Gaussian 16 GINC-GARGANTA APULGAR Optimization barban CONF2 water EM64L-G16RevC.01 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 66 66 422 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C11H9Cl2NO2)] C1[X(C11H9Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 249.02919999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2748,1.7159,.0078;-7.336,.8141,.0092;-1.1759,-.6903,-.0068;.2547,1.0602,.0016;.9763,-1.1163,-.0071;2.3675,-.9994,-.0044;3.0497,.2158,-.0002;3.0912,-2.1938,-.0063;4.4365,.1982,.0023;4.4728,-2.1739,-.004;5.1701,-.974,.0004;.0542,-.131,-.0037;-2.2811,.1164,-.0011;-3.4914,-.4387,-.0054;-4.6854,.3785,.0016;-5.9056,-.1534,-.0008;2.5301,1.1596,.0011;2.5671,-3.1417,-.0095;.6198,-2.0631,-.0107;5.0181,-3.1079,-.0056;6.2508,-.9581,.0022;-2.1147,1.1865,.0069;-6.0975,-1.2186,-.0088;-4.5605,1.4562,.0098;-3.6013,-1.5179,-.0138; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5095984/Gau-4007.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5095984/" chk=/home/apulgar/almacen/pesticidas/23_herbicides/barban/gaussian/water/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization barban CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 13 13 14 14 15 15 16 9 16 12 13 12 6 12 19 7 8 9 17 10 18 11 11 20 21 14 22 15 25 16 24 23 1.7338 1.7269 1.3513 1.3683 1.2079 1.3961 1.3495 1.0117 1.3936 1.3966 1.3869 1.0773 1.3817 1.0831 1.3829 1.3879 1.0815 1.0808 1.3316 1.0829 1.4468 1.0848 1.3311 1.0849 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 12 5 5 7 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 3 3 4 3 3 14 13 13 15 14 14 16 2 2 15 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 12 19 19 7 8 8 9 17 17 10 18 18 7 11 11 11 20 20 10 21 21 4 5 5 14 22 22 15 25 25 16 24 24 15 23 23 119.422 128.2971 115.4368 116.266 124.1127 116.4055 119.4818 118.5829 121.8557 119.5614 120.3823 119.8509 119.7668 118.1883 119.0441 122.7677 120.9913 119.4512 119.5575 117.7941 121.2027 121.0032 124.0024 108.6515 127.3461 119.2324 117.2896 123.478 120.9685 120.4526 118.5789 122.0523 117.783 120.1647 122.3675 113.8624 123.7701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 12 19 19 6 6 19 19 5 5 8 8 5 5 7 7 6 6 17 17 6 6 18 18 1 1 7 7 8 8 20 20 3 3 22 22 13 13 25 25 14 14 24 24 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 4 5 14 22 7 8 7 8 3 4 3 4 9 17 9 17 10 18 10 18 1 11 1 11 11 20 11 20 10 21 10 21 9 21 9 21 15 25 15 25 16 24 16 24 2 23 2 23 -0.1323 179.8559 179.9424 -0.0764 -0.14 179.8649 179.9643 -0.0307 -179.932 0.0556 -0.0371 179.9506 179.9908 -0.0092 -0.0142 179.9858 179.9925 -0.0091 -0.0029 179.9955 -179.9913 0.0229 0.0086 -179.9771 0.0125 -179.9961 -179.9859 0.0055 -179.9992 0.0001 -0.0136 179.9857 -0.0045 179.9963 -179.9958 0.0049 179.9357 -0.0302 -0.0443 179.9899 -179.9198 0.0425 0.0466 -179.991 179.9346 -0.0377 -0.0268 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 438 A 422 A 682 438 1120.4475514791 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 422 RedAO= T EigKep= 2.11D-06 NBF= 422 NBsUse= 421 1.00D-06 EigRej= 5.86D-07 NBFU= 421 Berny optimization. