Gaussian 16 GINC-ESTREMERA APULGAR Optimization ethaboxam CONF235 octanol EM64L-G16RevC.01 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 84 84 574 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H16N4OS2)] C1[X(C14H16N4OS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 304.3059999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5445,-.1505,1.1193;3.6139,1.1188,1.3087;.0541,-1.1085,1.6955;1.1267,-.7367,-.2545;-2.927,.7062,-1.2794;-4.804,.8609,.0921;3.1565,-3.3416,-1.0106;-1.6309,.3217,-1.2243;-1.2123,-.1709,-.0101;-.8403,.4248,-2.4925;2.4116,-1.1645,.2375;-3.5328,.5307,-.1271;.0254,-.7021,.5377;3.4516,-.09,.0952;-.7523,-.9124,-3.2265;-5.5158,.5869,1.3216;4.2806,.1519,-.9586;-6.8258,1.3454,1.3587;5.0608,1.3253,-.7806;2.8385,-2.3839,-.4612;4.8025,1.9499,.4002;-1.3394,1.1527,-3.1328;.1555,.8351,-2.3112;2.2914,-1.4423,1.2885;1.1165,-.3343,-1.1776;-1.7471,-1.2865,-3.4696;-.2482,-1.6767,-2.6337;-.2009,-.7983,-4.16;-5.3298,1.1716,-.7126;-5.6988,-.4872,1.4298;-4.897,.8946,2.1694;4.3381,-.4824,-1.8335;-7.3466,1.1384,2.2926;-6.6616,2.4217,1.2956;-7.4838,1.0489,.5403;5.7822,1.6851,-1.5004;5.2531,2.8518,.7882; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4718660/Gau-10996.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4718660/" chk=/home/apulgar/almacen/pesticidas/B/ethaboxam/gaussian/octanol/CONF235/opt-b #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 ethaboxam CONF235 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 32 32 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 31.9720718 31.9720718 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 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 -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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 18 18 18 19 19 21 9 12 14 21 13 11 13 25 8 12 12 16 29 20 9 10 13 15 22 23 14 20 24 17 26 27 28 18 30 31 19 32 33 34 35 21 36 37 1.7466 1.7304 1.7205 1.7114 1.2274 1.4408 1.3571 1.007 1.353 1.3136 1.3316 1.4469 1.0102 1.149 1.3756 1.4979 1.4541 1.5279 1.0904 1.0922 1.5021 1.4688 1.0937 1.3625 1.0902 1.0907 1.0902 1.5142 1.0949 1.0938 1.4203 1.0822 1.0891 1.0907 1.0911 1.3606 1.0807 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 11 11 13 8 12 12 16 5 5 9 1 1 8 8 8 8 15 15 22 4 4 4 14 14 20 1 1 5 3 3 4 2 2 11 10 10 10 26 26 27 6 6 6 18 18 30 14 14 19 16 16 16 33 33 34 17 17 21 2 2 19 1 2 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 12 21 13 25 25 12 16 29 29 9 10 10 8 13 13 15 22 23 22 23 23 14 20 24 20 24 24 5 6 6 4 9 9 11 17 17 26 27 28 27 28 28 18 30 31 30 31 31 19 32 32 33 34 35 34 35 35 21 36 36 19 37 37 88.5339 91.8549 122.132 116.1545 121.1061 111.5987 124.2371 116.2324 118.6238 115.4116 116.8437 127.6892 109.5442 114.2016 136.249 112.1378 107.5536 111.5053 109.1751 110.8513 105.3083 111.8812 110.0704 107.7931 110.3372 110.4179 106.152 114.9041 121.6181 123.4721 121.552 119.7485 118.6994 120.0718 111.3025 128.4343 110.7855 112.2624 110.4208 107.6055 107.8434 107.7519 110.5882 110.6088 109.0858 110.1443 109.24 107.0925 112.5865 123.6084 123.8051 109.8493 111.2603 111.5428 108.014 107.6482 108.3902 112.564 123.9368 123.4991 111.6915 120.2989 128.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 7 7 20 20 11 11 15 15 -1 -2 179.3711 estimate D2E/DX2|estimate D2E/DX2 179.4545 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 12 12 9 9 21 21 14 14 13 13 13 25 25 25 11 11 25 25 12 12 8 8 16 16 29 29 12 12 12 29 29 29 5 5 10 10 5 5 5 9 9 9 1 1 8 8 8 8 8 22 22 22 23 23 23 4 4 20 20 24 24 2 2 11 11 6 6 6 30 30 30 31 31 31 14 14 32 32 17 17 36 36 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 9 9 12 12 14 14 21 21 11 11 11 11 11 11 13 13 13 13 8 8 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 8 13 5 6 11 17 19 37 14 20 24 14 20 24 3 9 3 9 9 10 1 6 1 5 1 5 18 30 31 18 30 31 1 13 1 13 15 22 23 15 22 23 3 4 3 4 26 27 28 26 27 28 26 27 28 2 17 2 17 2 17 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 2 37 2 37 -0.6191 -179.9246 0.851 -178.3077 -175.5418 -0.1561 0.0063 -179.5757 -120.6608 116.282 0.9217 50.4909 -72.5663 172.0734 -4.2956 175.808 -175.0159 5.0878 0.3202 177.8224 -0.8319 178.3092 -5.61 175.3048 -174.527 6.3878 167.7721 -69.9319 47.6095 -23.5568 98.7392 -143.7194 0.3114 179.3953 -176.872 2.2119 -97.942 22.098 137.0757 79.2066 -160.7533 -45.7757 1.3233 -178.7784 -177.7302 2.1681 58.6842 -61.6444 178.0936 -60.407 179.2644 59.0024 -175.9738 63.6976 -56.5644 84.9762 -89.5331 -152.1179 33.3728 -35.0822 150.4085 0.2623 -179.839 175.1632 -4.938 -179.4381 -59.8836 61.2845 57.9943 177.5488 -61.2831 -59.3679 60.1866 -178.6453 -0.2626 179.6471 179.8389 -0.2514 0.1403 179.6822 -179.7698 -0.2279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 595 A 574 A 912 595 1870.5643512987 37 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= 574 RedAO= T EigKep= 2.09D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 4.85D-07 NBFU= 573 Berny optimization. local minimum Step number 74 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00071 0.00180 0.00244 0.00356 0.00406 0.00624 0.00980 0.01120 0.01535 0.01718 0.01955 0.02104 0.02216 0.02302 0.02369 0.02544 0.02714 0.03167 0.03548 0.04137 0.04627 0.04661 0.04903 0.05204 0.05454 0.05540 0.05598 0.05668 0.05809 0.06051 0.06694 0.06934 0.07467 0.08870 0.09482 0.09654 0.11188 0.12652 0.12931 0.14332 0.14954 0.15486 0.15856 0.15953 0.15983 0.16056 0.16116 0.16178 0.16205 0.18124 0.19173 0.19974 0.20835 0.21275 0.21752 0.22145 0.22904 0.23306 0.24051 0.24182 0.24855 0.25280 0.26164 0.28048 0.29123 0.29617 0.30437 0.30865 0.31519 0.32163 0.32729 0.33233 0.34054 0.34268 0.34407 0.34533 0.34706 0.34765 0.34782 0.34823 0.34869 0.34940 0.35327 0.35438 0.35818 0.35898 0.36051 0.36227 0.37189 0.38580 0.40585 0.42157 0.44402 0.46805 0.47168 0.48988 0.51356 0.52390 0.55065 0.55843 0.64855 0.69081 0.92408 1.35478 -5.07923164e-10 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 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 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 3.34680 3.32825 3.29843 3.27792 2.34080 2.75452 2.58993 1.90864 2.58421 2.49760 2.53392 2.76323 1.91303 2.17738 2.61036 2.84278 2.75994 2.90634 2.06606 2.06185 2.85073 2.79360 2.06676 2.58431 2.06570 2.06866 2.06609 2.87435 2.07078 2.07271 2.69639 2.04626 2.06402 2.06745 2.06695 2.57969 2.04513 2.04260 1.53778 1.59395 2.11873 2.02964 2.09511 1.95103 2.17536 2.02801 2.07266 2.01855 2.04402 2.22050 1.91446 2.04454 2.32287 1.96617 1.87261 1.92498 1.90357 1.92581 1.86715 1.93118 1.93981 1.87650 1.93295 1.93181 1.84927 2.00235 2.12121 2.15962 2.10944 2.13310 2.04065 2.09699 1.94035 2.24364 1.93287 1.95218 1.92533 1.87691 1.88982 1.88459 1.92703 1.90395 1.91162 1.92010 1.92303 1.87734 1.97190 2.14881 2.16247 1.91565 1.93779 1.93769 1.88681 1.88866 1.89581 1.96817 2.16206 2.15296 1.95040 2.08860 2.24416 3.12577 3.12409 0.02934 3.12306 -0.02739 3.11389 -3.07817 -0.00192 -0.00106 -3.13603 -2.71022 1.41781 -0.59871 0.73045 -1.42470 2.84196 -0.03217 3.10864 2.79932 -0.34305 0.00725 -3.11880 0.01725 -3.12402 0.07047 -3.07146 3.08176 -0.06017 -3.13353 -1.02150 1.02903 0.14145 2.25347 -1.97918 -0.02744 -3.11069 3.09678 0.01353 -1.44372 0.65144 2.67921 1.71547 -2.47255 -0.44479 -0.35793 2.78445 2.72192 -0.41888 1.03202 -1.06132 3.12392 -1.04520 -3.13854 1.04670 -3.09136 1.09848 -0.99947 1.38628 -1.67737 -2.73779 0.48174 -0.69210 2.52743 0.00434 3.14143 3.07367 -0.07243 3.14117 -1.05699 1.05391 1.03880 3.12382 -1.04847 -1.02816 1.05686 -3.11543 -0.00526 3.13466 3.14089 -0.00239 0.00369 3.13792 -3.13623 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00002 0.00018 0.00017 0.00018 0.00006 0.00004 0.00005 -0.00001 -0.00001 0.00011 0.00012 -0.00000 0.00003 0.00001 0.00004 0.00020 0.00017 -0.00019 -0.00022 0.00025 0.00022 0.00023 0.00065 0.00062 0.00063 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00001 0.00004 0.00005 0.00004 -0.00006 -0.00007 -0.00006 -0.00006 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00008 0.00008 0.00007 -0.00007 -0.00010 -0.00007 -0.00010 -0.00007 -0.00009 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00003 -0.00001 0.00001 3.34678 3.32826 3.29842 3.27792 2.34081 2.75453 2.58993 1.90864 2.58421 2.49760 2.53394 2.76324 1.91303 2.17738 2.61036 2.84277 2.75996 2.90634 2.06606 2.06185 2.85073 2.79360 2.06675 2.58431 2.06570 2.06866 2.06609 2.87435 2.07077 2.07271 2.69639 2.04626 2.06402 2.06745 2.06695 2.57970 2.04513 2.04260 1.53778 1.59396 2.11872 2.02965 2.09513 1.95103 2.17535 2.02798 2.07266 2.01854 2.04403 2.22049 1.91447 2.04453 2.32287 1.96619 1.87262 1.92497 1.90357 1.92581 1.86715 1.93120 1.93980 1.87649 1.93295 1.93180 1.84927 2.00235 2.12123 2.15961 2.10944 2.13309 2.04065 2.09699 1.94035 2.24364 1.93287 1.95219 1.92533 1.87690 1.88982 1.88459 1.92704 1.90393 1.91164 1.92009 1.92303 1.87736 1.97190 2.14881 2.16247 1.91565 1.93780 1.93769 1.88680 1.88867 1.89580 1.96817 2.16206 2.15296 1.95039 2.08861 2.24416 3.12578 3.12408 0.02935 3.12307 -0.02740 3.11386 -3.07819 -0.00192 -0.00106 -3.13605 -2.71004 1.41798 -0.59853 0.73051 -1.42466 2.84202 -0.03219 3.10863 2.79943 -0.34294 0.00724 -3.11877 0.01726 -3.12399 0.07067 -3.07129 3.08157 -0.06039 -3.13327 -1.02128 1.02927 0.14210 2.25409 -1.97854 -0.02745 -3.11069 3.09674 0.01349 -1.44371 0.65146 2.67921 1.71551 -2.47250 -0.44475 -0.35800 2.78438 2.72186 -0.41895 1.03210 -1.06124 3.12399 -1.04513 -3.13847 1.04676 -3.09129 1.09856 -0.99939 1.38621 -1.67747 -2.73786 0.48164 -0.69217 2.52734 0.00435 3.14144 3.07370 -0.07239 3.14117 -1.05700 1.05389 1.03883 3.12384 -1.04845 -1.02814 1.05688 -3.11542 -0.00526 3.13467 3.14087 -0.00239 0.00369 3.13795 -3.13625 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001149 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.360125e-10 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 18 18 18 19 19 21 9 12 14 21 13 11 13 25 8 12 12 16 29 20 9 10 13 15 22 23 14 20 24 17 26 27 28 18 30 31 19 32 33 34 35 21 36 37 1.771 1.7612 1.7455 1.7346 1.2387 1.4576 1.3705 1.01 1.3675 1.3217 1.3409 1.4622 1.0123 1.1522 1.3813 1.5043 1.4605 1.538 1.0933 1.0911 1.5085 1.4783 1.0937 1.3676 1.0931 1.0947 1.0933 1.521 1.0958 1.0968 1.4269 1.0828 1.0922 1.094 1.0938 1.3651 1.0822 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 11 11 13 8 12 12 16 5 5 9 1 1 8 8 8 8 15 15 22 4 4 4 14 14 20 1 1 5 3 3 4 2 2 11 10 10 10 26 26 27 6 6 6 18 18 30 14 14 19 16 16 16 33 33 34 17 17 21 2 2 19 1 2 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 12 21 13 25 25 12 16 29 29 9 10 10 8 13 13 15 22 23 22 23 23 14 20 24 20 24 24 5 6 6 4 9 9 11 17 17 26 27 28 27 28 28 18 30 31 30 31 31 19 32 32 33 34 35 34 35 35 21 36 36 19 37 37 88.1084 91.3268 121.3941 116.2898 120.0408 111.7855 124.6388 116.1966 118.7548 115.6543 117.1135 127.2252 109.6905 117.1436 133.0906 112.6534 107.2929 110.2932 109.0665 110.3407 106.9801 110.6485 111.1429 107.5156 110.7496 110.6843 105.9553 114.7265 121.5366 123.737 120.8618 122.2175 116.9207 120.1488 111.174 128.551 110.7453 111.8518 110.3135 107.539 108.2785 107.9791 110.4107 109.0883 109.5275 110.0137 110.1815 107.5639 112.9814 123.1179 123.9001 109.7589 111.0272 111.0214 108.106 108.2125 108.622 112.7676 123.8769 123.3554 111.7495 119.6682 128.581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 7 20 11 15 -1 179.0936 -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 12 12 9 9 21 21 14 14 13 13 13 25 25 25 11 11 25 25 12 12 8 8 16 16 29 29 12 12 12 29 29 29 5 5 10 10 5 5 5 9 9 9 1 1 8 8 8 8 8 22 22 22 23 23 23 4 4 20 20 24 24 2 2 11 11 6 6 6 30 30 30 31 31 31 14 14 32 32 17 17 36 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 9 9 12 12 14 14 21 21 11 11 11 11 11 11 13 13 13 13 8 8 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 8 13 5 6 11 17 19 37 14 20 24 14 20 24 3 9 3 9 9 10 1 6 1 5 1 5 18 30 31 18 30 31 1 13 1 13 15 22 23 15 22 23 3 4 3 4 26 27 28 26 27 28 26 27 28 2 17 2 17 2 17 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 2 37 2 1.6809 178.938 -1.5693 178.4129 -176.3662 -0.1102 -0.0606 -179.6812 -155.2842 81.2343 -34.3035 41.8519 -81.6295 162.8326 -1.8433 178.1122 160.389 -19.6555 0.4153 -178.6941 0.9883 -178.9934 4.0378 -175.9817 176.572 -3.4475 -179.5378 -58.5277 58.9592 8.1045 129.1145 -113.3985 -1.5721 -178.2291 177.4323 0.7753 -82.7191 37.3249 153.5072 98.2891 -141.6669 -25.4846 -20.5081 159.537 155.9545 -24.0003 59.1305 -60.8093 178.9874 -59.8853 -179.8251 59.9716 -177.1221 62.9381 -57.2652 79.4281 -96.1064 -156.8639 27.6016 -39.6542 144.8113 0.2488 179.9905 176.1084 -4.1499 179.976 -60.5611 60.3843 59.5187 178.9817 -60.0729 -58.9093 60.5537 -178.501 -0.3012 179.6026 179.9595 -0.1368 0.2113 179.7896 -179.