Gaussian 16 GINC-VELLON APULGAR Optimization chloramben CONF1 water EM64L-G16RevC.01 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 52 52 310 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(C7H5Cl2NO2)] C1[X(C7H5Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 200.9863999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.4857,1.1157,-.0816;3.5335,-.3945,.0775;-.9937,-2.8891,-.5004;-2.4979,-1.712,.6544;-.2318,3.0007,.007;-.4339,-.6854,.0297;.1276,1.6868,-.0048;-.8225,.652,.0071;.9182,-1.0166,.0452;1.4808,1.3315,.0223;1.851,.0047,.0479;-1.4306,-1.7902,.1002;1.2373,-2.0476,.0722;2.2303,2.1123,.0172;.4793,3.6598,-.2637;-1.1517,3.2426,-.3209;-1.6375,-3.6057,-.3866; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4122239/Gau-38362.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4122239/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/chlor #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 chloramben CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 10 10 8 11 12 17 12 7 15 16 8 9 12 8 10 11 13 11 14 1.729 1.7295 1.3263 0.9701 1.2052 1.3622 1.0066 1.0062 1.3929 1.3922 1.4896 1.4049 1.3993 1.3831 1.0796 1.3777 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 15 8 8 9 5 5 8 1 1 6 6 6 11 7 7 11 2 2 9 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 15 16 16 9 12 12 8 10 10 6 7 7 11 13 13 11 14 14 9 10 10 4 6 6 109.8965 116.2863 118.0505 113.6277 119.9688 121.7524 118.2209 122.1369 119.9892 117.8304 121.7815 116.9139 121.2452 118.6442 120.9621 120.385 120.3101 119.1062 120.5828 119.0559 118.9482 121.9955 123.6228 111.8804 124.4846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 16 16 9 9 12 12 8 8 12 12 8 8 9 9 5 5 10 10 5 5 8 8 6 6 13 13 7 7 14 14 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 4 6 8 10 8 10 1 7 1 7 11 13 11 13 3 4 3 4 1 6 1 6 11 14 11 14 2 10 2 10 2 9 2 9 -2.5342 176.2426 -163.1726 19.2806 -22.8455 159.6077 177.3171 0.2061 -5.499 177.39 0.4837 179.4173 -176.7987 2.1349 150.0859 -31.1499 -32.6828 146.0815 4.4371 -178.317 -177.9655 -0.7196 178.2004 -2.1407 0.5494 -179.7917 179.6077 -0.6612 0.6677 -179.6011 179.8679 0.1365 0.2141 -179.5173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 322 A 310 A 506 322 861.2458964085 17 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= 310 RedAO= T EigKep= 1.22D-06 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Berny optimization. local minimum Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.01602 0.01857 0.02081 0.02127 0.02182 0.02228 0.02250 0.02294 0.02326 0.02350 0.02632 0.03228 0.06874 0.15297 0.15971 0.16007 0.16028 0.16203 0.20094 0.23468 0.24088 0.24782 0.24820 0.25005 0.25306 0.27582 0.29218 0.32633 0.34603 0.35783 0.36041 0.37595 0.43268 0.44614 0.45180 0.46560 0.46776 0.48605 0.49749 0.51830 0.53437 0.54810 0.56491 0.94879 -9.70334011e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.32706 3.33215 2.54326 1.83829 2.29421 2.60505 1.91072 1.90977 2.64594 2.64218 2.82359 2.66492 2.65824 2.62334 2.04100 2.61179 2.04700 1.89892 2.01555 2.04654 1.97826 2.09540 2.13796 2.04864 2.13686 2.08903 2.05639 2.11674 2.04995 2.11540 2.06704 2.10057 2.11534 2.09779 2.07702 2.10834 2.07413 2.07500 2.13404 2.14481 1.95563 2.18231 -0.04493 3.06631 -2.82994 0.35826 -0.42699 2.76121 3.08957 -0.00032 -0.10570 3.08761 0.01953 3.13795 -3.07109 0.04733 2.46211 -0.71062 -0.73179 2.37866 0.07737 -3.11402 -3.11001 -0.01821 3.11464 -0.03675 0.01752 -3.13386 3.12754 -0.02050 0.00932 -3.13872 3.13687 0.00172 0.00524 -3.12990 -0.00001 -0.00000 -0.00002 0.00001 0.00011 0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00006 -0.00014 0.00003 0.00026 0.00024 0.00000 0.00000 0.00006 -0.00005 -0.00009 0.00001 -0.00008 -0.00001 0.00002 0.00007 0.00000 -0.00020 -0.00017 -0.00010 -0.00001 0.00008 -0.00005 -0.00003 -0.00020 0.00005 0.00014 0.00026 -0.00005 -0.00020 0.00009 -0.00008 -0.00001 0.00003 -0.00003 -0.00000 0.00006 0.00009 -0.00015 0.00001 0.00008 -0.00009 0.00032 0.00036 -0.00058 -0.00048 -0.00094 -0.00084 0.00020 -0.00003 0.00027 0.00004 0.00001 -0.00003 -0.00005 -0.00009 0.00033 0.00037 0.00040 0.00044 -0.00011 0.00012 -0.00021 0.00002 -0.00011 -0.00009 -0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00005 0.00006 -0.00001 0.00004 -0.00002 -0.00009 -0.00001 0.00002 -0.00000 -0.00006 -0.00006 0.00001 0.00000 -0.00003 0.00004 0.00004 -0.00001 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00017 -0.00010 -0.00008 -0.00005 -0.00010 0.00002 0.00008 0.00008 -0.00007 -0.00001 -0.00012 0.00001 0.00009 0.00000 0.00000 -0.00000 -0.00006 0.00003 0.00003 -0.00002 -0.00005 0.00007 -0.00016 0.00014 0.00002 -0.00018 -0.00017 -0.00007 -0.00012 -0.00037 -0.00042 -0.00021 0.00023 -0.00027 0.00016 -0.00009 -0.00006 -0.00003 0.00000 0.00016 0.00016 0.00009 0.00009 0.00022 -0.00021 0.00026 -0.00016 0.00001 0.00004 -0.00004 -0.00001 0.00010 -0.00011 0.00007 -0.00014 -0.00004 0.00017 -0.00007 0.00014 -0.00007 -0.00007 -0.00012 0.00002 0.00020 0.00018 0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00000 -0.00013 -0.00002 -0.00000 0.00004 0.00002 -0.00002 -0.00026 -0.00018 -0.00006 -0.00003 -0.00003 0.00006 -0.00012 -0.00002 0.00014 0.00014 -0.00005 -0.00010 0.00010 -0.00008 -0.00002 -0.00002 -0.00000 0.00003 0.00004 0.00004 -0.00008 -0.00015 0.00022 -0.00006 0.00014 0.00018 -0.00064 -0.00059 -0.00131 -0.00126 -0.00001 0.00020 -0.00000 0.00020 -0.00008 -0.00009 -0.00008 -0.00009 0.00049 0.00053 0.00049 0.00053 0.00011 -0.00009 0.00006 -0.00014 -0.00010 -0.00005 -0.00004 -0.00000 0.00004 -0.00010 0.00006 -0.00009 0.00002 0.00017 -0.00002 0.00012 3.32699 3.33208 2.54314 1.83832 2.29442 2.60523 1.91073 1.90978 2.64597 2.64217 2.82353 2.66492 2.65811 2.62331 2.04099 2.61183 2.04702 1.89890 2.01529 2.04636 1.97820 2.09537 2.13793 2.04870 2.13675 2.08901 2.05653 2.11688 2.04990 2.11530 2.06713 2.10049 2.11532 2.09776 2.07701 2.10837 2.07417 2.07503 2.13396 2.14465 1.95584 2.18225 -0.04479 3.06649 -2.83058 0.35767 -0.42830 2.75995 3.08956 -0.00012 -0.10570 3.08781 0.01945 3.13786 -3.07117 0.04724 2.46260 -0.71009 -0.73130 2.37920 0.07748 -3.11411 -3.10995 -0.01835 3.11454 -0.03680 0.01748 -3.13386 3.12758 -0.02060 0.00938 -3.13881 3.13689 0.00189 0.00522 -3.12978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.001485 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.253698e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 10 10 8 11 12 17 12 7 15 16 8 9 12 8 10 11 13 11 14 1.7606 1.7633 1.3458 0.9728 1.214 1.3785 1.0111 1.0106 1.4002 1.3982 1.4942 1.4102 1.4067 1.3882 1.08 1.3821 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 7 7 15 8 8 9 5 5 8 1 1 6 6 6 11 7 7 11 2 2 9 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 15 16 16 9 12 12 8 10 10 6 7 7 11 13 13 11 14 14 9 10 10 4 6 6 108.8001 115.4825 117.2581 113.3461 120.0575 122.496 117.3787 122.4333 119.6928 117.8223 121.28 117.4532 121.2037 118.4326 120.3539 121.1999 120.1943 119.0043 120.7989 118.8391 118.8885 122.2714 122.8883 112.0493 125.0373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 16 16 9 9 12 12 8 8 12 12 8 8 9 9 5 5 10 10 5 5 8 8 6 6 13 13 7 7 14 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 12 12 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 4 6 8 10 8 10 1 7 1 7 11 13 11 13 3 4 3 4 1 6 1 6 11 14 11 14 2 10 2 10 2 9 2 -2.5742 175.6864 -162.1436 20.527 -24.4649 158.2057 177.0191 -0.0181 -6.0559 176.9068 1.1187 179.7913 -175.9607 2.7119 141.0685 -40.7155 -41.9287 136.2873 4.4329 -178.4204 -178.1902 -1.0435 178.4555 -2.1055 1.004 -179.5569 179.1949 -1.1743 0.534 -179.8352 179.7292 0.0986 