Gaussian 16 GINC-DEPAZ16 APULGAR Optimization pyrithiobac_Na CONF1 octanol EM64L-G16RevC.01 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 84 84 544 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H11ClN2O4S)] C1[X(C13H11ClN2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 315.6680999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9762,.9352,-1.2251;.5099,-2.0093,-.2782;4.8149,.2404,.0291;1.0916,2.5332,1.6014;-1.1361,-.8529,-2.8527;-.7862,1.1424,-1.9035;2.7484,-.7352,-.0648;.8628,.4201,.7643;-1.1258,-1.4896,.1612;-1.8216,-.5849,-.6405;-1.7153,-2.0147,1.301;-3.0974,-.1976,-.2571;-3.0021,-1.6338,1.651;-3.6985,-.7227,.8764;1.465,-.6031,.2067;3.5149,.2981,.262;1.6376,1.4562,1.0646;3.0065,1.456,.8377;-1.1853,.0096,-1.8566;5.3521,-.9315,-.5759;-.3231,2.5698,1.7706;-1.1672,-2.7131,1.9187;-3.4652,-2.0443,2.5379;-4.7003,-.4214,1.1508;3.6332,2.301,1.0849;5.1958,-1.8148,.0439;6.4192,-.7483,-.6738;4.9277,-1.1079,-1.5647;-.6707,1.7954,2.4549;-.8449,2.4676,.8183;-.5417,3.5465,2.1953;-.6998,-.4558,-3.6249; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3967526/Gau-4669.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3967526/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_be #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 pyrithiobac_Na CONF1 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 35 32 16 16 16 16 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 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 17 18 20 20 20 21 21 21 12 9 15 16 20 17 21 19 32 19 15 16 15 17 10 11 12 19 13 22 14 14 23 24 18 18 25 26 27 28 29 30 31 1.7298 1.7717 1.7677 1.322 1.424 1.3215 1.4252 1.3186 0.9719 1.2019 1.3184 1.3275 1.3117 1.3281 1.3948 1.3865 1.3873 1.4957 1.3869 1.0816 1.3864 1.3838 1.0815 1.0816 1.3894 1.3876 1.0807 1.0903 1.0872 1.0903 1.0903 1.0907 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 17 19 15 15 2 2 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 2 7 3 3 7 4 4 8 16 16 17 5 5 6 3 3 3 26 26 27 4 4 4 29 29 30 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 32 16 17 10 11 11 12 19 19 13 22 22 10 14 14 14 23 23 13 24 24 7 8 8 7 18 18 8 18 18 17 25 25 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 101.3859 118.8 118.6411 110.4711 115.6866 115.9009 120.5493 119.0389 120.4006 118.7535 120.8596 120.3242 119.8642 119.9055 120.2282 119.6955 119.0326 121.2579 120.4311 119.997 119.5707 119.2656 120.2321 120.5023 112.9393 119.2853 127.7741 119.371 117.9831 122.6447 119.114 118.3036 122.5824 115.3894 122.29 122.3192 125.0747 111.7183 123.203 111.7869 105.6555 111.8172 109.1722 109.182 109.1225 111.885 111.6403 105.6064 109.1996 109.1955 109.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 20 20 16 16 16 21 21 17 17 17 32 32 16 16 15 15 17 17 15 15 2 2 11 11 2 2 10 10 9 9 19 19 9 9 12 12 9 9 22 22 1 1 10 10 11 11 23 23 3 3 7 7 4 4 8 8 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 9 9 15 15 16 16 20 20 20 17 17 21 21 21 19 19 15 15 16 16 15 15 17 17 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 10 11 7 8 7 18 26 27 28 8 18 29 30 31 6 10 2 8 3 18 2 7 4 18 12 19 12 19 13 22 13 22 1 14 1 14 5 6 5 6 14 23 14 23 13 24 13 24 12 24 12 24 17 25 17 25 16 25 16 25 77.0538 -104.1562 -178.0137 1.5961 0.395 -179.2171 -61.7986 179.5607 60.9637 -3.3925 176.6342 62.9106 -59.8168 -178.398 2.1385 -178.5665 179.1856 -0.3838 179.6143 -0.7924 -178.0216 1.5237 178.503 -1.5249 -179.6392 -2.5092 1.5873 178.7172 -179.1153 1.4121 -0.3234 -179.796 179.3989 -1.9776 2.2531 -179.1234 75.5827 -105.1069 -107.3323 71.9781 -0.5997 179.8075 178.8713 -0.7216 179.7139 -0.3375 1.0815 -178.97 0.2291 -179.7193 179.8237 -0.1247 -179.6879 0.7433 0.7136 -178.8552 -179.5171 0.0516 0.5106 -179.9207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 565 A 544 A 875 565 1997.8698255212 32 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= 544 RedAO= T EigKep= 1.63D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.12D-07 NBFU= 542 Berny optimization. local minimum Step number 14 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00849 0.00996 0.01374 0.01643 0.01845 0.01967 0.02010 0.02240 0.02253 0.02267 0.02280 0.02283 0.02286 0.02300 0.02353 0.02553 0.02601 0.02700 0.02772 0.02897 0.03137 0.04596 0.05987 0.07691 0.10176 0.10211 0.10774 0.10781 0.14812 0.15954 0.15988 0.16000 0.16000 0.16002 0.16005 0.16015 0.16025 0.16058 0.16926 0.21068 0.22416 0.23534 0.23787 0.24273 0.24811 0.24918 0.24989 0.24999 0.25001 0.25151 0.25209 0.25506 0.25797 0.26394 0.27254 0.28742 0.30941 0.32888 0.33710 0.34691 0.34769 0.34772 0.34952 0.35080 0.35139 0.35227 0.35810 0.35816 0.35862 0.35949 0.39744 0.41887 0.43674 0.44985 0.45282 0.46626 0.47752 0.47997 0.48194 0.49156 0.53310 0.56309 0.59289 0.59818 0.60251 0.61476 0.62953 0.64285 1.02355 -2.59572578e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.33110 3.39567 3.39123 2.53249 2.72940 2.53190 2.73262 2.52699 1.84061 2.28409 2.51358 2.52891 2.49892 2.52987 2.64925 2.63365 2.63395 2.84275 2.63195 2.04633 2.62882 2.62873 2.04770 2.04580 2.63368 2.62916 2.04163 2.06248 2.05725 2.06258 2.06219 2.06219 2.05718 1.76295 2.06835 2.06148 1.90915 2.01255 2.01772 2.09456 2.08896 2.09963 2.07152 2.10655 2.10447 2.09312 2.09013 2.09989 2.08840 2.07440 2.12037 2.10290 2.09390 2.08637 2.07872 2.09484 2.10962 1.97347 2.07761 2.23210 2.08593 2.05231 2.14494 2.07837 2.06161 2.14320 2.01570 2.13208 2.13538 2.17015 1.95192 2.16106 1.93286 1.83071 1.93204 1.92404 1.91850 1.92424 1.93287 1.93046 1.83003 1.91744 1.92534 1.92631 1.44924 -1.70072 -3.07895 0.06255 0.00657 -3.13012 -1.06782 3.13992 1.06465 -0.04126 3.10149 1.08241 -1.04765 -3.12417 0.01606 -3.13761 3.13681 -0.00468 3.13878 -0.00799 -3.12417 0.01731 3.12498 -0.01783 -3.13385 -0.03058 0.01616 3.11943 3.14116 0.01050 -0.00882 -3.13948 3.13491 -0.01267 0.03160 -3.11599 1.55969 -1.59391 -1.62095 1.50864 -0.00242 -3.13856 3.12817 -0.00796 3.13734 -0.00121 0.00169 -3.13686 0.00599 -3.13868 -3.14104 -0.00252 -3.13998 0.00852 0.00670 -3.12799 -3.13579 -0.00112 0.00700 -3.14150 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00018 -0.00017 -0.00004 -0.00017 0.00019 -0.00016 0.00022 0.00018 -0.00010 -0.00030 -0.00010 -0.00017 -0.00012 -0.00003 0.00016 -0.00003 0.00005 0.00010 -0.00002 0.00001 -0.00013 0.00015 0.00001 0.00001 0.00016 0.00005 0.00002 -0.00004 0.00000 -0.00003 -0.00008 -0.00002 -0.00000 -0.00026 0.00013 0.00010 0.00001 0.00020 0.00017 -0.00067 0.00060 0.00007 -0.00002 -0.00038 0.00040 -0.00012 0.00001 0.00011 -0.00027 0.00029 -0.00002 0.00009 0.00001 -0.00010 0.00000 0.00009 -0.00010 0.00001 0.00010 -0.00011 0.00018 0.00000 -0.00019 0.00013 0.00006 -0.00019 0.00011 -0.00010 -0.00002 0.00021 -0.00030 0.00011 -0.00004 -0.00005 -0.00008 0.00001 0.00015 -0.00000 -0.00001 -0.00014 -0.00008 0.00019 0.00004 -0.00001 0.00099 0.00114 0.00458 0.00511 -0.00002 -0.00003 0.00021 0.00024 0.00031 -0.00206 -0.00163 0.00061 0.00048 0.00061 0.00028 0.00091 0.00046 -0.00013 0.00008 0.00010 -0.00074 -0.00013 0.00089 0.00043 0.00038 0.00019 0.00022 0.00004 -0.00051 -0.00032 -0.00036 -0.00017 0.00005 0.00011 0.00025 0.00031 0.00181 0.00244 0.00161 0.00224 0.00017 0.00019 -0.00002 -0.00000 -0.00024 -0.00014 -0.00031 -0.00020 0.00016 0.00006 0.00014 0.00004 0.00019 -0.00002 0.00017 -0.00004 -0.00090 -0.00070 -0.00045 -0.00025 0.00020 0.00018 0.00004 0.00020 -0.00020 0.00019 -0.00025 -0.00022 0.00009 0.00031 0.00009 0.00017 0.00014 0.00001 -0.00016 0.00003 -0.00005 -0.00010 0.00003 -0.00001 0.00014 -0.00015 -0.00001 -0.00001 -0.00018 -0.00005 -0.00002 0.00004 -0.00000 0.00003 0.00008 0.00002 0.00000 0.00022 -0.00014 -0.00010 -0.00003 -0.00021 -0.00019 0.00066 -0.00060 -0.00006 0.00001 0.00038 -0.00039 0.00011 0.00000 -0.00011 0.00027 -0.00030 0.00003 -0.00009 -0.00002 0.00011 -0.00001 -0.00010 0.00011 -0.00002 -0.00010 0.00012 -0.00020 0.00001 0.00020 -0.00013 -0.00008 0.00020 -0.00012 0.00011 0.00002 -0.00021 0.00030 -0.00010 0.00005 0.00005 0.00009 -0.00001 -0.00016 -0.00000 0.00001 0.00015 0.00008 -0.00020 -0.00004 0.00001 -0.00118 -0.00123 -0.00454 -0.00507 0.00017 0.00005 -0.00029 -0.00033 -0.00040 0.00273 0.00227 -0.00116 -0.00103 -0.00116 -0.00018 -0.00083 -0.00041 0.00017 -0.00015 -0.00002 0.00063 0.00002 -0.00085 -0.00037 -0.00027 -0.00002 -0.00022 0.00003 0.00043 0.00026 0.00039 0.00022 -0.00006 -0.00013 -0.00032 -0.00040 -0.00206 -0.00272 -0.00180 -0.00245 -0.00020 -0.00022 -0.00003 -0.00005 0.00024 0.00017 0.00032 0.00025 -0.00015 -0.00008 -0.00013 -0.00006 -0.00016 0.00002 -0.00028 -0.00010 0.00097 0.00078 0.00050 0.00031 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00019 -0.00009 0.00004 0.00004 0.00015 0.00002 -0.00008 -0.00009 -0.00009 0.00067 0.00065 -0.00055 -0.00055 -0.00055 0.00011 0.00008 0.00005 0.00004 -0.00006 0.00008 -0.00011 -0.00011 0.00004 0.00006 0.00011 0.00017 0.00000 0.00007 -0.00008 -0.00006 0.00002 0.00005 -0.00001 -0.00002 -0.00007 -0.00008 -0.00025 -0.00028 -0.00018 -0.00021 -0.00003 -0.00003 -0.00005 -0.00006 0.00000 0.00003 0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00012 -0.00014 0.00007 0.00008 0.00005 0.00006 3.33112 3.39568 3.39124 2.53252 2.72939 2.53193 2.73259 2.52695 1.84060 2.28411 2.51357 2.52892 2.49894 2.52985 2.64925 2.63365 2.63395 2.84275 2.63196 2.04633 2.62882 2.62873 2.04770 2.04580 2.63366 2.62916 2.04163 2.06248 2.05725 2.06258 2.06220 2.06219 2.05718 1.76291 2.06833 2.06148 1.90913 2.01254 2.01770 2.09455 2.08896 2.09964 2.07151 2.10655 2.10448 2.09311 2.09014 2.09989 2.08840 2.07439 2.12038 2.10291 2.09390 2.08637 2.07872 2.09483 2.10963 1.97346 2.07761 2.23211 2.08591 2.05231 2.14495 2.07837 2.06159 2.14322 2.01569 2.13209 2.13538 2.17014 1.95191 2.16107 1.93286 1.83072 1.93204 1.92404 1.91849 1.92424 1.93287 1.93047 1.83004 1.91743 1.92534 1.92630 1.44904 -1.70081 -3.07891 0.06259 0.00672 -3.13010 -1.06790 3.13983 1.06456 -0.04060 3.10214 1.08185 -1.04820 -3.12472 0.01617 -3.13753 3.13685 -0.00463 3.13871 -0.00792 -3.12428 0.01720 3.12502 -0.01777 -3.13375 -0.03041 0.01616 3.11949 3.14107 0.01044 -0.00880 -3.13944 3.13491 -0.01269 0.03152 -3.11607 1.55944 -1.59419 -1.62113 1.50842 -0.00245 -3.13859 3.12812 -0.00802 3.13734 -0.00117 0.00170 -3.13681 0.00600 -3.13870 -3.14102 -0.00254 -3.13995 0.00852 0.00658 -3.12813 -3.13573 -0.00103 0.00705 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001279 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.297864e-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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 17 18 20 20 20 21 21 21 12 9 15 16 20 17 21 19 32 19 15 16 15 17 10 11 12 19 13 22 14 14 23 24 18 18 25 26 27 28 29 30 31 1.7627 1.7969 1.7946 1.3401 1.4443 1.3398 1.446 1.3372 0.974 1.2087 1.3301 1.3382 1.3224 1.3387 1.4019 1.3937 1.3938 1.5043 1.3928 1.0829 1.3911 1.3911 1.0836 1.0826 1.3937 1.3913 1.0804 1.0914 1.0887 1.0915 1.0913 1.0913 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 16 17 19 15 15 2 2 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 2 7 3 3 7 4 4 8 16 16 17 5 5 6 3 3 3 26 26 27 4 4 4 29 29 30 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 32 16 17 10 11 11 12 19 19 13 22 22 10 14 14 14 23 23 13 24 24 7 8 8 7 18 18 8 18 18 17 25 25 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 101.0095 118.5076 118.1141 109.3863 115.3106 115.6067 120.0097 119.6885 120.3 118.6893 120.6964 120.5774 119.9267 119.7555 120.3148 119.6564 118.8543 121.4884 120.4874 119.9719 119.5399 119.102 120.0255 120.8723 113.0718 119.0381 127.8902 119.5149 117.5885 122.896 119.0818 118.1217 122.7965 115.4909 122.1594 122.3485 124.3402 111.8366 123.8193 110.7445 104.8919 110.6978 110.2393 109.9217 110.2509 110.7456 110.6073 104.853 109.8612 110.3138 110.3694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 20 20 16 16 16 21 21 17 17 17 32 32 16 16 15 15 17 17 15 15 2 2 11 11 2 2 10 10 9 9 19 19 9 9 12 12 9 9 22 22 1 1 10 10 11 11 23 23 3 3 7 7 4 4 8 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 9 9 15 15 16 16 20 20 20 17 17 21 21 21 19 19 15 15 16 16 15 15 17 17 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 10 11 7 8 7 18 26 27 28 8 18 29 30 31 6 10 2 8 3 18 2 7 4 18 12 19 12 19 13 22 13 22 1 14 1 14 5 6 5 6 14 23 14 23 13 24 13 24 12 24 12 24 