Gaussian 16 GINC-CIBELES2-338 VALENTIN Optimization Thiacloprid/ CONF4 gas EM64L-G16RevC.01 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 65 65 422 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C10H9ClN4S)] C1[X(C10H9ClN4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 243.65179999999987 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1348,.1989,.723;-3.4854,.8106,.7914;-1.3276,.3769,-.5535;-2.6705,-1.4906,-.4061;2.605,-.3849,.836;-4.6684,-2.6815,.4425;-1.3343,1.8137,-.39;-.3766,-.2457,-1.4467;-2.1963,2.0916,.8301;-2.4403,-.2581,-.1341;1.0349,-.0975,-.948;2.0515,.4056,-1.7497;1.3795,-.4788,.3437;3.3378,.5035,-1.2511;3.5463,.0893,.057;-3.7451,-2.0928,.0689;-1.7462,2.3001,-1.2819;-.3172,2.1793,-.2432;-.4695,.1872,-2.4493;-.6492,-1.2982,-1.5309;-1.6267,2.0023,1.7545;-2.6566,3.076,.7913;1.8434,.7207,-2.7654;.6289,-.8817,1.0162;4.1498,.8895,-1.8498; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5096627/Gau-30449.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5096627/" chk=/home/valentin/Almacen/Insecticides/G4/Thiacloprid/gaussian/gas/CONF4/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Thiacloprid/ CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 9 10 7 8 10 10 16 13 15 16 9 17 18 11 19 20 21 22 12 13 14 23 24 15 25 1.726 1.8178 1.7581 1.4461 1.4457 1.348 1.2831 1.3202 1.324 1.3107 1.157 1.5195 1.0962 1.0907 1.5044 1.096 1.0904 1.0894 1.0874 1.389 1.3902 1.383 1.0836 1.0853 1.3878 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 9 7 7 8 10 13 3 3 3 9 9 17 3 3 3 11 11 19 2 2 2 7 7 21 2 2 3 8 8 12 11 11 14 5 5 11 12 12 15 1 1 5 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 10 10 16 15 9 17 18 17 18 18 11 19 20 19 20 20 7 21 22 21 22 22 3 4 4 12 13 13 14 23 23 11 24 24 15 25 25 5 14 14 91.0307 120.0537 115.4065 122.1665 120.5266 117.9927 105.968 110.5185 110.1181 111.0416 111.0756 108.1317 111.7137 109.8355 107.391 110.1105 110.8081 106.8302 104.8521 109.332 109.6942 111.6975 112.1498 109.0179 111.6033 126.0769 122.3189 122.0761 120.9035 117.0158 119.8852 120.3838 119.7309 123.7425 115.8569 120.4006 117.2835 121.6408 121.0752 117.0385 118.8823 124.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 4 4 16 16 6 6 2 2 -1 -2 183.7593 estimate D2E/DX2|estimate D2E/DX2 179.4045 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 9 9 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 16 16 15 15 13 13 3 3 3 17 17 17 18 18 18 3 3 19 19 20 20 8 8 13 13 8 8 12 12 11 11 23 23 12 12 25 25 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 13 13 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 21 22 3 4 9 17 18 9 17 18 11 19 20 11 19 20 2 4 2 4 2 3 11 24 1 14 2 21 22 2 21 22 2 21 22 12 13 12 13 12 13 14 23 14 23 5 24 5 24 15 25 15 25 1 5 1 5 25.0259 -94.8665 145.6374 -9.3354 171.0067 -166.834 72.7788 -46.6252 30.2749 -90.1124 150.4837 66.833 -55.6523 -171.4708 -131.4627 106.052 -9.7666 -11.088 168.5849 -173.5818 6.0911 -3.1739 177.2025 -0.3144 179.6216 -179.9157 0.2159 -34.0612 84.2406 -153.0329 85.9852 -155.713 -32.9865 -153.6441 -35.3422 87.3843 -128.0885 52.7101 -5.7607 175.0379 112.2086 -66.9928 -179.0228 0.866 0.2081 -179.9031 179.3455 -0.5877 0.105 -179.8281 -0.2961 179.941 179.8144 0.0515 -179.7813 0.0848 -0.017 179.8491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 438 A 422 A 679 438 1220.1664356279 25 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= 422 RedAO= T EigKep= 2.38D-06 NBF= 422 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422 Berny optimization. local minimum Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00159 0.00588 0.00894 0.01586 0.01699 0.02242 0.02280 0.02288 0.02316 0.02431 0.02492 0.02673 0.03279 0.03406 0.04521 0.04770 0.05154 0.05642 0.05985 0.06661 0.07237 0.08833 0.09223 0.09939 0.10646 0.10972 0.11465 0.13251 0.15927 0.16017 0.16216 0.18645 0.21321 0.22067 0.22411 0.22874 0.23308 0.23566 0.24335 0.24721 0.25132 0.25710 0.26385 0.29049 0.30024 0.31307 0.32843 0.34126 0.34258 0.34742 0.34794 0.35011 0.35135 0.35438 0.35599 0.36024 0.37504 0.39249 0.42769 0.44858 0.48071 0.48985 0.53423 0.58084 0.63143 0.63901 0.76180 1.32213 -2.81007281e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.32525 3.48169 3.36994 2.76016 2.76100 2.56995 2.44621 2.50177 2.52564 2.49123 2.19621 2.88278 2.07607 2.06315 2.85755 2.07353 2.06170 2.06078 2.05711 2.63776 2.63826 2.62563 2.05078 2.05210 2.63626 2.04350 1.58311 2.08843 2.00860 2.12610 2.11846 2.05094 1.85076 1.91897 1.91216 1.94065 1.94515 1.89588 1.95293 1.91121 1.86493 1.92357 1.93494 1.87374 1.82877 1.89789 1.90969 1.94710 1.96204 1.91543 1.94612 2.20656 2.13050 2.12970 2.10690 2.04651 2.09058 2.10078 2.09182 2.15984 2.02485 2.09847 2.04595 2.12826 2.10895 2.03840 2.07227 2.17252 3.21525 3.13227 0.43667 -1.64720 2.54403 -0.14394 2.99863 -2.93813 1.24547 -0.83688 0.56198 -1.53760 2.66324 1.17027 -0.96785 -2.99200 -2.35464 1.79043 -0.23372 -0.22484 2.91583 -2.99940 0.14126 -0.05930 3.08337 -0.00697 -3.14120 3.14008 0.00154 -0.61249 1.43804 -2.68482 1.47293 -2.75971 -0.59939 -2.69218 -0.64165 1.51868 -2.28996 0.86533 -0.15890 2.99638 1.91316 -1.21474 -3.12610 0.01606 0.00226 -3.13877 3.13362 -0.01563 0.00508 3.13902 -0.00704 -3.14138 3.13398 -0.00035 -3.13312 0.00536 0.00130 3.13978 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 -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 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00004 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00003 0.00010 0.00011 0.00012 0.00003 0.00004 0.00005 0.00024 0.00024 0.00025 0.00030 0.00031 0.00032 -0.00001 0.00001 -0.00007 -0.00005 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00064 -0.00059 -0.00064 -0.00059 -0.00067 -0.00062 0.00005 0.00006 0.00001 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00012 -0.00013 -0.00015 -0.00005 -0.00007 -0.00008 0.00011 0.00013 0.00011 0.00004 0.00006 0.00004 0.00004 -0.00000 0.00011 0.00007 -0.00000 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00005 0.00003 0.00005 0.00007 0.00005 0.00005 0.00007 0.00005 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00035 0.00037 0.00036 0.00034 0.00036 0.00036 0.00003 0.00001 0.00003 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00062 -0.00057 -0.00064 -0.00059 -0.00065 -0.00061 0.00005 0.00006 0.00000 0.00001 -0.00005 -0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 3.32523 3.48166 3.36993 2.76016 2.76097 2.56999 2.44620 2.50176 2.52566 2.49121 2.19621 2.88278 2.07607 2.06315 2.85756 2.07354 2.06170 2.06078 2.05711 2.63779 2.63824 2.62561 2.05078 2.05209 2.63630 2.04351 1.58312 2.08841 2.00860 2.12612 2.11848 2.05095 1.85075 1.91897 1.91215 1.94065 1.94515 1.89588 1.95295 1.91120 1.86495 1.92355 1.93493 1.87374 1.82877 1.89791 1.90970 1.94710 1.96203 1.91542 1.94612 2.20658 2.13049 2.12967 2.10694 2.04650 2.09058 2.10078 2.09183 2.15984 2.02485 2.09848 2.04595 2.12826 2.10895 2.03841 2.07226 2.17251 3.21521 3.13225 0.43669 -1.64719 2.54404 -0.14396 2.99863 -2.93816 1.24544 -0.83691 0.56196 -1.53763 2.66321 1.17061 -0.96748 -2.99164 -2.35430 1.79080 -0.23336 -0.22481 2.91583 -2.99937 0.14128 -0.05930 3.08339 -0.00696 -3.14119 3.14010 0.00155 -0.61249 1.43806 -2.68483 1.47294 -2.75969 -0.59940 -2.69217 -0.64162 1.51867 -2.29058 0.86475 -0.15954 2.99579 1.91251 -1.21535 -3.12605 0.01612 0.00226 -3.13876 3.13357 -0.01569 0.00507 3.13901 -0.00704 -3.14137 3.13398 -0.00035 -3.13314 0.00535 0.00127 3.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001697 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.675541e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 9 10 7 8 10 10 16 13 15 16 9 17 18 11 19 20 21 22 12 13 14 23 24 15 25 1.7596 1.8424 1.7833 1.4606 1.4611 1.36 1.2945 1.3239 1.3365 1.3183 1.1622 1.5255 1.0986 1.0918 1.5122 1.0973 1.091 1.0905 1.0886 1.3958 1.3961 1.3894 1.0852 1.0859 1.395 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 9 7 7 8 10 13 3 3 3 9 9 17 3 3 3 11 11 19 2 2 2 7 7 21 2 2 3 8 8 12 11 11 14 5 5 11 12 12 15 1 1 5 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 10 10 16 15 9 17 18 17 18 18 11 19 20 19 20 20 7 21 22 21 22 22 3 4 4 12 13 13 14 23 23 11 24 24 15 25 25 5 14 14 90.7055 119.6582 115.0846 121.8168 121.379 117.5104 106.0406 109.9488 109.5586 111.191 111.4489 108.626 111.8944 109.5042 106.8525 110.2123 110.8636 107.3572 104.7807 108.7414 109.417 111.5608 112.4169 109.7462 111.5044 126.4268 122.0688 122.0229 120.7166 117.2561 119.7814 120.366 119.8526 123.7497 116.0155 120.2334 117.2243 121.9402 120.8342 116.7915 118.7322 124.4761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 4 16 6 2 -1 184.22 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 10 9 9 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 16 16 15 15 13 13 3 3 3 17 17 17 18 18 18 3 3 19 19 20 20 8 8 13 13 8 8 12 12 11 11 23 23 12 12 25 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 13 13 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 21 22 3 4 9 17 18 9 17 18 11 19 20 11 19 20 2 4 2 4 2 3 11 24 1 14 2 21 22 2 21 22 2 21 22 12 13 12 13 12 13 14 23 14 23 5 24 5 24 15 25 15 25 1 5 1 25.0196 -94.3779 145.7622 -8.2472 171.8087 -168.3427 71.36 -47.9498 32.1992 -88.0981 152.5921 67.0513 -55.4536 -171.429 -134.9108 102.5842 -13.3912 -12.8823 167.0647 -171.8531 8.0939 -3.3974 176.664 -0.3992 -179.9774 179.9135 0.0885 -35.0934 82.3938 -153.8288 84.3929 -158.1199 -34.3425 -154.2507 -36.7636 87.0138 -131.2048 49.5795 -9.1044 171.6799 109.616 -69.5996 -179.1121 0.9204 0.1294 -179.8381 179.543 -0.8956 0.2911 179.8524 -0.4036 -179.9879 179.564 -0.0202 -179.5146 0.3072 0.