0.3003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0163596011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.4857,1.1157,-.0816;3.5335,-.3945,.0775;-.9937,-2.8891,-.5004;-2.4979,-1.712,.6544;-.2318,3.0007,.007;-.4339,-.6854,.0297;.1276,1.6868,-.0048;-.8225,.652,.0071;.9182,-1.0165,.0452;1.4808,1.3315,.0223;1.851,.0047,.0479;-1.4306,-1.7902,.1002;1.2373,-2.0476,.0722;2.2303,2.1123,.0172;.4793,3.6598,-.2637;-1.1517,3.2426,-.3209;-1.6375,-3.6057,-.3865; 0.000000 6.207849 0.000000 4.294115 5.201195 0.000000 2.921926 6.200529 2.231951 0.000000 2.939678 5.070506 5.960510 5.269202 0.000000 2.732422 3.978349 2.334668 2.388383 3.691701 0.000000 2.676159 3.992326 4.737253 4.345108 1.362248 2.437965 0.000000 1.728960 4.480491 3.581367 2.968964 2.421849 1.392873 1.404852 0.000000 4.018652 2.688409 2.731228 3.539055 4.178814 1.392209 2.817027 2.411572 0.000000 3.973819 2.682497 4.920388 5.049091 2.391539 2.781055 1.399331 2.401514 2.414659 0.000000 4.478674 1.729460 4.094768 4.714673 3.649082 2.386930 2.408787 2.751045 1.383128 1.377741 0.000000 3.096848 5.156633 1.326291 1.205162 4.939530 1.489649 3.811653 2.518526 2.473597 4.269422 3.740794 0.000000 4.887813 2.829355 2.452204 3.795160 5.258115 2.156460 3.896515 3.396275 1.079603 3.388258 2.142232 2.680422 0.000000 4.821242 2.825990 5.972956 6.114555 2.617493 3.863333 2.145428 3.384103 3.392956 1.082291 2.141690 5.351545 4.277140 0.000000 3.911170 5.087497 6.716678 6.209936 1.006620 4.449800 2.020780 3.288588 4.707085 2.550664 3.916469 5.786448 5.767318 2.353697 0.000000 2.522040 5.944629 6.136306 5.226051 1.006153 4.008360 2.038907 2.631923 4.749628 3.271124 4.431284 5.058072 5.817874 3.581900 1.684483 0.000000 4.806664 6.104606 0.970052 2.325929 6.765800 3.185953 5.592146 4.352878 3.663599 5.853862 5.039207 1.890964 3.301892 6.915123 7.568618 6.865821 0.000000 C7H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.4156,1.2445,-.0932;3.5096,-.601,.0576;-1.15,-2.8353,-.5322;-2.5862,-1.5817,.6287;-.0597,3,.0045;-.4678,-.6691,.0088;.2256,1.6681,-.0139;-.7809,.6881,-.007;.8636,-1.0755,.0225;1.5568,1.2375,.0113;1.8521,-.1081,.0302;-1.5248,-1.7167,.0739;1.1245,-2.1229,.0443;2.3488,1.9751,.01;.6872,3.6196,-.263;-.9646,3.2946,-.3221;-1.8329,-3.5154,-.4218; 0.9536782 0.5587929 0.3581919 -101.56492 -101.56297 -19.18179 -19.12981 -14.32829 -10.32670 -10.24651 -10.24568 -10.24179 -10.21482 -10.19147 -10.19101 -9.48038 -9.47828 -7.24482 -7.24269 -7.23531 -7.23468 -7.23317 -7.23274 -1.13289 -1.04260 -0.95567 -0.90553 -0.88768 -0.83781 -0.77821 -0.73121 -0.68734 -0.63357 -0.60673 -0.55045 -0.54171 -0.51276 -0.50040 -0.49488 -0.47828 -0.45845 -0.45562 -0.43196 -0.42115 -0.40674 -0.39117 -0.38486 -0.35122 -0.34933 -0.33414 -0.32656 -0.32018 -0.29690 -0.26162 -0.22645 -0.06478 -0.01958 -0.00052 0.00393 0.01134 0.01740 0.02266 0.03470 0.04444 0.04737 0.04947 0.05851 0.06442 0.07262 0.07396 0.07841 0.09632 0.10357 0.10384 0.11231 0.11258 0.11860 0.12211 0.13903 0.14053 0.14159 0.14601 0.14975 0.16287 0.17044 0.17509 0.18065 0.18379 0.19297 0.19461 0.19948 0.21000 0.21113 0.21682 0.22054 0.22615 0.22972 0.23286 0.23950 0.24300 0.24760 0.25340 0.26025 0.26805 0.26925 0.27321 0.27605 0.28798 0.29256 0.29698 0.29901 0.30634 0.31183 0.31993 0.32863 0.33082 0.34055 0.36401 0.37441 0.38946 0.40291 0.43647 0.44309 0.45003 0.45799 0.46509 0.47009 0.50049 0.51093 0.52800 0.54258 0.55366 0.56739 0.57361 0.58211 0.58449 0.60418 0.61159 0.61820 0.63688 0.63988 0.66730 0.66772 0.67478 0.68343 0.69476 0.70329 0.71060 0.73872 0.74432 0.77655 0.79745 0.82482 0.83167 0.83920 0.84590 0.85407 0.85984 0.86513 0.87473 0.87872 0.88037 0.88533 0.89835 0.90922 0.92356 0.94210 0.94422 0.95902 0.96965 0.99157 1.00324 1.02739 1.04354 1.07404 1.08547 1.09992 1.11751 1.14317 1.15527 1.16519 1.17903 1.20219 1.21140 1.23108 1.26024 1.27192 1.28955 1.30662 1.30804 1.34548 1.39342 1.46091 1.46767 1.47749 1.50839 1.52347 1.53254 1.54733 1.56385 1.57414 1.57769 1.61273 1.61825 1.63142 1.69132 1.71666 1.73419 1.73981 1.78014 1.80886 1.84653 1.85521 1.86149 1.88525 1.90564 1.94031 1.94455 1.96956 2.00166 2.01068 2.02401 2.07467 2.10055 2.10921 2.14709 2.16787 2.23950 2.25028 2.26987 2.27382 2.29571 2.33844 2.37423 2.45935 2.48248 2.52861 2.54685 2.54861 2.55259 2.58915 2.60344 2.63800 2.65835 2.67276 2.68700 2.71278 2.72827 2.74844 2.76524 2.78921 2.81405 2.83135 2.85878 2.87939 2.89771 2.92617 2.93490 3.01604 3.04715 3.05690 3.08363 3.11590 3.15913 3.18313 3.20750 3.22585 3.29562 3.33962 3.36036 3.38521 3.40234 3.49133 3.57086 3.61308 3.69868 3.75349 3.82031 3.84198 3.94879 4.00284 4.04398 4.12744 4.27203 4.77949 4.83825 4.98250 5.02334 5.05526 5.15232 5.39616 5.61940 5.84984 9.78108 9.80451 23.48142 23.82615 23.85830 23.93460 24.00981 24.07443 24.15277 25.82432 25.85505 26.13226 26.31958 26.62212 26.71600 35.66693 49.85664 50.00543 215.77378 215.80058 1-A. 1.9847 2.0106 -2.1683 3.5613 -94.0575 -58.2224 -86.9407 6.3141 4.7624 -2.6870 -14.3173 21.5178 -7.2005 6.3141 4.7624 -2.6870 6.5264 -3.5375 -1.9373 -15.8987 10.7006 -15.2384 -2.4820 -3.2235 -18.9290 -7.8672 -2216.9996 -922.1353 -122.8491 -7.9766 39.0865 139.2345 -39.5659 2.2693 -1.1084 -496.2828 -389.4883 -257.8002 22.8924 23.2809 0.7272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.5253,1.11,-.0923;3.5706,-.399,.1141;-1.0561,-2.8593,-.6261;-2.4147,-1.8095,.8271;-.2321,3.0266,-.0116;-.4348,-.6875,.0457;.1257,1.6953,-.0083;-.8273,.6561,.0098;.9231,-1.0202,.0639;1.486,1.3395,.0336;1.8555,.0082,.0694;-1.4183,-1.809,.1335;1.2311,-2.0549,.095;2.2342,2.1228,.0279;.4904,3.6705,-.3043;-1.1465,3.2592,-.3735;-1.6888,-3.5838,-.4814; 0.000000 6.283253 0.000000 4.265973 5.292162 0.000000 3.062819 6.190442 2.249360 0.000000 2.989783 5.119623 5.974957 5.371693 0.000000 2.760457 4.016377 2.356620 2.406106 3.720101 0.000000 2.716195 4.033350 4.745807 4.408579 1.378534 2.448498 0.000000 1.760603 4.523843 3.579671 3.044147 2.444236 1.400173 1.410215 0.000000 4.056275 2.719884 2.788420 3.513710 4.209127 1.398181 2.831088 2.424148 0.000000 4.019869 2.715536 4.952510 5.075606 2.408364 2.792635 1.406678 2.412297 2.426143 0.000000 4.520136 1.763298 4.145306 4.702437 3.670879 2.393809 2.417546 2.760561 1.388209 1.382100 0.000000 3.130002 5.184327 1.345837 1.214046 4.981075 1.494178 3.832018 2.537910 2.471626 4.284644 3.744871 0.000000 4.915535 2.866284 2.529484 3.726701 5.289071 2.155840 3.911127 3.404950 1.080049 3.404556 2.155694 2.661077 0.000000 4.867590 2.855279 6.006251 6.141203 2.626994 3.875855 2.151693 3.394799 3.405735 1.083226 2.148654 5.367597 4.297000 0.000000 3.961800 5.120879 6.718147 6.304804 1.011108 4.468922 2.030286 3.304865 4.725026 2.557165 3.926307 5.818936 5.786971 2.355159 0.000000 2.568903 5.989258 6.124363 5.361112 1.010608 4.032243 2.048856 2.650530 4.773683 3.283500 4.447198 5.100749 5.840622 3.589171 1.689244 0.000000 4.783643 6.177317 0.972783 2.321067 6.785346 3.199831 5.602331 4.354324 3.700204 5.880851 5.076268 1.897739 3.346023 6.943751 7.576706 6.865369 0.000000 C7H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.4499,1.2614,-.0986;3.5413,-.6248,.0673;-1.2315,-2.7851,-.6816;-2.5177,-1.6694,.7883;-.0419,3.0311,-.0059;-.4745,-.6637,.0114;.2326,1.6803,-.0186;-.783,.702,-.0082;.8601,-1.0801,.0207;1.5684,1.2404,.014;1.8546,-.1116,.0338;-1.5254,-1.7229,.0909;1.1035,-2.1322,.0393;2.3637,1.9758,.014;.7182,3.6323,-.2944;-.9413,3.324,-.3616;-1.9075,-3.4706,-.5424; 0.9307435 0.5473580 0.3535909 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= 319 319 319 319 319 MxSgAt= 17 MxSgA2= 17. 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= 310 RedAO= T EigKep= 1.31D-06 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 319 319 319 319 319 MxSgAt= 17 MxSgA2= 17. 