Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization dimethachlone CONF1 gas EM64L-G16RevC.01 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 62 62 388 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(C10H7Cl2NO2)] C1[X(C10H7Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 237.01849999999985 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6019,-2.6164,.5878;2.6011,2.617,-.5877;-2.0631,-1.8198,-1.3699;-2.063,1.8187,1.3706;-1.7407,-.0004,.0002;-3.9627,-.6119,-.4523;-3.9626,.6112,.4527;-2.5064,-.9324,-.7009;-2.5063,.931,.7021;-.327,-.0002,-.0001;.3571,1.1749,-.2768;.3575,-1.1752,.2766;1.7411,-1.1586,.2623;1.7407,1.1589,-.2623;2.4521,.0003,0;-4.457,-.4455,-1.4094;-4.4403,-1.482,-.0006;-4.4573,.4451,1.4097;-4.4398,1.4814,.0007;-.1708,2.0903,-.4974;-.1702,-2.0907,.4973;3.5324,.0004,.0001; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4711095/Gau-21242.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4711095/" chk=/home/apulgar/almacen/pesticidas/E2-E3/dimethachlone/gaussian/gas/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dimethachlone CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 6 6 7 7 7 10 10 11 11 12 12 13 14 15 13 14 8 9 8 9 10 7 8 16 17 9 18 19 11 12 14 20 13 21 15 15 22 1.724 1.724 1.1964 1.1964 1.3952 1.3952 1.4137 1.5215 1.5117 1.09 1.0905 1.5117 1.09 1.0905 1.3876 1.3876 1.3838 1.0795 1.3838 1.0795 1.3847 1.3847 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 8 9 7 7 7 8 8 16 6 6 6 9 9 18 3 3 5 4 4 5 5 5 11 10 10 14 10 10 13 1 1 12 2 2 11 13 13 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 18 19 18 19 19 5 6 6 5 7 7 11 12 12 14 20 20 13 21 21 12 15 15 11 15 15 14 22 22 113.4276 123.2872 123.2851 105.5573 113.5492 113.2719 108.9546 108.7185 106.6701 105.5601 113.5568 113.2616 108.9395 108.7338 106.6699 124.9641 127.3103 107.7253 124.9646 127.311 107.7237 119.5481 119.5436 120.9083 118.7509 121.1833 120.0655 118.7507 121.1842 120.0649 119.1562 119.1457 121.6972 119.1571 119.1454 121.6967 118.1851 120.9071 120.9078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 10 10 20 20 10 10 21 21 1 1 12 12 2 2 11 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 3 6 3 6 4 7 4 7 11 12 11 12 9 18 19 9 18 19 9 18 19 3 5 3 5 3 5 4 5 4 5 4 5 14 20 14 20 13 21 13 21 2 15 2 15 1 15 1 15 14 22 14 22 13 22 13 22 179.9817 -0.1982 -0.042 179.778 179.9782 -0.3107 0.002 179.7131 129.7927 -50.2242 -50.2334 129.7497 -0.7714 -120.043 118.0833 -120.0555 120.6728 -1.2008 118.0685 -1.2031 -123.0768 -179.5726 0.6129 -57.2881 122.8973 58.6002 -121.2143 -179.6207 0.6769 -57.3338 122.9639 58.5545 -121.1479 179.4947 -0.3215 -0.4882 179.6957 179.5315 -0.2964 -0.4857 179.6865 -179.3427 1.0001 0.4756 -179.1817 -179.344 0.9986 0.4858 -179.1716 179.833 -0.1675 -0.5096 179.4899 179.8326 -0.1669 -0.51 179.4904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 403 A 388 A 630 403 1149.1488200023 22 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= 388 RedAO= T EigKep= 1.25D-06 NBF= 388 NBsUse= 387 1.00D-06 EigRej= 9.66D-07 NBFU= 387 Berny optimization. local minimum Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00736 0.01187 0.01691 0.02035 0.02226 0.02257 0.02261 0.02280 0.02291 0.02295 0.02298 0.02302 0.02356 0.03476 0.04074 0.04756 0.05359 0.05775 0.08747 0.08755 0.09141 0.11403 0.15343 0.16000 0.16003 0.18110 0.22670 0.23234 0.23513 0.24257 0.25000 0.25000 0.25023 0.25067 0.25592 0.26242 0.28868 0.30027 0.30689 0.31393 0.33149 0.34728 0.34770 0.34830 0.34854 0.36012 0.36067 0.36190 0.41932 0.43725 0.43843 0.44007 0.45415 0.47860 0.48245 0.48292 0.56879 1.06647 1.08450 -2.74388337e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.31575 3.31575 2.27497 2.27497 2.66579 2.66578 2.69703 2.89347 2.87175 2.06288 2.06268 2.87175 2.06288 2.06268 2.63568 2.63569 2.62544 2.03961 2.62544 2.03961 2.62859 2.62859 2.04233 1.96875 2.15724 2.15720 1.84354 1.98427 1.98541 1.88692 1.88977 1.87002 1.84354 1.98428 1.98540 1.88693 1.88976 1.87002 2.18237 2.21640 1.88441 2.18236 2.21641 1.88442 2.08422 2.08426 2.11471 2.06756 2.11073 2.10472 2.06755 2.11074 2.10471 2.07803 2.07585 2.12930 2.07803 2.07585 2.12930 2.05791 2.11264 2.11264 -3.13649 0.00486 0.00513 -3.13672 -3.13647 0.00491 0.00510 -3.13670 2.35873 -0.78290 -0.78284 2.35872 0.01481 -2.05125 2.08497 -2.05124 2.16589 0.01892 2.08498 0.01892 -2.12804 3.12897 -0.01237 -1.02427 2.11758 0.99616 -2.14518 3.12898 -0.01240 -1.02426 2.11755 0.99618 -2.14520 3.13775 0.01637 -0.00381 -3.12519 3.13778 0.01640 -0.00385 -3.12523 -3.13745 0.00788 -0.01600 3.12933 -3.13745 0.00789 -0.01599 3.12935 3.14130 -0.00030 -0.00403 3.13755 3.14128 -0.00030 -0.00405 3.13755 0.00003 0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00004 -0.00007 -0.00007 -0.00007 -0.00007 0.00014 0.00016 0.00016 0.00016 0.00019 0.00019 0.00016 0.00019 0.00019 -0.00011 -0.00012 -0.00014 -0.00015 -0.00014 -0.00014 -0.00012 -0.00011 -0.00015 -0.00014 -0.00015 -0.00014 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00011 0.00011 -0.00002 -0.00002 -0.00010 -0.00008 0.00002 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00004 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00007 -0.00005 -0.00003 0.00007 -0.00010 0.00005 0.00005 0.00008 0.00004 0.00004 -0.00001 0.00004 -0.00007 0.00009 -0.00003 -0.00013 -0.00007 -0.00018 -0.00012 -0.00005 -0.00006 -0.00001 -0.00007 -0.00008 -0.00003 -0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00007 -0.00005 0.00006 -0.00005 0.00006 0.00003 -0.00001 -0.00004 -0.00007 -0.00003 -0.00005 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00004 0.00002 0.00002 -0.00000 0.00012 0.00012 -0.00002 -0.00002 -0.00011 -0.00009 0.00003 0.00005 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 -0.00000 -0.00003 0.00006 -0.00006 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00003 0.00001 -0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00011 0.00005 0.00005 0.00013 0.00009 0.00009 0.00004 0.00010 -0.00003 0.00014 0.00001 -0.00020 -0.00014 -0.00025 -0.00019 0.00009 0.00010 0.00016 0.00009 0.00011 0.00016 0.00014 0.00015 0.00021 -0.00015 -0.00011 -0.00018 -0.00013 -0.00017 -0.00013 -0.00017 -0.00004 -0.00020 -0.00008 -0.00020 -0.00007 0.00002 -0.00000 -0.00004 -0.00006 -0.00002 -0.00004 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00005 0.00003 0.00002 -0.00000 3.31587 3.31587 2.27495 2.27495 2.66568 2.66568 2.69706 2.89352 2.87175 2.06288 2.06267 2.87175 2.06288 2.06267 2.63571 2.63570 2.62541 2.03960 2.62541 2.03960 2.62859 2.62859 2.04230 1.96880 2.15718 2.15720 1.84351 1.98425 1.98541 1.88694 1.88982 1.86999 1.84351 1.98425 1.98541 1.88694 1.88982 1.86999 2.18238 2.21639 1.88441 2.18240 2.21638 1.88441 2.08426 2.08423 2.11470 2.06753 2.11075 2.10472 2.06753 2.11075 2.10473 2.07798 2.07582 2.12938 2.07798 2.07582 2.12938 2.05780 2.11269 2.11269 -3.13636 0.00494 0.00521 -3.13667 -3.13637 0.00489 0.00524 -3.13669 2.35853 -0.78304 -0.78309 2.35853 0.01490 -2.05114 2.08512 -2.05115 2.16600 0.01908 2.08512 0.01908 -2.12784 3.12882 -0.01247 -1.02445 2.11744 0.99599 -2.14530 3.12881 -0.01244 -1.02446 2.11747 0.99598 -2.14527 3.13778 0.01637 -0.00384 -3.12525 3.13776 0.01635 -0.00381 -3.12521 -3.13747 0.00789 -0.01600 3.12937 -3.13748 0.00788 -0.01600 3.12936 3.14131 -0.00028 -0.00405 3.13755 3.14132 -0.00028 -0.00404 3.13755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.000608 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.757138e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 6 6 7 7 7 10 10 11 11 12 12 13 14 15 13 14 8 9 8 9 10 7 8 16 17 9 18 19 11 12 14 20 13 21 15 15 22 1.7546 1.7546 1.2039 1.2039 1.4107 1.4107 1.4272 1.5312 1.5197 1.0916 1.0915 1.5197 1.0916 1.0915 1.3947 1.3947 1.3893 1.0793 1.3893 1.0793 1.391 1.391 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 8 9 7 7 7 8 8 16 6 6 6 9 9 18 3 3 5 4 4 5 5 5 11 10 10 14 10 10 13 1 1 12 2 2 11 13 13 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 18 19 18 19 19 5 6 6 5 7 7 11 12 12 14 20 20 13 21 21 12 15 15 11 15 15 14 22 22 112.8008 123.6006 123.5986 105.627 113.6905 113.7555 108.1125 108.2757 107.144 105.6268 113.6908 113.7552 108.1128 108.2753 107.1442 125.0408 126.9902 107.969 125.04 126.9908 107.9692 119.4169 119.419 121.1641 118.4622 120.9362 120.5913 118.4621 120.9366 120.5911 119.0625 118.9373 121.9999 119.0625 118.9374 121.9998 117.9096 121.0452 121.0452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 10 10 20 20 10 10 21 21 1 1 12 12 2 2 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 3 6 3 6 4 7 4 7 11 12 11 12 9 18 19 9 18 19 9 18 19 3 5 3 5 3 5 4 5 4 5 4 5 14 20 14 20 13 21 13 21 2 15 2 15 1 15 1 15 14 22 14 22 13 22 13 -179.7074 0.2782 0.2938 -179.7206 -179.7064 0.2815 0.2923 -179.7198 135.145 -44.8569 -44.8536 135.1445 0.8484 -117.5279 119.4599 -117.5275 