Gaussian 16 GINC-BELVIS18 APULGAR Optimization diclosulam CONF82 octanol EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 103 103 634 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C13H10Cl2FN5O3S)] C1[X(C13H10Cl2FN5O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 396.1402031999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1286,-1.299,1.8489;-.8557,1.733,-1.1859;-1.3619,-2.0189,-.4396;4.9456,.9016,-2.7566;2.7888,.9023,1.2182;-1.3049,-2.4561,.9346;-1.6972,-2.9064,-1.5271;1.9176,-.2192,-.5107;-2.4199,-.7531,-.5256;.8564,-.6764,.1618;.7686,-1.317,-2.0107;3.8981,.912,-.7935;.2265,-1.3095,-.7916;1.8715,-.6163,-1.8254;2.9209,.5614,-.0237;-2.4016,.2484,.4634;2.9289,-.24,-2.6678;-3.1237,.0816,1.6466;-1.6856,1.4369,.3001;3.891,.5056,-2.0623;3.7804,1.7735,1.8119;-3.0823,1.0329,2.6527;-1.6454,2.4024,1.29;-2.3336,2.1831,2.4717;3.293,2.1288,3.19;-2.688,-.4908,-1.4704;2.9603,-.5302,-3.7069;4.7358,1.2479,1.8444;3.8942,2.661,1.1881;-3.6389,.8802,3.5669;-1.0809,3.3125,1.1425;-2.2983,2.9267,3.2564;3.1808,1.2472,3.821;4.0256,2.7845,3.6607;2.3422,2.6607,3.1549; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3875594/Gau-24659.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3875594/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #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 diclosulam CONF82 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 35 35 32 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 5 5 8 8 8 9 9 10 11 11 12 12 14 16 16 17 17 18 19 21 21 21 22 22 23 23 24 25 25 25 18 19 6 7 9 13 20 15 21 10 14 15 16 26 13 13 14 15 20 17 18 19 20 27 22 23 25 28 29 24 30 24 31 32 33 34 35 1.7195 1.7276 1.4432 1.4432 1.6519 1.7749 1.3233 1.2947 1.4473 1.337 1.3742 1.3613 1.4076 1.0166 1.3064 1.3342 1.3197 1.2924 1.3324 1.4033 1.3962 1.3971 1.3594 1.0793 1.3852 1.3833 1.5043 1.091 1.0908 1.3843 1.0812 1.3849 1.0811 1.0816 1.09 1.09 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 9 15 10 10 14 3 3 16 8 13 15 3 3 10 8 8 11 5 5 8 9 9 18 14 14 20 1 1 16 2 2 16 4 4 12 5 5 5 25 25 28 18 18 24 19 19 24 22 22 23 21 21 21 33 33 34 3 3 3 3 3 3 5 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 7 9 13 9 13 13 21 14 15 15 16 26 26 13 14 20 10 11 11 11 17 17 8 12 12 18 19 19 20 27 27 16 22 22 16 23 23 12 17 17 25 28 29 28 29 29 24 30 30 24 31 31 23 32 32 33 34 35 34 35 35 122.706 107.877 105.937 106.4507 107.7169 104.8714 118.8244 110.8453 126.9522 122.1863 120.0181 114.5215 118.2171 100.4442 102.0231 118.7132 118.7128 122.8611 118.2746 108.4065 118.1349 133.4576 114.7701 125.2435 119.9839 120.2462 121.9945 117.7555 114.3929 121.8526 123.7542 119.8574 118.9083 121.2006 119.5045 118.8115 121.6692 113.8351 119.6366 126.5274 107.2174 108.7927 109.0681 111.7316 111.4442 108.5213 119.4574 120.1165 120.4234 119.0533 120.3393 120.6069 120.79 119.6006 119.6023 111.8834 108.6574 111.6115 107.8061 108.8749 107.855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 7 7 13 13 6 6 7 7 9 9 21 21 15 15 15 14 15 10 10 15 15 10 10 14 14 3 3 26 26 8 8 14 14 13 13 20 20 15 15 8 8 11 11 9 9 19 19 9 9 18 18 14 14 27 27 1 1 16 16 2 2 16 16 5 5 5 28 28 28 29 29 29 18 18 30 30 19 19 31 31 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 13 13 13 13 13 13 15 15 21 21 21 10 10 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 15 15 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 16 26 16 26 16 26 10 11 10 11 10 11 8 12 25 28 29 13 13 11 17 11 17 5 12 5 12 18 19 18 19 3 11 3 10 8 17 5 8 4 17 20 27 20 27 1 22 1 22 2 23 2 23 4 12 4 12 24 30 24 30 24 31 24 31 33 34 35 33 34 35 33 34 35 23 32 23 32 22 32 22 32 42.5045 -167.754 175.9146 -34.344 -70.0871 79.6544 -34.0083 150.5479 -166.9403 17.6159 79.9541 -95.4897 -177.7218 1.7041 173.4393 -65.5695 52.6368 -0.6651 177.8846 0.8653 -178.8109 -177.7652 2.5585 -1.5388 179.0025 176.8597 -2.599 -85.6756 95.0474 125.6757 -53.6014 -175.3774 0.2774 175.6885 0.2258 -0.6237 178.9829 -178.7566 0.6416 -179.0033 1.3588 -0.6527 179.1787 179.7705 -0.3981 -4.4237 177.712 174.8835 -2.9809 3.0324 -178.3787 -176.2619 2.327 179.0782 -1.3029 -0.7497 178.8693 -176.5509 2.8625 1.3332 -179.2533 178.5747 -1.6685 -0.0237 179.7331 60.9567 179.8672 -61.3265 -58.1591 60.7514 179.5576 -179.7569 -60.8464 57.9598 1.0813 -179.8946 -178.3303 0.6938 -1.7234 179.2525 178.5205 -0.5036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 659 A 634 A 1028 659 2866.3802908176 35 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= 634 RedAO= T EigKep= 1.24D-06 NBF= 634 NBsUse= 632 1.00D-06 EigRej= 8.93D-07 NBFU= 632 Berny optimization. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00562 0.00714 0.00916 0.01830 0.01985 0.02014 0.02031 0.02141 0.02215 0.02231 0.02274 0.02292 0.02294 0.02297 0.02303 0.02332 0.02375 0.02505 0.02611 0.02754 0.02957 0.03025 0.03196 0.04947 0.05282 0.05508 0.05710 0.05765 0.06019 0.10345 0.11207 0.11775 0.13456 0.14331 0.15709 0.15940 0.15985 0.15996 0.16000 0.16002 0.16039 0.16076 0.19645 0.21841 0.22080 0.22366 0.23093 0.23500 0.23926 0.24655 0.24939 0.24975 0.24995 0.25001 0.25028 0.25172 0.25274 0.26137 0.27212 0.29279 0.30120 0.31482 0.31666 0.33191 0.34480 0.34721 0.34807 0.34817 0.34830 0.35158 0.35806 0.35853 0.35864 0.36082 0.37498 0.42081 0.42380 0.43727 0.44037 0.45022 0.45109 0.46909 0.48230 0.48337 0.49251 0.49687 0.51593 0.52920 0.55366 0.56031 0.57463 0.59641 0.61170 0.63757 0.64855 0.68520 0.93359 0.99166 -3.85963838e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.31035 3.32376 2.74950 2.75364 3.17611 3.39885 2.53793 2.46803 2.78237 2.57170 2.62895 2.59618 2.68606 1.92287 2.49385 2.54307 2.52086 2.46604 2.53063 2.65813 2.65421 2.65620 2.58135 2.04010 2.62779 2.62298 2.85011 2.06184 2.06186 2.62766 2.04497 2.62912 2.04497 2.04737 2.06463 2.06631 2.06466 2.13273 1.88050 1.86378 1.84373 1.87967 1.84511 2.06623 1.92977 2.22210 2.13131 2.10489 1.93917 2.03092 1.75089 1.78436 2.06382 2.07405 2.13665 2.06776 1.89196 2.06069 2.33052 2.00520 2.18446 2.09351 2.10176 2.13358 2.04771 1.99594 2.13468 2.15256 2.09955 2.06412 2.11868 2.08789 2.06653 2.12836 1.98345 2.07864 2.22109 1.85966 1.88085 1.88032 1.96425 1.96513 1.90924 2.08647 2.08985 2.10675 2.07829 2.09466 2.11023 2.10596 2.08892 2.08816 1.93739 1.89868 1.93794 1.89277 1.90285 1.89315 0.79492 -3.02073 3.10062 -0.71503 -1.19292 1.27461 -0.53198 2.71549 -2.85115 0.39633 1.46741 -1.56830 3.13549 -0.00842 -3.13321 -1.02118 1.03721 -0.00333 3.13816 0.00684 -3.13936 -3.13466 0.00233 -0.00241 3.14137 3.13907 -0.00034 -1.50638 1.65412 2.34264 -0.78004 -3.04122 -0.00129 3.04144 0.00536 -0.00686 3.14034 -3.14128 -0.00211 3.14139 0.00279 -0.00173 -3.14110 3.13384 -0.00554 -0.06920 3.11712 3.05439 -0.04247 0.03836 -3.13431 -3.08488 0.02564 -3.13923 -0.00077 0.00012 3.13858 -3.07432 0.05161 0.02342 -3.13383 3.12101 -0.02561 0.01012 -3.13649 1.06188 -3.13998 -1.05786 -0.99593 1.08540 -3.11566 3.11953 -1.08233 0.99980 0.01413 3.13729 -3.11165 0.01152 -0.03054 3.12948 3.11612 -0.00705 0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00006 0.00005 0.00001 0.00007 -0.00007 -0.00009 -0.00006 -0.00001 0.00001 0.00000 -0.00005 -0.00006 -0.00009 -0.00002 -0.00013 -0.00006 -0.00006 0.00001 -0.00002 0.00004 0.00010 0.00005 0.00011 0.00006 0.00010 0.00009 0.00003 0.00002 0.00006 0.00002 -0.00001 -0.00004 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00008 -0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00004 3.31038 3.32378 2.74953 2.75368 3.17612 3.39882 2.53792 2.46808 2.78232 2.57168 2.62891 2.59617 2.68606 1.92286 2.49382 2.54303 2.52085 2.46599 2.53065 2.65816 2.65421 2.65620 2.58133 2.04010 2.62778 2.62298 2.85012 2.06185 2.06185 2.62767 2.04496 2.62912 2.04496 2.04737 2.06463 2.06631 2.06465 2.13268 1.88049 1.86380 1.84376 1.87968 1.84511 2.06623 1.92975 2.22212 2.13132 2.10478 1.93918 2.03092 1.75092 1.78438 2.06383 2.07410 2.13663 2.06774 1.89196 2.06068 2.33053 2.00519 2.18447 2.09353 2.10176 2.13362 2.04765 1.99595 2.13467 2.15256 2.09954 2.06409 2.11872 2.08789 2.06650 2.12839 1.98345 2.07867 2.22107 1.85967 1.88085 1.88038 1.96422 1.96511 1.90924 2.08646 2.08987 2.10675 2.07828 2.09467 2.11022 2.10595 2.08893 2.08816 1.93738 1.89871 1.93793 1.89276 1.90285 1.89315 0.79473 -3.02106 3.10038 -0.71541 -1.19314 1.27425 -0.53166 2.71581 -2.85078 0.39669 1.46774 -1.56798 3.13576 -0.00816 -3.13380 -1.02181 1.03660 -0.00325 3.13825 0.00677 -3.13947 -3.13472 0.00222 -0.00227 3.14152 3.13921 -0.00019 -1.50645 1.65410 2.34271 -0.77993 -3.04131 -0.00137 3.04149 0.00540 -0.00685 3.14040 -3.14135 -0.00220 3.14133 0.00278 -0.00172 -3.14110 3.13379 -0.00560 -0.06929 3.11710 3.05426 -0.04253 0.03830 -3.13430 -3.08490 0.02568 -3.13912 -0.00072 0.00024 3.13864 -3.07422 0.05170 0.02346 -3.13382 3.12107 -0.02558 0.01012 -3.13653 1.06177 -3.14009 -1.05795 -0.99602 1.08531 -3.11574 3.11949 -1.08237 0.99977 0.01414 3.13728 -3.11162 0.01152 -0.03056 3.12948 3.11614 -0.00701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001419 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.923095e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 3 4 5 5 8 8 8 9 9 10 11 11 12 12 14 16 16 17 17 18 19 21 21 21 22 22 23 23 24 25 25 25 18 19 6 7 9 13 20 15 21 10 14 15 16 26 13 13 14 15 20 17 18 19 20 27 22 23 25 28 29 24 30 24 31 32 33 34 35 1.7518 1.7589 1.455 1.4572 1.6807 1.7986 1.343 1.306 1.4724 1.3609 1.3912 1.3738 1.4214 1.0175 1.3197 1.3457 1.334 1.305 1.3392 1.4066 1.4045 1.4056 1.366 1.0796 1.3906 1.388 1.5082 1.0911 1.0911 1.3905 1.0822 1.3913 1.0821 1.0834 1.0926 1.0934 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 9 15 10 10 14 3 3 16 8 13 15 3 3 10 8 8 11 5 5 8 9 9 18 14 14 20 1 1 16 2 2 16 4 4 12 5 5 5 25 25 28 18 18 24 19 19 24 22 22 23 21 21 21 33 33 34 3 3 3 3 3 3 5 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 7 9 13 9 13 13 21 14 15 15 16 26 26 13 14 20 10 11 11 11 17 17 8 12 12 18 19 19 20 27 27 16 22 22 16 23 23 12 17 17 25 28 29 28 29 29 24 30 30 24 31 31 23 32 32 33 34 35 34 35 35 122.1965 107.7447 106.7866 105.6378 107.6972 105.7171 118.386 110.5677 127.3172 122.1151 120.6012 111.1061 116.3633 100.3186 102.2364 118.2482 118.8345 122.4212 118.4741 108.4016 118.0687 133.529 114.8898 125.1605 119.9495 120.4218 122.2448 117.3249 114.359 122.3082 123.3327 120.2953 118.2655 121.3913 119.6274 118.4034 121.9459 113.6435 119.0973 127.2591 106.5506 107.7646 107.7345 112.5435 112.5934 109.3915 119.5461 119.7398 120.708 119.077 120.0151 120.9072 120.6626 119.6864 119.6426 111.0043 108.7863 111.0356 108.4476 109.0255 108.4695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 7 7 13 13 6 6 7 7 9 9 21 21 15 15 15 14 15 10 10 15 15 10 10 14 14 3 3 26 26 8 8 14 14 13 13 20 20 15 15 8 8 11 11 9 9 19 19 9 9 18 18 14 14 27 27 1 1 16 16 2 2 16 16 5 5 5 28 28 28 29 29 29 18 18 30 30 19 19 31 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 13 13 13 13 13 13 15 15 21 21 21 10 10 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 15 15 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 16 26 16 26 16 26 10 11 10 11 10 11 8 12 25 28 29 13 13 11 17 11 17 5 12 5 12 18 19 18 19 3 11 3 10 8 17 5 8 4 17 20 27 20 27 1 22 1 22 2 23 2 23 4 12 4 12 24 30 24 30 24 31 24 31 33 34 35 33 34 35 33 34 35 23 32 23 32 22 32 22 45.5456 -173.0751 177.6527 -40.9681 -68.3495 73.0298 -30.4803 155.5861 -163.3586 22.7079 84.0766 -89.857 179.6505 -0.4823 -179.5196 -58.5094 59.4276 -0.1907 179.8034 0.3918 -179.872 -179.6027 0.1335 -0.1382 179.987 179.8553 -0.0194 -86.3093 94.7742 134.2233 -44.6931 -174.2492 -0.074 174.2615 0.307 -0.3931 179.9279 -179.982 -0.121 179.9886 0.16 -0.0992 -179.972 179.5555 -0.3172 -3.9649 178.5981 175.0036 -2.4334 2.1977 -179.5828 -176.7506 1.4689 -179.8644 -0.044 0.0069 179.8273 -176.1456 2.9571 1.342 -179.5554 178.8204 -1.4671 0.5799 -179.7076 60.8412 -179.9077 -60.6106 -57.0624 62.1887 -178.5143 178.7359 -62.013 57.2841 0.8095 179.7536 -178.2843 0.6598 -1.7495 179.3059 178.5407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452757452 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.1402031999998 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6.759172 3.059777 4.489218 5.912231 2.083338 5.636254 3.243133 2.754029 6.601147 7.755587 4.445472 4.098332 4.778173 8.284072 0.000000 9.095253 4.954121 5.665105 2.626391 5.165697 6.687922 5.730966 3.397024 6.253141 4.444164 2.902891 3.397794 4.103228 2.183420 3.863229 6.800982 1.079574 8.110623 6.361093 2.156872 6.076402 8.877969 7.310260 8.514070 7.448357 5.933113 0.000000 9.434423 6.678550 7.351977 4.546438 2.082930 7.244289 8.397008 3.932557 