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0243019835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1348,.1989,.723;-3.4854,.8106,.7914;-1.3276,.3769,-.5535;-2.6705,-1.4906,-.4061;2.605,-.3849,.836;-4.6684,-2.6815,.4425;-1.3343,1.8137,-.39;-.3766,-.2457,-1.4467;-2.1963,2.0916,.8301;-2.4403,-.2581,-.1341;1.0349,-.0975,-.948;2.0515,.4056,-1.7497;1.3795,-.4788,.3437;3.3378,.5035,-1.2511;3.5463,.0893,.057;-3.7451,-2.0928,.0689;-1.7462,2.3001,-1.2819;-.3172,2.1793,-.2432;-.4695,.1872,-2.4493;-.6492,-1.2982,-1.5309;-1.6267,2.0023,1.7545;-2.6566,3.076,.7913;1.8434,.7207,-2.7654;.6288,-.8817,1.0162;4.1498,.8895,-1.8499; 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0.000000 8.768597 0.000000 6.646817 2.609154 0.000000 8.186320 2.756319 2.322612 0.000000 2.631632 6.287747 4.252739 5.630771 0.000000 10.381200 3.775385 4.674568 2.484361 7.775720 0.000000 6.813394 2.675030 1.460613 3.590535 4.675253 5.712938 0.000000 5.990946 4.015313 1.461060 2.826036 3.779971 5.306992 2.525874 0.000000 7.657170 1.842429 2.385770 3.860852 5.430262 5.473373 1.525499 3.767511 0.000000 7.742078 1.783298 1.359961 1.294477 5.209640 3.374077 2.380579 2.465621 2.579846 0.000000 4.480604 4.996996 2.463536 4.046128 2.410112 6.477955 3.121007 1.512151 4.336851 3.621000 0.000000 3.999321 6.193817 3.629894 5.301663 2.780906 7.759295 3.977313 2.544295 5.334584 4.873958 1.395844 0.000000 3.878483 5.115016 2.973519 4.325377 1.336509 6.551861 3.612191 2.528320 4.442147 3.909972 1.396106 2.383783 0.000000 2.720779 7.228459 4.762937 6.444802 2.401284 8.854838 4.988879 3.811691 6.210608 6.000537 2.409455 1.389426 2.725562 0.000000 1.759646 7.198877 4.946617 6.512026 1.318300 8.789697 5.222509 4.231995 6.188705 6.069046 2.721099 2.377001 2.269772 1.395050 0.000000 9.338242 3.058870 3.539493 1.323878 6.743223 1.162183 4.654391 4.149277 4.590634 2.283196 5.337208 6.612283 5.482519 7.726133 7.710528 0.000000 7.504643 3.096948 2.106008 3.995927 5.522118 6.050472 1.098607 2.895816 2.178464 2.883891 3.691283 4.310763 4.460710 5.429710 5.897936 5.021585 0.000000 5.921908 3.633470 2.095959 4.391503 4.011550 6.618322 1.091772 2.723685 2.176502 3.255469 2.759197 3.397942 3.168212 4.212303 4.419917 5.530807 1.779065 0.000000 6.492718 4.483739 2.099812 3.424842 4.558929 5.834750 2.774024 1.097266 4.181492 3.065936 2.153397 2.641719 3.424815 4.025325 4.754481 4.702459 2.717672 2.992737 0.000000 6.441080 4.264780 2.061366 2.329818 4.162287 4.693171 3.401877 1.091003 4.437291 2.509925 2.156848 3.197513 2.908423 4.391516 4.715982 3.581174 3.770900 3.734234 1.763108 0.000000 7.175405 2.423814 2.837325 4.269145 4.975279 5.814985 2.176941 4.130437 1.090517 3.071230 4.386038 5.424989 4.153596 6.101518 5.844002 4.965372 3.066596 2.412014 4.737324 4.769804 0.000000 8.378408 2.431675 3.318747 4.761830 6.313415 6.196084 2.186017 4.640745 1.088574 3.495271 5.212388 6.064488 5.399384 6.920205 6.972033 5.395882 2.413449 2.722793 4.876459 5.372672 1.782235 0.000000 4.866769 6.494158 3.937436 5.566921 3.866100 8.027362 4.205567 2.768008 5.682311 5.167405 2.158153 1.085225 3.378961 2.146936 3.369510 6.881152 4.261316 3.738588 2.413635 3.421816 5.956665 6.308879 0.000000 4.689372 4.491185 2.771255 3.746204 2.058798 5.768267 3.561079 2.739339 4.068639 3.380241 2.157566 3.378736 1.085923 3.810892 3.235186 4.764794 4.529076 3.354414 3.790929 2.917907 3.678312 5.103766 4.294916 0.000000 2.861947 8.187402 5.706092 7.419493 3.365618 9.849430 5.828222 4.705548 7.098655 6.975098 3.403131 2.165551 3.805946 1.081375 2.159164 8.714566 6.146007 5.010042 4.739003 5.289824 7.027184 7.727296 2.501814 4.890663 0.000000 C10H9ClN4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2165,-.0805,-.9248;3.4541,1.177,-.5659;1.2532,.323,.5452;2.7868,-1.3862,.1971;-2.6096,-.4062,-1.0775;4.922,-2.2993,-.6855;1.1474,1.7761,.649;.3299,-.5246,1.2961;2.0319,2.3432,-.457;2.4561,-.1378,.109;-1.0904,-.3947,.7935;-2.1649,-.1807,1.6583;-1.3775,-.5022,-.5685;-3.4537,-.0868,1.1477;-3.6029,-.2062,-.2342;3.9342,-1.8314,-.2906;1.4887,2.107,1.6394;.1057,2.0768,.5207;.3801,-.2669,2.3615;.6865,-1.5504,1.1922;1.5147,2.3557,-1.417;2.3993,3.3411,-.2241;-1.999,-.0868,2.7267;-.5778,-.6665,-1.2846;-4.3111,.0786,1.7855; 0.9860344 0.1785140 0.1695664 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= 434 433 433 434 434 MxSgAt= 25 MxSgA2= 25. 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= 422 RedAO= T EigKep= 2.42D-06 NBF= 422 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422 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= 433 433 433 433 433 MxSgAt= 25 MxSgA2= 25. 1 -1.72632712e+00 2.61162628e+00 1.60671795e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014274473 0.000959277 0.006181057 -0.012532286 0.001437305 0.006441127 0.004133853 0.000347136 0.000001016 -0.000600519 -0.013353920 -0.004178714 0.002216665 -0.003324428 0.010869284 -0.009300509 -0.006100032 0.003784992 0.002493310 0.007445321 -0.000005788 0.002529905 -0.003676583 -0.005703411 0.002452900 0.006983564 0.002599768 -0.000098132 0.004483304 0.000990085 -0.000876969 -0.000477182 -0.001950483 -0.000899768 0.001547135 -0.005142558 -0.008699730 -0.002987404 0.001737423 0.002854587 0.002204813 -0.004825817 -0.002576146 0.001469228 -0.005068662 0.005579408 0.002019330 -0.002806472 -0.000914298 0.000040173 -0.001967350 0.001270105 -0.000249487 -0.000145227 -0.000293040 0.000926474 -0.000900024 -0.000428393 -0.000446915 0.000613756 0.000762197 -0.000838096 0.000831395 -0.000622097 0.000981599 -0.000107692 -0.000446133 0.000352543 -0.001145358 -0.001261332 -0.000034965 0.000121927 0.000981948 0.000291813 -0.000224273 0.014274473 0.004286842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1464.08991132522 -1464.08991337448 -0.000002049258 -1464.08991335923 0.000000015254 -1464.08991340496 -0.000000045733 -1464.08991340718 -0.000000002216 -1464.08991340755 -0.000000000372 -1464.08991340760 -0.000000000050 -1464.08991340760 -0.000000000001 -1464.08991340763 -0.000000000025 -1464.08991341 9 1.459922650255e+03 -5.865807532157e+03 1.732791810999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246333888 LenY= 4246141603 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) PT39583.700S 2023-05-18T19:25:16.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N N N N C C C C C C C C C C H H H H H H H H H 0.471738 0.017100 0.584369 -0.048840 0.089694 -0.342118 -0.363911 -1.000086 -0.417750 -0.357782 1.080370 -0.343140 -0.410458 -0.051911 -0.599222 0.071134 0.166409 0.190666 0.149011 0.247896 0.225404 0.205008 0.131325 0.150127 0.154966 -0.00000 -101.56687 -88.89582 -14.39274 -14.34814 -14.34546 -14.29043 -10.32053 -10.29202 -10.26002 -10.25267 -10.24870 -10.24389 -10.22966 -10.22677 -10.22208 -10.22091 -9.48158 -7.98200 -7.24614 -7.23659 -7.23587 -5.94574 -5.94216 -5.93585 -1.03832 -0.99718 -0.96371 -0.88355 -0.87899 -0.86419 -0.84321 -0.79557 -0.77894 -0.73290 -0.67943 -0.67423 -0.64801 -0.63419 -0.57433 -0.55845 -0.54189 -0.52961 -0.50743 -0.49437 -0.48699 -0.47237 -0.45668 -0.45168 -0.44469 -0.43684 -0.43178 -0.43016 -0.40820 -0.37816 -0.37552 -0.35794 -0.35230 -0.34898 -0.33265 -0.32696 -0.30116 -0.28738 -0.28115 -0.27530 -0.25977 -0.07024 -0.05875 -0.04608 -0.03469 -0.02368 -0.00842 -0.00053 0.00137 0.00585 0.01352 0.02426 0.02633 0.02681 0.03642 0.04013 0.04471 0.05515 0.05741 0.06459 0.06744 0.06902 0.07318 0.07460 0.07842 0.08102 0.08365 0.09074 0.09265 0.09405 0.10343 0.10612 0.10956 0.11099 0.11406 0.11675 0.12706 0.12937 0.13356 0.13776 0.13999 0.14363 0.14570 0.14984 0.15156 0.15554 0.16162 0.16212 0.16737 0.17402 0.17650 0.17820 0.18383 0.18754 0.19291 0.19525 0.19555 0.20463 0.20807 0.21530 0.21837 0.22404 0.22776 0.22896 0.23128 0.23841 0.24114 0.24765 0.25065 0.25344 0.25600 0.26023 0.26428 0.26879 0.27338 0.28164 0.28691 0.28862 0.29729 0.29976 0.30511 0.30607 0.31352 0.31900 0.32269 0.32719 0.33153 0.33573 0.33921 0.34361 0.34920 0.35628 0.37699 0.38219 0.38683 0.41550 0.42374 0.43139 0.43485 0.45041 0.45782 0.46360 0.47134 0.47942 0.49584 0.51634 0.52281 0.53673 0.54388 0.55620 0.56013 0.57141 0.57173 0.58494 0.58802 0.59513 0.60561 0.60777 0.62439 0.63495 0.64377 0.65065 0.65567 0.66318 0.67060 0.67802 0.68500 0.68941 0.69291 0.70625 0.70869 0.72100 0.72417 0.74141 0.74870 0.75821 0.76462 0.78482 0.79974 0.80472 0.81239 0.82617 0.83149 0.83448 0.84651 0.84860 0.85734 0.86221 0.86698 0.87520 0.88796 0.89627 0.90885 0.91834 0.92437 0.92689 0.93134 0.94164 0.94239 0.95188 0.95847 0.96370 0.97071 0.97252 0.99321 1.00561 1.01856 1.02953 1.04253 1.05015 1.06568 1.08307 1.09709 1.10261 1.12735 1.13653 1.14691 1.16897 1.18549 1.18985 1.23702 1.25229 1.25936 1.27400 1.29510 1.31383 1.32999 1.34629 1.36202 1.37691 1.39974 1.41519 1.44464 1.45090 1.47140 1.48032 1.51099 1.51540 1.51889 1.52087 1.53113 1.54362 1.56043 1.57042 1.58357 1.59138 1.60468 1.61281 1.62760 1.63890 1.64271 1.66659 1.67243 1.67507 1.70980 1.71848 1.73431 1.74325 1.75615 1.76747 1.78623 1.79706 1.81997 1.83384 1.85413 1.87091 1.89108 1.89885 1.90812 1.92125 1.92738 1.95122 1.98084 1.99236 2.02093 2.04546 2.04837 2.07803 2.09098 2.09164 2.10064 2.11821 2.12238 2.13941 2.15278 2.18616 2.20400 2.21633 2.23736 2.24739 2.28083 2.31717 2.33481 2.35004 2.36902 2.37925 2.40352 2.42064 2.45020 2.46248 2.46824 2.49173 2.50192 2.52690 2.54249 2.55149 2.55746 2.57883 2.59411 2.61704 2.63389 2.66759 2.68259 2.69336 2.70890 2.72086 2.74544 2.75026 2.76747 2.79036 2.80204 2.81459 2.81886 2.82911 2.83185 2.86596 2.87390 2.88880 2.90273 2.91190 2.92698 2.93430 2.94800 2.98751 3.00757 3.02450 3.08631 3.10598 3.12549 3.15012 3.21049 3.22356 3.23049 3.25753 3.31366 3.38305 3.42299 3.45332 3.48156 3.55234 3.61030 3.62671 3.64395 3.70996 3.71631 3.82123 3.83799 3.92037 3.92819 3.93344 3.96924 4.03059 4.04314 4.04800 4.13086 4.26020 4.35061 4.38632 4.44804 4.66902 4.77619 4.85958 5.16412 5.19679 7.91045 9.77280 17.29101 17.43040 17.47551 23.61300 23.78041 23.79285 23.83757 23.84834 23.87592 23.95925 24.03493 24.10152 24.42309 25.81538 26.03111 26.55891 35.50139 35.63914 35.65297 