17 25 17 25 16 25 16 83.0351 -97.444 -176.4107 3.5836 0.3763 -179.3428 -61.1816 179.904 60.9997 -2.3641 177.7023 62.0175 -60.0259 -179.0018 0.9204 -179.7716 179.7258 -0.2679 179.8386 -0.4579 -179.0019 0.9915 179.0481 -1.0216 -179.5564 -1.752 0.9256 178.73 179.975 0.6015 -0.5055 -179.879 179.6174 -0.7257 1.8103 -178.5328 89.3635 -91.3243 -92.8737 86.4385 -0.1388 -179.8263 179.2311 -0.4563 179.7564 -0.0691 0.0968 -179.7286 0.343 -179.8331 -179.9682 -0.1443 -179.9073 0.4881 0.3838 -179.2208 -179.6677 -0.064 0.4013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0355228511 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9762,.9352,-1.2251;.5099,-2.0093,-.2783;4.8149,.2404,.0291;1.0916,2.5332,1.6014;-1.1361,-.8529,-2.8526;-.7862,1.1424,-1.9035;2.7484,-.7352,-.0648;.8628,.4201,.7643;-1.1258,-1.4896,.1612;-1.8216,-.5849,-.6405;-1.7153,-2.0147,1.301;-3.0974,-.1976,-.2571;-3.0021,-1.6338,1.651;-3.6985,-.7227,.8764;1.465,-.6031,.2067;3.5149,.2981,.262;1.6376,1.4561,1.0646;3.0065,1.456,.8377;-1.1853,.0096,-1.8566;5.3521,-.9315,-.5759;-.3231,2.5698,1.7706;-1.1672,-2.7131,1.9187;-3.4652,-2.0443,2.5379;-4.7003,-.4214,1.1508;3.6332,2.301,1.0849;5.1958,-1.8148,.0439;6.4192,-.7483,-.6738;4.9277,-1.1079,-1.5647;-.6707,1.7954,2.4549;-.8449,2.4676,.8183;-.5417,3.5465,2.1953;-.6998,-.4558,-3.6249; 0.000000 5.449077 0.000000 8.907264 4.867084 0.000000 6.018702 4.950395 4.646813 0.000000 3.729968 3.267150 6.701813 6.022236 0.000000 3.267916 3.775556 5.993405 4.212466 2.237105 0.000000 7.025407 2.584475 2.287189 4.025399 4.782807 4.404477 0.000000 5.257255 2.667126 4.023942 2.284395 4.324165 3.218375 2.361651 0.000000 3.990814 1.771694 6.188910 4.813972 3.080417 3.362444 3.953402 2.822286 0.000000 2.700872 2.756169 6.721095 4.820326 2.331402 2.377151 4.608562 3.192104 1.394805 0.000000 4.493842 2.728701 7.024731 5.352762 4.351774 4.593375 4.840106 3.586466 1.386452 2.413490 0.000000 1.729844 4.036840 7.929610 5.334686 3.318580 3.138105 5.873600 4.136187 2.394115 1.387314 2.764044 0.000000 3.977460 4.024618 8.200545 5.841601 4.937037 5.025094 6.067874 4.465651 2.400138 2.782887 1.386888 2.390114 0.000000 2.691110 4.549693 8.609494 5.837020 4.526461 4.437099 6.515194 4.703581 2.778212 2.417152 2.404691 1.386362 1.383811 0.000000 5.832907 1.767666 3.459077 3.452761 4.023367 3.545064 1.318412 1.311698 2.738624 3.394076 3.647478 4.603803 4.806558 5.208078 0.000000 7.663809 3.827027 1.321985 3.558404 5.714726 4.888944 1.327468 2.702001 4.974179 5.483873 5.812362 6.651166 6.937784 7.311114 2.239995 0.000000 6.085154 3.883887 3.556052 1.321549 5.326382 3.844871 2.703921 1.328148 4.138885 4.363455 4.831633 5.186757 5.605233 5.766866 2.237523 2.347175 0.000000 7.299642 4.414428 2.324206 2.326108 6.009279 4.690129 2.383827 2.382057 5.119655 5.446248 5.878455 6.418040 6.805301 7.050208 2.648551 1.389448 1.387576 0.000000 3.007400 3.072683 6.293804 4.848775 1.318552 1.201935 4.386273 3.351460 2.514551 1.495741 3.788016 2.501448 4.278369 3.784389 3.414189 5.163724 4.312184 5.188739 0.000000 9.535322 4.969552 1.423992 5.907349 6.876485 6.613746 2.660642 4.876095 6.543513 7.182343 7.392132 8.487277 8.674348 9.168702 3.978651 2.364148 4.710506 3.633170 6.727807 0.000000 4.999132 5.085354 5.904117 1.425204 5.809568 3.968790 4.870919 2.653390 4.440038 4.243996 4.814202 4.412159 4.986149 4.799306 3.963704 4.708160 2.362896 3.632820 4.522703 7.069142 0.000000 5.575304 2.852137 6.933948 5.720729 5.121218 5.442349 4.814340 3.907756 2.141785 3.392184 1.081553 3.845506 2.145587 3.384598 3.783031 5.808121 5.096996 5.997544 4.654716 7.204026 5.352015 0.000000 4.826903 4.871725 8.948433 6.526490 5.991845 6.087558 6.862650 5.286839 3.380686 3.864386 2.143112 3.370184 1.081512 2.135824 5.640762 7.706394 6.361049 7.551600 5.359867 9.416906 5.634907 2.472127 0.000000 2.830100 5.631242 9.603973 6.517573 5.377504 5.205241 7.553754 5.639674 3.859762 3.394468 3.386978 2.145158 2.145704 1.081558 6.239828 8.294444 6.610785 7.938428 4.646004 10.212362 5.337773 4.280742 2.466521 0.000000 8.068727 5.494735 2.599490 2.603993 6.942470 5.459302 3.365005 3.363905 6.153897 6.407861 6.875933 7.303780 7.735014 7.933458 3.729158 2.168548 2.167148 1.080651 6.092705 4.020145 4.024291 6.991478 8.448715 8.767203 0.000000 9.659093 4.700920 2.090239 6.178676 7.029070 6.951355 2.677163 4.928340 6.331025 7.157165 7.027327 8.454774 8.355893 8.999653 3.926012 2.708774 4.939777 4.015144 6.903548 1.090329 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6.746957 9.072626 10.127723 4.527693 0.000000 10.668361 6.122096 2.019767 6.698391 8.291580 7.409491 3.749897 5.900307 7.704394 8.335875 8.522748 9.631078 9.796845 10.305405 5.073666 3.249450 5.574605 4.357649 7.849233 1.088651 7.959266 8.298069 10.511288 11.336856 4.504283 1.788415 0.000000 9.210520 4.746384 2.095654 6.198061 6.596830 5.922291 2.686406 4.957292 6.367193 6.889745 7.348468 8.234743 8.622922 9.023010 3.948611 2.713477 4.949718 4.016505 6.280354 1.091469 7.276082 7.260217 9.434411 10.070421 4.513913 1.787260 1.788585 0.000000 5.393324 4.850483 6.212547 2.097572 6.320896 4.818859 4.954760 2.663454 4.055418 4.271495 3.956541 4.355332 4.066345 4.267438 3.925243 4.959531 2.716120 4.031678 5.037525 7.304743 1.091266 4.296721 4.481992 4.805183 4.545692 7.305012 8.179630 7.497568 0.000000 4.366076 4.838975 6.169248 2.095870 5.357656 3.520777 4.922401 2.667288 4.024746 3.692752 4.432428 3.791002 4.521334 4.222135 3.907824 4.922454 2.700485 3.998389 4.022982 7.257138 1.091262 5.079958 5.224166 4.755482 4.506923 7.474103 8.129387 7.234119 1.786305 0.000000 5.886085 6.219140 6.698572 2.020681 7.140337 5.263334 5.894174 3.734734 5.490036 5.368965 5.599619 5.334847 5.578408 5.447357 5.051783 5.575858 3.247026 4.362671 5.804515 7.963718 1.088613 6.046418 6.018567 5.801764 4.522529 8.177071 8.718100 8.151716 1.789070 1.789671 0.000000 4.125322 4.101861 7.152455 6.804321 0.974009 2.343755 5.385690 5.169767 4.058465 3.207607 5.360912 4.074700 5.906728 5.377093 4.797552 6.272890 6.081688 6.638296 1.897774 7.233193 6.668076 6.136314 6.973156 6.152404 7.522074 7.456603 8.163275 6.435919 6.893063 5.772800 7.547855 0.000000 C13H11ClN2O4S 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.135,.1956,-1.3742;.3946,-1.5897,1.1905;4.8662,-.259,-.4;1.4857,2.9717,-.5568;-1.8646,-2.5304,-1.3445;-.8166,-.6763,-2.0769;2.7352,-.791,.328;1.0221,.8641,.2642;-1.1649,-.6972,1.2039;-1.9422,-.6261,.0394;-1.6005,-.0863,2.3784;-3.1425,.0813,.0782;-2.8082,.6072,2.3943;-3.5849,.6985,1.2438;1.4963,-.3446,.5148;3.594,.1006,-.1805;1.8973,1.7323,-.2577;3.2268,1.4053,-.505;-1.4673,-1.2578,-1.2406;5.2647,-1.6109,-.0842;.0922,3.2961,-.347;-.9922,-.1451,3.2723;-3.1463,1.0848,3.3063;-4.5233,1.2382,1.2484;3.9271,2.1118,-.9265;5.1294,-1.8154,.9793;6.3204,-1.6596,-.3457;4.6952,-2.3293,-.6765;-.1718,3.2033,.7078;-.5478,2.6477,-.9477;-.0054,4.3307,-.6714;-1.5358,-2.9045,-2.1815; 0.4469442 0.1706726 0.1584611 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= 556 556 556 556 556 MxSgAt= 32 MxSgA2= 32. 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= 544 RedAO= T EigKep= 1.70D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.41D-07 NBFU= 542 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 -3.63066800e-01 -4.05977566e-01 9.39117193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 16 8 8 8 8 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 1 -0.009039643 0.009578600 -0.007494752 0.004376479 -0.012122989 -0.003688215 0.012542545 0.006675434 0.000805377 0.002322331 0.012956062 0.005409249 -0.000799604 -0.010071132 -0.012566029 0.005890868 0.013148337 -0.002918903 0.006467760 -0.008929674 -0.005123262 -0.010881275 0.001330050 0.003066111 -0.002068293 -0.001990748 0.000000713 0.000689675 0.001137171 -0.000428478 0.000850570 -0.003134457 0.003979839 0.002199433 -0.003957543 0.003598415 -0.001753843 -0.002013651 0.003879894 -0.004585209 0.001140621 0.002415000 -0.001999619 -0.002273536 -0.000260753 -0.006793294 0.005013188 0.003371163 0.007820518 -0.003750452 -0.002646874 0.003061232 0.004245525 0.001334840 -0.003825564 -0.001558126 0.009292380 0.006823193 -0.009365532 -0.005211590 -0.012796980 0.002178506 0.001776433 0.000656773 -0.000566919 0.000481497 -0.000613339 -0.000589485 0.001297782 -0.000883123 0.000621658 -0.000376522 -0.000013157 -0.000168307 -0.000085967 -0.001417205 -0.000187957 0.001708896 0.001435470 0.001418365 0.000468364 -0.001879168 0.001002954 -0.000819258 0.001223007 -0.001840533 0.000611901 0.001181425 -0.000866068 -0.001583085 0.000939515 0.001638438 0.000679405 0.000868522 0.001302198 -0.000973573 0.013148337 0.004962952 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1771.16005296619 -1771.16020155805 -0.000148591857 -1771.16020100671 0.000000551337 -1771.16020320808 -0.000002201366 -1771.16020329612 -0.000000088044 -1771.16020330381 -0.000000007682 -1771.16020330591 -0.000000002106 -1771.16020330592 -0.000000000003 -1771.16020330584 0.000000000074 -1771.16020330609 -0.000000000248 -1771.16020330589 0.000000000196 -1771.16020331 11 1.765931651589e+03 -8.116186804303e+03 2.608147657437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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) PT92155.100S 2022-06-27T21:02:56.000 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 Cl S O O O O 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 H 0.490224 0.234751 -0.207463 -0.200978 -0.049656 -0.250829 -0.022600 0.035254 0.510592 1.022644 -0.427924 -0.034046 -0.418965 -0.402750 -0.810199 0.245170 0.360422 -0.457990 -1.244177 -0.266840 -0.191750 0.179233 0.176411 0.185471 0.168359 0.175420 0.178399 0.175360 0.174247 0.177577 0.176084 0.320550 -0.00000 -101.56882 -88.87380 -19.18832 -19.17286 -19.17217 -19.13895 -14.32280 -14.32085 -10.33528 -10.28857 -10.28795 -10.28566 -10.25958 -10.23372 -10.22372 -10.21860 -10.21737 -10.20146 -10.19771 -10.19697 -10.18112 -9.48343 -7.96012 -7.24803 -7.23824 -7.23794 -5.92409 -5.91994 -5.91413 -1.13282 -1.09757 -1.09261 -1.04560 -0.99945 -0.91687 -0.89977 -0.86521 -0.82464 -0.79955 -0.77509 -0.74076 -0.73849 -0.69933 -0.68467 -0.65680 -0.62542 -0.61507 -0.60815 -0.56222 -0.55236 -0.54372 -0.51241 -0.51173 -0.50253 -0.49650 -0.49151 -0.47856 -0.47450 -0.46435 -0.45584 -0.45391 -0.43654 -0.43206 -0.42587 -0.42242 -0.41838 -0.40253 -0.38849 -0.37110 -0.36836 -0.36564 -0.36175 -0.35961 -0.35116 -0.34404 -0.33235 -0.31972 -0.31555 -0.28838 -0.28571 -0.28005 -0.27545 -0.26702 -0.24155 -0.05165 -0.04146 -0.03413 -0.02583 -0.01986 -0.00708 -0.00064 0.01080 0.01514 0.02095 0.02118 0.03013 0.03205 0.03754 0.04370 0.04471 0.04665 0.05398 0.05691 0.06035 0.06493 0.07181 0.07579 0.07954 0.08313 0.08567 0.09008 0.09573 0.09883 0.10206 0.10387 0.10703 0.10975 0.11583 0.11756 0.12302 0.12860 0.12944 0.13333 0.13853 0.14240 0.14522 0.14992 0.15293 0.15417 0.15713 0.15997 0.16325 0.16546 0.16792 0.17128 0.17831 0.18136 0.18187 0.18595 0.18805 0.19081 0.19301 0.19475 0.20652 0.20913 0.21040 0.21564 0.21697 0.22024 0.22644 0.22795 0.22986 0.23254 0.23698 0.24202 0.24518 0.24693 0.25046 0.25354 0.25669 0.26216 0.26523 0.26681 0.26821 0.27062 0.27651 0.27799 0.28343 0.28617 0.28758 0.29187 0.29626 0.29804 0.30027 0.30282 0.30649 0.31177 0.31632 0.32107 0.32968 0.33041 0.33244 0.33914 0.34386 0.34879 0.34986 0.35444 0.36119 0.36239 0.37075 0.37709 0.38103 0.38428 0.38896 0.39391 0.40705 0.41445 0.41526 0.42260 0.43132 0.43916 0.44623 0.44897 0.45354 0.45666 0.46498 0.47586 0.48142 0.49286 0.49959 0.50253 0.50963 0.52008 0.52504 0.54419 0.54515 0.54802 0.56223 0.56926 0.57082 0.57797 0.57914 0.58399 0.59182 0.59970 0.61215 0.61498 0.61672 0.62395 0.63652 0.63926 0.65163 0.65542 0.65885 0.66348 0.67357 0.67538 0.68653 0.69075 0.70184 0.70324 0.71657 0.71784 0.73350 0.73866 0.74220 0.74521 0.75918 0.76399 0.76749 0.77356 0.77791 0.78119 0.78634 0.80332 0.81119 0.82756 0.83529 0.85257 0.85484 0.86054 0.86340 0.87878 0.88912 0.89650 0.90825 0.91190 0.91873 0.92763 0.93159 0.94127 0.94728 0.95057 0.95746 0.96318 0.97389 0.97753 0.98073 0.99149 1.00073 1.00734 1.01692 1.02199 1.02590 1.03724 1.03966 1.04685 1.04996 1.06932 1.07929 1.08313 1.09873 1.10810 1.12595 1.13253 1.15138 1.15306 1.15937 1.16447 1.18415 1.20072 1.20248 