Gaussian 16 GINC-BELVIS18 VALENTIN Optimization Clothianidin/ CONF2 water EM64L-G16RevC.01 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 64 64 394 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C6H8ClN5O2S)] C1[X(C6H8ClN5O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 241.6144999999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.418,1.7744,1.5038;1.0559,.7951,.0014;-3.5257,.9065,.58;-2.3764,2.3379,-.5109;-.9557,-1.7821,-.9469;-2.7772,-1.5931,.4313;3.3448,-.3601,-.0486;-1.7634,.2869,-.664;-2.5905,1.1842,-.1727;.1237,-1.2452,-1.7515;1.2281,-.6361,-.9531;-1.8809,-1.0203,-.355;2.5032,-1.0869,-.8446;-2.823,-3.0106,.713;2.7082,.6384,.447;-.2726,-.5397,-2.4784;.5429,-2.0774,-2.3143;-.8802,-2.7525,-.6828;2.8766,-1.9687,-1.3449;-3.4549,-.98,.8579;-1.9148,-3.3555,1.2094;-2.9779,-3.5987,-.1919;-3.6587,-3.1922,1.3805; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5088019/Gau-27983.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5088019/" chk=/home/valentin/Almacen/Insecticides/G4/Clothianidin/gaussian/water/CONF2/op #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 Clothianidin/ CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 13 14 14 14 15 11 15 9 9 10 12 18 12 14 20 13 15 9 12 11 16 17 13 19 21 22 23 1.7062 1.7289 1.7184 1.2322 1.2211 1.4494 1.3368 1.0085 1.3227 1.446 1.0085 1.3676 1.2837 1.3156 1.3483 1.4927 1.0878 1.0885 1.3567 1.0804 1.0909 1.0903 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 12 12 12 14 13 9 3 3 4 5 5 5 11 11 16 2 2 10 5 5 6 7 7 11 6 6 6 21 21 22 1 1 2 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 12 18 18 14 20 20 15 12 4 8 8 11 16 17 16 17 17 10 13 13 6 8 8 11 19 19 21 22 23 22 23 23 2 7 7 88.3909 123.3776 116.4891 118.9644 124.1803 116.3305 119.4856 109.4438 121.3893 121.0067 123.476 115.5173 113.9057 109.8688 106.8934 111.2426 107.6749 106.897 124.0162 108.9339 127.0498 119.0381 112.9981 127.9633 116.6393 119.3768 123.9838 111.8499 111.8154 107.9594 108.9942 107.9655 108.1096 119.9928 123.4148 116.5918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 15 15 11 11 8 12 12 12 18 18 18 10 10 18 18 14 14 20 20 12 12 12 20 20 20 15 15 13 13 12 12 9 9 5 5 16 16 17 17 2 2 10 10 2 2 2 2 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 15 15 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 15 15 9 9 12 12 11 11 11 11 11 11 13 13 13 13 10 13 1 7 3 11 16 17 11 16 17 6 8 6 8 5 8 5 8 21 22 23 21 22 23 11 19 1 2 3 4 5 6 2 13 2 13 2 13 7 19 7 19 179.8406 -0.0703 -179.5668 0.1434 179.9905 76.3395 -49.2226 -164.864 -91.1495 143.2883 27.647 -175.629 4.5841 -8.4322 171.781 0.6031 -179.6458 179.9068 -0.3421 61.5528 -61.0098 -179.8068 -117.7303 119.7072 0.9101 0.108 -179.985 179.5322 -0.1671 -0.8085 179.1817 179.9303 0.1666 -66.6236 113.2709 58.2082 -121.8973 175.0264 -5.0791 -0.0047 -179.9069 -179.9122 0.1856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 409 A 394 A 635 409 1246.6362077317 23 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= 394 RedAO= T EigKep= 5.74D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00408 0.01053 0.01223 0.01346 0.01653 0.02113 0.02389 0.02456 0.02501 0.02607 0.02673 0.02781 0.03293 0.04241 0.06332 0.06666 0.07434 0.07807 0.08331 0.10248 0.13500 0.15031 0.15770 0.16007 0.16034 0.16054 0.16217 0.20287 0.22283 0.22575 0.23437 0.24107 0.24899 0.25025 0.25189 0.27617 0.28398 0.30486 0.32423 0.33803 0.34540 0.34725 0.34834 0.34879 0.35184 0.35342 0.35750 0.35961 0.38672 0.40527 0.43668 0.46345 0.46428 0.50480 0.52586 0.55727 0.61097 0.64017 0.70754 0.82378 0.92609 1.04194 -3.74115108e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.28012 3.31356 3.29439 2.37730 2.35864 2.77157 2.54381 1.90974 2.51227 2.75777 1.91376 2.61178 2.44015 2.50714 2.58302 2.83455 2.05611 2.05895 2.57244 2.04303 2.06586 2.06496 2.05453 1.53628 2.16532 2.02587 2.05811 2.17026 2.01645 2.09640 1.91341 2.11074 2.09793 2.16481 2.02044 1.98815 1.90658 1.86186 1.94053 1.88110 1.88087 2.16315 1.90325 2.21678 2.08592 1.97838 2.21884 2.03846 2.08125 2.16347 1.93948 1.93861 1.88161 1.90718 1.89731 1.89864 2.10136 2.14843 2.03338 -3.13661 0.00070 -3.13583 -0.00025 3.13874 1.34549 -0.83599 -2.86452 -1.51279 2.58892 0.56039 -3.00556 0.14677 -0.15211 3.00022 0.02398 -3.12999 -3.13051 -0.00129 1.05827 -1.06889 3.13572 -2.06987 2.08616 0.00759 0.00088 3.13890 3.13512 -0.00027 -0.03018 3.10844 -3.11261 0.04071 -1.22371 1.92295 0.93956 -2.19697 2.99730 -0.13922 -0.00105 -3.13889 3.13609 -0.00175 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00009 0.00013 0.00004 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00006 0.00003 0.00002 0.00011 -0.00008 -0.00012 0.00011 0.00001 -0.00000 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00005 -0.00009 -0.00000 -0.00002 -0.00000 0.00003 -0.00001 0.00003 -0.00005 -0.00000 0.00005 0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00000 0.00003 0.00001 0.00003 -0.00004 -0.00000 -0.00005 0.00005 -0.00004 -0.00004 -0.00001 0.00001 0.00005 0.00003 -0.00008 0.00003 0.00004 0.00012 -0.00013 0.00006 0.00012 -0.00019 0.00015 0.00015 0.00012 0.00032 0.00032 0.00029 -0.00005 -0.00006 -0.00023 -0.00025 -0.00028 -0.00027 0.00019 0.00021 0.00031 0.00035 0.00034 -0.00018 -0.00014 -0.00016 -0.00004 0.00012 -0.00001 -0.00007 0.00009 -0.00011 -0.00018 -0.00019 -0.00012 0.00017 -0.00010 0.00019 -0.00009 0.00020 0.00013 -0.00004 -0.00013 -0.00030 -0.00003 -0.00005 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00003 0.00005 0.00002 -0.00006 0.00001 0.00001 0.00001 0.00004 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00000 -0.00002 0.00005 -0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00003 -0.00003 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00010 0.00006 -0.00008 -0.00002 0.00008 -0.00009 -0.00008 -0.00005 -0.00007 -0.00005 -0.00002 0.00010 -0.00004 0.00007 -0.00007 -0.00031 -0.00015 -0.00001 0.00015 0.00016 0.00015 0.00015 -0.00015 -0.00016 -0.00017 0.00008 -0.00005 0.00004 -0.00003 0.00014 0.00022 -0.00002 -0.00017 0.00006 -0.00013 0.00003 -0.00015 -0.00001 -0.00020 -0.00009 0.00005 0.00007 0.00022 0.00006 0.00008 0.00003 0.00001 0.00003 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00003 -0.00010 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00008 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00002 0.00003 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00007 0.00002 0.00005 0.00002 -0.00007 -0.00003 0.00010 -0.00012 0.00006 0.00008 0.00008 0.00026 0.00027 0.00028 0.00005 -0.00010 -0.00016 -0.00031 -0.00060 -0.00042 0.00018 0.00036 0.00047 0.00051 0.00049 -0.00034 -0.00030 -0.00033 0.00004 0.00006 0.00003 -0.00010 0.00023 0.00011 -0.00019 -0.00036 -0.00007 0.00003 -0.00007 0.00003 -0.00010 0.00000 0.00003 0.00001 -0.00005 -0.00008 3.28017 3.31364 3.29442 2.37731 2.35867 2.77157 2.54379 1.90975 2.51225 2.75778 1.91376 2.61185 2.44011 2.50705 2.58306 2.83456 2.05611 2.05896 2.57243 2.04303 2.06587 2.06496 2.05454 1.53625 2.16536 2.02579 2.05810 2.17026 2.01646 2.09640 1.91340 2.11077 2.09791 2.16482 2.02046 1.98817 1.90657 1.86188 1.94051 1.88109 1.88086 2.16315 1.90326 2.21677 2.08591 1.97841 2.21881 2.03845 2.08120 2.16353 1.93946 1.93861 1.88163 1.90717 1.89732 1.89865 2.10129 2.14845 2.03343 -3.13659 0.00063 -3.13585 -0.00015 3.13862 1.34555 -0.83591 -2.86444 -1.51253 2.58919 0.56067 -3.00551 0.14667 -0.15227 2.99991 0.02338 -3.13041 -3.13033 -0.00093 1.05874 -1.06838 3.13621 -2.07021 2.08585 0.00726 0.00092 3.13896 3.13516 -0.00037 -0.02995 3.10855 -3.11280 0.04035 -1.22378 1.92299 0.93949 -2.19693 2.99720 -0.13922 -0.00102 -3.13888 3.13603 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.000766 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.833948e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 13 14 14 14 15 11 15 9 9 10 12 18 12 14 20 13 15 9 12 11 16 17 13 19 21 22 23 1.7358 1.7535 1.7433 1.258 1.2481 1.4667 1.3461 1.0106 1.3294 1.4593 1.0127 1.3821 1.2913 1.3267 1.3669 1.5 1.088 1.0896 1.3613 1.0811 1.0932 1.0927 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 10 12 12 12 14 13 9 3 3 4 5 5 5 11 11 16 2 2 10 5 5 6 7 7 11 6 6 6 21 21 22 1 1 2 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 12 18 18 14 20 20 15 12 4 8 8 11 16 17 16 17 17 10 13 13 6 8 8 11 19 19 21 22 23 22 23 23 2 7 7 88.0223 124.0637 116.0738 117.9212 124.347 115.5342 120.1147 109.6305 120.9365 120.2026 124.0343 115.7629 113.9125 109.2388 106.6767 111.1843 107.7792 107.7658 123.9394 109.048 127.0121 119.5142 113.3525 127.13 116.7951 119.2468 123.9578 111.1239 111.0743 107.8083 109.2735 108.7078 108.7841 120.399 123.0959 116.5041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 15 15 11 11 8 12 12 12 18 18 18 10 10 18 18 14 14 20 20 12 12 12 20 20 20 15 15 13 13 12 12 9 9 5 5 16 16 17 17 2 2 10 2 2 2 2 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 15 15 