Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization Ethiofencarb CONF13 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 60 60 428 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C11H15NO2S)] C1[X(C11H15NO2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 210.18819999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3348,2.0345,-.4718;.7426,-1.1398,-.9669;1.7136,-.8982,1.0651;2.9111,-.7109,-.8518;-1.3843,-.1676,-.5531;-.9914,1.0815,-1.2801;-.5056,-1.2366,-.3959;-2.6603,-.2973,-.0104;-.8755,-2.3958,.2636;-3.0458,-1.4494,.6601;-.3489,2.2631,1.1918;-2.1532,-2.5022,.7938;-1.5711,3.1572,1.2407;1.7947,-.8974,-.1431;4.1526,-.3562,-.2084;-.6035,.8561,-2.2758;-1.8665,1.7158,-1.4231;-3.362,.521,-.1189;-.1732,-3.2152,.3525;-.5523,1.2852,1.6321;.4677,2.6991,1.7705;-4.044,-1.5251,1.0712;-2.4459,-3.4071,1.3101;-2.3998,2.7495,.6608;-1.918,3.2642,2.2705;-1.3496,4.1527,.8556;2.8406,-.6148,-1.8521;4.1005,.6169,.2836;4.9298,-.3126,-.9667;4.4456,-1.1029,.5289; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488748/Gau-501593.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488748/" chk=opt-b3lyp-pople.chk #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 Ethiofencarb CONF13 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 11 7 14 14 14 15 27 6 7 8 16 17 9 10 18 12 19 12 22 13 20 21 23 24 25 26 28 29 30 1.8222 1.813 1.3759 1.3581 1.2109 1.3354 1.4426 1.0074 1.4978 1.3927 1.3926 1.0921 1.0902 1.3841 1.3876 1.0835 1.3874 1.0829 1.3867 1.0822 1.5151 1.0916 1.0917 1.0822 1.0905 1.0919 1.0901 1.0917 1.0867 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 14 14 15 6 6 7 1 1 1 5 5 16 2 2 5 5 5 10 7 7 12 8 8 12 1 1 1 13 13 20 9 9 10 11 11 11 24 24 25 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 15 27 27 7 8 8 5 16 17 16 17 17 5 9 9 10 18 18 12 19 19 12 22 22 13 20 21 20 21 21 10 23 23 24 25 26 25 26 26 3 4 4 28 29 30 29 30 30 101.451 117.6186 121.1391 118.8037 118.6571 121.9646 120.4751 117.56 114.3149 104.7038 109.7607 111.324 109.7754 106.5973 118.1344 119.9432 121.8677 121.3434 118.9494 119.7071 119.5063 119.97 120.52 119.8732 119.8634 120.2624 114.0966 109.1079 104.7559 111.4309 110.5227 106.4569 119.847 119.7099 120.4431 112.0329 110.1543 111.3192 107.2656 107.9325 107.9579 123.5843 110.528 125.8482 112.2809 108.3159 111.3921 108.2281 108.5857 107.8974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 14 14 7 7 15 15 27 27 14 14 14 27 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 18 18 7 7 19 19 8 8 22 22 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 11 11 11 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 16 17 13 20 21 5 9 3 4 2 3 2 3 28 29 30 28 29 30 1 16 17 1 16 17 2 9 2 9 10 18 10 18 12 19 12 19 12 22 12 22 10 23 10 23 9 23 9 23 24 25 26 24 25 26 24 25 26 -54.3241 -176.4049 69.5118 -67.3066 58.0412 171.6998 104.9604 -77.6771 7.7786 -174.3893 176.2024 -6.0257 9.8895 -172.3387 -63.7212 176.8255 58.3137 102.6113 -16.842 -135.3538 -65.0731 53.3108 171.0989 115.152 -126.4642 -8.676 -1.9695 -179.2784 177.8117 0.5028 179.6306 -0.2555 -0.1541 179.9599 -177.6663 1.6335 -0.405 178.8948 -0.2864 -179.9113 179.5988 -0.026 -0.0527 -179.9947 -179.3486 0.7094 0.3909 -179.6674 -179.9857 -0.0441 61.6589 -179.0268 -59.3047 -62.4513 56.8631 176.5851 179.3915 -61.2942 58.4278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 443 A 428 A 674 443 1152.4051588317 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 428 RedAO= T EigKep= 1.80D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.30D-07 NBFU= 427 Berny optimization. local minimum Step number 18 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00430 0.00606 0.00674 0.01036 0.01248 0.01725 0.01782 0.02216 0.02240 0.02260 0.02262 0.02266 0.02279 0.02308 0.02526 0.02819 0.03674 0.04851 0.05576 0.05646 0.05789 0.06622 0.06928 0.07450 0.07743 0.08082 0.11712 0.11944 0.14138 0.14239 0.15439 0.15827 0.15965 0.15984 0.16000 0.16001 0.16005 0.16022 0.16085 0.16190 0.16590 0.20651 0.21993 0.22148 0.22544 0.22847 0.23337 0.24737 0.24837 0.25159 0.25943 0.26264 0.28115 0.31084 0.32507 0.34378 0.34593 0.34602 0.34648 0.34696 0.34801 0.34835 0.34862 0.34905 0.35077 0.35479 0.35647 0.35685 0.35736 0.35925 0.39017 0.42793 0.43366 0.45055 0.46425 0.47589 0.47875 0.49020 0.49880 0.50708 0.53676 0.61190 1.00848 -7.18601186e-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 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 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 3.50184 3.47224 2.64028 2.60464 2.30385 2.53621 2.75203 1.90809 2.83919 2.64203 2.64503 2.06310 2.05997 2.62267 2.63402 2.04950 2.63380 2.04734 2.63485 2.04900 2.87924 2.06478 2.06570 2.04869 2.06475 2.07036 2.06625 2.06778 2.05893 2.06243 1.76908 2.05326 2.11618 2.05638 2.08395 2.12446 2.11102 2.04767 1.99765 1.80957 1.90332 1.93896 1.92270 1.88592 2.05810 2.08927 2.13474 2.11663 2.07410 2.09246 2.08245 2.08137 2.11935 2.09452 2.09142 2.09724 2.00243 1.88343 1.81689 1.94514 1.93661 1.87073 2.09031 2.09063 2.10225 1.94787 1.91675 1.94138 1.87787 1.88866 1.88920 2.15814 1.92384 2.20083 1.94551 1.89090 1.92592 1.90374 1.89827 1.89888 -0.92889 -3.04377 1.23348 -1.17493 1.00477 2.98854 1.86608 -1.32427 0.13465 -3.03474 3.06068 -0.10955 0.16674 -3.00349 -1.15166 3.03671 0.95955 1.73845 -0.35637 -2.43353 -1.22737 0.81460 2.90383 1.90473 -2.33648 -0.24725 -0.05006 -3.14155 3.10069 0.00920 -3.13499 0.00794 -0.00249 3.14045 -3.10158 0.04508 -0.01096 3.13570 -0.00229 3.14008 3.13795 -0.00286 0.00578 -3.13615 -3.14099 0.00026 0.00065 -3.14061 3.14146 0.00021 1.07486 -3.12735 -1.03637 -1.07205 1.00892 3.09991 3.12777 -1.07444 1.01655 0.00005 -0.00002 -0.00004 0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00008 -0.00001 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00007 0.00002 0.00001 0.00002 0.00004 -0.00007 0.00007 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00010 -0.00006 -0.00007 0.00028 0.00025 0.00025 0.00069 0.00081 -0.00086 -0.00068 -0.00030 -0.00011 -0.00031 -0.00012 0.00072 0.00074 0.00073 0.00074 0.00075 0.00075 0.00030 0.00020 0.00027 0.00024 0.00015 0.00021 0.00005 -0.00008 0.00010 -0.00002 0.00007 0.00007 0.00001 0.00001 -0.00010 -0.00009 0.00002 0.00003 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00023 0.00021 0.00022 0.00026 0.00024 0.00025 0.00023 0.00021 0.00022 0.00014 -0.00007 -0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00006 -0.00007 0.00002 0.00001 0.00006 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00000 0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00029 0.00028 0.00027 -0.00018 -0.00019 -0.00020 -0.00011 -0.00008 -0.00018 -0.00019 -0.00020 -0.00021 -0.00002 -0.00003 0.00013 0.00013 0.00014 -0.00006 -0.00006 -0.00005 -0.00004 -0.00008 0.00002 0.00003 -0.00001 0.00009 0.00015 0.00012 0.00008 0.00005 -0.00009 -0.00009 -0.00002 -0.00002 -0.00007 -0.00006 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00004 0.00004 -0.00011 -0.00010 -0.00008 -0.00011 -0.00011 -0.00009 -0.00007 -0.00006 -0.00004 0.00022 -0.00007 -0.00009 -0.00003 -0.00000 0.00005 -0.00001 0.00001 -0.00003 0.00005 -0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00002 -0.00013 -0.00004 0.00004 0.00002 0.00010 -0.00003 0.00007 -0.00004 0.00001 -0.00004 0.00003 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00001 0.00001 -0.00003 0.00003 -0.00007 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00004 -0.00001 -0.00000 -0.00002 0.00019 0.00022 0.00020 0.00010 0.00005 0.00005 0.00059 0.00073 -0.00105 -0.00086 -0.00050 -0.00032 -0.00033 -0.00014 0.00085 0.00087 0.00088 0.00068 0.00069 0.00070 0.00026 0.00012 0.00028 0.00027 0.00014 0.00030 0.00020 0.00005 0.00018 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00017 -0.00015 -0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 -0.00001 -0.00000 -0.00004 -0.00002 0.00004 0.00002 0.00006 0.00005 0.00012 0.00012 0.00014 0.00015 0.00014 0.00016 0.00016 0.00015 0.00018 3.50206 3.47216 2.64019 2.60461 2.30385 2.53626 2.75202 1.90809 2.83917 2.64208 2.64500 2.06309 2.05997 2.62265 2.63404 2.04949 2.63382 2.04735 2.63484 2.04900 2.87925 2.06479 2.06572 2.04869 2.06475 2.07037 2.06626 2.06778 2.05894 2.06244 1.76909 2.05321 2.11615 2.05637 2.08395 2.12444 2.11101 2.04769 1.99767 1.80944 1.90327 1.93899 1.92272 1.88602 2.05807 2.08934 2.13470 2.11664 2.07406 2.09249 2.08247 2.08140 2.11930 2.09450 2.09142 2.09726 2.00241 1.88345 1.81690 1.94510 1.93665 1.87071 2.09032 2.09060 2.10227 1.94780 1.91678 1.94140 1.87788 1.88867 1.88919 2.15816 1.92384 2.20081 1.94551 1.89090 1.92596 1.90373 1.89827 1.89886 -0.92870 -3.04354 1.23368 -1.17483 1.00482 2.98860 1.86666 -1.32354 0.13361 -3.03560 3.06017 -0.10987 0.16641 -3.00364 -1.15080 3.03758 0.96042 1.73913 -0.35567 -2.43283 -1.22711 0.81472 2.90412 1.90501 -2.33635 -0.24695 -0.04986 -3.14150 3.10088 0.00924 -3.13502 0.00792 -0.00250 3.14044 -3.10176 0.04493 -0.01098 3.13570 -0.00231 3.14003 3.13792 -0.00292 0.00577 -3.13615 -3.14103 0.00024 0.00068 -3.14058 3.14152 0.00025 1.07498 -3.12724 -1.03623 -1.07190 1.00906 3.10007 3.12793 -1.07429 1.01672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.001425 0.000522 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.477435e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 11 7 14 14 14 15 27 6 7 8 16 17 9 10 18 12 19 12 22 13 20 21 23 24 25 26 28 29 30 1.8531 1.8374 1.3972 1.3783 1.2191 1.3421 1.4563 1.0097 1.5024 1.3981 1.3997 1.0917 1.0901 1.3879 1.3939 1.0845 1.3937 1.0834 1.3943 1.0843 1.5236 1.0926 1.0931 1.0841 1.0926 1.0956 1.0934 1.0942 1.0895 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 14 14 15 6 6 7 1 1 1 5 5 16 2 2 5 5 5 10 7 7 12 8 8 12 1 1 1 13 13 20 9 9 10 11 11 11 24 24 25 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 15 27 27 7 8 8 5 16 17 16 17 17 5 9 9 10 18 18 12 19 19 12 22 22 13 20 21 20 21 21 10 23 23 24 25 26 25 26 26 3 4 4 28 29 30 29 30 30 101.3606 117.6431 121.248 117.8218 119.4014 121.7227 120.9523 117.3229 114.4567 103.6809 109.052 111.0939 110.1626 108.0554 117.9202 119.7063 122.3116 121.274 118.8369 119.889 119.3156 119.2538 121.4299 120.0072 119.8296 120.1631 114.7305 107.9125 104.1 111.448 110.9598 107.1847 119.766 119.7842 120.4498 111.6048 109.8217 111.2329 107.594 108.212 108.243 123.6525 110.2279 126.0981 111.4694 108.3406 110.3468 109.0761 108.7629 108.7981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 6 14 14 7 7 15 15 27 27 14 14 14 27 