Gaussian 16 GINC-ESTREMERA APULGAR Optimization chlorthaldimethy CONF9 water EM64L-G16RevC.01 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 83 83 464 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C10H6Cl4O4)] C1[X(C10H6Cl4O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.9165999999999 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4978,2.6729,.352;-1.6352,2.5926,.3339;1.6355,-2.6523,-.1061;-1.4956,-2.7334,-.1242;3.3931,.1002,-1.0243;-3.395,.0579,-1.0453;3.5033,-.0029,1.214;-3.502,-.2876,1.1673;1.3872,.0047,.1316;-1.3868,-.0656,.1118;.6637,1.1823,.227;-.7247,1.1469,.2163;.725,-1.2074,.0224;-.6629,-1.2432,.0146;2.8869,.0337,.1832;-2.8861,-.1106,.1509;4.8242,.1161,-1.1418;-4.8267,.0325,-1.1599;5.0307,.1967,-2.2041;5.2543,-.8065,-.7548;5.2499,.9718,-.6204;-5.0401,.1843,-2.2129;-5.2777,.8336,-.5757;-5.2254,-.9291,-.8402; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4807330/Gau-3008.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4807330/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/chlorthaldimethy/gaussian/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization chlorthaldimethy CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 13 17 17 17 18 18 18 11 12 13 14 15 17 16 18 15 16 11 13 15 12 14 16 12 14 19 20 21 22 23 24 1.7127 1.7126 1.7127 1.7127 1.311 1.436 1.3108 1.4365 1.2016 1.2015 1.3854 1.3855 1.5009 1.3854 1.3857 1.5005 1.3889 1.3885 1.0853 1.089 1.0887 1.0851 1.0891 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 11 11 13 12 12 14 1 1 9 2 2 10 3 3 9 4 4 10 5 5 7 6 6 8 5 5 5 19 19 20 6 6 6 22 22 23 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 13 15 15 14 16 16 9 12 12 10 11 11 9 14 14 10 13 13 7 9 9 8 10 10 19 20 21 20 21 21 22 23 24 23 24 24 117.4325 117.2189 119.9648 120.2026 119.8123 119.9617 120.1171 119.888 119.3724 120.6383 119.9889 119.3375 120.6218 120.0406 119.3358 120.6113 120.0528 119.4162 120.5922 119.9905 126.4139 110.8047 122.7814 126.2944 111.1133 122.5911 105.6945 110.8033 111.0471 109.6147 109.6336 109.9569 105.7187 110.9105 110.9186 109.6445 109.656 109.9063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 17 17 15 15 15 18 18 16 16 16 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 3 3 9 9 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 17 17 17 16 16 18 18 18 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 14 14 14 14 7 9 19 20 21 8 10 22 23 24 1 12 1 12 3 14 3 14 5 7 5 7 2 11 2 11 4 13 4 13 6 8 6 8 2 10 2 10 4 10 4 10 0.7728 -179.1257 -178.6994 62.6305 -59.8774 0.1363 179.7574 -179.8045 61.4189 -61.0098 -179.6371 0.1518 2.0045 -178.2066 179.5576 -0.2922 -2.0776 178.0727 -93.0713 87.0258 88.5677 -91.3351 179.9384 -0.1572 -2.1608 177.7435 -179.6069 0.017 2.4876 -177.8886 87.2379 -93.1246 -94.8598 84.7777 -0.2377 179.8592 179.9761 0.0729 -0.0205 -179.6399 179.8273 0.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 482 A 464 A 764 482 1916.5843943844 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 464 RedAO= T EigKep= 1.15D-06 NBF= 464 NBsUse= 461 1.00D-06 EigRej= 4.21D-07 NBFU= 461 Berny optimization. local minimum Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00738 0.00939 0.01209 0.01766 0.01852 0.02156 0.02234 0.02254 0.02258 0.02260 0.02268 0.02272 0.02694 0.02826 0.06309 0.06630 0.10328 0.10348 0.10769 0.10778 0.13249 0.15958 0.16000 0.16001 0.16033 0.16224 0.22427 0.23501 0.24878 0.24990 0.24996 0.24999 0.25000 0.25000 0.25002 0.25021 0.25051 0.25233 0.25296 0.25313 0.28358 0.29995 0.32304 0.32451 0.34169 0.34405 0.34412 0.34465 0.34919 0.34932 0.34955 0.35108 0.35375 0.35510 0.40105 0.43710 0.44018 0.47923 0.48103 0.50427 0.51000 0.60944 0.64264 1.04022 1.09072 -5.85782785e-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 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 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 3.29540 3.29539 3.29540 3.29540 2.50316 2.75563 2.50318 2.75563 2.28851 2.28850 2.63434 2.63434 2.85104 2.63435 2.63434 2.85104 2.64069 2.64070 2.05294 2.05946 2.05947 2.05295 2.05946 2.05947 2.03465 2.03465 2.09727 2.09275 2.09272 2.09727 2.09274 2.09274 2.07583 2.11442 2.09293 2.07583 2.11441 2.09294 2.07583 2.11441 2.09294 2.07584 2.11441 2.09293 2.19515 1.94371 2.14432 2.19515 1.94370 2.14433 1.83275 1.91178 1.91175 1.93689 1.93688 1.93121 1.83274 1.91178 1.91175 1.93689 1.93689 1.93121 0.00026 -3.14121 3.14067 1.05962 -1.06150 0.00004 -3.14152 3.14126 1.06022 -1.06090 -3.13108 0.00974 0.04250 -3.09986 3.13115 -0.00975 -0.04243 3.09985 -1.58731 1.55440 1.58618 -1.55529 3.13112 -0.00975 -0.04247 3.09985 -3.13111 0.00974 0.04248 -3.09986 1.58665 -1.55492 -1.58685 1.55477 -0.00004 3.14081 -3.14084 0.00001 -0.00004 -3.14088 3.14085 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00009 0.00002 -0.00009 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00006 -0.00016 0.00021 0.00020 0.00022 -0.00005 -0.00007 0.00008 0.00007 0.00008 -0.00003 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00032 0.00022 0.00030 0.00020 -0.00002 0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00006 -0.00003 0.00027 0.00024 0.00029 0.00027 0.00006 0.00003 0.00004 0.00001 0.00005 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00023 0.00024 0.00023 0.00003 0.00003 0.00008 0.00008 0.00008 -0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00000 -0.00002 -0.00002 -0.00005 0.00003 0.00002 0.00006 0.00005 0.00001 -0.00001 -0.00002 -0.00004 -0.00015 -0.00016 -0.00012 -0.00013 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00005 -0.00007 0.00004 -0.00007 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00004 -0.00002 -0.00002 -0.00004 -0.00009 -0.00021 0.00044 0.00044 0.00045 -0.00002 -0.00005 0.00015 0.00015 0.00016 -0.00004 -0.00002 -0.00008 -0.00007 0.00000 0.00002 0.00005 0.00007 0.00032 0.00020 0.00027 0.00015 0.00001 0.00002 0.00006 0.00007 -0.00003 -0.00002 -0.00008 -0.00007 0.00012 0.00009 0.00017 0.00014 0.00003 0.00001 0.00002 -0.00000 0.00003 0.00002 0.00000 -0.00000 3.29542 3.29542 3.29542 3.29542 2.50321 2.75556 2.50322 2.75556 2.28849 2.28849 2.63434 2.63434 2.85101 2.63434 2.63434 2.85101 2.64068 2.64068 2.05295 2.05947 2.05947 2.05295 2.05947 2.05947 2.03466 2.03466 2.09725 2.09276 2.09274 2.09725 2.09275 2.09275 2.07583 2.11441 2.09295 2.07583 2.11441 2.09295 2.07583 2.11441 2.09295 2.07583 2.11441 2.09295 2.19514 1.94368 2.14437 2.19513 1.94368 2.14437 1.83277 1.91181 1.91179 1.93687 1.93686 1.93117 1.83277 1.91180 1.91179 1.93687 1.93687 1.93117 0.00017 -3.14143 3.14111 1.06006 -1.06105 0.00003 -3.14157 3.14141 1.06037 -1.06074 -3.13111 0.00972 0.04242 -3.09993 3.13115 -0.00973 -0.04238 3.09993 -1.58699 1.55460 1.58646 -1.55514 3.13112 -0.00973 -0.04241 3.09992 -3.13114 0.00972 0.04240 -3.09993 1.58677 -1.55483 -1.58668 1.55491 -0.00001 3.14083 -3.14083 0.00001 -0.00001 -3.14086 3.14085 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001705 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.993410e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 13 17 17 17 18 18 18 11 12 13 14 15 17 16 18 15 16 11 13 15 12 14 16 12 14 19 20 21 22 23 24 1.7438 1.7438 1.7438 1.7439 1.3246 1.4582 1.3246 1.4582 1.211 1.211 1.394 1.394 1.5087 1.394 1.394 1.5087 1.3974 1.3974 1.0864 1.0898 1.0898 1.0864 1.0898 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 11 11 13 12 12 14 1 1 9 2 2 10 3 3 9 4 4 10 5 5 7 6 6 8 5 5 5 19 19 20 6 6 6 22 22 23 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 13 15 15 14 16 16 9 12 12 10 11 11 9 14 14 10 13 13 7 9 9 8 10 10 19 20 21 20 21 21 22 23 24 23 24 24 116.5771 116.5767 120.1649 119.9059 119.9038 120.1648 119.9049 119.9049 118.9366 121.1471 119.9163 118.9364 121.1471 119.9165 118.9366 121.147 119.9165 118.9369 121.1468 119.9163 125.773 111.3662 122.8608 125.7729 111.366 122.8611 105.0086 109.537 109.535 110.9758 110.9752 110.6502 105.0085 109.5369 109.5353 110.9754 110.9756 110.6501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 17 17 15 15 15 18 18 16 16 16 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 3 3 9 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 15 15 17 17 17 16 16 18 18 18 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 14 14 14 7 9 19 20 21 8 10 22 23 24 1 12 1 12 3 14 3 14 5 7 5 7 2 11 2 11 4 13 4 13 6 8 6 8 2 10 2 10 4 10 4 0.0147 -179.9782 179.9472 60.7119 -60.8193 0.0024 -179.9961 179.9809 60.7463 -60.785 -179.3976 0.5582 2.4352 -177.6091 179.4018 -0.5588 -2.4309 177.6085 -90.9462 89.0606 90.8817 -89.1115 179.3998 -0.5589 -2.4332 177.6081 -179.3993 0.5583 2.4336 -177.6087 90.9085 -89.0901 -90.9197 89.0817 -0.0023 179.9554 -179.9571 0.0007 -0.0024 -179.9591 179.9572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0293667547 PCM SMD-Coulomb. 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0.4142212 0.2229049 0.1562584 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= 473 473 473 473 473 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 464 RedAO= T EigKep= 1.29D-06 NBF= 464 NBsUse= 461 1.00D-06 EigRej= 4.62D-07 NBFU= 461 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= 473 473 473 473 473 MxSgAt= 24 MxSgA2= 24. 