Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Sulfoxaflor CONF13 gas EM64L-G16RevC.01 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 71 71 464 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H10F3N3OS)] C1[X(C10H10F3N3OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 267.18670959999986 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.898,-.4563,-.4384;4.2902,-1.013,-.7699;4.0936,1.1314,-.6903;4.3958,.0086,1.1219;-4.2253,-.8942,-.031;-2.6566,.9787,-1.0017;1.8353,-1.3834,.1699;-3.1096,2.9835,.3836;-1.7728,-.8351,.9637;-.3491,-.5194,.6319;-2.3038,-.151,2.2203;-2.2959,-1.4434,-1.7836;.1473,.7789,.5633;.5502,-1.5585,.4131;1.4915,.9719,.299;2.2929,-.1467,.1204;3.7846,-.0104,-.0672;-2.9309,2.0253,-.2421;-1.8886,-1.9183,1.0762;-2.26,.9343,2.1613;-3.3331,-.4399,2.4204;-1.6923,-.4678,3.0642;-2.3701,-2.4921,-1.5058;-2.9486,-1.2368,-2.6298;-1.2734,-1.1699,-2.0265;-.4919,1.6374,.726;.2112,-2.59,.4533;1.8971,1.9718,.2418; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524845/Gau-3521189.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524845/" chk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/gas/CONF13/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Sulfoxaflor CONF13 gas 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 4 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 5 6 9 12 17 17 17 18 14 16 18 10 11 19 13 14 20 21 22 23 24 25 15 26 27 16 28 17 1.4558 1.5604 1.8372 1.7738 1.3246 1.337 1.3371 1.3219 1.3195 1.3195 1.1583 1.4955 1.5262 1.0952 1.3916 1.3916 1.0877 1.0877 1.0892 1.0874 1.0884 1.086 1.3835 1.0825 1.0865 1.3876 1.0806 1.5097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 1 14 1 1 1 10 10 11 9 9 13 9 9 9 20 20 21 1 1 1 23 23 24 10 10 15 7 7 10 13 13 16 7 7 15 2 2 2 3 3 4 1 1 1 1 1 1 6 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 12 9 12 12 18 16 10 11 19 11 19 19 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 10 27 27 16 28 28 15 17 17 3 4 16 4 16 16 121.2432 106.4281 110.7505 111.7375 100.6893 104.8411 119.2468 117.9727 111.7271 108.8338 102.5621 114.7894 109.4108 108.7825 123.1921 119.5025 117.2812 112.8666 111.2036 108.1889 108.2487 108.0383 108.1477 108.6482 106.2851 110.4289 109.9246 111.364 110.0534 119.0876 121.4549 119.4517 124.0053 115.8943 120.0931 118.2449 120.2644 121.4896 123.3946 115.5928 120.9225 108.1196 107.9469 112.0068 107.2565 111.3056 110.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 6 6 18 18 8 8 3 3 -1 -2 176.9581 estimate D2E/DX2|estimate D2E/DX2 177.0015 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 9 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 16 16 14 14 1 1 11 11 19 19 1 1 1 10 10 10 19 19 19 9 9 14 14 9 9 13 13 10 10 26 26 13 13 28 28 7 7 7 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 10 11 19 10 11 19 10 11 19 23 24 25 23 24 25 23 24 25 10 27 15 17 13 14 13 14 13 14 20 21 22 20 21 22 20 21 22 15 26 15 26 7 27 7 27 16 28 16 28 7 17 7 17 2 3 4 2 3 4 60.6866 -66.039 -176.8862 175.9388 -56.2687 58.8529 -49.658 78.1345 -166.7439 58.5352 -173.6723 -58.5507 -52.6882 65.5597 -175.0986 177.8204 -63.9316 55.41 61.7217 179.9697 -60.6887 -0.5801 -179.5919 -0.5723 175.9982 74.0113 -107.8268 -50.5179 127.644 -173.1177 5.0442 -66.4897 55.3899 174.018 59.5505 -178.5699 -59.9418 -177.5118 -55.6322 62.996 177.5524 -1.5656 -0.6476 -179.7657 -177.0852 1.8874 1.1842 -179.8433 -0.3755 -179.9821 178.7605 -0.8461 1.0442 -175.3501 -179.3543 4.2514 30.7066 151.8828 -89.363 -152.6309 -31.4547 87.2994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 482 A 464 A 742 482 1515.2785331773 28 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= 464 RedAO= T EigKep= 1.27D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 Berny optimization. local minimum Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00288 0.00402 0.00437 0.00827 0.01625 0.01792 0.01947 0.02179 0.02267 0.02285 0.02302 0.02401 0.02639 0.04167 0.04870 0.05486 0.05858 0.05952 0.06175 0.06556 0.06593 0.07428 0.07834 0.08067 0.10524 0.10697 0.11563 0.12973 0.15237 0.15943 0.15987 0.15998 0.16010 0.16019 0.16023 0.16071 0.16130 0.17642 0.18912 0.19562 0.22130 0.22347 0.23452 0.23751 0.24618 0.24983 0.25212 0.26851 0.27568 0.28409 0.29747 0.29928 0.32191 0.34210 0.34406 0.34976 0.35000 0.35072 0.35118 0.35193 0.35289 0.35432 0.35938 0.36123 0.43468 0.45783 0.47107 0.48669 0.53274 0.54858 0.58199 0.59068 0.59559 0.60663 0.63585 0.88629 1.28667 -9.57355769e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.78083 2.99240 3.56453 3.39254 2.54688 2.55575 2.54488 2.50712 2.51181 2.51733 2.19814 2.83656 2.89405 2.06734 2.64034 2.64812 2.05860 2.06025 2.06404 2.05782 2.05820 2.05556 2.62821 2.04680 2.05559 2.63005 2.04322 2.87039 2.11843 1.85748 1.93140 1.95216 1.75201 1.83233 2.08224 2.04814 1.93295 1.88583 1.76216 2.03043 1.91972 1.91351 2.14507 2.08702 2.05108 1.95941 1.92836 1.88704 1.89443 1.89505 1.89845 1.87491 1.84266 1.90632 1.93703 1.96078 1.93702 2.07783 2.11525 2.09005 2.16444 2.02251 2.09622 2.06153 2.11338 2.10826 2.16333 2.00092 2.11893 1.87373 1.87726 1.94335 1.87427 1.94573 1.94581 3.07995 3.08535 1.16440 -1.05164 -2.98716 3.09828 -0.94229 1.06541 -0.83442 1.40819 -2.86729 1.04982 -2.99075 -0.98305 -0.87094 1.19723 -3.00203 -3.12950 -1.06133 1.02260 1.12646 -3.08855 -1.00463 0.00249 -3.13313 0.00454 -3.13538 1.35137 -1.78303 -0.81048 2.33830 -2.99888 0.14989 -1.18164 0.93580 3.01151 1.00431 3.12175 -1.08572 -3.08733 -0.96989 1.10582 -3.12916 0.00048 0.00538 3.13503 3.12738 -0.02042 -0.00741 3.12798 0.00084 3.13659 -3.12898 0.00677 -0.00619 3.13362 3.14122 -0.00215 1.05569 -3.13539 -1.04094 -2.08427 0.00783 2.10228 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00007 0.00012 -0.00000 -0.00009 -0.00000 -0.00001 0.00007 0.00005 -0.00002 -0.00001 -0.00002 -0.00003 -0.00000 0.00006 -0.00005 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00006 0.00000 -0.00000 0.00001 0.00002 0.00007 0.00009 0.00004 0.00001 -0.00013 -0.00004 0.00002 -0.00015 0.00003 -0.00012 -0.00004 0.00008 0.00007 0.00001 0.00001 -0.00005 0.00006 -0.00001 0.00004 0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00016 -0.00015 -0.00001 -0.00002 0.00011 -0.00003 -0.00006 0.00001 0.00024 0.00025 -0.00110 -0.00111 -0.00107 0.00022 0.00019 0.00022 0.00027 0.00024 0.00027 0.00018 0.00015 0.00018 -0.00114 -0.00118 -0.00118 -0.00123 -0.00127 -0.00127 -0.00107 -0.00112 -0.00111 0.00003 0.00002 -0.00009 -0.00006 0.00016 0.00023 0.00027 0.00033 0.00020 0.00026 0.00036 0.00034 0.00035 0.00021 0.00020 0.00021 0.00029 0.00027 0.00028 0.00001 -0.00000 -0.00005 -0.00007 -0.00003 -0.00002 0.00003 0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00007 0.00004 0.00010 0.00007 -0.00061 -0.00060 -0.00067 -0.00058 -0.00057 -0.00064 -0.00004 0.00003 0.00014 -0.00006 -0.00001 0.00000 0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00002 -0.00006 0.00001 -0.00004 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00005 0.00007 0.00001 -0.00007 -0.00002 -0.00005 -0.00007 -0.00003 0.00001 0.00006 0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00005 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00006 0.00004 -0.00001 -0.00004 0.00004 0.00001 -0.00003 -0.00003 0.00003 0.00006 -0.00004 -0.00057 -0.00041 0.00015 0.00025 0.00021 -0.00005 -0.00012 -0.00009 -0.00014 -0.00021 -0.00018 -0.00007 -0.00014 -0.00010 -0.00011 -0.00014 -0.00014 -0.00012 -0.00015 -0.00016 -0.00010 -0.00013 -0.00013 -0.00000 -0.00010 0.00000 -0.00000 -0.00003 -0.00002 0.00010 0.00010 -0.00006 -0.00005 -0.00000 -0.00003 -0.00003 -0.00012 -0.00014 -0.00014 0.00003 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00004 -0.00001 0.00009 -0.00001 0.00009 -0.00001 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00006 -0.00003 0.00001 0.00005 -0.00005 0.00010 0.00027 -0.00007 -0.00010 0.00000 0.00004 0.00008 0.00001 0.00001 -0.00000 -0.00004 -0.00009 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00011 0.00006 0.00004 0.00002 -0.00018 0.00003 0.00004 -0.00022 0.00001 -0.00016 -0.00011 0.00004 0.00008 0.00007 0.00007 -0.00006 0.00008 -0.00002 0.00003 -0.00001 0.00006 -0.00004 -0.00002 -0.00002 0.00007 -0.00004 0.00007 -0.00008 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00012 -0.00010 -0.00000 -0.00004 0.00009 -0.00000 -0.00001 -0.00004 -0.00033 -0.00017 -0.00095 -0.00086 -0.00086 0.00017 0.00007 0.00013 0.00013 0.00003 0.00009 0.00011 0.00001 0.00007 -0.00125 -0.00132 -0.00132 -0.00135 -0.00142 -0.00142 -0.00117 -0.00125 -0.00125 0.00003 -0.00008 -0.00008 -0.00006 0.00013 0.00020 0.00036 0.00043 0.00014 0.00021 0.00035 0.00031 0.00032 0.00010 0.00006 0.00007 0.00032 0.00028 0.00030 0.00003 -0.00004 -0.00004 -0.00011 -0.00004 0.00007 0.00003 0.00014 -0.00001 -0.00005 0.00006 0.00002 0.00007 0.00005 0.00012 0.00009 -0.00063 -0.00058 -0.00061 -0.00061 -0.00056 -0.00059 2.78078 2.99250 3.56480 3.39247 2.54678 2.55575 2.54491 2.50720 2.51181 2.51734 2.19814 2.83652 2.89396 2.06734 2.64036 2.64813 2.05862 2.06026 2.06406 2.05783 2.05822 2.05555 2.62820 2.04680 2.05560 2.63008 2.04322 2.87050 2.11849 1.85752 1.93142 1.95198 1.75204 1.83237 2.08202 2.04815 1.93278 1.88571 1.76221 2.03051 1.91980 1.91358 2.14500 2.08710 2.05106 1.95945 1.92836 1.88710 1.89439 1.89503 1.89843 1.87498 1.84262 1.90638 1.93695 1.96078 1.93701 2.07784 2.11521 2.09008 2.16445 2.02251 2.09621 2.06154 2.11337 2.10826 2.16331 2.00105 2.11883 1.87373 1.87721 1.94344 1.87427 1.94573 1.94577 3.07962 3.08518 1.16345 -1.05251 -2.98801 3.09845 -0.94222 1.06555 -0.83429 1.40822 -2.86720 1.04993 -2.99074 -0.98298 -0.87219 1.19591 -3.00335 -3.13085 -1.06275 1.02118 1.12529 -3.08980 -1.00587 0.00252 -3.13321 0.00446 -3.13544 1.35150 -1.78283 -0.81012 2.33873 -2.99875 0.15010 -1.18129 0.93611 3.01183 1.00441 3.12180 -1.08565 -3.08701 -0.96961 1.10612 -3.12913 0.00044 0.00535 3.13492 3.12734 -0.02035 -0.00738 3.12811 0.00083 3.13654 -3.12891 0.00679 -0.00612 3.13367 3.14134 -0.00206 1.05506 -3.13597 -1.04155 -2.08488 0.00727 2.10169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.001674 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.681558e-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 1 1 1 1 2 3 4 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 5 6 9 12 17 17 17 18 14 16 18 10 11 19 13 14 20 21 22 23 24 25 15 26 27 16 28 17 1.4716 1.5835 1.8863 1.7953 1.3477 1.3524 1.3467 1.3267 1.3292 1.3321 1.1632 1.501 1.5315 1.094 1.3972 1.4013 1.0894 1.0902 1.0922 1.089 1.0892 1.0878 1.3908 1.0831 1.0878 1.3918 1.0812 1.5189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 1 14 1 1 1 10 10 11 9 9 13 9 9 9 20 20 21 1 1 1 23 23 24 10 10 15 7 7 10 13 13 16 7 7 15 2 2 2 3 3 4 1 1 1 1 1 1 6 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 12 9 12 12 18 16 10 11 19 11 19 19 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 10 27 27 16 28 28 15 17 17 