Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Sulfoxaflor CONF18 water 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 scrf=(smd,Solvent=Water) 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:-2.9026,-.1611,.2396;4.3229,-.5205,-.2364;3.8051,1.5483,-.5207;3.5914,.6402,1.4162;-2.7573,-.6966,1.5953;-2.5412,1.3567,.0069;1.4749,-.8237,.6196;-.5633,2.3521,1.1067;-1.931,-1.1901,-.9233;-.4979,-.7976,-.7264;-2.2545,-2.6595,-.7219;-4.5711,-.2495,-.3258;.1186,.0636,-1.6221;.2377,-1.2233,.3779;1.417,.4803,-1.3824;2.0357,.0196,-.2347;3.4434,.4281,.1092;-1.4737,1.8349,.5996;-2.2679,-.8579,-1.9088;-3.3087,-2.8636,-.9037;-1.6824,-3.234,-1.4491;-1.9963,-3.0178,.2718;-4.6249,.0899,-1.357;-4.9123,-1.2789,-.2418;-5.166,.3952,.3197;-.4111,.4108,-2.4999;-.1854,-1.9092,1.1011;1.9095,1.1509,-2.0716; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524852/Gau-3531033.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524852/" chk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF18/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF18 water 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 1.4649 1.5775 1.8317 1.7639 1.3389 1.3351 1.3323 1.3114 1.3224 1.3249 1.1633 1.499 1.518 1.0932 1.3871 1.3935 1.0891 1.0891 1.0874 1.087 1.0877 1.0891 1.3846 1.0824 1.0828 1.3829 1.0804 1.5055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 117.745 109.241 111.8475 108.987 102.5726 105.6702 118.081 118.0667 106.062 110.2763 103.7784 116.0915 109.4745 110.3722 120.1803 121.9203 117.8304 111.4423 108.0639 112.9311 107.3402 108.7062 108.1543 109.5849 108.6285 107.2767 110.6871 110.5139 110.0664 119.462 120.3532 120.1844 123.1171 115.7769 121.1053 117.5805 120.2551 122.1602 123.9033 114.9101 121.1646 107.1416 107.0374 111.2807 107.4086 111.9132 111.7851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 -1 -2 184.6657 estimate D2E/DX2|estimate D2E/DX2 178.0702 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 41.4916 -83.5916 164.7301 -76.4989 49.962 168.1721 53.4083 179.8693 -61.9206 163.0179 -70.5211 47.6889 -175.9824 -54.9436 64.0052 56.9108 177.9497 -63.1015 -57.2173 63.8216 -177.2296 -0.1191 -179.8053 -1.7346 179.9556 -100.9493 75.9649 136.1939 -46.8919 10.4396 -172.6463 60.5858 178.2898 -62.1173 -178.7941 -61.0901 58.5028 -53.4955 64.2085 -176.1986 176.1201 -3.6604 -0.9182 179.3012 -175.5695 4.1005 1.4141 -178.9159 -0.7313 179.9997 179.0496 -0.2194 2.1597 -179.6318 -178.5862 -0.3777 79.1305 -161.0272 -40.4925 -99.23 20.6123 141.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1547.9820828771 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= 1.31D-06 NBF= 464 NBsUse= 464 1.00D-06 EigRej= -1.00D+00 NBFU= 464 Berny optimization. local minimum Step number 21 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00353 0.00543 0.00621 0.01047 0.01416 0.01749 0.01874 0.02227 0.02278 0.02330 0.02477 0.02656 0.02898 0.04436 0.04745 0.05528 0.06081 0.06261 0.06418 0.06603 0.07149 0.08233 0.09922 0.10355 0.10810 0.11486 0.12724 0.14197 0.15480 0.15941 0.16004 0.16019 0.16054 0.16143 0.16194 0.16489 0.17125 0.17626 0.19507 0.20439 0.22411 0.23174 0.23721 0.24465 0.25005 0.25166 0.26081 0.27168 0.28116 0.29026 0.30199 0.32444 0.33088 0.34494 0.34620 0.34920 0.35009 0.35086 0.35163 0.35351 0.35701 0.35843 0.36011 0.36231 0.44040 0.46502 0.46899 0.47938 0.49958 0.53569 0.56932 0.57641 0.59306 0.59715 0.66064 0.82036 1.25430 -5.45287177e-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 2.80134 3.02856 3.54276 3.37408 2.56137 2.54968 2.56098 2.48610 2.51838 2.52541 2.20887 2.84301 2.88167 2.06342 2.63263 2.64810 2.06140 2.06406 2.05959 2.05814 2.05769 2.06015 2.62895 2.04747 2.04668 2.62143 2.04298 2.85792 2.05443 1.90687 1.95089 1.91398 1.78014 1.84387 2.07471 2.04809 1.86901 1.91131 1.77913 2.03086 1.91496 1.94029 2.09827 2.12304 2.06131 1.94073 1.87648 1.95759 1.88731 1.90496 1.89477 1.89000 1.87364 1.85509 1.95167 1.94724 1.94127 2.08238 2.09932 2.10146 2.15058 2.02576 2.10679 2.05118 2.11447 2.11750 2.17277 1.99673 2.11368 1.86649 1.85810 1.95271 1.86675 1.96353 1.94998 3.24036 3.10195 0.80422 -1.38931 2.94546 -1.36302 0.85342 2.90955 0.91257 3.12900 -1.09805 2.81888 -1.24787 0.80827 -3.06792 -0.95793 1.12094 1.00497 3.11496 -1.08936 -0.99568 1.11431 -3.09001 -0.00316 -3.13307 -0.00721 3.12988 -1.79439 1.31033 2.34489 -0.83358 0.12336 -3.05510 1.05943 3.12230 -1.07917 -3.10206 -1.03919 1.04253 -0.89310 1.16977 -3.03170 3.10441 -0.02975 -0.00159 -3.13575 -3.09806 0.03132 0.00741 3.13679 -0.00760 -3.14040 3.12655 -0.00625 0.01261 -3.12419 -3.13779 0.00859 1.02559 3.12726 -1.05588 -2.12034 -0.01867 2.08138 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00008 -0.00000 -0.00010 -0.00013 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00005 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00003 -0.00007 0.00005 -0.00004 -0.00005 -0.00004 -0.00001 0.00004 0.00007 0.00002 -0.00006 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00004 0.00005 0.00001 0.00008 -0.00004 -0.00005 -0.00004 -0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00008 -0.00010 -0.00000 -0.00000 0.00005 -0.00005 0.00001 -0.00001 -0.00008 -0.00009 -0.00059 -0.00054 -0.00049 0.00002 0.00005 0.00006 -0.00000 0.00004 0.00004 0.00001 0.00005 0.00005 0.00035 0.00033 0.00034 0.00026 0.00025 0.00025 0.00033 0.00031 0.00032 0.00006 0.00003 -0.00010 -0.00022 0.00049 0.00039 0.00044 0.00034 0.00054 0.00044 -0.00013 -0.00013 -0.00008 -0.00011 -0.00010 -0.00006 -0.00022 -0.00021 -0.00016 -0.00017 -0.00011 -0.00007 -0.00001 0.00012 0.00015 0.00002 0.00006 0.00004 0.00003 -0.00002 -0.00003 0.00005 0.00018 0.00006 0.00019 0.00027 0.00031 0.00025 0.00015 0.00019 0.00013 0.00004 0.00003 0.00003 0.00006 -0.00007 -0.00001 0.00006 -0.00001 -0.00000 -0.00003 -0.00001 -0.00005 -0.00000 0.00001 0.00001 -0.00004 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00008 -0.00004 0.00004 0.00001 0.00008 -0.00008 -0.00001 -0.00003 0.00003 -0.00003 -0.00005 0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00008 0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00000 0.00004 -0.00008 0.00014 0.00005 0.00006 -0.00011 -0.00009 -0.00011 -0.00007 -0.00005 -0.00007 -0.00013 -0.00011 -0.00013 0.00015 0.00013 0.00015 0.00025 0.00022 0.00024 0.00019 0.00017 0.00019 0.00005 0.00006 0.00002 0.00015 0.00008 0.00007 0.00012 0.00011 0.00007 0.00006 0.00010 0.00010 0.00011 0.00007 0.00006 0.00008 0.00013 0.00012 0.00014 -0.00002 -0.00005 -0.00001 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 0.00007 0.00002 0.00011 0.00005 -0.00008 -0.00022 -0.00003 -0.00017 -0.00023 -0.00023 -0.00020 -0.00011 -0.00010 -0.00007 -0.00004 0.00002 -0.00007 -0.00007 -0.00003 0.00002 0.00008 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00005 -0.00008 -0.00001 -0.00005 -0.00001 0.00008 0.00008 -0.00005 -0.00005 -0.00002 0.00001 0.00000 -0.00004 -0.00000 0.00003 0.00002 -0.00004 0.00004 0.00001 -0.00002 0.00009 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00005 -0.00017 -0.00045 -0.00049 -0.00043 -0.00009 -0.00003 -0.00005 -0.00007 -0.00001 -0.00003 -0.00012 -0.00006 -0.00008 0.00050 0.00046 0.00049 0.00051 0.00047 0.00049 0.00053 0.00049 0.00051 0.00012 0.00009 -0.00008 -0.00007 0.00057 0.00046 0.00057 0.00046 0.00061 0.00050 -0.00003 -0.00003 0.00003 -0.00004 -0.00004 0.00002 -0.00009 -0.00009 -0.00003 -0.00019 -0.00017 -0.00008 -0.00006 0.00007 0.00010 -0.00004 -0.00001 0.00011 0.00005 0.00009 0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00008 0.00005 0.00004 0.00009 0.00006 2.80130 3.02858 3.54269 3.37401 2.56134 2.54969 2.56106 2.48609 2.51836 2.52541 2.20887 2.84300 2.88169 2.06342 2.63261 2.64810 2.06140 2.06404 2.05958 2.05815 2.05768 2.06015 2.62896 2.04747 2.04667 2.62141 2.04297 2.85787 2.05442 1.90690 1.95092 1.91399 1.78012 1.84383 2.07462 2.04807 1.86896 1.91130 1.77921 2.03094 1.91491 1.94024 2.09825 2.12306 2.06131 1.94069 1.87648 1.95762 1.88733 1.90492 1.89481 1.89001 1.87362 1.85518 1.95165 1.94721 1.94127 2.08237 2.09935 2.10144 2.15059 2.02573 2.10680 2.05119 2.11445 2.11752 2.17277 1.99675 2.11365 1.86651 1.85809 1.95272 1.86671 1.96357 1.94997 3.24031 3.10178 0.80377 -1.38980 2.94503 -1.36312 0.85338 2.90950 0.91249 3.12899 -1.09808 2.81876 -1.24793 0.80819 -3.06742 -0.95747 1.12142 1.00548 3.11543 -1.08886 -0.99515 1.11480 -3.08950 -0.00305 -3.13298 -0.00729 3.12981 -1.79382 1.31079 2.34545 -0.83312 0.12397 -3.05460 1.05940 3.12227 -1.07914 -3.10210 -1.03923 1.04255 -0.89319 1.16968 -3.03173 3.10423 -0.02991 -0.00168 -3.13581 -3.09799 0.03142 0.00738 3.13678 -0.00749 -3.14035 3.12664 -0.00623 0.01258 -3.12424 -3.13776 0.00861 1.02562 3.12734 -1.05582 -2.12030 -0.01858 2.08145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.001420 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.681219e-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 1.4824 1.6026 1.8747 1.7855 1.3554 1.3492 1.3552 1.3156 1.3327 1.3364 1.1689 1.5045 1.5249 1.0919 1.3931 1.4013 1.0908 1.0923 1.0899 1.0891 1.0889 1.0902 1.3912 1.0835 1.0831 1.3872 1.0811 1.5123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 117.71 109.2558 111.7777 109.6629 101.9946 105.6463 118.872 117.3466 107.0863 109.5099 101.9368 116.3598 109.7191 111.1702 120.2217 121.6415 118.1043 111.1954 107.5146 112.1617 108.1351 109.1461 108.5626 108.289 107.3518 106.2891 111.8226 111.5686 111.2268 119.3115 120.2824 120.4047 123.219 116.0672 120.7103 117.5242 121.15 121.3239 124.4904 114.4044 121.1047 106.9423 106.4614 111.8821 106.9568 112.5018 111.7258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 -1 185.6591 -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 46.0782 -79.6015 168.7627 -78.0955 48.8971 166.705 52.2861 179.2787 -62.9134 161.5099 -71.4976 46.3104 -175.7789 -54.8852 64.225 57.5807 178.4743 -62.4155 -57.0481 63.8455 -177.0443 -0.1813 -179.5115 -0.4129 179.3292 -102.8109 75.0765 134.3521 -47.7604 7.0682 -175.0444 60.7012 178.8944 -61.8318 -177.7347 -59.5415 59.7323 -51.1706 67.0226 -173.7036 177.8698 -1.7043 -0.0914 -179.6654 -177.5058 1.7944 0.4248 179.725 -0.4356 -179.9319 179.138 -0.3584 0.7227 -179.003 -179.7819 0.4924 58.7617 179.1787 -60.4973 -121.4865 -1.0696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0340520221 PCM SMD-Coulomb. 