1 5.74889181e-03 1.78846779e-02 2.21743614e+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 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.009360268 0.013445863 0.001080877 -0.010093213 0.013085748 0.001078152 0.010100347 -0.013057983 -0.001053612 -0.009356135 -0.013439291 -0.001349352 -0.001353096 0.000610929 -0.010638917 0.001324297 0.001522913 -0.010627456 0.010197674 -0.000580936 0.013519689 -0.010399481 -0.002064027 0.013895681 0.001433101 -0.000052768 0.000640451 -0.001437144 -0.000102807 0.000568824 -0.001121417 -0.004618503 -0.000365809 0.001536596 -0.004458024 -0.000540334 -0.001473205 0.004409066 0.000230683 0.001091069 0.004602699 0.000194749 -0.011350604 0.000243961 -0.001756514 0.011326667 0.000045998 -0.001655418 0.012727841 0.000258743 -0.003451139 -0.012689950 0.000362818 -0.003281563 -0.000923073 0.000090973 -0.001610661 -0.001490247 -0.001427250 0.001703738 -0.001600030 0.001253852 0.001845741 0.000939481 0.000286214 -0.001684419 0.001590976 0.001044714 0.001808425 0.001659275 -0.001462900 0.001448184 0.013895681 0.006068399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2526.68651722824 -2526.68651811584 -0.000000887603 -2526.68651812269 -0.000000006851 -2526.68651812534 -0.000000002642 -2526.68651812643 -0.000000001090 -2526.68651812640 0.000000000025 -2526.68651812658 -0.000000000175 -2526.68651812655 0.000000000031 -2526.68651812656 -0.000000000015 -2526.68651813 9 2.519770062941e+03 -9.774739637753e+03 2.830158441397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324147318 LenY= 11323914512 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) PT13589S 2023-02-26T10:53:54.000 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 Cl Cl Cl Cl O O O O C C C C C C C C C C H H H H H H 0.699501 0.695777 0.698224 0.701042 0.059499 0.059466 -0.230732 -0.232058 -0.056284 -0.068521 0.121645 0.140274 0.144814 0.118672 -1.737970 -1.740407 -0.253867 -0.252498 0.184140 0.192470 0.190127 0.184188 0.191803 0.190695 -0.00000 -101.58539 -101.58539 -101.58539 -101.58539 -19.19765 -19.19765 -19.14657 -19.14657 -10.34174 -10.34174 -10.28475 -10.28473 -10.28422 -10.28421 -10.24600 -10.24599 -10.22627 -10.22627 -9.49995 -9.49995 -9.49995 -9.49995 -7.26489 -7.26489 -7.26489 -7.26489 -7.25464 -7.25464 -7.25464 -7.25464 -7.25415 -7.25415 -7.25415 -7.25415 -1.14076 -1.14068 -1.05451 -1.05448 -0.96555 -0.92761 -0.90077 -0.88508 -0.85076 -0.80806 -0.76504 -0.75014 -0.73705 -0.68570 -0.63705 -0.60239 -0.58739 -0.56987 -0.55910 -0.55339 -0.51288 -0.51085 -0.50322 -0.49260 -0.48845 -0.48463 -0.47698 -0.46305 -0.43918 -0.43829 -0.42770 -0.41665 -0.41082 -0.41041 -0.38455 -0.38033 -0.37946 -0.36882 -0.36475 -0.35372 -0.34259 -0.33741 -0.33500 -0.33441 -0.33244 -0.32574 -0.31794 -0.28432 -0.27056 -0.06723 -0.06160 -0.04623 -0.03621 -0.03416 -0.01051 0.00027 0.00374 0.02045 0.02522 0.02763 0.02787 0.03693 0.03888 0.04551 0.05061 0.05891 0.06214 0.06603 0.07078 0.07203 0.07345 0.08540 0.08653 0.08824 0.09239 0.09331 0.09938 0.10074 0.10714 0.10954 0.11548 0.12158 0.12953 0.13078 0.13232 0.13733 0.13848 0.14025 0.15245 0.15351 0.15969 0.16384 0.16670 0.17061 0.17383 0.17795 0.18396 0.18474 0.19123 0.19324 0.19888 0.20374 0.20545 0.20849 0.21921 0.22251 0.22473 0.22652 0.23117 0.23408 0.23471 0.23577 0.24940 0.25335 0.25847 0.25988 0.26584 0.27715 0.27772 0.27926 0.28228 0.28619 0.28679 0.29192 0.29362 0.29652 0.29974 0.30089 0.30805 0.30988 0.31816 0.32107 0.33487 0.34785 0.35466 0.35757 0.36804 0.37452 0.37795 0.40699 0.40767 0.41067 0.41774 0.42066 0.42792 0.44207 0.44927 0.45097 0.45802 0.46193 0.46201 0.46390 0.46480 0.46800 0.47949 0.48412 0.48458 0.49117 0.49590 0.51273 0.51328 0.53140 0.54260 0.54884 0.55565 0.55766 0.56760 0.58639 0.59096 0.60229 0.60677 0.61102 0.62028 0.63170 0.63480 0.63630 0.63651 0.64587 0.65235 0.66222 0.68153 0.68260 0.68693 0.69519 0.70406 0.73008 0.73516 0.73568 0.78302 0.79190 0.80531 0.81114 0.82183 0.83168 0.83431 0.83747 0.84311 0.84322 0.84768 0.84801 0.86515 0.86852 0.87414 0.88481 0.90685 0.91049 0.91516 0.91925 0.94044 0.94261 0.94296 0.94784 0.97245 0.97944 0.98032 0.98209 0.99641 1.03560 1.04735 1.05430 1.05482 1.06348 1.07400 1.08269 1.10515 1.12843 1.14290 1.15624 1.15778 1.16045 1.19493 1.19979 1.21697 1.22974 1.23565 1.23998 1.25097 1.26665 1.27131 1.28145 1.28801 1.28960 1.29218 1.29474 1.33181 1.33588 1.35213 1.36533 1.37576 1.39643 1.40406 1.42595 1.43894 1.44387 1.44815 1.44831 1.49468 1.50683 1.51557 1.51836 1.54483 1.56092 1.56771 1.58295 1.62551 1.64401 1.65122 1.65908 1.67816 1.68272 1.69801 1.70510 1.70767 1.71805 1.73689 1.76573 1.77287 1.77670 1.80619 1.82049 1.84560 1.84927 1.87197 1.87667 1.88717 1.91832 1.92360 1.95018 1.96873 2.01995 2.04078 2.08738 2.11455 2.11780 2.11833 2.13024 2.14483 2.19896 2.20140 2.22912 2.24686 2.26661 2.27378 2.27514 2.27834 2.31546 2.34754 2.35415 2.40134 2.41317 2.43103 2.43566 2.44813 2.45686 2.46593 2.48568 2.49304 2.51086 2.51519 2.51873 2.52725 2.54755 2.55841 2.59695 2.61138 2.61236 2.61573 2.62316 2.62440 2.72043 2.73998 2.77625 2.79318 2.79868 2.80052 2.83459 2.84679 2.85687 2.85904 2.87592 2.90034 2.97761 2.99374 3.01463 3.03361 3.04335 3.06012 3.07163 3.10219 3.10765 3.12841 3.16599 3.19547 3.20209 3.20826 3.22832 3.25097 3.25786 3.26114 3.35254 3.35613 3.41384 3.50455 3.51402 3.55613 3.55780 3.70247 3.75782 3.78423 3.78760 3.83719 3.84086 3.88933 3.91494 3.99558 4.01181 4.05027 4.08637 4.12247 4.26197 4.82365 4.96913 4.98719 5.08199 5.10645 5.17921 5.20058 5.34375 5.37508 5.58090 5.59859 5.82436 5.83267 9.78301 9.78645 9.80702 9.80734 23.29648 23.78656 23.79883 23.80982 23.85552 23.91336 23.92657 23.93497 24.02127 24.05865 25.79124 25.80673 25.86656 25.91620 26.09433 26.17550 26.29469 26.37057 26.51824 26.63181 26.73877 27.01307 49.87552 49.88981 49.96704 49.97199 215.77708 215.78609 215.80611 215.80743 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 Cl Cl Cl Cl O O O O C C C C C C C C C C H H H H H H 0.716995 0.717004 0.716999 0.716992 0.044553 0.044547 -0.226896 -0.226889 -0.094883 -0.094890 0.175815 0.175597 0.175455 0.175671 -1.835805 -1.835807 -0.244877 -0.244876 0.186575 0.193029 0.193045 0.186575 0.193031 0.193041 -0.00000 -1.49645100e-05 -8.11221197e-04 2.16958113e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0021 5.5145 5.5145 -102.4140 -129.2286 -137.3241 0.0097 -0.0004 0.0010 20.5749 -6.2397 -14.3352 0.0097 -0.0004 0.0010 -0.0012 -0.0013 20.7003 -0.0001 -0.0481 125.2888 -0.0002 -0.0077 0.6683 -0.0139 -4117.1581 -2455.5312 -442.3385 0.1855 -0.0060 -0.0264 0.0089 -0.0011 -0.0112 -1230.0434 -977.9575 -509.5219 -0.0082 -0.0002 0.0497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2526.6865181 2.712E-9 9.102E-6 15.2927998,-4.6832831,-10.6095167,0.2813282,0.0597429,0.5374168 C01 [X(C10H6Cl4O4)] 0.0029142 0.1936953 -2.1609157 0.000003293 0.000002827 0.000000588 -0.000003348 0.000003215 0.000000604 0.000002889 -0.000003060 0.000000148 -0.000003072 -0.000002206 0.000000373 0.000012631 -0.000003151 -0.000017257 -0.000010739 0.000002669 -0.000011572 -0.000006412 0.000005080 -0.000017556 0.000005692 0.000000502 -0.000016413 0.000018522 0.000005237 -0.000001441 -0.000018081 -0.000000621 -0.000001660 -0.000014326 -0.000005937 -0.000002244 0.000013502 -0.000005702 -0.000000803 -0.000016739 0.000004432 0.000000909 0.000017304 0.000004757 -0.000000165 -0.000005989 -0.000010194 0.000036201 0.000005386 -0.000000513 0.000030530 -0.000010960 0.000005286 0.000000538 0.000010742 -0.000001571 -0.000000634 0.000001512 0.000001290 0.000000360 0.000000961 -0.000000752 -0.000001395 0.000001980 -0.000001929 0.000000895 -0.000001746 -0.000000891 0.000000230 -0.000001064 0.000000213 -0.000000389 -0.000001936 0.000001021 0.000000151 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5596,2.6799,.3363;-1.6414,2.633,.3279;1.6397,-2.6992,-.1475;-1.5613,-2.7461,-.156;3.4289,.1192,-1.0427;-3.4275,.0196,-1.0608;3.5188,-.0805,1.2043;-3.5235,-.1841,1.1855;1.3929,-.0139,.1081;-1.3946,-.0548,.1007;.6799,1.1797,.2086;-.7174,1.1592,.2049;.7157,-1.2269,-.0079;-.6816,-1.2473,-.0116;2.9004,.0032,.1664;-2.9023,-.0817,.151;4.8849,.147,-1.1184;-4.8833,.0055,-1.1441;5.1098,.2441,-2.1768;5.2885,-.7825,-.7174;5.2625,1.0028,-.5592;-5.1053,.098,-2.2036;-5.2885,.8491,-.5856;-5.2619,-.936,-.7469; Gaussian 16 GINC-ESTREMERA APULGAR Optimization chlorthaldimethy CONF9 water EM64L-G16RevC.01 66 C1[X(C10H6Cl4O4)] 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 0 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5596,2.6799,.3363;-1.6414,2.633,.3279;1.6397,-2.6992,-.1475;-1.5613,-2.7461,-.156;3.4289,.1192,-1.0427;-3.4275,.0196,-1.0608;3.5188,-.0805,1.2043;-3.5235,-.1841,1.1855;1.3929,-.0139,.1081;-1.3946,-.0548,.1007;.6799,1.1797,.2086;-.7174,1.1592,.2049;.7157,-1.2269,-.0079;-.6816,-1.2473,-.0116;2.9004,.0032,.1664;-2.9023,-.0817,.151;4.8849,.147,-1.1184;-4.8833,.0055,-1.1441;5.1098,.2441,-2.1768;5.2885,-.7825,-.7174;5.2625,1.0028,-.5592;-5.1053,.098,-2.2036;-5.2885,.8491,-.5856;-5.2619,-.936,-.7469; Optimization chlorthaldimethy CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/chlorthaldimethy/gaussian/water/CONF9/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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 13 17 17 17 18 18 18 11 12 13 14 15 17 16 18 15 16 11 13 15 12 14 16 12 14 19 20 21 22 23 24 1.7438 1.7438 1.7438 1.7439 1.3246 1.4582 1.3246 1.4582 