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01469 0.01742 0.02035 0.02049 0.02108 0.02169 0.02215 0.02232 0.02237 0.02251 0.02262 0.02275 0.02287 0.02291 0.02302 0.02332 0.02360 0.02735 0.02993 0.03000 0.03000 0.07480 0.12791 0.13904 0.16000 0.16000 0.16000 0.16001 0.16007 0.16018 0.16084 0.19829 0.21032 0.22000 0.22004 0.22044 0.22431 0.22626 0.23594 0.24631 0.24994 0.25046 0.25816 0.26542 0.30656 0.33351 0.35417 0.35454 0.35612 0.35678 0.35776 0.35824 0.35916 0.36403 0.38901 0.43005 0.43233 0.44837 0.45697 0.46154 0.47938 0.48070 0.48230 0.50664 0.51192 0.59151 0.59410 0.66192 0.94332 -3.40886581e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.34227 3.32308 2.59974 2.61620 2.29822 2.66220 2.56058 1.91488 2.64524 2.65086 2.62803 2.03649 2.62372 2.04872 2.62364 2.63715 2.04743 2.04439 2.52572 2.04447 2.73834 2.05183 2.52392 2.05269 2.04493 2.06546 2.24052 2.02686 2.01581 2.15207 2.03981 2.09131 2.06456 2.11501 2.10361 2.09714 2.08724 2.09881 2.06016 2.07601 2.14701 2.11143 2.08648 2.08527 2.05492 2.11221 2.11606 2.16134 1.89214 2.22971 2.07859 2.02327 2.18133 2.11968 2.08899 2.07451 2.13370 2.05533 2.09415 2.13324 1.96893 2.18101 -0.00043 3.14143 3.14108 -0.00058 -0.00172 3.14002 3.14080 -0.00065 -3.14131 0.00056 -0.00064 3.14124 -3.14152 0.00007 -0.00007 3.14152 3.14149 -0.00011 0.00004 -3.14157 -3.14156 0.00006 0.00003 -3.14154 0.00002 -3.14159 -3.14156 0.00002 -3.14157 0.00002 -0.00000 3.14159 -0.00003 3.14156 3.14158 -0.00002 3.14151 -0.00009 -0.00002 3.14157 -3.14155 0.00003 0.00005 -3.14156 -3.14159 0.00001 0.00002 -3.14157 -0.00005 0.00001 0.00025 -0.00010 -0.00004 -0.00001 0.00007 0.00001 -0.00001 0.00001 0.00005 0.00002 0.00003 0.00002 0.00006 0.00002 0.00000 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00013 -0.00006 0.00003 0.00003 -0.00005 0.00005 -0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00001 -0.00007 0.00004 0.00002 -0.00006 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00025 -0.00015 -0.00004 -0.00013 -0.00016 -0.00005 -0.00009 -0.00003 0.00005 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00010 -0.00002 0.00000 -0.00002 -0.00002 0.00008 0.00001 -0.00011 0.00010 0.00009 0.00002 -0.00011 0.00006 0.00008 -0.00014 0.00009 0.00003 -0.00012 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00006 0.00003 0.00003 0.00011 0.00006 -0.00017 0.00003 0.00007 -0.00010 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00013 -0.00011 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00014 -0.00012 0.00014 -0.00011 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00016 0.00046 -0.00018 0.00001 -0.00001 0.00010 0.00004 -0.00004 -0.00000 0.00007 0.00007 0.00005 0.00005 0.00012 0.00005 -0.00000 0.00004 0.00001 0.00001 -0.00007 0.00004 0.00000 0.00005 0.00002 0.00019 -0.00033 0.00018 0.00015 -0.00022 