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 18 18 7 7 19 19 8 8 22 22 1 1 1 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 11 11 11 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 16 17 13 20 21 5 9 3 4 2 3 2 3 28 29 30 28 29 30 1 16 17 1 16 17 2 9 2 9 10 18 10 18 12 19 12 19 12 22 12 22 10 23 10 23 9 23 9 23 24 25 26 24 25 26 24 25 -53.2216 -174.395 70.6734 -67.3186 57.569 171.231 106.9182 -75.875 7.7149 -173.8778 175.3639 -6.277 9.5533 -172.0875 -65.9851 173.9908 54.978 99.6059 -20.4183 -139.4311 -70.3233 46.6729 166.3772 109.1332 -133.8707 -14.1663 -2.8681 -179.9974 177.6566 0.5274 -179.622 0.4549 -0.1424 179.9344 -177.7076 2.5827 -0.628 179.6623 -0.1311 179.9135 179.7913 -0.1641 0.3313 -179.688 -179.9656 0.0151 0.0372 -179.9434 179.9925 0.0118 61.5847 -179.1842 -59.3794 -61.424 57.8071 177.6119 179.2079 -61.561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0305965351 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3348,2.0345,-.4718;.7425,-1.1398,-.9669;1.7136,-.8982,1.0651;2.9111,-.7109,-.8518;-1.3843,-.1676,-.5531;-.9914,1.0815,-1.2801;-.5056,-1.2366,-.3959;-2.6603,-.2973,-.0104;-.8755,-2.3958,.2636;-3.0458,-1.4494,.6601;-.3489,2.2631,1.1918;-2.1532,-2.5022,.7938;-1.5711,3.1572,1.2407;1.7947,-.8974,-.1431;4.1526,-.3562,-.2084;-.6034,.8561,-2.2758;-1.8665,1.7158,-1.4231;-3.362,.521,-.1189;-.1732,-3.2152,.3525;-.5523,1.2852,1.6321;.4677,2.6991,1.7705;-4.044,-1.5251,1.0712;-2.446,-3.4071,1.3101;-2.3998,2.7495,.6608;-1.918,3.2642,2.2705;-1.3496,4.1527,.8556;2.8406,-.6148,-1.8521;4.1005,.6169,.2836;4.9298,-.3126,-.9667;4.4456,-1.1029,.5288; 0.000000 3.238453 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1.773292 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1111,2.1166,.4267;-1.1883,-.9657,.8239;-1.8071,-.5514,-1.3426;-3.1919,-.0746,.4097;1.1579,-.4894,.7574;.9319,.8178,1.4627;.0979,-1.3384,.4253;2.4466,-.8992,.3962;.2926,-2.5484,-.2259;2.6632,-2.1069,-.2651;1.2042,2.1461,-1.05;1.585,-2.9342,-.577;2.6101,2.6733,-.7918;-2.0538,-.5146,-.1492;-4.2359,.5482,-.3922;.2532,.6955,2.309;1.8765,1.2089,1.8409;3.287,-.2587,.6409;-.5644,-3.1705,-.4545;1.2265,1.1383,-1.4717;.6725,2.7825,-1.7622;3.6713,-2.4007,-.5352;1.7453,-3.8755,-1.0905;3.1465,2.0524,-.0702;3.1854,2.6694,-1.7242;2.585,3.6974,-.4094;-3.2193,.0149,1.4151;-3.9019,1.501,-.8142;-5.0999,.7254,.2475;-4.5323,-.1125,-1.2087; 0.6367248 0.4735533 0.3181858 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 428 RedAO= T EigKep= 1.88D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.72D-07 NBFU= 427 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 7.79840542e-02 8.24497696e-02 8.97090378e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010260480 0.005368898 -0.003883029 0.001569564 -0.002099148 -0.013717350 -0.000157885 0.000400615 0.015691524 0.003439756 -0.000085943 -0.004639434 -0.001156695 0.001258093 -0.002443006 -0.005096789 -0.000931471 -0.005359299 -0.008953262 -0.001838792 0.003686818 -0.003700482 0.003491278 0.000300354 0.002352348 -0.004744556 -0.000048448 -0.004624511 0.000201851 0.001385970 -0.000456545 0.000158379 0.006192265 -0.001005141 -0.004116959 0.002642318 -0.003890539 0.001969179 0.001141517 0.005339428 -0.000694342 -0.003704966 0.007963208 0.001690311 0.001825906 0.001666516 -0.000944425 0.000104990 -0.000471412 0.000545911 0.000519592 -0.000422362 0.000797262 -0.000180652 0.001744948 0.000748885 -0.000300184 -0.000381219 -0.001417701 -0.000599039 0.001462521 0.000480111 -0.000063649 -0.001396710 -0.000089524 0.000675499 -0.000365357 -0.001240105 0.000719170 -0.000982707 -0.001025926 -0.000866010 -0.000681628 0.000103074 0.002492152 0.000657346 0.002079718 -0.000923051 -0.001984462 -0.000246103 -0.001589106 -0.001397716 0.001622746 0.001167381 0.001542568 0.000049194 -0.001849255 -0.000873263 -0.001490510 0.001621023 0.015691524 0.003522247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1031.87224798703 -1031.87225744277 -0.000009455743 -1031.87225750743 -0.000000064665 -1031.87225754917 -0.000000041738 -1031.87225755243 -0.000000003257 -1031.87225755256 -0.000000000134 -1031.87225755258 -0.000000000013 -1031.87225755251 0.000000000070 -1031.87225755 8 1.028554430227e+03 -4.701979054638e+03 1.502934326837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415176529 LenY= 1414979837 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) PT49981S 2024-09-17T03:05:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.380161 -0.090409 -0.345708 -0.302100 1.441785 -1.048954 -0.977123 0.028603 -0.025766 -0.420060 -0.368369 -0.074295 -0.697916 0.006496 -0.305151 0.238514 0.215297 0.150099 0.159186 0.222084 0.202166 0.157866 0.161611 0.145268 0.157069 0.162501 0.315597 0.177160 0.163345 0.171044 -0.00000 -88.83455 -19.17492 -19.10737 -14.34436 -10.32904 -10.24007 -10.20016 -10.19828 -10.19258 -10.18977 -10.18009 -10.17965 -10.17947 -10.17713 -10.15681 -7.92061 -5.88458 -5.88095 -5.87426 -1.12024 -1.03159 -0.93780 -0.86867 -0.81056 -0.77235 -0.76171 -0.72477 -0.70852 -0.65864 -0.63593 -0.61127 -0.59047 -0.57630 -0.55611 -0.50606 -0.49967 -0.48939 -0.46761 -0.45906 -0.45489 -0.44465 -0.43447 -0.42922 -0.42211 -0.41196 -0.40062 -0.39564 -0.39077 -0.37671 -0.36978 -0.36241 -0.35506 -0.33949 -0.32116 -0.30529 -0.29978 -0.27082 -0.25991 -0.25219 -0.22408 -0.02586 -0.01952 0.00489 0.01142 0.01336 0.02085 0.02927 0.03154 0.03668 0.03917 0.04090 0.04809 0.05313 0.05701 0.06133 0.06758 0.07175 0.07570 0.07964 0.08347 0.08971 0.09165 0.09949 0.10210 0.10883 0.11170 0.11282 0.12118 0.12211 0.12662 0.12923 0.13253 0.13356 0.14304 0.14989 0.15367 0.16221 0.16498 0.16613 0.16893 0.17371 0.17984 0.18091 0.18319 0.19023 0.19546 0.19722 0.20152 0.20312 0.20616 0.20856 0.21202 0.21469 0.21876 0.22783 0.23010 0.23225 0.23451 0.23572 0.24181 0.24713 0.24949 0.25376 0.25989 0.26627 0.26868 0.27163 0.27547 0.28255 0.28548 0.28799 0.29247 0.29786 0.29836 0.30771 0.31807 0.32218 0.33274 0.34038 0.34480 0.34646 0.35458 0.35759 0.36439 0.36749 0.37832 0.38130 0.39150 0.39607 0.40893 0.41991 0.43164 0.44031 0.44609 0.45738 0.47038 0.48275 0.48531 0.49824 0.50517 0.50968 0.52548 0.53632 0.54160 0.55749 0.56429 0.56733 0.57622 0.58049 0.58584 0.59904 0.60543 0.61299 0.61984 0.62305 0.63735 0.64762 0.65336 0.66368 0.66635 0.67059 0.67871 0.68466 0.69233 0.69621 0.70473 0.71036 0.71425 0.71581 0.72949 0.73300 0.74662 0.75979 0.76283 0.77316 0.77959 0.79846 0.80294 0.81716 0.82703 0.83025 0.83503 0.84685 0.85281 0.86608 0.87038 0.87607 0.89073 0.90084 0.91448 0.92812 0.92906 0.94781 0.95369 0.98528 0.99658 1.00026 1.01504 1.02658 1.03447 1.05441 1.05724 1.06653 1.07657 1.09287 1.09812 1.11319 1.11808 1.13878 1.15430 1.16584 1.17431 1.19063 1.22846 1.23999 1.25006 1.27275 1.30258 1.30533 1.33027 1.33859 1.37111 1.40567 1.42167 1.42727 1.44966 1.46309 1.47487 1.48390 1.48458 1.50234 1.52466 1.53401 1.53983 1.56050 1.56412 1.57280 1.57509 1.57953 1.58984 1.59530 1.60502 1.61636 1.64110 1.64357 1.65069 1.65640 1.66896 1.69189 1.69771 1.70827 1.71638 1.72677 1.74138 1.75431 1.75599 1.77003 1.77804 1.78728 1.79862 1.80467 1.81260 1.82901 1.84122 1.86035 1.88136 1.89629 1.90402 1.91011 1.92332 1.93115 1.93621 1.94526 1.95855 1.97918 2.00212 2.02338 2.03201 2.04763 2.05740 2.05911 2.06307 2.07323 2.09892 2.10823 2.12763 2.13298 2.15011 2.18358 2.22837 2.23665 2.25678 2.29980 2.31752 2.33390 2.33606 2.35454 2.36084 2.39292 2.41294 2.42657 2.46262 2.47822 2.49398 2.51734 2.52686 2.54340 2.54959 2.55970 2.57281 2.58992 2.59281 2.60569 2.61657 2.62348 2.64703 2.67350 2.68522 2.68710 2.69229 2.70568 2.71775 2.73373 2.74965 2.75769 2.76806 2.77583 2.78976 2.79519 2.81222 2.82700 2.85085 2.85422 2.86483 2.87259 2.90113 2.90748 2.91674 2.92406 2.96695 2.97630 2.99107 3.03643 3.07045 3.08062 3.11907 3.13278 3.16609 3.18101 3.23071 3.28197 3.31066 3.32226 3.36368 3.36922 3.39709 3.40246 3.42550 3.54170 3.57410 3.60440 3.63268 3.68853 3.73687 3.76563 3.78601 3.79810 3.81687 3.82888 3.83819 3.87185 3.96331 4.03555 4.05740 4.09555 4.17372 4.17722 4.21118 4.30818 4.82152 4.84204 4.90529 5.09333 5.15088 5.23679 5.44481 5.74874 5.91307 8.00835 17.41036 17.50397 17.51130 23.58649 23.85350 23.85781 23.88663 23.92950 23.94238 23.96896 23.98923 24.06953 24.09101 24.18914 35.60936 49.95217 50.02626 189.19102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.315329 -0.096141 -0.356457 -0.301949 1.246878 -0.962736 -0.863930 0.047123 -0.001607 -0.433767 -0.360296 -0.070155 -0.674345 0.000621 -0.301618 0.230352 0.217544 0.152899 0.162798 0.224161 0.199704 0.160012 0.164096 0.146228 0.157988 0.162403 0.316506 0.179634 0.165515 0.173208 -0.00000 1.10219641e-01 7.23965387e-02 8.98507966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2802 0.1840 2.2838 2.3082 -74.3505 -96.8406 -99.6647 -2.6677 -7.6740 -0.5688 15.9348 -6.5553 -9.3794 -2.6677 -7.6740 -0.5688 -74.7369 -30.4228 15.2913 0.7688 11.9307 13.8368 -5.9219 12.1580 -27.6319 5.1267 -2201.0692 -1871.3898 -482.3431 -76.4913 -48.4198 -2.0039 9.9721 -32.8010 -6.2607 -736.4916 -506.9734 -402.8913 19.2753 -24.6854 4.5660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1031.8722576 4.616E-9 1.742E-5 9.6697736,-5.0260209,-4.6437527,-1.4898303,-8.1376189,2.1040482 C01 [X(C11H15N1O2S1)] -0.2282196 0.1388061 -0.8679602 0.000025446 0.000033065 0.000037274 -0.000038944 0.000014588 0.000008472 -0.000008131 -0.000001221 0.000004788 0.000035047 -0.000011443 0.000002498 -0.000031218 0.000023513 0.000002878 -0.000043649 -0.000040611 -0.000035333 0.000069139 -0.000030742 -0.000021739 0.000009540 0.000009250 -0.000015050 0.000006007 0.000022463 -0.000015852 -0.000005575 -0.000012679 -0.000005381 0.000015725 -0.000004881 -0.000034030 -0.000022665 0.000002245 0.000000807 -0.000007687 0.000003152 -0.000001105 -0.000015367 -0.000009511 0.000036686 -0.000018409 0.000001634 0.000008950 0.000021311 0.000003442 0.000005776 0.000007444 0.000005881 0.000003165 0.000005604 0.000004632 -0.000014547 -0.000004226 -0.000006181 0.000001010 -0.000007981 -0.000002294 0.000003584 0.000000087 -0.000001351 0.000008086 -0.000005060 0.000005218 -0.000012153 -0.000003484 -0.000001634 -0.000010778 0.000005011 -0.000002256 -0.000009669 -0.000006859 0.000003527 -0.000005383 0.000000292 0.000005234 -0.000004215 0.000005685 -0.000002895 0.000007456 0.000001903 -0.000000338 0.000018917 0.000009250 -0.000002795 0.000016494 0.000001764 -0.000007013 0.000018395 