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0361149932 PCM SMD-Coulomb. 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0.5844988 0.1166435 0.1058831 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 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= 574 RedAO= T EigKep= 2.06D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 6.33D-07 NBFU= 573 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 1.72827546e+00 -4.73430549e-01 -2.51336628e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 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 -0.001924191 -0.004351137 0.014865296 -0.005896836 0.003230787 0.014079544 0.003647941 -0.007570938 0.019402490 0.000053048 0.001601789 -0.006819834 -0.004506210 0.004433655 -0.011226290 -0.005725029 0.003173281 -0.002654482 0.002169677 -0.006648351 -0.004143612 0.007404700 0.000917196 -0.004478248 0.006320204 -0.001541847 -0.000295936 0.001506076 0.002499608 -0.001802134 0.005859689 -0.003513951 0.002757567 -0.003691572 0.000431201 0.001428932 -0.006938395 0.005367142 -0.011580286 -0.001883383 -0.005079191 -0.001488811 0.001239846 -0.003548273 -0.002576524 -0.003314760 -0.000561481 0.005863890 0.002548571 -0.001328807 -0.006171475 -0.003319723 0.001419802 0.000805301 0.003333610 0.000012437 -0.005455408 -0.000939089 0.001914650 0.002677157 0.006232176 0.008370153 -0.000382154 -0.001031464 0.000895334 -0.000253245 0.001835195 0.000021054 0.001320778 -0.001412749 0.000276502 0.000084684 -0.001036865 0.000801391 -0.001475356 -0.002196449 -0.000347775 -0.000199342 0.000773693 -0.000841460 0.001697648 0.001195638 0.000399144 -0.002103402 -0.001195157 0.000669778 -0.001635811 0.000266540 -0.002045077 -0.000459211 0.001175732 0.000563530 0.000618506 -0.000142378 -0.000752384 -0.000139729 -0.001109579 -0.000609507 0.002048988 0.000765000 0.001911888 -0.000281250 -0.000777940 -0.000895487 -0.002057228 0.000812566 0.000378039 -0.000619440 -0.000098132 0.000347307 0.000648425 0.019402490 0.004301020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1634.06954035389 -1634.06954112549 -0.000000771596 -1634.06954110754 0.000000017945 -1634.06954114576 -0.000000038219 -1634.06954114651 -0.000000000746 -1634.06954114665 -0.000000000145 -1634.06954114668 -0.000000000032 -1634.06954114668 0.000000000003 -1634.06954115 8 1.629314262525e+03 -7.555931158718e+03 2.435940469682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323901478 LenY= 11323546858 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) PT183605.200S 2023-01-24T18:27:28.000 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 S S 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 -0.319578 -0.048345 -0.458749 0.336147 -0.060190 -0.138306 -0.362643 -1.287491 1.676506 -0.524799 -0.465965 0.108068 -0.250383 0.498853 -0.503511 -0.171844 0.087357 -0.509414 -0.528101 -0.083834 -0.094644 0.178230 0.168927 0.255670 0.304073 0.157261 0.156163 0.158311 0.333705 0.188566 0.171133 0.174680 0.166864 0.155523 0.155105 0.168907 0.207748 -0.00000 -88.88853 -88.88451 -19.10557 -14.35618 -14.35084 -14.33001 -14.30943 -10.29694 -10.28269 -10.27698 -10.23014 -10.22731 -10.22375 -10.21311 -10.20818 -10.20507 -10.18870 -10.18450 -10.17627 -10.16522 -10.16239 -7.97464 -7.97065 -5.93750 -5.93378 -5.93378 -5.93068 -5.93022 -5.92585 -1.05690 -0.99676 -0.95765 -0.93267 -0.92560 -0.89456 -0.81684 -0.80036 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0.86645 0.87319 0.87630 0.88236 0.89265 0.89384 0.90387 0.91402 0.91650 0.92688 0.93308 0.93860 0.94116 0.94840 0.95356 0.96235 0.96937 0.97251 0.97802 0.98340 1.00637 1.01487 1.01867 1.02152 1.02590 1.03927 1.05483 1.06061 1.06961 1.08534 1.08691 1.09949 1.10230 1.12432 1.13356 1.14970 1.16095 1.18097 1.19642 1.20250 1.21240 1.22616 1.24630 1.24874 1.25582 1.27095 1.27774 1.29164 1.30558 1.31158 1.33005 1.33780 1.35051 1.36288 1.37735 1.39352 1.40056 1.41300 1.43673 1.45315 1.46074 1.47679 1.47924 1.48565 1.50929 1.52640 1.53103 1.53500 1.54157 1.55101 1.55776 1.56418 1.56775 1.57115 1.57554 1.58472 1.58734 1.59796 1.60607 1.61709 1.62810 1.64168 1.64661 1.65101 1.65752 1.66529 1.66904 1.67604 1.69569 1.69750 1.70491 1.71249 1.72626 1.73681 1.74812 1.75604 1.75974 1.76708 1.76994 1.77904 1.78766 1.79778 1.80592 1.81263 1.83104 1.83499 1.83766 1.84589 1.87474 1.88534 1.90022 1.90940 1.91447 1.92319 1.93204 1.94004 1.95224 1.96291 1.97084 1.98964 2.00477 2.02839 2.03332 2.04752 2.05727 2.07519 2.08205 2.08487 2.09516 2.10014 2.11211 2.11990 2.12248 2.12545 2.13802 2.14975 2.16475 2.17704 2.20471 2.21456 2.22004 2.22998 2.23997 2.24272 2.26048 2.27286 2.32425 2.33715 2.36069 2.37914 2.38950 2.40405 2.41652 2.43136 2.43775 2.44410 2.45999 2.48070 2.48729 2.49431 2.50897 2.51670 2.53720 2.54504 2.56182 2.58652 2.59944 2.60991 2.61716 2.62325 2.63518 2.63775 2.64428 2.64895 2.66461 2.67823 2.69938 2.70616 2.71212 2.71784 2.72639 2.72974 2.74709 2.75997 2.76242 2.78394 2.78499 2.79840 2.80507 2.81834 2.83060 2.84911 2.85913 2.86268 2.87024 2.87229 2.89200 2.90732 2.91570 2.92040 2.94283 2.94584 2.96936 2.98041 2.99271 3.00504 3.01819 3.03597 3.06127 3.09242 3.11197 3.13337 3.13869 3.15937 3.17092 3.23018 3.24612 3.25551 3.27386 3.27952 3.30233 3.31956 3.33176 3.35000 3.36383 3.37248 3.40460 3.52460 3.54106 3.57581 3.64313 3.66007 3.73367 3.74007 3.76366 3.80685 3.81774 3.82045 3.82853 3.85775 3.86975 3.93887 3.95032 3.96525 3.98781 4.01589 4.02872 4.04455 4.07281 4.19184 4.19454 4.22655 4.36115 4.41439 4.48235 4.60755 4.78324 4.83644 4.86166 4.99050 5.08989 5.19153 5.27435 5.77691 7.98079 8.00570 17.30666 17.30947 17.47491 17.51772 17.53007 17.55035 23.60150 23.67541 23.78765 23.81460 23.81913 23.86181 23.88423 23.90540 23.97342 23.99456 24.07630 24.11545 24.15479 24.31727 35.57213 35.60358 35.69967 35.87380 50.01998 189.14855 189.18095 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 S S 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 -0.365239 0.040986 -0.442163 0.164744 -0.038402 -0.181020 -0.353179 -1.270773 1.647777 -0.620484 -0.336382 0.230229 -0.117697 0.702986 -0.506357 -0.102025 -0.250941 -0.595569 -0.455614 -0.086485 -0.223112 0.176645 0.179678 0.255476 0.321316 0.164214 0.145659 0.159962 0.343812 0.181675 0.185937 0.177072 0.169958 0.157246 0.157863 0.171610 0.210599 -0.00000 1.24197716e+00 3.07109894e+00 1.17655640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1568 7.8060 0.2991 8.4254 -83.6514 -160.9983 -143.8131 -17.5313 3.6292 4.7792 45.8362 -31.5107 -14.3255 -17.5313 3.6292 4.7792 242.8071 88.3507 -8.8537 31.4741 74.4517 -8.5370 1.7434 26.8851 -30.2026 -22.0054 -8761.3379 -2167.1003 -755.9564 -407.0838 -43.7092 -205.5126 99.5759 23.3059 37.4587 -2145.5594 -1947.5872 -516.1511 48.7511 129.1176 -69.4713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1634.0695411 5.827E-9 3.557E-6 32.4572563,-21.1748817,-11.2823746,9.353393,-12.9010786,5.7529763 C01 [X(C14H16N4O1S2)] -1.4231841 2.0938238 -2.1397307 0.000002237 -0.000003720 -0.000001431 0.000000120 -0.000007035 0.000003444 -0.000001395 -0.000007854 0.000002460 -0.000003794 -0.000003566 -0.000003758 -0.000000564 0.000001160 0.000003725 -0.000001909 0.000003189 -0.000001668 -0.000002843 -0.000005991 -0.000010183 0.000002418 0.000003320 0.000000023 -0.000003637 -0.000001079 -0.000000815 0.000000681 0.000001485 0.000004255 0.000001732 -0.000005553 -0.000000992 0.000000849 0.000001748 0.000000381 0.000002404 -0.000006565 -0.000004692 -0.000000073 -0.000001325 0.000000157 0.000001802 0.000009254 0.000003499 -0.000000156 -0.000002556 0.000001956 0.000000027 -0.000001076 -0.000002419 0.000000227 0.000000985 0.000001359 0.000000434 -0.000000541 0.000000991 -0.000002700 -0.000006533 -0.000007420 0.000001895 0.000000126 0.000005008 0.000001955 0.000005580 0.000007177 0.000001030 0.000001722 0.000004188 -0.000000871 -0.000008346 -0.000002721 0.000000691 0.000000987 -0.000001164 0.000000909 0.000009380 0.000001033 -0.000000493 0.000006061 -0.000001589 0.000001308 0.000009013 0.000003598 0.000002665 0.000003683 0.000002901 -0.000001788 -0.000000003 -0.000004867 -0.000001458 -0.000004132 -0.000000823 -0.000002089 0.000001001 -0.000005286 -0.000000970 -0.000000823 -0.000001435 0.000000375 0.000000980 0.000001981 -0.000000463 0.000004577 -0.000002570 0.000000122 0.000002978 -0.000000604 0.000001321 -0.000000531 0.000006298 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7139,-.3459,1.2626;4.0346,1.3742,.0037;.126,-.7189,2.1911;1.1243,-.4398,.1712;-2.8397,1.1329,-.8807;-4.9374,.6234,.0431;2.5883,-3.4782,.7788;-1.5117,.883,-.6707;-1.2181,.0857,.4183;-.5359,1.5145,-1.6257;2.4328,-.855,.6611;-3.5985,.5516,.0321;.0357,-.384,1.0019;3.53,-.284,-.2025;-.3697,.7062,-2.9235;-5.7914,.0596,1.0877;4.1871,-.874,-1.2467;-7.2567,.3177,.7715;5.1106,.0026,-1.8905;2.5336,-2.3283,.7298;5.1364,1.247,-1.33;-.9184,2.509,-1.8709;.431,1.6558,-1.1404;2.5269,-.4989,1.6909;.9956,-.4568,-.8305;-1.3269,.6043,-3.4415;.0095,-.3022,-2.7297;.3321,1.2073,-3.5956;-5.3597,1.2043,-.6703;-5.6072,-1.0183,1.1582;-5.5291,.5043,2.0554;4.0215,-1.9017,-1.545;-7.8845,-.1078,1.5575;-7.463,1.3906,.715;-7.54,-.143,-.1792;5.7279,-.2839,-2.732;5.7378,2.1003,-1.6104; Gaussian 16 GINC-ESTREMERA APULGAR Optimization ethaboxam CONF235 octanol EM64L-G16RevC.01 105 C1[X(C14H16N4OS2)] 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7139,-.3459,1.2626;4.0346,1.3742,.0037;.126,-.7189,2.1911;1.1243,-.4398,.1712;-2.8397,1.1329,-.8807;-4.9374,.6234,.0431;2.5883,-3.4782,.7788;-1.5117,.883,-.6707;-1.2181,.0857,.4183;-.5359,1.5145,-1.6257;2.4328,-.855,.6611;-3.5985,.5516,.0321;.0357,-.384,1.0019;3.53,-.284,-.2025;-.3697,.7062,-2.9235;-5.7914,.0596,1.0877;4.1871,-.874,-1.2467;-7.2567,.3177,.7715;5.1106,.0026,-1.8905;2.5336,-2.3283,.7298;5.1364,1.247,-1.33;-.9184,2.509,-1.8709;.431,1.6558,-1.1404;2.5269,-.4989,1.6909;.9956,-.4568,-.8305;-1.3269,.6043,-3.4415;.0095,-.3022,-2.7297;.3321,1.2073,-3.5956;-5.3597,1.2043,-.6703;-5.6072,-1.0183,1.1582;-5.5291,.5043,2.0554;4.0215,-1.9017,-1.545;-7.8845,-.1078,1.5575;-7.463,1.3906,.715;-7.54,-.143,-.1792;5.7279,-.2839,-2.7321;5.7378,2.1003,-1.6104; Optimization ethaboxam CONF235 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 32 32 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 31.9720718 31.9720718 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 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 13.6000000 13.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/B/ethaboxam/gaussian/octanol/CONF235/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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 18 18 18 19 19 21 9 12 14 21 13 11 13 25 8 12 12 16 29 20 9 10 13 15 22 23 14 20 24 17 26 27 28 18 30 31 19 32 33 34 35 21 36 37 1.771 1.7612 1.7455 1.7346 1.2387 1.4576 1.3705 1.01 1.3675 1.3217 1.3409 1.4622 1.0123 1.1522 1.3813 1.5043 1.4605 1.538 1.0933 1.0911 1.5085 1.4783 1.0937 1.3676 1.0931 1.0947 1.0933 1.521 1.0958 1.0968 1.4269 1.0828 1.0922 1.094 1.0938 1.3651 1.0822 1.0809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 14 11 11 13 8 12 12 16 5 5 9 1 1 8 8 8 8 15 15 22 4 4 4 14 14 20 1 1 5 3 3 4 2 2 11 10 10 10 26 26 27 6 6 6 18 18 30 14 14 19 16 16 16 33 33 34 17 17 21 2 2 19 1 2 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 12 21 13 25 25 12 16 29 29 9 10 10 8 13 13 15 22 23 22 23 23 14 20 24 20 24 24 5 6 6 4 9 9 11 17 17 26 27 28 27 28 28 18 30 31 30 31 31 19 32 32 33 34 35 34 35 35 21 36 36 19 37 37 88.1084 91.3268 121.3941 116.2898 120.0408 111.7855 124.6388 116.1966 118.7548 115.6543 117.1135 127.2252 109.6905 117.1436 133.0906 112.6534 107.2929 110.2932 109.0665 110.3407 106.9801 110.6485 111.1429 107.5156 110.7496 110.6843 105.9553 114.7265 121.5366 123.737 120.8618 122.2175 116.9207 120.1488 111.174 128.551 110.7453 111.8518 110.3135 107.539 108.2785 107.9791 110.4107 109.0883 109.5275 110.0137 110.1815 107.5639 112.9814 123.1179 123.9001 109.7589 111.0272 111.0214 108.106 108.2125 108.622 112.7676 123.8769 123.3554 111.7495 119.6682 128.581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 7 7 20 20 11 11 15 15 -1 -2 179.