35.92620 189.07441 215.76414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N N N N C C C C C C C C C C H H H H H H H H H 0.471647 0.028897 0.587691 -0.056490 0.097273 -0.336349 -0.358809 -0.983141 -0.414247 -0.359431 1.068343 -0.340556 -0.437200 -0.063525 -0.600343 0.062170 0.167976 0.191393 0.150090 0.249462 0.225511 0.205540 0.134545 0.152225 0.157326 -0.00000 -1.69213287e+00 2.44065667e+00 1.78847986e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3010 6.2035 4.5459 8.8118 -150.6361 -109.3600 -104.6703 21.7729 -3.4793 -3.5886 -29.0806 12.1954 16.8852 21.7729 -3.4793 -3.5886 -197.3800 52.4153 17.7531 -32.2541 110.1182 60.6969 -12.4641 7.7750 2.6677 -14.8088 -7792.3427 -999.8857 -590.6450 523.5724 95.0070 189.4684 -26.2271 -8.2906 -6.7471 -1496.7098 -1226.8722 -276.9414 -90.8367 39.8357 19.2737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1464.0899134 4.11E-9 6.821E-6 -19.1234167,5.474895,13.6485217,-17.6794681,-4.7301343,1.8868314 C01 [X(C10H9Cl1N4S1)] 1.4254507 2.8520701 -1.3610898 -0.000007610 -0.000000774 -0.000002256 0.000005608 0.000001748 -0.000002623 0.000023342 0.000002439 -0.000003822 0.000000452 0.000002081 0.000002441 0.000002223 -0.000002736 0.000013659 -0.000010606 -0.000004775 0.000004554 0.000001111 0.000008083 -0.000012174 -0.000006191 -0.000002310 -0.000004257 -0.000006947 -0.000005400 0.000007256 -0.000025544 -0.000011855 0.000011436 -0.000001174 -0.000001218 0.000008613 0.000011463 0.000000951 -0.000000773 -0.000006424 0.000000798 -0.000009042 -0.000013576 0.000000246 -0.000009492 0.000011454 0.000001565 -0.000000882 0.000015544 0.000005912 -0.000006767 0.000001085 -0.000000040 -0.000000068 -0.000000184 -0.000001778 0.000004090 0.000001248 0.000003806 0.000001373 -0.000000445 0.000000239 0.000000161 0.000001502 0.000000964 -0.000000299 0.000000117 0.000000424 -0.000002191 -0.000000297 -0.000000196 0.000000171 0.000001454 0.000000889 -0.000000166 0.000002394 0.000000936 0.000001060 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2092,.2489,.6969;-3.5399,.8258,.796;-1.3265,.3691,-.5078;-2.7085,-1.4961,-.4348;2.6434,-.3142,.8557;-4.7297,-2.7259,.3233;-1.3372,1.8211,-.3499;-.3717,-.2516,-1.4232;-2.2174,2.1068,.8629;-2.4717,-.2603,-.1311;1.0535,-.0958,-.9423;2.0725,.3573,-1.7818;1.4028,-.4199,.3699;3.3698,.4654,-1.2962;3.5835,.1146,.037;-3.7976,-2.1148,-.006;-1.7427,2.2936,-1.2551;-.3174,2.1796,-.1965;-.4846,.1866,-2.4228;-.6438,-1.3055,-1.4972;-1.6643,1.9911,1.7956;-2.6696,3.0962,.8238;1.8568,.6258,-2.8109;.6477,-.7749,1.065;4.1854,.8124,-1.9156; Gaussian 16 GINC-CIBELES2-338 VALENTIN Optimization Thiacloprid/ CONF4 gas EM64L-G16RevC.01 69 C1[X(C10H9ClN4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2092,.2489,.6969;-3.5399,.8258,.796;-1.3265,.3691,-.5078;-2.7085,-1.4961,-.4348;2.6434,-.3142,.8557;-4.7297,-2.7259,.3233;-1.3372,1.8211,-.3499;-.3717,-.2516,-1.4232;-2.2174,2.1068,.8629;-2.4717,-.2603,-.1311;1.0535,-.0958,-.9423;2.0725,.3573,-1.7818;1.4028,-.4199,.3699;3.3698,.4654,-1.2962;3.5835,.1146,.037;-3.7976,-2.1148,-.006;-1.7427,2.2936,-1.2551;-.3174,2.1796,-.1965;-.4846,.1866,-2.4228;-.6438,-1.3055,-1.4972;-1.6643,1.9911,1.7956;-2.6696,3.0962,.8238;1.8568,.6258,-2.8109;.6477,-.7749,1.065;4.1854,.8124,-1.9156; Optimization Thiacloprid/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G4/Thiacloprid/gaussian/gas/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 9 10 7 8 10 10 16 13 15 16 9 17 18 11 19 20 21 22 12 13 14 23 24 15 25 1.7596 1.8424 1.7833 1.4606 1.4611 1.36 1.2945 1.3239 1.3365 1.3183 1.1622 1.5255 1.0986 1.0918 1.5122 1.0973 1.091 1.0905 1.0886 1.3958 1.3961 1.3894 1.0852 1.0859 1.395 1.0814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 9 7 7 8 10 13 3 3 3 9 9 17 3 3 3 11 11 19 2 2 2 7 7 21 2 2 3 8 8 12 11 11 14 5 5 11 12 12 15 1 1 5 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 10 10 16 15 9 17 18 17 18 18 11 19 20 19 20 20 7 21 22 21 22 22 3 4 4 12 13 13 14 23 23 11 24 24 15 25 25 5 14 14 90.7055 119.6582 115.0846 121.8168 121.379 117.5104 106.0406 109.9488 109.5586 111.191 111.4489 108.626 111.8944 109.5042 106.8525 110.2123 110.8636 107.3572 104.7807 108.7414 109.417 111.5608 112.4169 109.7462 111.5044 126.4268 122.0688 122.0229 120.7166 117.2561 119.7814 120.366 119.8526 123.7497 116.0155 120.2334 117.2243 121.9402 120.8342 116.7915 118.7322 124.4761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 4 4 16 16 6 6 2 2 -1 -2 184.22 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4657 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 9 9 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 16 16 15 15 13 13 3 3 3 17 17 17 18 18 18 3 3 19 19 20 20 8 8 13 13 8 8 12 12 11 11 23 23 12 12 25 25 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 13 13 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 21 22 3 4 9 17 18 9 17 18 11 19 20 11 19 20 2 4 2 4 2 3 11 24 1 14 2 21 22 2 21 22 2 21 22 12 13 12 13 12 13 14 23 14 23 5 24 5 24 15 25 15 25 1 5 1 5 25.0196 -94.3779 145.7622 -8.2472 171.8087 -168.3427 71.36 -47.9498 32.1992 -88.0981 152.5921 67.0513 -55.4536 -171.429 -134.9108 102.5842 -13.3912 -12.8823 167.0647 -171.8531 8.0939 -3.3974 176.664 -0.3992 -179.9774 179.9135 0.0885 -35.0934 82.3938 -153.8288 84.3929 -158.1199 -34.3425 -154.2507 -36.7636 87.0138 -131.2048 49.5795 -9.1044 171.6799 109.616 -69.5996 -179.1121 0.9204 0.1294 -179.8381 179.543 -0.8956 0.2911 179.8524 -0.4036 -179.9879 179.564 -0.0202 -179.5146 0.3072 0.0745 179.8963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00153 0.00420 0.00525 0.01016 0.01403 0.01568 0.01904 0.02042 0.02401 0.02639 0.02906 0.03429 0.03518 0.04218 0.04313 0.04419 0.04544 0.05122 0.05322 0.05671 0.07568 0.08550 0.08621 0.08832 0.09743 0.10331 0.10544 0.11198 0.11949 0.13083 0.13154 0.14759 0.16094 0.16752 0.17327 0.18035 0.19012 0.19371 0.20576 0.21007 0.22243 0.22953 0.24020 0.24806 0.25185 0.28456 0.29024 0.30597 0.31032 0.31926 0.33030 0.33598 0.33719 0.34528 0.34740 0.35080 0.35419 0.36275 0.36357 0.42000 0.43435 0.43953 0.46446 0.50654 0.51828 0.55635 0.68044 1.16573 Angle between quadratic step and forces= 80.93 degrees. 1 2 0.00073734 0.00000026 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.32525 3.48169 3.36994 2.76016 2.76100 2.56995 2.44621 2.50177 2.52564 2.49123 2.19621 2.88278 2.07607 2.06315 2.85755 2.07353 2.06170 2.06078 2.05711 2.63776 2.63826 2.62563 2.05078 2.05210 2.63626 2.04350 1.58311 2.08843 2.00860 2.12610 2.11846 2.05094 1.85076 1.91897 1.91216 1.94065 1.94515 1.89588 1.95293 1.91121 1.86493 1.92357 1.93494 1.87374 1.82877 1.89789 1.90969 1.94710 1.96204 1.91543 1.94612 2.20656 2.13050 2.12970 2.10690 2.04651 2.09058 2.10078 2.09182 2.15984 2.02485 2.09847 2.04595 2.12826 2.10895 2.03840 2.07227 2.17252 3.21525 3.13227 0.43667 -1.64720 2.54403 -0.14394 2.99863 -2.93813 1.24547 -0.83688 0.56198 -1.53760 2.66324 1.17027 -0.96785 -2.99200 -2.35464 1.79043 -0.23372 -0.22484 2.91583 -2.99940 0.14126 -0.05930 3.08337 -0.00697 -3.14120 3.14008 0.00154 -0.61249 1.43804 -2.68482 1.47293 -2.75971 -0.59939 -2.69218 -0.64165 1.51868 -2.28996 0.86533 -0.15890 2.99638 1.91316 -1.21474 -3.12610 0.01606 0.00226 -3.13877 3.13362 -0.01563 0.00508 3.13902 -0.00704 -3.14138 3.13398 -0.00035 -3.13312 0.00536 0.00130 3.13978 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00004 0.00001 -0.00003 0.00006 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00006 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00004 -0.00001 0.00004 0.00004 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 0.00003 -0.00003 -0.00005 0.00004 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00006 -0.00007 -0.00008 -0.00005 -0.00004 -0.00023 -0.00028 -0.00029 -0.00020 -0.00025 -0.00026 0.00073 0.00079 0.00075 0.00069 0.00076 0.00072 0.00014 0.00014 0.00019 0.00019 0.00008 0.00008 -0.00000 0.00001 0.00000 0.00002 0.00014 0.00018 0.00014 0.00017 0.00021 0.00017 0.00019 0.00023 0.00019 -0.00099 -0.00091 -0.00106 -0.00098 -0.00104 -0.00096 0.00007 0.00009 -0.00000 0.00001 -0.00008 -0.00009 -0.00000 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 0.00001 -0.00003 0.00006 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00006 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00004 -0.00001 0.00004 0.00004 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 0.00003 -0.00003 -0.00005 0.00004 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00006 -0.00007 -0.00008 -0.00005 -0.00004 -0.00023 -0.00028 -0.00029 -0.00020 -0.00025 -0.00026 0.00073 0.00079 0.00075 0.00069 0.00076 0.00072 0.00014 0.00014 0.00019 0.00019 0.00008 0.00008 -0.00000 0.00001 0.00000 0.00002 0.00014 0.00018 0.00014 0.00017 0.00021 0.00017 0.00019 0.00023 0.00019 -0.00099 -0.00091 -0.00106 -0.00098 -0.00104 -0.00096 0.00007 0.00009 -0.00000 0.00001 -0.00008 -0.00009 -0.00000 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 3.32521 3.48165 3.36990 2.76016 2.76097 2.57001 2.44620 2.50175 2.52567 2.49123 2.19622 2.88281 2.07606 2.06315 2.85757 2.07353 2.06170 2.06078 2.05711 2.63778 2.63823 2.62560 2.05078 2.05209 2.63629 2.04351 1.58313 2.08837 2.00863 2.12612 2.11847 2.05092 1.85077 1.91897 1.91214 1.94068 1.94510 1.89590 1.95295 1.91116 1.86496 1.92353 1.93493 1.87378 1.82881 1.89791 1.90968 1.94709 1.96201 1.91543 1.94612 2.20659 2.13047 2.12965 2.10694 2.04651 2.09057 2.10078 2.09183 2.15985 2.02483 2.09848 2.04596 2.12828 2.10892 2.03839 2.07227 2.17252 3.21520 3.13227 0.43662 -1.64728 2.54396 -0.14399 2.99859 -2.93836 1.24519 -0.83717 0.56178 -1.53785 2.66297 1.17099 -0.96706 -2.99125 -2.35394 1.79119 -0.23300 -0.22470 2.91597 -2.99921 0.14145 -0.05922 3.08345 -0.00697 -3.14119 3.14008 0.00156 -0.61235 1.43822 -2.68468 1.47311 -2.75950 -0.59922 -2.69199 -0.64142 1.51887 -2.29095 0.86441 -0.15996 2.99540 1.91212 -1.21570 -3.12602 0.01615 0.00226 -3.13875 3.13354 -0.01572 0.00508 3.13900 -0.00703 -3.14135 3.13398 -0.00034 -3.13313 0.00534 0.00128 3.