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3285,2.1239,-.3686;.7732,-1.1551,-.9991;1.8029,-1.001,1.0416;2.9713,-.7806,-.9082;-1.3507,-.1443,-.5478;-.9307,1.1051,-1.2688;-.4866,-1.2335,-.4;-2.6276,-.2564,.0144;-.8617,-2.3933,.2635;-3.0215,-1.4093,.6915;-.482,2.3394,1.2663;-2.138,-2.4807,.8167;-1.7432,3.194,1.2448;1.8623,-.9667,-.1756;4.2458,-.4592,-.2812;-.4414,.8669,-2.2153;-1.8012,1.7247,-1.485;-3.3175,.5745,-.0847;-.1538,-3.2095,.3442;-.6792,1.3463,1.6771;.2909,2.7985,1.8882;-4.0159,-1.4704,1.1192;-2.4371,-3.3812,1.341;-2.5183,2.7514,.6146;-2.1502,3.2812,2.2582;-1.5333,4.2004,.8725;2.8624,-.6524,-1.9038;4.2198,.5242,.1978;5.0166,-.46,-1.0512;4.4988,-1.2091,.4703; Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization Ethiofencarb CONF13 octanol EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3285,2.1239,-.3686;.7732,-1.1551,-.9991;1.8029,-1.001,1.0416;2.9713,-.7806,-.9082;-1.3507,-.1443,-.5478;-.9307,1.1051,-1.2688;-.4866,-1.2335,-.4;-2.6276,-.2564,.0144;-.8617,-2.3933,.2635;-3.0215,-1.4093,.6915;-.482,2.3394,1.2663;-2.138,-2.4807,.8167;-1.7432,3.194,1.2448;1.8623,-.9667,-.1756;4.2458,-.4592,-.2812;-.4414,.8669,-2.2153;-1.8012,1.7247,-1.485;-3.3175,.5745,-.0847;-.1538,-3.2095,.3442;-.6792,1.3463,1.6771;.2909,2.7985,1.8882;-4.0159,-1.4704,1.1192;-2.4371,-3.3812,1.341;-2.5183,2.7514,.6146;-2.1502,3.2812,2.2582;-1.5333,4.2004,.8725;2.8624,-.6524,-1.9038;4.2198,.5242,.1978;5.0166,-.46,-1.0512;4.4988,-1.2091,.4703; Optimization Ethiofencarb CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 11 7 14 14 14 15 27 6 7 8 16 17 9 10 18 12 19 12 22 13 20 21 23 24 25 26 28 29 30 1.8531 1.8374 1.3972 1.3783 1.2191 1.3421 1.4563 1.0097 1.5024 1.3981 1.3997 1.0917 1.0901 1.3879 1.3939 1.0845 1.3937 1.0834 1.3943 1.0843 1.5236 1.0926 1.0931 1.0841 1.0926 1.0956 1.0934 1.0942 1.0895 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 14 14 15 6 6 7 1 1 1 5 5 16 2 2 5 5 5 10 7 7 12 8 8 12 1 1 1 13 13 20 9 9 10 11 11 11 24 24 25 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 15 27 27 7 8 8 5 16 17 16 17 17 5 9 9 10 18 18 12 19 19 12 22 22 13 20 21 20 21 21 10 23 23 24 25 26 25 26 26 3 4 4 28 29 30 29 30 30 101.3606 117.6431 121.248 117.8218 119.4014 121.7227 120.9523 117.3229 114.4567 103.6809 109.052 111.0939 110.1626 108.0554 117.9202 119.7063 122.3116 121.274 118.8369 119.889 119.3156 119.2538 121.4299 120.0072 119.8296 120.1631 114.7305 107.9125 104.1 111.448 110.9598 107.1847 119.766 119.7842 120.4498 111.6048 109.8217 111.2329 107.594 108.212 108.243 123.6525 110.2279 126.0981 111.4694 108.3406 110.3468 109.0761 108.7629 108.7981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 6 6 6 14 14 7 7 15 15 27 27 14 14 14 27 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 18 18 7 7 19 19 8 8 22 22 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 11 11 11 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 16 17 13 20 21 5 9 3 4 2 3 2 3 28 29 30 28 29 30 1 16 17 1 16 17 2 9 2 9 10 18 10 18 12 19 12 19 12 22 12 22 10 23 10 23 9 23 9 23 24 25 26 24 25 26 24 25 26 -53.2216 -174.395 70.6734 -67.3186 57.569 171.231 106.9182 -75.875 7.7149 -173.8778 175.3639 -6.277 9.5533 -172.0875 -65.9851 173.9908 54.978 99.6059 -20.4183 -139.4311 -70.3233 46.6729 166.3772 109.1332 -133.8707 -14.1663 -2.8681 -179.9974 177.6566 0.5274 -179.622 0.4549 -0.1424 179.9344 -177.7076 2.5827 -0.628 179.6623 -0.1311 179.9135 179.7913 -0.1641 0.3313 -179.688 -179.9656 0.0151 0.0372 -179.9434 179.9925 0.0118 61.5847 -179.1842 -59.3794 -61.424 57.8071 177.6119 179.2079 -61.561 58.2437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00252 0.00282 0.00551 0.00613 0.00898 0.01235 0.01342 0.01736 0.01767 0.01820 0.02144 0.02286 0.02498 0.02655 0.02835 0.02952 0.04195 0.04258 0.04472 0.04506 0.04717 0.05311 0.06014 0.06042 0.07059 0.08087 0.09067 0.09228 0.10760 0.11272 0.11363 0.11680 0.12108 0.12139 0.12221 0.12650 0.13002 0.14011 0.16264 0.16349 0.16891 0.16986 0.17690 0.18017 0.18848 0.19016 0.19311 0.20018 0.20552 0.21570 0.22216 0.23354 0.24812 0.29707 0.29871 0.30825 0.32598 0.32902 0.32943 0.33106 0.33250 0.33646 0.33787 0.33912 0.34131 0.34243 0.34571 0.35328 0.35672 0.35780 0.35810 0.36293 0.37355 0.39427 0.41286 0.43432 0.45747 0.46493 0.46828 0.48437 0.51324 0.51936 0.79704 Angle between quadratic step and forces= 73.15 degrees. 1 2 0.00066992 0.00000030 0.00000015 0.00000002 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 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 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 3.50184 3.47224 2.64028 2.60464 2.30385 2.53621 2.75203 1.90809 2.83919 2.64203 2.64503 2.06310 2.05997 2.62267 2.63402 2.04950 2.63380 2.04734 2.63485 2.04900 2.87924 2.06478 2.06570 2.04869 2.06475 2.07036 2.06625 2.06778 2.05893 2.06243 1.76908 2.05326 2.11618 2.05638 2.08395 2.12446 2.11102 2.04767 1.99765 1.80957 1.90332 1.93896 1.92270 1.88592 2.05810 2.08927 2.13474 2.11663 2.07410 2.09246 2.08245 2.08137 2.11935 2.09452 2.09142 2.09724 2.00243 1.88343 1.81689 1.94514 1.93661 1.87073 2.09031 2.09063 2.10225 1.94787 1.91675 1.94138 1.87787 1.88866 1.88920 2.15814 1.92384 2.20083 1.94551 1.89090 1.92592 1.90374 1.89827 1.89888 -0.92889 -3.04377 1.23348 -1.17493 1.00477 2.98854 1.86608 -1.32427 0.13465 -3.03474 3.06068 -0.10955 0.16674 -3.00349 -1.15166 3.03671 0.95955 1.73845 -0.35637 -2.43353 -1.22737 0.81460 2.90383 1.90473 -2.33648 -0.24725 -0.05006 -3.14155 3.10069 0.00920 -3.13499 0.00794 -0.00249 3.14045 -3.10158 0.04508 -0.01096 3.13570 -0.00229 3.14008 3.13795 -0.00286 0.00578 -3.13615 -3.14099 0.00026 0.00065 -3.14061 3.14146 0.00021 1.07486 -3.12735 -1.03637 -1.07205 1.00892 3.09991 3.12777 -1.07444 1.01655 0.00005 -0.00002 -0.00004 0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 -0.00017 -0.00015 0.00004 -0.00003 0.00008 -0.00001 0.00001 -0.00005 0.00010 -0.00004 -0.00001 -0.00001 -0.00003 0.00004 -0.00000 0.00005 0.00002 -0.00003 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00011 -0.00010 -0.00007 -0.00005 -0.00003 -0.00001 0.00004 0.00005 -0.00020 -0.00013 0.00006 0.00004 0.00016 0.00003 0.00007 -0.00009 0.00002 -0.00005 0.00003 0.00006 0.00003 -0.00009 -0.00003 -0.00001 0.00004 -0.00003 0.00005 0.00007 -0.00006 0.00003 -0.00005 0.00000 -0.00006 0.00006 -0.00010 0.00006 0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00006 -0.00002 -0.00001 -0.00004 0.00037 0.00040 0.00036 -0.00008 -0.00014 -0.00014 0.00021 0.00039 -0.00095 -0.00086 -0.00096 -0.00086 0.00005 0.00015 0.00155 0.00156 0.00158 0.00052 0.00053 0.00055 0.00015 -0.00002 0.00025 0.00025 0.00007 0.00034 0.00037 0.00018 0.00028 0.00009 -0.00013 -0.00012 -0.00004 -0.00003 -0.00025 -0.00021 -0.00006 -0.00001 -0.00004 -0.00007 -0.00004 -0.00008 -0.00002 -0.00000 -0.00007 -0.00005 0.00007 0.00005 0.00010 0.00008 -0.00014 -0.00013 -0.00009 -0.00014 -0.00014 -0.00009 -0.00005 -0.00004 -0.00000 0.00038 -0.00017 -0.00015 0.00004 -0.00003 0.00008 -0.00001 0.00001 -0.00005 0.00010 -0.00004 -0.00001 -0.00001 -0.00003 0.00004 -0.00000 0.00005 0.00002 -0.00003 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00011 -0.00010 -0.00007 -0.00005 -0.00003 -0.00001 0.00004 0.00005 -0.00020 -0.00013 0.00006 0.00004 0.00016 0.00003 0.00007 -0.00009 0.00002 -0.00005 0.00003 0.00006 0.00003 -0.00009 -0.00003 -0.00001 0.00004 -0.00003 0.00005 0.00007 -0.00006 0.00003 -0.00005 0.00000 -0.00006 0.00006 -0.00010 0.00006 0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00006 -0.00002 -0.00001 -0.00004 0.00037 0.00040 0.00036 -0.00008 -0.00014 -0.00014 0.00021 0.00039 -0.00095 -0.00086 -0.00096 -0.00086 0.00005 0.00015 0.00155 0.00156 0.00158 0.00052 0.00053 0.00055 0.00015 -0.00002 0.00025 0.00025 0.00007 0.00034 0.00037 0.00018 0.00028 0.00009 -0.00013 -0.00012 -0.00004 -0.00003 -0.00025 -0.00021 -0.00006 -0.00001 -0.00004 -0.00007 -0.00004 -0.00008 -0.00002 -0.00000 -0.00007 -0.00005 0.00007 0.00005 0.00010 0.00008 -0.00014 -0.00013 -0.00009 -0.00014 -0.00014 -0.00009 -0.00005 -0.00004 -0.00000 3.50222 3.47207 2.64013 2.60468 2.30382 2.53628 2.75202 1.90810 2.83914 2.64212 2.64499 2.06309 2.05996 2.62264 2.63406 2.04949 2.63384 2.04736 2.63482 2.04900 2.87928 2.06480 2.06572 2.04869 2.06475 2.07037 2.06627 2.06779 2.05894 2.06245 1.76907 2.05315 2.11608 2.05630 2.08390 2.12443 2.11101 2.04771 1.99769 1.80938 1.90319 1.93902 1.92275 1.88609 2.05813 2.08933 2.13465 2.11665 2.07404 2.09249 2.08251 2.08140 2.11926 2.09449 2.09141 2.09728 2.00240 1.88348 1.81696 1.94507 1.93664 1.87067 2.09031 2.09057 2.10230 1.94778 1.91681 1.94140 1.87790 1.88866 1.88919 2.15814 1.92384 2.20083 1.94551 1.89090 1.92598 1.90372 1.89826 1.89884 -0.92852 -3.04337 1.23385 -1.17501 1.00463 2.98840 1.86628 -1.32388 0.13370 -3.03561 3.05972 -0.11042 0.16679 -3.00335 -1.15011 3.03828 0.96113 1.73897 -0.35583 -2.43298 -1.22722 0.81457 2.90408 1.90498 -2.33641 -0.24691 -0.04969 -3.14137 3.10097 0.00929 -3.13512 0.00782 -0.00252 3.14041 -3.10184 0.04487 -0.01102 3.13569 -0.00233 3.14001 3.13791 -0.00294 0.00576 -3.13615 -3.14106 0.00021 0.00072 -3.14055 3.14156 0.00029 1.07471 -3.12749 -1.03646 -1.07220 1.00879 3.09982 3.12771 -1.07449 1.01654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.002112 0.000670 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.464590e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 443 A 428 A 428 674 443 60 60 1138.6475952985 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0301815377 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.368548 0.000000 3.731982 2.290944 0.000000 3.963802 2.231631 2.283763 0.000000 2.827822 2.395016 3.633864 4.383392 0.000000 1.853092 2.843338 4.152876 4.348752 1.502436 0.000000 3.455042 1.397175 2.715510 3.524257 1.398100 2.533966 0.000000 3.814552 3.660619 4.608535 5.698550 1.399690 2.525794 2.389617 0.000000 4.713947 2.408338 3.105454 4.320357 2.440324 3.819895 1.387859 2.783325 0.000000 4.982953 4.161997 4.854255 6.234400 2.434670 3.812660 2.765491 1.393865 2.411668 0.000000 1.837429 4.349565 4.053313 5.136903 3.195981 2.855088 3.942311 3.592874 4.852642 4.564238 0.000000 5.356356 3.678171 4.215492 5.654209 2.817815 4.320239 2.400592 2.414712 1.393744 1.394303 5.116405 0.000000 2.835487 5.502867 5.496711 6.531386 3.809416 3.367745 4.887392 3.768399 5.740875 4.809409 1.523628 5.704460 0.000000 3.455681 1.378314 1.219144 1.342103 3.337358 3.645335 2.374615 4.549687 3.106129 4.979862 4.301733 4.390764 5.685801 0.000000 4.693190 3.613691 2.830412 