1 7.80850950e-01 7.91031636e-01 -8.53061852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.014196024 0.005336104 -0.001212636 0.015123727 -0.003700162 0.000303090 0.005536752 -0.012521208 -0.007790360 -0.015568673 -0.003058841 0.008335325 -0.001742676 0.010134096 0.001596099 -0.001402460 -0.003118937 0.000616207 0.002685704 -0.005476762 -0.000054525 0.004790651 -0.000074866 -0.000073813 0.002620057 -0.004608741 -0.000163249 0.003232414 0.003486288 0.000079090 -0.007755260 0.001936318 0.000033072 0.009728843 0.009836330 -0.000574851 -0.001092242 -0.000522293 -0.000046579 0.000423707 0.000782021 -0.000012353 0.002761206 0.002250204 -0.000725531 -0.003256430 0.000724891 -0.000964112 -0.001889295 -0.001404444 0.000655126 0.015568673 0.005537271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1395.59183167586 -1395.59183766081 -0.000005984942 -1395.59183771503 -0.000000054227 -1395.59183774094 -0.000000025904 -1395.59183775028 -0.000000009345 -1395.59183775079 -0.000000000509 -1395.59183775088 -0.000000000089 -1395.59183775085 0.000000000032 -1395.59183775085 -0.000000000005 -1395.59183775093 -0.000000000080 -1395.59183775 10 1.391535678261e+03 -5.003674477665e+03 1.363628422365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324407458 LenY= 11324303333 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) PT4961.300S Tue Sep 6 23:34:33 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H 0.296805 0.326989 -0.223244 -0.359723 -0.317055 -0.603436 -1.650025 1.543874 -1.065287 0.062361 0.896579 -0.191564 0.190326 0.183073 0.300894 0.266808 0.342625 -0.00000 -101.56767 -101.56379 -19.18339 -19.13514 -14.33048 -10.33252 -10.25274 -10.25123 -10.24695 -10.22107 -10.19617 -10.19611 -9.48233 -9.47837 -7.24691 -7.24291 -7.23721 -7.23677 -7.23327 -7.23288 -1.12748 -1.03999 -0.95069 -0.90039 -0.88243 -0.83620 -0.77905 -0.73370 -0.68678 -0.63129 -0.60603 -0.54768 -0.54054 -0.51366 -0.50168 -0.49261 -0.47658 -0.45490 -0.45261 -0.43021 -0.42389 -0.40876 -0.39120 -0.38139 -0.35051 -0.34891 -0.33446 -0.32744 -0.32092 -0.30318 -0.26415 -0.22983 -0.06623 -0.02342 -0.00604 0.00097 0.00492 0.01209 0.01721 0.02992 0.04369 0.04591 0.04949 0.05615 0.06292 0.07283 0.07330 0.07829 0.09710 0.09955 0.10263 0.11053 0.11215 0.11743 0.11958 0.13584 0.13608 0.14037 0.14385 0.14762 0.16188 0.16874 0.17353 0.17924 0.18212 0.18919 0.19310 0.19776 0.20699 0.20988 0.21479 0.21748 0.22431 0.22821 0.23167 0.23500 0.24013 0.24716 0.25236 0.25831 0.26527 0.26700 0.27261 0.27478 0.28889 0.29319 0.29621 0.29659 0.30483 0.30939 0.31659 0.32595 0.33099 0.33728 0.35547 0.36861 0.38266 0.39385 0.43177 0.43636 0.44332 0.45779 0.46292 0.46941 0.49421 0.50594 0.52271 0.53597 0.55092 0.55920 0.56834 0.57992 0.58192 0.59589 0.60814 0.61043 0.62730 0.63510 0.66071 0.66524 0.66937 0.68025 0.69160 0.69746 0.70570 0.73069 0.73380 0.76901 0.79968 0.82265 0.82562 0.83695 0.84290 0.85153 0.86076 0.86124 0.87174 0.87579 0.87944 0.88539 0.89523 0.90823 0.91766 0.93852 0.94165 0.94935 0.96147 0.98434 0.99502 1.01869 1.03013 1.07022 1.08336 1.10723 1.11339 1.14162 1.15625 1.16876 1.18156 1.20051 1.21599 1.22095 1.25496 1.26085 1.28572 1.29295 1.30582 1.34313 1.39311 1.44980 1.46427 1.47535 1.50224 1.52120 1.52894 1.53939 1.55570 1.56659 1.57472 1.60335 1.61084 1.62486 1.67767 1.71059 1.72700 1.72933 1.76422 1.80024 1.82722 1.84507 1.86524 1.87981 1.89845 1.92793 1.93735 1.96452 1.99533 1.99986 2.01231 2.06162 2.08929 2.09420 2.13586 2.16745 2.22286 2.23567 2.26429 2.26871 2.29106 2.32576 2.36083 2.44962 2.45847 2.50915 2.53768 2.54252 2.54613 2.57448 2.59481 2.62550 2.65166 2.66853 2.67782 2.71102 2.71903 2.74562 2.76413 2.78426 2.80821 2.82545 2.85418 2.86704 2.89129 2.91455 2.92593 3.00148 3.01276 3.05149 3.07553 3.09047 3.13518 3.16127 3.18688 3.20205 3.27870 3.31782 3.33295 3.36753 3.38529 3.47280 3.54952 3.58908 3.68205 3.73786 3.80379 3.82142 3.94368 3.99760 4.04071 4.11643 4.24295 4.76243 4.82545 4.98679 4.99819 5.05640 5.14054 5.38342 5.58185 5.82896 9.76862 9.79059 23.46802 23.79375 23.84163 23.91073 23.98501 24.05076 24.12784 25.82066 25.84839 26.11499 26.28609 26.59586 26.68656 35.64496 49.84764 49.98464 215.76050 215.78615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H 0.335618 0.340839 -0.218173 -0.359240 -0.323318 -0.548578 -1.661018 1.530122 -0.986273 0.037586 0.909541 -0.346442 0.195314 0.186781 0.301092 0.268708 0.337440 -0.00000 7.59023788e-01 8.43209878e-01 -9.87518306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9292 2.1432 -2.5100 3.8230 -93.3975 -59.0948 -88.1058 6.3594 5.6056 -2.5081 -13.1981 21.1046 -7.9065 6.3594 5.6056 -2.5081 0.4417 -2.2621 -2.5629 -13.7519 10.3786 -17.8263 -0.6932 -1.2867 -22.2582 -10.0240 -2232.0090 -952.5004 -140.0486 1.4634 45.1676 136.6704 -39.3060 3.9341 -0.3672 -502.6158 -401.4016 -265.5264 28.8362 29.5266 -2.2076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1395.5918378 6.479E-9 3.409E-5 -10.3331234,16.1404253,-5.8073019,3.1660282,4.2233437,-1.8314101 C01 [X(C7H5Cl2N1O2)] 0.7091452 0.8778102 -0.9944219 0.000014034 0.000020008 0.000006485 -0.000006426 -0.000013653 -0.000013598 -0.000031188 0.000012828 0.000021118 -0.000103688 0.000002214 0.000065910 -0.000023754 0.000050274 0.000013761 -0.000013608 -0.000022190 0.000004680 0.000058584 -0.000068599 -0.000009289 -0.000021573 0.000014128 0.000023118 0.000005149 0.000021454 -0.000009516 -0.000023700 0.000013308 -0.000018712 0.000000634 -0.000026287 -0.000000406 0.000132909 0.000013875 -0.000076395 -0.000012261 -0.000004243 -0.000002609 0.000008601 -0.000005615 -0.000009247 0.000022916 -0.000010973 0.000005836 0.000016711 -0.000001586 -0.000010082 -0.000023340 0.000005056 0.000008946 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.5253,1.11,-.0923;3.5706,-.399,.1141;-1.0561,-2.8593,-.6261;-2.4147,-1.8095,.8271;-.2321,3.0266,-.0116;-.4348,-.6875,.0457;.1257,1.6953,-.0083;-.8273,.6561,.0098;.9231,-1.0202,.0639;1.486,1.3395,.0336;1.8555,.0082,.0694;-1.4183,-1.809,.1335;1.2311,-2.0549,.095;2.2342,2.1228,.0279;.4904,3.6705,-.3043;-1.1465,3.2592,-.3735;-1.6888,-3.5838,-.4814; Gaussian 16 GINC-VELLON APULGAR Optimization chloramben CONF1 water EM64L-G16RevC.01 45 C1[X(C7H5Cl2NO2)] 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 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.5253,1.11,-.0923;3.5706,-.399,.1141;-1.0561,-2.8593,-.6261;-2.4147,-1.8095,.8271;-.2321,3.0266,-.0116;-.4348,-.6875,.0457;.1257,1.6953,-.0083;-.8273,.6561,.0098;.9231,-1.0202,.0639;1.486,1.3395,.0336;1.8555,.0082,.0694;-1.4183,-1.809,.1335;1.2311,-2.0549,.095;2.2342,2.1228,.0279;.4904,3.6705,-.3043;-1.1465,3.2592,-.3735;-1.6888,-3.5838,-.4814; Optimization chloramben CONF1 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 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/gaussian_results/2_herbicidas/group4/chloramben/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 10 10 8 11 12 17 12 7 15 16 8 9 12 8 10 11 13 11 14 1.7606 1.7633 1.3458 0.9728 1.214 1.3785 1.0111 1.0106 1.4002 1.3982 1.4942 1.4102 1.4067 1.3882 1.08 1.3821 1.