.6834;.7589,-4.9895,-.0904;-.5035,-4.9475,.4806;.9458,-.6129,-1.6193;-.7729,-.4432,1.4325;1.925,1.3989,-.5787;-1.8817,1.4426,.2737;2.3534,3.5766,.2339;-2.6951,3.518,-.5031;1.5173,3.6437,1.49;-2.8906,4.9029,.0546;2.372,-3.8381,-.9315;-2.1192,-3.6863,1.139;1.9861,-.9523,.0838;-1.7032,-.9522,-.2932;1.2542,-5.9389,-.2451;-.9969,-5.8636,.7772;.9229,1.2615,-2.3611;-.965,1.448,2.104;2.3798,4.5448,-.2621;3.3817,3.2819,.4484;-3.6519,3.0651,-.7674;-2.0653,3.5377,-1.3947;1.9385,4.4076,2.1451;.4894,3.9311,1.2686;1.5106,2.7048,2.0424;-3.3697,5.5229,-.7031;-3.5348,4.8958,.9342;-1.9431,5.3743,.3176; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4718612/Gau-2215.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4718612/" chk=/home/apulgar/almacen/pesticidas/B/thiophanate/gaussian/octanol/CONF202/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization thiophanate CONF202 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.6629 1.6629 1.3158 1.4422 1.3164 1.4415 1.21 1.2101 1.4137 1.3362 1.0173 1.4152 1.3345 1.0172 1.3764 1.3769 1.0117 1.3773 1.3754 1.0119 1.3973 1.3825 1.3827 1.3893 1.0822 1.3892 1.0822 1.3862 1.082 1.082 1.5105 1.0882 1.091 1.5057 1.0911 1.0917 1.0909 1.09 1.0893 1.09 1.0903 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 19 20 11 11 17 12 12 18 17 17 19 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 31 31 20 32 32 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.878 117.6564 121.7495 117.4425 118.0337 122.1354 117.5756 118.2931 127.3398 114.3042 117.3648 128.1405 114.2202 117.2564 118.534 121.309 120.0946 118.7844 121.1088 120.0694 119.7183 119.6076 120.6729 119.7255 119.6118 120.6599 120.1876 119.6551 120.1558 120.1929 119.6329 120.1727 123.9622 118.8011 117.2309 124.103 118.498 117.3987 125.4952 109.9805 124.5229 125.2488 109.8266 124.9239 112.3992 103.8941 109.8982 110.6686 111.7276 107.8867 107.5994 109.6406 109.0843 110.9538 111.1507 108.3888 108.4642 111.3901 112.7565 107.5454 107.547 108.9329 108.8298 111.6827 111.9669 107.7468 107.6818 108.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 31 31 17 17 31 31 20 20 32 32 18 18 32 32 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 23 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -1.3898 179.0274 -76.6283 163.6871 48.472 -1.1775 179.1017 174.4825 53.7148 -64.8336 -70.3894 112.4838 90.3657 -86.7611 -20.0875 159.0215 179.2663 -1.6247 -75.9865 106.2353 87.6563 -90.1219 -14.089 166.1137 -177.6197 2.583 169.4393 -9.7174 1.2326 -177.9241 -162.7599 17.6524 5.1331 -174.4546 170.1325 -10.0585 -2.4952 177.3138 -173.9835 6.2947 -1.5478 178.7304 3.7719 -178.4262 -179.0654 -1.2635 177.7941 -2.6138 0.7116 -179.6963 178.6046 -2.0035 0.8547 -179.7534 0.2384 179.7971 -179.3493 0.2093 0.0949 179.6608 -179.2905 0.2753 -0.646 179.7906 179.7976 0.2342 -173.6425 -55.4705 67.3618 -57.9799 60.1922 -176.9755 62.2654 -179.5625 -56.7302 179.4132 -61.7607 60.4941 -60.6486 58.1775 -179.5677 60.0389 178.865 -58.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 676 A 652 A 1036 676 2569.8682488986 42 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= 652 RedAO= T EigKep= 2.22D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 8.56D-07 NBFU= 650 Berny optimization. local minimum Step number 42 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00318 0.00518 0.00629 0.00868 0.01255 0.01283 0.01593 0.01788 0.01971 0.02011 0.02093 0.02111 0.02177 0.02237 0.02244 0.02253 0.02259 0.02280 0.02290 0.02307 0.02535 0.02696 0.02914 0.03444 0.03730 0.04551 0.05062 0.05467 0.05552 0.05619 0.05651 0.05724 0.05922 0.05972 0.06253 0.08217 0.08588 0.11331 0.11741 0.13663 0.13844 0.14496 0.15056 0.15675 0.15878 0.15941 0.15947 0.15981 0.15985 0.16001 0.16001 0.16020 0.16088 0.16145 0.16403 0.17238 0.21582 0.21994 0.22527 0.22707 0.23131 0.23289 0.23682 0.24413 0.24526 0.24708 0.24787 0.25154 0.25609 0.26112 0.26635 0.27741 0.29603 0.31016 0.31889 0.33985 0.34645 0.34690 0.34712 0.34728 0.34771 0.34816 0.34838 0.34860 0.35047 0.35504 0.35728 0.35741 0.35758 0.35779 0.36817 0.39601 0.40511 0.41545 0.42657 0.42888 0.43420 0.44018 0.44505 0.44989 0.45506 0.45699 0.45752 0.47136 0.48064 0.48105 0.48979 0.49854 0.49939 0.53879 0.57602 0.59640 0.62927 0.64741 0.75285 0.95100 0.99617 1.00535 3.89978 -1.29007427e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.17882 3.17824 2.51732 2.77101 2.51407 2.76807 2.30598 2.30646 2.69559 2.53904 1.92994 2.69517 2.53949 1.92964 2.63041 2.61358 1.91364 2.62983 2.61348 1.91381 2.64532 2.62927 2.62954 2.63138 2.04630 2.63146 2.04614 2.63817 2.04832 2.04832 2.86055 2.05818 2.06046 2.85250 2.06357 2.05957 2.06729 2.06368 2.06211 2.06638 2.06530 2.06451 2.04481 2.03606 2.18345 2.02930 2.02159 2.18526 2.02926 2.02207 2.23546 2.00933 2.02864 2.23857 2.00818 2.02937 2.05402 2.12921 2.09881 2.05365 2.13045 2.09799 2.08524 2.08355 2.11439 2.08526 2.08393 2.11398 2.09926 2.08817 2.09575 2.09979 2.08784 2.09554 2.19020 2.07656 2.01642 2.19098 2.07492 2.01728 2.18548 1.91465 2.18302 2.18178 1.91653 2.18487 1.93840 1.80375 1.89239 1.95394 1.96069 1.90741 1.86740 1.88038 1.89075 1.95977 1.96078 1.90162 1.90162 1.93204 1.94193 1.89013 1.89057 1.90636 1.90295 1.93834 1.93757 1.89081 1.89237 1.90067 0.00157 -3.13117 -1.43973 2.74547 0.72258 0.04396 -3.09488 -3.03020 1.14222 -0.91249 -1.78064 1.41219 1.01513 -2.07523 -0.22618 2.91700 -3.02331 0.11987 -1.80934 1.38245 0.99428 -2.09711 -0.21736 2.92799 -3.02222 0.12313 2.92791 -0.21516 -0.05699 3.08313 -3.04634 0.10410 -0.06292 3.08751 2.94995 -0.19513 -0.05809 3.08001 -3.07371 0.07064 -0.06704 3.07731 0.10320 -3.08762 -3.08870 0.00367 3.08746 -0.04865 -0.00162 -3.13773 3.08940 -0.04708 -0.00075 -3.13723 -0.00333 -3.14118 3.13268 -0.00517 -0.00420 -3.14104 3.13219 -0.00465 0.00628 -3.14009 -3.13907 -0.00226 -3.10655 -1.02985 1.09339 -1.10016 0.97654 3.09978 1.05378 3.13047 -1.02947 -3.14119 -1.05900 1.05835 -1.08161 1.00058 3.11793 1.06917 -3.13183 -1.01448 0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00007 0.00003 0.00004 -0.00007 0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00007 0.00006 0.00001 -0.00008 0.00006 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00004 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 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-0.00009 -0.00019 0.00012 0.00003 0.00019 -0.00000 -0.00003 -0.00023 -0.00036 -0.00060 0.00022 -0.00002 0.00047 0.00031 -0.00011 -0.00027 0.00002 0.00020 -0.00005 0.00013 -0.00002 0.00007 0.00005 0.00014 0.00002 0.00012 -0.00006 0.00003 -0.00009 -0.00008 -0.00000 0.00001 0.00005 0.00007 -0.00004 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00008 -0.00017 -0.00011 -0.00008 -0.00017 -0.00011 -0.00004 -0.00013 -0.00007 0.00015 0.00015 0.00013 0.00015 0.00015 0.00014 0.00016 0.00016 0.00015 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00009 -0.00006 -0.00004 0.00007 0.00000 -0.00004 0.00010 0.00002 0.00000 -0.00002 -0.00005 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00007 -0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00000 0.00002 0.00004 -0.00002 -0.00005 -0.00002 0.00003 -0.00003 0.00003 0.00004 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00052 0.00033 0.00016 0.00017 0.00018 -0.00031 -0.00044 0.00007 0.00006 0.00009 -0.00015 -0.00006 -0.00004 0.00006 0.00017 0.00016 0.00004 0.00003 -0.00006 -0.00013 0.00021 0.00015 0.00027 0.00014 -0.00002 -0.00015 -0.00047 -0.00046 0.00010 0.00011 0.00044 0.00025 -0.00012 -0.00031 0.00003 0.00015 -0.00005 0.00007 0.00003 -0.00011 0.00010 -0.00003 0.00007 0.00013 -0.00003 0.00003 -0.00011 -0.00008 -0.00001 0.00002 0.00002 0.00006 -0.00004 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00005 -0.00012 -0.00007 -0.00005 -0.00013 -0.00007 -0.00001 -0.00009 -0.00003 0.00013 0.00013 0.00011 0.00012 0.00012 0.00010 0.00013 0.00013 0.00011 3.17883 3.17827 2.51734 2.77102 2.51409 2.76807 2.30599 2.30648 2.69558 2.53904 1.92993 2.69515 2.53942 1.92964 2.63041 2.61361 1.91364 2.62985 2.61346 1.91381 2.64530 2.62926 2.62952 2.63137 2.04630 2.63144 2.04614 2.63818 2.04832 2.04832 2.86055 2.05819 2.06047 2.85250 2.06357 2.05958 2.06730 2.06368 2.06210 2.06639 2.06531 2.06451 2.04472 2.03600 2.18341 2.02937 2.02159 2.18522 2.02935 2.02209 2.23546 2.00931 2.02859 2.23853 2.00820 2.02939 2.05403 2.12921 2.09880 2.05362 2.13045 2.09802 2.08523 2.08354 2.11440 2.08525 2.08394 2.11399 2.09926 2.08816 2.09576 2.09979 2.08782 2.09556 2.19019 2.07658 2.01641 2.19096 2.07494 2.01728 2.18543 1.91464 2.18307 2.18176 1.91655 2.18488 1.93844 1.80374 1.89232 1.95393 1.96073 1.90744 1.86737 1.88038 1.89075 1.95979 1.96081 1.90160 1.90157 1.93201 1.94196 1.89010 1.89059 1.90640 1.90296 1.93830 1.93755 1.89082 1.89239 1.90068 0.00208 -3.13084 -1.43957 2.74565 0.72276 0.04365 -3.09532 -3.03013 1.14229 -0.91240 -1.78079 1.41213 1.01510 -2.07517 -0.22601 2.91715 -3.02326 0.11990 -1.80941 1.38232 0.99449 -2.09696 -0.21709 2.92813 -3.02223 0.12298 2.92744 -0.21562 -0.05689 3.08324 -3.04589 0.10435 -0.06304 3.08720 2.94998 -0.19498 -0.05814 3.08009 -3.07368 0.07053 -0.06693 3.07728 0.10326 -3.08749 -3.08872 0.00371 3.08735 -0.04873 -0.00163 -3.13771 3.08942 -0.04702 -0.00079 -3.13723 -0.00334 -3.14115 3.13264 -0.00517 -0.00418 -3.14101 3.13218 -0.00466 0.00628 -3.14009 -3.13911 -0.00229 -3.10660 -1.02998 1.09333 -1.10021 0.97641 3.09971 1.05377 3.13039 -1.02950 -3.14106 -1.05887 1.05846 -1.08149 1.00070 3.11803 1.06930 -3.13170 -1.01437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000020 0.000800 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.195139e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.6822 1.6819 1.3321 1.4664 1.3304 1.4648 1.2203 1.2205 1.4264 1.3436 1.0213 1.4262 1.3438 1.0211 1.392 1.383 1.0127 1.3916 1.383 1.0127 1.3998 1.3913 1.3915 1.3925 1.0829 1.3925 1.0828 1.3961 1.0839 1.0839 1.5137 1.0891 1.0903 1.5095 1.092 1.0899 1.094 1.0921 1.0912 1.0935 1.0929 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 19 20 11 11 17 12 12 18 17 17 19 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 31 31 20 32 32 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.1588 116.6578 125.1023 116.2705 115.8283 125.2061 116.2678 115.856 128.0826 115.1259 116.2324 128.2603 115.06 116.2742 117.6868 121.995 120.2528 117.6655 122.0656 120.2062 119.4754 119.3784 121.1455 119.4768 119.4002 121.1223 120.2785 119.6435 120.0777 120.3093 119.6243 120.0659 125.4894 118.9782 115.5324 125.5338 118.8844 115.5815 125.2185 109.7014 125.078 125.0069 109.8092 125.1836 111.0623 103.3475 108.4259 111.9526 112.3395 109.2868 106.9944 107.7377 108.3321 112.2866 112.3443 108.955 108.9548 110.6976 111.2644 108.2965 108.3216 109.2263 109.0312 111.0585 111.0145 108.3352 108.4248 108.9002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 31 31 17 17 31 31 20 20 32 32 18 18 32 32 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 9 23 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 0.0897 -179.4029 -82.4907 157.304 41.4006 2.5188 -177.3236 -173.6175 65.4447 -52.282 -102.0229 80.9125 58.1629 -118.9017 -12.9592 167.1317 -173.2227 6.8681 -103.6678 79.2084 56.9682 -120.1556 -12.4536 167.7613 -173.1602 7.0547 167.7567 -12.3279 -3.265 176.6504 -174.5422 5.9643 -3.605 176.9016 169.0199 -11.1799 -3.3285 176.4718 -176.1105 4.0474 -3.8409 176.317 5.9127 -176.9076 -176.9693 0.2104 176.8982 -2.7877 -0.0926 -179.7785 177.0096 -2.6976 -0.0427 -179.7499 -0.1909 -179.9763 179.4892 -0.2962 -0.2409 -179.9682 179.4611 -0.2662 0.3601 -179.9138 -179.8555 -0.1293 -177.9921 -59.0062 62.6467 -63.0345 55.9514 177.6043 60.3769 179.3628 -58.9843 -179.977 -60.6764 60.6388 -61.9718 57.3288 178.644 61.2589 -179.4405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0541130258 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 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0.2779688 0.1560583 0.1222243 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= 669 667 668 668 669 MxSgAt= 42 MxSgA2= 42. 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= 652 RedAO= T EigKep= 2.76D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 8.62D-07 NBFU= 650 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= 668 668 668 668 668 MxSgAt= 42 MxSgA2= 42. 