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002731 0.000737 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.790734e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 438 A 422 A 422 679 438 65 65 1209.0273908838 25 25 25 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 -0.0242333881 0.000000 8.768597 0.000000 6.646817 2.609154 0.000000 8.186320 2.756319 2.322612 0.000000 2.631632 6.287747 4.252739 5.630771 0.000000 10.381200 3.775385 4.674568 2.484361 7.775720 0.000000 6.813394 2.675030 1.460613 3.590535 4.675253 5.712938 0.000000 5.990946 4.015313 1.461060 2.826036 3.779971 5.306992 2.525874 0.000000 7.657170 1.842429 2.385770 3.860852 5.430262 5.473373 1.525499 3.767511 0.000000 7.742078 1.783298 1.359961 1.294477 5.209640 3.374077 2.380579 2.465621 2.579846 0.000000 4.480604 4.996996 2.463536 4.046128 2.410112 6.477955 3.121007 1.512151 4.336851 3.621000 0.000000 3.999321 6.193817 3.629894 5.301663 2.780906 7.759295 3.977313 2.544295 5.334584 4.873958 1.395844 0.000000 3.878483 5.115016 2.973519 4.325377 1.336509 6.551861 3.612191 2.528320 4.442147 3.909972 1.396106 2.383783 0.000000 2.720779 7.228459 4.762937 6.444802 2.401284 8.854838 4.988879 3.811691 6.210608 6.000537 2.409455 1.389426 2.725562 0.000000 1.759646 7.198877 4.946617 6.512026 1.318300 8.789697 5.222509 4.231995 6.188705 6.069046 2.721099 2.377001 2.269772 1.395050 0.000000 9.338242 3.058870 3.539493 1.323878 6.743223 1.162183 4.654391 4.149277 4.590634 2.283196 5.337208 6.612283 5.482519 7.726133 7.710528 0.000000 7.504643 3.096948 2.106008 3.995927 5.522118 6.050472 1.098607 2.895816 2.178464 2.883891 3.691283 4.310763 4.460710 5.429710 5.897936 5.021585 0.000000 5.921908 3.633470 2.095959 4.391503 4.011550 6.618322 1.091772 2.723685 2.176502 3.255469 2.759197 3.397942 3.168212 4.212303 4.419917 5.530807 1.779065 0.000000 6.492718 4.483739 2.099812 3.424842 4.558929 5.834750 2.774024 1.097266 4.181492 3.065936 2.153397 2.641719 3.424815 4.025325 4.754481 4.702459 2.717672 2.992737 0.000000 6.441080 4.264780 2.061366 2.329818 4.162287 4.693171 3.401877 1.091003 4.437291 2.509925 2.156848 3.197513 2.908423 4.391516 4.715982 3.581174 3.770900 3.734234 1.763108 0.000000 7.175405 2.423814 2.837325 4.269145 4.975279 5.814985 2.176941 4.130437 1.090517 3.071230 4.386038 5.424989 4.153596 6.101518 5.844002 4.965372 3.066596 2.412014 4.737324 4.769804 0.000000 8.378408 2.431675 3.318747 4.761830 6.313415 6.196084 2.186017 4.640745 1.088574 3.495271 5.212388 6.064488 5.399384 6.920205 6.972033 5.395882 2.413449 2.722793 4.876459 5.372672 1.782235 0.000000 4.866769 6.494158 3.937436 5.566921 3.866100 8.027362 4.205567 2.768008 5.682311 5.167405 2.158153 1.085225 3.378961 2.146936 3.369510 6.881152 4.261316 3.738588 2.413635 3.421816 5.956665 6.308879 0.000000 4.689372 4.491185 2.771255 3.746204 2.058798 5.768267 3.561079 2.739339 4.068639 3.380241 2.157566 3.378736 1.085923 3.810892 3.235186 4.764794 4.529076 3.354414 3.790929 2.917907 3.678312 5.103766 4.294916 0.000000 2.861947 8.187402 5.706092 7.419493 3.365618 9.849430 5.828222 4.705548 7.098655 6.975098 3.403131 2.165551 3.805946 1.081375 2.159164 8.714566 6.146007 5.010042 4.739003 5.289824 7.027184 7.727296 2.501814 4.890663 0.000000 C10H9ClN4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2165,-.0805,-.9248;3.4541,1.177,-.5659;1.2532,.323,.5452;2.7868,-1.3862,.1971;-2.6096,-.4062,-1.0775;4.922,-2.2993,-.6855;1.1474,1.7761,.649;.3299,-.5246,1.2961;2.0319,2.3432,-.457;2.4561,-.1378,.109;-1.0904,-.3947,.7935;-2.1649,-.1807,1.6583;-1.3775,-.5022,-.5685;-3.4537,-.0868,1.1477;-3.6029,-.2062,-.2342;3.9342,-1.8314,-.2906;1.4887,2.107,1.6394;.1057,2.0768,.5207;.3801,-.2669,2.3615;.6865,-1.5504,1.1922;1.5147,2.3557,-1.417;2.3993,3.3411,-.2241;-1.999,-.0868,2.7267;-.5778,-.6665,-1.2846;-4.3111,.0786,1.7855; 0.9860344 0.1785140 0.1695664 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= 422 RedAO= T EigKep= 2.42D-06 NBF= 422 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422 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= 433 433 433 433 433 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1464.08991340761 -1464.08991341 1 1.459922649766e+03 -5.865807528607e+03 1.732791807938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246333888 LenY= 4246141603 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7710 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4025409819. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 89253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.97D-14 1.28D-09 XBig12= 2.52D+02 5.44D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.97D-14 1.28D-09 XBig12= 6.71D+01 1.46D+00. 75 vectors produced by pass 2 Test12= 2.97D-14 1.28D-09 XBig12= 1.89D+00 1.19D-01. 75 vectors produced by pass 3 Test12= 2.97D-14 1.28D-09 XBig12= 1.13D-02 9.94D-03. 75 vectors produced by pass 4 Test12= 2.97D-14 1.28D-09 XBig12= 3.41D-05 5.28D-04. 74 vectors produced by pass 5 Test12= 2.97D-14 1.28D-09 XBig12= 6.95D-08 1.55D-05. 33 vectors produced by pass 6 Test12= 2.97D-14 1.28D-09 XBig12= 1.03D-10 6.82D-07. 3 vectors produced by pass 7 Test12= 2.97D-14 1.28D-09 XBig12= 1.32D-13 3.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 485 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.489 -25.121 149.811 -8.581 3.779 141.918 340.022 -45.745 234.990 -18.904 8.531 240.898 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22118.300S 2023-05-18T19:40:48.000 -101.56687 -88.89582 -14.39274 -14.34814 -14.34546 -14.29043 -10.32053 -10.29202 -10.26002 -10.25267 -10.24870 -10.24389 -10.22966 -10.22677 -10.22208 -10.22091 -9.48158 -7.98200 -7.24614 -7.23659 -7.23587 -5.94574 -5.94216 -5.93585 -1.03832 -0.99718 -0.96371 -0.88355 -0.87899 -0.86419 -0.84321 -0.79557 -0.77894 -0.73290 -0.67943 -0.67423 -0.64801 -0.63419 -0.57433 -0.55845 -0.54189 -0.52961 -0.50743 -0.49437 -0.48699 -0.47237 -0.45668 -0.45168 -0.44469 -0.43684 -0.43178 -0.43016 -0.40820 -0.37816 -0.37552 -0.35794 -0.35230 -0.34898 -0.33265 -0.32696 -0.30116 -0.28738 -0.28115 -0.27530 -0.25977 -0.07024 -0.05875 -0.04608 -0.03469 -0.02368 -0.00842 -0.00053 0.00137 0.00585 0.01352 0.02426 0.02633 0.02681 0.03642 0.04013 0.04471 0.05515 0.05741 0.06459 0.06744 0.06902 0.07318 0.07460 0.07842 0.08102 0.08365 0.09074 0.09265 0.09405 0.10343 0.10612 0.10956 0.11099 0.11406 0.11675 0.12706 0.12937 0.13356 0.13776 0.13999 0.14363 0.14570 0.14984 0.15156 0.15554 0.16162 0.16212 0.16737 0.17402 0.17650 0.17820 0.18383 0.18754 0.19291 0.19525 0.19555 0.20463 0.20807 0.21530 0.21837 0.22404 0.22776 0.22896 0.23128 0.23841 0.24114 0.24765 0.25065 0.25344 0.25600 0.26023 0.26428 0.26879 0.27338 0.28164 0.28691 0.28862 0.29729 0.29976 0.30511 0.30607 0.31352 0.31900 0.32269 0.32719 0.33153 0.33573 0.33921 0.34361 0.34920 0.35628 0.37699 0.38219 0.38683 0.41550 0.42374 0.43139 0.43485 0.45041 0.45782 0.46360 0.47134 0.47942 0.49584 0.51634 0.52281 0.53673 0.54388 0.55620 0.56013 0.57141 0.57173 0.58494 0.58802 0.59513 0.60561 0.60777 0.62439 0.63495 0.64377 0.65065 0.65567 0.66318 0.67060 0.67802 0.68500 0.68941 0.69291 0.70625 0.70869 0.72100 0.72417 0.74141 0.74870 0.75821 0.76462 0.78482 0.79974 0.80472 0.81239 0.82617 0.83149 0.83448 0.84651 0.84860 0.85734 0.86221 0.86698 0.87520 0.88796 0.89627 0.90885 0.91834 0.92437 0.92689 0.93134 0.94164 0.94239 0.95188 0.95847 0.96370 0.97071 0.97252 0.99321 1.00561 1.01856 1.02953 1.04253 1.05015 1.06568 1.08307 1.09709 1.10261 1.12735 1.13653 1.14691 1.16897 1.18549 1.18985 1.23702 1.25229 1.25936 1.27400 1.29510 1.31383 1.32999 1.34629 1.36202 1.37691 1.39974 1.41519 1.44464 1.45090 1.47140 1.48032 1.51099 1.51540 1.51889 1.52087 1.53113 1.54362 1.56043 1.57042 1.58357 1.59138 1.60468 1.61281 1.62760 1.63890 1.64271 1.66659 1.67243 1.67507 1.70980 1.71848 1.73431 1.74325 1.75615 1.76747 1.78623 1.79706 1.81997 1.83384 1.85413 1.87091 1.89108 1.89885 1.90812 1.92125 1.92738 1.95122 1.98084 1.99236 2.02093 2.04546 2.04837 2.07803 2.09098 2.09164 2.10064 2.11821 2.12238 2.13941 2.15278 2.18616 2.20400 2.21633 2.23736 2.24739 2.28083 2.31717 2.33481 2.35004 2.36902 2.37925 2.40352 2.42064 2.45020 2.46248 2.46824 2.49173 2.50192 2.52690 2.54249 2.55149 2.55746 2.57883 2.59411 2.61704 2.63389 2.66759 2.68259 2.69336 2.70890 2.72086 2.74544 2.75026 2.76747 2.79036 2.80204 2.81459 2.81886 2.82911 2.83185 2.86596 2.87390 2.88880 2.90273 2.91190 2.92698 2.93430 2.94800 2.98751 3.00757 3.02450 3.08631 3.10598 3.12549 3.15012 3.21049 3.22356 3.23049 3.25753 3.31366 3.38305 3.42299 3.45332 3.48156 3.55234 3.61030 3.62671 3.64395 3.70996 3.71631 3.82123 3.83799 3.92037 3.92819 3.93344 3.96924 4.03059 4.04314 4.04800 4.13086 4.26020 4.35061 4.38632 4.44804 4.66902 4.77619 4.85958 5.16412 5.19679 7.91045 9.77280 17.29101 17.43040 17.47551 23.61300 23.78041 23.79285 23.83757 23.84834 23.87592 23.95925 24.03493 24.10152 24.42309 25.81538 26.03111 26.55891 35.50139 35.63914 35.65297 35.92620 189.07441 215.76414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N N N N C C C C C C C C C C H H H H H H H H H 0.471647 0.028897 0.587691 -0.056489 0.097273 -0.336349 -0.358809 -0.983141 -0.414247 -0.359431 1.068343 -0.340556 -0.437200 -0.063525 -0.600343 0.062170 0.167976 0.191393 0.150090 0.249462 0.225511 0.205540 0.134545 0.152225 0.157326 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S N N N N C C C C C C C C C C 0.471647 0.028897 0.587691 -0.056489 0.097273 -0.336349 0.000561 -0.583589 0.016804 -0.359431 1.068343 -0.206011 -0.284975 0.093802 -0.600343 0.062170 -0.00000 -1.69213326e+00 2.44065635e+00 1.78847966e+00 2.48488949e+02 -2.51210858e+01 1.49810935e+02 -8.58071844e+00 3.77899031e+00 1.41918112e+02 -4.8810 -2.2715 -0.0031 -0.0029 -0.0025 1.1682 16.8896 19.7782 38.9691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8780 19.7737 38.9682 95.9660 104.2240 111.9078 139.6595 190.3269 204.1133 263.2893 290.7369 309.7208 371.7174 393.6695 421.3243 432.2290 467.8192 507.5498 548.8883 572.9658 612.0832 637.5553 644.6208 677.8796 689.2925 713.1163 757.0918 827.6254 852.2603 866.6936 932.3074 958.7308 987.6122 1002.7227 1010.5197 1040.6237 1044.4137 1080.7266 1124.3541 1167.8917 1187.9310 1212.0566 1225.1877 1233.6640 1263.6141 1283.5808 1318.9907 1325.7132 1345.0523 1381.4504 1419.6245 1449.7912 1488.6759 1489.0489 1494.6771 1518.7913 1600.0663 1627.7103 1650.3125 2302.2766 2991.3575 3007.1169 3070.7859 3086.6818 3097.6039 3138.2615 3158.1903 3164.9455 3211.5609 8.1166 4.8628 8.4772 8.6581 5.7292 7.3082 8.9197 2.7837 9.2450 3.5773 3.3950 5.1286 3.4503 10.0412 3.5137 9.9389 5.7947 3.4190 12.0943 4.5375 10.1655 6.5436 8.0793 8.1862 4.2549 4.9755 4.9634 2.3451 2.0665 1.8667 1.7192 1.5818 1.3774 3.2421 1.9382 2.9697 1.5436 9.4320 4.0341 1.4021 1.3956 1.7990 1.5889 2.0862 2.0696 4.1846 1.4321 1.4907 1.6695 1.6995 2.0221 2.1864 1.6395 1.1315 1.3650 1.1139 6.4653 5.4218 9.3913 12.6463 1.0704 1.0708 1.0646 1.0890 1.0923 1.1076 1.0911 1.0907 1.0947 0.0014 0.0011 0.0076 0.0470 0.0367 0.0539 0.1025 0.0594 0.2269 0.1461 0.1691 0.2899 0.2809 0.9169 0.3675 1.0940 0.7472 0.5189 2.1468 0.8777 2.2439 1.5671 1.9780 2.2164 1.1911 1.4907 1.6762 0.9464 0.8844 0.8261 0.8804 0.8566 0.7916 1.9206 1.1661 1.8947 0.9920 6.4906 3.0047 1.1268 1.1604 1.5571 1.4053 1.8707 1.9470 4.0621 1.4679 1.5436 1.7796 1.9109 2.4011 2.7076 2.1407 1.4782 1.7967 1.5139 9.7525 8.4634 15.0699 39.4938 5.6434 5.7053 5.9145 6.1134 6.1750 6.4273 6.4123 6.4373 6.6522 5.2580 0.4733 2.9742 2.8611 1.2200 1.0352 0.9018 0.7540 0.6884 9.1500 3.3443 2.4409 0.7395 9.0212 3.4552 26.6335 0.2704 3.9771 4.8864 6.1324 5.6415 18.3886 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1464.0899134 4.296E-9 6.833E-6 0.1819677 0.1963667 -1463.8935467 -1463.8926025 -1463.9530291 -19.1234124,5.4748943,13.6485181,-17.6794618,-4.7301383,1.8868326 C01 [X(C10H9Cl1N4S1)] 1.4254511 2.8520697 -1.3610897 -0.9681227 -0.0713609 -0.2680795 -0.0697813 -0.0732565 -0.0257645 -0.3881029 -0.0378286 -0.1657735 -0.1121494 0.2780302 0.1287443 0.1399797 -0.3380699 -0.1699899 0.1360924 -0.2477399 -0.1428254 -1.7059689 -0.575901 0.3712592 -0.1886506 -0.8477386 -0.0086647 0.2254239 -0.069331 -0.3931081 -1.1455831 -0.6215923 0.2347457 -1.0233741 -1.6294671 -0.0274155 0.1734664 -0.1659694 -0.324653 -0.8631126 -0.0705487 -0.1141177 -0.137438 -0.2471997 0.0304198 0.1128224 0.0838865 -0.39496 -0.6473126 -0.2713903 0.0344356 -0.2477407 -0.5673639 0.0358683 0.0743572 0.0822312 -0.3567738 0.1692853 -0.0502412 0.0752333 -0.0159663 0.5335953 -0.1118154 0.1787915 -0.0098564 0.2347666 0.7690353 -0.0578516 -0.1138797 -0.5131386 0.0692706 0.0364566 -0.2053808 -0.0036371 0.4475398 0.135271 0.1441368 0.0856802 0.1082389 0.2223657 0.0103514 0.0832216 -0.0025998 0.0340487 1.5755206 0.4430697 -0.4835282 0.9490847 1.9844968 0.2704465 -0.3921725 0.4852607 0.4521142 0.0505159 0.0212739 0.0232961 0.041574 -0.0506633 0.0546971 0.3046044 0.077825 -0.2648698 0.2251149 0.0523036 0.0414852 0.118851 -0.0531536 -0.0556432 -0.0961014 -0.068307 0.1640098 0.2408047 0.0194921 0.0716842 0.079942 0.0513649 -0.0685168 -0.1882084 -0.117174 0.2655989 -0.4170274 0.0008675 -0.1783453 0.0493238 -0.0545811 -0.0050267 -0.4308216 -0.0410478 -0.1776547 1.6652949 0.1661345 0.4390211 0.1289548 0.0819076 -0.0240648 0.6275555 -0.0072146 0.4201281 1.0592829 0.7461894 -0.2074392 0.6463881 0.6339084 -0.1406585 -0.2883521 -0.2521148 0.1980733 0.0291313 0.0750038 -0.062423 -0.0455736 -0.0935414 0.0328669 -0.0329623 0.0962139 -0.109916 -0.0714502 -0.0942379 -0.0004656 -0.0660281 0.0529951 0.0069952 -0.0066312 0.0289371 0.0377886 -0.0869581 0.0109889 0.026038 0.070057 0.045241 0.1034086 0.0752381 0.0490779 -0.1347296 0.020736 -0.0051905 -0.0394658 0.0958157 0.0324155 -0.0192663 -0.0100412 0.0112564 0.0828885 -0.0310581 -0.0860017 -0.0822887 -0.0365246 0.0140443 0.0104836 -0.0388958 0.0042283 -0.0201623 0.034047 0.0115253 0.004764 0.0225859 -0.0661697 -0.0227489 0.0000005 0.0133779 0.08179 0.0715505 0.0074416 -0.0677514 0.0021252 0.1044011 0.0417015 -0.0477508 0.0389182 -0.0376926 -0.006995 -0.0396972 0.040249 -0.0678624 0.0758779 0.0142668 0.0974831 0.0214232 0.0407494 0.0101476 -0.0324442 0.0411484 -0.0408425 0.1193209 0.0316127 0.0363642 0.0301841 0.0636228 243.2067831|33.8887991|155.905025|-6.4235081|-3.3529674|141.1061893 -0.000007611 -0.000000777 -0.000002249 0.000005613 0.000001771 -0.000002614 0.000023401 0.000002502 -0.000003824 0.000000421 0.000002058 0.000002451 0.000002212 -0.000002743 0.000013682 -0.000010583 -0.000004758 0.000004545 0.000001127 0.000008118 -0.000012139 -0.000006176 -0.000002331 -0.000004259 -0.000006950 -0.000005411 0.000007259 -0.000025621 -0.000011947 0.000011438 -0.000001181 -0.000001209 0.000008581 0.000011499 0.000000961 -0.000000763 -0.000006424 0.000000792 -0.000009035 -0.000013610 0.000000247 -0.000009526 0.000011492 0.000001577 -0.000000894 0.000015553 0.000005922 -0.000006771 0.000001079 -0.000000040 -0.000000085 -0.000000182 -0.000001781 0.000004088 0.000001242 0.000003813 0.000001362 -0.000000449 0.000000229 0.000000163 0.000001499 0.000000964 -0.000000307 0.000000117 0.000000420 -0.000002193 -0.000000299 -0.000000197 0.000000177 0.000001446 0.000000886 -0.000000159 0.000002384 0.000000932 0.000001070 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2092,.2489,.6969;-3.5399,.8258,.796;-1.3265,.3691,-.5078;-2.7085,-1.4961,-.4348;2.6434,-.3142,.8557;-4.7297,-2.7259,.3233;-1.3372,1.8211,-.3499;-.3717,-.2516,-1.4232;-2.2174,2.1068,.8629;-2.4717,-.2603,-.1311;1.0535,-.0958,-.9423;2.0725,.3573,-1.7818;1.4028,-.4199,.3699;3.3698,.4654,-1.2962;3.5835,.1146,.037;-3.7976,-2.1148,-.006;-1.7427,2.2936,-1.2551;-.3174,2.1796,-.1965;-.4846,.1866,-2.4228;-.6438,-1.3055,-1.4972;-1.6643,1.9911,1.7956;-2.6696,3.0962,.8238;1.8568,.6258,-2.8109;.6477,-.7749,1.065;4.1854,.8124,-1.9156; Gaussian 16 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C10H9ClN4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2092,.2489,.6969;-3.5399,.8258,.796;-1.3265,.3691,-.5078;-2.7085,-1.4961,-.4348;2.6434,-.3142,.8557;-4.7297,-2.7259,.3233;-1.3372,1.8211,-.3499;-.3717,-.2516,-1.4232;-2.2174,2.1068,.8629;-2.4717,-.2603,-.1311;1.0535,-.0958,-.9423;2.0725,.3573,-1.7818;1.4028,-.4199,.3699;3.3698,.4654,-1.2962;3.5835,.1146,.037;-3.7976,-2.1148,-.006;-1.7427,2.2936,-1.2551;-.3174,2.1796,-.1965;-.4846,.1866,-2.4228;-.6438,-1.3055,-1.4972;-1.6643,1.9911,1.7956;-2.6696,3.0962,.8238;1.8568,.6258,-2.8109;.6477,-.7749,1.065;4.1854,.8124,-1.9156; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiacloprid/gaussian/gas/CONF4/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Thiacloprid/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 438 A 422 A 422 679 438 65 65 1209.0273908838 25 25 25 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 -0.0242333881 0.000000 8.768597 0.000000 6.646817 2.609154 0.000000 8.186320 2.756319 2.322612 0.000000 2.631632 6.287747 4.252739 5.630771 0.000000 10.381200 3.775385 4.674568 2.484361 7.775720 0.000000 6.813394 2.675030 1.460613 3.590535 4.675253 5.712938 0.000000 5.990946 4.015313 1.461060 2.826036 3.779971 5.306992 2.525874 0.000000 7.657170 1.842429 2.385770 3.860852 5.430262 5.473373 1.525499 3.767511 0.000000 7.742078 1.783298 1.359961 1.294477 5.209640 3.374077 2.380579 2.465621 2.579846 0.000000 4.480604 4.996996 2.463536 4.046128 2.410112 6.477955 3.121007 1.512151 4.336851 3.621000 0.000000 3.999321 6.193817 3.629894 5.301663 2.780906 7.759295 3.977313 2.544295 5.334584 4.873958 1.395844 0.000000 3.878483 5.115016 2.973519 4.325377 1.336509 6.551861 3.612191 2.528320 4.442147 3.909972 1.396106 2.383783 0.000000 2.720779 7.228459 4.762937 6.444802 2.401284 8.854838 4.988879 3.811691 6.210608 6.000537 2.409455 1.389426 2.725562 0.000000 1.759646 7.198877 4.946617 6.512026 1.318300 8.789697 5.222509 4.231995 6.188705 6.069046 2.721099 2.377001 2.269772 1.395050 0.000000 9.338242 3.058870 3.539493 1.323878 6.743223 1.162183 4.654391 4.149277 4.590634 2.283196 5.337208 6.612283 5.482519 7.726133 7.710528 0.000000 7.504643 3.096948 2.106008 3.995927 5.522118 6.050472 1.098607 2.895816 2.178464 2.883891 3.691283 4.310763 4.460710 5.429710 5.897936 5.021585 0.000000 5.921908 3.633470 2.095959 4.391503 4.011550 6.618322 1.091772 2.723685 2.176502 3.255469 2.759197 3.397942 3.168212 4.212303 4.419917 5.530807 1.779065 0.000000 6.492718 4.483739 2.099812 3.424842 4.558929 5.834750 2.774024 1.097266 4.181492 3.065936 2.153397 2.641719 3.424815 4.025325 4.754481 4.702459 2.717672 2.992737 0.000000 6.441080 4.264780 2.061366 2.329818 4.162287 4.693171 3.401877 1.091003 4.437291 2.509925 2.156848 3.197513 2.908423 4.391516 4.715982 3.581174 3.770900 3.734234 1.763108 0.000000 7.175405 2.423814 2.837325 4.269145 4.975279 5.814985 2.176941 4.130437 1.090517 3.071230 4.386038 5.424989 4.153596 6.101518 5.844002 4.965372 3.066596 2.412014 4.737324 4.769804 0.000000 8.378408 2.431675 3.318747 4.761830 6.313415 6.196084 2.186017 4.640745 1.088574 3.495271 5.212388 6.064488 5.399384 6.920205 6.972033 5.395882 2.413449 2.722793 4.876459 5.372672 1.782235 0.000000 4.866769 6.494158 3.937436 5.566921 3.866100 8.027362 4.205567 2.768008 5.682311 5.167405 2.158153 1.085225 3.378961 2.146936 3.369510 6.881152 4.261316 3.738588 2.413635 3.421816 5.956665 6.308879 0.000000 4.689372 4.491185 2.771255 3.746204 2.058798 5.768267 3.561079 2.739339 4.068639 3.380241 2.157566 3.378736 1.085923 3.810892 3.235186 4.764794 4.529076 3.354414 3.790929 2.917907 3.678312 5.103766 4.294916 0.000000 2.861947 8.187402 5.706092 7.419493 3.365618 9.849430 