3 4 16 4 16 16 121.3772 106.4258 110.6608 111.8506 100.3825 104.9849 119.3038 117.3496 110.7497 108.0498 100.9645 116.3351 109.992 109.6359 122.9032 119.5775 117.5181 112.2661 110.4872 108.1196 108.5428 108.5786 108.7729 107.4244 105.5765 109.2238 110.9835 112.3447 110.9832 119.0506 121.1949 119.7509 124.0133 115.8813 120.1044 118.117 121.0877 120.7944 123.9496 114.6444 121.4059 107.3571 107.5589 111.3459 107.3877 111.4823 111.4864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 6 18 8 3 -1 176.468 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 5 9 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 16 16 14 14 1 1 11 11 19 19 1 1 1 10 10 10 19 19 19 9 9 14 14 9 9 13 13 10 10 26 26 13 13 28 28 7 7 7 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 18 18 18 10 11 19 10 11 19 10 11 19 23 24 25 23 24 25 23 24 25 10 27 15 17 13 14 13 14 13 14 20 21 22 20 21 22 20 21 22 15 26 15 26 7 27 7 27 16 28 16 28 7 17 7 17 2 3 4 2 3 66.7153 -60.2547 -171.1515 177.5183 -53.9895 61.0437 -47.809 80.6833 -164.2835 60.1501 -171.3576 -56.3245 -49.9012 68.5963 -172.0035 -179.3071 -60.8096 58.5906 64.5414 -176.9611 -57.5609 0.1428 -179.5152 0.2602 -179.644 77.4279 -102.1604 -46.4372 133.9746 -171.8234 8.5883 -67.7029 53.6171 172.5468 57.5428 178.8629 -62.2075 -176.8909 -55.5708 63.3588 -179.2877 0.0277 0.3085 179.6239 179.1857 -1.1699 -0.4245 179.2199 0.0483 179.7135 -179.2772 0.3881 -0.3549 179.543 179.9788 -0.1233 60.4868 -179.6444 -59.6412 -119.42 0.4487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0334775689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.18670959999986 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1.37823 1.38487 1.39507 1.39999 1.41380 1.42254 1.42978 1.43425 1.44764 1.45654 1.46187 1.46476 1.47397 1.48247 1.49071 1.50092 1.51392 1.52174 1.52727 1.53444 1.54706 1.54996 1.55791 1.56511 1.59074 1.59741 1.60430 1.62094 1.63795 1.65723 1.66948 1.67082 1.68892 1.70836 1.71392 1.72377 1.74453 1.75627 1.76146 1.77101 1.78942 1.79862 1.81670 1.83824 1.85700 1.86259 1.90615 1.91229 1.92804 1.93654 1.94604 1.97148 1.97895 1.98674 1.99268 2.00783 2.03553 2.05879 2.06710 2.07873 2.09103 2.11274 2.12176 2.13551 2.13905 2.15434 2.16188 2.17570 2.17686 2.19587 2.20299 2.25580 2.28198 2.30066 2.34144 2.37499 2.38993 2.39452 2.43000 2.43134 2.43596 2.48168 2.49241 2.50452 2.50959 2.54606 2.55316 2.55922 2.57622 2.59701 2.59891 2.63148 2.64813 2.66001 2.70547 2.71477 2.72996 2.74816 2.75885 2.79255 2.80621 2.81305 2.82993 2.83358 2.85166 2.85554 2.86607 2.88309 2.90599 2.92282 2.93245 2.93795 2.94657 2.96339 2.97422 2.98569 2.99219 3.02204 3.02811 3.04794 3.05840 3.06907 3.17192 3.20177 3.20731 3.24482 3.30532 3.34671 3.39812 3.41728 3.48412 3.50773 3.55897 3.57445 3.63426 3.69338 3.70249 3.70416 3.72269 3.73256 3.74137 3.75492 3.76747 3.77082 3.78656 3.79040 3.85964 3.90746 3.93069 3.94792 3.96076 3.97613 4.01203 4.03096 4.07226 4.09340 4.11252 4.13760 4.20212 4.22166 4.27649 4.38706 4.46439 4.57406 4.70311 4.71614 4.92121 4.94888 5.05690 5.07303 5.21235 5.22596 6.32104 6.33965 6.34398 6.36466 6.38285 6.39576 6.46002 6.75331 6.78182 8.16008 17.37084 17.38420 17.51060 23.52544 23.66995 23.79084 23.88482 23.90128 23.95490 23.98954 24.05199 24.12189 24.38290 35.55621 35.66237 35.92016 49.87833 66.73836 66.74914 66.80753 189.30921 1-A. 0.5267 -4.8668 0.6458 4.9376 -147.8236 -118.9331 -105.7036 20.2680 -0.2612 3.9844 -23.6702 5.2203 18.4499 20.2680 -0.2612 3.9844 112.5293 -66.4753 -3.0911 56.5091 -30.1807 -7.5365 1.7147 -13.3675 -5.2795 -11.3257 -6063.9561 -1244.4229 -647.8828 135.6054 4.9257 262.2576 8.0090 -24.5107 20.2391 -1256.8377 -977.9885 -286.1772 34.0568 10.9746 33.4419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8779,-.4929,-.469;4.015,-.4702,-1.4115;4.1339,1.3288,-.1938;4.5243,-.617,.6966;-4.2437,-.8934,-.0953;-2.5801,.9251,-1.1079;1.8266,-1.3611,.1825;-2.8348,3.0127,.2211;-1.7933,-.8257,1.038;-.3573,-.505,.741;-2.4157,-.107,2.2386;-2.2313,-1.5684,-1.7528;.1381,.8011,.7106;.5422,-1.545,.4711;1.4806,1.0075,.4118;2.2739,-.1066,.1539;3.7467,.0329,-.1903;-2.7564,2.0172,-.3755;-1.9195,-1.9065,1.1506;-2.3619,.977,2.1441;-3.4612,-.3934,2.3548;-1.8676,-.4058,3.1349;-2.3923,-2.5957,-1.4293;-2.8158,-1.344,-2.6441;-1.1786,-1.3448,-1.9108;-.5061,1.6501,.9041;.2045,-2.5787,.496;1.8975,2.0044,.3748; 0.000000 6.957008 0.000000 7.249737 2.175568 0.000000 7.494375 2.173737 2.175144 0.000000 1.471553 8.373574 8.667813 8.807979 0.000000 1.583510 6.747876 6.787919 7.490406 2.664494 0.000000 4.828044 2.850171 3.563789 2.845275 6.094594 5.129371 0.000000 3.573118 7.855911 7.181258 8.219295 4.164381 2.487786 6.392198 0.000000 1.886269 6.313653 6.425756 6.330220 2.700609 2.879047 3.757936 4.060190 0.000000 2.795956 4.873516 4.940356 4.883066 3.994257 3.225524 2.411291 4.333830 1.501043 0.000000 2.773719 7.403256 7.132639 7.127456 3.067079 3.505826 4.878247 3.738719 1.531464 2.576451 0.000000 1.795253 6.351291 7.165194 7.248672 2.693074 2.599056 4.500561 5.024629 2.920978 3.295750 4.254543 0.000000 3.487372 4.598901 4.130722 4.609780 4.766595 3.272692 2.793800 3.737452 2.546349 1.397210 3.111430 4.158989 0.000000 3.699699 4.093845 4.647670 4.094977 4.863164 4.282934 1.329192 5.677991 2.508659 1.401326 3.733773 3.555160 2.392731 0.000000 4.692878 3.454073 2.740398 3.461755 6.052908 4.336522 2.404640 4.762385 3.804075 2.402850 4.445248 5.009892 1.390790 2.720147 0.000000 5.203618 2.369375 2.375062 2.370497 6.569597 5.120311 1.332114 5.986120 4.223807 2.725158 5.132051 5.105802 2.386575 2.273368 1.391761 0.000000 6.651262 1.347750 1.352447 1.346692 8.044472 6.454960 2.401912 7.236359 5.739129 4.242596 6.625264 6.383019 3.797912 3.632661 2.539172 1.518943 0.000000 2.514787 7.287725 6.926899 7.816366 3.280559 1.326711 5.720790 1.163205 3.317741 3.655559 3.385479 3.876761 3.322034 4.928155 4.426185 5.485808 6.801572 0.000000 2.353678 6.621634 6.994182 6.587251 2.824953 3.681713 3.907474 5.089222 1.093989 2.138409 2.160603 2.939648 3.429112 2.579284 4.538524 4.670962 6.137273 4.292412 0.000000 3.042209 7.443166 6.912632 7.214909 3.471914 3.259693 5.182455 2.840022 2.190064 2.860622 1.089365 4.656398 2.887143 4.194409 4.215053 5.159992 6.607237 2.754277 3.081744 0.000000 2.885130 8.371598 8.194274 8.158855 2.620162 3.808505 5.797927 4.067709 2.168583 3.500125 1.090237 4.445875 4.133384 4.571834 5.491722 6.149567 7.655913 3.709750 2.473100 1.769384 0.000000 3.743799 7.434959 7.078626 6.844417 4.039472 4.503291 4.824583 4.594712 2.139818 2.832252 1.092244 5.037223 3.369960 3.768391 4.541284 5.111549 6.539885 4.356984 2.488409 1.771412 1.774278 0.000000 2.362109 6.750661 7.714851 7.501614 2.846924 3.540368 4.682013 5.862859 3.095033 3.636285 4.432573 1.088954 4.745560 3.650639 5.601040 5.520434 6.792098 4.745689 2.711928 5.053117 4.506891 5.089481 0.000000 2.336512 6.995855 7.838707 8.097240 2.956068 2.750343 5.435184 5.214454 3.856390 4.266939 5.052803 1.089154 4.957897 4.584882 5.772922 5.938378 7.140275 4.055606 3.939465 5.340393 5.129241 5.930907 1.794858 0.000000 2.385811 5.290324 6.190195 6.312802 3.590915 2.785894 3.662435 5.125977 3.056610 2.900348 4.503363 1.087754 3.634625 2.945369 4.242516 4.209007 5.396043 4.018638 3.199551 4.820089 4.930621 5.178396 1.808225 1.793866 0.000000 3.478962 5.504347 4.778930 5.521540 4.630064 2.979129 3.876804 2.783176 2.793621 2.166339 2.917959 4.516041 1.083120 3.390472 2.145340 3.373041 4.679694 2.614521 3.835117 2.331210 3.874628 3.325150 5.198974 5.185483 4.164812 0.000000 3.844803 4.754436 5.584337 4.748642 4.793321 4.754237 2.052379 6.369969 2.712527 2.162429 4.001399 3.465699 3.387319 1.087773 3.807403 3.242030 4.454151 5.536091 2.322010 4.684566 4.654843 3.997344 3.232718 4.528405 3.037839 4.307484 0.000000 5.454609 3.714523 2.404359 3.724884 6.806784 4.838625 3.371705 4.841029 4.698007 3.393392 5.151239 5.859947 2.157839 3.800570 1.081224 2.155654 2.761404 4.713979 5.519701 4.725324 6.195605 5.253895 6.543543 6.522318 5.089551 2.486607 4.887328 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7717,-.57,-.4261;4.1259,-.5999,-1.3328;4.2121,1.3757,-.4256;4.624,-.3921,.7729;-4.1341,-.924,.0027;-2.4897,.7286,-1.2874;1.9403,-1.2502,.377;-2.7819,3.0015,-.3191;-1.692,-.6356,1.1192;-.2588,-.3466,.7793;-2.3319,.2606,2.1835;-2.1022,-1.8314,-1.5141;.2184,.9441,.5374;.6568,-1.4034,.6869;1.5598,1.1186,.2141;2.3702,-.0109,.1452;3.843,.0923,-.2115;-2.6858,1.9231,-.7444;-1.8039,-1.6852,1.4068;-2.2926,1.3152,1.913;-3.374,-.0183,2.341;-1.7854,.1207,3.1187;-2.2508,-2.7941,-1.0274;-2.6841,-1.7646,-2.4323;-1.0517,-1.6211,-1.7024;-.4387,1.8037,.5868;.3333,-2.4239,.8793;1.963,2.1021,.016; 0.7956348 0.1922886 0.1811154 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= 479 478 479 479 479 MxSgAt= 28 MxSgA2= 28. 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= 464 RedAO= T EigKep= 1.45D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 477 477 477 477 477 MxSgAt= 28 MxSgA2= 28. 1 2.07236644e-01 -1.91473179e+00 2.54066736e-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 16 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003738291 -0.005466324 -0.003191471 0.006842155 -0.009574319 -0.007929552 0.003440135 0.013047942 -0.006759908 0.008298176 0.000342880 0.013951974 -0.015242808 -0.004943932 0.004456988 0.002303329 0.009261760 -0.007092343 0.007307127 -0.009657958 -0.001155993 -0.001004606 0.008387399 0.005112049 0.003601800 -0.003794191 0.006529270 -0.001067226 0.000054209 0.000659631 -0.002026753 0.002093431 0.004555694 0.003043442 -0.005603998 -0.008102460 -0.002742561 0.005114484 0.001690459 -0.006167832 -0.006191795 0.000844450 0.001122860 0.006067736 -0.000064566 -0.000964602 0.004324703 -0.000603012 -0.009999606 -0.002244552 -0.000893893 0.000637787 -0.002163784 -0.002368388 -0.000819683 0.000409457 -0.001397906 0.000302130 0.001200118 -0.001087535 -0.001922363 -0.000670351 -0.000836109 0.001503955 -0.000788987 0.001259675 -0.000677619 -0.000874930 0.001955512 -0.001240645 0.001113999 0.000055405 0.001432275 0.001330353 0.000993396 -0.000961031 -0.000086870 -0.000357531 -0.000592498 -0.001094626 0.000116755 0.001856373 0.000408146 -0.000340592 0.015242808 0.004805182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1324.50283761795 -1324.50284049083 -0.000002872875 -1324.50284045909 0.000000031737 -1324.50284052421 -0.000000065120 -1324.50284052949 -0.000000005279 -1324.50284053075 -0.000000001260 -1324.50284053074 0.000000000012 -1324.50284053081 -0.000000000078 -1324.50284053067 0.000000000148 -1324.50284053074 -0.000000000076 -1324.50284053 10 1.320655044948e+03 -6.134371132785e+03 1.980862147810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246251395 LenY= 4246018589 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) PT52386S Thu Nov 2 13:00:22 2023 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.201054 -0.084323 -0.109498 -0.081311 -0.087837 -0.029898 0.010976 -0.320713 -0.808804 0.961985 -0.592001 -0.626668 -0.313520 -0.212853 -0.172738 -0.785875 0.966768 0.107984 0.228467 0.203403 0.191792 0.165215 0.219916 0.244878 0.248755 0.181402 0.132330 0.161114 -0.00000 -89.08139 -24.73077 -24.72599 -24.72591 -19.15646 -14.36086 -14.35834 -14.30052 -10.44726 -10.27272 -10.26796 -10.25826 -10.25453 -10.24537 -10.23768 -10.23672 -10.23091 -10.20923 -8.14893 -6.11133 -6.11003 -6.10965 -1.33510 -1.24793 -1.24488 -1.11982 -1.00341 -0.98349 -0.90206 -0.88499 -0.84423 -0.82806 -0.80910 -0.74461 -0.71499 -0.69048 -0.68728 -0.65458 -0.61363 -0.61305 -0.61022 -0.58127 -0.55574 -0.54102 -0.53064 -0.51706 -0.50328 -0.49116 -0.48823 -0.48609 -0.47794 -0.46978 -0.46332 -0.45166 -0.44636 -0.44475 -0.43500 -0.43147 -0.42972 -0.41600 -0.41160 -0.40562 -0.39612 -0.36840 -0.36274 -0.35396 -0.33357 -0.31530 -0.31067 -0.29218 -0.27676 -0.09217 -0.07498 -0.03077 -0.01878 -0.00928 -0.00462 -0.00029 0.00357 0.01382 0.01984 0.02833 0.03146 0.03608 0.03932 0.04068 0.04573 0.05280 0.05859 0.06189 0.06308 0.06996 0.07135 0.08158 0.08302 0.08628 0.09062 0.09315 0.09677 0.10142 0.10528 0.10854 0.11281 0.11428 0.11574 0.12000 0.12311 0.12869 0.13133 0.13680 0.14673 0.14764 0.15168 0.15725 0.16137 0.16685 0.16903 0.17166 0.17299 0.17490 0.17927 0.18398 0.18640 0.19282 0.19573 0.19955 0.20212 0.20411 0.21076 0.21731 0.22012 0.22322 0.22547 0.23158 0.23516 0.24095 0.24471 0.24857 0.25066 0.25430 0.25749 0.26954 0.27570 0.27772 0.28149 0.28321 0.28776 0.29209 0.29855 0.30134 0.30659 0.30849 0.31499 0.31870 0.32920 0.33424 0.33857 0.34110 0.34466 0.34930 0.35454 0.35571 0.36028 0.36644 0.36916 0.37676 0.38082 0.38463 0.39174 0.40574 0.40863 0.41856 0.43454 0.44253 0.45520 0.45919 0.46701 0.47266 0.48460 0.48991 0.50794 0.51563 0.52419 0.52994 0.53809 0.54949 0.55235 0.56511 0.57984 0.58363 0.59329 0.60187 0.60821 0.61863 0.62579 0.63249 0.63921 0.64591 0.65338 0.66098 0.67487 0.68107 0.68726 0.69437 0.69837 0.70979 0.71488 0.72266 0.72342 0.73685 0.74756 0.75451 0.75847 0.77497 0.78113 0.78274 0.80283 0.80901 0.83146 0.83978 0.85739 0.86064 0.88361 0.88526 0.89568 0.89923 0.90676 0.91742 0.92715 0.94243 0.95430 0.96257 0.97143 0.98030 0.98829 1.00838 1.01081 1.02930 1.03255 1.03822 1.04621 1.05515 1.07555 1.09157 1.09706 1.11232 1.12895 1.14934 1.15350 1.16750 1.18763 1.18915 1.21475 1.22314 1.22471 1.26638 1.29658 1.29928 1.32046 1.34163 1.35655 1.37375 1.38361 1.39966 1.40280 1.40776 1.41584 1.42186 1.42372 1.44114 1.45258 1.45603 1.46393 1.47289 1.48541 1.49404 1.49729 1.51460 1.51948 1.52273 1.52513 1.53651 1.54076 1.55456 1.56411 1.58227 1.58712 1.60331 1.61643 1.63729 1.65264 1.66236 1.67347 1.67593 1.69278 1.70453 1.72003 1.72861 1.74801 1.77134 1.77559 1.78716 1.79620 1.81432 1.82859 1.85650 1.86810 1.89509 1.90365 1.91937 1.92442 1.93147 1.95802 1.96547 1.97224 1.97924 2.00275 2.01475 2.05391 2.05501 2.07488 2.07774 2.10438 2.12061 2.12387 2.12764 2.14951 2.15903 2.16836 2.17545 2.19456 2.24938 2.27098 2.27671 2.29321 2.33385 2.36658 2.38025 2.39136 2.42226 2.43210 2.43360 2.47405 2.48245 2.49962 2.50417 2.53845 2.54354 2.55210 2.56916 2.58761 2.59477 2.62159 2.64003 2.66349 2.68350 2.70914 2.72041 2.74431 2.75440 2.77937 2.79660 2.79684 2.81967 2.82289 2.84464 2.84915 2.86208 2.87795 2.90257 2.90697 2.92209 2.92830 2.94160 2.94857 2.96883 2.97436 2.97585 2.98885 3.01329 3.03297 3.03767 3.06532 3.15371 3.16730 3.19375 3.22576 3.28013 3.33231 3.36613 3.40646 3.46875 3.48720 3.53000 3.56906 3.62409 3.68645 3.69637 3.69728 3.71692 3.73252 3.73641 3.75560 3.76055 3.77255 3.77968 3.78551 3.85945 3.89559 3.92341 3.93875 3.95092 3.95553 4.00077 4.02268 4.06095 4.07359 4.10138 4.12165 4.16308 4.19934 4.26878 4.37977 4.47933 4.55704 4.68811 4.69901 4.89932 4.92479 5.05323 5.06957 5.18898 5.20496 6.29461 6.32891 6.34786 6.36897 6.38289 6.41102 6.46076 6.72596 6.74566 8.13326 17.36346 17.37454 17.48330 23.50064 23.66309 23.77615 23.86674 23.88709 23.94078 23.97109 24.02134 24.09672 24.35666 35.54700 35.64488 35.90209 49.87459 66.73296 66.74888 66.81768 189.27880 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.154346 -0.083480 -0.148242 -0.080506 -0.072027 -0.054204 0.030213 -0.315330 -0.546913 0.790340 -0.589237 -0.604987 -0.192989 -0.323295 -0.107582 -0.796342 0.863939 0.094478 0.228691 0.202336 0.191779 0.167457 0.222023 0.245024 0.249730 0.172941 0.136354 0.165481 -0.00000 -1.91226852e-02 -1.91667066e+00 5.47880538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0486 -4.8717 1.3926 5.0670 -145.9572 -119.1910 -106.1270 19.6133 -1.2551 4.8320 -22.1988 4.5674 17.6314 19.6133 -1.2551 4.8320 99.6836 -72.2955 -3.9736 50.5895 -20.0388 0.2978 0.8722 -11.8425 -3.4426 -11.2985 -5923.0974 -1282.6272 -692.3360 93.6476 -21.8990 244.5892 18.8186 -26.5409 20.1131 -1207.8569 -964.1566 -296.5491 38.4085 0.5935 38.6905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1324.5028405 2.832E-9 1.678E-5 -16.0751144,2.0863365,13.9887778,14.808425,1.6812038,1.7174881 C01 [X(C10H10F3N3O1S1)] -0.0453252 -1.9800521 0.2269456 -0.000065666 -0.000044207 -0.000025680 -0.000000910 0.000006079 0.000009957 -0.000008175 -0.000004184 -0.000000047 0.000003817 -0.000005853 0.000010580 0.000039177 0.000015467 -0.000011450 0.000031242 0.000010704 -0.000025137 -0.000027437 -0.000017616 0.000002947 0.000006116 0.000004365 -0.000004298 0.000022957 0.000004554 0.000052780 -0.000022908 0.000007102 -0.000002856 0.000007514 -0.000008429 -0.000023312 -0.000006547 0.000017395 0.000034100 -0.000005560 0.000001639 0.000004386 0.000033192 -0.000008324 -0.000007239 0.000012164 -0.000003359 -0.000005241 -0.000002230 0.000006151 0.000014978 0.000023429 0.000016599 -0.000035724 -0.000026412 0.000007120 0.000022792 -0.000002369 -0.000001166 -0.000002257 -0.000001523 0.000004513 0.000000963 -0.000003007 0.000000179 0.000002568 0.000000929 0.000001577 0.000007270 0.000003766 -0.000005905 -0.000002275 -0.000005285 -0.000006261 -0.000003027 0.000000165 -0.000001143 -0.000008538 -0.000001379 -0.000000176 -0.000002125 -0.000004097 -0.000001888 -0.000001338 -0.000000963 0.000005068 -0.000002775 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8779,-.4929,-.469;4.015,-.4702,-1.4115;4.1339,1.3288,-.1938;4.5243,-.617,.6966;-4.2437,-.8934,-.0953;-2.5801,.9251,-1.1079;1.8266,-1.3611,.1825;-2.8348,3.0127,.2211;-1.7933,-.8257,1.038;-.3573,-.505,.741;-2.4157,-.107,2.2386;-2.2313,-1.5684,-1.7528;.1381,.8011,.7106;.5422,-1.545,.4711;1.4806,1.0075,.4118;2.2739,-.1066,.1539;3.7467,.0329,-.1903;-2.7564,2.0172,-.3755;-1.9195,-1.9065,1.1506;-2.3619,.977,2.1441;-3.4612,-.3934,2.3548;-1.8676,-.4058,3.1349;-2.3923,-2.5957,-1.4293;-2.8158,-1.344,-2.6441;-1.1786,-1.3448,-1.9108;-.5061,1.6501,.9041;.2045,-2.5787,.496;1.8975,2.0044,.3748; Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Sulfoxaflor CONF13 gas EM64L-G16RevC.01 78 C1[X(C10H10F3N3OS)] 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8779,-.4929,-.469;4.015,-.4702,-1.4115;4.1339,1.3288,-.1938;4.5243,-.617,.6966;-4.2437,-.8934,-.0953;-2.5801,.9251,-1.1079;1.8266,-1.3611,.1825;-2.8348,3.0127,.2211;-1.7933,-.8257,1.038;-.3573,-.505,.741;-2.4157,-.107,2.2386;-2.2313,-1.5684,-1.7528;.1381,.8011,.7106;.5422,-1.545,.4711;1.4806,1.0075,.4118;2.2739,-.1066,.1539;3.7467,.0329,-.1903;-2.7564,2.0172,-.3755;-1.9195,-1.9065,1.1506;-2.3619,.977,2.1441;-3.4612,-.3934,2.3548;-1.8676,-.4058,3.1349;-2.3923,-2.5957,-1.4293;-2.8158,-1.344,-2.6441;-1.1786,-1.3448,-1.9108;-.5061,1.6501,.9041;.2045,-2.5787,.496;1.8975,2.0044,.3748; Optimization Sulfoxaflor CONF13 gas 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/gas/CONF13/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 1 1 1 1 2 3 4 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 5 6 9 12 17 17 17 18 14 16 18 10 11 19 13 14 20 21 22 23 24 25 15 26 27 16 28 17 1.4716 1.5835 1.8863 1.7953 1.3477 1.3524 1.3467 1.3267 1.3292 1.3321 1.1632 1.501 1.5315 1.094 1.3972 1.4013 1.0894 1.0902 1.0922 1.089 1.0892 1.0878 1.3908 1.0831 1.0878 1.3918 1.0812 1.5189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 9 1 14 1 1 1 10 10 11 9 9 13 9 9 9 20 20 21 1 1 1 23 23 24 10 10 15 7 7 10 13 13 16 7 7 15 2 2 2 3 3 4 1 1 1 1 1 1 6 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 12 9 12 12 18 16 10 11 19 11 19 19 13 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 10 27 27 16 28 28 15 17 17 3 4 16 4 16 16 121.3772 106.4258 110.6608 111.8506 100.3825 104.9849 119.3038 117.3496 110.7497 108.0498 100.9645 116.3351 109.992 109.6359 122.9032 119.5775 117.5181 112.2661 110.4872 108.1196 108.5428 108.5786 108.7729 107.4244 105.5765 109.2238 110.9835 112.3447 110.9832 119.0506 121.1949 119.7509 124.0133 115.8813 120.1044 118.117 121.0877 120.7944 123.9496 114.6444 121.4059 107.3571 107.5589 111.3459 107.3877 111.4823 111.4864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 6 6 18 18 8 8 3 3 -1 -2 176.468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7775 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 9 12 5 5 5 6 6 6 12 12 12 5 5 5 6 6 6 9 9 9 16 16 14 14 1 1 11 11 19 19 1 1 1 10 10 10 19 19 19 9 9 14 14 9 9 13 13 10 10 26 26 13 13 28 28 7 7 7 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 16 16 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 10 11 19 10 11 19 10 11 19 23 24 25 23 24 25 23 24 25 10 27 15 17 13 14 13 14 13 14 20 21 22 20 21 22 20 21 22 15 26 15 26 7 27 7 27 16 28 16 28 7 17 7 17 2 3 4 2 3 4 66.7153 -60.2547 -171.1515 177.5183 -53.9895 61.0437 -47.809 80.6833 -164.2835 60.1501 -171.3576 -56.3245 -49.9012 68.5963 -172.0035 -179.3071 -60.8096 58.5906 64.5414 -176.9611 -57.5609 0.1428 -179.5152 0.2602 -179.644 77.4279 -102.1604 -46.4372 133.9746 -171.8234 8.5883 -67.7029 53.6171 172.5468 57.5428 178.8629 -62.2075 -176.8909 -55.5708 63.3588 -179.2877 0.0277 0.3085 179.6239 179.1857 -1.1699 -0.4245 179.2199 0.0483 179.7135 -179.2772 0.3881 -0.3549 179.543 179.9788 -0.1233 60.4868 -179.6444 -59.6412 -119.42 0.4487 120.452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00164 0.00245 0.00467 0.00660 0.01099 0.01449 0.01670 0.02022 0.02184 0.02512 0.02808 0.02975 0.03545 0.03665 0.04135 0.04221 0.04514 0.04554 0.04686 0.05445 0.06781 0.07693 0.09378 0.10667 0.10988 0.11581 0.11776 0.11984 0.12098 0.12348 0.12498 0.12629 0.13027 0.13240 0.13364 0.14386 0.15346 0.16330 0.17548 0.18428 0.19229 0.19700 0.20072 0.21170 0.21566 0.21759 0.21972 0.22766 0.24653 0.25098 0.25903 0.29280 0.29570 0.32256 0.33524 0.33721 0.34231 0.34298 0.34597 0.34679 0.34751 0.34856 0.34886 0.35224 0.36143 0.36377 0.38816 0.40277 0.43101 0.44387 0.46946 0.50741 0.51099 0.53235 0.54799 0.55753 1.15795 Angle between quadratic step and forces= 77.96 degrees. 