1 2.77990023e+00 -5.32199291e-03 -9.44491133e-02 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 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008209166 -0.004596075 -0.012459146 0.008401882 -0.003460867 0.012851596 -0.005405913 0.009694168 -0.008533827 0.002596272 0.010078946 0.008905609 0.007367157 -0.004863595 0.011203386 -0.004811998 -0.006336824 -0.011939481 0.005807887 0.000640974 0.002821921 -0.005552807 0.000330203 -0.003745080 -0.000826643 0.003716389 -0.004482640 0.001196164 0.004515559 0.003857588 -0.000221021 -0.004621230 0.001592466 0.000358601 -0.004942810 -0.001011217 0.004659482 -0.001407675 -0.001134052 -0.004586685 -0.000792876 0.001349539 0.002460273 -0.003984961 -0.000993004 -0.002449887 -0.003968881 0.001550751 0.002153013 0.000198521 0.000556387 -0.002070467 0.000305526 -0.000429458 -0.000944084 -0.004938368 -0.002743949 0.001653227 -0.003533087 0.002905651 0.005850592 0.008570068 0.006258318 -0.005036249 0.006286418 -0.007839392 -0.002508320 0.000322325 0.003398762 -0.000436280 0.003535670 0.000903522 0.000908352 0.000747589 -0.000598303 -0.000885617 0.000817079 0.000472258 0.000645673 0.001926381 0.001186832 -0.000681244 0.001980018 -0.001279081 0.000691496 -0.001277655 -0.000190266 -0.000701249 -0.001240322 0.000346755 -0.000006091 0.001926556 0.000295265 -0.000631629 0.001789848 -0.000586823 -0.000625245 0.000510445 -0.001661970 0.000025206 -0.002845032 -0.000772259 0.000167811 -0.002387517 0.000847028 0.001486719 -0.001888114 0.000056915 0.001218688 0.001635969 0.001196965 -0.001874131 0.000026059 -0.001654598 0.000606278 -0.002146656 -0.000893585 -0.001203058 0.001213064 -0.001972738 -0.000703020 -0.001129053 0.001796759 0.002116030 -0.000406177 0.000566595 0.012851596 0.004027945 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1861.13262356702 -1861.13267260308 -0.000049036060 -1861.13267295043 -0.000000347351 -1861.13267339434 -0.000000443910 -1861.13267347862 -0.000000084281 -1861.13267348176 -0.000000003132 -1861.13267348234 -0.000000000578 -1861.13267348246 -0.000000000122 -1861.13267348230 0.000000000162 -1861.13267348 9 1.855690295459e+03 -9.383099698615e+03 3.164512501161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323694068 LenY= 11323236416 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) PT143377.600S 2023-01-23T22:21:42.000 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 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.441127 -0.488882 -0.074932 -0.044946 -0.303006 -0.288382 0.099945 0.174159 -0.100484 -0.109643 0.165788 0.116924 -0.489476 -0.419388 -0.202047 -0.199953 0.007567 0.030668 0.048015 -0.067352 -0.085996 -0.086833 -0.510565 -0.473866 0.160677 0.159823 0.328646 0.298466 0.165069 0.164962 0.347966 0.359956 0.186914 0.191549 0.191831 0.193126 0.167389 0.165362 0.178398 0.169115 0.159892 0.154673 -0.00000 -88.80587 -88.80585 -19.18567 -19.18540 -19.13359 -19.13319 -14.38013 -14.37992 -14.36561 -14.36518 -10.35577 -10.35553 -10.31245 -10.31231 -10.23310 -10.23285 -10.23164 -10.23108 -10.18658 -10.18653 -10.18398 -10.18344 -10.16434 -10.16296 -7.89362 -7.89361 -5.85787 -5.85786 -5.85209 -5.85208 -5.84860 -5.84859 -1.14052 -1.13953 -1.05126 -1.04996 -1.01511 -1.00510 -0.95391 -0.93371 -0.86376 -0.79706 -0.79191 -0.76745 -0.76410 -0.75006 -0.74112 -0.68010 -0.67365 -0.65232 -0.64618 -0.61520 -0.61065 -0.59941 -0.59266 -0.57527 -0.56861 -0.55541 -0.55121 -0.53940 -0.51783 -0.51563 -0.50106 -0.49460 -0.48561 -0.48061 -0.46817 -0.46075 -0.45648 -0.44240 -0.43434 -0.43024 -0.41331 -0.41217 -0.39902 -0.39653 -0.39593 -0.39113 -0.38240 -0.37991 -0.37802 -0.37096 -0.36955 -0.36544 -0.35354 -0.32970 -0.32684 -0.32124 -0.31924 -0.30428 -0.30335 -0.27133 -0.26451 -0.24204 -0.23977 -0.22966 -0.22876 -0.05274 -0.04637 -0.02571 -0.02296 -0.00158 0.01024 0.01180 0.01943 0.02119 0.02459 0.02785 0.02953 0.03433 0.03790 0.03842 0.04283 0.04620 0.04727 0.05086 0.05344 0.05615 0.05975 0.06486 0.06729 0.07081 0.07505 0.07635 0.08356 0.08497 0.08755 0.09050 0.09485 0.09624 0.10005 0.10379 0.10547 0.10838 0.11285 0.11359 0.12018 0.12312 0.12758 0.13212 0.13304 0.13543 0.13710 0.13995 0.14186 0.14296 0.14533 0.14750 0.14923 0.15437 0.15875 0.15992 0.16349 0.17095 0.17510 0.17793 0.17904 0.18272 0.18549 0.18647 0.19080 0.19243 0.19590 0.19779 0.20082 0.20488 0.20674 0.20738 0.21212 0.21514 0.21522 0.21784 0.21857 0.22188 0.22512 0.22803 0.23120 0.23187 0.23696 0.23749 0.23999 0.24392 0.24779 0.25207 0.25512 0.25697 0.25760 0.25953 0.26202 0.26687 0.26993 0.27170 0.27792 0.28149 0.28263 0.28519 0.28719 0.29407 0.29569 0.29925 0.30358 0.30507 0.30834 0.31174 0.31491 0.31935 0.32409 0.32917 0.33113 0.33562 0.33765 0.34193 0.34559 0.34712 0.34960 0.35032 0.35380 0.35959 0.36506 0.36966 0.37358 0.37717 0.37762 0.38181 0.38576 0.39079 0.39201 0.39800 0.40134 0.40899 0.41368 0.41675 0.41976 0.42112 0.42782 0.43629 0.44284 0.45080 0.45290 0.45821 0.46397 0.47252 0.47623 0.48659 0.49954 0.50411 0.51737 0.52893 0.53125 0.53806 0.54282 0.55253 0.55499 0.55870 0.56081 0.57531 0.58582 0.58956 0.59137 0.59762 0.60635 0.60992 0.61605 0.62202 0.62868 0.63253 0.63503 0.64267 0.64439 0.66093 0.66789 0.67189 0.67512 0.67792 0.67941 0.68403 0.69015 0.69304 0.69972 0.70610 0.70903 0.71152 0.71480 0.72040 0.72117 0.72551 0.72900 0.73345 0.73927 0.74593 0.75431 0.75820 0.76508 0.77027 0.77489 0.77954 0.78273 0.78543 0.79528 0.80609 0.82116 0.82806 0.82846 0.83143 0.84339 0.84773 0.85820 0.86444 0.86503 0.86675 0.87287 0.88211 0.89360 0.89952 0.90131 0.91234 0.92119 0.92549 0.92710 0.95132 0.95354 0.95682 0.96975 0.97257 0.97414 0.98376 0.98658 0.99939 1.00507 1.00690 1.01251 1.01523 1.02792 1.03141 1.03914 1.05012 1.05855 1.06245 1.06825 1.07379 1.08473 1.08794 1.09008 1.09994 1.10924 1.11660 1.12811 1.13677 1.14207 1.15141 1.16062 1.18501 1.20098 1.21168 1.22261 1.22345 1.23068 1.23834 1.25593 1.26188 1.26583 1.27640 1.28377 1.29552 1.30806 1.31797 1.32942 1.33238 1.34333 1.35148 1.35786 1.37594 1.39050 1.39541 1.40744 1.40760 1.42946 1.45092 1.46476 1.46855 1.47788 1.48827 1.50063 1.51199 1.51740 1.51974 1.53135 1.53946 1.55419 1.55430 1.56696 1.56863 1.57152 1.58844 1.59253 1.60647 1.61028 1.61623 1.62060 1.62177 1.62556 1.64030 1.65728 1.65898 1.66975 1.67166 1.67401 1.68477 1.69173 1.69969 1.70367 1.71047 1.71668 1.72545 1.72995 1.74079 1.74706 1.75320 1.75607 1.77165 1.77352 1.78080 1.78333 1.78890 1.80164 1.81301 1.82013 1.83166 1.84559 1.84900 1.85037 1.86026 1.86737 1.86863 1.87956 1.88154 1.89713 1.90519 1.90773 1.91730 1.92869 1.94234 1.94718 1.94996 1.96869 1.97767 1.98956 1.99215 2.00548 2.02120 2.03355 2.04176 2.04316 2.05281 2.07367 2.08893 2.10900 2.11530 2.12106 2.13192 2.14129 2.15691 2.18439 2.18562 2.18896 2.19630 2.19922 2.20971 2.24160 2.25232 2.26802 2.28224 2.29389 2.33289 2.34252 2.35622 2.36011 2.36807 2.37528 2.38009 2.41072 2.41576 2.46403 2.47026 2.47387 2.49535 2.50277 2.50725 2.52745 2.52944 2.53621 2.56969 2.57325 2.58894 2.60137 2.61423 2.61778 2.62086 2.63818 2.64483 2.64897 2.65677 2.67440 2.67769 2.69311 2.69765 2.70335 2.70593 2.71385 2.72136 2.72782 2.73907 2.73984 2.74831 2.75530 2.76054 2.76890 2.77645 2.78066 2.79063 2.79607 2.81991 2.83519 2.84501 2.85823 2.87523 2.87757 2.88204 2.89257 2.89664 2.90697 2.91648 2.92817 2.93627 2.94640 2.96362 2.97148 2.98567 3.03252 3.03962 3.04247 3.04980 3.08374 3.09714 3.10205 3.11011 3.12500 3.13545 3.16788 3.19160 3.19483 3.19962 3.20494 3.21778 3.28237 3.28950 3.31767 3.33477 3.34140 3.35607 3.36422 3.36769 3.37029 3.41985 3.43775 3.44544 3.48577 3.52298 3.54211 3.58686 3.61876 3.65357 3.67064 3.67920 3.80223 3.80683 3.81533 3.81823 3.83652 3.84217 3.85238 3.87729 3.90479 3.91176 3.93531 3.95185 4.00297 4.02132 4.04659 4.06016 4.07316 4.11037 4.11347 4.13092 4.18223 4.24432 4.25612 4.62981 4.63202 4.78377 4.79001 4.85073 4.85915 4.96092 5.04628 5.06441 5.11215 5.11532 5.13745 5.16857 5.27465 5.28322 5.40185 5.41212 5.70833 5.72789 5.89921 5.91954 8.01563 8.03044 17.37328 17.37460 17.43000 17.43798 17.57716 17.58565 23.58604 23.72623 23.75025 23.81926 23.83495 23.86692 23.86919 23.94835 23.95841 23.97892 23.99137 24.05692 24.08965 24.18651 35.55664 35.59441 35.62975 35.65607 49.89781 49.91036 50.00550 50.02845 189.19359 189.21325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.429241 -0.450990 -0.088612 -0.047568 -0.335412 -0.297772 -0.011229 -0.013379 -0.143325 -0.092252 0.112896 0.106914 -0.183501 -0.177433 -0.304442 -0.295577 -0.087607 -0.067121 0.069474 -0.017735 -0.151926 -0.086136 -0.390993 -0.479580 0.165576 0.165812 0.348975 0.346849 0.167174 0.167113 0.368216 0.364910 0.188619 0.192885 0.192901 0.194062 0.166275 0.168392 0.165354 0.172538 0.162572 0.164323 -0.00000 3.18292103e+00 2.08191044e-01 -4.39454641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0902 0.5292 -0.1117 8.1082 -114.1253 -166.7019 -168.2761 4.6720 2.0794 -23.6821 35.5758 -17.0008 -18.5750 4.6720 2.0794 -23.6821 95.1066 18.9802 -2.3179 68.7423 -6.1256 -1.2539 67.7698 4.3420 0.3677 15.0736 -6371.8124 -3821.3605 -1406.6915 90.9678 60.5915 59.5982 -227.8359 12.9780 -133.4985 -1790.8397 -1448.8522 -890.8536 -195.2150 -10.9777 15.6147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1861.1326735 6.332E-9 1.311E-5 4.266201,26.7059835,-30.9721844,-1.0244588,-1.6851665,-0.5162243 C01 [X(C14H18N4O4S2)] -0.1609241 3.1854312 0.0582428 -0.000004103 -0.000007485 0.000002644 0.000003129 -0.000013962 0.000009250 -0.000020632 0.000006512 0.000000492 -0.000026727 0.000010240 0.000012107 -0.000022094 0.000022070 0.000028746 -0.000006989 -0.000006336 -0.000010384 0.000010831 0.000002180 0.000032248 0.000016203 0.000038881 -0.000002875 0.000047405 -0.000019231 -0.000010278 0.000001453 0.000016988 -0.000010976 -0.000013792 -0.000002367 -0.000027537 -0.000013814 -0.000016337 0.000016718 -0.000007403 -0.000008477 0.000005067 -0.000000072 0.000000139 0.000004090 -0.000002431 0.000007748 -0.000006432 -0.000013464 0.000012587 0.000004068 -0.000040315 0.000009194 -0.000001459 -0.000005391 -0.000013764 -0.000053713 0.000032415 -0.000011993 -0.000010529 0.000019781 -0.000006177 0.000015589 0.000008347 -0.000005242 0.000001761 0.000021259 0.000004222 0.000003215 -0.000005539 -0.000019655 -0.000002664 0.000009995 -0.000001400 0.000005538 -0.000005401 -0.000000050 -0.000003226 -0.000005543 0.000002082 -0.000000402 -0.000000738 -0.000005035 -0.000008308 -0.000007883 0.000000169 0.000012804 -0.000007575 0.000000953 0.000000167 -0.000011378 0.000003712 0.000000808 -0.000008271 0.000001667 0.000000851 -0.000000155 0.000000297 0.000007203 0.000001617 -0.000002651 -0.000004938 0.000004895 -0.000011033 -0.000000611 0.000006225 0.000005921 -0.000003012 0.000008964 -0.000003914 -0.000001977 0.000009405 0.000002221 -0.000000783 0.000003613 0.000009370 0.000000936 0.000002660 -0.000004985 -0.000001257 0.000004584 0.000002534 -0.000000692 0.000005815 0.000000308 0.000000491 0.000011115 0.000000106 -0.000002738 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7957,-1.4691,-3.2519;-.6766,-1.4175,3.2873;2.1021,2.6499,-1.1363;-2.1128,2.6044,1.0678;1.8028,1.0617,.4532;-1.6957,1.0125,-.4861;1.3033,-1.3707,-.6077;-1.1273,-1.3863,.6307;1.6535,.58,-1.8023;-1.5654,.5741,1.7807;.7133,-2.6363,-.3166;-.5022,-2.643,.3777;1.3381,-3.8346,-.6477;-1.0918,-3.8486,.7454;.7457,-5.0403,-.2812;-.4636,-5.047,.4164;1.2646,-.7565,-1.8021;-1.134,-.7486,1.8136;1.8478,1.4121,-.7148;-1.7852,1.376,.6756;2.3487,3.6687,-.1109;-2.4385,3.5663,.0123;1.0477,4.2135,.4386;-2.6175,4.9088,.6787;2.2798,-3.8129,-1.1818;-2.0341,-3.8387,1.2786;1.5073,-.7719,.1941;-1.3302,-.8097,-.1872;1.2302,-5.9754,-.5374;-.921,-5.9876,.7013;1.6729,1.022,-2.7133;-1.6207,1.0299,2.6834;2.916,4.4302,-.6443;2.9757,3.2308,.6662;-3.3509,3.2236,-.4802;-1.6245,3.5687,-.7125;1.2708,4.9937,1.1724;.4465,4.655,-.359;.4692,3.4321,.934;-2.8631,5.6548,-.0822;-3.4315,4.8801,1.4074;-1.7006,5.2204,1.1845; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization thiophanate CONF202 octanol EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7957,-1.4691,-3.2519;-.6766,-1.4175,3.2873;2.1021,2.6499,-1.1363;-2.1128,2.6044,1.0678;1.8028,1.0617,.4532;-1.6957,1.0125,-.4861;1.3033,-1.3707,-.6077;-1.1273,-1.3863,.6307;1.6535,.58,-1.8023;-1.5654,.5741,1.7807;.7133,-2.6363,-.3166;-.5022,-2.643,.3777;1.3381,-3.8346,-.6477;-1.0918,-3.8486,.7454;.7457,-5.0403,-.2812;-.4636,-5.047,.4164;1.2646,-.7565,-1.8021;-1.134,-.7486,1.8136;1.8478,1.4121,-.7148;-1.7852,1.376,.6756;2.3487,3.6687,-.1109;-2.4385,3.5663,.0123;1.0477,4.2135,.4386;-2.6175,4.9088,.6787;2.2798,-3.8129,-1.1818;-2.0341,-3.8387,1.2786;1.5073,-.7719,.1941;-1.3302,-.8097,-.1872;1.2302,-5.9754,-.5374;-.921,-5.9876,.7013;1.6729,1.022,-2.7132;-1.6207,1.0299,2.6834;2.916,4.4302,-.6443;2.9757,3.2308,.6662;-3.3509,3.2236,-.4802;-1.6245,3.5687,-.7125;1.2708,4.9937,1.1724;.4465,4.655,-.359;.4692,3.4321,.934;-2.8631,5.6548,-.0822;-3.4315,4.8801,1.4074;-1.7006,5.2204,1.1845; Optimization thiophanate CONF202 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/B/thiophanate/gaussian/octanol/CONF202/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.6822 1.6819 1.3321 1.4664 1.3304 1.4648 1.2203 1.2205 1.4264 1.3436 1.0213 1.4262 1.3438 1.0211 1.392 1.383 1.0127 1.3916 1.383 1.0127 1.3998 1.3913 1.3915 1.3925 1.0829 1.3925 1.0828 1.3961 1.0839 1.0839 1.5137 1.0891 1.0903 1.5095 1.092 1.0899 1.094 1.0921 1.0912 1.0935 1.0929 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 19 20 11 11 17 12 12 18 17 17 19 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 31 31 20 32 32 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.1588 116.6578 125.1023 116.2705 115.8283 125.2061 116.2678 115.856 128.0826 115.1259 116.2324 128.2603 115.06 116.2742 117.6868 121.995 120.2528 117.6655 122.0656 120.2062 119.4754 119.3784 121.1455 119.4768 119.4002 121.1223 120.2785 119.6435 120.0777 120.3093 119.6243 120.0659 125.4894 118.9782 115.5324 125.5338 118.8844 115.5815 125.2185 109.7014 125.078 125.0069 109.8092 125.1836 111.0623 103.3475 108.4259 111.9526 112.3395 109.2868 106.9944 107.7377 108.3321 112.2866 112.3443 108.955 108.9548 110.6976 111.2644 108.2965 108.3216 109.2263 109.0312 111.0585 111.0145 108.3352 108.4248 108.9002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 31 31 17 17 31 31 20 20 32 32 18 18 32 32 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 23 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 0.0897 -179.4029 -82.4907 157.304 41.4006 2.5188 -177.3236 -173.6175 65.4447 -52.282 -102.0229 80.9125 58.1629 -118.9017 -12.9592 167.1317 -173.2227 6.8681 -103.6678 79.2084 56.9682 -120.1556 -12.4536 167.7613 -173.1602 7.0547 167.7567 -12.3279 -3.265 176.6504 -174.5422 5.9643 -3.605 176.9016 169.0199 -11.1799 -3.3285 176.4718 -176.1105 4.0474 -3.8409 176.317 5.9127 -176.9076 -176.9693 0.2104 176.8982 -2.7877 -0.0926 -179.7785 177.0096 -2.6976 -0.0427 -179.7499 -0.1909 -179.9763 179.4892 -0.2962 -0.2409 -179.9682 179.4611 -0.2662 0.3601 -179.9138 -179.8555 -0.1293 -177.9921 -59.0062 62.6467 -63.0345 55.9514 177.6043 60.3769 179.3628 -58.9843 -179.977 -60.6764 60.6388 -61.9718 57.3288 178.644 61.2589 -179.4405 -58.1253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00196 0.00262 0.00273 0.00366 0.00492 0.00615 0.00679 0.00748 0.00760 0.01026 0.01056 0.01073 0.01685 0.01747 0.01772 0.01896 0.01983 0.02114 0.02157 0.02215 0.02487 0.02765 0.02875 0.02905 0.03114 0.04142 0.04300 0.04319 0.04449 0.04493 0.04538 0.04736 0.05282 0.05781 0.06132 0.06410 0.07317 0.08474 0.09476 0.09501 0.10782 0.11209 0.11983 0.12154 0.12182 0.12239 0.12308 0.12379 0.12467 0.12744 0.12855 0.12941 0.13275 0.13456 0.14108 0.16519 0.16570 0.17809 0.18009 0.18500 0.19114 0.19280 0.20045 0.20741 0.21329 0.21652 0.22231 0.22891 0.22939 0.23194 0.23931 0.24202 0.26056 0.27782 0.28367 0.29019 0.29089 0.31030 0.31053 0.31650 0.33081 0.33285 0.33504 0.33574 0.33636 0.33747 0.33874 0.34090 0.34350 0.34434 0.35042 0.35212 0.35331 0.35728 0.35933 0.36017 0.36203 0.37335 0.38125 0.38872 0.41382 0.41625 0.42008 0.42592 0.42779 0.45620 0.45811 0.45944 0.46751 0.49283 0.50596 0.50944 0.51564 0.53455 0.54035 0.70909 0.77323 0.80068 0.82884 2.46465 Angle between quadratic step and forces= 79.47 degrees. 