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6.286619 2.641104 0.000000 4.517947 2.842287 3.567827 2.853443 4.458074 4.697658 0.000000 3.590910 5.869183 5.178934 4.372709 3.897859 2.481017 3.880522 0.000000 1.874749 6.347265 6.419984 6.310148 2.746861 2.846951 3.777150 4.339398 0.000000 2.726801 4.880687 4.941340 4.864415 3.326847 3.138058 2.405384 3.682874 1.504455 0.000000 2.783806 6.903156 7.374643 7.171853 3.103749 4.150597 4.389286 5.643430 1.524915 2.574101 0.000000 1.785484 8.959191 8.796989 8.443333 2.710985 2.635483 6.232435 5.045176 2.916877 4.188595 3.415412 0.000000 3.635289 4.613204 4.136443 4.590283 4.491298 3.497011 2.790022 3.689942 2.512792 1.393128 3.731747 4.941496 0.000000 3.364493 4.098943 4.659670 4.098753 3.355795 3.864766 1.332670 3.772594 2.537522 1.401315 3.099278 5.019656 2.396618 0.000000 4.752718 3.468254 2.746067 3.451600 5.393747 4.420270 2.410350 3.789828 3.785543 2.402872 4.885845 6.207458 1.391178 2.734417 0.000000 5.056060 2.377458 2.381063 2.375107 5.316496 4.895014 1.336387 3.853509 4.217922 2.714310 5.089863 6.703379 2.375573 2.279954 1.387199 0.000000 6.471937 1.355420 1.349230 1.355214 6.619052 6.179215 2.396504 4.674528 5.727610 4.225021 6.548334 8.154064 3.781178 3.630546 2.525688 1.512345 0.000000 2.517013 6.374793 5.791735 5.179044 3.085525 1.315588 4.043722 1.168882 3.455323 3.153364 4.791604 3.889869 3.344164 3.546919 3.872497 4.149916 5.252702 0.000000 2.356643 6.903712 6.709766 6.891745 3.565829 2.986559 4.540768 4.727345 1.091915 2.136402 2.172624 2.868322 2.583749 3.424164 3.971401 4.715080 6.214059 3.777201 0.000000 2.979465 7.988003 8.385849 8.195616 3.363292 4.432668 5.444542 6.272129 2.172129 3.505077 1.090844 2.998067 4.568838 4.133921 5.817141 6.120295 7.597281 5.300641 2.474972 0.000000 3.746642 6.672260 7.224153 7.258396 4.135261 4.957671 4.470132 6.278220 2.126239 2.799488 1.092251 4.356580 3.744704 3.327649 4.812608 5.056780 6.463138 5.508711 2.519329 1.767673 0.000000 3.003687 6.720506 7.445812 6.955167 2.778188 4.447445 4.143724 5.660207 2.183368 2.871469 1.089887 3.865539 4.202730 2.886151 5.175599 5.088035 6.462789 4.917729 3.086972 1.776981 1.771663 0.000000 2.365293 9.106956 8.748170 8.653343 3.601587 2.800338 6.519325 5.267880 3.038019 4.288164 3.722308 1.089121 4.771990 5.352236 6.088366 6.794979 8.254336 4.103212 2.587545 3.302446 4.484298 4.409944 0.000000 2.352289 9.281749 9.335275 8.954410 2.899307 3.572794 6.527381 5.876907 3.086709 4.504695 3.063216 1.088880 5.425167 5.234919 6.721640 7.131992 8.608691 4.750727 3.143980 2.373963 3.999903 3.460049 1.803757 0.000000 2.338458 9.592500 9.369410 8.862528 2.951853 2.812591 6.843033 5.117105 3.856290 4.985463 4.390035 1.090186 5.709420 5.697133 6.891080 7.330279 8.720179 4.007696 3.870386 3.982487 5.381357 4.687651 1.802126 1.798265 0.000000 3.816636 5.535222 4.798903 5.503036 4.942271 3.541685 3.873470 4.146116 2.721447 2.153373 4.005368 4.790863 1.083477 3.387380 2.152907 3.368222 4.672267 3.648595 2.333351 4.653266 3.989903 4.694732 4.387806 5.334704 5.584553 0.000000 3.345802 4.750854 5.590766 4.753483 2.910046 4.174298 2.053658 4.278296 2.766070 2.164917 2.883860 4.938735 3.388433 1.083055 3.816929 3.245558 4.450015 3.979170 3.811327 3.859516 3.263119 2.306427 5.462018 4.986587 5.566154 4.299580 0.000000 5.603765 3.738978 2.418629 3.717899 6.358039 5.069829 3.379789 4.308567 4.668219 3.392522 5.819404 6.950896 2.158733 3.814879 1.081098 2.156944 2.755675 4.493350 4.667770 6.700809 5.682045 6.194342 6.705181 7.532401 7.612546 2.498785 4.896929 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:2.8243,.2943,-.183;-4.3173,-1.0403,-.6245;-4.2857,.3921,1.0097;-3.7838,1.0295,-1.0066;2.7913,.2111,-1.6627;2.2889,1.6418,.4997;-1.5148,-.7,-.9547;.174,2.7169,-.2261;1.9208,-1.1809,.5395;.4478,-.8982,.4218;2.42,-2.4594,-.1252;4.4912,.195,.4491;-.2796,-.4919,1.5384;-.2226,-.9898,-.8053;-1.631,-.1925,1.3988;-2.1858,-.3083,.1327;-3.6414,.0185,-.1154;1.1522,2.1568,.0831;2.2215,-1.1384,1.5883;3.488,-2.6013,.0452;1.8885,-3.2968,.3323;2.2247,-2.4686,-1.1974;4.4441,.1855,1.5372;4.934,-.7185,.0551;5.012,1.0779,.0782;.2047,-.4037,2.5035;.3029,-1.297,-1.7011;-2.2234,.1265,2.245; 0.8536095 0.2124013 0.1961258 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= 479 479 479 479 479 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= 1.27D-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= 479 479 479 479 479 MxSgAt= 28 MxSgA2= 28. 1 4.72662234e+00 -3.67307994e+00 3.22974010e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.008043084 -0.003054364 -0.007693868 0.011737519 -0.011726604 -0.004098403 0.004903662 0.012525017 -0.007539702 0.003095964 0.003176472 0.015652487 0.001518476 -0.006294177 0.015744180 0.000431175 0.012841861 -0.002048915 0.006334808 -0.003936859 0.009396200 0.007973133 0.005328738 0.004528823 0.003293779 -0.004356966 -0.006298100 -0.000723397 -0.001096471 -0.001705342 -0.002154573 -0.005380775 -0.000176900 -0.010270309 -0.000818615 -0.002393508 -0.001225415 0.001200634 -0.005001886 -0.006027594 -0.005774769 0.003186366 0.001397936 0.003691421 -0.004275101 -0.000104764 0.002570269 -0.003882956 -0.012123934 -0.001314425 -0.002953881 -0.003758656 -0.000814918 -0.002590940 -0.000734302 0.001145230 0.001251387 -0.001403126 0.000239612 -0.000103285 0.001744038 -0.000329811 -0.001482257 0.000355466 0.000409529 0.001789351 0.001736574 0.000866377 -0.001585624 0.001353952 -0.001535718 0.000737735 0.000797326 0.001135233 0.001378432 -0.000773314 0.000473996 -0.000392690 -0.001005032 0.000154664 -0.000105768 0.001673690 0.000675417 0.000664164 0.015744180 0.005164003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1324.53262444602 -1324.53262763376 -0.000003187738 -1324.53262751598 0.000000117784 -1324.53262769751 -0.000000181539 -1324.53262770090 -0.000000003386 -1324.53262770261 -0.000000001712 -1324.53262770266 -0.000000000053 -1324.53262770273 -0.000000000062 -1324.53262770281 -0.000000000079 -1324.53262770 9 1.320577703141e+03 -6.179588625063e+03 2.004206565994e+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) PT78825.600S Thu Nov 2 13:18:35 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 0.808073 -0.099288 -0.135915 -0.113867 -0.250515 -0.149022 -0.125123 -0.470710 -0.609962 0.993491 -0.756870 -0.749038 -0.096821 -0.787574 -0.360909 -0.593954 1.201751 0.044731 0.292902 0.187849 0.195907 0.207001 0.278215 0.257797 0.267994 0.186185 0.188167 0.189505 -0.00000 -89.06670 -24.72777 -24.72389 -24.72370 -19.14760 -14.34844 -14.34164 -14.30128 -10.44166 -10.24811 -10.24456 -10.24407 -10.23053 -10.21943 -10.21831 -10.21023 -10.20535 -10.17919 -8.13486 -6.09784 -6.09581 -6.09489 -1.33118 -1.24474 -1.24044 -1.10631 -0.98059 -0.97186 -0.89864 -0.86213 -0.82315 -0.81357 -0.78074 -0.72624 -0.69897 -0.67210 -0.66185 -0.63016 -0.60989 -0.60760 -0.59202 -0.56876 -0.53175 -0.51923 -0.50628 -0.48914 -0.48871 -0.48518 -0.47335 -0.45932 -0.45450 -0.44970 -0.44613 -0.43938 -0.42979 -0.42829 -0.41969 -0.41690 -0.41312 -0.40950 -0.39147 -0.38528 -0.38307 -0.37553 -0.35857 -0.33476 -0.31252 -0.29992 -0.29471 -0.28621 -0.26867 -0.06922 -0.05161 -0.00914 0.00276 0.01090 0.01497 0.01797 0.02300 0.02615 0.03348 0.03920 0.04218 0.04543 0.04601 0.05699 0.06296 0.06402 0.06626 0.07411 0.07657 0.08177 0.08730 0.08772 0.09557 0.09620 0.10190 0.10403 0.10652 0.11022 0.11420 0.11944 0.12405 0.12532 0.13077 0.14044 0.14105 0.14516 0.14843 0.15491 0.15810 0.16257 0.16447 0.16785 0.16996 0.17811 0.18241 0.18583 0.18607 0.19200 0.19636 0.20120 0.20502 0.20914 0.21224 0.21653 0.21792 0.21974 0.22611 0.22828 0.22925 0.23314 0.24303 0.24392 0.24786 0.25263 0.25555 0.25924 0.26385 0.26865 0.27071 0.27785 0.27855 0.28207 0.28679 0.29221 0.29762 0.30032 0.30226 0.30994 0.31513 0.32356 0.32664 0.32964 0.34017 0.34423 0.35075 0.35269 0.35572 0.35611 0.36095 0.36807 0.37711 0.37850 0.38240 0.38818 0.39751 0.40280 0.41585 0.41802 0.42095 0.43359 0.44596 0.46272 0.46529 0.47022 0.48869 0.49841 0.51142 0.51662 0.52523 0.54361 0.54983 0.55535 0.56653 0.57461 0.57794 0.58870 0.59912 0.60935 0.61496 0.62552 0.62908 0.64285 0.64477 0.65341 0.65911 0.66935 0.67487 0.68112 0.69337 0.70231 0.70499 0.70697 0.71735 0.72787 0.72988 0.74317 0.75710 0.75980 0.76257 0.77637 0.77972 0.78931 0.79471 0.81247 0.82011 0.83825 0.84114 0.85772 0.87210 0.87827 0.89206 0.89719 0.91202 0.92004 0.93184 0.93558 0.93886 0.95406 0.96393 0.97668 0.98009 0.98961 1.00932 1.01463 1.01861 1.03204 1.04669 1.05772 1.07077 1.07793 1.10226 1.11451 1.11700 1.13076 1.14295 1.15822 1.17468 1.19816 1.20700 1.21872 1.22836 1.25710 1.27874 1.29600 1.30232 1.33609 1.34223 1.34876 1.37133 1.37291 1.39021 1.40622 1.41308 1.41552 1.42455 1.42917 1.43844 1.44674 1.46163 1.47707 1.48377 1.48737 1.50359 1.51066 1.52747 1.53649 1.53802 1.54791 1.55760 1.56383 1.56661 1.58222 1.59186 1.60747 1.61979 1.62245 1.63003 1.65854 1.66982 1.68961 1.69085 1.70399 1.72530 1.74532 1.75274 1.77666 1.78142 1.79379 1.79997 1.80311 1.81925 1.83052 1.85844 1.87857 1.88863 1.90217 1.91461 1.93043 1.93859 1.94477 1.98731 1.99052 1.99826 2.00920 2.03886 2.04834 2.06319 2.07719 2.09326 2.10378 2.11075 2.13869 2.15174 2.16124 2.17110 2.17785 2.19875 2.21170 2.22889 2.24853 2.26057 2.29775 2.30310 2.34445 2.38691 2.40594 2.42969 2.44310 2.46870 2.49211 2.50126 2.51114 2.51283 2.53506 2.54542 2.56848 2.57470 2.59628 2.61222 2.63074 2.64301 2.67441 2.69469 2.71852 2.73242 2.76102 2.77548 2.78113 2.79991 2.80775 2.83043 2.83615 2.86158 2.87059 2.88278 2.89570 2.89953 2.92138 2.92386 2.93075 2.94184 2.94641 2.95656 2.96685 2.97397 2.99252 3.01342 3.01950 3.02739 3.06448 3.08793 3.13864 3.18276 3.21272 3.26035 3.30668 3.35451 3.40410 3.42073 3.48545 3.51689 3.52627 3.58472 3.66166 3.69946 3.72019 3.72810 3.73492 3.73525 3.73810 3.75872 3.76321 3.77573 3.80934 3.82470 3.86767 3.89303 3.93899 3.94339 3.95114 3.97477 4.00760 4.05484 4.06043 4.10374 