1.211 1.211 1.394 1.394 1.5087 1.394 1.394 1.5087 1.3974 1.3974 1.0864 1.0898 1.0898 1.0864 1.0898 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 16 11 11 13 12 12 14 1 1 9 2 2 10 3 3 9 4 4 10 5 5 7 6 6 8 5 5 5 19 19 20 6 6 6 22 22 23 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 13 15 15 14 16 16 9 12 12 10 11 11 9 14 14 10 13 13 7 9 9 8 10 10 19 20 21 20 21 21 22 23 24 23 24 24 116.5771 116.5767 120.1649 119.9059 119.9038 120.1648 119.9049 119.9049 118.9366 121.1471 119.9163 118.9364 121.1471 119.9165 118.9366 121.147 119.9165 118.9369 121.1468 119.9163 125.773 111.3662 122.8608 125.7729 111.366 122.8611 105.0086 109.537 109.535 110.9758 110.9752 110.6502 105.0085 109.5369 109.5353 110.9754 110.9756 110.6501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 17 17 15 15 15 18 18 16 16 16 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 3 3 9 9 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 17 17 17 16 16 18 18 18 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 14 14 14 14 7 9 19 20 21 8 10 22 23 24 1 12 1 12 3 14 3 14 5 7 5 7 2 11 2 11 4 13 4 13 6 8 6 8 2 10 2 10 4 10 4 10 0.0147 -179.9782 179.9472 60.7119 -60.8193 0.0024 -179.9961 179.9809 60.7463 -60.785 -179.3976 0.5582 2.4352 -177.6091 179.4018 -0.5588 -2.4309 177.6085 -90.9462 89.0606 90.8817 -89.1115 179.3998 -0.5589 -2.4332 177.6081 -179.3993 0.5583 2.4336 -177.6087 90.9085 -89.0901 -90.9197 89.0817 -0.0023 179.9554 -179.9571 0.0007 -0.0024 -179.9591 179.9572 0.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00049 0.00161 0.00343 0.00354 0.01157 0.01247 0.01322 0.01732 0.01986 0.02178 0.02187 0.02238 0.02781 0.02784 0.03201 0.06253 0.06296 0.08090 0.08091 0.08179 0.08179 0.12234 0.12243 0.14905 0.15173 0.16279 0.16583 0.16767 0.17285 0.17472 0.18393 0.18399 0.18664 0.18678 0.20422 0.20955 0.22113 0.22326 0.22330 0.23050 0.23058 0.23297 0.25840 0.26333 0.28422 0.29103 0.31524 0.31783 0.33488 0.33779 0.34251 0.34253 0.34867 0.34890 0.35772 0.35784 0.37931 0.44231 0.45147 0.45150 0.45624 0.47079 0.48204 0.50030 0.82119 0.82376 Angle between quadratic step and forces= 81.27 degrees. 1 2 0.00132621 0.00000086 0.00000069 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 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 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 3.29540 3.29539 3.29540 3.29540 2.50316 2.75563 2.50318 2.75563 2.28851 2.28850 2.63434 2.63434 2.85104 2.63435 2.63434 2.85104 2.64069 2.64070 2.05294 2.05946 2.05947 2.05295 2.05946 2.05947 2.03465 2.03465 2.09727 2.09275 2.09272 2.09727 2.09274 2.09274 2.07583 2.11442 2.09293 2.07583 2.11441 2.09294 2.07583 2.11441 2.09294 2.07584 2.11441 2.09293 2.19515 1.94371 2.14432 2.19515 1.94370 2.14433 1.83275 1.91178 1.91175 1.93689 1.93688 1.93121 1.83274 1.91178 1.91175 1.93689 1.93689 1.93121 0.00026 -3.14121 3.14067 1.05962 -1.06150 0.00004 -3.14152 3.14126 1.06022 -1.06090 -3.13108 0.00974 0.04250 -3.09986 3.13115 -0.00975 -0.04243 3.09985 -1.58731 1.55440 1.58618 -1.55529 3.13112 -0.00975 -0.04247 3.09985 -3.13111 0.00974 0.04248 -3.09986 1.58665 -1.55492 -1.58685 1.55477 -0.00004 3.14081 -3.14084 0.00001 -0.00004 -3.14088 3.14085 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00003 0.00003 0.00002 0.00002 0.00007 -0.00004 0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00004 0.00008 -0.00004 -0.00002 0.00006 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00006 0.00007 -0.00001 -0.00005 0.00007 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00051 -0.00072 0.00125 0.00125 0.00126 0.00020 0.00026 0.00001 0.00003 0.00003 -0.00018 -0.00003 -0.00025 -0.00011 -0.00012 0.00004 -0.00004 0.00012 0.00171 0.00151 0.00164 0.00144 0.00014 0.00005 0.00022 0.00013 0.00007 -0.00004 -0.00001 -0.00011 -0.00104 -0.00098 -0.00096 -0.00090 0.00004 0.00014 -0.00011 -0.00001 0.00004 0.00015 -0.00012 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00007 -0.00004 0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00004 0.00008 -0.00004 -0.00002 0.00006 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00006 0.00007 -0.00001 -0.00005 0.00007 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00051 -0.00072 0.00125 0.00125 0.00126 0.00020 0.00026 0.00001 0.00003 0.00003 -0.00018 -0.00003 -0.00025 -0.00011 -0.00012 0.00004 -0.00004 0.00012 0.00171 0.00151 0.00164 0.00144 0.00014 0.00005 0.00022 0.00013 0.00007 -0.00004 -0.00001 -0.00011 -0.00104 -0.00098 -0.00096 -0.00090 0.00004 0.00014 -0.00011 -0.00001 0.00004 0.00015 -0.00012 -0.00001 3.29542 3.29542 3.29542 3.29542 2.50323 2.75558 2.50323 2.75558 2.28847 2.28847 2.63435 2.63434 2.85101 2.63435 2.63434 2.85101 2.64067 2.64068 2.05295 2.05947 2.05947 2.05295 2.05947 2.05947 2.03465 2.03465 2.09723 2.09272 2.09280 2.09723 2.09272 2.09280 2.07582 2.11441 2.09296 2.07582 2.11441 2.09296 2.07581 2.11442 2.09296 2.07581 2.11442 2.09296 2.19514 1.94365 2.14440 2.19514 1.94365 2.14440 1.83277 1.91180 1.91177 1.93687 1.93687 1.93119 1.83277 1.91178 1.91180 1.93687 1.93687 1.93119 -0.00025 3.14126 -3.14127 1.06088 -1.06024 0.00025 -3.14126 3.14127 1.06025 -1.06087 -3.13126 0.00971 0.04225 -3.09997 3.13103 -0.00971 -0.04247 3.09997 -1.58560 1.55591 1.58783 -1.55385 3.13126 -0.00971 -0.04225 3.09997 -3.13104 0.00971 0.04247 -3.09997 1.58561 -1.55589 -1.58781 1.55387 0.00000 3.14095 -3.14095 0.00000 0.00000 -3.14072 3.14073 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006672 0.001326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.269838e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 464 A 464 764 482 83 83 1898.1409902685 24 24 24 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 -0.0295798467 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.201358 0.000000 5.401414 6.278848 0.000000 6.278855 5.401418 3.201354 0.000000 3.457351 5.822841 3.456246 5.822168 0.000000 5.822446 3.456705 5.822574 3.456900 6.857132 0.000000 3.494525 5.895682 3.495126 5.896058 2.257584 7.306995 0.000000 5.895914 3.494882 5.895828 3.494778 7.306991 2.257588 7.043099 0.000000 2.708645 4.032594 2.708645 4.032599 2.342431 4.960246 2.392806 5.035971 0.000000 4.032599 2.708644 4.032596 2.708650 4.960242 2.342434 5.035972 2.392806 2.787905 0.000000 1.743849 2.741270 4.011701 4.535124 3.201185 4.452831 3.261772 4.525740 1.394033 2.416432 0.000000 2.741271 1.743848 4.535117 4.011706 4.453052 3.200869 4.525610 3.261956 2.416427 1.394036 1.397394 0.000000 4.011701 4.535116 1.743849 2.741273 3.200633 4.452893 3.262078 4.525702 1.394034 2.416429 2.416540 2.791481 0.000000 4.535122 4.011698 2.741273 1.743851 4.452663 3.200957 4.525832 3.261897 2.416433 1.394032 2.791486 2.416540 1.397398 0.000000 2.998548 5.250698 2.998495 5.250671 1.324617 6.445844 1.211026 6.506925 1.508705 4.295969 2.513309 3.798192 2.513282 3.798179 0.000000 5.250687 2.998520 5.250684 2.998529 6.445840 1.324625 6.506924 1.211024 4.295968 1.508704 3.798186 2.513297 3.798185 2.513294 5.803339 0.000000 4.425928 7.131870 4.424337 7.130868 1.458215 8.313543 2.704151 8.724550 3.704538 6.399934 4.528723 5.844716 4.528014 5.844174 2.368414 7.893243 0.000000 7.131282 4.424995 7.131465 4.425273 8.313543 1.458214 8.724550 2.704146 6.399935 3.704537 5.844402 4.528311 5.844491 4.528427 7.893244 2.368414 9.769188 0.000000 4.985196 7.586686 4.982192 7.584684 2.031521 8.612802 3.750699 9.274743 4.370549 6.898061 5.117545 6.361223 5.116214 6.360161 3.229498 8.349686 1.086372 10.049051 0.000000 5.196464 7.796269 4.160833 7.147795 2.092129 8.759584 2.705071 9.034960 4.055569 6.772274 5.093860 6.379006 4.648850 6.029610 2.664869 8.266465 1.089821 10.211185 1.793198 0.000000 4.162445 7.148999 5.196111 7.796261 2.092107 8.759851 2.706281 9.035862 4.056208 6.772892 4.649908 6.030552 5.094061 6.379298 2.665587 8.267090 1.089824 10.211458 1.793194 1.792525 0.000000 7.585446 4.983337 7.585943 4.984059 8.612808 2.031519 9.274749 3.750695 6.898068 4.370551 6.360575 5.116728 6.360822 5.117039 8.349692 3.229501 10.049056 1.086372 10.216127 10.536386 10.536347 0.000000 7.148318 4.161528 7.796228 5.196248 8.759780 2.092127 9.035270 2.705440 6.772517 4.055799 6.030005 4.649289 6.379094 5.093894 8.266719 2.665103 10.211427 1.089821 10.536626 10.702888 10.552140 1.793194 0.000000 7.796304 5.196330 7.148479 4.161751 8.759649 2.092109 9.035549 2.705899 6.772647 4.055973 6.379210 5.094024 6.030156 4.649466 8.266834 2.665350 10.211212 1.089823 10.536094 10.551630 10.703226 1.793198 1.792524 0.000000 C10H6Cl4O4 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 0 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6003,2.701,-.1304;1.601,2.7006,-.1305;-1.601,-2.7004,-.1307;1.6003,-2.7008,-.1307;-3.4286,-.0002,1.0159;3.4286,-.0003,1.0159;-3.5215,.001,-1.2397;3.5215,-.0004,-1.2397;-1.394,.0003,-.1448;1.394,-.0001,-.1448;-.6985,1.2084,-.1389;.6989,1.2083,-.1389;-.6989,-1.2081,-.139;.6985,-1.2083,-.139;-2.9017,.0004,-.1994;2.9017,-.0003,-.1994;-4.8846,-.0006,1.0958;4.8846,-.0004,1.0957;-5.1081,-.0021,2.1589;-5.2758,-.8963,.6136;-5.2761,.8962,.6161;5.1081,0,2.1589;5.276,.8957,.6145;5.2759,-.8969,.6152; 0.4142212 0.2229049 0.1562584 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 464 RedAO= T EigKep= 1.29D-06 NBF= 464 NBsUse= 461 1.00D-06 EigRej= 4.62D-07 NBFU= 461 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= 473 473 473 473 473 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2526.68651812651 -2526.68651812654 -0.000000000023 -2526.68651813 2 2.519770063120e+03 -9.774739638733e+03 2.830158442198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324147318 LenY= 11323914512 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7405 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5875454150. 