1 2 3 0.00075504 0.00000117 0.00000000 0.00000027 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.17882 3.17824 2.51732 2.77101 2.51407 2.76807 2.30598 2.30646 2.69559 2.53904 1.92994 2.69517 2.53949 1.92964 2.63041 2.61358 1.91364 2.62983 2.61348 1.91381 2.64532 2.62927 2.62954 2.63138 2.04630 2.63146 2.04614 2.63817 2.04832 2.04832 2.86055 2.05818 2.06046 2.85250 2.06357 2.05957 2.06729 2.06368 2.06211 2.06638 2.06530 2.06451 2.04481 2.03606 2.18345 2.02930 2.02159 2.18526 2.02926 2.02207 2.23546 2.00933 2.02864 2.23857 2.00818 2.02937 2.05402 2.12921 2.09881 2.05365 2.13045 2.09799 2.08524 2.08355 2.11439 2.08526 2.08393 2.11398 2.09926 2.08817 2.09575 2.09979 2.08784 2.09554 2.19020 2.07656 2.01642 2.19098 2.07492 2.01728 2.18548 1.91465 2.18302 2.18178 1.91653 2.18487 1.93840 1.80375 1.89239 1.95394 1.96069 1.90741 1.86740 1.88038 1.89075 1.95977 1.96078 1.90162 1.90162 1.93204 1.94193 1.89013 1.89057 1.90636 1.90295 1.93834 1.93757 1.89081 1.89237 1.90067 0.00157 -3.13117 -1.43973 2.74547 0.72258 0.04396 -3.09488 -3.03020 1.14222 -0.91249 -1.78064 1.41219 1.01513 -2.07523 -0.22618 2.91700 -3.02331 0.11987 -1.80934 1.38245 0.99428 -2.09711 -0.21736 2.92799 -3.02222 0.12313 2.92791 -0.21516 -0.05699 3.08313 -3.04634 0.10410 -0.06292 3.08751 2.94995 -0.19513 -0.05809 3.08001 -3.07371 0.07064 -0.06704 3.07731 0.10320 -3.08762 -3.08870 0.00367 3.08746 -0.04865 -0.00162 -3.13773 3.08940 -0.04708 -0.00075 -3.13723 -0.00333 -3.14118 3.13268 -0.00517 -0.00420 -3.14104 3.13219 -0.00465 0.00628 -3.14009 -3.13907 -0.00226 -3.10655 -1.02985 1.09339 -1.10016 0.97654 3.09978 1.05378 3.13047 -1.02947 -3.14119 -1.05900 1.05835 -1.08161 1.00058 3.11793 1.06917 -3.13183 -1.01448 0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00007 0.00003 0.00004 -0.00007 0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00007 0.00006 0.00001 -0.00008 0.00006 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00004 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00002 -0.00003 -0.00006 -0.00014 -0.00002 0.00001 0.00006 0.00001 0.00000 -0.00008 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00011 -0.00007 -0.00025 0.00010 0.00008 -0.00003 0.00020 0.00008 -0.00014 -0.00007 -0.00014 -0.00007 0.00003 0.00010 0.00003 -0.00005 0.00001 -0.00010 0.00008 0.00003 -0.00003 -0.00001 0.00004 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00007 0.00007 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00008 -0.00002 0.00004 -0.00002 0.00006 -0.00000 -0.00008 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00008 -0.00006 -0.00007 0.00004 0.00001 -0.00009 0.00003 0.00007 0.00001 -0.00006 -0.00002 -0.00000 0.00003 0.00003 0.00123 0.00105 -0.00001 -0.00001 -0.00002 -0.00119 -0.00112 0.00145 0.00146 0.00152 0.00057 0.00074 0.00035 0.00052 0.00011 0.00045 0.00033 0.00068 -0.00091 -0.00099 -0.00002 -0.00010 0.00077 0.00067 -0.00014 -0.00024 -0.00216 -0.00248 0.00062 0.00029 0.00207 0.00189 -0.00073 -0.00091 0.00063 0.00073 0.00004 0.00014 -0.00060 -0.00053 -0.00000 0.00006 0.00009 0.00017 -0.00008 0.00000 -0.00016 -0.00019 0.00002 -0.00002 0.00007 0.00005 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00005 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00076 -0.00088 -0.00076 -0.00074 -0.00086 -0.00074 -0.00070 -0.00082 -0.00070 0.00047 0.00044 0.00044 0.00045 0.00042 0.00042 0.00044 0.00041 0.00040 -0.00001 0.00010 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00002 -0.00003 -0.00006 -0.00014 -0.00002 0.00001 0.00006 0.00001 0.00000 -0.00008 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00011 -0.00007 -0.00025 0.00010 0.00008 -0.00003 0.00020 0.00008 -0.00014 -0.00007 -0.00014 -0.00007 0.00003 0.00010 0.00003 -0.00005 0.00001 -0.00010 0.00008 0.00003 -0.00003 -0.00001 0.00004 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00007 0.00007 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00008 -0.00002 0.00004 -0.00002 0.00006 -0.00000 -0.00008 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00008 -0.00006 -0.00007 0.00004 0.00001 -0.00009 0.00003 0.00007 0.00001 -0.00006 -0.00002 -0.00000 0.00003 0.00003 0.00123 0.00105 -0.00001 -0.00001 -0.00002 -0.00119 -0.00112 0.00145 0.00146 0.00152 0.00057 0.00074 0.00035 0.00052 0.00011 0.00045 0.00033 0.00068 -0.00091 -0.00099 -0.00002 -0.00010 0.00077 0.00067 -0.00014 -0.00024 -0.00216 -0.00248 0.00062 0.00029 0.00207 0.00189 -0.00073 -0.00091 0.00063 0.00073 0.00004 0.00014 -0.00060 -0.00053 -0.00000 0.00006 0.00009 0.00017 -0.00008 0.00000 -0.00016 -0.00019 0.00002 -0.00002 0.00007 0.00005 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00005 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00076 -0.00088 -0.00076 -0.00074 -0.00086 -0.00074 -0.00070 -0.00082 -0.00070 0.00047 0.00044 0.00044 0.00045 0.00042 0.00042 0.00044 0.00041 0.00040 3.17881 3.17833 2.51733 2.77099 2.51408 2.76805 2.30598 2.30650 2.69562 2.53906 1.92991 2.69511 2.53934 1.92963 2.63042 2.61364 1.91364 2.62983 2.61340 1.91382 2.64528 2.62926 2.62952 2.63135 2.04630 2.63142 2.04613 2.63819 2.04832 2.04831 2.86054 2.05819 2.06047 2.85247 2.06357 2.05956 2.06731 2.06368 2.06210 2.06639 2.06531 2.06450 2.04469 2.03599 2.18319 2.02941 2.02166 2.18523 2.02945 2.02215 2.23532 2.00926 2.02850 2.23849 2.00821 2.02947 2.05405 2.12917 2.09882 2.05355 2.13052 2.09803 2.08521 2.08353 2.11443 2.08522 2.08396 2.11399 2.09926 2.08817 2.09575 2.09982 2.08780 2.09556 2.19013 2.07663 2.01642 2.19096 2.07492 2.01730 2.18543 1.91462 2.18310 2.18176 1.91657 2.18485 1.93846 1.80375 1.89231 1.95391 1.96070 1.90746 1.86736 1.88038 1.89077 1.95978 1.96085 1.90156 1.90155 1.93208 1.94194 1.89004 1.89060 1.90643 1.90296 1.93828 1.93755 1.89080 1.89240 1.90070 0.00280 -3.13012 -1.43975 2.74547 0.72255 0.04278 -3.09600 -3.02875 1.14369 -0.91097 -1.78006 1.41293 1.01548 -2.07471 -0.22607 2.91745 -3.02298 0.12055 -1.81026 1.38145 0.99427 -2.09721 -0.21658 2.92866 -3.02236 0.12288 2.92575 -0.21765 -0.05637 3.08342 -3.04427 0.10599 -0.06365 3.08661 2.95059 -0.19440 -0.05805 3.08015 -3.07430 0.07011 -0.06704 3.07737 0.10329 -3.08745 -3.08877 0.00367 3.08730 -0.04884 -0.00160 -3.13774 3.08947 -0.04703 -0.00076 -3.13725 -0.00336 -3.14116 3.13268 -0.00512 -0.00420 -3.14104 3.13220 -0.00464 0.00631 -3.14007 -3.13910 -0.00228 -3.10730 -1.03073 1.09264 -1.10090 0.97567 3.09904 1.05308 3.12965 -1.03017 -3.14072 -1.05856 1.05878 -1.08116 1.00100 3.11834 1.06961 -3.13142 -1.01408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000020 0.002878 0.000755 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.736059e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 676 A 652 A 652 1036 676 97 97 2501.8164461657 42 42 42 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 -0.0518137322 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.703100 0.000000 4.811372 6.620693 0.000000 6.611510 4.812920 4.756585 0.000000 4.598578 4.508452 2.266817 4.253098 0.000000 4.473784 4.602406 4.186526 2.263332 3.622663 0.000000 2.694291 4.369611 4.133150 5.502552 2.700270 3.832542 0.000000 4.333488 2.694740 5.462783 4.133693 3.822189 2.706371 2.727942 0.000000 2.652542 5.943400 2.220255 5.149785 2.311211 3.624399 2.314090 4.185506 0.000000 5.922562 2.650749 5.125295 2.220286 3.653056 2.312486 4.209111 2.314655 4.816603 0.000000 3.159885 4.050406 5.526788 6.112935 3.931305 4.375567 1.426446 2.418188 3.665537 4.460755 0.000000 4.029445 3.162003 6.090167 5.532191 4.363915 3.941223 2.418653 1.426222 4.448318 3.667274 1.399841 0.000000 3.559708 5.038420 6.547675 7.504100 5.040036 5.720491 2.464497 3.702224 4.574017 5.810712 1.391348 2.420318 0.000000 5.020241 3.541755 7.481506 6.541191 5.707465 5.050900 3.702382 2.465266 5.800017 4.566921 2.419876 1.391491 2.800907 0.000000 4.645520 5.280322 7.855643 8.272317 6.236303 6.529804 3.726086 4.206103 5.892878 6.412046 2.404455 2.781775 1.392465 2.418722 0.000000 5.276716 4.632589 8.260579 7.854164 6.515713 6.249033 4.205518 3.726600 6.408474 5.888352 2.780983 2.404632 2.418314 1.392507 1.396057 0.000000 1.682159 5.487014 3.570531 5.562248 2.946488 3.691148 1.343603 3.469320 1.391951 4.755658 2.458501 3.381134 3.288258 4.647948 4.575285 5.130011 0.000000 5.468257 1.681850 5.542903 3.571581 3.708411 2.950477 3.491450 1.343838 4.754995 1.391648 3.393216 2.459662 4.657545 3.279200 5.132279 4.569290 4.338952 0.000000 3.980598 5.513316 1.332109 4.503934 1.220272 3.573271 2.837587 4.300284 1.383049 4.310478 4.223225 4.812525 5.271861 6.200708 6.560221 6.952905 2.495033 4.466827 0.000000 5.493709 3.981713 4.474016 1.330390 3.608569 1.220528 4.327859 2.839931 4.312570 1.382994 4.829688 4.229368 6.217446 5.270916 6.963474 6.562739 4.470804 2.496592 3.890165 0.000000 6.218955 6.824204 1.466354 4.735692 2.722618 4.853174 5.170613 6.179409 3.589507 5.336200 6.516949 6.942949 7.590101 8.311465 8.856969 9.173404 4.859858 5.945161 2.389132 4.792090 0.000000 6.816947 6.218429 4.772436 1.464798 4.945296 2.705988 6.225763 5.160447 5.381026 3.583706 6.965275 6.514517 8.334999 7.571831 9.181469 8.846121 5.974312 4.854350 4.852012 2.379963 4.789897 0.000000 6.780594 6.541919 2.457037 3.601921 3.241035 4.316022 5.687164 6.010424 4.311800 4.677066 6.899497 7.029827 8.126336 8.346846 9.286718 9.383109 5.456150 5.592189 3.133489 4.016591 1.513739 3.571333 0.000000 8.232743 7.112943 5.538163 2.390953 5.864263 4.169913 7.513995 6.469264 6.567769 4.594642 8.307474 7.848276 9.687806 8.889599 10.545968 10.189568 7.302166 5.957722 5.840199 3.629515 5.179210 1.509479 3.738255 0.000000 3.461343 5.869486 6.465401 8.095412 5.163535 6.290632 2.692058 4.558652 4.480466 6.542751 2.141645 3.397059 1.082853 3.883662 2.161313 3.406401 3.279697 5.478689 5.263543 6.848239 7.558144 8.839716 8.280512 10.174108 0.000000 5.843594 3.426369 8.064860 6.446945 6.278278 5.173228 4.559348 2.693766 6.528030 4.465922 3.396843 2.141938 3.883585 1.082769 3.406471 2.161040 5.465517 3.262707 6.827431 5.255333 8.803439 7.523362 8.662628 8.787413 4.966280 0.000000 3.587124 3.841104 3.719270 5.026673 1.875276 3.729049 1.021279 2.740229 2.415565 3.710898 2.089820 2.751883 3.180782 4.065115 4.361777 4.712785 2.010956 3.098325 2.390014 3.960564 4.529934 5.867113 5.012574 7.037012 3.425944 4.808602 0.000000 3.787652 3.587364 4.964899 3.720635 3.705077 1.882327 2.725257 1.021124 3.666340 2.417231 2.743934 2.089465 4.059788 3.187762 4.713410 4.366999 3.056742 2.011338 3.913358 2.393479 5.796208 4.518587 5.592743 5.925226 4.800013 3.437864 2.863245 0.000000 5.278652 6.248120 8.689995 9.346921 7.129549 7.575912 4.605860 5.289847 6.689776 7.489047 3.386082 3.865700 2.146366 3.400089 1.083926 2.154215 5.370069 6.199739 7.415437 8.037909 9.718156 10.237534 10.237242 11.608225 2.488694 4.303428 5.261970 5.776106 0.000000 6.244215 5.256695 9.333903 8.681909 7.561244 7.142157 5.289261 4.606435 7.485221 6.681020 3.864904 3.386128 3.399703 2.146196 2.154087 1.083922 6.197346 5.360011 8.026606 7.414158 10.227109 9.698157 10.392633 11.027675 4.303482 2.488000 5.775498 5.269463 2.482332 0.000000 2.695431 6.890436 2.306784 5.579561 3.169332 4.038255 3.208559 4.982234 1.012654 5.557250 4.477495 5.264732 5.288218 6.582444 6.597434 7.154897 2.039614 5.612990 2.043628 4.854686 3.772831 5.550316 4.528952 6.709741 5.107774 7.300870 3.420281 4.330623 7.341274 8.217089 0.000000 6.878351 2.691768 5.574397 2.308979 4.085951 3.170467 5.014384 3.208554 5.571768 1.012745 5.280977 4.478559 6.596494 5.275910 7.157898 6.588388 5.624591 2.038694 4.870807 2.044100 5.525179 3.773259 4.721759 4.478674 7.321574 5.084006 4.384901 3.421834 8.220428 7.325485 6.322327 0.000000 6.789512 