4.10551 4.11693 4.15857 4.18980 4.29732 4.40019 4.50392 4.54765 4.69661 4.70801 4.88850 4.92688 5.07887 5.09856 5.19710 5.23542 6.29940 6.33248 6.35787 6.36967 6.38573 6.41353 6.46418 6.70837 6.74663 8.12583 17.38172 17.40368 17.48169 23.50648 23.69190 23.80897 23.90164 23.90907 23.96887 24.00473 24.04732 24.12824 24.35379 35.56428 35.66311 35.89031 49.88119 66.73722 66.75331 66.82092 189.26972 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 0.670239 -0.115067 -0.154787 -0.110786 -0.253070 -0.170830 -0.117812 -0.479876 -0.501466 1.044948 -0.734566 -0.684162 -0.170670 -0.791503 -0.293252 -0.548712 1.075990 0.075686 0.287693 0.189003 0.196944 0.209543 0.278364 0.258821 0.267680 0.188191 0.192731 0.190725 -0.00000 4.69473016e+00 -3.88434675e+00 3.34453617e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.9328 -9.8730 8.5010 17.6673 -91.1970 -124.4084 -111.1070 -9.9111 5.0596 0.1450 17.7071 -15.5042 -2.2029 -9.9111 5.0596 0.1450 189.5674 -72.3154 28.8626 4.4508 -20.0949 55.3480 -22.2109 -9.6814 2.1589 -2.0376 -4304.3533 -1271.7448 -558.4209 -67.5112 105.7117 -51.7584 12.7791 30.5080 3.3147 -986.0395 -949.9057 -295.0062 -18.2476 -13.3014 -22.6851 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1324.5326277 3.649E-9 1.406E-5 11.4979944,-8.405127,-3.0928674,8.2571437,6.4376394,-2.6571269 C01 [X(C10H10F3N3O1S1)] -4.3839241 -2.9939995 -4.4868408 0.000020293 -0.000022531 0.000003685 -0.000023159 0.000021563 -0.000003871 0.000005770 0.000007277 0.000001540 0.000006790 0.000016159 0.000048133 0.000000026 -0.000001422 -0.000008653 0.000003720 0.000015114 0.000001678 0.000000226 -0.000009442 -0.000010370 0.000003441 -0.000002032 0.000002085 -0.000008519 0.000016205 0.000005231 0.000003033 0.000005399 -0.000000704 -0.000000408 -0.000006560 -0.000009747 0.000006063 0.000009935 0.000007822 -0.000009430 0.000003416 0.000001460 -0.000000794 -0.000001078 -0.000007859 0.000003279 0.000005526 0.000006818 0.000009042 0.000000780 0.000012769 -0.000001999 -0.000076593 -0.000050901 -0.000010183 -0.000017208 0.000024915 0.000004355 0.000000368 -0.000005669 -0.000003490 0.000006446 -0.000004873 -0.000005401 0.000009288 -0.000008310 -0.000006132 -0.000000599 -0.000009566 0.000001379 0.000003757 0.000001935 0.000000279 0.000006182 0.000002253 -0.000001065 0.000004504 -0.000001081 0.000002754 0.000005742 0.000000962 0.000002662 -0.000004074 -0.000005506 -0.000002535 0.000003879 0.000005822 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:-2.9531,-.187,.2845;4.3082,-.6735,.1605;4.025,1.232,-.8455;3.5598,1.0373,1.2686;-2.8327,-.7889,1.6339;-2.6139,1.3717,.1308;1.5065,-.8323,.6122;-.6022,2.3753,1.1801;-1.9244,-1.1791,-.929;-.4899,-.7726,-.7281;-2.2367,-2.6629,-.7674;-4.6283,-.2645,-.3284;.1257,.0948,-1.6279;.2505,-1.211,.3779;1.4389,.4934,-1.3996;2.0694,.004,-.2651;3.4885,.4024,.0734;-1.524,1.8435,.6967;-2.2829,-.8029,-1.8893;-3.2886,-2.8688,-.9695;-1.6368,-3.2068,-1.5005;-1.9853,-3.03,.2275;-4.6379,.1217,-1.3467;-4.9411,-1.3067,-.2877;-5.2274,.3538,.3404;-.4158,.46,-2.4923;-.188,-1.8822,1.1061;1.9449,1.1663,-2.0778; Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Sulfoxaflor CONF18 water 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:-2.9531,-.187,.2845;4.3082,-.6735,.1605;4.025,1.232,-.8455;3.5598,1.0373,1.2686;-2.8327,-.7889,1.6339;-2.6139,1.3717,.1308;1.5065,-.8323,.6122;-.6022,2.3753,1.1801;-1.9244,-1.1791,-.929;-.4899,-.7726,-.7281;-2.2367,-2.6629,-.7674;-4.6283,-.2645,-.3284;.1257,.0948,-1.6279;.2505,-1.211,.3779;1.4389,.4934,-1.3996;2.0694,.004,-.2651;3.4885,.4024,.0734;-1.524,1.8435,.6967;-2.2829,-.8029,-1.8893;-3.2886,-2.8688,-.9695;-1.6368,-3.2068,-1.5005;-1.9853,-3.03,.2275;-4.6379,.1217,-1.3467;-4.9411,-1.3067,-.2877;-5.2274,.3538,.3404;-.4158,.46,-2.4923;-.188,-1.8822,1.1061;1.9449,1.1663,-2.0778; Optimization Sulfoxaflor CONF18 water 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/water/CONF18/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 1.4824 1.6026 1.8747 1.7855 1.3554 1.3492 1.3552 1.3156 1.3327 1.3364 1.1689 1.5045 1.5249 1.0919 1.3931 1.4013 1.0908 1.0923 1.0899 1.0891 1.0889 1.0902 1.3912 1.0835 1.0831 1.3872 1.0811 1.5123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 117.71 109.2558 111.7777 109.6629 101.9946 105.6463 118.872 117.3466 107.0863 109.5099 101.9368 116.3598 109.7191 111.1702 120.2217 121.6415 118.1043 111.1954 107.5146 112.1617 108.1351 109.1461 108.5626 108.289 107.3518 106.2891 111.8226 111.5686 111.2268 119.3115 120.2824 120.4047 123.219 116.0672 120.7103 117.5242 121.15 121.3239 124.4904 114.4044 121.1047 106.9423 106.4614 111.8821 106.9568 112.5018 111.7258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 -1 -2 185.6591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7284 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 46.0782 -79.6015 168.7627 -78.0955 48.8971 166.705 52.2861 179.2787 -62.9134 161.5099 -71.4976 46.3104 -175.7789 -54.8852 64.225 57.5807 178.4743 -62.4155 -57.0481 63.8455 -177.0443 -0.1813 -179.5115 -0.4129 179.3292 -102.8109 75.0765 134.3521 -47.7604 7.0682 -175.0444 60.7012 178.8944 -61.8318 -177.7347 -59.5415 59.7323 -51.1706 67.0226 -173.7036 177.8698 -1.7043 -0.0914 -179.6654 -177.5058 1.7944 0.4248 179.725 -0.4356 -179.9319 179.138 -0.3584 0.7227 -179.003 -179.7819 0.4924 58.7617 179.1787 -60.4973 -121.4865 -1.0696 119.2544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00150 0.00306 0.00413 0.00660 0.01303 0.01651 0.01686 0.01927 0.02198 0.02556 0.02884 0.02962 0.03610 0.03854 0.04022 0.04065 0.04307 0.04451 0.04607 0.05345 0.06257 0.07591 0.09013 0.11182 0.11264 0.11393 0.11544 0.11979 0.12105 0.12344 0.12405 0.12624 0.13060 0.13395 0.13968 0.14313 0.15239 0.16341 0.16563 0.18136 0.19152 0.19791 0.21220 0.21505 0.22105 0.22453 0.23106 0.24288 0.24645 0.26192 0.27241 0.30022 0.31326 0.31729 0.32875 0.33537 0.33828 0.34131 0.34395 0.34720 0.34839 0.34941 0.35315 0.35982 0.36283 0.36525 0.37030 0.38511 0.43413 0.45050 0.47706 0.50261 0.50354 0.50612 0.55190 0.55538 1.08357 Angle between quadratic step and forces= 77.65 degrees. 1 2 0.00080622 0.00000063 0.00000060 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 2.80134 3.02856 3.54276 3.37408 2.56137 2.54968 2.56098 2.48610 2.51838 2.52541 2.20887 2.84301 2.88167 2.06342 2.63263 2.64810 2.06140 2.06406 2.05959 2.05814 2.05769 2.06015 2.62895 2.04747 2.04668 2.62143 2.04298 2.85792 2.05443 1.90687 1.95089 1.91398 1.78014 1.84387 2.07471 2.04809 1.86901 1.91131 1.77913 2.03086 1.91496 1.94029 2.09827 2.12304 2.06131 1.94073 1.87648 1.95759 1.88731 1.90496 1.89477 1.89000 1.87364 1.85509 1.95167 1.94724 1.94127 2.08238 2.09932 2.10146 2.15058 2.02576 2.10679 2.05118 2.11447 2.11750 2.17277 1.99673 2.11368 1.86649 1.85810 1.95271 1.86675 1.96353 1.94998 3.24036 3.10195 0.80422 -1.38931 2.94546 -1.36302 0.85342 2.90955 0.91257 3.12900 -1.09805 2.81888 -1.24787 0.80827 -3.06792 -0.95793 1.12094 1.00497 3.11496 -1.08936 -0.99568 1.11431 -3.09001 -0.00316 -3.13307 -0.00721 3.12988 -1.79439 1.31033 2.34489 -0.83358 0.12336 -3.05510 1.05943 3.12230 -1.07917 -3.10206 -1.03919 1.04253 -0.89310 1.16977 -3.03170 3.10441 -0.02975 -0.00159 -3.13575 -3.09806 0.03132 0.00741 3.13679 -0.00760 -3.14040 3.12655 -0.00625 0.01261 -3.12419 -3.13779 0.00859 1.02559 3.12726 -1.05588 -2.12034 -0.01867 2.08138 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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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 0.00000 -0.00002 0.00004 -0.00012 -0.00003 -0.00016 0.00002 0.00021 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00008 -0.00004 0.00001 0.00004 0.00002 0.00004 -0.00005 -0.00017 -0.00000 -0.00010 -0.00005 0.00011 0.00015 -0.00004 -0.00008 -0.00002 0.00001 0.00001 -0.00007 0.00000 0.00005 0.00003 -0.00005 0.00004 0.00001 -0.00010 0.00011 -0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00004 -0.00008 0.00004 -0.00004 -0.00004 -0.00014 -0.00063 -0.00061 -0.00058 0.00034 0.00043 0.00038 0.00030 0.00039 0.00034 0.00032 0.00041 0.00036 0.00181 0.00172 0.00177 0.00182 0.00173 0.00178 0.00181 0.00172 0.00177 0.00014 0.00010 -0.00009 0.00002 0.00068 0.00052 0.00072 0.00056 0.00074 0.00058 -0.00000 -0.00000 0.00008 -0.00007 -0.00007 0.00001 -0.00007 -0.00007 0.00001 -0.00024 -0.00024 -0.00009 -0.00009 0.00010 0.00015 -0.00006 -0.00001 0.00014 0.00010 0.00014 0.00010 -0.00005 -0.00016 -0.00002 -0.00013 0.00016 0.00029 0.00018 0.00027 0.00039 0.00028 -0.00002 0.00004 -0.00012 -0.00003 -0.00016 0.00002 0.00021 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00008 -0.00004 0.00001 0.00004 0.00002 0.00004 -0.00005 -0.00017 -0.00000 -0.00010 -0.00005 0.00011 0.00015 -0.00004 -0.00008 -0.00002 0.00001 0.00001 -0.00007 0.00000 0.00005 0.00003 -0.00005 0.00004 0.00001 -0.00010 0.00011 -0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00004 -0.00008 0.00004 -0.00004 -0.00004 -0.00014 -0.00063 -0.00061 -0.00058 0.00034 0.00043 0.00038 0.00030 0.00039 0.00034 0.00032 0.00041 0.00036 0.00181 0.00172 0.00177 0.00182 0.00173 0.00178 0.00181 0.00172 0.00177 0.00014 0.00010 -0.00009 0.00002 0.00068 0.00052 0.00072 0.00056 0.00074 0.00058 -0.00000 -0.00000 0.00008 -0.00007 -0.00007 0.00001 -0.00007 -0.00007 0.00001 -0.00024 -0.00024 -0.00009 -0.00009 0.00010 0.00015 -0.00006 -0.00001 0.00014 0.00010 0.00014 0.00010 -0.00005 -0.00016 -0.00002 -0.00013 0.00016 0.00029 0.00018 0.00027 0.00039 0.00028 2.80131 3.02860 3.54264 3.37405 2.56121 2.54970 2.56120 2.48609 2.51837 2.52539 2.20887 2.84299 2.88170 2.06342 2.63263 2.64809 2.06140 2.06404 2.05958 2.05815 2.05769 2.06014 2.62895 2.04747 2.04666 2.62142 2.04297 2.85784 2.05438 1.90688 1.95093 1.91400 1.78018 1.84382 2.07454 2.04809 1.86891 1.91126 1.77925 2.03101 1.91492 1.94021 2.09824 2.12305 2.06132 1.94065 1.87649 1.95764 1.88734 1.90491 1.89482 1.89001 1.87354 1.85520 1.95164 1.94722 1.94131 2.08237 2.09935 2.10144 2.15058 2.02572 2.10682 2.05119 2.11445 2.11751 2.17277 1.99672 2.11368 1.86655 1.85809 1.95275 1.86667 1.96357 1.94994 3.24032 3.10181 0.80359 -1.38992 2.94489 -1.36268 0.85384 2.90993 