1 2 0.00054596 0.00000042 0.00000039 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.78083 2.99240 3.56453 3.39254 2.54688 2.55575 2.54488 2.50712 2.51181 2.51733 2.19814 2.83656 2.89405 2.06734 2.64034 2.64812 2.05860 2.06025 2.06404 2.05782 2.05820 2.05556 2.62821 2.04680 2.05559 2.63005 2.04322 2.87039 2.11843 1.85748 1.93140 1.95216 1.75201 1.83233 2.08224 2.04814 1.93295 1.88583 1.76216 2.03043 1.91972 1.91351 2.14507 2.08702 2.05108 1.95941 1.92836 1.88704 1.89443 1.89505 1.89845 1.87491 1.84266 1.90632 1.93703 1.96078 1.93702 2.07783 2.11525 2.09005 2.16444 2.02251 2.09622 2.06153 2.11338 2.10826 2.16333 2.00092 2.11893 1.87373 1.87726 1.94335 1.87427 1.94573 1.94581 3.07995 3.08535 1.16440 -1.05164 -2.98716 3.09828 -0.94229 1.06541 -0.83442 1.40819 -2.86729 1.04982 -2.99075 -0.98305 -0.87094 1.19723 -3.00203 -3.12950 -1.06133 1.02260 1.12646 -3.08855 -1.00463 0.00249 -3.13313 0.00454 -3.13538 1.35137 -1.78303 -0.81048 2.33830 -2.99888 0.14989 -1.18164 0.93580 3.01151 1.00431 3.12175 -1.08572 -3.08733 -0.96989 1.10582 -3.12916 0.00048 0.00538 3.13503 3.12738 -0.02042 -0.00741 3.12798 0.00084 3.13659 -3.12898 0.00677 -0.00619 3.13362 3.14122 -0.00215 1.05569 -3.13539 -1.04094 -2.08427 0.00783 2.10228 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00011 0.00036 -0.00013 -0.00006 -0.00003 0.00006 0.00008 -0.00004 0.00005 -0.00000 -0.00004 -0.00010 -0.00000 -0.00001 0.00006 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00008 0.00004 0.00006 0.00001 -0.00014 0.00003 -0.00001 -0.00021 0.00001 -0.00018 -0.00009 -0.00000 0.00011 0.00007 0.00008 -0.00003 0.00005 -0.00002 0.00004 0.00001 0.00007 -0.00005 -0.00003 -0.00004 0.00009 -0.00000 0.00009 -0.00013 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00008 -0.00006 0.00002 0.00001 0.00006 0.00001 -0.00004 -0.00005 -0.00017 -0.00012 -0.00084 -0.00082 -0.00078 0.00010 0.00004 0.00010 0.00009 0.00003 0.00009 0.00007 0.00001 0.00007 -0.00183 -0.00194 -0.00191 -0.00190 -0.00202 -0.00198 -0.00176 -0.00188 -0.00184 0.00000 -0.00004 -0.00008 0.00001 0.00017 0.00025 0.00037 0.00045 0.00011 0.00019 0.00022 0.00019 0.00019 -0.00002 -0.00005 -0.00005 0.00023 0.00020 0.00020 0.00002 -0.00005 -0.00006 -0.00012 -0.00001 0.00004 0.00007 0.00011 -0.00002 -0.00005 0.00005 0.00001 0.00009 -0.00001 0.00013 0.00003 -0.00018 -0.00014 -0.00019 -0.00009 -0.00005 -0.00010 -0.00008 0.00011 0.00036 -0.00013 -0.00006 -0.00003 0.00006 0.00008 -0.00004 0.00005 -0.00000 -0.00004 -0.00010 -0.00000 -0.00001 0.00006 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00008 0.00004 0.00006 0.00001 -0.00014 0.00003 -0.00001 -0.00021 0.00001 -0.00018 -0.00009 -0.00000 0.00011 0.00007 0.00008 -0.00003 0.00005 -0.00002 0.00004 0.00001 0.00007 -0.00005 -0.00003 -0.00004 0.00009 -0.00000 0.00009 -0.00013 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00008 -0.00006 0.00002 0.00001 0.00006 0.00001 -0.00004 -0.00005 -0.00017 -0.00012 -0.00084 -0.00082 -0.00078 0.00010 0.00004 0.00010 0.00009 0.00003 0.00009 0.00007 0.00001 0.00007 -0.00183 -0.00194 -0.00191 -0.00190 -0.00202 -0.00198 -0.00176 -0.00188 -0.00184 0.00000 -0.00004 -0.00008 0.00001 0.00017 0.00025 0.00037 0.00045 0.00011 0.00019 0.00022 0.00019 0.00019 -0.00002 -0.00005 -0.00005 0.00023 0.00020 0.00020 0.00002 -0.00005 -0.00006 -0.00012 -0.00001 0.00004 0.00007 0.00011 -0.00002 -0.00005 0.00005 0.00001 0.00009 -0.00001 0.00013 0.00003 -0.00018 -0.00014 -0.00019 -0.00009 -0.00005 -0.00010 2.78075 2.99251 3.56489 3.39240 2.54682 2.55573 2.54493 2.50720 2.51176 2.51738 2.19814 2.83652 2.89394 2.06734 2.64034 2.64819 2.05862 2.06026 2.06407 2.05784 2.05823 2.05555 2.62824 2.04680 2.05561 2.63003 2.04323 2.87046 2.11847 1.85754 1.93140 1.95202 1.75204 1.83232 2.08204 2.04814 1.93276 1.88573 1.76216 2.03054 1.91979 1.91359 2.14504 2.08707 2.05105 1.95945 1.92837 1.88711 1.89438 1.89502 1.89841 1.87500 1.84265 1.90641 1.93689 1.96076 1.93701 2.07783 2.11524 2.09005 2.16446 2.02254 2.09617 2.06154 2.11335 2.10828 2.16331 2.00100 2.11887 1.87376 1.87727 1.94341 1.87428 1.94569 1.94575 3.07978 3.08523 1.16356 -1.05246 -2.98794 3.09838 -0.94225 1.06552 -0.83433 1.40822 -2.86720 1.04989 -2.99074 -0.98298 -0.87277 1.19529 -3.00394 -3.13140 -1.06335 1.02062 1.12470 -3.09043 -1.00647 0.00249 -3.13317 0.00446 -3.13537 1.35155 -1.78278 -0.81011 2.33874 -2.99878 0.15008 -1.18142 0.93598 3.01170 1.00429 3.12169 -1.08578 -3.08710 -0.96970 1.10602 -3.12914 0.00044 0.00533 3.13491 3.12737 -0.02038 -0.00734 3.12809 0.00083 3.13654 -3.12893 0.00679 -0.00610 3.13361 3.14135 -0.00212 1.05552 -3.13552 -1.04113 -2.08436 0.00779 2.10218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.003022 0.000546 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.192424e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 464 A 464 742 482 71 71 1508.3847739408 28 28 28 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 -0.0336744449 0.000000 6.957008 0.000000 7.249737 2.175568 0.000000 7.494375 2.173737 2.175144 0.000000 1.471553 8.373574 8.667813 8.807979 0.000000 1.583510 6.747876 6.787919 7.490406 2.664494 0.000000 4.828044 2.850171 3.563789 2.845275 6.094594 5.129371 0.000000 3.573118 7.855911 7.181258 8.219295 4.164381 2.487786 6.392198 0.000000 1.886269 6.313653 6.425756 6.330220 2.700609 2.879047 3.757936 4.060190 0.000000 2.795956 4.873516 4.940356 4.883066 3.994257 3.225524 2.411291 4.333830 1.501043 0.000000 2.773719 7.403256 7.132639 7.127456 3.067079 3.505826 4.878247 3.738719 1.531464 2.576451 0.000000 1.795253 6.351291 7.165194 7.248672 2.693074 2.599056 4.500561 5.024629 2.920978 3.295750 4.254543 0.000000 3.487372 4.598901 4.130722 4.609780 4.766595 3.272692 2.793800 3.737452 2.546349 1.397210 3.111430 4.158989 0.000000 3.699699 4.093845 4.647670 4.094977 4.863164 4.282934 1.329192 5.677991 2.508659 1.401326 3.733773 3.555160 2.392731 0.000000 4.692878 3.454073 2.740398 3.461755 6.052908 4.336522 2.404640 4.762385 3.804075 2.402850 4.445248 5.009892 1.390790 2.720147 0.000000 5.203618 2.369375 2.375062 2.370497 6.569597 5.120311 1.332114 5.986120 4.223807 2.725158 5.132051 5.105802 2.386575 2.273368 1.391761 0.000000 6.651262 1.347750 1.352447 1.346692 8.044472 6.454960 2.401912 7.236359 5.739129 4.242596 6.625264 6.383019 3.797912 3.632661 2.539172 1.518943 0.000000 2.514787 7.287725 6.926899 7.816366 3.280559 1.326711 5.720790 1.163205 3.317741 3.655559 3.385479 3.876761 3.322034 4.928155 4.426185 5.485808 6.801572 0.000000 2.353678 6.621634 6.994182 6.587251 2.824953 3.681713 3.907474 5.089222 1.093989 2.138409 2.160603 2.939648 3.429112 2.579284 4.538524 4.670962 6.137273 4.292412 0.000000 3.042209 7.443166 6.912632 7.214909 3.471914 3.259693 5.182455 2.840022 2.190064 2.860622 1.089365 4.656398 2.887143 4.194409 4.215053 5.159992 6.607237 2.754277 3.081744 0.000000 2.885130 8.371598 8.194274 8.158855 2.620162 3.808505 5.797927 4.067709 2.168583 3.500125 1.090237 4.445875 4.133384 4.571834 5.491722 6.149567 7.655913 3.709750 2.473100 1.769384 0.000000 3.743799 7.434959 7.078626 6.844417 4.039472 4.503291 4.824583 4.594712 2.139818 2.832252 1.092244 5.037223 3.369960 3.768391 4.541284 5.111549 6.539885 4.356984 2.488409 1.771412 1.774278 0.000000 2.362109 6.750661 7.714851 7.501614 2.846924 3.540368 4.682013 5.862859 3.095033 3.636285 4.432573 1.088954 4.745560 3.650639 5.601040 5.520434 6.792098 4.745689 2.711928 5.053117 4.506891 5.089481 0.000000 2.336512 6.995855 7.838707 8.097240 2.956068 2.750343 5.435184 5.214454 3.856390 4.266939 5.052803 1.089154 4.957897 4.584882 5.772922 5.938378 7.140275 4.055606 3.939465 5.340393 5.129241 5.930907 1.794858 0.000000 2.385811 5.290324 6.190195 6.312802 3.590915 2.785894 3.662435 5.125977 3.056610 2.900348 4.503363 1.087754 3.634625 2.945369 4.242516 4.209007 5.396043 4.018638 3.199551 4.820089 4.930621 5.178396 1.808225 1.793866 0.000000 3.478962 5.504347 4.778930 5.521540 4.630064 2.979129 3.876804 2.783176 2.793621 2.166339 2.917959 4.516041 1.083120 3.390472 2.145340 3.373041 4.679694 2.614521 3.835117 2.331210 3.874628 3.325150 5.198974 5.185483 4.164812 0.000000 3.844803 4.754436 5.584337 4.748642 4.793321 4.754237 2.052379 6.369969 2.712527 2.162429 4.001399 3.465699 3.387319 1.087773 3.807403 3.242030 4.454151 5.536091 2.322010 4.684566 4.654843 3.997344 3.232718 4.528405 3.037839 4.307484 0.000000 5.454609 3.714523 2.404359 3.724884 6.806784 4.838625 3.371705 4.841029 4.698007 3.393392 5.151239 5.859947 2.157839 3.800570 1.081224 2.155654 2.761404 4.713979 5.519701 4.725324 6.195605 5.253895 6.543543 6.522318 5.089551 2.486607 4.887328 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7717,-.57,-.4261;4.1259,-.5999,-1.3328;4.2121,1.3757,-.4256;4.624,-.3921,.7729;-4.1341,-.924,.0027;-2.4897,.7286,-1.2874;1.9403,-1.2502,.377;-2.7819,3.0015,-.3191;-1.692,-.6356,1.1192;-.2588,-.3466,.7793;-2.3319,.2606,2.1835;-2.1022,-1.8314,-1.5141;.2184,.9441,.5374;.6568,-1.4034,.6869;1.5598,1.1186,.2141;2.3702,-.0109,.1452;3.843,.0923,-.2115;-2.6858,1.9231,-.7444;-1.8039,-1.6852,1.4068;-2.2926,1.3152,1.913;-3.374,-.0183,2.341;-1.7854,.1207,3.1187;-2.2508,-2.7941,-1.0274;-2.6841,-1.7646,-2.4323;-1.0517,-1.6211,-1.7024;-.4387,1.8037,.5868;.3333,-2.4239,.8793;1.963,2.1021,.016; 0.7956348 0.1922886 0.1811154 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= 464 RedAO= T EigKep= 1.45D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 477 477 477 477 477 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.50284053077 -1324.50284053082 -0.000000000049 -1324.50284053 2 1.320655045003e+03 -6.134371132097e+03 1.980862147067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246251395 LenY= 4246018589 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.03% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.21D-14 1.15D-09 XBig12= 1.89D+02 6.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.21D-14 1.15D-09 XBig12= 7.00D+01 1.47D+00. 84 vectors produced by pass 2 Test12= 3.21D-14 1.15D-09 XBig12= 1.29D+00 1.45D-01. 84 vectors produced by pass 3 Test12= 3.21D-14 1.15D-09 XBig12= 6.93D-03 8.21D-03. 84 vectors produced by pass 4 Test12= 3.21D-14 1.15D-09 XBig12= 2.23D-05 4.37D-04. 83 vectors produced by pass 5 Test12= 3.21D-14 1.15D-09 XBig12= 3.47D-08 1.62D-05. 40 vectors produced by pass 6 Test12= 3.21D-14 1.15D-09 XBig12= 4.54D-11 5.04D-07. 