7.980849 4.676618 6.079014 2.711754 5.830840 4.973724 2.653075 7.591303 5.015138 8.208110 6.938042 3.984885 1.091078 8.198342 6.937223 7.578949 2.174153 8.387053 6.014287 0.000000 9.076651 5.749104 7.318689 4.553437 2.082551 7.358751 8.457619 3.939356 7.571820 4.682613 6.084387 2.717663 5.836531 4.981551 2.658782 6.975127 5.023975 7.625612 6.056035 3.993126 1.091088 7.452446 5.843229 6.589632 2.174769 7.895974 6.023089 1.780854 0.000000 2.822855 5.615291 5.509276 10.680732 7.044267 4.941203 6.712210 7.057784 4.595403 5.950192 7.460659 8.794076 6.287100 7.886226 7.601740 3.412275 9.129210 2.144218 3.857325 9.433457 7.948072 1.082151 3.400042 2.154378 7.479712 5.350746 9.899585 8.889579 8.200166 0.000000 5.616337 2.832644 5.628633 7.540667 4.978719 5.895552 6.840232 5.044169 4.618659 4.720582 5.871893 5.996690 5.248475 5.742630 5.216375 3.417765 6.518750 3.867842 2.144850 6.549919 5.686796 3.401279 1.082149 2.157161 5.813704 4.831107 7.266515 6.709328 5.398601 4.299998 0.000000 4.847251 4.854590 6.323578 9.624561 6.164353 6.076891 7.642675 6.578498 5.312639 5.853637 7.434597 7.787249 6.460357 7.493186 6.775750 3.891416 8.492177 3.384261 3.378068 8.528946 6.785037 2.144636 2.144866 1.083421 6.361956 5.847354 9.317035 7.842930 6.750593 2.479723 2.483007 0.000000 8.311744 7.004355 7.119334 6.786790 2.647338 6.555760 8.380217 4.731599 7.676681 4.768555 6.814571 4.645362 6.070195 6.072639 3.887911 7.045083 6.627516 7.234323 6.615374 5.928774 2.156307 6.993240 6.368927 6.549225 1.092555 8.337635 7.697245 2.512333 3.080146 7.435255 6.355852 6.665411 0.000000 9.555629 7.535478 8.420248 6.804154 3.344094 8.023832 9.691835 5.602551 8.776298 5.917838 7.798949 4.867224 7.222438 6.868728 4.475215 8.020715 7.156720 8.277119 7.318383 6.204656 2.128970 7.862638 6.860234 7.140195 1.093444 9.332413 8.204620 2.511162 2.510761 8.333140 6.568657 7.069047 1.773516 0.000000 7.900169 6.123717 7.082353 6.792520 2.645897 6.678836 8.438519 4.736015 7.248190 4.772247 6.817947 4.649278 6.073616 6.078160 3.891283 6.374014 6.634071 6.563230 5.681838 5.934754 2.156707 6.099097 5.154255 5.371512 1.092569 7.841528 7.704089 3.079977 2.514891 6.592664 4.951743 5.335504 1.779226 1.773771 0.000000 C13H10Cl2FN5O3S 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 0 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7302,.2359,-.8104;.2862,-.1148,2.3689;1.6022,-1.8018,-.9;-5.5018,-1.15,1.0378;-2.5648,1.6605,-1.0334;2.0016,-.988,-2.038;1.7974,-3.2455,-.8713;-1.9,-.4183,-.4502;2.3975,-1.21,.4573;-.6307,-.292,-.9244;-.9508,-2.3635,-.0011;-4.0721,.2481,.0176;-.1451,-1.4806,-.6195;-2.0912,-1.6795,.1049;-2.8989,.5245,-.4826;2.45,.1871,.7134;-3.3555,-1.9813,.6426;3.4606,.9775,.1418;1.5247,.8309,1.5531;-4.2638,-.9652,.551;-3.5799,2.7238,-1.1158;3.5142,2.3505,.3555;1.5766,2.1972,1.7922;2.566,2.9547,1.1736;-2.9207,3.8951,-1.8;2.2439,-1.8117,1.2633;-3.5787,-2.938,1.0902;-4.4272,2.332,-1.6808;-3.8995,2.9577,-.0992;4.3006,2.935,-.1039;.8509,2.6598,2.4483;2.6081,4.0237,1.3449;-2.5915,3.6262,-2.8065;-3.6454,4.7101,-1.8792;-2.061,4.2508,-1.2272; 0.2836076 0.1270070 0.1091801 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= 647 647 647 647 647 MxSgAt= 35 MxSgA2= 35. 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= 634 RedAO= T EigKep= 1.01D-06 NBF= 634 NBsUse= 633 1.00D-06 EigRej= 7.06D-07 NBFU= 633 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= 646 645 646 646 646 MxSgAt= 35 MxSgA2= 35. 1 -1.94104302e+00 3.64398249e+00 1.57599341e+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 17 17 16 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010117554 -0.011687726 0.003371116 0.006280357 0.003985110 -0.012484528 0.004349093 0.005510433 -0.002480191 0.012288367 0.004793348 -0.008785895 -0.006738472 -0.000970759 0.009773690 -0.000844248 -0.006374894 0.014035950 -0.005180251 -0.011163079 -0.011859511 0.006519216 0.004312800 0.001842773 -0.007588649 -0.000133153 -0.004380376 -0.006090651 0.000415042 0.017782866 -0.006899071 -0.007303563 -0.012307106 0.010841547 0.006686455 0.000613631 -0.005786678 -0.007662193 -0.001428933 0.008793138 0.002397425 -0.009594693 0.000976522 -0.000145451 -0.001006776 -0.001846542 0.003688662 0.000846909 -0.001970931 -0.002882727 -0.005848934 0.003234554 0.005363755 0.001173323 -0.001507298 0.000560179 0.005430971 -0.007268358 -0.003165400 0.002301916 0.007625412 0.006662198 0.004602493 -0.001878686 0.000246602 0.004592272 0.002008541 0.004339386 0.000125031 0.000231056 0.003279813 0.003529442 -0.000428609 0.001038759 0.003323603 0.001892956 -0.000606594 -0.000634620 0.000559375 0.000211422 -0.000262356 0.000064427 -0.001737566 -0.001082877 -0.000990782 -0.000156504 -0.001660788 -0.000726855 -0.000624328 0.000477399 0.000614640 0.000533966 -0.000747388 0.000013747 0.000998405 0.000985664 -0.000401685 -0.002253610 -0.000024136 0.001902199 0.001537460 0.000838254 -0.001929827 0.000306329 -0.001058194 0.017782866 0.005404925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2419.61484162551 -2419.61484484330 -0.000003217786 -2419.61484476148 0.000000081819 -2419.61484490053 -0.000000139053 -2419.61484490277 -0.000000002240 -2419.61484490287 -0.000000000105 -2419.61484490282 0.000000000055 -2419.61484490287 -0.000000000050 -2419.61484490279 0.000000000082 -2419.61484490 9 2.412773146576e+03 -1.135975529474e+04 3.700871906731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773987639 LenY= 3773552699 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) PT110004.200S 2022-06-14T09:43:46.000 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 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.269882 0.124573 1.125463 -0.131989 -0.106319 -0.194792 -0.202132 -0.187072 -0.328675 0.272530 0.000241 -0.218536 -0.789636 -0.151024 0.165472 -1.826344 -0.036032 0.832444 1.209833 -0.006990 0.008567 -0.404082 -0.462669 -0.446297 -0.537292 0.395286 0.190645 0.195468 0.193533 0.186080 0.185374 0.178050 0.164250 0.171962 0.160227 -0.00000 -101.57442 -101.56480 -89.09965 -24.71995 -19.20200 -19.14981 -19.14821 -14.45178 -14.38224 -14.37719 -14.35347 -14.34442 -10.35697 -10.32915 -10.29188 -10.28471 -10.26328 -10.26061 -10.25679 -10.24099 -10.21125 -10.20125 -10.20070 -10.19956 -10.16653 -9.48940 -9.47954 -8.16056 -7.25396 -7.24432 -7.24423 -7.24379 -7.23438 -7.23377 -6.12329 -6.12294 -6.12193 -1.26476 -1.15900 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0.15449 0.15851 0.16167 0.16579 0.16777 0.16996 0.17217 0.17580 0.17863 0.18094 0.18210 0.18413 0.18966 0.19553 0.19618 0.19940 0.20277 0.20628 0.20886 0.21070 0.21192 0.21356 0.21763 0.21978 0.22181 0.22565 0.22820 0.22983 0.23274 0.23715 0.23870 0.23990 0.24484 0.24564 0.25066 0.25208 0.25924 0.26015 0.26370 0.26657 0.26801 0.27097 0.27167 0.27557 0.27677 0.27977 0.28123 0.28437 0.28931 0.29407 0.29575 0.29958 0.30450 0.31126 0.31311 0.31542 0.31840 0.32035 0.32358 0.32584 0.33053 0.33672 0.34046 0.34116 0.34531 0.35350 0.35627 0.36026 0.36238 0.36935 0.37658 0.37947 0.38088 0.38716 0.39377 0.39897 0.40441 0.40862 0.41347 0.41859 0.42451 0.43058 0.43494 0.44187 0.44386 0.45291 0.46168 0.46571 0.46945 0.47690 0.48228 0.48785 0.49562 0.49897 0.50240 0.51167 0.51482 0.52380 0.52982 0.53211 0.53856 0.54471 0.55347 0.56054 0.56494 0.56845 0.57363 0.58435 0.59340 0.59580 0.60239 0.61007 0.61267 0.61704 0.62727 0.63608 0.64219 0.64426 0.65358 0.65702 0.66286 0.66868 0.67265 0.68103 0.68300 0.68697 0.69761 0.70331 0.70660 0.70965 0.71217 0.72505 0.72916 0.73394 0.74318 0.75078 0.75922 0.76749 0.76915 0.79583 0.80106 0.81101 0.81645 0.82510 0.82839 0.83027 0.83489 0.84475 0.84540 0.85445 0.86698 0.86763 0.87427 0.87816 0.88527 0.88955 0.89524 0.89995 0.90878 0.91224 0.91963 0.92292 0.92775 0.93366 0.94065 0.94427 0.94934 0.95579 0.95648 0.96746 0.97533 0.98298 0.98708 0.99283 0.99637 1.00589 1.01612 1.01754 1.02391 1.02729 1.03025 1.03971 1.04425 1.05104 1.05886 1.07577 1.08788 1.09045 1.09751 1.10374 1.11667 1.11999 1.13212 1.14340 1.15279 1.16108 1.16402 1.17640 1.18244 1.19365 1.20796 1.21663 1.21997 1.23231 1.24074 1.24772 1.25387 1.26096 1.26387 1.27191 1.27890 1.28577 1.29819 1.30986 1.32287 1.32882 1.33745 1.34599 1.35874 1.37164 1.38826 1.41412 1.41826 1.42568 1.43656 1.44828 1.45796 1.48006 1.49131 1.49718 1.51284 1.52036 1.52697 1.52742 1.53258 1.55570 1.56000 1.56442 1.56672 1.58492 1.60100 1.60795 1.61189 1.61497 1.62570 1.64043 1.64490 1.64790 1.65239 1.66298 1.67666 1.69000 1.70904 1.71198 1.72258 1.73688 1.74124 1.76059 1.77582 1.78243 1.79348 1.80576 1.82185 1.82852 1.83429 1.83623 1.84537 1.86687 1.87847 1.88606 1.89217 1.90052 1.90573 1.91187 1.93435 1.95376 1.96760 1.97321 1.97682 1.97982 1.98572 2.00630 2.00800 2.01335 2.02521 2.03367 2.04913 2.07201 2.08239 2.09758 2.14177 2.14791 2.17810 2.17881 2.18616 2.19490 2.20156 2.23195 2.26995 2.27281 2.28372 2.29505 2.29878 2.30046 2.33831 2.34950 2.35867 2.37883 2.39662 2.41323 2.41999 2.42483 2.44314 2.45221 2.45840 2.46401 2.46899 2.49285 2.50147 2.51474 2.53488 2.55876 2.55929 2.56290 2.57450 2.59191 2.60349 2.63099 2.63751 2.64111 2.65606 2.66064 2.66924 2.67419 2.68694 2.70134 2.70729 2.72379 2.72924 2.73938 2.75350 2.75960 2.77106 2.77941 2.79482 2.80212 2.80711 2.81068 2.81627 2.82010 2.82536 2.82845 2.84267 2.85071 2.85780 2.86623 2.87949 2.88523 2.90055 2.90583 2.91327 2.93636 2.96219 2.96379 2.98024 2.99442 3.00875 3.01908 3.02125 3.03589 3.05824 3.08672 3.10086 3.13528 3.15245 3.17242 3.20562 3.22784 3.25136 3.25389 3.27630 3.29897 3.33542 3.35190 3.36952 3.39077 3.43960 3.45601 3.51839 3.52535 3.54280 3.56407 3.59753 3.64280 3.68391 3.71570 3.75511 3.76551 3.77514 3.79557 3.81589 3.82075 3.82557 3.92600 3.92850 3.94803 3.96598 3.97972 3.99170 3.99996 4.01295 4.02384 4.04652 4.09246 4.10770 4.13331 4.22707 4.25778 4.31243 4.43653 4.44715 4.65772 4.74402 4.81680 4.83887 4.88340 5.00262 5.01193 5.03805 5.07602 5.08274 5.11351 5.16210 5.29453 5.30201 5.38179 5.43424 5.84049 6.29961 6.41074 6.74914 8.20633 9.79798 9.85943 17.36327 17.43258 17.57412 23.46753 23.68500 23.83119 23.84700 23.86550 23.86869 23.92706 23.94388 23.97965 23.98913 24.05277 24.11461 24.15249 25.90195 26.17288 26.24697 26.36529 26.67381 26.76950 35.46756 35.52898 35.54555 35.68390 35.69429 49.86743 49.91399 49.94905 66.78891 189.32123 215.79470 215.86926 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 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.273452 0.094221 1.021620 -0.131851 -0.114616 -0.183281 -0.217760 -0.135054 -0.279382 0.290143 0.027753 -0.212185 -0.695072 0.406507 0.107794 -2.093185 -0.677070 0.882958 1.219428 0.040553 0.006202 -0.346389 -0.289938 -0.490927 -0.525710 0.372572 0.196301 0.196463 0.196939 0.189550 0.188259 0.181644 0.164116 0.174492 0.161451 -0.00000 -2.15323121e+00 3.58455212e+00 1.80554067e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4730 9.1110 4.5892 11.5769 -163.9244 -153.1382 -166.7642 7.2132 18.1566 -6.8299 -2.6488 8.1374 -5.4886 7.2132 18.1566 -6.8299 -15.0902 140.0546 7.8835 -54.3387 67.9309 -15.6061 -33.2593 8.9796 23.7395 10.3517 -8653.0979 -3224.6040 -1557.1777 -65.2004 145.2181 85.4388 -81.1053 -11.7817 -33.0441 -1609.9309 -1600.7344 -751.2555 -106.0493 79.2614 -27.3753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2419.6148449 9.025E-9 1.114E-5 5.5945771,-9.8396751,4.245098,-10.1193741,4.3128629,8.4415877 C01 [X(C13H10Cl2F1N5O3S1)] 1.6972201 4.0971096 1.038524 -0.000007146 0.000000481 0.000010559 0.000002888 -0.000004524 -0.000004884 0.000014039 0.000034921 0.000013287 -0.000002567 -0.000002418 -0.000008069 0.000006984 -0.000012614 0.000013881 0.000003277 -0.000007268 0.000015916 -0.000006626 -0.000031931 0.000001465 0.000016213 0.000009956 -0.000018958 -0.000002940 -0.000011621 -0.000007226 -0.000016847 -0.000003255 -0.000028526 -0.000008264 0.000007127 0.000027748 -0.000012809 -0.000008072 -0.000001965 0.000012318 -0.000004247 0.000014714 -0.000015927 -0.000018393 0.000027665 -0.000002794 -0.000003087 -0.000025872 0.000006504 -0.000023911 -0.000008341 0.000003202 0.000004318 -0.000006351 0.000011606 0.000016765 0.000009695 -0.000013619 0.000001200 0.000013672 0.000001142 -0.000008557 0.000002501 -0.000001904 0.000019910 -0.000008645 -0.000005378 -0.000009206 0.000004839 0.000002662 0.000004309 -0.000008628 0.000003254 0.000008416 -0.000000897 0.000000095 0.000009737 -0.000012730 0.000001555 -0.000003568 0.000013963 -0.000001654 -0.000012437 0.000000945 0.000000331 0.000003785 -0.000002151 -0.000000243 0.000002083 -0.000007496 0.000004991 0.000005853 0.000001809 -0.000002771 -0.000000782 -0.000003344 0.000000946 0.000005438 -0.000004002 0.000003562 0.000011084 -0.000003302 0.000002889 0.000010742 -0.000005427 0.000003033 0.000009766 -0.000005844 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1582,-1.3298,1.9849;-1.0115,1.6456,-1.3654;-1.3162,-2.1037,-.3104;4.8111,1.1597,-2.8508;2.8989,.9065,1.2838;-1.2706,-2.4782,1.0948;-1.6089,-3.0689,-1.362;1.9404,-.166,-.4582;-2.4639,-.8876,-.4794;.9036,-.6831,.2556;.7658,-1.3056,-1.9443;3.8861,1.0474,-.8084;.2651,-1.3382,-.6956;1.8554,-.551,-1.7924;2.9587,.6292,.0089;-2.5,.2047,.4295;2.8549,-.1039,-2.6753;-3.2156,.1043,1.6339;-1.8528,1.4237,.1631;3.8119,.6782,-2.0935;3.9569,1.7476,1.8676;-3.2408,1.1496,2.5507;-1.885,2.4834,1.059;-2.5677,2.3315,2.2617;3.6356,1.8857,3.3347;-2.6201,-.6648,-1.4599;2.8557,-.3609,-3.7238;4.912,1.2496,1.6937;3.947,2.705,1.3444;-3.795,1.0408,3.4738;-1.3796,3.4099,.8199;-2.5892,3.1488,2.9726;3.6307,.9108,3.8279;4.4012,2.508,3.8058;2.6637,2.3632,3.48; Gaussian 16 GINC-BELVIS18 APULGAR Optimization diclosulam CONF82 octanol EM64L-G16RevC.01 99 C1[X(C13H10Cl2FN5O3S)] 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 0 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1582,-1.3298,1.9849;-1.0115,1.6456,-1.3654;-1.3162,-2.1037,-.3104;4.8111,1.1597,-2.8508;2.8989,.9065,1.2838;-1.2706,-2.4782,1.0948;-1.6089,-3.0689,-1.362;1.9404,-.166,-.4582;-2.4639,-.8876,-.4794;.9036,-.6831,.2556;.7658,-1.3056,-1.9443;3.8861,1.0474,-.8084;.2651,-1.3382,-.6956;1.8554,-.551,-1.7924;2.9587,.6292,.0089;-2.5,.2047,.4295;2.8549,-.1039,-2.6753;-3.2156,.1043,1.6339;-1.8528,1.4237,.1631;3.8119,.6782,-2.0935;3.9569,1.7476,1.8676;-3.2408,1.1496,2.5507;-1.885,2.4834,1.059;-2.5677,2.3315,2.2617;3.6356,1.8857,3.3347;-2.6201,-.6648,-1.4599;2.8557,-.3609,-3.7238;4.912,1.2496,1.6937;3.947,2.705,1.3444;-3.795,1.0408,3.4738;-1.3796,3.4099,.8199;-2.5892,3.1488,2.9726;3.6307,.9108,3.8279;4.4012,2.508,3.8058;2.6637,2.3632,3.48; Optimization diclosulam CONF82 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 35 35 32 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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/gaussian_results/herbicidas/triazolopyrimidine/diclosulam/octanol/CONF82/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 1 2 3 3 3 3 4 5 5 8 8 8 9 9 10 11 11 12 12 14 16 16 17 17 18 19 21 21 21 22 22 23 23 24 25 25 25 18 19 6 7 9 13 20 15 21 10 14 15 16 26 13 13 14 15 20 17 18 19 20 27 22 23 25 28 29 24 30 24 31 32 33 34 35 1.7518 1.7589 1.455 1.4572 1.6807 1.7986 1.343 1.306 1.4724 1.3609 1.3912 1.3738 1.4214 1.0175 1.3197 1.3457 1.334 1.305 1.3392 1.4066 1.4045 1.4056 1.366 1.0796 1.3906 1.388 1.5082 1.0911 1.0911 1.3905 1.0822 1.3913 1.0821 1.0834 1.0926 1.0934 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 9 15 10 10 14 3 3 16 8 13 15 3 3 10 8 8 11 5 5 8 9 9 18 14 14 20 1 1 16 2 2 16 4 4 12 5 5 5 25 25 28 18 18 24 19 19 24 22 22 23 21 21 21 33 33 34 3 3 3 3 3 3 5 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 7 9 13 9 13 13 21 14 15 15 16 26 26 13 14 20 10 11 11 11 17 17 8 12 12 18 19 19 20 27 27 16 22 22 16 23 23 12 17 17 25 28 29 28 29 29 24 30 30 24 31 31 23 32 32 33 34 35 34 35 35 122.1965 107.7447 106.7866 105.6378 107.6972 105.7171 118.386 110.5677 127.3172 122.1151 120.6012 111.1061 116.3633 100.3186 102.2364 118.2482 118.8345 122.4212 118.4741 108.4016 118.0687 133.529 114.8898 125.1605 119.9495 120.4218 122.2448 117.3249 114.359 122.3082 123.3327 120.2953 118.2655 121.3913 119.6274 118.4034 121.9459 113.6435 119.0973 127.2591 106.5506 107.7646 107.7345 112.5435 112.5934 109.3915 119.5461 119.7398 120.708 119.077 120.0151 120.9072 120.6626 119.6864 119.6426 111.0043 108.7863 111.0356 108.4476 109.0255 108.4695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 7 7 13 13 6 6 7 7 9 9 21 21 15 15 15 14 15 10 10 15 15 10 10 14 14 3 3 26 26 8 8 14 14 13 13 20 20 15 15 8 8 11 11 9 9 19 19 9 9 18 18 14 14 27 27 1 1 16 16 2 2 16 16 5 5 5 28 28 28 29 29 29 18 18 30 30 19 19 31 31 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 13 13 13 13 13 13 15 15 21 21 21 10 10 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 15 15 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 16 26 16 26 16 26 10 11 10 11 10 11 8 12 25 28 29 13 13 11 17 11 17 5 12 5 12 18 19 18 19 3 11 3 10 8 17 5 8 4 17 20 27 20 27 1 22 1 22 2 23 2 23 4 12 4 12 24 30 24 30 24 31 24 31 33 34 35 33 34 35 33 34 35 23 32 23 32 22 32 22 32 45.5456 -173.0751 177.6527 -40.9681 -68.3495 73.0298 -30.4803 155.5861 -163.3586 22.7079 84.0766 -89.857 179.6505 -0.4823 -179.5196 -58.5094 59.4276 -0.1907 179.8034 0.3918 -179.872 -179.6027 0.1335 -0.1382 179.987 179.8553 -0.0194 -86.3093 94.7742 134.2233 -44.6931 -174.2492 -0.074 174.2615 0.307 -0.3931 179.9279 -179.982 -0.121 179.9886 0.16 -0.0992 -179.972 179.5555 -0.3172 -3.9649 178.5981 175.0036 -2.4334 2.1977 -179.5828 -176.7506 1.4689 -179.8644 -0.044 0.0069 179.8273 -176.1456 2.9571 1.342 -179.5554 178.8204 -1.4671 0.5799 -179.7076 60.8412 -179.9077 -60.6106 -57.0624 62.1887 -178.5143 178.7359 -62.013 57.2841 0.8095 179.7536 -178.2843 0.6598 -1.7495 179.3059 178.5407 -0.4039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00268 0.00376 0.00510 0.01074 0.01189 0.01296 0.01568 0.01596 0.01657 0.01704 0.01800 0.01998 0.02174 0.02189 0.02306 0.02339 0.02460 0.02809 0.02831 0.03511 0.03592 0.04292 0.04367 0.04442 0.04483 0.04859 0.05125 0.05476 0.06259 0.09372 0.09924 0.10980 0.11135 0.11152 0.11805 0.12079 0.12127 0.12184 0.12545 0.13421 0.15090 0.15129 0.15852 0.16607 0.16683 0.16979 0.17927 0.18432 0.19001 0.19077 0.19353 0.19781 0.20172 0.21646 0.22144 0.22970 0.23232 0.23556 0.24268 0.25195 0.25432 0.25445 0.25983 0.27793 0.28549 0.29921 0.32347 0.33192 0.33523 0.33688 0.33739 0.34366 0.34996 0.35207 0.35901 0.36033 0.36282 0.36297 0.37010 0.37537 0.38669 0.40485 0.40764 0.43143 0.44342 0.44547 0.46167 0.46993 0.48361 0.48419 0.51140 0.51571 0.52294 0.54201 0.58945 0.59744 0.60334 0.62785 Angle between quadratic step and forces= 77.38 degrees. 1 2 0.00171556 0.00000075 0.00000029 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 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 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 3.31035 3.32376 2.74950 2.75364 3.17611 3.39885 2.53793 2.46803 2.78237 2.57170 2.62895 2.59618 2.68606 1.92287 2.49385 2.54307 2.52086 2.46604 2.53063 2.65813 2.65421 2.65620 2.58135 2.04010 2.62779 2.62298 2.85011 2.06184 2.06186 2.62766 2.04497 2.62912 2.04497 2.04737 2.06463 2.06631 2.06466 2.13273 1.88050 1.86378 1.84373 1.87967 1.84511 2.06623 1.92977 2.22210 2.13131 2.10489 1.93917 2.03092 1.75089 1.78436 2.06382 2.07405 2.13665 2.06776 1.89196 2.06069 2.33052 2.00520 2.18446 2.09351 2.10176 2.13358 2.04771 1.99594 2.13468 2.15256 2.09955 2.06412 2.11868 2.08789 2.06653 2.12836 1.98345 2.07864 2.22109 1.85966 1.88085 1.88032 1.96425 1.96513 1.90924 2.08647 2.08985 2.10675 2.07829 2.09466 2.11023 2.10596 2.08892 2.08816 1.93739 1.89868 1.93794 1.89277 1.90285 1.89315 0.79492 -3.02073 3.10062 -0.71503 -1.19292 1.27461 -0.53198 2.71549 -2.85115 0.39633 1.46741 -1.56830 3.13549 -0.00842 -3.13321 -1.02118 1.03721 -0.00333 3.13816 0.00684 -3.13936 -3.13466 0.00233 -0.00241 3.14137 3.13907 -0.00034 -1.50638 1.65412 2.34264 -0.78004 -3.04122 -0.00129 3.04144 0.00536 -0.00686 3.14034 -3.14128 -0.00211 3.14139 0.00279 -0.00173 -3.14110 3.13384 -0.00554 -0.06920 3.11712 3.05439 -0.04247 0.03836 -3.13431 -3.08488 0.02564 -3.13923 -0.00077 0.00012 3.13858 -3.07432 0.05161 0.02342 -3.13383 3.12101 -0.02561 0.01012 -3.13649 1.06188 -3.13998 -1.05786 -0.99593 1.08540 -3.11566 3.11953 -1.08233 0.99980 0.01413 3.13729 -3.11165 0.01152 -0.03054 3.12948 3.11612 -0.00705 0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00001 -0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00089 -0.00081 -0.00096 -0.00088 -0.00094 -0.00086 0.00138 0.00142 0.00145 0.00149 0.00136 0.00140 0.00045 0.00053 -0.00084 -0.00090 -0.00087 0.00009 0.00037 -0.00005 -0.00014 -0.00031 -0.00040 0.00021 0.00014 0.00052 0.00044 0.00007 0.00003 -0.00004 -0.00008 -0.00007 -0.00012 0.00006 0.00009 -0.00002 0.00010 -0.00027 -0.00019 -0.00009 -0.00011 0.00012 0.00002 -0.00001 -0.00010 -0.00016 -0.00011 -0.00012 -0.00007 -0.00001 0.00007 -0.00005 0.00003 0.00012 0.00014 0.00021 0.00023 0.00011 0.00012 0.00006 0.00007 0.00010 0.00005 0.00002 -0.00002 -0.00020 -0.00023 -0.00022 -0.00014 -0.00017 -0.00015 -0.00016 -0.00019 -0.00017 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 3.31040 3.32379 2.74952 2.75368 3.17608 3.39881 2.53793 2.46806 2.78239 2.57172 2.62890 2.59616 2.68605 1.92286 2.49379 2.54304 2.52084 2.46601 2.53062 2.65818 2.65422 2.65620 2.58135 2.04010 2.62777 2.62298 2.85010 2.06184 2.06184 2.62768 2.04496 2.62912 2.04496 2.04737 2.06463 2.06632 2.06465 2.13266 1.88046 1.86383 1.84380 1.87966 1.84512 2.06622 1.92975 2.22210 2.13134 2.10474 1.93930 2.03097 1.75091 1.78438 2.06383 2.07416 2.13656 2.06775 1.89197 2.06067 2.33054 2.00521 2.18446 2.09351 2.10175 2.13365 2.04764 1.99594 2.13468 2.15256 2.09952 2.06410 2.11873 2.08789 2.06649 2.12840 1.98346 2.07865 2.22108 1.85965 1.88081 1.88036 1.96423 1.96514 1.90927 2.08646 2.08987 2.10674 2.07828 2.09467 2.11023 2.10595 2.08893 2.08816 1.93739 1.89870 1.93796 1.89273 1.90285 1.89314 0.79403 -3.02154 3.09967 -0.71591 -1.19386 1.27375 -0.53060 2.71691 -2.84970 0.39781 1.46878 -1.56690 3.13594 -0.00789 -3.13405 -1.02208 1.03634 -0.00324 3.13853 0.00679 -3.13950 -3.13496 0.00193 -0.00220 3.14151 3.13958 0.00011 -1.50631 1.65415 2.34260 -0.78012 -3.04129 -0.00141 3.04149 0.00545 -0.00688 3.14043 -3.14155 -0.00230 3.14130 0.00269 -0.00162 -3.14108 3.13383 -0.00564 -0.06936 3.11701 3.05427 -0.04254 0.03835 -3.13424 -3.08493 0.02567 -3.13911 -0.00063 0.00034 3.13881 -3.07421 0.05173 0.02348 -3.13377 3.12110 -0.02555 0.01014 -3.13651 1.06167 -3.14021 -1.05807 -0.99606 1.08523 -3.11581 3.11937 -1.08252 0.99962 0.01412 3.13728 -3.11166 0.01150 -0.03057 3.12945 3.11614 -0.00704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.007091 0.001716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.758432e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 659 A 634 A 634 1028 659 103 103 2826.5389142112 35 35 35 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 -0.0444023442 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.475390 0.000000 3.734239 3.906825 0.000000 10.489506 6.028646 7.392309 0.000000 7.436090 4.780745 5.419332 4.562360 0.000000 3.232612 4.808934 1.454973 8.110977 5.373632 0.000000 4.552536 4.752237 1.457164 7.830282 6.566904 2.549430 0.000000 6.672140 3.580357 3.792375 3.965105 2.259084 4.250741 4.673505 0.000000 3.023093 3.051466 1.680726 7.920834 5.923387 2.536216 2.503695 4.463107 0.000000 5.388035 3.423178 2.695549 5.321060 2.750427 2.941722 3.823853 1.360887 3.452836 0.000000 6.299629 3.493331 2.764292 4.823181 4.456820 3.841609 3.014593 2.210555 3.570954 2.290413 0.000000 8.841091 4.965334 6.102540 2.244897 2.317669 6.530164 6.888077 2.319586 6.646397 3.608582 4.069728 0.000000 5.172168 3.313872 1.798593 5.616909 3.986585 2.619818 2.636601 2.058392 2.774443 1.319689 1.345735 4.337630 0.000000 7.144075 3.636794 3.829599 3.575301 3.560327 4.671338 4.304213 1.391178 4.526942 2.262218 1.333983 2.765322 2.086020 0.000000 7.641523 4.322519 5.083818 3.448275 1.306024 5.359263 6.034786 1.373840 5.651844 2.450777 3.516664 1.304972 3.409129 2.419700 0.000000 2.742953 2.741103 2.697683 8.069918 5.510878 3.025239 3.836695 4.543449 1.421402 3.521743 4.310586 6.559299 3.360396 4.947409 5.491268 0.000000 8.509098 4.441340 5.195203 2.335353 4.086217 6.072136 5.517412 2.399061 5.807399 3.568401 2.518482 2.423677 3.485665 1.406624 2.784483 6.197572 0.000000 1.751764 4.028591 3.501928 9.254889 6.176750 3.277699 4.650468 5.570884 2.452542 4.414434 5.535590 7.568863 4.429769 6.154945 6.406040 1.404546 7.447380 0.000000 4.026859 1.758856 3.599266 7.318531 4.909389 4.053638 4.750709 4.159607 2.475488 3.470585 4.329819 5.832734 3.584876 4.634025 4.879106 1.405603 5.705524 2.400199 0.000000 9.175407 4.973012 6.100433 1.343013 3.505941 6.779326 6.630289 2.624677 6.666495 3.978621 3.638125 1.339151 4.312693 2.330135 2.269468 6.813896 1.365992 7.975448 6.143048 0.000000 8.679903 5.928588 6.883458 4.830947 1.472365 6.766203 8.037922 3.624595 7.326632 4.222502 5.833974 2.766961 5.451726 4.805790 2.387872 6.792680 5.027959 7.362050 6.063311 4.105454 0.000000 2.703602 4.533408 4.740663 9.695776 6.273701 4.377487 5.980682 6.134303 3.732957 5.079552 6.502721 7.879470 5.386921 