0.00018 0.00004 0.00008 -0.00003 -0.00005 -0.00004 0.00003 0.00001 0.00005 0.00009 -0.00014 0.00001 -0.00006 0.00005 0.00005 -0.00004 -0.00001 0.00023 -0.00011 -0.00013 0.00008 0.00010 -0.00018 -0.00006 0.00011 -0.00004 -0.00003 0.00000 0.00003 0.00006 0.00000 -0.00006 0.00010 0.00007 0.00013 0.00012 0.00011 0.00010 0.00003 0.00002 -0.00001 -0.00004 0.00007 0.00004 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00025 0.00002 0.00042 -0.00031 -0.00016 -0.00006 0.00001 0.00001 0.00001 -0.00001 0.00009 0.00005 0.00004 0.00004 0.00012 0.00004 -0.00000 0.00002 0.00003 0.00002 0.00004 0.00002 0.00000 0.00003 0.00001 0.00027 -0.00033 0.00007 0.00026 -0.00013 0.00021 -0.00007 0.00014 0.00005 -0.00019 0.00005 0.00006 -0.00011 0.00009 0.00007 -0.00016 -0.00001 -0.00008 0.00009 0.00005 -0.00001 -0.00004 0.00018 -0.00008 -0.00010 0.00019 0.00016 -0.00034 -0.00003 0.00018 -0.00014 0.00003 -0.00004 0.00001 0.00006 -0.00001 -0.00005 0.00023 -0.00004 0.00015 0.00016 0.00013 0.00012 0.00004 0.00003 0.00013 -0.00016 0.00021 -0.00007 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.34202 3.32310 2.60016 2.61589 2.29807 2.66214 2.56059 1.91490 2.64525 2.65085 2.62812 2.03654 2.62377 2.04876 2.62376 2.63719 2.04743 2.04441 2.52575 2.04449 2.73837 2.05185 2.52393 2.05271 2.04494 2.06573 2.24020 2.02692 2.01606 2.15193 2.04001 2.09124 2.06470 2.11506 2.10342 2.09718 2.08730 2.09870 2.06025 2.07608 2.14686 2.11141 2.08641 2.08536 2.05497 2.11220 2.11601 2.16152 1.89206 2.22961 2.07877 2.02342 2.18099 2.11965 2.08917 2.07437 2.13373 2.05529 2.09417 2.13330 1.96892 2.18096 -0.00020 3.14139 3.14123 -0.00042 -0.00159 3.14014 3.14084 -0.00062 -3.14118 0.00040 -0.00042 3.14116 -3.14152 0.00007 -0.00006 3.14153 3.14149 -0.00011 0.00003 -3.14157 -3.14157 0.00005 0.00003 -3.14154 0.00002 -3.14159 -3.14156 0.00001 -3.14157 0.00002 -0.00000 3.14159 -0.00003 3.14156 3.14158 -0.00002 3.14152 -0.00007 -0.00001 3.14158 -3.14155 0.00003 0.00004 -3.14157 -3.14159 0.00000 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000036 0.001300 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.703986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 13 13 14 14 15 15 16 9 16 12 13 12 6 12 19 7 8 9 17 10 18 11 11 20 21 14 22 15 25 16 24 23 1.7687 1.7585 1.3757 1.3844 1.2162 1.4088 1.355 1.0133 1.3998 1.4028 1.3907 1.0777 1.3884 1.0841 1.3884 1.3955 1.0835 1.0818 1.3366 1.0819 1.4491 1.0858 1.3356 1.0862 1.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 6 6 12 5 5 7 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 3 3 4 3 3 14 13 13 15 14 14 16 2 2 15 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 12 19 19 7 8 8 9 17 17 10 18 18 7 11 11 11 20 20 10 21 21 4 5 5 14 22 22 15 25 25 16 24 24 15 23 23 118.3421 128.3725 116.1303 115.4973 123.3043 116.8723 119.8234 118.2907 121.1811 120.5281 120.157 119.5899 120.2531 118.0384 118.9467 123.0149 120.9759 119.5467 119.4774 117.738 121.0209 121.241 123.8356 