0.91287 3.12939 -1.09771 2.81920 -1.24746 0.80863 -3.06611 -0.95620 1.12271 1.00679 3.11670 -1.08757 -0.99387 1.11603 -3.08824 -0.00302 -3.13297 -0.00729 3.12990 -1.79371 1.31085 2.34561 -0.83302 0.12411 -3.05452 1.05943 3.12229 -1.07909 -3.10213 -1.03927 1.04254 -0.89317 1.16969 -3.03169 3.10417 -0.02999 -0.00168 -3.13584 -3.09796 0.03147 0.00736 3.13678 -0.00747 -3.14030 3.12668 -0.00615 0.01256 -3.12435 -3.13780 0.00847 1.02575 3.12755 -1.05570 -2.12007 -0.01828 2.08166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.004229 0.000806 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.219433e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 464 A 464 742 482 71 71 1530.2932566067 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 -0.0335581847 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.278595 0.000000 7.210018 2.173344 0.000000 6.699624 2.171360 2.173382 0.000000 1.482404 7.292208 7.566997 6.658248 0.000000 1.602644 7.218026 6.711802 6.286619 2.641104 0.000000 4.517947 2.842287 3.567827 2.853443 4.458074 4.697658 0.000000 3.590910 5.869183 5.178934 4.372709 3.897859 2.481017 3.880522 0.000000 1.874749 6.347265 6.419984 6.310148 2.746861 2.846951 3.777150 4.339398 0.000000 2.726801 4.880687 4.941340 4.864415 3.326847 3.138058 2.405384 3.682874 1.504455 0.000000 2.783806 6.903156 7.374643 7.171853 3.103749 4.150597 4.389286 5.643430 1.524915 2.574101 0.000000 1.785484 8.959191 8.796989 8.443333 2.710985 2.635483 6.232435 5.045176 2.916877 4.188595 3.415412 0.000000 3.635289 4.613204 4.136443 4.590283 4.491298 3.497011 2.790022 3.689942 2.512792 1.393128 3.731747 4.941496 0.000000 3.364493 4.098943 4.659670 4.098753 3.355795 3.864766 1.332670 3.772594 2.537522 1.401315 3.099278 5.019656 2.396618 0.000000 4.752718 3.468254 2.746067 3.451600 5.393747 4.420270 2.410350 3.789828 3.785543 2.402872 4.885845 6.207458 1.391178 2.734417 0.000000 5.056060 2.377458 2.381063 2.375107 5.316496 4.895014 1.336387 3.853509 4.217922 2.714310 5.089863 6.703379 2.375573 2.279954 1.387199 0.000000 6.471937 1.355420 1.349230 1.355214 6.619052 6.179215 2.396504 4.674528 5.727610 4.225021 6.548334 8.154064 3.781178 3.630546 2.525688 1.512345 0.000000 2.517013 6.374793 5.791735 5.179044 3.085525 1.315588 4.043722 1.168882 3.455323 3.153364 4.791604 3.889869 3.344164 3.546919 3.872497 4.149916 5.252702 0.000000 2.356643 6.903712 6.709766 6.891745 3.565829 2.986559 4.540768 4.727345 1.091915 2.136402 2.172624 2.868322 2.583749 3.424164 3.971401 4.715080 6.214059 3.777201 0.000000 2.979465 7.988003 8.385849 8.195616 3.363292 4.432668 5.444542 6.272129 2.172129 3.505077 1.090844 2.998067 4.568838 4.133921 5.817141 6.120295 7.597281 5.300641 2.474972 0.000000 3.746642 6.672260 7.224153 7.258396 4.135261 4.957671 4.470132 6.278220 2.126239 2.799488 1.092251 4.356580 3.744704 3.327649 4.812608 5.056780 6.463138 5.508711 2.519329 1.767673 0.000000 3.003687 6.720506 7.445812 6.955167 2.778188 4.447445 4.143724 5.660207 2.183368 2.871469 1.089887 3.865539 4.202730 2.886151 5.175599 5.088035 6.462789 4.917729 3.086972 1.776981 1.771663 0.000000 2.365293 9.106956 8.748170 8.653343 3.601587 2.800338 6.519325 5.267880 3.038019 4.288164 3.722308 1.089121 4.771990 5.352236 6.088366 6.794979 8.254336 4.103212 2.587545 3.302446 4.484298 4.409944 0.000000 2.352289 9.281749 9.335275 8.954410 2.899307 3.572794 6.527381 5.876907 3.086709 4.504695 3.063216 1.088880 5.425167 5.234919 6.721640 7.131992 8.608691 4.750727 3.143980 2.373963 3.999903 3.460049 1.803757 0.000000 2.338458 9.592500 9.369410 8.862528 2.951853 2.812591 6.843033 5.117105 3.856290 4.985463 4.390035 1.090186 5.709420 5.697133 6.891080 7.330279 8.720179 4.007696 3.870386 3.982487 5.381357 4.687651 1.802126 1.798265 0.000000 3.816636 5.535222 4.798903 5.503036 4.942271 3.541685 3.873470 4.146116 2.721447 2.153373 4.005368 4.790863 1.083477 3.387380 2.152907 3.368222 4.672267 3.648595 2.333351 4.653266 3.989903 4.694732 4.387806 5.334704 5.584553 0.000000 3.345802 4.750854 5.590766 4.753483 2.910046 4.174298 2.053658 4.278296 2.766070 2.164917 2.883860 4.938735 3.388433 1.083055 3.816929 3.245558 4.450015 3.979170 3.811327 3.859516 3.263119 2.306427 5.462018 4.986587 5.566154 4.299580 0.000000 5.603765 3.738978 2.418629 3.717899 6.358039 5.069829 3.379789 4.308567 4.668219 3.392522 5.819404 6.950896 2.158733 3.814879 1.081098 2.156944 2.755675 4.493350 4.667770 6.700809 5.682045 6.194342 6.705181 7.532401 7.612546 2.498785 4.896929 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:2.8243,.2943,-.183;-4.3173,-1.0403,-.6245;-4.2857,.3921,1.0097;-3.7838,1.0295,-1.0066;2.7913,.2111,-1.6627;2.2889,1.6418,.4997;-1.5148,-.7,-.9547;.174,2.7169,-.2261;1.9208,-1.1809,.5395;.4478,-.8982,.4218;2.42,-2.4594,-.1252;4.4912,.195,.4491;-.2796,-.4919,1.5384;-.2226,-.9898,-.8053;-1.631,-.1925,1.3988;-2.1858,-.3083,.1327;-3.6414,.0185,-.1154;1.1522,2.1568,.0831;2.2215,-1.1384,1.5883;3.488,-2.6013,.0452;1.8885,-3.2968,.3323;2.2247,-2.4686,-1.1974;4.4441,.1855,1.5372;4.934,-.7185,.0551;5.012,1.0779,.0782;.2047,-.4037,2.5035;.3029,-1.297,-1.7011;-2.2234,.1265,2.245; 0.8536095 0.2124013 0.1961258 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 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= 479 479 479 479 479 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.53262770269 -1324.53262770 1 1.320577704149e+03 -6.179588624692e+03 2.004206564615e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 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= 1.99D+02 6.20D+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= 5.76D+01 8.78D-01. 84 vectors produced by pass 2 Test12= 3.21D-14 1.15D-09 XBig12= 1.04D+00 1.22D-01. 84 vectors produced by pass 3 Test12= 3.21D-14 1.15D-09 XBig12= 6.40D-03 1.01D-02. 84 vectors produced by pass 4 Test12= 3.21D-14 1.15D-09 XBig12= 2.28D-05 4.03D-04. 79 vectors produced by pass 5 Test12= 3.21D-14 1.15D-09 XBig12= 4.73D-08 1.74D-05. 37 vectors produced by pass 6 Test12= 3.21D-14 1.15D-09 XBig12= 7.29D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 3.21D-14 1.15D-09 XBig12= 9.26D-14 4.55D-08. 1 vectors produced by pass 8 Test12= 3.21D-14 1.15D-09 XBig12= 1.37D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-14 Solved reduced A of dimension 540 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.080 -30.980 197.820 4.653 6.968 211.108 288.517 -36.425 207.391 9.688 9.569 243.765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29309.800S Thu Nov 2 13:39:07 2023 -89.06670 -24.72777 -24.72389 -24.72370 -19.14760 -14.34844 -14.34164 -14.30128 -10.44166 -10.24811 -10.24456 -10.24407 -10.23053 -10.21943 -10.21831 -10.21023 -10.20535 -10.17919 -8.13486 -6.09784 -6.09581 -6.09489 -1.33118 -1.24474 -1.24044 -1.10631 -0.98059 -0.97186 -0.89864 -0.86213 -0.82315 -0.81357 -0.78074 -0.72624 -0.69897 -0.67210 -0.66185 -0.63016 -0.60989 -0.60760 -0.59202 -0.56876 -0.53175 -0.51923 -0.50628 -0.48914 -0.48871 -0.48518 -0.47335 -0.45932 -0.45450 -0.44970 -0.44613 -0.43938 -0.42979 -0.42829 -0.41969 -0.41690 -0.41312 -0.40950 -0.39147 -0.38528 -0.38307 -0.37553 -0.35857 -0.33476 -0.31252 -0.29992 -0.29471 -0.28621 -0.26867 -0.06922 -0.05161 -0.00914 0.00276 0.01090 0.01497 0.01797 0.02300 0.02615 0.03348 0.03920 0.04218 0.04543 0.04601 0.05699 0.06296 0.06402 0.06626 0.07411 0.07657 0.08177 0.08730 0.08772 0.09557 0.09620 0.10190 0.10403 0.10652 0.11022 0.11420 0.11944 0.12405 0.12532 0.13077 0.14044 0.14105 0.14516 0.14843 0.15491 0.15810 0.16257 0.16447 0.16785 0.16996 0.17811 0.18241 0.18583 0.18607 0.19200 0.19636 0.20120 0.20502 0.20914 0.21224 0.21653 0.21792 0.21974 0.22611 0.22828 0.22925 0.23314 0.24303 0.24392 0.24786 0.25263 0.25555 0.25924 0.26385 0.26865 0.27071 0.27785 0.27855 0.28207 0.28679 0.29221 0.29762 0.30032 0.30226 0.30994 0.31513 0.32356 0.32664 0.32964 0.34017 0.34423 0.35075 0.35269 0.35572 0.35611 0.36095 0.36807 0.37711 0.37850 0.38240 0.38818 0.39751 0.40280 0.41585 0.41802 0.42095 0.43359 0.44596 0.46272 0.46529 0.47022 0.48869 0.49841 0.51142 0.51662 0.52523 0.54361 0.54983 0.55535 0.56653 0.57461 0.57794 0.58870 0.59912 0.60935 0.61496 0.62552 0.62908 0.64285 0.64477 0.65341 0.65911 0.66935 0.67487 0.68112 0.69337 0.70231 0.70499 0.70697 0.71735 0.72787 0.72988 0.74317 0.75710 0.75980 0.76257 0.77637 0.77972 0.78931 0.79471 0.81247 0.82011 0.83825 0.84114 0.85772 0.87210 0.87827 0.89206 0.89719 0.91202 0.92004 0.93184 0.93558 0.93886 0.95406 0.96393 0.97668 0.98009 0.98961 1.00932 1.01463 1.01861 1.03204 1.04669 1.05772 1.07077 1.07793 1.10226 1.11451 1.11700 1.13076 1.14295 1.15822 1.17468 1.19816 1.20700 1.21872 1.22836 1.25710 1.27874 1.29600 1.30232 1.33609 1.34223 1.34876 1.37133 1.37291 1.39021 1.40622 1.41308 1.41552 1.42455 1.42917 1.43844 1.44674 1.46163 1.47707 1.48377 1.48737 1.50359 1.51066 1.52747 1.53649 1.53802 1.54791 1.55760 1.56383 1.56661 1.58222 1.59186 1.60747 1.61979 1.62245 1.63003 1.65854 1.66982 1.68961 1.69085 1.70399 1.72530 1.74532 1.75274 1.77666 1.78142 1.79379 1.79997 1.80311 1.81925 1.83052 1.85844 1.87857 1.88863 1.90217 1.91461 1.93043 1.93859 1.94477 1.98731 1.99052 1.99826 2.00920 2.03886 2.04834 2.06319 2.07719 2.09326 2.10378 2.11075 2.13869 2.15174 2.16124 2.17110 2.17785 2.19875 2.21170 2.22889 2.24853 2.26057 2.29775 2.30310 2.34445 2.38691 2.40594 2.42969 2.44310 2.46870 2.49211 2.50126 2.51114 2.51283 2.53506 2.54542 2.56848 2.57470 2.59628 2.61222 2.63074 2.64301 2.67441 2.69469 2.71852 2.73242 2.76102 2.77548 2.78113 2.79991 2.80775 2.83043 2.83615 2.86158 2.87059 2.88278 2.89570 2.89953 2.92138 2.92386 2.93075 2.94184 2.94641 2.95656 2.96685 2.97397 2.99252 3.01342 3.01950 3.02739 3.06448 3.08793 3.13864 3.18276 3.21272 3.26035 3.30668 3.35451 3.40410 3.42073 3.48545 3.51689 3.52627 3.58472 3.66166 3.69946 3.72019 3.72810 3.73492 3.73525 3.73810 3.75872 3.76321 3.77573 3.80934 3.82470 3.86767 3.89303 3.93899 3.94339 3.95114 3.97477 4.00760 4.05484 4.06043 4.10374 4.10551 4.11693 4.15857 4.18980 4.29732 4.40019 4.50392 4.54765 4.69661 4.70801 4.88850 4.92688 5.07887 5.09856 5.19710 5.23542 6.29940 