4 vectors produced by pass 7 Test12= 3.21D-14 1.15D-09 XBig12= 5.31D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 547 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.999 -1.186 165.856 -4.908 1.526 123.580 267.164 1.537 287.959 -15.367 0.263 191.888 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27559S Thu Nov 2 13:20:00 2023 -89.08139 -24.73077 -24.72599 -24.72591 -19.15646 -14.36086 -14.35834 -14.30052 -10.44726 -10.27272 -10.26796 -10.25826 -10.25453 -10.24537 -10.23768 -10.23672 -10.23091 -10.20923 -8.14893 -6.11133 -6.11003 -6.10965 -1.33510 -1.24793 -1.24488 -1.11982 -1.00341 -0.98349 -0.90206 -0.88499 -0.84423 -0.82806 -0.80910 -0.74461 -0.71499 -0.69048 -0.68728 -0.65458 -0.61363 -0.61305 -0.61022 -0.58127 -0.55574 -0.54102 -0.53064 -0.51706 -0.50328 -0.49116 -0.48823 -0.48609 -0.47794 -0.46978 -0.46332 -0.45166 -0.44636 -0.44475 -0.43500 -0.43147 -0.42972 -0.41600 -0.41160 -0.40562 -0.39612 -0.36840 -0.36274 -0.35396 -0.33357 -0.31530 -0.31067 -0.29218 -0.27676 -0.09217 -0.07498 -0.03077 -0.01878 -0.00928 -0.00462 -0.00029 0.00357 0.01382 0.01984 0.02833 0.03146 0.03608 0.03932 0.04068 0.04573 0.05280 0.05859 0.06189 0.06308 0.06996 0.07135 0.08158 0.08302 0.08628 0.09062 0.09315 0.09677 0.10142 0.10528 0.10854 0.11281 0.11428 0.11574 0.12000 0.12311 0.12869 0.13133 0.13680 0.14673 0.14764 0.15168 0.15725 0.16137 0.16685 0.16903 0.17166 0.17299 0.17490 0.17927 0.18398 0.18640 0.19282 0.19573 0.19955 0.20212 0.20411 0.21076 0.21731 0.22012 0.22322 0.22547 0.23158 0.23516 0.24095 0.24471 0.24857 0.25066 0.25430 0.25749 0.26954 0.27570 0.27772 0.28149 0.28321 0.28776 0.29209 0.29855 0.30134 0.30659 0.30849 0.31499 0.31870 0.32920 0.33424 0.33857 0.34110 0.34466 0.34930 0.35454 0.35571 0.36028 0.36644 0.36916 0.37676 0.38082 0.38463 0.39174 0.40574 0.40863 0.41856 0.43454 0.44253 0.45520 0.45919 0.46701 0.47266 0.48460 0.48991 0.50794 0.51563 0.52419 0.52994 0.53809 0.54949 0.55235 0.56511 0.57984 0.58363 0.59329 0.60187 0.60821 0.61863 0.62579 0.63249 0.63921 0.64591 0.65338 0.66098 0.67487 0.68107 0.68726 0.69437 0.69837 0.70979 0.71488 0.72266 0.72342 0.73685 0.74756 0.75451 0.75847 0.77497 0.78113 0.78274 0.80283 0.80901 0.83146 0.83978 0.85739 0.86064 0.88361 0.88526 0.89568 0.89923 0.90676 0.91742 0.92715 0.94243 0.95430 0.96257 0.97143 0.98030 0.98829 1.00838 1.01081 1.02930 1.03255 1.03822 1.04621 1.05515 1.07555 1.09157 1.09706 1.11232 1.12895 1.14934 1.15350 1.16750 1.18763 1.18915 1.21475 1.22314 1.22471 1.26638 1.29658 1.29928 1.32046 1.34163 1.35655 1.37375 1.38361 1.39966 1.40280 1.40776 1.41584 1.42186 1.42372 1.44114 1.45258 1.45603 1.46393 1.47289 1.48541 1.49404 1.49729 1.51460 1.51948 1.52273 1.52513 1.53651 1.54076 1.55456 1.56411 1.58227 1.58712 1.60331 1.61643 1.63729 1.65264 1.66236 1.67347 1.67593 1.69278 1.70453 1.72003 1.72861 1.74801 1.77134 1.77559 1.78716 1.79620 1.81432 1.82859 1.85650 1.86810 1.89509 1.90365 1.91937 1.92442 1.93147 1.95802 1.96547 1.97224 1.97924 2.00275 2.01475 2.05391 2.05501 2.07488 2.07774 2.10438 2.12061 2.12387 2.12764 2.14951 2.15903 2.16836 2.17545 2.19456 2.24938 2.27098 2.27671 2.29321 2.33385 2.36658 2.38025 2.39136 2.42226 2.43210 2.43360 2.47405 2.48245 2.49962 2.50417 2.53845 2.54354 2.55210 2.56916 2.58761 2.59477 2.62159 2.64003 2.66349 2.68350 2.70914 2.72041 2.74431 2.75440 2.77937 2.79660 2.79684 2.81967 2.82289 2.84464 2.84915 2.86208 2.87795 2.90257 2.90697 2.92209 2.92830 2.94160 2.94857 2.96883 2.97436 2.97585 2.98885 3.01329 3.03297 3.03767 3.06532 3.15371 3.16730 3.19375 3.22576 3.28013 3.33231 3.36613 3.40646 3.46875 3.48720 3.53000 3.56906 3.62409 3.68645 3.69637 3.69728 3.71692 3.73252 3.73641 3.75560 3.76055 3.77255 3.77968 3.78551 3.85945 3.89559 3.92341 3.93875 3.95092 3.95553 4.00077 4.02268 4.06095 4.07359 4.10138 4.12165 4.16308 4.19934 4.26878 4.37977 4.47933 4.55704 4.68811 4.69901 4.89932 4.92479 5.05323 5.06957 5.18898 5.20496 6.29461 6.32891 6.34786 6.36897 6.38289 6.41102 6.46076 6.72596 6.74566 8.13326 17.36346 17.37454 17.48330 23.50064 23.66309 23.77615 23.86674 23.88709 23.94078 23.97109 24.02134 24.09672 24.35666 35.54700 35.64488 35.90209 49.87459 66.73296 66.74888 66.81768 189.27880 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.154346 -0.083480 -0.148242 -0.080506 -0.072027 -0.054204 0.030213 -0.315330 -0.546913 0.790340 -0.589237 -0.604987 -0.192989 -0.323295 -0.107582 -0.796342 0.863939 0.094478 0.228691 0.202336 0.191779 0.167457 0.222023 0.245024 0.249730 0.172941 0.136354 0.165481 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F F F O N N N C C C C C C C C C C 0.154346 -0.083480 -0.148242 -0.080506 -0.072027 -0.054204 0.030213 -0.315330 -0.318222 0.790340 -0.027665 0.111791 -0.020048 -0.186941 0.057899 -0.796342 0.863939 0.094478 0.00000 -1.91227090e-02 -1.91667068e+00 5.47880485e-01 1.89999323e+02 -1.18639022e+00 1.65856165e+02 -4.90801130e+00 1.52574430e+00 1.23580079e+02 -2.8257 -0.4494 -0.0012 -0.0006 0.0009 7.5453 22.2194 37.8075 41.5754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1203 37.7995 41.5723 78.1149 87.1579 117.0555 127.4970 153.0858 186.0341 206.8643 212.6574 232.2712 242.9160 260.8883 278.0320 299.7711 331.9189 379.3340 395.3489 413.2821 420.1628 442.4168 490.0175 519.9866 553.7587 557.7342 571.2359 601.4798 631.4403 657.7975 659.8519 740.8147 747.8270 794.8973 801.2743 830.3363 885.6073 955.3579 978.6321 989.6701 1000.1742 1023.8244 1044.8739 1082.8960 1091.2450 1105.1206 1138.7817 1144.3596 1168.2804 1193.4658 1215.5701 1240.6431 1259.6102 1295.4047 1333.9872 1339.7068 1352.9558 1353.5476 1425.4199 1437.2430 1448.8892 1455.3334 1498.4667 1511.5546 1521.8259 1611.1560 1636.8396 2291.2235 3050.1931 3055.5967 3065.3374 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3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Sulfoxaflor CONF13 gas 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 482 A 464 A 464 742 482 71 71 1508.3847739408 28 28 28 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 -0.0336744449 0.000000 6.957008 0.000000 7.249737 2.175568 0.000000 7.494375 2.173737 2.175144 0.000000 1.471553 8.373574 8.667813 8.807979 0.000000 1.583510 6.747876 6.787919 7.490406 2.664494 0.000000 4.828044 2.850171 3.563789 2.845275 6.094594 5.129371 0.000000 3.573118 7.855911 7.181258 8.219295 4.164381 2.487786 6.392198 0.000000 1.886269 6.313653 6.425756 6.330220 2.700609 2.879047 3.757936 4.060190 0.000000 2.795956 4.873516 4.940356 4.883066 3.994257 3.225524 2.411291 4.333830 1.501043 0.000000 2.773719 7.403256 7.132639 7.127456 3.067079 3.505826 4.878247 3.738719 1.531464 2.576451 0.000000 1.795253 6.351291 7.165194 7.248672 2.693074 2.599056 4.500561 5.024629 2.920978 3.295750 4.254543 0.000000 3.487372 4.598901 4.130722 4.609780 4.766595 3.272692 2.793800 3.737452 2.546349 1.397210 3.111430 4.158989 0.000000 3.699699 4.093845 4.647670 4.094977 4.863164 4.282934 1.329192 5.677991 2.508659 1.401326 3.733773 3.555160 2.392731 0.000000 4.692878 3.454073 2.740398 3.461755 6.052908 4.336522 2.404640 4.762385 3.804075 2.402850 4.445248 5.009892 1.390790 2.720147 0.000000 5.203618 2.369375 2.375062 2.370497 6.569597 5.120311 1.332114 5.986120 4.223807 2.725158 5.132051 5.105802 2.386575 2.273368 1.391761 0.000000 6.651262 1.347750 1.352447 1.346692 8.044472 6.454960 2.401912 7.236359 5.739129 4.242596 6.625264 6.383019 3.797912 3.632661 2.539172 1.518943 0.000000 2.514787 7.287725 6.926899 7.816366 3.280559 1.326711 5.720790 1.163205 3.317741 3.655559 3.385479 3.876761 3.322034 4.928155 4.426185 5.485808 6.801572 0.000000 2.353678 6.621634 6.994182 6.587251 2.824953 3.681713 3.907474 5.089222 1.093989 2.138409 2.160603 2.939648 3.429112 2.579284 4.538524 4.670962 6.137273 4.292412 0.000000 3.042209 7.443166 6.912632 7.214909 3.471914 3.259693 5.182455 2.840022 2.190064 2.860622 1.089365 4.656398 2.887143 4.194409 4.215053 5.159992 6.607237 2.754277 3.081744 0.000000 2.885130 8.371598 8.194274 8.158855 2.620162 3.808505 5.797927 4.067709 2.168583 3.500125 1.090237 4.445875 4.133384 4.571834 5.491722 6.149567 7.655913 3.709750 2.473100 1.769384 0.000000 3.743799 7.434959 7.078626 6.844417 4.039472 4.503291 4.824583 4.594712 2.139818 2.832252 1.092244 5.037223 3.369960 3.768391 4.541284 5.111549 6.539885 4.356984 2.488409 1.771412 1.774278 0.000000 2.362109 6.750661 7.714851 7.501614 2.846924 3.540368 4.682013 5.862859 3.095033 3.636285 4.432573 1.088954 4.745560 3.650639 5.601040 5.520434 6.792098 4.745689 2.711928 5.053117 4.506891 5.089481 0.000000 2.336512 6.995855 7.838707 8.097240 2.956068 2.750343 5.435184 5.214454 3.856390 4.266939 5.052803 1.089154 4.957897 4.584882 5.772922 5.938378 7.140275 4.055606 3.939465 5.340393 5.129241 5.930907 1.794858 0.000000 2.385811 5.290324 6.190195 6.312802 3.590915 2.785894 3.662435 5.125977 3.056610 2.900348 4.503363 1.087754 3.634625 2.945369 4.242516 4.209007 5.396043 4.018638 3.199551 4.820089 4.930621 5.178396 1.808225 1.793866 0.000000 3.478962 5.504347 4.778930 5.521540 4.630064 2.979129 3.876804 2.783176 2.793621 2.166339 2.917959 4.516041 1.083120 3.390472 2.145340 3.373041 4.679694 2.614521 3.835117 2.331210 3.874628 3.325150 5.198974 5.185483 4.164812 0.000000 3.844803 4.754436 5.584337 4.748642 4.793321 4.754237 2.052379 6.369969 2.712527 2.162429 4.001399 3.465699 3.387319 1.087773 3.807403 3.242030 4.454151 5.536091 2.322010 4.684566 4.654843 3.997344 3.232718 4.528405 3.037839 4.307484 0.000000 5.454609 3.714523 2.404359 3.724884 6.806784 4.838625 3.371705 4.841029 4.698007 3.393392 5.151239 5.859947 2.157839 3.800570 1.081224 2.155654 2.761404 4.713979 5.519701 4.725324 6.195605 5.253895 6.543543 6.522318 5.089551 2.486607 4.887328 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7717,-.57,-.4261;4.1259,-.5999,-1.3328;4.2121,1.3757,-.4256;4.624,-.3921,.7729;-4.1341,-.924,.0027;-2.4897,.7286,-1.2874;1.9403,-1.2502,.377;-2.7819,3.0015,-.3191;-1.692,-.6356,1.1192;-.2588,-.3466,.7793;-2.3319,.2606,2.1835;-2.1022,-1.8314,-1.5141;.2184,.9441,.5374;.6568,-1.4034,.6869;1.5598,1.1186,.2141;2.3702,-.0109,.1452;3.843,.0923,-.2115;-2.6858,1.9231,-.7444;-1.8039,-1.6852,1.4068;-2.2926,1.3152,1.913;-3.374,-.0183,2.341;-1.7854,.1207,3.1187;-2.2508,-2.7941,-1.0274;-2.6841,-1.7646,-2.4323;-1.0517,-1.6211,-1.7024;-.4387,1.8037,.5868;.3333,-2.4239,.8793;1.963,2.1021,.016; 0.7956348 0.1922886 0.1811154 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= 464 RedAO= T EigKep= 1.45D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 477 477 477 477 477 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.50284053078 -1324.50284053 1 1.320655044965e+03 -6.134371131801e+03 1.980862146810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246251395 LenY= 4246018589 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. PT339S Thu Nov 2 13:20:15 2023 -89.08139 -24.73077 -24.72599 -24.72591 -19.15646 -14.36086 -14.35834 -14.30052 -10.44726 -10.27272 -10.26796 -10.25826 -10.25453 -10.24537 -10.23768 -10.23672 -10.23091 -10.20923 -8.14893 -6.11133 -6.11003 -6.10965 -1.33510 -1.24793 -1.24488 -1.11982 -1.00341 -0.98349 -0.90206 -0.88499 -0.84423 -0.82806 -0.80910 -0.74461 -0.71499 -0.69048 -0.68728 -0.65458 -0.61363 -0.61305 -0.61022 -0.58127 -0.55574 -0.54102 -0.53064 -0.51706 -0.50328 -0.49116 -0.48823 -0.48609 -0.47794 -0.46978 -0.46332 -0.45166 -0.44636 -0.44475 -0.43500 -0.43147 -0.42972 -0.41600 -0.41160 -0.40562 -0.39612 -0.36840 -0.36274 -0.35396 -0.33357 -0.31530 -0.31067 -0.29218 -0.27676 -0.09217 -0.07498 -0.03077 -0.01878 -0.00928 -0.00462 -0.00029 0.00357 0.01382 0.01984 0.02833 0.03146 0.03608 0.03932 0.04068 0.04573 0.05280 0.05859 0.06189 0.06308 0.06996 0.07135 0.08158 0.08302 0.08628 0.09062 0.09315 0.09677 0.10142 0.10528 0.10854 0.11281 0.11428 0.11574 0.12000 0.12311 0.12869 0.13133 0.13680 0.14673 0.14764 0.15168 0.15725 0.16137 0.16685 0.16903 0.17166 0.17299 0.17490 0.17927 0.18398 0.18640 0.19282 0.19573 0.19955 0.20212 0.20411 0.21076 0.21731 0.22012 0.22322 0.22547 0.23158 0.23516 0.24095 0.24471 0.24857 0.25066 0.25430 0.25749 0.26954 0.27570 0.27772 0.28149 0.28321 0.28776 0.29209 0.29855 0.30134 0.30659 0.30849 0.31499 0.31870 0.32920 0.33424 0.33857 0.34110 0.34466 0.34930 0.35454 0.35571 0.36028 0.36644 0.36916 0.37676 0.38082 0.38463 0.39174 0.40574 0.40863 0.41856 0.43454 0.44253 0.45520 0.45919 0.46701 0.47266 0.48460 0.48991 0.50794 0.51563 0.52419 0.52994 0.53809 0.54949 0.55235 0.56511 0.57984 0.58363 0.59329 0.60187 0.60821 0.61863 0.62579 0.63249 0.63921 0.64591 0.65338 0.66098 0.67487 0.68107 0.68726 0.69437 0.69837 0.70979 0.71488 0.72266 0.72342 0.73685 0.74756 0.75451 0.75847 0.77497 0.78113 0.78274 0.80283 0.80901 0.83146 0.83978 0.85739 0.86064 0.88361 0.88526 0.89568 0.89923 0.90676 0.91742 0.92715 0.94243 0.95430 0.96257 0.97143 0.98030 0.98829 1.00838 1.01081 1.02930 1.03255 1.03822 1.04621 1.05515 1.07555 1.09157 1.09706 1.11232 1.12895 1.14934 1.15350 1.16750 1.18763 1.18915 1.21475 1.22314 1.22471 1.26638 1.29658 1.29928 1.32046 1.34163 1.35655 1.37375 1.38361 1.39966 1.40280 1.40776 1.41584 1.42186 1.42372 1.44114 1.45258 1.45603 1.46393 1.47289 1.48541 1.49404 1.49729 1.51460 1.51948 1.52273 1.52513 1.53651 1.54076 1.55456 1.56411 1.58227 1.58712 1.60331 1.61643 1.63729 1.65264 1.66236 1.67347 1.67593 1.69278 1.70453 1.72003 1.72861 1.74801 1.77134 1.77559 1.78716 1.79620 1.81432 1.82859 1.85650 1.86810 1.89509 1.90365 1.91937 1.92442 1.93147 1.95802 1.96547 1.97224 1.97924 2.00275 2.01475 2.05391 2.05501 2.07488 2.07774 2.10438 2.12061 2.12387 2.12764 2.14951 2.15903 2.16836 2.17545 2.19456 2.24938 2.27098 2.27671 2.29321 2.33385 2.36658 2.38025 2.39136 2.42226 2.43210 2.43360 2.47405 2.48245 2.49962 2.50417 2.53845 2.54354 2.55210 2.56916 2.58761 2.59477 2.62159 2.64003 2.66349 2.68350 2.70914 2.72041 2.74431 2.75440 2.77937 2.79660 2.79684 2.81967 2.82289 2.84464 2.84915 2.86208 2.87795 2.90257 2.90697 2.92209 2.92830 2.94160 2.94857 2.96883 2.97436 2.97585 2.98885 3.01329 3.03297 3.03767 3.06532 3.15371 3.16730 3.19375 3.22576 3.28013 3.33231 3.36613 3.40646 3.46875 3.48720 3.53000 3.56906 3.62409 3.68645 3.69637 3.69728 3.71692 3.73252 3.73641 3.75560 3.76055 3.77255 3.77968 3.78551 3.85945 3.89559 3.92341 3.93875 3.95092 3.95553 4.00077 4.02268 4.06095 4.07359 4.10138 4.12165 4.16308 4.19934 4.26878 4.37977 4.47933 4.55704 4.68811 4.69901 4.89932 4.92479 5.05323 5.06957 5.18898 5.20496 6.29461 6.32891 6.34786 6.36897 6.38289 6.41102 6.46076 6.72596 6.74566 8.13326 17.36346 17.37454 17.48330 23.50064 23.66309 23.77615 23.86674 23.88709 23.94078 23.97109 24.02134 24.09672 24.35666 35.54700 35.64488 35.90209 49.87459 66.73296 66.74888 66.81768 189.27880 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.154346 -0.083480 -0.148242 -0.080506 -0.072027 -0.054204 0.030213 -0.315330 -0.546913 0.790340 -0.589237 -0.604987 -0.192989 -0.323295 -0.107582 -0.796342 0.863939 0.094478 0.228691 0.202336 0.191779 0.167457 0.222023 0.245024 0.249730 0.172941 0.136354 0.165481 0.00000 -0.0486 -4.8717 1.3926 5.0671 -145.9572 -119.1910 -106.1270 19.6133 -1.2551 4.8320 -22.1988 4.5674 17.6314 19.6133 -1.2551 4.8320 99.6836 -72.2955 -3.9736 50.5895 -20.0388 0.2978 0.8722 -11.8425 -3.4426 -11.2985 -5923.0974 -1282.6272 -692.3360 93.6476 -21.8990 244.5892 18.8186 -26.5409 20.1131 -1207.8569 -964.1566 -296.5491 38.4085 0.5935 38.6905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2023-11-02T00:00:00.000 0 Wavefunction Sulfoxaflor CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.5028405 RMSD=1.999e-09 Dipole=-0.0453251,-1.9800523,0.2269455 Quadrupole=-16.0751131,2.0863361,13.988777,14.8084243,1.6812035,1.7174882 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.8778714497 -0.492915975 -0.4689801106 0 4.0149542762 -0.4701557715 -1.4115243794 0 4.1338582366 1.328795259 -0.1938489507 0 4.5242700295 -0.6169520941 0.6965983536 0 -4.2436842392 -0.893375484 -0.0952730188 0 -2.5801162012 0.9250724954 -1.1078509293 0 1.8265862073 -1.3610907528 0.1824505764 0 -2.8348476845 3.0126636853 0.2211171801 0 -1.7932894957 -0.8256987014 1.0379861437 0 -0.3573095526 -0.5049533807 0.7409759594 0 -2.4156729112 -0.106970046 2.2385897161 0 -2.2313442339 -1.5684121094 -1.7528195899 0 0.1380544527 0.8011425901 0.7105832412 0 0.5422237938 -1.5450183808 0.4711270678 0 1.4806022834 1.0074550264 0.4117545301 0 2.2738752173 -0.1066409476 0.1538627638 0 3.746711252 0.0329492979 -0.1903115506 0 -2.7563556565 2.0171929268 -0.3754756848 0 -1.9195443295 -1.9065245697 1.1506254022 0 -2.3618800649 0.9769564534 2.1441150149 0 -3.4611696288 -0.3934036538 2.35481834 0 -1.8676177286 -0.4057890671 3.1348822449 0 -2.3923313013 -2.5956659241 -1.429318795 0 -2.8157952451 -1.3440394524 -2.6440716589 0 -1.1786222735 -1.3447778384 -1.9108456018 0 -0.5061174308 1.6501014847 0.9041308412 0 0.2044526248 -2.5787214414 0.4960103683 0 1.8975207143 2.0043779611 0.3747668854 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H10F3N3OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8779,-.4929,-.469;4.015,-.4702,-1.4115;4.1339,1.3288,-.1938;4.5243,-.617,.6966;-4.2437,-.8934,-.0953;-2.5801,.9251,-1.1079;1.8266,-1.3611,.1825;-2.8348,3.0127,.2211;-1.7933,-.8257,1.038;-.3573,-.505,.741;-2.4157,-.107,2.2386;-2.2313,-1.5684,-1.7528;.1381,.8011,.7106;.5422,-1.545,.4711;1.4806,1.0075,.4118;2.2739,-.1066,.1539;3.7467,.0329,-.1903;-2.7564,2.0172,-.3755;-1.9195,-1.9065,1.1506;-2.3619,.977,2.1441;-3.4612,-.3934,2.3548;-1.8676,-.4058,3.1349;-2.3923,-2.5957,-1.4293;-2.8158,-1.344,-2.6441;-1.1786,-1.3448,-1.9108;-.5061,1.6501,.9041;.2045,-2.5787,.496;1.8975,2.0044,.3748; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/gas/CONF13/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Sulfoxaflor CONF13 gas 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 482 A 464 A 464 742 482 71 71 1508.3847739408 28 28 28 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 -0.0336744449 0.000000 6.957008 0.000000 7.249737 2.175568 0.000000 7.494375 2.173737 2.175144 0.000000 1.471553 8.373574 8.667813 8.807979 0.000000 1.583510 6.747876 6.787919 7.490406 2.664494 0.000000 4.828044 2.850171 3.563789 2.845275 6.094594 5.129371 0.000000 3.573118 7.855911 7.181258 8.219295 4.164381 2.487786 6.392198 0.000000 1.886269 6.313653 6.425756 6.330220 2.700609 2.879047 3.757936 4.060190 0.000000 2.795956 4.873516 4.940356 4.883066 3.994257 3.225524 2.411291 4.333830 1.501043 0.000000 2.773719 7.403256 7.132639 7.127456 3.067079 3.505826 4.878247 3.738719 1.531464 2.576451 0.000000 1.795253 6.351291 7.165194 7.248672 2.693074 2.599056 4.500561 5.024629 2.920978 3.295750 4.254543 0.000000 3.487372 4.598901 4.130722 4.609780 4.766595 3.272692 2.793800 3.737452 2.546349 1.397210 3.111430 4.158989 0.000000 3.699699 4.093845 4.647670 4.094977 4.863164 4.282934 1.329192 5.677991 2.508659 1.401326 3.733773 3.555160 2.392731 0.000000 4.692878 3.454073 2.740398 3.461755 6.052908 4.336522 2.404640 4.762385 3.804075 2.402850 4.445248 5.009892 1.390790 2.720147 0.000000 5.203618 2.369375 2.375062 2.370497 6.569597 5.120311 1.332114 5.986120 4.223807 2.725158 5.132051 5.105802 2.386575 2.273368 1.391761 0.000000 6.651262 1.347750 1.352447 1.346692 8.044472 6.454960 2.401912 7.236359 5.739129 4.242596 6.625264 6.383019 3.797912 3.632661 2.539172 1.518943 0.000000 2.514787 7.287725 6.926899 7.816366 3.280559 1.326711 5.720790 1.163205 3.317741 3.655559 3.385479 3.876761 3.322034 4.928155 4.426185 5.485808 6.801572 0.000000 2.353678 6.621634 6.994182 6.587251 2.824953 3.681713 3.907474 5.089222 1.093989 2.138409 2.160603 2.939648 3.429112 2.579284 4.538524 4.670962 6.137273 4.292412 0.000000 3.042209 7.443166 6.912632 7.214909 3.471914 3.259693 5.182455 2.840022 2.190064 2.860622 1.089365 4.656398 2.887143 4.194409 4.215053 5.159992 6.607237 2.754277 3.081744 0.000000 2.885130 8.371598 8.194274 8.158855 2.620162 3.808505 5.797927 4.067709 2.168583 3.500125 1.090237 4.445875 4.133384 4.571834 5.491722 6.149567 7.655913 3.709750 2.473100 1.769384 0.000000 3.743799 7.434959 7.078626 6.844417 4.039472 4.503291 4.824583 4.594712 2.139818 2.832252 1.092244 5.037223 3.369960 3.768391 4.541284 5.111549 6.539885 4.356984 2.488409 1.771412 1.774278 0.000000 2.362109 6.750661 7.714851 7.501614 2.846924 3.540368 4.682013 5.862859 3.095033 3.636285 4.432573 1.088954 4.745560 3.650639 5.601040 5.520434 6.792098 4.745689 2.711928 5.053117 4.506891 5.089481 0.000000 2.336512 6.995855 7.838707 8.097240 2.956068 2.750343 5.435184 5.214454 3.856390 4.266939 5.052803 1.089154 4.957897 4.584882 5.772922 5.938378 7.140275 4.055606 3.939465 5.340393 5.129241 5.930907 1.794858 0.000000 2.385811 5.290324 6.190195 6.312802 3.590915 2.785894 3.662435 5.125977 3.056610 2.900348 4.503363 1.087754 3.634625 2.945369 4.242516 4.209007 5.396043 4.018638 3.199551 4.820089 4.930621 5.178396 1.808225 1.793866 0.000000 3.478962 5.504347 4.778930 5.521540 4.630064 2.979129 3.876804 2.783176 2.793621 2.166339 2.917959 4.516041 1.083120 3.390472 2.145340 3.373041 4.679694 2.614521 3.835117 2.331210 3.874628 3.325150 5.198974 5.185483 4.164812 0.000000 3.844803 4.754436 5.584337 4.748642 4.793321 4.754237 2.052379 6.369969 2.712527 2.162429 4.001399 3.465699 3.387319 1.087773 3.807403 3.242030 4.454151 5.536091 2.322010 4.684566 4.654843 3.997344 3.232718 4.528405 3.037839 4.307484 0.000000 5.454609 3.714523 2.404359 3.724884 6.806784 4.838625 3.371705 4.841029 4.698007 3.393392 5.151239 5.859947 2.157839 3.800570 1.081224 2.155654 2.761404 4.713979 5.519701 4.725324 6.195605 5.253895 6.543543 6.522318 5.089551 2.486607 4.887328 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7717,-.57,-.4261;4.1259,-.5999,-1.3328;4.2121,1.3757,-.4256;4.624,-.3921,.7729;-4.1341,-.924,.0027;-2.4897,.7286,-1.2874;1.9403,-1.2502,.377;-2.7819,3.0015,-.3191;-1.692,-.6356,1.1192;-.2588,-.3466,.7793;-2.3319,.2606,2.1835;-2.1022,-1.8314,-1.5141;.2184,.9441,.5374;.6568,-1.4034,.6869;1.5598,1.1186,.2141;2.3702,-.0109,.1452;3.843,.0923,-.2115;-2.6858,1.9231,-.7444;-1.8039,-1.6852,1.4068;-2.2926,1.3152,1.913;-3.374,-.0183,2.341;-1.7854,.1207,3.1187;-2.2508,-2.7941,-1.0274;-2.6841,-1.7646,-2.4323;-1.0517,-1.6211,-1.7024;-.4387,1.8037,.5868;.3333,-2.4239,.8793;1.963,2.1021,.016; 0.7956348 0.1922886 0.1811154 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= 464 RedAO= T EigKep= 1.45D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 