108.4114 127.753 119.0944 115.9246 124.981 121.4488 119.6904 118.8608 122.2518 117.762 119.9862 122.2258 112.8114 124.9627 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 12 12 12 12 19 19 6 6 19 19 5 5 8 8 5 5 7 7 6 6 17 17 6 6 18 18 1 1 7 7 8 8 20 20 3 3 22 22 13 13 25 25 14 14 24 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 12 12 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 4 5 14 22 7 8 7 8 3 4 3 4 9 17 9 17 10 18 10 18 1 11 1 11 11 20 11 20 10 21 10 21 9 21 9 21 15 25 15 25 16 24 16 24 2 23 2 -0.0245 179.9908 179.9704 -0.0331 -0.0984 179.9097 179.9546 -0.0374 -179.9838 0.0323 -0.0365 179.9797 -179.9958 0.0043 -0.0041 179.996 179.9943 -0.0065 0.002 -179.9988 -179.9982 0.0032 0.0017 -179.9969 0.001 -179.9999 -179.9981 0.0009 -179.9988 0.0013 -0.0002 179.9999 -0.0019 179.9979 179.999 -0.0011 179.9951 -0.005 -0.001 179.9989 -179.9975 0.0015 0.0026 -179.9983 -179.9998 0.0004 0.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0207240910 PCM SMD-Coulomb. 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1.4442542 0.0992367 0.0928564 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 422 RedAO= T EigKep= 2.17D-06 NBF= 422 NBsUse= 421 1.00D-06 EigRej= 6.27D-07 NBFU= 421 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. 1 -3.80728097e-01 2.64205792e+00 4.63442741e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007379003 0.013426257 0.000049815 -0.011578760 0.006616906 0.000050994 -0.006077233 -0.011738577 -0.000083836 0.002912055 0.016188873 0.000063881 -0.000475739 -0.004468537 -0.000036443 0.002701824 -0.000430079 -0.000001386 -0.001986376 0.005165571 0.000015208 -0.000774002 -0.005574680 -0.000020838 -0.003693029 -0.006396963 -0.000047409 0.002117193 -0.004682076 0.000003023 0.005270951 -0.000814478 0.000010294 0.005109963 -0.003671143 0.000018810 -0.004647523 0.007447796 0.000040793 -0.004932335 -0.001285988 -0.000013157 0.004223611 0.000913316 0.000010441 0.005190327 -0.008162014 -0.000068170 -0.001487757 -0.000456544 0.000003007 -0.001060038 -0.000399098 -0.000004994 -0.002274619 -0.000341693 -0.000006494 0.000799156 -0.001224898 -0.000004518 0.000895384 0.000516261 0.000006136 0.002542900 -0.000818270 -0.000000543 -0.000988140 -0.000159868 0.000003778 0.000061246 0.001083881 0.000011597 0.000771940 -0.000733956 0.000000007 0.016188873 0.004218686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1550.43436362759 -1550.43437913119 -0.000015503596 -1550.43437909690 0.000000034292 -1550.43437929883 -0.000000201935 -1550.43437930609 -0.000000007255 -1550.43437930720 -0.000000001113 -1550.43437930727 -0.000000000072 -1550.43437930728 -0.000000000006 -1550.43437930724 0.000000000035 -1550.43437931 9 1.545635617606e+03 -5.880771911208e+03 1.672312821426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324228946 LenY= 11324036661 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) PT5259.100S 2023-05-18T12:23:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H 