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9973 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 12 12 9 9 21 21 14 14 13 13 13 25 25 25 11 11 25 25 12 12 8 8 16 16 29 29 12 12 12 29 29 29 5 5 10 10 5 5 5 9 9 9 1 1 8 8 8 8 8 22 22 22 23 23 23 4 4 20 20 24 24 2 2 11 11 6 6 6 30 30 30 31 31 31 14 14 32 32 17 17 36 36 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 9 9 12 12 14 14 21 21 11 11 11 11 11 11 13 13 13 13 8 8 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 8 13 5 6 11 17 19 37 14 20 24 14 20 24 3 9 3 9 9 10 1 6 1 5 1 5 18 30 31 18 30 31 1 13 1 13 15 22 23 15 22 23 3 4 3 4 26 27 28 26 27 28 26 27 28 2 17 2 17 2 17 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 2 37 2 37 1.6809 178.938 -1.5693 178.4129 -176.3662 -0.1102 -0.0606 -179.6812 -155.2842 81.2343 -34.3035 41.8519 -81.6295 162.8326 -1.8433 178.1122 160.389 -19.6555 0.4153 -178.6941 0.9883 -178.9934 4.0378 -175.9817 176.572 -3.4475 -179.5378 -58.5277 58.9592 8.1045 129.1145 -113.3985 -1.5721 -178.2291 177.4323 0.7753 -82.7191 37.3249 153.5072 98.2891 -141.6669 -25.4846 -20.5081 159.537 155.9545 -24.0003 59.1305 -60.8093 178.9874 -59.8853 -179.8251 59.9716 -177.1221 62.9381 -57.2652 79.4281 -96.1064 -156.8639 27.6016 -39.6542 144.8113 0.2488 179.9905 176.1084 -4.1499 179.976 -60.5611 60.3843 59.5187 178.9817 -60.0729 -58.9093 60.5537 -178.501 -0.3012 179.6026 179.9595 -0.1368 0.2113 179.7896 -179.693 -0.1147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00060 0.00190 0.00241 0.00280 0.00309 0.00351 0.00527 0.00850 0.01151 0.01219 0.01446 0.01650 0.01708 0.01909 0.02367 0.02544 0.03131 0.03570 0.03989 0.04141 0.04291 0.04384 0.04454 0.04485 0.04544 0.04587 0.04651 0.04829 0.04933 0.05018 0.05823 0.06077 0.06565 0.07764 0.08326 0.08522 0.09388 0.09505 0.10446 0.11054 0.11481 0.11835 0.11883 0.12183 0.12404 0.12437 0.13453 0.13879 0.13882 0.15635 0.15749 0.16324 0.16442 0.16468 0.17756 0.18439 0.18728 0.19592 0.19951 0.20635 0.21230 0.22100 0.22361 0.23763 0.23821 0.24375 0.25616 0.26622 0.27021 0.28096 0.28820 0.30579 0.31192 0.31513 0.31695 0.32014 0.32840 0.32939 0.33048 0.33219 0.33343 0.33542 0.33800 0.34143 0.34277 0.34364 0.35623 0.36160 0.36343 0.36787 0.37170 0.38550 0.40596 0.42704 0.42923 0.45275 0.46321 0.46391 0.46909 0.49866 0.56862 0.62232 0.72728 1.25046 Angle between quadratic step and forces= 83.41 degrees. 1 2 0.00017353 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.34680 3.32825 3.29843 3.27792 2.34080 2.75452 2.58993 1.90864 2.58421 2.49760 2.53392 2.76323 1.91303 2.17738 2.61036 2.84278 2.75994 2.90634 2.06606 2.06185 2.85073 2.79360 2.06676 2.58431 2.06570 2.06866 2.06609 2.87435 2.07078 2.07271 2.69639 2.04626 2.06402 2.06745 2.06695 2.57969 2.04513 2.04260 1.53778 1.59395 2.11873 2.02964 2.09511 1.95103 2.17536 2.02801 2.07266 2.01855 2.04402 2.22050 1.91446 2.04454 2.32287 1.96617 1.87261 1.92498 1.90357 1.92581 1.86715 1.93118 1.93981 1.87650 1.93295 1.93181 1.84927 2.00235 2.12121 2.15962 2.10944 2.13310 2.04065 2.09699 1.94035 2.24364 1.93287 1.95218 1.92533 1.87691 1.88982 1.88459 1.92703 1.90395 1.91162 1.92010 1.92303 1.87734 1.97190 2.14881 2.16247 1.91565 1.93779 1.93769 1.88681 1.88866 1.89581 1.96817 2.16206 2.15296 1.95040 2.08860 2.24416 3.12577 3.12409 0.02934 3.12306 -0.02739 3.11389 -3.07817 -0.00192 -0.00106 -3.13603 -2.71022 1.41781 -0.59871 0.73045 -1.42470 2.84196 -0.03217 3.10864 2.79932 -0.34305 0.00725 -3.11880 0.01725 -3.12402 0.07047 -3.07146 3.08176 -0.06017 -3.13353 -1.02150 1.02903 0.14145 2.25347 -1.97918 -0.02744 -3.11069 3.09678 0.01353 -1.44372 0.65144 2.67921 1.71547 -2.47255 -0.44479 -0.35793 2.78445 2.72192 -0.41888 1.03202 -1.06132 3.12392 -1.04520 -3.13854 1.04670 -3.09136 1.09848 -0.99947 1.38628 -1.67737 -2.73779 0.48174 -0.69210 2.52743 0.00434 3.14143 3.07367 -0.07243 3.14117 -1.05699 1.05391 1.03880 3.12382 -1.04847 -1.02816 1.05686 -3.11543 -0.00526 3.13466 3.14089 -0.00239 0.00369 3.13792 -3.13623 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00003 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0.00000 0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00004 -0.00003 0.00000 -0.00000 -0.00003 0.00018 0.00017 0.00018 0.00004 0.00002 0.00004 -0.00001 -0.00000 0.00014 0.00014 0.00000 0.00002 0.00001 0.00003 0.00019 0.00016 -0.00019 -0.00021 0.00017 0.00015 0.00016 0.00056 0.00053 0.00054 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00003 0.00002 0.00004 0.00005 0.00004 -0.00008 -0.00008 -0.00007 -0.00007 0.00007 0.00007 0.00007 0.00005 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00008 -0.00012 -0.00008 -0.00012 -0.00008 -0.00011 0.00000 0.00002 0.00004 0.00005 0.00001 0.00001 0.00000 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00002 3.34679 3.32826 3.29843 3.27792 2.34081 2.75453 2.58992 1.90864 2.58422 2.49760 2.53393 2.76324 1.91303 2.17738 2.61035 2.84277 2.75996 2.90634 2.06606 2.06185 2.85073 2.79360 2.06675 2.58431 2.06570 2.06866 2.06609 2.87435 2.07077 2.07271 2.69639 2.04626 2.06402 2.06745 2.06695 2.57969 2.04513 2.04260 1.53778 1.59396 2.11873 2.02965 2.09513 1.95103 2.17535 2.02798 2.07266 2.01854 2.04403 2.22049 1.91447 2.04453 2.32287 1.96619 1.87262 1.92497 1.90357 1.92580 1.86715 1.93120 1.93979 1.87649 1.93296 1.93180 1.84927 2.00235 2.12123 2.15961 2.10945 2.13308 2.04066 2.09699 1.94035 2.24364 1.93288 1.95218 1.92533 1.87690 1.88982 1.88459 1.92704 1.90393 1.91164 1.92009 1.92303 1.87735 1.97190 2.14881 2.16247 1.91566 1.93779 1.93769 1.88680 1.88867 1.89580 1.96817 2.16206 2.15295 1.95039 2.08861 2.24416 3.12578 3.12407 0.02936 3.12308 -0.02741 3.11385 -3.07820 -0.00192 -0.00106 -3.13606 -2.71004 1.41798 -0.59853 0.73049 -1.42468 2.84200 -0.03218 3.10864 2.79946 -0.34291 0.00725 -3.11878 0.01726 -3.12399 0.07066 -3.07130 3.08157 -0.06038 -3.13335 -1.02135 1.02919 0.14201 2.25401 -1.97863 -0.02745 -3.11071 3.09674 0.01349 -1.44371 0.65147 2.67922 1.71550 -2.47250 -0.44475 -0.35801 2.78436 2.72185 -0.41896 1.03209 -1.06125 3.12399 -1.04514 -3.13848 1.04676 -3.09130 1.09855 -0.99940 1.38620 -1.67749 -2.73787 0.48162 -0.69217 2.52732 0.00434 3.14144 3.07371 -0.07238 3.14119 -1.05698 1.05391 1.03884 3.12386 -1.04844 -1.02812 1.05690 -3.11540 -0.00526 3.13467 3.14087 -0.00239 0.00369 3.13795 -3.13625 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000947 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.594515e-10 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 11 11 14 15 15 15 16 16 16 17 17 18 18 18 19 19 21 9 12 14 21 13 11 13 25 8 12 12 16 29 20 9 10 13 15 22 23 14 20 24 17 26 27 28 18 30 31 19 32 33 34 35 21 36 37 1.771 1.7612 1.7455 1.7346 1.2387 1.4576 1.3705 1.01 1.3675 1.3217 1.3409 1.4622 1.0123 1.1522 1.3813 1.5043 1.4605 1.538 1.0933 1.0911 1.5085 1.4783 1.0937 1.3676 1.0931 1.0947 1.0933 1.521 1.0958 1.0968 1.4269 1.0828 1.0922 1.094 1.0938 1.3651 1.0822 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 11 11 13 8 12 12 16 5 5 9 1 1 8 8 8 8 15 15 22 4 4 4 14 14 20 1 1 5 3 3 4 2 2 11 10 10 10 26 26 27 6 6 6 18 18 30 14 14 19 16 16 16 33 33 34 17 17 21 2 2 19 1 2 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 12 21 13 25 25 12 16 29 29 9 10 10 8 13 13 15 22 23 22 23 23 14 20 24 20 24 24 5 6 6 4 9 9 11 17 17 26 27 28 27 28 28 18 30 31 30 31 31 19 32 32 33 34 35 34 35 35 21 36 36 19 37 37 88.1084 91.3268 121.3941 116.2898 120.0408 111.7855 124.6388 116.1966 118.7548 115.6543 117.1135 127.2252 109.6905 117.1436 133.0906 112.6534 107.2929 110.2932 109.0665 110.3407 106.9801 110.6485 111.1429 107.5156 110.7496 110.6843 105.9553 114.7265 121.5366 123.737 120.8618 122.2175 116.9207 120.1488 111.174 128.551 110.7453 111.8518 110.3135 107.539 108.2785 107.9791 110.4107 109.0883 109.5275 110.0137 110.1815 107.5639 112.9814 123.1179 123.9001 109.7589 111.0272 111.0214 108.106 108.2125 108.622 112.7676 123.8769 123.3554 111.7495 119.6682 128.581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 7 20 11 15 -1 179.0936 -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 12 12 9 9 21 21 14 14 13 13 13 25 25 25 11 11 25 25 12 12 8 8 16 16 29 29 12 12 12 29 29 29 5 5 10 10 5 5 5 9 9 9 1 1 8 8 8 8 8 22 22 22 23 23 23 4 4 20 20 24 24 2 2 11 11 6 6 6 30 30 30 31 31 31 14 14 32 32 17 17 36 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 9 9 12 12 14 14 21 21 11 11 11 11 11 11 13 13 13 13 8 8 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 8 13 5 6 11 17 19 37 14 20 24 14 20 24 3 9 3 9 9 10 1 6 1 5 1 5 18 30 31 18 30 31 1 13 1 13 15 22 23 15 22 23 3 4 3 4 26 27 28 26 27 28 26 27 28 2 17 2 17 2 17 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 2 37 2 1.6809 178.938 -1.5693 178.4129 -176.3662 -0.1102 -0.0606 -179.6812 -155.2842 81.2343 -34.3035 41.8519 -81.6295 162.8326 -1.8433 178.1122 160.389 -19.6555 0.4153 -178.6941 0.9883 -178.9934 4.0378 -175.9817 176.572 -3.4475 -179.5378 -58.5277 58.9592 8.1045 129.1145 -113.3985 -1.5721 -178.2291 177.4323 0.7753 -82.7191 37.3249 153.5072 98.2891 -141.6669 -25.4846 -20.5081 159.537 155.9545 -24.0003 59.1305 -60.8093 178.9874 -59.8853 -179.8251 59.9716 -177.1221 62.9381 -57.2652 79.4281 -96.1064 -156.8639 27.6016 -39.6542 144.8113 0.2488 179.9905 176.1084 -4.1499 179.976 -60.5611 60.3843 59.5187 178.9817 -60.0729 -58.9093 60.5537 -178.501 -0.3012 179.6026 179.9595 -0.1368 0.2113 179.7896 -179.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 595 A 574 A 574 912 595 84 84 1856.6426697266 37 37 37 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 -0.0368722508 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.077162 0.000000 3.011065 4.943947 0.000000 3.991511 3.433440 2.270341 0.000000 2.606940 6.935171 4.654048 4.392405 0.000000 2.714849 9.003467 5.661593 6.155584 2.348050 0.000000 6.177345 5.122291 3.958695 3.426980 7.312962 8.602371 0.000000 2.587143 5.608727 3.665819 3.067140 1.367506 3.508904 6.158865 0.000000 1.771048 5.424284 2.365681 2.413285 2.326761 3.776695 5.226812 1.381341 0.000000 4.067846 4.854333 4.471510 3.131260 2.451169 4.790864 6.361602 1.504332 2.585591 0.000000 5.206757 2.822629 2.771417 1.457629 5.841972 7.542423 2.630388 4.511555 3.777956 4.433741 0.000000 1.761235 7.677350 4.488556 4.827730 1.321675 1.340892 7.421127 2.226762 2.456143 3.613180 6.225033 0.000000 2.762211 4.480972 1.238700 1.370531 3.756730 5.163893 4.017420 2.607224 1.460500 3.291785 2.466649 3.875959 0.000000 6.413803 1.745455 4.183947 2.439505 6.560506 8.519403 3.471700 5.196125 4.802710 4.668155 1.508541 7.181096 3.697402 0.000000 4.911830 5.330405 5.332542 3.622545 3.233616 5.447178 6.321902 2.531912 3.503280 1.537971 4.810570 4.380032 4.094174 4.857169 0.000000 3.108999 9.972640 6.069558 6.994032 3.706566 1.462237 9.101188 4.699536 4.622128 6.090921 8.285936 2.482954 5.844583 9.416516 6.775128 0.000000 7.362013 2.577055 5.322995 3.402838 7.316916 9.336050 3.666052 5.991247 5.736613 5.306184 2.591775 8.017629 4.746604 1.367558 5.106211 10.290318 0.000000 4.617143 11.366570 7.589060 8.436539 4.785798 2.450103 10.551447 5.950152 6.053378 7.235181 9.760851 3.739491 7.329668 10.847243 7.825252 1.521038 11.681290 0.000000 8.443183 2.574343 6.482765 4.509658 8.093528 10.251211 5.059918 6.791054 6.737216 5.851462 3.796952 8.935684 5.854118 2.330213 5.621070 11.301636 1.426870 12.654481 0.000000 5.634783 4.060609 3.243780 2.421684 6.591361 8.062267 1.152222 5.351521 4.472062 5.453256 1.478310 6.810512 3.177100 2.457900 5.566370 8.668121 2.958910 10.141644 4.352006 0.000000 8.419402 1.734600 6.431681 4.603880 7.989549 10.186050 5.767766 6.690610 6.692121 5.686299 3.961352 8.867744 5.840828 2.489109 5.757524 11.254839 2.325318 12.604281 1.365115 4.878534 0.000000 4.603569 5.416110 5.292399 4.127734 2.562341 4.834393 7.427263 2.106214 3.347070 1.093311 5.381307 3.825665 4.187218 5.511091 2.158529 6.204704 6.156329 7.208172 6.529298 6.486861 6.208504 0.000000 4.435302 3.791321 4.102550 2.567572 3.322442 5.593460 5.890224 2.142896 2.759444 1.091085 3.681964 4.339484 2.984407 3.774342 2.173111 6.799315 4.529789 8.034106 5.019388 4.877639 4.726868 1.755716 0.000000 5.260565 2.937383 2.462308 2.068914 6.170623 7.726003 3.116361 4.878294 3.998272 4.943195 1.093680 6.432410 2.587318 2.153451 5.579972 8.358867 3.395009 9.860587 4.444497 2.066498 4.356994 5.796911 4.129394 0.000000 4.260772 3.644668 3.155094 1.010011 4.152043 6.093516 3.775610 2.847349 2.598891 2.619969 2.109249 4.781919 2.069888 2.616686 2.756402 7.071761 3.245385 8.441972 4.274087 2.881381 4.505356 3.679925 2.208552 2.950238 0.000000 4.995488 6.419374 5.965520 4.488875 3.020878 5.017797 7.057357 2.790856 3.896020 2.179739 5.752972 4.150714 4.751551 5.905035 1.093119 6.382869 6.116108 7.279643 6.649038 6.395565 6.829790 2.502349 3.080746 6.512347 3.652065 0.000000 4.833005 5.146193 4.939784 3.110773 3.687384 5.746102 5.389486 2.821077 3.401144 2.194763 4.204258 4.623251 3.732639 4.333664 1.094686 6.953718 4.469696 8.089552 5.178637 4.737534 5.535704 3.082483 2.556814 5.090968 2.145579 