124.0962 1.084 119.4606 1.0843 -121.928 179.2768 -0.7085 -58.6866 121.3281 57.0758 -122.9095 179.2772 -0.7104 -58.6857 121.3267 57.0768 -122.9108 179.78 0.9381 -0.2181 -179.0599 179.7816 0.9394 -0.2204 -179.0626 -179.7627 0.4517 -0.9167 179.2977 -179.7624 0.4522 -0.9161 179.2985 179.9833 -0.0174 -0.2311 179.7682 179.9819 -0.0174 -0.2323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0227972843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6019,-2.6164,.5878;2.6011,2.617,-.5877;-2.0631,-1.8198,-1.3698;-2.063,1.8187,1.3706;-1.7407,-.0004,.0002;-3.9627,-.6119,-.4523;-3.9626,.6112,.4527;-2.5064,-.9324,-.7009;-2.5063,.931,.7021;-.327,-.0002,-.0001;.3571,1.175,-.2768;.3575,-1.1752,.2766;1.7411,-1.1586,.2623;1.7407,1.1589,-.2623;2.4521,.0002,0;-4.4571,-.4454,-1.4094;-4.4403,-1.4819,-.0006;-4.4573,.4451,1.4097;-4.4398,1.4814,.0007;-.1708,2.0903,-.4974;-.1702,-2.0907,.4973;3.5324,.0004,.0001; 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0.000000 5.422046 0.000000 5.102303 6.617722 0.000000 6.617634 5.102088 4.592304 0.000000 5.150428 5.150397 2.321513 2.321502 0.000000 6.991181 7.398015 2.441345 3.604341 2.371093 0.000000 7.398056 6.991067 3.604340 2.441353 2.371093 1.531158 0.000000 5.551581 6.315735 1.203863 3.498716 1.410673 1.519664 2.430515 0.000000 6.315727 5.551449 3.498719 1.203863 1.410669 2.430513 1.519665 2.349967 0.000000 4.007958 4.007956 2.898827 2.898768 1.427207 3.750282 3.750272 2.501052 2.501025 0.000000 4.533396 2.716105 4.091032 2.967908 2.436724 4.727202 4.442205 3.639977 3.033377 1.394744 0.000000 2.716106 4.533397 2.968062 4.090977 2.436753 4.442281 4.727234 3.033477 3.639977 1.394746 2.429814 0.000000 1.754619 4.000261 4.190840 5.036694 3.698661 5.807818 6.025264 4.375399 4.809324 2.392178 2.778779 1.389323 0.000000 4.000261 1.754619 5.036796 4.190664 3.698642 6.025254 5.807746 4.809352 4.375300 2.392178 1.389323 2.778780 2.383492 0.000000 2.715765 2.715765 5.106378 5.106231 4.218749 6.508049 6.508015 5.135647 5.135579 2.791542 2.431715 2.431716 1.390991 1.390990 0.000000 7.659239 7.815611 2.763676 4.313310 3.096502 1.091628 2.208906 2.128964 3.186470 4.400950 5.245327 5.143775 6.460152 6.541872 7.090456 0.000000 7.219808 8.249695 2.757606 4.331898 3.108543 1.091522 2.209609 2.130993 3.200545 4.414711 5.540488 4.854089 6.241170 6.779051 7.105425 1.756571 0.000000 7.815632 7.659095 4.313312 2.763685 3.096494 2.208909 1.091628 3.186477 2.128968 4.400927 5.143680 5.245341 6.541862 6.460056 7.090400 2.986505 2.409551 0.000000 8.249730 7.219674 4.331890 2.757615 3.108547 2.209607 1.091522 3.200540 2.130989 4.414702 4.854010 5.540519 6.779055 6.241087 7.105380 2.409543 2.977019 1.756573 0.000000 5.612634 2.855729 4.546363 2.554037 2.669585 4.707968 4.183452 3.897784 2.823007 2.158240 1.079315 3.409854 3.858020 2.149740 3.406753 5.124335 5.633335 4.929324 4.367521 0.000000 2.855723 5.612634 2.554229 4.546352 2.669637 4.183580 4.708051 2.823152 3.897828 2.158245 3.409855 1.079313 2.149736 3.858019 3.406750 4.929470 4.367654 5.124403 5.633418 4.305864 0.000000 2.862981 2.862983 6.091127 6.090967 5.299504 7.582368 7.582330 6.192677 6.192604 3.872297 3.410930 3.410930 2.157187 2.157187 1.080755 8.150154 8.165342 8.150091 8.165290 4.298941 4.298937 0.000000 C10H7Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.7185,2.6677,.4827;-2.7184,-2.6677,-.4827;2.003,1.8982,-1.2919;2.0029,-1.8982,1.2919;1.6607,0,0;3.9049,.6279,-.4379;3.9048,-.628,.438;2.4414,.9699,-.6632;2.4414,-.9699,.6632;.2335,0,0;-.4515,-1.1946,-.2212;-.4515,1.1946,.2212;-1.8407,1.1727,.2124;-1.8406,-1.1727,-.2124;-2.558,0,0;4.3734,.4826,-1.4131;4.3898,1.4882,.027;4.3734,-.4826,1.4132;4.3897,-1.4883,-.0269;.0823,-2.1196,-.3771;.0822,2.1197,.3771;-3.6388,0,0; 0.6180555 0.3284246 0.2325003 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= 399 399 399 399 399 MxSgAt= 22 MxSgA2= 22. 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= 388 RedAO= T EigKep= 1.11D-06 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 22 MxSgA2= 22. 1 1.35776779e+00 -3.21210499e-04 2.89661878e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007385383 -0.012248166 0.002882542 0.007379089 0.012249800 -0.002880636 0.004837128 -0.010962663 -0.008174357 0.004855759 0.010950386 0.008277393 0.003606060 -0.000042879 0.000037717 -0.005686302 -0.002472754 -0.001640535 -0.005704245 0.002410305 0.001728273 -0.007107678 0.001668527 0.001484497 -0.007128909 -0.001529500 -0.001747744 0.004760384 -0.000012930 0.000029241 -0.003184356 0.004649711 -0.001886315 -0.003166748 -0.004653010 0.001888957 -0.003213776 0.005136476 -0.000995695 -0.003207712 -0.005148178 0.000985268 0.005432504 0.000005479 -0.000000883 0.000493710 -0.000226210 -0.001491522 0.000410779 -0.001444824 0.000179902 0.000452099 0.000210214 0.001490088 0.000451226 0.001454862 -0.000163391 -0.001108254 0.000117731 0.000869345 -0.001106779 -0.000113542 -0.000872137 0.000550638 0.000001166 -0.000000006 0.012249800 0.004382150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1511.14366003855 -1511.14366442673 -0.000004388183 -1511.14366441914 0.000000007589 -1511.14366448148 -0.000000062333 -1511.14366448532 -0.000000003844 -1511.14366448618 -0.000000000857 -1511.14366448630 -0.000000000126 -1511.14366448635 -0.000000000045 -1511.14366448629 0.000000000061 -1511.14366448633 -0.000000000041 -1511.14366449 10 1.506626282864e+03 -5.845198309038e+03 1.687184477491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324288466 LenY= 11324125616 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) PT10540.700S 2023-01-13T07:01:34.000 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 Cl Cl O O N C C C C C C C C C C H H H H H H H 0.383366 0.383397 -0.283906 -0.283889 0.339820 -0.378853 -0.378230 0.128538 0.127942 -1.227283 -0.347202 -0.348366 0.729645 0.729156 -0.850463 0.200461 0.197445 0.200429 0.197473 0.154112 0.154122 0.172286 -0.00000 -101.56704 -101.56704 -19.13722 -19.13721 -14.40013 -10.31752 -10.31751 -10.26174 -10.26174 -10.25606 -10.21831 -10.21809 -10.21071 -10.20868 -10.20868 -9.48159 -9.48159 -7.24631 -7.24631 -7.23637 -7.23637 -7.23600 -7.23600 -1.10046 -1.08187 -0.99197 -0.92503 -0.88811 -0.86203 -0.82448 -0.76975 -0.75924 -0.72165 -0.67406 -0.65310 -0.61896 -0.58173 -0.53664 -0.53563 -0.51437 -0.51224 -0.48424 -0.47899 -0.46390 -0.45864 -0.44840 -0.44440 -0.44207 -0.43629 -0.42620 -0.41315 -0.40196 -0.37680 -0.37513 -0.35192 -0.33539 -0.32730 -0.31485 -0.31447 -0.28877 -0.27055 -0.26559 -0.05654 -0.04784 -0.04310 -0.01374 -0.01266 -0.00327 0.00713 0.01593 0.01909 0.02027 0.02249 0.03861 0.04529 0.04646 0.04960 0.06118 0.06527 0.07176 0.07211 0.08066 0.08237 0.09148 0.09929 0.10114 0.10557 0.11233 0.11267 0.11443 0.12137 0.12521 0.12687 0.13159 0.13415 0.14112 0.14487 0.14839 0.15287 0.15989 0.16466 0.16621 0.16834 0.17997 0.18487 0.18531 0.18801 0.18959 0.19594 0.20148 0.20647 0.21519 0.22327 0.22849 0.23152 0.23330 0.23902 0.24170 0.24430 0.24602 0.24851 0.25212 0.25545 0.25607 0.26687 0.27327 0.27381 0.28333 0.28639 0.29377 0.29615 0.29636 0.30575 0.30992 0.31280 0.32890 0.32994 0.33517 0.33947 0.34659 0.35815 0.36419 0.36769 0.38584 0.38985 0.41907 0.42050 0.43894 0.44219 0.44486 0.45334 0.46140 0.46692 0.46814 0.48445 0.48568 0.50376 0.50447 0.52936 0.54530 0.54799 0.55682 0.55988 0.57678 0.58762 0.59402 0.59912 0.60845 0.61951 0.62437 0.63715 0.63776 0.65143 0.65997 0.66124 0.67015 0.67790 0.67857 0.68904 0.69824 0.70584 0.71555 0.73218 0.73747 0.74213 0.76875 0.80839 0.81872 0.82943 0.83190 0.84606 0.84746 0.85295 0.85303 0.86329 0.86745 0.86968 0.87995 0.88943 0.89255 0.92425 0.92845 0.93098 0.93861 0.94993 0.96348 0.97049 1.00648 1.01754 1.02140 1.04120 1.05437 1.05625 1.08408 1.09677 1.10345 1.12735 1.15146 1.17115 1.17839 1.18289 1.19485 1.20834 1.20879 1.22287 1.24220 1.24563 1.24758 1.27183 1.29354 1.29992 1.31625 1.34943 1.38663 1.39188 1.40046 1.40941 1.44582 1.48566 1.49272 1.52095 1.52156 1.53122 1.53888 1.55518 1.58093 1.58980 1.59687 1.59817 1.62037 1.63128 1.64049 1.65868 1.67706 1.69687 1.71564 1.72970 1.74687 1.79065 1.79552 1.81645 1.82181 1.83705 1.85530 1.89502 1.90512 1.91193 1.92799 1.95366 1.96323 1.98204 1.98665 2.01895 2.02372 2.04525 2.07948 2.08311 2.13160 2.14726 2.15750 2.17697 2.18360 2.21425 2.26168 2.26409 2.27533 2.29019 2.30050 2.33498 2.37412 2.41634 2.41764 2.43191 2.45537 2.49817 2.49948 2.50854 2.53641 2.55283 2.55505 2.59576 2.60335 2.62380 2.63869 2.65058 2.66583 2.67164 2.70180 2.72467 2.73254 2.74182 2.74500 2.77558 2.78812 2.81441 2.84205 2.84909 2.86747 2.87164 2.88325 2.89839 2.91034 2.91933 2.92775 2.95553 2.97571 3.06896 3.08596 3.14885 3.15264 3.17032 3.20613 3.22032 3.33345 3.33476 3.35766 3.36771 3.43531 3.44340 3.50737 3.56199 3.57366 3.59630 3.61097 3.71787 3.78656 3.82291 3.87700 3.90517 3.92478 3.93154 