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 15 15 9 9 12 12 11 11 11 11 11 11 13 13 13 10 13 1 7 3 11 16 17 11 16 17 6 8 6 8 5 8 5 8 21 22 23 21 22 23 11 19 1 2 3 4 5 6 2 13 2 13 2 13 7 19 7 -179.7145 0.04 -179.6697 -0.0144 179.8367 77.0908 -47.8986 -164.1247 -86.6763 148.3343 32.1082 -172.206 8.4096 -8.7154 171.9002 1.3739 -179.3349 -179.3651 -0.0739 60.6345 -61.2427 179.6638 -118.5947 119.5281 0.4346 0.0503 179.8457 179.6294 -0.0157 -1.729 178.1007 -178.3394 2.3325 -70.1134 110.1772 53.8326 -125.8768 171.7327 -7.9768 -0.0604 -179.8451 179.6846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0214892280 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.418,1.7744,1.5038;1.0559,.7951,.0014;-3.5257,.9065,.58;-2.3764,2.3379,-.5108;-.9557,-1.7821,-.9469;-2.7772,-1.5931,.4313;3.3448,-.3601,-.0486;-1.7634,.2869,-.664;-2.5905,1.1842,-.1727;.1237,-1.2452,-1.7515;1.2281,-.6361,-.9531;-1.8809,-1.0202,-.355;2.5032,-1.0869,-.8446;-2.823,-3.0106,.713;2.7082,.6384,.447;-.2726,-.5397,-2.4784;.5429,-2.0774,-2.3143;-.8802,-2.7525,-.6828;2.8766,-1.9687,-1.3449;-3.4549,-.9801,.8579;-1.9148,-3.3555,1.2094;-2.978,-3.5987,-.1919;-3.6588,-3.1922,1.3805; 0.000000 2.965713 0.000000 7.058463 4.619400 0.000000 6.160504 3.797851 2.135319 0.000000 6.146881 3.404163 4.020650 4.379868 0.000000 7.132338 4.536644 2.613506 4.062092 2.291985 0.000000 2.640342 2.564375 7.014551 6.342355 4.617741 6.263344 0.000000 5.810256 2.941055 2.244417 2.146115 2.239048 2.400381 5.185676 0.000000 6.265819 3.671239 1.232215 1.221081 3.474400 2.848355 6.134167 1.315573 0.000000 5.528769 2.846892 4.835774 4.541895 1.449408 3.647071 3.749482 2.662952 3.970146 0.000000 4.079527 1.728934 5.227726 4.693934 2.466238 4.344497 2.318345 3.143983 4.301666 1.492682 0.000000 6.272452 3.470993 2.700371 3.398057 1.336783 1.322743 5.276183 1.348313 2.323026 2.453501 3.189263 0.000000 3.812983 2.520349 6.507729 5.970832 3.529498 5.455821 1.367554 4.485904 5.617339 2.551305 1.356725 4.411835 0.000000 7.903881 5.480509 3.981890 5.504852 2.784115 1.445973 6.756258 3.727254 4.293622 4.227711 4.982497 2.447353 5.873183 0.000000 1.706181 1.718447 6.241105 5.446015 4.607199 5.921929 1.283738 4.620949 5.362626 3.880853 2.403209 4.945146 2.164946 6.631755 0.000000 5.901963 3.113856 4.693430 4.071576 2.087036 3.981094 4.361380 2.489503 3.696061 1.087772 2.141947 2.706780 3.267034 4.774413 4.339458 0.000000 6.138413 3.725170 5.816713 5.591878 2.050009 4.335412 3.991630 3.692146 5.004247 1.088500 2.097511 3.291096 2.642672 4.622179 4.437210 1.748247 0.000000 6.614260 4.099076 4.688527 5.308515 1.008486 2.486828 4.896569 3.165181 4.322427 2.102796 2.999482 2.027249 3.774546 2.406142 5.064719 2.913720 2.267718 0.000000 4.734870 3.572968 7.277490 6.843725 3.857393 5.938108 2.118301 5.203919 6.419028 2.875221 2.155636 4.951110 1.080442 6.148619 3.168030 3.639265 2.529373 3.894334 0.000000 7.432444 4.922677 1.908256 3.747700 3.185428 1.008504 6.887862 2.604362 2.548242 4.436912 5.032764 1.987489 6.197453 2.131538 6.385330 4.631637 5.220089 3.484940 6.776261 0.000000 7.405466 5.245193 4.599545 5.965444 2.836385 2.110723 6.182117 4.098721 4.793289 4.168431 4.684985 2.810993 5.374339 1.090931 6.156680 4.921937 4.482223 2.239344 5.604013 2.852735 0.000000 8.523721 5.967872 4.603588 5.975494 2.821272 2.109809 7.105397 4.098285 4.798658 4.194258 5.200698 2.806870 6.064458 1.090286 7.119967 4.680257 4.383542 2.314695 6.185626 2.861271 1.775700 0.000000 8.646551 6.326858 4.178284 5.983583 3.835599 2.057993 7.688525 4.458319 4.765168 5.282755 5.988373 3.299987 6.881304 1.084922 7.488888 5.778678 5.705103 3.488737 7.185781 2.282157 1.759920 1.761005 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.9277,1.096,.9317;1.262,.4738,-.2095;-3.0574,1.9804,.4328;-1.6825,2.7322,-1.0177;-1.4312,-1.5983,-.4124;-3.003,-.5877,.9147;3.1559,-1.2443,-.0162;-1.642,.6178,-.6524;-2.1569,1.7994,-.3887;-.3296,-1.5904,-1.3543;.9651,-1.1356,-.767;-2.0664,-.4915,-.0143;2.0831,-1.8805,-.5772;-3.3898,-1.8262,1.5531;2.8507,-.0201,.2209;-.5948,-.9999,-2.2285;-.1963,-2.616,-1.6938;-1.5866,-2.4584,.0908;2.1654,-2.9246,-.8425;-3.4546,.2724,1.1855;-2.5604,-2.2778,2.0992;-3.7768,-2.5489,.8343;-4.1776,-1.6037,2.2651; 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0.7380520 0.2779209 0.2327525 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= 403 403 403 403 403 MxSgAt= 23 MxSgA2= 23. 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= 394 RedAO= T EigKep= 6.01D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 403 399 399 399 403 MxSgAt= 23 MxSgA2= 23. 1 -1.93382962e+00 -4.86327535e+00 8.77226738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007531505 0.010373425 0.009978979 -0.011431431 0.009796674 0.002608640 -0.023992299 -0.006102615 0.019739451 0.005246640 0.034413803 -0.008779795 0.000829859 -0.007681889 -0.001680512 -0.005510752 0.000972901 0.004428210 0.012589900 -0.005281784 0.000538844 0.008346383 0.000041025 -0.008615838 0.007209637 -0.013590697 -0.004347663 0.005111511 -0.000408081 -0.007522503 -0.002299074 -0.004149428 -0.004446965 -0.000502001 -0.004567683 0.000715979 0.000554295 -0.008911815 -0.006070401 -0.001662948 -0.007192700 0.002817564 -0.000861024 0.002149204 0.000841393 -0.000756504 0.001082864 0.000158174 0.000618503 -0.001071793 -0.000239263 -0.000233512 -0.001058433 0.000455814 -0.000075874 -0.000645541 -0.000419168 -0.001225496 0.002119484 0.000380779 0.002015211 0.000073183 0.000501626 0.000114204 -0.000294147 -0.002205999 -0.001616733 -0.000065960 0.001162655 0.034413803 0.007464934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1516.21819416835 -1516.21819700489 -0.000002836543 -1516.21819702073 -0.000000015834 -1516.21819704518 -0.000000024450 -1516.21819704980 -0.000000004626 -1516.21819705035 -0.000000000552 -1516.21819705043 -0.000000000076 -1516.21819705038 0.000000000050 -1516.21819705 8 1.512078325115e+03 -6.035312881017e+03 1.777842435590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887094574 LenY= 1886926852 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) PT28000S 2023-05-14T17:00:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O O N N N N N C C C C C C H H H H H H H H 0.495162 0.025187 -0.173040 -0.190761 -0.204308 -0.398967 -0.064416 0.028775 -0.302257 -0.771189 0.697350 0.186577 -0.372031 -0.324016 -0.527329 0.221833 0.214603 0.339020 0.174952 0.363951 0.193623 0.195366 0.191912 -0.00000 -101.58170 -88.90316 -19.15555 -19.14975 -14.57521 -14.36455 -14.36303 -14.35489 -14.33834 -10.32071 -10.29896 -10.23108 -10.22417 -10.21650 -10.20741 -9.49605 -7.98893 -7.26089 -7.25078 -7.25039 -5.95187 -5.94812 -5.94472 -1.23834 -1.04979 -1.03164 -0.99844 -0.94562 -0.93557 -0.88205 -0.82952 -0.77212 -0.74721 -0.70933 -0.69543 -0.62034 -0.59126 -0.57689 -0.57067 -0.55798 -0.55158 -0.52134 -0.51322 -0.49330 -0.48350 -0.46959 -0.45754 -0.45061 -0.44080 -0.41922 -0.40405 -0.39612 -0.37578 -0.35874 -0.35266 -0.34223 -0.33343 -0.32386 -0.30953 -0.30292 -0.28760 -0.28206 -0.27629 -0.25595 -0.08168 -0.04996 -0.00972 -0.00389 0.00608 0.01544 0.01703 0.02124 0.02429 0.03313 0.04171 0.04294 0.04781 0.05193 0.06232 0.06361 0.07274 0.07544 0.07829 0.07905 0.09321 0.09622 0.09909 0.10186 0.10776 0.11272 0.12385 0.12748 0.13213 0.13596 0.13914 0.14226 0.14600 0.15064 0.15576 0.15780 0.16007 0.16750 0.17481 0.17855 0.18371 0.18740 0.19016 0.19092 0.19756 0.20487 0.20907 0.21649 0.21910 0.22348 0.22671 0.23244 0.23382 0.24011 0.24074 0.24429 0.25122 0.25542 0.25638 0.26288 0.26765 0.27502 0.28126 0.29084 0.29328 0.29666 0.29754 0.30466 0.30728 0.31304 0.31753 0.32535 0.32648 0.33175 0.33755 0.34348 0.34811 0.35742 0.36389 0.36866 0.37883 0.38949 0.39101 0.40603 0.41766 0.42131 0.42742 0.44781 0.46120 0.46582 0.47511 0.48889 0.50285 0.51032 0.51402 0.53526 0.55332 0.56045 0.56730 0.57085 0.58695 0.61074 0.61993 0.63187 0.63431 0.64225 0.65954 0.66201 0.66950 0.67183 0.68215 0.69789 0.70528 0.71099 0.72140 0.73590 0.73986 0.76534 0.77468 0.78651 0.80081 0.80737 0.82575 0.84104 0.84388 0.85341 0.85529 0.85948 0.87484 0.88218 0.88411 0.88967 0.90170 0.91560 0.91927 0.93182 0.93775 0.94641 0.95118 0.95478 0.95792 0.96606 0.98927 1.01536 1.02114 1.03947 1.04972 1.05591 1.05944 1.07993 1.08393 1.10737 1.11544 1.13495 1.15989 1.17321 1.17974 1.18781 1.19550 1.20522 1.21677 1.23284 1.26424 1.28256 1.30192 1.33140 1.35240 1.36117 1.38239 1.42247 1.43411 1.44823 1.45441 1.46812 1.47352 1.47831 1.52222 1.54938 1.57348 1.58266 1.59902 1.60301 1.61807 1.63365 1.64468 1.67312 1.68615 1.69644 1.70718 1.72118 1.73159 1.75667 1.76324 1.76867 1.78309 1.79679 1.80625 1.82901 1.84573 1.86905 1.89148 1.90155 1.91710 1.94730 1.96056 1.96736 1.99250 2.00425 2.05018 2.06320 2.09891 2.11188 2.12026 2.15044 2.15999 2.18872 2.20079 2.22590 2.24657 2.25739 2.26059 2.29745 2.31576 2.33580 2.36212 2.37578 2.38855 2.42666 2.43367 2.45934 2.47355 