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= 477 477 477 477 477 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.50284053079 -1324.50284053 1 1.320655044965e+03 -6.134371131801e+03 1.980862146810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246251395 LenY= 4246018589 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 4.3003 288.32 0.0081 0.000 71 72 0.70137 -1324.34480819 2 Singlet-A 4.6701 265.48 0.0189 0.000 69 72 0.63179 70 72 -0.29657 3 Singlet-A 4.8059 257.98 0.0256 0.000 69 72 0.25393 70 72 0.48559 71 73 0.44035 4 Singlet-A 4.8411 256.11 0.0315 0.000 69 72 -0.16684 70 72 -0.40100 71 73 0.54814 5 Singlet-A 5.0623 244.92 0.0008 0.000 69 73 0.64802 70 73 -0.26067 6 Singlet-A 5.1955 238.64 0.0069 0.000 67 72 0.20548 67 73 0.12682 68 72 -0.31659 68 73 0.10851 69 73 0.24440 70 73 0.51094 7 Singlet-A 5.4755 226.44 0.1134 0.000 67 73 -0.17986 68 72 0.47594 68 73 -0.23404 69 73 0.11427 70 73 0.38468 8 Singlet-A 5.7728 214.77 0.0912 0.000 67 72 0.43456 68 72 0.32732 68 73 0.41150 9 Singlet-A 5.9207 209.41 0.0049 0.000 71 74 0.62232 71 75 -0.12050 71 76 0.19726 71 77 -0.16161 71 78 -0.10832 10 Singlet-A 6.0793 203.95 0.0099 0.000 70 76 -0.10750 71 75 0.55327 71 76 0.24333 71 79 0.24135 PT11495.400S Thu Nov 2 13:28:50 2023 -89.08139 -24.73077 -24.72599 -24.72591 -19.15646 -14.36086 -14.35834 -14.30052 -10.44726 -10.27272 -10.26796 -10.25826 -10.25453 -10.24537 -10.23768 -10.23672 -10.23091 -10.20923 -8.14893 -6.11133 -6.11003 -6.10965 -1.33510 -1.24793 -1.24488 -1.11982 -1.00341 -0.98349 -0.90206 -0.88499 -0.84423 -0.82806 -0.80910 -0.74461 -0.71499 -0.69048 -0.68728 -0.65458 -0.61363 -0.61305 -0.61022 -0.58127 -0.55574 -0.54102 -0.53064 -0.51706 -0.50328 -0.49116 -0.48823 -0.48609 -0.47794 -0.46978 -0.46332 -0.45166 -0.44636 -0.44475 -0.43500 -0.43147 -0.42972 -0.41600 -0.41160 -0.40562 -0.39612 -0.36840 -0.36274 -0.35396 -0.33357 -0.31530 -0.31067 -0.29218 -0.27676 -0.09217 -0.07498 -0.03077 -0.01878 -0.00928 -0.00462 -0.00029 0.00357 0.01382 0.01984 0.02833 0.03146 0.03608 0.03932 0.04068 0.04573 0.05280 0.05859 0.06189 0.06308 0.06996 0.07135 0.08158 0.08302 0.08628 0.09062 0.09315 0.09677 0.10142 0.10528 0.10854 0.11281 0.11428 0.11574 0.12000 0.12311 0.12869 0.13133 0.13680 0.14673 0.14764 0.15168 0.15725 0.16137 0.16685 0.16903 0.17166 0.17299 0.17490 0.17927 0.18398 0.18640 0.19282 0.19573 0.19955 0.20212 0.20411 0.21076 0.21731 0.22012 0.22322 0.22547 0.23158 0.23516 0.24095 0.24471 0.24857 0.25066 0.25430 0.25749 0.26954 0.27570 0.27772 0.28149 0.28321 0.28776 0.29209 0.29855 0.30134 0.30659 0.30849 0.31499 0.31870 0.32920 0.33424 0.33857 0.34110 0.34466 0.34930 0.35454 0.35571 0.36028 0.36644 0.36916 0.37676 0.38082 0.38463 0.39174 0.40574 0.40863 0.41856 0.43454 0.44253 0.45520 0.45919 0.46701 0.47266 0.48460 0.48991 0.50794 0.51563 0.52419 0.52994 0.53809 0.54949 0.55235 0.56511 0.57984 0.58363 0.59329 0.60187 0.60821 0.61863 0.62579 0.63249 0.63921 0.64591 0.65338 0.66098 0.67487 0.68107 0.68726 0.69437 0.69837 0.70979 0.71488 0.72266 0.72342 0.73685 0.74756 0.75451 0.75847 0.77497 0.78113 0.78274 0.80283 0.80901 0.83146 0.83978 0.85739 0.86064 0.88361 0.88526 0.89568 0.89923 0.90676 0.91742 0.92715 0.94243 0.95430 0.96257 0.97143 0.98030 0.98829 1.00838 1.01081 1.02930 1.03255 1.03822 1.04621 1.05515 1.07555 1.09157 1.09706 1.11232 1.12895 1.14934 1.15350 1.16750 1.18763 1.18915 1.21475 1.22314 1.22471 1.26638 1.29658 1.29928 1.32046 1.34163 1.35655 1.37375 1.38361 1.39966 1.40280 1.40776 1.41584 1.42186 1.42372 1.44114 1.45258 1.45603 1.46393 1.47289 1.48541 1.49404 1.49729 1.51460 1.51948 1.52273 1.52513 1.53651 1.54076 1.55456 1.56411 1.58227 1.58712 1.60331 1.61643 1.63729 1.65264 1.66236 1.67347 1.67593 1.69278 1.70453 1.72003 1.72861 1.74801 1.77134 1.77559 1.78716 1.79620 1.81432 1.82859 1.85650 1.86810 1.89509 1.90365 1.91937 1.92442 1.93147 1.95802 1.96547 1.97224 1.97924 2.00275 2.01475 2.05391 2.05501 2.07488 2.07774 2.10438 2.12061 2.12387 2.12764 2.14951 2.15903 2.16836 2.17545 2.19456 2.24938 2.27098 2.27671 2.29321 2.33385 2.36658 2.38025 2.39136 2.42226 2.43210 2.43360 2.47405 2.48245 2.49962 2.50417 2.53845 2.54354 2.55210 2.56916 2.58761 2.59477 2.62159 2.64003 2.66349 2.68350 2.70914 2.72041 2.74431 2.75440 2.77937 2.79660 2.79684 2.81967 2.82289 2.84464 2.84915 2.86208 2.87795 2.90257 2.90697 2.92209 2.92830 2.94160 2.94857 2.96883 2.97436 2.97585 2.98885 3.01329 3.03297 3.03767 3.06532 3.15371 3.16730 3.19375 3.22576 3.28013 3.33231 3.36613 3.40646 3.46875 3.48720 3.53000 3.56906 3.62409 3.68645 3.69637 3.69728 3.71692 3.73252 3.73641 3.75560 3.76055 3.77255 3.77968 3.78551 3.85945 3.89559 3.92341 3.93875 3.95092 3.95553 4.00077 4.02268 4.06095 4.07359 4.10138 4.12165 4.16308 4.19934 4.26878 4.37977 4.47933 4.55704 4.68811 4.69901 4.89932 4.92479 5.05323 5.06957 5.18898 5.20496 6.29461 6.32891 6.34786 6.36897 6.38289 6.41102 6.46076 6.72596 6.74566 8.13326 17.36346 17.37454 17.48330 23.50064 23.66309 23.77615 23.86674 23.88709 23.94078 23.97109 24.02134 24.09672 24.35666 35.54700 35.64488 35.90209 49.87459 66.73296 66.74888 66.81768 189.27880 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.154346 -0.083480 -0.148242 -0.080506 -0.072027 -0.054204 0.030213 -0.315330 -0.546913 0.790340 -0.589237 -0.604987 -0.192989 -0.323295 -0.107582 -0.796342 0.863939 0.094478 0.228691 0.202336 0.191779 0.167457 0.222023 0.245024 0.249730 0.172941 0.136354 0.165481 0.00000 -0.0486 -4.8717 1.3926 5.0671 -145.9572 -119.1910 -106.1270 19.6133 -1.2551 4.8320 -22.1988 4.5674 17.6314 19.6133 -1.2551 4.8320 99.6836 -72.2955 -3.9736 50.5895 -20.0388 0.2978 0.8722 -11.8425 -3.4426 -11.2985 -5923.0974 -1282.6272 -692.3360 93.6476 -21.8990 244.5892 18.8186 -26.5409 20.1131 -1207.8569 -964.1566 -296.5491 38.4085 0.5935 38.6905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2023-11-02T00:00:00.000 0 Electronic spectrum Sulfoxaflor CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.5028405 RMSD=3.518e-09 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.8778714497 -0.492915975 -0.4689801106 0 4.0149542762 -0.4701557715 -1.4115243794 0 4.1338582366 1.328795259 -0.1938489507 0 4.5242700295 -0.6169520941 0.6965983536 0 -4.2436842392 -0.893375484 -0.0952730188 0 -2.5801162012 0.9250724954 -1.1078509293 0 1.8265862073 -1.3610907528 0.1824505764 0 -2.8348476845 3.0126636853 0.2211171801 0 -1.7932894957 -0.8256987014 1.0379861437 0 -0.3573095526 -0.5049533807 0.7409759594 0 -2.4156729112 -0.106970046 2.2385897161 0 -2.2313442339 -1.5684121094 -1.7528195899 0 0.1380544527 0.8011425901 0.7105832412 0 0.5422237938 -1.5450183808 0.4711270678 0 1.4806022834 1.0074550264 0.4117545301 0 2.2738752173 -0.1066409476 0.1538627638 0 3.746711252 0.0329492979 -0.1903115506 0 -2.7563556565 2.0171929268 -0.3754756848 0 -1.9195443295 -1.9065245697 1.1506254022 0 -2.3618800649 0.9769564534 2.1441150149 0 -3.4611696288 -0.3934036538 2.35481834 0 -1.8676177286 -0.4057890671 3.1348822449 0 -2.3923313013 -2.5956659241 -1.429318795 0 -2.8157952451 -1.3440394524 -2.6440716589 0 -1.1786222735 -1.3447778384 -1.9108456018 0 -0.5061174308 1.6501014847 0.9041308412 0 0.2044526248 -2.5787214414 0.4960103683 0 1.8975207143 2.0043779611 0.3747668854 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H10F3N3OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8779,-.4929,-.469;4.015,-.4702,-1.4115;4.1339,1.3288,-.1938;4.5243,-.617,.6966;-4.2437,-.8934,-.0953;-2.5801,.9251,-1.1079;1.8266,-1.3611,.1825;-2.8348,3.0127,.2211;-1.7933,-.8257,1.038;-.3573,-.505,.741;-2.4157,-.107,2.2386;-2.2313,-1.5684,-1.7528;.1381,.8011,.7106;.5422,-1.545,.4711;1.4806,1.0075,.4118;2.2739,-.1066,.1539;3.7467,.0329,-.1903;-2.7564,2.0172,-.3755;-1.9195,-1.9065,1.1506;-2.3619,.977,2.1441;-3.4612,-.3934,2.3548;-1.8676,-.4058,3.1349;-2.3923,-2.5957,-1.4293;-2.8158,-1.344,-2.6441;-1.1786,-1.3448,-1.9108;-.5061,1.6501,.9041;.2045,-2.5787,.496;1.8975,2.0044,.3748; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/gas/CONF13/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Sulfoxaflor CONF13 gas 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 32 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 908 A 800 A 800 1168 908 71 71 1508.3847739408 28 28 28 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 -0.0336744449 0.000000 6.957008 0.000000 7.249737 2.175568 0.000000 7.494375 2.173737 2.175144 0.000000 1.471553 8.373574 8.667813 8.807979 0.000000 1.583510 6.747876 6.787919 7.490406 2.664494 0.000000 4.828044 2.850171 3.563789 2.845275 6.094594 5.129371 0.000000 3.573118 7.855911 7.181258 8.219295 4.164381 2.487786 6.392198 0.000000 1.886269 6.313653 6.425756 6.330220 2.700609 2.879047 3.757936 4.060190 0.000000 2.795956 4.873516 4.940356 4.883066 3.994257 3.225524 2.411291 4.333830 1.501043 0.000000 2.773719 7.403256 7.132639 7.127456 3.067079 3.505826 4.878247 3.738719 1.531464 2.576451 0.000000 1.795253 6.351291 7.165194 7.248672 2.693074 2.599056 4.500561 5.024629 2.920978 3.295750 4.254543 0.000000 3.487372 4.598901 4.130722 4.609780 4.766595 3.272692 2.793800 3.737452 2.546349 1.397210 3.111430 4.158989 0.000000 3.699699 4.093845 4.647670 4.094977 4.863164 4.282934 1.329192 5.677991 2.508659 1.401326 3.733773 3.555160 2.392731 0.000000 4.692878 3.454073 2.740398 3.461755 6.052908 4.336522 2.404640 4.762385 3.804075 2.402850 4.445248 5.009892 1.390790 2.720147 0.000000 5.203618 2.369375 2.375062 2.370497 6.569597 5.120311 1.332114 5.986120 4.223807 2.725158 5.132051 5.105802 2.386575 2.273368 1.391761 0.000000 6.651262 1.347750 1.352447 1.346692 8.044472 6.454960 2.401912 7.236359 5.739129 4.242596 6.625264 6.383019 3.797912 3.632661 2.539172 1.518943 0.000000 2.514787 7.287725 6.926899 7.816366 3.280559 1.326711 5.720790 1.163205 3.317741 3.655559 3.385479 3.876761 3.322034 4.928155 4.426185 5.485808 6.801572 0.000000 2.353678 6.621634 6.994182 6.587251 2.824953 3.681713 3.907474 5.089222 1.093989 2.138409 2.160603 2.939648 3.429112 2.579284 4.538524 4.670962 6.137273 4.292412 0.000000 3.042209 7.443166 6.912632 7.214909 3.471914 3.259693 5.182455 2.840022 2.190064 2.860622 1.089365 4.656398 2.887143 4.194409 4.215053 5.159992 6.607237 2.754277 3.081744 0.000000 2.885130 8.371598 8.194274 8.158855 2.620162 3.808505 5.797927 4.067709 2.168583 3.500125 1.090237 4.445875 4.133384 4.571834 5.491722 6.149567 7.655913 3.709750 2.473100 1.769384 0.000000 3.743799 7.434959 7.078626 6.844417 4.039472 4.503291 4.824583 4.594712 2.139818 2.832252 1.092244 5.037223 3.369960 3.768391 4.541284 5.111549 6.539885 4.356984 2.488409 1.771412 1.774278 0.000000 2.362109 6.750661 7.714851 7.501614 2.846924 3.540368 4.682013 5.862859 3.095033 3.636285 4.432573 1.088954 4.745560 3.650639 5.601040 5.520434 6.792098 4.745689 2.711928 5.053117 4.506891 5.089481 0.000000 2.336512 6.995855 7.838707 