1.456312 5.611689 5.497218 4.796804 6.882753 5.488517 7.393408 5.707826 6.785590 7.179360 2.439236 0.000000 2.362804 2.653862 4.374166 4.008660 2.151717 1.091744 2.776491 3.318530 4.117047 4.504143 3.780325 4.824663 4.368258 3.581837 5.241162 0.000000 2.437425 3.893155 5.177106 5.420837 2.138846 1.090090 3.414108 2.618402 4.571432 4.006067 3.112492 4.805882 3.100627 4.730657 6.541019 1.765761 0.000000 3.971739 4.534493 5.474447 6.485664 2.144695 2.716701 3.373782 1.084546 3.867868 2.150752 3.602830 3.396772 3.332824 5.405020 7.636215 3.591207 2.362884 0.000000 5.402461 2.623875 3.031970 4.151519 3.409339 4.671363 2.137638 3.866425 1.083407 3.403618 5.634583 2.165890 6.658979 3.060306 5.226136 4.821976 5.514221 4.950948 0.000000 2.409349 3.940605 3.474844 4.953145 2.760962 2.966437 3.317629 3.021458 4.002034 3.748488 1.092637 4.185006 2.175494 3.904069 5.599189 3.928954 3.376501 3.265029 4.775810 0.000000 2.355777 4.919346 4.176022 5.273933 4.158011 3.785066 4.700765 4.621784 5.560848 5.487240 1.093123 5.909106 2.169773 4.572243 5.564242 4.594086 4.111960 4.675404 6.219195 1.759132 0.000000 5.831557 5.246197 5.838258 7.308082 3.411918 4.674900 3.849752 2.149902 3.396090 1.084282 5.198585 2.153837 5.190158 6.040209 8.440417 5.418429 4.679351 2.473665 4.305913 4.402170 6.112619 0.000000 6.393546 4.553858 4.871624 6.408839 3.901927 5.404351 3.383540 3.400056 2.149174 2.156731 6.045923 1.084118 6.612367 5.158965 7.472025 5.888655 5.870337 4.295945 2.497265 5.054953 6.777188 2.488530 0.000000 3.076476 5.357140 5.738998 6.702982 3.331665 2.962769 4.586589 3.069063 5.416291 4.191793 2.177427 5.249836 1.092619 5.799896 7.540869 3.984064 2.444730 2.422156 6.418505 2.546698 3.084809 4.507977 6.176038 0.000000 3.792546 6.231907 5.953483 7.263183 4.499669 4.320006 5.496881 4.216258 6.151330 5.021406 2.157277 5.939467 1.095590 6.329929 7.832528 5.362891 4.068942 3.765393 7.055357 2.499032 2.515706 5.230302 6.731313 1.765731 0.000000 3.052584 6.124027 6.181689 6.947829 4.574598 3.811679 5.678157 4.668655 6.655721 5.806561 2.173404 6.708605 1.093414 6.271153 7.512768 4.673120 3.429036 4.152902 7.555721 3.085872 2.514900 6.195356 7.649607 1.770913 1.773667 0.000000 4.060232 2.331529 3.149547 1.009717 4.454986 4.228456 3.716832 5.828923 4.647232 6.475229 5.494105 5.978899 6.776420 2.021318 2.141062 3.649739 5.251167 6.557896 4.548690 5.418552 5.735922 7.557756 6.786760 6.846935 7.610630 7.111925 0.000000 4.245305 4.016468 2.979927 2.117696 5.659815 5.386730 5.059384 6.894214 5.859870 7.511262 5.152059 7.059329 6.616780 2.814302 1.094220 5.260019 6.365966 7.542845 5.752536 5.183132 4.844226 8.523847 7.802207 7.108949 7.240410 6.860635 2.764765 0.000000 5.396412 4.300277 3.873071 2.075210 6.394947 6.153680 5.595312 7.720797 6.326161 8.279438 6.591066 7.665506 8.019884 3.312572 1.089538 5.736363 7.172384 8.453542 6.020044 6.568788 6.449089 9.344462 8.355492 8.358445 8.735684 8.265686 2.324761 1.778676 0.000000 5.404131 4.005250 2.763601 2.101726 6.032115 6.153047 5.060822 7.204203 5.493571 7.526162 6.167154 6.766308 7.677874 2.725257 1.091389 5.994011 7.219426 8.036434 5.065999 5.899007 5.981484 8.543408 7.320009 8.058965 8.220004 8.112407 2.936720 1.776709 1.773292 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1111,2.1166,.4267;-1.1883,-.9657,.8239;-1.8071,-.5514,-1.3426;-3.1919,-.0746,.4097;1.1579,-.4894,.7574;.9319,.8178,1.4627;.0979,-1.3384,.4253;2.4466,-.8992,.3962;.2926,-2.5484,-.2259;2.6632,-2.1069,-.2651;1.2042,2.1461,-1.05;1.585,-2.9342,-.577;2.6101,2.6733,-.7918;-2.0538,-.5146,-.1492;-4.2359,.5482,-.3922;.2532,.6955,2.309;1.8765,1.2089,1.8409;3.287,-.2587,.6409;-.5644,-3.1705,-.4545;1.2265,1.1383,-1.4717;.6725,2.7825,-1.7622;3.6713,-2.4007,-.5352;1.7453,-3.8755,-1.0905;3.1465,2.0524,-.0702;3.1854,2.6694,-1.7242;2.585,3.6974,-.4094;-3.2193,.0149,1.4151;-3.9019,1.501,-.8142;-5.0999,.7254,.2475;-4.5323,-.1125,-1.2087; 0.6367248 0.4735533 0.3181858 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= 428 RedAO= T EigKep= 1.88D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.72D-07 NBFU= 427 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.87225755255 -1031.87225755 1 1.028554431711e+03 -4.701979057544e+03 1.502934328260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415176529 LenY= 1414979837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9270 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.37D-14 1.08D-09 XBig12= 1.74D+02 5.98D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.37D-14 1.08D-09 XBig12= 2.66D+01 9.30D-01. 90 vectors produced by pass 2 Test12= 2.37D-14 1.08D-09 XBig12= 1.83D-01 4.44D-02. 90 vectors produced by pass 3 Test12= 2.37D-14 1.08D-09 XBig12= 7.16D-04 3.19D-03. 90 vectors produced by pass 4 Test12= 2.37D-14 1.08D-09 XBig12= 1.67D-06 1.37D-04. 80 vectors produced by pass 5 Test12= 2.37D-14 1.08D-09 XBig12= 2.41D-09 3.58D-06. 26 vectors produced by pass 6 Test12= 2.37D-14 1.08D-09 XBig12= 3.14D-12 1.34D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.08D-09 XBig12= 3.61D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 559 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.933 -14.038 232.347 -10.708 17.985 185.722 266.551 -12.946 248.013 -15.798 23.612 218.713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27397.500S 2024-09-17T04:13:28.000 -88.83455 -19.17492 -19.10737 -14.34436 -10.32904 -10.24007 -10.20016 -10.19828 -10.19258 -10.18977 -10.18009 -10.17965 -10.17947 -10.17713 -10.15681 -7.92061 -5.88458 -5.88095 -5.87426 -1.12024 -1.03159 -0.93780 -0.86867 -0.81056 -0.77235 -0.76171 -0.72477 -0.70852 -0.65864 -0.63593 -0.61127 -0.59047 -0.57630 -0.55611 -0.50606 -0.49967 -0.48939 -0.46761 -0.45906 -0.45489 -0.44465 -0.43447 -0.42922 -0.42211 -0.41196 -0.40062 -0.39564 -0.39077 -0.37671 -0.36978 -0.36241 -0.35506 -0.33949 -0.32116 -0.30529 -0.29978 -0.27082 -0.25991 -0.25219 -0.22408 -0.02586 -0.01952 0.00489 0.01142 0.01336 0.02085 0.02927 0.03154 0.03668 0.03917 0.04090 0.04809 0.05313 0.05701 0.06133 0.06758 0.07175 0.07570 0.07964 0.08347 0.08971 0.09165 0.09949 0.10210 0.10883 0.11170 0.11282 0.12118 0.12211 0.12662 0.12923 0.13253 0.13356 0.14304 0.14989 0.15367 0.16221 0.16498 0.16613 0.16893 0.17371 0.17984 0.18091 0.18319 0.19023 0.19546 0.19722 0.20152 0.20312 0.20616 0.20856 0.21202 0.21469 0.21876 0.22783 0.23010 0.23225 0.23451 0.23572 0.24181 0.24713 0.24949 0.25376 0.25989 0.26627 0.26868 0.27163 0.27547 0.28255 0.28548 0.28799 0.29247 0.29786 0.29836 0.30771 0.31807 0.32218 0.33274 0.34038 0.34480 0.34646 0.35458 0.35759 0.36439 0.36749 0.37832 0.38130 0.39150 0.39607 0.40893 0.41991 0.43164 0.44031 0.44609 0.45738 0.47038 0.48275 0.48531 0.49824 0.50517 0.50968 0.52548 0.53632 0.54160 0.55749 0.56429 0.56733 0.57622 0.58049 0.58584 0.59904 0.60543 0.61299 0.61984 0.62305 0.63735 0.64762 0.65336 0.66368 0.66635 0.67059 0.67871 0.68466 0.69233 0.69621 0.70473 0.71036 0.71425 0.71581 0.72949 0.73300 0.74662 0.75979 0.76283 0.77316 0.77959 0.79846 0.80294 0.81716 0.82703 0.83025 0.83503 0.84685 0.85281 0.86608 0.87038 0.87607 0.89073 0.90084 0.91448 0.92812 0.92906 0.94781 0.95369 0.98528 0.99658 1.00026 1.01504 1.02658 1.03447 1.05441 1.05724 1.06653 1.07657 1.09287 1.09812 1.11319 1.11808 1.13878 1.15430 1.16584 1.17431 1.19063 1.22846 1.23999 1.25006 1.27275 1.30258 1.30533 1.33027 1.33859 1.37111 1.40567 1.42167 1.42727 1.44966 1.46309 1.47487 1.48390 1.48458 1.50234 1.52466 1.53401 1.53983 1.56050 1.56412 1.57280 1.57509 1.57953 1.58984 1.59530 1.60502 1.61636 1.64110 1.64357 1.65069 1.65640 1.66896 1.69189 1.69771 1.70827 1.71638 1.72677 1.74138 1.75431 1.75599 1.77003 1.77804 1.78728 1.79862 1.80467 1.81260 1.82901 1.84122 1.86035 1.88136 1.89629 1.90402 1.91011 1.92332 1.93115 1.93621 1.94526 1.95855 1.97918 2.00212 2.02338 2.03201 2.04763 2.05740 2.05911 2.06307 2.07323 2.09892 2.10823 2.12763 2.13298 2.15011 2.18358 2.22837 2.23665 2.25678 2.29980 2.31752 2.33390 2.33606 2.35454 2.36084 2.39292 2.41294 2.42657 2.46262 2.47822 2.49398 2.51734 2.52686 2.54340 2.54959 2.55970 2.57281 2.58992 2.59281 2.60569 2.61657 2.62348 2.64703 2.67350 2.68522 2.68710 2.69229 2.70568 2.71775 2.73373 2.74965 2.75769 2.76806 2.77583 2.78976 2.79519 2.81222 2.82700 2.85085 2.85422 2.86483 2.87259 2.90113 2.90748 2.91674 2.92406 2.96695 2.97630 2.99107 3.03643 3.07045 3.08062 3.11907 3.13278 3.16609 3.18101 3.23071 3.28197 3.31066 3.32226 3.36368 3.36922 3.39709 3.40246 3.42550 3.54170 3.57410 3.60440 3.63268 3.68853 3.73687 3.76563 3.78601 3.79810 3.81687 3.82888 3.83819 3.87185 3.96331 4.03555 4.05740 4.09555 4.17372 4.17722 4.21118 4.30818 4.82152 4.84204 4.90529 5.09333 5.15088 5.23679 5.44481 5.74874 5.91307 8.00835 17.41036 17.50397 17.51130 23.58649 23.85350 23.85781 23.88663 23.92950 23.94238 23.96896 23.98923 24.06953 24.09101 24.18914 35.60936 49.95217 50.02626 189.19102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.315328 -0.096141 -0.356457 -0.301949 1.246879 -0.962736 -0.863929 0.047123 -0.001607 -0.433767 -0.360297 -0.070155 -0.674345 0.000622 -0.301618 0.230352 0.217544 0.152899 0.162798 0.224161 0.199704 0.160012 0.164096 0.146228 0.157988 0.162403 0.316506 0.179634 0.165515 0.173208 -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 S O O N C C C C C C C C C C C 0.315328 -0.096141 -0.356457 0.014557 1.246879 -0.514839 -0.863929 0.200021 0.161191 -0.273755 0.063569 0.093942 -0.207726 0.000622 0.216738 0.00000 1.10219199e-01 7.23965770e-02 8.98508945e-01 2.47932545e+02 -1.40377617e+01 2.32347456e+02 -1.07078107e+01 1.79845533e+01 1.85721927e+02 -9.6658 -0.0024 -0.0018 -0.0015 12.8300 22.9194 28.4849 41.7607 62.7448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3617 41.6775 62.6490 74.1106 93.9046 96.2302 108.0415 128.9710 151.7218 184.6854 222.6781 253.3497 282.7709 303.1940 340.3791 361.2485 378.7508 421.8792 450.0855 476.3358 525.8954 593.5568 628.4774 635.4065 683.2539 707.0330 759.2762 768.6099 769.4984 777.7152 802.8758 859.4225 887.5736 895.6735 940.5222 972.7066 983.4740 1003.9638 1056.0621 1063.5658 1074.1584 1097.3408 1120.6814 1152.2092 1178.2725 1186.4226 1193.0991 1195.2259 1230.8327 1264.4782 1270.7498 1281.8031 1305.8297 1311.7431 1341.1613 1408.5857 1454.9184 1460.8834 1464.2573 1473.6282 1479.4420 1481.6059 1486.3422 1494.1886 1513.2567 1538.3204 1619.4654 1642.3407 1729.8215 3021.1319 3033.1068 3049.1041 3065.7499 3081.3287 3087.5472 3098.5350 3108.1782 3115.8529 