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= 107880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.18D-14 1.33D-09 XBig12= 2.31D+02 7.88D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.18D-14 1.33D-09 XBig12= 3.86D+01 1.62D+00. 72 vectors produced by pass 2 Test12= 4.18D-14 1.33D-09 XBig12= 4.31D-01 9.52D-02. 72 vectors produced by pass 3 Test12= 4.18D-14 1.33D-09 XBig12= 6.84D-03 1.05D-02. 72 vectors produced by pass 4 Test12= 4.18D-14 1.33D-09 XBig12= 2.60D-05 7.93D-04. 65 vectors produced by pass 5 Test12= 4.18D-14 1.33D-09 XBig12= 6.72D-08 3.75D-05. 52 vectors produced by pass 6 Test12= 4.18D-14 1.33D-09 XBig12= 1.06D-10 1.54D-06. 3 vectors produced by pass 7 Test12= 4.18D-14 1.33D-09 XBig12= 1.59D-13 5.21D-08. 3 vectors produced by pass 8 Test12= 4.18D-14 1.33D-09 XBig12= 3.12D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 483 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.931 0.002 284.966 0.000 -0.004 179.991 301.072 0.003 321.269 0.000 -0.005 204.266 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8994.700S 2023-02-26T11:12:41.000 -101.58539 -101.58539 -101.58539 -101.58539 -19.19765 -19.19765 -19.14657 -19.14657 -10.34174 -10.34174 -10.28475 -10.28473 -10.28422 -10.28421 -10.24600 -10.24599 -10.22627 -10.22627 -9.49995 -9.49995 -9.49995 -9.49995 -7.26489 -7.26489 -7.26489 -7.26489 -7.25464 -7.25464 -7.25464 -7.25464 -7.25415 -7.25415 -7.25415 -7.25415 -1.14076 -1.14068 -1.05451 -1.05448 -0.96555 -0.92761 -0.90077 -0.88508 -0.85076 -0.80806 -0.76504 -0.75014 -0.73705 -0.68570 -0.63705 -0.60239 -0.58739 -0.56987 -0.55910 -0.55339 -0.51288 -0.51085 -0.50322 -0.49260 -0.48845 -0.48463 -0.47698 -0.46305 -0.43918 -0.43829 -0.42770 -0.41665 -0.41082 -0.41041 -0.38455 -0.38033 -0.37946 -0.36882 -0.36475 -0.35372 -0.34259 -0.33741 -0.33500 -0.33441 -0.33244 -0.32574 -0.31794 -0.28432 -0.27056 -0.06723 -0.06160 -0.04623 -0.03621 -0.03416 -0.01051 0.00027 0.00374 0.02045 0.02522 0.02763 0.02787 0.03693 0.03888 0.04551 0.05061 0.05891 0.06214 0.06603 0.07078 0.07203 0.07345 0.08540 0.08653 0.08824 0.09239 0.09331 0.09938 0.10074 0.10714 0.10954 0.11548 0.12158 0.12953 0.13078 0.13232 0.13733 0.13848 0.14025 0.15245 0.15351 0.15969 0.16384 0.16670 0.17061 0.17383 0.17795 0.18396 0.18474 0.19123 0.19324 0.19888 0.20374 0.20545 0.20849 0.21921 0.22251 0.22473 0.22652 0.23117 0.23408 0.23471 0.23577 0.24940 0.25335 0.25847 0.25988 0.26584 0.27715 0.27772 0.27926 0.28228 0.28619 0.28679 0.29192 0.29362 0.29652 0.29974 0.30089 0.30805 0.30988 0.31816 0.32107 0.33487 0.34785 0.35466 0.35757 0.36804 0.37452 0.37795 0.40699 0.40767 0.41067 0.41774 0.42066 0.42792 0.44207 0.44927 0.45097 0.45802 0.46193 0.46201 0.46390 0.46480 0.46800 0.47949 0.48412 0.48458 0.49117 0.49590 0.51273 0.51328 0.53140 0.54260 0.54884 0.55565 0.55766 0.56760 0.58639 0.59096 0.60229 0.60677 0.61102 0.62028 0.63170 0.63480 0.63630 0.63651 0.64587 0.65235 0.66222 0.68153 0.68260 0.68693 0.69519 0.70406 0.73008 0.73516 0.73568 0.78302 0.79190 0.80531 0.81114 0.82183 0.83168 0.83431 0.83747 0.84311 0.84322 0.84768 0.84801 0.86515 0.86852 0.87414 0.88481 0.90685 0.91049 0.91516 0.91925 0.94044 0.94261 0.94296 0.94784 0.97245 0.97944 0.98032 0.98209 0.99641 1.03560 1.04735 1.05430 1.05482 1.06348 1.07400 1.08269 1.10515 1.12843 1.14290 1.15624 1.15778 1.16045 1.19493 1.19979 1.21697 1.22974 1.23565 1.23998 1.25097 1.26665 1.27131 1.28145 1.28801 1.28960 1.29218 1.29474 1.33181 1.33588 1.35213 1.36533 1.37576 1.39643 1.40406 1.42595 1.43894 1.44387 1.44815 1.44831 1.49468 1.50683 1.51557 1.51836 1.54483 1.56092 1.56771 1.58295 1.62551 1.64401 1.65122 1.65908 1.67816 1.68272 1.69801 1.70510 1.70767 1.71805 1.73689 1.76573 1.77287 1.77670 1.80619 1.82049 1.84560 1.84927 1.87197 1.87667 1.88717 1.91832 1.92360 1.95018 1.96873 2.01995 2.04078 2.08738 2.11455 2.11780 2.11833 2.13024 2.14483 2.19896 2.20140 2.22912 2.24686 2.26661 2.27378 2.27514 2.27834 2.31546 2.34754 2.35415 2.40134 2.41317 2.43103 2.43566 2.44813 2.45686 2.46593 2.48568 2.49304 2.51086 2.51519 2.51873 2.52725 2.54755 2.55841 2.59695 2.61138 2.61236 2.61573 2.62316 2.62440 2.72043 2.73998 2.77625 2.79318 2.79868 2.80052 2.83459 2.84679 2.85687 2.85904 2.87592 2.90034 2.97761 2.99374 3.01463 3.03361 3.04335 3.06012 3.07163 3.10219 3.10765 3.12841 3.16599 3.19547 3.20209 3.20826 3.22832 3.25097 3.25786 3.26114 3.35254 3.35613 3.41384 3.50455 3.51402 3.55613 3.55780 3.70247 3.75782 3.78423 3.78760 3.83719 3.84086 3.88933 3.91494 3.99558 4.01181 4.05027 4.08637 4.12247 4.26197 4.82365 4.96913 4.98719 5.08199 5.10645 5.17921 5.20058 5.34375 5.37508 5.58090 5.59859 5.82436 5.83267 9.78301 9.78645 9.80702 9.80734 23.29648 23.78656 23.79883 23.80982 23.85552 23.91336 23.92657 23.93497 24.02127 24.05865 25.79124 25.80673 25.86656 25.91620 26.09433 26.17550 26.29469 26.37057 26.51824 26.63181 26.73877 27.01307 49.87552 49.88981 49.96704 49.97199 215.77708 215.78609 215.80611 215.80743 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 Cl Cl Cl Cl O O O O C C C C C C C C C C H H H H H H 0.716995 0.717004 0.716999 0.716992 0.044553 0.044547 -0.226896 -0.226889 -0.094883 -0.094890 0.175815 0.175597 0.175455 0.175671 -1.835805 -1.835807 -0.244877 -0.244876 0.186575 0.193029 0.193045 0.186575 0.193031 0.193041 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O O O O C C C C C C C C C C 0.716995 0.717004 0.716999 0.716992 0.044553 0.044547 -0.226896 -0.226889 -0.094883 -0.094890 0.175815 0.175597 0.175455 0.175671 -1.835805 -1.835807 0.327772 0.327771 -0.00000 -1.49380897e-05 -8.11242719e-04 2.16958114e+00 2.94931203e+02 2.45705527e-03 2.84965942e+02 1.24559175e-04 -3.62463254e-03 1.79990525e+02 -24.9928 -13.1965 -5.5077 -0.0033 -0.0022 -0.0021 21.3894 22.5646 33.9448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1731 22.1926 33.9448 62.1224 64.8283 92.1290 100.7145 113.5290 157.7260 166.2472 166.4155 192.0890 201.8334 207.1716 214.9188 216.4386 236.6820 282.3266 304.7690 321.4538 323.8841 346.7083 354.0232 363.9502 495.1140 543.0781 577.4442 611.6711 625.8958 682.3004 748.1988 756.5249 787.8073 821.1223 840.1518 865.3029 896.9395 943.6324 984.7270 1103.6296 1165.1764 1165.2211 1182.2856 1203.8418 1216.1632 1241.6588 1276.0535 1289.6051 1366.9530 1423.3898 1464.0712 1467.0069 1468.8800 1468.9774 1472.6087 1472.6309 1559.7284 1594.2215 1715.3655 1719.8010 3063.5600 3063.5851 3150.4281 3150.4304 3183.3884 3183.3939 5.2053 5.7027 5.8626 29.1383 11.1472 4.7023 4.9266 11.7173 8.3599 1.1058 1.1161 17.7837 28.2607 5.6004 5.7971 25.9269 9.2708 4.6055 4.9162 28.3679 12.5718 12.4460 20.0658 9.6930 10.6869 11.8441 12.0994 10.9558 14.4664 10.7716 11.2570 7.0567 12.1575 11.8219 5.8514 12.9263 6.9298 9.3729 10.1520 8.6693 1.2788 1.2781 3.3109 1.6174 2.0957 6.1317 11.9689 8.1668 11.9608 6.0069 1.2100 1.3173 1.0433 1.0431 1.0484 1.0471 11.9272 11.8650 11.6539 11.6609 1.0290 1.0290 1.1096 1.1096 1.1078 1.1078 0.0014 0.0017 0.0040 0.0663 0.0276 0.0235 0.0294 0.0890 0.1225 0.0180 0.0182 0.3866 0.6783 0.1416 0.1578 0.7156 0.3060 0.2163 0.2690 1.7271 0.7770 0.8815 1.4817 0.7565 1.5435 2.0582 2.3770 2.4151 3.3390 2.9545 3.7128 2.3796 4.4456 4.6963 2.4335 5.7025 3.2847 4.9173 5.8001 6.2213 1.0229 1.0224 2.7267 1.3811 1.8262 5.5697 11.4827 8.0023 13.1679 7.1705 1.5281 1.6703 1.3262 1.3262 1.3395 1.3379 17.0957 17.7670 20.2039 20.3207 5.6903 5.6904 6.4886 6.4886 6.6147 6.6147 10.3432 0.0006 0.6182 0.0000 1.6508 0.0145 0.0000 0.3637 1.9722 1.1378 0.0005 0.0054 0.0466 0.0000 15.6931 0.2643 4.4095 19.6722 33.0649 0.0000 0.0085 2.8786 1.2541 9.1359 9.0098 0.0000 0.0000 80.7466 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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) 0 1-A -2526.6865181 8.673E-10 9.102E-6 0.1448442 0.1638087 -2526.5227094 -2526.5217652 -2526.5924711 15.2927998,-4.6832829,-10.6095169,0.2813282,0.0597429,0.5374168 C01 [X(C10H6Cl4O4)] 0.0029142 0.1936953 -2.1609157 -0.3221512 -0.4384924 -0.036759 -0.3833231 -0.7705049 -0.0613662 -0.0368424 -0.0619266 -0.0293607 -0.3469833 0.4512212 0.0369316 0.3960639 -0.7460379 -0.0582121 0.0370671 -0.0585045 -0.0289544 -0.346988 0.450659 0.0433248 0.3964167 -0.7438851 -0.0704209 0.0333199 -0.0699475 -0.0310927 -0.3221484 -0.4379237 -0.0428661 -0.3836592 -0.7683454 -0.0737541 -0.0329117 -0.0733015 -0.031516 -1.6448467 -0.0726874 0.6043948 -0.0806608 -0.3903664 0.1146161 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-0.000002207 0.000000373 0.000012630 -0.000003151 -0.000017257 -0.000010739 0.000002668 -0.000011571 -0.000006414 0.000005080 -0.000017556 0.000005692 0.000000501 -0.000016414 0.000018523 0.000005233 -0.000001440 -0.000018083 -0.000000627 -0.000001661 -0.000014324 -0.000005927 -0.000002243 0.000013498 -0.000005699 -0.000000802 -0.000016741 0.000004426 0.000000909 0.000017304 0.000004761 -0.000000165 -0.000005984 -0.000010197 0.000036200 0.000005385 -0.000000512 0.000030530 -0.000010961 0.000005287 0.000000539 0.000010742 -0.000001572 -0.000000634 0.000001512 0.000001290 0.000000360 0.000000961 -0.000000753 -0.000001395 0.000001980 -0.000001929 0.000000895 -0.000001746 -0.000000891 0.000000230 -0.000001065 0.000000213 -0.000000388 -0.000001936 0.000001021 0.000000151 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5596,2.6799,.3363;-1.6414,2.633,.3279;1.6397,-2.6992,-.1475;-1.5613,-2.7461,-.156;3.4289,.1192,-1.0427;-3.4275,.0196,-1.0608;3.5188,-.0805,1.2043;-3.5235,-.1841,1.1855;1.3929,-.0139,.1081;-1.3946,-.0548,.1007;.6799,1.1797,.2086;-.7174,1.1592,.2049;.7157,-1.2269,-.0079;-.6816,-1.2473,-.0116;2.9004,.0032,.1664;-2.9023,-.0817,.151;4.8849,.147,-1.1184;-4.8833,.0055,-1.1441;5.1098,.2441,-2.1768;5.2885,-.7825,-.7174;5.2625,1.0028,-.5592;-5.1053,.098,-2.2036;-5.2885,.8491,-.5856;-5.2619,-.936,-.7469; Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C10H6Cl4O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5596,2.6799,.3363;-1.6414,2.633,.3279;1.6397,-2.6992,-.1475;-1.5613,-2.7461,-.156;3.4289,.1192,-1.0427;-3.4275,.0196,-1.0608;3.5188,-.0805,1.2043;-3.5235,-.1841,1.1855;1.3929,-.0139,.1081;-1.3946,-.0548,.1007;.6799,1.1797,.2086;-.7174,1.1592,.2049;.7157,-1.2269,-.0079;-.6816,-1.2473,-.0116;2.9004,.0032,.1664;-2.9023,-.0817,.151;4.8849,.147,-1.1184;-4.8833,.0055,-1.1441;5.1098,.2441,-2.1768;5.2885,-.7825,-.7174;5.2625,1.0028,-.5592;-5.1053,.098,-2.2036;-5.2885,.8491,-.5856;-5.2619,-.936,-.7469; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/chlorthaldimethy/gaussian/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction chlorthaldimethy CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 464 A 464 764 482 83 83 1898.1409902685 24 24 24 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 -0.0295798467 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.201358 0.000000 5.401414 6.278848 0.000000 6.278855 5.401418 3.201354 0.000000 3.457351 5.822841 3.456246 5.822168 0.000000 5.822446 3.456705 5.822574 3.456900 6.857132 0.000000 3.494525 5.895682 3.495126 5.896058 2.257584 7.306995 0.000000 5.895914 3.494882 5.895828 3.494778 7.306991 2.257588 7.043099 0.000000 2.708645 4.032594 2.708645 4.032599 2.342431 4.960246 2.392806 5.035971 0.000000 4.032599 2.708644 4.032596 2.708650 4.960242 2.342434 5.035972 2.392806 2.787905 0.000000 1.743849 2.741270 4.011701 4.535124 3.201185 4.452831 3.261772 4.525740 1.394033 2.416432 0.000000 2.741271 1.743848 4.535117 4.011706 4.453052 3.200869 4.525610 3.261956 2.416427 1.394036 1.397394 0.000000 4.011701 4.535116 1.743849 2.741273 3.200633 4.452893 3.262078 4.525702 1.394034 2.416429 2.416540 2.791481 0.000000 4.535122 4.011698 2.741273 1.743851 4.452663 3.200957 4.525832 3.261897 2.416433 1.394032 2.791486 2.416540 1.397398 0.000000 2.998548 5.250698 2.998495 5.250671 1.324617 6.445844 1.211026 6.506925 1.508705 4.295969 2.513309 3.798192 2.513282 3.798179 0.000000 5.250687 2.998520 5.250684 2.998529 6.445840 1.324625 6.506924 1.211024 4.295968 1.508704 3.798186 2.513297 3.798185 2.513294 5.803339 0.000000 4.425928 7.131870 4.424337 7.130868 1.458215 8.313543 2.704151 8.724550 3.704538 6.399934 4.528723 5.844716 4.528014 5.844174 2.368414 7.893243 0.000000 7.131282 4.424995 7.131465 4.425273 8.313543 1.458214 8.724550 2.704146 6.399935 3.704537 5.844402 4.528311 5.844491 4.528427 7.893244 2.368414 9.769188 0.000000 4.985196 7.586686 4.982192 7.584684 2.031521 8.612802 3.750699 9.274743 4.370549 6.898061 5.117545 6.361223 5.116214 6.360161 3.229498 8.349686 1.086372 10.049051 0.000000 5.196464 7.796269 4.160833 7.147795 2.092129 8.759584 2.705071 9.034960 4.055569 6.772274 5.093860 6.379006 4.648850 6.029610 2.664869 8.266465 1.089821 10.211185 1.793198 0.000000 4.162445 7.148999 5.196111 7.796261 2.092107 8.759851 2.706281 9.035862 4.056208 6.772892 4.649908 6.030552 5.094061 6.379298 2.665587 8.267090 1.089824 10.211458 1.793194 1.792525 0.000000 7.585446 4.983337 7.585943 4.984059 8.612808 2.031519 9.274749 3.750695 6.898068 4.370551 6.360575 5.116728 6.360822 5.117039 8.349692 3.229501 10.049056 1.086372 10.216127 10.536386 10.536347 0.000000 7.148318 4.161528 7.796228 5.196248 8.759780 2.092127 9.035270 2.705440 6.772517 4.055799 6.030005 4.649289 6.379094 5.093894 8.266719 2.665103 10.211427 1.089821 10.536626 10.702888 10.552140 1.793194 0.000000 7.796304 5.196330 7.148479 4.161751 8.759649 2.092109 9.035549 2.705899 6.772647 4.055973 6.379210 5.094024 6.030156 4.649466 8.266834 2.665350 10.211212 1.089823 10.536094 10.551630 10.703226 1.793198 1.792524 0.000000 C10H6Cl4O4 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 0 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6003,2.701,-.1304;1.601,2.7006,-.1305;-1.601,-2.7004,-.1307;1.6003,-2.7008,-.1307;-3.4286,-.0002,1.0159;3.4286,-.0003,1.0159;-3.5215,.001,-1.2397;3.5215,-.0004,-1.2397;-1.394,.0003,-.1448;1.394,-.0001,-.1448;-.6985,1.2084,-.1389;.6989,1.2083,-.1389;-.6989,-1.2081,-.139;.6985,-1.2083,-.139;-2.9017,.0004,-.1994;2.9017,-.0003,-.1994;-4.8846,-.0006,1.0958;4.8846,-.0004,1.0957;-5.1081,-.0021,2.1589;-5.2758,-.8963,.6136;-5.2761,.8962,.6161;5.1081,0,2.1589;5.276,.8957,.6145;5.2759,-.8969,.6152; 0.4142212 0.2229049 0.1562584 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 464 RedAO= T EigKep= 1.29D-06 NBF= 464 NBsUse= 461 1.00D-06 EigRej= 4.62D-07 NBFU= 461 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= 473 473 473 473 473 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2526.68651812654 -2526.68651812661 -0.000000000076 -2526.68651813 2 2.519770063061e+03 -9.774739638445e+03 2.830158441969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324147318 LenY= 11323914512 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. PT204.900S 2023-02-26T11:13:07.000 -101.58539 -101.58539 -101.58539 -101.58539 -19.19765 -19.19765 -19.14657 -19.14657 -10.34174 -10.34174 -10.28475 -10.28473 -10.28422 -10.28421 -10.24600 -10.24599 -10.22627 -10.22627 -9.49995 -9.49995 -9.49995 -9.49995 -7.26489 -7.26489 -7.26489 -7.26489 -7.25464 -7.25464 -7.25464 -7.25464 -7.25415 -7.25415 -7.25415 -7.25415 -1.14076 -1.14068 -1.05451 -1.05448 -0.96555 -0.92761 -0.90077 -0.88508 -0.85076 -0.80806 -0.76504 -0.75014 -0.73705 -0.68570 -0.63705 -0.60239 -0.58739 -0.56987 -0.55910 -0.55339 -0.51288 -0.51085 -0.50322 -0.49260 -0.48845 -0.48463 -0.47698 -0.46305 -0.43918 -0.43829 -0.42770 -0.41665 -0.41082 -0.41041 -0.38455 -0.38033 -0.37946 -0.36882 -0.36475 -0.35372 -0.34259 -0.33741 -0.33500 -0.33441 -0.33244 -0.32574 -0.31794 -0.28432 -0.27056 -0.06723 -0.06160 -0.04623 -0.03621 -0.03416 -0.01051 0.00027 0.00374 0.02045 0.02522 0.02763 0.02787 0.03693 0.03888 0.04551 0.05061 0.05891 0.06214 0.06603 0.07078 0.07203 0.07345 0.08540 0.08653 0.08824 0.09239 0.09331 0.09938 0.10074 0.10714 0.10954 0.11548 0.12158 0.12953 0.13078 0.13232 0.13733 0.13848 0.14025 0.15245 0.15351 0.15969 0.16384 0.16670 0.17061 0.17383 0.17795 0.18396 0.18474 0.19123 0.19324 0.19888 0.20374 0.20545 0.20849 0.21921 0.22251 0.22473 0.22652 0.23117 0.23408 0.23471 0.23577 0.24940 0.25335 0.25847 0.25988 0.26584 0.27715 0.27772 0.27926 0.28228 0.28619 0.28679 0.29192 0.29362 0.29652 0.29974 0.30089 0.30805 0.30988 0.31816 0.32107 0.33487 0.34785 0.35466 0.35757 0.36804 0.37452 0.37795 0.40699 0.40767 0.41067 0.41774 0.42066 0.42792 0.44207 0.44927 0.45097 0.45802 0.46193 0.46201 0.46390 0.46480 0.46800 0.47949 0.48412 0.48458 0.49117 0.49590 0.51273 0.51328 0.53140 0.54260 0.54884 0.55565 0.55766 0.56760 0.58639 0.59096 0.60229 0.60677 0.61102 0.62028 0.63170 0.63480 0.63630 0.63651 0.64587 0.65235 0.66222 0.68153 0.68260 0.68693 0.69519 0.70406 0.73008 0.73516 0.73568 0.78302 0.79190 0.80531 0.81114 0.82183 0.83168 0.83431 0.83747 0.84311 0.84322 0.84768 0.84801 0.86515 0.86852 0.87414 0.88481 0.90685 0.91049 0.91516 0.91925 0.94044 0.94261 0.94296 0.94784 0.97245 0.97944 0.98032 0.98209 0.99641 1.03560 1.04735 1.05430 1.05482 1.06348 1.07400 1.08269 1.10515 1.12843 1.14290 1.15624 1.15778 1.16045 1.19493 1.19979 1.21697 1.22974 1.23565 1.23998 1.25097 1.26665 1.27131 1.28145 1.28801 1.28960 1.29218 1.29474 1.33181 1.33588 1.35213 1.36533 1.37576 1.39643 1.40406 1.42595 1.43894 1.44387 1.44815 1.44831 1.49468 1.50683 1.51557 1.51836 1.54483 1.56092 1.56771 1.58295 1.62551 1.64401 1.65122 1.65908 1.67816 1.68272 1.69801 1.70510 1.70767 1.71805 1.73689 1.76573 1.77287 1.77670 1.80619 1.82049 1.84560 1.84927 1.87197 1.87667 1.88717 1.91832 1.92360 1.95018 1.96873 2.01995 2.04078 2.08738 2.11455 2.11780 2.11833 2.13024 2.14483 2.19896 2.20140 2.22912 2.24686 2.26661 2.27378 2.27514 2.27834 2.31546 2.34754 2.35415 2.40134 2.41317 2.43103 2.43566 2.44813 2.45686 2.46593 2.48568 2.49304 2.51086 2.51519 2.51873 2.52725 2.54755 2.55841 2.59695 2.61138 2.61236 2.61573 2.62316 2.62440 2.72043 2.73998 2.77625 2.79318 2.79868 2.80052 2.83459 2.84679 2.85687 2.85904 2.87592 2.90034 2.97761 2.99374 3.01463 3.03361 3.04335 3.06012 3.07163 3.10219 3.10765 3.12841 3.16599 3.19547 3.20209 3.20826 3.22832 3.25097 3.25786 3.26114 3.35254 3.35613 3.41384 3.50455 3.51402 3.55613 3.55780 3.70247 3.75782 3.78423 3.78760 3.83719 3.84086 3.88933 3.91494 3.99558 