0.330625 0.309228 -0.032468 -0.430926 -0.398324 -0.125891 -0.273506 -0.598910 0.894956 -0.275459 -0.552740 0.442632 -0.240572 -0.300047 0.050037 -0.667747 0.191049 0.163695 0.374824 0.175152 0.181809 0.195110 0.223462 0.186656 0.177354 -0.00000 -101.55970 -101.55885 -19.19686 -19.12748 -14.37308 -10.35103 -10.24577 -10.24316 -10.24219 -10.22878 -10.19278 -10.18969 -10.18889 -10.18604 -10.18558 -10.18534 -9.47431 -9.47313 -7.23874 -7.23741 -7.22926 -7.22887 -7.22828 -7.22775 -1.14027 -1.05147 -0.97214 -0.89758 -0.87694 -0.84497 -0.81734 -0.77395 -0.75216 -0.73689 -0.67478 -0.63253 -0.61401 -0.58606 -0.58098 -0.56448 -0.53973 -0.51377 -0.49738 -0.48985 -0.48869 -0.46897 -0.45900 -0.45118 -0.43718 -0.42881 -0.41997 -0.39363 -0.39248 -0.38674 -0.37630 -0.37393 -0.37172 -0.35921 -0.32411 -0.32196 -0.32065 -0.31401 -0.31280 -0.26410 -0.24587 -0.22501 -0.04780 -0.02922 -0.02494 0.00352 0.00529 0.01082 0.01587 0.02125 0.02453 0.02606 0.03245 0.03548 0.04400 0.04676 0.04988 0.05422 0.05608 0.06292 0.07036 0.07232 0.07599 0.08302 0.08841 0.09322 0.09391 0.09901 0.10567 0.11203 0.11616 0.11706 0.12085 0.12145 0.13029 0.13051 0.13334 0.13611 0.14063 0.14950 0.15107 0.15128 0.16457 0.16715 0.17326 0.17416 0.17608 0.18436 0.18674 0.19210 0.19399 0.19536 0.20195 0.20707 0.20919 0.21147 0.21279 0.21714 0.21878 0.22632 0.23115 0.23298 0.23972 0.24169 0.24709 0.25622 0.26213 0.26670 0.27055 0.27069 0.27681 0.28451 0.28922 0.29192 0.29587 0.30147 0.30517 0.31008 0.31510 0.33007 0.34217 0.34578 0.35276 0.35447 0.36976 0.37542 0.39506 0.40000 0.40229 0.41758 0.43347 0.44178 0.45338 0.45684 0.45741 0.46518 0.46772 0.47477 0.48657 0.49502 0.50575 0.51337 0.52414 0.53015 0.53694 0.53982 0.54243 0.55518 0.56882 0.56921 0.58315 0.58352 0.59043 0.59089 0.60945 0.61396 0.61734 0.63463 0.64496 0.65447 0.65836 0.66699 0.67582 0.67691 0.69299 0.69661 0.70291 0.71376 0.71917 0.72951 0.73828 0.74911 0.76334 0.77502 0.79548 0.79690 0.80612 0.81411 0.82534 0.83201 0.83732 0.83816 0.84431 0.85562 0.85937 0.86009 0.86722 0.87153 0.88334 0.88981 0.90414 0.90597 0.91871 0.93232 0.93802 0.95445 0.96126 0.97908 0.98910 0.99398 1.00894 1.01011 1.02461 1.02682 1.03726 1.05565 1.05669 1.06063 1.07818 1.08806 1.09151 1.09378 1.10719 1.11617 1.13954 1.14631 1.15539 1.17326 1.19578 1.21251 1.22976 1.23236 1.23997 1.27060 1.29528 1.32526 1.33497 1.34999 1.41386 1.41547 1.45961 1.47690 1.49396 1.50456 1.52289 1.53144 1.54522 1.54973 1.56019 1.56866 1.57795 1.58646 1.59891 1.61167 1.62840 1.65814 1.66295 1.67105 1.68506 1.70605 1.72816 1.73662 1.74791 1.75605 1.75940 1.77351 1.80123 1.82422 1.86666 1.87837 1.88271 1.89321 1.90568 1.91529 1.91619 1.95284 1.95618 1.96691 1.98408 2.00329 2.00640 2.01174 2.01915 2.03482 2.04030 2.06960 2.12952 2.14591 2.15169 2.18156 2.18247 2.19740 2.21833 2.25456 2.25615 2.26462 2.27149 2.27543 2.29174 2.31052 2.35119 2.35846 2.39391 2.40587 2.42185 2.44315 2.44965 2.47682 2.52264 