4.02592 4.09936 4.12574 4.19023 4.28519 4.81866 4.91956 4.98663 5.05398 5.07242 5.22798 5.22954 5.72494 5.79890 9.75843 9.78977 23.50204 23.81763 23.85032 23.85985 23.88635 23.89935 23.92565 24.04260 24.04790 24.13501 25.81975 25.82681 26.08781 26.17761 26.59440 26.61047 35.51951 49.97259 50.05234 215.74665 215.78395 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 Cl Cl O O N C C C C C C C C C C H H H H H H H 0.389149 0.389154 -0.287729 -0.287720 0.331762 -0.388964 -0.389000 0.143130 0.143121 -1.395157 -0.249840 -0.249749 0.723893 0.723899 -0.887848 0.202028 0.198926 0.202029 0.198926 0.157732 0.157731 0.174526 -0.00000 1.44189978e+00 -2.36226923e-05 4.41326795e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6649 -0.0001 0.0001 3.6649 -81.6812 -110.7651 -105.4674 -0.0005 0.0006 8.7020 17.6234 -11.4605 -6.1629 -0.0005 0.0006 8.7020 78.7930 -0.0005 0.0007 -5.8569 -0.0024 0.0019 0.8678 -0.0004 0.0008 18.6544 -3313.3300 -1780.1265 -330.1653 -0.0033 0.0052 -0.0029 47.0883 0.0014 9.9092 -939.6377 -672.1169 -380.4914 31.4389 0.0020 -0.0017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1511.1436645 5.337E-9 1.99E-5 13.1025657,-8.6579163,-4.4446494,0.0012966,-0.0003548,-6.4263587 C01 [X(C10H7Cl2N1O2)] -1.4418998 -0.0001003 0.0000849 0.000011117 -0.000023731 0.000005864 0.000011169 0.000023593 -0.000005958 -0.000014671 0.000014722 0.000016072 -0.000018983 -0.000012233 -0.000015657 -0.000071077 -0.000002005 -0.000002152 0.000011408 -0.000021230 -0.000009695 0.000012388 0.000023524 0.000007477 0.000047971 0.000021668 0.000001131 0.000046837 -0.000025387 0.000004893 -0.000021615 0.000000217 0.000001197 0.000020258 0.000022182 -0.000002491 0.000016519 -0.000020322 -0.000000422 -0.000040934 0.000035623 -0.000008872 -0.000041015 -0.000035348 0.000008238 0.000051170 0.000000113 0.000000780 -0.000003990 -0.000004630 0.000002476 -0.000006160 0.000001901 -0.000003626 -0.000003618 0.000004621 -0.000002198 -0.000007096 -0.000001928 0.000003910 0.000006537 -0.000002530 -0.000003960 0.000004057 0.000001213 0.000003100 -0.000010274 -0.000000034 -0.000000107 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6361,-2.6623,.5111;2.6355,2.6626,-.5111;-2.0855,-1.9122,-1.2715;-2.0856,1.9116,1.2718;-1.7434,-.0003,.0001;-3.9875,-.633,-.431;-3.9875,.6322,.4315;-2.524,-.9772,-.6527;-2.5241,.9766,.653;-.3162,-.0001,.0001;.3688,1.1921,-.2338;.369,-1.1923,.234;1.7581,-1.1703,.2249;1.7579,1.1704,-.2248;2.4754,.0001,0;-4.4561,-.498,-1.4076;-4.4723,-1.4883,.0431;-4.456,.4972,1.4082;-4.4725,1.4874,-.0425;-.1651,2.1154,-.3995;-.1646,-2.1156,.3997;3.5561,.0003,0; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization dimethachlone CONF1 gas EM64L-G16RevC.01 60 C1[X(C10H7Cl2NO2)] 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 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6361,-2.6623,.5111;2.6355,2.6626,-.5111;-2.0855,-1.9122,-1.2715;-2.0856,1.9116,1.2718;-1.7434,-.0003,.0001;-3.9875,-.633,-.431;-3.9875,.6322,.4315;-2.524,-.9772,-.6527;-2.5241,.9766,.653;-.3162,-.0001,.0001;.3688,1.1921,-.2338;.369,-1.1923,.234;1.7581,-1.1703,.2249;1.7579,1.1704,-.2248;2.4754,.0001,0;-4.4561,-.498,-1.4076;-4.4723,-1.4883,.0431;-4.456,.4972,1.4082;-4.4725,1.4874,-.0425;-.1651,2.1154,-.3995;-.1646,-2.1156,.3997;3.5561,.0003,0; Optimization dimethachlone CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/E2-E3/dimethachlone/gaussian/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 6 6 7 7 7 10 10 11 11 12 12 13 14 15 13 14 8 9 8 9 10 7 8 16 17 9 18 19 11 12 14 20 13 21 15 15 22 1.7546 1.7546 1.2039 1.2039 1.4107 1.4107 1.4272 1.5312 1.5197 1.0916 1.0915 1.5197 1.0916 1.0915 1.3947 1.3947 1.3893 1.0793 1.3893 1.0793 1.391 1.391 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 8 9 7 7 7 8 8 16 6 6 6 9 9 18 3 3 5 4 4 5 5 5 11 10 10 14 10 10 13 1 1 12 2 2 11 13 13 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 18 19 18 19 19 5 6 6 5 7 7 11 12 12 14 20 20 13 21 21 12 15 15 11 15 15 14 22 22 112.8008 123.6006 123.5986 105.627 113.6905 113.7555 108.1125 108.2757 107.144 105.6268 113.6908 113.7552 108.1128 108.2753 107.1442 125.0408 126.9902 107.969 125.04 126.9908 107.9692 119.4169 119.419 121.1641 118.4622 120.9362 120.5913 118.4621 120.9366 120.5911 119.0625 118.9373 121.9999 119.0625 118.9374 121.9998 117.9096 121.0452 121.0452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 10 10 20 20 10 10 21 21 1 1 12 12 2 2 11 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 3 6 3 6 4 7 4 7 11 12 11 12 9 18 19 9 18 19 9 18 19 3 5 3 5 3 5 4 5 4 5 4 5 14 20 14 20 13 21 13 21 2 15 2 15 1 15 1 15 14 22 14 22 13 22 13 22 -179.7074 0.2782 0.2938 -179.7206 -179.7064 0.2815 0.2923 -179.7198 135.145 -44.8569 -44.8536 135.1445 0.8484 -117.5279 119.4599 -117.5275 124.0962 1.084 119.4606 1.0843 -121.928 179.2768 -0.7085 -58.6866 121.3281 57.0758 -122.9095 179.2772 -0.7104 -58.6857 121.3267 57.0768 -122.9108 179.78 0.9381 -0.2181 -179.0599 179.7816 0.9394 -0.2204 -179.0626 -179.7627 0.4517 -0.9167 179.2977 -179.7624 0.4522 -0.9161 179.2985 179.9833 -0.0174 -0.2311 179.7682 179.9819 -0.0174 -0.2323 179.7684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00552 0.00771 0.00939 0.01648 0.01661 0.01773 0.01998 0.02185 0.02256 0.02379 0.02515 0.03002 0.03023 0.03067 0.03457 0.04012 0.04451 0.04654 0.06838 0.06987 0.08959 0.09248 0.11237 0.11872 0.12141 0.15893 0.16023 0.16927 0.18316 0.18385 0.19972 0.20697 0.21689 0.22066 0.22169 0.23637 0.25503 0.25909 0.27254 0.27473 0.29861 0.30757 0.33312 0.33601 0.33664 0.34161 0.34313 0.36468 0.36522 0.36731 0.38371 0.39815 0.42609 0.45023 0.46820 0.46910 0.51083 0.85737 0.87128 Angle between quadratic step and forces= 49.05 degrees. 1 2 0.00008080 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.31575 3.31575 2.27497 2.27497 2.66579 2.66578 2.69703 2.89347 2.87175 2.06288 2.06268 2.87175 2.06288 2.06268 2.63568 2.63569 2.62544 2.03961 2.62544 2.03961 2.62859 2.62859 2.04233 1.96875 2.15724 2.15720 1.84354 1.98427 1.98541 1.88692 1.88977 1.87002 1.84354 1.98428 1.98540 1.88693 1.88976 1.87002 2.18237 2.21640 1.88441 2.18236 2.21641 1.88442 2.08422 2.08426 2.11471 2.06756 2.11073 2.10472 2.06755 2.11074 2.10471 2.07803 2.07585 2.12930 2.07803 2.07585 2.12930 2.05791 2.11264 2.11264 -3.13649 0.00486 0.00513 -3.13672 -3.13647 0.00491 0.00510 -3.13670 2.35873 -0.78290 -0.78284 2.35872 0.01481 -2.05125 2.08497 -2.05124 2.16589 0.01892 2.08498 0.01892 -2.12804 3.12897 -0.01237 -1.02427 2.11758 0.99616 -2.14518 3.12898 -0.01240 -1.02426 2.11755 0.99618 -2.14520 3.13775 0.01637 -0.00381 -3.12519 3.13778 0.01640 -0.00385 -3.12523 -3.13745 0.00788 -0.01600 3.12933 -3.13745 0.00789 -0.01599 3.12935 3.14130 -0.00030 -0.00403 3.13755 3.14128 -0.00030 -0.00405 3.13755 0.00003 0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00015 -0.00002 -0.00002 -0.00014 -0.00013 0.00002 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00005 -0.00002 -0.00004 0.00001 -0.00000 0.00005 0.00006 -0.00007 -0.00003 0.00001 -0.00000 0.00004 0.00006 -0.00007 0.00004 -0.00004 0.00000 0.00005 -0.00005 -0.00000 0.00005 0.00001 -0.00006 -0.00000 0.00004 -0.00003 -0.00000 0.00003 -0.00003 -0.00007 -0.00003 0.00010 -0.00007 -0.00003 0.00010 -0.00014 0.00007 0.00007 0.00007 -0.00000 0.00005 -0.00002 0.00005 -0.00006 0.00008 -0.00004 -0.00012 -0.00009 -0.00015 -0.00011 -0.00010 -0.00013 -0.00004 -0.00014 -0.00017 -0.00008 -0.00005 -0.00008 0.00001 -0.00001 0.00006 0.00000 0.00008 -0.00002 0.00006 -0.00002 0.00010 -0.00001 0.00011 -0.00004 0.00008 0.00001 -0.00006 -0.00002 -0.00009 -0.00002 -0.00008 0.00002 -0.00005 -0.00002 0.00001 0.00005 0.00008 -0.00002 0.00000 0.00004 0.00007 0.00001 0.00002 -0.00001 -0.00000 0.00004 0.00002 0.00001 -0.00001 0.00015 0.00015 -0.00002 -0.00002 -0.00014 -0.00013 0.00002 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00005 -0.00002 -0.00004 0.00001 -0.00000 0.00005 0.00006 -0.00007 -0.00003 0.00001 -0.00000 0.00004 0.00006 -0.00007 0.00004 -0.00004 0.00000 0.00005 -0.00005 -0.00000 0.00005 0.00001 -0.00006 -0.00000 0.00004 -0.00003 -0.00000 0.00003 -0.00003 -0.00007 -0.00003 0.00010 -0.00007 -0.00003 0.00010 -0.00014 0.00007 0.00007 0.00007 -0.00000 0.00005 -0.00002 0.00006 -0.00006 0.00008 -0.00004 -0.00012 -0.00009 -0.00015 -0.00011 -0.00010 -0.00013 -0.00004 -0.00014 -0.00017 -0.00008 -0.00005 -0.00008 0.00001 -0.00001 0.00006 0.00000 0.00008 -0.00002 0.00006 -0.00002 0.00010 -0.00001 0.00011 -0.00004 0.00008 0.00001 -0.00006 -0.00002 -0.00009 -0.00002 -0.00008 0.00002 -0.00005 -0.00002 0.00001 0.00005 0.00008 -0.00002 0.00000 0.00004 0.00007 0.00001 0.00002 -0.00001 -0.00000 0.00004 0.00002 0.00001 -0.00001 3.31590 3.31590 2.27495 2.27495 2.66565 2.66565 2.69705 2.89355 2.87175 2.06288 2.06268 2.87175 2.06288 2.06268 2.63572 2.63572 2.62541 2.03960 2.62541 2.03960 