3139.0915 3167.5712 3177.4977 3187.9084 3198.3542 3618.4608 4.1005 4.0198 4.1460 1.4945 3.0809 3.4689 2.4610 4.7357 3.2792 2.5224 2.1150 4.1235 1.9346 2.5889 4.5510 3.4019 4.0615 1.3027 3.2715 3.5926 4.4897 5.1632 6.6998 4.2086 5.3915 3.7703 8.9905 1.2344 2.1484 2.2950 3.2039 2.8552 1.9254 1.6945 3.4398 1.4243 1.9292 1.3032 2.0034 1.4486 1.8542 3.9496 2.2256 1.2895 1.1014 1.1657 1.7591 2.6749 2.8773 2.0545 1.3183 1.1835 1.5110 1.3322 4.0832 1.2265 1.1861 1.1572 1.1069 1.0650 1.6752 1.1368 1.0482 1.1582 2.1673 1.9188 6.1268 6.6498 10.2458 1.0381 1.0391 1.0602 1.0589 1.0995 1.1019 1.0999 1.1042 1.1074 1.1036 1.0869 1.0904 1.0945 1.0969 1.0786 0.0017 0.0041 0.0096 0.0048 0.0160 0.0189 0.0169 0.0464 0.0445 0.0507 0.0618 0.1559 0.0911 0.1402 0.3107 0.2616 0.3433 0.1366 0.3905 0.4803 0.7316 1.0718 1.5592 1.0011 1.4829 1.1105 3.0537 0.4297 0.7495 0.8179 1.2168 1.2425 0.8937 0.8009 1.7927 0.7940 1.0994 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3285,2.1239,-.3686;.7732,-1.1551,-.9991;1.8029,-1.001,1.0416;2.9713,-.7806,-.9082;-1.3507,-.1443,-.5478;-.9307,1.1051,-1.2688;-.4866,-1.2335,-.4;-2.6276,-.2564,.0144;-.8617,-2.3933,.2635;-3.0215,-1.4093,.6915;-.482,2.3394,1.2663;-2.138,-2.4807,.8167;-1.7432,3.194,1.2448;1.8623,-.9667,-.1756;4.2458,-.4592,-.2812;-.4414,.8669,-2.2153;-1.8012,1.7247,-1.485;-3.3175,.5745,-.0847;-.1538,-3.2095,.3442;-.6792,1.3463,1.6771;.2909,2.7985,1.8882;-4.0159,-1.4704,1.1192;-2.4371,-3.3812,1.341;-2.5183,2.7514,.6146;-2.1502,3.2812,2.2582;-1.5333,4.2004,.8725;2.8624,-.6524,-1.9038;4.2198,.5242,.1978;5.0166,-.46,-1.0512;4.4988,-1.2091,.4703; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3285,2.1239,-.3686;.7732,-1.1551,-.9991;1.8029,-1.001,1.0416;2.9713,-.7806,-.9082;-1.3507,-.1443,-.5478;-.9307,1.1051,-1.2688;-.4866,-1.2335,-.4;-2.6276,-.2564,.0144;-.8617,-2.3933,.2635;-3.0215,-1.4093,.6915;-.482,2.3394,1.2663;-2.138,-2.4807,.8167;-1.7432,3.194,1.2448;1.8623,-.9667,-.1756;4.2458,-.4592,-.2812;-.4414,.8669,-2.2153;-1.8012,1.7247,-1.485;-3.3175,.5745,-.0847;-.1538,-3.2095,.3442;-.6792,1.3463,1.6771;.2909,2.7985,1.8882;-4.0159,-1.4704,1.1192;-2.4371,-3.3812,1.341;-2.5183,2.7514,.6146;-2.1502,3.2812,2.2582;-1.5333,4.2004,.8725;2.8624,-.6524,-1.9038;4.2198,.5242,.1978;5.0166,-.46,-1.0512;4.4988,-1.2091,.4703; oldchk=opt-b3lyp-pople.chk #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 Ethiofencarb CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 443 A 428 A 428 674 443 60 60 1138.6475952985 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0301815377 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.368548 0.000000 3.731982 2.290944 0.000000 3.963802 2.231631 2.283763 0.000000 2.827822 2.395016 3.633864 4.383392 0.000000 1.853092 2.843338 4.152876 4.348752 1.502436 0.000000 3.455042 1.397175 2.715510 3.524257 1.398100 2.533966 0.000000 3.814552 3.660619 4.608535 5.698550 1.399690 2.525794 2.389617 0.000000 4.713947 2.408338 3.105454 4.320357 2.440324 3.819895 1.387859 2.783325 0.000000 4.982953 4.161997 4.854255 6.234400 2.434670 3.812660 2.765491 1.393865 2.411668 0.000000 1.837429 4.349565 4.053313 5.136903 3.195981 2.855088 3.942311 3.592874 4.852642 4.564238 0.000000 5.356356 3.678171 4.215492 5.654209 2.817815 4.320239 2.400592 2.414712 1.393744 1.394303 5.116405 0.000000 2.835487 5.502867 5.496711 6.531386 3.809416 3.367745 4.887392 3.768399 5.740875 4.809409 1.523628 5.704460 0.000000 3.455681 1.378314 1.219144 1.342103 3.337358 3.645335 2.374615 4.549687 3.106129 4.979862 4.301733 4.390764 5.685801 0.000000 4.693190 3.613691 2.830412 1.456312 5.611689 5.497218 4.796804 6.882753 5.488517 7.393408 5.707826 6.785590 7.179360 2.439236 0.000000 2.362804 2.653862 4.374166 4.008660 2.151717 1.091744 2.776491 3.318530 4.117047 4.504143 3.780325 4.824663 4.368258 3.581837 5.241162 0.000000 2.437425 3.893155 5.177106 5.420837 2.138846 1.090090 3.414108 2.618402 4.571432 4.006067 3.112492 4.805882 3.100627 4.730657 6.541019 1.765761 0.000000 3.971739 4.534493 5.474447 6.485664 2.144695 2.716701 3.373782 1.084546 3.867868 2.150752 3.602830 3.396772 3.332824 5.405020 7.636215 3.591207 2.362884 0.000000 5.402461 2.623875 3.031970 4.151519 3.409339 4.671363 2.137638 3.866425 1.083407 3.403618 5.634583 2.165890 6.658979 3.060306 5.226136 4.821976 5.514221 4.950948 0.000000 2.409349 3.940605 3.474844 4.953145 2.760962 2.966437 3.317629 3.021458 4.002034 3.748488 1.092637 4.185006 2.175494 3.904069 5.599189 3.928954 3.376501 3.265029 4.775810 0.000000 2.355777 4.919346 4.176022 5.273933 4.158011 3.785066 4.700765 4.621784 5.560848 5.487240 1.093123 5.909106 2.169773 4.572243 5.564242 4.594086 4.111960 4.675404 6.219195 1.759132 0.000000 5.831557 5.246197 5.838258 7.308082 3.411918 4.674900 3.849752 2.149902 3.396090 1.084282 5.198585 2.153837 5.190158 6.040209 8.440417 5.418429 4.679351 2.473665 4.305913 4.402170 6.112619 0.000000 6.393546 4.553858 4.871624 6.408839 3.901927 5.404351 3.383540 3.400056 2.149174 2.156731 6.045923 1.084118 6.612367 5.158965 7.472025 5.888655 5.870337 4.295945 2.497265 5.054953 6.777188 2.488530 0.000000 3.076476 5.357140 5.738998 6.702982 3.331665 2.962769 4.586589 3.069063 5.416291 4.191793 2.177427 5.249836 1.092619 5.799896 7.540869 3.984064 2.444730 2.422156 6.418505 2.546698 3.084809 4.507977 6.176038 0.000000 3.792546 6.231907 5.953483 7.263183 4.499669 4.320006 5.496881 4.216258 6.151330 5.021406 2.157277 5.939467 1.095590 6.329929 7.832528 5.362891 4.068942 3.765393 7.055357 2.499032 2.515706 5.230302 6.731313 1.765731 0.000000 3.052584 6.124027 6.181689 6.947829 4.574598 3.811679 5.678157 4.668655 6.655721 5.806561 2.173404 6.708605 1.093414 6.271153 7.512768 4.673120 3.429036 4.152902 7.555721 3.085872 2.514900 6.195356 7.649607 1.770913 1.773667 0.000000 4.060232 2.331529 3.149547 1.009717 4.454986 4.228456 3.716832 5.828923 4.647232 6.475229 5.494105 5.978899 6.776420 2.021318 2.141062 3.649739 5.251167 6.557896 4.548690 5.418552 5.735922 7.557756 6.786760 6.846935 7.610630 7.111925 0.000000 4.245305 4.016468 2.979927 2.117696 5.659815 5.386730 5.059384 6.894214 5.859870 7.511262 5.152059 7.059329 6.616780 2.814302 1.094220 5.260019 6.365966 7.542845 5.752536 5.183132 4.844226 8.523847 7.802207 7.108949 7.240410 6.860635 2.764765 0.000000 5.396412 4.300277 3.873071 2.075210 6.394947 6.153680 5.595312 7.720797 6.326161 8.279438 6.591066 7.665506 8.019884 3.312572 1.089538 5.736363 7.172384 8.453542 6.020044 6.568788 6.449089 9.344462 8.355492 8.358445 8.735684 8.265686 2.324761 1.778676 0.000000 5.404131 4.005250 2.763601 2.101726 6.032115 6.153047 5.060822 7.204203 5.493571 7.526162 6.167154 6.766308 7.677874 2.725257 1.091389 5.994011 7.219426 8.036434 5.065999 5.899007 5.981484 8.543408 7.320009 8.058965 8.220004 8.112407 2.936720 1.776709 1.773292 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1111,2.1166,.4267;-1.1883,-.9657,.8239;-1.8071,-.5514,-1.3426;-3.1919,-.0746,.4097;1.1579,-.4894,.7574;.9319,.8178,1.4627;.0979,-1.3384,.4253;2.4466,-.8992,.3962;.2926,-2.5484,-.2259;2.6632,-2.1069,-.2651;1.2042,2.1461,-1.05;1.585,-2.9342,-.577;2.6101,2.6733,-.7918;-2.0538,-.5146,-.1492;-4.2359,.5482,-.3922;.2532,.6955,2.309;1.8765,1.2089,1.8409;3.287,-.2587,.6409;-.5644,-3.1705,-.4545;1.2265,1.1383,-1.4717;.6725,2.7825,-1.7622;3.6713,-2.4007,-.5352;1.7453,-3.8755,-1.0905;3.1465,2.0524,-.0702;3.1854,2.6694,-1.7242;2.585,3.6974,-.4094;-3.2193,.0149,1.4151;-3.9019,1.501,-.8142;-5.0999,.7254,.2475;-4.5323,-.1125,-1.2087; 0.6367248 0.4735533 0.3181858 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= 428 RedAO= T EigKep= 1.88D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.72D-07 NBFU= 427 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.87225755255 -1031.87225755 1 1.028554429799e+03 -4.701979054735e+03 1.502934327364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415176529 LenY= 1414979837 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. PT363.300S 2024-09-17T04:14:21.000 -88.83455 -19.17492 -19.10737 -14.34436 -10.32904 -10.24007 -10.20016 -10.19828 -10.19258 -10.18977 -10.18009 -10.17965 -10.17947 -10.17713 -10.15681 -7.92061 -5.88458 -5.88095 -5.87426 -1.12024 -1.03159 -0.93780 -0.86867 -0.81056 -0.77235 -0.76171 -0.72477 -0.70852 -0.65864 -0.63593 -0.61127 -0.59047 -0.57630 -0.55611 -0.50606 -0.49967 -0.48939 -0.46761 -0.45906 -0.45489 -0.44465 -0.43447 -0.42922 -0.42211 -0.41196 -0.40062 -0.39564 -0.39077 -0.37671 -0.36978 -0.36241 -0.35506 -0.33949 -0.32116 -0.30529 -0.29978 -0.27082 -0.25991 -0.25219 -0.22408 -0.02586 -0.01952 0.00489 0.01142 0.01336 0.02085 0.02927 0.03154 0.03668 0.03917 0.04090 0.04809 0.05313 0.05701 0.06133 0.06758 0.07175 0.07570 0.07964 0.08347 0.08971 0.09165 0.09949 0.10210 0.10883 0.11170 0.11282 0.12118 0.12211 0.12662 0.12923 0.13253 0.13356 0.14304 0.14989 0.15367 0.16221 0.16498 0.16613 0.16893 0.17371 0.17984 0.18091 0.18319 0.19023 0.19546 0.19722 0.20152 0.20312 0.20616 0.20856 0.21202 0.21469 0.21876 0.22783 0.23010 0.23225 0.23451 0.23572 0.24181 0.24713 0.24949 0.25376 0.25989 0.26627 0.26868 0.27163 0.27547 0.28255 0.28548 0.28799 0.29247 0.29786 0.29836 0.30771 0.31807 0.32218 0.33274 0.34038 0.34480 0.34646 0.35458 0.35759 0.36439 0.36749 0.37832 0.38130 0.39150 0.39607 0.40893 0.41991 0.43164 0.44031 0.44609 0.45738 0.47038 0.48275 0.48531 0.49824 0.50517 0.50968 0.52548 0.53632 0.54160 0.55749 0.56429 0.56733 0.57622 0.58049 0.58584 0.59904 0.60543 0.61299 0.61984 0.62305 0.63735 0.64762 0.65336 0.66368 0.66635 0.67059 0.67871 0.68466 0.69233 0.69621 0.70473 0.71036 0.71425 0.71581 0.72949 0.73300 0.74662 0.75979 0.76283 0.77316 0.77959 0.79846 0.80294 0.81716 0.82703 0.83025 0.83503 0.84685 0.85281 0.86608 0.87038 0.87607 0.89073 0.90084 0.91448 0.92812 0.92906 0.94781 0.95369 0.98528 0.99658 1.00026 1.01504 1.02658 1.03447 1.05441 1.05724 1.06653 1.07657 1.09287 1.09812 1.11319 1.11808 1.13878 1.15430 1.16584 1.17431 1.19063 1.22846 1.23999 1.25006 1.27275 1.30258 1.30533 1.33027 1.33859 1.37111 1.40567 1.42167 1.42727 1.44966 1.46309 1.47487 1.48390 1.48458 1.50234 1.52466 1.53401 1.53983 1.56050 1.56412 1.57280 1.57509 1.57953 1.58984 1.59530 1.60502 1.61636 1.64110 1.64357 1.65069 1.65640 1.66896 1.69189 1.69771 1.70827 1.71638 1.72677 1.74138 1.75431 1.75599 1.77003 1.77804 1.78728 1.79862 1.80467 1.81260 1.82901 1.84122 1.86035 1.88136 1.89629 1.90402 1.91011 1.92332 1.93115 1.93621 1.94526 1.95855 1.97918 2.00212 