2.53631 2.55767 2.60918 2.62427 2.64315 2.65927 2.67376 2.67471 2.68206 2.69129 2.71182 2.71365 2.72638 2.73034 2.75519 2.75932 2.76944 2.78150 2.78636 2.80641 2.81671 2.83909 2.85290 2.87806 2.88283 2.88571 2.90129 2.91488 2.91838 2.92294 3.00511 3.04444 3.04895 3.06652 3.08753 3.13324 3.16840 3.17524 3.21276 3.21608 3.26717 3.29792 3.33296 3.34745 3.35694 3.36809 3.42969 3.51545 3.53042 3.55576 3.57207 3.61830 3.65014 3.76660 3.83298 3.87645 3.87752 3.91054 3.97021 4.02073 4.12324 4.12932 4.16509 4.18318 4.41427 4.80573 4.83764 4.95698 5.01611 5.04594 5.24596 5.43355 5.74725 5.89608 9.75651 9.77385 23.56468 23.64122 23.77452 23.83894 23.90649 23.95111 24.05655 24.07760 24.17269 24.19053 24.22556 25.80907 25.82357 25.92480 26.12816 26.41580 26.57567 35.63093 49.89597 50.00801 215.74252 215.76502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H 0.335058 0.299281 -0.050223 -0.422710 -0.396527 -0.145999 -0.255483 -0.605656 0.908001 -0.274833 -0.568963 0.429419 -0.228438 -0.310229 0.048796 -0.655707 0.192964 0.167110 0.376724 0.178489 0.184750 0.197896 0.227472 0.189529 0.179278 -0.00000 -5.13521518e-01 2.71648004e+00 -7.93599334e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3052 6.9046 -0.0020 7.0269 -126.9587 -97.5227 -112.5841 -9.3323 -0.0114 -0.0064 -14.6035 14.8325 -0.2289 -9.3323 -0.0114 -0.0064 -195.7669 32.3529 -0.0006 7.8877 106.1863 -0.0127 6.2030 -5.7018 -0.0079 -0.0719 -13949.8397 -884.3830 -128.4733 -64.3604 -0.5886 -46.0004 -0.0153 0.0381 -0.0138 -2112.2851 -2253.9109 -199.0769 -0.2098 -0.0601 18.9800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1550.4343793 4.26E-9 5.532E-5 -11.4365785,11.6065822,-0.1700037,-5.9270096,-0.0161409,0.0471933 C01 [X(C11H9Cl2N1O2)] 0.3908304 -2.7368047 -0.010965 -0.000020212 -0.000047761 -0.000000400 -0.000013395 0.000012750 -0.000000012 -0.000283934 0.000039627 0.000009881 0.000050442 -0.000048786 0.000015086 0.000051746 -0.000044457 0.000013756 -0.000027886 -0.000001023 -0.000000188 -0.000050105 -0.000079396 0.000000943 -0.000004125 0.000014114 -0.000000337 0.000068360 0.000153740 0.000000292 0.000031871 -0.000025630 -0.000000722 -0.000005399 -0.000054986 -0.000000013 0.000148711 0.000173507 -0.000038440 0.000124372 -0.000121559 -0.000000274 -0.000022559 0.000030843 0.000001096 0.000020418 -0.000026166 -0.000000047 -0.000022066 0.000027448 0.000000159 -0.000001315 0.000021285 0.000000189 -0.000005633 -0.000019597 0.000000001 -0.000005264 -0.000008419 -0.000000322 -0.000011019 -0.000012017 0.000000147 0.000011169 -0.000006846 -0.000000077 -0.000032945 0.000007083 -0.000001217 0.000010935 -0.000002608 -0.000000030 0.000007558 0.000021377 -0.000000080 -0.000019724 -0.000002527 0.000000613 