7.909489 2.018370 5.617258 3.713544 5.742247 6.020990 7.197564 4.214147 6.390096 7.409133 7.922073 8.414101 9.302281 9.722795 10.117545 5.565038 7.018772 3.202323 5.759472 1.089144 5.463370 2.170328 5.709557 8.285019 9.827279 5.454309 6.759835 10.541842 11.183127 4.176335 6.574006 0.000000 6.495680 6.466573 2.085610 5.142642 2.475128 5.298215 5.059012 6.176838 3.856038 5.377959 6.364602 6.832384 7.370798 8.165131 8.618717 8.967390 4.991930 5.834532 2.547014 5.109511 1.090349 5.463941 2.175997 5.839530 7.315237 8.686274 4.289654 5.966158 9.447241 10.008185 4.242309 5.480919 1.777521 0.000000 6.848199 6.548722 5.522189 2.076711 5.666128 2.762019 6.541063 5.237317 5.812078 3.913980 7.133217 6.577842 8.475406 7.524734 9.225679 8.805886 6.236322 5.094501 5.510265 2.683405 5.728868 1.091995 4.601304 2.172836 9.039254 7.396107 6.326199 4.520641 10.276757 9.599228 5.922164 4.220725 6.384123 6.429691 0.000000 6.138927 6.462152 3.861537 2.082717 4.403421 2.567256 5.742948 5.157872 4.567901 3.897065 6.642667 6.405791 7.974394 7.578026 8.939778 8.766640 5.314374 5.025987 4.087564 2.600090 4.019741 1.089878 2.980191 2.171920 8.363728 7.681259 5.428775 4.419625 9.963518 9.685885 4.621928 4.240028 4.622030 4.814300 1.775799 0.000000 7.846515 7.026270 3.393222 4.143510 4.032412 5.234572 6.608683 6.837243 5.336272 5.286488 7.793900 7.879995 9.014195 9.162436 10.152301 10.217402 6.473966 6.258391 4.089257 4.761693 2.136342 4.140374 1.093965 3.920463 9.171409 9.431022 5.852767 6.503287 11.101617 11.207721 5.570821 5.133799 2.514830 2.504097 5.217757 3.737143 0.000000 6.782016 7.171667 2.713897 3.576475 3.925653 4.227686 6.091392 6.320889 4.488375 5.027950 7.296348 7.396239 8.541194 8.711947 9.700249 9.775455 5.660077 6.034644 3.550571 4.099143 2.156965 3.105927 1.092053 3.244951 8.703014 8.998786 5.557232 5.748840 10.660787 10.782323 4.499464 5.164463 2.496025 3.078374 4.060093 2.365211 1.771844 0.000000 6.453708 5.510811 2.750323 2.714704 2.761902 3.543719 5.112646 5.084983 4.126078 3.608942 6.200739 6.177370 7.487418 7.448527 8.563542 8.545941 5.065904 4.563047 2.949501 3.062113 2.163402 3.053297 1.091221 3.431274 7.761681 7.697330 4.393018 4.742092 9.552233 9.524487 4.534322 3.632978 3.078027 2.528829 4.078829 2.667085 1.771451 1.779937 0.000000 8.612997 8.133311 5.898563 3.345185 6.569064 4.803829 8.184878 7.286796 7.007959 5.564794 9.032579 8.639348 10.393157 9.702393 11.289245 10.978825 7.816703 6.898250 6.371252 4.476996 5.577433 2.133234 4.200298 1.093483 10.830232 9.626199 7.776808 6.644522 12.337898 11.829149 6.997176 5.530046 5.934094 6.366127 2.511391 2.506541 4.370398 3.468405 4.132454 0.000000 8.938203 7.126243 6.485750 2.652075 6.548917 4.642982 8.096428 6.721646 7.392614 4.707772 8.754919 8.138719 10.144896 9.061086 10.895638 10.408601 8.007907 6.093059 6.663509 3.940125 6.097828 2.158366 4.630999 1.092912 10.718705 8.830984 7.603254 6.271540 11.973176 11.176204 7.610539 4.442018 6.686037 6.657524 2.512743 3.078772 4.709611 4.267375 4.187671 1.772583 0.000000 8.406181 7.037949 5.143372 2.650934 5.486672 4.527481 7.461835 6.654644 6.457947 4.686373 8.355202 7.995088 9.725476 9.100081 10.649683 10.370223 7.310052 6.028746 5.540975 3.878895 4.525799 2.157498 3.020501 1.092489 10.151041 9.065739 6.868783 6.195269 11.700538 11.245472 6.648340 4.451295 5.028157 5.108402 3.079336 2.516432 2.980147 2.704190 2.822985 1.773241 1.778063 0.000000 C14H18N4O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6952,2.8031,1.7109;-1.1193,-2.9572,-1.6683;2.3775,2.6037,-.8429;2.8986,-1.8515,.7396;.922,1.0626,-1.6458;1.1864,-.6155,1.5539;-1.5009,1.2261,-.465;-1.1916,-1.3181,.4694;.3316,2.5542,.018;.8659,-2.2319,-.0685;-2.6792,.4731,-.1833;-2.5192,-.8538,.2328;-3.9532,1.0008,-.3688;-3.6336,-1.6556,.4596;-5.0675,.198,-.1391;-4.908,-1.1271,.2702;-.9547,2.1412,.3533;-.4907,-2.1143,-.3557;1.199,1.9851,-.8967;1.6225,-1.4829,.8142;3.4213,2.1363,-1.7606;3.8281,-1.1921,1.6598;4.1297,.9196,-1.2045;5.2175,-1.6479,1.2853;-4.0605,2.028,-.6945;-3.4949,-2.6789,.7851;-.8823,.8457,-1.1831;-.6442,-.7928,1.1528;-6.0612,.6062,-.2832;-5.7778,-1.7494,.4467;.7168,3.2821,.6073;1.3753,-2.8768,-.6604;4.0877,2.9939,-1.8413;2.9649,1.9423,-2.7317;3.5554,-1.4862,2.6755;3.7042,-.1141,1.5581;4.9224,.6223,-1.8973;4.5858,1.1465,-.2385;3.4424,.0799,-1.089;5.9408,-1.1739,1.9546;5.3155,-2.7318,1.3854;5.4595,-1.3639,.2585; 0.2779688 0.1560583 0.1222243 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= 652 RedAO= T EigKep= 2.76D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 8.62D-07 NBFU= 650 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= 668 668 668 668 668 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.13267348220 -1861.13267348 1 1.855690293684e+03 -9.383099697685e+03 3.164512502006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323694068 LenY= 11323236416 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13014 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 2.96D+02 5.66D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 4.56D+01 1.24D+00. 126 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.82D-01 6.69D-02. 126 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 2.16D-03 8.03D-03. 126 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 5.59D-06 2.81D-04. 116 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 9.86D-09 8.59D-06. 51 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.51D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 2.12D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 800 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.211 5.902 337.355 -6.822 45.409 299.036 426.306 5.416 381.119 -7.300 60.768 364.051 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37531.900S 2023-01-23T23:40:02.000 -88.80587 -88.80585 -19.18567 -19.18540 -19.13359 -19.13319 -14.38013 -14.37992 -14.36561 -14.36518 -10.35577 -10.35553 -10.31245 -10.31231 -10.23310 -10.23285 -10.23164 -10.23108 -10.18658 -10.18653 -10.18398 -10.18344 -10.16434 -10.16296 -7.89362 -7.89361 -5.85787 -5.85786 -5.85209 -5.85208 -5.84860 -5.84859 -1.14052 -1.13953 -1.05126 -1.04996 -1.01511 -1.00510 -0.95391 -0.93371 -0.86376 -0.79706 -0.79191 -0.76745 -0.76410 -0.75006 -0.74112 -0.68010 -0.67365 -0.65232 -0.64618 -0.61520 -0.61065 -0.59941 -0.59266 -0.57527 -0.56861 -0.55541 -0.55121 -0.53940 -0.51783 -0.51563 -0.50106 -0.49460 -0.48561 -0.48061 -0.46817 -0.46075 -0.45648 -0.44240 -0.43434 -0.43024 -0.41331 -0.41217 -0.39902 -0.39653 -0.39593 -0.39113 -0.38240 -0.37991 -0.37802 -0.37096 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0.31491 0.31935 0.32409 0.32917 0.33113 0.33562 0.33765 0.34193 0.34559 0.34712 0.34960 0.35032 0.35380 0.35959 0.36506 0.36966 0.37358 0.37717 0.37762 0.38181 0.38576 0.39079 0.39201 0.39800 0.40134 0.40899 0.41368 0.41675 0.41976 0.42112 0.42782 0.43629 0.44284 0.45080 0.45290 0.45821 0.46397 0.47252 0.47623 0.48659 0.49954 0.50411 0.51737 0.52893 0.53125 0.53806 0.54282 0.55253 0.55499 0.55870 0.56081 0.57531 0.58582 0.58956 0.59137 0.59762 0.60635 0.60992 0.61605 0.62202 0.62868 0.63253 0.63503 0.64267 0.64439 0.66093 0.66789 0.67189 0.67512 0.67792 0.67941 0.68403 0.69015 0.69304 0.69972 0.70610 0.70903 0.71152 0.71480 0.72040 0.72117 0.72551 0.72900 0.73345 0.73927 0.74593 0.75431 0.75820 0.76508 0.77027 0.77489 0.77954 0.78273 0.78543 0.79528 0.80609 0.82116 0.82806 0.82846 0.83143 0.84339 0.84773 0.85820 0.86444 0.86503 0.86675 0.87287 0.88211 0.89360 0.89952 0.90131 0.91234 0.92119 0.92549 0.92710 0.95132 0.95354 0.95682 0.96975 0.97257 0.97414 0.98376 0.98658 0.99939 1.00507 1.00690 1.01251 1.01523 1.02792 1.03141 1.03914 1.05012 1.05855 1.06245 1.06825 1.07379 1.08473 1.08794 1.09008 1.09994 1.10924 1.11660 1.12811 1.13677 1.14207 1.15141 1.16062 1.18501 1.20098 1.21168 1.22261 1.22345 1.23068 1.23834 1.25593 1.26188 1.26583 1.27640 1.28377 1.29552 1.30806 1.31797 1.32942 1.33238 1.34333 1.35148 1.35786 1.37594 1.39050 1.39541 1.40744 1.40760 1.42946 1.45092 1.46476 1.46855 1.47788 1.48827 1.50063 1.51199 1.51740 1.51974 1.53135 1.53946 1.55419 1.55430 1.56696 1.56863 1.57152 1.58844 1.59253 1.60647 1.61028 1.61623 1.62060 1.62177 1.62556 1.64030 1.65728 1.65898 1.66975 1.67166 1.67401 1.68477 1.69173 1.69969 1.70367 1.71047 1.71668 1.72545 1.72995 1.74079 1.74706 1.75320 1.75607 1.77165 1.77352 1.78080 1.78333 1.78890 1.80164 1.81301 1.82013 1.83166 1.84559 1.84900 1.85037 1.86026 1.86737 1.86863 1.87956 1.88154 1.89713 1.90519 1.90773 1.91730 1.92869 1.94234 1.94718 1.94996 1.96869 1.97767 1.98956 1.99215 2.00548 2.02120 2.03355 2.04176 2.04316 2.05281 2.07367 2.08893 2.10900 2.11530 2.12106 2.13192 2.14129 2.15691 2.18439 2.18562 2.18896 2.19630 2.19922 2.20971 2.24160 2.25232 2.26802 2.28224 2.29389 2.33289 2.34252 2.35622 2.36011 2.36807 2.37528 2.38009 2.41072 2.41576 2.46403 2.47026 2.47387 2.49535 2.50277 2.50725 2.52745 2.52944 2.53621 2.56969 2.57325 2.58894 2.60137 2.61423 2.61778 2.62086 2.63818 2.64483 2.64897 2.65677 2.67440 2.67769 2.69311 2.69765 2.70335 2.70593 2.71385 2.72136 2.72782 2.73907 2.73984 2.74831 2.75530 2.76054 2.76890 2.77645 2.78066 2.79063 2.79607 2.81991 2.83519 2.84501 2.85823 2.87523 2.87757 2.88204 2.89257 2.89664 2.90697 2.91648 2.92817 2.93627 2.94640 2.96362 2.97148 2.98567 3.03252 3.03962 3.04247 3.04980 3.08374 3.09714 3.10205 3.11011 3.12500 3.13545 3.16788 3.19160 3.19483 3.19962 3.20494 3.21778 3.28237 3.28950 3.31767 3.33477 3.34140 3.35607 3.36422 3.36769 3.37029 3.41985 3.43775 3.44544 3.48577 3.52298 3.54211 3.58686 3.61876 3.65357 3.67064 3.67920 3.80223 3.80683 3.81533 3.81823 3.83652 3.84217 3.85238 3.87729 3.90479 3.91176 3.93531 3.95185 4.00297 4.02132 4.04659 4.06016 4.07316 4.11037 4.11347 4.13092 4.18223 4.24432 4.25612 4.62981 4.63202 4.78377 4.79001 4.85073 4.85915 4.96092 5.04628 5.06441 5.11215 5.11532 5.13745 5.16857 5.27465 5.28322 5.40185 5.41212 5.70833 5.72789 5.89921 5.91954 8.01563 8.03044 17.37328 17.37460 17.43000 17.43798 17.57716 17.58565 23.58604 23.72623 23.75025 23.81926 23.83495 23.86692 23.86919 23.94835 23.95841 23.97892 23.99137 24.05692 24.08965 24.18651 35.55664 35.59441 35.62975 35.65607 49.89781 49.91036 50.00550 50.02845 189.19359 189.21325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.429241 -0.450990 -0.088612 -0.047567 -0.335412 -0.297773 -0.011230 -0.013379 -0.143325 -0.092252 0.112895 0.106914 -0.183501 -0.177433 -0.304442 -0.295577 -0.087606 -0.067120 0.069473 -0.017735 -0.151927 -0.086136 -0.390993 -0.479580 0.165576 0.165812 0.348975 0.346849 0.167174 0.167113 0.368216 0.364910 0.188619 0.192885 0.192901 0.194062 0.166275 0.168392 0.165354 0.172538 0.162572 0.164323 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O N N N N C C C C C C C C C C C C C C -0.429241 -0.450990 -0.088612 -0.047567 -0.335412 -0.297773 0.337746 0.333470 0.224891 0.272658 0.112895 0.106914 -0.017925 -0.011620 -0.137268 -0.128464 -0.087606 -0.067120 0.069473 -0.017735 0.229577 0.300827 0.109028 0.019854 0.00000 3.18292185e+00 2.08190442e-01 -4.39434016e-02 4.21210998e+02 5.90214823e+00 3.37354897e+02 -6.82183952e+00 4.54092408e+01 2.99035637e+02 -9.4068 -2.8809 0.0010 0.0015 0.0017 13.8342 22.1139 27.0772 36.8446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9477 26.0165 36.7781 47.9853 55.2860 62.9049 76.0005 78.4754 94.9345 103.7232 111.4902 121.8522 138.7730 152.2066 168.2347 173.4082 181.0672 199.9787 245.0518 259.9099 278.4043 286.0921 309.8093 327.2987 348.9819 367.1299 384.0886 397.6993 428.7507 454.8623 489.8487 509.3668 541.9631 568.0561 584.8753 595.4727 612.7681 616.9437 649.5980 662.5736 698.3152 715.8156 719.9252 725.9131 745.7927 770.0309 775.4977 780.2059 787.4252 798.7409 828.7427 838.6435 866.3030 877.2067 890.3881 955.6321 962.2133 974.9383 995.5809 1009.5443 1018.1384 1038.2782 1041.4810 1056.0560 1111.1258 1120.7937 1135.0060 1173.0451 1181.4425 1182.6107 1190.1948 1197.9969 1230.8457 1241.4255 1248.8449 1291.3377 1306.6943 1309.8426 1325.5935 1326.7347 1357.6314 1372.2637 1398.0814 1400.8873 1417.7399 1428.2637 1470.3247 1472.5553 1481.7056 1486.9077 1487.8239 1498.5294 1508.8475 1517.7092 1529.5754 1532.3601 1558.2273 1571.9923 1623.6380 1647.0283 1714.1415 1715.1110 3035.9358 3038.7505 3068.7461 3082.9729 3101.6224 3105.7245 3108.0501 3119.2939 3131.1473 3145.6007 3176.1556 3188.7118 3201.6180 3205.0039 3402.9298 3406.3439 3584.3680 3589.3629 11.3172 7.8651 5.3912 5.8067 5.1012 6.0971 4.1589 3.6609 7.5342 4.7907 5.5332 5.0699 4.9044 4.8354 3.5978 3.2494 3.5321 3.6179 1.6559 3.5122 2.0347 2.1837 3.9037 4.0368 6.6148 7.3760 6.9278 4.5435 3.9729 3.4850 4.4239 4.5720 5.7866 4.8732 1.5652 1.3401 2.4315 1.4259 5.3040 3.4525 2.0037 2.0547 3.0112 4.6861 7.2447 2.1284 6.3388 7.3418 2.5730 4.0115 1.2578 1.1589 3.1280 3.3894 1.5533 3.7566 3.3614 1.4884 3.5664 1.3225 3.7263 5.4254 5.3709 2.0264 2.0436 1.9625 2.1941 1.5375 1.1191 1.9698 2.2663 1.8873 2.2389 5.3739 5.3499 3.4343 1.0989 1.6091 1.7847 2.0664 3.2995 2.6409 1.2991 1.3063 1.3277 1.3983 1.0375 1.0389 1.0595 2.4846 1.0666 1.0949 2.4090 1.1246 1.6923 1.6178 1.9170 2.3921 5.4756 6.1908 7.6814 7.4661 1.0352 1.0359 1.0614 1.0625 1.1035 1.0980 1.1002 1.1039 1.1074 1.1091 1.0877 1.0919 1.0945 1.0972 1.0778 1.0776 1.0790 1.0786 0.0032 0.0031 0.0043 0.0079 0.0092 0.0142 0.0142 0.0133 0.0400 0.0304 0.0405 0.0444 0.0556 0.0660 0.0600 0.0576 0.0682 