2.49653 2.50509 2.52309 2.53915 2.55029 2.57215 2.63111 2.64069 2.65568 2.66809 2.69889 2.72014 2.73094 2.73939 2.75247 2.77053 2.79274 2.80419 2.81081 2.81590 2.83018 2.86515 2.87257 2.87561 2.89548 2.91355 2.91441 2.94702 2.98201 3.00801 3.02147 3.04903 3.11970 3.12603 3.14663 3.18338 3.23690 3.25198 3.31172 3.31496 3.36898 3.40842 3.44583 3.51571 3.55565 3.58513 3.61793 3.67310 3.70078 3.74081 3.74744 3.78430 3.79750 3.83779 3.86709 3.90705 3.92481 3.94563 3.96375 4.12089 4.26806 4.38696 4.42097 4.48322 4.75138 4.83206 4.84580 4.92883 4.98436 5.02843 5.05610 5.16293 5.17513 5.23982 5.86829 6.18339 7.94747 9.76264 17.27976 17.46554 17.49133 23.64625 23.70302 23.82454 23.89850 23.92964 24.11725 25.80284 25.95796 26.52116 35.31953 35.50148 35.57533 35.63985 35.68775 49.88093 49.97073 189.10806 215.75353 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 Cl S O O N N N N N C C C C C C H H H H H H H H 0.513201 0.051732 -0.181722 -0.202717 -0.183883 -0.385053 -0.052276 0.020675 -0.291558 -0.809375 0.714918 0.146761 -0.376298 -0.320772 -0.555145 0.224899 0.219220 0.334242 0.180747 0.365538 0.196198 0.197153 0.193516 -0.00000 -1.52845466e+00 -5.12635287e+00 8.21363646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8849 -13.0299 2.0877 13.7561 -111.9823 -104.5266 -97.6842 30.1294 -11.7501 4.9772 -7.2513 0.2044 7.0468 30.1294 -11.7501 4.9772 -105.1311 -96.1679 11.3600 19.3174 -46.5126 29.2405 -18.3446 -16.0330 11.1900 14.8701 -4200.6181 -1407.4007 -518.0859 317.5472 -107.4814 185.8703 53.8722 -31.3203 2.3729 -970.5282 -712.7764 -314.2457 -28.4025 -45.1136 40.9489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1516.2181971 6.335E-9 1.396E-5 -15.2565042,9.4060538,5.8504505,20.0481234,-5.3911607,3.3666703 C01 [X(C6H8Cl1N5O2S1)] -0.2078093 -5.3805358 -0.5449364 0.000004276 0.000001174 0.000004621 -0.000002043 0.000017808 0.000003310 0.000001224 0.000004434 0.000013294 0.000008099 0.000022212 0.000001928 -0.000012768 0.000015883 0.000009879 0.000021977 0.000006998 0.000029617 0.000020411 -0.000000078 0.000004927 -0.000021101 0.000034903 0.000033383 0.000020622 -0.000041572 -0.000038962 -0.000005434 -0.000014136 0.000008438 -0.000003650 0.000000941 -0.000001239 -0.000000235 -0.000008644 -0.000032885 -0.000009714 -0.000025227 -0.000013356 -0.000014345 0.000013816 -0.000010412 -0.000001528 -0.000018833 0.000002848 0.000000658 0.000000871 -0.000001175 0.000001375 -0.000000823 -0.000007139 0.000002334 -0.000005485 -0.000000085 0.000003973 -0.000003174 0.000001582 -0.000004769 -0.000000079 -0.000005684 -0.000000162 -0.000000023 -0.000000608 -0.000002508 -0.000001512 -0.000003954 -0.000006694 0.000000547 0.000001671 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.5277,1.7346,1.5475;1.1088,.8351,-.0192;-3.6016,.8864,.6155;-2.5235,2.376,-.5416;-.9706,-1.7617,-1.002;-2.7832,-1.5953,.4226;3.3659,-.4381,.0044;-1.8511,.3097,-.7314;-2.6885,1.1882,-.1955;.1358,-1.2089,-1.7903;1.2473,-.6376,-.9608;-1.912,-1.014,-.3963;2.5019,-1.1444,-.8109;-2.7838,-3.0176,.7491;2.7651,.6042,.4735;-.2545,-.4701,-2.4871;.5458,-2.0325,-2.374;-.8712,-2.7243,-.7109;2.8487,-2.0495,-1.2899;-3.4709,-.9784,.8375;-1.8463,-3.3122,1.228;-2.9387,-3.626,-.1452;-3.6015,-3.1993,1.4422; Gaussian 16 GINC-BELVIS18 VALENTIN Optimization Clothianidin/ CONF2 water EM64L-G16RevC.01 63 C1[X(C6H8ClN5O2S)] 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.5277,1.7346,1.5475;1.1088,.8351,-.0192;-3.6016,.8864,.6155;-2.5235,2.376,-.5416;-.9706,-1.7617,-1.002;-2.7832,-1.5953,.4226;3.3659,-.4381,.0044;-1.8511,.3097,-.7314;-2.6885,1.1882,-.1955;.1358,-1.2089,-1.7903;1.2473,-.6376,-.9608;-1.912,-1.014,-.3963;2.5019,-1.1444,-.8109;-2.7838,-3.0176,.7491;2.7651,.6042,.4735;-.2545,-.4701,-2.4871;.5458,-2.0325,-2.374;-.8712,-2.7243,-.7109;2.8487,-2.0495,-1.2899;-3.4709,-.9784,.8375;-1.8463,-3.3122,1.228;-2.9387,-3.626,-.1452;-3.6015,-3.1993,1.4422; Optimization Clothianidin/ CONF2 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/valentin/Almacen/Insecticides/G4/Clothianidin/gaussian/water/CONF2/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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 13 14 14 14 15 11 15 9 9 10 12 18 12 14 20 13 15 9 12 11 16 17 13 19 21 22 23 1.7358 1.7535 1.7433 1.258 1.2481 1.4667 1.3461 1.0106 1.3294 1.4593 1.0127 1.3821 1.2913 1.3267 1.3669 1.5 1.088 1.0896 1.3613 1.0811 1.0932 1.0927 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 10 10 12 12 12 14 13 9 3 3 4 5 5 5 11 11 16 2 2 10 5 5 6 7 7 11 6 6 6 21 21 22 1 1 2 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 12 18 18 14 20 20 15 12 4 8 8 11 16 17 16 17 17 10 13 13 6 8 8 11 19 19 21 22 23 22 23 23 2 7 7 88.0223 124.0637 116.0738 117.9212 124.347 115.5342 120.1147 109.6305 120.9365 120.2026 124.0343 115.7629 113.9125 109.2388 106.6767 111.1843 107.7792 107.7658 123.9394 109.048 127.0121 119.5142 113.3525 127.13 116.7951 119.2468 123.9578 111.1239 111.0743 107.8083 109.2735 108.7078 108.7841 120.399 123.0959 116.5041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 15 15 11 11 8 12 12 12 18 18 18 10 10 18 18 14 14 20 20 12 12 12 20 20 20 15 15 13 13 12 12 9 9 5 5 16 16 17 17 2 2 10 10 2 2 2 2 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 15 15 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 15 15 9 9 12 12 11 11 11 11 11 11 13 13 13 13 10 13 1 7 3 11 16 17 11 16 17 6 8 6 8 5 8 5 8 21 22 23 21 22 23 11 19 1 2 3 4 5 6 2 13 2 13 2 13 7 19 7 19 -179.7145 0.04 -179.6697 -0.0144 179.8367 77.0908 -47.8986 -164.1247 -86.6763 148.3343 32.1082 -172.206 8.4096 -8.7154 171.9002 1.3739 -179.3349 -179.3651 -0.0739 60.6345 -61.2427 179.6638 -118.5947 119.5281 0.4346 0.0503 179.8457 179.6294 -0.0157 -1.729 178.1007 -178.3394 2.3325 -70.1134 110.1772 53.8326 -125.8768 171.7327 -7.9768 -0.0604 -179.8451 179.6846 -0.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00174 0.00240 0.00354 0.00462 0.00624 0.00891 0.01050 0.01226 0.01906 0.02349 0.03398 0.03828 0.04256 0.04725 0.04967 0.05475 0.06051 0.06158 0.06263 0.08732 0.09178 0.11288 0.11411 0.12103 0.12949 0.14320 0.14559 0.17049 0.17407 0.17683 0.18156 0.19976 0.20086 0.20625 0.21050 0.21380 0.24369 0.25824 0.26398 0.28447 0.28942 0.29752 0.30620 0.33214 0.33359 0.34316 0.34802 0.35069 0.36254 0.36615 0.37449 0.38394 0.41772 0.43133 0.44628 0.46456 0.48414 0.49546 0.53551 0.56179 0.62009 0.67061 1.06200 Angle between quadratic step and forces= 74.00 degrees. 1 2 0.00051521 0.00000034 0.00000026 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.28012 3.31356 3.29439 2.37730 2.35864 2.77157 2.54381 1.90974 2.51227 2.75777 1.91376 2.61178 2.44015 2.50714 2.58302 2.83455 2.05611 2.05895 2.57244 2.04303 2.06586 2.06496 2.05453 1.53628 2.16532 2.02587 2.05811 2.17026 2.01645 2.09640 1.91341 2.11074 2.09793 2.16481 2.02044 1.98815 1.90658 1.86186 1.94053 1.88110 1.88087 2.16315 1.90325 2.21678 2.08592 1.97838 2.21884 2.03846 2.08125 2.16347 1.93948 1.93861 1.88161 1.90718 1.89731 1.89864 2.10136 2.14843 2.03338 -3.13661 0.00070 -3.13583 -0.00025 3.13874 1.34549 -0.83599 -2.86452 -1.51279 2.58892 0.56039 -3.00556 0.14677 -0.15211 3.00022 0.02398 -3.12999 -3.13051 -0.00129 1.05827 -1.06889 3.13572 -2.06987 2.08616 0.00759 0.00088 3.13890 3.13512 -0.00027 -0.03018 3.10844 -3.11261 0.04071 -1.22371 1.92295 0.93956 -2.19697 2.99730 -0.13922 -0.00105 -3.13889 3.13609 -0.00175 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00001 0.00004 0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00006 -0.00000 -0.00014 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00008 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00004 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00005 0.00007 -0.00002 0.00004 0.00003 -0.00004 -0.00004 0.00003 -0.00006 0.00002 0.00004 -0.00012 -0.00003 -0.00006 0.00005 -0.00012 0.00005 0.00008 0.00009 0.00041 0.00043 0.00045 0.00033 0.00001 -0.00004 -0.00036 -0.00157 -0.00121 0.00103 0.00140 0.00098 0.00101 0.00094 -0.00174 -0.00170 -0.00178 0.00004 0.00001 0.00005 -0.00006 0.00035 0.00022 -0.00071 -0.00105 -0.00031 -0.00042 -0.00034 -0.00045 -0.00037 -0.00048 -0.00000 0.00003 0.00009 0.00013 0.00004 0.00005 0.00001 0.00004 0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00006 -0.00000 -0.00014 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00008 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00004 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00005 0.00007 -0.00002 0.00004 0.00003 -0.00004 -0.00004 0.00003 -0.00006 0.00002 0.00004 -0.00012 -0.00003 -0.00006 0.00005 -0.00012 0.00005 0.00008 0.00009 0.00041 0.00043 0.00045 0.00033 0.00001 -0.00004 -0.00036 -0.00157 -0.00121 0.00103 0.00140 0.00098 0.00101 0.00094 -0.00174 -0.00170 -0.00178 0.00004 0.00001 0.00005 -0.00006 0.00035 0.00022 -0.00071 -0.00105 -0.00031 -0.00042 -0.00034 -0.00045 -0.00037 -0.00048 -0.00000 0.00003 0.00009 0.00013 3.28016 