5.828222 4.705548 7.098655 6.975098 3.403131 2.165551 3.805946 1.081375 2.159164 8.714566 6.146007 5.010042 4.739003 5.289824 7.027184 7.727296 2.501814 4.890663 0.000000 C10H9ClN4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2165,-.0805,-.9248;3.4541,1.177,-.5659;1.2532,.323,.5452;2.7868,-1.3862,.1971;-2.6096,-.4062,-1.0775;4.922,-2.2993,-.6855;1.1474,1.7761,.649;.3299,-.5246,1.2961;2.0319,2.3432,-.457;2.4561,-.1378,.109;-1.0904,-.3947,.7935;-2.1649,-.1807,1.6583;-1.3775,-.5022,-.5685;-3.4537,-.0868,1.1477;-3.6029,-.2062,-.2342;3.9342,-1.8314,-.2906;1.4887,2.107,1.6394;.1057,2.0768,.5207;.3801,-.2669,2.3615;.6865,-1.5504,1.1922;1.5147,2.3557,-1.417;2.3993,3.3411,-.2241;-1.999,-.0868,2.7267;-.5778,-.6665,-1.2846;-4.3111,.0786,1.7855; 0.9860344 0.1785140 0.1695664 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= 422 RedAO= T EigKep= 2.42D-06 NBF= 422 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422 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= 433 433 433 433 433 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1464.08991340759 -1464.08991340756 0.000000000026 -1464.08991341 2 1.459922650112e+03 -5.865807525473e+03 1.732791804457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246333888 LenY= 4246141603 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. PT436.100S 2023-05-18T19:41:06.000 -101.56687 -88.89582 -14.39274 -14.34814 -14.34546 -14.29043 -10.32053 -10.29202 -10.26002 -10.25267 -10.24870 -10.24389 -10.22966 -10.22677 -10.22208 -10.22091 -9.48158 -7.98200 -7.24614 -7.23659 -7.23587 -5.94574 -5.94216 -5.93585 -1.03832 -0.99718 -0.96371 -0.88355 -0.87899 -0.86419 -0.84321 -0.79557 -0.77894 -0.73290 -0.67943 -0.67423 -0.64801 -0.63419 -0.57433 -0.55845 -0.54189 -0.52961 -0.50743 -0.49437 -0.48699 -0.47237 -0.45668 -0.45168 -0.44469 -0.43684 -0.43178 -0.43016 -0.40820 -0.37816 -0.37552 -0.35794 -0.35230 -0.34898 -0.33265 -0.32696 -0.30116 -0.28738 -0.28115 -0.27530 -0.25977 -0.07024 -0.05875 -0.04608 -0.03469 -0.02368 -0.00842 -0.00053 0.00137 0.00585 0.01352 0.02426 0.02633 0.02681 0.03642 0.04013 0.04471 0.05515 0.05741 0.06459 0.06744 0.06902 0.07318 0.07460 0.07842 0.08102 0.08365 0.09074 0.09265 0.09405 0.10343 0.10612 0.10956 0.11099 0.11406 0.11675 0.12706 0.12937 0.13356 0.13776 0.13999 0.14363 0.14570 0.14984 0.15156 0.15554 0.16162 0.16212 0.16737 0.17402 0.17650 0.17820 0.18383 0.18754 0.19291 0.19525 0.19555 0.20463 0.20807 0.21530 0.21837 0.22404 0.22776 0.22896 0.23128 0.23841 0.24114 0.24765 0.25065 0.25344 0.25600 0.26023 0.26428 0.26879 0.27338 0.28164 0.28691 0.28862 0.29729 0.29976 0.30511 0.30607 0.31352 0.31900 0.32269 0.32719 0.33153 0.33573 0.33921 0.34361 0.34920 0.35628 0.37699 0.38219 0.38683 0.41550 0.42374 0.43139 0.43485 0.45041 0.45782 0.46360 0.47134 0.47942 0.49584 0.51634 0.52281 0.53673 0.54388 0.55620 0.56013 0.57141 0.57173 0.58494 0.58802 0.59513 0.60561 0.60777 0.62439 0.63495 0.64377 0.65065 0.65567 0.66318 0.67060 0.67802 0.68500 0.68941 0.69291 0.70625 0.70869 0.72100 0.72417 0.74141 0.74870 0.75821 0.76462 0.78482 0.79974 0.80472 0.81239 0.82617 0.83149 0.83448 0.84651 0.84860 0.85734 0.86221 0.86698 0.87520 0.88796 0.89627 0.90885 0.91834 0.92437 0.92689 0.93134 0.94164 0.94239 0.95188 0.95847 0.96370 0.97071 0.97252 0.99321 1.00561 1.01856 1.02953 1.04253 1.05015 1.06568 1.08307 1.09709 1.10261 1.12735 1.13653 1.14691 1.16897 1.18549 1.18985 1.23702 1.25229 1.25936 1.27400 1.29510 1.31383 1.32999 1.34629 1.36202 1.37691 1.39974 1.41519 1.44464 1.45090 1.47140 1.48032 1.51099 1.51540 1.51889 1.52087 1.53113 1.54362 1.56043 1.57042 1.58357 1.59138 1.60468 1.61281 1.62760 1.63890 1.64271 1.66659 1.67243 1.67507 1.70980 1.71848 1.73431 1.74325 1.75615 1.76747 1.78623 1.79706 1.81997 1.83384 1.85413 1.87091 1.89108 1.89885 1.90812 1.92125 1.92738 1.95122 1.98084 1.99236 2.02093 2.04546 2.04837 2.07803 2.09098 2.09164 2.10064 2.11821 2.12238 2.13941 2.15278 2.18616 2.20400 2.21633 2.23736 2.24739 2.28083 2.31717 2.33481 2.35004 2.36902 2.37925 2.40352 2.42064 2.45020 2.46248 2.46824 2.49173 2.50192 2.52690 2.54249 2.55149 2.55746 2.57883 2.59411 2.61704 2.63389 2.66759 2.68259 2.69336 2.70890 2.72086 2.74544 2.75026 2.76747 2.79036 2.80204 2.81459 2.81886 2.82911 2.83185 2.86596 2.87390 2.88880 2.90273 2.91190 2.92698 2.93430 2.94800 2.98751 3.00757 3.02450 3.08631 3.10598 3.12549 3.15012 3.21049 3.22356 3.23049 3.25753 3.31366 3.38305 3.42299 3.45332 3.48156 3.55234 3.61030 3.62671 3.64395 3.70996 3.71631 3.82123 3.83799 3.92037 3.92819 3.93344 3.96924 4.03059 4.04314 4.04800 4.13086 4.26020 4.35061 4.38632 4.44804 4.66902 4.77619 4.85958 5.16412 5.19679 7.91045 9.77280 17.29101 17.43040 17.47551 23.61300 23.78041 23.79285 23.83757 23.84834 23.87592 23.95925 24.03493 24.10152 24.42309 25.81538 26.03111 26.55891 35.50139 35.63914 35.65297 35.92620 189.07441 215.76414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N N N N C C C C C C C C C C H H H H H H H H H 0.471647 0.028897 0.587691 -0.056489 0.097273 -0.336349 -0.358809 -0.983141 -0.414247 -0.359431 1.068343 -0.340556 -0.437200 -0.063525 -0.600343 0.062170 0.167976 0.191393 0.150090 0.249462 0.225511 0.205540 0.134545 0.152225 0.157326 -0.00000 -4.3010 6.2035 4.5459 8.8118 -150.6361 -109.3600 -104.6703 21.7729 -3.4793 -3.5886 -29.0806 12.1954 16.8852 21.7729 -3.4793 -3.5886 -197.3800 52.4153 17.7531 -32.2541 110.1182 60.6969 -12.4641 7.7750 2.6677 -14.8088 -7792.3426 -999.8857 -590.6450 523.5724 95.0071 189.4684 -26.2271 -8.2906 -6.7471 -1496.7098 -1226.8722 -276.9414 -90.8367 39.8357 19.2737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 VALENTIN 2023-05-18T00:00:00.000 0 Wavefunction Thiacloprid/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1464.0899134 RMSD=5.490e-09 Dipole=1.4254508,2.8520699,-1.3610899 Quadrupole=-19.1234154,5.4748947,13.6485207,-17.6794662,-4.7301356,1.8868319 PG=C01 [X(C10H9Cl1N4S1)] 0 5.2091570692 0.2489095823 0.6969167942 0 -3.5398824366 0.8257756307 0.7960266652 0 -1.3264693686 0.3691015098 -0.5077892278 0 -2.7085386432 -1.4961285375 -0.4347964881 0 2.6433803532 -0.3141626926 0.8557462913 0 -4.729664316 -2.7259135523 0.3233132486 0 -1.3371869194 1.8211187643 -0.3499261743 0 -0.371721871 -0.2515808427 -1.4231618004 0 -2.2173501787 2.1067856801 0.8628619457 0 -2.4716582493 -0.2602837298 -0.1310781607 0 1.0534575622 -0.0957933655 -0.9423363553 0 2.0724804938 0.3572568934 -1.7818106573 0 1.4027968546 -0.4199142637 0.3699213242 0 3.3697773675 0.4653905666 -1.2961849621 0 3.5834627319 0.114639863 0.0370355313 0 -3.7975917751 -2.1148035185 -0.0060117843 0 -1.7427371797 2.293573102 -1.2550519508 0 -0.3174351362 2.1796193248 -0.1964679779 0 -0.4846115936 0.1866138555 -2.4227785022 0 -0.6438141028 -1.3055150229 -1.4971676015 0 -1.6642880908 1.9910715776 1.7955786923 0 -2.6695824835 3.0962055203 0.8237636217 0 1.8567793159 0.6257767419 -2.8109285941 0 0.6477405104 -0.7749207335 1.064967965 0 4.1854324402 0.812393406 -1.915594437 Gaussian 16 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C10H9ClN4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2092,.2489,.6969;-3.5399,.8258,.796;-1.3265,.3691,-.5078;-2.7085,-1.4961,-.4348;2.6434,-.3142,.8557;-4.7297,-2.7259,.3233;-1.3372,1.8211,-.3499;-.3717,-.2516,-1.4232;-2.2174,2.1068,.8629;-2.4717,-.2603,-.1311;1.0535,-.0958,-.9423;2.0725,.3573,-1.7818;1.4028,-.4199,.3699;3.3698,.4654,-1.2962;3.5835,.1146,.037;-3.7976,-2.1148,-.006;-1.7427,2.2936,-1.2551;-.3174,2.1796,-.1965;-.4846,.1866,-2.4228;-.6438,-1.3055,-1.4972;-1.6643,1.9911,1.7956;-2.6696,3.0962,.8238;1.8568,.6258,-2.8109;.6477,-.7749,1.065;4.1854,.8124,-1.9156; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiacloprid/gaussian/gas/CONF4/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Thiacloprid/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 438 A 422 A 422 679 438 65 65 1209.0273908838 25 25 25 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 -0.0242333881 0.000000 8.768597 0.000000 6.646817 2.609154 0.000000 8.186320 2.756319 2.322612 0.000000 2.631632 6.287747 4.252739 5.630771 0.000000 10.381200 3.775385 4.674568 2.484361 7.775720 0.000000 6.813394 2.675030 1.460613 3.590535 4.675253 5.712938 0.000000 5.990946 4.015313 1.461060 2.826036 3.779971 5.306992 2.525874 0.000000 7.657170 1.842429 2.385770 3.860852 5.430262 5.473373 1.525499 3.767511 0.000000 7.742078 1.783298 1.359961 1.294477 5.209640 3.374077 2.380579 2.465621 2.579846 0.000000 4.480604 4.996996 2.463536 4.046128 2.410112 6.477955 3.121007 1.512151 4.336851 3.621000 0.000000 3.999321 6.193817 3.629894 5.301663 2.780906 7.759295 3.977313 2.544295 5.334584 4.873958 1.395844 0.000000 3.878483 5.115016 2.973519 4.325377 1.336509 6.551861 3.612191 2.528320 4.442147 3.909972 1.396106 2.383783 0.000000 2.720779 7.228459 4.762937 6.444802 2.401284 8.854838 4.988879 3.811691 6.210608 6.000537 2.409455 1.389426 2.725562 0.000000 1.759646 7.198877 4.946617 6.512026 1.318300 8.789697 5.222509 4.231995 6.188705 6.069046 2.721099 2.377001 2.269772 1.395050 0.000000 9.338242 3.058870 3.539493 1.323878 6.743223 1.162183 4.654391 4.149277 4.590634 2.283196 5.337208 6.612283 5.482519 7.726133 7.710528 0.000000 7.504643 3.096948 2.106008 3.995927 5.522118 6.050472 1.098607 2.895816 2.178464 2.883891 3.691283 4.310763 4.460710 5.429710 5.897936 5.021585 0.000000 5.921908 3.633470 2.095959 4.391503 4.011550 6.618322 1.091772 2.723685 2.176502 3.255469 2.759197 3.397942 3.168212 4.212303 4.419917 5.530807 1.779065 0.000000 6.492718 4.483739 2.099812 3.424842 4.558929 5.834750 2.774024 1.097266 4.181492 3.065936 2.153397 2.641719 3.424815 4.025325 4.754481 4.702459 2.717672 2.992737 0.000000 6.441080 4.264780 2.061366 2.329818 4.162287 4.693171 3.401877 1.091003 4.437291 2.509925 2.156848 3.197513 2.908423 4.391516 4.715982 3.581174 3.770900 3.734234 