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 7 7 15 8 8 9 5 5 8 1 1 6 6 6 11 7 7 11 2 2 9 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 15 16 16 9 12 12 8 10 10 6 7 7 11 13 13 11 14 14 9 10 10 4 6 6 108.8001 115.4825 117.2581 113.3461 120.0575 122.496 117.3787 122.4333 119.6928 117.8223 121.28 117.4532 121.2037 118.4326 120.3539 121.1999 120.1943 119.0043 120.7989 118.8391 118.8885 122.2714 122.8883 112.0493 125.0373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 15 15 16 16 9 9 12 12 8 8 12 12 8 8 9 9 5 5 10 10 5 5 8 8 6 6 13 13 7 7 14 14 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 4 6 8 10 8 10 1 7 1 7 11 13 11 13 3 4 3 4 1 6 1 6 11 14 11 14 2 10 2 10 2 9 2 9 -2.5742 175.6864 -162.1436 20.527 -24.4649 158.2057 177.0191 -0.0181 -6.0559 176.9068 1.1187 179.7913 -175.9607 2.7119 141.0685 -40.7155 -41.9287 136.2873 4.4329 -178.4204 -178.1902 -1.0435 178.4555 -2.1055 1.004 -179.5569 179.1949 -1.1743 0.534 -179.8352 179.7292 0.0986 0.3003 -179.3303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00265 0.00594 0.01162 0.01352 0.01488 0.01702 0.01785 0.01851 0.02323 0.02412 0.02579 0.02810 0.03058 0.06921 0.11703 0.12224 0.12436 0.15059 0.15347 0.15483 0.15778 0.18381 0.18487 0.19558 0.20492 0.23017 0.23170 0.24360 0.26420 0.27955 0.34280 0.35804 0.36097 0.36902 0.39065 0.40368 0.44852 0.45908 0.46120 0.46395 0.47016 0.50134 0.50392 0.50978 0.80886 Angle between quadratic step and forces= 75.31 degrees. 1 2 0.00072948 0.00000062 0.00000058 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.32706 3.33215 2.54326 1.83829 2.29421 2.60505 1.91072 1.90977 2.64594 2.64218 2.82359 2.66492 2.65824 2.62334 2.04100 2.61179 2.04700 1.89892 2.01555 2.04654 1.97826 2.09540 2.13796 2.04864 2.13686 2.08903 2.05639 2.11674 2.04995 2.11540 2.06704 2.10057 2.11534 2.09779 2.07702 2.10834 2.07413 2.07500 2.13404 2.14481 1.95563 2.18231 -0.04493 3.06631 -2.82994 0.35826 -0.42699 2.76121 3.08957 -0.00032 -0.10570 3.08761 0.01953 3.13795 -3.07109 0.04733 2.46211 -0.71062 -0.73179 2.37866 0.07737 -3.11402 -3.11001 -0.01821 3.11464 -0.03675 0.01752 -3.13386 3.12754 -0.02050 0.00932 -3.13872 3.13687 0.00172 0.00524 -3.12990 -0.00001 -0.00000 -0.00002 0.00001 0.00011 0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 -0.00008 0.00000 0.00019 0.00027 0.00003 0.00003 0.00007 0.00004 -0.00013 -0.00001 -0.00014 -0.00007 -0.00001 0.00004 0.00001 -0.00006 -0.00046 -0.00033 -0.00029 -0.00008 0.00005 0.00003 -0.00014 -0.00001 0.00015 0.00018 -0.00011 -0.00009 0.00012 -0.00008 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00003 -0.00006 -0.00017 0.00019 -0.00001 -0.00005 0.00001 -0.00110 -0.00098 -0.00260 -0.00248 -0.00007 0.00013 -0.00012 0.00008 -0.00006 -0.00012 -0.00002 -0.00007 0.00144 0.00150 0.00139 0.00145 0.00025 0.00007 0.00013 -0.00005 -0.00021 -0.00020 -0.00009 -0.00008 0.00006 -0.00007 0.00011 -0.00002 0.00002 0.00015 0.00001 0.00014 -0.00009 -0.00005 -0.00008 0.00000 0.00019 0.00027 0.00003 0.00003 0.00007 0.00004 -0.00013 -0.00001 -0.00014 -0.00007 -0.00001 0.00004 0.00001 -0.00006 -0.00046 -0.00033 -0.00029 -0.00008 0.00005 0.00003 -0.00014 -0.00001 0.00015 0.00018 -0.00011 -0.00009 0.00012 -0.00008 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00003 -0.00006 -0.00017 0.00019 -0.00001 -0.00005 0.00001 -0.00110 -0.00098 -0.00260 -0.00248 -0.00007 0.00013 -0.00012 0.00008 -0.00006 -0.00012 -0.00002 -0.00007 0.00144 0.00150 0.00139 0.00145 0.00025 0.00007 0.00013 -0.00005 -0.00021 -0.00020 -0.00009 -0.00008 0.00006 -0.00007 0.00011 -0.00002 0.00002 0.00015 0.00001 0.00014 3.32697 3.33210 2.54318 1.83830 2.29441 2.60532 1.91074 1.90980 2.64601 2.64222 2.82345 2.66491 2.65810 2.62327 2.04099 2.61183 2.04701 1.89886 2.01509 2.04621 1.97797 2.09532 2.13800 2.04868 2.13672 2.08902 2.05654 2.11692 2.04984 2.11532 2.06716 2.10049 2.11530 2.09775 2.07704 2.10835 2.07417 2.07502 2.13398 2.14463 1.95581 2.18230 -0.04498 3.06632 -2.83104 0.35728 -0.42959 2.75873 3.08950 -0.00019 -0.10581 3.08768 0.01946 3.13783 -3.07111 0.04726 2.46355 -0.70912 -0.73041 2.38011 0.07762 -3.11395 -3.10988 -0.01826 3.11443 -0.03695 0.01744 -3.13394 3.12760 -0.02057 0.00943 -3.13874 3.13689 0.00187 0.00525 -3.12976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.002751 0.000730 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.211531e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 322 A 310 A 310 506 322 52 52 852.9271155314 17 17 17 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 -0.0165462295 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.283253 0.000000 4.265973 5.292162 0.000000 3.062819 6.190442 2.249360 0.000000 2.989783 5.119623 5.974957 5.371693 0.000000 2.760457 4.016377 2.356620 2.406106 3.720101 0.000000 2.716195 4.033350 4.745807 4.408579 1.378534 2.448498 0.000000 1.760603 4.523843 3.579671 3.044147 2.444236 1.400173 1.410215 0.000000 4.056275 2.719884 2.788420 3.513710 4.209127 1.398181 2.831088 2.424148 0.000000 4.019869 2.715536 4.952510 5.075606 2.408364 2.792635 1.406678 2.412297 2.426143 0.000000 4.520136 1.763298 4.145306 4.702437 3.670879 2.393809 2.417546 2.760561 1.388209 1.382100 0.000000 3.130002 5.184327 1.345837 1.214046 4.981075 1.494178 3.832018 2.537910 2.471626 4.284644 3.744871 0.000000 4.915535 2.866284 2.529484 3.726701 5.289071 2.155840 3.911127 3.404950 1.080049 3.404556 2.155694 2.661077 0.000000 4.867590 2.855279 6.006251 6.141203 2.626994 3.875855 2.151693 3.394799 3.405735 1.083226 2.148654 5.367597 4.297000 0.000000 3.961800 5.120879 6.718147 6.304804 1.011108 4.468922 2.030286 3.304865 4.725026 2.557165 3.926307 5.818936 5.786971 2.355159 0.000000 2.568903 5.989258 6.124363 5.361112 1.010608 4.032243 2.048856 2.650530 4.773683 3.283500 4.447198 5.100749 5.840622 3.589171 1.689244 0.000000 4.783643 6.177317 0.972783 2.321067 6.785346 3.199831 5.602331 4.354324 3.700204 5.880851 5.076268 1.897739 3.346023 6.943751 7.576706 6.865369 0.000000 C7H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.4499,1.2614,-.0986;3.5413,-.6248,.0673;-1.2315,-2.7851,-.6816;-2.5177,-1.6694,.7883;-.0419,3.0311,-.0059;-.4745,-.6637,.0114;.2326,1.6803,-.0186;-.783,.702,-.0082;.8601,-1.0801,.0207;1.5684,1.2404,.014;1.8546,-.1116,.0338;-1.5254,-1.7229,.0909;1.1035,-2.1322,.0393;2.3637,1.9758,.014;.7182,3.6323,-.2944;-.9413,3.324,-.3616;-1.9075,-3.4706,-.5424; 0.9307435 0.5473580 0.3535909 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= 310 RedAO= T EigKep= 1.31D-06 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 319 319 319 319 319 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1395.59183775086 -1395.59183775 1 1.391535678195e+03 -5.003674478940e+03 1.363628423706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324407458 LenY= 11324303333 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5221 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1178743888. 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= 48205 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.48D-14 1.85D-09 XBig12= 1.96D+02 7.64D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.48D-14 1.85D-09 XBig12= 3.37D+01 9.22D-01. 51 vectors produced by pass 2 Test12= 2.48D-14 1.85D-09 XBig12= 3.93D-01 1.01D-01. 51 vectors produced by pass 3 Test12= 2.48D-14 1.85D-09 XBig12= 2.42D-03 6.37D-03. 51 vectors produced by pass 4 Test12= 2.48D-14 1.85D-09 XBig12= 8.10D-06 3.04D-04. 51 vectors produced by pass 5 Test12= 2.48D-14 1.85D-09 XBig12= 2.06D-08 1.86D-05. 31 vectors produced by pass 6 Test12= 2.48D-14 1.85D-09 XBig12= 3.70D-11 7.94D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.85D-09 XBig12= 6.12D-14 5.48D-08. 