4.01181 4.05027 4.08637 4.12247 4.26197 4.82365 4.96913 4.98719 5.08199 5.10645 5.17921 5.20058 5.34375 5.37508 5.58090 5.59859 5.82436 5.83267 9.78301 9.78645 9.80702 9.80734 23.29648 23.78656 23.79883 23.80982 23.85552 23.91336 23.92657 23.93497 24.02127 24.05865 25.79124 25.80673 25.86656 25.91620 26.09433 26.17550 26.29469 26.37057 26.51824 26.63181 26.73877 27.01307 49.87552 49.88981 49.96704 49.97199 215.77708 215.78609 215.80611 215.80743 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 Cl Cl Cl Cl O O O O C C C C C C C C C C H H H H H H 0.716995 0.717004 0.716999 0.716992 0.044553 0.044547 -0.226896 -0.226889 -0.094883 -0.094890 0.175815 0.175597 0.175455 0.175671 -1.835805 -1.835807 -0.244877 -0.244876 0.186575 0.193029 0.193045 0.186575 0.193031 0.193041 -0.00000 -0.0000 -0.0021 5.5145 5.5145 -102.4140 -129.2285 -137.3241 0.0097 -0.0004 0.0010 20.5749 -6.2397 -14.3352 0.0097 -0.0004 0.0010 -0.0012 -0.0013 20.7003 -0.0001 -0.0481 125.2888 -0.0002 -0.0077 0.6683 -0.0139 -4117.1581 -2455.5312 -442.3385 0.1855 -0.0060 -0.0264 0.0089 -0.0011 -0.0112 -1230.0434 -977.9575 -509.5219 -0.0082 -0.0002 0.0497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-02-26T00:00:00.000 0 Wavefunction chlorthaldimethyCONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2526.6865181 RMSD=3.087e-10 Dipole=0.0029142,0.1936953,-2.1609157 Quadrupole=15.2927998,-4.6832829,-10.6095169,0.2813282,0.059743,0.5374168 PG=C01 [X(C10H6Cl4O4)] 0 1.5596461583 2.679919533 0.3363419549 0 -1.641357364 2.6330402321 0.3278883237 0 1.6396957165 -2.6991881107 -0.1474649863 0 -1.5613040549 -2.7460624288 -0.1560146184 0 3.4288904616 0.1191503912 -1.0426654365 0 -3.4274946802 0.0195957645 -1.0607916733 0 3.5188456128 -0.0805042172 1.2042726132 0 -3.5234664446 -0.1841039997 1.1855382523 0 1.3929476006 -0.0139375203 0.1080768007 0 -1.3946484988 -0.0547581706 0.1006759029 0 0.6798715507 1.1796875303 0.2086309929 0 -0.717367229 1.1592271686 0.2049144707 0 0.7156848046 -1.2268683404 -0.0078695672 0 -0.6815580556 -1.2473300286 -0.0115736576 0 2.9004258465 0.0032191929 0.1664232583 0 -2.9022709744 -0.0817224895 0.1510274855 0 4.8848727409 0.1470278329 -1.118361767 0 -4.8832567501 0.0055327897 -1.1441426382 0 5.1097509004 0.2440942189 -2.1767621476 0 5.2885279351 -0.782491627 -0.7174061329 0 5.2625348634 1.002849357 -0.5592044269 0 -5.1052960416 0.097973021 -2.2035561872 0 -5.288451757 0.8490514746 -0.5855694289 0 -5.2619445375 -0.936003428 -0.74687714 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C10H6Cl4O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5596,2.6799,.3363;-1.6414,2.633,.3279;1.6397,-2.6992,-.1475;-1.5613,-2.7461,-.156;3.4289,.1192,-1.0427;-3.4275,.0196,-1.0608;3.5188,-.0805,1.2043;-3.5235,-.1841,1.1855;1.3929,-.0139,.1081;-1.3946,-.0548,.1007;.6799,1.1797,.2086;-.7174,1.1592,.2049;.7157,-1.2269,-.0079;-.6816,-1.2473,-.0116;2.9004,.0032,.1664;-2.9023,-.0817,.151;4.8849,.147,-1.1184;-4.8833,.0055,-1.1441;5.1098,.2441,-2.1768;5.2885,-.7825,-.7174;5.2625,1.0028,-.5592;-5.1053,.098,-2.2036;-5.2885,.8491,-.5856;-5.2619,-.936,-.7469; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/chlorthaldimethy/gaussian/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum chlorthaldimethy CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 464 A 464 764 482 83 83 1898.1409902685 24 24 24 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 -0.0295798467 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.201358 0.000000 5.401414 6.278848 0.000000 6.278855 5.401418 3.201354 0.000000 3.457351 5.822841 3.456246 5.822168 0.000000 5.822446 3.456705 5.822574 3.456900 6.857132 0.000000 3.494525 5.895682 3.495126 5.896058 2.257584 7.306995 0.000000 5.895914 3.494882 5.895828 3.494778 7.306991 2.257588 7.043099 0.000000 2.708645 4.032594 2.708645 4.032599 2.342431 4.960246 2.392806 5.035971 0.000000 4.032599 2.708644 4.032596 2.708650 4.960242 2.342434 5.035972 2.392806 2.787905 0.000000 1.743849 2.741270 4.011701 4.535124 3.201185 4.452831 3.261772 4.525740 1.394033 2.416432 0.000000 2.741271 1.743848 4.535117 4.011706 4.453052 3.200869 4.525610 3.261956 2.416427 1.394036 1.397394 0.000000 4.011701 4.535116 1.743849 2.741273 3.200633 4.452893 3.262078 4.525702 1.394034 2.416429 2.416540 2.791481 0.000000 4.535122 4.011698 2.741273 1.743851 4.452663 3.200957 4.525832 3.261897 2.416433 1.394032 2.791486 2.416540 1.397398 0.000000 2.998548 5.250698 2.998495 5.250671 1.324617 6.445844 1.211026 6.506925 1.508705 4.295969 2.513309 3.798192 2.513282 3.798179 0.000000 5.250687 2.998520 5.250684 2.998529 6.445840 1.324625 6.506924 1.211024 4.295968 1.508704 3.798186 2.513297 3.798185 2.513294 5.803339 0.000000 4.425928 7.131870 4.424337 7.130868 1.458215 8.313543 2.704151 8.724550 3.704538 6.399934 4.528723 5.844716 4.528014 5.844174 2.368414 7.893243 0.000000 7.131282 4.424995 7.131465 4.425273 8.313543 1.458214 8.724550 2.704146 6.399935 3.704537 5.844402 4.528311 5.844491 4.528427 7.893244 2.368414 9.769188 0.000000 4.985196 7.586686 4.982192 7.584684 2.031521 8.612802 3.750699 9.274743 4.370549 6.898061 5.117545 6.361223 5.116214 6.360161 3.229498 8.349686 1.086372 10.049051 0.000000 5.196464 7.796269 4.160833 7.147795 2.092129 8.759584 2.705071 9.034960 4.055569 6.772274 5.093860 6.379006 4.648850 6.029610 2.664869 8.266465 1.089821 10.211185 1.793198 0.000000 4.162445 7.148999 5.196111 7.796261 2.092107 8.759851 2.706281 9.035862 4.056208 6.772892 4.649908 6.030552 5.094061 6.379298 2.665587 8.267090 1.089824 10.211458 1.793194 1.792525 0.000000 7.585446 4.983337 7.585943 4.984059 8.612808 2.031519 9.274749 3.750695 6.898068 4.370551 6.360575 5.116728 6.360822 5.117039 8.349692 3.229501 10.049056 1.086372 10.216127 10.536386 10.536347 0.000000 7.148318 4.161528 7.796228 5.196248 8.759780 2.092127 9.035270 2.705440 6.772517 4.055799 6.030005 4.649289 6.379094 5.093894 8.266719 2.665103 10.211427 1.089821 10.536626 10.702888 10.552140 1.793194 0.000000 7.796304 5.196330 7.148479 4.161751 8.759649 2.092109 9.035549 2.705899 6.772647 4.055973 6.379210 5.094024 6.030156 4.649466 8.266834 2.665350 10.211212 1.089823 10.536094 10.551630 10.703226 1.793198 1.792524 0.000000 C10H6Cl4O4 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 0 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6003,2.701,-.1304;1.601,2.7006,-.1305;-1.601,-2.7004,-.1307;1.6003,-2.7008,-.1307;-3.4286,-.0002,1.0159;3.4286,-.0003,1.0159;-3.5215,.001,-1.2397;3.5215,-.0004,-1.2397;-1.394,.0003,-.1448;1.394,-.0001,-.1448;-.6985,1.2084,-.1389;.6989,1.2083,-.1389;-.6989,-1.2081,-.139;.6985,-1.2083,-.139;-2.9017,.0004,-.1994;2.9017,-.0003,-.1994;-4.8846,-.0006,1.0958;4.8846,-.0004,1.0957;-5.1081,-.0021,2.1589;-5.2758,-.8963,.6136;-5.2761,.8962,.6161;5.1081,0,2.1589;5.276,.8957,.6145;5.2759,-.8969,.6152; 0.4142212 0.2229049 0.1562584 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 464 RedAO= T EigKep= 1.29D-06 NBF= 464 NBsUse= 461 1.00D-06 EigRej= 4.62D-07 NBFU= 461 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= 473 473 473 473 473 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2526.68651812655 -2526.68651812653 0.000000000015 -2526.68651813 2 2.519770063061e+03 -9.774739638444e+03 2.830158441969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324147318 LenY= 11323914512 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 4.6606 266.03 0.0242 0.000 82 85 0.36488 83 84 0.60273 -2526.51524497 2 Singlet-A 5.0992 243.14 0.0000 0.000 83 86 0.70179 3 Singlet-A 5.2479 236.26 0.0374 0.000 82 84 -0.41713 83 85 0.56681 4 Singlet-A 5.5004 225.41 0.0064 0.000 82 86 0.69890 5 Singlet-A 5.5676 222.69 0.0086 0.000 83 87 0.69672 6 Singlet-A 5.5698 222.60 0.0002 0.000 83 88 0.69690 7 Singlet-A 5.5774 222.30 0.0201 0.000 80 87 -0.19920 81 88 0.29492 82 85 -0.11514 82 87 0.58777 8 Singlet-A 5.6111 220.96 0.0000 0.000 80 88 -0.19442 81 87 0.31998 82 88 0.58959 9 Singlet-A 5.6564 219.19 0.6058 0.000 80 84 -0.15950 82 84 0.53432 83 85 0.40134 83 87 -0.10307 10 Singlet-A 5.7293 216.41 0.5774 0.000 82 85 0.57555 82 87 0.16471 83 84 -0.33852 PT5929.300S 2023-02-26T11:25:30.000 -101.58539 -101.58539 -101.58539 -101.58539 -19.19765 -19.19765 -19.14657 -19.14657 -10.34174 -10.34174 -10.28475 -10.28473 -10.28422 -10.28421 -10.24600 -10.24599 -10.22627 -10.22627 -9.49995 -9.49995 -9.49995 -9.49995 -7.26489 -7.26489 -7.26489 -7.26489 -7.25464 -7.25464 -7.25464 -7.25464 -7.25415 -7.25415 -7.25415 -7.25415 -1.14076 -1.14068 -1.05451 -1.05448 -0.96555 -0.92761 -0.90077 -0.88508 -0.85076 -0.80806 -0.76504 -0.75014 -0.73705 -0.68570 -0.63705 -0.60239 -0.58739 -0.56987 -0.55910 -0.55339 -0.51288 -0.51085 -0.50322 -0.49260 -0.48845 -0.48463 -0.47698 -0.46305 -0.43918 -0.43829 -0.42770 -0.41665 -0.41082 -0.41041 -0.38455 -0.38033 -0.37946 -0.36882 -0.36475 -0.35372 -0.34259 -0.33741 -0.33500 -0.33441 -0.33244 -0.32574 -0.31794 -0.28432 -0.27056 -0.06723 -0.06160 -0.04623 -0.03621 -0.03416 -0.01051 0.00027 0.00374 0.02045 0.02522 0.02763 0.02787 0.03693 0.03888 0.04551 0.05061 0.05891 0.06214 0.06603 0.07078 0.07203 0.07345 0.08540 0.08653 0.08824 0.09239 0.09331 0.09938 0.10074 0.10714 0.10954 0.11548 0.12158 0.12953 0.13078 0.13232 0.13733 0.13848 0.14025 0.15245 0.15351 0.15969 0.16384 0.16670 0.17061 