3.31361 3.29441 2.37734 2.35869 2.77156 2.54378 1.90976 2.51227 2.75775 1.91376 2.61184 2.44014 2.50700 2.58303 2.83457 2.05611 2.05896 2.57245 2.04303 2.06587 2.06498 2.05455 1.53626 2.16534 2.02578 2.05810 2.17028 2.01647 2.09640 1.91340 2.11078 2.09789 2.16482 2.02048 1.98812 1.90657 1.86191 1.94053 1.88112 1.88083 2.16315 1.90326 2.21677 2.08590 1.97842 2.21881 2.03845 2.08120 2.16354 1.93946 1.93865 1.88164 1.90714 1.89727 1.89867 2.10130 2.14845 2.03342 -3.13673 0.00067 -3.13588 -0.00020 3.13862 1.34554 -0.83591 -2.86442 -1.51238 2.58935 0.56084 -3.00523 0.14679 -0.15215 2.99987 0.02240 -3.13119 -3.12948 0.00011 1.05925 -1.06787 3.13666 -2.07161 2.08445 0.00581 0.00092 3.13891 3.13517 -0.00034 -0.02982 3.10867 -3.11331 0.03966 -1.22402 1.92254 0.93921 -2.19742 2.99693 -0.13970 -0.00106 -3.13886 3.13618 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001841 0.000515 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.418621e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 409 A 394 A 394 635 409 64 64 1229.1886324783 23 23 23 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 -0.0214137927 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.019013 0.000000 7.239809 4.753285 0.000000 6.433737 3.980135 2.172607 0.000000 6.241697 3.468873 4.068247 4.443355 0.000000 7.223663 4.609745 2.620205 4.094852 2.311426 0.000000 2.669828 2.591465 7.118546 6.549976 4.644362 6.271026 0.000000 6.012916 3.089424 2.282778 2.181177 2.266957 2.414438 5.321433 0.000000 6.479037 3.817824 1.258012 1.248137 3.507606 2.852824 6.272216 1.326724 0.000000 5.595523 2.874279 4.913922 4.634951 1.466652 3.683313 3.774690 2.715767 4.033175 0.000000 4.137497 1.753459 5.321614 4.845304 2.486859 4.367619 2.336566 3.248148 4.405718 1.499981 0.000000 6.397175 3.561870 2.736801 3.447778 1.346127 1.329434 5.324344 1.366873 2.343735 2.484912 3.231378 0.000000 3.860478 2.546703 6.588711 6.141669 3.532085 5.445816 1.382094 4.590111 5.723626 2.561519 1.361276 4.435222 0.000000 7.940765 5.530439 3.990946 5.551975 2.816300 1.459347 6.710241 3.759393 4.311626 4.271305 4.983765 2.467047 5.820711 0.000000 1.735763 1.743318 6.374531 5.669132 4.661551 5.968607 1.291270 4.779937 5.525446 3.914729 2.429565 5.025002 2.185563 6.632023 0.000000 5.953440 3.106893 4.761270 4.127157 2.094410 4.015831 4.394947 2.497955 3.731750 1.088046 2.147866 2.723016 3.295712 4.833289 4.363137 0.000000 6.201702 3.753036 5.887138 5.675655 2.062847 4.369744 4.018938 3.732209 5.057647 1.089550 2.105975 3.315055 2.656713 4.670213 4.470545 1.759094 0.000000 6.658234 4.131319 4.717178 5.363920 1.010591 2.493103 4.867340 3.188412 4.344658 2.115487 2.984038 2.026664 3.726011 2.424051 5.069915 2.935409 2.291786 0.000000 4.778165 3.600338 7.338717 7.000402 3.841002 5.904063 2.130513 5.288313 6.507034 2.883891 2.160105 4.953329 1.081127 6.067980 3.187224 3.682098 2.545431 3.824685 0.000000 7.539539 4.999637 1.882461 3.748497 3.201369 1.012720 6.908530 2.597013 2.524532 4.468426 5.060789 1.988386 6.198279 2.153678 6.443970 4.653694 5.249676 3.493498 6.753583 0.000000 7.379178 5.242916 4.591805 5.995510 2.853811 2.115348 6.076587 4.118022 4.794763 4.178849 4.638388 2.815062 5.269062 1.093208 6.096943 4.941061 4.509403 2.248583 5.475189 2.870333 0.000000 8.568345 6.024952 4.623840 6.029391 2.843153 2.114371 7.066396 4.125137 4.820985 4.242825 5.207575 2.817755 6.016785 1.092728 7.128223 4.759191 4.432734 2.325536 6.106627 2.873840 1.782629 0.000000 8.670676 6.371751 4.168468 6.015097 3.868163 2.069350 7.631310 4.483511 4.771350 5.327121 5.987302 3.318125 6.822790 1.087212 7.479255 5.838743 5.755470 3.509491 7.098765 2.305476 1.771884 1.772338 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.0139,1.1198,.9427;1.3051,.5274,-.2514;-3.1704,1.919,.5404;-1.8935,2.7766,-.9939;-1.418,-1.6102,-.4715;-2.986,-.6641,.9388;3.1875,-1.2363,-.0027;-1.7516,.6214,-.6901;-2.2988,1.7831,-.3565;-.2979,-1.5544,-1.4167;.9953,-1.1085,-.8012;-2.0896,-.5289,-.0336;2.1029,-1.8686,-.5808;-3.2899,-1.9243,1.6091;2.9009,.0037,.2158;-.5709,-.9224,-2.2592;-.1556,-2.567,-1.793;-1.5201,-2.4723,.0459;2.1756,-2.9174,-.8328;-3.4627,.1858,1.2144;-2.4051,-2.3285,2.108;-3.6741,-2.6631,.9015;-4.0529,-1.727,2.358; 0.7380520 0.2779209 0.2327525 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= 394 RedAO= T EigKep= 6.01D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 403 399 399 399 403 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1516.21819705038 -1516.21819705 1 1.512078322709e+03 -6.035312883826e+03 1.777842440805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887094574 LenY= 1886926852 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 830000000 NMat= 69 IRICut= 172 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.93D-14 1.39D-09 XBig12= 2.10D+02 7.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.93D-14 1.39D-09 XBig12= 5.52D+01 1.52D+00. 69 vectors produced by pass 2 Test12= 2.93D-14 1.39D-09 XBig12= 8.52D-01 1.05D-01. 69 vectors produced by pass 3 Test12= 2.93D-14 1.39D-09 XBig12= 1.42D-02 1.47D-02. 69 vectors produced by pass 4 Test12= 2.93D-14 1.39D-09 XBig12= 5.14D-05 9.84D-04. 66 vectors produced by pass 5 Test12= 2.93D-14 1.39D-09 XBig12= 1.06D-07 3.13D-05. 36 vectors produced by pass 6 Test12= 2.93D-14 1.39D-09 XBig12= 1.66D-10 1.35D-06. 3 vectors produced by pass 7 Test12= 2.93D-14 1.39D-09 XBig12= 2.41D-13 3.96D-08. 2 vectors produced by pass 8 Test12= 2.93D-14 1.39D-09 XBig12= 3.65D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 452 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.398 -4.752 253.860 -5.673 3.811 164.992 247.296 -8.682 284.212 -5.911 6.755 185.304 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18332.300S 2023-05-14T17:39:02.000 -101.58170 -88.90316 -19.15555 -19.14975 -14.57521 -14.36455 -14.36303 -14.35489 -14.33834 -10.32071 -10.29896 -10.23108 -10.22417 -10.21650 -10.20741 -9.49605 -7.98893 -7.26089 -7.25078 -7.25039 -5.95187 -5.94812 -5.94472 -1.23834 -1.04979 -1.03164 -0.99844 -0.94562 -0.93557 -0.88205 -0.82952 -0.77212 -0.74721 -0.70933 -0.69543 -0.62034 -0.59126 -0.57689 -0.57067 -0.55798 -0.55158 -0.52134 -0.51322 -0.49330 -0.48350 -0.46959 -0.45754 -0.45061 -0.44080 -0.41922 -0.40405 -0.39612 -0.37578 -0.35874 -0.35266 -0.34223 -0.33343 -0.32386 -0.30953 -0.30292 -0.28760 -0.28206 -0.27629 -0.25595 -0.08168 -0.04996 -0.00972 -0.00389 0.00608 0.01544 0.01703 0.02124 0.02429 0.03313 0.04171 0.04294 0.04781 0.05193 0.06232 0.06361 0.07274 0.07544 0.07829 0.07905 0.09321 0.09622 0.09909 0.10186 0.10776 0.11272 0.12385 0.12748 0.13213 0.13596 0.13914 0.14226 0.14600 0.15064 0.15576 0.15780 0.16007 0.16750 0.17481 0.17855 0.18371 0.18740 0.19016 0.19092 0.19756 0.20487 0.20907 0.21649 0.21910 0.22348 0.22671 0.23244 0.23382 0.24011 0.24074 0.24429 0.25122 0.25542 0.25638 0.26288 0.26765 0.27502 0.28126 0.29084 0.29328 0.29666 0.29754 0.30466 0.30728 0.31304 0.31753 0.32535 0.32648 0.33175 0.33755 0.34348 0.34811 0.35742 0.36389 0.36866 0.37883 0.38949 0.39101 0.40603 0.41766 0.42131 0.42742 0.44781 0.46120 0.46582 0.47511 0.48889 0.50285 0.51032 0.51402 0.53526 0.55332 0.56045 0.56730 0.57085 0.58695 0.61074 0.61993 0.63187 0.63431 0.64225 0.65954 0.66201 0.66950 0.67183 0.68215 0.69789 0.70528 0.71099 0.72140 0.73590 0.73986 0.76534 0.77468 0.78651 0.80081 0.80737 0.82575 0.84104 0.84388 0.85341 0.85529 0.85948 0.87484 0.88218 0.88411 0.88967 0.90170 0.91560 0.91927 0.93182 0.93775 0.94641 0.95118 0.95478 0.95792 0.96606 0.98927 1.01536 1.02114 1.03947 1.04972 1.05591 1.05944 1.07993 1.08393 1.10737 1.11544 1.13495 1.15989 1.17321 1.17974 1.18781 1.19550 1.20522 1.21677 1.23284 1.26424 1.28256 1.30192 1.33140 1.35240 1.36117 1.38239 1.42247 1.43411 1.44823 1.45441 1.46812 1.47352 1.47831 1.52222 1.54938 1.57348 1.58266 1.59902 1.60301 1.61807 1.63365 1.64468 1.67312 1.68615 1.69644 1.70718 1.72118 1.73159 1.75667 1.76324 1.76867 1.78309 1.79679 1.80625 1.82901 1.84573 1.86905 1.89148 1.90155 1.91710 1.94730 1.96056 1.96736 1.99250 2.00425 2.05018 2.06320 2.09891 2.11188 2.12026 2.15044 2.15999 2.18872 2.20079 2.22590 2.24657 2.25739 2.26059 2.29745 2.31576 2.33580 2.36212 2.37578 2.38855 2.42666 2.43367 2.45934 2.47355 2.49653 2.50509 2.52309 2.53915 2.55029 2.57215 2.63111 2.64069 2.65568 2.66809 2.69889 2.72014 2.73094 2.73939 2.75247 2.77053 2.79274 2.80419 2.81081 2.81590 2.83018 2.86515 2.87257 2.87561 2.89548 2.91355 2.91441 2.94702 2.98201 3.00801 3.02147 3.04903 3.11970 3.12603 3.14663 3.18338 3.23690 3.25198 3.31172 3.31496 3.36898 3.40842 3.44583 3.51571 3.55565 3.58513 3.61793 3.67310 3.70078 3.74081 3.74744 3.78430 3.79750 3.83779 3.86709 3.90705 3.92481 3.94563 3.96375 4.12089 4.26806 4.38696 4.42097 4.48322 4.75138 4.83206 4.84580 4.92883 4.98436 5.02843 5.05610 5.16293 5.17513 5.23982 5.86829 6.18339 7.94747 9.76264 17.27976 17.46554 17.49133 23.64625 