1 vectors produced by pass 8 Test12= 2.48D-14 1.85D-09 XBig12= 1.10D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 341 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.811 -8.527 206.393 -5.810 2.968 102.286 248.170 -14.064 222.824 -8.094 4.078 112.401 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3330S Tue Sep 6 23:41:32 2022 -101.56767 -101.56379 -19.18339 -19.13514 -14.33048 -10.33252 -10.25274 -10.25123 -10.24695 -10.22107 -10.19617 -10.19611 -9.48233 -9.47837 -7.24691 -7.24291 -7.23721 -7.23677 -7.23327 -7.23288 -1.12748 -1.03999 -0.95069 -0.90039 -0.88243 -0.83620 -0.77905 -0.73370 -0.68678 -0.63129 -0.60603 -0.54768 -0.54054 -0.51366 -0.50168 -0.49261 -0.47658 -0.45490 -0.45261 -0.43021 -0.42389 -0.40876 -0.39120 -0.38139 -0.35051 -0.34891 -0.33446 -0.32744 -0.32092 -0.30318 -0.26415 -0.22983 -0.06623 -0.02342 -0.00604 0.00097 0.00492 0.01209 0.01721 0.02992 0.04369 0.04591 0.04949 0.05615 0.06292 0.07283 0.07330 0.07829 0.09710 0.09955 0.10263 0.11053 0.11215 0.11743 0.11958 0.13584 0.13608 0.14037 0.14385 0.14762 0.16188 0.16874 0.17353 0.17924 0.18212 0.18919 0.19310 0.19776 0.20699 0.20988 0.21479 0.21748 0.22431 0.22821 0.23167 0.23500 0.24013 0.24716 0.25236 0.25831 0.26527 0.26700 0.27261 0.27478 0.28889 0.29319 0.29621 0.29659 0.30483 0.30939 0.31659 0.32595 0.33099 0.33728 0.35547 0.36861 0.38266 0.39385 0.43177 0.43636 0.44332 0.45779 0.46292 0.46941 0.49421 0.50594 0.52271 0.53597 0.55092 0.55920 0.56834 0.57992 0.58192 0.59589 0.60814 0.61043 0.62730 0.63510 0.66071 0.66524 0.66937 0.68025 0.69160 0.69746 0.70570 0.73069 0.73380 0.76901 0.79968 0.82265 0.82562 0.83695 0.84290 0.85153 0.86076 0.86124 0.87174 0.87579 0.87944 0.88539 0.89523 0.90823 0.91766 0.93852 0.94165 0.94935 0.96147 0.98434 0.99502 1.01869 1.03013 1.07022 1.08336 1.10723 1.11339 1.14162 1.15625 1.16876 1.18156 1.20051 1.21599 1.22095 1.25496 1.26085 1.28572 1.29295 1.30582 1.34313 1.39311 1.44980 1.46427 1.47535 1.50224 1.52120 1.52894 1.53939 1.55570 1.56659 1.57472 1.60335 1.61084 1.62486 1.67767 1.71059 1.72700 1.72933 1.76422 1.80024 1.82722 1.84507 1.86524 1.87981 1.89845 1.92793 1.93735 1.96452 1.99533 1.99986 2.01231 2.06162 2.08929 2.09420 2.13586 2.16745 2.22286 2.23567 2.26429 2.26871 2.29106 2.32576 2.36083 2.44962 2.45847 2.50915 2.53768 2.54252 2.54613 2.57448 2.59481 2.62550 2.65166 2.66853 2.67782 2.71102 2.71903 2.74562 2.76413 2.78426 2.80821 2.82545 2.85418 2.86704 2.89129 2.91455 2.92593 3.00148 3.01276 3.05149 3.07553 3.09047 3.13518 3.16127 3.18688 3.20205 3.27870 3.31782 3.33295 3.36753 3.38529 3.47280 3.54952 3.58908 3.68205 3.73786 3.80379 3.82142 3.94368 3.99760 4.04071 4.11643 4.24295 4.76243 4.82545 4.98679 4.99819 5.05640 5.14054 5.38342 5.58185 5.82896 9.76862 9.79059 23.46802 23.79375 23.84163 23.91073 23.98501 24.05076 24.12784 25.82066 25.84839 26.11499 26.28609 26.59586 26.68656 35.64496 49.84764 49.98464 215.76050 215.78615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H 0.335618 0.340839 -0.218173 -0.359240 -0.323318 -0.548578 -1.661018 1.530122 -0.986273 0.037586 0.909541 -0.346442 0.195314 0.186781 0.301092 0.268708 0.337440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O N C C C C C C C 0.335618 0.340839 0.119267 -0.359240 0.246482 -0.548578 -1.661018 1.530122 -0.790959 0.224368 0.909541 -0.346442 -0.00000 7.59023880e-01 8.43209684e-01 -9.87518300e-01 2.26811012e+02 -8.52701911e+00 2.06392985e+02 -5.81035230e+00 2.96820563e+00 1.02286335e+02 -15.4488 -9.2172 -0.0027 -0.0017 0.0014 15.0142 44.3098 73.6256 124.6401 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5391 72.8407 124.6324 163.3962 205.8071 219.2232 285.4102 295.1591 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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) 0 1-A -1395.5918378 6.719E-9 3.409E-5 0.1116121 0.1227678 -1395.46907 -1395.4681258 -1395.5182888 -10.3331234,16.1404251,-5.8073017,3.1660279,4.2233438,-1.8314101 C01 [X(C7H5Cl2N1O2)] 0.7091453 0.87781 -0.9944218 -0.9607375 0.2836248 -0.0525874 0.2723639 -0.1629898 -0.0122706 -0.1120714 0.0169876 -0.0626611 -1.1143246 0.2318908 -0.0231733 0.2059733 -0.1936269 0.0074906 -0.0289318 0.0092567 -0.0935811 -0.6480952 -0.006084 0.1105178 0.124135 -1.6576843 -0.6921633 0.153829 -0.5877654 -0.8933277 -1.6295577 -0.2515588 0.66335 -0.3232951 -0.9683548 -0.0031296 0.6061512 -0.1322757 -0.978127 -0.4192429 0.4638921 0.0350159 0.4455143 -2.1484303 -0.0532461 0.0974821 -0.4293142 -0.6227088 -0.1674384 -0.4373455 0.0315848 -0.7504566 -0.167428 -0.0130901 -0.0259494 -0.032804 -0.0346195 -0.2491862 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227.8329829|-7.2676627|205.4600422|-5.4113942|1.4428968|102.197307 0.000014033 0.000020010 0.000006485 -0.000006426 -0.000013651 -0.000013598 -0.000031191 0.000012828 0.000021119 -0.000103692 0.000002214 0.000065912 -0.000023755 0.000050277 0.000013762 -0.000013583 -0.000022200 0.000004679 0.000058601 -0.000068599 -0.000009290 -0.000021593 0.000014131 0.000023118 0.000005139 0.000021455 -0.000009517 -0.000023697 0.000013307 -0.000018710 0.000000622 -0.000026293 -0.000000406 0.000132917 0.000013875 -0.000076397 -0.000012262 -0.000004239 -0.000002610 0.000008601 -0.000005613 -0.000009247 0.000022917 -0.000010972 0.000005835 0.000016709 -0.000001586 -0.000010083 -0.000023340 0.000005056 0.000008946 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.5253,1.11,-.0923;3.5706,-.399,.1141;-1.0561,-2.8593,-.6261;-2.4147,-1.8095,.8271;-.2321,3.0266,-.0116;-.4348,-.6875,.0457;.1257,1.6953,-.0083;-.8273,.6561,.0098;.9231,-1.0202,.0639;1.486,1.3395,.0336;1.8555,.0082,.0694;-1.4183,-1.809,.1335;1.2311,-2.0549,.095;2.2342,2.1228,.0279;.4904,3.6705,-.3043;-1.1465,3.2592,-.3735;-1.6888,-3.5838,-.4814; Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C7H5Cl2NO2)] 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 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.5253,1.11,-.0923;3.5706,-.399,.1141;-1.0561,-2.8593,-.6261;-2.4147,-1.8095,.8271;-.2321,3.0266,-.0116;-.4348,-.6875,.0457;.1257,1.6953,-.0083;-.8273,.6561,.0098;.9231,-1.0202,.0639;1.486,1.3395,.0336;1.8555,.0082,.0694;-1.4183,-1.809,.1335;1.2311,-2.0549,.095;2.2342,2.1228,.0279;.4904,3.6705,-.3043;-1.1465,3.2592,-.3735;-1.6888,-3.5838,-.4814; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/ch #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 chloramben CONF1 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 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 322 A 310 A 310 506 322 52 52 852.9271155314 17 17 17 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 -0.0165462295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.283253 0.000000 4.265973 5.292162 0.000000 3.062819 6.190442 2.249360 0.000000 2.989783 5.119623 5.974957 5.371693 0.000000 2.760457 4.016377 2.356620 2.406106 3.720101 0.000000 2.716195 4.033350 4.745807 4.408579 1.378534 2.448498 0.000000 1.760603 4.523843 3.579671 3.044147 2.444236 1.400173 1.410215 0.000000 4.056275 2.719884 2.788420 3.513710 4.209127 1.398181 2.831088 2.424148 0.000000 4.019869 2.715536 4.952510 5.075606 2.408364 2.792635 1.406678 2.412297 2.426143 0.000000 4.520136 1.763298 4.145306 4.702437 3.670879 2.393809 2.417546 2.760561 1.388209 1.382100 0.000000 3.130002 5.184327 1.345837 1.214046 4.981075 1.494178 3.832018 2.537910 2.471626 4.284644 3.744871 0.000000 4.915535 2.866284 2.529484 3.726701 5.289071 2.155840 3.911127 3.404950 1.080049 3.404556 2.155694 2.661077 0.000000 4.867590 2.855279 6.006251 6.141203 2.626994 3.875855 2.151693 3.394799 3.405735 1.083226 2.148654 5.367597 4.297000 0.000000 3.961800 5.120879 6.718147 6.304804 1.011108 4.468922 2.030286 3.304865 4.725026 2.557165 3.926307 5.818936 5.786971 2.355159 0.000000 2.568903 5.989258 6.124363 5.361112 1.010608 4.032243 2.048856 2.650530 4.773683 3.283500 4.447198 5.100749 5.840622 3.589171 1.689244 0.000000 4.783643 6.177317 0.972783 2.321067 6.785346 3.199831 5.602331 4.354324 3.700204 5.880851 5.076268 1.897739 3.346023 6.943751 7.576706 6.865369 0.000000 