6.33248 6.35787 6.36967 6.38573 6.41353 6.46418 6.70837 6.74663 8.12583 17.38172 17.40368 17.48169 23.50648 23.69190 23.80897 23.90164 23.90907 23.96887 24.00473 24.04732 24.12824 24.35379 35.56428 35.66311 35.89031 49.88119 66.73722 66.75331 66.82092 189.26972 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 0.670239 -0.115067 -0.154787 -0.110786 -0.253070 -0.170830 -0.117812 -0.479876 -0.501465 1.044948 -0.734566 -0.684162 -0.170670 -0.791503 -0.293253 -0.548712 1.075990 0.075686 0.287693 0.189003 0.196944 0.209543 0.278364 0.258821 0.267680 0.188191 0.192731 0.190725 -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 0.670239 -0.115067 -0.154787 -0.110786 -0.253070 -0.170830 -0.117812 -0.479876 -0.213773 1.044948 -0.139076 0.120703 0.017521 -0.598772 -0.102528 -0.548712 1.075990 0.075686 0.00000 4.69473009e+00 -3.88434705e+00 3.34453612e+00 2.74079700e+02 -3.09802730e+01 1.97819947e+02 4.65294706e+00 6.96752474e+00 2.11107788e+02 -22.3257 -0.0019 -0.0016 -0.0009 3.8639 7.5350 24.3300 38.5443 44.1999 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 22.2133 37.4850 40.3998 75.4838 88.9739 113.8655 133.1730 151.3096 188.0271 208.0730 214.7226 234.5957 268.1850 270.5529 298.3656 315.5793 337.9901 363.3459 407.2453 409.9485 414.2702 448.7069 486.4708 526.2898 554.3390 569.1136 586.8294 601.9400 628.6568 643.5217 661.1925 727.5735 753.6178 777.2460 798.9073 832.9060 868.9200 963.9948 980.5877 992.7469 1005.6952 1017.3415 1047.0888 1062.2467 1071.3994 1088.0934 1096.5900 1116.4364 1129.7026 1178.1925 1222.4691 1239.3476 1261.9890 1289.2907 1338.9180 1352.9182 1357.6936 1361.7892 1419.9340 1423.6712 1438.9419 1444.7894 1488.3671 1501.0043 1537.9860 1618.4817 1642.0832 2213.5133 3053.7581 3065.6803 3101.3627 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1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Sulfoxaflor CONF18 water 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 1530.2932566067 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 -0.0335581847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.278595 0.000000 7.210018 2.173344 0.000000 6.699624 2.171360 2.173382 0.000000 1.482404 7.292208 7.566997 6.658248 0.000000 1.602644 7.218026 6.711802 6.286619 2.641104 0.000000 4.517947 2.842287 3.567827 2.853443 4.458074 4.697658 0.000000 3.590910 5.869183 5.178934 4.372709 3.897859 2.481017 3.880522 0.000000 1.874749 6.347265 6.419984 6.310148 2.746861 2.846951 3.777150 4.339398 0.000000 2.726801 4.880687 4.941340 4.864415 3.326847 3.138058 2.405384 3.682874 1.504455 0.000000 2.783806 6.903156 7.374643 7.171853 3.103749 4.150597 4.389286 5.643430 1.524915 2.574101 0.000000 1.785484 8.959191 8.796989 8.443333 2.710985 2.635483 6.232435 5.045176 2.916877 4.188595 3.415412 0.000000 3.635289 4.613204 4.136443 4.590283 4.491298 3.497011 2.790022 3.689942 2.512792 1.393128 3.731747 4.941496 0.000000 3.364493 4.098943 4.659670 4.098753 3.355795 3.864766 1.332670 3.772594 2.537522 1.401315 3.099278 5.019656 2.396618 0.000000 4.752718 3.468254 2.746067 3.451600 5.393747 4.420270 2.410350 3.789828 3.785543 2.402872 4.885845 6.207458 1.391178 2.734417 0.000000 5.056060 2.377458 2.381063 2.375107 5.316496 4.895014 1.336387 3.853509 4.217922 2.714310 5.089863 6.703379 2.375573 2.279954 1.387199 0.000000 6.471937 1.355420 1.349230 1.355214 6.619052 6.179215 2.396504 4.674528 5.727610 4.225021 6.548334 8.154064 3.781178 3.630546 2.525688 1.512345 0.000000 2.517013 6.374793 5.791735 5.179044 3.085525 1.315588 4.043722 1.168882 3.455323 3.153364 4.791604 3.889869 3.344164 3.546919 3.872497 4.149916 5.252702 0.000000 2.356643 6.903712 6.709766 6.891745 3.565829 2.986559 4.540768 4.727345 1.091915 2.136402 2.172624 2.868322 2.583749 3.424164 3.971401 4.715080 6.214059 3.777201 0.000000 2.979465 7.988003 8.385849 8.195616 3.363292 4.432668 5.444542 6.272129 2.172129 3.505077 1.090844 2.998067 4.568838 4.133921 5.817141 6.120295 7.597281 5.300641 2.474972 0.000000 3.746642 6.672260 7.224153 7.258396 4.135261 4.957671 4.470132 6.278220 2.126239 2.799488 1.092251 4.356580 3.744704 3.327649 4.812608 5.056780 6.463138 5.508711 2.519329 1.767673 0.000000 3.003687 6.720506 7.445812 6.955167 2.778188 4.447445 4.143724 5.660207 2.183368 2.871469 1.089887 3.865539 4.202730 2.886151 5.175599 5.088035 6.462789 4.917729 3.086972 1.776981 1.771663 0.000000 2.365293 9.106956 8.748170 8.653343 3.601587 2.800338 6.519325 5.267880 3.038019 4.288164 3.722308 1.089121 4.771990 5.352236 6.088366 6.794979 8.254336 4.103212 2.587545 3.302446 4.484298 4.409944 0.000000 2.352289 9.281749 9.335275 8.954410 2.899307 3.572794 6.527381 5.876907 3.086709 4.504695 3.063216 1.088880 5.425167 5.234919 6.721640 7.131992 8.608691 4.750727 3.143980 2.373963 3.999903 3.460049 1.803757 0.000000 2.338458 9.592500 9.369410 8.862528 2.951853 2.812591 6.843033 5.117105 3.856290 4.985463 4.390035 1.090186 5.709420 5.697133 6.891080 7.330279 8.720179 4.007696 3.870386 3.982487 5.381357 4.687651 1.802126 1.798265 0.000000 3.816636 5.535222 4.798903 5.503036 4.942271 3.541685 3.873470 4.146116 2.721447 2.153373 4.005368 4.790863 1.083477 3.387380 2.152907 3.368222 4.672267 3.648595 2.333351 4.653266 3.989903 4.694732 4.387806 5.334704 5.584553 0.000000 3.345802 4.750854 5.590766 4.753483 2.910046 4.174298 2.053658 4.278296 2.766070 2.164917 2.883860 4.938735 3.388433 1.083055 3.816929 3.245558 4.450015 3.979170 3.811327 3.859516 3.263119 2.306427 5.462018 4.986587 5.566154 4.299580 0.000000 5.603765 3.738978 2.418629 3.717899 6.358039 5.069829 3.379789 4.308567 4.668219 3.392522 5.819404 6.950896 2.158733 3.814879 1.081098 2.156944 2.755675 4.493350 4.667770 6.700809 5.682045 6.194342 6.705181 7.532401 7.612546 2.498785 4.896929 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:2.8243,.2943,-.183;-4.3173,-1.0403,-.6245;-4.2857,.3921,1.0097;-3.7838,1.0295,-1.0066;2.7913,.2111,-1.6627;2.2889,1.6418,.4997;-1.5148,-.7,-.9547;.174,2.7169,-.2261;1.9208,-1.1809,.5395;.4478,-.8982,.4218;2.42,-2.4594,-.1252;4.4912,.195,.4491;-.2796,-.4919,1.5384;-.2226,-.9898,-.8053;-1.631,-.1925,1.3988;-2.1858,-.3083,.1327;-3.6414,.0185,-.1154;1.1522,2.1568,.0831;2.2215,-1.1384,1.5883;3.488,-2.6013,.0452;1.8885,-3.2968,.3323;2.2247,-2.4686,-1.1974;4.4441,.1855,1.5372;4.934,-.7185,.0551;5.012,1.0779,.0782;.2047,-.4037,2.5035;.3029,-1.297,-1.7011;-2.2234,.1265,2.245; 0.8536095 0.2124013 0.1961258 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 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= 479 479 479 479 479 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.53262770271 -1324.53262770 1 1.320577702980e+03 -6.179588624648e+03 2.004206565740e+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. PT356S Thu Nov 2 13:39:23 2023 -89.06670 -24.72777 -24.72389 -24.72370 -19.14760 -14.34844 -14.34164 -14.30128 -10.44166 -10.24811 -10.24456 -10.24407 -10.23053 -10.21943 -10.21831 -10.21023 -10.20535 -10.17919 -8.13486 -6.09784 -6.09581 -6.09489 -1.33118 -1.24474 -1.24044 -1.10631 -0.98059 -0.97186 -0.89864 -0.86213 -0.82315 -0.81357 -0.78074 -0.72624 -0.69897 -0.67210 -0.66185 -0.63016 -0.60989 -0.60760 -0.59202 -0.56876 -0.53175 -0.51923 -0.50628 -0.48914 -0.48871 -0.48518 -0.47335 -0.45932 -0.45450 -0.44970 -0.44613 -0.43938 -0.42979 -0.42829 -0.41969 -0.41690 -0.41312 -0.40950 -0.39147 -0.38528 -0.38307 -0.37553 -0.35857 -0.33476 -0.31252 -0.29992 -0.29471 -0.28621 -0.26867 -0.06922 -0.05161 -0.00914 0.00276 0.01090 0.01497 0.01797 0.02300 0.02615 0.03348 0.03920 0.04218 0.04543 0.04601 0.05699 0.06296 0.06402 0.06626 0.07411 0.07657 0.08177 0.08730 0.08772 0.09557 0.09620 0.10190 0.10403 0.10652 0.11022 0.11420 0.11944 0.12405 0.12532 0.13077 0.14044 0.14105 0.14516 0.14843 0.15491 0.15810 0.16257 0.16447 0.16785 0.16996 0.17811 0.18241 0.18583 0.18607 0.19200 0.19636 0.20120 0.20502 0.20914 0.21224 0.21653 0.21792 0.21974 0.22611 0.22828 0.22925 0.23314 0.24303 0.24392 0.24786 0.25263 0.25555 0.25924 0.26385 0.26865 0.27071 0.27785 0.27855 0.28207 0.28679 0.29221 0.29762 0.30032 0.30226 0.30994 0.31513 0.32356 0.32664 0.32964 0.34017 0.34423 0.35075 0.35269 0.35572 0.35611 0.36095 0.36807 0.37711 0.37850 0.38240 0.38818 0.39751 0.40280 0.41585 0.41802 0.42095 0.43359 0.44596 0.46272 0.46529 0.47022 0.48869 0.49841 0.51142 0.51662 0.52523 0.54361 0.54983 0.55535 0.56653 0.57461 0.57794 0.58870 0.59912 0.60935 0.61496 0.62552 0.62908 0.64285 0.64477 0.65341 0.65911 0.66935 0.67487 0.68112 0.69337 0.70231 0.70499 0.70697 0.71735 0.72787 0.72988 0.74317 0.75710 0.75980 0.76257 0.77637 0.77972 0.78931 0.79471 0.81247 0.82011 0.83825 0.84114 0.85772 0.87210 0.87827 0.89206 0.89719 0.91202 0.92004 0.93184 0.93558 0.93886 0.95406 0.96393 0.97668 0.98009 0.98961 1.00932 1.01463 1.01861 1.03204 1.04669 1.05772 1.07077 1.07793 1.10226 1.11451 1.11700 1.13076 1.14295 1.15822 1.17468 1.19816 1.20700 1.21872 1.22836 1.25710 1.27874 1.29600 1.30232 1.33609 1.34223 1.34876 1.37133 1.37291 1.39021 1.40622 1.41308 1.41552 1.42455 1.42917 1.43844 1.44674 1.46163 1.47707 1.48377 1.48737 1.50359 1.51066 1.52747 1.53649 1.53802 1.54791 1.55760 1.56383 1.56661 1.58222 1.59186 1.60747 1.61979 1.62245 1.63003 1.65854 1.66982 1.68961 1.69085 1.70399 1.72530 1.74532 1.75274 1.77666 1.78142 1.79379 1.79997 1.80311 1.81925 1.83052 1.85844 1.87857 1.88863 1.90217 1.91461 1.93043 1.93859 1.94477 1.98731 1.99052 1.99826 2.00920 2.03886 2.04834 2.06319 2.07719 2.09326 2.10378 2.11075 2.13869 2.15174 2.16124 2.17110 2.17785 2.19875 2.21170 2.22889 2.24853 2.26057 2.29775 2.30310 2.34445 2.38691 2.40594 2.42969 2.44310 2.46870 2.49211 2.50126 2.51114 2.51283 2.53506 2.54542 2.56848 2.57470 2.59628 2.61222 2.63074 2.64301 2.67441 2.69469 2.71852 2.73242 2.76102 2.77548 2.78113 2.79991 2.80775 2.83043 2.83615 2.86158 2.87059 2.88278 2.89570 2.89953 2.92138 2.92386 2.93075 2.94184 2.94641 2.95656 2.96685 2.97397 2.99252 3.01342 3.01950 3.02739 3.06448 3.08793 3.13864 3.18276 3.21272 3.26035 3.30668 3.35451 3.40410 3.42073 3.48545 3.51689 3.52627 3.58472 3.66166 3.69946 3.72019 3.72810 3.73492 3.73525 3.73810 3.75872 