23.70302 23.82454 23.89850 23.92964 24.11725 25.80284 25.95796 26.52116 35.31953 35.50148 35.57533 35.63985 35.68775 49.88093 49.97073 189.10806 215.75353 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 Cl S O O N N N N N C C C C C C H H H H H H H H 0.513201 0.051732 -0.181722 -0.202717 -0.183883 -0.385053 -0.052275 0.020675 -0.291559 -0.809375 0.714919 0.146761 -0.376298 -0.320773 -0.555146 0.224899 0.219219 0.334242 0.180747 0.365538 0.196198 0.197153 0.193516 -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 Cl S O O N N N N N C C C C C C 0.513201 0.051732 -0.181722 -0.202717 0.150359 -0.019515 -0.052275 0.020675 -0.291559 -0.365256 0.714919 0.146761 -0.195551 0.266095 -0.555146 0.00000 -1.52845559e+00 -5.12635719e+00 8.21362363e-01 2.28397948e+02 -4.75176050e+00 2.53859813e+02 -5.67309279e+00 3.81079710e+00 1.64992415e+02 -12.3892 -0.0031 -0.0029 -0.0021 6.7818 10.8910 30.7460 36.8830 43.0248 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7355 36.0489 42.7861 56.4721 100.2946 126.8098 140.9533 185.4805 219.4189 226.2710 240.9075 259.7761 313.9730 363.2119 389.3664 433.3819 447.6973 461.1243 527.8911 570.9865 575.1180 601.5519 649.1849 666.8531 697.6273 727.3789 748.0777 779.0822 781.7195 876.0007 881.6144 962.8158 1035.2355 1050.8530 1076.0184 1150.4917 1156.9570 1174.3465 1183.4157 1201.5531 1269.7059 1272.6245 1322.3904 1339.3485 1371.8895 1403.8654 1426.9027 1458.6060 1466.9883 1473.9033 1485.9357 1512.3212 1565.3639 1581.9098 1630.6598 3041.3440 3098.9436 3102.2623 3146.8716 3163.1364 3225.9860 3537.9438 3610.1941 10.6585 7.0615 8.8836 10.7855 7.7489 4.6251 10.8819 2.0502 4.6033 2.1506 3.8010 4.2633 9.3304 3.3509 6.0895 1.3622 5.7612 4.5277 4.2446 4.5922 1.1012 5.4495 9.8903 5.9414 4.8206 10.1875 7.6402 11.2431 12.7004 4.8708 1.4428 2.3028 8.8494 2.6464 4.7723 1.2973 3.9130 3.9821 2.5298 2.2021 1.6872 4.0489 1.9277 2.2393 2.3541 1.7456 1.4801 7.2584 1.0884 1.1534 1.0371 1.1113 2.8129 4.8483 3.7054 1.0366 1.0605 1.1056 1.1068 1.1015 1.0955 1.0787 1.0776 0.0059 0.0054 0.0096 0.0203 0.0459 0.0438 0.1274 0.0416 0.1306 0.0649 0.1300 0.1695 0.5419 0.2605 0.5439 0.1507 0.6804 0.5672 0.6969 0.8821 0.2146 1.1619 2.4558 1.5567 1.3823 3.1757 2.5191 4.0207 4.5727 2.2022 0.6607 1.2578 5.5878 1.7218 3.2555 1.0117 3.0860 3.2356 2.0875 1.8731 1.6026 3.8636 1.9862 2.3667 2.6104 2.0270 1.7755 9.0984 1.3800 1.4763 1.3492 1.4975 4.0610 7.1483 5.8051 5.6494 6.0006 6.2694 6.4577 6.4935 6.7169 7.9554 8.2754 8.9422 3.3053 7.8393 0.8684 1.9762 0.7217 3.4960 1.0035 1.7758 10.2315 2.5055 3.6603 12.5636 1.2294 17.9444 168.4986 15.8121 86.5021 41.1079 11.2791 72.6131 11.5095 3.9702 18.7360 46.6241 54.9612 12.2340 6.8624 22.1026 40.1931 18.6968 27.4220 249.3323 66.6784 2.9803 3.1672 433.9551 46.1717 23.3976 240.0956 145.6567 1098.4096 237.1183 874.6014 196.6698 346.9446 95.3945 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Clothianidin/ CONF2 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 409 A 394 A 394 635 409 64 64 1229.1886324783 23 23 23 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 -0.0214137927 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019013 0.000000 7.239809 4.753285 0.000000 6.433737 3.980135 2.172607 0.000000 6.241697 3.468873 4.068247 4.443355 0.000000 7.223663 4.609745 2.620205 4.094852 2.311426 0.000000 2.669828 2.591465 7.118546 6.549976 4.644362 6.271026 0.000000 6.012916 3.089424 2.282778 2.181177 2.266957 2.414438 5.321433 0.000000 6.479037 3.817824 1.258012 1.248137 3.507606 2.852824 6.272216 1.326724 0.000000 5.595523 2.874279 4.913922 4.634951 1.466652 3.683313 3.774690 2.715767 4.033175 0.000000 4.137497 1.753459 5.321614 4.845304 2.486859 4.367619 2.336566 3.248148 4.405718 1.499981 0.000000 6.397175 3.561870 2.736801 3.447778 1.346127 1.329434 5.324344 1.366873 2.343735 2.484912 3.231378 0.000000 3.860478 2.546703 6.588711 6.141669 3.532085 5.445816 1.382094 4.590111 5.723626 2.561519 1.361276 4.435222 0.000000 7.940765 5.530439 3.990946 5.551975 2.816300 1.459347 6.710241 3.759393 4.311626 4.271305 4.983765 2.467047 5.820711 0.000000 1.735763 1.743318 6.374531 5.669132 4.661551 5.968607 1.291270 4.779937 5.525446 3.914729 2.429565 5.025002 2.185563 6.632023 0.000000 5.953440 3.106893 4.761270 4.127157 2.094410 4.015831 4.394947 2.497955 3.731750 1.088046 2.147866 2.723016 3.295712 4.833289 4.363137 0.000000 6.201702 3.753036 5.887138 5.675655 2.062847 4.369744 4.018938 3.732209 5.057647 1.089550 2.105975 3.315055 2.656713 4.670213 4.470545 1.759094 0.000000 6.658234 4.131319 4.717178 5.363920 1.010591 2.493103 4.867340 3.188412 4.344658 2.115487 2.984038 2.026664 3.726011 2.424051 5.069915 2.935409 2.291786 0.000000 4.778165 3.600338 7.338717 7.000402 3.841002 5.904063 2.130513 5.288313 6.507034 2.883891 2.160105 4.953329 1.081127 6.067980 3.187224 3.682098 2.545431 3.824685 0.000000 7.539539 4.999637 1.882461 3.748497 3.201369 1.012720 6.908530 2.597013 2.524532 4.468426 5.060789 1.988386 6.198279 2.153678 6.443970 4.653694 5.249676 3.493498 6.753583 0.000000 7.379178 5.242916 4.591805 5.995510 2.853811 2.115348 6.076587 4.118022 4.794763 4.178849 4.638388 2.815062 5.269062 1.093208 6.096943 4.941061 4.509403 2.248583 5.475189 2.870333 0.000000 8.568345 6.024952 4.623840 6.029391 2.843153 2.114371 7.066396 4.125137 4.820985 4.242825 5.207575 2.817755 6.016785 1.092728 7.128223 4.759191 4.432734 2.325536 6.106627 2.873840 1.782629 0.000000 8.670676 6.371751 4.168468 6.015097 3.868163 2.069350 7.631310 4.483511 4.771350 5.327121 5.987302 3.318125 6.822790 1.087212 7.479255 5.838743 5.755470 3.509491 7.098765 2.305476 1.771884 1.772338 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.0139,1.1198,.9427;1.3051,.5274,-.2514;-3.1704,1.919,.5404;-1.8935,2.7766,-.9939;-1.418,-1.6102,-.4715;-2.986,-.6641,.9388;3.1875,-1.2363,-.0027;-1.7516,.6214,-.6901;-2.2988,1.7831,-.3565;-.2979,-1.5544,-1.4167;.9953,-1.1085,-.8012;-2.0896,-.5289,-.0336;2.1029,-1.8686,-.5808;-3.2899,-1.9243,1.6091;2.9009,.0037,.2158;-.5709,-.9224,-2.2592;-.1556,-2.567,-1.793;-1.5201,-2.4723,.0459;2.1756,-2.9174,-.8328;-3.4627,.1858,1.2144;-2.4051,-2.3285,2.108;-3.6741,-2.6631,.9015;-4.0529,-1.727,2.358; 0.7380520 0.2779209 0.2327525 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= 394 RedAO= T EigKep= 6.01D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 403 399 399 399 403 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1516.21819705041 -1516.21819705042 -0.000000000014 -1516.21819705 2 1.512078324478e+03 -6.035312888128e+03 1.777842443338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887094574 LenY= 1886926852 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. PT368.700S 2023-05-14T17:39:49.000 -101.58170 -88.90316 -19.15555 -19.14975 -14.57521 -14.36455 -14.36303 -14.35489 -14.33834 -10.32071 -10.29896 -10.23108 -10.22417 -10.21650 -10.20741 -9.49605 -7.98893 -7.26089 -7.25078 -7.25039 -5.95187 -5.94812 -5.94472 -1.23834 -1.04979 -1.03164 -0.99844 -0.94562 -0.93557 -0.88205 -0.82952 -0.77212 -0.74721 -0.70933 -0.69543 -0.62034 -0.59126 -0.57689 -0.57067 -0.55798 -0.55158 -0.52134 -0.51322 -0.49330 -0.48350 -0.46959 -0.45754 -0.45061 -0.44080 -0.41922 -0.40405 -0.39612 -0.37578 -0.35874 -0.35266 -0.34223 -0.33343 -0.32386 -0.30953 -0.30292 -0.28760 -0.28206 -0.27629 -0.25595 -0.08168 -0.04996 -0.00972 -0.00389 0.00608 0.01544 0.01703 0.02124 0.02429 0.03313 0.04171 0.04294 0.04781 0.05193 0.06232 0.06361 0.07274 0.07544 0.07829 0.07905 0.09321 0.09622 0.09909 0.10186 0.10776 0.11272 0.12385 0.12748 0.13213 0.13596 0.13914 0.14226 0.14600 0.15064 0.15576 0.15780 0.16007 0.16750 0.17481 0.17855 0.18371 0.18740 0.19016 0.19092 0.19756 0.20487 0.20907 0.21649 0.21910 0.22348 0.22671 0.23244 0.23382 0.24011 0.24074 0.24429 0.25122 0.25542 0.25638 0.26288 0.26765 0.27502 0.28126 0.29084 0.29328 0.29666 0.29754 0.30466 0.30728 0.31304 0.31753 0.32535 0.32648 0.33175 0.33755 0.34348 0.34811 0.35742 0.36389 0.36866 0.37883 0.38949 0.39101 0.40603 0.41766 0.42131 0.42742 0.44781 0.46120 0.46582 0.47511 0.48889 0.50285 0.51032 0.51402 0.53526 0.55332 0.56045 0.56730 0.57085 0.58695 0.61074 0.61993 0.63187 0.63431 0.64225 0.65954 0.66201 0.66950 0.67183 0.68215 0.69789 0.70528 0.71099 0.72140 0.73590 0.73986 0.76534 0.77468 0.78651 0.80081 0.80737 0.82575 0.84104 0.84388 0.85341 0.85529 0.85948 0.87484 0.88218 0.88411 0.88967 0.90170 0.91560 0.91927 0.93182 0.93775 0.94641 0.95118 0.95478 0.95792 0.96606 0.98927 1.01536 1.02114 1.03947 1.04972 1.05591 1.05944 1.07993 1.08393 1.10737 1.11544 1.13495 1.15989 1.17321 1.17974 1.18781 1.19550 1.20522 1.21677 1.23284 1.26424 1.28256 1.30192 1.33140 1.35240 1.36117 1.38239 1.42247 1.43411 1.44823 1.45441 1.46812 1.47352 1.47831 1.52222 1.54938 1.57348 1.58266 1.59902 1.60301 1.61807 1.63365 1.64468 1.67312 1.68615 1.69644 1.70718 1.72118 1.73159 1.75667 1.76324 1.76867 1.78309 