C7H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.4499,1.2614,-.0986;3.5413,-.6248,.0673;-1.2315,-2.7851,-.6816;-2.5177,-1.6694,.7883;-.0419,3.0311,-.0059;-.4745,-.6637,.0114;.2326,1.6803,-.0186;-.783,.702,-.0082;.8601,-1.0801,.0207;1.5684,1.2404,.014;1.8546,-.1116,.0338;-1.5254,-1.7229,.0909;1.1035,-2.1322,.0393;2.3637,1.9758,.014;.7182,3.6323,-.2944;-.9413,3.324,-.3616;-1.9075,-3.4706,-.5424; 0.9307435 0.5473580 0.3535909 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= 310 RedAO= T EigKep= 1.31D-06 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 319 319 319 319 319 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1395.59183775088 -1395.59183775 1 1.391535678136e+03 -5.003674478726e+03 1.363628423551e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324407458 LenY= 11324303333 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. PT61.600S Tue Sep 6 23:41:40 2022 -101.56767 -101.56379 -19.18339 -19.13514 -14.33048 -10.33252 -10.25274 -10.25123 -10.24695 -10.22107 -10.19617 -10.19611 -9.48233 -9.47837 -7.24691 -7.24291 -7.23721 -7.23677 -7.23327 -7.23288 -1.12748 -1.03999 -0.95069 -0.90039 -0.88243 -0.83620 -0.77905 -0.73370 -0.68678 -0.63129 -0.60603 -0.54768 -0.54054 -0.51366 -0.50168 -0.49261 -0.47658 -0.45490 -0.45261 -0.43021 -0.42389 -0.40876 -0.39120 -0.38139 -0.35051 -0.34891 -0.33446 -0.32744 -0.32092 -0.30318 -0.26415 -0.22983 -0.06623 -0.02342 -0.00604 0.00097 0.00492 0.01209 0.01721 0.02992 0.04369 0.04591 0.04949 0.05615 0.06292 0.07283 0.07330 0.07829 0.09710 0.09955 0.10263 0.11053 0.11215 0.11743 0.11958 0.13584 0.13608 0.14037 0.14385 0.14762 0.16188 0.16874 0.17353 0.17924 0.18212 0.18919 0.19310 0.19776 0.20699 0.20988 0.21479 0.21748 0.22431 0.22821 0.23167 0.23500 0.24013 0.24716 0.25236 0.25831 0.26527 0.26700 0.27261 0.27478 0.28889 0.29319 0.29621 0.29659 0.30483 0.30939 0.31659 0.32595 0.33099 0.33728 0.35547 0.36861 0.38266 0.39385 0.43177 0.43636 0.44332 0.45779 0.46292 0.46941 0.49421 0.50594 0.52271 0.53597 0.55092 0.55920 0.56834 0.57992 0.58192 0.59589 0.60814 0.61043 0.62730 0.63510 0.66071 0.66524 0.66937 0.68025 0.69160 0.69746 0.70570 0.73069 0.73380 0.76901 0.79968 0.82265 0.82562 0.83695 0.84290 0.85153 0.86076 0.86124 0.87174 0.87579 0.87944 0.88539 0.89523 0.90823 0.91766 0.93852 0.94165 0.94935 0.96147 0.98434 0.99502 1.01869 1.03013 1.07022 1.08336 1.10723 1.11339 1.14162 1.15625 1.16876 1.18156 1.20051 1.21599 1.22095 1.25496 1.26085 1.28572 1.29295 1.30582 1.34313 1.39311 1.44980 1.46427 1.47535 1.50224 1.52120 1.52894 1.53939 1.55570 1.56659 1.57472 1.60335 1.61084 1.62486 1.67767 1.71059 1.72700 1.72933 1.76422 1.80024 1.82722 1.84507 1.86524 1.87981 1.89845 1.92793 1.93735 1.96452 1.99533 1.99986 2.01231 2.06162 2.08929 2.09420 2.13586 2.16745 2.22286 2.23567 2.26429 2.26871 2.29106 2.32576 2.36083 2.44962 2.45847 2.50915 2.53768 2.54252 2.54613 2.57448 2.59481 2.62550 2.65166 2.66853 2.67782 2.71102 2.71903 2.74562 2.76413 2.78426 2.80821 2.82545 2.85418 2.86704 2.89129 2.91455 2.92593 3.00148 3.01276 3.05149 3.07553 3.09047 3.13518 3.16127 3.18688 3.20205 3.27870 3.31782 3.33295 3.36753 3.38529 3.47280 3.54952 3.58908 3.68205 3.73786 3.80379 3.82142 3.94368 3.99760 4.04071 4.11643 4.24295 4.76243 4.82545 4.98679 4.99819 5.05640 5.14054 5.38342 5.58185 5.82896 9.76862 9.79059 23.46802 23.79375 23.84163 23.91073 23.98501 24.05076 24.12784 25.82066 25.84839 26.11499 26.28609 26.59586 26.68656 35.64496 49.84764 49.98464 215.76050 215.78615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H 0.335618 0.340839 -0.218173 -0.359240 -0.323318 -0.548578 -1.661018 1.530122 -0.986273 0.037586 0.909541 -0.346442 0.195314 0.186781 0.301092 0.268708 0.337440 -0.00000 1.9292 2.1432 -2.5100 3.8230 -93.3975 -59.0948 -88.1058 6.3594 5.6056 -2.5081 -13.1981 21.1046 -7.9065 6.3594 5.6056 -2.5081 0.4417 -2.2621 -2.5629 -13.7519 10.3786 -17.8263 -0.6932 -1.2867 -22.2582 -10.0240 -2232.0089 -952.5004 -140.0486 1.4634 45.1676 136.6704 -39.3060 3.9341 -0.3672 -502.6158 -401.4016 -265.5264 28.8362 29.5266 -2.2076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-09-06T00:00:00.000 0 Wavefunction chloramben CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1395.5918378 RMSD=5.743e-09 Dipole=0.7091451,0.8778104,-0.9944218 Quadrupole=-10.3331234,16.1404253,-5.8073019,3.1660284,4.2233436,-1.8314102 PG=C01 [X(C7H5Cl2N1O2)] 0 -2.5253073463 1.1100062617 -0.0922605594 0 3.5705678553 -0.3989642235 0.1140808337 0 -1.056107062 -2.8592520415 -0.6260811065 0 -2.4147146567 -1.8094762806 0.827113698 0 -0.2320806234 3.0266179568 -0.0115699381 0 -0.4348464977 -0.6875121976 0.0456621135 0 0.1257405266 1.6953372382 -0.008315407 0 -0.8272950653 0.656057759 0.0097558368 0 0.9230558369 -1.020197755 0.0639044638 0 1.4860313321 1.3395286008 0.0335588636 0 1.8555080984 0.0082124883 0.069407636 0 -1.4182935058 -1.8089747439 0.1335339384 0 1.231113807 -2.0549146724 0.094995409 0 2.2342303807 2.1228194294 0.0279047836 0 0.4904041722 3.6705471492 -0.3043347866 0 -1.1465384175 3.2592317724 -0.3734899604 0 -1.6888323468 -3.5838353913 -0.4813579335 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C7H5Cl2NO2)] 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 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.5253,1.11,-.0923;3.5706,-.399,.1141;-1.0561,-2.8593,-.6261;-2.4147,-1.8095,.8271;-.2321,3.0266,-.0116;-.4348,-.6875,.0457;.1257,1.6953,-.0083;-.8273,.6561,.0098;.9231,-1.0202,.0639;1.486,1.3395,.0336;1.8555,.0082,.0694;-1.4183,-1.809,.1335;1.2311,-2.0549,.095;2.2342,2.1228,.0279;.4904,3.6705,-.3043;-1.1465,3.2592,-.3735;-1.6888,-3.5838,-.4814; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/ch #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 chloramben CONF1 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 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 322 A 310 A 310 506 322 52 52 852.9271155314 17 17 17 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 -0.0165462295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.283253 0.000000 4.265973 5.292162 0.000000 3.062819 6.190442 2.249360 0.000000 2.989783 5.119623 5.974957 5.371693 0.000000 2.760457 4.016377 2.356620 2.406106 3.720101 0.000000 2.716195 4.033350 4.745807 4.408579 1.378534 2.448498 0.000000 1.760603 4.523843 3.579671 3.044147 2.444236 1.400173 1.410215 0.000000 4.056275 2.719884 2.788420 3.513710 4.209127 1.398181 2.831088 2.424148 0.000000 4.019869 2.715536 4.952510 5.075606 2.408364 2.792635 1.406678 2.412297 2.426143 0.000000 4.520136 1.763298 4.145306 4.702437 3.670879 2.393809 2.417546 2.760561 1.388209 1.382100 0.000000 3.130002 5.184327 1.345837 1.214046 4.981075 1.494178 3.832018 2.537910 2.471626 4.284644 3.744871 0.000000 4.915535 2.866284 2.529484 3.726701 5.289071 2.155840 3.911127 3.404950 1.080049 3.404556 2.155694 2.661077 0.000000 4.867590 2.855279 6.006251 6.141203 2.626994 3.875855 2.151693 3.394799 3.405735 1.083226 2.148654 5.367597 4.297000 0.000000 3.961800 5.120879 6.718147 6.304804 1.011108 4.468922 2.030286 3.304865 4.725026 2.557165 3.926307 5.818936 5.786971 2.355159 0.000000 2.568903 5.989258 6.124363 5.361112 1.010608 4.032243 2.048856 2.650530 4.773683 3.283500 4.447198 5.100749 5.840622 3.589171 1.689244 0.000000 4.783643 6.177317 0.972783 2.321067 6.785346 3.199831 5.602331 4.354324 3.700204 5.880851 5.076268 1.897739 3.346023 6.943751 7.576706 6.865369 0.000000 C7H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.4499,1.2614,-.0986;3.5413,-.6248,.0673;-1.2315,-2.7851,-.6816;-2.5177,-1.6694,.7883;-.0419,3.0311,-.0059;-.4745,-.6637,.0114;.2326,1.6803,-.0186;-.783,.702,-.0082;.8601,-1.0801,.0207;1.5684,1.2404,.014;1.8546,-.1116,.0338;-1.5254,-1.7229,.0909;1.1035,-2.1322,.0393;2.3637,1.9758,.014;.7182,3.6323,-.2944;-.9413,3.324,-.3616;-1.9075,-3.4706,-.5424; 0.9307435 0.5473580 0.3535909 