0.17383 0.17795 0.18396 0.18474 0.19123 0.19324 0.19888 0.20374 0.20545 0.20849 0.21921 0.22251 0.22473 0.22652 0.23117 0.23408 0.23471 0.23577 0.24940 0.25335 0.25847 0.25988 0.26584 0.27715 0.27772 0.27926 0.28228 0.28619 0.28679 0.29192 0.29362 0.29652 0.29974 0.30089 0.30805 0.30988 0.31816 0.32107 0.33487 0.34785 0.35466 0.35757 0.36804 0.37452 0.37795 0.40699 0.40767 0.41067 0.41774 0.42066 0.42792 0.44207 0.44927 0.45097 0.45802 0.46193 0.46201 0.46390 0.46480 0.46800 0.47949 0.48412 0.48458 0.49117 0.49590 0.51273 0.51328 0.53140 0.54260 0.54884 0.55565 0.55766 0.56760 0.58639 0.59096 0.60229 0.60677 0.61102 0.62028 0.63170 0.63480 0.63630 0.63651 0.64587 0.65235 0.66222 0.68153 0.68260 0.68693 0.69519 0.70406 0.73008 0.73516 0.73568 0.78302 0.79190 0.80531 0.81114 0.82183 0.83168 0.83431 0.83747 0.84311 0.84322 0.84768 0.84801 0.86515 0.86852 0.87414 0.88481 0.90685 0.91049 0.91516 0.91925 0.94044 0.94261 0.94296 0.94784 0.97245 0.97944 0.98032 0.98209 0.99641 1.03560 1.04735 1.05430 1.05482 1.06348 1.07400 1.08269 1.10515 1.12843 1.14290 1.15624 1.15778 1.16045 1.19493 1.19979 1.21697 1.22974 1.23565 1.23998 1.25097 1.26665 1.27131 1.28145 1.28801 1.28960 1.29218 1.29474 1.33181 1.33588 1.35213 1.36533 1.37576 1.39643 1.40406 1.42595 1.43894 1.44387 1.44815 1.44831 1.49468 1.50683 1.51557 1.51836 1.54483 1.56092 1.56771 1.58295 1.62551 1.64401 1.65122 1.65908 1.67816 1.68272 1.69801 1.70510 1.70767 1.71805 1.73689 1.76573 1.77287 1.77670 1.80619 1.82049 1.84560 1.84927 1.87197 1.87667 1.88717 1.91832 1.92360 1.95018 1.96873 2.01995 2.04078 2.08738 2.11455 2.11780 2.11833 2.13024 2.14483 2.19896 2.20140 2.22912 2.24686 2.26661 2.27378 2.27514 2.27834 2.31546 2.34754 2.35415 2.40134 2.41317 2.43103 2.43566 2.44813 2.45686 2.46593 2.48568 2.49304 2.51086 2.51519 2.51873 2.52725 2.54755 2.55841 2.59695 2.61138 2.61236 2.61573 2.62316 2.62440 2.72043 2.73998 2.77625 2.79318 2.79868 2.80052 2.83459 2.84679 2.85687 2.85904 2.87592 2.90034 2.97761 2.99374 3.01463 3.03361 3.04335 3.06012 3.07163 3.10219 3.10765 3.12841 3.16599 3.19547 3.20209 3.20826 3.22832 3.25097 3.25786 3.26114 3.35254 3.35613 3.41384 3.50455 3.51402 3.55613 3.55780 3.70247 3.75782 3.78423 3.78760 3.83719 3.84086 3.88933 3.91494 3.99558 4.01181 4.05027 4.08637 4.12247 4.26197 4.82365 4.96913 4.98719 5.08199 5.10645 5.17921 5.20058 5.34375 5.37508 5.58090 5.59859 5.82436 5.83267 9.78301 9.78645 9.80702 9.80734 23.29648 23.78656 23.79883 23.80982 23.85552 23.91336 23.92657 23.93497 24.02127 24.05865 25.79124 25.80673 25.86656 25.91620 26.09433 26.17550 26.29469 26.37057 26.51824 26.63181 26.73877 27.01307 49.87552 49.88981 49.96704 49.97199 215.77708 215.78609 215.80611 215.80743 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 Cl Cl Cl Cl O O O O C C C C C C C C C C H H H H H H 0.716995 0.717004 0.716999 0.716992 0.044553 0.044547 -0.226896 -0.226889 -0.094883 -0.094890 0.175815 0.175597 0.175455 0.175671 -1.835805 -1.835807 -0.244877 -0.244876 0.186575 0.193029 0.193045 0.186575 0.193031 0.193041 -0.00000 -0.0000 -0.0021 5.5145 5.5145 -102.4140 -129.2285 -137.3241 0.0097 -0.0004 0.0010 20.5749 -6.2397 -14.3352 0.0097 -0.0004 0.0010 -0.0012 -0.0013 20.7003 -0.0001 -0.0481 125.2888 -0.0002 -0.0077 0.6683 -0.0139 -4117.1581 -2455.5312 -442.3385 0.1855 -0.0060 -0.0264 0.0089 -0.0011 -0.0112 -1230.0434 -977.9575 -509.5219 -0.0082 -0.0002 0.0497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-02-26T00:00:00.000 0 Electronic spectrum chlorthaldimethy CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2526.6865181 RMSD=2.232e-10 PG=C01 [X(C10H6Cl4O4)] 0 1.5596461583 2.679919533 0.3363419549 0 -1.641357364 2.6330402321 0.3278883237 0 1.6396957165 -2.6991881107 -0.1474649863 0 -1.5613040549 -2.7460624288 -0.1560146184 0 3.4288904616 0.1191503912 -1.0426654365 0 -3.4274946802 0.0195957645 -1.0607916733 0 3.5188456128 -0.0805042172 1.2042726132 0 -3.5234664446 -0.1841039997 1.1855382523 0 1.3929476006 -0.0139375203 0.1080768007 0 -1.3946484988 -0.0547581706 0.1006759029 0 0.6798715507 1.1796875303 0.2086309929 0 -0.717367229 1.1592271686 0.2049144707 0 0.7156848046 -1.2268683404 -0.0078695672 0 -0.6815580556 -1.2473300286 -0.0115736576 0 2.9004258465 0.0032191929 0.1664232583 0 -2.9022709744 -0.0817224895 0.1510274855 0 4.8848727409 0.1470278329 -1.118361767 0 -4.8832567501 0.0055327897 -1.1441426382 0 5.1097509004 0.2440942189 -2.1767621476 0 5.2885279351 -0.782491627 -0.7174061329 0 5.2625348634 1.002849357 -0.5592044269 0 -5.1052960416 0.097973021 -2.2035561872 0 -5.288451757 0.8490514746 -0.5855694289 0 -5.2619445375 -0.936003428 -0.74687714 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C10H6Cl4O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5596,2.6799,.3363;-1.6414,2.633,.3279;1.6397,-2.6992,-.1475;-1.5613,-2.7461,-.156;3.4289,.1192,-1.0427;-3.4275,.0196,-1.0608;3.5188,-.0805,1.2043;-3.5235,-.1841,1.1855;1.3929,-.0139,.1081;-1.3946,-.0548,.1007;.6799,1.1797,.2086;-.7174,1.1592,.2049;.7157,-1.2269,-.0079;-.6816,-1.2473,-.0116;2.9004,.0032,.1664;-2.9023,-.0817,.151;4.8849,.147,-1.1184;-4.8833,.0055,-1.1441;5.1098,.2441,-2.1768;5.2885,-.7825,-.7174;5.2625,1.0028,-.5592;-5.1053,.098,-2.2036;-5.2885,.8491,-.5856;-5.2619,-.936,-.7469; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/chlorthaldimethy/gaussian/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point chlorthaldimethy CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 896 A 788 A 788 1178 896 83 83 1898.1409902685 24 24 24 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 -0.0295798467 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.201358 0.000000 5.401414 6.278848 0.000000 6.278855 5.401418 3.201354 0.000000 3.457351 5.822841 3.456246 5.822168 0.000000 5.822446 3.456705 5.822574 3.456900 6.857132 0.000000 3.494525 5.895682 3.495126 5.896058 2.257584 7.306995 0.000000 5.895914 3.494882 5.895828 3.494778 7.306991 2.257588 7.043099 0.000000 2.708645 4.032594 2.708645 4.032599 2.342431 4.960246 2.392806 5.035971 0.000000 4.032599 2.708644 4.032596 2.708650 4.960242 2.342434 5.035972 2.392806 2.787905 0.000000 1.743849 2.741270 4.011701 4.535124 3.201185 4.452831 3.261772 4.525740 1.394033 2.416432 0.000000 2.741271 1.743848 4.535117 4.011706 4.453052 3.200869 4.525610 3.261956 2.416427 1.394036 1.397394 0.000000 4.011701 4.535116 1.743849 2.741273 3.200633 4.452893 3.262078 4.525702 1.394034 2.416429 2.416540 2.791481 0.000000 4.535122 4.011698 2.741273 1.743851 4.452663 3.200957 4.525832 3.261897 2.416433 1.394032 2.791486 2.416540 1.397398 0.000000 2.998548 5.250698 2.998495 5.250671 1.324617 6.445844 1.211026 6.506925 1.508705 4.295969 2.513309 3.798192 2.513282 3.798179 0.000000 5.250687 2.998520 5.250684 2.998529 6.445840 1.324625 6.506924 1.211024 4.295968 1.508704 3.798186 2.513297 3.798185 2.513294 5.803339 0.000000 4.425928 7.131870 4.424337 7.130868 1.458215 8.313543 2.704151 8.724550 3.704538 6.399934 4.528723 5.844716 4.528014 5.844174 2.368414 7.893243 0.000000 7.131282 4.424995 7.131465 4.425273 8.313543 1.458214 8.724550 2.704146 6.399935 3.704537 5.844402 4.528311 5.844491 4.528427 7.893244 2.368414 9.769188 0.000000 4.985196 7.586686 4.982192 7.584684 2.031521 8.612802 3.750699 9.274743 4.370549 6.898061 5.117545 6.361223 5.116214 6.360161 3.229498 8.349686 1.086372 10.049051 0.000000 5.196464 7.796269 4.160833 7.147795 2.092129 8.759584 2.705071 9.034960 4.055569 6.772274 5.093860 6.379006 4.648850 6.029610 2.664869 8.266465 1.089821 10.211185 1.793198 0.000000 4.162445 7.148999 5.196111 7.796261 2.092107 8.759851 2.706281 9.035862 4.056208 6.772892 4.649908 6.030552 5.094061 6.379298 2.665587 8.267090 1.089824 10.211458 1.793194 1.792525 0.000000 7.585446 4.983337 7.585943 4.984059 8.612808 2.031519 9.274749 3.750695 6.898068 4.370551 6.360575 5.116728 6.360822 5.117039 8.349692 3.229501 10.049056 1.086372 10.216127 10.536386 10.536347 0.000000 7.148318 4.161528 7.796228 5.196248 8.759780 2.092127 9.035270 2.705440 6.772517 4.055799 6.030005 4.649289 6.379094 5.093894 8.266719 2.665103 10.211427 1.089821 10.536626 10.702888 10.552140 1.793194 0.000000 7.796304 5.196330 7.148479 4.161751 8.759649 2.092109 9.035549 2.705899 6.772647 4.055973 6.379210 5.094024 6.030156 4.649466 8.266834 2.665350 10.211212 1.089823 10.536094 10.551630 10.703226 1.793198 1.792524 0.000000 C10H6Cl4O4 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 0 325.9165999999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;2;3;4;5;6;7;8;19;20;21;22;23;24/rA:24nCl0Cl0Cl0Cl0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6003,2.701,-.1304;1.601,2.7006,-.1305;-1.601,-2.7004,-.1307;1.6003,-2.7008,-.1307;-3.4286,-.0002,1.0159;3.4286,-.0003,1.0159;-3.5215,.001,-1.2397;3.5215,-.0004,-1.2397;-1.394,.0003,-.1448;1.394,-.0001,-.1448;-.6985,1.2084,-.1389;.6989,1.2083,-.1389;-.6989,-1.2081,-.139;.6985,-1.2083,-.139;-2.9017,.0004,-.1994;2.9017,-.0003,-.1994;-4.8846,-.0006,1.0958;4.8846,-.0004,1.0957;-5.1081,-.0021,2.1589;-5.2758,-.8963,.6136;-5.2761,.8962,.6161;5.1081,0,2.1589;5.276,.8957,.6145;5.2759,-.8969,.6152; 0.4142212 0.2229049 0.1562584 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= 788 RedAO= T EigKep= 1.01D-06 NBF= 788 NBsUse= 783 1.00D-06 EigRej= 8.01D-07 NBFU= 