2.62860 2.62860 2.04229 1.96882 2.15718 2.15718 1.84350 1.98428 1.98540 1.88697 1.88983 1.86995 1.84350 1.98428 1.98540 1.88697 1.88983 1.86995 2.18241 2.21636 1.88442 2.18241 2.21636 1.88442 2.08427 2.08427 2.11465 2.06755 2.11077 2.10468 2.06755 2.11077 2.10468 2.07796 2.07582 2.12940 2.07796 2.07582 2.12940 2.05777 2.11271 2.11271 -3.13641 0.00485 0.00518 -3.13674 -3.13641 0.00485 0.00518 -3.13674 2.35860 -0.78299 -0.78299 2.35860 0.01471 -2.05138 2.08493 -2.05138 2.16572 0.01884 2.08493 0.01884 -2.12804 3.12896 -0.01230 -1.02427 2.11766 0.99614 -2.14512 3.12896 -0.01230 -1.02427 2.11766 0.99614 -2.14512 3.13776 0.01631 -0.00383 -3.12528 3.13776 0.01631 -0.00383 -3.12528 -3.13747 0.00790 -0.01595 3.12942 -3.13747 0.00790 -0.01595 3.12942 3.14131 -0.00028 -0.00405 3.13754 3.14131 -0.00028 -0.00405 3.13754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.000258 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.318510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 6 6 7 7 7 10 10 11 11 12 12 13 14 15 13 14 8 9 8 9 10 7 8 16 17 9 18 19 11 12 14 20 13 21 15 15 22 1.7546 1.7546 1.2039 1.2039 1.4107 1.4107 1.4272 1.5312 1.5197 1.0916 1.0915 1.5197 1.0916 1.0915 1.3947 1.3947 1.3893 1.0793 1.3893 1.0793 1.391 1.391 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 8 9 7 7 7 8 8 16 6 6 6 9 9 18 3 3 5 4 4 5 5 5 11 10 10 14 10 10 13 1 1 12 2 2 11 13 13 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 18 19 18 19 19 5 6 6 5 7 7 11 12 12 14 20 20 13 21 21 12 15 15 11 15 15 14 22 22 112.8008 123.6006 123.5986 105.627 113.6905 113.7555 108.1125 108.2757 107.144 105.6268 113.6908 113.7552 108.1128 108.2753 107.1442 125.0408 126.9902 107.969 125.04 126.9908 107.9692 119.4169 119.419 121.1641 118.4622 120.9362 120.5913 118.4621 120.9366 120.5911 119.0625 118.9373 121.9999 119.0625 118.9374 121.9998 117.9096 121.0452 121.0452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 10 10 20 20 10 10 21 21 1 1 12 12 2 2 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 3 6 3 6 4 7 4 7 11 12 11 12 9 18 19 9 18 19 9 18 19 3 5 3 5 3 5 4 5 4 5 4 5 14 20 14 20 13 21 13 21 2 15 2 15 1 15 1 15 14 22 14 22 13 22 13 -179.7074 0.2782 0.2938 -179.7206 -179.7064 0.2815 0.2923 -179.7198 135.145 -44.8569 -44.8536 135.1445 0.8484 -117.5279 119.4599 -117.5275 124.0962 1.084 119.4606 1.0843 -121.928 179.2768 -0.7085 -58.6866 121.3281 57.0758 -122.9095 179.2772 -0.7104 -58.6857 121.3267 57.0768 -122.9108 179.78 0.9381 -0.2181 -179.0599 179.7816 0.9394 -0.2204 -179.0626 -179.7627 0.4517 -0.9167 179.2977 -179.7624 0.4522 -0.9161 179.2985 179.9833 -0.0174 -0.2311 179.7682 179.9819 -0.0174 -0.2323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 403 A 388 A 388 630 403 62 62 1140.2667271809 22 22 22 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 -0.0228429853 0.000000 5.422046 0.000000 5.102303 6.617722 0.000000 6.617634 5.102088 4.592304 0.000000 5.150428 5.150397 2.321513 2.321502 0.000000 6.991181 7.398015 2.441345 3.604341 2.371093 0.000000 7.398056 6.991067 3.604340 2.441353 2.371093 1.531158 0.000000 5.551581 6.315735 1.203863 3.498716 1.410673 1.519664 2.430515 0.000000 6.315727 5.551449 3.498719 1.203863 1.410669 2.430513 1.519665 2.349967 0.000000 4.007958 4.007956 2.898827 2.898768 1.427207 3.750282 3.750272 2.501052 2.501025 0.000000 4.533396 2.716105 4.091032 2.967908 2.436724 4.727202 4.442205 3.639977 3.033377 1.394744 0.000000 2.716106 4.533397 2.968062 4.090977 2.436753 4.442281 4.727234 3.033477 3.639977 1.394746 2.429814 0.000000 1.754619 4.000261 4.190840 5.036694 3.698661 5.807818 6.025264 4.375399 4.809324 2.392178 2.778779 1.389323 0.000000 4.000261 1.754619 5.036796 4.190664 3.698642 6.025254 5.807746 4.809352 4.375300 2.392178 1.389323 2.778780 2.383492 0.000000 2.715765 2.715765 5.106378 5.106231 4.218749 6.508049 6.508015 5.135647 5.135579 2.791542 2.431715 2.431716 1.390991 1.390990 0.000000 7.659239 7.815611 2.763676 4.313310 3.096502 1.091628 2.208906 2.128964 3.186470 4.400950 5.245327 5.143775 6.460152 6.541872 7.090456 0.000000 7.219808 8.249695 2.757606 4.331898 3.108543 1.091522 2.209609 2.130993 3.200545 4.414711 5.540488 4.854089 6.241170 6.779051 7.105425 1.756571 0.000000 7.815632 7.659095 4.313312 2.763685 3.096494 2.208909 1.091628 3.186477 2.128968 4.400927 5.143680 5.245341 6.541862 6.460056 7.090400 2.986505 2.409551 0.000000 8.249730 7.219674 4.331890 2.757615 3.108547 2.209607 1.091522 3.200540 2.130989 4.414702 4.854010 5.540519 6.779055 6.241087 7.105380 2.409543 2.977019 1.756573 0.000000 5.612634 2.855729 4.546363 2.554037 2.669585 4.707968 4.183452 3.897784 2.823007 2.158240 1.079315 3.409854 3.858020 2.149740 3.406753 5.124335 5.633335 4.929324 4.367521 0.000000 2.855723 5.612634 2.554229 4.546352 2.669637 4.183580 4.708051 2.823152 3.897828 2.158245 3.409855 1.079313 2.149736 3.858019 3.406750 4.929470 4.367654 5.124403 5.633418 4.305864 0.000000 2.862981 2.862983 6.091127 6.090967 5.299504 7.582368 7.582330 6.192677 6.192604 3.872297 3.410930 3.410930 2.157187 2.157187 1.080755 8.150154 8.165342 8.150091 8.165290 4.298941 4.298937 0.000000 C10H7Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.7185,2.6677,.4827;-2.7184,-2.6677,-.4827;2.003,1.8982,-1.2919;2.0029,-1.8982,1.2919;1.6607,0,0;3.9049,.6279,-.4379;3.9048,-.628,.438;2.4414,.9699,-.6632;2.4414,-.9699,.6632;.2335,0,0;-.4515,-1.1946,-.2212;-.4515,1.1946,.2212;-1.8407,1.1727,.2124;-1.8406,-1.1727,-.2124;-2.558,0,0;4.3734,.4826,-1.4131;4.3898,1.4882,.027;4.3734,-.4826,1.4132;4.3897,-1.4883,-.0269;.0823,-2.1196,-.3771;.0822,2.1197,.3771;-3.6388,0,0; 0.6180555 0.3284246 0.2325003 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= 388 RedAO= T EigKep= 1.11D-06 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1511.14366448634 -1511.14366448634 -0.000000000009 -1511.14366449 2 1.506626283021e+03 -5.845198308909e+03 1.687184477206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324288466 LenY= 11324125616 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6774 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2880578309. 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= 75466 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.93D-14 1.45D-09 XBig12= 2.00D+02 7.07D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.93D-14 1.45D-09 XBig12= 5.91D+01 2.04D+00. 66 vectors produced by pass 2 Test12= 2.93D-14 1.45D-09 XBig12= 7.44D-01 1.15D-01. 66 vectors produced by pass 3 Test12= 2.93D-14 1.45D-09 XBig12= 4.99D-03 7.95D-03. 66 vectors produced by pass 4 Test12= 2.93D-14 1.45D-09 XBig12= 2.00D-05 4.84D-04. 65 vectors produced by pass 5 Test12= 2.93D-14 1.45D-09 XBig12= 3.36D-08 2.09D-05. 40 vectors produced by pass 6 Test12= 2.93D-14 1.45D-09 XBig12= 5.48D-11 7.47D-07. 3 vectors produced by pass 7 Test12= 2.93D-14 1.45D-09 XBig12= 9.53D-14 3.42D-08. 1 vectors produced by pass 8 Test12= 2.93D-14 1.45D-09 XBig12= 1.62D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 439 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.715 0.000 172.785 -0.000 -2.357 97.055 256.103 0.001 280.360 -0.001 -7.416 154.671 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6664.500S 2023-01-13T07:15:33.000 -101.56704 -101.56704 -19.13722 -19.13721 -14.40013 -10.31752 -10.31751 -10.26174 -10.26174 -10.25606 -10.21831 -10.21809 -10.21071 -10.20868 -10.20868 -9.48159 -9.48159 -7.24631 -7.24631 -7.23637 -7.23637 -7.23600 -7.23600 -1.10046 -1.08187 -0.99197 -0.92503 -0.88811 -0.86203 -0.82448 -0.76975 -0.75924 -0.72165 -0.67406 -0.65310 -0.61896 -0.58173 -0.53664 -0.53563 -0.51437 -0.51224 -0.48424 -0.47899 -0.46390 -0.45864 -0.44840 -0.44440 -0.44207 -0.43629 -0.42620 -0.41315 -0.40196 -0.37680 -0.37513 -0.35192 -0.33539 -0.32730 -0.31485 -0.31447 -0.28877 -0.27055 -0.26559 -0.05654 -0.04784 -0.04310 -0.01374 -0.01266 -0.00327 0.00713 0.01593 0.01909 0.02027 0.02249 0.03861 0.04529 0.04646 0.04960 0.06118 0.06527 0.07176 0.07211 0.08066 0.08237 0.09148 0.09929 0.10114 0.10557 0.11233 0.11267 0.11443 0.12137 0.12521 0.12687 0.13159 0.13415 0.14112 0.14487 0.14839 0.15287 0.15989 0.16466 0.16621 0.16834 0.17997 0.18487 0.18531 0.18801 0.18959 0.19594 0.20148 0.20647 0.21519 0.22327 0.22849 0.23152 0.23330 0.23902 0.24170 0.24430 0.24602 0.24851 0.25212 0.25545 0.25607 0.26687 0.27327 0.27381 0.28333 0.28639 0.29377 0.29615 0.29636 0.30575 0.30992 0.31280 0.32890 0.32994 0.33517 0.33947 0.34659 0.35815 0.36419 0.36769 0.38584 0.38985 0.41907 0.42050 0.43894 0.44219 0.44486 0.45334 0.46140 0.46692 0.46814 0.48445 0.48568 0.50376 0.50447 0.52936 0.54530 0.54799 0.55682 0.55988 0.57678 0.58762 0.59402 0.59912 0.60845 0.61951 0.62437 0.63715 0.63776 0.65143 0.65997 0.66124 0.67015 0.67790 0.67857 0.68904 0.69824 0.70584 0.71555 0.73218 0.73747 0.74213 0.76875 0.80839 0.81872 0.82943 0.83190 0.84606 