6.908329 6.720459 2.437435 8.126481 1.390565 2.775252 8.457571 7.254750 0.000000 4.534925 2.709750 4.820819 7.866135 5.042102 4.999649 6.063496 4.894453 3.750336 4.295153 5.513873 6.233375 4.722968 5.597179 5.291697 2.442734 6.565507 2.785821 1.388021 6.756590 5.943384 2.417083 0.000000 4.001488 4.006035 5.277626 9.053028 5.733322 5.116447 6.573872 5.827491 4.229275 5.016212 6.483148 7.261293 5.498879 6.656454 6.205980 2.808011 7.727242 2.402942 2.395668 7.899406 6.562619 1.390495 1.391271 0.000000 8.538430 6.613896 7.329487 6.337872 2.389083 6.937617 8.608816 4.633475 7.709812 4.852074 6.803424 4.234424 6.164082 5.949222 3.619040 6.993601 6.378690 7.280351 6.355679 5.563634 1.508214 6.959904 6.001062 6.311188 0.000000 3.830757 2.816831 2.256524 7.777223 6.360459 3.411181 2.609941 4.695799 1.017541 3.919138 3.479878 6.759172 3.059777 4.489218 5.912231 2.083338 5.636254 3.243133 2.754029 6.601147 7.755587 4.445472 4.098332 4.778173 8.284072 0.000000 9.095253 4.954121 5.665105 2.626391 5.165697 6.687922 5.730966 3.397024 6.253141 4.444164 2.902891 3.397794 4.103228 2.183420 3.863229 6.800982 1.079574 8.110623 6.361093 2.156872 6.076402 8.877969 7.310260 8.514070 7.448357 5.933113 0.000000 9.434423 6.678550 7.351977 4.546438 2.082930 7.244289 8.397008 3.932557 7.980849 4.676618 6.079014 2.711754 5.830840 4.973724 2.653075 7.591303 5.015138 8.208110 6.938042 3.984885 1.091078 8.198342 6.937223 7.578949 2.174153 8.387053 6.014287 0.000000 9.076651 5.749104 7.318689 4.553437 2.082551 7.358751 8.457619 3.939356 7.571820 4.682613 6.084387 2.717663 5.836531 4.981551 2.658782 6.975127 5.023975 7.625612 6.056035 3.993126 1.091088 7.452446 5.843229 6.589632 2.174769 7.895974 6.023089 1.780854 0.000000 2.822855 5.615291 5.509276 10.680732 7.044267 4.941203 6.712210 7.057784 4.595403 5.950192 7.460659 8.794076 6.287100 7.886226 7.601740 3.412275 9.129210 2.144218 3.857325 9.433457 7.948072 1.082151 3.400042 2.154378 7.479712 5.350746 9.899585 8.889579 8.200166 0.000000 5.616337 2.832644 5.628633 7.540667 4.978719 5.895552 6.840232 5.044169 4.618659 4.720582 5.871893 5.996690 5.248475 5.742630 5.216375 3.417765 6.518750 3.867842 2.144850 6.549919 5.686796 3.401279 1.082149 2.157161 5.813704 4.831107 7.266515 6.709328 5.398601 4.299998 0.000000 4.847251 4.854590 6.323578 9.624561 6.164353 6.076891 7.642675 6.578498 5.312639 5.853637 7.434597 7.787249 6.460357 7.493186 6.775750 3.891416 8.492177 3.384261 3.378068 8.528946 6.785037 2.144636 2.144866 1.083421 6.361956 5.847354 9.317035 7.842930 6.750593 2.479723 2.483007 0.000000 8.311744 7.004355 7.119334 6.786790 2.647338 6.555760 8.380217 4.731599 7.676681 4.768555 6.814571 4.645362 6.070195 6.072639 3.887911 7.045083 6.627516 7.234323 6.615374 5.928774 2.156307 6.993240 6.368927 6.549225 1.092555 8.337635 7.697245 2.512333 3.080146 7.435255 6.355852 6.665411 0.000000 9.555629 7.535478 8.420248 6.804154 3.344094 8.023832 9.691835 5.602551 8.776298 5.917838 7.798949 4.867224 7.222438 6.868728 4.475215 8.020715 7.156720 8.277119 7.318383 6.204656 2.128970 7.862638 6.860234 7.140195 1.093444 9.332413 8.204620 2.511162 2.510761 8.333140 6.568657 7.069047 1.773516 0.000000 7.900169 6.123717 7.082353 6.792520 2.645897 6.678836 8.438519 4.736015 7.248190 4.772247 6.817947 4.649278 6.073616 6.078160 3.891283 6.374014 6.634071 6.563230 5.681838 5.934754 2.156707 6.099097 5.154255 5.371512 1.092569 7.841528 7.704089 3.079977 2.514891 6.592664 4.951743 5.335504 1.779226 1.773771 0.000000 C13H10Cl2FN5O3S 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 0 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7302,.2359,-.8104;.2862,-.1148,2.3689;1.6022,-1.8018,-.9;-5.5018,-1.15,1.0378;-2.5648,1.6605,-1.0334;2.0016,-.988,-2.038;1.7974,-3.2455,-.8713;-1.9,-.4183,-.4502;2.3975,-1.21,.4573;-.6307,-.292,-.9244;-.9508,-2.3635,-.0011;-4.0721,.2481,.0176;-.1451,-1.4806,-.6195;-2.0912,-1.6795,.1049;-2.8989,.5245,-.4826;2.45,.1871,.7134;-3.3555,-1.9813,.6426;3.4606,.9775,.1418;1.5247,.8309,1.5531;-4.2638,-.9652,.551;-3.5799,2.7238,-1.1158;3.5142,2.3505,.3555;1.5766,2.1972,1.7922;2.566,2.9547,1.1736;-2.9207,3.8951,-1.8;2.2439,-1.8117,1.2633;-3.5787,-2.938,1.0902;-4.4272,2.332,-1.6808;-3.8995,2.9577,-.0992;4.3006,2.935,-.1039;.8509,2.6598,2.4483;2.6081,4.0237,1.3449;-2.5915,3.6262,-2.8065;-3.6454,4.7101,-1.8792;-2.061,4.2508,-1.2272; 0.2836076 0.1270070 0.1091801 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= 634 RedAO= T EigKep= 1.01D-06 NBF= 634 NBsUse= 633 1.00D-06 EigRej= 7.06D-07 NBFU= 633 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= 647 647 647 647 647 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -2419.61484490274 -2419.61484490281 -0.000000000074 -2419.61484490 2 2.412773146464e+03 -1.135975529416e+04 3.700871906260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773987639 LenY= 3773552699 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 3.04D+02 6.49D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 8.50D+01 1.57D+00. 105 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 6.61D-01 6.14D-02. 105 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 7.55D-03 5.61D-03. 105 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 3.72D-05 3.61D-04. 101 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 7.86D-08 1.61D-05. 70 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 1.37D-10 6.40D-07. 7 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.97D-13 2.34D-08. 1 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 3.26D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 704 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.477 1.131 357.051 -61.480 -8.765 245.062 420.912 -3.633 423.054 -81.030 -20.342 294.716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89276.500S 2022-06-14T11:16:52.000 -101.57442 -101.56480 -89.09965 -24.71995 -19.20200 -19.14981 -19.14821 -14.45178 -14.38224 -14.37719 -14.35347 -14.34442 -10.35697 -10.32915 -10.29188 -10.28471 -10.26328 -10.26061 -10.25679 -10.24099 -10.21125 -10.20125 -10.20070 -10.19956 -10.16653 -9.48940 -9.47954 -8.16056 -7.25396 -7.24432 -7.24423 -7.24379 -7.23438 -7.23377 -6.12329 -6.12294 -6.12193 -1.26476 -1.15900 -1.15217 -1.11316 -1.04592 -1.00387 -0.97701 -0.94951 -0.90837 -0.89263 -0.89011 -0.84197 -0.82509 -0.78661 -0.77423 -0.75060 -0.73994 -0.70347 -0.68869 -0.65668 -0.63773 -0.63152 -0.61987 -0.60939 -0.58765 -0.57306 -0.56418 -0.55639 -0.54741 -0.53129 -0.51651 -0.51046 -0.50398 -0.50283 -0.49695 -0.48430 -0.47859 -0.46652 -0.45321 -0.44215 -0.43778 -0.42891 -0.42785 -0.40431 -0.39922 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.273452 0.094221 1.021620 -0.131851 -0.114616 -0.183281 -0.217759 -0.135054 -0.279382 0.290143 0.027753 -0.212185 -0.695072 0.406507 0.107794 -2.093185 -0.677070 0.882958 1.219428 0.040553 0.006202 -0.346389 -0.289938 -0.490927 -0.525710 0.372572 0.196301 0.196463 0.196939 0.189550 0.188259 0.181644 0.164116 0.174492 0.161451 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C 0.273452 0.094221 1.021620 -0.131851 -0.114616 -0.183281 -0.217759 -0.135054 0.093189 0.290143 0.027753 -0.212185 -0.695072 0.406507 0.107794 -2.093185 -0.480769 0.882958 1.219428 0.040553 0.399605 -0.156840 -0.101679 -0.309284 -0.025651 -0.00000 -2.15323122e+00 3.58455201e+00 1.80554074e+00 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0.320343e+09 8.505615 19.584902 0.138396e+08 7.141124 16.443045 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4730 9.1110 4.5892 11.5769 -163.9244 -153.1382 -166.7642 7.2132 18.1566 -6.8299 -2.6488 8.1374 -5.4886 7.2132 18.1566 -6.8299 -15.0902 140.0546 7.8835 -54.3387 67.9309 -15.6061 -33.2593 8.9796 23.7395 10.3517 -8653.0980 -3224.6040 -1557.1777 -65.2004 145.2181 85.4388 -81.1053 -11.7817 -33.0441 -1609.9309 -1600.7344 -751.2555 -106.0493 79.2614 -27.3753 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2419.6148449 2.897E-9 1.114E-5 0.2338694 0.2560671 -2419.3587778 -2419.3578336 -2419.4352846 5.5945759,-9.8396741,4.2450982,-10.1193741,4.3128635,8.4415885 C01 [X(C13H10Cl2F1N5O3S1)] 1.6972201 4.0971096 1.0385239 -0.3726654 -0.4485026 0.1436684 -0.4431216 -0.6465499 0.1774838 0.1339909 0.1735691 -0.1192587 -0.3056634 -0.0893461 0.3713288 -0.0592999 -0.1365982 0.0778428 0.3930135 0.1156833 -0.7334989 3.0646821 0.1705433 -0.1665523 0.0607351 3.282799 0.4444571 0.0024155 -0.053243 2.5353866 -1.2804155 -0.5153566 0.6535743 -0.5502591 -0.4575256 0.2952089 0.7199713 0.3042807 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0.000000331 0.000003785 -0.000002151 -0.000000244 0.000002082 -0.000007496 0.000004990 0.000005853 0.000001810 -0.000002772 -0.000000786 -0.000003343 0.000000945 0.000005437 -0.000004002 0.000003562 0.000011084 -0.000003302 0.000002889 0.000010742 -0.000005428 0.000003033 0.000009767 -0.000005844 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1582,-1.3298,1.9849;-1.0115,1.6456,-1.3654;-1.3162,-2.1037,-.3104;4.8111,1.1597,-2.8508;2.8989,.9065,1.2838;-1.2706,-2.4782,1.0948;-1.6089,-3.0689,-1.362;1.9404,-.166,-.4582;-2.4639,-.8876,-.4794;.9036,-.6831,.2556;.7658,-1.3056,-1.9443;3.8861,1.0474,-.8084;.2651,-1.3382,-.6956;1.8554,-.551,-1.7924;2.9587,.6292,.0089;-2.5,.2047,.4295;2.8549,-.1039,-2.6753;-3.2156,.1043,1.6339;-1.8528,1.4237,.1631;3.8119,.6782,-2.0935;3.9569,1.7476,1.8676;-3.2408,1.1496,2.5507;-1.885,2.4834,1.059;-2.5677,2.3315,2.2617;3.6356,1.8857,3.3347;-2.6201,-.6648,-1.4599;2.8557,-.3609,-3.7238;4.912,1.2496,1.6937;3.947,2.705,1.3444;-3.795,1.0408,3.4738;-1.3796,3.4099,.8199;-2.5892,3.1488,2.9726;3.6307,.9108,3.8279;4.4012,2.508,3.8058;2.6637,2.3632,3.48; Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H10Cl2FN5O3S)] 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 0 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1582,-1.3298,1.9849;-1.0115,1.6456,-1.3654;-1.3162,-2.1037,-.3104;4.8111,1.1597,-2.8508;2.8989,.9065,1.2838;-1.2706,-2.4782,1.0948;-1.6089,-3.0689,-1.362;1.9404,-.166,-.4582;-2.4639,-.8876,-.4794;.9036,-.6831,.2556;.7658,-1.3056,-1.9443;3.8861,1.0474,-.8084;.2651,-1.3382,-.6956;1.8554,-.551,-1.7924;2.9587,.6292,.0089;-2.5,.2047,.4295;2.8549,-.1039,-2.6753;-3.2156,.1043,1.6339;-1.8528,1.4237,.1631;3.8119,.6782,-2.0935;3.9569,1.7476,1.8676;-3.2408,1.1496,2.5507;-1.885,2.4834,1.059;-2.5677,2.3315,2.2617;3.6356,1.8857,3.3347;-2.6201,-.6648,-1.4599;2.8557,-.3609,-3.7238;4.912,1.2496,1.6937;3.947,2.705,1.3444;-3.795,1.0408,3.4738;-1.3796,3.4099,.8199;-2.5892,3.1488,2.9726;3.6307,.9108,3.8279;4.4012,2.508,3.8058;2.6637,2.3632,3.48; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #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 diclosulam CONF82 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 35 35 32 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 659 A 634 A 634 1028 659 103 103 2826.5389142112 35 35 35 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 -0.0444023442 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.475390 0.000000 3.734239 3.906825 0.000000 10.489506 6.028646 7.392309 0.000000 7.436090 4.780745 5.419332 4.562360 0.000000 3.232612 4.808934 1.454973 8.110977 5.373632 0.000000 4.552536 4.752237 1.457164 7.830282 6.566904 2.549430 0.000000 6.672140 3.580357 3.792375 3.965105 2.259084 4.250741 4.673505 0.000000 3.023093 3.051466 1.680726 7.920834 5.923387 2.536216 2.503695 4.463107 0.000000 5.388035 3.423178 2.695549 5.321060 2.750427 2.941722 3.823853 1.360887 3.452836 0.000000 6.299629 3.493331 2.764292 4.823181 4.456820 3.841609 3.014593 2.210555 3.570954 2.290413 0.000000 8.841091 4.965334 6.102540 2.244897 2.317669 6.530164 6.888077 2.319586 6.646397 3.608582 4.069728 0.000000 5.172168 3.313872 1.798593 5.616909 3.986585 2.619818 2.636601 2.058392 2.774443 1.319689 1.345735 4.337630 0.000000 7.144075 3.636794 3.829599 3.575301 3.560327 4.671338 4.304213 1.391178 4.526942 2.262218 1.333983 2.765322 2.086020 0.000000 7.641523 4.322519 5.083818 3.448275 1.306024 5.359263 6.034786 1.373840 5.651844 2.450777 3.516664 1.304972 3.409129 2.419700 0.000000 2.742953 2.741103 2.697683 8.069918 5.510878 3.025239 3.836695 4.543449 1.421402 3.521743 4.310586 6.559299 3.360396 4.947409 5.491268 0.000000 8.509098 4.441340 5.195203 2.335353 4.086217 6.072136 5.517412 2.399061 5.807399 3.568401 2.518482 2.423677 3.485665 1.406624 2.784483 6.197572 0.000000 1.751764 4.028591 3.501928 9.254889 6.176750 3.277699 4.650468 5.570884 2.452542 4.414434 5.535590 7.568863 4.429769 6.154945 6.406040 1.404546 7.447380 0.000000 4.026859 1.758856 3.599266 7.318531 4.909389 4.053638 