1.21749 1.22400 1.22834 1.23304 1.24906 1.26981 1.27561 1.28777 1.30045 1.30596 1.32181 1.32768 1.33694 1.35020 1.35512 1.35939 1.37421 1.38161 1.39215 1.41461 1.42897 1.44961 1.46265 1.46989 1.48441 1.50972 1.51281 1.52014 1.54239 1.54334 1.54912 1.55520 1.56161 1.56809 1.58582 1.59393 1.60435 1.61420 1.62934 1.63240 1.63667 1.64294 1.66288 1.66871 1.68093 1.69459 1.70201 1.70639 1.71584 1.72024 1.73308 1.74385 1.75412 1.76128 1.77794 1.79689 1.81068 1.82096 1.82661 1.83604 1.87115 1.88883 1.90546 1.90773 1.91601 1.92374 1.93964 1.94311 1.95071 1.95142 1.96734 1.97154 1.97520 1.98290 2.00358 2.01811 2.02517 2.02996 2.04935 2.05756 2.10335 2.11142 2.11755 2.12731 2.13637 2.16191 2.18327 2.19983 2.21051 2.22417 2.24530 2.27015 2.28667 2.30981 2.31295 2.31730 2.35102 2.36134 2.37091 2.39529 2.43425 2.44422 2.45070 2.46839 2.46991 2.49885 2.51278 2.53041 2.53949 2.54494 2.54910 2.55629 2.57736 2.60111 2.61031 2.62016 2.66532 2.67848 2.69670 2.71047 2.71747 2.73240 2.74164 2.75031 2.75895 2.76934 2.77358 2.77847 2.78784 2.79751 2.80669 2.81208 2.82339 2.82431 2.83798 2.85490 2.85887 2.87689 2.88175 2.90396 2.91289 2.91972 2.95405 2.99155 3.00668 3.04492 3.04691 3.05362 3.07186 3.09537 3.09645 3.13502 3.13801 3.16549 3.17837 3.19037 3.20662 3.22195 3.23765 3.24623 3.28259 3.31859 3.33254 3.34572 3.36215 3.36614 3.39106 3.40522 3.46972 3.53837 3.56344 3.58564 3.59169 3.66743 3.72003 3.77501 3.78127 3.78781 3.78881 3.81106 3.81925 3.88515 3.93554 3.95713 3.96387 3.97836 4.01935 4.05339 4.06998 4.07423 4.10227 4.18057 4.20808 4.28996 4.40469 4.59128 4.82806 4.87823 5.00127 5.01440 5.01925 5.10467 5.17063 5.26500 5.36074 5.38433 5.41005 5.59845 5.75565 5.82736 5.85216 8.04653 9.79449 17.39261 17.55795 17.58283 23.49114 23.71409 23.80097 23.88959 23.89787 23.91804 23.92577 23.93074 23.94352 24.04339 24.05683 24.09957 24.15745 25.88083 26.18274 26.72433 35.62427 35.69226 49.88651 49.93909 49.97486 49.98321 189.23118 215.79101 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 Cl S O O O O 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 H 0.514260 0.346071 -0.222553 -0.213962 -0.083327 -0.237804 -0.016413 0.043984 0.632810 0.918847 -0.421899 -0.045157 -0.460496 -0.430107 -0.939943 0.275841 0.430453 -0.521227 -1.234481 -0.260084 -0.184618 0.182135 0.178639 0.189981 0.171873 0.177347 0.181071 0.178029 0.175131 0.180634 0.179134 0.315832 -0.00000 -4.68140423e-01 1.39173648e-01 1.09794843e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1899 0.3537 2.7907 3.0543 -121.8298 -125.1757 -128.6834 -11.9764 -6.6715 10.2538 3.3998 0.0540 -3.4538 -11.9764 -6.6715 10.2538 60.0215 0.3967 6.0585 -1.2040 -23.1531 20.2566 -24.5188 -9.3948 -33.6376 -15.9351 -5862.9533 -1709.9419 -1178.0163 -351.0725 -50.0632 -47.2713 90.7328 0.3377 92.8634 -1280.6201 -1208.0496 -455.7597 58.0633 25.2276 1.8623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1771.1602033 3.971E-9 5.827E-6 5.3036983,-9.1410564,3.8373581,-2.2889612,-9.9880582,0.537701 C01 [X(C13H11Cl1N2O4S1)] -0.539553 -0.6997968 0.8143602 -0.000001428 -0.000005783 -0.000006037 0.000005085 -0.000005958 0.000003583 0.000007533 0.000000229 0.000003496 -0.000004929 0.000016726 -0.000017208 -0.000004120 -0.000008377 0.000006091 -0.000002368 -0.000006527 -0.000007693 -0.000000842 -0.000002815 0.000002599 -0.000007451 0.000016748 -0.000001528 -0.000002829 -0.000005241 0.000005681 0.000001922 -0.000000226 -0.000000496 0.000003987 0.000000423 0.000004994 0.000000527 -0.000006494 0.000003957 -0.000000657 0.000004235 0.000005473 -0.000001616 0.000001827 0.000001178 0.000005211 -0.000000604 0.000004510 -0.000011885 0.000007092 -0.000004202 -0.000003021 -0.000010019 -0.000001708 0.000003426 0.000002327 -0.000001116 0.000011149 -0.000011869 -0.000009316 0.000001485 -0.000001119 0.000002558 -0.000001238 0.000000678 -0.000000628 0.000002053 0.000004192 0.000006866 -0.000000449 0.000004427 0.000003677 -0.000000587 0.000001339 -0.000001418 -0.000000903 0.000004377 -0.000004611 0.000000845 0.000001511 0.000007737 0.000001033 0.000000585 0.000004056 0.000000041 -0.000003467 0.000003861 -0.000001226 0.000005508 -0.000006803 -0.000001649 0.000003594 -0.000009076 -0.000001954 0.000006240 -0.000009185 0.000004854 -0.000013557 0.000010706 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0538,.8278,-1.4488;.5206,-2.0103,-.308;4.8689,.2822,.0555;1.1242,2.5039,1.7676;-1.4653,-1.0043,-3.0392;-.6199,.8773,-2.1351;2.7856,-.7169,-.0679;.8847,.4105,.8233;-1.1367,-1.4687,.1265;-1.8538,-.6372,-.7453;-1.7071,-1.8872,1.3272;-3.1335,-.226,-.3765;-2.9912,-1.47,1.6692;-3.7108,-.6342,.8215;1.4923,-.5966,.2191;3.5519,.3163,.301;1.6711,1.4376,1.1684;3.0423,1.4491,.9332;-1.2363,-.1571,-2.0302;5.416,-.876,-.6117;-.3081,2.5138,1.9665;-1.1446,-2.5277,1.995;-3.4342,-1.7926,2.6039;-4.7083,-.3039,1.0824;3.6702,2.2819,1.2148;5.2509,-1.7775,-.019;6.4819,-.6719,-.6978;4.9731,-.9958,-1.6021;-.614,1.6908,2.6146;-.8291,2.4458,1.01;-.5168,3.4692,2.4447;-1.0483,-.6618,-3.85; Gaussian 16 GINC-DEPAZ16 APULGAR Optimization pyrithiobac_Na CONF1 octanol EM64L-G16RevC.01 90 C1[X(C13H11ClN2O4S)] 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0538,.8278,-1.4488;.5206,-2.0103,-.308;4.8689,.2822,.0555;1.1242,2.5039,1.7676;-1.4653,-1.0043,-3.0392;-.6199,.8773,-2.1351;2.7856,-.7169,-.0679;.8847,.4105,.8233;-1.1367,-1.4687,.1265;-1.8538,-.6372,-.7453;-1.7071,-1.8872,1.3273;-3.1335,-.226,-.3765;-2.9912,-1.47,1.6692;-3.7108,-.6342,.8215;1.4923,-.5966,.2191;3.5519,.3163,.301;1.6711,1.4376,1.1684;3.0423,1.4491,.9332;-1.2363,-.1571,-2.0302;5.416,-.876,-.6117;-.3081,2.5138,1.9665;-1.1446,-2.5277,1.995;-3.4342,-1.7926,2.6039;-4.7083,-.3039,1.0824;3.6702,2.2819,1.2148;5.2509,-1.7775,-.019;6.4819,-.6719,-.6978;4.9731,-.9958,-1.6021;-.614,1.6908,2.6146;-.8291,2.4458,1.01;-.5168,3.4692,2.4447;-1.0483,-.6618,-3.85; Optimization pyrithiobac_Na CONF1 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 35 32 16 16 16 16 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 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyrithiobac_Na/octanol/CONF1/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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 17 18 20 20 20 21 21 21 12 9 15 16 20 17 21 19 32 19 15 16 15 17 10 11 12 19 13 22 14 14 23 24 18 18 25 26 27 28 29 30 31 1.7627 1.7969 1.7946 1.3401 1.4443 1.3398 1.446 1.3372 0.974 1.2087 1.3301 1.3382 1.3224 1.3387 1.4019 1.3937 1.3938 1.5043 1.3928 1.0829 1.3911 1.3911 1.0836 1.0826 1.3937 1.3913 1.0804 1.0914 1.0887 1.0915 1.0913 1.0913 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 16 17 19 15 15 2 2 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 2 7 3 3 7 4 4 8 16 16 17 5 5 6 3 3 3 26 26 27 4 4 4 29 29 30 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 20 21 32 16 17 10 11 11 12 19 19 13 22 22 10 14 14 14 23 23 13 24 24 7 8 8 7 18 18 8 18 18 17 25 25 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 101.0095 118.5076 118.1141 109.3863 115.3106 115.6067 120.0097 119.6885 120.3 118.6893 120.6964 120.5774 119.9267 119.7555 120.3148 119.6564 118.8543 121.4884 120.4874 119.9719 119.5399 119.102 120.0255 120.8723 113.0718 119.0381 127.8902 119.5149 117.5885 122.896 119.0818 118.1217 122.7965 115.4909 122.1594 122.3485 124.3402 111.8366 123.8193 110.7445 104.8919 110.6978 110.2393 109.9217 110.2509 110.7456 110.6073 104.853 109.8612 110.3138 110.3694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 9 9 20 20 16 16 16 21 21 17 17 17 32 32 16 16 15 15 17 17 15 15 2 2 11 11 2 2 10 10 9 9 19 19 9 9 12 12 9 9 22 22 1 1 10 10 11 11 23 23 3 3 7 7 4 4 8 8 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 9 9 15 15 16 16 20 20 20 17 17 21 21 21 19 19 15 15 16 16 15 15 17 17 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 10 11 7 8 7 18 26 27 28 8 18 29 30 31 6 10 2 8 3 18 2 7 4 18 12 19 12 19 13 22 13 22 1 14 1 14 5 6 5 6 14 23 14 23 13 24 13 24 12 24 12 24 17 25 17 25 16 25 16 25 83.0351 -97.444 -176.4107 3.5836 0.3763 -179.3428 -61.1816 179.904 60.9997 -2.3641 177.7023 62.0175 -60.0259 -179.0018 0.9204 -179.7716 179.7258 -0.2679 179.8386 -0.4579 -179.0019 0.9915 179.0481 -1.0216 -179.5564 -1.752 0.9256 178.73 179.975 0.6015 -0.5055 -179.879 179.6174 -0.7257 1.8103 -178.5328 89.3635 -91.3243 -92.8737 86.4385 -0.1388 -179.8263 179.2311 -0.4563 179.7564 -0.0691 0.0968 -179.7286 0.343 -179.8331 -179.9682 -0.1443 -179.9073 0.4881 0.3838 -179.2208 -179.6677 -0.064 0.4013 -179.9949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00322 0.00472 0.00497 0.00838 0.01207 0.01303 0.01385 0.01545 0.01665 0.01768 0.01866 0.01920 0.02046 0.02140 0.02260 0.02440 0.02480 0.02533 0.02773 0.03042 0.04324 0.04550 0.04662 0.05534 0.06630 0.08289 0.08312 0.08406 0.08410 0.10122 0.11049 0.11987 0.12175 0.12585 0.12687 0.15301 0.15400 0.16282 0.16404 0.16931 0.17241 0.18548 0.18586 0.18633 0.18852 0.18856 0.18999 0.20487 0.20953 0.21323 0.21831 0.22983 0.23163 0.23390 0.23593 0.24801 0.25406 0.26821 0.30424 0.30883 0.32243 0.32966 0.33088 0.33743 0.33787 0.34290 0.34404 0.35358 0.35507 0.35727 0.35894 0.36075 0.36226 0.36744 0.36969 0.40335 0.40714 0.42243 0.42571 0.42852 0.46207 0.46677 0.48926 0.49874 0.50389 0.51164 0.52789 0.55261 0.59395 0.84546 Angle between quadratic step and forces= 66.78 degrees. 1 2 0.00054953 0.00000024 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.33110 3.39567 3.39123 2.53249 2.72940 2.53190 2.73262 2.52699 1.84061 2.28409 2.51358 2.52891 2.49892 2.52987 2.64925 2.63365 2.63395 2.84275 2.63195 2.04633 2.62882 2.62873 2.04770 2.04580 2.63368 2.62916 2.04163 2.06248 2.05725 2.06258 2.06219 2.06219 2.05718 1.76295 2.06835 2.06148 1.90915 2.01255 2.01772 2.09456 2.08896 2.09963 2.07152 2.10655 2.10447 2.09312 2.09013 2.09989 2.08840 2.07440 2.12037 2.10290 2.09390 2.08637 2.07872 2.09484 2.10962 1.97347 2.07761 2.23210 2.08593 2.05231 2.14494 2.07837 2.06161 2.14320 2.01570 2.13208 2.13538 2.17015 1.95192 2.16106 1.93286 1.83071 1.93204 1.92404 1.91850 1.92424 1.93287 1.93046 1.83003 1.91744 1.92534 1.92631 1.44924 -1.70072 -3.07895 0.06255 0.00657 -3.13012 -1.06782 3.13992 1.06465 -0.04126 3.10149 1.08241 -1.04765 -3.12417 0.01606 -3.13761 3.13681 -0.00468 3.13878 -0.00799 -3.12417 0.01731 3.12498 -0.01783 -3.13385 -0.03058 0.01616 3.11943 3.14116 0.01050 -0.00882 -3.13948 3.13491 -0.01267 0.03160 -3.11599 1.55969 -1.59391 -1.62095 1.50864 -0.00242 -3.13856 3.12817 -0.00796 3.13734 -0.00121 0.00169 -3.13686 0.00599 -3.13868 -3.14104 -0.00252 -3.13998 0.00852 0.00670 -3.12799 -3.13579 -0.00112 0.00700 -3.14150 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00000 -0.00004 -0.00009 -0.00013 0.00005 0.00009 0.00002 0.00006 3.33112 3.39568 3.39125 2.53251 2.72941 2.53192 2.73261 2.52698 1.84060 2.28409 2.51356 2.52891 2.49894 2.52985 2.64926 2.63364 2.63395 2.84276 2.63196 2.04633 2.62882 2.62874 2.04770 2.04580 2.63367 2.62917 2.04163 2.06248 2.05725 2.06258 2.06219 2.06219 2.05718 1.76289 2.06834 2.06148 1.90909 2.01255 2.01770 2.09453 2.08897 2.09965 2.07151 2.10653 2.10450 2.09311 2.09012 2.09990 2.08840 2.07439 2.12038 2.10290 2.09391 2.08636 2.07872 2.09483 2.10963 1.97345 2.07762 2.23211 2.08592 2.05231 2.14494 2.07837 2.06159 2.14322 2.01569 2.13209 2.13538 2.17014 1.95189 2.16109 1.93285 1.83071 1.93204 1.92404 1.91850 1.92425 1.93288 1.93045 1.83003 1.91744 1.92535 1.92631 1.44898 -1.70079 -3.07883 0.06266 0.00672 -3.13006 -1.06796 3.13978 1.06450 -0.04033 3.10239 1.08145 -1.04861 -3.12512 0.01628 -3.13744 3.13688 -0.00461 3.13874 -0.00794 -3.12432 0.01716 3.12504 -0.01774 -3.13365 -0.03030 0.01617 3.11952 3.14096 0.01033 -0.00883 -3.13946 3.13495 -0.01266 0.03156 -3.11606 1.55928 -1.59437 -1.62129 1.50826 -0.00244 -3.13858 3.12813 -0.00801 3.13728 -0.00125 0.00166 -3.13686 0.00602 -3.13866 -3.14100 -0.00250 -3.13998 0.00847 0.00660 -3.12813 -3.13574 -0.00103 0.00702 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002490 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.018666e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 875 565 84 84 1970.9780002273 32 32 32 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 -0.0346070716 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.502855 0.000000 9.065115 4.929068 0.000000 6.321899 5.005005 