1.79679 1.80625 1.82901 1.84573 1.86905 1.89148 1.90155 1.91710 1.94730 1.96056 1.96736 1.99250 2.00425 2.05018 2.06320 2.09891 2.11188 2.12026 2.15044 2.15999 2.18872 2.20079 2.22590 2.24657 2.25739 2.26059 2.29745 2.31576 2.33580 2.36212 2.37578 2.38855 2.42666 2.43367 2.45934 2.47355 2.49653 2.50509 2.52309 2.53915 2.55029 2.57215 2.63111 2.64069 2.65568 2.66809 2.69889 2.72014 2.73094 2.73939 2.75247 2.77053 2.79274 2.80419 2.81081 2.81590 2.83018 2.86515 2.87257 2.87561 2.89548 2.91355 2.91441 2.94702 2.98201 3.00801 3.02147 3.04903 3.11970 3.12603 3.14663 3.18338 3.23690 3.25198 3.31172 3.31496 3.36898 3.40842 3.44583 3.51571 3.55565 3.58513 3.61793 3.67310 3.70078 3.74081 3.74744 3.78430 3.79750 3.83779 3.86709 3.90705 3.92481 3.94563 3.96375 4.12089 4.26806 4.38696 4.42097 4.48322 4.75138 4.83206 4.84580 4.92883 4.98436 5.02843 5.05610 5.16293 5.17513 5.23982 5.86829 6.18339 7.94747 9.76264 17.27976 17.46554 17.49133 23.64625 23.70302 23.82454 23.89850 23.92964 24.11725 25.80284 25.95796 26.52116 35.31953 35.50148 35.57533 35.63985 35.68775 49.88093 49.97073 189.10806 215.75353 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 Cl S O O N N N N N C C C C C C H H H H H H H H 0.513201 0.051732 -0.181722 -0.202717 -0.183883 -0.385053 -0.052275 0.020675 -0.291558 -0.809375 0.714919 0.146761 -0.376298 -0.320772 -0.555145 0.224899 0.219219 0.334242 0.180747 0.365538 0.196198 0.197153 0.193516 -0.00000 -3.8849 -13.0299 2.0877 13.7561 -111.9823 -104.5266 -97.6842 30.1294 -11.7501 4.9772 -7.2513 0.2044 7.0468 30.1294 -11.7501 4.9772 -105.1311 -96.1679 11.3600 19.3174 -46.5126 29.2405 -18.3446 -16.0330 11.1900 14.8701 -4200.6181 -1407.4008 -518.0859 317.5472 -107.4813 185.8703 53.8722 -31.3203 2.3729 -970.5283 -712.7764 -314.2457 -28.4025 -45.1136 40.9489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS18 VALENTIN 2023-05-14T00:00:00.000 0 Wavefunction Clothianidin/CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1516.2181971 RMSD=8.641e-09 Dipole=-0.2078093,-5.3805372,-0.5449372 Quadrupole=-15.2565059,9.406052,5.8504539,20.0481223,-5.3911604,3.3666707 PG=C01 [X(C6H8Cl1N5O2S1)] 0 3.5276864662 1.7346288034 1.5474744127 0 1.1088335663 0.8350575356 -0.0191661096 0 -3.6016049579 0.8863748848 0.6155399176 0 -2.5235306533 2.375972291 -0.5416443723 0 -0.9706268445 -1.7616527832 -1.0020309158 0 -2.7832342276 -1.595258614 0.4225596916 0 3.3658920598 -0.4380587517 0.0043506405 0 -1.8511087326 0.3097275905 -0.7314249638 0 -2.6885307042 1.1881979451 -0.1955048913 0 0.1358225962 -1.2089304785 -1.7902786265 0 1.2473370061 -0.6376418192 -0.9607559624 0 -1.9120206225 -1.0140290578 -0.3963135224 0 2.5018530566 -1.1444109229 -0.8109332557 0 -2.7837921562 -3.0175957928 0.7491353702 0 2.7650936781 0.6042261997 0.4734568753 0 -0.2544801905 -0.4700682217 -2.4871223188 0 0.5458052864 -2.0324913958 -2.3740429738 0 -0.8711513958 -2.7242849283 -0.7109318672 0 2.8487454155 -2.0494549658 -1.2898858952 0 -3.4708974414 -0.9783784285 0.8375053744 0 -1.846269262 -3.3122343343 1.228033369 0 -2.9387444648 -3.626026458 -0.1452110078 0 -3.6015360326 -3.1993074949 1.4421769413 Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C6H8ClN5O2S)] 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.5277,1.7346,1.5475;1.1088,.8351,-.0192;-3.6016,.8864,.6155;-2.5235,2.376,-.5416;-.9706,-1.7617,-1.002;-2.7832,-1.5953,.4226;3.3659,-.4381,.0044;-1.8511,.3097,-.7314;-2.6885,1.1882,-.1955;.1358,-1.2089,-1.7903;1.2473,-.6376,-.9608;-1.912,-1.014,-.3963;2.5019,-1.1444,-.8109;-2.7838,-3.0176,.7491;2.7651,.6042,.4735;-.2545,-.4701,-2.4871;.5458,-2.0325,-2.374;-.8712,-2.7243,-.7109;2.8487,-2.0495,-1.2899;-3.4709,-.9784,.8375;-1.8463,-3.3122,1.228;-2.9387,-3.626,-.1452;-3.6015,-3.1993,1.4422; oldchk=/home/valentin/Almacen/Insecticides/G4/Clothianidin/gaussian/water/CONF2 #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 Clothianidin/ CONF2 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 409 A 394 A 394 635 409 64 64 1229.1886324783 23 23 23 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 -0.0214137927 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019013 0.000000 7.239809 4.753285 0.000000 6.433737 3.980135 2.172607 0.000000 6.241697 3.468873 4.068247 4.443355 0.000000 7.223663 4.609745 2.620205 4.094852 2.311426 0.000000 2.669828 2.591465 7.118546 6.549976 4.644362 6.271026 0.000000 6.012916 3.089424 2.282778 2.181177 2.266957 2.414438 5.321433 0.000000 6.479037 3.817824 1.258012 1.248137 3.507606 2.852824 6.272216 1.326724 0.000000 5.595523 2.874279 4.913922 4.634951 1.466652 3.683313 3.774690 2.715767 4.033175 0.000000 4.137497 1.753459 5.321614 4.845304 2.486859 4.367619 2.336566 3.248148 4.405718 1.499981 0.000000 6.397175 3.561870 2.736801 3.447778 1.346127 1.329434 5.324344 1.366873 2.343735 2.484912 3.231378 0.000000 3.860478 2.546703 6.588711 6.141669 3.532085 5.445816 1.382094 4.590111 5.723626 2.561519 1.361276 4.435222 0.000000 7.940765 5.530439 3.990946 5.551975 2.816300 1.459347 6.710241 3.759393 4.311626 4.271305 4.983765 2.467047 5.820711 0.000000 1.735763 1.743318 6.374531 5.669132 4.661551 5.968607 1.291270 4.779937 5.525446 3.914729 2.429565 5.025002 2.185563 6.632023 0.000000 5.953440 3.106893 4.761270 4.127157 2.094410 4.015831 4.394947 2.497955 3.731750 1.088046 2.147866 2.723016 3.295712 4.833289 4.363137 0.000000 6.201702 3.753036 5.887138 5.675655 2.062847 4.369744 4.018938 3.732209 5.057647 1.089550 2.105975 3.315055 2.656713 4.670213 4.470545 1.759094 0.000000 6.658234 4.131319 4.717178 5.363920 1.010591 2.493103 4.867340 3.188412 4.344658 2.115487 2.984038 2.026664 3.726011 2.424051 5.069915 2.935409 2.291786 0.000000 4.778165 3.600338 7.338717 7.000402 3.841002 5.904063 2.130513 5.288313 6.507034 2.883891 2.160105 4.953329 1.081127 6.067980 3.187224 3.682098 2.545431 3.824685 0.000000 7.539539 4.999637 1.882461 3.748497 3.201369 1.012720 6.908530 2.597013 2.524532 4.468426 5.060789 1.988386 6.198279 2.153678 6.443970 4.653694 5.249676 3.493498 6.753583 0.000000 7.379178 5.242916 4.591805 5.995510 2.853811 2.115348 6.076587 4.118022 4.794763 4.178849 4.638388 2.815062 5.269062 1.093208 6.096943 4.941061 4.509403 2.248583 5.475189 2.870333 0.000000 8.568345 6.024952 4.623840 6.029391 2.843153 2.114371 7.066396 4.125137 4.820985 4.242825 5.207575 2.817755 6.016785 1.092728 7.128223 4.759191 4.432734 2.325536 6.106627 2.873840 1.782629 0.000000 8.670676 6.371751 4.168468 6.015097 3.868163 2.069350 7.631310 4.483511 4.771350 5.327121 5.987302 3.318125 6.822790 1.087212 7.479255 5.838743 5.755470 3.509491 7.098765 2.305476 1.771884 1.772338 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.0139,1.1198,.9427;1.3051,.5274,-.2514;-3.1704,1.919,.5404;-1.8935,2.7766,-.9939;-1.418,-1.6102,-.4715;-2.986,-.6641,.9388;3.1875,-1.2363,-.0027;-1.7516,.6214,-.6901;-2.2988,1.7831,-.3565;-.2979,-1.5544,-1.4167;.9953,-1.1085,-.8012;-2.0896,-.5289,-.0336;2.1029,-1.8686,-.5808;-3.2899,-1.9243,1.6091;2.9009,.0037,.2158;-.5709,-.9224,-2.2592;-.1556,-2.567,-1.793;-1.5201,-2.4723,.0459;2.1756,-2.9174,-.8328;-3.4627,.1858,1.2144;-2.4051,-2.3285,2.108;-3.6741,-2.6631,.9015;-4.0529,-1.727,2.358; 0.7380520 0.2779209 0.2327525 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= 394 RedAO= T EigKep= 6.01D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 403 399 399 399 403 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1516.21819705041 -1516.21819705039 0.000000000017 -1516.21819705 2 1.512078324478e+03 -6.035312888128e+03 1.777842443338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887094574 LenY= 1886926852 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 3.9558 313.42 0.0003 0.000 61 65 0.59963 62 65 0.29559 64 65 -0.19424 -1516.07282349 2 Singlet-A 4.1783 296.73 0.0387 0.000 61 65 0.17551 64 65 0.67865 3 Singlet-A 4.7066 263.43 0.0834 0.000 62 65 0.12147 63 65 0.68393 4 Singlet-A 4.9293 251.52 0.3639 0.000 61 65 -0.26452 62 65 0.56250 63 65 -0.15471 64 66 0.26158 5 Singlet-A 5.1168 242.31 0.1643 0.000 57 65 -0.22791 59 65 -0.13316 62 65 -0.21045 64 66 0.59759 6 Singlet-A 5.1933 238.74 0.0470 0.000 57 65 0.57208 59 65 0.25368 61 65 0.13057 62 65 -0.13831 64 66 0.20872 7 Singlet-A 5.3601 231.31 0.0034 0.000 60 65 0.69495 8 Singlet-A 5.4147 228.98 0.0094 0.000 57 65 0.10013 59 65 -0.13243 59 66 -0.27636 61 66 -0.11702 63 66 0.59928 9 Singlet-A 5.5697 222.60 0.0086 0.000 57 65 -0.12251 59 65 0.29381 59 66 0.19559 62 66 0.57033 63 66 0.10662 10 Singlet-A 5.6411 219.79 0.0076 0.000 55 65 0.15066 57 65 -0.13369 59 65 0.32875 62 66 -0.27813 63 66 0.20873 64 67 0.42795 64 68 -0.14767 PT9612.300S 2023-05-14T18:00:00.000 -101.58170 -88.90316 -19.15555 -19.14975 -14.57521 -14.36455 -14.36303 -14.35489 -14.33834 -10.32071 -10.29896 -10.23108 -10.22417 -10.21650 -10.20741 -9.49605 -7.98893 -7.26089 -7.25078 -7.25039 -5.95187 -5.94812 -5.94472 -1.23834 -1.04979 -1.03164 -0.99844 -0.94562 -0.93557 -0.88205 -0.82952 -0.77212 -0.74721 -0.70933 -0.69543 -0.62034 -0.59126 -0.57689 -0.57067 -0.55798 -0.55158 -0.52134 -0.51322 -0.49330 -0.48350 -0.46959 -0.45754 -0.45061 -0.44080 -0.41922 -0.40405 -0.39612 -0.37578 -0.35874 -0.35266 -0.34223 -0.33343 -0.32386 -0.30953 -0.30292 -0.28760 -0.28206 -0.27629 -0.25595 -0.08168 -0.04996 -0.00972 -0.00389 0.00608 0.01544 0.01703 0.02124 0.02429 0.03313 0.04171 0.04294 0.04781 0.05193 0.06232 0.06361 0.07274 0.07544 0.07829 0.07905 0.09321 0.09622 0.09909 0.10186 0.10776 0.11272 0.12385 0.12748 0.13213 0.13596 0.13914 0.14226 0.14600 0.15064 0.15576 0.15780 0.16007 0.16750 0.17481 0.17855 0.18371 0.18740 0.19016 0.19092 0.19756 0.20487 0.20907 0.21649 0.21910 0.22348 0.22671 0.23244 0.23382 0.24011 0.24074 0.24429 0.25122 0.25542 0.25638 0.26288 0.26765 0.27502 0.28126 0.29084 0.29328 0.29666 0.29754 0.30466 0.30728 0.31304 0.31753 0.32535 0.32648 0.33175 0.33755 0.34348 0.34811 0.35742 0.36389 0.36866 0.37883 0.38949 0.39101 0.40603 0.41766 0.42131 0.42742 0.44781 0.46120 0.46582 0.47511 0.48889 0.50285 0.51032 0.51402 0.53526 0.55332 0.56045 0.56730 0.57085 0.58695 0.61074 0.61993 0.63187 0.63431 0.64225 0.65954 0.66201 0.66950 0.67183 0.68215 0.69789 0.70528 0.71099 0.72140 0.73590 0.73986 0.76534 0.77468 0.78651 0.80081 0.80737 0.82575 0.84104 0.84388 0.85341 0.85529 0.85948 0.87484 0.88218 0.88411 0.88967 0.90170 0.91560 0.91927 0.93182 0.93775 0.94641 0.95118 0.95478 0.95792 0.96606 0.98927 1.01536 1.02114 1.03947 1.04972 1.05591 1.05944 1.07993 1.08393 1.10737 1.11544 1.13495 1.15989 1.17321 1.17974 1.18781 1.19550 1.20522 1.21677 1.23284 1.26424 1.28256 1.30192 1.33140 1.35240 1.36117 1.38239 1.42247 1.43411 1.44823 1.45441 1.46812 1.47352 1.47831 1.52222 1.54938 1.57348 1.58266 1.59902 1.60301 1.61807 1.63365 1.64468 1.67312 1.68615 1.69644 1.70718 1.72118 1.73159 1.75667 1.76324 1.76867 1.78309 1.79679 1.80625 1.82901 1.84573 1.86905 1.89148 1.90155 1.91710 1.94730 1.96056 1.96736 1.99250 2.00425 2.05018 2.06320 2.09891 2.11188 2.12026 2.15044 2.15999 2.18872 2.20079 2.22590 2.24657 2.25739 2.26059 2.29745 2.31576 2.33580 2.36212 2.37578 2.38855 2.42666 2.43367 2.45934 2.47355 2.49653 2.50509 2.52309 2.53915 2.55029 2.57215 2.63111 2.64069 2.65568 2.66809 2.69889 2.72014 2.73094 2.73939 2.75247 2.77053 2.79274 2.80419 2.81081 2.81590 2.83018 2.86515 2.87257 2.87561 2.89548 2.91355 2.91441 2.94702 2.98201 3.00801 3.02147 3.04903 3.11970 3.12603 3.14663 3.18338 3.23690 3.25198 3.31172 3.31496 3.36898 3.40842 3.44583 3.51571 3.55565 3.58513 3.61793 3.67310 3.70078 3.74081 3.74744 3.78430 3.79750 3.83779 3.86709 3.90705 3.92481 3.94563 3.96375 4.12089 4.26806 4.38696 4.42097 4.48322 4.75138 4.83206 4.84580 4.92883 4.98436 5.02843 5.05610 5.16293 5.17513 5.23982 5.86829 6.18339 7.94747 9.76264 17.27976 17.46554 17.49133 23.64625 23.70302 23.82454 23.89850 23.92964 24.11725 25.80284 25.95796 26.52116 35.31953 35.50148 35.57533 35.63985 35.68775 49.88093 49.97073 189.10806 215.75353 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 Cl S O O N N N N N C C C C C C H H H H H H H H 0.513201 0.051732 -0.181722 -0.202717 -0.183883 -0.385053 -0.052275 0.020675 -0.291558 -0.809375 0.714919 0.146761 -0.376298 -0.320772 -0.555145 0.224899 0.219219 0.334242 0.180747 0.365538 0.196198 0.197153 0.193516 -0.00000 -3.8849 -13.0299 2.0877 13.7561 -111.9823 -104.5266 -97.6842 30.1294 -11.7501 4.9772 -7.2513 0.2044 7.0468 30.1294 -11.7501 4.9772 -105.1311 -96.1679 11.3600 19.3174 -46.5126 29.2405 -18.3446 -16.0330 11.1900 14.8701 -4200.6181 -1407.4008 -518.0859 317.5472 -107.4813 185.8703 53.8722 -31.3203 2.3729 -970.5283 -712.7764 -314.2457 -28.4025 -45.1136 40.9489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS18 VALENTIN 2023-05-14T00:00:00.000 0 Electronic spectrum Clothianidin/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1516.2181971 RMSD=8.641e-09 PG=C01 [X(C6H8Cl1N5O2S1)] 0 3.5276864662 1.7346288034 1.5474744127 0 1.1088335663 0.8350575356 -0.0191661096 0 -3.6016049579 0.8863748848 0.6155399176 0 -2.5235306533 2.375972291 -0.5416443723 0 -0.9706268445 -1.7616527832 -1.0020309158 0 -2.7832342276 -1.595258614 0.4225596916 0 3.3658920598 -0.4380587517 0.0043506405 0 -1.8511087326 0.3097275905 -0.7314249638 0 -2.6885307042 1.1881979451 -0.1955048913 0 0.1358225962 -1.2089304785 -1.7902786265 0 1.2473370061 -0.6376418192 -0.9607559624 0 -1.9120206225 -1.0140290578 -0.3963135224 0 2.5018530566 -1.1444109229 -0.8109332557 0 -2.7837921562 -3.0175957928 0.7491353702 0 2.7650936781 0.6042261997 0.4734568753 0 -0.2544801905 -0.4700682217 -2.4871223188 0 0.5458052864 -2.0324913958 -2.3740429738 0 -0.8711513958 -2.7242849283 -0.7109318672 0 2.8487454155 -2.0494549658 -1.2898858952 0 -3.4708974414 -0.9783784285 0.8375053744 0 -1.846269262 -3.3122343343 1.228033369 0 -2.9387444648 -3.626026458 -0.1452110078 0 -3.6015360326 -3.1993074949 1.4421769413 Gaussian 16 14-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C6H8ClN5O2S)] 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:3.5277,1.7346,1.5475;1.1088,.8351,-.0192;-3.6016,.8864,.6155;-2.5235,2.376,-.5416;-.9706,-1.7617,-1.002;-2.7832,-1.5953,.4226;3.3659,-.4381,.0044;-1.8511,.3097,-.7314;-2.6885,1.1882,-.1955;.1358,-1.2089,-1.7903;1.2473,-.6376,-.9608;-1.912,-1.014,-.3963;2.5019,-1.1444,-.8109;-2.7838,-3.0176,.7491;2.7651,.6042,.4735;-.2545,-.4701,-2.4871;.5458,-2.0325,-2.374;-.8712,-2.7243,-.7109;2.8487,-2.0495,-1.2899;-3.4709,-.9784,.8375;-1.8463,-3.3122,1.228;-2.9387,-3.626,-.1452;-3.6015,-3.1993,1.4422; oldchk=/home/valentin/Almacen/Insecticides/G4/Clothianidin/gaussian/water/CONF2 #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 Clothianidin/ CONF2 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 35 32 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 763 A 673 A 673 989 763 64 64 1229.1886324783 23 23 23 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 -0.0214137927 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.019013 0.000000 7.239809 4.753285 0.000000 6.433737 3.980135 2.172607 0.000000 6.241697 3.468873 4.068247 4.443355 0.000000 7.223663 4.609745 2.620205 4.094852 2.311426 0.000000 2.669828 2.591465 7.118546 6.549976 4.644362 6.271026 0.000000 6.012916 3.089424 2.282778 2.181177 2.266957 2.414438 5.321433 0.000000 6.479037 3.817824 1.258012 1.248137 3.507606 2.852824 6.272216 1.326724 0.000000 5.595523 2.874279 4.913922 4.634951 1.466652 3.683313 3.774690 2.715767 4.033175 0.000000 4.137497 1.753459 5.321614 4.845304 2.486859 4.367619 2.336566 3.248148 4.405718 1.499981 0.000000 6.397175 3.561870 2.736801 3.447778 1.346127 1.329434 5.324344 1.366873 2.343735 2.484912 3.231378 0.000000 3.860478 2.546703 6.588711 6.141669 3.532085 5.445816 1.382094 4.590111 5.723626 2.561519 1.361276 4.435222 0.000000 7.940765 5.530439 3.990946 5.551975 2.816300 1.459347 6.710241 3.759393 4.311626 4.271305 4.983765 2.467047 5.820711 0.000000 1.735763 1.743318 6.374531 5.669132 4.661551 5.968607 1.291270 4.779937 5.525446 3.914729 2.429565 5.025002 2.185563 6.632023 0.000000 5.953440 3.106893 4.761270 4.127157 2.094410 4.015831 4.394947 2.497955 3.731750 1.088046 2.147866 2.723016 3.295712 4.833289 4.363137 0.000000 6.201702 3.753036 5.887138 5.675655 2.062847 4.369744 4.018938 3.732209 5.057647 1.089550 2.105975 3.315055 2.656713 4.670213 4.470545 1.759094 0.000000 6.658234 4.131319 4.717178 5.363920 1.010591 2.493103 4.867340 3.188412 4.344658 2.115487 2.984038 2.026664 3.726011 2.424051 5.069915 2.935409 2.291786 0.000000 4.778165 3.600338 7.338717 7.000402 3.841002 5.904063 2.130513 5.288313 6.507034 2.883891 2.160105 4.953329 1.081127 6.067980 3.187224 3.682098 2.545431 3.824685 0.000000 7.539539 4.999637 1.882461 3.748497 3.201369 1.012720 6.908530 2.597013 2.524532 4.468426 5.060789 1.988386 6.198279 2.153678 6.443970 4.653694 5.249676 3.493498 6.753583 0.000000 7.379178 5.242916 4.591805 5.995510 2.853811 2.115348 6.076587 4.118022 4.794763 4.178849 4.638388 2.815062 5.269062 1.093208 6.096943 4.941061 4.509403 2.248583 5.475189 2.870333 0.000000 8.568345 6.024952 4.623840 6.029391 2.843153 2.114371 7.066396 4.125137 4.820985 4.242825 5.207575 2.817755 6.016785 1.092728 7.128223 4.759191 4.432734 2.325536 6.106627 2.873840 1.782629 0.000000 8.670676 6.371751 4.168468 6.015097 3.868163 2.069350 7.631310 4.483511 4.771350 5.327121 5.987302 3.318125 6.822790 1.087212 7.479255 5.838743 5.755470 3.509491 7.098765 2.305476 1.771884 1.772338 0.000000 C6H8ClN5O2S 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 0 241.6144999999999 