1.764784 0.000000 5.940790 5.166356 6.102319 4.186791 4.175751 6.430336 6.795565 3.472707 4.446671 2.174445 5.175505 5.388865 4.874157 4.895218 1.093326 7.794070 4.970926 8.800737 5.214668 6.004681 5.311815 2.496558 2.497742 5.972897 3.294763 1.771990 1.769904 0.000000 3.624811 9.419973 6.479135 6.741912 2.529741 1.012332 9.337908 3.861355 4.426005 4.927239 8.169267 2.005315 5.867636 9.025506 5.497699 2.141765 9.787336 2.542366 10.609439 8.760351 10.516854 4.782095 5.827276 8.406846 6.570760 4.929729 5.944674 6.399508 0.000000 2.972164 10.001015 5.833154 6.827988 4.055023 2.094504 8.565116 4.871608 4.585861 6.315288 8.056999 2.786971 5.680521 9.267036 6.860406 1.095811 10.086175 2.157602 11.189620 8.256628 11.258163 6.603126 6.992414 8.168039 6.918594 6.489212 6.868472 7.926341 2.888705 0.000000 3.045697 9.819878 5.787458 6.979187 4.030888 2.100802 9.131389 4.869726 4.630324 6.285113 8.196573 2.796964 5.732835 9.369409 7.172813 1.096832 10.354063 2.160492 11.358913 8.647997 11.214463 6.379058 6.860160 8.126410 7.198859 6.919769 7.363682 8.171975 2.819248 1.768969 0.000000 7.461148 3.623554 5.525545 3.670940 7.531649 9.442426 3.152612 6.255801 5.937751 5.696228 2.913092 8.158999 4.967545 2.158912 5.290004 10.347458 1.082835 11.725538 2.220811 2.751403 3.347224 6.630447 5.070552 3.830454 3.428404 6.203380 4.478560 5.242362 9.920585 10.039812 10.486377 0.000000 5.184424 12.110960 8.058720 9.120886 5.738794 3.393115 11.029328 6.823417 6.765815 8.171072 10.383116 4.596891 7.944436 11.550703 8.787159 2.151694 12.416639 1.092230 13.445222 10.684229 13.405825 8.193146 8.918341 10.419616 9.202221 8.276373 8.985201 9.787579 3.613799 2.484892 2.484042 12.433631 0.000000 5.086167 11.519628 8.013884 8.797077 4.897717 2.723752 11.168668 6.131561 6.386738 7.312948 10.147609 4.013108 7.711180 11.157606 8.001401 2.169029 12.029190 1.094048 12.915574 10.665995 12.765094 7.125278 8.113512 10.213814 8.794904 7.452935 8.400658 8.909499 2.525463 3.073013 2.514414 12.158960 1.769925 0.000000 5.040910 11.675048 8.044716 8.676460 4.920635 2.722168 10.706264 6.134697 6.354214 7.341457 10.033465 4.007808 7.670982 11.070891 7.724338 2.168754 11.798209 1.093781 12.766671 10.347915 12.804177 7.330781 8.227806 10.245334 8.566189 7.057117 7.970314 8.687082 2.609642 2.508098 3.075073 11.773932 1.770901 1.776945 0.000000 9.339443 3.619499 7.470418 5.444797 8.879093 11.057707 5.690877 7.617236 7.635939 6.610096 4.764134 9.763167 6.808345 3.351010 6.180420 12.140914 2.220069 13.462368 1.082234 5.134897 2.158560 7.260499 5.861062 5.463951 5.102933 7.145798 5.718364 5.664232 11.375372 12.006504 12.258034 2.634068 14.273318 13.736298 13.511959 0.000000 9.255752 2.456270 7.341019 5.559686 8.662644 10.902969 6.837133 7.410777 7.520511 6.300990 4.981581 9.605307 6.746085 3.541335 6.400730 12.015216 3.373965 13.330666 2.207314 5.946041 1.080895 6.673793 5.346015 5.288083 5.443772 7.449910 6.311713 5.827472 11.173171 12.087087 11.955187 4.355009 14.158984 13.422813 13.541771 2.634890 0.000000 C14H16N4OS2 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7611,-1.0435,-.3079;-4.0097,.6614,-1.4634;.0415,-2.1344,-1.0006;-1.1817,-.5456,.0643;2.6895,1.5293,.1062;4.8599,.6336,.0832;-2.691,-3.17,1.6701;1.3873,1.1284,-.0101;1.1939,-.2241,-.2138;.331,2.1961,.0754;-2.4378,-1.2613,-.122;3.5277,.5142,-.0116;.0011,-1.0417,-.4186;-3.6059,-.3083,-.0694;-.0263,2.5611,1.526;5.8092,-.4586,-.1263;-4.4098,-.0032,.9941;7.235,.0324,.0724;-5.366,1.0131,.6962;-2.593,-2.336,.8812;-5.2697,1.4693,-.5868;.7234,3.0827,-.4297;-.5629,1.8885,-.4695;-2.3907,-1.7614,-1.0935;-1.1764,.171,.7761;.8556,2.9187,2.0638;-.4224,1.7019,2.0766;-.7823,3.3508,1.5436;5.2171,1.5735,.2009;5.5885,-1.2659,.581;5.6858,-.8626,-1.1386;-4.3262,-.49,1.9577;7.9347,-.7913,-.086;7.4791,.8274,-.6384;7.3807,.4142,1.087;-6.0926,1.3847,1.407;-5.8633,2.2266,-1.0793; 0.5844988 0.1166435 0.1058831 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= 574 RedAO= T EigKep= 2.06D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 6.33D-07 NBFU= 573 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1634.06954114669 -1634.06954115 1 1.629314262489e+03 -7.555931161517e+03 2.435940472517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323901478 LenY= 11323546858 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11482 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= 740000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 2.97D+02 9.35D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 8.99D+01 1.02D+00. 111 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 1.62D+00 9.29D-02. 111 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 8.81D-03 7.01D-03. 111 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 2.69D-05 4.06D-04. 97 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 5.31D-08 1.66D-05. 47 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 7.91D-11 6.25D-07. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 1.15D-13 4.09D-08. 1 vectors produced by pass 8 Test12= 4.11D-14 1.00D-09 XBig12= 2.26D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 703 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.964 -8.723 314.263 -11.690 0.266 252.669 394.029 -6.156 380.742 -14.324 -0.832 312.970 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27151.800S 2023-01-24T19:24:18.000 -88.88853 -88.88452 -19.10557 -14.35618 -14.35084 -14.33001 -14.30943 -10.29694 -10.28269 -10.27698 -10.23014 -10.22731 -10.22375 -10.21311 -10.20818 -10.20507 -10.18870 -10.18450 -10.17627 -10.16522 -10.16239 -7.97464 -7.97065 -5.93750 -5.93378 -5.93378 -5.93068 -5.93022 -5.92585 -1.05690 -0.99676 -0.95765 -0.93267 -0.92560 -0.89456 -0.81684 -0.80036 -0.78960 -0.76336 -0.74855 -0.72489 -0.70793 -0.66026 -0.63645 -0.62161 -0.59894 -0.58630 -0.58231 -0.56668 -0.54712 -0.53519 -0.52536 -0.49031 -0.48725 -0.47944 -0.46138 -0.44975 -0.44276 -0.43866 -0.43093 -0.41993 -0.41504 -0.40699 -0.40032 -0.39877 -0.39188 -0.39056 -0.38640 -0.38365 -0.37417 -0.36360 -0.36142 -0.35633 -0.35317 -0.35170 -0.34390 -0.31246 -0.30277 -0.28917 -0.28305 -0.27513 -0.26732 -0.25039 -0.21695 -0.04958 -0.03993 -0.00881 -0.00366 0.00066 0.00605 0.01099 0.01446 0.01891 0.02008 0.02116 0.02530 0.02994 0.03327 0.03503 0.03948 0.03978 0.04423 0.04508 0.04968 0.05318 0.05775 0.06115 0.06649 0.07115 0.07182 0.07666 0.08007 0.08123 0.08326 0.08760 0.08946 0.09109 0.09301 0.09997 0.10213 0.11128 0.11240 0.11524 0.11833 0.11949 0.12107 0.12685 0.13112 0.13625 0.14076 0.14277 0.14449 0.14895 0.15218 0.15806 0.16072 0.16531 0.16710 0.16958 0.17083 0.17286 0.17612 0.18114 0.18498 0.18664 0.18815 0.19077 0.19585 0.19903 0.20140 0.20185 0.20219 0.20382 0.20759 0.21467 0.21641 0.21886 0.22488 0.22550 0.22866 0.23033 0.23212 0.23235 0.23373 0.23776 0.24025 0.24128 0.24305 0.24870 0.25153 0.25490 0.25633 0.25853 0.25936 0.26599 0.26837 0.27426 0.27657 0.28028 0.28143 0.28377 0.29228 0.29366 0.29551 0.30149 0.30491 0.30548 0.31092 0.31485 0.31981 0.32535 0.32912 0.33211 0.33685 0.34488 0.34767 0.35115 0.35428 0.35898 0.36882 0.37532 0.37858 0.38126 0.38858 0.39918 0.40182 0.40530 0.40713 0.41583 0.41869 0.42176 0.42972 0.44212 0.44772 0.45524 0.46609 0.47644 0.48550 0.49495 0.49678 0.50306 0.51320 0.52394 0.52550 0.53538 0.55220 0.55919 0.56204 0.56564 0.57018 0.57956 0.58437 0.58918 0.59698 0.60268 0.60971 0.61446 0.61974 0.62635 0.62898 0.63364 0.64157 0.65271 0.65922 0.66228 0.66261 0.67219 0.67754 0.67929 0.68535 0.68729 0.69361 0.69543 0.70376 0.70840 0.71409 0.71993 0.72294 0.72759 0.73305 0.73846 0.75117 0.75339 0.75952 0.76405 0.76955 0.77420 0.77605 0.77831 0.78992 0.79732 0.80386 0.81047 0.82175 0.82540 0.83667 0.83848 0.84691 0.85928 0.86422 0.86645 0.87319 0.87630 0.88236 0.89265 0.89384 0.90387 0.91402 0.91650 0.92688 0.93308 0.93860 0.94116 0.94840 0.95356 0.96235 0.96937 0.97251 0.97802 0.98340 1.00637 1.01487 1.01867 1.02152 1.02590 1.03927 1.05483 1.06061 1.06961 1.08534 1.08691 1.09949 1.10230 1.12432 1.13356 1.14970 1.16095 1.18097 1.19642 1.20250 1.21240 1.22616 1.24630 1.24874 1.25582 1.27095 1.27774 1.29164 1.30558 1.31158 1.33005 1.33780 1.35051 1.36288 1.37735 1.39352 1.40056 1.41300 1.43673 1.45315 1.46074 1.47679 1.47924 1.48565 1.50929 1.52640 1.53103 1.53500 1.54157 1.55101 1.55776 1.56418 1.56775 1.57115 1.57554 1.58472 1.58734 1.59796 1.60607 1.61709 1.62810 1.64168 1.64661 1.65101 1.65752 1.66529 1.66904 1.67604 1.69569 1.69750 1.70491 1.71249 1.72626 1.73681 1.74812 1.75604 1.75974 1.76708 1.76994 1.77904 1.78766 1.79778 1.80592 1.81263 1.83104 1.83499 1.83766 1.84589 1.87474 1.88534 1.90022 1.90940 1.91447 1.92319 1.93204 1.94004 1.95224 1.96291 1.97084 1.98964 2.00477 2.02839 2.03332 2.04752 2.05727 2.07519 2.08205 2.08487 2.09516 2.10014 2.11211 2.11990 2.12248 2.12545 2.13802 2.14975 2.16475 2.17704 2.20471 2.21456 2.22004 2.22998 2.23997 2.24272 2.26048 2.27286 2.32425 2.33715 2.36069 2.37914 2.38950 2.40405 2.41652 2.43136 2.43775 2.44410 2.45999 2.48070 2.48729 2.49431 2.50897 2.51670 2.53720 2.54504 2.56182 2.58652 2.59944 2.60991 2.61716 2.62325 2.63518 2.63775 2.64428 2.64895 2.66461 2.67823 2.69938 2.70616 2.71212 2.71784 2.72639 2.72974 2.74709 2.75997 2.76242 2.78394 2.78499 2.79840 2.80507 2.81834 2.83060 2.84911 2.85913 2.86268 2.87024 2.87229 2.89200 2.90732 2.91570 2.92040 2.94283 2.94584 2.96936 2.98041 2.99271 3.00504 3.01819 3.03597 3.06127 3.09242 3.11197 3.13337 3.13869 3.15937 3.17092 3.23018 3.24612 3.25551 3.27386 3.27952 3.30233 3.31956 3.33176 3.35000 3.36383 3.37248 3.40460 3.52460 3.54106 3.57581 3.64313 3.66007 3.73367 3.74007 3.76366 3.80685 3.81774 3.82045 3.82853 3.85775 3.86975 3.93887 3.95032 3.96525 3.98781 4.01589 4.02872 4.04455 4.07281 4.19184 4.19454 4.22655 4.36115 4.41439 4.48235 4.60755 4.78324 4.83644 4.86166 4.99050 5.08989 5.19153 5.27435 5.77691 7.98079 8.00570 17.30666 17.30947 17.47491 17.51772 17.53007 17.55035 23.60150 23.67541 23.78765 23.81460 23.81913 23.86181 23.88423 23.90540 23.97342 23.99456 24.07630 24.11545 24.15479 24.31727 35.57213 35.60358 35.69967 35.87380 50.01998 189.14855 189.18095 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 S S 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 -0.365239 0.040986 -0.442163 0.164744 -0.038402 -0.181020 -0.353179 -1.270773 1.647777 -0.620484 -0.336382 0.230229 -0.117697 0.702986 -0.506358 -0.102025 -0.250942 -0.595569 -0.455615 -0.086485 -0.223112 0.176645 0.179678 0.255476 0.321316 0.164214 0.145659 0.159962 0.343812 0.181675 0.185937 0.177072 0.169958 0.157246 0.157863 0.171611 0.210599 -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 S S O N N N N C C C C C C C C C C C C C C -0.365239 0.040986 -0.442163 0.486060 -0.038402 0.162792 -0.353179 -1.270773 1.647777 -0.264161 -0.080906 0.230229 -0.117697 0.702986 -0.036523 0.265587 -0.073870 -0.110502 -0.284005 -0.086485 -0.012512 0.00000 1.24197765e+00 3.07109955e+00 1.17655034e-01 3.88963873e+02 -8.72275844e+00 3.14263398e+02 -1.16897169e+01 2.66371163e-01 2.52669127e+02 -3.2994 -0.0008 0.0013 0.0016 4.7175 14.8809 18.9051 20.7939 29.9261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3645 20.3476 28.9751 35.3809 42.0926 68.3733 70.3575 86.9361 111.1199 114.6257 129.3679 146.2148 163.5499 211.2478 221.8108 238.3650 250.4238 268.4057 280.9991 308.5573 313.9167 337.7901 341.0649 349.6204 375.0078 420.1276 450.6909 500.5211 516.3573 520.5948 577.4318 585.6535 606.3835 614.1920 637.8395 672.1783 693.0902 713.3951 722.7221 738.1481 752.2456 774.4726 819.7595 837.0107 847.5691 855.1522 882.2409 916.0398 927.0906 928.7014 953.5568 1011.4658 1058.3038 1063.5851 1068.0501 1078.8051 1099.7226 1101.6586 1138.3849 1149.7742 1163.2129 1176.8967 1260.2495 1271.2063 1279.7652 1301.7060 1316.9455 1328.6972 1345.5696 1362.7885 1365.2468 1374.0005 1387.5980 1409.1113 1418.7443 1451.8524 1473.6263 1477.6650 1482.5921 1486.8745 1488.0747 1501.3482 1514.5637 1519.9176 1535.8658 1578.2714 1578.9542 1624.2064 2348.9786 3007.8275 3022.3836 3029.6644 3037.8213 3052.4583 3066.5742 3080.4043 3094.7057 3095.2743 3108.5051 3108.7021 3197.6976 3210.1952 3239.3238 3581.6329 3628.8415 5.9189 5.5826 3.8504 2.7605 4.5711 4.5891 6.1656 5.3408 4.5126 6.0306 5.1765 4.6346 4.2424 2.5929 4.8167 2.1338 3.5898 2.1922 1.8630 4.2778 7.1899 5.2091 1.6308 1.5621 3.6442 7.2897 7.6705 2.4927 3.6319 2.1696 3.4033 5.4117 9.7353 8.8633 5.1996 4.7722 7.5327 1.1653 6.0418 7.5228 7.9220 6.0755 1.2375 1.0995 4.6225 1.3425 5.0660 2.8215 2.2179 2.2548 1.9595 3.5615 3.6532 1.6785 2.6607 1.7856 1.3511 1.9833 2.3489 3.5293 1.5280 2.7685 1.5789 1.4615 1.7924 