2.02338 2.03201 2.04763 2.05740 2.05911 2.06307 2.07323 2.09892 2.10823 2.12763 2.13298 2.15011 2.18358 2.22837 2.23665 2.25678 2.29980 2.31752 2.33390 2.33606 2.35454 2.36084 2.39292 2.41294 2.42657 2.46262 2.47822 2.49398 2.51734 2.52686 2.54340 2.54959 2.55970 2.57281 2.58992 2.59281 2.60569 2.61657 2.62348 2.64703 2.67350 2.68522 2.68710 2.69229 2.70568 2.71775 2.73373 2.74965 2.75769 2.76806 2.77583 2.78976 2.79519 2.81222 2.82700 2.85085 2.85422 2.86483 2.87259 2.90113 2.90748 2.91674 2.92406 2.96695 2.97630 2.99107 3.03643 3.07045 3.08062 3.11907 3.13278 3.16609 3.18101 3.23071 3.28197 3.31066 3.32226 3.36368 3.36922 3.39709 3.40246 3.42550 3.54170 3.57410 3.60440 3.63268 3.68853 3.73687 3.76563 3.78601 3.79810 3.81687 3.82888 3.83819 3.87185 3.96331 4.03555 4.05740 4.09555 4.17372 4.17722 4.21118 4.30818 4.82152 4.84204 4.90529 5.09333 5.15088 5.23679 5.44481 5.74874 5.91307 8.00835 17.41036 17.50397 17.51130 23.58649 23.85350 23.85781 23.88663 23.92950 23.94238 23.96896 23.98923 24.06953 24.09101 24.18914 35.60936 49.95217 50.02626 189.19102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.315329 -0.096142 -0.356457 -0.301949 1.246878 -0.962736 -0.863930 0.047123 -0.001606 -0.433767 -0.360296 -0.070155 -0.674345 0.000621 -0.301618 0.230352 0.217544 0.152899 0.162798 0.224161 0.199704 0.160012 0.164096 0.146228 0.157988 0.162403 0.316506 0.179634 0.165515 0.173208 -0.00000 0.2802 0.1840 2.2838 2.3082 -74.3505 -96.8406 -99.6647 -2.6677 -7.6740 -0.5688 15.9348 -6.5553 -9.3794 -2.6677 -7.6740 -0.5688 -74.7368 -30.4228 15.2913 0.7688 11.9307 13.8368 -5.9219 12.1580 -27.6319 5.1267 -2201.0692 -1871.3897 -482.3431 -76.4913 -48.4197 -2.0039 9.9721 -32.8010 -6.2607 -736.4916 -506.9734 -402.8913 19.2753 -24.6854 4.5660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Ethiofencarb CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1031.8722576 RMSD=7.028e-09 Dipole=-0.2282202,0.1388058,-0.867959 Quadrupole=9.6697767,-5.0260199,-4.6437568,-1.4898278,-8.1376189,2.104046 PG=C01[X(C11H15N1O2S1)] 0 0.3284667615 2.1239159622 -0.3686088725 0 0.7731959722 -1.1550845833 -0.9990733783 0 1.8028910437 -1.0009896918 1.0416148499 0 2.9712985625 -0.7805628421 -0.9082078944 0 -1.3506719778 -0.1443366063 -0.5477720501 0 -0.9307401057 1.1050960197 -1.2688064866 0 -0.4865884041 -1.2334663563 -0.3999925547 0 -2.6275801516 -0.2563928545 0.0144382692 0 -0.8616646454 -2.3933069285 0.2635142284 0 -3.0214709582 -1.4093374646 0.6915107279 0 -0.4819965923 2.3393931437 1.2662805695 0 -2.1379513886 -2.4806962457 0.8166674139 0 -1.7432233448 3.1939627102 1.2447987109 0 1.862298966 -0.9666885551 -0.1755975557 0 4.2458290709 -0.4592335157 -0.2811804495 0 -0.4414321027 0.8669361176 -2.2152541114 0 -1.8011660942 1.7247049133 -1.4850016435 0 -3.3175427056 0.5744875511 -0.0847077247 0 -0.1538442601 -3.209543407 0.3442494105 0 -0.6792169033 1.3463188228 1.6770884146 0 0.290880327 2.7985204676 1.8881985742 0 -4.0159441164 -1.4704463718 1.1192442825 0 -2.4371256085 -3.3811903885 1.3409925381 0 -2.5183353025 2.7514396589 0.6145672707 0 -2.1502058526 3.2811582763 2.2582478115 0 -1.5333439219 4.2003757104 0.872457681 0 2.862395195 -0.6523816232 -1.903817356 0 4.2198418335 0.5242349164 0.1978106126 0 5.0166052877 -0.4600012256 -1.051242657 0 4.498776021 -1.2091498893 0.4703336538 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3285,2.1239,-.3686;.7732,-1.1551,-.9991;1.8029,-1.001,1.0416;2.9713,-.7806,-.9082;-1.3507,-.1443,-.5478;-.9307,1.1051,-1.2688;-.4866,-1.2335,-.4;-2.6276,-.2564,.0144;-.8617,-2.3933,.2635;-3.0215,-1.4093,.6915;-.482,2.3394,1.2663;-2.138,-2.4807,.8167;-1.7432,3.194,1.2448;1.8623,-.9667,-.1756;4.2458,-.4592,-.2812;-.4414,.8669,-2.2153;-1.8012,1.7247,-1.485;-3.3175,.5745,-.0847;-.1538,-3.2095,.3442;-.6792,1.3463,1.6771;.2909,2.7985,1.8882;-4.0159,-1.4704,1.1192;-2.4371,-3.3812,1.341;-2.5183,2.7514,.6146;-2.1502,3.2812,2.2582;-1.5333,4.2004,.8725;2.8624,-.6524,-1.9038;4.2198,.5242,.1978;5.0166,-.46,-1.0512;4.4988,-1.2091,.4703; oldchk=opt-b3lyp-pople.chk #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 Ethiofencarb CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 443 A 428 A 428 674 443 60 60 1138.6475952985 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0301815377 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.368548 0.000000 3.731982 2.290944 0.000000 3.963802 2.231631 2.283763 0.000000 2.827822 2.395016 3.633864 4.383392 0.000000 1.853092 2.843338 4.152876 4.348752 1.502436 0.000000 3.455042 1.397175 2.715510 3.524257 1.398100 2.533966 0.000000 3.814552 3.660619 4.608535 5.698550 1.399690 2.525794 2.389617 0.000000 4.713947 2.408338 3.105454 4.320357 2.440324 3.819895 1.387859 2.783325 0.000000 4.982953 4.161997 4.854255 6.234400 2.434670 3.812660 2.765491 1.393865 2.411668 0.000000 1.837429 4.349565 4.053313 5.136903 3.195981 2.855088 3.942311 3.592874 4.852642 4.564238 0.000000 5.356356 3.678171 4.215492 5.654209 2.817815 4.320239 2.400592 2.414712 1.393744 1.394303 5.116405 0.000000 2.835487 5.502867 5.496711 6.531386 3.809416 3.367745 4.887392 3.768399 5.740875 4.809409 1.523628 5.704460 0.000000 3.455681 1.378314 1.219144 1.342103 3.337358 3.645335 2.374615 4.549687 3.106129 4.979862 4.301733 4.390764 5.685801 0.000000 4.693190 3.613691 2.830412 1.456312 5.611689 5.497218 4.796804 6.882753 5.488517 7.393408 5.707826 6.785590 7.179360 2.439236 0.000000 2.362804 2.653862 4.374166 4.008660 2.151717 1.091744 2.776491 3.318530 4.117047 4.504143 3.780325 4.824663 4.368258 3.581837 5.241162 0.000000 2.437425 3.893155 5.177106 5.420837 2.138846 1.090090 3.414108 2.618402 4.571432 4.006067 3.112492 4.805882 3.100627 4.730657 6.541019 1.765761 0.000000 3.971739 4.534493 5.474447 6.485664 2.144695 2.716701 3.373782 1.084546 3.867868 2.150752 3.602830 3.396772 3.332824 5.405020 7.636215 3.591207 2.362884 0.000000 5.402461 2.623875 3.031970 4.151519 3.409339 4.671363 2.137638 3.866425 1.083407 3.403618 5.634583 2.165890 6.658979 3.060306 5.226136 4.821976 5.514221 4.950948 0.000000 2.409349 3.940605 3.474844 4.953145 2.760962 2.966437 3.317629 3.021458 4.002034 3.748488 1.092637 4.185006 2.175494 3.904069 5.599189 3.928954 3.376501 3.265029 4.775810 0.000000 2.355777 4.919346 4.176022 5.273933 4.158011 3.785066 4.700765 4.621784 5.560848 5.487240 1.093123 5.909106 2.169773 4.572243 5.564242 4.594086 4.111960 4.675404 6.219195 1.759132 0.000000 5.831557 5.246197 5.838258 7.308082 3.411918 4.674900 3.849752 2.149902 3.396090 1.084282 5.198585 2.153837 5.190158 6.040209 8.440417 5.418429 4.679351 2.473665 4.305913 4.402170 6.112619 0.000000 6.393546 4.553858 4.871624 6.408839 3.901927 5.404351 3.383540 3.400056 2.149174 2.156731 6.045923 1.084118 6.612367 5.158965 7.472025 5.888655 5.870337 4.295945 2.497265 5.054953 6.777188 2.488530 0.000000 3.076476 5.357140 5.738998 6.702982 3.331665 2.962769 4.586589 3.069063 5.416291 4.191793 2.177427 5.249836 1.092619 5.799896 7.540869 3.984064 2.444730 2.422156 6.418505 2.546698 3.084809 4.507977 6.176038 0.000000 3.792546 6.231907 5.953483 7.263183 4.499669 4.320006 5.496881 4.216258 6.151330 5.021406 2.157277 5.939467 1.095590 6.329929 7.832528 5.362891 4.068942 3.765393 7.055357 2.499032 2.515706 5.230302 6.731313 1.765731 0.000000 3.052584 6.124027 6.181689 6.947829 4.574598 3.811679 5.678157 4.668655 6.655721 5.806561 2.173404 6.708605 1.093414 6.271153 7.512768 4.673120 3.429036 4.152902 7.555721 3.085872 2.514900 6.195356 7.649607 1.770913 1.773667 0.000000 4.060232 2.331529 3.149547 1.009717 4.454986 4.228456 3.716832 5.828923 4.647232 6.475229 5.494105 5.978899 6.776420 2.021318 2.141062 3.649739 5.251167 6.557896 4.548690 5.418552 5.735922 7.557756 6.786760 6.846935 7.610630 7.111925 0.000000 4.245305 4.016468 2.979927 2.117696 5.659815 5.386730 5.059384 6.894214 5.859870 7.511262 5.152059 7.059329 6.616780 2.814302 1.094220 5.260019 6.365966 7.542845 5.752536 5.183132 4.844226 8.523847 7.802207 7.108949 7.240410 6.860635 2.764765 0.000000 5.396412 4.300277 3.873071 2.075210 6.394947 6.153680 5.595312 7.720797 6.326161 8.279438 6.591066 7.665506 8.019884 3.312572 1.089538 5.736363 7.172384 8.453542 6.020044 6.568788 6.449089 9.344462 8.355492 8.358445 8.735684 8.265686 2.324761 1.778676 0.000000 5.404131 4.005250 2.763601 2.101726 6.032115 6.153047 5.060822 7.204203 5.493571 7.526162 6.167154 6.766308 7.677874 2.725257 1.091389 5.994011 7.219426 8.036434 5.065999 5.899007 5.981484 8.543408 7.320009 8.058965 8.220004 8.112407 2.936720 1.776709 1.773292 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1111,2.1166,.4267;-1.1883,-.9657,.8239;-1.8071,-.5514,-1.3426;-3.1919,-.0746,.4097;1.1579,-.4894,.7574;.9319,.8178,1.4627;.0979,-1.3384,.4253;2.4466,-.8992,.3962;.2926,-2.5484,-.2259;2.6632,-2.1069,-.2651;1.2042,2.1461,-1.05;1.585,-2.9342,-.577;2.6101,2.6733,-.7918;-2.0538,-.5146,-.1492;-4.2359,.5482,-.3922;.2532,.6955,2.309;1.8765,1.2089,1.8409;3.287,-.2587,.6409;-.5644,-3.1705,-.4545;1.2265,1.1383,-1.4717;.6725,2.7825,-1.7622;3.6713,-2.4007,-.5352;1.7453,-3.8755,-1.0905;3.1465,2.0524,-.0702;3.1854,2.6694,-1.7242;2.585,3.6974,-.4094;-3.2193,.0149,1.4151;-3.9019,1.501,-.8142;-5.0999,.7254,.2475;-4.5323,-.1125,-1.2087; 0.6367248 0.4735533 0.3181858 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= 428 RedAO= T EigKep= 1.88D-06 NBF= 428 NBsUse= 427 1.00D-06 EigRej= 9.72D-07 NBFU= 427 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.87225755255 -1031.87225755 1 1.028554429799e+03 -4.701979054735e+03 1.502934327364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415176529 LenY= 1414979837 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 4.5600 271.89 0.0209 0.000 60 61 0.69541 -1031.70467946 2 Singlet-A 4.8572 255.26 0.0138 0.000 58 61 0.10812 60 62 0.69380 3 Singlet-A 5.2135 237.81 0.0007 0.000 58 61 -0.42146 58 62 0.17913 59 61 0.25078 59 62 0.45589 60 62 0.10259 4 Singlet-A 5.4055 229.37 0.0087 0.000 60 63 -0.35032 60 64 0.43665 60 65 0.37329 60 72 0.15205 5 Singlet-A 5.5412 223.75 0.0324 0.000 60 63 0.57729 60 64 0.22629 60 65 0.23199 60 66 0.19972 6 Singlet-A 5.6476 219.53 0.1136 0.000 58 61 0.18517 58 62 0.23368 59 61 0.57909 59 62 -0.23091 7 Singlet-A 5.7787 214.55 0.0055 0.000 60 64 -0.45182 60 65 0.50914 60 67 -0.12258 8 Singlet-A 6.0045 206.48 0.0516 0.000 57 61 0.64634 57 62 -0.13183 58 61 0.17801 58 62 0.11622 9 Singlet-A 6.0446 205.12 0.0309 0.000 58 62 -0.13351 60 63 -0.17448 60 65 -0.10077 