1.763108 0.000000 7.175405 2.423814 2.837325 4.269145 4.975279 5.814985 2.176941 4.130437 1.090517 3.071230 4.386038 5.424989 4.153596 6.101518 5.844002 4.965372 3.066596 2.412014 4.737324 4.769804 0.000000 8.378408 2.431675 3.318747 4.761830 6.313415 6.196084 2.186017 4.640745 1.088574 3.495271 5.212388 6.064488 5.399384 6.920205 6.972033 5.395882 2.413449 2.722793 4.876459 5.372672 1.782235 0.000000 4.866769 6.494158 3.937436 5.566921 3.866100 8.027362 4.205567 2.768008 5.682311 5.167405 2.158153 1.085225 3.378961 2.146936 3.369510 6.881152 4.261316 3.738588 2.413635 3.421816 5.956665 6.308879 0.000000 4.689372 4.491185 2.771255 3.746204 2.058798 5.768267 3.561079 2.739339 4.068639 3.380241 2.157566 3.378736 1.085923 3.810892 3.235186 4.764794 4.529076 3.354414 3.790929 2.917907 3.678312 5.103766 4.294916 0.000000 2.861947 8.187402 5.706092 7.419493 3.365618 9.849430 5.828222 4.705548 7.098655 6.975098 3.403131 2.165551 3.805946 1.081375 2.159164 8.714566 6.146007 5.010042 4.739003 5.289824 7.027184 7.727296 2.501814 4.890663 0.000000 C10H9ClN4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2165,-.0805,-.9248;3.4541,1.177,-.5659;1.2532,.323,.5452;2.7868,-1.3862,.1971;-2.6096,-.4062,-1.0775;4.922,-2.2993,-.6855;1.1474,1.7761,.649;.3299,-.5246,1.2961;2.0319,2.3432,-.457;2.4561,-.1378,.109;-1.0904,-.3947,.7935;-2.1649,-.1807,1.6583;-1.3775,-.5022,-.5685;-3.4537,-.0868,1.1477;-3.6029,-.2062,-.2342;3.9342,-1.8314,-.2906;1.4887,2.107,1.6394;.1057,2.0768,.5207;.3801,-.2669,2.3615;.6865,-1.5504,1.1922;1.5147,2.3557,-1.417;2.3993,3.3411,-.2241;-1.999,-.0868,2.7267;-.5778,-.6665,-1.2846;-4.3111,.0786,1.7855; 0.9860344 0.1785140 0.1695664 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= 422 RedAO= T EigKep= 2.42D-06 NBF= 422 NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422 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= 433 433 433 433 433 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1464.08991340759 -1464.08991340758 0.000000000004 -1464.08991341 2 1.459922650112e+03 -5.865807525473e+03 1.732791804458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246333888 LenY= 4246141603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5723 271.16 0.0336 0.000 61 66 -0.11107 64 66 0.12691 65 66 0.67616 -1463.92188385 2 Singlet-A 4.8594 255.14 0.0194 0.000 61 67 -0.11710 63 67 0.11519 65 67 0.67468 3 Singlet-A 4.9379 251.09 0.0121 0.000 61 66 -0.41955 63 66 0.12862 64 66 0.49619 65 66 -0.18894 4 Singlet-A 4.9830 248.81 0.0283 0.000 60 67 0.13974 61 66 0.37592 62 66 0.14486 62 68 -0.14197 63 66 -0.33772 63 68 -0.15686 64 66 0.34691 64 68 0.15183 5 Singlet-A 5.0781 244.16 0.0058 0.000 60 67 0.11070 61 66 0.19381 62 66 0.27614 62 68 0.22913 63 66 0.12556 63 68 0.34710 64 66 0.17903 64 68 -0.30063 65 69 -0.18523 6 Singlet-A 5.1635 240.12 0.0067 0.000 62 66 0.10769 63 68 0.12970 63 69 -0.10695 64 69 -0.22288 65 68 -0.19131 65 69 0.56753 65 70 -0.11316 7 Singlet-A 5.2174 237.63 0.0044 0.000 61 66 0.31254 61 67 0.19965 62 66 -0.25552 63 66 0.46508 64 66 0.15172 64 68 0.13414 8 Singlet-A 5.2297 237.08 0.0014 0.000 61 66 -0.14760 61 67 0.51400 63 66 -0.13415 63 67 -0.22982 64 67 -0.29444 65 67 0.17369 9 Singlet-A 5.3273 232.74 0.1404 0.000 62 69 -0.13018 64 68 -0.19223 64 69 0.17063 65 68 0.53396 65 69 0.23958 10 Singlet-A 5.3691 230.92 0.0361 0.000 62 66 0.51274 62 68 -0.12221 63 66 0.30697 63 68 -0.15791 64 66 -0.16829 64 68 0.19920 65 68 0.12792 PT13799S 2023-05-18T19:50:42.000 -101.56687 -88.89582 -14.39274 -14.34814 -14.34546 -14.29043 -10.32053 -10.29202 -10.26002 -10.25267 -10.24870 -10.24389 -10.22966 -10.22677 -10.22208 -10.22091 -9.48158 -7.98200 -7.24614 -7.23659 -7.23587 -5.94574 -5.94216 -5.93585 -1.03832 -0.99718 -0.96371 -0.88355 -0.87899 -0.86419 -0.84321 -0.79557 -0.77894 -0.73290 -0.67943 -0.67423 -0.64801 -0.63419 -0.57433 -0.55845 -0.54189 -0.52961 -0.50743 -0.49437 -0.48699 -0.47237 -0.45668 -0.45168 -0.44469 -0.43684 -0.43178 -0.43016 -0.40820 -0.37816 -0.37552 -0.35794 -0.35230 -0.34898 -0.33265 -0.32696 -0.30116 -0.28738 -0.28115 -0.27530 -0.25977 -0.07024 -0.05875 -0.04608 -0.03469 -0.02368 -0.00842 -0.00053 0.00137 0.00585 0.01352 0.02426 0.02633 0.02681 0.03642 0.04013 0.04471 0.05515 0.05741 0.06459 0.06744 0.06902 0.07318 0.07460 0.07842 0.08102 0.08365 0.09074 0.09265 0.09405 0.10343 0.10612 0.10956 0.11099 0.11406 0.11675 0.12706 0.12937 0.13356 0.13776 0.13999 0.14363 0.14570 0.14984 0.15156 0.15554 0.16162 0.16212 0.16737 0.17402 0.17650 0.17820 0.18383 0.18754 0.19291 0.19525 0.19555 0.20463 0.20807 0.21530 0.21837 0.22404 0.22776 0.22896 0.23128 0.23841 0.24114 0.24765 0.25065 0.25344 0.25600 0.26023 0.26428 0.26879 0.27338 0.28164 0.28691 0.28862 0.29729 0.29976 0.30511 0.30607 0.31352 0.31900 0.32269 0.32719 0.33153 0.33573 0.33921 0.34361 0.34920 0.35628 0.37699 0.38219 0.38683 0.41550 0.42374 0.43139 0.43485 0.45041 0.45782 0.46360 0.47134 0.47942 0.49584 0.51634 0.52281 0.53673 0.54388 0.55620 0.56013 0.57141 0.57173 0.58494 0.58802 0.59513 0.60561 0.60777 0.62439 0.63495 0.64377 0.65065 0.65567 0.66318 0.67060 0.67802 0.68500 0.68941 0.69291 0.70625 0.70869 0.72100 0.72417 0.74141 0.74870 0.75821 0.76462 0.78482 0.79974 0.80472 0.81239 0.82617 0.83149 0.83448 0.84651 0.84860 0.85734 0.86221 0.86698 0.87520 0.88796 0.89627 0.90885 0.91834 0.92437 0.92689 0.93134 0.94164 0.94239 0.95188 0.95847 0.96370 0.97071 0.97252 0.99321 1.00561 1.01856 1.02953 1.04253 1.05015 1.06568 1.08307 1.09709 1.10261 1.12735 1.13653 1.14691 1.16897 1.18549 1.18985 1.23702 1.25229 1.25936 1.27400 1.29510 1.31383 1.32999 1.34629 1.36202 1.37691 1.39974 1.41519 1.44464 1.45090 1.47140 1.48032 1.51099 1.51540 1.51889 1.52087 1.53113 1.54362 1.56043 1.57042 1.58357 1.59138 1.60468 1.61281 1.62760 1.63890 1.64271 1.66659 1.67243 1.67507 1.70980 1.71848 1.73431 1.74325 1.75615 1.76747 1.78623 1.79706 1.81997 1.83384 1.85413 1.87091 1.89108 1.89885 1.90812 1.92125 1.92738 1.95122 1.98084 1.99236 2.02093 2.04546 2.04837 2.07803 2.09098 2.09164 2.10064 2.11821 2.12238 2.13941 2.15278 2.18616 2.20400 2.21633 2.23736 2.24739 2.28083 2.31717 2.33481 2.35004 2.36902 2.37925 2.40352 2.42064 2.45020 2.46248 2.46824 2.49173 2.50192 2.52690 2.54249 2.55149 2.55746 2.57883 2.59411 2.61704 2.63389 2.66759 2.68259 2.69336 2.70890 2.72086 2.74544 2.75026 2.76747 2.79036 2.80204 2.81459 2.81886 2.82911 2.83185 2.86596 2.87390 2.88880 2.90273 2.91190 2.92698 2.93430 2.94800 2.98751 3.00757 3.02450 3.08631 3.10598 3.12549 3.15012 3.21049 3.22356 3.23049 3.25753 3.31366 3.38305 3.42299 3.45332 3.48156 3.55234 3.61030 3.62671 3.64395 3.70996 3.71631 3.82123 3.83799 3.92037 3.92819 3.93344 3.96924 4.03059 4.04314 4.04800 4.13086 4.26020 4.35061 4.38632 4.44804 4.66902 4.77619 4.85958 5.16412 5.19679 7.91045 9.77280 17.29101 17.43040 17.47551 23.61300 23.78041 23.79285 23.83757 23.84834 23.87592 23.95925 24.03493 24.10152 24.42309 25.81538 26.03111 26.55891 35.50139 35.63914 35.65297 35.92620 189.07441 215.76414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N N N N C C C C C C C C C C H H H H H H H H H 0.471647 0.028897 0.587691 -0.056489 0.097273 -0.336349 -0.358809 -0.983141 -0.414247 -0.359431 1.068343 -0.340556 -0.437200 -0.063525 -0.600343 0.062170 0.167976 0.191393 0.150090 0.249462 0.225511 0.205540 0.134545 0.152225 0.157326 -0.00000 -4.3010 6.2035 4.5459 8.8118 -150.6361 -109.3600 -104.6703 21.7729 -3.4793 -3.5886 -29.0806 12.1954 16.8852 21.7729 -3.4793 -3.5886 -197.3800 52.4153 17.7531 -32.2541 110.1182 60.6969 -12.4641 7.7750 2.6677 -14.8088 -7792.3426 -999.8857 -590.6450 523.5724 95.0071 189.4684 -26.2271 -8.2906 -6.7471 -1496.7098 -1226.8722 -276.9414 -90.8367 39.8357 19.2737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 VALENTIN 2023-05-18T00:00:00.000 0 Electronic spectrum Thiacloprid/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1464.0899134 RMSD=5.497e-09 PG=C01 [X(C10H9Cl1N4S1)] 0 5.2091570692 0.2489095823 0.6969167942 0 -3.5398824366 0.8257756307 0.7960266652 0 -1.3264693686 0.3691015098 -0.5077892278 0 -2.7085386432 -1.4961285375 -0.4347964881 0 2.6433803532 -0.3141626926 0.8557462913 0 -4.729664316 -2.7259135523 0.3233132486 0 -1.3371869194 1.8211187643 -0.3499261743 0 -0.371721871 -0.2515808427 -1.4231618004 0 -2.2173501787 2.1067856801 0.8628619457 0 -2.4716582493 -0.2602837298 -0.1310781607 0 1.0534575622 -0.0957933655 -0.9423363553 0 2.0724804938 0.3572568934 -1.7818106573 0 1.4027968546 -0.4199142637 0.3699213242 0 3.3697773675 0.4653905666 -1.2961849621 0 3.5834627319 0.114639863 0.0370355313 0 -3.7975917751 -2.1148035185 -0.0060117843 0 -1.7427371797 2.293573102 -1.2550519508 0 -0.3174351362 2.1796193248 -0.1964679779 0 -0.4846115936 0.1866138555 -2.4227785022 0 -0.6438141028 -1.3055150229 -1.4971676015 0 -1.6642880908 1.9910715776 1.7955786923 0 -2.6695824835 3.0962055203 0.8237636217 0 1.8567793159 0.6257767419 -2.8109285941 0 0.6477405104 -0.7749207335 1.064967965 0 4.1854324402 0.812393406 -1.915594437 Gaussian 16 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C10H9ClN4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2092,.2489,.6969;-3.5399,.8258,.796;-1.3265,.3691,-.5078;-2.7085,-1.4961,-.4348;2.6434,-.3142,.8557;-4.7297,-2.7259,.3233;-1.3372,1.8211,-.3499;-.3717,-.2516,-1.4232;-2.2174,2.1068,.8629;-2.4717,-.2603,-.1311;1.0535,-.0958,-.9423;2.0725,.3573,-1.7818;1.4028,-.4199,.3699;3.3698,.4654,-1.2962;3.5835,.1146,.037;-3.7976,-2.1148,-.006;-1.7427,2.2936,-1.2551;-.3174,2.1796,-.1965;-.4846,.1866,-2.4228;-.6438,-1.3055,-1.4972;-1.6643,1.9911,1.7956;-2.6696,3.0962,.8238;1.8568,.6258,-2.8109;.6477,-.7749,1.065;4.1854,.8124,-1.9156; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiacloprid/gaussian/gas/CONF4/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Thiacloprid/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 