8.097240 2.956068 2.750343 5.435184 5.214454 3.856390 4.266939 5.052803 1.089154 4.957897 4.584882 5.772922 5.938378 7.140275 4.055606 3.939465 5.340393 5.129241 5.930907 1.794858 0.000000 2.385811 5.290324 6.190195 6.312802 3.590915 2.785894 3.662435 5.125977 3.056610 2.900348 4.503363 1.087754 3.634625 2.945369 4.242516 4.209007 5.396043 4.018638 3.199551 4.820089 4.930621 5.178396 1.808225 1.793866 0.000000 3.478962 5.504347 4.778930 5.521540 4.630064 2.979129 3.876804 2.783176 2.793621 2.166339 2.917959 4.516041 1.083120 3.390472 2.145340 3.373041 4.679694 2.614521 3.835117 2.331210 3.874628 3.325150 5.198974 5.185483 4.164812 0.000000 3.844803 4.754436 5.584337 4.748642 4.793321 4.754237 2.052379 6.369969 2.712527 2.162429 4.001399 3.465699 3.387319 1.087773 3.807403 3.242030 4.454151 5.536091 2.322010 4.684566 4.654843 3.997344 3.232718 4.528405 3.037839 4.307484 0.000000 5.454609 3.714523 2.404359 3.724884 6.806784 4.838625 3.371705 4.841029 4.698007 3.393392 5.151239 5.859947 2.157839 3.800570 1.081224 2.155654 2.761404 4.713979 5.519701 4.725324 6.195605 5.253895 6.543543 6.522318 5.089551 2.486607 4.887328 0.000000 C10H10F3N3OS 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 0 267.18670959999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;2;3;4;6;7;8;5;1;19;20;21;22;23;24;25;26;27;28/rA:28nS0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7717,-.57,-.4261;4.1259,-.5999,-1.3328;4.2121,1.3757,-.4256;4.624,-.3921,.7729;-4.1341,-.924,.0027;-2.4897,.7286,-1.2874;1.9403,-1.2502,.377;-2.7819,3.0015,-.3191;-1.692,-.6356,1.1192;-.2588,-.3466,.7793;-2.3319,.2606,2.1835;-2.1022,-1.8314,-1.5141;.2184,.9441,.5374;.6568,-1.4034,.6869;1.5598,1.1186,.2141;2.3702,-.0109,.1452;3.843,.0923,-.2115;-2.6858,1.9231,-.7444;-1.8039,-1.6852,1.4068;-2.2926,1.3152,1.913;-3.374,-.0183,2.341;-1.7854,.1207,3.1187;-2.2508,-2.7941,-1.0274;-2.6841,-1.7646,-2.4323;-1.0517,-1.6211,-1.7024;-.4387,1.8037,.5868;.3333,-2.4239,.8793;1.963,2.1021,.016; 0.7956348 0.1922886 0.1811154 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= 800 RedAO= T EigKep= 1.08D-06 NBF= 800 NBsUse= 799 1.00D-06 EigRej= 9.69D-07 NBFU= 799 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= 897 897 897 897 897 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.50551622789 -1324.55486709396 -0.049350866071 -1324.60108551146 -0.046218417503 -1324.60542729864 -0.004341787178 -1324.60566225351 -0.000234954873 -1324.60571353502 -0.000051281510 -1324.60571818633 -0.000004651307 -1324.60571903217 -0.000000845841 -1324.60571909657 -0.000000064400 -1324.60571910428 -0.000000007707 -1324.60571910452 -0.000000000243 -1324.60571910449 0.000000000032 -1324.60571910445 0.000000000035 -1324.60571910 13 1.320209341665e+03 -6.134799535481e+03 1.981633375216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245053935 LenY= 4244228563 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. PT14127.600S Thu Nov 2 13:38:42 2023 -89.06697 -24.72801 -24.72378 -24.72368 -19.15601 -14.35746 -14.35740 -14.29790 -10.44146 -10.26769 -10.26330 -10.25392 -10.24964 -10.24109 -10.23595 -10.23247 -10.22678 -10.20540 -8.12919 -6.09148 -6.09112 -6.09066 -1.32856 -1.24268 -1.24005 -1.10752 -0.99803 -0.97656 -0.89669 -0.87994 -0.83950 -0.82255 -0.80434 -0.74058 -0.70990 -0.68598 -0.68269 -0.64920 -0.60955 -0.60928 -0.60580 -0.57546 -0.55056 -0.53504 -0.52644 -0.51227 -0.49967 -0.48865 -0.48570 -0.48332 -0.47506 -0.46634 -0.46080 -0.44854 -0.44370 -0.44204 -0.43184 -0.42880 -0.42816 -0.41411 -0.40970 -0.40221 -0.39455 -0.36782 -0.36170 -0.35350 -0.33117 -0.31270 -0.30819 -0.29123 -0.27660 -0.08916 -0.07256 -0.03040 -0.01834 -0.00792 -0.00370 0.00039 0.00412 0.01362 0.01948 0.02758 0.03138 0.03537 0.03834 0.04003 0.04453 0.05297 0.05770 0.06059 0.06201 0.06905 0.06986 0.07990 0.08198 0.08508 0.09071 0.09231 0.09701 0.10095 0.10343 0.10779 0.11048 0.11228 0.11386 0.11853 0.12213 0.12579 0.12903 0.13648 0.14361 0.14499 0.14921 0.15549 0.15897 0.16404 0.16551 0.16725 0.16924 0.17170 0.17622 0.17948 0.18315 0.19064 0.19152 0.19556 0.19855 0.20154 0.20611 0.21178 0.21424 0.21806 0.22183 0.22598 0.22757 0.23209 0.23506 0.24239 0.24335 0.24576 0.24980 0.25856 0.26499 0.26754 0.26985 0.27204 0.27812 0.28151 0.28319 0.29065 0.29337 0.29898 0.30276 0.30715 0.31198 0.31599 0.32298 0.32588 0.33079 0.33149 0.33549 0.33839 0.34078 0.34550 0.34944 0.35197 0.35696 0.36011 0.36035 0.36587 0.37370 0.38416 0.38455 0.39103 0.39463 0.39776 0.40239 0.40833 0.41820 0.42073 0.42393 0.42926 0.43140 0.44625 0.44815 0.45773 0.46080 0.47151 0.47396 0.48197 0.48254 0.49177 0.50047 0.50720 0.50928 0.51535 0.51742 0.52492 0.53294 0.54369 0.54606 0.55138 0.55789 0.55931 0.56369 0.57019 0.57631 0.58000 0.58514 0.58698 0.59674 0.59989 0.60813 0.61189 0.61409 0.61938 0.62638 0.62989 0.63626 0.63967 0.64495 0.64910 0.65345 0.65855 0.66242 0.67318 0.68162 0.68919 0.69812 0.70015 0.70646 0.71068 0.71553 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1.58393 1.59068 1.59819 1.61049 1.61701 1.63181 1.64061 1.64892 1.64952 1.67206 1.67586 1.68670 1.69277 1.70200 1.70368 1.71874 1.73164 1.73288 1.74221 1.75134 1.76268 1.76388 1.77365 1.80113 1.81403 1.83154 1.84017 1.84143 1.84875 1.87255 1.88643 1.88856 1.92035 1.92292 1.92459 1.94420 1.96020 1.97009 1.98533 1.99920 2.00396 2.01379 2.02340 2.03870 2.04124 2.05333 2.06217 2.06943 2.08760 2.09120 2.10546 2.11834 2.13368 2.15557 2.16468 2.16640 2.19676 2.20430 2.22596 2.22789 2.24109 2.24860 2.26567 2.28429 2.29241 2.30377 2.31784 2.33851 2.34734 2.37454 2.39507 2.41363 2.42291 2.42940 2.43537 2.45320 2.47517 2.47973 2.48551 2.49801 2.51648 2.52626 2.56247 2.57987 2.58086 2.59407 2.60964 2.63127 2.66154 2.67666 2.69687 2.72587 2.73531 2.74930 2.76276 2.78275 2.79225 2.79943 2.80892 2.81581 2.82420 2.84545 2.84924 2.85791 2.88169 2.89253 2.90142 2.91205 2.91573 2.93102 2.93408 2.94376 2.96115 2.96373 2.97999 2.98342 2.99770 3.00767 3.01147 3.02105 3.03602 3.04675 3.04916 3.07007 3.07534 3.08933 3.10084 3.11489 3.12414 3.12934 3.14045 3.15257 3.15329 3.16843 3.18931 3.19735 3.21540 3.22099 3.22901 3.23525 3.23917 3.25095 3.27188 3.28436 3.31552 3.32404 3.34016 3.34641 3.35224 3.35715 3.36547 3.37513 3.38298 3.39141 3.41764 3.43089 3.44079 3.46893 3.49556 3.50389 3.51191 3.53029 3.53080 3.54444 3.55837 3.56739 3.57514 3.58059 3.58992 3.61222 3.62976 3.65014 3.66228 3.67578 3.67801 3.68068 3.68565 3.68814 3.69210 3.70307 3.71604 3.73108 3.76637 3.77265 3.78576 3.82213 3.83143 3.85576 3.87298 3.88288 3.89888 3.92170 3.93702 3.96008 3.96689 3.98087 4.00246 4.05983 4.07772 4.09071 4.10043 4.11259 4.14498 4.16684 4.17170 4.18748 4.20913 4.21631 4.21801 4.24063 4.24768 4.25908 4.27847 4.28319 4.29820 4.31651 4.32137 4.34335 4.35400 4.37404 4.38158 4.38811 4.39449 4.40561 4.41570 4.43754 4.45520 4.46022 4.46275 4.47849 4.48852 4.51250 4.52509 4.53071 4.56190 4.56989 4.58283 4.59954 4.60226 4.62371 4.63598 4.64369 4.65993 4.67683 4.68320 4.69262 4.70693 4.71177 4.72364 4.73658 4.73944 4.75528 4.76590 4.79679 4.84321 4.86005 4.87098 4.88106 4.89534 4.90159 4.91528 4.92070 4.93850 4.96954 5.00401 5.01004 5.03290 5.05550 5.08447 5.10758 5.14718 5.15896 5.16569 5.17726 5.18234 5.19041 5.22383 5.24649 5.31365 5.34989 5.37272 5.40865 5.41727 5.47856 5.53208 5.60652 5.66920 5.67839 5.68546 5.69479 5.78461 5.79016 5.79857 5.84359 5.88052 5.90109 6.00098 6.05278 6.10769 6.12873 6.21059 6.32369 6.36858 6.45566 6.49894 6.51308 6.52485 6.55307 6.58142 6.58725 6.59603 6.59721 6.61418 6.62723 6.63705 6.70272 6.70615 6.71847 6.73186 6.77696 6.78414 6.82969 6.83886 6.85189 6.87469 6.89650 6.94140 7.05538 7.06520 7.07369 7.10861 7.12594 7.15134 7.16363 7.18455 7.19741 7.22510 7.24768 7.27147 7.28217 7.29301 7.30392 7.34750 7.35583 7.37062 7.39114 7.41367 7.42378 7.44766 7.47220 7.48180 7.50947 7.51918 7.55089 7.55625 7.59952 7.64932 7.68547 7.69104 7.71341 7.74796 7.77343 7.80558 7.81793 7.83844 7.85712 7.90030 7.95314 7.99214 8.04070 8.05610 8.09006 8.10044 8.19732 8.22054 8.22741 8.28878 8.37394 8.39752 8.64154 8.75883 8.93980 8.98179 9.07473 9.13423 10.23327 10.24159 10.28903 10.35400 10.37375 10.48902 10.56700 10.68800 10.77832 11.07065 11.10106 11.14306 11.17243 11.20145 11.48369 14.33225 14.34775 14.46172 14.47110 14.68725 17.87696 17.91740 18.12274 19.27316 19.28069 19.31013 19.33013 19.33943 19.34900 19.35753 19.36759 19.40363 19.43463 19.45468 19.46072 19.62398 19.84999 19.85718 24.14478 24.19688 24.30603 24.40669 24.45519 24.90228 25.17197 25.36616 25.37140 25.63739 36.01651 36.31531 37.35667 50.13707 66.98153 67.02025 67.04069 190.01681 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 S F F F O N N N C C C C C C C C C C H H H H H H H H H H 0.548252 -0.455602 -0.535843 -0.453451 -0.507705 -0.699319 -1.094907 -1.041982 -0.237734 0.853515 -0.371712 -0.309419 -0.080364 -0.022365 -0.375096 -0.064623 1.862623 1.152843 0.141094 0.232113 0.173234 0.165716 0.192130 0.181643 0.230463 0.206885 0.159942 0.149669 -0.00000 -0.0679 -4.8577 1.2248 5.0102 -143.4809 -118.6330 -105.2869 19.4107 -1.0128 4.6166 -21.0139 3.8339 17.1800 19.4107 -1.0128 4.6166 96.3334 -71.9554 -5.3837 50.7442 -21.5045 -0.2533 0.9352 -11.6142 -3.7967 -10.7597 -5835.3027 -1278.8549 -690.3446 98.9319 -20.4122 243.7896 18.8217 -24.4057 19.0552 -1196.7439 -955.1202 -295.3386 36.2097 0.7248 37.0791 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2023-11-02T00:00:00.000 0 Single Point Sulfoxaflor CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.6057191 RMSD=3.253e-09 Dipole=-0.0530881,-1.963725,0.1627794 Quadrupole=-15.1975788,1.60361,13.5939687,14.6101621,1.8236512,1.5311466 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.8778714497 -0.492915975 -0.4689801106 0 4.0149542762 -0.4701557715 -1.4115243794 0 4.1338582366 1.328795259 -0.1938489507 0 4.5242700295 -0.6169520941 0.6965983536 0 -4.2436842392 -0.893375484 -0.0952730188 0 -2.5801162012 0.9250724954 -1.1078509293 0 1.8265862073 -1.3610907528 0.1824505764 0 -2.8348476845 3.0126636853 0.2211171801 0 -1.7932894957 -0.8256987014 1.0379861437 0 -0.3573095526 -0.5049533807 0.7409759594 0 -2.4156729112 -0.106970046 2.2385897161 0 -2.2313442339 -1.5684121094 -1.7528195899 0 0.1380544527 0.8011425901 0.7105832412 0 0.5422237938 -1.5450183808 0.4711270678 0 1.4806022834 1.0074550264 0.4117545301 0 2.2738752173 -0.1066409476 0.1538627638 0 3.746711252 0.0329492979 -0.1903115506 0 -2.7563556565 2.0171929268 -0.3754756848 0 -1.9195443295 -1.9065245697 1.1506254022 0 -2.3618800649 0.9769564534 2.1441150149 0 -3.4611696288 -0.3934036538 2.35481834 0 -1.8676177286 -0.4057890671 3.1348822449 0 -2.3923313013 -2.5956659241 -1.429318795 0 -2.8157952451 -1.3440394524 -2.6440716589 0 -1.1786222735 -1.3447778384 -1.9108456018 0 -0.5061174308 1.6501014847 0.9041308412 0 0.2044526248 -2.5787214414 0.4960103683 0 1.8975207143 2.0043779611 0.3747668854