0.0852 0.0586 0.1398 0.0929 0.1053 0.2208 0.2548 0.4746 0.5857 0.6022 0.4234 0.4303 0.4248 0.6254 0.6989 1.0014 0.9265 0.3155 0.2800 0.5379 0.3198 1.3187 0.8930 0.5757 0.6203 0.9195 1.4549 2.3741 0.7436 2.2460 2.6331 0.9399 1.5079 0.5090 0.4802 1.3831 1.5367 0.7255 2.0213 1.8336 0.8336 2.0827 0.7941 2.2759 3.4460 3.4324 1.3315 1.4865 1.4525 1.6654 1.2465 0.9204 1.6232 1.8914 1.5959 1.9985 4.8795 4.9160 3.3742 1.1055 1.6266 1.8478 2.1431 3.5831 2.9301 1.4961 1.5104 1.5723 1.6806 1.3215 1.3273 1.3705 3.2365 1.3910 1.4486 3.2313 1.5262 2.3328 2.2382 2.7424 3.4829 8.5047 9.8946 13.2980 12.9399 5.6218 5.6358 5.8889 5.9499 6.2547 6.2402 6.2620 6.3283 6.3968 6.4657 6.4648 6.5413 6.6098 6.6401 7.3538 7.3666 8.1678 8.1876 2.7028 1.5081 1.0446 0.1124 0.9841 1.7392 3.1400 1.3798 10.5162 3.6975 1.7703 1.4951 7.4003 0.5041 13.0278 2.7409 2.3023 13.9639 26.6439 5.5817 6.4299 0.8207 15.1560 1.0742 19.4269 4.1295 22.6505 25.5342 11.5286 6.6710 12.2203 2.3323 12.3259 9.3650 172.8904 95.7290 14.3557 96.1088 25.6760 0.8234 152.1237 106.5057 34.4771 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Gaussian 16 23-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 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oldchk=/home/apulgar/almacen/pesticidas/B/thiophanate/gaussian/octanol/CONF202/ #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 thiophanate CONF202 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 676 A 652 A 652 1036 676 97 97 2501.8164461657 42 42 42 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 -0.0518137322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.703100 0.000000 4.811372 6.620693 0.000000 6.611510 4.812920 4.756585 0.000000 4.598578 4.508452 2.266817 4.253098 0.000000 4.473784 4.602406 4.186526 2.263332 3.622663 0.000000 2.694291 4.369611 4.133150 5.502552 2.700270 3.832542 0.000000 4.333488 2.694740 5.462783 4.133693 3.822189 2.706371 2.727942 0.000000 2.652542 5.943400 2.220255 5.149785 2.311211 3.624399 2.314090 4.185506 0.000000 5.922562 2.650749 5.125295 2.220286 3.653056 2.312486 4.209111 2.314655 4.816603 0.000000 3.159885 4.050406 5.526788 6.112935 3.931305 4.375567 1.426446 2.418188 3.665537 4.460755 0.000000 4.029445 3.162003 6.090167 5.532191 4.363915 3.941223 2.418653 1.426222 4.448318 3.667274 1.399841 0.000000 3.559708 5.038420 6.547675 7.504100 5.040036 5.720491 2.464497 3.702224 4.574017 5.810712 1.391348 2.420318 0.000000 5.020241 3.541755 7.481506 6.541191 5.707465 5.050900 3.702382 2.465266 5.800017 4.566921 2.419876 1.391491 2.800907 0.000000 4.645520 5.280322 7.855643 8.272317 6.236303 6.529804 3.726086 4.206103 5.892878 6.412046 2.404455 2.781775 1.392465 2.418722 0.000000 5.276716 4.632589 8.260579 7.854164 6.515713 6.249033 4.205518 3.726600 6.408474 5.888352 2.780983 2.404632 2.418314 1.392507 1.396057 0.000000 1.682159 5.487014 3.570531 5.562248 2.946488 3.691148 1.343603 3.469320 1.391951 4.755658 2.458501 3.381134 3.288258 4.647948 4.575285 5.130011 0.000000 5.468257 1.681850 5.542903 3.571581 3.708411 2.950477 3.491450 1.343838 4.754995 1.391648 3.393216 2.459662 4.657545 3.279200 5.132279 4.569290 4.338952 0.000000 3.980598 5.513316 1.332109 4.503934 1.220272 3.573271 2.837587 4.300284 1.383049 4.310478 4.223225 4.812525 5.271861 6.200708 6.560221 6.952905 2.495033 4.466827 0.000000 5.493709 3.981713 4.474016 1.330390 3.608569 1.220528 4.327859 2.839931 4.312570 1.382994 4.829688 4.229368 6.217446 5.270916 6.963474 6.562739 4.470804 2.496592 3.890165 0.000000 6.218955 6.824204 1.466354 4.735692 2.722618 4.853174 5.170613 6.179409 3.589507 5.336200 6.516949 6.942949 7.590101 8.311465 8.856969 9.173404 4.859858 5.945161 2.389132 4.792090 0.000000 6.816947 6.218429 4.772436 1.464798 4.945296 2.705988 6.225763 5.160447 5.381026 3.583706 6.965275 6.514517 8.334999 7.571831 9.181469 8.846121 5.974312 4.854350 4.852012 2.379963 4.789897 0.000000 6.780594 6.541919 2.457037 3.601921 3.241035 4.316022 5.687164 6.010424 4.311800 4.677066 6.899497 7.029827 8.126336 8.346846 9.286718 9.383109 5.456150 5.592189 3.133489 4.016591 1.513739 3.571333 0.000000 8.232743 7.112943 5.538163 2.390953 5.864263 4.169913 7.513995 6.469264 6.567769 4.594642 8.307474 7.848276 9.687806 8.889599 10.545968 10.189568 7.302166 5.957722 5.840199 3.629515 5.179210 1.509479 3.738255 0.000000 3.461343 5.869486 6.465401 8.095412 5.163535 6.290632 2.692058 4.558652 4.480466 6.542751 2.141645 3.397059 1.082853 3.883662 2.161313 3.406401 3.279697 5.478689 5.263543 6.848239 7.558144 8.839716 8.280512 10.174108 0.000000 5.843594 3.426369 8.064860 6.446945 6.278278 5.173228 4.559348 2.693766 6.528030 4.465922 3.396843 2.141938 3.883585 1.082769 3.406471 2.161040 5.465517 3.262707 6.827431 5.255333 8.803439 7.523362 8.662628 8.787413 4.966280 0.000000 3.587124 3.841104 3.719270 5.026673 1.875276 3.729049 1.021279 2.740229 2.415565 3.710898 2.089820 2.751883 3.180782 4.065115 4.361777 4.712785 2.010956 3.098325 2.390014 3.960564 4.529934 5.867113 5.012574 7.037012 3.425944 4.808602 0.000000 3.787652 3.587364 4.964899 3.720635 3.705077 1.882327 2.725257 1.021124 3.666340 2.417231 2.743934 2.089465 4.059788 3.187762 4.713410 4.366999 3.056742 2.011338 3.913358 2.393479 5.796208 4.518587 5.592743 5.925226 4.800013 3.437864 2.863245 0.000000 5.278652 6.248120 8.689995 9.346921 7.129549 7.575912 4.605860 5.289847 6.689776 7.489047 3.386082 3.865700 2.146366 3.400089 1.083926 2.154215 5.370069 6.199739 7.415437 8.037909 9.718156 10.237534 10.237242 11.608225 2.488694 4.303428 5.261970 5.776106 0.000000 6.244215 5.256695 9.333903 8.681909 7.561244 7.142157 5.289261 4.606435 7.485221 6.681020 3.864904 3.386128 3.399703 2.146196 2.154087 1.083922 6.197346 5.360011 8.026606 7.414158 10.227109 9.698157 10.392633 11.027675 4.303482 2.488000 5.775498 5.269463 2.482332 0.000000 2.695431 6.890436 2.306784 5.579561 3.169332 4.038255 3.208559 4.982234 1.012654 5.557250 4.477495 5.264732 5.288218 6.582444 6.597434 7.154897 2.039614 5.612990 2.043628 4.854686 3.772831 5.550316 4.528952 6.709741 5.107774 7.300870 3.420281 4.330623 7.341274 8.217089 0.000000 6.878351 2.691768 5.574397 2.308979 4.085951 3.170467 5.014384 3.208554 5.571768 1.012745 5.280977 4.478559 6.596494 5.275910 7.157898 6.588388 5.624591 2.038694 4.870807 2.044100 5.525179 3.773259 4.721759 4.478674 7.321574 5.084006 4.384901 3.421834 8.220428 7.325485 6.322327 0.000000 6.789512 7.909489 2.018370 5.617258 3.713544 5.742247 6.020990 7.197564 4.214147 6.390096 7.409133 7.922073 8.414101 9.302281 9.722795 10.117545 5.565038 7.018772 3.202323 5.759472 1.089144 5.463370 2.170328 5.709557 8.285019 9.827279 5.454309 6.759835 10.541842 11.183127 4.176335 6.574006 0.000000 6.495680 6.466573 2.085610 5.142642 2.475128 5.298215 5.059012 6.176838 3.856038 5.377959 6.364602 6.832384 7.370798 8.165131 8.618717 8.967390 4.991930 5.834532 2.547014 5.109511 1.090349 5.463941 2.175997 5.839530 7.315237 8.686274 4.289654 5.966158 9.447241 10.008185 4.242309 5.480919 1.777521 0.000000 6.848199 6.548722 5.522189 2.076711 5.666128 2.762019 6.541063 5.237317 5.812078 3.913980 7.133217 6.577842 8.475406 7.524734 9.225679 8.805886 6.236322 5.094501 5.510265 2.683405 5.728868 1.091995 4.601304 2.172836 9.039254 7.396107 6.326199 4.520641 10.276757 9.599228 5.922164 4.220725 6.384123 6.429691 0.000000 6.138927 6.462152 3.861537 2.082717 4.403421 2.567256 5.742948 5.157872 4.567901 3.897065 6.642667 6.405791 7.974394 7.578026 8.939778 8.766640 5.314374 5.025987 4.087564 2.600090 4.019741 1.089878 2.980191 2.171920 8.363728 7.681259 5.428775 4.419625 9.963518 9.685885 4.621928 4.240028 4.622030 4.814300 1.775799 0.000000 7.846515 7.026270 3.393222 4.143510 4.032412 5.234572 6.608683 6.837243 5.336272 5.286488 7.793900 7.879995 9.014195 9.162436 10.152301 10.217402 6.473966 6.258391 4.089257 4.761693 2.136342 4.140374 1.093965 3.920463 9.171409 9.431022 5.852767 6.503287 11.101617 11.207721 5.570821 5.133799 2.514830 2.504097 5.217757 3.737143 0.000000 6.782016 7.171667 2.713897 3.576475 3.925653 4.227686 6.091392 6.320889 4.488375 5.027950 7.296348 7.396239 8.541194 8.711947 9.700249 9.775455 5.660077 6.034644 3.550571 4.099143 2.156965 3.105927 1.092053 3.244951 8.703014 8.998786 5.557232 5.748840 10.660787 10.782323 4.499464 5.164463 2.496025 3.078374 4.060093 2.365211 1.771844 0.000000 6.453708 5.510811 2.750323 2.714704 2.761902 3.543719 5.112646 5.084983 4.126078 3.608942 6.200739 6.177370 7.487418 7.448527 8.563542 8.545941 5.065904 4.563047 2.949501 3.062113 2.163402 3.053297 1.091221 3.431274 7.761681 7.697330 4.393018 4.742092 9.552233 9.524487 4.534322 3.632978 3.078027 2.528829 4.078829 2.667085 1.771451 1.779937 0.000000 8.612997 8.133311 5.898563 3.345185 6.569064 4.803829 8.184878 7.286796 7.007959 5.564794 9.032579 8.639348 10.393157 9.702393 11.289245 10.978825 7.816703 6.898250 6.371252 4.476996 5.577433 2.133234 4.200298 1.093483 10.830232 9.626199 7.776808 6.644522 12.337898 11.829149 6.997176 5.530046 5.934094 6.366127 2.511391 2.506541 4.370398 3.468405 4.132454 0.000000 8.938203 7.126243 6.485750 2.652075 6.548917 4.642982 8.096428 6.721646 7.392614 4.707772 8.754919 8.138719 10.144896 9.061086 10.895638 10.408601 8.007907 6.093059 6.663509 3.940125 6.097828 2.158366 4.630999 1.092912 10.718705 8.830984 7.603254 6.271540 11.973176 11.176204 7.610539 4.442018 6.686037 6.657524 2.512743 3.078772 4.709611 4.267375 4.187671 1.772583 0.000000 8.406181 7.037949 5.143372 2.650934 5.486672 4.527481 7.461835 6.654644 6.457947 4.686373 8.355202 7.995088 9.725476 9.100081 10.649683 10.370223 7.310052 6.028746 5.540975 3.878895 4.525799 2.157498 3.020501 1.092489 10.151041 9.065739 6.868783 6.195269 11.700538 11.245472 6.648340 4.451295 5.028157 5.108402 3.079336 2.516432 2.980147 2.704190 2.822985 1.773241 1.778063 0.000000 C14H18N4O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6952,2.8031,1.7109;-1.1193,-2.9572,-1.6683;2.3775,2.6037,-.8429;2.8986,-1.8515,.7396;.922,1.0626,-1.6458;1.1864,-.6155,1.5539;-1.5009,1.2261,-.465;-1.1916,-1.3181,.4694;.3316,2.5542,.018;.8659,-2.2319,-.0685;-2.6792,.4731,-.1833;-2.5192,-.8538,.2328;-3.9532,1.0008,-.3688;-3.6336,-1.6556,.4596;-5.0675,.198,-.1391;-4.908,-1.1271,.2702;-.9547,2.1412,.3533;-.4907,-2.1143,-.3557;1.199,1.9851,-.8967;1.6225,-1.4829,.8142;3.4213,2.1363,-1.7606;3.8281,-1.1921,1.6598;4.1297,.9196,-1.2045;5.2175,-1.6479,1.2853;-4.0605,2.028,-.6945;-3.4949,-2.6789,.7851;-.8823,.8457,-1.1831;-.6442,-.7928,1.1528;-6.0612,.6062,-.2832;-5.7778,-1.7494,.4467;.7168,3.2821,.6073;1.3753,-2.8768,-.6604;4.0877,2.9939,-1.8413;2.9649,1.9423,-2.7317;3.5554,-1.4862,2.6755;3.7042,-.1141,1.5581;4.9224,.6223,-1.8973;4.5858,1.1465,-.2385;3.4424,.0799,-1.089;5.9408,-1.1739,1.9546;5.3155,-2.7318,1.3854;5.4595,-1.3639,.2585; 0.2779688 0.1560583 0.1222243 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= 652 RedAO= T EigKep= 2.76D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 8.62D-07 NBFU= 650 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= 668 668 668 668 668 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.13267348238 -1861.13267348 1 1.855690295924e+03 -9.383099698902e+03 3.164512500983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323694068 LenY= 11323236416 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. PT335.900S 2023-01-23T23:40:48.000 -88.80587 -88.80585 -19.18567 -19.18540 -19.13359 -19.13319 -14.38013 -14.37992 -14.36561 -14.36517 -10.35577 -10.35553 -10.31246 -10.31231 -10.23310 -10.23285 -10.23164 -10.23108 -10.18658 -10.18653 -10.18398 -10.18344 -10.16434 -10.16296 -7.89362 -7.89361 -5.85787 -5.85786 -5.85209 -5.85208 -5.84860 -5.84859 -1.14052 -1.13953 -1.05126 -1.04996 -1.01511 -1.00510 -0.95391 -0.93371 -0.86376 -0.79706 -0.79191 -0.76745 -0.76410 -0.75006 -0.74112 -0.68010 -0.67365 -0.65232 -0.64618 -0.61520 -0.61065 -0.59941 -0.59266 -0.57527 -0.56861 -0.55541 -0.55121 -0.53940 -0.51783 -0.51563 -0.50106 -0.49460 -0.48561 -0.48061 -0.46817 -0.46075 -0.45648 -0.44240 -0.43434 -0.43024 -0.41331 -0.41217 -0.39902 -0.39653 -0.39593 -0.39113 -0.38240 -0.37991 -0.37802 -0.37096 -0.36955 -0.36544 -0.35354 -0.32970 -0.32684 -0.32124 -0.31924 -0.30428 -0.30335 -0.27133 -0.26451 -0.24204 -0.23977 -0.22966 -0.22876 -0.05274 -0.04637 -0.02571 -0.02296 -0.00158 0.01024 0.01180 0.01943 0.02119 0.02459 0.02785 0.02953 0.03433 0.03790 0.03842 0.04283 0.04620 0.04727 0.05086 0.05344 0.05615 0.05975 0.06486 0.06729 0.07081 0.07505 0.07635 0.08356 0.08497 0.08755 0.09050 0.09485 0.09624 0.10005 0.10379 0.10547 0.10838 0.11285 0.11359 0.12018 0.12312 0.12758 0.13212 0.13304 0.13543 0.13710 0.13995 0.14186 0.14296 0.14533 0.14750 0.14923 0.15437 0.15875 0.15992 0.16349 0.17095 0.17510 0.17793 0.17904 0.18272 0.18549 0.18647 0.19080 0.19243 0.19590 0.19779 0.20082 0.20488 0.20674 0.20738 0.21212 0.21514 0.21522 0.21784 0.21857 0.22188 0.22512 0.22803 0.23120 0.23187 0.23696 0.23749 0.23999 0.24392 0.24779 0.25207 0.25512 0.25697 0.25760 0.25953 0.26202 0.26687 0.26993 0.27170 0.27792 0.28149 0.28263 0.28519 0.28719 0.29407 0.29569 0.29925 0.30358 0.30507 0.30834 0.31174 0.31491 0.31935 0.32409 0.32917 0.33113 0.33562 0.33765 0.34193 0.34559 0.34712 0.34960 0.35032 0.35380 0.35959 0.36506 0.36966 0.37358 0.37717 0.37762 0.38181 0.38576 0.39079 0.39201 0.39800 0.40134 0.40899 0.41368 0.41675 0.41976 