4.678667 0.000000 3.547750 3.523494 7.166264 6.489879 0.000000 3.502206 3.602345 5.939709 4.573715 2.252251 0.000000 7.146329 2.619265 2.313853 4.062290 5.194349 4.290893 0.000000 5.452156 2.696826 4.059540 2.308908 4.737478 3.351732 2.382937 0.000000 4.032940 1.796913 6.256101 4.856573 3.216349 3.299291 3.998415 2.846644 0.000000 2.735219 2.777438 6.832409 5.004971 2.355342 2.397478 4.689215 3.325348 1.401924 0.000000 4.537017 2.766204 7.040436 5.243230 4.461331 4.562023 4.847660 3.500137 1.393667 2.424707 0.000000 1.762745 4.067033 8.030202 5.493438 3.237028 3.260090 5.947392 4.241600 2.405048 1.393828 2.774326 0.000000 4.016310 4.066174 8.213106 5.721645 4.971293 5.060152 6.079050 4.390245 2.412232 2.795840 1.392769 2.398460 0.000000 2.721988 4.590712 8.662511 5.841240 4.481556 4.536526 6.557510 4.712824 2.793830 2.429711 2.416770 1.391111 1.391065 0.000000 5.964121 1.794564 3.492945 3.485190 4.419319 3.489445 1.330127 1.322372 2.771461 3.482560 3.623496 4.678730 4.792393 5.238058 0.000000 7.821164 3.869480 1.340135 3.581902 6.170385 4.863450 1.338243 2.719480 5.019979 5.587995 5.793605 6.741521 6.919148 7.343162 2.254362 0.000000 6.324270 3.923150 3.577635 1.339826 5.788268 4.059047 2.722495 1.338749 4.173229 4.515750 4.742502 5.314013 5.517347 5.777348 2.251922 2.355213 0.000000 7.510966 4.457176 2.338433 2.342665 6.489781 4.811727 2.399827 2.397020 5.160258 5.580461 5.817436 6.531605 6.742781 7.068047 2.664050 1.393684 1.391290 0.000000 3.040833 3.080092 6.466639 5.203524 1.337228 1.208691 4.509939 3.600556 2.526172 1.504318 3.806249 2.517733 4.299886 3.805724 3.563458 5.346576 4.607337 5.446833 0.000000 9.658240 5.034261 1.444335 5.958578 7.298064 6.467368 2.690812 4.924145 6.620780 7.274953 7.451224 8.577424 8.731316 9.241872 4.020409 2.393679 4.748269 3.664311 6.839759 0.000000 5.342001 5.130953 5.952530 1.446038 6.226767 4.426967 4.913834 2.674505 4.464516 4.435263 4.661974 4.580296 4.812203 4.774849 3.996140 4.743603 2.390003 3.664186 4.895798 7.134614 0.000000 5.619855 2.888635 6.915155 5.524136 5.269351 5.378361 4.793768 3.758212 2.147767 3.403801 1.082870 3.857162 2.152889 3.398290 3.719662 5.745880 4.933023 5.871301 4.672316 7.250106 5.110494 0.000000 4.865702 4.916057 8.929840 6.319709 6.028497 6.124335 6.854306 5.165070 3.394302 3.879433 2.149860 3.380509 1.083595 2.143730 5.602569 7.652293 6.209614 7.432742 5.383454 9.460845 5.359500 2.480700 0.000000 2.848825 5.673278 9.649931 6.509324 5.290986 5.335014 7.592835 5.644416 3.876380 3.405809 3.402026 2.148105 2.156977 1.082589 6.267256 8.320229 6.613382 7.947762 4.665261 10.280990 5.299331 4.298641 2.480853 0.000000 8.298775 5.537308 2.603768 2.614757 7.434341 5.621360 3.379425 3.378479 6.193382 6.548121 6.805089 7.423784 7.658765 7.945941 3.744410 2.170829 2.170591 1.080384 6.368122 4.044342 4.055280 6.850058 8.306900 8.769445 0.000000 9.767831 4.744869 2.096187 6.209049 7.404539 6.781757 2.684306 4.955897 6.396797 7.232211 7.087933 8.534279 8.418841 9.073440 3.946941 2.715387 4.956008 4.024357 6.982472 1.091417 7.297917 6.746957 9.072626 10.127723 4.527693 0.000000 10.668361 6.122096 2.019767 6.698391 8.291580 7.409491 3.749897 5.900307 7.704394 8.335875 8.522748 9.631078 9.796845 10.305405 5.073666 3.249450 5.574605 4.357649 7.849233 1.088651 7.959266 8.298069 10.511288 11.336856 4.504283 1.788415 0.000000 9.210520 4.746384 2.095654 6.198061 6.596830 5.922291 2.686406 4.957292 6.367193 6.889745 7.348468 8.234743 8.622922 9.023010 3.948611 2.713477 4.949718 4.016505 6.280354 1.091469 7.276082 7.260217 9.434411 10.070421 4.513913 1.787260 1.788585 0.000000 5.393324 4.850483 6.212547 2.097572 6.320896 4.818859 4.954760 2.663454 4.055418 4.271495 3.956541 4.355332 4.066345 4.267438 3.925243 4.959531 2.716120 4.031678 5.037525 7.304743 1.091266 4.296721 4.481992 4.805183 4.545692 7.305012 8.179630 7.497568 0.000000 4.366076 4.838975 6.169248 2.095870 5.357656 3.520777 4.922401 2.667288 4.024746 3.692752 4.432428 3.791002 4.521334 4.222135 3.907824 4.922454 2.700485 3.998389 4.022982 7.257138 1.091262 5.079958 5.224166 4.755482 4.506923 7.474103 8.129387 7.234119 1.786305 0.000000 5.886085 6.219140 6.698572 2.020681 7.140337 5.263334 5.894174 3.734734 5.490036 5.368965 5.599619 5.334847 5.578408 5.447357 5.051783 5.575858 3.247026 4.362671 5.804515 7.963718 1.088613 6.046418 6.018567 5.801764 4.522529 8.177071 8.718100 8.151716 1.789070 1.789671 0.000000 4.125322 4.101861 7.152455 6.804321 0.974009 2.343755 5.385690 5.169767 4.058465 3.207607 5.360912 4.074700 5.906728 5.377093 4.797552 6.272890 6.081688 6.638296 1.897774 7.233193 6.668076 6.136314 6.973156 6.152404 7.522074 7.456603 8.163275 6.435919 6.893063 5.772800 7.547855 0.000000 C13H11ClN2O4S 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.135,.1956,-1.3742;.3946,-1.5897,1.1905;4.8662,-.259,-.4;1.4857,2.9717,-.5568;-1.8646,-2.5304,-1.3445;-.8166,-.6763,-2.0769;2.7352,-.791,.328;1.0221,.8641,.2642;-1.1649,-.6972,1.2039;-1.9422,-.6261,.0394;-1.6005,-.0863,2.3784;-3.1425,.0813,.0782;-2.8082,.6072,2.3943;-3.5849,.6985,1.2438;1.4963,-.3446,.5148;3.594,.1006,-.1805;1.8973,1.7323,-.2577;3.2268,1.4053,-.505;-1.4673,-1.2578,-1.2406;5.2647,-1.6109,-.0842;.0922,3.2961,-.347;-.9922,-.1451,3.2723;-3.1463,1.0848,3.3063;-4.5233,1.2382,1.2484;3.9271,2.1118,-.9265;5.1294,-1.8154,.9793;6.3204,-1.6596,-.3457;4.6952,-2.3293,-.6765;-.1718,3.2033,.7078;-.5478,2.6477,-.9477;-.0054,4.3307,-.6714;-1.5358,-2.9045,-2.1815; 0.4469442 0.1706726 0.1584611 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= 544 RedAO= T EigKep= 1.70D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.41D-07 NBFU= 542 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1771.16020330607 -1771.16020331 1 1.765931652065e+03 -8.116186804764e+03 2.608147657423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9873 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.89D-14 1.01D-09 XBig12= 2.66D+02 5.19D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.89D-14 1.01D-09 XBig12= 4.94D+01 1.17D+00. 96 vectors produced by pass 2 Test12= 3.89D-14 1.01D-09 XBig12= 4.41D-01 7.17D-02. 96 vectors produced by pass 3 Test12= 3.89D-14 1.01D-09 XBig12= 3.01D-03 5.50D-03. 96 vectors produced by pass 4 Test12= 3.89D-14 1.01D-09 XBig12= 1.94D-05 4.70D-04. 87 vectors produced by pass 5 Test12= 3.89D-14 1.01D-09 XBig12= 4.27D-08 1.33D-05. 55 vectors produced by pass 6 Test12= 3.89D-14 1.01D-09 XBig12= 6.70D-11 6.43D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.01D-09 XBig12= 1.04D-13 3.76D-08. 1 vectors produced by pass 8 Test12= 3.89D-14 1.01D-09 XBig12= 1.71D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 626 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.275 -34.164 266.828 -11.590 -6.561 255.864 369.258 -36.999 313.201 -9.172 -13.457 300.999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60123.800S 2022-06-27T21:44:45.000 -101.56882 -88.87380 -19.18832 -19.17286 -19.17217 -19.13895 -14.32280 -14.32085 -10.33528 -10.28857 -10.28795 -10.28566 -10.25958 -10.23372 -10.22372 -10.21860 -10.21737 -10.20146 -10.19771 -10.19697 -10.18112 -9.48343 -7.96012 -7.24803 -7.23824 -7.23794 -5.92409 -5.91994 -5.91413 -1.13282 -1.09757 -1.09261 -1.04560 -0.99945 -0.91687 -0.89977 -0.86521 -0.82464 -0.79955 -0.77509 -0.74076 -0.73849 -0.69933 -0.68467 -0.65680 -0.62542 -0.61507 -0.60815 -0.56222 -0.55236 -0.54372 -0.51241 -0.51173 -0.50253 -0.49650 -0.49151 -0.47856 -0.47450 -0.46435 -0.45584 -0.45391 -0.43654 -0.43206 -0.42587 -0.42242 -0.41838 -0.40253 -0.38849 -0.37110 -0.36836 -0.36564 -0.36175 -0.35961 -0.35116 -0.34404 -0.33235 -0.31972 -0.31555 -0.28838 -0.28571 -0.28005 -0.27545 -0.26702 -0.24155 -0.05165 -0.04146 -0.03413 -0.02583 -0.01986 -0.00708 -0.00064 0.01080 0.01514 0.02095 0.02118 0.03013 0.03205 0.03754 0.04370 0.04471 0.04665 0.05398 0.05691 0.06035 0.06493 0.07181 0.07579 0.07954 0.08313 0.08567 0.09008 0.09573 0.09883 0.10206 0.10387 0.10703 0.10975 0.11583 0.11756 0.12302 0.12860 0.12944 0.13333 0.13853 0.14240 0.14522 0.14992 0.15293 0.15417 0.15713 0.15997 0.16325 0.16546 0.16792 0.17128 0.17831 0.18136 0.18187 0.18595 0.18805 0.19081 0.19301 0.19475 0.20652 0.20913 0.21040 0.21564 0.21697 0.22024 0.22644 0.22795 0.22986 0.23254 0.23698 0.24202 0.24518 0.24693 0.25046 0.25354 0.25669 0.26216 0.26523 0.26681 0.26821 0.27062 0.27651 0.27799 0.28343 0.28617 0.28758 0.29187 0.29626 0.29804 0.30027 0.30282 0.30649 0.31177 0.31632 0.32107 0.32968 0.33041 0.33244 0.33914 0.34386 0.34879 0.34986 0.35444 0.36119 0.36239 0.37075 0.37709 0.38103 0.38428 0.38896 0.39391 0.40705 0.41445 0.41526 0.42260 0.43132 0.43916 0.44623 0.44897 0.45354 0.45666 0.46498 0.47586 0.48142 0.49286 0.49959 0.50253 0.50963 0.52008 0.52504 0.54419 0.54515 0.54802 0.56223 0.56926 0.57082 0.57797 0.57914 0.58399 0.59182 0.59970 0.61215 0.61498 0.61672 0.62395 0.63652 0.63926 0.65163 0.65542 0.65885 0.66348 0.67357 0.67538 0.68653 0.69075 0.70184 0.70324 0.71657 0.71784 0.73350 0.73866 0.74220 0.74521 0.75918 0.76399 0.76749 0.77356 0.77791 0.78119 0.78634 0.80332 0.81119 0.82756 0.83529 0.85257 0.85484 0.86054 0.86340 0.87878 0.88912 0.89650 0.90825 0.91190 0.91873 0.92763 0.93159 0.94127 0.94728 0.95057 0.95746 0.96318 0.97389 0.97753 0.98073 0.99149 1.00073 1.00734 1.01692 1.02199 1.02590 1.03724 1.03966 1.04685 1.04996 1.06932 1.07929 1.08313 1.09873 1.10810 1.12595 1.13253 1.15138 1.15306 1.15937 1.16447 1.18415 1.20072 1.20248 1.21749 1.22400 1.22834 1.23304 1.24906 1.26981 1.27561 1.28777 1.30045 1.30596 1.32181 1.32768 1.33694 1.35020 1.35512 1.35939 1.37421 1.38161 1.39215 1.41461 1.42897 1.44961 1.46265 1.46989 1.48441 1.50972 1.51281 1.52014 1.54239 1.54334 1.54912 1.55520 1.56161 1.56809 1.58582 1.59393 1.60435 1.61420 1.62934 1.63240 1.63667 1.64294 1.66288 1.66871 1.68093 1.69459 1.70201 1.70639 1.71584 1.72024 1.73308 1.74385 1.75412 1.76128 1.77794 1.79689 1.81068 1.82096 1.82661 1.83604 1.87115 1.88883 1.90546 1.90773 1.91601 1.92374 1.93964 1.94311 1.95071 1.95142 1.96734 1.97154 1.97520 1.98290 2.00358 2.01811 2.02517 2.02996 2.04935 2.05756 2.10335 2.11142 2.11755 2.12731 2.13637 2.16191 2.18327 2.19983 2.21051 2.22417 2.24530 2.27015 2.28667 2.30981 2.31295 2.31730 2.35102 2.36134 2.37091 2.39529 2.43425 2.44422 2.45070 2.46839 2.46991 2.49885 2.51278 2.53041 2.53949 2.54494 2.54910 2.55629 2.57736 2.60111 2.61031 2.62016 2.66532 2.67848 2.69670 2.71047 2.71747 2.73240 2.74164 2.75031 2.75895 2.76934 2.77358 2.77847 2.78784 2.79751 2.80669 2.81208 2.82339 2.82431 2.83798 2.85490 2.85887 2.87689 2.88175 2.90396 2.91289 2.91972 2.95405 2.99155 3.00668 3.04492 3.04691 3.05362 3.07186 3.09537 3.09645 3.13502 3.13801 3.16549 3.17837 3.19037 3.20662 3.22195 3.23765 3.24623 3.28259 3.31859 3.33254 3.34572 3.36215 3.36614 3.39106 3.40522 3.46972 3.53837 3.56344 3.58564 3.59169 3.66743 3.72003 3.77501 3.78127 3.78781 3.78881 3.81106 3.81925 3.88515 3.93554 3.95713 3.96387 3.97836 4.01935 4.05339 4.06998 4.07423 4.10227 4.18057 4.20808 4.28996 4.40469 4.59128 4.82806 4.87823 5.00127 5.01440 5.01925 5.10467 5.17063 5.26500 5.36074 5.38433 5.41005 5.59845 5.75565 5.82736 5.85216 8.04653 9.79449 17.39261 17.55795 17.58283 23.49114 23.71409 23.80097 23.88959 23.89787 23.91804 23.92577 23.93074 23.94352 24.04339 24.05683 24.09957 24.15745 25.88083 26.18274 26.72433 35.62427 35.69226 49.88651 49.93909 49.97486 49.98321 189.23118 215.79101 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 Cl S O O O O 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 H 0.514260 0.346071 -0.222553 -0.213962 -0.083327 -0.237804 -0.016412 0.043984 0.632810 0.918847 -0.421899 -0.045157 -0.460496 -0.430107 -0.939943 0.275841 0.430453 -0.521227 -1.234481 -0.260084 -0.184618 0.182135 0.178639 0.189981 0.171873 0.177347 0.181071 0.178029 0.175131 0.180634 0.179134 0.315832 -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 Cl S O O O O N N C C C C C C C C C C C C C 0.514260 0.346071 -0.222553 -0.213962 0.232505 -0.237804 -0.016412 0.043984 0.632810 0.918847 -0.239764 -0.045157 -0.281857 -0.240126 -0.939943 0.275841 0.430453 -0.349355 -1.234481 0.276362 0.350281 -0.00000 -4.68140431e-01 1.39173545e-01 1.09794839e+00 3.47275281e+02 -3.41642764e+01 2.66827696e+02 -1.15896953e+01 -6.56097825e+00 2.55864183e+02 -0.0024 -0.0017 0.0004 2.4033 11.1378 14.9805 21.1426 26.9722 39.5341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1113 26.6268 39.0674 60.2701 72.3096 81.1947 121.4690 130.3084 142.3903 155.4902 176.6540 186.2258 190.4113 195.5590 203.0926 225.6391 243.1286 254.9532 309.6343 352.6905 371.2168 382.9513 400.2909 440.9398 448.4501 469.1257 506.5113 552.4076 583.6227 615.7099 629.3266 646.6251 665.5843 674.9909 704.6837 753.5090 760.7656 770.0660 791.2007 798.5193 801.5780 836.3364 910.3057 915.4640 932.6271 999.4634 1004.3267 1017.6952 1066.4032 1071.5911 1092.1300 1141.5705 1170.0331 1170.5608 1176.0363 1181.8667 1199.4847 1211.3242 1224.2398 1230.9301 1303.3887 1304.2763 1319.3281 1359.9253 1390.5096 1419.2830 1461.4076 1465.3198 1478.7428 1478.9409 1481.8380 1486.2428 1491.4566 1497.4454 1570.1196 1592.8466 1599.4701 1616.2502 1759.3683 3046.6474 3048.1400 3125.1020 3127.3983 3152.9339 3153.8956 3186.2920 3201.0950 3208.4240 3228.3462 3701.6775 5.7623 9.4056 7.3368 9.9017 3.0796 6.9153 3.6496 5.8451 4.7706 7.1657 4.4660 4.1036 1.6363 2.6970 3.3957 4.7051 2.3013 2.7625 6.9283 6.7542 5.1652 5.5446 6.2598 10.5636 7.8434 10.1425 7.3941 5.8467 3.9264 1.2080 5.8477 4.7548 5.3199 5.5261 11.9367 5.9836 2.7796 2.6267 4.3141 3.7547 2.9874 2.2878 7.7466 6.7570 1.3852 9.8299 1.3370 9.8481 6.1688 2.2955 4.0528 2.8828 1.2662 1.2657 1.3820 1.9856 1.4850 1.7898 1.8687 1.6055 8.3659 8.3943 7.9535 2.1238 3.4247 2.4733 2.1467 3.3614 1.0437 1.0441 1.1505 1.0617 1.3012 1.4869 10.1043 6.4348 7.3344 6.6815 10.6797 1.0295 1.0293 1.1084 1.1085 1.1066 1.1069 1.0888 1.0932 1.0970 1.0947 1.0645 0.0014 0.0039 0.0066 0.0212 0.0095 0.0269 0.0317 0.0585 0.0570 0.1021 0.0821 0.0838 0.0350 0.0608 0.0825 0.1411 0.0801 0.1058 0.3914 0.4950 0.4194 0.4791 0.5910 1.2101 0.9294 1.3151 1.1177 1.0512 0.7880 0.2698 1.3645 1.1713 1.3885 1.4834 3.4924 2.0017 0.9478 0.9177 1.5912 1.4106 1.1309 0.9428 3.7821 3.3365 0.7099 5.7854 0.7946 6.0095 4.1333 1.5531 2.8481 2.2134 1.0213 1.0218 1.1262 1.6341 1.2588 1.5473 1.6501 1.4332 8.3736 8.4135 8.1567 2.3142 3.9014 2.9353 2.7012 4.2524 1.3446 1.3455 1.4884 1.3818 1.7053 1.9644 14.6765 9.6191 11.0553 10.2834 19.4771 5.6303 5.6348 6.3781 6.3880 6.4815 6.4871 6.5129 6.6002 6.6533 6.7222 8.5938 0.4386 0.6487 0.5581 4.9930 10.4914 0.5795 0.1643 0.2006 0.8026 0.3206 11.3925 1.1567 0.2863 2.0963 4.5133 0.6408 11.1616 0.2181 2.2054 16.3346 1.9650 0.8641 6.6996 5.0230 13.9319 24.1059 0.8672 11.3038 1.7387 141.1282 7.4822 1.0318 74.7676 4.0647 0.2044 140.1214 54.5698 0.6583 12.6744 27.8223 16.2251 82.2126 154.9074 61.3978 2.9269 26.7241 0.9987 0.8358 96.8268 137.9519 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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) 0 1-A -1771.1602033 2.797E-9 5.827E-6 0.2272787 0.2472518 -1770.9129515 -1770.9120073 -1770.9837281 5.3036996,-9.1410571,3.8373575,-2.2889626,-9.9880584,0.5377007 C01 [X(C13H11Cl1N2O4S1)] -0.539553 -0.6997968 0.8143601 -0.4644196 0.2996974 -0.2725625 0.3798621 -0.3898319 0.3334377 -0.330272 0.3265868 -0.4293869 -0.1372674 -0.3646588 -0.1825328 -0.6460197 -0.3245004 -0.0067029 -0.3100814 -0.0095321 -0.1178425 -2.4156345 0.5823941 0.6053877 0.3673768 -0.7583456 -0.242945 0.5248109 -0.2808546 -0.6129736 -1.4173246 0.6444843 0.4720043 0.7907872 -1.3946087 -0.6283655 0.546434 -0.6039952 -0.7719471 -0.5282682 -0.1044241 -0.0343298 -0.1625377 -0.8796041 -0.4551207 -0.1858424 -0.6555143 -1.5268807 -0.8225816 -0.5195707 0.0691519 -0.4728681 -1.3092978 -0.0165712 0.1766723 0.1808951 -0.9657621 -2.1919568 -0.4858055 0.0143614 -0.6618308 -0.9578783 -0.243252 -0.0193224 -0.2496005 -0.4186419 -0.9919052 -0.1241354 0.0512791 -0.496878 -1.7064562 -0.674545 -0.0999977 -0.7012231 -0.5922493 0.4561161 -0.016185 -0.0211321 0.0616511 -0.1181275 -0.1612184 0.0129508 -0.1497309 0.0453973 -0.3232569 0.081986 -0.0725464 0.0858341 -0.1475828 0.1568036 0.1237299 0.1180982 -0.2679206 -0.2648751 -0.1025754 0.0922927 0.0477071 -0.0465898 -0.0322149 0.0082925 -0.0065805 -0.1035625 0.5024676 -0.4730456 0.4289475 -0.5398235 0.4805702 -0.498254 0.4901798 -0.4864395 0.5245685 0.0121865 -0.0292125 -0.0761602 -0.0825123 -0.0794708 -0.0566599 -0.038848 -0.0671503 0.0512609 -0.0983943 -0.0135573 -0.0773186 0.0708418 -0.1528559 0.067306 -0.1309159 0.0960212 -0.185405 1.860714 0.571171 0.0533818 1.0497856 1.5145114 0.5999675 0.173514 0.592617 0.4584426 2.9412224 -0.2878901 -0.5571227 -0.0621851 1.1689876 0.4395479 -0.4582181 0.4665104 0.6151673 1.8212851 -0.5108206 -0.4930783 -0.4791604 1.9346933 0.8796497 -0.489978 0.8570091 0.8254647 -1.2007164 0.4863224 0.3685228 0.4196634 -0.6050516 -0.2347261 0.3443234 -0.2308524 -0.4769453 1.0508108 0.7225929 -0.1159928 0.7039007 1.8756728 0.3866368 -0.0997841 0.3891087 2.2030102 0.6465637 -0.2451472 -0.1691997 -0.4792634 0.717206 0.2626423 -0.2836496 0.2264416 0.4952582 1.0433757 -0.2656311 -0.2371921 -0.074299 0.3718134 0.0326611 -0.144398 0.0747854 0.3718437 0.0856124 0.0821262 -0.0479781 0.0659747 0.1139483 0.0580442 -0.0292806 0.0469796 0.0845132 0.0652768 0.0000104 0.0600835 0.0148513 0.1310772 0.0720049 0.0785277 0.0726628 -0.0008925 0.0249101 0.0533884 0.0306309 0.0694665 0.1428273 0.0126849 0.0197645 0.0183033 0.1333983 0.0903026 -0.0621531 -0.0078668 -0.0678531 0.0748826 -0.0593609 -0.0083353 -0.0525805 0.1969166 0.0654875 -0.0288025 0.0566306 0.1017936 -0.0944081 0.0187929 0.0766324 0.0881899 -0.0216027 -0.144382 0.0026601 0.0469732 -0.0488527 0.0624507 -0.0207809 0.0224581 -0.0296024 0.1043528 0.0268109 0.0153303 -0.1007499 0.1254379 0.021084 -0.0298027 -0.0019744 -0.0621681 -0.1004217 -0.0445409 0.0714247 0.0553191 -0.0659657 -0.0178588 0.123802 0.054633 0.089598 0.022381 -0.06635 0.0654265 0.0223965 -0.0194657 0.1185323 -0.0025948 -0.0947191 -0.0067963 -0.0844629 0.0351687 0.0165983 0.0205266 0.0642645 -0.0810349 -0.1083006 0.042606 -0.0993043 0.070183 0.3835628 -0.061998 0.0178734 -0.0596831 0.3352462 0.0274342 0.0300878 0.0481181 0.4747391 355.3558765|-12.2358189|266.4889983|-19.8010389|2.2698368|248.1222851 -0.000001428 -0.000005782 -0.000006037 0.000005081 -0.000005961 0.000003582 0.000007535 0.000000235 0.000003497 -0.000004927 0.000016732 -0.000017205 -0.000004122 -0.000008382 0.000006086 -0.000002369 -0.000006528 -0.000007696 -0.000000850 -0.000002807 0.000002605 -0.000007453 0.000016746 -0.000001529 -0.000002827 -0.000005243 0.000005677 0.000001917 -0.000000220 -0.000000504 0.000003993 0.000000421 0.000004997 0.000000533 -0.000006499 0.000003962 -0.000000664 0.000004238 0.000005474 -0.000001613 0.000001828 0.000001173 0.000005237 -0.000000595 0.000004510 -0.000011898 0.000007069 -0.000004210 -0.000003033 -0.000010025 -0.000001708 0.000003436 0.000002331 -0.000001117 0.000011142 -0.000011862 -0.000009297 0.000001484 -0.000001119 0.000002560 -0.000001237 0.000000678 -0.000000629 0.000002055 0.000004190 0.000006868 -0.000000448 0.000004426 0.000003678 -0.000000586 0.000001338 -0.000001418 -0.000000902 0.000004379 -0.000004611 0.000000845 0.000001510 0.000007737 0.000001034 0.000000585 0.000004056 0.000000040 -0.000003468 0.000003860 -0.000001227 0.000005506 -0.000006802 -0.000001650 0.000003594 -0.000009076 -0.000001954 0.000006241 -0.000009184 0.000004855 -0.000013557 0.000010701 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0538,.8278,-1.4488;.5206,-2.0103,-.308;4.8689,.2822,.0555;1.1242,2.5039,1.7676;-1.4653,-1.0043,-3.0392;-.6199,.8773,-2.1351;2.7856,-.7169,-.0679;.8847,.4105,.8233;-1.1367,-1.4687,.1265;-1.8538,-.6372,-.7453;-1.7071,-1.8872,1.3272;-3.1335,-.226,-.3765;-2.9912,-1.47,1.6692;-3.7108,-.6342,.8215;1.4923,-.5966,.2191;3.5519,.3163,.301;1.6711,1.4376,1.1684;3.0423,1.4491,.9332;-1.2363,-.1571,-2.0302;5.416,-.876,-.6117;-.3081,2.5138,1.9665;-1.1446,-2.5277,1.995;-3.4342,-1.7926,2.6039;-4.7083,-.3039,1.0824;3.6702,2.2819,1.2148;5.2509,-1.7775,-.019;6.4819,-.6719,-.6978;4.9731,-.9958,-1.6021;-.614,1.6908,2.6146;-.8291,2.4458,1.01;-.5168,3.4692,2.4447;-1.0483,-.6618,-3.85; Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11ClN2O4S)] 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0538,.8278,-1.4488;.5206,-2.0103,-.308;4.8689,.2822,.0555;1.1242,2.5039,1.7676;-1.4653,-1.0043,-3.0392;-.6199,.8773,-2.1351;2.7856,-.7169,-.0679;.8847,.4105,.8233;-1.1367,-1.4687,.1265;-1.8538,-.6372,-.7453;-1.7071,-1.8872,1.3273;-3.1335,-.226,-.3765;-2.9912,-1.47,1.6692;-3.7108,-.6342,.8215;1.4923,-.5966,.2191;3.5519,.3163,.301;1.6711,1.4376,1.1684;3.0423,1.4491,.9332;-1.2363,-.1571,-2.0302;5.416,-.876,-.6117;-.3081,2.5138,1.9665;-1.1446,-2.5277,1.995;-3.4342,-1.7926,2.6039;-4.7083,-.3039,1.0824;3.6702,2.2819,1.2148;5.2509,-1.7775,-.019;6.4819,-.6719,-.6978;4.9731,-.9958,-1.6021;-.614,1.6908,2.6146;-.8291,2.4458,1.01;-.5168,3.4692,2.4447;-1.0483,-.6618,-3.85; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #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 pyrithiobac_Na CONF1 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 35 32 16 16 16 16 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 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 875 565 84 84 1970.9780002273 32 32 32 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 -0.0346070716 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.502855 0.000000 9.065115 4.929068 0.000000 6.321899 5.005005 4.678667 0.000000 3.547750 3.523494 7.166264 6.489879 0.000000 3.502206 3.602345 5.939709 4.573715 2.252251 0.000000 7.146329 2.619265 2.313853 4.062290 5.194349 4.290893 0.000000 5.452156 2.696826 4.059540 2.308908 4.737478 3.351732 2.382937 0.000000 4.032940 1.796913 6.256101 4.856573 3.216349 3.299291 3.998415 2.846644 0.000000 2.735219 2.777438 6.832409 5.004971 2.355342 2.397478 4.689215 3.325348 1.401924 0.000000 4.537017 2.766204 7.040436 5.243230 4.461331 4.562023 4.847660 3.500137 1.393667 2.424707 0.000000 1.762745 4.067033 8.030202 5.493438 3.237028 3.260090 5.947392 4.241600 2.405048 1.393828 2.774326 0.000000 4.016310 4.066174 8.213106 5.721645 4.971293 5.060152 6.079050 4.390245 2.412232 2.795840 1.392769 2.398460 0.000000 2.721988 4.590712 8.662511 5.841240 4.481556 4.536526 6.557510 4.712824 2.793830 2.429711 2.416770 1.391111 1.391065 0.000000 5.964121 1.794564 3.492945 3.485190 4.419319 3.489445 1.330127 1.322372 2.771461 3.482560 3.623496 4.678730 4.792393 5.238058 0.000000 7.821164 3.869480 1.340135 3.581902 6.170385 4.863450 1.338243 2.719480 5.019979 5.587995 5.793605 6.741521 6.919148 7.343162 2.254362 0.000000 6.324270 3.923150 3.577635 1.339826 5.788268 4.059047 2.722495 1.338749 4.173229 4.515750 4.742502 5.314013 5.517347 5.777348 2.251922 2.355213 0.000000 7.510966 4.457176 2.338433 2.342665 6.489781 4.811727 2.399827 2.397020 5.160258 5.580461 5.817436 6.531605 6.742781 7.068047 2.664050 1.393684 1.391290 0.000000 3.040833 3.080092 6.466639 5.203524 1.337228 1.208691 4.509939 3.600556 2.526172 1.504318 3.806249 2.517733 4.299886 3.805724 3.563458 5.346576 4.607337 5.446833 0.000000 9.658240 5.034261 1.444335 5.958578 7.298064 6.467368 2.690812 4.924145 6.620780 7.274953 7.451224 8.577424 8.731316 9.241872 4.020409 2.393679 4.748269 3.664311 6.839759 0.000000 5.342001 5.130953 5.952530 1.446038 6.226767 4.426967 4.913834 2.674505 4.464516 4.435263 4.661974 4.580296 4.812203 4.774849 3.996140 4.743603 2.390003 3.664186 4.895798 7.134614 0.000000 5.619855 2.888635 6.915155 5.524136 5.269351 5.378361 4.793768 3.758212 2.147767 3.403801 1.082870 3.857162 2.152889 3.398290 3.719662 5.745880 4.933023 5.871301 4.672316 7.250106 5.110494 0.000000 4.865702 4.916057 8.929840 6.319709 6.028497 6.124335 6.854306 5.165070 3.394302 3.879433 2.149860 3.380509 1.083595 2.143730 5.602569 7.652293 6.209614 7.432742 5.383454 9.460845 5.359500 2.480700 0.000000 2.848825 5.673278 9.649931 6.509324 5.290986 5.335014 7.592835 5.644416 3.876380 3.405809 3.402026 2.148105 2.156977 1.082589 6.267256 8.320229 6.613382 7.947762 4.665261 10.280990 5.299331 4.298641 2.480853 0.000000 8.298775 5.537308 2.603768 2.614757 7.434341 5.621360 3.379425 3.378479 6.193382 6.548121 6.805089 7.423784 7.658765 7.945941 3.744410 2.170829 2.170591 1.080384 6.368122 4.044342 4.055280 6.850058 8.306900 8.769445 0.000000 9.767831 4.744869 