3.76321 3.77573 3.80934 3.82470 3.86767 3.89303 3.93899 3.94339 3.95114 3.97477 4.00760 4.05484 4.06043 4.10374 4.10551 4.11693 4.15857 4.18980 4.29732 4.40019 4.50392 4.54765 4.69661 4.70801 4.88850 4.92688 5.07887 5.09856 5.19710 5.23542 6.29940 6.33248 6.35787 6.36967 6.38573 6.41353 6.46418 6.70837 6.74663 8.12583 17.38172 17.40368 17.48169 23.50648 23.69190 23.80897 23.90164 23.90907 23.96887 24.00473 24.04732 24.12824 24.35379 35.56428 35.66311 35.89031 49.88119 66.73722 66.75331 66.82092 189.26972 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 0.670239 -0.115067 -0.154787 -0.110786 -0.253070 -0.170830 -0.117812 -0.479876 -0.501466 1.044948 -0.734566 -0.684162 -0.170670 -0.791503 -0.293252 -0.548712 1.075990 0.075686 0.287693 0.189003 0.196944 0.209543 0.278364 0.258821 0.267680 0.188191 0.192731 0.190725 -0.00000 11.9328 -9.8730 8.5010 17.6673 -91.1970 -124.4084 -111.1070 -9.9111 5.0596 0.1450 17.7071 -15.5042 -2.2029 -9.9111 5.0596 0.1450 189.5674 -72.3154 28.8626 4.4508 -20.0949 55.3480 -22.2109 -9.6814 2.1589 -2.0376 -4304.3532 -1271.7448 -558.4209 -67.5112 105.7116 -51.7584 12.7791 30.5080 3.3147 -986.0395 -949.9057 -295.0062 -18.2476 -13.3014 -22.6851 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2023-11-02T00:00:00.000 0 Wavefunction SulfoxaflorCONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.5326277 RMSD=3.870e-09 Dipole=-4.3839242,-2.9939993,-4.4868409 Quadrupole=11.4979946,-8.4051272,-3.0928673,8.257144,6.4376386,-2.6571272 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.9530638322 -0.1870417579 0.284474302 0 4.3081952133 -0.6735497673 0.1604979612 0 4.0250304143 1.2320443324 -0.8454608023 0 3.5598130859 1.0372550252 1.2685924384 0 -2.8326886511 -0.788882749 1.633851235 0 -2.6139260903 1.3717486521 0.1307719298 0 1.5065331838 -0.8323377311 0.6122395351 0 -0.6021913239 2.3753440828 1.180136768 0 -1.9244045774 -1.1790646093 -0.9289646334 0 -0.4898916925 -0.7725876466 -0.7281289509 0 -2.2366532394 -2.6628995805 -0.767410583 0 -4.6282919513 -0.2644967357 -0.3283584362 0 0.1257178127 0.094775764 -1.6278567481 0 0.2504617694 -1.2110053866 0.3779231631 0 1.4388738169 0.4934098036 -1.3996259124 0 2.069410491 0.0039684678 -0.2650806656 0 3.4885162655 0.4024162158 0.0733926209 0 -1.524020251 1.843535612 0.6967160958 0 -2.2829178608 -0.8029294843 -1.8893133019 0 -3.2886395079 -2.8688455981 -0.9695306997 0 -1.6368045291 -3.2067550748 -1.5004963356 0 -1.9852882424 -3.0299806525 0.2275373676 0 -4.6379041349 0.1217078996 -1.3466600426 0 -4.941079185 -1.3066937961 -0.2877482507 0 -5.2274372804 0.3537743949 0.3404247413 0 -0.4158307568 0.4599671424 -2.4923115514 0 -0.1879771621 -1.8822097542 1.1061151061 0 1.9449332621 1.1662903393 -2.0777910856 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 scrf=(smd,Solvent=Water) 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:-2.9531,-.187,.2845;4.3082,-.6735,.1605;4.025,1.232,-.8455;3.5598,1.0373,1.2686;-2.8327,-.7889,1.6339;-2.6139,1.3717,.1308;1.5065,-.8323,.6122;-.6022,2.3753,1.1801;-1.9244,-1.1791,-.929;-.4899,-.7726,-.7281;-2.2367,-2.6629,-.7674;-4.6283,-.2645,-.3284;.1257,.0948,-1.6279;.2505,-1.211,.3779;1.4389,.4934,-1.3996;2.0694,.004,-.2651;3.4885,.4024,.0734;-1.524,1.8435,.6967;-2.2829,-.8029,-1.8893;-3.2886,-2.8688,-.9695;-1.6368,-3.2068,-1.5005;-1.9853,-3.03,.2275;-4.6379,.1217,-1.3467;-4.9411,-1.3067,-.2877;-5.2274,.3538,.3404;-.4158,.46,-2.4923;-.188,-1.8822,1.1061;1.9449,1.1663,-2.0778; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF18/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF18 water 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 1530.2932566067 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 -0.0335581847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.278595 0.000000 7.210018 2.173344 0.000000 6.699624 2.171360 2.173382 0.000000 1.482404 7.292208 7.566997 6.658248 0.000000 1.602644 7.218026 6.711802 6.286619 2.641104 0.000000 4.517947 2.842287 3.567827 2.853443 4.458074 4.697658 0.000000 3.590910 5.869183 5.178934 4.372709 3.897859 2.481017 3.880522 0.000000 1.874749 6.347265 6.419984 6.310148 2.746861 2.846951 3.777150 4.339398 0.000000 2.726801 4.880687 4.941340 4.864415 3.326847 3.138058 2.405384 3.682874 1.504455 0.000000 2.783806 6.903156 7.374643 7.171853 3.103749 4.150597 4.389286 5.643430 1.524915 2.574101 0.000000 1.785484 8.959191 8.796989 8.443333 2.710985 2.635483 6.232435 5.045176 2.916877 4.188595 3.415412 0.000000 3.635289 4.613204 4.136443 4.590283 4.491298 3.497011 2.790022 3.689942 2.512792 1.393128 3.731747 4.941496 0.000000 3.364493 4.098943 4.659670 4.098753 3.355795 3.864766 1.332670 3.772594 2.537522 1.401315 3.099278 5.019656 2.396618 0.000000 4.752718 3.468254 2.746067 3.451600 5.393747 4.420270 2.410350 3.789828 3.785543 2.402872 4.885845 6.207458 1.391178 2.734417 0.000000 5.056060 2.377458 2.381063 2.375107 5.316496 4.895014 1.336387 3.853509 4.217922 2.714310 5.089863 6.703379 2.375573 2.279954 1.387199 0.000000 6.471937 1.355420 1.349230 1.355214 6.619052 6.179215 2.396504 4.674528 5.727610 4.225021 6.548334 8.154064 3.781178 3.630546 2.525688 1.512345 0.000000 2.517013 6.374793 5.791735 5.179044 3.085525 1.315588 4.043722 1.168882 3.455323 3.153364 4.791604 3.889869 3.344164 3.546919 3.872497 4.149916 5.252702 0.000000 2.356643 6.903712 6.709766 6.891745 3.565829 2.986559 4.540768 4.727345 1.091915 2.136402 2.172624 2.868322 2.583749 3.424164 3.971401 4.715080 6.214059 3.777201 0.000000 2.979465 7.988003 8.385849 8.195616 3.363292 4.432668 5.444542 6.272129 2.172129 3.505077 1.090844 2.998067 4.568838 4.133921 5.817141 6.120295 7.597281 5.300641 2.474972 0.000000 3.746642 6.672260 7.224153 7.258396 4.135261 4.957671 4.470132 6.278220 2.126239 2.799488 1.092251 4.356580 3.744704 3.327649 4.812608 5.056780 6.463138 5.508711 2.519329 1.767673 0.000000 3.003687 6.720506 7.445812 6.955167 2.778188 4.447445 4.143724 5.660207 2.183368 2.871469 1.089887 3.865539 4.202730 2.886151 5.175599 5.088035 6.462789 4.917729 3.086972 1.776981 1.771663 0.000000 2.365293 9.106956 8.748170 8.653343 3.601587 2.800338 6.519325 5.267880 3.038019 4.288164 3.722308 1.089121 4.771990 5.352236 6.088366 6.794979 8.254336 4.103212 2.587545 3.302446 4.484298 4.409944 0.000000 2.352289 9.281749 9.335275 8.954410 2.899307 3.572794 6.527381 5.876907 3.086709 4.504695 3.063216 1.088880 5.425167 5.234919 6.721640 7.131992 8.608691 4.750727 3.143980 2.373963 3.999903 3.460049 1.803757 0.000000 2.338458 9.592500 9.369410 8.862528 2.951853 2.812591 6.843033 5.117105 3.856290 4.985463 4.390035 1.090186 5.709420 5.697133 6.891080 7.330279 8.720179 4.007696 3.870386 3.982487 5.381357 4.687651 1.802126 1.798265 0.000000 3.816636 5.535222 4.798903 5.503036 4.942271 3.541685 3.873470 4.146116 2.721447 2.153373 4.005368 4.790863 1.083477 3.387380 2.152907 3.368222 4.672267 3.648595 2.333351 4.653266 3.989903 4.694732 4.387806 5.334704 5.584553 0.000000 3.345802 4.750854 5.590766 4.753483 2.910046 4.174298 2.053658 4.278296 2.766070 2.164917 2.883860 4.938735 3.388433 1.083055 3.816929 3.245558 4.450015 3.979170 3.811327 3.859516 3.263119 2.306427 5.462018 4.986587 5.566154 4.299580 0.000000 5.603765 3.738978 2.418629 3.717899 6.358039 5.069829 3.379789 4.308567 4.668219 3.392522 5.819404 6.950896 2.158733 3.814879 1.081098 2.156944 2.755675 4.493350 4.667770 6.700809 5.682045 6.194342 6.705181 7.532401 7.612546 2.498785 4.896929 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:2.8243,.2943,-.183;-4.3173,-1.0403,-.6245;-4.2857,.3921,1.0097;-3.7838,1.0295,-1.0066;2.7913,.2111,-1.6627;2.2889,1.6418,.4997;-1.5148,-.7,-.9547;.174,2.7169,-.2261;1.9208,-1.1809,.5395;.4478,-.8982,.4218;2.42,-2.4594,-.1252;4.4912,.195,.4491;-.2796,-.4919,1.5384;-.2226,-.9898,-.8053;-1.631,-.1925,1.3988;-2.1858,-.3083,.1327;-3.6414,.0185,-.1154;1.1522,2.1568,.0831;2.2215,-1.1384,1.5883;3.488,-2.6013,.0452;1.8885,-3.2968,.3323;2.2247,-2.4686,-1.1974;4.4441,.1855,1.5372;4.934,-.7185,.0551;5.012,1.0779,.0782;.2047,-.4037,2.5035;.3029,-1.297,-1.7011;-2.2234,.1265,2.245; 0.8536095 0.2124013 0.1961258 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 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= 479 479 479 479 479 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1324.53262770271 -1324.53262770 1 1.320577702980e+03 -6.179588624648e+03 2.004206565740e+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 4.6749 265.21 0.0272 0.000 71 72 0.70347 -1324.36082938 2 Singlet-A 4.8497 255.65 0.0023 0.000 69 72 0.67585 70 72 -0.18153 3 Singlet-A 5.1145 242.42 0.0096 0.000 67 72 -0.11591 70 72 0.20803 71 73 0.64859 4 Singlet-A 5.2437 236.44 0.0949 0.000 67 72 -0.11851 67 73 -0.15938 69 72 0.15696 69 73 0.10643 70 72 0.56372 70 73 -0.18700 71 73 -0.25173 5 Singlet-A 5.2775 234.93 0.0116 0.000 69 73 0.66771 70 72 -0.14294 70 73 -0.14409 6 Singlet-A 5.4331 228.20 0.0056 0.000 67 72 -0.13102 67 73 -0.14937 68 72 0.55168 69 73 -0.12590 70 72 -0.15106 70 73 -0.32326 7 Singlet-A 5.7809 214.47 0.1139 0.000 67 72 0.24097 67 73 -0.12581 68 72 0.35372 68 73 -0.17708 70 72 0.14083 70 73 0.47709 8 Singlet-A 5.9292 209.11 0.0031 0.000 71 74 0.42734 71 75 0.51923 9 Singlet-A 5.9650 207.85 0.0341 0.000 67 72 0.39826 68 72 0.10650 68 73 0.53150 70 72 0.10348 70 73 -0.10328 10 Singlet-A 6.2067 199.76 0.0118 0.000 70 75 -0.11999 71 74 0.51375 71 75 -0.39297 71 78 0.17861 PT9695S Thu Nov 2 13:46:12 2023 -89.06670 -24.72777 -24.72389 -24.72370 -19.14760 -14.34844 -14.34164 -14.30128 -10.44166 -10.24811 -10.24456 -10.24407 -10.23053 -10.21943 -10.21831 -10.21023 -10.20535 -10.17919 -8.13486 -6.09784 -6.09581 -6.09489 -1.33118 -1.24474 -1.24044 -1.10631 -0.98059 -0.97186 -0.89864 -0.86213 -0.82315 -0.81357 -0.78074 -0.72624 -0.69897 -0.67210 -0.66185 -0.63016 -0.60989 -0.60760 -0.59202 -0.56876 -0.53175 -0.51923 -0.50628 -0.48914 -0.48871 -0.48518 -0.47335 -0.45932 -0.45450 -0.44970 -0.44613 -0.43938 -0.42979 -0.42829 -0.41969 -0.41690 -0.41312 -0.40950 -0.39147 -0.38528 -0.38307 -0.37553 -0.35857 -0.33476 -0.31252 -0.29992 -0.29471 -0.28621 -0.26867 -0.06922 -0.05161 -0.00914 0.00276 0.01090 0.01497 0.01797 0.02300 0.02615 0.03348 0.03920 0.04218 0.04543 0.04601 0.05699 0.06296 0.06402 0.06626 0.07411 0.07657 0.08177 0.08730 0.08772 0.09557 0.09620 0.10190 0.10403 0.10652 0.11022 0.11420 0.11944 0.12405 0.12532 0.13077 0.14044 0.14105 0.14516 0.14843 0.15491 0.15810 0.16257 0.16447 0.16785 0.16996 0.17811 0.18241 0.18583 0.18607 0.19200 0.19636 0.20120 0.20502 0.20914 0.21224 0.21653 0.21792 0.21974 0.22611 0.22828 0.22925 0.23314 0.24303 0.24392 0.24786 0.25263 0.25555 0.25924 0.26385 0.26865 0.27071 0.27785 0.27855 0.28207 0.28679 0.29221 0.29762 0.30032 0.30226 0.30994 0.31513 0.32356 0.32664 0.32964 0.34017 0.34423 0.35075 0.35269 0.35572 0.35611 0.36095 0.36807 0.37711 0.37850 0.38240 0.38818 0.39751 0.40280 0.41585 0.41802 0.42095 0.43359 0.44596 0.46272 0.46529 0.47022 0.48869 0.49841 0.51142 0.51662 0.52523 0.54361 0.54983 0.55535 0.56653 0.57461 0.57794 0.58870 0.59912 0.60935 0.61496 0.62552 0.62908 0.64285 0.64477 0.65341 0.65911 0.66935 0.67487 0.68112 0.69337 0.70231 0.70499 0.70697 0.71735 0.72787 0.72988 0.74317 0.75710 0.75980 0.76257 0.77637 0.77972 0.78931 0.79471 0.81247 0.82011 0.83825 0.84114 0.85772 0.87210 0.87827 0.89206 0.89719 0.91202 0.92004 0.93184 0.93558 0.93886 0.95406 0.96393 0.97668 0.98009 0.98961 1.00932 1.01463 1.01861 1.03204 1.04669 1.05772 1.07077 1.07793 1.10226 1.11451 1.11700 1.13076 1.14295 1.15822 1.17468 1.19816 1.20700 1.21872 1.22836 1.25710 1.27874 1.29600 1.30232 1.33609 1.34223 1.34876 1.37133 1.37291 1.39021 1.40622 1.41308 1.41552 1.42455 1.42917 1.43844 1.44674 1.46163 1.47707 1.48377 1.48737 1.50359 1.51066 1.52747 1.53649 1.53802 1.54791 1.55760 1.56383 1.56661 1.58222 1.59186 1.60747 1.61979 1.62245 1.63003 1.65854 1.66982 1.68961 1.69085 1.70399 1.72530 1.74532 1.75274 1.77666 1.78142 1.79379 1.79997 1.80311 1.81925 1.83052 1.85844 1.87857 1.88863 1.90217 1.91461 1.93043 1.93859 1.94477 1.98731 1.99052 1.99826 2.00920 2.03886 2.04834 2.06319 2.07719 2.09326 2.10378 2.11075 2.13869 2.15174 2.16124 2.17110 2.17785 2.19875 2.21170 2.22889 2.24853 2.26057 2.29775 2.30310 2.34445 2.38691 2.40594 2.42969 2.44310 2.46870 2.49211 2.50126 2.51114 2.51283 2.53506 2.54542 2.56848 2.57470 2.59628 2.61222 2.63074 2.64301 2.67441 2.69469 2.71852 2.73242 2.76102 2.77548 2.78113 2.79991 2.80775 2.83043 2.83615 2.86158 2.87059 2.88278 2.89570 2.89953 2.92138 2.92386 2.93075 2.94184 2.94641 2.95656 2.96685 2.97397 2.99252 3.01342 3.01950 3.02739 3.06448 3.08793 3.13864 3.18276 3.21272 3.26035 3.30668 3.35451 3.40410 3.42073 3.48545 3.51689 3.52627 3.58472 3.66166 3.69946 3.72019 3.72810 3.73492 3.73525 3.73810 3.75872 3.76321 3.77573 3.80934 3.82470 3.86767 3.89303 3.93899 3.94339 3.95114 3.97477 4.00760 4.05484 4.06043 4.10374 4.10551 4.11693 4.15857 4.18980 4.29732 4.40019 4.50392 4.54765 4.69661 4.70801 4.88850 4.92688 5.07887 5.09856 5.19710 5.23542 6.29940 6.33248 6.35787 6.36967 6.38573 6.41353 6.46418 6.70837 6.74663 8.12583 17.38172 17.40368 17.48169 23.50648 23.69190 23.80897 23.90164 23.90907 23.96887 24.00473 24.04732 24.12824 24.35379 35.56428 35.66311 35.89031 49.88119 66.73722 66.75331 66.82092 189.26972 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 0.670239 -0.115067 -0.154787 -0.110786 -0.253070 -0.170830 -0.117812 -0.479876 -0.501466 1.044948 -0.734566 -0.684162 -0.170670 -0.791503 -0.293252 -0.548712 1.075990 0.075686 0.287693 0.189003 0.196944 0.209543 0.278364 0.258821 0.267680 0.188191 0.192731 0.190725 -0.00000 11.9328 -9.8730 8.5010 17.6673 -91.1970 -124.4084 -111.1070 -9.9111 5.0596 0.1450 17.7071 -15.5042 -2.2029 -9.9111 5.0596 0.1450 189.5674 -72.3154 28.8626 4.4508 -20.0949 55.3480 -22.2109 -9.6814 2.1589 -2.0376 -4304.3532 -1271.7448 -558.4209 -67.5112 105.7116 -51.7584 12.7791 30.5080 3.3147 -986.0395 -949.9057 -295.0062 -18.2476 -13.3014 -22.6851 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2023-11-02T00:00:00.000 0 Electronic spectrum Sulfoxaflor CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.5326277 RMSD=2.508e-09 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.9530638322 -0.1870417579 0.284474302 0 4.3081952133 -0.6735497673 0.1604979612 0 4.0250304143 1.2320443324 -0.8454608023 0 3.5598130859 1.0372550252 1.2685924384 0 -2.8326886511 -0.788882749 1.633851235 0 -2.6139260903 1.3717486521 0.1307719298 0 1.5065331838 -0.8323377311 0.6122395351 0 -0.6021913239 2.3753440828 1.180136768 0 -1.9244045774 -1.1790646093 -0.9289646334 0 -0.4898916925 -0.7725876466 -0.7281289509 0 -2.2366532394 -2.6628995805 -0.767410583 0 -4.6282919513 -0.2644967357 -0.3283584362 0 0.1257178127 0.094775764 -1.6278567481 0 0.2504617694 -1.2110053866 0.3779231631 0 1.4388738169 0.4934098036 -1.3996259124 0 2.069410491 0.0039684678 -0.2650806656 0 3.4885162655 0.4024162158 0.0733926209 0 -1.524020251 1.843535612 0.6967160958 0 -2.2829178608 -0.8029294843 -1.8893133019 0 -3.2886395079 -2.8688455981 -0.9695306997 0 -1.6368045291 -3.2067550748 -1.5004963356 0 -1.9852882424 -3.0299806525 0.2275373676 0 -4.6379041349 0.1217078996 -1.3466600426 0 -4.941079185 -1.3066937961 -0.2877482507 0 -5.2274372804 0.3537743949 0.3404247413 0 -0.4158307568 0.4599671424 -2.4923115514 0 -0.1879771621 -1.8822097542 1.1061151061 0 1.9449332621 1.1662903393 -2.0777910856 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 scrf=(smd,Solvent=Water) 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:-2.9531,-.187,.2845;4.3082,-.6735,.1605;4.025,1.232,-.8455;3.5598,1.0373,1.2686;-2.8327,-.7889,1.6339;-2.6139,1.3717,.1308;1.5065,-.8323,.6122;-.6022,2.3753,1.1801;-1.9244,-1.1791,-.929;-.4899,-.7726,-.7281;-2.2367,-2.6629,-.7674;-4.6283,-.2645,-.3284;.1257,.0948,-1.6279;.2505,-1.211,.3779;1.4389,.4934,-1.3996;2.0694,.004,-.2651;3.4885,.4024,.0734;-1.524,1.8435,.6967;-2.2829,-.8029,-1.8893;-3.2886,-2.8688,-.9695;-1.6368,-3.2068,-1.5005;-1.9853,-3.03,.2275;-4.6379,.1217,-1.3467;-4.9411,-1.3067,-.2877;-5.2274,.3538,.3404;-.4158,.46,-2.4923;-.188,-1.8822,1.1061;1.9449,1.1663,-2.0778; oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF18/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Sulfoxaflor CONF18 water 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 1530.2932566067 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 -0.0335581847 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.278595 0.000000 7.210018 2.173344 0.000000 6.699624 2.171360 2.173382 0.000000 1.482404 7.292208 7.566997 6.658248 0.000000 1.602644 7.218026 6.711802 6.286619 2.641104 0.000000 4.517947 2.842287 3.567827 2.853443 4.458074 4.697658 0.000000 3.590910 5.869183 5.178934 4.372709 3.897859 2.481017 3.880522 0.000000 1.874749 6.347265 6.419984 6.310148 2.746861 2.846951 3.777150 4.339398 0.000000 2.726801 4.880687 4.941340 4.864415 3.326847 3.138058 2.405384 3.682874 1.504455 0.000000 2.783806 6.903156 7.374643 7.171853 3.103749 4.150597 4.389286 5.643430 1.524915 2.574101 0.000000 1.785484 8.959191 8.796989 8.443333 2.710985 2.635483 6.232435 5.045176 2.916877 4.188595 3.415412 0.000000 3.635289 4.613204 4.136443 4.590283 4.491298 3.497011 2.790022 3.689942 2.512792 1.393128 3.731747 4.941496 0.000000 3.364493 4.098943 4.659670 4.098753 3.355795 3.864766 1.332670 3.772594 2.537522 1.401315 3.099278 5.019656 2.396618 0.000000 4.752718 3.468254 2.746067 3.451600 5.393747 4.420270 2.410350 3.789828 3.785543 2.402872 4.885845 6.207458 1.391178 2.734417 0.000000 5.056060 2.377458 2.381063 2.375107 5.316496 4.895014 1.336387 3.853509 4.217922 2.714310 5.089863 6.703379 2.375573 2.279954 1.387199 0.000000 6.471937 1.355420 1.349230 1.355214 6.619052 6.179215 2.396504 4.674528 5.727610 4.225021 6.548334 8.154064 3.781178 3.630546 2.525688 1.512345 0.000000 2.517013 6.374793 5.791735 5.179044 3.085525 1.315588 4.043722 1.168882 3.455323 3.153364 4.791604 3.889869 3.344164 3.546919 3.872497 4.149916 5.252702 0.000000 2.356643 6.903712 6.709766 6.891745 3.565829 2.986559 4.540768 4.727345 1.091915 2.136402 2.172624 2.868322 2.583749 3.424164 3.971401 4.715080 6.214059 3.777201 0.000000 2.979465 7.988003 8.385849 8.195616 3.363292 4.432668 5.444542 6.272129 2.172129 3.505077 1.090844 2.998067 4.568838 4.133921 5.817141 6.120295 7.597281 5.300641 2.474972 0.000000 3.746642 6.672260 7.224153 7.258396 4.135261 4.957671 4.470132 6.278220 2.126239 2.799488 1.092251 4.356580 3.744704 3.327649 4.812608 5.056780 6.463138 5.508711 2.519329 1.767673 0.000000 3.003687 6.720506 7.445812 6.955167 2.778188 4.447445 4.143724 5.660207 2.183368 2.871469 1.089887 3.865539 4.202730 2.886151 5.175599 5.088035 6.462789 4.917729 3.086972 1.776981 1.771663 0.000000 2.365293 9.106956 8.748170 8.653343 3.601587 2.800338 6.519325 5.267880 3.038019 4.288164 3.722308 1.089121 4.771990 5.352236 6.088366 6.794979 8.254336 4.103212 2.587545 3.302446 4.484298 4.409944 0.000000 2.352289 9.281749 9.335275 8.954410 2.899307 3.572794 6.527381 5.876907 3.086709 4.504695 3.063216 1.088880 5.425167 5.234919 6.721640 7.131992 8.608691 4.750727 3.143980 2.373963 3.999903 3.460049 1.803757 0.000000 2.338458 9.592500 9.369410 8.862528 2.951853 2.812591 6.843033 5.117105 3.856290 4.985463 4.390035 1.090186 5.709420 5.697133 6.891080 7.330279 8.720179 4.007696 3.870386 3.982487 5.381357 4.687651 1.802126 1.798265 0.000000 3.816636 5.535222 4.798903 5.503036 4.942271 3.541685 3.873470 4.146116 2.721447 2.153373 4.005368 4.790863 1.083477 3.387380 2.152907 3.368222 4.672267 3.648595 2.333351 4.653266 3.989903 4.694732 4.387806 5.334704 5.584553 0.000000 3.345802 4.750854 5.590766 4.753483 2.910046 4.174298 2.053658 4.278296 2.766070 2.164917 2.883860 4.938735 3.388433 1.083055 3.816929 3.245558 4.450015 3.979170 3.811327 3.859516 3.263119 2.306427 5.462018 4.986587 5.566154 4.299580 0.000000 5.603765 3.738978 2.418629 3.717899 6.358039 5.069829 3.379789 4.308567 4.668219 3.392522 5.819404 6.950896 2.158733 3.814879 1.081098 2.156944 2.755675 4.493350 4.667770 6.700809 5.682045 6.194342 6.705181 7.532401 7.612546 2.498785 4.896929 