60 66 0.61311 60 67 -0.12268 10 Singlet-A 6.1293 202.28 0.2120 0.000 57 61 0.15262 57 62 0.53458 58 61 -0.20228 58 62 0.17816 59 61 -0.10586 59 62 -0.26410 PT14015.900S 2024-09-17T04:49:30.000 -88.83455 -19.17492 -19.10737 -14.34436 -10.32904 -10.24007 -10.20016 -10.19828 -10.19258 -10.18977 -10.18009 -10.17965 -10.17947 -10.17713 -10.15681 -7.92061 -5.88458 -5.88095 -5.87426 -1.12024 -1.03159 -0.93780 -0.86867 -0.81056 -0.77235 -0.76171 -0.72477 -0.70852 -0.65864 -0.63593 -0.61127 -0.59047 -0.57630 -0.55611 -0.50606 -0.49967 -0.48939 -0.46761 -0.45906 -0.45489 -0.44465 -0.43447 -0.42922 -0.42211 -0.41196 -0.40062 -0.39564 -0.39077 -0.37671 -0.36978 -0.36241 -0.35506 -0.33949 -0.32116 -0.30529 -0.29978 -0.27082 -0.25991 -0.25219 -0.22408 -0.02586 -0.01952 0.00489 0.01142 0.01336 0.02085 0.02927 0.03154 0.03668 0.03917 0.04090 0.04809 0.05313 0.05701 0.06133 0.06758 0.07175 0.07570 0.07964 0.08347 0.08971 0.09165 0.09949 0.10210 0.10883 0.11170 0.11282 0.12118 0.12211 0.12662 0.12923 0.13253 0.13356 0.14304 0.14989 0.15367 0.16221 0.16498 0.16613 0.16893 0.17371 0.17984 0.18091 0.18319 0.19023 0.19546 0.19722 0.20152 0.20312 0.20616 0.20856 0.21202 0.21469 0.21876 0.22783 0.23010 0.23225 0.23451 0.23572 0.24181 0.24713 0.24949 0.25376 0.25989 0.26627 0.26868 0.27163 0.27547 0.28255 0.28548 0.28799 0.29247 0.29786 0.29836 0.30771 0.31807 0.32218 0.33274 0.34038 0.34480 0.34646 0.35458 0.35759 0.36439 0.36749 0.37832 0.38130 0.39150 0.39607 0.40893 0.41991 0.43164 0.44031 0.44609 0.45738 0.47038 0.48275 0.48531 0.49824 0.50517 0.50968 0.52548 0.53632 0.54160 0.55749 0.56429 0.56733 0.57622 0.58049 0.58584 0.59904 0.60543 0.61299 0.61984 0.62305 0.63735 0.64762 0.65336 0.66368 0.66635 0.67059 0.67871 0.68466 0.69233 0.69621 0.70473 0.71036 0.71425 0.71581 0.72949 0.73300 0.74662 0.75979 0.76283 0.77316 0.77959 0.79846 0.80294 0.81716 0.82703 0.83025 0.83503 0.84685 0.85281 0.86608 0.87038 0.87607 0.89073 0.90084 0.91448 0.92812 0.92906 0.94781 0.95369 0.98528 0.99658 1.00026 1.01504 1.02658 1.03447 1.05441 1.05724 1.06653 1.07657 1.09287 1.09812 1.11319 1.11808 1.13878 1.15430 1.16584 1.17431 1.19063 1.22846 1.23999 1.25006 1.27275 1.30258 1.30533 1.33027 1.33859 1.37111 1.40567 1.42167 1.42727 1.44966 1.46309 1.47487 1.48390 1.48458 1.50234 1.52466 1.53401 1.53983 1.56050 1.56412 1.57280 1.57509 1.57953 1.58984 1.59530 1.60502 1.61636 1.64110 1.64357 1.65069 1.65640 1.66896 1.69189 1.69771 1.70827 1.71638 1.72677 1.74138 1.75431 1.75599 1.77003 1.77804 1.78728 1.79862 1.80467 1.81260 1.82901 1.84122 1.86035 1.88136 1.89629 1.90402 1.91011 1.92332 1.93115 1.93621 1.94526 1.95855 1.97918 2.00212 2.02338 2.03201 2.04763 2.05740 2.05911 2.06307 2.07323 2.09892 2.10823 2.12763 2.13298 2.15011 2.18358 2.22837 2.23665 2.25678 2.29980 2.31752 2.33390 2.33606 2.35454 2.36084 2.39292 2.41294 2.42657 2.46262 2.47822 2.49398 2.51734 2.52686 2.54340 2.54959 2.55970 2.57281 2.58992 2.59281 2.60569 2.61657 2.62348 2.64703 2.67350 2.68522 2.68710 2.69229 2.70568 2.71775 2.73373 2.74965 2.75769 2.76806 2.77583 2.78976 2.79519 2.81222 2.82700 2.85085 2.85422 2.86483 2.87259 2.90113 2.90748 2.91674 2.92406 2.96695 2.97630 2.99107 3.03643 3.07045 3.08062 3.11907 3.13278 3.16609 3.18101 3.23071 3.28197 3.31066 3.32226 3.36368 3.36922 3.39709 3.40246 3.42550 3.54170 3.57410 3.60440 3.63268 3.68853 3.73687 3.76563 3.78601 3.79810 3.81687 3.82888 3.83819 3.87185 3.96331 4.03555 4.05740 4.09555 4.17372 4.17722 4.21118 4.30818 4.82152 4.84204 4.90529 5.09333 5.15088 5.23679 5.44481 5.74874 5.91307 8.00835 17.41036 17.50397 17.51130 23.58649 23.85350 23.85781 23.88663 23.92950 23.94238 23.96896 23.98923 24.06953 24.09101 24.18914 35.60936 49.95217 50.02626 189.19102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.315329 -0.096142 -0.356457 -0.301949 1.246878 -0.962736 -0.863930 0.047123 -0.001606 -0.433767 -0.360296 -0.070155 -0.674345 0.000621 -0.301618 0.230352 0.217544 0.152899 0.162798 0.224161 0.199704 0.160012 0.164096 0.146228 0.157988 0.162403 0.316506 0.179634 0.165515 0.173208 0.00000 0.2802 0.1840 2.2838 2.3082 -74.3505 -96.8406 -99.6647 -2.6677 -7.6740 -0.5688 15.9348 -6.5553 -9.3794 -2.6677 -7.6740 -0.5688 -74.7368 -30.4228 15.2913 0.7688 11.9307 13.8368 -5.9219 12.1580 -27.6319 5.1267 -2201.0692 -1871.3897 -482.3431 -76.4913 -48.4197 -2.0039 9.9721 -32.8010 -6.2607 -736.4916 -506.9734 -402.8913 19.2753 -24.6854 4.5660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Ethiofencarb CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1031.8722576 RMSD=7.034e-09 PG=C01 [X(C11H15N1O2S1)] 0 0.3284667615 2.1239159622 -0.3686088725 0 0.7731959722 -1.1550845833 -0.9990733783 0 1.8028910437 -1.0009896918 1.0416148499 0 2.9712985625 -0.7805628421 -0.9082078944 0 -1.3506719778 -0.1443366063 -0.5477720501 0 -0.9307401057 1.1050960197 -1.2688064866 0 -0.4865884041 -1.2334663563 -0.3999925547 0 -2.6275801516 -0.2563928545 0.0144382692 0 -0.8616646454 -2.3933069285 0.2635142284 0 -3.0214709582 -1.4093374646 0.6915107279 0 -0.4819965923 2.3393931437 1.2662805695 0 -2.1379513886 -2.4806962457 0.8166674139 0 -1.7432233448 3.1939627102 1.2447987109 0 1.862298966 -0.9666885551 -0.1755975557 0 4.2458290709 -0.4592335157 -0.2811804495 0 -0.4414321027 0.8669361176 -2.2152541114 0 -1.8011660942 1.7247049133 -1.4850016435 0 -3.3175427056 0.5744875511 -0.0847077247 0 -0.1538442601 -3.209543407 0.3442494105 0 -0.6792169033 1.3463188228 1.6770884146 0 0.290880327 2.7985204676 1.8881985742 0 -4.0159441164 -1.4704463718 1.1192442825 0 -2.4371256085 -3.3811903885 1.3409925381 0 -2.5183353025 2.7514396589 0.6145672707 0 -2.1502058526 3.2811582763 2.2582478115 0 -1.5333439219 4.2003757104 0.872457681 0 2.862395195 -0.6523816232 -1.903817356 0 4.2198418335 0.5242349164 0.1978106126 0 5.0166052877 -0.4600012256 -1.051242657 0 4.498776021 -1.2091498893 0.4703336538 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3285,2.1239,-.3686;.7732,-1.1551,-.9991;1.8029,-1.001,1.0416;2.9713,-.7806,-.9082;-1.3507,-.1443,-.5478;-.9307,1.1051,-1.2688;-.4866,-1.2335,-.4;-2.6276,-.2564,.0144;-.8617,-2.3933,.2635;-3.0215,-1.4093,.6915;-.482,2.3394,1.2663;-2.138,-2.4807,.8167;-1.7432,3.194,1.2448;1.8623,-.9667,-.1756;4.2458,-.4592,-.2812;-.4414,.8669,-2.2153;-1.8012,1.7247,-1.485;-3.3175,.5745,-.0847;-.1538,-3.2095,.3442;-.6792,1.3463,1.6771;.2909,2.7985,1.8882;-4.0159,-1.4704,1.1192;-2.4371,-3.3812,1.341;-2.5183,2.7514,.6146;-2.1502,3.2812,2.2582;-1.5333,4.2004,.8725;2.8624,-.6524,-1.9038;4.2198,.5242,.1978;5.0166,-.46,-1.0512;4.4988,-1.2091,.4703; oldchk=opt-b3lyp-pople.chk #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 Ethiofencarb CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 818 A 728 A 728 1049 818 60 60 1138.6475952985 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0301815377 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.368548 0.000000 3.731982 2.290944 0.000000 3.963802 2.231631 2.283763 0.000000 2.827822 2.395016 3.633864 4.383392 0.000000 1.853092 2.843338 4.152876 4.348752 1.502436 0.000000 3.455042 1.397175 2.715510 3.524257 1.398100 2.533966 0.000000 3.814552 3.660619 4.608535 5.698550 1.399690 2.525794 2.389617 0.000000 4.713947 2.408338 3.105454 4.320357 2.440324 3.819895 1.387859 2.783325 0.000000 4.982953 4.161997 4.854255 6.234400 2.434670 3.812660 2.765491 1.393865 2.411668 0.000000 1.837429 4.349565 4.053313 5.136903 3.195981 2.855088 3.942311 3.592874 4.852642 4.564238 0.000000 5.356356 3.678171 4.215492 5.654209 2.817815 4.320239 2.400592 2.414712 1.393744 1.394303 5.116405 0.000000 2.835487 5.502867 5.496711 6.531386 3.809416 3.367745 4.887392 3.768399 5.740875 4.809409 1.523628 5.704460 0.000000 3.455681 1.378314 1.219144 1.342103 3.337358 3.645335 2.374615 4.549687 3.106129 4.979862 4.301733 4.390764 5.685801 0.000000 4.693190 3.613691 2.830412 1.456312 5.611689 5.497218 4.796804 6.882753 5.488517 7.393408 5.707826 6.785590 7.179360 2.439236 0.000000 2.362804 2.653862 4.374166 4.008660 2.151717 1.091744 2.776491 3.318530 4.117047 4.504143 3.780325 4.824663 4.368258 3.581837 5.241162 0.000000 2.437425 3.893155 5.177106 5.420837 2.138846 1.090090 3.414108 2.618402 4.571432 4.006067 3.112492 4.805882 3.100627 4.730657 6.541019 1.765761 0.000000 3.971739 4.534493 5.474447 6.485664 2.144695 2.716701 3.373782 1.084546 3.867868 2.150752 3.602830 3.396772 3.332824 5.405020 7.636215 3.591207 2.362884 0.000000 5.402461 2.623875 3.031970 4.151519 3.409339 4.671363 2.137638 3.866425 1.083407 3.403618 5.634583 2.165890 6.658979 3.060306 5.226136 4.821976 5.514221 4.950948 0.000000 2.409349 3.940605 3.474844 4.953145 2.760962 2.966437 3.317629 3.021458 4.002034 3.748488 1.092637 4.185006 2.175494 3.904069 5.599189 3.928954 3.376501 3.265029 4.775810 0.000000 2.355777 4.919346 4.176022 5.273933 4.158011 3.785066 4.700765 4.621784 5.560848 5.487240 1.093123 5.909106 2.169773 4.572243 5.564242 4.594086 4.111960 4.675404 6.219195 1.759132 0.000000 5.831557 5.246197 5.838258 7.308082 3.411918 4.674900 3.849752 2.149902 3.396090 1.084282 5.198585 2.153837 5.190158 6.040209 8.440417 5.418429 4.679351 2.473665 4.305913 4.402170 6.112619 0.000000 6.393546 4.553858 4.871624 6.408839 3.901927 5.404351 3.383540 3.400056 2.149174 2.156731 6.045923 1.084118 6.612367 5.158965 7.472025 5.888655 5.870337 4.295945 2.497265 5.054953 6.777188 2.488530 0.000000 3.076476 5.357140 5.738998 6.702982 3.331665 2.962769 4.586589 3.069063 5.416291 4.191793 2.177427 5.249836 1.092619 5.799896 7.540869 3.984064 2.444730 2.422156 6.418505 2.546698 3.084809 4.507977 6.176038 0.000000 3.792546 6.231907 5.953483 7.263183 4.499669 4.320006 5.496881 4.216258 6.151330 5.021406 2.157277 5.939467 1.095590 6.329929 7.832528 5.362891 4.068942 3.765393 7.055357 2.499032 2.515706 5.230302 6.731313 1.765731 0.000000 3.052584 6.124027 6.181689 6.947829 4.574598 3.811679 5.678157 4.668655 6.655721 5.806561 2.173404 6.708605 1.093414 6.271153 7.512768 4.673120 3.429036 4.152902 7.555721 3.085872 2.514900 6.195356 7.649607 1.770913 1.773667 0.000000 4.060232 2.331529 3.149547 1.009717 4.454986 4.228456 3.716832 5.828923 4.647232 6.475229 5.494105 5.978899 6.776420 2.021318 2.141062 3.649739 5.251167 6.557896 4.548690 5.418552 5.735922 7.557756 6.786760 6.846935 7.610630 7.111925 0.000000 4.245305 4.016468 2.979927 2.117696 5.659815 5.386730 5.059384 6.894214 5.859870 7.511262 5.152059 7.059329 6.616780 2.814302 1.094220 5.260019 