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2866,1.7612,.0074;-7.3874,.8622,.002;-1.1913,-.7228,-.0035;.2511,1.0533,.0052;.9848,-1.1364,-.0048;2.3887,-1.0195,-.0035;3.0576,.2101,.0009;3.1243,-2.2139,-.0071;4.4483,.2039,.0017;4.5123,-2.1782,-.0062;5.1995,-.9637,-.0018;.0584,-.1475,-.0003;-2.2978,.1092,.0004;-3.5191,-.4338,-.0032;-4.7122,.3887,.0007;-5.9401,-.1366,-.0027;2.5143,1.1408,.0037;2.6024,-3.1641,-.0106;.6155,-2.08,-.0088;5.0706,-3.1067,-.009;6.2809,-.9308,-.001;-2.0911,1.1711,.0062;-6.1613,-1.1959,-.0085;-4.5831,1.4673,.0066;-3.6274,-1.5141,-.0091; Gaussian 16 GINC-GARGANTA APULGAR Optimization barban CONF2 water EM64L-G16RevC.01 69 C1[X(C11H9Cl2NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2866,1.7612,.0074;-7.3874,.8622,.002;-1.1913,-.7228,-.0035;.2511,1.0533,.0052;.9848,-1.1364,-.0048;2.3887,-1.0195,-.0035;3.0576,.2101,.0009;3.1243,-2.2139,-.0071;4.4483,.2039,.0017;4.5123,-2.1782,-.0062;5.1995,-.9637,-.0018;.0584,-.1475,-.0003;-2.2978,.1092,.0004;-3.5191,-.4338,-.0032;-4.7122,.3887,.0007;-5.9401,-.1366,-.0027;2.5143,1.1408,.0037;2.6024,-3.1641,-.0106;.6155,-2.08,-.0088;5.0706,-3.1067,-.009;6.2809,-.9308,-.001;-2.0911,1.1711,.0062;-6.1613,-1.1959,-.0085;-4.5831,1.4673,.0066;-3.6274,-1.5141,-.0091; Optimization barban CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/23_herbicides/barban/gaussian/water/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 13 13 14 14 15 15 16 9 16 12 13 12 6 12 19 7 8 9 17 10 18 11 11 20 21 14 22 15 25 16 24 23 1.7687 1.7585 1.3757 1.3844 1.2162 1.4088 1.355 1.0133 1.3998 1.4028 1.3907 1.0777 1.3884 1.0841 1.3884 1.3955 1.0835 1.0818 1.3366 1.0819 1.4491 1.0858 1.3356 1.0862 1.0821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 6 6 12 5 5 7 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 3 3 4 3 3 14 13 13 15 14 14 16 2 2 15 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 12 19 19 7 8 8 9 17 17 10 18 18 7 11 11 11 20 20 10 21 21 4 5 5 14 22 22 15 25 25 16 24 24 15 23 23 118.3421 128.3725 116.1303 115.4973 123.3043 116.8723 119.8234 118.2907 121.1811 120.5281 120.157 119.5899 120.2531 118.0384 118.9467 123.0149 120.9759 119.5467 119.4774 117.738 121.0209 121.241 123.8356 108.4114 127.753 119.0944 115.9246 124.981 121.4488 119.6904 118.8608 122.2518 117.762 119.9862 122.2258 112.8114 124.9627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 12 12 12 12 19 19 6 6 19 19 5 5 8 8 5 5 7 7 6 6 17 17 6 6 18 18 1 1 7 7 8 8 20 20 3 3 22 22 13 13 25 25 14 14 24 24 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 4 5 14 22 7 8 7 8 3 4 3 4 9 17 9 17 10 18 10 18 1 11 1 11 11 20 11 20 10 21 10 21 9 21 9 21 15 25 15 25 16 24 16 24 2 23 2 23 -0.0245 179.9908 179.9704 -0.0331 -0.0984 179.9097 179.9546 -0.0374 -179.9838 0.0323 -0.0365 179.9797 -179.9958 0.0043 -0.0041 179.996 179.9943 -0.0065 0.002 -179.9988 -179.9982 0.0032 0.0017 -179.9969 0.001 -179.9999 -179.9981 0.0009 -179.9988 0.0013 -0.0002 179.9999 -0.0019 179.9979 179.999 -0.0011 179.9951 -0.005 -0.001 179.9989 -179.9975 0.0015 0.0026 -179.9983 -179.9998 0.0004 0.0011 -179.9987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00251 0.00514 0.00714 0.00871 0.01205 0.01604 0.01703 0.01796 