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:2.8243,.2943,-.183;-4.3173,-1.0403,-.6245;-4.2857,.3921,1.0097;-3.7838,1.0295,-1.0066;2.7913,.2111,-1.6627;2.2889,1.6418,.4997;-1.5148,-.7,-.9547;.174,2.7169,-.2261;1.9208,-1.1809,.5395;.4478,-.8982,.4218;2.42,-2.4594,-.1252;4.4912,.195,.4491;-.2796,-.4919,1.5384;-.2226,-.9898,-.8053;-1.631,-.1925,1.3988;-2.1858,-.3083,.1327;-3.6414,.0185,-.1154;1.1522,2.1568,.0831;2.2215,-1.1384,1.5883;3.488,-2.6013,.0452;1.8885,-3.2968,.3323;2.2247,-2.4686,-1.1974;4.4441,.1855,1.5372;4.934,-.7185,.0551;5.012,1.0779,.0782;.2047,-.4037,2.5035;.3029,-1.297,-1.7011;-2.2234,.1265,2.245; 0.8536095 0.2124013 0.1961258 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= 2.73D-06 NBF= 800 NBsUse= 798 1.00D-06 EigRej= 9.86D-07 NBFU= 798 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 -1324.53542639505 -1324.58298069603 -0.047554300979 -1324.62847267915 -0.045491983122 -1324.63176821557 -0.003295536421 -1324.63190984083 -0.000141625260 -1324.63193874366 -0.000028902823 -1324.63194163910 -0.000002895446 -1324.63194207397 -0.000000434872 -1324.63194210187 -0.000000027898 -1324.63194210497 -0.000000003100 -1324.63194210509 -0.000000000114 -1324.63194210517 -0.000000000080 -1324.63194211 12 1.320135883753e+03 -6.179992954176e+03 2.004953400093e+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. PT12216.500S Thu Nov 2 13:54:44 2023 -89.05312 -24.72533 -24.72165 -24.72148 -19.14645 -14.34700 -14.33917 -14.29890 -10.43618 -10.24437 -10.24249 -10.24029 -10.22730 -10.21534 -10.21498 -10.20732 -10.20242 -10.17669 -8.11599 -6.07880 -6.07756 -6.07703 -1.32488 -1.23978 -1.23575 -1.09384 -0.97630 -0.96528 -0.89352 -0.85797 -0.81922 -0.80854 -0.77666 -0.72287 -0.69431 -0.66824 -0.65836 -0.62547 -0.60611 -0.60371 -0.58863 -0.56312 -0.52795 -0.51376 -0.50131 -0.48638 -0.48617 -0.48233 -0.47071 -0.45693 -0.45266 -0.44773 -0.44419 -0.43733 -0.42759 -0.42687 -0.41759 -0.41500 -0.41191 -0.40710 -0.38948 -0.38319 -0.38100 -0.37428 -0.35755 -0.33399 -0.31094 -0.29874 -0.29294 -0.28452 -0.26832 -0.06729 -0.05006 -0.00918 0.00532 0.00994 0.01472 0.01823 0.02200 0.02644 0.03272 0.03868 0.04125 0.04431 0.04488 0.05515 0.06232 0.06293 0.06503 0.07365 0.07556 0.08118 0.08556 0.08611 0.09417 0.09509 0.09977 0.10329 0.10503 0.10899 0.11523 0.11710 0.12297 0.12425 0.13087 0.13601 0.13805 0.14148 0.14609 0.15210 0.15559 0.16052 0.16218 0.16665 0.16877 0.17600 0.17908 0.17967 0.18411 0.18945 0.19503 0.19767 0.20050 0.20504 0.21098 0.21235 0.21399 0.21830 0.21974 0.22432 0.22686 0.23308 0.23646 0.23912 0.24185 0.24873 0.25088 0.25150 0.25576 0.25795 0.26095 0.26687 0.27436 0.27782 0.27905 0.28535 0.28935 0.29214 0.29827 0.30279 0.30962 0.31199 0.31600 0.31985 0.32708 0.33338 0.33418 0.33475 0.34091 0.34175 0.34703 0.35281 0.35506 0.35948 0.36472 0.36772 0.37086 0.37411 0.37691 0.38652 0.38715 0.39325 0.40362 0.40500 0.40869 0.41580 0.42042 0.42565 0.42816 0.43174 0.44109 0.44676 0.45901 0.46707 0.47383 0.47958 0.48689 0.49271 0.49476 0.50387 0.51111 0.51642 0.51920 0.52501 0.52973 0.53565 0.54176 0.54837 0.54938 0.55828 0.56649 0.56952 0.57065 0.57869 0.58242 0.58440 0.59038 0.60312 0.60944 0.61164 0.61973 0.62731 0.63080 0.63451 0.63918 0.64297 0.64802 0.65897 0.66212 0.67353 0.67578 0.68102 0.68438 0.69304 0.69390 0.70009 0.70386 0.71048 0.71329 0.71693 0.72381 0.73063 0.73169 0.73906 0.74083 0.75198 0.75571 0.76165 0.76832 0.77053 0.77736 0.78496 0.79378 0.79815 0.80541 0.81213 0.81420 0.82172 0.82960 0.83766 0.84113 0.85014 0.85367 0.86642 0.87137 0.87557 0.88431 0.89780 0.90141 0.90790 0.91188 0.91964 0.92611 0.94012 0.94231 0.94945 0.95901 0.98070 0.98243 0.98416 0.99602 0.99991 1.00714 1.02020 1.02940 1.04086 1.04869 1.05716 1.07126 1.07448 1.08726 1.09139 1.09237 1.09965 1.11260 1.11842 1.12528 1.12901 1.13519 1.14195 1.14859 1.15713 1.15945 1.16978 1.17514 1.18014 1.18752 1.19221 1.19855 1.20251 1.21608 1.22357 1.22705 1.23330 1.24320 1.24876 1.25082 1.25452 1.26662 1.27319 1.28495 1.28980 1.29526 1.29883 1.30392 1.31383 1.31472 1.32180 1.32764 1.33063 1.33502 1.34686 1.34990 1.35365 1.36852 1.37493 1.37719 1.38404 1.38742 1.38991 1.39712 1.39996 1.40501 1.40817 1.41444 1.41835 1.42855 1.43335 1.44341 1.44977 1.45727 1.46077 1.46835 1.47955 1.48585 1.50204 1.50503 1.50987 1.52383 1.52645 1.53381 1.54092 1.55277 1.55548 1.56662 1.57631 1.58794 1.59831 1.61149 1.61880 1.62270 1.63048 1.63832 1.66226 1.66819 1.68189 1.68666 1.69120 1.69525 1.70600 1.71479 1.71880 1.73499 1.74294 1.76171 1.77077 1.78307 1.78824 1.79472 1.80769 1.82143 1.82304 1.85458 1.85755 1.87453 1.88113 1.89560 1.90103 1.91731 1.93193 1.94108 1.95117 1.96613 1.97016 1.98083 1.99189 2.00209 2.00757 2.02215 2.04621 2.05296 2.07178 2.07705 2.08600 2.09451 2.09902 2.11242 2.12418 2.13337 2.15667 2.16866 2.17774 2.19760 2.20926 2.22566 2.23321 2.24850 2.25674 2.26873 2.28677 2.29297 2.31721 2.32374 2.33641 2.35030 2.37073 2.37751 2.39082 2.40976 2.43327 2.43577 2.44696 2.45854 2.47089 2.48941 2.51241 2.51492 2.52999 2.54794 2.56496 2.57630 2.59709 2.61808 2.62780 2.66161 2.68748 2.70636 2.71710 2.72842 2.74442 2.76650 2.77358 2.78650 2.79283 2.81618 2.83873 2.84751 2.85905 2.86495 2.87599 2.88701 2.89128 2.89794 2.90855 2.91721 2.92273 2.93367 2.94456 2.96011 2.97094 2.98132 2.99525 2.99644 3.00643 3.01539 3.03561 3.04322 3.04701 3.06697 3.07541 3.08497 3.09973 3.11070 3.12869 3.13398 3.14710 3.15944 3.16733 3.17071 3.17639 3.18496 3.21204 3.22330 3.22819 3.23925 3.25065 3.25444 3.26343 3.29174 3.29754 3.30552 3.32682 3.34512 3.35975 3.36023 3.37012 3.38002 3.38726 3.39471 3.41045 3.43773 3.46173 3.46950 3.47900 3.49986 3.50962 3.52011 3.53373 3.54030 3.54589 3.55213 3.57520 3.58954 3.59906 3.61565 3.62398 3.63865 3.64750 3.67645 3.68108 3.68196 3.68721 3.69483 3.69953 3.70507 3.71284 3.73465 3.74022 3.74472 3.74964 3.78287 3.80009 3.83912 3.85484 3.86554 3.90874 3.91583 3.93012 3.95388 3.96506 3.97303 3.97779 3.99755 4.02173 4.06763 4.08464 4.10076 4.11546 4.14625 4.15537 4.16217 4.18888 4.19593 4.22195 4.23123 4.23866 4.27113 4.27616 4.28294 4.28559 4.29858 4.32282 4.33413 4.35081 4.35596 4.36636 4.37477 4.38419 4.40576 4.42536 4.43899 4.44708 4.46522 4.47553 4.48730 4.50506 4.52098 4.52708 4.53425 4.54477 4.55600 4.56229 4.57952 4.58798 4.62227 4.62352 4.63307 4.64123 4.65669 4.68316 4.69137 4.70909 4.71655 4.72053 4.73231 4.74048 4.75126 4.76074 4.77563 4.79100 4.80112 4.84063 4.85188 4.87661 4.90325 4.90885 4.91376 4.92313 4.94109 4.94552 4.97945 5.00721 5.01843 5.04732 5.06381 5.07000 5.12590 5.15772 5.16266 5.17651 5.18495 5.19500 5.20982 5.24366 5.26134 5.37257 5.38527 5.40137 5.41258 5.44829 5.48440 5.53600 5.61373 5.68109 5.69768 5.70319 5.70744 5.79486 5.81097 5.83219 5.86610 5.88154 5.97671 6.01523 6.10626 6.12169 6.13036 6.19815 6.35091 6.36831 6.46467 6.50135 6.51298 6.52648 6.55108 6.58201 6.58939 6.59761 6.59866 6.61600 6.62115 6.63877 6.69893 6.71029 6.72423 6.73493 6.77569 6.78671 6.80624 6.83574 6.85665 6.87778 6.89235 6.94469 7.04912 7.05839 7.06571 7.10703 7.15374 7.18064 7.19471 7.20897 7.22479 7.25783 7.26159 7.27783 7.29718 7.30141 7.32524 7.35398 7.36415 7.38417 7.41161 7.42224 7.44736 7.45762 7.47327 7.49739 7.50895 7.55709 7.57295 7.58846 7.61712 7.66301 7.67617 7.69524 7.75017 7.76882 7.78152 7.82300 7.84590 7.87856 7.89020 7.93841 8.00031 8.02027 8.03897 8.08665 8.09079 8.12260 8.18349 8.23320 8.24512 8.31900 8.38426 8.42694 8.65501 8.79381 8.92675 8.98834 9.08756 9.13550 10.23922 10.25720 10.28422 10.35240 10.39177 10.50502 10.57705 10.70483 10.78330 11.06742 11.09939 11.15123 11.16254 11.20395 11.50043 14.35150 14.38190 14.46843 14.47638 14.68256 17.91462 17.94091 18.07605 19.27507 19.28334 19.31130 19.33383 19.34336 19.35057 19.36019 19.36853 19.40360 19.43683 19.45292 19.46325 19.61940 19.84540 19.85670 24.16828 24.23792 24.32758 24.41688 24.49523 24.92389 25.20943 25.37396 25.40522 25.68013 36.04480 36.32177 37.36841 50.12504 66.98083 67.02421 67.04316 190.00403 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 0.589829 -0.482900 -0.547503 -0.484206 -0.585319 -0.764416 -1.171254 -1.147049 -0.362933 1.000645 -0.365203 -0.227386 0.024015 -0.306021 -0.180604 0.032482 1.886882 1.231696 0.167380 0.174504 0.177932 0.194451 0.219427 0.210671 0.195160 0.168606 0.189545 0.161571 -0.00000 11.8929 -9.6820 8.2934 17.4345 -90.0497 -123.6948 -110.0150 -9.3493 4.9603 0.3694 17.8701 -15.7750 -2.0952 -9.3493 4.9603 0.3694 187.2006 -70.9355 26.9134 4.4272 -18.6091 53.8369 -20.9656 -9.1630 2.3962 -1.5616 -4270.1372 -1270.8788 -554.5149 -60.7225 103.2348 -47.3462 13.8401 27.2130 3.3962 -977.3270 -937.9557 -293.6941 -15.9789 -11.1308 -21.7188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2023-11-02T00:00:00.000 0 Single Point Sulfoxaflor CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1324.6319421 RMSD=4.775e-09 Dipole=-4.3727294,-2.9516758,-4.3836477 Quadrupole=11.7048768,-8.5462636,-3.1586132,7.9259324,6.2456024,-2.8987896 PG=C01 [X(C10H10F3N3O1S1)] 0 -2.9530638322 -0.1870417579 0.284474302 0 4.3081952133 -0.6735497673 0.1604979612 0 4.0250304143 1.2320443324 -0.8454608023 0 3.5598130859 1.0372550252 1.2685924384 0 -2.8326886511 -0.788882749 1.633851235 0 -2.6139260903 1.3717486521 0.1307719298 0 1.5065331838 -0.8323377311 0.6122395351 0 -0.6021913239 2.3753440828 1.180136768 0 -1.9244045774 -1.1790646093 -0.9289646334 0 -0.4898916925 -0.7725876466 -0.7281289509 0 -2.2366532394 -2.6628995805 -0.767410583 0 -4.6282919513 -0.2644967357 -0.3283584362 0 0.1257178127 0.094775764 -1.6278567481 0 0.2504617694 -1.2110053866 0.3779231631 0 1.4388738169 0.4934098036 -1.3996259124 0 2.069410491 0.0039684678 -0.2650806656 0 3.4885162655 0.4024162158 0.0733926209 0 -1.524020251 1.843535612 0.6967160958 0 -2.2829178608 -0.8029294843 -1.8893133019 0 -3.2886395079 -2.8688455981 -0.9695306997 0 -1.6368045291 -3.2067550748 -1.5004963356 0 -1.9852882424 -3.0299806525 0.2275373676 0 -4.6379041349 0.1217078996 -1.3466600426 0 -4.941079185 -1.3066937961 -0.2877482507 0 -5.2274372804 0.3537743949 0.3404247413 0 -0.4158307568 0.4599671424 -2.4923115514 0 -0.1879771621 -1.8822097542 1.1061151061 0 1.9449332621 1.1662903393 -2.0777910856