783 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= 878 878 878 878 878 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -2526.68830031199 -2526.72263385823 -0.034333546239 -2526.75676932960 -0.034135471363 -2526.75754208667 -0.000772757071 -2526.75762257025 -0.000080483587 -2526.75762629965 -0.000003729398 -2526.75762748807 -0.000001188419 -2526.75762752197 -0.000000033898 -2526.75762752453 -0.000000002561 -2526.75762752495 -0.000000000422 -2526.75762752489 0.000000000064 -2526.75762752500 -0.000000000116 -2526.75762753 12 2.519476335296e+03 -9.774982194878e+03 2.830623616769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323000154 LenY= 11322196442 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. PT5636S 2023-02-26T11:37:16.000 -101.58271 -101.58271 -101.58271 -101.58271 -19.19641 -19.19641 -19.14403 -19.14403 -10.33758 -10.33758 -10.28172 -10.28168 -10.28122 -10.28121 -10.24309 -10.24306 -10.22405 -10.22405 -9.49745 -9.49743 -9.49740 -9.49740 -7.26159 -7.26159 -7.26158 -7.26158 -7.25255 -7.25255 -7.25255 -7.25255 -7.25201 -7.25201 -7.25201 -7.25201 -1.13609 -1.13600 -1.05011 -1.05008 -0.96113 -0.92317 -0.89668 -0.88112 -0.84728 -0.80483 -0.76195 -0.74712 -0.73425 -0.68268 -0.63409 -0.60015 -0.58507 -0.56631 -0.55640 -0.55063 -0.51060 -0.50853 -0.50151 -0.49093 -0.48547 -0.48193 -0.47380 -0.46157 -0.43731 -0.43548 -0.42559 -0.41524 -0.40942 -0.40805 -0.38340 -0.37912 -0.37824 -0.36795 -0.36311 -0.35218 -0.34096 -0.33625 -0.33395 -0.33320 -0.33096 -0.32396 -0.31616 -0.28286 -0.26906 -0.06723 -0.06285 -0.04682 -0.03408 -0.03140 -0.01186 -0.00168 0.00255 0.01797 0.02375 0.02460 0.02686 0.03644 0.03764 0.04335 0.04910 0.05773 0.06063 0.06166 0.06857 0.06962 0.07032 0.08167 0.08418 0.08518 0.08941 0.09015 0.09806 0.09999 0.10327 0.10691 0.11224 0.12008 0.12883 0.12906 0.12987 0.13455 0.13681 0.13991 0.14966 0.15055 0.15412 0.15852 0.15944 0.16438 0.16978 0.16998 0.17144 0.17444 0.17779 0.18490 0.19173 0.19302 0.19520 0.20044 0.20194 0.20450 0.21091 0.21287 0.21725 0.22394 0.22478 0.22638 0.22832 0.23622 0.23622 0.24621 0.24739 0.26526 0.26596 0.26632 0.26778 0.27259 0.27321 0.27602 0.28238 0.28568 0.28629 0.29176 0.29245 0.29595 0.30204 0.30370 0.30568 0.32253 0.32279 0.32301 0.32363 0.33005 0.33330 0.33988 0.34220 0.34685 0.34959 0.35434 0.35473 0.36621 0.36934 0.36990 0.37456 0.37588 0.37937 0.38417 0.39120 0.39464 0.40236 0.40715 0.40770 0.41315 0.41700 0.42687 0.42899 0.43000 0.43080 0.43486 0.44510 0.45132 0.46085 0.46100 0.46280 0.47380 0.47390 0.47668 0.48130 0.48243 0.48612 0.48952 0.51003 0.51554 0.52627 0.52834 0.52960 0.53043 0.54226 0.54280 0.54571 0.54596 0.55214 0.55830 0.56895 0.58055 0.58069 0.58150 0.58530 0.58617 0.59431 0.60713 0.62353 0.62437 0.63372 0.63642 0.64480 0.65082 0.65152 0.65397 0.66413 0.66416 0.66662 0.66751 0.68277 0.68417 0.69358 0.69718 0.70530 0.70768 0.71002 0.71850 0.72300 0.73408 0.74473 0.74505 0.75164 0.76072 0.77514 0.80312 0.80350 0.80540 0.81499 0.82533 0.83036 0.83752 0.85693 0.85928 0.86658 0.86761 0.88583 0.89562 0.90233 0.90874 0.92953 0.93174 0.93580 0.93801 0.94692 0.95098 0.95923 0.96335 0.96768 0.98020 0.98763 0.99213 1.00513 1.01222 1.01543 1.01566 1.01625 1.03043 1.04077 1.05427 1.06123 1.06245 1.06357 1.07258 1.07936 1.08364 1.08742 1.09539 1.09551 1.10398 1.10739 1.11337 1.12057 1.12230 1.12263 1.12395 1.12470 1.14169 1.14790 1.14882 1.15439 1.16009 1.16618 1.16921 1.17541 1.18506 1.19420 1.20256 1.20739 1.20969 1.22235 1.22372 1.22708 1.23512 1.24605 1.24912 1.24977 1.25221 1.25517 1.26221 1.28358 1.29589 1.29778 1.29842 1.31072 1.31703 1.33462 1.33841 1.34235 1.34420 1.34485 1.34568 1.34640 1.34968 1.35933 1.36952 1.37855 1.38774 1.39103 1.39520 1.39921 1.40450 1.41981 1.42507 1.43999 1.44618 1.46264 1.46599 1.47948 1.48008 1.48301 1.51310 1.52375 1.53050 1.53445 1.53939 1.55372 1.55836 1.59141 1.59412 1.61081 1.61707 1.62109 1.62623 1.63676 1.64163 1.66783 1.67225 1.67595 1.69939 1.70034 1.70357 1.70831 1.72706 1.78809 1.79414 1.80735 1.81235 1.83971 1.86409 1.87063 1.87094 1.88822 1.90113 1.92635 1.92803 1.94048 1.96177 1.96520 1.97766 1.97779 2.00792 2.01448 2.02395 2.03296 2.03492 2.04856 2.06244 2.08074 2.08527 2.08546 2.08603 2.09651 2.09884 2.11615 2.11742 2.12047 2.12113 2.12677 2.12696 2.12778 2.14154 2.15266 2.15293 2.16293 2.17654 2.18620 2.18840 2.19735 2.20621 2.21043 2.22467 2.23540 2.25346 2.25560 2.26235 2.26916 2.27783 2.28731 2.29368 2.30988 2.31746 2.35353 2.35477 2.38056 2.38578 2.39541 2.40105 2.41764 2.44172 2.46628 2.46689 2.49340 2.50311 2.53275 2.54600 2.57990 2.58527 2.61008 2.62238 2.62833 2.64228 2.64713 2.68005 2.69388 2.69850 2.73338 2.75056 2.76680 2.76682 2.76882 2.77520 2.79596 2.81860 2.82438 2.83234 2.84248 2.85070 2.85989 2.86193 2.87268 2.89732 2.89989 2.90174 2.92037 2.92192 2.92374 2.92553 2.95244 2.95564 2.95585 2.98315 2.99161 2.99531 3.01134 3.02398 3.03162 3.04712 3.06139 3.07757 3.08486 3.08749 3.11435 3.11756 3.13372 3.14356 3.17107 3.17390 3.19266 3.19452 3.20545 3.24259 3.25424 3.25449 3.26027 3.27348 3.27714 3.30644 3.31238 3.33594 3.34464 3.35355 3.35761 3.36689 3.38270 3.40775 3.40923 3.42524 3.43147 3.45022 3.45119 3.49274 3.49588 3.52255 3.55010 3.55620 3.56246 3.56395 3.57032 3.57662 3.60445 3.60445 3.62379 3.62864 3.64101 3.64666 3.68452 3.68458 3.70404 3.72448 3.72876 3.73677 3.73726 3.77756 3.77931 3.83001 3.84803 3.88587 3.89112 3.90020 3.91740 3.93352 3.94222 3.94410 4.01148 4.03386 4.04125 4.05477 4.07625 4.11670 4.12063 4.14664 4.18698 4.20248 4.23183 4.23313 4.25325 4.25659 4.25686 4.26761 4.27720 4.30173 4.30225 4.33085 4.35662 4.37781 4.40798 4.42032 4.42954 4.45787 4.46228 4.51091 4.52056 4.55002 4.55467 4.57712 4.58656 4.62215 4.63830 4.66936 4.70269 4.73721 4.82383 4.89101 4.91929 5.00913 5.06945 5.07108 5.07129 5.08668 5.09038 5.10774 5.12325 5.13620 5.15267 5.16153 5.16338 5.18075 5.18989 5.19182 5.19622 5.19920 5.20851 5.21564 5.23033 5.24885 5.25165 5.26999 5.28310 5.30853 5.33057 5.33129 5.38273 5.39537 5.40107 5.40368 5.40970 5.43722 5.46802 5.47410 5.52512 5.55963 5.56536 5.58783 5.59428 5.61715 5.62203 5.63466 5.67074 5.67456 5.71842 5.75447 5.78007 5.78638 5.79448 5.81649 5.81928 5.84077 5.87240 5.88184 5.93461 6.03727 6.04930 6.05400 6.10874 6.12021 6.30905 6.32533 6.32866 6.33881 6.42081 6.42761 6.49538 6.88785 6.89620 7.02784 7.04476 7.07481 7.11501 7.12857 7.18968 7.23339 7.24905 7.25429 7.26430 7.27893 7.28094 7.32117 7.34299 7.35039 7.35636 7.37918 7.38996 7.40411 7.40952 7.42112 7.42215 7.48770 7.57619 7.59288 7.59993 7.61669 7.62085 7.65699 7.79128 7.84175 7.86066 7.88627 7.90918 7.90994 7.91897 7.91989 7.93153 7.93603 7.94418 8.11803 8.11877 8.18934 8.19670 8.25316 8.28249 8.32743 8.33017 8.35181 8.49427 8.76186 9.33274 10.00518 10.02112 10.14840 10.36485 14.36544 14.37744 14.39587 14.41063 14.41943 14.42365 14.43180 14.44072 14.52465 14.53382 14.66260 14.66723 14.75729 14.77275 14.90619 14.93031 15.06271 15.06930 15.16735 15.18552 23.81173 24.28588 24.29011 24.82098 24.88982 25.09173 25.10853 25.26390 25.31585 25.68694 25.91336 26.02282 26.14761 26.60279 26.82504 27.22402 27.23609 27.41759 28.15743 28.31548 28.72607 28.89666 50.19749 50.21096 50.48140 50.48851 216.01513 216.02445 216.16786 216.42656 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 Cl Cl Cl Cl O O O O C C C C C C C C C C H H H H H H -0.264632 -0.264628 -0.264641 -0.264643 -0.449337 -0.449340 -0.757937 -0.757934 -0.797603 -0.797600 0.857255 0.857170 0.857399 0.857467 0.380450 0.380427 -0.092730 -0.092729 0.168739 0.181538 0.181517 0.168738 0.181528 0.181526 -0.00000 -0.0000 -0.0021 5.6181 5.6181 -103.3409 -128.8283 -136.2173 0.0099 -0.0003 0.0009 19.4546 -6.0328 -13.4218 0.0099 -0.0003 0.0009 -0.0012 -0.0013 20.6573 -0.0001 -0.0476 125.2006 -0.0002 -0.0076 0.6202 -0.0134 -4154.1349 -2451.1914 -438.5216 0.1869 -0.0059 -0.0250 0.0080 -0.0010 -0.0111 -1230.2036 -971.3905 -506.3971 -0.0093 -0.0002 0.0490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-02-26T00:00:00.000 0 Single Point chlorthaldimethy CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2526.7576275 RMSD=4.868e-09 Dipole=0.0029683,0.1973456,-2.2015042 Quadrupole=14.4600908,-4.5254666,-9.9346242,0.2669794,0.0564362,0.4905689 PG=C01 [X(C10H6Cl4O4)] 0 1.5596461583 2.679919533 0.3363419549 0 -1.641357364 2.6330402321 0.3278883237 0 1.6396957165 -2.6991881107 -0.1474649863 0 -1.5613040549 -2.7460624288 -0.1560146184 0 3.4288904616 0.1191503912 -1.0426654365 0 -3.4274946802 0.0195957645 -1.0607916733 0 3.5188456128 -0.0805042172 1.2042726132 0 -3.5234664446 -0.1841039997 1.1855382523 0 1.3929476006 -0.0139375203 0.1080768007 0 -1.3946484988 -0.0547581706 0.1006759029 0 0.6798715507 1.1796875303 0.2086309929 0 -0.717367229 1.1592271686 0.2049144707 0 0.7156848046 -1.2268683404 -0.0078695672 0 -0.6815580556 -1.2473300286 -0.0115736576 0 2.9004258465 0.0032191929 0.1664232583 0 -2.9022709744 -0.0817224895 0.1510274855 0 4.8848727409 0.1470278329 -1.118361767 0 -4.8832567501 0.0055327897 -1.1441426382 0 5.1097509004 0.2440942189 -2.1767621476 0 5.2885279351 -0.782491627 -0.7174061329 0 5.2625348634 1.002849357 -0.5592044269 0 -5.1052960416 0.097973021 -2.2035561872 0 -5.288451757 0.8490514746 -0.5855694289 0 -5.2619445375 -0.936003428 -0.74687714