4.750709 4.159607 2.475488 3.470585 4.329819 5.832734 3.584876 4.634025 4.879106 1.405603 5.705524 2.400199 0.000000 9.175407 4.973012 6.100433 1.343013 3.505941 6.779326 6.630289 2.624677 6.666495 3.978621 3.638125 1.339151 4.312693 2.330135 2.269468 6.813896 1.365992 7.975448 6.143048 0.000000 8.679903 5.928588 6.883458 4.830947 1.472365 6.766203 8.037922 3.624595 7.326632 4.222502 5.833974 2.766961 5.451726 4.805790 2.387872 6.792680 5.027959 7.362050 6.063311 4.105454 0.000000 2.703602 4.533408 4.740663 9.695776 6.273701 4.377487 5.980682 6.134303 3.732957 5.079552 6.502721 7.879470 5.386921 6.908329 6.720459 2.437435 8.126481 1.390565 2.775252 8.457571 7.254750 0.000000 4.534925 2.709750 4.820819 7.866135 5.042102 4.999649 6.063496 4.894453 3.750336 4.295153 5.513873 6.233375 4.722968 5.597179 5.291697 2.442734 6.565507 2.785821 1.388021 6.756590 5.943384 2.417083 0.000000 4.001488 4.006035 5.277626 9.053028 5.733322 5.116447 6.573872 5.827491 4.229275 5.016212 6.483148 7.261293 5.498879 6.656454 6.205980 2.808011 7.727242 2.402942 2.395668 7.899406 6.562619 1.390495 1.391271 0.000000 8.538430 6.613896 7.329487 6.337872 2.389083 6.937617 8.608816 4.633475 7.709812 4.852074 6.803424 4.234424 6.164082 5.949222 3.619040 6.993601 6.378690 7.280351 6.355679 5.563634 1.508214 6.959904 6.001062 6.311188 0.000000 3.830757 2.816831 2.256524 7.777223 6.360459 3.411181 2.609941 4.695799 1.017541 3.919138 3.479878 6.759172 3.059777 4.489218 5.912231 2.083338 5.636254 3.243133 2.754029 6.601147 7.755587 4.445472 4.098332 4.778173 8.284072 0.000000 9.095253 4.954121 5.665105 2.626391 5.165697 6.687922 5.730966 3.397024 6.253141 4.444164 2.902891 3.397794 4.103228 2.183420 3.863229 6.800982 1.079574 8.110623 6.361093 2.156872 6.076402 8.877969 7.310260 8.514070 7.448357 5.933113 0.000000 9.434423 6.678550 7.351977 4.546438 2.082930 7.244289 8.397008 3.932557 7.980849 4.676618 6.079014 2.711754 5.830840 4.973724 2.653075 7.591303 5.015138 8.208110 6.938042 3.984885 1.091078 8.198342 6.937223 7.578949 2.174153 8.387053 6.014287 0.000000 9.076651 5.749104 7.318689 4.553437 2.082551 7.358751 8.457619 3.939356 7.571820 4.682613 6.084387 2.717663 5.836531 4.981551 2.658782 6.975127 5.023975 7.625612 6.056035 3.993126 1.091088 7.452446 5.843229 6.589632 2.174769 7.895974 6.023089 1.780854 0.000000 2.822855 5.615291 5.509276 10.680732 7.044267 4.941203 6.712210 7.057784 4.595403 5.950192 7.460659 8.794076 6.287100 7.886226 7.601740 3.412275 9.129210 2.144218 3.857325 9.433457 7.948072 1.082151 3.400042 2.154378 7.479712 5.350746 9.899585 8.889579 8.200166 0.000000 5.616337 2.832644 5.628633 7.540667 4.978719 5.895552 6.840232 5.044169 4.618659 4.720582 5.871893 5.996690 5.248475 5.742630 5.216375 3.417765 6.518750 3.867842 2.144850 6.549919 5.686796 3.401279 1.082149 2.157161 5.813704 4.831107 7.266515 6.709328 5.398601 4.299998 0.000000 4.847251 4.854590 6.323578 9.624561 6.164353 6.076891 7.642675 6.578498 5.312639 5.853637 7.434597 7.787249 6.460357 7.493186 6.775750 3.891416 8.492177 3.384261 3.378068 8.528946 6.785037 2.144636 2.144866 1.083421 6.361956 5.847354 9.317035 7.842930 6.750593 2.479723 2.483007 0.000000 8.311744 7.004355 7.119334 6.786790 2.647338 6.555760 8.380217 4.731599 7.676681 4.768555 6.814571 4.645362 6.070195 6.072639 3.887911 7.045083 6.627516 7.234323 6.615374 5.928774 2.156307 6.993240 6.368927 6.549225 1.092555 8.337635 7.697245 2.512333 3.080146 7.435255 6.355852 6.665411 0.000000 9.555629 7.535478 8.420248 6.804154 3.344094 8.023832 9.691835 5.602551 8.776298 5.917838 7.798949 4.867224 7.222438 6.868728 4.475215 8.020715 7.156720 8.277119 7.318383 6.204656 2.128970 7.862638 6.860234 7.140195 1.093444 9.332413 8.204620 2.511162 2.510761 8.333140 6.568657 7.069047 1.773516 0.000000 7.900169 6.123717 7.082353 6.792520 2.645897 6.678836 8.438519 4.736015 7.248190 4.772247 6.817947 4.649278 6.073616 6.078160 3.891283 6.374014 6.634071 6.563230 5.681838 5.934754 2.156707 6.099097 5.154255 5.371512 1.092569 7.841528 7.704089 3.079977 2.514891 6.592664 4.951743 5.335504 1.779226 1.773771 0.000000 C13H10Cl2FN5O3S 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 0 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7302,.2359,-.8104;.2862,-.1148,2.3689;1.6022,-1.8018,-.9;-5.5018,-1.15,1.0378;-2.5648,1.6605,-1.0334;2.0016,-.988,-2.038;1.7974,-3.2455,-.8713;-1.9,-.4183,-.4502;2.3975,-1.21,.4573;-.6307,-.292,-.9244;-.9508,-2.3635,-.0011;-4.0721,.2481,.0176;-.1451,-1.4806,-.6195;-2.0912,-1.6795,.1049;-2.8989,.5245,-.4826;2.45,.1871,.7134;-3.3555,-1.9813,.6426;3.4606,.9775,.1418;1.5247,.8309,1.5531;-4.2638,-.9652,.551;-3.5799,2.7238,-1.1158;3.5142,2.3505,.3555;1.5766,2.1972,1.7922;2.566,2.9547,1.1736;-2.9207,3.8951,-1.8;2.2439,-1.8117,1.2633;-3.5787,-2.938,1.0902;-4.4272,2.332,-1.6808;-3.8995,2.9577,-.0992;4.3006,2.935,-.1039;.8509,2.6598,2.4483;2.6081,4.0237,1.3449;-2.5915,3.6262,-2.8065;-3.6454,4.7101,-1.8792;-2.061,4.2508,-1.2272; 0.2836076 0.1270070 0.1091801 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= 634 RedAO= T EigKep= 1.01D-06 NBF= 634 NBsUse= 633 1.00D-06 EigRej= 7.06D-07 NBFU= 633 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= 646 645 646 646 646 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -2419.61484490281 -2419.61484490269 0.000000000116 -2419.61484490 2 2.412773146558e+03 -1.135975529424e+04 3.700871906252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773987639 LenY= 3773552699 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. PT1343.400S 2022-06-14T11:18:19.000 -101.57442 -101.56480 -89.09965 -24.71995 -19.20200 -19.14981 -19.14821 -14.45178 -14.38224 -14.37719 -14.35347 -14.34442 -10.35697 -10.32915 -10.29188 -10.28471 -10.26328 -10.26061 -10.25679 -10.24099 -10.21125 -10.20125 -10.20070 -10.19956 -10.16653 -9.48940 -9.47954 -8.16056 -7.25396 -7.24432 -7.24423 -7.24379 -7.23438 -7.23377 -6.12329 -6.12294 -6.12193 -1.26476 -1.15900 -1.15217 -1.11316 -1.04592 -1.00387 -0.97701 -0.94951 -0.90837 -0.89263 -0.89011 -0.84197 -0.82509 -0.78661 -0.77423 -0.75060 -0.73994 -0.70347 -0.68869 -0.65668 -0.63773 -0.63152 -0.61987 -0.60939 -0.58765 -0.57306 -0.56418 -0.55639 -0.54741 -0.53129 -0.51651 -0.51046 -0.50398 -0.50283 -0.49695 -0.48430 -0.47859 -0.46652 -0.45321 -0.44215 -0.43778 -0.42891 -0.42785 -0.40431 -0.39922 -0.39511 -0.38436 -0.38267 -0.38220 -0.37865 -0.37351 -0.36778 -0.36104 -0.35375 -0.34696 -0.34633 -0.33816 -0.33743 -0.33490 -0.33375 -0.32673 -0.32117 -0.31222 -0.27174 -0.26426 -0.26053 -0.07052 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0.38716 0.39377 0.39897 0.40441 0.40862 0.41347 0.41859 0.42451 0.43058 0.43494 0.44187 0.44386 0.45291 0.46168 0.46571 0.46945 0.47690 0.48228 0.48785 0.49562 0.49897 0.50240 0.51167 0.51482 0.52380 0.52982 0.53211 0.53856 0.54471 0.55347 0.56054 0.56494 0.56845 0.57363 0.58435 0.59340 0.59580 0.60239 0.61007 0.61267 0.61704 0.62727 0.63608 0.64219 0.64426 0.65358 0.65702 0.66286 0.66868 0.67265 0.68103 0.68300 0.68697 0.69761 0.70331 0.70660 0.70965 0.71217 0.72505 0.72916 0.73394 0.74318 0.75078 0.75922 0.76749 0.76915 0.79583 0.80106 0.81101 0.81645 0.82510 0.82839 0.83027 0.83489 0.84475 0.84540 0.85445 0.86698 0.86763 0.87427 0.87816 0.88527 0.88955 0.89524 0.89995 0.90878 0.91224 0.91963 0.92292 0.92775 0.93366 0.94065 0.94427 0.94934 0.95579 0.95648 0.96746 0.97533 0.98298 0.98708 0.99283 0.99637 1.00589 1.01612 1.01754 1.02391 1.02729 1.03025 1.03971 1.04425 1.05104 1.05886 1.07577 1.08788 1.09045 1.09751 1.10374 1.11667 1.11999 1.13212 1.14340 1.15279 1.16108 1.16402 1.17640 1.18244 1.19365 1.20796 1.21663 1.21997 1.23231 1.24074 1.24772 1.25387 1.26096 1.26387 1.27191 1.27890 1.28577 1.29819 1.30986 1.32287 1.32882 1.33745 1.34599 1.35874 1.37164 1.38826 1.41412 1.41826 1.42568 1.43656 1.44828 1.45796 1.48006 1.49131 1.49718 1.51284 1.52036 1.52697 1.52742 1.53258 1.55570 1.56000 1.56442 1.56672 1.58492 1.60100 1.60795 1.61189 1.61497 1.62570 1.64043 1.64490 1.64790 1.65239 1.66298 1.67666 1.69000 1.70904 1.71198 1.72258 1.73688 1.74124 1.76059 1.77582 1.78243 1.79348 1.80576 1.82185 1.82852 1.83429 1.83623 1.84537 1.86687 1.87847 1.88606 1.89217 1.90052 1.90573 1.91187 1.93435 1.95376 1.96760 1.97321 1.97682 1.97982 1.98572 2.00630 2.00800 2.01335 2.02521 2.03367 2.04913 2.07201 2.08239 2.09758 2.14177 2.14791 2.17810 2.17881 2.18616 2.19490 2.20156 2.23195 2.26995 2.27281 2.28372 2.29505 2.29878 2.30046 2.33831 2.34950 2.35867 2.37883 2.39662 2.41323 2.41999 2.42483 2.44314 2.45221 2.45840 2.46401 2.46899 2.49285 2.50147 2.51474 2.53488 2.55876 2.55929 2.56290 2.57450 2.59191 2.60349 2.63099 2.63751 2.64111 2.65606 2.66064 2.66924 2.67419 2.68694 2.70134 2.70729 2.72379 2.72924 2.73938 2.75350 2.75960 2.77106 2.77941 2.79482 2.80212 2.80711 2.81068 2.81627 2.82010 2.82536 2.82845 2.84267 2.85071 2.85780 2.86623 2.87949 2.88523 2.90055 2.90583 2.91327 2.93636 2.96219 2.96379 2.98024 2.99442 3.00875 3.01908 3.02125 3.03589 3.05824 3.08672 3.10086 3.13528 3.15245 3.17242 3.20562 3.22784 3.25136 3.25389 3.27630 3.29897 3.33542 3.35190 3.36952 3.39077 3.43960 3.45601 3.51839 3.52535 3.54280 3.56407 3.59753 3.64280 3.68391 3.71570 3.75511 3.76551 3.77514 3.79557 3.81589 3.82075 3.82557 3.92600 3.92850 3.94803 3.96598 3.97972 3.99170 3.99996 4.01295 4.02384 4.04652 4.09246 4.10770 4.13331 4.22707 4.25778 4.31243 4.43653 4.44715 4.65772 4.74402 4.81680 4.83887 4.88340 5.00262 5.01193 5.03805 5.07602 5.08274 5.11351 5.16210 5.29453 5.30201 5.38179 5.43424 5.84049 6.29961 6.41074 6.74914 8.20633 9.79798 9.85943 17.36327 17.43258 17.57412 23.46753 23.68500 23.83119 23.84700 23.86550 23.86869 23.92706 23.94388 23.97965 23.98913 24.05277 24.11461 24.15249 25.90195 26.17288 26.24697 26.36529 26.67381 26.76950 35.46756 35.52898 35.54555 35.68390 35.69429 49.86743 49.91399 49.94905 66.78891 189.32123 215.79470 215.86926 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 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.273452 0.094221 1.021620 -0.131851 -0.114616 -0.183281 -0.217759 -0.135054 -0.279382 0.290143 0.027753 -0.212185 -0.695072 0.406507 0.107794 -2.093185 -0.677070 0.882958 1.219428 0.040553 0.006202 -0.346389 -0.289938 -0.490927 -0.525710 0.372572 0.196301 0.196463 0.196939 0.189550 0.188259 0.181644 0.164116 0.174492 0.161451 -0.00000 -5.4730 9.1110 4.5892 11.5769 -163.9244 -153.1382 -166.7642 7.2132 18.1566 -6.8299 -2.6488 8.1374 -5.4886 7.2132 18.1566 -6.8299 -15.0902 140.0546 7.8835 -54.3387 67.9309 -15.6061 -33.2593 8.9796 23.7395 10.3517 -8653.0979 -3224.6040 -1557.1777 -65.2004 145.2181 85.4388 -81.1053 -11.7817 -33.0441 -1609.9309 -1600.7344 -751.2555 -106.0493 79.2614 -27.3753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-06-14T00:00:00.000 0 Wavefunction diclosulam CONF82 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2419.6148449 RMSD=9.706e-10 Dipole=1.6972201,4.0971096,1.0385238 Quadrupole=5.5945761,-9.8396742,4.2450981,-10.1193741,4.3128631,8.4415886 PG=C01 [X(C13H10Cl2F1N5O3S1)] 0 -4.1582421947 -1.3298475827 1.9849076025 0 -1.0115016525 1.6455991492 -1.3654118573 0 -1.3161823766 -2.103715872 -0.3103836648 0 4.8110517573 1.1596624746 -2.8507761813 0 2.8988662382 0.9064604687 1.2837812136 0 -1.2705542929 -2.4782324397 1.0948216802 0 -1.6089121295 -3.0689366349 -1.3620412759 0 1.940445959 -0.1660322059 -0.4582430222 0 -2.4639004589 -0.8875645088 -0.4793738703 0 0.9035966521 -0.6830849482 0.2556296996 0 0.7658189954 -1.3055747405 -1.9442602488 0 3.8860880995 1.0473764212 -0.8083767566 0 0.2651472964 -1.3382254695 -0.6955550335 0 1.855352814 -0.5510154523 -1.7923810882 0 2.9586743642 0.6292030115 0.0089280681 0 -2.4999784431 0.2046709707 0.4295283645 0 2.8548908479 -0.1038730236 -2.6753177358 0 -3.2155600403 0.1043258958 1.6339460849 0 -1.8528438198 1.4236755105 0.1631386425 0 3.8118641266 0.6781827775 -2.0934882843 0 3.9569494133 1.7475876724 1.8675818017 0 -3.2407648658 1.1495778016 2.5507255584 0 -1.8850220396 2.4833835769 1.0590103891 0 -2.5677467872 2.331520138 2.2616987827 0 3.6355618481 1.885667218 3.3346717695 0 -2.6200876911 -0.6648261833 -1.4598748096 0 2.8556690533 -0.3609161858 -3.723844939 0 4.9120398545 1.2495897479 1.6936503843 0 3.9470264704 2.7049898458 1.3443652583 0 -3.7949736433 1.0407549951 3.4737970773 0 -1.3795999117 3.4098963958 0.8199094512 0 -2.5892126778 3.1488232418 2.9725821363 0 3.6307054914 0.9108178366 3.8279491494 0 4.4012467481 2.5080457875 3.8058323336 0 2.6636864358 2.3632101452 3.4799919296 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H10Cl2FN5O3S)] 