3.6748 1.1068 2.0629 1.6604 1.4106 2.6812 1.4426 1.9993 1.2565 1.2724 1.4772 6.0928 1.0503 1.0360 1.0889 1.0652 1.2362 1.1063 1.5593 5.0635 4.6840 5.2858 6.8453 12.6749 1.0588 1.0362 1.0363 1.1046 1.0655 1.0828 1.0973 1.1034 1.1040 1.1013 1.1016 1.0908 1.0952 1.0993 1.0775 1.0779 0.0012 0.0014 0.0019 0.0020 0.0048 0.0126 0.0180 0.0238 0.0328 0.0467 0.0510 0.0584 0.0669 0.0682 0.1396 0.0714 0.1326 0.0931 0.0867 0.2400 0.4174 0.3502 0.1118 0.1125 0.3019 0.7581 0.9180 0.3679 0.5705 0.3464 0.6686 1.0936 2.1091 1.9700 1.2464 1.2704 2.1320 0.3494 1.8593 2.4150 2.6412 2.1471 0.4900 0.4538 1.9565 0.5784 2.3232 1.3950 1.1232 1.1458 1.0497 2.1468 2.4107 1.1187 1.7882 1.2244 0.9627 1.4182 1.7935 2.7489 1.2181 2.2593 1.4774 1.3915 1.7296 3.6687 1.1309 2.1458 1.7713 1.5435 2.9444 1.6046 2.2681 1.4699 1.5089 1.8346 7.7954 1.3512 1.3417 1.4184 1.3897 1.6417 1.4952 2.1223 7.0373 6.8743 7.7642 10.6396 41.2052 5.6437 5.5770 5.6044 6.0058 5.8495 5.9996 6.1347 6.2259 6.2320 6.2699 6.2725 6.5716 6.6498 6.7965 8.1438 8.3632 1.8749 0.6778 1.7912 3.0385 11.2507 7.4346 2.8554 1.8012 6.3603 3.7537 3.8241 1.7221 0.3990 1.6407 2.4862 17.1202 34.2244 5.7580 7.3518 0.6048 16.2779 5.3126 44.3322 69.4886 14.8761 1.5619 31.0566 67.0428 12.9496 101.7417 1.3986 2.0187 37.1009 13.4123 37.1326 19.1839 30.7041 140.7997 3.1828 5.9027 12.4636 21.6460 1.1424 3.9856 42.8709 17.2500 0.8674 18.4284 16.6692 14.5614 8.0792 6.7984 19.3212 22.7193 21.1117 40.0207 17.3713 69.1310 10.2797 218.0094 9.0404 19.0359 190.0116 11.7232 324.1410 51.7483 18.6944 434.8986 14.4761 95.7639 452.2211 20.4146 2.2562 10.9255 54.8043 64.4948 18.4038 9.4274 13.5694 108.4084 7.9684 322.8553 139.5959 466.4188 373.9316 708.2876 11.8645 844.8092 24.5036 36.1186 34.5668 30.7837 23.0127 17.7166 8.1499 39.0619 33.2784 50.0561 48.8033 30.2479 3.0155 1.2087 3.7457 201.3149 111.1516 -0.01 -0.00 0.00 0.13 0.16 0.08 -0.01 0.00 0.05 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Gaussian 16 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H16N4OS2)] 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 0 304.3059999999998 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oldchk=/home/apulgar/almacen/pesticidas/B/ethaboxam/gaussian/octanol/CONF235/op #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 ethaboxam CONF235 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 32 32 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 31.9720718 31.9720718 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 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 13.6000000 13.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 595 A 574 A 574 912 595 84 84 1856.6426697266 37 37 37 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 -0.0368722508 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.077162 0.000000 3.011065 4.943947 0.000000 3.991511 3.433440 2.270341 0.000000 2.606940 6.935171 4.654048 4.392405 0.000000 2.714849 9.003467 5.661593 6.155584 2.348050 0.000000 6.177345 5.122291 3.958695 3.426980 7.312962 8.602371 0.000000 2.587143 5.608727 3.665819 3.067140 1.367506 3.508904 6.158865 0.000000 1.771048 5.424284 2.365681 2.413285 2.326761 3.776695 5.226812 1.381341 0.000000 4.067846 4.854333 4.471510 3.131260 2.451169 4.790864 6.361602 1.504332 2.585591 0.000000 5.206757 2.822629 2.771417 1.457629 5.841972 7.542423 2.630388 4.511555 3.777956 4.433741 0.000000 1.761235 7.677350 4.488556 4.827730 1.321675 1.340892 7.421127 2.226762 2.456143 3.613180 6.225033 0.000000 2.762211 4.480972 1.238700 1.370531 3.756730 5.163893 4.017420 2.607224 1.460500 3.291785 2.466649 3.875959 0.000000 6.413803 1.745455 4.183947 2.439505 6.560506 8.519403 3.471700 5.196125 4.802710 4.668155 1.508541 7.181096 3.697402 0.000000 4.911830 5.330405 5.332542 3.622545 3.233616 5.447178 6.321902 2.531912 3.503280 1.537971 4.810570 4.380032 4.094174 4.857169 0.000000 3.108999 9.972640 6.069558 6.994032 3.706566 1.462237 9.101188 4.699536 4.622128 6.090921 8.285936 2.482954 5.844583 9.416516 6.775128 0.000000 7.362013 2.577055 5.322995 3.402838 7.316916 9.336050 3.666052 5.991247 5.736613 5.306184 2.591775 8.017629 4.746604 1.367558 5.106211 10.290318 0.000000 4.617143 11.366570 7.589060 8.436539 4.785798 2.450103 10.551447 5.950152 6.053378 7.235181 9.760851 3.739491 7.329668 10.847243 7.825252 1.521038 11.681290 0.000000 8.443183 2.574343 6.482765 4.509658 8.093528 10.251211 5.059918 6.791054 6.737216 5.851462 3.796952 8.935684 5.854118 2.330213 5.621070 11.301636 1.426870 12.654481 0.000000 5.634783 4.060609 3.243780 2.421684 6.591361 8.062267 1.152222 5.351521 4.472062 5.453256 1.478310 6.810512 3.177100 2.457900 5.566370 8.668121 2.958910 10.141644 4.352006 0.000000 8.419402 1.734600 6.431681 4.603880 7.989549 10.186050 5.767766 6.690610 6.692121 5.686299 3.961352 8.867744 5.840828 2.489109 5.757524 11.254839 2.325318 12.604281 1.365115 4.878534 0.000000 4.603569 5.416110 5.292399 4.127734 2.562341 4.834393 7.427263 2.106214 3.347070 1.093311 5.381307 3.825665 4.187218 5.511091 2.158529 6.204704 6.156329 7.208172 6.529298 6.486861 6.208504 0.000000 4.435302 3.791321 4.102550 2.567572 3.322442 5.593460 5.890224 2.142896 2.759444 1.091085 3.681964 4.339484 2.984407 3.774342 2.173111 6.799315 4.529789 8.034106 5.019388 4.877639 4.726868 1.755716 0.000000 5.260565 2.937383 2.462308 2.068914 6.170623 7.726003 3.116361 4.878294 3.998272 4.943195 1.093680 6.432410 2.587318 2.153451 5.579972 8.358867 3.395009 9.860587 4.444497 2.066498 4.356994 5.796911 4.129394 0.000000 4.260772 3.644668 3.155094 1.010011 4.152043 6.093516 3.775610 2.847349 2.598891 2.619969 2.109249 4.781919 2.069888 2.616686 2.756402 7.071761 3.245385 8.441972 4.274087 2.881381 4.505356 3.679925 2.208552 2.950238 0.000000 4.995488 6.419374 5.965520 4.488875 3.020878 5.017797 7.057357 2.790856 3.896020 2.179739 5.752972 4.150714 4.751551 5.905035 1.093119 6.382869 6.116108 7.279643 6.649038 6.395565 6.829790 2.502349 3.080746 6.512347 3.652065 0.000000 4.833005 5.146193 4.939784 3.110773 3.687384 5.746102 5.389486 2.821077 3.401144 2.194763 4.204258 4.623251 3.732639 4.333664 1.094686 6.953718 4.469696 8.089552 5.178637 4.737534 5.535704 3.082483 2.556814 5.090968 2.145579 1.764784 0.000000 5.940790 5.166356 6.102319 4.186791 4.175751 6.430336 6.795565 3.472707 4.446671 2.174445 5.175505 5.388865 4.874157 4.895218 1.093326 7.794070 4.970926 8.800737 5.214668 6.004681 5.311815 2.496558 2.497742 5.972897 3.294763 1.771990 1.769904 0.000000 3.624811 9.419973 6.479135 6.741912 2.529741 1.012332 9.337908 3.861355 4.426005 4.927239 8.169267 2.005315 5.867636 9.025506 5.497699 2.141765 9.787336 2.542366 10.609439 8.760351 10.516854 4.782095 5.827276 8.406846 6.570760 4.929729 5.944674 6.399508 0.000000 2.972164 10.001015 5.833154 6.827988 4.055023 2.094504 8.565116 4.871608 4.585861 6.315288 8.056999 2.786971 5.680521 9.267036 6.860406 1.095811 10.086175 2.157602 11.189620 8.256628 11.258163 6.603126 6.992414 8.168039 6.918594 6.489212 6.868472 7.926341 2.888705 0.000000 3.045697 9.819878 5.787458 6.979187 4.030888 2.100802 9.131389 4.869726 4.630324 6.285113 8.196573 2.796964 5.732835 9.369409 7.172813 1.096832 10.354063 2.160492 11.358913 8.647997 11.214463 6.379058 6.860160 8.126410 7.198859 6.919769 7.363682 8.171975 2.819248 1.768969 0.000000 7.461148 3.623554 5.525545 3.670940 7.531649 9.442426 3.152612 6.255801 5.937751 5.696228 2.913092 8.158999 4.967545 2.158912 5.290004 10.347458 1.082835 11.725538 2.220811 2.751403 3.347224 6.630447 5.070552 3.830454 3.428404 6.203380 4.478560 5.242362 9.920585 10.039812 10.486377 0.000000 5.184424 12.110960 8.058720 9.120886 5.738794 3.393115 11.029328 6.823417 6.765815 8.171072 10.383116 4.596891 7.944436 11.550703 8.787159 2.151694 12.416639 1.092230 13.445222 10.684229 13.405825 8.193146 8.918341 10.419616 9.202221 8.276373 8.985201 9.787579 3.613799 2.484892 2.484042 12.433631 0.000000 5.086167 11.519628 8.013884 8.797077 4.897717 2.723752 11.168668 6.131561 6.386738 7.312948 10.147609 4.013108 7.711180 11.157606 8.001401 2.169029 12.029190 1.094048 12.915574 10.665995 12.765094 7.125278 8.113512 10.213814 8.794904 7.452935 8.400658 8.909499 2.525463 3.073013 2.514414 12.158960 1.769925 0.000000 5.040910 11.675048 8.044716 8.676460 4.920635 2.722168 10.706264 6.134697 6.354214 7.341457 10.033465 4.007808 7.670982 11.070891 7.724338 2.168754 11.798209 1.093781 12.766671 10.347915 12.804177 7.330781 8.227806 10.245334 8.566189 7.057117 7.970314 8.687082 2.609642 2.508098 3.075073 11.773932 1.770901 1.776945 0.000000 9.339443 3.619499 7.470418 5.444797 8.879093 11.057707 5.690877 7.617236 7.635939 6.610096 4.764134 9.763167 6.808345 3.351010 6.180420 12.140914 2.220069 13.462368 1.082234 5.134897 2.158560 7.260499 5.861062 5.463951 5.102933 7.145798 5.718364 5.664232 11.375372 12.006504 12.258034 2.634068 14.273318 13.736298 13.511959 0.000000 9.255752 2.456270 7.341019 5.559686 8.662644 10.902969 6.837133 7.410777 7.520511 6.300990 4.981581 9.605307 6.746085 3.541335 6.400730 12.015216 3.373965 13.330666 2.207314 5.946041 1.080895 6.673793 5.346015 5.288083 5.443772 7.449910 6.311713 5.827472 11.173171 12.087087 11.955187 4.355009 14.158984 13.422813 13.541771 2.634890 0.000000 C14H16N4OS2 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7611,-1.0435,-.3079;-4.0097,.6614,-1.4634;.0415,-2.1344,-1.0006;-1.1817,-.5456,.0643;2.6895,1.5293,.1062;4.8599,.6336,.0832;-2.691,-3.17,1.6701;1.3873,1.1284,-.0101;1.1939,-.2241,-.2138;.331,2.1961,.0754;-2.4378,-1.2613,-.122;3.5277,.5142,-.0116;.0011,-1.0417,-.4186;-3.6059,-.3083,-.0694;-.0263,2.5611,1.526;5.8092,-.4586,-.1263;-4.4098,-.0032,.9941;7.235,.0324,.0724;-5.366,1.0131,.6962;-2.593,-2.336,.8812;-5.2697,1.4693,-.5868;.7234,3.0827,-.4297;-.5629,1.8885,-.4695;-2.3907,-1.7614,-1.0935;-1.1764,.171,.7761;.8556,2.9187,2.0638;-.4224,1.7019,2.0766;-.7823,3.3508,1.5436;5.2171,1.5735,.2009;5.5885,-1.2659,.581;5.6858,-.8626,-1.1386;-4.3262,-.49,1.9577;7.9347,-.7913,-.086;7.4791,.8274,-.6384;7.3807,.4142,1.087;-6.0926,1.3847,1.407;-5.8633,2.2266,-1.0793; 0.5844988 0.1166435 0.1058831 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= 574 RedAO= T EigKep= 2.06D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 6.33D-07 NBFU= 573 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1634.06954114668 -1634.06954115 1 1.629314262625e+03 -7.555931160713e+03 2.435940471577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323901478 LenY= 11323546858 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. PT354.900S 2023-01-24T19:25:11.000 -88.88853 -88.88451 -19.10557 -14.35618 -14.35084 -14.33001 -14.30943 -10.29694 -10.28269 -10.27698 -10.23014 -10.22731 -10.22375 -10.21311 -10.20818 -10.20507 -10.18870 -10.18450 -10.17627 -10.16522 -10.16239 -7.97464 -7.97065 -5.93750 -5.93378 -5.93378 -5.93068 -5.93022 -5.92585 -1.05690 -0.99677 -0.95765 -0.93267 -0.92560 -0.89456 -0.81684 -0.80036 -0.78960 -0.76336 -0.74855 -0.72489 -0.70793 -0.66026 -0.63645 -0.62161 -0.59894 -0.58630 -0.58231 -0.56668 -0.54712 -0.53519 -0.52536 -0.49031 -0.48725 -0.47944 -0.46138 -0.44975 -0.44276 -0.43866 -0.43093 -0.41993 -0.41504 -0.40699 -0.40032 -0.39877 -0.39188 -0.39056 -0.38640 -0.38365 -0.37417 -0.36360 -0.36142 -0.35633 -0.35317 -0.35170 -0.34390 -0.31246 -0.30277 -0.28917 -0.28305 -0.27513 -0.26732 -0.25039 -0.21695 -0.04958 -0.03993 -0.00881 -0.00366 0.00066 0.00605 0.01099 0.01446 0.01891 0.02008 0.02116 0.02530 0.02994 0.03327 0.03503 0.03948 0.03978 0.04423 0.04508 0.04968 0.05318 0.05775 0.06115 0.06649 0.07115 0.07182 0.07666 0.08007 0.08123 0.08326 0.08760 0.08946 0.09109 0.09301 0.09997 0.10213 0.11128 0.11240 0.11524 0.11833 0.11949 0.12107 0.12685 0.13112 0.13625 0.14076 0.14277 0.14449 0.14895 0.15218 0.15806 0.16072 0.16531 0.16710 0.16958 0.17083 0.17286 0.17612 0.18114 0.18498 0.18664 0.18815 0.19077 0.19585 0.19903 0.20140 0.20185 0.20219 0.20382 0.20759 0.21467 0.21641 0.21886 0.22488 0.22550 0.22866 0.23033 0.23212 0.23235 0.23373 0.23776 0.24025 0.24128 0.24305 0.24870 0.25153 0.25490 0.25633 0.25853 0.25936 0.26599 0.26837 0.27426 0.27657 0.28028 0.28143 0.28377 0.29228 0.29366 0.29551 0.30149 0.30491 0.30548 0.31092 0.31485 0.31981 0.32535 0.32912 0.33211 0.33685 0.34488 0.34767 0.35115 0.35428 0.35898 0.36882 0.37532 0.37858 0.38126 0.38858 0.39918 0.40182 0.40530 0.40713 0.41583 0.41869 0.42176 0.42972 0.44212 0.44772 0.45524 0.46609 0.47644 0.48550 0.49495 0.49678 0.50306 0.51320 0.52394 0.52550 0.53538 0.55220 0.55919 0.56204 0.56564 0.57018 0.57956 0.58437 0.58918 0.59698 0.60268 0.60971 0.61446 