0.84746 0.85295 0.85303 0.86329 0.86745 0.86968 0.87995 0.88943 0.89255 0.92425 0.92845 0.93098 0.93861 0.94993 0.96348 0.97049 1.00648 1.01754 1.02140 1.04120 1.05437 1.05625 1.08408 1.09677 1.10345 1.12735 1.15146 1.17115 1.17839 1.18289 1.19485 1.20834 1.20879 1.22287 1.24220 1.24563 1.24758 1.27183 1.29354 1.29992 1.31625 1.34943 1.38663 1.39188 1.40046 1.40941 1.44582 1.48566 1.49272 1.52095 1.52156 1.53122 1.53888 1.55518 1.58093 1.58980 1.59687 1.59817 1.62037 1.63128 1.64049 1.65868 1.67706 1.69687 1.71564 1.72970 1.74687 1.79065 1.79552 1.81645 1.82181 1.83705 1.85530 1.89502 1.90512 1.91193 1.92799 1.95366 1.96323 1.98204 1.98665 2.01895 2.02372 2.04525 2.07948 2.08311 2.13160 2.14726 2.15750 2.17697 2.18360 2.21425 2.26168 2.26409 2.27533 2.29019 2.30050 2.33498 2.37412 2.41634 2.41764 2.43191 2.45537 2.49817 2.49948 2.50854 2.53641 2.55283 2.55505 2.59576 2.60335 2.62380 2.63869 2.65058 2.66583 2.67164 2.70180 2.72467 2.73254 2.74182 2.74500 2.77558 2.78812 2.81441 2.84205 2.84909 2.86747 2.87164 2.88325 2.89839 2.91034 2.91933 2.92775 2.95553 2.97571 3.06896 3.08596 3.14885 3.15264 3.17032 3.20613 3.22032 3.33345 3.33476 3.35766 3.36771 3.43531 3.44340 3.50737 3.56199 3.57366 3.59630 3.61097 3.71787 3.78656 3.82291 3.87700 3.90517 3.92478 3.93154 4.02592 4.09936 4.12574 4.19023 4.28519 4.81866 4.91956 4.98663 5.05398 5.07242 5.22798 5.22954 5.72494 5.79890 9.75843 9.78977 23.50204 23.81763 23.85032 23.85985 23.88635 23.89935 23.92565 24.04260 24.04790 24.13501 25.81975 25.82681 26.08781 26.17761 26.59440 26.61047 35.51951 49.97259 50.05234 215.74665 215.78395 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 Cl Cl O O N C C C C C C C C C C H H H H H H H 0.389149 0.389154 -0.287729 -0.287720 0.331762 -0.388964 -0.389000 0.143130 0.143121 -1.395156 -0.249840 -0.249749 0.723893 0.723899 -0.887848 0.202028 0.198926 0.202029 0.198926 0.157732 0.157731 0.174526 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O N C C C C C C C C C C 0.389149 0.389154 -0.287729 -0.287720 0.331762 0.011991 0.011956 0.143130 0.143121 -1.395156 -0.092108 -0.092018 0.723893 0.723899 -0.713322 0.00000 1.44189977e+00 -2.36326161e-05 4.41596526e-05 1.90715138e+02 8.49404193e-05 1.72784585e+02 -3.55616062e-04 -2.35719786e+00 9.70545160e+01 -0.0029 -0.0019 0.0008 1.7482 3.2480 4.2819 36.0972 67.9684 68.5293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0970 67.9684 68.5292 83.9118 120.9495 166.1582 174.0982 209.0185 259.8332 285.4391 294.0954 405.3004 436.1476 462.9573 479.9158 536.7014 544.6326 565.3363 589.8435 613.0240 623.7980 666.4563 690.1631 768.2169 804.9460 833.4505 871.7935 886.4457 890.8632 984.0302 1015.1325 1022.8051 1023.6180 1041.3552 1135.2309 1142.9458 1170.4894 1174.9223 1204.7785 1246.7904 1285.8056 1288.3476 1317.4170 1334.5668 1375.1039 1456.2040 1461.0027 1471.5407 1480.3155 1607.8174 1625.1499 1783.6656 1845.5279 3065.8778 3072.2412 3098.7591 3114.8295 3218.5956 3234.9827 3235.1562 8.9611 1.8731 5.0538 7.6488 13.4786 7.6461 19.7264 4.7949 8.6625 12.1635 6.1071 13.8500 8.9562 8.3957 4.6717 5.1154 3.4372 3.1829 3.6825 3.2969 11.5002 4.6222 2.6895 7.9085 10.4059 1.5918 1.6073 1.3727 1.4204 7.7770 5.6156 2.3323 2.3217 4.9382 1.6239 1.8498 1.3411 4.1851 5.3042 1.1136 1.8617 1.7221 1.6033 2.5835 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6361,-2.6623,.5111;2.6355,2.6626,-.5111;-2.0855,-1.9122,-1.2715;-2.0856,1.9116,1.2718;-1.7434,-.0003,.0001;-3.9875,-.633,-.431;-3.9875,.6322,.4315;-2.524,-.9772,-.6527;-2.5241,.9766,.653;-.3162,-.0001,.0001;.3688,1.1921,-.2338;.369,-1.1923,.234;1.7581,-1.1703,.2249;1.7579,1.1704,-.2248;2.4754,.0001,0;-4.4561,-.498,-1.4076;-4.4723,-1.4883,.0431;-4.456,.4972,1.4082;-4.4725,1.4874,-.0425;-.1651,2.1154,-.3995;-.1646,-2.1156,.3997;3.5561,.0003,0; Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C10H7Cl2NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6361,-2.6623,.5111;2.6355,2.6626,-.5111;-2.0855,-1.9122,-1.2715;-2.0856,1.9116,1.2718;-1.7434,-.0003,.0001;-3.9875,-.633,-.431;-3.9875,.6322,.4315;-2.524,-.9772,-.6527;-2.5241,.9766,.653;-.3162,-.0001,.0001;.3688,1.1921,-.2338;.369,-1.1923,.234;1.7581,-1.1703,.2249;1.7579,1.1704,-.2248;2.4754,.0001,0;-4.4561,-.498,-1.4076;-4.4723,-1.4883,.0431;-4.456,.4972,1.4082;-4.4725,1.4874,-.0425;-.1651,2.1154,-.3995;-.1646,-2.1156,.3997;3.5561,.0003,0; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/dimethachlone/gaussian/gas/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dimethachlone CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 403 A 388 A 388 630 403 62 62 1140.2667271809 22 22 22 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 -0.0228429853 0.000000 5.422046 0.000000 5.102303 6.617722 0.000000 6.617634 5.102088 4.592304 0.000000 5.150428 5.150397 2.321513 2.321502 0.000000 6.991181 7.398015 2.441345 3.604341 2.371093 0.000000 7.398056 6.991067 3.604340 2.441353 2.371093 1.531158 0.000000 5.551581 6.315735 1.203863 3.498716 1.410673 1.519664 2.430515 0.000000 6.315727 5.551449 3.498719 1.203863 1.410669 2.430513 1.519665 2.349967 0.000000 4.007958 4.007956 2.898827 2.898768 1.427207 3.750282 3.750272 2.501052 2.501025 0.000000 4.533396 2.716105 4.091032 2.967908 2.436724 4.727202 4.442205 3.639977 3.033377 1.394744 0.000000 2.716106 4.533397 2.968062 4.090977 2.436753 4.442281 4.727234 3.033477 3.639977 1.394746 2.429814 0.000000 1.754619 4.000261 4.190840 5.036694 3.698661 5.807818 6.025264 4.375399 4.809324 2.392178 2.778779 1.389323 0.000000 4.000261 1.754619 5.036796 4.190664 3.698642 6.025254 5.807746 4.809352 4.375300 2.392178 1.389323 2.778780 2.383492 0.000000 2.715765 2.715765 5.106378 5.106231 4.218749 6.508049 6.508015 5.135647 5.135579 2.791542 2.431715 2.431716 1.390991 1.390990 0.000000 7.659239 7.815611 2.763676 4.313310 3.096502 1.091628 2.208906 2.128964 3.186470 4.400950 5.245327 5.143775 6.460152 6.541872 7.090456 0.000000 7.219808 8.249695 2.757606 4.331898 3.108543 1.091522 2.209609 2.130993 3.200545 4.414711 5.540488 4.854089 6.241170 6.779051 7.105425 1.756571 0.000000 7.815632 7.659095 4.313312 2.763685 3.096494 2.208909 1.091628 3.186477 2.128968 4.400927 5.143680 5.245341 6.541862 6.460056 7.090400 2.986505 2.409551 0.000000 8.249730 7.219674 4.331890 2.757615 3.108547 2.209607 1.091522 3.200540 2.130989 4.414702 4.854010 5.540519 6.779055 6.241087 7.105380 2.409543 2.977019 1.756573 0.000000 5.612634 2.855729 4.546363 2.554037 2.669585 4.707968 4.183452 3.897784 2.823007 2.158240 1.079315 3.409854 3.858020 2.149740 3.406753 5.124335 5.633335 4.929324 4.367521 0.000000 2.855723 5.612634 2.554229 4.546352 2.669637 4.183580 4.708051 2.823152 3.897828 2.158245 3.409855 1.079313 2.149736 3.858019 3.406750 4.929470 4.367654 5.124403 5.633418 4.305864 0.000000 2.862981 2.862983 6.091127 6.090967 5.299504 7.582368 7.582330 6.192677 6.192604 3.872297 3.410930 3.410930 2.157187 2.157187 1.080755 8.150154 8.165342 8.150091 8.165290 4.298941 4.298937 0.000000 C10H7Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.7185,2.6677,.4827;-2.7184,-2.6677,-.4827;2.003,1.8982,-1.2919;2.0029,-1.8982,1.2919;1.6607,0,0;3.9049,.6279,-.4379;3.9048,-.628,.438;2.4414,.9699,-.6632;2.4414,-.9699,.6632;.2335,0,0;-.4515,-1.1946,-.2212;-.4515,1.1946,.2212;-1.8407,1.1727,.2124;-1.8406,-1.1727,-.2124;-2.558,0,0;4.3734,.4826,-1.4131;4.3898,1.4882,.027;4.3734,-.4826,1.4132;4.3897,-1.4883,-.0269;.0823,-2.1196,-.3771;.0822,2.1197,.3771;-3.6388,0,0; 0.6180555 0.3284246 0.2325003 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= 388 RedAO= T EigKep= 1.11D-06 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1511.14366448632 -1511.14366448632 0.000000000001 -1511.14366449 2 1.506626282968e+03 -5.845198308578e+03 1.687184476928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324288466 LenY= 11324125616 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. PT121.400S 2023-01-13T07:15:48.000 -101.56704 -101.56704 -19.13722 -19.13721 -14.40013 -10.31752 -10.31751 -10.26174 -10.26174 -10.25606 -10.21831 -10.21809 -10.21071 -10.20868 -10.20868 -9.48159 -9.48159 -7.24631 -7.24631 -7.23637 -7.23637 -7.23600 -7.23600 -1.10046 -1.08187 -0.99197 -0.92503 -0.88811 -0.86203 -0.82448 -0.76975 -0.75924 -0.72165 -0.67406 -0.65310 -0.61896 -0.58173 -0.53664 -0.53563 -0.51437 -0.51224 -0.48424 -0.47899 -0.46390 -0.45864 -0.44840 -0.44440 -0.44207 -0.43629 -0.42620 -0.41315 -0.40196 -0.37680 -0.37513 -0.35192 -0.33539 -0.32730 -0.31485 -0.31447 -0.28877 -0.27055 -0.26559 -0.05654 -0.04784 -0.04310 -0.01374 -0.01266 -0.00327 0.00713 0.01593 0.01909 0.02027 0.02249 0.03861 0.04529 0.04646 0.04960 0.06118 0.06527 0.07176 0.07211 0.08066 0.08237 0.09148 0.09929 0.10114 0.10557 0.11233 0.11267 0.11443 0.12137 0.12521 0.12687 0.13159 0.13415 0.14112 0.14487 0.14839 0.15287 0.15989 0.16466 