0.42112 0.42782 0.43629 0.44284 0.45080 0.45290 0.45821 0.46397 0.47252 0.47623 0.48659 0.49954 0.50411 0.51737 0.52893 0.53125 0.53806 0.54282 0.55253 0.55499 0.55870 0.56081 0.57531 0.58582 0.58956 0.59137 0.59762 0.60635 0.60992 0.61605 0.62202 0.62868 0.63253 0.63503 0.64267 0.64439 0.66093 0.66789 0.67189 0.67512 0.67792 0.67941 0.68403 0.69015 0.69304 0.69972 0.70610 0.70903 0.71152 0.71480 0.72040 0.72117 0.72551 0.72900 0.73345 0.73927 0.74593 0.75431 0.75820 0.76508 0.77027 0.77489 0.77954 0.78273 0.78543 0.79528 0.80609 0.82116 0.82806 0.82846 0.83143 0.84339 0.84773 0.85820 0.86444 0.86503 0.86675 0.87287 0.88211 0.89360 0.89952 0.90131 0.91234 0.92119 0.92549 0.92710 0.95132 0.95354 0.95682 0.96975 0.97257 0.97414 0.98376 0.98658 0.99939 1.00507 1.00690 1.01251 1.01523 1.02792 1.03141 1.03914 1.05012 1.05855 1.06245 1.06825 1.07379 1.08473 1.08794 1.09008 1.09994 1.10924 1.11660 1.12811 1.13677 1.14207 1.15141 1.16062 1.18501 1.20098 1.21168 1.22261 1.22345 1.23068 1.23834 1.25593 1.26188 1.26583 1.27640 1.28377 1.29552 1.30806 1.31797 1.32942 1.33238 1.34333 1.35148 1.35786 1.37594 1.39050 1.39541 1.40744 1.40760 1.42946 1.45092 1.46476 1.46855 1.47788 1.48827 1.50063 1.51199 1.51740 1.51974 1.53135 1.53946 1.55419 1.55430 1.56696 1.56863 1.57152 1.58844 1.59253 1.60647 1.61028 1.61623 1.62060 1.62177 1.62556 1.64030 1.65728 1.65898 1.66975 1.67166 1.67401 1.68477 1.69173 1.69969 1.70367 1.71047 1.71668 1.72545 1.72995 1.74079 1.74706 1.75320 1.75607 1.77165 1.77352 1.78080 1.78333 1.78890 1.80164 1.81301 1.82013 1.83166 1.84559 1.84900 1.85037 1.86026 1.86737 1.86863 1.87956 1.88154 1.89713 1.90519 1.90773 1.91730 1.92869 1.94234 1.94718 1.94996 1.96869 1.97767 1.98956 1.99215 2.00548 2.02120 2.03355 2.04176 2.04316 2.05281 2.07367 2.08893 2.10900 2.11530 2.12106 2.13192 2.14129 2.15691 2.18439 2.18562 2.18896 2.19630 2.19922 2.20971 2.24160 2.25232 2.26802 2.28224 2.29389 2.33289 2.34252 2.35622 2.36011 2.36807 2.37528 2.38009 2.41072 2.41576 2.46403 2.47026 2.47387 2.49535 2.50277 2.50725 2.52745 2.52944 2.53621 2.56969 2.57325 2.58894 2.60137 2.61423 2.61778 2.62086 2.63818 2.64483 2.64897 2.65677 2.67440 2.67769 2.69311 2.69765 2.70335 2.70593 2.71385 2.72136 2.72782 2.73907 2.73984 2.74831 2.75530 2.76054 2.76890 2.77645 2.78066 2.79063 2.79607 2.81991 2.83519 2.84501 2.85823 2.87523 2.87757 2.88204 2.89257 2.89664 2.90697 2.91648 2.92817 2.93627 2.94640 2.96362 2.97148 2.98567 3.03252 3.03962 3.04247 3.04980 3.08374 3.09714 3.10205 3.11011 3.12500 3.13545 3.16788 3.19160 3.19483 3.19962 3.20494 3.21778 3.28237 3.28950 3.31767 3.33477 3.34140 3.35607 3.36422 3.36769 3.37029 3.41985 3.43775 3.44544 3.48577 3.52298 3.54211 3.58686 3.61876 3.65357 3.67064 3.67920 3.80223 3.80683 3.81533 3.81823 3.83652 3.84217 3.85238 3.87729 3.90479 3.91176 3.93531 3.95185 4.00297 4.02132 4.04659 4.06016 4.07316 4.11037 4.11347 4.13092 4.18223 4.24432 4.25612 4.62981 4.63202 4.78377 4.79001 4.85073 4.85915 4.96092 5.04628 5.06441 5.11215 5.11532 5.13745 5.16857 5.27465 5.28322 5.40185 5.41212 5.70833 5.72789 5.89921 5.91954 8.01563 8.03044 17.37328 17.37460 17.43000 17.43798 17.57716 17.58565 23.58604 23.72623 23.75025 23.81926 23.83495 23.86692 23.86919 23.94835 23.95841 23.97892 23.99137 24.05692 24.08965 24.18651 35.55664 35.59441 35.62975 35.65607 49.89781 49.91036 50.00550 50.02845 189.19359 189.21325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.429241 -0.450989 -0.088612 -0.047568 -0.335412 -0.297771 -0.011229 -0.013379 -0.143325 -0.092252 0.112896 0.106914 -0.183501 -0.177433 -0.304442 -0.295577 -0.087607 -0.067121 0.069475 -0.017736 -0.151926 -0.086136 -0.390993 -0.479580 0.165576 0.165812 0.348975 0.346849 0.167174 0.167113 0.368216 0.364910 0.188619 0.192885 0.192901 0.194062 0.166275 0.168392 0.165354 0.172538 0.162572 0.164323 -0.00000 8.0902 0.5292 -0.1117 8.1082 -114.1253 -166.7019 -168.2761 4.6720 2.0794 -23.6821 35.5758 -17.0008 -18.5750 4.6720 2.0794 -23.6821 95.1066 18.9802 -2.3179 68.7422 -6.1256 -1.2539 67.7698 4.3420 0.3677 15.0736 -6371.8125 -3821.3605 -1406.6914 90.9678 60.5916 59.5983 -227.8359 12.9780 -133.4985 -1790.8397 -1448.8522 -890.8536 -195.2150 -10.9777 15.6147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-01-23T00:00:00.000 0 Wavefunction thiophanate CONF202 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1861.1326735 RMSD=9.274e-09 Dipole=-0.1609234,3.1854306,0.0582429 Quadrupole=4.2662024,26.7059809,-30.9721833,-1.0244599,-1.6851581,-0.5162335 PG=C01 [X(C14H18N4O4S2)] 0 0.7956863235 -1.4691436024 -3.2518884287 0 -0.6766123283 -1.4174969537 3.2873177914 0 2.1020857039 2.6499439488 -1.136293108 0 -2.1127797904 2.6043516024 1.0677789139 0 1.8027511722 1.0617191422 0.4531716179 0 -1.6956741898 1.0124754703 -0.4861272561 0 1.3033445534 -1.3706925791 -0.6076887727 0 -1.1272520279 -1.3862775615 0.6307082855 0 1.6534758345 0.5800033654 -1.8023464136 0 -1.5654460472 0.5741173799 1.7806927782 0 0.7132751004 -2.6363352188 -0.3166298044 0 -0.5022196411 -2.6430296732 0.3776925581 0 1.3380649513 -3.8346206589 -0.6476866894 0 -1.0917857238 -3.8486185732 0.7454069611 0 0.7456611473 -5.0403107513 -0.2811779557 0 -0.4635756835 -5.0470391453 0.4164435071 0 1.2646357573 -0.7565337977 -1.8020837905 0 -1.1340045754 -0.7485546559 1.8135712714 0 1.8478055602 1.4121086157 -0.7148438553 0 -1.7852191034 1.3760182938 0.675555758 0 2.3486854769 3.6687199955 -0.1108764631 0 -2.4385333817 3.5663245961 0.0122576034 0 1.0476860205 4.2135400634 0.4386473443 0 -2.6174862903 4.9088215389 0.6787441563 0 2.2797883436 -3.8128548659 -1.1817782302 0 -2.034137662 -3.8386661163 1.2785702182 0 1.5072910116 -0.7719257863 0.1941185249 0 -1.3301922506 -0.8096787749 -0.1872425707 0 1.2302323461 -5.975435197 -0.5373586122 0 -0.9209700098 -5.9875508465 0.7012511472 0 1.6729062855 1.0219810981 -2.7132501799 0 -1.620703672 1.0298681737 2.6834050074 0 2.9160037252 4.4301960465 -0.6442993179 0 2.9757439836 3.2308092471 0.6662291359 0 -3.3509057936 3.2235668855 -0.4802337627 0 -1.6245269129 3.5687447406 -0.7124641186 0 1.2708484456 4.9936593566 1.1723858372 0 0.4465448894 4.6550128477 -0.3590429603 0 0.469201688 3.4320608076 0.9340349532 0 -2.8630909627 5.6547510159 -0.0821587018 0 -3.4315231599 4.8801064277 1.4074252795 0 -1.700631683 5.2204477796 1.1845106299 Gaussian 16 23-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7957,-1.4691,-3.2519;-.6766,-1.4175,3.2873;2.1021,2.6499,-1.1363;-2.1128,2.6044,1.0678;1.8028,1.0617,.4532;-1.6957,1.0125,-.4861;1.3033,-1.3707,-.6077;-1.1273,-1.3863,.6307;1.6535,.58,-1.8023;-1.5654,.5741,1.7807;.7133,-2.6363,-.3166;-.5022,-2.643,.3777;1.3381,-3.8346,-.6477;-1.0918,-3.8486,.7454;.7457,-5.0403,-.2812;-.4636,-5.047,.4164;1.2646,-.7565,-1.8021;-1.134,-.7486,1.8136;1.8478,1.4121,-.7148;-1.7852,1.376,.6756;2.3487,3.6687,-.1109;-2.4385,3.5663,.0123;1.0477,4.2135,.4386;-2.6175,4.9088,.6787;2.2798,-3.8129,-1.1818;-2.0341,-3.8387,1.2786;1.5073,-.7719,.1941;-1.3302,-.8097,-.1872;1.2302,-5.9754,-.5374;-.921,-5.9876,.7013;1.6729,1.022,-2.7132;-1.6207,1.0299,2.6834;2.916,4.4302,-.6443;2.9757,3.2308,.6662;-3.3509,3.2236,-.4802;-1.6245,3.5687,-.7125;1.2708,4.9937,1.1724;.4465,4.655,-.359;.4692,3.4321,.934;-2.8631,5.6548,-.0822;-3.4315,4.8801,1.4074;-1.7006,5.2204,1.1845; oldchk=/home/apulgar/almacen/pesticidas/B/thiophanate/gaussian/octanol/CONF202/ #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 thiophanate CONF202 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 676 A 652 A 652 1036 676 97 97 2501.8164461657 42 42 42 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 -0.0518137322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.703100 0.000000 4.811372 6.620693 0.000000 6.611510 4.812920 4.756585 0.000000 4.598578 4.508452 2.266817 4.253098 0.000000 4.473784 4.602406 4.186526 2.263332 3.622663 0.000000 2.694291 4.369611 4.133150 5.502552 2.700270 3.832542 0.000000 4.333488 2.694740 5.462783 4.133693 3.822189 2.706371 2.727942 0.000000 2.652542 5.943400 2.220255 5.149785 2.311211 3.624399 2.314090 4.185506 0.000000 5.922562 2.650749 5.125295 2.220286 3.653056 2.312486 4.209111 2.314655 4.816603 0.000000 3.159885 4.050406 5.526788 6.112935 3.931305 4.375567 1.426446 2.418188 3.665537 4.460755 0.000000 4.029445 3.162003 6.090167 5.532191 4.363915 3.941223 2.418653 1.426222 4.448318 3.667274 1.399841 0.000000 3.559708 5.038420 6.547675 7.504100 5.040036 5.720491 2.464497 3.702224 4.574017 5.810712 1.391348 2.420318 0.000000 5.020241 3.541755 7.481506 6.541191 5.707465 5.050900 3.702382 2.465266 5.800017 4.566921 2.419876 1.391491 2.800907 0.000000 4.645520 5.280322 7.855643 8.272317 6.236303 6.529804 3.726086 4.206103 5.892878 6.412046 2.404455 2.781775 1.392465 2.418722 0.000000 5.276716 4.632589 8.260579 7.854164 6.515713 6.249033 4.205518 3.726600 6.408474 5.888352 2.780983 2.404632 2.418314 1.392507 1.396057 0.000000 1.682159 5.487014 3.570531 5.562248 2.946488 3.691148 1.343603 3.469320 1.391951 4.755658 2.458501 3.381134 3.288258 4.647948 4.575285 5.130011 0.000000 5.468257 1.681850 5.542903 3.571581 3.708411 2.950477 3.491450 1.343838 4.754995 1.391648 3.393216 2.459662 4.657545 3.279200 5.132279 4.569290 4.338952 0.000000 3.980598 5.513316 1.332109 4.503934 1.220272 3.573271 2.837587 4.300284 1.383049 4.310478 4.223225 4.812525 5.271861 6.200708 6.560221 6.952905 2.495033 4.466827 0.000000 5.493709 3.981713 4.474016 1.330390 3.608569 1.220528 4.327859 2.839931 4.312570 1.382994 4.829688 4.229368 6.217446 5.270916 6.963474 6.562739 4.470804 2.496592 3.890165 0.000000 6.218955 6.824204 1.466354 4.735692 2.722618 4.853174 5.170613 6.179409 3.589507 5.336200 6.516949 6.942949 7.590101 8.311465 8.856969 9.173404 4.859858 5.945161 2.389132 4.792090 0.000000 6.816947 6.218429 4.772436 1.464798 4.945296 2.705988 6.225763 5.160447 5.381026 3.583706 6.965275 6.514517 8.334999 7.571831 9.181469 8.846121 5.974312 4.854350 4.852012 2.379963 4.789897 0.000000 6.780594 6.541919 2.457037 3.601921 3.241035 4.316022 5.687164 6.010424 4.311800 4.677066 6.899497 7.029827 8.126336 8.346846 9.286718 9.383109 5.456150 5.592189 3.133489 4.016591 1.513739 3.571333 0.000000 8.232743 7.112943 5.538163 2.390953 5.864263 4.169913 7.513995 6.469264 6.567769 4.594642 8.307474 7.848276 9.687806 8.889599 10.545968 10.189568 7.302166 5.957722 5.840199 3.629515 5.179210 1.509479 3.738255 0.000000 3.461343 5.869486 6.465401 8.095412 5.163535 6.290632 2.692058 4.558652 4.480466 6.542751 2.141645 3.397059 1.082853 3.883662 2.161313 3.406401 3.279697 5.478689 5.263543 6.848239 7.558144 8.839716 8.280512 10.174108 0.000000 5.843594 3.426369 8.064860 6.446945 6.278278 5.173228 4.559348 2.693766 6.528030 4.465922 3.396843 2.141938 3.883585 1.082769 3.406471 2.161040 5.465517 3.262707 6.827431 5.255333 8.803439 7.523362 8.662628 8.787413 4.966280 0.000000 3.587124 3.841104 3.719270 5.026673 1.875276 3.729049 1.021279 2.740229 2.415565 3.710898 2.089820 2.751883 3.180782 4.065115 4.361777 4.712785 2.010956 3.098325 2.390014 3.960564 4.529934 5.867113 5.012574 7.037012 3.425944 4.808602 0.000000 3.787652 3.587364 4.964899 3.720635 3.705077 1.882327 2.725257 1.021124 3.666340 2.417231 2.743934 2.089465 4.059788 3.187762 4.713410 4.366999 3.056742 2.011338 3.913358 2.393479 5.796208 4.518587 5.592743 5.925226 4.800013 3.437864 2.863245 0.000000 5.278652 6.248120 8.689995 9.346921 7.129549 7.575912 4.605860 5.289847 6.689776 7.489047 3.386082 3.865700 2.146366 3.400089 1.083926 2.154215 5.370069 6.199739 7.415437 8.037909 9.718156 10.237534 10.237242 11.608225 2.488694 4.303428 5.261970 5.776106 0.000000 6.244215 5.256695 9.333903 8.681909 7.561244 7.142157 5.289261 4.606435 7.485221 6.681020 3.864904 3.386128 3.399703 2.146196 2.154087 1.083922 6.197346 5.360011 8.026606 7.414158 10.227109 9.698157 10.392633 11.027675 4.303482 2.488000 5.775498 5.269463 2.482332 0.000000 2.695431 6.890436 2.306784 5.579561 3.169332 4.038255 3.208559 4.982234 1.012654 5.557250 4.477495 5.264732 5.288218 6.582444 6.597434 7.154897 2.039614 5.612990 2.043628 4.854686 3.772831 5.550316 4.528952 6.709741 5.107774 7.300870 3.420281 4.330623 7.341274 8.217089 0.000000 6.878351 2.691768 5.574397 2.308979 4.085951 3.170467 5.014384 3.208554 5.571768 1.012745 5.280977 4.478559 6.596494 5.275910 7.157898 6.588388 5.624591 2.038694 4.870807 2.044100 5.525179 3.773259 4.721759 4.478674 7.321574 5.084006 4.384901 3.421834 8.220428 7.325485 6.322327 0.000000 6.789512 7.909489 2.018370 5.617258 3.713544 5.742247 6.020990 7.197564 4.214147 6.390096 7.409133 7.922073 8.414101 9.302281 9.722795 10.117545 5.565038 7.018772 3.202323 5.759472 1.089144 5.463370 2.170328 5.709557 8.285019 9.827279 5.454309 6.759835 10.541842 11.183127 4.176335 6.574006 0.000000 6.495680 6.466573 2.085610 5.142642 2.475128 5.298215 5.059012 6.176838 3.856038 5.377959 6.364602 6.832384 7.370798 8.165131 8.618717 8.967390 4.991930 5.834532 2.547014 5.109511 1.090349 5.463941 2.175997 5.839530 7.315237 8.686274 4.289654 5.966158 9.447241 10.008185 4.242309 5.480919 1.777521 0.000000 6.848199 6.548722 5.522189 2.076711 5.666128 2.762019 6.541063 5.237317 5.812078 3.913980 7.133217 6.577842 8.475406 7.524734 9.225679 8.805886 6.236322 5.094501 5.510265 2.683405 5.728868 1.091995 4.601304 2.172836 9.039254 7.396107 6.326199 4.520641 10.276757 9.599228 5.922164 