817 A 721 A 721 1058 817 65 65 1209.0273908838 25 25 25 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 -0.0242333881 0.000000 8.768597 0.000000 6.646817 2.609154 0.000000 8.186320 2.756319 2.322612 0.000000 2.631632 6.287747 4.252739 5.630771 0.000000 10.381200 3.775385 4.674568 2.484361 7.775720 0.000000 6.813394 2.675030 1.460613 3.590535 4.675253 5.712938 0.000000 5.990946 4.015313 1.461060 2.826036 3.779971 5.306992 2.525874 0.000000 7.657170 1.842429 2.385770 3.860852 5.430262 5.473373 1.525499 3.767511 0.000000 7.742078 1.783298 1.359961 1.294477 5.209640 3.374077 2.380579 2.465621 2.579846 0.000000 4.480604 4.996996 2.463536 4.046128 2.410112 6.477955 3.121007 1.512151 4.336851 3.621000 0.000000 3.999321 6.193817 3.629894 5.301663 2.780906 7.759295 3.977313 2.544295 5.334584 4.873958 1.395844 0.000000 3.878483 5.115016 2.973519 4.325377 1.336509 6.551861 3.612191 2.528320 4.442147 3.909972 1.396106 2.383783 0.000000 2.720779 7.228459 4.762937 6.444802 2.401284 8.854838 4.988879 3.811691 6.210608 6.000537 2.409455 1.389426 2.725562 0.000000 1.759646 7.198877 4.946617 6.512026 1.318300 8.789697 5.222509 4.231995 6.188705 6.069046 2.721099 2.377001 2.269772 1.395050 0.000000 9.338242 3.058870 3.539493 1.323878 6.743223 1.162183 4.654391 4.149277 4.590634 2.283196 5.337208 6.612283 5.482519 7.726133 7.710528 0.000000 7.504643 3.096948 2.106008 3.995927 5.522118 6.050472 1.098607 2.895816 2.178464 2.883891 3.691283 4.310763 4.460710 5.429710 5.897936 5.021585 0.000000 5.921908 3.633470 2.095959 4.391503 4.011550 6.618322 1.091772 2.723685 2.176502 3.255469 2.759197 3.397942 3.168212 4.212303 4.419917 5.530807 1.779065 0.000000 6.492718 4.483739 2.099812 3.424842 4.558929 5.834750 2.774024 1.097266 4.181492 3.065936 2.153397 2.641719 3.424815 4.025325 4.754481 4.702459 2.717672 2.992737 0.000000 6.441080 4.264780 2.061366 2.329818 4.162287 4.693171 3.401877 1.091003 4.437291 2.509925 2.156848 3.197513 2.908423 4.391516 4.715982 3.581174 3.770900 3.734234 1.763108 0.000000 7.175405 2.423814 2.837325 4.269145 4.975279 5.814985 2.176941 4.130437 1.090517 3.071230 4.386038 5.424989 4.153596 6.101518 5.844002 4.965372 3.066596 2.412014 4.737324 4.769804 0.000000 8.378408 2.431675 3.318747 4.761830 6.313415 6.196084 2.186017 4.640745 1.088574 3.495271 5.212388 6.064488 5.399384 6.920205 6.972033 5.395882 2.413449 2.722793 4.876459 5.372672 1.782235 0.000000 4.866769 6.494158 3.937436 5.566921 3.866100 8.027362 4.205567 2.768008 5.682311 5.167405 2.158153 1.085225 3.378961 2.146936 3.369510 6.881152 4.261316 3.738588 2.413635 3.421816 5.956665 6.308879 0.000000 4.689372 4.491185 2.771255 3.746204 2.058798 5.768267 3.561079 2.739339 4.068639 3.380241 2.157566 3.378736 1.085923 3.810892 3.235186 4.764794 4.529076 3.354414 3.790929 2.917907 3.678312 5.103766 4.294916 0.000000 2.861947 8.187402 5.706092 7.419493 3.365618 9.849430 5.828222 4.705548 7.098655 6.975098 3.403131 2.165551 3.805946 1.081375 2.159164 8.714566 6.146007 5.010042 4.739003 5.289824 7.027184 7.727296 2.501814 4.890663 0.000000 C10H9ClN4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.65179999999987 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;3;4;5;6;2;17;18;19;20;21;22;23;24;25/rA:25nCl0S0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2165,-.0805,-.9248;3.4541,1.177,-.5659;1.2532,.323,.5452;2.7868,-1.3862,.1971;-2.6096,-.4062,-1.0775;4.922,-2.2993,-.6855;1.1474,1.7761,.649;.3299,-.5246,1.2961;2.0319,2.3432,-.457;2.4561,-.1378,.109;-1.0904,-.3947,.7935;-2.1649,-.1807,1.6583;-1.3775,-.5022,-.5685;-3.4537,-.0868,1.1477;-3.6029,-.2062,-.2342;3.9342,-1.8314,-.2906;1.4887,2.107,1.6394;.1057,2.0768,.5207;.3801,-.2669,2.3615;.6865,-1.5504,1.1922;1.5147,2.3557,-1.417;2.3993,3.3411,-.2241;-1.999,-.0868,2.7267;-.5778,-.6665,-1.2846;-4.3111,.0786,1.7855; 0.9860344 0.1785140 0.1695664 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= 721 RedAO= T EigKep= 1.68D-06 NBF= 721 NBsUse= 721 1.00D-06 EigRej= -1.00D+00 NBFU= 721 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= 803 803 803 803 803 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1464.09222111820 -1464.14409489208 -0.051873773872 -1464.14375658236 0.000338309720 -1464.14452322719 -0.000766644839 -1464.14455056047 -0.000027333280 -1464.14456010663 -0.000009546153 -1464.14456208098 -0.000001974356 -1464.14456223386 -0.000000152873 -1464.14456224421 -0.000000010349 -1464.14456224487 -0.000000000667 -1464.14456224506 -0.000000000184 -1464.14456224501 0.000000000049 -1464.14456225 12 1.459671473217e+03 -5.865923716904e+03 1.733104523946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245370872 LenY= 4244702566 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. PT12814.500S 2023-05-18T19:59:36.000 -101.56549 -88.89469 -14.39118 -14.34658 -14.34374 -14.28793 -10.31751 -10.28954 -10.25763 -10.25030 -10.24604 -10.24174 -10.22742 -10.22468 -10.21964 -10.21897 -9.48034 -7.97971 -7.24414 -7.23573 -7.23506 -5.94321 -5.93982 -5.93434 -1.03477 -0.99352 -0.96032 -0.87965 -0.87575 -0.86121 -0.84017 -0.79307 -0.77576 -0.73041 -0.67699 -0.67149 -0.64563 -0.63161 -0.57199 -0.55648 -0.53964 -0.52779 -0.50541 -0.49253 -0.48482 -0.47049 -0.45521 -0.44986 -0.44270 -0.43559 -0.43013 -0.42861 -0.40606 -0.37657 -0.37415 -0.35766 -0.35111 -0.34773 -0.33258 -0.32603 -0.30053 -0.28636 -0.28019 -0.27436 -0.25879 -0.07017 -0.05867 -0.04653 -0.03711 -0.02439 -0.00929 -0.00181 0.00018 0.00431 0.01233 0.02220 0.02388 0.02581 0.03488 0.03870 0.04287 0.05379 0.05622 0.06291 0.06486 0.06816 0.07169 0.07260 0.07612 0.07936 0.08149 0.08836 0.09031 0.09224 0.10028 0.10316 0.10630 0.10884 0.11135 0.11401 0.12431 0.12616 0.12992 0.13388 0.13522 0.13876 0.14156 0.14390 0.14765 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3.30979 3.31430 3.33800 3.33955 3.34544 3.35626 3.37292 3.37707 3.38594 3.40989 3.41460 3.43771 3.45619 3.46911 3.47800 3.49521 3.50423 3.51877 3.55099 3.55783 3.58058 3.59135 3.60779 3.61584 3.63032 3.65378 3.67945 3.68799 3.69645 3.69979 3.70521 3.71912 3.74365 3.75423 3.75796 3.79063 3.81641 3.83775 3.85308 3.87760 3.89545 3.90844 3.93652 3.97398 3.99072 4.02361 4.03788 4.04532 4.06506 4.08164 4.09672 4.09970 4.13614 4.14523 4.15333 4.15783 4.19192 4.19741 4.21320 4.22596 4.23478 4.23745 4.24731 4.26030 4.27385 4.29049 4.30106 4.30629 4.31484 4.33822 4.36822 4.37222 4.38409 4.40862 4.41472 4.42464 4.44558 4.44992 4.46621 4.47691 4.48100 4.51225 4.52115 4.53693 4.54228 4.55625 4.57534 4.59421 4.60598 4.61982 4.66951 4.68926 4.69203 4.70041 4.71497 4.72478 4.74736 4.76750 4.80648 4.82980 4.83309 4.83928 4.90132 4.92028 4.95059 4.96704 4.99163 5.03147 5.04559 5.06413 5.12114 5.14466 5.16690 5.17785 5.19236 5.20671 5.22647 5.27687 5.30060 5.31168 5.32013 5.36014 5.40762 5.52248 5.56005 5.61392 5.66358 5.70481 5.70916 5.74066 5.78923 5.83388 5.85195 5.90584 5.92633 5.94226 6.04457 6.09547 6.14311 6.19133 6.36189 6.83618 7.02042 7.05558 7.06599 7.09923 7.11851 7.12778 7.15933 7.18118 7.19371 7.20565 7.23856 7.27510 7.28676 7.30456 7.33227 7.34147 7.35848 7.39602 7.39950 7.41104 7.43621 7.46180 7.47406 7.48990 7.51850 7.53841 7.57441 7.61749 7.65251 7.66047 7.73520 7.77572 7.80852 7.81155 7.85306 7.89299 7.95352 7.95899 8.00359 8.10047 8.12230 8.16991 8.18089 8.22827 8.29305 8.31539 8.33221 8.37007 8.37760 8.50187 8.61016 8.76995 10.01789 10.22468 10.23377 10.37518 10.38274 10.46826 10.48416 10.54594 10.60086 10.69200 10.70038 10.78918 10.89048 11.11822 11.12513 11.19419 11.20417 11.28866 11.40710 11.46045 11.52486 17.46437 17.88897 17.94712 24.18607 24.20387 24.43613 24.45139 24.87715 25.04357 25.16319 25.37213 25.37900 25.63528 25.96070 26.85523 28.21268 36.09995 36.29462 36.32531 37.41273 189.47928 216.03319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N N N N C C C C C C C C C C H H H H H H H H H -0.377614 -0.324013 -0.468869 -0.751035 -0.913690 -1.126524 0.119922 -0.437207 -0.401688 0.813838 1.034490 0.068552 -0.066214 -0.028113 0.236747 1.101621 0.145685 0.193846 0.125136 0.219667 0.193933 0.170949 0.144160 0.172847 0.153573 -0.00000 -4.3401 6.1210 4.4190 8.7081 -149.9950 -109.0403 -104.2946 21.8514 -3.0521 -3.6345 -28.8850 12.0697 16.8153 21.8514 -3.0521 -3.6345 -197.5706 51.4318 16.8090 -32.5683 109.9505 58.5166 -12.7650 7.7262 2.6691 -15.0488 -7768.0983 -999.1173 -590.0020 527.9724 101.3209 187.7652 -26.3831 -5.5792 -7.1319 -1490.9065 -1221.1342 -276.0944 -90.5481 40.1107 20.0648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 VALENTIN 2023-05-18T00:00:00.000 0 Single Point Thiacloprid/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1464.1445622 RMSD=5.256e-09 Dipole=1.4453241,2.8126127,-1.3183054 Quadrupole=-18.9454158,5.3535321,13.5918837,-17.7700975,-4.4368578,1.938851 PG=C01 [X(C10H9Cl1N4S1)] 0 5.2091570692 0.2489095823 0.6969167942 0 -3.5398824366 0.8257756307 0.7960266652 0 -1.3264693686 0.3691015098 -0.5077892278 0 -2.7085386432 -1.4961285375 -0.4347964881 0 2.6433803532 -0.3141626926 0.8557462913 0 -4.729664316 -2.7259135523 0.3233132486 0 -1.3371869194 1.8211187643 -0.3499261743 0 -0.371721871 -0.2515808427 -1.4231618004 0 -2.2173501787 2.1067856801 0.8628619457 0 -2.4716582493 -0.2602837298 -0.1310781607 0 1.0534575622 -0.0957933655 -0.9423363553 0 2.0724804938 0.3572568934 -1.7818106573 0 1.4027968546 -0.4199142637 0.3699213242 0 3.3697773675 0.4653905666 -1.2961849621 0 3.5834627319 0.114639863 0.0370355313 0 -3.7975917751 -2.1148035185 -0.0060117843 0 -1.7427371797 2.293573102 -1.2550519508 0 -0.3174351362 2.1796193248 -0.1964679779 0 -0.4846115936 0.1866138555 -2.4227785022 0 -0.6438141028 -1.3055150229 -1.4971676015 0 -1.6642880908 1.9910715776 1.7955786923 0 -2.6695824835 3.0962055203 0.8237636217 0 1.8567793159 0.6257767419 -2.8109285941 0 0.6477405104 -0.7749207335 1.064967965 0 4.1854324402 0.812393406 -1.915594437