0.16621 0.16834 0.17997 0.18487 0.18531 0.18801 0.18959 0.19594 0.20148 0.20647 0.21519 0.22327 0.22849 0.23152 0.23330 0.23902 0.24170 0.24430 0.24602 0.24851 0.25212 0.25545 0.25607 0.26687 0.27327 0.27381 0.28333 0.28639 0.29377 0.29615 0.29636 0.30575 0.30992 0.31280 0.32890 0.32994 0.33517 0.33947 0.34659 0.35815 0.36419 0.36769 0.38584 0.38985 0.41907 0.42050 0.43894 0.44219 0.44486 0.45334 0.46140 0.46692 0.46814 0.48445 0.48568 0.50376 0.50447 0.52936 0.54530 0.54799 0.55682 0.55988 0.57678 0.58762 0.59402 0.59912 0.60845 0.61951 0.62437 0.63715 0.63776 0.65143 0.65997 0.66124 0.67015 0.67790 0.67857 0.68904 0.69824 0.70584 0.71555 0.73218 0.73747 0.74213 0.76875 0.80839 0.81872 0.82943 0.83190 0.84606 0.84746 0.85295 0.85303 0.86329 0.86745 0.86968 0.87995 0.88943 0.89255 0.92425 0.92845 0.93098 0.93861 0.94993 0.96348 0.97049 1.00648 1.01754 1.02140 1.04120 1.05437 1.05625 1.08408 1.09677 1.10345 1.12735 1.15146 1.17115 1.17839 1.18289 1.19485 1.20834 1.20879 1.22287 1.24220 1.24563 1.24758 1.27183 1.29354 1.29992 1.31625 1.34943 1.38663 1.39188 1.40046 1.40941 1.44582 1.48566 1.49272 1.52095 1.52156 1.53122 1.53888 1.55518 1.58093 1.58980 1.59687 1.59817 1.62037 1.63128 1.64049 1.65868 1.67706 1.69687 1.71564 1.72970 1.74687 1.79065 1.79552 1.81645 1.82181 1.83705 1.85530 1.89502 1.90512 1.91193 1.92799 1.95366 1.96323 1.98204 1.98665 2.01895 2.02372 2.04525 2.07948 2.08311 2.13160 2.14726 2.15750 2.17697 2.18360 2.21425 2.26168 2.26409 2.27533 2.29019 2.30050 2.33498 2.37412 2.41634 2.41764 2.43191 2.45537 2.49817 2.49948 2.50854 2.53641 2.55283 2.55505 2.59576 2.60335 2.62380 2.63869 2.65058 2.66583 2.67164 2.70180 2.72467 2.73254 2.74182 2.74500 2.77558 2.78812 2.81441 2.84205 2.84909 2.86747 2.87164 2.88325 2.89839 2.91034 2.91933 2.92775 2.95553 2.97571 3.06896 3.08596 3.14885 3.15264 3.17032 3.20613 3.22032 3.33345 3.33476 3.35766 3.36771 3.43531 3.44340 3.50737 3.56199 3.57366 3.59630 3.61097 3.71787 3.78656 3.82291 3.87700 3.90517 3.92478 3.93154 4.02592 4.09936 4.12574 4.19023 4.28519 4.81866 4.91956 4.98663 5.05398 5.07242 5.22798 5.22954 5.72494 5.79890 9.75843 9.78977 23.50204 23.81763 23.85032 23.85985 23.88635 23.89935 23.92565 24.04260 24.04790 24.13501 25.81975 25.82681 26.08781 26.17761 26.59440 26.61047 35.51951 49.97259 50.05234 215.74665 215.78395 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 Cl Cl O O N C C C C C C C C C C H H H H H H H 0.389149 0.389154 -0.287729 -0.287720 0.331762 -0.388964 -0.389000 0.143130 0.143121 -1.395156 -0.249840 -0.249749 0.723893 0.723899 -0.887848 0.202028 0.198926 0.202029 0.198926 0.157732 0.157731 0.174526 -0.00000 3.6649 -0.0001 0.0001 3.6649 -81.6812 -110.7651 -105.4674 -0.0005 0.0006 8.7020 17.6234 -11.4605 -6.1629 -0.0005 0.0006 8.7020 78.7930 -0.0005 0.0007 -5.8569 -0.0024 0.0019 0.8678 -0.0004 0.0008 18.6544 -3313.3300 -1780.1265 -330.1653 -0.0033 0.0052 -0.0029 47.0883 0.0014 9.9092 -939.6377 -672.1169 -380.4914 31.4389 0.0020 -0.0017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-13T00:00:00.000 0 Wavefunction dimethachlone CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1511.1436645 RMSD=4.886e-10 Dipole=-1.4418997,-0.0001003,0.0000849 Quadrupole=13.102566,-8.6579165,-4.4446495,0.0012966,-0.0003549,-6.4263587 PG=C01 [X(C10H7Cl2N1O2)] 0 2.6360713134 -2.6622533007 0.5110919842 0 2.6354881139 2.6625760734 -0.5110505474 0 -2.0855041676 -1.9121606422 -1.2714863434 0 -2.0856211381 1.9115931907 1.2717715284 0 -1.7433872573 -0.0002651096 0.0001409603 0 -3.9874619614 -0.6329884954 -0.4309848953 0 -3.9875053107 0.6321562722 0.4314847184 0 -2.5239987154 -0.977223183 -0.6526965978 0 -2.5240651367 0.976600601 0.6530286413 0 -0.3161807313 -0.0001479448 0.0000864239 0 0.368754926 1.1920997201 -0.2338339781 0 0.3690156002 -1.192252339 0.2339900158 0 1.7581354597 -1.170271278 0.2249010551 0 1.7578797854 1.1704072152 -0.2248286743 0 2.4753615183 0.0001411624 0.0000085651 0 -4.4560832615 -0.4980453265 -1.4076304061 0 -4.4722720293 -1.4883444999 0.0430890482 0 -4.4560017898 0.4971517903 1.4081810674 0 -4.4724835338 1.4874426173 -0.0425427382 0 -0.1651068325 2.1153885288 -0.3995150733 0 -0.1646389424 -2.1156487935 0.3997265767 0 3.556116612 0.0002533038 -0.0000219436 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C10H7Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6361,-2.6623,.5111;2.6355,2.6626,-.5111;-2.0855,-1.9122,-1.2715;-2.0856,1.9116,1.2718;-1.7434,-.0003,.0001;-3.9875,-.633,-.431;-3.9875,.6322,.4315;-2.524,-.9772,-.6527;-2.5241,.9766,.653;-.3162,-.0001,.0001;.3688,1.1921,-.2338;.369,-1.1923,.234;1.7581,-1.1703,.2249;1.7579,1.1704,-.2248;2.4754,.0001,0;-4.4561,-.498,-1.4076;-4.4723,-1.4883,.0431;-4.456,.4972,1.4082;-4.4725,1.4874,-.0425;-.1651,2.1154,-.3995;-.1646,-2.1156,.3997;3.5561,.0003,0; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/dimethachlone/gaussian/gas/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum dimethachlone CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 403 A 388 A 388 630 403 62 62 1140.2667271809 22 22 22 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 -0.0228429853 0.000000 5.422046 0.000000 5.102303 6.617722 0.000000 6.617634 5.102088 4.592304 0.000000 5.150428 5.150397 2.321513 2.321502 0.000000 6.991181 7.398015 2.441345 3.604341 2.371093 0.000000 7.398056 6.991067 3.604340 2.441353 2.371093 1.531158 0.000000 5.551581 6.315735 1.203863 3.498716 1.410673 1.519664 2.430515 0.000000 6.315727 5.551449 3.498719 1.203863 1.410669 2.430513 1.519665 2.349967 0.000000 4.007958 4.007956 2.898827 2.898768 1.427207 3.750282 3.750272 2.501052 2.501025 0.000000 4.533396 2.716105 4.091032 2.967908 2.436724 4.727202 4.442205 3.639977 3.033377 1.394744 0.000000 2.716106 4.533397 2.968062 4.090977 2.436753 4.442281 4.727234 3.033477 3.639977 1.394746 2.429814 0.000000 1.754619 4.000261 4.190840 5.036694 3.698661 5.807818 6.025264 4.375399 4.809324 2.392178 2.778779 1.389323 0.000000 4.000261 1.754619 5.036796 4.190664 3.698642 6.025254 5.807746 4.809352 4.375300 2.392178 1.389323 2.778780 2.383492 0.000000 2.715765 2.715765 5.106378 5.106231 4.218749 6.508049 6.508015 5.135647 5.135579 2.791542 2.431715 2.431716 1.390991 1.390990 0.000000 7.659239 7.815611 2.763676 4.313310 3.096502 1.091628 2.208906 2.128964 3.186470 4.400950 5.245327 5.143775 6.460152 6.541872 7.090456 0.000000 7.219808 8.249695 2.757606 4.331898 3.108543 1.091522 2.209609 2.130993 3.200545 4.414711 5.540488 4.854089 6.241170 6.779051 7.105425 1.756571 0.000000 7.815632 7.659095 4.313312 2.763685 3.096494 2.208909 1.091628 3.186477 2.128968 4.400927 5.143680 5.245341 6.541862 6.460056 7.090400 2.986505 2.409551 0.000000 8.249730 7.219674 4.331890 2.757615 3.108547 2.209607 1.091522 3.200540 2.130989 4.414702 4.854010 5.540519 6.779055 6.241087 7.105380 2.409543 2.977019 1.756573 0.000000 5.612634 2.855729 4.546363 2.554037 2.669585 4.707968 4.183452 3.897784 2.823007 2.158240 1.079315 3.409854 3.858020 2.149740 3.406753 5.124335 5.633335 4.929324 4.367521 0.000000 2.855723 5.612634 2.554229 4.546352 2.669637 4.183580 4.708051 2.823152 3.897828 2.158245 3.409855 1.079313 2.149736 3.858019 3.406750 4.929470 4.367654 5.124403 5.633418 4.305864 0.000000 2.862981 2.862983 6.091127 6.090967 5.299504 7.582368 7.582330 6.192677 6.192604 3.872297 3.410930 3.410930 2.157187 2.157187 1.080755 8.150154 8.165342 8.150091 8.165290 4.298941 4.298937 0.000000 C10H7Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.7185,2.6677,.4827;-2.7184,-2.6677,-.4827;2.003,1.8982,-1.2919;2.0029,-1.8982,1.2919;1.6607,0,0;3.9049,.6279,-.4379;3.9048,-.628,.438;2.4414,.9699,-.6632;2.4414,-.9699,.6632;.2335,0,0;-.4515,-1.1946,-.2212;-.4515,1.1946,.2212;-1.8407,1.1727,.2124;-1.8406,-1.1727,-.2124;-2.558,0,0;4.3734,.4826,-1.4131;4.3898,1.4882,.027;4.3734,-.4826,1.4132;4.3897,-1.4883,-.0269;.0823,-2.1196,-.3771;.0822,2.1197,.3771;-3.6388,0,0; 0.6180555 0.3284246 0.2325003 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= 388 RedAO= T EigKep= 1.11D-06 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1511.14366448632 -1511.14366449 1 1.506626282935e+03 -5.845198308668e+03 1.687184477052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324288466 LenY= 11324125616 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 4.8061 257.97 0.0098 0.000 61 64 -0.12788 61 65 -0.36092 62 63 0.58031 -1510.96704371 2 Singlet-A 5.0026 247.84 0.0011 0.000 59 63 0.14790 60 64 0.64421 60 65 -0.16193 61 65 -0.11101 3 Singlet-A 5.1461 240.93 0.0007 0.000 59 64 -0.26137 60 63 -0.38070 60 68 -0.12158 62 64 0.49962 4 Singlet-A 5.3087 233.55 0.0835 0.000 60 63 0.10224 61 63 0.61991 62 64 0.10525 62 65 0.27482 5 Singlet-A 5.3413 232.12 0.0008 0.000 59 64 0.14875 60 63 0.47088 61 63 -0.10282 62 64 0.45244 62 65 -0.16858 6 Singlet-A 5.4226 228.64 0.0270 