0.61974 0.62635 0.62898 0.63364 0.64157 0.65271 0.65922 0.66228 0.66261 0.67219 0.67754 0.67929 0.68535 0.68729 0.69361 0.69543 0.70376 0.70840 0.71409 0.71993 0.72294 0.72759 0.73305 0.73846 0.75117 0.75339 0.75952 0.76405 0.76955 0.77420 0.77605 0.77831 0.78992 0.79732 0.80386 0.81047 0.82175 0.82540 0.83667 0.83848 0.84691 0.85928 0.86422 0.86645 0.87319 0.87630 0.88236 0.89265 0.89384 0.90387 0.91402 0.91650 0.92688 0.93308 0.93860 0.94116 0.94840 0.95356 0.96235 0.96937 0.97251 0.97802 0.98340 1.00637 1.01487 1.01867 1.02152 1.02590 1.03927 1.05483 1.06061 1.06961 1.08534 1.08691 1.09949 1.10230 1.12432 1.13356 1.14970 1.16095 1.18097 1.19642 1.20250 1.21240 1.22616 1.24630 1.24874 1.25582 1.27095 1.27774 1.29164 1.30558 1.31158 1.33005 1.33780 1.35051 1.36288 1.37735 1.39352 1.40056 1.41300 1.43673 1.45315 1.46074 1.47679 1.47924 1.48565 1.50929 1.52640 1.53103 1.53500 1.54157 1.55101 1.55776 1.56418 1.56775 1.57115 1.57554 1.58472 1.58734 1.59796 1.60607 1.61709 1.62810 1.64168 1.64661 1.65101 1.65752 1.66529 1.66904 1.67604 1.69569 1.69750 1.70491 1.71249 1.72626 1.73681 1.74812 1.75604 1.75974 1.76708 1.76994 1.77904 1.78766 1.79778 1.80592 1.81263 1.83104 1.83499 1.83766 1.84589 1.87474 1.88534 1.90022 1.90940 1.91447 1.92319 1.93204 1.94004 1.95224 1.96291 1.97084 1.98964 2.00477 2.02839 2.03332 2.04752 2.05727 2.07519 2.08205 2.08487 2.09516 2.10014 2.11211 2.11990 2.12248 2.12545 2.13802 2.14975 2.16475 2.17704 2.20471 2.21456 2.22004 2.22998 2.23997 2.24272 2.26048 2.27286 2.32425 2.33715 2.36069 2.37914 2.38950 2.40405 2.41652 2.43136 2.43775 2.44410 2.45999 2.48070 2.48729 2.49431 2.50897 2.51670 2.53720 2.54504 2.56182 2.58652 2.59944 2.60991 2.61716 2.62325 2.63518 2.63775 2.64428 2.64895 2.66461 2.67823 2.69938 2.70616 2.71212 2.71784 2.72639 2.72974 2.74709 2.75997 2.76242 2.78394 2.78499 2.79840 2.80507 2.81834 2.83060 2.84911 2.85913 2.86268 2.87024 2.87229 2.89200 2.90732 2.91570 2.92040 2.94283 2.94584 2.96936 2.98041 2.99271 3.00504 3.01819 3.03597 3.06127 3.09242 3.11197 3.13337 3.13869 3.15937 3.17092 3.23018 3.24612 3.25551 3.27386 3.27952 3.30233 3.31956 3.33176 3.35000 3.36383 3.37248 3.40460 3.52460 3.54106 3.57581 3.64313 3.66007 3.73367 3.74007 3.76366 3.80685 3.81774 3.82045 3.82853 3.85775 3.86975 3.93887 3.95032 3.96525 3.98781 4.01589 4.02872 4.04455 4.07281 4.19184 4.19454 4.22655 4.36115 4.41439 4.48235 4.60755 4.78324 4.83644 4.86166 4.99050 5.08989 5.19153 5.27435 5.77691 7.98079 8.00570 17.30666 17.30947 17.47491 17.51772 17.53007 17.55035 23.60150 23.67541 23.78765 23.81460 23.81913 23.86181 23.88423 23.90540 23.97342 23.99456 24.07630 24.11545 24.15479 24.31727 35.57213 35.60358 35.69967 35.87380 50.01998 189.14855 189.18095 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 S S 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 -0.365239 0.040986 -0.442162 0.164744 -0.038402 -0.181020 -0.353179 -1.270774 1.647777 -0.620484 -0.336382 0.230229 -0.117697 0.702986 -0.506357 -0.102025 -0.250941 -0.595569 -0.455614 -0.086484 -0.223112 0.176645 0.179678 0.255476 0.321316 0.164214 0.145659 0.159962 0.343812 0.181675 0.185937 0.177072 0.169958 0.157246 0.157863 0.171610 0.210599 -0.00000 3.1568 7.8060 0.2991 8.4254 -83.6514 -160.9983 -143.8131 -17.5313 3.6292 4.7792 45.8362 -31.5107 -14.3255 -17.5313 3.6292 4.7792 242.8070 88.3507 -8.8537 31.4741 74.4517 -8.5369 1.7434 26.8851 -30.2026 -22.0055 -8761.3374 -2167.1005 -755.9564 -407.0838 -43.7095 -205.5127 99.5760 23.3059 37.4588 -2145.5595 -1947.5872 -516.1511 48.7512 129.1177 -69.4713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-24T00:00:00.000 0 Wavefunction ethaboxamCONF235 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1634.0695411 RMSD=6.896e-09 Dipole=-1.4231836,2.0938231,-2.1397302 Quadrupole=32.4572617,-21.1748946,-11.2823671,9.3533917,-12.9010889,5.7529777 PG=C01 [X(C14H16N4O1S2)] 0 -2.7139331186 -0.3458674772 1.2626130224 0 4.0346108958 1.3741811607 0.0037227865 0 0.1260164984 -0.718899993 2.1910757299 0 1.1243098009 -0.4398236605 0.1711809562 0 -2.8397075888 1.1328914848 -0.8806526894 0 -4.9374090271 0.6233686531 0.0431290369 0 2.5883388287 -3.478184172 0.7787776582 0 -1.5117126699 0.8830241562 -0.6707258608 0 -1.2180680528 0.0856500612 0.4183428666 0 -0.5359195117 1.5145461258 -1.6257241951 0 2.4328394918 -0.8550340792 0.661112589 0 -3.598486735 0.5515539088 0.0321049828 0 0.035684507 -0.3840251207 1.0019259968 0 3.5299785178 -0.2839583516 -0.2025151935 0 -0.3697230101 0.7062103809 -2.9235408518 0 -5.791405324 0.0596275772 1.0876503695 0 4.1870644188 -0.8740375576 -1.2466697997 0 -7.2566780925 0.3176852794 0.7715199612 0 5.110623409 0.0025789857 -1.8905177969 0 2.5336194232 -2.3283055627 0.7297847035 0 5.136379535 1.2470382991 -1.3299858316 0 -0.9184052869 2.5090020537 -1.8708595983 0 0.4310329776 1.6557691539 -1.1404143368 0 2.5269332129 -0.4989296636 1.6909049162 0 0.9956405016 -0.4567761076 -0.8304572857 0 -1.3269404847 0.6042637182 -3.4414707955 0 0.0095345801 -0.3022219174 -2.7297246973 0 0.3321236715 1.2073442794 -3.5955814881 0 -5.3596787933 1.2042958805 -0.6703323881 0 -5.6071534464 -1.0182756476 1.1582045549 0 -5.5290727531 0.5043017957 2.0553731409 0 4.0214568576 -1.9017120324 -1.5449845727 0 -7.8844839596 -0.1077827865 1.557524913 0 -7.4630248526 1.3906109866 0.7150146455 0 -7.5399904744 -0.1430163193 -0.1791881746 0 5.7278686648 -0.2838892437 -2.7320495751 0 5.7377658436 2.100301643 -1.6103627545 Gaussian 16 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H16N4OS2)] 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7139,-.3459,1.2626;4.0346,1.3742,.0037;.126,-.7189,2.1911;1.1243,-.4398,.1712;-2.8397,1.1329,-.8807;-4.9374,.6234,.0431;2.5883,-3.4782,.7788;-1.5117,.883,-.6707;-1.2181,.0857,.4183;-.5359,1.5145,-1.6257;2.4328,-.855,.6611;-3.5985,.5516,.0321;.0357,-.384,1.0019;3.53,-.284,-.2025;-.3697,.7062,-2.9235;-5.7914,.0596,1.0877;4.1871,-.874,-1.2467;-7.2567,.3177,.7715;5.1106,.0026,-1.8905;2.5336,-2.3283,.7298;5.1364,1.247,-1.33;-.9184,2.509,-1.8709;.431,1.6558,-1.1404;2.5269,-.4989,1.6909;.9956,-.4568,-.8305;-1.3269,.6043,-3.4415;.0095,-.3022,-2.7297;.3321,1.2073,-3.5956;-5.3597,1.2043,-.6703;-5.6072,-1.0183,1.1582;-5.5291,.5043,2.0554;4.0215,-1.9017,-1.545;-7.8845,-.1078,1.5575;-7.463,1.3906,.715;-7.54,-.143,-.1792;5.7279,-.2839,-2.7321;5.7378,2.1003,-1.6104; oldchk=/home/apulgar/almacen/pesticidas/B/ethaboxam/gaussian/octanol/CONF235/op #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 ethaboxam CONF235 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 32 32 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 31.9720718 31.9720718 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 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 13.6000000 13.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 595 A 574 A 574 912 595 84 84 1856.6426697266 37 37 37 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 -0.0368722508 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.077162 0.000000 3.011065 4.943947 0.000000 3.991511 3.433440 2.270341 0.000000 2.606940 6.935171 4.654048 4.392405 0.000000 2.714849 9.003467 5.661593 6.155584 2.348050 0.000000 6.177345 5.122291 3.958695 3.426980 7.312962 8.602371 0.000000 2.587143 5.608727 3.665819 3.067140 1.367506 3.508904 6.158865 0.000000 1.771048 5.424284 2.365681 2.413285 2.326761 3.776695 5.226812 1.381341 0.000000 4.067846 4.854333 4.471510 3.131260 2.451169 4.790864 6.361602 1.504332 2.585591 0.000000 5.206757 2.822629 2.771417 1.457629 5.841972 7.542423 2.630388 4.511555 3.777956 4.433741 0.000000 1.761235 7.677350 4.488556 4.827730 1.321675 1.340892 7.421127 2.226762 2.456143 3.613180 6.225033 0.000000 2.762211 4.480972 1.238700 1.370531 3.756730 5.163893 4.017420 2.607224 1.460500 3.291785 2.466649 3.875959 0.000000 6.413803 1.745455 4.183947 2.439505 6.560506 8.519403 3.471700 5.196125 4.802710 4.668155 1.508541 7.181096 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0.000000 2.972164 10.001015 5.833154 6.827988 4.055023 2.094504 8.565116 4.871608 4.585861 6.315288 8.056999 2.786971 5.680521 9.267036 6.860406 1.095811 10.086175 2.157602 11.189620 8.256628 11.258163 6.603126 6.992414 8.168039 6.918594 6.489212 6.868472 7.926341 2.888705 0.000000 3.045697 9.819878 5.787458 6.979187 4.030888 2.100802 9.131389 4.869726 4.630324 6.285113 8.196573 2.796964 5.732835 9.369409 7.172813 1.096832 10.354063 2.160492 11.358913 8.647997 11.214463 6.379058 6.860160 8.126410 7.198859 6.919769 7.363682 8.171975 2.819248 1.768969 0.000000 7.461148 3.623554 5.525545 3.670940 7.531649 9.442426 3.152612 6.255801 5.937751 5.696228 2.913092 8.158999 4.967545 2.158912 5.290004 10.347458 1.082835 11.725538 2.220811 2.751403 3.347224 6.630447 5.070552 3.830454 3.428404 6.203380 4.478560 5.242362 9.920585 10.039812 10.486377 0.000000 5.184424 12.110960 8.058720 9.120886 5.738794 3.393115 11.029328 6.823417 6.765815 8.171072 10.383116 4.596891 7.944436 11.550703 8.787159 2.151694 12.416639 1.092230 13.445222 10.684229 13.405825 8.193146 8.918341 10.419616 9.202221 8.276373 8.985201 9.787579 3.613799 2.484892 2.484042 12.433631 0.000000 5.086167 11.519628 8.013884 8.797077 4.897717 2.723752 11.168668 6.131561 6.386738 7.312948 10.147609 4.013108 7.711180 11.157606 8.001401 2.169029 12.029190 1.094048 12.915574 10.665995 12.765094 7.125278 8.113512 10.213814 8.794904 7.452935 8.400658 8.909499 2.525463 3.073013 2.514414 12.158960 1.769925 0.000000 5.040910 11.675048 8.044716 8.676460 4.920635 2.722168 10.706264 6.134697 6.354214 7.341457 10.033465 4.007808 7.670982 11.070891 7.724338 2.168754 11.798209 1.093781 12.766671 10.347915 12.804177 7.330781 8.227806 10.245334 8.566189 7.057117 7.970314 8.687082 2.609642 2.508098 3.075073 11.773932 1.770901 1.776945 0.000000 9.339443 3.619499 7.470418 5.444797 8.879093 11.057707 5.690877 7.617236 7.635939 6.610096 4.764134 9.763167 6.808345 3.351010 6.180420 12.140914 2.220069 13.462368 1.082234 5.134897 2.158560 7.260499 5.861062 5.463951 5.102933 7.145798 5.718364 5.664232 11.375372 12.006504 12.258034 2.634068 14.273318 13.736298 13.511959 0.000000 9.255752 2.456270 7.341019 5.559686 8.662644 10.902969 6.837133 7.410777 7.520511 6.300990 4.981581 9.605307 6.746085 3.541335 6.400730 12.015216 3.373965 13.330666 2.207314 5.946041 1.080895 6.673793 5.346015 5.288083 5.443772 7.449910 6.311713 5.827472 11.173171 12.087087 11.955187 4.355009 14.158984 13.422813 13.541771 2.634890 0.000000 C14H16N4OS2 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7611,-1.0435,-.3079;-4.0097,.6614,-1.4634;.0415,-2.1344,-1.0006;-1.1817,-.5456,.0643;2.6895,1.5293,.1062;4.8599,.6336,.0832;-2.691,-3.17,1.6701;1.3873,1.1284,-.0101;1.1939,-.2241,-.2138;.331,2.1961,.0754;-2.4378,-1.2613,-.122;3.5277,.5142,-.0116;.0011,-1.0417,-.4186;-3.6059,-.3083,-.0694;-.0263,2.5611,1.526;5.8092,-.4586,-.1263;-4.4098,-.0032,.9941;7.235,.0324,.0724;-5.366,1.0131,.6962;-2.593,-2.336,.8812;-5.2697,1.4693,-.5868;.7234,3.0827,-.4297;-.5629,1.8885,-.4695;-2.3907,-1.7614,-1.0935;-1.1764,.171,.7761;.8556,2.9187,2.0638;-.4224,1.7019,2.0766;-.7823,3.3508,1.5436;5.2171,1.5735,.2009;5.5885,-1.2659,.581;5.6858,-.8626,-1.1386;-4.3262,-.49,1.9577;7.9347,-.7913,-.086;7.4791,.8274,-.6384;7.3807,.4142,1.087;-6.0926,1.3847,1.407;-5.8633,2.2266,-1.0793; 0.5844988 0.1166435 0.1058831 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= 574 RedAO= T EigKep= 2.06D-06 NBF= 574 NBsUse= 573 1.00D-06 EigRej= 6.33D-07 NBFU= 573 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1634.06954114668 -1634.06954114663 0.000000000049 -1634.06954115 2 1.629314262571e+03 -7.555931162249e+03 2.435940473166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323901478 LenY= 11323546858 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 4.0676 304.81 0.4593 0.000 84 85 0.69250 -1633.92005795 2 Singlet-A 4.3471 285.21 0.0044 0.000 84 86 0.69847 3 Singlet-A 4.7437 261.37 0.0039 0.000 80 85 0.14290 81 85 0.37244 83 85 0.56094 4 Singlet-A 4.8450 255.90 0.0438 0.000 84 87 0.38858 84 88 0.42602 84 89 -0.22755 84 90 -0.15417 84 91 -0.23551 5 Singlet-A 5.1179 242.26 0.0123 0.000 80 85 -0.10605 81 85 -0.31087 83 85 0.22907 84 87 0.37253 84 89 0.34397 84 91 0.22745 6 Singlet-A 5.1276 241.80 0.0074 0.000 80 85 0.12509 81 85 0.42977 83 85 -0.34553 84 87 0.24159 84 89 0.26685 84 91 0.16697 7 Singlet-A 5.2384 236.68 0.0045 0.000 84 87 -0.37216 84 88 0.46054 84 89 0.26113 84 90 -0.23693 8 Singlet-A 5.2495 236.18 0.1833 0.000 83 86 0.67514 9 Singlet-A 5.4106 229.15 0.0044 0.000 82 85 0.69950 10 Singlet-A 5.4419 227.83 0.0042 