2.096187 6.209049 7.404539 6.781757 2.684306 4.955897 6.396797 7.232211 7.087933 8.534279 8.418841 9.073440 3.946941 2.715387 4.956008 4.024357 6.982472 1.091417 7.297917 6.746957 9.072626 10.127723 4.527693 0.000000 10.668361 6.122096 2.019767 6.698391 8.291580 7.409491 3.749897 5.900307 7.704394 8.335875 8.522748 9.631078 9.796845 10.305405 5.073666 3.249450 5.574605 4.357649 7.849233 1.088651 7.959266 8.298069 10.511288 11.336856 4.504283 1.788415 0.000000 9.210520 4.746384 2.095654 6.198061 6.596830 5.922291 2.686406 4.957292 6.367193 6.889745 7.348468 8.234743 8.622922 9.023010 3.948611 2.713477 4.949718 4.016505 6.280354 1.091469 7.276082 7.260217 9.434411 10.070421 4.513913 1.787260 1.788585 0.000000 5.393324 4.850483 6.212547 2.097572 6.320896 4.818859 4.954760 2.663454 4.055418 4.271495 3.956541 4.355332 4.066345 4.267438 3.925243 4.959531 2.716120 4.031678 5.037525 7.304743 1.091266 4.296721 4.481992 4.805183 4.545692 7.305012 8.179630 7.497568 0.000000 4.366076 4.838975 6.169248 2.095870 5.357656 3.520777 4.922401 2.667288 4.024746 3.692752 4.432428 3.791002 4.521334 4.222135 3.907824 4.922454 2.700485 3.998389 4.022982 7.257138 1.091262 5.079958 5.224166 4.755482 4.506923 7.474103 8.129387 7.234119 1.786305 0.000000 5.886085 6.219140 6.698572 2.020681 7.140337 5.263334 5.894174 3.734734 5.490036 5.368965 5.599619 5.334847 5.578408 5.447357 5.051783 5.575858 3.247026 4.362671 5.804515 7.963718 1.088613 6.046418 6.018567 5.801764 4.522529 8.177071 8.718100 8.151716 1.789070 1.789671 0.000000 4.125322 4.101861 7.152455 6.804321 0.974009 2.343755 5.385690 5.169767 4.058465 3.207607 5.360912 4.074700 5.906728 5.377093 4.797552 6.272890 6.081688 6.638296 1.897774 7.233193 6.668076 6.136314 6.973156 6.152404 7.522074 7.456603 8.163275 6.435919 6.893063 5.772800 7.547855 0.000000 C13H11ClN2O4S 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.135,.1956,-1.3742;.3946,-1.5897,1.1905;4.8662,-.259,-.4;1.4857,2.9717,-.5568;-1.8646,-2.5304,-1.3445;-.8166,-.6763,-2.0769;2.7352,-.791,.328;1.0221,.8641,.2642;-1.1649,-.6972,1.2039;-1.9422,-.6261,.0394;-1.6005,-.0863,2.3784;-3.1425,.0813,.0782;-2.8082,.6072,2.3943;-3.5849,.6985,1.2438;1.4963,-.3446,.5148;3.594,.1006,-.1805;1.8973,1.7323,-.2577;3.2268,1.4053,-.505;-1.4673,-1.2578,-1.2406;5.2647,-1.6109,-.0842;.0922,3.2961,-.347;-.9922,-.1451,3.2723;-3.1463,1.0848,3.3063;-4.5233,1.2382,1.2484;3.9271,2.1118,-.9265;5.1294,-1.8154,.9793;6.3204,-1.6596,-.3457;4.6952,-2.3293,-.6765;-.1718,3.2033,.7078;-.5478,2.6477,-.9477;-.0054,4.3307,-.6714;-1.5358,-2.9045,-2.1815; 0.4469442 0.1706726 0.1584611 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= 544 RedAO= T EigKep= 1.70D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.41D-07 NBFU= 542 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1771.16020330597 -1771.16020330588 0.000000000087 -1771.16020331 2 1.765931651780e+03 -8.116186804712e+03 2.608147657655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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. PT1002.200S 2022-06-27T21:45:30.000 -101.56882 -88.87380 -19.18832 -19.17286 -19.17217 -19.13895 -14.32280 -14.32085 -10.33528 -10.28857 -10.28795 -10.28566 -10.25958 -10.23372 -10.22372 -10.21860 -10.21737 -10.20146 -10.19771 -10.19697 -10.18112 -9.48343 -7.96012 -7.24803 -7.23824 -7.23794 -5.92409 -5.91994 -5.91413 -1.13282 -1.09757 -1.09261 -1.04560 -0.99945 -0.91687 -0.89977 -0.86521 -0.82464 -0.79955 -0.77509 -0.74076 -0.73849 -0.69933 -0.68467 -0.65680 -0.62542 -0.61507 -0.60815 -0.56222 -0.55236 -0.54372 -0.51241 -0.51173 -0.50253 -0.49650 -0.49151 -0.47856 -0.47450 -0.46435 -0.45584 -0.45391 -0.43654 -0.43206 -0.42587 -0.42242 -0.41838 -0.40253 -0.38849 -0.37110 -0.36836 -0.36564 -0.36175 -0.35961 -0.35116 -0.34404 -0.33235 -0.31972 -0.31555 -0.28838 -0.28571 -0.28005 -0.27545 -0.26702 -0.24155 -0.05165 -0.04146 -0.03413 -0.02583 -0.01986 -0.00708 -0.00064 0.01080 0.01514 0.02095 0.02118 0.03013 0.03205 0.03754 0.04370 0.04471 0.04665 0.05398 0.05691 0.06035 0.06493 0.07181 0.07579 0.07954 0.08313 0.08567 0.09008 0.09573 0.09883 0.10206 0.10387 0.10703 0.10975 0.11583 0.11756 0.12302 0.12860 0.12944 0.13333 0.13853 0.14240 0.14522 0.14992 0.15293 0.15417 0.15713 0.15997 0.16325 0.16546 0.16792 0.17128 0.17831 0.18136 0.18187 0.18595 0.18805 0.19081 0.19301 0.19475 0.20652 0.20913 0.21040 0.21564 0.21697 0.22024 0.22644 0.22795 0.22986 0.23254 0.23698 0.24202 0.24518 0.24693 0.25046 0.25354 0.25669 0.26216 0.26523 0.26681 0.26821 0.27062 0.27651 0.27799 0.28343 0.28617 0.28758 0.29187 0.29626 0.29804 0.30027 0.30282 0.30649 0.31177 0.31632 0.32107 0.32968 0.33041 0.33244 0.33914 0.34386 0.34879 0.34986 0.35444 0.36119 0.36239 0.37075 0.37709 0.38103 0.38428 0.38896 0.39391 0.40705 0.41445 0.41526 0.42260 0.43132 0.43916 0.44623 0.44897 0.45354 0.45666 0.46498 0.47586 0.48142 0.49286 0.49959 0.50253 0.50963 0.52008 0.52504 0.54419 0.54515 0.54802 0.56223 0.56926 0.57082 0.57797 0.57914 0.58399 0.59182 0.59970 0.61215 0.61498 0.61672 0.62395 0.63652 0.63926 0.65163 0.65542 0.65885 0.66348 0.67357 0.67538 0.68653 0.69075 0.70184 0.70324 0.71657 0.71784 0.73350 0.73866 0.74220 0.74521 0.75918 0.76399 0.76749 0.77356 0.77791 0.78119 0.78634 0.80332 0.81119 0.82756 0.83529 0.85257 0.85484 0.86054 0.86340 0.87878 0.88912 0.89650 0.90825 0.91190 0.91873 0.92763 0.93159 0.94127 0.94728 0.95057 0.95746 0.96318 0.97389 0.97753 0.98073 0.99149 1.00073 1.00734 1.01692 1.02199 1.02590 1.03724 1.03966 1.04685 1.04996 1.06932 1.07929 1.08313 1.09873 1.10810 1.12595 1.13253 1.15138 1.15306 1.15937 1.16447 1.18415 1.20072 1.20248 1.21749 1.22400 1.22834 1.23304 1.24906 1.26981 1.27561 1.28777 1.30045 1.30596 1.32181 1.32768 1.33694 1.35020 1.35512 1.35939 1.37421 1.38161 1.39215 1.41461 1.42897 1.44961 1.46265 1.46989 1.48441 1.50972 1.51281 1.52014 1.54239 1.54334 1.54912 1.55520 1.56161 1.56809 1.58582 1.59393 1.60435 1.61420 1.62934 1.63240 1.63667 1.64294 1.66288 1.66871 1.68093 1.69459 1.70201 1.70639 1.71584 1.72024 1.73308 1.74385 1.75412 1.76128 1.77794 1.79689 1.81068 1.82096 1.82661 1.83604 1.87115 1.88883 1.90546 1.90773 1.91601 1.92374 1.93964 1.94311 1.95071 1.95142 1.96734 1.97154 1.97520 1.98290 2.00358 2.01811 2.02517 2.02996 2.04935 2.05756 2.10335 2.11142 2.11755 2.12731 2.13637 2.16191 2.18327 2.19983 2.21051 2.22417 2.24530 2.27015 2.28667 2.30981 2.31295 2.31730 2.35102 2.36134 2.37091 2.39529 2.43425 2.44422 2.45070 2.46839 2.46991 2.49885 2.51278 2.53041 2.53949 2.54494 2.54910 2.55629 2.57736 2.60111 2.61031 2.62016 2.66532 2.67848 2.69670 2.71047 2.71747 2.73240 2.74164 2.75031 2.75895 2.76934 2.77358 2.77847 2.78784 2.79751 2.80669 2.81208 2.82339 2.82431 2.83798 2.85490 2.85887 2.87689 2.88175 2.90396 2.91289 2.91972 2.95405 2.99155 3.00668 3.04492 3.04691 3.05362 3.07186 3.09537 3.09645 3.13502 3.13801 3.16549 3.17837 3.19037 3.20662 3.22195 3.23765 3.24623 3.28259 3.31859 3.33254 3.34572 3.36215 3.36614 3.39106 3.40522 3.46972 3.53837 3.56344 3.58564 3.59169 3.66743 3.72003 3.77501 3.78127 3.78781 3.78881 3.81106 3.81925 3.88515 3.93554 3.95713 3.96387 3.97836 4.01935 4.05339 4.06998 4.07423 4.10227 4.18057 4.20808 4.28996 4.40469 4.59128 4.82806 4.87823 5.00127 5.01440 5.01925 5.10467 5.17063 5.26500 5.36074 5.38433 5.41005 5.59845 5.75565 5.82736 5.85216 8.04653 9.79449 17.39261 17.55795 17.58283 23.49114 23.71409 23.80097 23.88959 23.89787 23.91804 23.92577 23.93074 23.94352 24.04339 24.05683 24.09957 24.15745 25.88083 26.18274 26.72433 35.62427 35.69226 49.88651 49.93909 49.97486 49.98321 189.23118 215.79101 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 Cl S O O O O 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 H 0.514260 0.346071 -0.222553 -0.213962 -0.083327 -0.237804 -0.016412 0.043984 0.632810 0.918847 -0.421899 -0.045157 -0.460496 -0.430107 -0.939943 0.275841 0.430453 -0.521227 -1.234481 -0.260084 -0.184618 0.182135 0.178639 0.189981 0.171873 0.177347 0.181071 0.178029 0.175131 0.180634 0.179134 0.315832 -0.00000 -1.1899 0.3537 2.7907 3.0543 -121.8298 -125.1757 -128.6834 -11.9764 -6.6715 10.2538 3.3998 0.0540 -3.4538 -11.9764 -6.6715 10.2538 60.0215 0.3967 6.0585 -1.2040 -23.1531 20.2566 -24.5188 -9.3948 -33.6376 -15.9351 -5862.9533 -1709.9419 -1178.0163 -351.0725 -50.0632 -47.2713 90.7328 0.3377 92.8634 -1280.6201 -1208.0496 -455.7597 58.0633 25.2276 1.8623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2022-06-27T00:00:00.000 0 Wavefunction pyrithiobac_Na CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1771.1602033 RMSD=3.157e-09 Dipole=-0.539553,-0.6997968,0.8143601 Quadrupole=5.3036988,-9.1410567,3.8373578,-2.2889618,-9.9880583,0.5377009 PG=C01 [X(C13H11Cl1N2O4S1)] 0 -4.0538261847 0.8278175495 -1.4487653263 0 0.5206039981 -2.0102611348 -0.3080146666 0 4.8689382164 0.2822336346 0.0555383517 0 1.1242113916 2.5038782691 1.7676239685 0 -1.4653224742 -1.0043354491 -3.039171301 0 -0.6198848738 0.8772900218 -2.1350945247 0 2.7855513917 -0.7168588959 -0.0678596552 0 0.8847355335 0.4105442947 0.8233465973 0 -1.1367374235 -1.4686591034 0.1264777294 0 -1.8537915789 -0.6372315932 -0.7452746299 0 -1.7070947974 -1.8871627628 1.3272498797 0 -3.133508901 -0.22601767 -0.3765173999 0 -2.9911531896 -1.4699502298 1.6692041414 0 -3.7108395089 -0.6341561712 0.8215240891 0 1.4923282616 -0.5966341003 0.2191203091 0 3.5519168706 0.3163491895 0.3010012077 0 1.6711065312 1.4375712732 1.1684345168 0 3.0423093626 1.4490642973 0.9331505878 0 -1.2362973874 -0.1571063422 -2.0302469086 0 5.4160150434 -0.8760259827 -0.6117295727 0 -0.3080567861 2.5137580154 1.9664631796 0 -1.1445569403 -2.527730178 1.9949562461 0 -3.4342321177 -1.7926184123 2.6039471889 0 -4.7082854597 -0.303915804 1.0823738339 0 3.6702043898 2.2819192858 1.2148062298 0 5.2509421726 -1.7775019416 -0.0190386303 0 6.481876396 -0.6718600685 -0.6978494977 0 4.9730631705 -0.9957650727 -1.6020637037 0 -0.6140181208 1.6908473521 2.6145886765 0 -0.8290794416 2.4458360407 1.0100245068 0 -0.5168161841 3.4691747649 2.4446642682 0 -1.0482610756 -0.6618056734 -3.8499901704 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11ClN2O4S)] 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0538,.8278,-1.4488;.5206,-2.0103,-.308;4.8689,.2822,.0555;1.1242,2.5039,1.7676;-1.4653,-1.0043,-3.0392;-.6199,.8773,-2.1351;2.7856,-.7169,-.0679;.8847,.4105,.8233;-1.1367,-1.4687,.1265;-1.8538,-.6372,-.7453;-1.7071,-1.8872,1.3273;-3.1335,-.226,-.3765;-2.9912,-1.47,1.6692;-3.7108,-.6342,.8215;1.4923,-.5966,.2191;3.5519,.3163,.301;1.6711,1.4376,1.1684;3.0423,1.4491,.9332;-1.2363,-.1571,-2.0302;5.416,-.876,-.6117;-.3081,2.5138,1.9665;-1.1446,-2.5277,1.995;-3.4342,-1.7926,2.6039;-4.7083,-.3039,1.0824;3.6702,2.2819,1.2148;5.2509,-1.7775,-.019;6.4819,-.6719,-.6978;4.9731,-.9958,-1.6021;-.614,1.6908,2.6146;-.8291,2.4458,1.01;-.5168,3.4692,2.4447;-1.0483,-.6618,-3.85; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #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 pyrithiobac_Na CONF1 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 35 32 16 16 16 16 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 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 565 A 544 A 544 875 565 84 84 1970.9780002273 32 32 32 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 -0.0346070716 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.502855 0.000000 9.065115 4.929068 0.000000 6.321899 5.005005 4.678667 0.000000 3.547750 3.523494 7.166264 6.489879 0.000000 3.502206 3.602345 5.939709 4.573715 2.252251 0.000000 7.146329 2.619265 2.313853 4.062290 5.194349 4.290893 0.000000 5.452156 2.696826 4.059540 2.308908 4.737478 3.351732 2.382937 0.000000 4.032940 1.796913 6.256101 4.856573 3.216349 3.299291 3.998415 2.846644 0.000000 2.735219 2.777438 6.832409 5.004971 2.355342 2.397478 4.689215 3.325348 1.401924 0.000000 4.537017 2.766204 7.040436 5.243230 4.461331 4.562023 4.847660 3.500137 1.393667 2.424707 0.000000 1.762745 4.067033 8.030202 5.493438 3.237028 3.260090 5.947392 4.241600 2.405048 1.393828 2.774326 0.000000 4.016310 4.066174 8.213106 5.721645 4.971293 5.060152 6.079050 4.390245 2.412232 2.795840 1.392769 2.398460 0.000000 2.721988 4.590712 8.662511 5.841240 4.481556 4.536526 6.557510 4.712824 