0.000 61 64 0.68306 61 65 -0.10750 7 Singlet-A 5.7956 213.93 0.2580 0.000 61 63 -0.19906 62 64 0.10134 62 65 0.44855 62 66 0.40330 62 67 0.21793 8 Singlet-A 5.8545 211.78 0.2038 0.000 61 63 0.15988 62 65 -0.38408 62 66 0.39722 62 67 0.35896 9 Singlet-A 5.8600 211.58 0.2293 0.000 59 63 -0.11748 60 65 -0.17129 61 65 0.52183 61 66 0.11606 62 63 0.34139 62 68 0.14935 10 Singlet-A 5.8849 210.68 0.0422 0.000 59 64 0.55262 59 65 -0.14261 60 63 -0.33197 60 68 0.14835 62 64 0.12773 PT4229.900S 2023-01-13T07:24:42.000 -101.56704 -101.56704 -19.13722 -19.13721 -14.40013 -10.31752 -10.31751 -10.26174 -10.26174 -10.25606 -10.21831 -10.21809 -10.21071 -10.20868 -10.20868 -9.48159 -9.48159 -7.24631 -7.24631 -7.23637 -7.23637 -7.23600 -7.23600 -1.10046 -1.08187 -0.99197 -0.92503 -0.88811 -0.86203 -0.82448 -0.76975 -0.75924 -0.72165 -0.67406 -0.65310 -0.61896 -0.58173 -0.53664 -0.53563 -0.51437 -0.51224 -0.48424 -0.47899 -0.46390 -0.45864 -0.44840 -0.44440 -0.44207 -0.43629 -0.42620 -0.41315 -0.40196 -0.37680 -0.37513 -0.35192 -0.33539 -0.32730 -0.31485 -0.31447 -0.28877 -0.27055 -0.26559 -0.05654 -0.04784 -0.04310 -0.01374 -0.01266 -0.00327 0.00713 0.01593 0.01909 0.02027 0.02249 0.03861 0.04529 0.04646 0.04960 0.06118 0.06527 0.07176 0.07211 0.08066 0.08237 0.09148 0.09929 0.10114 0.10557 0.11233 0.11267 0.11443 0.12137 0.12521 0.12687 0.13159 0.13415 0.14112 0.14487 0.14839 0.15287 0.15989 0.16466 0.16621 0.16834 0.17997 0.18487 0.18531 0.18801 0.18959 0.19594 0.20148 0.20647 0.21519 0.22327 0.22849 0.23152 0.23330 0.23902 0.24170 0.24430 0.24602 0.24851 0.25212 0.25545 0.25607 0.26687 0.27327 0.27381 0.28333 0.28639 0.29377 0.29615 0.29636 0.30575 0.30992 0.31280 0.32890 0.32994 0.33517 0.33947 0.34659 0.35815 0.36419 0.36769 0.38584 0.38985 0.41907 0.42050 0.43894 0.44219 0.44486 0.45334 0.46140 0.46692 0.46814 0.48445 0.48568 0.50376 0.50447 0.52936 0.54530 0.54799 0.55682 0.55988 0.57678 0.58762 0.59402 0.59912 0.60845 0.61951 0.62437 0.63715 0.63776 0.65143 0.65997 0.66124 0.67015 0.67790 0.67857 0.68904 0.69824 0.70584 0.71555 0.73218 0.73747 0.74213 0.76875 0.80839 0.81872 0.82943 0.83190 0.84606 0.84746 0.85295 0.85303 0.86329 0.86745 0.86968 0.87995 0.88943 0.89255 0.92425 0.92845 0.93098 0.93861 0.94993 0.96348 0.97049 1.00648 1.01754 1.02140 1.04120 1.05437 1.05625 1.08408 1.09677 1.10345 1.12735 1.15146 1.17115 1.17839 1.18289 1.19485 1.20834 1.20879 1.22287 1.24220 1.24563 1.24758 1.27183 1.29354 1.29992 1.31625 1.34943 1.38663 1.39188 1.40046 1.40941 1.44582 1.48566 1.49272 1.52095 1.52156 1.53122 1.53888 1.55518 1.58093 1.58980 1.59687 1.59817 1.62037 1.63128 1.64049 1.65868 1.67706 1.69687 1.71564 1.72970 1.74687 1.79065 1.79552 1.81645 1.82181 1.83705 1.85530 1.89502 1.90512 1.91193 1.92799 1.95366 1.96323 1.98204 1.98665 2.01895 2.02372 2.04525 2.07948 2.08311 2.13160 2.14726 2.15750 2.17697 2.18360 2.21425 2.26168 2.26409 2.27533 2.29019 2.30050 2.33498 2.37412 2.41634 2.41764 2.43191 2.45537 2.49817 2.49948 2.50854 2.53641 2.55283 2.55505 2.59576 2.60335 2.62380 2.63869 2.65058 2.66583 2.67164 2.70180 2.72467 2.73254 2.74182 2.74500 2.77558 2.78812 2.81441 2.84205 2.84909 2.86747 2.87164 2.88325 2.89839 2.91034 2.91933 2.92775 2.95553 2.97571 3.06896 3.08596 3.14885 3.15264 3.17032 3.20613 3.22032 3.33345 3.33476 3.35766 3.36771 3.43531 3.44340 3.50737 3.56199 3.57366 3.59630 3.61097 3.71787 3.78656 3.82291 3.87700 3.90517 3.92478 3.93154 4.02592 4.09936 4.12574 4.19023 4.28519 4.81866 4.91956 4.98663 5.05398 5.07242 5.22798 5.22954 5.72494 5.79890 9.75843 9.78977 23.50204 23.81763 23.85032 23.85985 23.88635 23.89935 23.92565 24.04260 24.04790 24.13501 25.81975 25.82681 26.08781 26.17761 26.59440 26.61047 35.51951 49.97259 50.05234 215.74665 215.78395 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 Cl Cl O O N C C C C C C C C C C H H H H H H H 0.389149 0.389154 -0.287729 -0.287720 0.331762 -0.388964 -0.389000 0.143130 0.143121 -1.395157 -0.249840 -0.249749 0.723893 0.723899 -0.887848 0.202028 0.198926 0.202029 0.198926 0.157732 0.157731 0.174526 -0.00000 3.6649 -0.0001 0.0001 3.6649 -81.6812 -110.7651 -105.4674 -0.0005 0.0006 8.7020 17.6234 -11.4605 -6.1629 -0.0005 0.0006 8.7020 78.7930 -0.0005 0.0007 -5.8569 -0.0024 0.0019 0.8678 -0.0004 0.0008 18.6544 -3313.3300 -1780.1265 -330.1653 -0.0033 0.0052 -0.0029 47.0883 0.0014 9.9092 -939.6377 -672.1169 -380.4914 31.4389 0.0020 -0.0017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-13T00:00:00.000 0 Electronic spectrum dimethachlone CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1511.1436645 RMSD=4.370e-09 PG=C01 [X(C10H7Cl2N1O2)] 0 2.6360713134 -2.6622533007 0.5110919842 0 2.6354881139 2.6625760734 -0.5110505474 0 -2.0855041676 -1.9121606422 -1.2714863434 0 -2.0856211381 1.9115931907 1.2717715284 0 -1.7433872573 -0.0002651096 0.0001409603 0 -3.9874619614 -0.6329884954 -0.4309848953 0 -3.9875053107 0.6321562722 0.4314847184 0 -2.5239987154 -0.977223183 -0.6526965978 0 -2.5240651367 0.976600601 0.6530286413 0 -0.3161807313 -0.0001479448 0.0000864239 0 0.368754926 1.1920997201 -0.2338339781 0 0.3690156002 -1.192252339 0.2339900158 0 1.7581354597 -1.170271278 0.2249010551 0 1.7578797854 1.1704072152 -0.2248286743 0 2.4753615183 0.0001411624 0.0000085651 0 -4.4560832615 -0.4980453265 -1.4076304061 0 -4.4722720293 -1.4883444999 0.0430890482 0 -4.4560017898 0.4971517903 1.4081810674 0 -4.4724835338 1.4874426173 -0.0425427382 0 -0.1651068325 2.1153885288 -0.3995150733 0 -0.1646389424 -2.1156487935 0.3997265767 0 3.556116612 0.0002533038 -0.0000219436 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C10H7Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6361,-2.6623,.5111;2.6355,2.6626,-.5111;-2.0855,-1.9122,-1.2715;-2.0856,1.9116,1.2718;-1.7434,-.0003,.0001;-3.9875,-.633,-.431;-3.9875,.6322,.4315;-2.524,-.9772,-.6527;-2.5241,.9766,.653;-.3162,-.0001,.0001;.3688,1.1921,-.2338;.369,-1.1923,.234;1.7581,-1.1703,.2249;1.7579,1.1704,-.2248;2.4754,.0001,0;-4.4561,-.498,-1.4076;-4.4723,-1.4883,.0431;-4.456,.4972,1.4082;-4.4725,1.4874,-.0425;-.1651,2.1154,-.3995;-.1646,-2.1156,.3997;3.5561,.0003,0; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/dimethachlone/gaussian/gas/CONF1/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dimethachlone CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 754 A 664 A 664 981 754 62 62 1140.2667271809 22 22 22 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 -0.0228429853 0.000000 5.422046 0.000000 5.102303 6.617722 0.000000 6.617634 5.102088 4.592304 0.000000 5.150428 5.150397 2.321513 2.321502 0.000000 6.991181 7.398015 2.441345 3.604341 2.371093 0.000000 7.398056 6.991067 3.604340 2.441353 2.371093 1.531158 0.000000 5.551581 6.315735 1.203863 3.498716 1.410673 1.519664 2.430515 0.000000 6.315727 5.551449 3.498719 1.203863 1.410669 2.430513 1.519665 2.349967 0.000000 4.007958 4.007956 2.898827 2.898768 1.427207 3.750282 3.750272 2.501052 2.501025 0.000000 4.533396 2.716105 4.091032 2.967908 2.436724 4.727202 4.442205 3.639977 3.033377 1.394744 0.000000 2.716106 4.533397 2.968062 4.090977 2.436753 4.442281 4.727234 3.033477 3.639977 1.394746 2.429814 0.000000 1.754619 4.000261 4.190840 5.036694 3.698661 5.807818 6.025264 4.375399 4.809324 2.392178 2.778779 1.389323 0.000000 4.000261 1.754619 5.036796 4.190664 3.698642 6.025254 5.807746 4.809352 4.375300 2.392178 1.389323 2.778780 2.383492 0.000000 2.715765 2.715765 5.106378 5.106231 4.218749 6.508049 6.508015 5.135647 5.135579 2.791542 2.431715 2.431716 1.390991 1.390990 0.000000 7.659239 7.815611 2.763676 4.313310 3.096502 1.091628 2.208906 2.128964 3.186470 4.400950 5.245327 5.143775 6.460152 6.541872 7.090456 0.000000 7.219808 8.249695 2.757606 4.331898 3.108543 1.091522 2.209609 2.130993 3.200545 4.414711 5.540488 4.854089 6.241170 6.779051 7.105425 1.756571 0.000000 7.815632 7.659095 4.313312 2.763685 3.096494 2.208909 1.091628 3.186477 2.128968 4.400927 5.143680 5.245341 6.541862 6.460056 7.090400 2.986505 2.409551 0.000000 8.249730 7.219674 4.331890 2.757615 3.108547 2.209607 1.091522 3.200540 2.130989 4.414702 4.854010 5.540519 6.779055 6.241087 7.105380 2.409543 2.977019 1.756573 0.000000 5.612634 2.855729 4.546363 2.554037 2.669585 4.707968 4.183452 3.897784 2.823007 2.158240 1.079315 3.409854 3.858020 2.149740 3.406753 5.124335 5.633335 4.929324 4.367521 0.000000 2.855723 5.612634 2.554229 4.546352 2.669637 4.183580 4.708051 2.823152 3.897828 2.158245 3.409855 1.079313 2.149736 3.858019 3.406750 4.929470 4.367654 5.124403 5.633418 4.305864 0.000000 2.862981 2.862983 6.091127 6.090967 5.299504 7.582368 7.582330 6.192677 6.192604 3.872297 3.410930 3.410930 2.157187 2.157187 1.080755 8.150154 8.165342 8.150091 8.165290 4.298941 4.298937 0.000000 