0.000 80 85 0.26052 84 88 0.24162 84 89 -0.20769 84 90 0.36162 84 91 0.30107 84 92 -0.20069 84 93 -0.19282 PT12552S 2023-01-24T19:51:24.000 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1.64168 1.64661 1.65101 1.65752 1.66529 1.66904 1.67604 1.69569 1.69750 1.70491 1.71249 1.72626 1.73681 1.74812 1.75604 1.75974 1.76708 1.76994 1.77904 1.78766 1.79778 1.80592 1.81263 1.83104 1.83499 1.83766 1.84589 1.87474 1.88534 1.90022 1.90940 1.91447 1.92319 1.93204 1.94004 1.95224 1.96291 1.97084 1.98964 2.00477 2.02839 2.03332 2.04752 2.05727 2.07519 2.08205 2.08487 2.09516 2.10014 2.11211 2.11990 2.12248 2.12545 2.13802 2.14975 2.16475 2.17704 2.20471 2.21456 2.22004 2.22998 2.23997 2.24272 2.26048 2.27286 2.32425 2.33715 2.36069 2.37914 2.38950 2.40405 2.41652 2.43136 2.43775 2.44410 2.45999 2.48070 2.48729 2.49431 2.50897 2.51670 2.53720 2.54504 2.56182 2.58652 2.59944 2.60991 2.61716 2.62325 2.63518 2.63775 2.64428 2.64895 2.66461 2.67823 2.69938 2.70616 2.71212 2.71784 2.72639 2.72974 2.74709 2.75997 2.76242 2.78394 2.78499 2.79840 2.80507 2.81834 2.83060 2.84911 2.85913 2.86268 2.87024 2.87229 2.89200 2.90732 2.91570 2.92040 2.94283 2.94584 2.96936 2.98041 2.99271 3.00504 3.01819 3.03597 3.06127 3.09242 3.11197 3.13337 3.13869 3.15937 3.17092 3.23018 3.24612 3.25551 3.27386 3.27952 3.30233 3.31956 3.33176 3.35000 3.36383 3.37248 3.40460 3.52460 3.54106 3.57581 3.64313 3.66007 3.73367 3.74007 3.76366 3.80685 3.81774 3.82045 3.82853 3.85775 3.86975 3.93887 3.95032 3.96525 3.98781 4.01589 4.02872 4.04455 4.07281 4.19184 4.19454 4.22655 4.36115 4.41439 4.48235 4.60755 4.78324 4.83644 4.86166 4.99050 5.08989 5.19153 5.27435 5.77691 7.98079 8.00570 17.30666 17.30947 17.47491 17.51772 17.53007 17.55035 23.60150 23.67541 23.78765 23.81460 23.81913 23.86181 23.88423 23.90540 23.97342 23.99456 24.07630 24.11545 24.15479 24.31727 35.57213 35.60358 35.69967 35.87380 50.01998 189.14855 189.18095 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 S S 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 -0.365239 0.040986 -0.442163 0.164744 -0.038402 -0.181020 -0.353179 -1.270773 1.647777 -0.620484 -0.336382 0.230229 -0.117697 0.702986 -0.506357 -0.102025 -0.250941 -0.595569 -0.455615 -0.086485 -0.223112 0.176645 0.179678 0.255476 0.321316 0.164214 0.145659 0.159962 0.343812 0.181675 0.185937 0.177072 0.169958 0.157246 0.157863 0.171610 0.210599 -0.00000 3.1568 7.8060 0.2991 8.4254 -83.6514 -160.9983 -143.8131 -17.5313 3.6292 4.7792 45.8362 -31.5107 -14.3255 -17.5313 3.6292 4.7792 242.8071 88.3507 -8.8537 31.4741 74.4517 -8.5370 1.7434 26.8851 -30.2026 -22.0054 -8761.3381 -2167.1003 -755.9564 -407.0837 -43.7091 -205.5126 99.5758 23.3059 37.4587 -2145.5594 -1947.5872 -516.1510 48.7511 129.1176 -69.4712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-24T00:00:00.000 0 Electronic spectrum ethaboxam CONF235 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1634.0695411 RMSD=4.669e-09 PG=C01 [X(C14H16N4O1S2)] 0 -2.7139331186 -0.3458674772 1.2626130224 0 4.0346108958 1.3741811607 0.0037227865 0 0.1260164984 -0.718899993 2.1910757299 0 1.1243098009 -0.4398236605 0.1711809562 0 -2.8397075888 1.1328914848 -0.8806526894 0 -4.9374090271 0.6233686531 0.0431290369 0 2.5883388287 -3.478184172 0.7787776582 0 -1.5117126699 0.8830241562 -0.6707258608 0 -1.2180680528 0.0856500612 0.4183428666 0 -0.5359195117 1.5145461258 -1.6257241951 0 2.4328394918 -0.8550340792 0.661112589 0 -3.598486735 0.5515539088 0.0321049828 0 0.035684507 -0.3840251207 1.0019259968 0 3.5299785178 -0.2839583516 -0.2025151935 0 -0.3697230101 0.7062103809 -2.9235408518 0 -5.791405324 0.0596275772 1.0876503695 0 4.1870644188 -0.8740375576 -1.2466697997 0 -7.2566780925 0.3176852794 0.7715199612 0 5.110623409 0.0025789857 -1.8905177969 0 2.5336194232 -2.3283055627 0.7297847035 0 5.136379535 1.2470382991 -1.3299858316 0 -0.9184052869 2.5090020537 -1.8708595983 0 0.4310329776 1.6557691539 -1.1404143368 0 2.5269332129 -0.4989296636 1.6909049162 0 0.9956405016 -0.4567761076 -0.8304572857 0 -1.3269404847 0.6042637182 -3.4414707955 0 0.0095345801 -0.3022219174 -2.7297246973 0 0.3321236715 1.2073442794 -3.5955814881 0 -5.3596787933 1.2042958805 -0.6703323881 0 -5.6071534464 -1.0182756476 1.1582045549 0 -5.5290727531 0.5043017957 2.0553731409 0 4.0214568576 -1.9017120324 -1.5449845727 0 -7.8844839596 -0.1077827865 1.557524913 0 -7.4630248526 1.3906109866 0.7150146455 0 -7.5399904744 -0.1430163193 -0.1791881746 0 5.7278686648 -0.2838892437 -2.7320495751 0 5.7377658436 2.100301643 -1.6103627545 Gaussian 16 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H16N4OS2)] 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7139,-.3459,1.2626;4.0346,1.3742,.0037;.126,-.7189,2.1911;1.1243,-.4398,.1712;-2.8397,1.1329,-.8807;-4.9374,.6234,.0431;2.5883,-3.4782,.7788;-1.5117,.883,-.6707;-1.2181,.0857,.4183;-.5359,1.5145,-1.6257;2.4328,-.855,.6611;-3.5985,.5516,.0321;.0357,-.384,1.0019;3.53,-.284,-.2025;-.3697,.7062,-2.9235;-5.7914,.0596,1.0877;4.1871,-.874,-1.2467;-7.2567,.3177,.7715;5.1106,.0026,-1.8905;2.5336,-2.3283,.7298;5.1364,1.247,-1.33;-.9184,2.509,-1.8709;.431,1.6558,-1.1404;2.5269,-.4989,1.6909;.9956,-.4568,-.8305;-1.3269,.6043,-3.4415;.0095,-.3022,-2.7297;.3321,1.2073,-3.5956;-5.3597,1.2043,-.6703;-5.6072,-1.0183,1.1582;-5.5291,.5043,2.0554;4.0215,-1.9017,-1.545;-7.8845,-.1078,1.5575;-7.463,1.3906,.715;-7.54,-.143,-.1792;5.7279,-.2839,-2.7321;5.7378,2.1003,-1.6104; oldchk=/home/apulgar/almacen/pesticidas/B/ethaboxam/gaussian/octanol/CONF235/op #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 ethaboxam CONF235 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 32 32 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 31.9720718 31.9720718 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 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 13.6000000 13.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1105 A 979 A 979 1422 1105 84 84 1856.6426697266 37 37 37 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 -0.0368722508 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.077162 0.000000 3.011065 4.943947 0.000000 3.991511 3.433440 2.270341 0.000000 2.606940 6.935171 4.654048 4.392405 0.000000 2.714849 9.003467 5.661593 6.155584 2.348050 0.000000 6.177345 5.122291 3.958695 3.426980 7.312962 8.602371 0.000000 2.587143 5.608727 3.665819 3.067140 1.367506 3.508904 6.158865 0.000000 1.771048 5.424284 2.365681 2.413285 2.326761 3.776695 5.226812 1.381341 0.000000 4.067846 4.854333 4.471510 3.131260 2.451169 4.790864 6.361602 1.504332 2.585591 0.000000 5.206757 2.822629 2.771417 1.457629 5.841972 7.542423 2.630388 4.511555 3.777956 4.433741 0.000000 1.761235 7.677350 4.488556 4.827730 1.321675 1.340892 7.421127 2.226762 2.456143 3.613180 6.225033 0.000000 2.762211 4.480972 1.238700 1.370531 3.756730 5.163893 4.017420 2.607224 1.460500 3.291785 2.466649 3.875959 0.000000 6.413803 1.745455 4.183947 2.439505 6.560506 8.519403 3.471700 5.196125 4.802710 4.668155 1.508541 7.181096 3.697402 0.000000 4.911830 5.330405 5.332542 3.622545 3.233616 5.447178 6.321902 2.531912 3.503280 1.537971 4.810570 4.380032 4.094174 4.857169 0.000000 3.108999 9.972640 6.069558 6.994032 3.706566 1.462237 9.101188 4.699536 4.622128 6.090921 8.285936 2.482954 5.844583 9.416516 6.775128 0.000000 7.362013 2.577055 5.322995 3.402838 7.316916 9.336050 3.666052 5.991247 5.736613 5.306184 2.591775 8.017629 4.746604 1.367558 5.106211 10.290318 0.000000 4.617143 11.366570 7.589060 8.436539 4.785798 2.450103 10.551447 5.950152 6.053378 7.235181 9.760851 3.739491 7.329668 10.847243 7.825252 1.521038 11.681290 0.000000 8.443183 2.574343 6.482765 4.509658 8.093528 10.251211 5.059918 6.791054 6.737216 5.851462 3.796952 8.935684 5.854118 2.330213 5.621070 11.301636 1.426870 12.654481 0.000000 5.634783 4.060609 3.243780 2.421684 6.591361 8.062267 1.152222 5.351521 4.472062 5.453256 1.478310 6.810512 3.177100 2.457900 5.566370 8.668121 2.958910 10.141644 4.352006 0.000000 8.419402 1.734600 6.431681 4.603880 7.989549 10.186050 5.767766 6.690610 6.692121 5.686299 3.961352 8.867744 5.840828 2.489109 5.757524 11.254839 2.325318 12.604281 1.365115 4.878534 0.000000 4.603569 5.416110 5.292399 4.127734 2.562341 4.834393 7.427263 2.106214 3.347070 1.093311 5.381307 3.825665 4.187218 5.511091 2.158529 6.204704 6.156329 7.208172 6.529298 6.486861 6.208504 0.000000 4.435302 3.791321 4.102550 2.567572 3.322442 5.593460 5.890224 2.142896 2.759444 1.091085 3.681964 4.339484 2.984407 3.774342 2.173111 6.799315 4.529789 8.034106 5.019388 4.877639 4.726868 1.755716 0.000000 5.260565 2.937383 2.462308 2.068914 6.170623 7.726003 3.116361 4.878294 3.998272 4.943195 1.093680 6.432410 2.587318 2.153451 5.579972 8.358867 3.395009 9.860587 4.444497 2.066498 4.356994 5.796911 4.129394 0.000000 4.260772 3.644668 3.155094 1.010011 4.152043 6.093516 3.775610 2.847349 2.598891 2.619969 2.109249 4.781919 2.069888 2.616686 2.756402 7.071761 3.245385 8.441972 4.274087 2.881381 4.505356 3.679925 2.208552 2.950238 0.000000 4.995488 6.419374 5.965520 4.488875 3.020878 5.017797 7.057357 2.790856 3.896020 2.179739 5.752972 4.150714 4.751551 5.905035 1.093119 6.382869 6.116108 7.279643 6.649038 6.395565 6.829790 2.502349 3.080746 6.512347 3.652065 0.000000 4.833005 5.146193 4.939784 3.110773 3.687384 5.746102 5.389486 2.821077 3.401144 2.194763 4.204258 4.623251 3.732639 4.333664 1.094686 6.953718 4.469696 8.089552 5.178637 4.737534 5.535704 3.082483 2.556814 5.090968 2.145579 1.764784 0.000000 5.940790 5.166356 6.102319 4.186791 4.175751 6.430336 6.795565 3.472707 4.446671 2.174445 5.175505 5.388865 4.874157 4.895218 1.093326 7.794070 4.970926 8.800737 5.214668 6.004681 5.311815 2.496558 2.497742 5.972897 3.294763 1.771990 1.769904 0.000000 3.624811 9.419973 6.479135 6.741912 2.529741 1.012332 9.337908 3.861355 4.426005 4.927239 8.169267 2.005315 5.867636 9.025506 5.497699 2.141765 9.787336 2.542366 10.609439 8.760351 10.516854 4.782095 5.827276 8.406846 6.570760 4.929729 5.944674 6.399508 0.000000 2.972164 10.001015 5.833154 6.827988 4.055023 2.094504 8.565116 4.871608 4.585861 6.315288 8.056999 2.786971 5.680521 9.267036 6.860406 1.095811 10.086175 2.157602 11.189620 8.256628 11.258163 6.603126 6.992414 8.168039 6.918594 6.489212 6.868472 7.926341 2.888705 0.000000 3.045697 9.819878 5.787458 6.979187 4.030888 2.100802 9.131389 4.869726 4.630324 6.285113 8.196573 2.796964 5.732835 9.369409 7.172813 1.096832 10.354063 2.160492 11.358913 8.647997 11.214463 6.379058 6.860160 8.126410 7.198859 6.919769 7.363682 8.171975 2.819248 1.768969 0.000000 7.461148 3.623554 5.525545 3.670940 7.531649 9.442426 3.152612 6.255801 5.937751 5.696228 2.913092 8.158999 4.967545 2.158912 5.290004 10.347458 1.082835 11.725538 2.220811 2.751403 3.347224 6.630447 5.070552 3.830454 3.428404 6.203380 4.478560 5.242362 9.920585 10.039812 10.486377 0.000000 5.184424 12.110960 8.058720 9.120886 5.738794 3.393115 11.029328 6.823417 6.765815 8.171072 10.383116 4.596891 7.944436 11.550703 8.787159 2.151694 12.416639 1.092230 13.445222 10.684229 13.405825 8.193146 8.918341 10.419616 9.202221 8.276373 8.985201 9.787579 3.613799 2.484892 2.484042 12.433631 0.000000 5.086167 11.519628 8.013884 8.797077 4.897717 2.723752 11.168668 6.131561 6.386738 7.312948 10.147609 4.013108 7.711180 11.157606 8.001401 2.169029 12.029190 1.094048 12.915574 10.665995 12.765094 7.125278 8.113512 10.213814 8.794904 7.452935 8.400658 8.909499 2.525463 3.073013 2.514414 12.158960 1.769925 0.000000 5.040910 11.675048 8.044716 8.676460 4.920635 2.722168 10.706264 6.134697 6.354214 7.341457 10.033465 4.007808 7.670982 11.070891 7.724338 2.168754 11.798209 1.093781 12.766671 10.347915 12.804177 7.330781 8.227806 10.245334 8.566189 7.057117 7.970314 8.687082 2.609642 2.508098 3.075073 11.773932 1.770901 1.776945 0.000000 9.339443 3.619499 7.470418 5.444797 8.879093 11.057707 5.690877 7.617236 7.635939 6.610096 4.764134 9.763167 6.808345 3.351010 6.180420 12.140914 2.220069 13.462368 1.082234 5.134897 2.158560 7.260499 5.861062 5.463951 5.102933 7.145798 5.718364 5.664232 11.375372 12.006504 12.258034 2.634068 14.273318 13.736298 13.511959 0.000000 9.255752 2.456270 7.341019 5.559686 8.662644 10.902969 6.837133 7.410777 7.520511 6.300990 4.981581 9.605307 6.746085 3.541335 6.400730 12.015216 3.373965 13.330666 2.207314 5.946041 1.080895 6.673793 5.346015 5.288083 5.443772 7.449910 6.311713 5.827472 11.173171 12.087087 11.955187 4.355009 14.158984 13.422813 13.541771 2.634890 0.000000 C14H16N4OS2 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 