2.793830 2.429711 2.416770 1.391111 1.391065 0.000000 5.964121 1.794564 3.492945 3.485190 4.419319 3.489445 1.330127 1.322372 2.771461 3.482560 3.623496 4.678730 4.792393 5.238058 0.000000 7.821164 3.869480 1.340135 3.581902 6.170385 4.863450 1.338243 2.719480 5.019979 5.587995 5.793605 6.741521 6.919148 7.343162 2.254362 0.000000 6.324270 3.923150 3.577635 1.339826 5.788268 4.059047 2.722495 1.338749 4.173229 4.515750 4.742502 5.314013 5.517347 5.777348 2.251922 2.355213 0.000000 7.510966 4.457176 2.338433 2.342665 6.489781 4.811727 2.399827 2.397020 5.160258 5.580461 5.817436 6.531605 6.742781 7.068047 2.664050 1.393684 1.391290 0.000000 3.040833 3.080092 6.466639 5.203524 1.337228 1.208691 4.509939 3.600556 2.526172 1.504318 3.806249 2.517733 4.299886 3.805724 3.563458 5.346576 4.607337 5.446833 0.000000 9.658240 5.034261 1.444335 5.958578 7.298064 6.467368 2.690812 4.924145 6.620780 7.274953 7.451224 8.577424 8.731316 9.241872 4.020409 2.393679 4.748269 3.664311 6.839759 0.000000 5.342001 5.130953 5.952530 1.446038 6.226767 4.426967 4.913834 2.674505 4.464516 4.435263 4.661974 4.580296 4.812203 4.774849 3.996140 4.743603 2.390003 3.664186 4.895798 7.134614 0.000000 5.619855 2.888635 6.915155 5.524136 5.269351 5.378361 4.793768 3.758212 2.147767 3.403801 1.082870 3.857162 2.152889 3.398290 3.719662 5.745880 4.933023 5.871301 4.672316 7.250106 5.110494 0.000000 4.865702 4.916057 8.929840 6.319709 6.028497 6.124335 6.854306 5.165070 3.394302 3.879433 2.149860 3.380509 1.083595 2.143730 5.602569 7.652293 6.209614 7.432742 5.383454 9.460845 5.359500 2.480700 0.000000 2.848825 5.673278 9.649931 6.509324 5.290986 5.335014 7.592835 5.644416 3.876380 3.405809 3.402026 2.148105 2.156977 1.082589 6.267256 8.320229 6.613382 7.947762 4.665261 10.280990 5.299331 4.298641 2.480853 0.000000 8.298775 5.537308 2.603768 2.614757 7.434341 5.621360 3.379425 3.378479 6.193382 6.548121 6.805089 7.423784 7.658765 7.945941 3.744410 2.170829 2.170591 1.080384 6.368122 4.044342 4.055280 6.850058 8.306900 8.769445 0.000000 9.767831 4.744869 2.096187 6.209049 7.404539 6.781757 2.684306 4.955897 6.396797 7.232211 7.087933 8.534279 8.418841 9.073440 3.946941 2.715387 4.956008 4.024357 6.982472 1.091417 7.297917 6.746957 9.072626 10.127723 4.527693 0.000000 10.668361 6.122096 2.019767 6.698391 8.291580 7.409491 3.749897 5.900307 7.704394 8.335875 8.522748 9.631078 9.796845 10.305405 5.073666 3.249450 5.574605 4.357649 7.849233 1.088651 7.959266 8.298069 10.511288 11.336856 4.504283 1.788415 0.000000 9.210520 4.746384 2.095654 6.198061 6.596830 5.922291 2.686406 4.957292 6.367193 6.889745 7.348468 8.234743 8.622922 9.023010 3.948611 2.713477 4.949718 4.016505 6.280354 1.091469 7.276082 7.260217 9.434411 10.070421 4.513913 1.787260 1.788585 0.000000 5.393324 4.850483 6.212547 2.097572 6.320896 4.818859 4.954760 2.663454 4.055418 4.271495 3.956541 4.355332 4.066345 4.267438 3.925243 4.959531 2.716120 4.031678 5.037525 7.304743 1.091266 4.296721 4.481992 4.805183 4.545692 7.305012 8.179630 7.497568 0.000000 4.366076 4.838975 6.169248 2.095870 5.357656 3.520777 4.922401 2.667288 4.024746 3.692752 4.432428 3.791002 4.521334 4.222135 3.907824 4.922454 2.700485 3.998389 4.022982 7.257138 1.091262 5.079958 5.224166 4.755482 4.506923 7.474103 8.129387 7.234119 1.786305 0.000000 5.886085 6.219140 6.698572 2.020681 7.140337 5.263334 5.894174 3.734734 5.490036 5.368965 5.599619 5.334847 5.578408 5.447357 5.051783 5.575858 3.247026 4.362671 5.804515 7.963718 1.088613 6.046418 6.018567 5.801764 4.522529 8.177071 8.718100 8.151716 1.789070 1.789671 0.000000 4.125322 4.101861 7.152455 6.804321 0.974009 2.343755 5.385690 5.169767 4.058465 3.207607 5.360912 4.074700 5.906728 5.377093 4.797552 6.272890 6.081688 6.638296 1.897774 7.233193 6.668076 6.136314 6.973156 6.152404 7.522074 7.456603 8.163275 6.435919 6.893063 5.772800 7.547855 0.000000 C13H11ClN2O4S 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.135,.1956,-1.3742;.3946,-1.5897,1.1905;4.8662,-.259,-.4;1.4857,2.9717,-.5568;-1.8646,-2.5304,-1.3445;-.8166,-.6763,-2.0769;2.7352,-.791,.328;1.0221,.8641,.2642;-1.1649,-.6972,1.2039;-1.9422,-.6261,.0394;-1.6005,-.0863,2.3784;-3.1425,.0813,.0782;-2.8082,.6072,2.3943;-3.5849,.6985,1.2438;1.4963,-.3446,.5148;3.594,.1006,-.1805;1.8973,1.7323,-.2577;3.2268,1.4053,-.505;-1.4673,-1.2578,-1.2406;5.2647,-1.6109,-.0842;.0922,3.2961,-.347;-.9922,-.1451,3.2723;-3.1463,1.0848,3.3063;-4.5233,1.2382,1.2484;3.9271,2.1118,-.9265;5.1294,-1.8154,.9793;6.3204,-1.6596,-.3457;4.6952,-2.3293,-.6765;-.1718,3.2033,.7078;-.5478,2.6477,-.9477;-.0054,4.3307,-.6714;-1.5358,-2.9045,-2.1815; 0.4469442 0.1706726 0.1584611 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= 544 RedAO= T EigKep= 1.70D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.41D-07 NBFU= 542 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= 555 555 555 555 555 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1771.16020330597 -1771.16020330599 -0.000000000020 -1771.16020331 2 1.765931651780e+03 -8.116186804712e+03 2.608147657655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246074778 LenY= 4245754988 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 4.3825 282.91 0.0060 0.000 81 85 0.12968 84 85 0.68789 -1770.99914979 2 Singlet-A 4.7900 258.84 0.0311 0.000 83 85 -0.11062 84 86 0.66916 84 87 -0.12990 3 Singlet-A 4.9822 248.85 0.1234 0.000 82 85 -0.13674 82 86 -0.23926 83 85 0.52443 83 86 -0.14989 84 86 0.17320 84 87 0.23836 4 Singlet-A 5.0351 246.24 0.1565 0.000 82 86 0.12365 83 85 -0.18383 84 87 0.59524 84 88 -0.24347 5 Singlet-A 5.1877 239.00 0.0618 0.000 80 87 0.16368 84 87 -0.11714 84 88 -0.45224 84 89 0.46346 6 Singlet-A 5.2020 238.34 0.0855 0.000 80 87 0.14725 84 87 0.19841 84 88 0.46189 84 89 0.43796 7 Singlet-A 5.3531 231.61 0.0018 0.000 79 86 0.21073 79 87 0.32161 81 86 0.13906 81 87 0.23878 82 85 -0.14695 82 86 -0.15506 82 87 -0.30688 83 85 -0.10910 83 86 -0.17311 83 87 -0.20215 8 Singlet-A 5.4301 228.33 0.0107 0.000 78 88 0.11071 80 85 0.10714 81 85 0.34620 82 85 0.42206 82 88 -0.17725 83 85 0.13010 83 86 0.10616 83 87 -0.18090 83 88 0.17191 84 85 -0.11711 9 Singlet-A 5.4441 227.74 0.0023 0.000 78 88 0.19522 79 88 -0.10651 80 88 0.14475 81 85 -0.30596 82 85 -0.14491 82 87 0.17368 82 88 -0.30371 83 87 -0.19410 83 88 0.33673 10 Singlet-A 5.5063 225.17 0.0131 0.000 79 85 0.18783 81 85 0.46592 82 85 -0.30284 82 87 0.14965 83 85 -0.15327 83 86 -0.21247 PT25989.300S 2022-06-27T22:03:38.000 -101.56882 -88.87380 -19.18832 -19.17286 -19.17217 -19.13895 -14.32280 -14.32085 -10.33528 -10.28857 -10.28795 -10.28566 -10.25958 -10.23372 -10.22372 -10.21860 -10.21737 -10.20146 -10.19771 -10.19697 -10.18112 -9.48343 -7.96012 -7.24803 -7.23824 -7.23794 -5.92409 -5.91994 -5.91413 -1.13282 -1.09757 -1.09261 -1.04560 -0.99945 -0.91687 -0.89977 -0.86521 -0.82464 -0.79955 -0.77509 -0.74076 -0.73849 -0.69933 -0.68467 -0.65680 -0.62542 -0.61507 -0.60815 -0.56222 -0.55236 -0.54372 -0.51241 -0.51173 -0.50253 -0.49650 -0.49151 -0.47856 -0.47450 -0.46435 -0.45584 -0.45391 -0.43654 -0.43206 -0.42587 -0.42242 -0.41838 -0.40253 -0.38849 -0.37110 -0.36836 -0.36564 -0.36175 -0.35961 -0.35116 -0.34404 -0.33235 -0.31972 -0.31555 -0.28838 -0.28571 -0.28005 -0.27545 -0.26702 -0.24155 -0.05165 -0.04146 -0.03413 -0.02583 -0.01986 -0.00708 -0.00064 0.01080 0.01514 0.02095 0.02118 0.03013 0.03205 0.03754 0.04370 0.04471 0.04665 0.05398 0.05691 0.06035 0.06493 0.07181 0.07579 0.07954 0.08313 0.08567 0.09008 0.09573 0.09883 0.10206 0.10387 0.10703 0.10975 0.11583 0.11756 0.12302 0.12860 0.12944 0.13333 0.13853 0.14240 0.14522 0.14992 0.15293 0.15417 0.15713 0.15997 0.16325 0.16546 0.16792 0.17128 0.17831 0.18136 0.18187 0.18595 0.18805 0.19081 0.19301 0.19475 0.20652 0.20913 0.21040 0.21564 0.21697 0.22024 0.22644 0.22795 0.22986 0.23254 0.23698 0.24202 0.24518 0.24693 0.25046 0.25354 0.25669 0.26216 0.26523 0.26681 0.26821 0.27062 0.27651 0.27799 0.28343 0.28617 0.28758 0.29187 0.29626 0.29804 0.30027 0.30282 0.30649 0.31177 0.31632 0.32107 0.32968 0.33041 0.33244 0.33914 0.34386 0.34879 0.34986 0.35444 0.36119 0.36239 0.37075 0.37709 0.38103 0.38428 0.38896 0.39391 0.40705 0.41445 0.41526 0.42260 0.43132 0.43916 0.44623 0.44897 0.45354 0.45666 0.46498 0.47586 0.48142 0.49286 0.49959 0.50253 0.50963 0.52008 0.52504 0.54419 0.54515 0.54802 0.56223 0.56926 0.57082 0.57797 0.57914 0.58399 0.59182 0.59970 0.61215 0.61498 0.61672 0.62395 0.63652 0.63926 0.65163 0.65542 0.65885 0.66348 0.67357 0.67538 0.68653 0.69075 0.70184 0.70324 0.71657 0.71784 0.73350 0.73866 0.74220 0.74521 0.75918 0.76399 0.76749 0.77356 0.77791 0.78119 0.78634 0.80332 0.81119 0.82756 0.83529 0.85257 0.85484 0.86054 0.86340 0.87878 0.88912 0.89650 0.90825 0.91190 0.91873 0.92763 0.93159 0.94127 0.94728 0.95057 0.95746 0.96318 0.97389 0.97753 0.98073 0.99149 1.00073 1.00734 1.01692 1.02199 1.02590 1.03724 1.03966 1.04685 1.04996 1.06932 1.07929 1.08313 1.09873 1.10810 1.12595 1.13253 1.15138 1.15306 1.15937 1.16447 1.18415 1.20072 1.20248 1.21749 1.22400 1.22834 1.23304 1.24906 1.26981 1.27561 1.28777 1.30045 1.30596 1.32181 1.32768 1.33694 1.35020 1.35512 1.35939 1.37421 1.38161 1.39215 1.41461 1.42897 1.44961 1.46265 1.46989 1.48441 1.50972 1.51281 1.52014 1.54239 1.54334 1.54912 1.55520 1.56161 1.56809 1.58582 1.59393 1.60435 1.61420 1.62934 1.63240 1.63667 1.64294 1.66288 1.66871 1.68093 1.69459 1.70201 1.70639 1.71584 1.72024 1.73308 1.74385 1.75412 1.76128 1.77794 1.79689 1.81068 1.82096 1.82661 1.83604 1.87115 1.88883 1.90546 1.90773 1.91601 1.92374 1.93964 1.94311 1.95071 1.95142 1.96734 1.97154 1.97520 1.98290 2.00358 2.01811 2.02517 2.02996 2.04935 2.05756 2.10335 2.11142 2.11755 2.12731 2.13637 2.16191 2.18327 2.19983 2.21051 2.22417 2.24530 2.27015 2.28667 2.30981 2.31295 2.31730 2.35102 2.36134 2.37091 2.39529 2.43425 2.44422 2.45070 2.46839 2.46991 2.49885 2.51278 2.53041 2.53949 2.54494 2.54910 2.55629 2.57736 2.60111 2.61031 2.62016 2.66532 2.67848 2.69670 2.71047 2.71747 2.73240 2.74164 2.75031 2.75895 2.76934 2.77358 2.77847 2.78784 2.79751 2.80669 2.81208 2.82339 2.82431 2.83798 2.85490 2.85887 2.87689 2.88175 2.90396 2.91289 2.91972 2.95405 2.99155 3.00668 3.04492 3.04691 3.05362 3.07186 3.09537 3.09645 3.13502 3.13801 3.16549 3.17837 3.19037 3.20662 3.22195 3.23765 3.24623 3.28259 3.31859 3.33254 3.34572 3.36215 3.36614 3.39106 3.40522 3.46972 3.53837 3.56344 3.58564 3.59169 3.66743 3.72003 3.77501 3.78127 3.78781 3.78881 3.81106 3.81925 3.88515 3.93554 3.95713 3.96387 3.97836 4.01935 4.05339 4.06998 4.07423 4.10227 4.18057 4.20808 4.28996 4.40469 4.59128 4.82806 4.87823 5.00127 5.01440 5.01925 5.10467 5.17063 5.26500 5.36074 5.38433 5.41005 5.59845 5.75565 5.82736 5.85216 8.04653 9.79449 17.39261 17.55795 17.58283 23.49114 23.71409 23.80097 23.88959 23.89787 23.91804 23.92577 23.93074 23.94352 24.04339 24.05683 24.09957 24.15745 25.88083 26.18274 26.72433 35.62427 35.69226 49.88651 49.93909 49.97486 49.98321 189.23118 215.79101 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 Cl S O O O O 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 H 0.514260 0.346071 -0.222553 -0.213962 -0.083327 -0.237804 -0.016412 0.043984 0.632810 0.918847 -0.421899 -0.045157 -0.460496 -0.430107 -0.939943 0.275841 0.430453 -0.521227 -1.234481 -0.260084 -0.184618 0.182135 0.178639 0.189981 0.171873 0.177347 0.181071 0.178029 0.175131 0.180634 0.179134 0.315832 -0.00000 -1.1899 0.3537 2.7907 3.0543 -121.8298 -125.1757 -128.6834 -11.9764 -6.6715 10.2538 3.3998 0.0540 -3.4538 -11.9764 -6.6715 10.2538 60.0215 0.3967 6.0585 -1.2040 -23.1531 20.2566 -24.5188 -9.3948 -33.6376 -15.9351 -5862.9533 -1709.9419 -1178.0163 -351.0725 -50.0632 -47.2713 90.7328 0.3377 92.8634 -1280.6201 -1208.0496 -455.7597 58.0633 25.2276 1.8623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2022-06-27T00:00:00.000 0 Electronic spectrum pyrithiobac_Na CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1771.1602033 RMSD=3.141e-09 PG=C01 [X(C13H11Cl1N2O4S1)] 0 -4.0538261847 0.8278175495 -1.4487653263 0 0.5206039981 -2.0102611348 -0.3080146666 0 4.8689382164 0.2822336346 0.0555383517 0 1.1242113916 2.5038782691 1.7676239685 0 -1.4653224742 -1.0043354491 -3.039171301 0 -0.6198848738 