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 0 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1582,-1.3298,1.9849;-1.0115,1.6456,-1.3654;-1.3162,-2.1037,-.3104;4.8111,1.1597,-2.8508;2.8989,.9065,1.2838;-1.2706,-2.4782,1.0948;-1.6089,-3.0689,-1.362;1.9404,-.166,-.4582;-2.4639,-.8876,-.4794;.9036,-.6831,.2556;.7658,-1.3056,-1.9443;3.8861,1.0474,-.8084;.2651,-1.3382,-.6956;1.8554,-.551,-1.7924;2.9587,.6292,.0089;-2.5,.2047,.4295;2.8549,-.1039,-2.6753;-3.2156,.1043,1.6339;-1.8528,1.4237,.1631;3.8119,.6782,-2.0935;3.9569,1.7476,1.8676;-3.2408,1.1496,2.5507;-1.885,2.4834,1.059;-2.5677,2.3315,2.2617;3.6356,1.8857,3.3347;-2.6201,-.6648,-1.4599;2.8557,-.3609,-3.7238;4.912,1.2496,1.6937;3.947,2.705,1.3444;-3.795,1.0408,3.4738;-1.3796,3.4099,.8199;-2.5892,3.1488,2.9726;3.6307,.9108,3.8279;4.4012,2.508,3.8058;2.6637,2.3632,3.48; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #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 diclosulam CONF82 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 35 35 32 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 659 A 634 A 634 1028 659 103 103 2826.5389142112 35 35 35 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 -0.0444023442 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.475390 0.000000 3.734239 3.906825 0.000000 10.489506 6.028646 7.392309 0.000000 7.436090 4.780745 5.419332 4.562360 0.000000 3.232612 4.808934 1.454973 8.110977 5.373632 0.000000 4.552536 4.752237 1.457164 7.830282 6.566904 2.549430 0.000000 6.672140 3.580357 3.792375 3.965105 2.259084 4.250741 4.673505 0.000000 3.023093 3.051466 1.680726 7.920834 5.923387 2.536216 2.503695 4.463107 0.000000 5.388035 3.423178 2.695549 5.321060 2.750427 2.941722 3.823853 1.360887 3.452836 0.000000 6.299629 3.493331 2.764292 4.823181 4.456820 3.841609 3.014593 2.210555 3.570954 2.290413 0.000000 8.841091 4.965334 6.102540 2.244897 2.317669 6.530164 6.888077 2.319586 6.646397 3.608582 4.069728 0.000000 5.172168 3.313872 1.798593 5.616909 3.986585 2.619818 2.636601 2.058392 2.774443 1.319689 1.345735 4.337630 0.000000 7.144075 3.636794 3.829599 3.575301 3.560327 4.671338 4.304213 1.391178 4.526942 2.262218 1.333983 2.765322 2.086020 0.000000 7.641523 4.322519 5.083818 3.448275 1.306024 5.359263 6.034786 1.373840 5.651844 2.450777 3.516664 1.304972 3.409129 2.419700 0.000000 2.742953 2.741103 2.697683 8.069918 5.510878 3.025239 3.836695 4.543449 1.421402 3.521743 4.310586 6.559299 3.360396 4.947409 5.491268 0.000000 8.509098 4.441340 5.195203 2.335353 4.086217 6.072136 5.517412 2.399061 5.807399 3.568401 2.518482 2.423677 3.485665 1.406624 2.784483 6.197572 0.000000 1.751764 4.028591 3.501928 9.254889 6.176750 3.277699 4.650468 5.570884 2.452542 4.414434 5.535590 7.568863 4.429769 6.154945 6.406040 1.404546 7.447380 0.000000 4.026859 1.758856 3.599266 7.318531 4.909389 4.053638 4.750709 4.159607 2.475488 3.470585 4.329819 5.832734 3.584876 4.634025 4.879106 1.405603 5.705524 2.400199 0.000000 9.175407 4.973012 6.100433 1.343013 3.505941 6.779326 6.630289 2.624677 6.666495 3.978621 3.638125 1.339151 4.312693 2.330135 2.269468 6.813896 1.365992 7.975448 6.143048 0.000000 8.679903 5.928588 6.883458 4.830947 1.472365 6.766203 8.037922 3.624595 7.326632 4.222502 5.833974 2.766961 5.451726 4.805790 2.387872 6.792680 5.027959 7.362050 6.063311 4.105454 0.000000 2.703602 4.533408 4.740663 9.695776 6.273701 4.377487 5.980682 6.134303 3.732957 5.079552 6.502721 7.879470 5.386921 6.908329 6.720459 2.437435 8.126481 1.390565 2.775252 8.457571 7.254750 0.000000 4.534925 2.709750 4.820819 7.866135 5.042102 4.999649 6.063496 4.894453 3.750336 4.295153 5.513873 6.233375 4.722968 5.597179 5.291697 2.442734 6.565507 2.785821 1.388021 6.756590 5.943384 2.417083 0.000000 4.001488 4.006035 5.277626 9.053028 5.733322 5.116447 6.573872 5.827491 4.229275 5.016212 6.483148 7.261293 5.498879 6.656454 6.205980 2.808011 7.727242 2.402942 2.395668 7.899406 6.562619 1.390495 1.391271 0.000000 8.538430 6.613896 7.329487 6.337872 2.389083 6.937617 8.608816 4.633475 7.709812 4.852074 6.803424 4.234424 6.164082 5.949222 3.619040 6.993601 6.378690 7.280351 6.355679 5.563634 1.508214 6.959904 6.001062 6.311188 0.000000 3.830757 2.816831 2.256524 7.777223 6.360459 3.411181 2.609941 4.695799 1.017541 3.919138 3.479878 6.759172 3.059777 4.489218 5.912231 2.083338 5.636254 3.243133 2.754029 6.601147 7.755587 4.445472 4.098332 4.778173 8.284072 0.000000 9.095253 4.954121 5.665105 2.626391 5.165697 6.687922 5.730966 3.397024 6.253141 4.444164 2.902891 3.397794 4.103228 2.183420 3.863229 6.800982 1.079574 8.110623 6.361093 2.156872 6.076402 8.877969 7.310260 8.514070 7.448357 5.933113 0.000000 9.434423 6.678550 7.351977 4.546438 2.082930 7.244289 8.397008 3.932557 7.980849 4.676618 6.079014 2.711754 5.830840 4.973724 2.653075 7.591303 5.015138 8.208110 6.938042 3.984885 1.091078 8.198342 6.937223 7.578949 2.174153 8.387053 6.014287 0.000000 9.076651 5.749104 7.318689 4.553437 2.082551 7.358751 8.457619 3.939356 7.571820 4.682613 6.084387 2.717663 5.836531 4.981551 2.658782 6.975127 5.023975 7.625612 6.056035 3.993126 1.091088 7.452446 5.843229 6.589632 2.174769 7.895974 6.023089 1.780854 0.000000 2.822855 5.615291 5.509276 10.680732 7.044267 4.941203 6.712210 7.057784 4.595403 5.950192 7.460659 8.794076 6.287100 7.886226 7.601740 3.412275 9.129210 2.144218 3.857325 9.433457 7.948072 1.082151 3.400042 2.154378 7.479712 5.350746 9.899585 8.889579 8.200166 0.000000 5.616337 2.832644 5.628633 7.540667 4.978719 5.895552 6.840232 5.044169 4.618659 4.720582 5.871893 5.996690 5.248475 5.742630 5.216375 3.417765 6.518750 3.867842 2.144850 6.549919 5.686796 3.401279 1.082149 2.157161 5.813704 4.831107 7.266515 6.709328 5.398601 4.299998 0.000000 4.847251 4.854590 6.323578 9.624561 6.164353 6.076891 7.642675 6.578498 5.312639 5.853637 7.434597 7.787249 6.460357 7.493186 6.775750 3.891416 8.492177 3.384261 3.378068 8.528946 6.785037 2.144636 2.144866 1.083421 6.361956 5.847354 9.317035 7.842930 6.750593 2.479723 2.483007 0.000000 8.311744 7.004355 7.119334 6.786790 2.647338 6.555760 8.380217 4.731599 7.676681 4.768555 6.814571 4.645362 6.070195 6.072639 3.887911 7.045083 6.627516 7.234323 6.615374 5.928774 2.156307 6.993240 6.368927 6.549225 1.092555 8.337635 7.697245 2.512333 3.080146 7.435255 6.355852 6.665411 0.000000 9.555629 7.535478 8.420248 6.804154 3.344094 8.023832 9.691835 5.602551 8.776298 5.917838 7.798949 4.867224 7.222438 6.868728 4.475215 8.020715 7.156720 8.277119 7.318383 6.204656 2.128970 7.862638 6.860234 7.140195 1.093444 9.332413 8.204620 2.511162 2.510761 8.333140 6.568657 7.069047 1.773516 0.000000 7.900169 6.123717 7.082353 6.792520 2.645897 6.678836 8.438519 4.736015 7.248190 4.772247 6.817947 4.649278 6.073616 6.078160 3.891283 6.374014 6.634071 6.563230 5.681838 5.934754 2.156707 6.099097 5.154255 5.371512 1.092569 7.841528 7.704089 3.079977 2.514891 6.592664 4.951743 5.335504 1.779226 1.773771 0.000000 C13H10Cl2FN5O3S 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 0 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7302,.2359,-.8104;.2862,-.1148,2.3689;1.6022,-1.8018,-.9;-5.5018,-1.15,1.0378;-2.5648,1.6605,-1.0334;2.0016,-.988,-2.038;1.7974,-3.2455,-.8713;-1.9,-.4183,-.4502;2.3975,-1.21,.4573;-.6307,-.292,-.9244;-.9508,-2.3635,-.0011;-4.0721,.2481,.0176;-.1451,-1.4806,-.6195;-2.0912,-1.6795,.1049;-2.8989,.5245,-.4826;2.45,.1871,.7134;-3.3555,-1.9813,.6426;3.4606,.9775,.1418;1.5247,.8309,1.5531;-4.2638,-.9652,.551;-3.5799,2.7238,-1.1158;3.5142,2.3505,.3555;1.5766,2.1972,1.7922;2.566,2.9547,1.1736;-2.9207,3.8951,-1.8;2.2439,-1.8117,1.2633;-3.5787,-2.938,1.0902;-4.4272,2.332,-1.6808;-3.8995,2.9577,-.0992;4.3006,2.935,-.1039;.8509,2.6598,2.4483;2.6081,4.0237,1.3449;-2.5915,3.6262,-2.8065;-3.6454,4.7101,-1.8792;-2.061,4.2508,-1.2272; 0.2836076 0.1270070 0.1091801 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= 634 RedAO= T EigKep= 1.01D-06 NBF= 634 NBsUse= 633 1.00D-06 EigRej= 7.06D-07 NBFU= 633 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= 646 645 646 646 646 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -2419.61484490281 -2419.61484490 1 2.412773146637e+03 -1.135975529357e+04 3.700871905501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773987639 LenY= 3773552699 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 4.6011 269.47 0.0351 0.000 101 107 0.11079 102 104 -0.27196 103 104 0.62116 -2419.44575751 2 Singlet-A 4.6497 266.65 0.0982 0.000 101 107 -0.15098 102 104 0.60231 102 106 -0.10892 103 104 0.29053 3 Singlet-A 4.8242 257.01 0.1053 0.000 101 104 0.69631 4 Singlet-A 5.0022 247.86 0.0034 0.000 101 107 0.31811 102 104 0.22786 102 105 -0.10217 102 106 0.51319 103 106 -0.20325 5 Singlet-A 5.0909 243.54 0.2307 0.000 100 104 -0.11372 103 105 0.64995 103 106 0.16018 6 Singlet-A 5.2227 237.39 0.0223 0.000 102 106 0.22589 103 105 -0.18070 103 106 0.62894 7 Singlet-A 5.2389 236.66 0.0093 0.000 102 105 0.67695 102 106 0.11393 8 Singlet-A 5.3979 229.69 0.0081 0.000 101 105 0.52012 101 106 -0.30303 102 106 -0.13835 102 107 0.22163 103 107 -0.19068 9 Singlet-A 5.4152 228.96 0.0114 0.000 101 105 0.43501 101 106 0.46200 102 107 -0.22034 10 Singlet-A 5.4705 226.64 0.0148 0.000 102 107 0.19761 103 107 0.65836 PT42439.800S 2022-06-14T12:02:40.000 -101.57442 -101.56480 -89.09965 -24.71995 -19.20200 -19.14981 -19.14821 -14.45178 -14.38224 -14.37719 -14.35347 -14.34442 -10.35697 -10.32915 -10.29188 -10.28471 -10.26328 -10.26061 -10.25679 -10.24099 -10.21125 -10.20125 -10.20070 -10.19956 -10.16653 -9.48940 -9.47954 -8.16056 -7.25396 -7.24432 -7.24423 -7.24379 -7.23438 -7.23377 -6.12329 -6.12294 -6.12193 -1.26476 -1.15900 -1.15217 -1.11316 -1.04592 -1.00387 -0.97701 -0.94951 -0.90837 -0.89263 -0.89011 -0.84197 -0.82509 -0.78661 -0.77423 -0.75060 -0.73994 -0.70347 -0.68869 -0.65668 -0.63773 -0.63152 -0.61987 -0.60939 -0.58765 -0.57306 -0.56418 -0.55639 -0.54741 -0.53129 -0.51651 -0.51046 -0.50398 -0.50283 -0.49695 -0.48430 -0.47859 -0.46652 -0.45321 -0.44215 -0.43778 -0.42891 -0.42785 -0.40431 -0.39922 -0.39511 -0.38436 -0.38267 -0.38220 -0.37865 -0.37351 -0.36778 -0.36104 -0.35375 -0.34696 -0.34633 -0.33816 -0.33743 -0.33490 -0.33375 -0.32673 -0.32117 -0.31222 -0.27174 -0.26426 -0.26053 -0.07052 -0.05404 -0.04863 -0.04143 -0.01940 -0.00887 -0.00186 0.00680 0.01506 0.01794 0.02359 0.02672 0.02911 0.03366 0.03860 0.04194 0.04517 0.04837 0.05127 0.05298 0.05626 0.05885 0.06475 0.06698 0.07167 0.07409 0.07709 0.07744 0.07967 0.08291 0.08743 0.09100 0.09226 0.09389 0.09656 0.10129 0.10435 0.10815 0.11201 0.11887 0.12242 0.12360 0.12672 0.12740 0.13235 0.13540 0.13696 0.13815 0.14679 0.14771 0.14893 0.15095 0.15449 0.15851 0.16167 0.16579 0.16777 0.16996 0.17217 0.17580 0.17863 0.18094 0.18210 0.18413 0.18966 0.19553 0.19618 0.19940 0.20277 0.20628 0.20886 0.21070 0.21192 0.21356 0.21763 0.21978 0.22181 0.22565 0.22820 0.22983 0.23274 0.23715 0.23870 0.23990 0.24484 0.24564 0.25066 0.25208 0.25924 0.26015 0.26370 0.26657 0.26801 0.27097 0.27167 0.27557 0.27677 0.27977 0.28123 0.28437 0.28931 0.29407 0.29575 0.29958 0.30450 0.31126 0.31311 0.31542 0.31840 0.32035 0.32358 0.32584 0.33053 0.33672 0.34046 0.34116 0.34531 0.35350 0.35627 0.36026 0.36238 0.36935 0.37658 0.37947 0.38088 0.38716 0.39377 0.39897 0.40441 0.40862 0.41347 0.41859 0.42451 0.43058 0.43494 0.44187 0.44386 0.45291 0.46168 0.46571 0.46945 0.47690 0.48228 0.48785 0.49562 0.49897 0.50240 0.51167 0.51482 0.52380 0.52982 0.53211 0.53856 0.54471 0.55347 0.56054 0.56494 0.56845 0.57363 0.58435 0.59340 0.59580 0.60239 0.61007 0.61267 0.61704 0.62727 0.63608 0.64219 0.64426 0.65358 0.65702 0.66286 0.66868 0.67265 0.68103 0.68300 0.68697 0.69761 0.70331 0.70660 0.70965 0.71217 0.72505 0.72916 0.73394 0.74318 0.75078 0.75922 0.76749 0.76915 0.79583 0.80106 0.81101 0.81645 0.82510 0.82839 0.83027 0.83489 0.84475 0.84540 0.85445 0.86698 0.86763 0.87427 0.87816 0.88527 0.88955 0.89524 0.89995 0.90878 0.91224 0.91963 0.92292 0.92775 0.93366 0.94065 0.94427 0.94934 0.95579 0.95648 0.96746 0.97533 0.98298 0.98708 0.99283 0.99637 1.00589 1.01612 1.01754 1.02391 1.02729 1.03025 1.03971 1.04425 1.05104 1.05886 1.07577 1.08788 1.09045 1.09751 1.10374 1.11667 1.11999 1.13212 1.14340 1.15279 1.16108 1.16402 1.17640 1.18244 1.19365 1.20796 1.21663 1.21997 1.23231 1.24074 1.24772 1.25387 1.26096 1.26387 1.27191 1.27890 1.28577 1.29819 1.30986 1.32287 1.32882 1.33745 1.34599 1.35874 1.37164 1.38826 1.41412 1.41826 1.42568 1.43656 1.44828 1.45796 1.48006 1.49131 1.49718 1.51284 