6.365966 7.542845 5.752536 5.183132 4.844226 8.523847 7.802207 7.108949 7.240410 6.860635 2.764765 0.000000 5.396412 4.300277 3.873071 2.075210 6.394947 6.153680 5.595312 7.720797 6.326161 8.279438 6.591066 7.665506 8.019884 3.312572 1.089538 5.736363 7.172384 8.453542 6.020044 6.568788 6.449089 9.344462 8.355492 8.358445 8.735684 8.265686 2.324761 1.778676 0.000000 5.404131 4.005250 2.763601 2.101726 6.032115 6.153047 5.060822 7.204203 5.493571 7.526162 6.167154 6.766308 7.677874 2.725257 1.091389 5.994011 7.219426 8.036434 5.065999 5.899007 5.981484 8.543408 7.320009 8.058965 8.220004 8.112407 2.936720 1.776709 1.773292 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1111,2.1166,.4267;-1.1883,-.9657,.8239;-1.8071,-.5514,-1.3426;-3.1919,-.0746,.4097;1.1579,-.4894,.7574;.9319,.8178,1.4627;.0979,-1.3384,.4253;2.4466,-.8992,.3962;.2926,-2.5484,-.2259;2.6632,-2.1069,-.2651;1.2042,2.1461,-1.05;1.585,-2.9342,-.577;2.6101,2.6733,-.7918;-2.0538,-.5146,-.1492;-4.2359,.5482,-.3922;.2532,.6955,2.309;1.8765,1.2089,1.8409;3.287,-.2587,.6409;-.5644,-3.1705,-.4545;1.2265,1.1383,-1.4717;.6725,2.7825,-1.7622;3.6713,-2.4007,-.5352;1.7453,-3.8755,-1.0905;3.1465,2.0524,-.0702;3.1854,2.6694,-1.7242;2.585,3.6974,-.4094;-3.2193,.0149,1.4151;-3.9019,1.501,-.8142;-5.0999,.7254,.2475;-4.5323,-.1125,-1.2087; 0.6367248 0.4735533 0.3181858 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= 728 RedAO= T EigKep= 1.03D-06 NBF= 728 NBsUse= 727 1.00D-06 EigRej= 6.68D-07 NBFU= 727 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= 814 814 814 814 814 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.87651190012 -1031.92133232203 -0.044820421901 -1031.92131013756 0.000022184467 -1031.92158485419 -0.000274716634 -1031.92160050367 -0.000015649481 -1031.92160406186 -0.000003558191 -1031.92160424291 -0.000000181041 -1031.92160426308 -0.000000020179 -1031.92160426485 -0.000000001765 -1031.92160426515 -0.000000000296 -1031.92160426522 -0.000000000073 -1031.92160427 11 1.028349166264e+03 -4.702032521524e+03 1.503143710974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414225169 LenY= 1413555227 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. PT11281.300S 2024-09-17T05:17:18.000 -88.83409 -19.17417 -19.10563 -14.34295 -10.32547 -10.23789 -10.19818 -10.19655 -10.19084 -10.18793 -10.17831 -10.17794 -10.17779 -10.17542 -10.15550 -7.91908 -5.88275 -5.87945 -5.87347 -1.11637 -1.02778 -0.93550 -0.86640 -0.80829 -0.77060 -0.75950 -0.72303 -0.70681 -0.65715 -0.63386 -0.60960 -0.58881 -0.57463 -0.55452 -0.50477 -0.49812 -0.48790 -0.46645 -0.45804 -0.45369 -0.44324 -0.43329 -0.42803 -0.42076 -0.41107 -0.39967 -0.39477 -0.38983 -0.37613 -0.36872 -0.36106 -0.35434 -0.33866 -0.32025 -0.30471 -0.29868 -0.27057 -0.25933 -0.25143 -0.22397 -0.02571 -0.01945 0.00359 0.00973 0.01222 0.01940 0.02950 0.02997 0.03599 0.03803 0.03968 0.04429 0.05159 0.05495 0.05949 0.06557 0.07004 0.07345 0.07680 0.08118 0.08768 0.08964 0.09658 0.10032 0.10597 0.10913 0.11020 0.11784 0.11924 0.12393 0.12645 0.12952 0.13131 0.13873 0.14684 0.15073 0.15811 0.16109 0.16275 0.16564 0.16955 0.17446 0.17661 0.17717 0.18613 0.19033 0.19197 0.19470 0.19770 0.19975 0.20258 0.20487 0.20769 0.21302 0.22006 0.22183 0.22409 0.22453 0.22786 0.23205 0.23914 0.24055 0.24306 0.25080 0.25564 0.25831 0.26215 0.26666 0.27091 0.27242 0.27387 0.27750 0.28169 0.28898 0.28960 0.29904 0.30251 0.31112 0.31205 0.31419 0.31834 0.32963 0.33467 0.33840 0.34470 0.34898 0.35123 0.35276 0.35466 0.36244 0.36736 0.37005 0.37469 0.37854 0.38578 0.39111 0.39299 0.40134 0.40281 0.41290 0.41979 0.42604 0.43425 0.43809 0.44213 0.44991 0.45718 0.46065 0.47128 0.47391 0.48029 0.48280 0.49279 0.49489 0.49605 0.50702 0.51561 0.51884 0.52195 0.53673 0.54029 0.54139 0.55196 0.55655 0.56017 0.56794 0.57095 0.57604 0.58050 0.58405 0.58687 0.59168 0.59757 0.60141 0.60672 0.60766 0.61362 0.61809 0.62363 0.62701 0.63054 0.63910 0.64529 0.64738 0.65803 0.66089 0.67064 0.67360 0.67932 0.68738 0.68921 0.69458 0.70293 0.70486 0.71031 0.71858 0.72037 0.72319 0.72988 0.73827 0.74668 0.74761 0.75204 0.75790 0.76146 0.77496 0.78948 0.79585 0.79991 0.80673 0.81236 0.82304 0.82709 0.83024 0.84049 0.84820 0.86200 0.86399 0.87184 0.87662 0.88137 0.89378 0.90346 0.90730 0.92005 0.93290 0.94107 0.94722 0.95961 0.96470 0.97060 0.98115 0.99310 0.99853 1.01765 1.01925 1.03071 1.03178 1.03869 1.04695 1.04941 1.06012 1.06744 1.07353 1.08410 1.09148 1.09524 1.09670 1.10094 1.10609 1.11315 1.11816 1.12724 1.13084 1.13993 1.14707 1.15255 1.15660 1.16170 1.16835 1.17679 1.18354 1.19007 1.19970 1.20175 1.21216 1.21857 1.22212 1.22971 1.23512 1.23917 1.24275 1.24643 1.25276 1.26334 1.26720 1.26885 1.27777 1.28022 1.28697 1.29188 1.29681 1.30312 1.31179 1.32233 1.33417 1.33589 1.34278 1.34530 1.35319 1.36337 1.37124 1.37612 1.38315 1.39090 1.39622 1.40508 1.40866 1.41838 1.42127 1.42772 1.43740 1.44267 1.45186 1.45575 1.46244 1.46676 1.47244 1.48597 1.49485 1.50163 1.51298 1.51493 1.53226 1.53618 1.53723 1.54966 1.55348 1.56585 1.57589 1.58352 1.58859 1.60247 1.61604 1.62015 1.64478 1.65103 1.67238 1.68635 1.69428 1.69996 1.71256 1.71563 1.73654 1.74111 1.76405 1.78184 1.79594 1.80686 1.82761 1.83963 1.84987 1.85962 1.86565 1.87402 1.89373 1.91126 1.92432 1.93579 1.94690 1.95002 1.95748 1.96771 1.97435 1.98116 1.98738 2.00801 2.02882 2.03726 2.05440 2.06716 2.07366 2.08081 2.09180 2.09944 2.10641 2.11739 2.13947 2.14415 2.15235 2.17274 2.20830 2.22375 2.22976 2.23329 2.25124 2.28223 2.28758 2.30443 2.31827 2.32080 2.33038 2.37579 2.38142 2.40515 2.41438 2.42479 2.44254 2.45362 2.46777 2.47101 2.48814 2.50257 2.52707 2.54397 2.56999 2.57407 2.59841 2.64757 2.66948 2.67920 2.70957 2.71919 2.73295 2.74979 2.76328 2.77605 2.78234 2.79019 2.80480 2.81968 2.82202 2.83967 2.85839 2.87048 2.87473 2.88575 2.89316 2.89715 2.90352 2.91604 2.93018 2.93253 2.95384 2.96167 2.96658 2.98028 2.98715 2.99099 3.01185 3.02041 3.03630 3.05321 3.06077 3.07598 3.08186 3.09363 3.09665 3.11223 3.14083 3.14819 3.15419 3.16330 3.17957 3.18618 3.19088 3.20275 3.22746 3.24581 3.25580 3.25884 3.26919 3.27757 3.28494 3.29099 3.30061 3.31089 3.31880 3.32169 3.33296 3.33869 3.34997 3.35659 3.37811 3.37994 3.39334 3.40969 3.41087 3.41883 3.43468 3.45583 3.45761 3.47099 3.48401 3.49050 3.51641 3.54608 3.55430 3.56840 3.57446 3.58873 3.59191 3.61051 3.61736 3.62700 3.65232 3.65543 3.66490 3.68839 3.70474 3.71651 3.72272 3.74363 3.77709 3.78077 3.78382 3.80361 3.80903 3.82526 3.83517 3.85821 3.86675 3.88767 3.91651 3.93819 3.94447 3.97579 3.98789 4.02648 4.03025 4.08307 4.09415 4.10342 4.11055 4.12556 4.15800 4.16933 4.18065 4.19589 4.21397 4.22554 4.23899 4.25817 4.28242 4.28940 4.30139 4.30939 4.31690 4.31982 4.33189 4.33749 4.34459 4.34736 4.36733 4.38221 4.39356 4.40046 4.41058 4.42267 4.43322 4.43815 4.45611 4.46744 4.48470 4.49564 4.50950 4.51260 4.52881 4.54772 4.56893 4.58252 4.58594 4.59966 4.62025 4.62455 4.65679 4.66135 4.67402 4.68014 4.70211 4.71765 4.73139 4.76581 4.78312 4.80628 4.81814 4.83303 4.89542 4.90192 4.92304 4.94712 4.96794 4.98388 5.02878 5.10214 5.11948 5.13220 5.18264 5.22155 5.24634 5.28932 5.30640 5.34432 5.37044 5.41065 5.43755 5.49481 5.49510 5.52945 5.55539 5.57663 5.59369 5.62744 5.66813 5.72588 5.76514 5.77322 5.77700 5.78761 5.78891 5.80391 5.83479 5.86440 5.91416 5.93991 5.95884 6.00102 6.07823 6.13827 6.18575 6.25536 6.29163 6.41533 6.63463 6.65689 6.78658 6.99373 7.09706 7.10364 7.14011 7.15659 7.17168 7.18477 7.19296 7.23668 7.26983 7.29132 7.30742 7.31270 7.32364 7.33904 7.34619 7.36552 7.37113 7.37827 7.40855 7.42343 7.43725 7.46534 7.48169 7.51159 7.54196 7.59160 7.61390 7.64972 7.65693 7.68558 7.74091 7.78003 7.85023 7.86685 7.87361 7.90800 7.95152 7.95242 7.95817 7.97479 7.98503 8.04428 8.05455 8.08203 8.14044 8.17953 8.21987 8.23307 8.29804 8.31280 8.33184 8.37611 8.47385 8.49209 8.51013 8.76467 9.38700 10.37541 10.61320 10.78644 11.19109 11.33781 14.41742 14.45397 14.47306 14.48966 14.62483 14.69757 14.84840 14.98235 15.13367 15.19037 17.58732 17.93983 17.95359 24.05349 24.17142 24.36280 24.39312 24.45340 24.96097 24.99775 25.22170 25.37485 25.41884 25.79637 36.16043 50.25075 50.50083 189.47292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.379301 -0.731125 -0.755530 -0.829474 1.385061 -0.307410 -0.148130 -0.401412 -0.129525 -0.627684 -0.236147 0.070080 -0.475128 1.128379 -0.091129 0.183032 0.145771 0.147723 0.155817 0.201029 0.162166 0.152870 0.154003 0.172791 0.157209 0.161195 0.256849 0.165966 0.153452 0.158602 -0.00000 0.2205 0.2029 2.3593 2.3783 -74.6637 -96.7507 -99.2607 -2.4520 -7.7807 -0.7193 15.5613 -6.5257 -9.0356 -2.4520 -7.7807 -0.7193 -74.5894 -29.3155 15.3969 0.3249 11.6657 14.4486 -5.9151 11.8625 -26.8059 4.9876 -2209.7568 -1872.0772 -480.6456 -71.8385 -50.2213 -0.2490 8.6982 -32.5867 -6.6218 -737.0066 -506.9859 -402.0792 18.6997 -24.2757 5.0176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Ethiofencarb CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1031.9216043 RMSD=7.181e-09 Dipole=-0.2085681,0.1419046,-0.9010427 Quadrupole=9.3332949,-4.9588849,-4.37441,-1.5420439,-8.0965255,2.2321848 PG=C01 [X(C11H15N1O2S1)] 0 0.3284667615 2.1239159622 -0.3686088725 0 0.7731959722 -1.1550845833 -0.9990733783 0 1.8028910437 -1.0009896918 1.0416148499 0 2.9712985625 -0.7805628421 -0.9082078944 0 -1.3506719778 -0.1443366063 -0.5477720501 0 -0.9307401057 1.1050960197 -1.2688064866 0 -0.4865884041 -1.2334663563 -0.3999925547 0 -2.6275801516 -0.2563928545 0.0144382692 0 -0.8616646454 -2.3933069285 0.2635142284 0 -3.0214709582 -1.4093374646 0.6915107279 0 -0.4819965923 2.3393931437 1.2662805695 0 -2.1379513886 -2.4806962457 0.8166674139 0 -1.7432233448 3.1939627102 1.2447987109 0 1.862298966 -0.9666885551 -0.1755975557 0 4.2458290709 -0.4592335157 -0.2811804495 0 -0.4414321027 0.8669361176 -2.2152541114 0 -1.8011660942 1.7247049133 -1.4850016435 0 -3.3175427056 0.5744875511 -0.0847077247 0 -0.1538442601 -3.209543407 0.3442494105 0 -0.6792169033 1.3463188228 1.6770884146 0 0.290880327 2.7985204676 1.8881985742 0 -4.0159441164 -1.4704463718 1.1192442825 0 -2.4371256085 -3.3811903885 1.3409925381 0 -2.5183353025 2.7514396589 0.6145672707 0 -2.1502058526 3.2811582763 2.2582478115 0 -1.5333439219 4.2003757104 0.872457681 0 2.862395195 -0.6523816232 -1.903817356 0 4.2198418335 0.5242349164 0.1978106126 0 5.0166052877 -0.4600012256 -1.051242657 0 4.498776021 -1.2091498893 0.4703336538