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= 310 RedAO= T EigKep= 1.31D-06 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 319 319 319 319 319 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1395.59183775088 -1395.59183775092 -0.000000000035 -1395.59183775 2 1.391535678233e+03 -5.003674478819e+03 1.363628423547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324407458 LenY= 11324303333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8223 324.37 0.0878 0.000 51 54 0.12385 52 53 0.69333 -1395.45137164 2 Singlet-A 4.7996 258.32 0.0347 0.000 51 53 0.64032 52 54 -0.25784 3 Singlet-A 5.1203 242.14 0.0439 0.000 50 53 0.33679 52 54 0.28650 52 55 0.52621 4 Singlet-A 5.1363 241.39 0.0053 0.000 50 53 0.58128 51 53 -0.13124 52 55 -0.33509 5 Singlet-A 5.3359 232.36 0.2714 0.000 51 53 0.21013 52 54 0.52145 52 55 -0.28912 52 56 -0.17013 52 57 0.15549 52 58 -0.14350 6 Singlet-A 5.4510 227.45 0.0640 0.000 52 54 0.18231 52 56 0.64225 52 57 -0.10243 52 59 -0.14990 7 Singlet-A 5.5817 222.13 0.0215 0.000 51 54 -0.14266 52 55 0.11441 52 56 0.14019 52 57 0.63176 52 60 0.12907 8 Singlet-A 5.7268 216.50 0.0522 0.000 51 54 0.35352 52 54 0.11378 52 57 0.13983 52 58 0.53557 52 59 0.17168 9 Singlet-A 5.9920 206.92 0.0775 0.000 49 53 -0.20240 51 54 0.23386 52 56 0.11604 52 57 0.11017 52 58 -0.33399 52 59 0.46900 52 60 -0.15266 10 Singlet-A 6.0214 205.91 0.1853 0.000 49 53 0.39848 51 54 -0.30982 52 56 0.10678 52 58 0.15876 52 59 0.40614 PT1978.400S Tue Sep 6 23:45:49 2022 -101.56767 -101.56379 -19.18339 -19.13514 -14.33048 -10.33252 -10.25274 -10.25123 -10.24695 -10.22107 -10.19617 -10.19611 -9.48233 -9.47837 -7.24691 -7.24291 -7.23721 -7.23677 -7.23327 -7.23288 -1.12748 -1.03999 -0.95069 -0.90039 -0.88243 -0.83620 -0.77905 -0.73370 -0.68678 -0.63129 -0.60603 -0.54768 -0.54054 -0.51366 -0.50168 -0.49261 -0.47658 -0.45490 -0.45261 -0.43021 -0.42389 -0.40876 -0.39120 -0.38139 -0.35051 -0.34891 -0.33446 -0.32744 -0.32092 -0.30318 -0.26415 -0.22983 -0.06623 -0.02342 -0.00604 0.00097 0.00492 0.01209 0.01721 0.02992 0.04369 0.04591 0.04949 0.05615 0.06292 0.07283 0.07330 0.07829 0.09710 0.09955 0.10263 0.11053 0.11215 0.11743 0.11958 0.13584 0.13608 0.14037 0.14385 0.14762 0.16188 0.16874 0.17353 0.17924 0.18212 0.18919 0.19310 0.19776 0.20699 0.20988 0.21479 0.21748 0.22431 0.22821 0.23167 0.23500 0.24013 0.24716 0.25236 0.25831 0.26527 0.26700 0.27261 0.27478 0.28889 0.29319 0.29621 0.29659 0.30483 0.30939 0.31659 0.32595 0.33099 0.33728 0.35547 0.36861 0.38266 0.39385 0.43177 0.43636 0.44332 0.45779 0.46292 0.46941 0.49421 0.50594 0.52271 0.53597 0.55092 0.55920 0.56834 0.57992 0.58192 0.59589 0.60814 0.61043 0.62730 0.63510 0.66071 0.66524 0.66937 0.68025 0.69160 0.69746 0.70570 0.73069 0.73380 0.76901 0.79968 0.82265 0.82562 0.83695 0.84290 0.85153 0.86076 0.86124 0.87174 0.87579 0.87944 0.88539 0.89523 0.90823 0.91766 0.93852 0.94165 0.94935 0.96147 0.98434 0.99502 1.01869 1.03013 1.07022 1.08336 1.10723 1.11339 1.14162 1.15625 1.16876 1.18156 1.20051 1.21599 1.22095 1.25496 1.26085 1.28572 1.29295 1.30582 1.34313 1.39311 1.44980 1.46427 1.47535 1.50224 1.52120 1.52894 1.53939 1.55570 1.56659 1.57472 1.60335 1.61084 1.62486 1.67767 1.71059 1.72700 1.72933 1.76422 1.80024 1.82722 1.84507 1.86524 1.87981 1.89845 1.92793 1.93735 1.96452 1.99533 1.99986 2.01231 2.06162 2.08929 2.09420 2.13586 2.16745 2.22286 2.23567 2.26429 2.26871 2.29106 2.32576 2.36083 2.44962 2.45847 2.50915 2.53768 2.54252 2.54613 2.57448 2.59481 2.62550 2.65166 2.66853 2.67782 2.71102 2.71903 2.74562 2.76413 2.78426 2.80821 2.82545 2.85418 2.86704 2.89129 2.91455 2.92593 3.00148 3.01276 3.05149 3.07553 3.09047 3.13518 3.16127 3.18688 3.20205 3.27870 3.31782 3.33295 3.36753 3.38529 3.47280 3.54952 3.58908 3.68205 3.73786 3.80379 3.82142 3.94368 3.99760 4.04071 4.11643 4.24295 4.76243 4.82545 4.98679 4.99819 5.05640 5.14054 5.38342 5.58185 5.82896 9.76862 9.79059 23.46802 23.79375 23.84163 23.91073 23.98501 24.05076 24.12784 25.82066 25.84839 26.11499 26.28609 26.59586 26.68656 35.64496 49.84764 49.98464 215.76050 215.78615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H 0.335618 0.340839 -0.218173 -0.359240 -0.323318 -0.548578 -1.661018 1.530122 -0.986273 0.037586 0.909541 -0.346442 0.195314 0.186781 0.301092 0.268708 0.337440 -0.00000 1.9292 2.1432 -2.5100 3.8230 -93.3975 -59.0948 -88.1058 6.3594 5.6056 -2.5081 -13.1981 21.1046 -7.9065 6.3594 5.6056 -2.5081 0.4417 -2.2621 -2.5629 -13.7519 10.3786 -17.8263 -0.6932 -1.2867 -22.2582 -10.0240 -2232.0090 -952.5004 -140.0486 1.4634 45.1676 136.6704 -39.3060 3.9341 -0.3672 -502.6158 -401.4016 -265.5264 28.8362 29.5266 -2.2076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-09-06T00:00:00.000 0 Electronicspectrum chloramben CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1395.5918378 RMSD=2.251e-09 PG=C01 [X(C7H5Cl2N1O2)] 0 -2.5253073463 1.1100062617 -0.0922605594 0 3.5705678553 -0.3989642235 0.1140808337 0 -1.056107062 -2.8592520415 -0.6260811065 0 -2.4147146567 -1.8094762806 0.827113698 0 -0.2320806234 3.0266179568 -0.0115699381 0 -0.4348464977 -0.6875121976 0.0456621135 0 0.1257405266 1.6953372382 -0.008315407 0 -0.8272950653 0.656057759 0.0097558368 0 0.9230558369 -1.020197755 0.0639044638 0 1.4860313321 1.3395286008 0.0335588636 0 1.8555080984 0.0082124883 0.069407636 0 -1.4182935058 -1.8089747439 0.1335339384 0 1.231113807 -2.0549146724 0.094995409 0 2.2342303807 2.1228194294 0.0279047836 0 0.4904041722 3.6705471492 -0.3043347866 0 -1.1465384175 3.2592317724 -0.3734899604 0 -1.6888323468 -3.5838353913 -0.4813579335 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C7H5Cl2NO2)] 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 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.5253,1.11,-.0923;3.5706,-.399,.1141;-1.0561,-2.8593,-.6261;-2.4147,-1.8095,.8271;-.2321,3.0266,-.0116;-.4348,-.6875,.0457;.1257,1.6953,-.0083;-.8273,.6561,.0098;.9231,-1.0202,.0639;1.486,1.3395,.0336;1.8555,.0082,.0694;-1.4183,-1.809,.1335;1.2311,-2.0549,.095;2.2342,2.1228,.0279;.4904,3.6705,-.3043;-1.1465,3.2592,-.3735;-1.6888,-3.5838,-.4814; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/ch #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 chloramben CONF1 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 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 601 A 529 A 529 785 601 52 52 852.9271155314 17 17 17 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 -0.0165462295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.283253 0.000000 4.265973 5.292162 0.000000 3.062819 6.190442 2.249360 0.000000 2.989783 5.119623 5.974957 5.371693 0.000000 2.760457 4.016377 2.356620 2.406106 3.720101 0.000000 2.716195 4.033350 4.745807 4.408579 1.378534 2.448498 0.000000 1.760603 4.523843 3.579671 3.044147 2.444236 1.400173 1.410215 0.000000 4.056275 2.719884 2.788420 3.513710 4.209127 1.398181 2.831088 2.424148 0.000000 4.019869 2.715536 4.952510 5.075606 2.408364 2.792635 1.406678 2.412297 2.426143 0.000000 4.520136 1.763298 4.145306 4.702437 3.670879 2.393809 2.417546 2.760561 1.388209 1.382100 0.000000 3.130002 5.184327 1.345837 1.214046 4.981075 1.494178 3.832018 2.537910 2.471626 4.284644 3.744871 0.000000 4.915535 2.866284 2.529484 3.726701 5.289071 2.155840 3.911127 3.404950 1.080049 3.404556 2.155694 2.661077 0.000000 4.867590 2.855279 6.006251 6.141203 2.626994 3.875855 2.151693 3.394799 3.405735 1.083226 2.148654 5.367597 4.297000 0.000000 3.961800 5.120879 6.718147 6.304804 1.011108 4.468922 2.030286 3.304865 4.725026 2.557165 3.926307 5.818936 5.786971 2.355159 0.000000 2.568903 5.989258 6.124363 5.361112 1.010608 4.032243 2.048856 2.650530 