1.52036 1.52697 1.52742 1.53258 1.55570 1.56000 1.56442 1.56672 1.58492 1.60100 1.60795 1.61189 1.61497 1.62570 1.64043 1.64490 1.64790 1.65239 1.66298 1.67666 1.69000 1.70904 1.71198 1.72258 1.73688 1.74124 1.76059 1.77582 1.78243 1.79348 1.80576 1.82185 1.82852 1.83429 1.83623 1.84537 1.86687 1.87847 1.88606 1.89217 1.90052 1.90573 1.91187 1.93435 1.95376 1.96760 1.97321 1.97682 1.97982 1.98572 2.00630 2.00800 2.01335 2.02521 2.03367 2.04913 2.07201 2.08239 2.09758 2.14177 2.14791 2.17810 2.17881 2.18616 2.19490 2.20156 2.23195 2.26995 2.27281 2.28372 2.29505 2.29878 2.30046 2.33831 2.34950 2.35867 2.37883 2.39662 2.41323 2.41999 2.42483 2.44314 2.45221 2.45840 2.46401 2.46899 2.49285 2.50147 2.51474 2.53488 2.55876 2.55929 2.56290 2.57450 2.59191 2.60349 2.63099 2.63751 2.64111 2.65606 2.66064 2.66924 2.67419 2.68694 2.70134 2.70729 2.72379 2.72924 2.73938 2.75350 2.75960 2.77106 2.77941 2.79482 2.80212 2.80711 2.81068 2.81627 2.82010 2.82536 2.82845 2.84267 2.85071 2.85780 2.86623 2.87949 2.88523 2.90055 2.90583 2.91327 2.93636 2.96219 2.96379 2.98024 2.99442 3.00875 3.01908 3.02125 3.03589 3.05824 3.08672 3.10086 3.13528 3.15245 3.17242 3.20562 3.22784 3.25136 3.25389 3.27630 3.29897 3.33542 3.35190 3.36952 3.39077 3.43960 3.45601 3.51839 3.52535 3.54280 3.56407 3.59753 3.64280 3.68391 3.71570 3.75511 3.76551 3.77514 3.79557 3.81589 3.82075 3.82557 3.92600 3.92850 3.94803 3.96598 3.97972 3.99170 3.99996 4.01295 4.02384 4.04652 4.09246 4.10770 4.13331 4.22707 4.25778 4.31243 4.43653 4.44715 4.65772 4.74402 4.81680 4.83887 4.88340 5.00262 5.01193 5.03805 5.07602 5.08274 5.11351 5.16210 5.29453 5.30201 5.38179 5.43424 5.84049 6.29961 6.41074 6.74914 8.20633 9.79798 9.85943 17.36327 17.43258 17.57412 23.46753 23.68500 23.83119 23.84700 23.86550 23.86869 23.92706 23.94388 23.97965 23.98913 24.05277 24.11461 24.15249 25.90195 26.17288 26.24697 26.36529 26.67381 26.76950 35.46756 35.52898 35.54555 35.68390 35.69429 49.86743 49.91399 49.94905 66.78891 189.32123 215.79470 215.86926 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 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.273452 0.094221 1.021620 -0.131851 -0.114616 -0.183281 -0.217759 -0.135054 -0.279382 0.290143 0.027753 -0.212185 -0.695072 0.406507 0.107794 -2.093185 -0.677070 0.882958 1.219428 0.040553 0.006202 -0.346389 -0.289938 -0.490927 -0.525710 0.372572 0.196301 0.196463 0.196939 0.189550 0.188259 0.181644 0.164116 0.174492 0.161451 -0.00000 -5.4730 9.1110 4.5892 11.5769 -163.9244 -153.1382 -166.7642 7.2132 18.1566 -6.8299 -2.6488 8.1374 -5.4886 7.2132 18.1566 -6.8299 -15.0902 140.0546 7.8835 -54.3387 67.9309 -15.6061 -33.2593 8.9796 23.7395 10.3517 -8653.0979 -3224.6040 -1557.1777 -65.2004 145.2181 85.4388 -81.1053 -11.7817 -33.0441 -1609.9309 -1600.7344 -751.2555 -106.0493 79.2614 -27.3753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum diclosulam CONF82 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2419.6148449 RMSD=9.379e-09 PG=C01 [X(C13H10Cl2F1N5O3S1)] 0 -4.1582421947 -1.3298475827 1.9849076025 0 -1.0115016525 1.6455991492 -1.3654118573 0 -1.3161823766 -2.103715872 -0.3103836648 0 4.8110517573 1.1596624746 -2.8507761813 0 2.8988662382 0.9064604687 1.2837812136 0 -1.2705542929 -2.4782324397 1.0948216802 0 -1.6089121295 -3.0689366349 -1.3620412759 0 1.940445959 -0.1660322059 -0.4582430222 0 -2.4639004589 -0.8875645088 -0.4793738703 0 0.9035966521 -0.6830849482 0.2556296996 0 0.7658189954 -1.3055747405 -1.9442602488 0 3.8860880995 1.0473764212 -0.8083767566 0 0.2651472964 -1.3382254695 -0.6955550335 0 1.855352814 -0.5510154523 -1.7923810882 0 2.9586743642 0.6292030115 0.0089280681 0 -2.4999784431 0.2046709707 0.4295283645 0 2.8548908479 -0.1038730236 -2.6753177358 0 -3.2155600403 0.1043258958 1.6339460849 0 -1.8528438198 1.4236755105 0.1631386425 0 3.8118641266 0.6781827775 -2.0934882843 0 3.9569494133 1.7475876724 1.8675818017 0 -3.2407648658 1.1495778016 2.5507255584 0 -1.8850220396 2.4833835769 1.0590103891 0 -2.5677467872 2.331520138 2.2616987827 0 3.6355618481 1.885667218 3.3346717695 0 -2.6200876911 -0.6648261833 -1.4598748096 0 2.8556690533 -0.3609161858 -3.723844939 0 4.9120398545 1.2495897479 1.6936503843 0 3.9470264704 2.7049898458 1.3443652583 0 -3.7949736433 1.0407549951 3.4737970773 0 -1.3795999117 3.4098963958 0.8199094512 0 -2.5892126778 3.1488232418 2.9725821363 0 3.6307054914 0.9108178366 3.8279491494 0 4.4012467481 2.5080457875 3.8058323336 0 2.6636864358 2.3632101452 3.4799919296 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H10Cl2FN5O3S)] 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 0 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1582,-1.3298,1.9849;-1.0115,1.6456,-1.3654;-1.3162,-2.1037,-.3104;4.8111,1.1597,-2.8508;2.8989,.9065,1.2838;-1.2706,-2.4782,1.0948;-1.6089,-3.0689,-1.362;1.9404,-.166,-.4582;-2.4639,-.8876,-.4794;.9036,-.6831,.2556;.7658,-1.3056,-1.9443;3.8861,1.0474,-.8084;.2651,-1.3382,-.6956;1.8554,-.551,-1.7924;2.9587,.6292,.0089;-2.5,.2047,.4295;2.8549,-.1039,-2.6753;-3.2156,.1043,1.6339;-1.8528,1.4237,.1631;3.8119,.6782,-2.0935;3.9569,1.7476,1.8676;-3.2408,1.1496,2.5507;-1.885,2.4834,1.059;-2.5677,2.3315,2.2617;3.6356,1.8857,3.3347;-2.6201,-.6648,-1.4599;2.8557,-.3609,-3.7238;4.912,1.2496,1.6937;3.947,2.705,1.3444;-3.795,1.0408,3.4738;-1.3796,3.4099,.8199;-2.5892,3.1488,2.9726;3.6307,.9108,3.8279;4.4012,2.508,3.8058;2.6637,2.3632,3.48; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #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 diclosulam CONF82 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 35 35 32 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1239 A 1089 A 1089 1608 1239 103 103 2826.5389142112 35 35 35 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 -0.0444023442 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.475390 0.000000 3.734239 3.906825 0.000000 10.489506 6.028646 7.392309 0.000000 7.436090 4.780745 5.419332 4.562360 0.000000 3.232612 4.808934 1.454973 8.110977 5.373632 0.000000 4.552536 4.752237 1.457164 7.830282 6.566904 2.549430 0.000000 6.672140 3.580357 3.792375 3.965105 2.259084 4.250741 4.673505 0.000000 3.023093 3.051466 1.680726 7.920834 5.923387 2.536216 2.503695 4.463107 0.000000 5.388035 3.423178 2.695549 5.321060 2.750427 2.941722 3.823853 1.360887 3.452836 0.000000 6.299629 3.493331 2.764292 4.823181 4.456820 3.841609 3.014593 2.210555 3.570954 2.290413 0.000000 8.841091 4.965334 6.102540 2.244897 2.317669 6.530164 6.888077 2.319586 6.646397 3.608582 4.069728 0.000000 5.172168 3.313872 1.798593 5.616909 3.986585 2.619818 2.636601 2.058392 2.774443 1.319689 1.345735 4.337630 0.000000 7.144075 3.636794 3.829599 3.575301 3.560327 4.671338 4.304213 1.391178 4.526942 2.262218 1.333983 2.765322 2.086020 0.000000 7.641523 4.322519 5.083818 3.448275 1.306024 5.359263 6.034786 1.373840 5.651844 2.450777 3.516664 1.304972 3.409129 2.419700 0.000000 2.742953 2.741103 2.697683 8.069918 5.510878 3.025239 3.836695 4.543449 1.421402 3.521743 4.310586 6.559299 3.360396 4.947409 5.491268 0.000000 8.509098 4.441340 5.195203 2.335353 4.086217 6.072136 5.517412 2.399061 5.807399 3.568401 2.518482 2.423677 3.485665 1.406624 2.784483 6.197572 0.000000 1.751764 4.028591 3.501928 9.254889 6.176750 3.277699 4.650468 5.570884 2.452542 4.414434 5.535590 7.568863 4.429769 6.154945 6.406040 1.404546 7.447380 0.000000 4.026859 1.758856 3.599266 7.318531 4.909389 4.053638 4.750709 4.159607 2.475488 3.470585 4.329819 5.832734 3.584876 4.634025 4.879106 1.405603 5.705524 2.400199 0.000000 9.175407 4.973012 6.100433 1.343013 3.505941 6.779326 6.630289 2.624677 6.666495 3.978621 3.638125 1.339151 4.312693 2.330135 2.269468 6.813896 1.365992 7.975448 6.143048 0.000000 8.679903 5.928588 6.883458 4.830947 1.472365 6.766203 8.037922 3.624595 7.326632 4.222502 5.833974 2.766961 5.451726 4.805790 2.387872 6.792680 5.027959 7.362050 6.063311 4.105454 0.000000 2.703602 4.533408 4.740663 9.695776 6.273701 4.377487 5.980682 6.134303 3.732957 5.079552 6.502721 7.879470 5.386921 6.908329 6.720459 2.437435 8.126481 1.390565 2.775252 8.457571 7.254750 0.000000 4.534925 2.709750 4.820819 7.866135 5.042102 4.999649 6.063496 4.894453 3.750336 4.295153 5.513873 6.233375 4.722968 5.597179 5.291697 2.442734 6.565507 2.785821 1.388021 6.756590 5.943384 2.417083 0.000000 4.001488 4.006035 5.277626 9.053028 5.733322 5.116447 6.573872 5.827491 4.229275 5.016212 6.483148 7.261293 5.498879 6.656454 6.205980 2.808011 7.727242 2.402942 2.395668 7.899406 6.562619 1.390495 1.391271 0.000000 8.538430 6.613896 7.329487 6.337872 2.389083 6.937617 8.608816 4.633475 7.709812 4.852074 6.803424 4.234424 6.164082 5.949222 3.619040 6.993601 6.378690 7.280351 6.355679 5.563634 1.508214 6.959904 6.001062 6.311188 0.000000 3.830757 2.816831 2.256524 7.777223 6.360459 3.411181 2.609941 4.695799 1.017541 3.919138 3.479878 6.759172 3.059777 4.489218 5.912231 2.083338 5.636254 3.243133 2.754029 6.601147 7.755587 4.445472 4.098332 4.778173 8.284072 0.000000 9.095253 4.954121 5.665105 2.626391 5.165697 6.687922 5.730966 3.397024 6.253141 4.444164 2.902891 3.397794 4.103228 2.183420 3.863229 6.800982 1.079574 8.110623 6.361093 2.156872 6.076402 8.877969 7.310260 8.514070 7.448357 5.933113 0.000000 9.434423 6.678550 7.351977 4.546438 2.082930 7.244289 8.397008 3.932557 7.980849 4.676618 6.079014 2.711754 5.830840 4.973724 2.653075 7.591303 5.015138 8.208110 6.938042 3.984885 1.091078 8.198342 6.937223 7.578949 2.174153 8.387053 6.014287 0.000000 9.076651 5.749104 7.318689 4.553437 2.082551 7.358751 8.457619 3.939356 7.571820 4.682613 6.084387 2.717663 5.836531 4.981551 2.658782 6.975127 5.023975 7.625612 6.056035 3.993126 1.091088 7.452446 5.843229 6.589632 2.174769 7.895974 6.023089 1.780854 0.000000 2.822855 5.615291 5.509276 10.680732 7.044267 4.941203 6.712210 7.057784 4.595403 5.950192 7.460659 8.794076 6.287100 7.886226 7.601740 3.412275 9.129210 2.144218 3.857325 9.433457 7.948072 1.082151 3.400042 2.154378 7.479712 5.350746 9.899585 8.889579 8.200166 0.000000 5.616337 2.832644 5.628633 7.540667 4.978719 5.895552 6.840232 5.044169 4.618659 4.720582 5.871893 5.996690 5.248475 5.742630 5.216375 3.417765 6.518750 3.867842 2.144850 6.549919 5.686796 3.401279 1.082149 2.157161 5.813704 4.831107 7.266515 6.709328 5.398601 4.299998 0.000000 4.847251 4.854590 6.323578 9.624561 6.164353 6.076891 7.642675 6.578498 5.312639 5.853637 7.434597 7.787249 6.460357 7.493186 6.775750 3.891416 8.492177 3.384261 3.378068 8.528946 6.785037 2.144636 2.144866 1.083421 6.361956 5.847354 9.317035 7.842930 6.750593 2.479723 2.483007 0.000000 8.311744 7.004355 7.119334 6.786790 2.647338 6.555760 8.380217 4.731599 7.676681 4.768555 6.814571 4.645362 6.070195 6.072639 3.887911 7.045083 6.627516 7.234323 6.615374 5.928774 2.156307 6.993240 6.368927 6.549225 1.092555 8.337635 7.697245 2.512333 3.080146 7.435255 6.355852 6.665411 0.000000 9.555629 7.535478 8.420248 6.804154 3.344094 8.023832 9.691835 5.602551 8.776298 5.917838 7.798949 4.867224 7.222438 6.868728 4.475215 8.020715 7.156720 8.277119 7.318383 6.204656 2.128970 7.862638 6.860234 7.140195 1.093444 9.332413 8.204620 2.511162 2.510761 8.333140 6.568657 7.069047 1.773516 0.000000 7.900169 6.123717 7.082353 6.792520 2.645897 6.678836 8.438519 4.736015 7.248190 4.772247 6.817947 4.649278 6.073616 6.078160 3.891283 6.374014 6.634071 6.563230 5.681838 5.934754 2.156707 6.099097 5.154255 5.371512 1.092569 7.841528 7.704089 3.079977 2.514891 6.592664 4.951743 5.335504 1.779226 1.773771 0.000000 C13H10Cl2FN5O3S 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 0 396.1402031999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;8;9;10;11;12;5;6;7;3;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0S0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7302,.2359,-.8104;.2862,-.1148,2.3689;1.6022,-1.8018,-.9;-5.5018,-1.15,1.0378;-2.5648,1.6605,-1.0334;2.0016,-.988,-2.038;1.7974,-3.2455,-.8713;-1.9,-.4183,-.4502;2.3975,-1.21,.4573;-.6307,-.292,-.9244;-.9508,-2.3635,-.0011;-4.0721,.2481,.0176;-.1451,-1.4806,-.6195;-2.0912,-1.6795,.1049;-2.8989,.5245,-.4826;2.45,.1871,.7134;-3.3555,-1.9813,.6426;3.4606,.9775,.1418;1.5247,.8309,1.5531;-4.2638,-.9652,.551;-3.5799,2.7238,-1.1158;3.5142,2.3505,.3555;1.5766,2.1972,1.7922;2.566,2.9547,1.1736;-2.9207,3.8951,-1.8;2.2439,-1.8117,1.2633;-3.5787,-2.938,1.0902;-4.4272,2.332,-1.6808;-3.8995,2.9577,-.0992;4.3006,2.935,-.1039;.8509,2.6598,2.4483;2.6081,4.0237,1.3449;-2.5915,3.6262,-2.8065;-3.6454,4.7101,-1.8792;-2.061,4.2508,-1.2272; 0.2836076 