0.8772900218 -2.1350945247 0 2.7855513917 -0.7168588959 -0.0678596552 0 0.8847355335 0.4105442947 0.8233465973 0 -1.1367374235 -1.4686591034 0.1264777294 0 -1.8537915789 -0.6372315932 -0.7452746299 0 -1.7070947974 -1.8871627628 1.3272498797 0 -3.133508901 -0.22601767 -0.3765173999 0 -2.9911531896 -1.4699502298 1.6692041414 0 -3.7108395089 -0.6341561712 0.8215240891 0 1.4923282616 -0.5966341003 0.2191203091 0 3.5519168706 0.3163491895 0.3010012077 0 1.6711065312 1.4375712732 1.1684345168 0 3.0423093626 1.4490642973 0.9331505878 0 -1.2362973874 -0.1571063422 -2.0302469086 0 5.4160150434 -0.8760259827 -0.6117295727 0 -0.3080567861 2.5137580154 1.9664631796 0 -1.1445569403 -2.527730178 1.9949562461 0 -3.4342321177 -1.7926184123 2.6039471889 0 -4.7082854597 -0.303915804 1.0823738339 0 3.6702043898 2.2819192858 1.2148062298 0 5.2509421726 -1.7775019416 -0.0190386303 0 6.481876396 -0.6718600685 -0.6978494977 0 4.9730631705 -0.9957650727 -1.6020637037 0 -0.6140181208 1.6908473521 2.6145886765 0 -0.8290794416 2.4458360407 1.0100245068 0 -0.5168161841 3.4691747649 2.4446642682 0 -1.0482610756 -0.6618056734 -3.8499901704 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H11ClN2O4S)] 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0538,.8278,-1.4488;.5206,-2.0103,-.308;4.8689,.2822,.0555;1.1242,2.5039,1.7676;-1.4653,-1.0043,-3.0392;-.6199,.8773,-2.1351;2.7856,-.7169,-.0679;.8847,.4105,.8233;-1.1367,-1.4687,.1265;-1.8538,-.6372,-.7453;-1.7071,-1.8872,1.3273;-3.1335,-.226,-.3765;-2.9912,-1.47,1.6692;-3.7108,-.6342,.8215;1.4923,-.5966,.2191;3.5519,.3163,.301;1.6711,1.4376,1.1684;3.0423,1.4491,.9332;-1.2363,-.1571,-2.0302;5.416,-.876,-.6117;-.3081,2.5138,1.9665;-1.1446,-2.5277,1.995;-3.4342,-1.7926,2.6039;-4.7083,-.3039,1.0824;3.6702,2.2819,1.2148;5.2509,-1.7775,-.019;6.4819,-.6719,-.6978;4.9731,-.9958,-1.6021;-.614,1.6908,2.6146;-.8291,2.4458,1.01;-.5168,3.4692,2.4447;-1.0483,-.6618,-3.85; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #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 pyrithiobac_Na CONF1 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 35 32 16 16 16 16 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 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 934 A 934 1370 1060 84 84 1970.9780002273 32 32 32 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 -0.0346070716 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.502855 0.000000 9.065115 4.929068 0.000000 6.321899 5.005005 4.678667 0.000000 3.547750 3.523494 7.166264 6.489879 0.000000 3.502206 3.602345 5.939709 4.573715 2.252251 0.000000 7.146329 2.619265 2.313853 4.062290 5.194349 4.290893 0.000000 5.452156 2.696826 4.059540 2.308908 4.737478 3.351732 2.382937 0.000000 4.032940 1.796913 6.256101 4.856573 3.216349 3.299291 3.998415 2.846644 0.000000 2.735219 2.777438 6.832409 5.004971 2.355342 2.397478 4.689215 3.325348 1.401924 0.000000 4.537017 2.766204 7.040436 5.243230 4.461331 4.562023 4.847660 3.500137 1.393667 2.424707 0.000000 1.762745 4.067033 8.030202 5.493438 3.237028 3.260090 5.947392 4.241600 2.405048 1.393828 2.774326 0.000000 4.016310 4.066174 8.213106 5.721645 4.971293 5.060152 6.079050 4.390245 2.412232 2.795840 1.392769 2.398460 0.000000 2.721988 4.590712 8.662511 5.841240 4.481556 4.536526 6.557510 4.712824 2.793830 2.429711 2.416770 1.391111 1.391065 0.000000 5.964121 1.794564 3.492945 3.485190 4.419319 3.489445 1.330127 1.322372 2.771461 3.482560 3.623496 4.678730 4.792393 5.238058 0.000000 7.821164 3.869480 1.340135 3.581902 6.170385 4.863450 1.338243 2.719480 5.019979 5.587995 5.793605 6.741521 6.919148 7.343162 2.254362 0.000000 6.324270 3.923150 3.577635 1.339826 5.788268 4.059047 2.722495 1.338749 4.173229 4.515750 4.742502 5.314013 5.517347 5.777348 2.251922 2.355213 0.000000 7.510966 4.457176 2.338433 2.342665 6.489781 4.811727 2.399827 2.397020 5.160258 5.580461 5.817436 6.531605 6.742781 7.068047 2.664050 1.393684 1.391290 0.000000 3.040833 3.080092 6.466639 5.203524 1.337228 1.208691 4.509939 3.600556 2.526172 1.504318 3.806249 2.517733 4.299886 3.805724 3.563458 5.346576 4.607337 5.446833 0.000000 9.658240 5.034261 1.444335 5.958578 7.298064 6.467368 2.690812 4.924145 6.620780 7.274953 7.451224 8.577424 8.731316 9.241872 4.020409 2.393679 4.748269 3.664311 6.839759 0.000000 5.342001 5.130953 5.952530 1.446038 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9.767831 4.744869 2.096187 6.209049 7.404539 6.781757 2.684306 4.955897 6.396797 7.232211 7.087933 8.534279 8.418841 9.073440 3.946941 2.715387 4.956008 4.024357 6.982472 1.091417 7.297917 6.746957 9.072626 10.127723 4.527693 0.000000 10.668361 6.122096 2.019767 6.698391 8.291580 7.409491 3.749897 5.900307 7.704394 8.335875 8.522748 9.631078 9.796845 10.305405 5.073666 3.249450 5.574605 4.357649 7.849233 1.088651 7.959266 8.298069 10.511288 11.336856 4.504283 1.788415 0.000000 9.210520 4.746384 2.095654 6.198061 6.596830 5.922291 2.686406 4.957292 6.367193 6.889745 7.348468 8.234743 8.622922 9.023010 3.948611 2.713477 4.949718 4.016505 6.280354 1.091469 7.276082 7.260217 9.434411 10.070421 4.513913 1.787260 1.788585 0.000000 5.393324 4.850483 6.212547 2.097572 6.320896 4.818859 4.954760 2.663454 4.055418 4.271495 3.956541 4.355332 4.066345 4.267438 3.925243 4.959531 2.716120 4.031678 5.037525 7.304743 1.091266 4.296721 4.481992 4.805183 4.545692 7.305012 8.179630 7.497568 0.000000 4.366076 4.838975 6.169248 2.095870 5.357656 3.520777 4.922401 2.667288 4.024746 3.692752 4.432428 3.791002 4.521334 4.222135 3.907824 4.922454 2.700485 3.998389 4.022982 7.257138 1.091262 5.079958 5.224166 4.755482 4.506923 7.474103 8.129387 7.234119 1.786305 0.000000 5.886085 6.219140 6.698572 2.020681 7.140337 5.263334 5.894174 3.734734 5.490036 5.368965 5.599619 5.334847 5.578408 5.447357 5.051783 5.575858 3.247026 4.362671 5.804515 7.963718 1.088613 6.046418 6.018567 5.801764 4.522529 8.177071 8.718100 8.151716 1.789070 1.789671 0.000000 4.125322 4.101861 7.152455 6.804321 0.974009 2.343755 5.385690 5.169767 4.058465 3.207607 5.360912 4.074700 5.906728 5.377093 4.797552 6.272890 6.081688 6.638296 1.897774 7.233193 6.668076 6.136314 6.973156 6.152404 7.522074 7.456603 8.163275 6.435919 6.893063 5.772800 7.547855 0.000000 C13H11ClN2O4S 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 0 315.6680999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;7;8;3;4;5;6;2;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0S0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.135,.1956,-1.3742;.3946,-1.5897,1.1905;4.8662,-.259,-.4;1.4857,2.9717,-.5568;-1.8646,-2.5304,-1.3445;-.8166,-.6763,-2.0769;2.7352,-.791,.328;1.0221,.8641,.2642;-1.1649,-.6972,1.2039;-1.9422,-.6261,.0394;-1.6005,-.0863,2.3784;-3.1425,.0813,.0782;-2.8082,.6072,2.3943;-3.5849,.6985,1.2438;1.4963,-.3446,.5148;3.594,.1006,-.1805;1.8973,1.7323,-.2577;3.2268,1.4053,-.505;-1.4673,-1.2578,-1.2406;5.2647,-1.6109,-.0842;.0922,3.2961,-.347;-.9922,-.1451,3.2723;-3.1463,1.0848,3.3063;-4.5233,1.2382,1.2484;3.9271,2.1118,-.9265;5.1294,-1.8154,.9793;6.3204,-1.6596,-.3457;4.6952,-2.3293,-.6765;-.1718,3.2033,.7078;-.5478,2.6477,-.9477;-.0054,4.3307,-.6714;-1.5358,-2.9045,-2.1815; 0.4469442 0.1706726 0.1584611 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= 934 RedAO= T EigKep= 1.13D-06 NBF= 934 NBsUse= 932 1.00D-06 EigRej= 5.64D-07 NBFU= 932 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= 1044 1044 1044 1044 1044 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1771.16366533073 -1771.23709316949 -0.073427838753 -1771.23696958406 0.000123585426 -1771.23759728875 -0.000627704688 -1771.23766810206 -0.000070813309 -1771.23767363659 -0.000005534529 -1771.23767441584 -0.000000779254 -1771.23767447116 -0.000000055317 -1771.23767448234 -0.000000011185 -1771.23767448256 -0.000000000215 -1771.23767448271 -0.000000000158 -1771.23767448309 -0.000000000373 -1771.23767448 12 1.765574427463e+03 -8.116389165869e+03 2.608629771952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244450714 LenY= 4243326054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.91157 4.92859 4.97786 4.98302 5.03367 5.03872 5.05084 5.07994 5.08204 5.09746 5.12319 5.13391 5.15172 5.17423 5.17955 5.19514 5.21661 5.22472 5.23531 5.26453 5.26738 5.26952 5.27089 5.30378 5.34139 5.35363 5.38042 5.40325 5.42726 5.42991 5.44666 5.47680 5.49910 5.50838 5.51433 5.53215 5.56111 5.58211 5.59300 5.60096 5.65357 5.67708 5.68378 5.68599 5.69904 5.71606 5.75623 5.76454 5.79298 5.83625 5.85170 5.85711 5.88975 5.90253 5.92308 5.94002 5.94451 5.94570 5.98383 6.00084 6.02452 6.02841 6.12531 6.27702 6.33719 6.36030 6.38726 6.41199 6.54642 6.55197 6.61078 6.86365 6.87497 6.92918 6.97365 7.05230 7.08825 7.10198 7.11880 7.12651 7.14604 7.17297 7.18746 7.21671 7.24027 7.26751 7.26982 7.27801 7.28756 7.29757 7.31460 7.33770 7.34426 7.34949 7.37377 7.38452 7.39304 7.40313 7.41659 7.42949 7.44030 7.45378 7.45438 7.47559 7.51236 7.53967 7.56318 7.58108 7.59320 7.62989 7.64131 7.66460 7.69137 7.76178 7.84927 7.85711 7.88114 7.90160 7.92128 7.93559 7.94100 7.94739 7.95156 7.95466 7.96481 7.96923 7.97549 8.10761 8.11443 8.15271 8.16595 8.25688 8.27982 8.28662 8.30883 8.37361 8.40252 8.47310 8.53868 8.57030 8.59839 8.71330 9.35913 10.06295 10.39915 10.45625 10.56399 10.63941 10.69648 10.72767 11.03064 11.17699 11.31663 11.70824 14.35876 14.39637 14.40825 14.41254 14.42184 14.45787 14.48240 14.48815 14.49761 14.52745 14.54192 14.68605 14.74571 14.87874 14.99443 15.02254 15.04886 15.07684 15.11054 15.22705 17.65067 17.97153 18.03457 23.94465 24.30022 24.30306 24.58517 24.89980 24.94182 25.08671 25.11267 25.23371 25.34756 25.36593 25.59291 25.76770 26.15640 27.15279 28.39367 36.30829 36.38679 50.18670 50.26300 50.26990 50.49366 189.73669 216.07816 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 Cl S O O O O 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 H -0.444144 -0.705013 -0.679168 -0.696373 -0.506865 -0.752750 -0.962260 -0.687547 1.138093 0.058412 -0.632773 0.719873 -0.274749 -0.585321 0.585594 1.219950 1.376679 -0.756936 0.796270 -0.098928 -0.097514 0.158239 0.161358 0.166981 0.160606 0.174953 0.158281 0.174992 0.176548 0.189070 0.157734 0.306707 -0.00000 -1.1532 0.3907 2.7495 3.0070 -120.8281 -124.3163 -128.5232 -10.9659 -6.9573 9.8301 3.7278 0.2396 -3.9673 -10.9659 -6.9573 9.8301 62.3068 0.7457 5.4463 -1.4937 -21.8759 19.0865 -23.5082 -9.1408 -33.6594 -15.6965 -5829.9410 -1699.7900 -1178.7507 -333.0131 -55.1128 -36.8673 88.7129 -0.0655 90.1732 -1278.1658 -1206.1993 -454.9639 57.1487 24.9957 3.0815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2022-06-27T00:00:00.000 0 Single Point pyrithiobac_NaCONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1771.2376745 RMSD=5.946e-09 Dipole=-0.5261939,-0.6773402,0.8148053 Quadrupole=5.3761798,-8.8770257,3.500846,-1.6484015,-9.5571455,0.8993482 PG=C01 [X(C13H11Cl1N2O4S1)] 0 -4.0538261847 0.8278175495 -1.4487653263 0 0.5206039981 -2.0102611348 -0.3080146666 0 4.8689382164 0.2822336346 0.0555383517 0 1.1242113916 2.5038782691 1.7676239685 0 -1.4653224742 -1.0043354491 -3.039171301 0 -0.6198848738 0.8772900218 -2.1350945247 0 2.7855513917 -0.7168588959 -0.0678596552 0 0.8847355335 0.4105442947 0.8233465973 0 -1.1367374235 -1.4686591034 0.1264777294 0 -1.8537915789 -0.6372315932 -0.7452746299 0 -1.7070947974 -1.8871627628 1.3272498797 0 -3.133508901 -0.22601767 -0.3765173999 0 -2.9911531896 -1.4699502298 1.6692041414 0 -3.7108395089 -0.6341561712 0.8215240891 0 1.4923282616 -0.5966341003 0.2191203091 0 3.5519168706 0.3163491895 0.3010012077 0 1.6711065312 1.4375712732 1.1684345168 0 3.0423093626 1.4490642973 0.9331505878 0 -1.2362973874 -0.1571063422 -2.0302469086 0 5.4160150434 -0.8760259827 -0.6117295727 0 -0.3080567861 2.5137580154 1.9664631796 0 -1.1445569403 -2.527730178 1.9949562461 0 -3.4342321177 -1.7926184123 2.6039471889 0 -4.7082854597 -0.303915804 1.0823738339 0 3.6702043898 2.2819192858 1.2148062298 0 5.2509421726 -1.7775019416 -0.0190386303 0 6.481876396 -0.6718600685 -0.6978494977 0 4.9730631705 -0.9957650727 -1.6020637037 0 -0.6140181208 1.6908473521 2.6145886765 0 -0.8290794416 2.4458360407 1.0100245068 0 -0.5168161841 3.4691747649 2.4446642682 0 -1.0482610756 -0.6618056734 -3.8499901704