4.220725 6.384123 6.429691 0.000000 6.138927 6.462152 3.861537 2.082717 4.403421 2.567256 5.742948 5.157872 4.567901 3.897065 6.642667 6.405791 7.974394 7.578026 8.939778 8.766640 5.314374 5.025987 4.087564 2.600090 4.019741 1.089878 2.980191 2.171920 8.363728 7.681259 5.428775 4.419625 9.963518 9.685885 4.621928 4.240028 4.622030 4.814300 1.775799 0.000000 7.846515 7.026270 3.393222 4.143510 4.032412 5.234572 6.608683 6.837243 5.336272 5.286488 7.793900 7.879995 9.014195 9.162436 10.152301 10.217402 6.473966 6.258391 4.089257 4.761693 2.136342 4.140374 1.093965 3.920463 9.171409 9.431022 5.852767 6.503287 11.101617 11.207721 5.570821 5.133799 2.514830 2.504097 5.217757 3.737143 0.000000 6.782016 7.171667 2.713897 3.576475 3.925653 4.227686 6.091392 6.320889 4.488375 5.027950 7.296348 7.396239 8.541194 8.711947 9.700249 9.775455 5.660077 6.034644 3.550571 4.099143 2.156965 3.105927 1.092053 3.244951 8.703014 8.998786 5.557232 5.748840 10.660787 10.782323 4.499464 5.164463 2.496025 3.078374 4.060093 2.365211 1.771844 0.000000 6.453708 5.510811 2.750323 2.714704 2.761902 3.543719 5.112646 5.084983 4.126078 3.608942 6.200739 6.177370 7.487418 7.448527 8.563542 8.545941 5.065904 4.563047 2.949501 3.062113 2.163402 3.053297 1.091221 3.431274 7.761681 7.697330 4.393018 4.742092 9.552233 9.524487 4.534322 3.632978 3.078027 2.528829 4.078829 2.667085 1.771451 1.779937 0.000000 8.612997 8.133311 5.898563 3.345185 6.569064 4.803829 8.184878 7.286796 7.007959 5.564794 9.032579 8.639348 10.393157 9.702393 11.289245 10.978825 7.816703 6.898250 6.371252 4.476996 5.577433 2.133234 4.200298 1.093483 10.830232 9.626199 7.776808 6.644522 12.337898 11.829149 6.997176 5.530046 5.934094 6.366127 2.511391 2.506541 4.370398 3.468405 4.132454 0.000000 8.938203 7.126243 6.485750 2.652075 6.548917 4.642982 8.096428 6.721646 7.392614 4.707772 8.754919 8.138719 10.144896 9.061086 10.895638 10.408601 8.007907 6.093059 6.663509 3.940125 6.097828 2.158366 4.630999 1.092912 10.718705 8.830984 7.603254 6.271540 11.973176 11.176204 7.610539 4.442018 6.686037 6.657524 2.512743 3.078772 4.709611 4.267375 4.187671 1.772583 0.000000 8.406181 7.037949 5.143372 2.650934 5.486672 4.527481 7.461835 6.654644 6.457947 4.686373 8.355202 7.995088 9.725476 9.100081 10.649683 10.370223 7.310052 6.028746 5.540975 3.878895 4.525799 2.157498 3.020501 1.092489 10.151041 9.065739 6.868783 6.195269 11.700538 11.245472 6.648340 4.451295 5.028157 5.108402 3.079336 2.516432 2.980147 2.704190 2.822985 1.773241 1.778063 0.000000 C14H18N4O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6952,2.8031,1.7109;-1.1193,-2.9572,-1.6683;2.3775,2.6037,-.8429;2.8986,-1.8515,.7396;.922,1.0626,-1.6458;1.1864,-.6155,1.5539;-1.5009,1.2261,-.465;-1.1916,-1.3181,.4694;.3316,2.5542,.018;.8659,-2.2319,-.0685;-2.6792,.4731,-.1833;-2.5192,-.8538,.2328;-3.9532,1.0008,-.3688;-3.6336,-1.6556,.4596;-5.0675,.198,-.1391;-4.908,-1.1271,.2702;-.9547,2.1412,.3533;-.4907,-2.1143,-.3557;1.199,1.9851,-.8967;1.6225,-1.4829,.8142;3.4213,2.1363,-1.7606;3.8281,-1.1921,1.6598;4.1297,.9196,-1.2045;5.2175,-1.6479,1.2853;-4.0605,2.028,-.6945;-3.4949,-2.6789,.7851;-.8823,.8457,-1.1831;-.6442,-.7928,1.1528;-6.0612,.6062,-.2832;-5.7778,-1.7494,.4467;.7168,3.2821,.6073;1.3753,-2.8768,-.6604;4.0877,2.9939,-1.8413;2.9649,1.9423,-2.7317;3.5554,-1.4862,2.6755;3.7042,-.1141,1.5581;4.9224,.6223,-1.8973;4.5858,1.1465,-.2385;3.4424,.0799,-1.089;5.9408,-1.1739,1.9546;5.3155,-2.7318,1.3854;5.4595,-1.3639,.2585; 0.2779688 0.1560583 0.1222243 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= 652 RedAO= T EigKep= 2.76D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 8.62D-07 NBFU= 650 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= 668 668 668 668 668 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.13267348238 -1861.13267348 1 1.855690295924e+03 -9.383099698902e+03 3.164512500983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323694068 LenY= 11323236416 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7097 334.22 0.0013 0.000 96 98 0.34190 96 99 -0.31089 97 98 0.43894 97 99 -0.25996 -1860.99634469 2 Singlet-A 3.7192 333.36 0.0018 0.000 96 98 0.41859 96 99 0.29466 97 98 -0.31598 97 99 -0.33691 3 Singlet-A 4.3280 286.47 0.0040 0.000 96 98 -0.27383 96 99 0.44393 97 98 0.37422 97 99 -0.27564 4 Singlet-A 4.3449 285.35 0.0040 0.000 96 98 0.35153 96 99 0.29903 97 98 0.23902 97 99 0.46853 5 Singlet-A 4.4835 276.53 0.1818 0.000 95 98 0.68223 6 Singlet-A 4.5456 272.75 0.0023 0.000 94 98 0.67606 95 99 -0.11176 96 99 -0.10259 7 Singlet-A 4.7150 262.96 0.0101 0.000 95 99 0.64652 96 100 0.20708 8 Singlet-A 4.7549 260.75 0.1650 0.000 94 99 0.63300 97 100 -0.24908 9 Singlet-A 4.8422 256.05 0.0473 0.000 94 99 0.23359 96 100 -0.26706 96 101 0.27798 97 100 0.52282 10 Singlet-A 4.8487 255.70 0.0087 0.000 95 99 -0.16766 96 100 0.59030 96 101 0.13090 97 100 0.23507 97 101 0.15169 PT14477.800S 2023-01-24T00:11:02.000 -88.80587 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0.03790 0.03842 0.04283 0.04620 0.04727 0.05086 0.05344 0.05615 0.05975 0.06486 0.06729 0.07081 0.07505 0.07635 0.08356 0.08497 0.08755 0.09050 0.09485 0.09624 0.10005 0.10379 0.10547 0.10838 0.11285 0.11359 0.12018 0.12312 0.12758 0.13212 0.13304 0.13543 0.13710 0.13995 0.14186 0.14296 0.14533 0.14750 0.14923 0.15437 0.15875 0.15992 0.16349 0.17095 0.17510 0.17793 0.17904 0.18272 0.18549 0.18647 0.19080 0.19243 0.19590 0.19779 0.20082 0.20488 0.20674 0.20738 0.21212 0.21514 0.21522 0.21784 0.21857 0.22188 0.22512 0.22803 0.23120 0.23187 0.23696 0.23749 0.23999 0.24392 0.24779 0.25207 0.25512 0.25697 0.25760 0.25953 0.26202 0.26687 0.26993 0.27170 0.27792 0.28149 0.28263 0.28519 0.28719 0.29407 0.29569 0.29925 0.30358 0.30507 0.30834 0.31174 0.31491 0.31935 0.32409 0.32917 0.33113 0.33562 0.33765 0.34193 0.34559 0.34712 0.34960 0.35032 0.35380 0.35959 0.36506 0.36966 0.37358 0.37717 0.37762 0.38181 0.38576 0.39079 0.39201 0.39800 0.40134 0.40899 0.41368 0.41675 0.41976 0.42112 0.42782 0.43629 0.44284 0.45080 0.45290 0.45821 0.46397 0.47252 0.47623 0.48659 0.49954 0.50411 0.51737 0.52893 0.53125 0.53806 0.54282 0.55253 0.55499 0.55870 0.56081 0.57531 0.58582 0.58956 0.59137 0.59762 0.60635 0.60992 0.61605 0.62202 0.62868 0.63253 0.63503 0.64267 0.64439 0.66093 0.66789 0.67189 0.67512 0.67792 0.67941 0.68403 0.69015 0.69304 0.69972 0.70610 0.70903 0.71152 0.71480 0.72040 0.72117 0.72551 0.72900 0.73345 0.73927 0.74593 0.75431 0.75820 0.76508 0.77027 0.77489 0.77954 0.78273 0.78543 0.79528 0.80609 0.82116 0.82806 0.82846 0.83143 0.84339 0.84773 0.85820 0.86444 0.86503 0.86675 0.87287 0.88211 0.89360 0.89952 0.90131 0.91234 0.92119 0.92549 0.92710 0.95132 0.95354 0.95682 0.96975 0.97257 0.97414 0.98376 0.98658 0.99939 1.00507 1.00690 1.01251 1.01523 1.02792 1.03141 1.03914 1.05012 1.05855 1.06245 1.06825 1.07379 1.08473 1.08794 1.09008 1.09994 1.10924 1.11660 1.12811 1.13677 1.14207 1.15141 1.16062 1.18501 1.20098 1.21168 1.22261 1.22345 1.23068 1.23834 1.25593 1.26188 1.26583 1.27640 1.28377 1.29552 1.30806 1.31797 1.32942 1.33238 1.34333 1.35148 1.35786 1.37594 1.39050 1.39541 1.40744 1.40760 1.42946 1.45092 1.46476 1.46855 1.47788 1.48827 1.50063 1.51199 1.51740 1.51974 1.53135 1.53946 1.55419 1.55430 1.56696 1.56863 1.57152 1.58844 1.59253 1.60647 1.61028 1.61623 1.62060 1.62177 1.62556 1.64030 1.65728 1.65898 1.66975 1.67166 1.67401 1.68477 1.69173 1.69969 1.70367 1.71047 1.71668 1.72545 1.72995 1.74079 1.74706 1.75320 1.75607 1.77165 1.77352 1.78080 1.78333 1.78890 1.80164 1.81301 1.82013 1.83166 1.84559 1.84900 1.85037 1.86026 1.86737 1.86863 1.87956 1.88154 1.89713 1.90519 1.90773 1.91730 1.92869 1.94234 1.94718 1.94996 1.96869 1.97767 1.98956 1.99215 2.00548 2.02120 2.03355 2.04176 2.04316 2.05281 2.07367 2.08893 2.10900 2.11530 2.12106 2.13192 2.14129 2.15691 2.18439 2.18562 2.18896 2.19630 2.19922 2.20971 2.24160 2.25232 2.26802 2.28224 2.29389 2.33289 2.34252 2.35622 2.36011 2.36807 2.37528 2.38009 2.41072 2.41576 2.46403 2.47026 2.47387 2.49535 2.50277 2.50725 2.52745 2.52944 2.53621 2.56969 2.57325 2.58894 2.60137 2.61423 2.61778 2.62086 2.63818 2.64483 2.64897 2.65677 2.67440 2.67769 2.69311 2.69765 2.70335 2.70593 2.71385 2.72136 2.72782 2.73907 2.73984 2.74831 2.75530 2.76054 2.76890 2.77645 2.78066 2.79063 2.79607 2.81991 2.83519 2.84501 2.85823 2.87523 2.87757 2.88204 2.89257 2.89664 2.90697 2.91648 2.92817 2.93627 2.94640 2.96362 2.97148 2.98567 3.03252 3.03962 3.04247 3.04980 3.08374 3.09714 3.10205 3.11011 3.12500 3.13545 3.16788 3.19160 3.19483 3.19962 3.20494 3.21778 3.28237 3.28950 3.31767 3.33477 3.34140 3.35607 3.36422 3.36769 3.37029 3.41985 3.43775 3.44544 3.48577 3.52298 3.54211 3.58686 3.61876 3.65357 3.67064 3.67920 3.80223 3.80683 3.81533 3.81823 3.83652 3.84217 3.85238 3.87729 3.90479 3.91176 3.93531 3.95185 4.00297 4.02132 4.04659 4.06016 4.07316 4.11037 4.11347 4.13092 4.18223 4.24432 4.25612 4.62981 4.63202 4.78377 4.79001 4.85073 4.85915 4.96092 5.04628 5.06441 5.11215 5.11532 5.13745 5.16857 5.27465 5.28322 5.40185 5.41212 5.70833 5.72789 5.89921 5.91954 8.01563 8.03044 17.37328 17.37460 17.43000 17.43798 17.57716 17.58565 23.58604 23.72623 23.75025 23.81926 23.83495 23.86692 23.86919 23.94835 23.95841 23.97892 23.99137 24.05692 24.08965 24.18651 35.55664 35.59441 35.62975 35.65607 49.89781 49.91036 50.00550 50.02845 189.19359 189.21325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.429241 -0.450989 -0.088612 -0.047568 -0.335412 -0.297771 -0.011229 -0.013379 -0.143325 -0.092252 0.112896 0.106914 -0.183501 -0.177433 -0.304442 -0.295577 -0.087607 -0.067121 0.069475 -0.017736 -0.151926 -0.086136 -0.390993 -0.479580 0.165576 0.165812 0.348975 0.346849 0.167174 0.167113 0.368216 0.364910 0.188619 0.192885 0.192901 0.194062 0.166275 0.168392 0.165354 0.172538 0.162572 0.164323 -0.00000 8.0902 0.5292 -0.1117 8.1082 -114.1253 -166.7019 -168.2761 4.6720 2.0794 -23.6821 35.5758 -17.0008 -18.5750 4.6720 2.0794 -23.6821 95.1066 18.9802 -2.3179 68.7422 -6.1256 -1.2539 67.7698 4.3420 0.3677 15.0736 -6371.8125 -3821.3605 -1406.6914 90.9678 60.5916 59.5983 -227.8359 12.9780 -133.4985 -1790.8397 -1448.8522 -890.8536 -195.2150 -10.9777 15.6147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-01-24T00:00:00.000 0 Electronic spectrum thiophanate CONF202 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1861.1326735 RMSD=9.236e-09 PG=C01 [X(C14H18N4O4S2)] 0 0.7956863235 -1.4691436024 -3.2518884287 0 -0.6766123283 -1.4174969537 3.2873177914 0 2.1020857039 2.6499439488 -1.136293108 0 -2.1127797904 2.6043516024 1.0677789139 0 1.8027511722 1.0617191422 0.4531716179 0 -1.6956741898 1.0124754703 -0.4861272561 0 1.3033445534 -1.3706925791 -0.6076887727 0 -1.1272520279 -1.3862775615 0.6307082855 0 1.6534758345 0.5800033654 -1.8023464136 0 -1.5654460472 0.5741173799 1.7806927782 0 0.7132751004 -2.6363352188 -0.3166298044 0 -0.5022196411 -2.6430296732 0.3776925581 0 1.3380649513 -3.8346206589 -0.6476866894 0 -1.0917857238 -3.8486185732 0.7454069611 0 0.7456611473 -5.0403107513 -0.2811779557 0 -0.4635756835 -5.0470391453 0.4164435071 0 1.2646357573 -0.7565337977 -1.8020837905 0 -1.1340045754 -0.7485546559 1.8135712714 0 1.8478055602 1.4121086157 -0.7148438553 0 -1.7852191034 1.3760182938 0.675555758 0 2.3486854769 3.6687199955 -0.1108764631 0 -2.4385333817 3.5663245961 0.0122576034 0 1.0476860205 4.2135400634 0.4386473443 0 -2.6174862903 4.9088215389 0.6787441563 0 2.2797883436 -3.8128548659 -1.1817782302 0 -2.034137662 -3.8386661163 1.2785702182 0 1.5072910116 -0.7719257863 0.1941185249 0 -1.3301922506 -0.8096787749 -0.1872425707 0 1.2302323461 -5.975435197 -0.5373586122 0 -0.9209700098 -5.9875508465 0.7012511472 0 1.6729062855 1.0219810981 -2.7132501799 0 -1.620703672 1.0298681737 2.6834050074 0 2.9160037252 4.4301960465 -0.6442993179 0 2.9757439836 3.2308092471 0.6662291359 0 -3.3509057936 3.2235668855 -0.4802337627 0 -1.6245269129 3.5687447406 -0.7124641186 0 1.2708484456 4.9936593566 1.1723858372 0 0.4465448894 4.6550128477 -0.3590429603 0 0.469201688 3.4320608076 0.9340349532 0 -2.8630909627 5.6547510159 -0.0821587018 0 -3.4315231599 4.8801064277 1.4074252795 0 -1.700631683 5.2204477796 1.1845106299 Gaussian 16 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7957,-1.4691,-3.2519;-.6766,-1.4175,3.2873;2.1021,2.6499,-1.1363;-2.1128,2.6044,1.0678;1.8028,1.0617,.4532;-1.6957,1.0125,-.4861;1.3033,-1.3707,-.6077;-1.1273,-1.3863,.6307;1.6535,.58,-1.8023;-1.5654,.5741,1.7807;.7133,-2.6363,-.3166;-.5022,-2.643,.3777;1.3381,-3.8346,-.6477;-1.0918,-3.8486,.7454;.7457,-5.0403,-.2812;-.4636,-5.047,.4164;1.2646,-.7565,-1.8021;-1.134,-.7486,1.8136;1.8478,1.4121,-.7148;-1.7852,1.376,.6756;2.3487,3.6687,-.1109;-2.4385,3.5663,.0123;1.0477,4.2135,.4386;-2.6175,4.9088,.6787;2.2798,-3.8129,-1.1818;-2.0341,-3.8387,1.2786;1.5073,-.7719,.1941;-1.3302,-.8097,-.1872;1.2302,-5.9754,-.5374;-.921,-5.9876,.7013;1.6729,1.022,-2.7132;-1.6207,1.0299,2.6834;2.916,4.4302,-.6443;2.9757,3.2308,.6662;-3.3509,3.2236,-.4802;-1.6245,3.5687,-.7125;1.2708,4.9937,1.1724;.4465,4.655,-.359;.4692,3.4321,.934;-2.8631,5.6548,-.0822;-3.4315,4.8801,1.4074;-1.7006,5.2204,1.1845; oldchk=/home/apulgar/almacen/pesticidas/B/thiophanate/gaussian/octanol/CONF202/ #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 thiophanate CONF202 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1258 