0.1270070 0.1091801 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= 1089 RedAO= T EigKep= 1.01D-06 NBF= 1089 NBsUse= 1086 1.00D-06 EigRej= 8.92D-07 NBFU= 1086 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= 1213 1213 1213 1213 1213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -2419.61798606359 -2419.75316909163 -0.135183028037 -2419.74937448658 0.003794605048 -2419.75612378555 -0.006749298966 -2419.75627284310 -0.000149057551 -2419.75628992604 -0.000017082946 -2419.75629285792 -0.000002931876 -2419.75629307952 -0.000000221600 -2419.75629310565 -0.000000026125 -2419.75629310901 -0.000000003366 -2419.75629310874 0.000000000272 -2419.75629310922 -0.000000000478 -2419.75629310959 -0.000000000374 -2419.75629311 13 2.412207652217e+03 -1.136039160482e+04 3.701932262962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771772659 LenY= 3770236299 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. PT45313.700S 2022-06-14T12:49:57.000 -101.57156 -101.56250 -89.07807 -24.71913 -19.20059 -19.14742 -19.14569 -14.44774 -14.37834 -14.37479 -14.34978 -14.34055 -10.35222 -10.32494 -10.28741 -10.27953 -10.26035 -10.25778 -10.25392 -10.23881 -10.20720 -10.19894 -10.19843 -10.19741 -10.16509 -9.48667 -9.47739 -8.13285 -7.25050 -7.24190 -7.24144 -7.24141 -7.23263 -7.23202 -6.09653 -6.09528 -6.09488 -1.26092 -1.15030 -1.14021 -1.10728 -1.03427 -0.99829 -0.97150 -0.94395 -0.90385 -0.88782 -0.88526 -0.83903 -0.82075 -0.78354 -0.76959 -0.74811 -0.73368 -0.69905 -0.68421 -0.65134 -0.63467 -0.62844 -0.61610 -0.60524 -0.58434 -0.56590 -0.56054 -0.55307 -0.54478 -0.52538 -0.51292 -0.50671 -0.50159 -0.49974 -0.49493 -0.48048 -0.47426 -0.46383 -0.45056 -0.44060 -0.43612 -0.42736 -0.42629 -0.40223 -0.39856 -0.39278 -0.38328 -0.38115 -0.38048 -0.37742 -0.37130 -0.36589 -0.35995 -0.35227 -0.34557 -0.34526 -0.33674 -0.33546 -0.33371 -0.33220 -0.32438 -0.31975 -0.30997 -0.27016 -0.26310 -0.25821 -0.06917 -0.05140 -0.04737 -0.04197 -0.01996 -0.00799 -0.00260 0.00649 0.01390 0.01720 0.02280 0.02459 0.02821 0.03251 0.03775 0.04133 0.04427 0.04813 0.05131 0.05376 0.05460 0.05737 0.06475 0.06661 0.07243 0.07286 0.07602 0.07806 0.07970 0.08160 0.08609 0.08948 0.09074 0.09252 0.09534 0.09919 0.10249 0.10698 0.11026 0.11767 0.12054 0.12215 0.12440 0.12566 0.13045 0.13311 0.13428 0.13725 0.14320 0.14530 0.14646 0.14872 0.15399 0.15430 0.15855 0.16086 0.16485 0.16660 0.16813 0.17187 0.17524 0.17608 0.17863 0.18423 0.18659 0.18997 0.19205 0.19485 0.19638 0.19810 0.20256 0.20425 0.20642 0.20916 0.21141 0.21439 0.21750 0.21889 0.22105 0.22255 0.22777 0.22971 0.23357 0.23497 0.23874 0.24397 0.24466 0.24779 0.24979 0.25271 0.25695 0.25715 0.26085 0.26184 0.26501 0.26559 0.26608 0.26669 0.26993 0.27287 0.27975 0.28482 0.28681 0.29103 0.29394 0.29497 0.29567 0.30236 0.30328 0.30381 0.30733 0.31361 0.31920 0.32121 0.32279 0.33180 0.33337 0.33514 0.33874 0.34069 0.34293 0.34743 0.34902 0.35319 0.35434 0.35875 0.36049 0.36268 0.36407 0.37144 0.37419 0.37675 0.37981 0.38081 0.38868 0.39197 0.39457 0.39780 0.40203 0.40604 0.40787 0.41131 0.41348 0.41867 0.42178 0.42532 0.43108 0.43245 0.43311 0.44085 0.44286 0.44782 0.44972 0.45264 0.45599 0.46129 0.46406 0.46952 0.47374 0.47713 0.47893 0.48705 0.49185 0.49683 0.49822 0.50194 0.50697 0.50784 0.51703 0.51873 0.52465 0.53256 0.53668 0.54312 0.54725 0.54919 0.54983 0.55426 0.55863 0.56033 0.56602 0.57482 0.57587 0.58065 0.58389 0.58688 0.59368 0.59532 0.59669 0.59966 0.60113 0.60579 0.60806 0.61069 0.61540 0.61821 0.62228 0.62792 0.63602 0.63985 0.64249 0.64800 0.65323 0.65690 0.65914 0.66519 0.66543 0.66725 0.67350 0.67708 0.68641 0.68981 0.69446 0.69703 0.69790 0.70391 0.70992 0.71314 0.71660 0.71788 0.72242 0.72498 0.73014 0.73400 0.73900 0.74698 0.74958 0.75413 0.75536 0.75978 0.76492 0.76909 0.77639 0.77683 0.78387 0.78695 0.80069 0.80225 0.80448 0.80524 0.80657 0.81846 0.82610 0.83080 0.83780 0.84276 0.84411 0.84951 0.85278 0.86156 0.86866 0.87141 0.87443 0.88569 0.88670 0.88950 0.89447 0.90326 0.91274 0.91551 0.92214 0.92469 0.92653 0.93581 0.94489 0.94838 0.95410 0.96090 0.96421 0.96913 0.97599 0.98148 0.99258 0.99395 1.00360 1.00620 1.00895 1.01637 1.02378 1.02550 1.03114 1.03509 1.03988 1.04452 1.05109 1.06070 1.06413 1.07328 1.07472 1.07863 1.08291 1.09111 1.09288 1.10084 1.10569 1.11508 1.11574 1.11898 1.12351 1.13160 1.13269 1.13544 1.13962 1.13992 1.14199 1.15331 1.15757 1.16160 1.16466 1.17170 1.17226 1.17744 1.18262 1.18671 1.18865 1.19081 1.19981 1.20231 1.20478 1.20919 1.21265 1.21615 1.22279 1.22855 1.23179 1.23337 1.23666 1.24191 1.24627 1.25080 1.25317 1.25986 1.26481 1.26875 1.27062 1.27111 1.27631 1.28227 1.28732 1.29230 1.29649 1.30024 1.30112 1.31016 1.31265 1.31811 1.32130 1.32966 1.33702 1.34009 1.34628 1.35282 1.35495 1.35965 1.36123 1.36567 1.36784 1.37108 1.37695 1.38117 1.38434 1.39238 1.39782 1.40034 1.40686 1.41764 1.42022 1.42394 1.43201 1.43787 1.44286 1.44938 1.45475 1.45994 1.46921 1.47156 1.47715 1.48113 1.49056 1.49346 1.50170 1.50840 1.51242 1.51621 1.52417 1.53293 1.54125 1.54514 1.55220 1.55725 1.56490 1.56557 1.56999 1.58133 1.59333 1.59820 1.60208 1.61320 1.61874 1.62631 1.63687 1.64292 1.65982 1.66739 1.67116 1.67464 1.68006 1.68571 1.69345 1.70064 1.70891 1.71742 1.73005 1.73764 1.74325 1.75168 1.75955 1.76318 1.77303 1.78039 1.78560 1.79656 1.81092 1.82101 1.84135 1.84717 1.85797 1.86199 1.86390 1.87720 1.88739 1.89233 1.91075 1.92095 1.93190 1.93630 1.94128 1.94281 1.95217 1.96006 1.97324 1.98254 1.99240 1.99671 2.00011 2.00293 2.00785 2.01594 2.02448 2.02866 2.04682 2.05036 2.06772 2.07199 2.08128 2.08447 2.10053 2.10855 2.11283 2.11818 2.12831 2.13525 2.14338 2.15171 2.15391 2.15667 2.16155 2.16253 2.17304 2.17905 2.18633 2.19204 2.20790 2.21022 2.22021 2.22235 2.22699 2.23304 2.24530 2.25002 2.26172 2.26389 2.27612 2.28185 2.30258 2.30415 2.31884 2.33173 2.33820 2.36070 2.36736 2.37441 2.39279 2.39344 2.40784 2.41318 2.42528 2.43357 2.44364 2.44751 2.45292 2.46681 2.47435 2.48885 2.49878 2.50278 2.50998 2.53895 2.54473 2.56460 2.58596 2.59815 2.60747 2.61670 2.62340 2.63814 2.65268 2.66279 2.66840 2.67458 2.67512 2.67959 2.69736 2.70254 2.71373 2.73322 2.75216 2.76829 2.77088 2.77964 2.79007 2.79874 2.80404 2.81028 2.81673 2.82873 2.83114 2.83653 2.85003 2.85616 2.86347 2.86476 2.87505 2.88402 2.88982 2.89304 2.89896 2.90624 2.90935 2.91757 2.92500 2.92731 2.94145 2.94517 2.95483 2.95834 2.97208 2.98394 2.98629 2.99278 2.99375 2.99700 3.00071 3.00526 3.03039 3.03380 3.04916 3.06386 3.06886 3.09056 3.10356 3.10645 3.11562 3.12428 3.14574 3.15855 3.17414 3.17920 3.18223 3.20337 3.21557 3.21978 3.22751 3.23426 3.23945 3.24601 3.24892 3.26566 3.26772 3.27372 3.27925 3.28151 3.29068 3.31143 3.31189 3.32735 3.33105 3.33465 3.34230 3.35267 3.35966 3.37454 3.37692 3.38451 3.38548 3.40373 3.40697 3.41875 3.42717 3.44044 3.44168 3.45017 3.46128 3.47376 3.48482 3.49530 3.51360 3.51969 3.52226 3.53117 3.54119 3.54706 3.55526 3.57609 3.57780 3.58872 3.59361 3.61047 3.61786 3.62084 3.62651 3.63222 3.63929 3.64844 3.66086 3.67055 3.68067 3.70026 3.70901 3.71947 3.72374 3.73246 3.74691 3.75842 3.76401 3.77292 3.77520 3.78052 3.78884 3.79911 3.80531 3.81359 3.82900 3.84103 3.84729 3.86417 3.87600 3.88370 3.90795 3.91603 3.92886 3.93248 3.94197 3.97812 3.98548 3.99884 4.02273 4.03559 4.04443 4.04643 4.08187 4.08669 4.09517 4.13523 4.13887 4.15327 4.16262 4.16813 4.18051 4.18184 4.18962 4.20095 4.20889 4.23078 4.24009 4.26160 4.26344 4.28855 4.28899 4.29145 4.29754 4.30807 4.31329 4.31573 4.32250 4.32300 4.33453 4.33748 4.33949 4.35668 4.36838 4.37314 4.38389 4.39102 4.39901 4.42480 4.42841 4.44695 4.45166 4.46117 4.46708 4.48107 4.49748 4.49924 4.50775 4.53413 4.54544 4.55778 4.56687 4.58211 4.58917 4.59489 4.62201 4.62414 4.62745 4.64289 4.64835 4.65954 4.67164 4.68009 4.70211 4.70829 4.73856 4.74592 4.75680 4.76959 4.78580 4.82164 4.82892 4.83273 4.84443 4.90258 4.92079 4.93374 4.94246 4.95087 4.96327 4.98221 4.99795 5.01567 5.02285 5.02459 5.03376 5.04299 5.05972 5.06548 5.07355 5.11542 5.13497 5.16422 5.17194 5.18017 5.19278 5.20117 5.21433 5.21590 5.22576 5.23514 5.24303 5.25548 5.26587 5.28663 5.29268 5.31180 5.32247 5.32609 5.32935 5.33936 5.34906 5.36953 5.39718 5.40608 5.40820 5.44880 5.46722 5.48540 5.48841 5.49909 5.52584 5.55925 5.57789 5.62799 5.65754 5.66989 5.68602 5.70111 5.72517 5.73972 5.75863 5.77330 5.81844 5.87010 5.87087 5.87373 5.89717 5.93001 5.93905 5.95901 5.97934 6.01937 6.04212 6.04513 6.07735 6.10746 6.13944 6.26841 6.29022 6.33290 6.41021 6.42129 6.52219 6.55131 6.58599 6.60887 6.61391 6.65468 6.69284 6.74757 6.77405 6.84409 6.87200 6.90879 7.05412 7.08243 7.09416 7.10455 7.13474 7.16387 7.17484 7.17988 7.19253 7.19717 7.23072 7.24923 7.27378 7.27946 7.28473 7.29078 7.31237 7.34002 7.34462 7.35897 7.38596 7.40717 7.41492 7.41759 7.42788 7.43126 7.43996 7.44297 7.45481 7.48211 7.51750 7.52888 7.55716 7.57395 7.61439 7.61684 7.62919 7.64150 7.70917 7.74867 7.77434 7.83744 7.84472 7.86748 7.89887 7.91183 7.91672 7.92730 7.94916 7.95478 7.96472 8.00769 8.01525 8.11427 8.15915 8.21385 8.23633 8.23803 8.25163 8.27556 8.30260 8.36979 8.41871 8.42920 8.45837 8.48675 8.52744 8.81387 9.19262 9.33719 10.05708 10.11183 10.17287 10.33444 10.37325 10.42682 10.48473 10.49869 10.51363 10.54724 10.55511 10.60881 10.62123 10.66682 10.69775 10.71439 10.78122 10.92382 10.93187 10.99321 11.10739 11.13899 11.24987 11.29096 11.46328 11.70004 12.23478 14.32930 14.35215 14.36335 14.38515 14.39866 14.44642 14.47582 14.49196 14.50966 14.52029 14.53641 14.63660 14.78361 15.03275 15.11997 17.85267 17.93577 18.23994 19.29783 19.34162 19.36901 19.47075 19.74588 23.94619 24.24031 24.52205 24.54955 24.86918 24.94910 25.02502 25.20260 25.26329 25.31456 25.37141 25.63098 25.75954 26.18045 26.55403 27.11979 27.29586 28.38731 28.46968 35.92526 36.17139 36.21768 36.33172 36.40302 50.07560 50.17649 50.31043 67.02955 190.25386 216.06961 216.13841 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 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.295227 -0.407804 0.767107 -0.516383 -0.572569 -0.552231 -0.503498 -0.615665 -0.639963 -0.537614 -0.990362 -1.092470 0.973524 0.673908 1.332209 -0.634452 -0.042447 1.572803 1.854384 0.930892 0.103829 -0.925385 -1.067674 -0.090508 -0.516578 0.260369 0.184016 0.183703 0.185539 0.165034 0.166115 0.162260 0.160549 0.162885 0.161705 -0.00000 -5.2839 8.9524 4.4837 11.3212 -162.5253 -152.2030 -165.5309 6.6114 17.8187 -6.9993 -2.4389 7.8834 -5.4445 6.6114 17.8187 -6.9993 -18.3194 132.9934 6.6522 -52.4720 64.0762 -13.9090 -31.9518 8.3864 22.3886 10.2809 -8586.8216 -3205.2072 -1546.5982 -63.6604 136.4351 73.1168 -78.5104 -14.7422 -32.1848 -1607.8777 -1590.8175 -749.1635 -105.3106 77.2691 -28.1803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-06-14T00:00:00.000 0 Single Point diclosulamCONF82 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2419.7562931 RMSD=3.675e-09 Dipole=1.6361054,4.011027,1.0362045 Quadrupole=5.6469202,-9.8263079,4.1793877,-9.6460761,4.4938165,8.2194231 PG=C01 [X(C13H10Cl2F1N5O3S1)] 0 -4.1582421947 -1.3298475827 1.9849076025 0 -1.0115016525 1.6455991492 -1.3654118573 0 -1.3161823766 -2.103715872 -0.3103836648 0 4.8110517573 1.1596624746 -2.8507761813 0 2.8988662382 0.9064604687 1.2837812136 0 -1.2705542929 -2.4782324397 1.0948216802 0 -1.6089121295 -3.0689366349 -1.3620412759 0 1.940445959 -0.1660322059 -0.4582430222 0 -2.4639004589 -0.8875645088 -0.4793738703 0 0.9035966521 -0.6830849482 0.2556296996 0 0.7658189954 -1.3055747405 -1.9442602488 0 3.8860880995 1.0473764212 -0.8083767566 0 0.2651472964 -1.3382254695 -0.6955550335 0 1.855352814 -0.5510154523 -1.7923810882 0 2.9586743642 0.6292030115 0.0089280681 0 -2.4999784431 0.2046709707 0.4295283645 0 2.8548908479 -0.1038730236 -2.6753177358 0 -3.2155600403 0.1043258958 1.6339460849 0 -1.8528438198 1.4236755105 0.1631386425 0 3.8118641266 0.6781827775 -2.0934882843 0 3.9569494133 1.7475876724 1.8675818017 0 -3.2407648658 1.1495778016 2.5507255584 0 -1.8850220396 2.4833835769 1.0590103891 0 -2.5677467872 2.331520138 2.2616987827 0 3.6355618481 1.885667218 3.3346717695 0 -2.6200876911 -0.6648261833 -1.4598748096 0 2.8556690533 -0.3609161858 -3.723844939 0 4.9120398545 1.2495897479 1.6936503843 0 3.9470264704 2.7049898458 1.3443652583 0 -3.7949736433 1.0407549951 3.4737970773 0 -1.3795999117 3.4098963958 0.8199094512 0 -2.5892126778 3.1488232418 2.9725821363 0 3.6307054914 0.9108178366 3.8279491494 0 4.4012467481 2.5080457875 3.8058323336 0 2.6636864358 2.3632101452 3.4799919296