C10H7Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;2;5;3;4;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.7185,2.6677,.4827;-2.7184,-2.6677,-.4827;2.003,1.8982,-1.2919;2.0029,-1.8982,1.2919;1.6607,0,0;3.9049,.6279,-.4379;3.9048,-.628,.438;2.4414,.9699,-.6632;2.4414,-.9699,.6632;.2335,0,0;-.4515,-1.1946,-.2212;-.4515,1.1946,.2212;-1.8407,1.1727,.2124;-1.8406,-1.1727,-.2124;-2.558,0,0;4.3734,.4826,-1.4131;4.3898,1.4882,.027;4.3734,-.4826,1.4132;4.3897,-1.4883,-.0269;.0823,-2.1196,-.3771;.0822,2.1197,.3771;-3.6388,0,0; 0.6180555 0.3284246 0.2325003 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= 664 RedAO= T EigKep= 1.27D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 8.41D-07 NBFU= 662 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 748 748 748 748 748 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1511.14567913823 -1511.17026968516 -0.024590546928 -1511.19474037803 -0.024470692871 -1511.19523186925 -0.000491491215 -1511.19530136194 -0.000069492698 -1511.19530648741 -0.000005125466 -1511.19530757849 -0.000001091082 -1511.19530764417 -0.000000065676 -1511.19530765937 -0.000000015205 -1511.19530766013 -0.000000000754 -1511.19530766006 0.000000000066 -1511.19530766004 0.000000000017 -1511.19530766011 -0.000000000064 -1511.19530766 13 1.506407238310e+03 -5.845330877867e+03 1.687484447701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323471010 LenY= 11322901740 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. PT4450.900S 2023-01-13T07:33:59.000 -101.56495 -101.56495 -19.13560 -19.13560 -14.39849 -10.31433 -10.31432 -10.25952 -10.25950 -10.25377 -10.21621 -10.21600 -10.20843 -10.20666 -10.20664 -9.47965 -9.47965 -7.24362 -7.24362 -7.23484 -7.23484 -7.23444 -7.23444 -1.09629 -1.07745 -0.98876 -0.92170 -0.88467 -0.85937 -0.82210 -0.76730 -0.75696 -0.71968 -0.67144 -0.65055 -0.61671 -0.57951 -0.53452 -0.53394 -0.51209 -0.51055 -0.48269 -0.47708 -0.46161 -0.45641 -0.44693 -0.44293 -0.44041 -0.43449 -0.42536 -0.41086 -0.39956 -0.37638 -0.37398 -0.35120 -0.33447 -0.32638 -0.31420 -0.31341 -0.28779 -0.26982 -0.26481 -0.05703 -0.04667 -0.04376 -0.01574 -0.01422 -0.00418 0.00697 0.01436 0.01794 0.01949 0.02144 0.03596 0.04318 0.04546 0.04859 0.05923 0.06251 0.07021 0.07052 0.07883 0.08053 0.09040 0.09712 0.10021 0.10256 0.10884 0.11082 0.11265 0.11956 0.12237 0.12654 0.12899 0.13338 0.13733 0.14407 0.14488 0.14967 0.15676 0.16146 0.16436 0.16528 0.17519 0.17829 0.18199 0.18216 0.18430 0.18661 0.19419 0.20527 0.21209 0.21528 0.21862 0.22401 0.22516 0.22704 0.23449 0.23636 0.23669 0.24392 0.24565 0.24993 0.25082 0.25937 0.26165 0.26232 0.26828 0.27500 0.27757 0.28370 0.29005 0.29260 0.29884 0.30017 0.30193 0.31144 0.31891 0.31904 0.32174 0.33027 0.33066 0.33885 0.34548 0.34843 0.35192 0.35413 0.35550 0.35926 0.37658 0.38213 0.39475 0.39546 0.39965 0.41062 0.41392 0.41710 0.42079 0.42215 0.43270 0.43353 0.43800 0.44858 0.45086 0.45809 0.47085 0.47296 0.48200 0.48502 0.50597 0.50986 0.51339 0.52106 0.52717 0.53380 0.53960 0.54555 0.54555 0.55080 0.56064 0.56121 0.56754 0.57534 0.57634 0.58914 0.59308 0.59584 0.59798 0.59999 0.61061 0.61783 0.62069 0.62189 0.62808 0.62929 0.64134 0.64370 0.64711 0.65630 0.67504 0.67966 0.69268 0.69834 0.70021 0.70896 0.71289 0.71359 0.71393 0.72416 0.72816 0.74316 0.75724 0.76975 0.77048 0.79455 0.79457 0.80431 0.81385 0.81758 0.82053 0.83418 0.84838 0.85324 0.88015 0.88595 0.90658 0.91091 0.91913 0.92841 0.92889 0.94753 0.96348 0.97225 0.98690 0.98862 0.98927 1.00796 1.00943 1.02262 1.02520 1.03417 1.03590 1.03703 1.04746 1.06030 1.07164 1.07972 1.07999 1.08856 1.10929 1.11656 1.11910 1.12575 1.12951 1.13406 1.13847 1.13887 1.14592 1.16137 1.16483 1.17373 1.17996 1.19280 1.19470 1.19690 1.20472 1.20561 1.21874 1.22486 1.23201 1.24738 1.25328 1.25586 1.26543 1.26736 1.27242 1.27877 1.28040 1.29451 1.30164 1.31008 1.31107 1.31932 1.32642 1.33131 1.35099 1.35285 1.37038 1.37752 1.38262 1.39390 1.40373 1.40792 1.41572 1.42560 1.43540 1.43782 1.44240 1.46875 1.47021 1.48198 1.48889 1.49114 1.50160 1.51010 1.52014 1.52039 1.52533 1.54060 1.54577 1.56467 1.57623 1.59279 1.60708 1.61657 1.62742 1.65315 1.66644 1.67008 1.68784 1.71520 1.71624 1.73259 1.74236 1.74251 1.75787 1.76220 1.78360 1.79014 1.79334 1.82478 1.83174 1.84675 1.86316 1.88533 1.89085 1.91911 1.92714 1.93833 1.95230 1.95346 1.96530 1.99522 2.00099 2.01850 2.04337 2.05700 2.07034 2.09553 2.09900 2.10288 2.10569 2.11134 2.14668 2.14900 2.16119 2.17637 2.18685 2.19283 2.19824 2.20519 2.21079 2.22176 2.22508 2.24569 2.24896 2.27366 2.27618 2.30267 2.31410 2.33146 2.33558 2.35753 2.36485 2.37673 2.40410 2.41003 2.41373 2.45649 2.46181 2.47631 2.47666 2.53127 2.53836 2.55166 2.57540 2.59418 2.63013 2.65005 2.67221 2.69014 2.70187 2.75554 2.76695 2.80478 2.80555 2.82016 2.82050 2.83712 2.83900 2.84174 2.84970 2.85910 2.86769 2.88099 2.89128 2.90028 2.90826 2.91798 2.93116 2.93875 2.94473 2.95611 2.96304 2.96788 2.98071 2.98108 3.01376 3.01998 3.03248 3.06172 3.07247 3.10408 3.10577 3.12885 3.14397 3.18341 3.18905 3.18979 3.19342 3.20609 3.21237 3.21862 3.22655 3.23942 3.26643 3.27303 3.28595 3.30854 3.31733 3.32957 3.34451 3.35624 3.35891 3.38795 3.40522 3.41436 3.41786 3.42624 3.44068 3.46931 3.50088 3.52177 3.54765 3.54818 3.57600 3.59254 3.61122 3.61371 3.62585 3.63355 3.64176 3.65137 3.69384 3.70522 3.73460 3.73805 3.76382 3.76880 3.80570 3.82113 3.83227 3.83874 3.88465 3.92251 3.94269 3.95037 3.97198 3.98279 3.98537 4.01433 4.05023 4.05558 4.07179 4.09592 4.11232 4.12080 4.15577 4.22221 4.23651 4.26423 4.27088 4.27092 4.29652 4.29719 4.30240 4.30331 4.32372 4.32690 4.34010 4.36236 4.37936 4.40574 4.42294 4.44182 4.45994 4.46532 4.49512 4.50745 4.52838 4.57555 4.58468 4.62785 4.63467 4.65347 4.67311 4.68008 4.71202 4.74647 4.75153 4.77071 4.80105 4.86937 4.88846 4.91233 4.96986 4.97657 5.03085 5.07308 5.10334 5.11341 5.12480 5.14478 5.15172 5.15910 5.18626 5.20201 5.22926 5.23910 5.25565 5.27130 5.27688 5.30365 5.36277 5.37484 5.46900 5.50049 5.50461 5.55270 5.57255 5.57674 5.61651 5.63912 5.65577 5.67701 5.71928 5.72966 5.76674 5.81439 5.81634 5.84454 5.90808 5.94265 5.95596 5.96914 6.11630 6.20715 6.32043 6.34748 6.54540 6.60588 6.69448 6.76879 6.84468 7.02241 7.09805 7.10955 7.12992 7.14323 7.15958 7.19035 7.23537 7.25854 7.26647 7.28362 7.30583 7.32210 7.34933 7.36615 7.40007 7.41723 7.42223 7.42869 7.45265 7.52989 7.58969 7.60975 7.62770 7.64268 7.65844 7.72293 7.73037 7.76611 7.83928 7.84170 7.88895 7.90651 7.91256 7.92120 7.92810 8.02186 8.04555 8.14120 8.15628 8.24427 8.24752 8.33673 8.38566 8.40108 8.41449 8.56337 8.60021 8.89905 9.34150 10.02467 10.02549 10.52234 10.57267 10.82787 11.35492 11.42353 14.38670 14.39150 14.44313 14.45760 14.67709 14.68022 14.83959 14.84835 15.04106 15.06220 24.01257 24.32957 24.48989 24.90824 24.95948 25.05706 25.12879 25.36480 25.37825 25.77462 26.01681 26.06606 26.99594 27.20293 28.06991 28.21607 36.07180 50.44933 50.46812 216.02151 216.03813 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 Cl Cl O O N C C C C C C C C C C H H H H H H H -0.300813 -0.300810 -0.747276 -0.747272 -0.743367 -0.186906 -0.186910 0.686678 0.686664 0.276066 -0.704442 -0.704461 1.624248 1.624265 -1.446380 0.177692 0.174375 0.177692 0.174375 0.151046 0.151049 0.164487 -0.00000 3.6130 -0.0001 0.0001 3.6130 -81.7722 -110.3749 -104.9146 -0.0005 0.0006 8.4857 17.2484 -11.3543 -5.8940 -0.0005 0.0006 8.4857 77.8082 -0.0005 0.0007 -5.9056 -0.0024 0.0019 0.6265 -0.0004 0.0008 18.4990 -3310.3749 -1775.7708 -328.1103 -0.0034 0.0053 -0.0029 45.1425 0.0013 9.5720 -938.5151 -670.1676 -378.2813 30.6679 0.0020 -0.0017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-13T00:00:00.000 0 Single Point dimethachlone CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1511.1953077 RMSD=2.095e-09 Dipole=-1.421449,-0.0000986,0.0000844 Quadrupole=12.8237388,-8.5755062,-4.2482326,0.0012708,-0.0003539,-6.2642373 PG=C01 [X(C10H7Cl2N1O2)] 0 2.6360713134 -2.6622533007 0.5110919842 0 2.6354881139 2.6625760734 -0.5110505474 0 -2.0855041676 -1.9121606422 -1.2714863434 0 -2.0856211381 1.9115931907 1.2717715284 0 -1.7433872573 -0.0002651096 0.0001409603 0 -3.9874619614 -0.6329884954 -0.4309848953 0 -3.9875053107 0.6321562722 0.4314847184 0 -2.5239987154 -0.977223183 -0.6526965978 0 -2.5240651367 0.976600601 0.6530286413 0 -0.3161807313 -0.0001479448 0.0000864239 0 0.368754926 1.1920997201 -0.2338339781 0 0.3690156002 -1.192252339 0.2339900158 0 1.7581354597 -1.170271278 0.2249010551 0 1.7578797854 1.1704072152 -0.2248286743 0 2.4753615183 0.0001411624 0.0000085651 0 -4.4560832615 -0.4980453265 -1.4076304061 0 -4.4722720293 -1.4883444999 0.0430890482 0 -4.4560017898 0.4971517903 1.4081810674 0 -4.4724835338 1.4874426173 -0.0425427382 0 -0.1651068325 2.1153885288 -0.3995150733 0 -0.1646389424 -2.1156487935 0.3997265767 0 3.556116612 0.0002533038 -0.0000219436