A 1114 A 1114 1618 1258 97 97 2501.8164461657 42 42 42 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 -0.0518137322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.703100 0.000000 4.811372 6.620693 0.000000 6.611510 4.812920 4.756585 0.000000 4.598578 4.508452 2.266817 4.253098 0.000000 4.473784 4.602406 4.186526 2.263332 3.622663 0.000000 2.694291 4.369611 4.133150 5.502552 2.700270 3.832542 0.000000 4.333488 2.694740 5.462783 4.133693 3.822189 2.706371 2.727942 0.000000 2.652542 5.943400 2.220255 5.149785 2.311211 3.624399 2.314090 4.185506 0.000000 5.922562 2.650749 5.125295 2.220286 3.653056 2.312486 4.209111 2.314655 4.816603 0.000000 3.159885 4.050406 5.526788 6.112935 3.931305 4.375567 1.426446 2.418188 3.665537 4.460755 0.000000 4.029445 3.162003 6.090167 5.532191 4.363915 3.941223 2.418653 1.426222 4.448318 3.667274 1.399841 0.000000 3.559708 5.038420 6.547675 7.504100 5.040036 5.720491 2.464497 3.702224 4.574017 5.810712 1.391348 2.420318 0.000000 5.020241 3.541755 7.481506 6.541191 5.707465 5.050900 3.702382 2.465266 5.800017 4.566921 2.419876 1.391491 2.800907 0.000000 4.645520 5.280322 7.855643 8.272317 6.236303 6.529804 3.726086 4.206103 5.892878 6.412046 2.404455 2.781775 1.392465 2.418722 0.000000 5.276716 4.632589 8.260579 7.854164 6.515713 6.249033 4.205518 3.726600 6.408474 5.888352 2.780983 2.404632 2.418314 1.392507 1.396057 0.000000 1.682159 5.487014 3.570531 5.562248 2.946488 3.691148 1.343603 3.469320 1.391951 4.755658 2.458501 3.381134 3.288258 4.647948 4.575285 5.130011 0.000000 5.468257 1.681850 5.542903 3.571581 3.708411 2.950477 3.491450 1.343838 4.754995 1.391648 3.393216 2.459662 4.657545 3.279200 5.132279 4.569290 4.338952 0.000000 3.980598 5.513316 1.332109 4.503934 1.220272 3.573271 2.837587 4.300284 1.383049 4.310478 4.223225 4.812525 5.271861 6.200708 6.560221 6.952905 2.495033 4.466827 0.000000 5.493709 3.981713 4.474016 1.330390 3.608569 1.220528 4.327859 2.839931 4.312570 1.382994 4.829688 4.229368 6.217446 5.270916 6.963474 6.562739 4.470804 2.496592 3.890165 0.000000 6.218955 6.824204 1.466354 4.735692 2.722618 4.853174 5.170613 6.179409 3.589507 5.336200 6.516949 6.942949 7.590101 8.311465 8.856969 9.173404 4.859858 5.945161 2.389132 4.792090 0.000000 6.816947 6.218429 4.772436 1.464798 4.945296 2.705988 6.225763 5.160447 5.381026 3.583706 6.965275 6.514517 8.334999 7.571831 9.181469 8.846121 5.974312 4.854350 4.852012 2.379963 4.789897 0.000000 6.780594 6.541919 2.457037 3.601921 3.241035 4.316022 5.687164 6.010424 4.311800 4.677066 6.899497 7.029827 8.126336 8.346846 9.286718 9.383109 5.456150 5.592189 3.133489 4.016591 1.513739 3.571333 0.000000 8.232743 7.112943 5.538163 2.390953 5.864263 4.169913 7.513995 6.469264 6.567769 4.594642 8.307474 7.848276 9.687806 8.889599 10.545968 10.189568 7.302166 5.957722 5.840199 3.629515 5.179210 1.509479 3.738255 0.000000 3.461343 5.869486 6.465401 8.095412 5.163535 6.290632 2.692058 4.558652 4.480466 6.542751 2.141645 3.397059 1.082853 3.883662 2.161313 3.406401 3.279697 5.478689 5.263543 6.848239 7.558144 8.839716 8.280512 10.174108 0.000000 5.843594 3.426369 8.064860 6.446945 6.278278 5.173228 4.559348 2.693766 6.528030 4.465922 3.396843 2.141938 3.883585 1.082769 3.406471 2.161040 5.465517 3.262707 6.827431 5.255333 8.803439 7.523362 8.662628 8.787413 4.966280 0.000000 3.587124 3.841104 3.719270 5.026673 1.875276 3.729049 1.021279 2.740229 2.415565 3.710898 2.089820 2.751883 3.180782 4.065115 4.361777 4.712785 2.010956 3.098325 2.390014 3.960564 4.529934 5.867113 5.012574 7.037012 3.425944 4.808602 0.000000 3.787652 3.587364 4.964899 3.720635 3.705077 1.882327 2.725257 1.021124 3.666340 2.417231 2.743934 2.089465 4.059788 3.187762 4.713410 4.366999 3.056742 2.011338 3.913358 2.393479 5.796208 4.518587 5.592743 5.925226 4.800013 3.437864 2.863245 0.000000 5.278652 6.248120 8.689995 9.346921 7.129549 7.575912 4.605860 5.289847 6.689776 7.489047 3.386082 3.865700 2.146366 3.400089 1.083926 2.154215 5.370069 6.199739 7.415437 8.037909 9.718156 10.237534 10.237242 11.608225 2.488694 4.303428 5.261970 5.776106 0.000000 6.244215 5.256695 9.333903 8.681909 7.561244 7.142157 5.289261 4.606435 7.485221 6.681020 3.864904 3.386128 3.399703 2.146196 2.154087 1.083922 6.197346 5.360011 8.026606 7.414158 10.227109 9.698157 10.392633 11.027675 4.303482 2.488000 5.775498 5.269463 2.482332 0.000000 2.695431 6.890436 2.306784 5.579561 3.169332 4.038255 3.208559 4.982234 1.012654 5.557250 4.477495 5.264732 5.288218 6.582444 6.597434 7.154897 2.039614 5.612990 2.043628 4.854686 3.772831 5.550316 4.528952 6.709741 5.107774 7.300870 3.420281 4.330623 7.341274 8.217089 0.000000 6.878351 2.691768 5.574397 2.308979 4.085951 3.170467 5.014384 3.208554 5.571768 1.012745 5.280977 4.478559 6.596494 5.275910 7.157898 6.588388 5.624591 2.038694 4.870807 2.044100 5.525179 3.773259 4.721759 4.478674 7.321574 5.084006 4.384901 3.421834 8.220428 7.325485 6.322327 0.000000 6.789512 7.909489 2.018370 5.617258 3.713544 5.742247 6.020990 7.197564 4.214147 6.390096 7.409133 7.922073 8.414101 9.302281 9.722795 10.117545 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9.725476 9.100081 10.649683 10.370223 7.310052 6.028746 5.540975 3.878895 4.525799 2.157498 3.020501 1.092489 10.151041 9.065739 6.868783 6.195269 11.700538 11.245472 6.648340 4.451295 5.028157 5.108402 3.079336 2.516432 2.980147 2.704190 2.822985 1.773241 1.778063 0.000000 C14H18N4O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6952,2.8031,1.7109;-1.1193,-2.9572,-1.6683;2.3775,2.6037,-.8429;2.8986,-1.8515,.7396;.922,1.0626,-1.6458;1.1864,-.6155,1.5539;-1.5009,1.2261,-.465;-1.1916,-1.3181,.4694;.3316,2.5542,.018;.8659,-2.2319,-.0685;-2.6792,.4731,-.1833;-2.5192,-.8538,.2328;-3.9532,1.0008,-.3688;-3.6336,-1.6556,.4596;-5.0675,.198,-.1391;-4.908,-1.1271,.2702;-.9547,2.1412,.3533;-.4907,-2.1143,-.3557;1.199,1.9851,-.8967;1.6225,-1.4829,.8142;3.4213,2.1363,-1.7606;3.8281,-1.1921,1.6598;4.1297,.9196,-1.2045;5.2175,-1.6479,1.2853;-4.0605,2.028,-.6945;-3.4949,-2.6789,.7851;-.8823,.8457,-1.1831;-.6442,-.7928,1.1528;-6.0612,.6062,-.2832;-5.7778,-1.7494,.4467;.7168,3.2821,.6073;1.3753,-2.8768,-.6604;4.0877,2.9939,-1.8413;2.9649,1.9423,-2.7317;3.5554,-1.4862,2.6755;3.7042,-.1141,1.5581;4.9224,.6223,-1.8973;4.5858,1.1465,-.2385;3.4424,.0799,-1.089;5.9408,-1.1739,1.9546;5.3155,-2.7318,1.3854;5.4595,-1.3639,.2585; 0.2779688 0.1560583 0.1222243 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= 1114 RedAO= T EigKep= 1.94D-06 NBF= 1114 NBsUse= 1111 1.00D-06 EigRej= 8.43D-07 NBFU= 1111 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= 1223 1218 1219 1223 1223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.13817300994 -1861.21672298767 -0.078549977732 -1861.21633546220 0.000387525471 -1861.21730547274 -0.000970010541 -1861.21733896486 -0.000033492113 -1861.21734400847 -0.000005043618 -1861.21734464318 -0.000000634701 -1861.21734467921 -0.000000036032 -1861.21734468657 -0.000000007362 -1861.21734468726 -0.000000000694 -1861.21734468693 0.000000000332 -1861.21734469 11 1.855318116625e+03 -9.383296651332e+03 3.164996961507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321434192 LenY= 11319850370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.43194 3.43653 3.45786 3.45815 3.46820 3.47466 3.48166 3.48367 3.49942 3.51399 3.52905 3.55038 3.55424 3.56581 3.57498 3.58526 3.59509 3.59810 3.60484 3.61077 3.62544 3.63753 3.64178 3.65047 3.65678 3.66865 3.66993 3.67471 3.67949 3.69425 3.69451 3.69968 3.71465 3.71908 3.72285 3.73477 3.73885 3.76239 3.76493 3.78549 3.79253 3.79678 3.80621 3.81657 3.82493 3.84041 3.84348 3.85713 3.87122 3.88035 3.88198 3.89685 3.90869 3.91975 3.92407 3.93485 3.94590 3.94983 3.96654 3.98965 3.99748 3.99832 4.01656 4.03740 4.07436 4.07874 4.08634 4.09065 4.11035 4.11336 4.12414 4.13332 4.14254 4.15430 4.16292 4.17514 4.18534 4.18737 4.20475 4.21745 4.22735 4.23777 4.25431 4.26064 4.26944 4.28398 4.29394 4.29615 4.30789 4.31670 4.32237 4.32683 4.33054 4.34131 4.34861 4.35186 4.35443 4.36083 4.36712 4.37338 4.37887 4.39754 4.40553 4.41168 4.41896 4.42119 4.43408 4.43691 4.44499 4.46034 4.46679 4.47385 4.49912 4.50807 4.51446 4.52034 4.52601 4.53352 4.54624 4.56060 4.56968 4.57857 4.58723 4.60176 4.60641 4.60852 4.61726 4.63073 4.63527 4.64523 4.65282 4.65904 4.67021 4.67369 4.67923 4.68379 4.69471 4.71033 4.72690 4.73115 4.73636 4.74070 4.75879 4.76186 4.77302 4.79488 4.80341 4.83276 4.85201 4.85802 4.87785 4.88754 4.90944 4.92553 4.94390 4.95193 4.97583 4.99787 5.00815 5.02295 5.05708 5.05972 5.10466 5.11916 5.12428 5.13212 5.17109 5.18327 5.19971 5.21877 5.23431 5.24494 5.25018 5.26243 5.28958 5.30758 5.33708 5.34259 5.35302 5.37475 5.39306 5.39409 5.43885 5.44393 5.45761 5.47972 5.48630 5.54268 5.54930 5.55283 5.57857 5.58608 5.59009 5.61379 5.62985 5.63455 5.63905 5.63988 5.66589 5.68748 5.70977 5.73454 5.75761 5.77184 5.78633 5.80142 5.82250 5.83593 5.84511 5.85242 5.88622 5.92273 5.95389 5.95825 5.96287 6.04451 6.05659 6.08419 6.09644 6.12237 6.15288 6.17165 6.19060 6.27344 6.28398 6.31274 6.33307 6.34269 6.36760 6.38054 6.40676 6.44498 6.50409 6.63569 6.70725 6.72057 7.06077 7.08711 7.08954 7.13483 7.14913 7.16771 7.16872 7.19029 7.21427 7.23347 7.24240 7.25034 7.25374 7.26263 7.29898 7.30378 7.30583 7.31145 7.31779 7.34863 7.35571 7.36282 7.37293 7.38580 7.39693 7.41709 7.42672 7.43205 7.43489 7.45146 7.45881 7.46850 7.47585 7.49164 7.54850 7.58136 7.58330 7.60731 7.64663 7.66705 7.67181 7.73552 7.77779 7.82764 7.83264 7.86363 7.88728 7.89396 7.90754 7.92312 7.93390 7.95770 7.97326 7.97728 7.98636 7.99575 8.12780 8.15282 8.17710 8.19637 8.22757 8.23697 8.26028 8.26775 8.28913 8.29566 8.30992 8.32484 8.46588 8.47017 8.48209 8.48820 8.69421 8.73091 8.74887 9.38645 10.32145 10.33677 10.40874 10.43528 10.56944 10.58763 10.67839 10.71851 10.72103 10.76647 10.79497 10.92247 11.02699 11.03762 11.20897 11.28888 11.34325 11.38019 11.47211 11.49266 14.39609 14.40594 14.41429 14.42935 14.44955 14.45248 14.52359 14.53723 14.54692 14.56066 14.68535 14.68753 14.79572 14.80644 14.96341 14.98801 15.10988 15.11464 15.19540 15.23077 17.48322 17.48416 17.68911 17.70525 18.01686 18.02391 24.01057 24.25794 24.26346 24.51116 24.52349 24.77750 24.78452 24.96546 25.00434 25.17523 25.18995 25.38684 25.41975 25.80436 36.12124 36.13160 36.15968 36.21249 50.23157 50.25130 50.48187 50.48379 189.63772 189.64724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.573066 -0.578791 -0.612785 -0.513648 -0.644786 -0.650050 -0.716603 -0.726628 -0.812748 -0.782236 0.384164 0.351219 0.077577 0.093399 -0.318273 -0.308621 0.679737 0.686077 1.117502 1.024563 0.038017 0.053100 -0.473700 -0.427260 0.162631 0.162516 0.324118 0.326193 0.156080 0.155927 0.274985 0.273478 0.163709 0.183397 0.167432 0.211324 0.163722 0.179032 0.239123 0.160686 0.156258 0.173230 -0.00000 8.1246 0.5367 -0.1169 8.1431 -114.2528 -165.7987 -167.7091 4.5858 2.0613 -23.4528 35.0008 -16.5452 -18.4556 4.5858 2.0613 -23.4528 98.0500 19.5584 -2.2931 69.6412 -5.9872 -1.1841 66.1171 4.2155 0.2285 14.4769 -6391.4600 -3806.4862 -1404.3393 87.0745 59.9719 60.6979 -228.5411 12.8703 -132.2264 -1784.4558 -1448.4610 -888.0913 -191.3893 -10.1024 15.1351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-01-24T00:00:00.000 0 Single Point thiophanate CONF202 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1861.2173447 RMSD=4.661e-09 Dipole=-0.1588534,3.1992895,0.0582634 Quadrupole=4.3017774,26.2741672,-30.5759446,-1.0026224,-1.8000865,-0.5190246 PG=C01 [X(C14H18N4O4S2)] 0 0.7956863235 -1.4691436024 -3.2518884287 0 -0.6766123283 -1.4174969537 3.2873177914 0 2.1020857039 2.6499439488 -1.136293108 0 -2.1127797904 2.6043516024 1.0677789139 0 1.8027511722 1.0617191422 0.4531716179 0 -1.6956741898 1.0124754703 -0.4861272561 0 1.3033445534 -1.3706925791 -0.6076887727 0 -1.1272520279 -1.3862775615 0.6307082855 0 1.6534758345 0.5800033654 -1.8023464136 0 -1.5654460472 0.5741173799 1.7806927782 0 0.7132751004 -2.6363352188 -0.3166298044 0 -0.5022196411 -2.6430296732 0.3776925581 0 1.3380649513 -3.8346206589 -0.6476866894 0 -1.0917857238 -3.8486185732 0.7454069611 0 0.7456611473 -5.0403107513 -0.2811779557 0 -0.4635756835 -5.0470391453 0.4164435071 0 1.2646357573 -0.7565337977 -1.8020837905 0 -1.1340045754 -0.7485546559 1.8135712714 0 1.8478055602 1.4121086157 -0.7148438553 0 -1.7852191034 1.3760182938 0.675555758 0 2.3486854769 3.6687199955 -0.1108764631 0 -2.4385333817 3.5663245961 0.0122576034 0 1.0476860205 4.2135400634 0.4386473443 0 -2.6174862903 4.9088215389 0.6787441563 0 2.2797883436 -3.8128548659 -1.1817782302 0 -2.034137662 -3.8386661163 1.2785702182 0 1.5072910116 -0.7719257863 0.1941185249 0 -1.3301922506 -0.8096787749 -0.1872425707 0 1.2302323461 -5.975435197 -0.5373586122 0 -0.9209700098 -5.9875508465 0.7012511472 0 1.6729062855 1.0219810981 -2.7132501799 0 -1.620703672 1.0298681737 2.6834050074 0 2.9160037252 4.4301960465 -0.6442993179 0 2.9757439836 3.2308092471 0.6662291359 0 -3.3509057936 3.2235668855 -0.4802337627 0 -1.6245269129 3.5687447406 -0.7124641186 0 1.2708484456 4.9936593566 1.1723858372 0 0.4465448894 4.6550128477 -0.3590429603 0 0.469201688 3.4320608076 0.9340349532 0 -2.8630909627 5.6547510159 -0.0821587018 0 -3.4315231599 4.8801064277 1.4074252795 0 -1.700631683 5.2204477796 1.1845106299