4.773683 3.283500 4.447198 5.100749 5.840622 3.589171 1.689244 0.000000 4.783643 6.177317 0.972783 2.321067 6.785346 3.199831 5.602331 4.354324 3.700204 5.880851 5.076268 1.897739 3.346023 6.943751 7.576706 6.865369 0.000000 C7H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;1;2;5;3;4;13;14;15;16;17/rA:17nCl0Cl0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.4499,1.2614,-.0986;3.5413,-.6248,.0673;-1.2315,-2.7851,-.6816;-2.5177,-1.6694,.7883;-.0419,3.0311,-.0059;-.4745,-.6637,.0114;.2326,1.6803,-.0186;-.783,.702,-.0082;.8601,-1.0801,.0207;1.5684,1.2404,.014;1.8546,-.1116,.0338;-1.5254,-1.7229,.0909;1.1035,-2.1322,.0393;2.3637,1.9758,.014;.7182,3.6323,-.2944;-.9413,3.324,-.3616;-1.9075,-3.4706,-.5424; 0.9307435 0.5473580 0.3535909 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= 529 RedAO= T EigKep= 1.01D-06 NBF= 529 NBsUse= 528 1.00D-06 EigRej= 8.19D-07 NBFU= 528 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= 597 597 597 597 597 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1395.59391524960 -1395.63438889017 -0.040473640568 -1395.63432176532 0.000067124848 -1395.63470392220 -0.000382156885 -1395.63473489876 -0.000030976555 -1395.63473676486 -0.000001866102 -1395.63473723636 -0.000000471495 -1395.63473725194 -0.000000015584 -1395.63473725473 -0.000000002792 -1395.63473725485 -0.000000000120 -1395.63473725496 -0.000000000107 -1395.63473725504 -0.000000000083 -1395.63473725500 0.000000000041 -1395.63473725 13 1.391339510601e+03 -5.003786290586e+03 1.363893503441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323888258 LenY= 11323526456 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. PT2154.900S Tue Sep 6 23:50:19 2022 -101.56508 -101.56162 -19.18239 -19.13317 -14.32914 -10.32881 -10.25042 -10.24887 -10.24462 -10.21890 -10.19399 -10.19392 -9.47987 -9.47636 -7.24373 -7.24017 -7.23516 -7.23467 -7.23164 -7.23125 -1.12333 -1.03607 -0.94777 -0.89723 -0.87887 -0.83331 -0.77650 -0.73125 -0.68407 -0.62860 -0.60352 -0.54508 -0.53807 -0.51168 -0.49963 -0.49015 -0.47472 -0.45264 -0.45007 -0.42933 -0.42223 -0.40658 -0.38858 -0.38065 -0.34967 -0.34793 -0.33316 -0.32639 -0.32011 -0.30174 -0.26316 -0.22918 -0.06571 -0.02433 -0.00706 -0.00017 0.00454 0.01241 0.01592 0.02711 0.04080 0.04524 0.04820 0.05508 0.06141 0.07121 0.07183 0.07684 0.09841 0.09875 0.10061 0.10887 0.10994 0.11551 0.11816 0.13259 0.13325 0.13799 0.14160 0.14237 0.15853 0.16485 0.16619 0.17570 0.17785 0.17989 0.19031 0.19416 0.19842 0.20065 0.20626 0.20848 0.21694 0.22075 0.22521 0.22615 0.23406 0.23706 0.24176 0.24860 0.25608 0.25678 0.25960 0.26583 0.27060 0.27923 0.28206 0.28268 0.28882 0.29379 0.29816 0.30638 0.31725 0.31756 0.32620 0.33654 0.34621 0.35319 0.35429 0.35647 0.37053 0.37660 0.38401 0.38899 0.39195 0.41235 0.41708 0.42300 0.43070 0.43654 0.44898 0.45554 0.45588 0.46563 0.46757 0.47354 0.47817 0.48936 0.50052 0.52092 0.53077 0.53951 0.54997 0.55153 0.56229 0.56430 0.56925 0.57436 0.58133 0.58397 0.59062 0.59883 0.60826 0.62106 0.62729 0.63110 0.63329 0.64277 0.65582 0.65776 0.66508 0.67650 0.68224 0.69150 0.70749 0.71366 0.72336 0.73679 0.74238 0.75877 0.76302 0.77701 0.78771 0.79544 0.81269 0.81979 0.83254 0.83577 0.84504 0.86555 0.88033 0.89695 0.90905 0.91520 0.92737 0.93334 0.95371 0.96653 0.98665 0.99599 1.00908 1.02756 1.03003 1.03432 1.04534 1.06130 1.07187 1.07616 1.08703 1.08990 1.10006 1.11622 1.12809 1.13035 1.13601 1.14149 1.15141 1.16023 1.16953 1.17392 1.17741 1.19194 1.19650 1.20148 1.20877 1.21663 1.22355 1.23722 1.24694 1.25669 1.27474 1.27631 1.28876 1.29295 1.30655 1.31515 1.32071 1.32315 1.33302 1.34162 1.35142 1.36438 1.37083 1.38428 1.39755 1.41484 1.42419 1.43281 1.44390 1.46213 1.47008 1.47231 1.47683 1.49054 1.50037 1.50761 1.51606 1.52452 1.52780 1.56128 1.57256 1.59059 1.60787 1.63031 1.63390 1.65005 1.67598 1.68196 1.69661 1.71919 1.74262 1.75833 1.78375 1.80326 1.81004 1.84378 1.84917 1.88909 1.90497 1.92061 1.94639 1.96161 1.97457 1.99234 2.01207 2.03379 2.04510 2.06184 2.08277 2.08931 2.09923 2.11932 2.12234 2.15079 2.16034 2.18426 2.19291 2.20394 2.22031 2.23927 2.24318 2.26613 2.27830 2.30982 2.33055 2.33908 2.34909 2.37378 2.37704 2.38634 2.39723 2.43572 2.46024 2.47850 2.53075 2.53997 2.56017 2.59748 2.60303 2.61793 2.65260 2.68846 2.69989 2.72384 2.75312 2.77930 2.79951 2.80621 2.82132 2.84238 2.85159 2.87218 2.87484 2.89175 2.90551 2.91159 2.92308 2.93421 2.94399 2.96978 2.97220 2.98393 3.00621 3.03902 3.05044 3.07400 3.10119 3.11234 3.14703 3.17384 3.19529 3.19856 3.21752 3.23716 3.24166 3.25760 3.26713 3.30466 3.32360 3.33179 3.35322 3.36480 3.36963 3.37178 3.41723 3.43668 3.45901 3.46914 3.48759 3.50764 3.51099 3.53530 3.55605 3.57127 3.59714 3.60685 3.61362 3.63202 3.67196 3.68411 3.69951 3.71658 3.73400 3.74753 3.77653 3.80352 3.84519 3.88784 3.91631 3.95147 3.97193 3.99434 4.01642 4.03263 4.04125 4.05994 4.10912 4.13717 4.15357 4.18508 4.20270 4.21955 4.23308 4.28186 4.29417 4.31271 4.34059 4.34484 4.37615 4.40598 4.41643 4.43669 4.43889 4.45655 4.50758 4.55429 4.60432 4.64628 4.66895 4.71472 4.73586 4.81125 4.82342 4.87725 4.89983 5.01879 5.02960 5.05285 5.06585 5.08503 5.11423 5.14480 5.15345 5.17969 5.19183 5.20115 5.24127 5.25793 5.26232 5.28150 5.30856 5.35667 5.38339 5.42801 5.45379 5.48822 5.50875 5.54902 5.58532 5.59760 5.63111 5.67592 5.72611 5.80905 5.84272 5.89771 5.95310 5.99099 6.02247 6.10665 6.30735 6.32475 6.35666 6.39105 6.51131 6.87591 6.94216 7.03513 7.10803 7.12180 7.13028 7.16129 7.21086 7.22414 7.28900 7.31150 7.32738 7.34083 7.38264 7.41233 7.42529 7.43247 7.47486 7.55983 7.61232 7.62054 7.64400 7.67946 7.84006 7.88641 7.90991 7.91750 7.94097 7.96919 7.97836 8.14531 8.25788 8.27825 8.32503 8.40308 8.48634 8.67074 9.35305 10.02078 10.07248 10.33400 10.42353 10.71634 11.11265 11.23604 14.36602 14.38438 14.38909 14.44628 14.47601 14.66824 14.72287 14.85838 15.01873 15.21896 23.98157 24.86185 24.97048 25.05667 25.32879 25.36650 25.74866 26.04009 26.16273 27.01865 27.34673 28.12582 28.46325 36.04255 50.16378 50.45463 216.03090 216.09150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H -0.333091 -0.298427 -0.566638 -0.796704 -0.889697 0.065115 -0.283031 1.489473 -1.098840 -0.796614 1.621324 0.716470 0.169731 0.170754 0.260709 0.255519 0.313947 -0.00000 1.9320 2.1551 -2.4890 3.8173 -93.4026 -59.0380 -87.5328 6.2395 5.5176 -2.1998 -13.4115 20.9532 -7.5417 6.2395 5.5176 -2.1998 -0.1749 -1.7774 -2.6147 -13.1221 10.4467 -17.4734 -0.7951 -1.2779 -22.0356 -10.0227 -2230.8692 -950.3730 -138.6555 2.7136 43.8912 134.2798 -36.0431 3.9401 0.0269 -504.3155 -399.4670 -263.5275 28.4957 29.2772 -2.0946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-09-06T00:00:00.000 0 Single Point chloramben CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1395.6347373 RMSD=4.073e-09 Dipole=0.7099061,0.8826293,-0.9861846 Quadrupole=-10.4799254,16.0215906,-5.5416652,3.0729806,4.1432148,-1.6027232 PG=C01 [X(C7H5Cl2N1O2)] 0 -2.5253073463 1.1100062617 -0.0922605594 0 3.5705678553 -0.3989642235 0.1140808337 0 -1.056107062 -2.8592520415 -0.6260811065 0 -2.4147146567 -1.8094762806 0.827113698 0 -0.2320806234 3.0266179568 -0.0115699381 0 -0.4348464977 -0.6875121976 0.0456621135 0 0.1257405266 1.6953372382 -0.008315407 0 -0.8272950653 0.656057759 0.0097558368 0 0.9230558369 -1.020197755 0.0639044638 0 1.4860313321 1.3395286008 0.0335588636 0 1.8555080984 0.0082124883 0.069407636 0 -1.4182935058 -1.8089747439 0.1335339384 0 1.231113807 -2.0549146724 0.094995409 0 2.2342303807 2.1228194294 0.0279047836 0 0.4904041722 3.6705471492 -0.3043347866 0 -1.1465384175 3.2592317724 -0.3734899604 0 -1.6888323468 -3.5838353913 -0.4813579335