0 304.3059999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7611,-1.0435,-.3079;-4.0097,.6614,-1.4634;.0415,-2.1344,-1.0006;-1.1817,-.5456,.0643;2.6895,1.5293,.1062;4.8599,.6336,.0832;-2.691,-3.17,1.6701;1.3873,1.1284,-.0101;1.1939,-.2241,-.2138;.331,2.1961,.0754;-2.4378,-1.2613,-.122;3.5277,.5142,-.0116;.0011,-1.0417,-.4186;-3.6059,-.3083,-.0694;-.0263,2.5611,1.526;5.8092,-.4586,-.1263;-4.4098,-.0032,.9941;7.235,.0324,.0724;-5.366,1.0131,.6962;-2.593,-2.336,.8812;-5.2697,1.4693,-.5868;.7234,3.0827,-.4297;-.5629,1.8885,-.4695;-2.3907,-1.7614,-1.0935;-1.1764,.171,.7761;.8556,2.9187,2.0638;-.4224,1.7019,2.0766;-.7823,3.3508,1.5436;5.2171,1.5735,.2009;5.5885,-1.2659,.581;5.6858,-.8626,-1.1386;-4.3262,-.49,1.9577;7.9347,-.7913,-.086;7.4791,.8274,-.6384;7.3807,.4142,1.087;-6.0926,1.3847,1.407;-5.8633,2.2266,-1.0793; 0.5844988 0.1166435 0.1058831 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= 979 RedAO= T EigKep= 1.25D-06 NBF= 979 NBsUse= 978 1.00D-06 EigRej= 3.84D-07 NBFU= 978 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= 1060 1060 1060 1060 1060 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1634.07425208125 -1634.14284919932 -0.068597118071 -1634.14277535888 0.000073840436 -1634.14334667956 -0.000571320672 -1634.14339268412 -0.000046004561 -1634.14339814264 -0.000005458525 -1634.14339958564 -0.000001442999 -1634.14339962433 -0.000000038692 -1634.14339964104 -0.000000016706 -1634.14339964175 -0.000000000713 -1634.14339964209 -0.000000000340 -1634.14339964199 0.000000000107 -1634.14339964198 0.000000000009 -1634.14339964 13 1.628970267690e+03 -7.556077007356e+03 2.436356454660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322159854 LenY= 11320937724 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. PT11965.300S 2023-01-24T20:16:31.000 -88.88674 -88.88245 -19.10412 -14.35443 -14.34903 -14.32767 -14.30782 -10.29340 -10.27949 -10.27454 -10.22835 -10.22544 -10.22171 -10.21123 -10.20600 -10.20243 -10.18722 -10.18319 -10.17472 -10.16382 -10.16124 -7.97128 -7.96714 -5.93392 -5.93047 -5.93006 -5.92807 -5.92670 -5.92311 -1.05275 -0.99280 -0.95470 -0.92936 -0.92167 -0.89049 -0.81342 -0.79717 -0.78698 -0.76192 -0.74543 -0.72224 -0.70555 -0.65817 -0.63512 -0.61938 -0.59655 -0.58388 -0.58001 -0.56466 -0.54476 -0.53289 -0.52328 -0.48863 -0.48546 -0.47862 -0.45955 -0.44817 -0.44115 -0.43741 -0.42901 -0.41807 -0.41342 -0.40511 -0.39882 -0.39768 -0.39100 -0.38934 -0.38466 -0.38292 -0.37339 -0.36300 -0.35998 -0.35456 -0.35196 -0.35069 -0.34251 -0.31136 -0.30163 -0.28846 -0.28184 -0.27389 -0.26633 -0.24996 -0.21615 -0.04873 -0.04026 -0.01055 -0.00524 -0.00038 0.00503 0.00960 0.01291 0.01747 0.01859 0.02006 0.02379 0.02850 0.03140 0.03242 0.03721 0.03812 0.04157 0.04309 0.04816 0.05092 0.05573 0.05943 0.06406 0.06896 0.06982 0.07446 0.07823 0.07956 0.08184 0.08578 0.08691 0.08935 0.09090 0.09730 0.09983 0.10843 0.10994 0.11293 0.11591 0.11617 0.11829 0.12423 0.12781 0.13244 0.13661 0.14003 0.14110 0.14616 0.14837 0.15425 0.15788 0.16118 0.16428 0.16492 0.16628 0.16722 0.17076 0.17565 0.17896 0.18007 0.18345 0.18629 0.18917 0.19155 0.19480 0.19591 0.19637 0.19859 0.20101 0.20669 0.20741 0.21018 0.21416 0.21827 0.22106 0.22319 0.22498 0.22505 0.22693 0.23188 0.23240 0.23374 0.23719 0.23909 0.24362 0.24456 0.24682 0.24890 0.24926 0.25668 0.25970 0.26225 0.26457 0.26803 0.26910 0.27295 0.27675 0.27745 0.28157 0.28830 0.29009 0.29524 0.29616 0.29751 0.29887 0.30132 0.30800 0.31189 0.31492 0.31829 0.31954 0.32304 0.32552 0.32675 0.33594 0.33802 0.34157 0.34800 0.35129 0.35486 0.35757 0.36339 0.36441 0.36991 0.37087 0.37779 0.37876 0.38525 0.38703 0.38896 0.39443 0.39577 0.39948 0.40275 0.40927 0.41345 0.41646 0.42223 0.42741 0.43046 0.43891 0.44039 0.44502 0.45082 0.45282 0.45658 0.46303 0.46412 0.46555 0.47296 0.47389 0.47978 0.48686 0.49391 0.49815 0.50092 0.50233 0.50805 0.51512 0.51790 0.52343 0.52855 0.53232 0.53864 0.54213 0.54426 0.54999 0.55656 0.55810 0.56445 0.56572 0.57080 0.57477 0.57779 0.58013 0.58260 0.58462 0.58715 0.59359 0.59528 0.59691 0.60462 0.60507 0.61277 0.61817 0.62209 0.62380 0.62522 0.63146 0.63181 0.63701 0.64392 0.64545 0.64982 0.65455 0.65725 0.66321 0.66699 0.67094 0.67426 0.67713 0.68082 0.68578 0.68762 0.69108 0.69313 0.69496 0.70525 0.70857 0.71374 0.71566 0.71698 0.72112 0.72408 0.72752 0.72906 0.74054 0.74258 0.74589 0.75205 0.75970 0.76526 0.76619 0.77312 0.77438 0.78329 0.78737 0.78981 0.79581 0.80000 0.80824 0.81053 0.81594 0.82395 0.82763 0.83484 0.83650 0.84395 0.85362 0.85583 0.85720 0.86312 0.86763 0.87389 0.87674 0.88189 0.88494 0.89193 0.89306 0.90122 0.90598 0.91696 0.91894 0.92310 0.93066 0.93362 0.94383 0.94552 0.95404 0.96162 0.96456 0.96772 0.97223 0.97973 0.98483 0.99499 1.00184 1.00804 1.01239 1.02116 1.02691 1.03732 1.03999 1.04483 1.04635 1.06328 1.06799 1.07388 1.07574 1.08103 1.08686 1.09247 1.09570 1.10195 1.10729 1.11092 1.11255 1.11654 1.12007 1.12246 1.13680 1.13991 1.14134 1.14603 1.15145 1.15608 1.15856 1.17041 1.17216 1.17599 1.18082 1.19023 1.19109 1.19451 1.19733 1.20106 1.20948 1.21354 1.21466 1.22095 1.22571 1.22971 1.23523 1.23894 1.24366 1.24989 1.25617 1.26249 1.26500 1.27140 1.27924 1.28335 1.28764 1.29117 1.29555 1.29930 1.30860 1.30995 1.31223 1.32405 1.32628 1.33136 1.33788 1.34360 1.35673 1.36144 1.36206 1.37183 1.37606 1.38280 1.39494 1.39775 1.40239 1.40355 1.41452 1.41591 1.42512 1.42954 1.43304 1.44086 1.44563 1.44967 1.45490 1.46238 1.46675 1.46995 1.47673 1.47768 1.49080 1.49608 1.49908 1.50298 1.50969 1.52906 1.53345 1.53410 1.54019 1.54273 1.54680 1.55929 1.56520 1.56804 1.57225 1.57528 1.58066 1.58899 1.59447 1.60182 1.60480 1.61686 1.62085 1.62968 1.64157 1.64575 1.64878 1.65283 1.66678 1.67637 1.68330 1.69255 1.69951 1.71071 1.71754 1.72806 1.74219 1.75198 1.76745 1.79549 1.80163 1.81141 1.81433 1.81791 1.82738 1.83472 1.84241 1.84780 1.85442 1.86309 1.88102 1.88302 1.89152 1.89922 1.90690 1.91267 1.92521 1.92797 1.94104 1.94615 1.95180 1.95913 1.96709 1.96812 1.98780 1.99048 1.99651 2.00250 2.00987 2.01711 2.02005 2.02998 2.03240 2.04862 2.05163 2.05903 2.07428 2.07836 2.09029 2.10250 2.10727 2.11254 2.12775 2.13394 2.14647 2.15198 2.15368 2.16754 2.16937 2.17986 2.19600 2.20176 2.20618 2.21549 2.22008 2.23734 2.24324 2.26106 2.26432 2.28144 2.29141 2.30524 2.31518 2.32847 2.33368 2.36479 2.37924 2.38665 2.39383 2.39888 2.41506 2.42303 2.43279 2.43918 2.45529 2.48525 2.49047 2.51546 2.53442 2.54427 2.55106 2.56033 2.56698 2.58641 2.60386 2.61344 2.62635 2.64915 2.66267 2.67229 2.67737 2.68085 2.69635 2.71401 2.72831 2.75025 2.75460 2.76367 2.76685 2.77787 2.78034 2.79129 2.79687 2.79841 2.81899 2.82507 2.82839 2.83965 2.84887 2.85015 2.85788 2.86952 2.88149 2.88563 2.89407 2.90716 2.91630 2.92144 2.92589 2.92899 2.94661 2.95370 2.95999 2.96288 2.97111 2.97863 2.99214 2.99973 3.00540 3.00794 3.01604 3.01990 3.02902 3.03338 3.05042 3.05667 3.07543 3.09236 3.09699 3.10343 3.11141 3.11835 3.13055 3.13634 3.14952 3.16012 3.16462 3.16970 3.17517 3.18042 3.18703 3.19189 3.19697 3.20316 3.22036 3.22464 3.23103 3.23736 3.24422 3.24970 3.25974 3.26585 3.27001 3.27757 3.28769 3.29188 3.30267 3.31495 3.31636 3.32515 3.34401 3.35002 3.35720 3.37193 3.37754 3.38387 3.39229 3.39959 3.40764 3.41432 3.43127 3.43965 3.44349 3.45129 3.46513 3.47972 3.48379 3.48759 3.49572 3.51641 3.52640 3.53627 3.53924 3.55011 3.56269 3.56985 3.58405 3.59256 3.61550 3.61845 3.62521 3.62763 3.64110 3.65499 3.66051 3.66660 3.68118 3.68735 3.69443 3.69615 3.70337 3.70624 3.71914 3.74264 3.74982 3.77311 3.77951 3.79407 3.81268 3.83490 3.84717 3.87250 3.89651 3.90160 3.91362 3.92457 3.95764 3.97189 3.98372 4.00179 4.01248 4.01697 4.04122 4.05221 4.06368 4.06878 4.07499 4.10482 4.11217 4.11734 4.12786 4.13952 4.15116 4.16077 4.16519 4.17127 4.19286 4.20505 4.21425 4.22422 4.23028 4.24362 4.25200 4.26456 4.26660 4.27709 4.28306 4.29406 4.30315 4.31581 4.31911 4.32442 4.32767 4.34659 4.35577 4.36217 4.36696 4.37504 4.37649 4.38061 4.39086 4.39722 4.40533 4.41344 4.42228 4.43186 4.44017 4.45464 4.45835 4.46678 4.48526 4.49683 4.50526 4.51228 4.54356 4.54837 4.55340 4.56548 4.58236 4.59077 4.59741 4.60935 4.62189 4.65503 4.66561 4.66989 4.68384 4.68940 4.69819 4.70188 4.70395 4.72843 4.73538 4.75964 4.76927 4.77351 4.77825 4.79569 4.80792 4.81363 4.84122 4.84673 4.88245 4.88768 4.90812 4.92315 4.94631 4.96390 4.99660 5.01851 5.05248 5.06639 5.07850 5.11003 5.12952 5.13170 5.14364 5.17287 5.18164 5.19403 5.21530 5.25026 5.28679 5.36568 5.40142 5.43476 5.46935 5.47695 5.50616 5.56852 5.58322 5.59723 5.61081 5.64857 5.66504 5.69575 5.69711 5.73290 5.74697 5.75511 5.77731 5.78466 5.78631 5.79520 5.81422 5.84862 5.87970 5.92826 5.93134 5.95098 5.96762 6.05578 6.18458 6.23530 6.25805 6.27060 6.34049 6.45091 6.61398 6.77540 6.94500 7.05345 7.08190 7.09218 7.11945 7.14936 7.16575 7.17812 7.18008 7.19007 7.21170 7.21673 7.22008 7.22517 7.22697 7.23668 7.30509 7.32442 7.33031 7.35724 7.36102 7.37541 7.40581 7.41530 7.42065 7.44032 7.45000 7.47562 7.47993 7.49139 7.49681 7.50830 7.55272 7.56215 7.60722 7.64496 7.65768 7.69190 7.70406 7.72551 7.75977 7.77631 7.79657 7.82653 7.84480 7.85625 7.89160 7.91057 7.92427 7.95207 7.98021 7.98346 8.01328 8.06617 8.11645 8.17261 8.18539 8.21379 8.24433 8.25664 8.28821 8.30436 8.32450 8.34171 8.36044 8.37567 8.44973 8.50692 8.51773 8.67651 8.68924 8.73885 8.76820 10.20653 10.21130 10.35662 10.42679 10.44232 10.54110 10.58181 10.63229 10.72532 10.81361 10.82659 10.89003 10.90806 11.04435 11.16943 11.20018 11.23052 11.38075 11.39455 11.48789 14.42313 14.47848 14.66870 14.83402 15.09959 17.46727 17.49773 17.95839 17.97887 17.99559 18.05372 23.98851 24.29740 24.31092 24.46244 24.49770 24.58237 24.60936 24.74490 25.01320 25.13606 25.23498 25.45909 25.49212 25.57762 36.12615 36.14336 36.31525 37.01885 50.43329 189.60002 189.66777 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 S S 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 -0.390682 -0.418062 -0.847888 -0.514514 -0.972733 -0.746914 -1.140810 -0.039205 0.901489 -0.274666 0.074644 1.141344 0.283829 0.844920 -0.623473 0.170987 -0.007285 -0.617419 -0.307409 0.871538 -0.362846 0.150236 0.195877 0.189251 0.301617 0.172521 0.166104 0.155489 0.265522 0.178634 0.178097 0.174232 0.163116 0.166939 0.163500 0.171026 0.182992 -0.00000 3.1416 7.8207 0.2591 8.4321 -83.6809 -160.4384 -143.3476 -17.3302 3.7709 4.9091 45.4748 -31.2828 -14.1920 -17.3302 3.7709 4.9091 238.8555 88.0658 -9.4432 31.7758 74.3131 -8.5407 2.7587 26.7067 -30.3704 -22.4158 -8751.9660 -2162.3534 -754.8397 -397.2160 -38.5058 -205.2351 100.3012 24.7258 37.8021 -2143.3516 -1944.8612 -515.2900 49.9687 128.5178 -68.6750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-24T00:00:00.000 0 Single Point ethaboxam CONF235 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1634.1433996 RMSD=1.513e-09 Dipole=-1.4157688,2.1089176,-2.1338717 Quadrupole=32.2374084,-21.1366406,-11.1007678,9.3344589,-12.6664326,5.716077 PG=C01 [X(C14H16N4O1S2)] 0 -2.7139331186 -0.3458674772 1.2626130224 0 4.0346108958 1.3741811607 0.0037227865 0 0.1260164984 -0.718899993 2.1910757299 0 1.1243098009 -0.4398236605 0.1711809562 0 -2.8397075888 1.1328914848 -0.8806526894 0 -4.9374090271 0.6233686531 0.0431290369 0 2.5883388287 -3.478184172 0.7787776582 0 -1.5117126699 0.8830241562 -0.6707258608 0 -1.2180680528 0.0856500612 0.4183428666 0 -0.5359195117 1.5145461258 -1.6257241951 0 2.4328394918 -0.8550340792 0.661112589 0 -3.598486735 0.5515539088 0.0321049828 0 0.035684507 -0.3840251207 1.0019259968 0 3.5299785178 -0.2839583516 -0.2025151935 0 -0.3697230101 0.7062103809 -2.9235408518 0 -5.791405324 0.0596275772 1.0876503695 0 4.1870644188 -0.8740375576 -1.2466697997 0 -7.2566780925 0.3176852794 0.7715199612 0 5.110623409 0.0025789857 -1.8905177969 0 2.5336194232 -2.3283055627 0.7297847035 0 5.136379535 1.2470382991 -1.3299858316 0 -0.9184052869 2.5090020537 -1.8708595983 0 0.4310329776 1.6557691539 -1.1404143368 0 2.5269332129 -0.4989296636 1.6909049162 0 0.9956405016 -0.4567761076 -0.8304572857 0 -1.3269404847 0.6042637182 -3.4414707955 0 0.0095345801 -0.3022219174 -2.7297246973 0 0.3321236715 1.2073442794 -3.5955814881 0 -5.3596787933 1.2042958805 -0.6703323881 0 -5.6071534464 -1.0182756476 1.1582045549 0 -5.5290727531 0.5043017957 2.0553731409 0 4.0214568576 -1.9017120324 -1.5449845727 0 -7.8844839596 -0.1077827865 1.557524913 0 -7.4630248526 1.3906109866 0.7150146455 0 -7.5399904744 -0.1430163193 -0.1791881746 0 5.7278686648 -0.2838892437 -2.7320495751 0 5.7377658436 2.100301643 -1.6103627545