AuxInfo=1/0/N:10;11;12;13;14;15;1;5;6;7;8;9;3;4;2;16;17;18;19;20;21;22;23/rA:23nCl0S0O0O0N0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.0139,1.1198,.9427;1.3051,.5274,-.2514;-3.1704,1.919,.5404;-1.8935,2.7766,-.9939;-1.418,-1.6102,-.4715;-2.986,-.6641,.9388;3.1875,-1.2363,-.0027;-1.7516,.6214,-.6901;-2.2988,1.7831,-.3565;-.2979,-1.5544,-1.4167;.9953,-1.1085,-.8012;-2.0896,-.5289,-.0336;2.1029,-1.8686,-.5808;-3.2899,-1.9243,1.6091;2.9009,.0037,.2158;-.5709,-.9224,-2.2592;-.1556,-2.567,-1.793;-1.5201,-2.4723,.0459;2.1756,-2.9174,-.8328;-3.4627,.1858,1.2144;-2.4051,-2.3285,2.108;-3.6741,-2.6631,.9015;-4.0529,-1.727,2.358; 0.7380520 0.2779209 0.2327525 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= 673 RedAO= T EigKep= 4.08D-06 NBF= 673 NBsUse= 673 1.00D-06 EigRej= -1.00D+00 NBFU= 673 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= 748 744 746 746 748 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1516.22080277863 -1516.27657932963 -0.055776551005 -1516.27609473684 0.000484592797 -1516.27718173424 -0.001086997404 -1516.27720625323 -0.000024518993 -1516.27721110609 -0.000004852853 -1516.27721202690 -0.000000920818 -1516.27721207266 -0.000000045752 -1516.27721209002 -0.000000017367 -1516.27721209096 -0.000000000940 -1516.27721209107 -0.000000000106 -1516.27721209106 0.000000000011 -1516.27721209 12 1.511770950114e+03 -6.035499895878e+03 1.778277810412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886259510 LenY= 1885676578 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. PT9360.300S 2023-05-14T18:19:35.000 -101.57927 -88.90093 -19.15377 -19.14845 -14.57273 -14.36277 -14.36074 -14.35240 -14.33647 -10.31731 -10.29556 -10.22882 -10.22179 -10.21467 -10.20534 -9.49353 -7.98518 -7.25761 -7.24870 -7.24832 -5.94792 -5.94437 -5.94173 -1.23207 -1.04462 -1.02761 -0.99348 -0.94127 -0.93274 -0.87820 -0.82514 -0.76857 -0.74409 -0.70664 -0.69267 -0.61768 -0.58892 -0.57388 -0.56831 -0.55527 -0.54878 -0.51919 -0.51095 -0.49121 -0.48169 -0.46791 -0.45521 -0.44884 -0.43912 -0.41752 -0.40272 -0.39478 -0.37343 -0.35776 -0.35070 -0.34082 -0.33156 -0.32282 -0.30783 -0.30138 -0.28639 -0.28104 -0.27534 -0.25478 -0.07914 -0.05072 -0.01262 -0.00491 0.00424 0.01232 0.01506 0.02001 0.02355 0.03103 0.03989 0.04199 0.04596 0.05023 0.06049 0.06225 0.07105 0.07324 0.07585 0.07657 0.09018 0.09308 0.09545 0.09906 0.10407 0.10826 0.12059 0.12396 0.12710 0.13194 0.13495 0.13887 0.14360 0.14700 0.15122 0.15153 0.15449 0.16063 0.16762 0.17153 0.17851 0.18087 0.18446 0.18559 0.19210 0.20057 0.20334 0.20880 0.21210 0.21727 0.21848 0.22091 0.22500 0.23048 0.23176 0.23771 0.23930 0.24297 0.24751 0.25174 0.25702 0.26676 0.26814 0.27350 0.27497 0.27977 0.28538 0.28862 0.29327 0.29676 0.30070 0.30243 0.31017 0.31149 0.31484 0.31770 0.32125 0.32386 0.32986 0.33632 0.34082 0.34426 0.35381 0.35944 0.36167 0.36538 0.36973 0.37541 0.38066 0.38293 0.38570 0.39911 0.40175 0.41241 0.41834 0.41982 0.42652 0.44484 0.44873 0.45554 0.46361 0.46836 0.47507 0.48055 0.48753 0.49901 0.49945 0.50418 0.50983 0.52779 0.53715 0.54119 0.54659 0.56069 0.56201 0.56741 0.57195 0.58751 0.59365 0.59706 0.60107 0.60654 0.60997 0.61785 0.62301 0.62994 0.64081 0.64259 0.64850 0.65468 0.66494 0.67232 0.67751 0.67873 0.68337 0.69097 0.69518 0.69895 0.70829 0.71609 0.72200 0.72594 0.73703 0.74765 0.74965 0.75142 0.75682 0.75912 0.76857 0.77780 0.79143 0.79187 0.80110 0.81065 0.81594 0.82061 0.83777 0.84183 0.84334 0.84917 0.85747 0.87391 0.87903 0.89155 0.89538 0.90526 0.90865 0.91374 0.93241 0.94914 0.96768 0.97301 0.98629 0.98737 0.99374 1.00563 1.01504 1.01677 1.02615 1.03174 1.04000 1.05059 1.05441 1.05714 1.06151 1.07190 1.07749 1.07810 1.08620 1.09158 1.09835 1.10825 1.11084 1.11300 1.12168 1.12788 1.13058 1.14217 1.14811 1.15048 1.15883 1.16482 1.17017 1.17365 1.18180 1.19014 1.19473 1.20447 1.20727 1.21374 1.22417 1.22938 1.23812 1.24907 1.25158 1.26503 1.28928 1.29138 1.30975 1.31863 1.32776 1.34360 1.34641 1.35300 1.37405 1.37985 1.38817 1.41118 1.41326 1.42153 1.43056 1.43683 1.45339 1.45557 1.46617 1.47587 1.49033 1.49504 1.51373 1.51507 1.53077 1.53461 1.54843 1.55745 1.56936 1.58352 1.58833 1.61254 1.61685 1.62154 1.62735 1.64597 1.65185 1.66728 1.67559 1.69446 1.70115 1.72443 1.73903 1.74665 1.75537 1.77036 1.79120 1.80365 1.83536 1.84523 1.85163 1.86937 1.87846 1.90050 1.91088 1.91724 1.92397 1.94273 1.95263 1.95341 1.96822 1.96973 1.98965 2.01193 2.02383 2.03170 2.04174 2.05235 2.05453 2.07886 2.08453 2.08764 2.09270 2.12527 2.13593 2.15985 2.16488 2.17215 2.19013 2.19968 2.20235 2.22030 2.22816 2.24841 2.25135 2.26243 2.30754 2.32039 2.32767 2.34987 2.36506 2.38954 2.39967 2.41175 2.42168 2.45033 2.45470 2.46736 2.47482 2.49922 2.51348 2.53357 2.54439 2.56549 2.58055 2.61004 2.61369 2.63652 2.64277 2.66890 2.69319 2.71021 2.71984 2.74612 2.75142 2.76044 2.77672 2.79678 2.81142 2.82979 2.83780 2.85972 2.86459 2.88098 2.89113 2.89578 2.91837 2.93294 2.94255 2.96171 2.96571 2.99086 3.01576 3.02014 3.05000 3.06758 3.07136 3.08287 3.11141 3.12043 3.14611 3.15084 3.17250 3.18301 3.19110 3.20386 3.22668 3.24022 3.25058 3.26002 3.26378 3.29393 3.30961 3.31842 3.33342 3.33613 3.36452 3.37623 3.39420 3.40105 3.40188 3.41087 3.42786 3.44753 3.45151 3.46458 3.48612 3.49187 3.51534 3.52351 3.53184 3.54844 3.55615 3.57715 3.58873 3.60102 3.62170 3.64404 3.65027 3.68561 3.69982 3.71881 3.73287 3.74520 3.75246 3.76098 3.76849 3.78163 3.83540 3.86337 3.87503 3.91577 3.91734 3.94292 3.96423 3.98282 3.98952 4.01216 4.03038 4.03886 4.04710 4.05369 4.08471 4.10189 4.11347 4.11857 4.13321 4.15297 4.16974 4.19138 4.19257 4.21405 4.21726 4.25481 4.25703 4.26811 4.28855 4.29769 4.30882 4.31572 4.33574 4.34797 4.37505 4.39837 4.40739 4.42896 4.43881 4.45735 4.47207 4.50078 4.51328 4.53208 4.55665 4.57981 4.60296 4.62537 4.64448 4.66902 4.69727 4.70521 4.71900 4.73890 4.76246 4.77899 4.79036 4.81481 4.82387 4.84830 4.88655 4.91167 4.92931 4.93309 4.96454 5.01432 5.02606 5.03981 5.04791 5.05570 5.06991 5.07841 5.09451 5.11253 5.13202 5.13466 5.15202 5.15765 5.18601 5.24659 5.25237 5.25431 5.26333 5.32531 5.37064 5.40729 5.42912 5.44413 5.46514 5.49847 5.49981 5.60399 5.60939 5.64583 5.67250 5.70668 5.71037 5.71533 5.75193 5.77402 5.85093 5.85744 5.87824 6.04903 6.09932 6.15201 6.21245 6.27628 6.28855 6.31218 6.32856 6.40671 6.52875 6.59959 7.11810 7.12511 7.15838 7.19969 7.21634 7.23927 7.26692 7.31502 7.34136 7.36972 7.37818 7.38350 7.41490 7.42768 7.48242 7.56004 7.58353 7.61442 7.64276 7.70703 7.73065 7.78054 7.87046 7.89710 7.93196 8.01734 8.09681 8.14357 8.19960 8.21452 8.27938 8.36625 8.42943 8.63950 10.01045 10.11466 10.31482 10.34765 10.36871 10.39660 10.42342 10.44220 10.52060 10.57342 10.64664 10.66719 10.68123 10.78122 10.81430 10.84696 10.86454 10.93685 11.02200 11.15005 11.22102 11.32212 11.34169 11.44976 11.51993 11.73463 14.30723 14.32702 14.33797 14.42552 14.55552 14.59871 14.63930 14.81690 15.07737 15.39782 17.43250 17.93934 18.00761 24.28448 24.36914 24.50560 24.69645 25.19021 25.54678 25.92657 26.41766 28.00976 36.03064 36.13058 36.18199 36.25893 36.27707 50.27760 50.42730 189.58589 216.02721 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 Cl S O O N N N N N C C C C C C H H H H H H H H -0.389640 -0.182852 -0.513661 -0.555700 -0.812275 -0.878366 -0.797905 -0.289900 0.212104 -0.063783 0.718182 1.417404 0.005028 -0.153953 0.616497 0.197931 0.169247 0.270415 0.186802 0.322650 0.179508 0.177838 0.164430 -0.00000 -3.8707 -12.8670 2.0233 13.5880 -111.2751 -103.7825 -97.1431 29.5676 -11.7158 4.8663 -7.2082 0.2844 6.9238 29.5676 -11.7158 4.8663 -104.2980 -93.0919 11.0922 18.4303 -45.6886 29.3822 -18.3409 -15.3440 10.4992 14.2364 -4175.4835 -1399.4092 -516.2629 309.6369 -108.6831 179.7550 51.2290 -30.4274 2.3559 -965.2648 -709.6816 -312.4790 -26.3423 -44.0731 39.1170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS18 VALENTIN 2023-05-14T00:00:00.000 0 Single Point Clothianidin/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1516.2772121 RMSD=3.093e-09 Dipole=-0.217654,-5.3127007,-0.5540613 Quadrupole=-15.0215558,9.3046814,5.7168744,19.6778677,-5.4256721,3.2748242 PG=C01 [X(C6H8Cl1N5O2S1)] 0 3.5276864662 1.7346288034 1.5474744127 0 1.1088335663 0.8350575356 -0.0191661096 0 -3.6016049579 0.8863748848 0.6155399176 0 -2.5235306533 2.375972291 -0.5416443723 0 -0.9706268445 -1.7616527832 -1.0020309158 0 -2.7832342276 -1.595258614 0.4225596916 0 3.3658920598 -0.4380587517 0.0043506405 0 -1.8511087326 0.3097275905 -0.7314249638 0 -2.6885307042 1.1881979451 -0.1955048913 0 0.1358225962 -1.2089304785 -1.7902786265 0 1.2473370061 -0.6376418192 -0.9607559624 0 -1.9120206225 -1.0140290578 -0.3963135224 0 2.5018530566 -1.1444109229 -0.8109332557 0 -2.7837921562 -3.0175957928 0.7491353702 0 2.7650936781 0.6042261997 0.4734568753 0 -0.2544801905 -0.4700682217 -2.4871223188 0 0.5458052864 -2.0324913958 -2.3740429738 0 -0.8711513958 -2.7242849283 -0.7109318672 0 2.8487454155 -2.0494549658 -1.2898858952 0 -3.4708974414 -0.9783784285 0.8375053744 0 -1.846269262 -3.3122343343 1.228033369 0 -2.9387444648 -3.626026458 -0.1452110078 0 -3.6015360326 -3.1993074949 1.4421769413