0.02150 0.02198 0.02268 0.02367 0.02402 0.02484 0.02670 0.02687 0.02898 0.03026 0.03733 0.04645 0.07542 0.10251 0.10764 0.10979 0.11401 0.11935 0.11957 0.12412 0.12493 0.13778 0.14924 0.15748 0.16752 0.17310 0.17478 0.17866 0.18582 0.19784 0.20695 0.20923 0.24357 0.24474 0.24949 0.28204 0.30061 0.33494 0.35133 0.35283 0.35513 0.35706 0.35788 0.36075 0.36279 0.36311 0.36540 0.36964 0.39683 0.42232 0.44701 0.45466 0.45997 0.46748 0.49377 0.50467 0.56028 0.59934 0.61193 0.79009 Angle between quadratic step and forces= 66.29 degrees. 1 2 3 0.00125416 0.00000105 0.00000000 0.00000080 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.34227 3.32308 2.59974 2.61620 2.29822 2.66220 2.56058 1.91488 2.64524 2.65086 2.62803 2.03649 2.62372 2.04872 2.62364 2.63715 2.04743 2.04439 2.52572 2.04447 2.73834 2.05183 2.52392 2.05269 2.04493 2.06546 2.24052 2.02686 2.01581 2.15207 2.03981 2.09131 2.06456 2.11501 2.10361 2.09714 2.08724 2.09881 2.06016 2.07601 2.14701 2.11143 2.08648 2.08527 2.05492 2.11221 2.11606 2.16134 1.89214 2.22971 2.07859 2.02327 2.18133 2.11968 2.08899 2.07451 2.13370 2.05533 2.09415 2.13324 1.96893 2.18101 -0.00043 3.14143 3.14108 -0.00058 -0.00172 3.14002 3.14080 -0.00065 -3.14131 0.00056 -0.00064 3.14124 -3.14152 0.00007 -0.00007 3.14152 3.14149 -0.00011 0.00004 -3.14157 -3.14156 0.00006 0.00003 -3.14154 0.00002 -3.14159 -3.14156 0.00002 -3.14157 0.00002 -0.00000 3.14159 -0.00003 3.14156 3.14158 -0.00002 3.14151 -0.00009 -0.00002 3.14157 -3.14155 0.00003 0.00005 -3.14156 -3.14159 0.00001 0.00002 -3.14157 -0.00005 0.00001 0.00025 -0.00010 -0.00004 -0.00001 0.00007 0.00001 -0.00001 0.00001 0.00005 0.00002 0.00003 0.00002 0.00006 0.00002 0.00000 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00013 -0.00007 0.00003 0.00003 -0.00005 0.00005 -0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00001 -0.00007 0.00004 0.00002 -0.00006 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00003 0.00082 -0.00056 -0.00018 0.00001 0.00008 0.00002 -0.00003 -0.00000 0.00014 0.00006 0.00007 0.00005 0.00017 0.00001 -0.00000 0.00004 0.00010 0.00004 -0.00001 0.00003 0.00004 0.00005 0.00003 0.00030 -0.00022 0.00011 0.00011 -0.00008 0.00014 -0.00006 0.00020 0.00003 -0.00024 0.00001 0.00005 -0.00006 0.00013 0.00014 -0.00026 -0.00000 -0.00008 0.00008 0.00011 -0.00007 -0.00004 0.00006 -0.00014 0.00008 0.00036 0.00026 -0.00063 -0.00006 0.00019 -0.00014 0.00004 -0.00003 -0.00001 0.00013 0.00005 -0.00019 0.00055 0.00028 0.00086 0.00094 0.00165 0.00150 0.00084 0.00069 -0.00016 -0.00044 0.00064 0.00036 -0.00009 -0.00010 0.00007 0.00005 0.00011 0.00012 -0.00003 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00004 0.00002 0.00003 0.00012 0.00013 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00036 0.00003 0.00082 -0.00056 -0.00018 0.00001 0.00008 0.00002 -0.00003 -0.00000 0.00014 0.00006 0.00007 0.00005 0.00017 0.00001 -0.00000 0.00004 0.00010 0.00004 -0.00001 0.00003 0.00004 0.00005 0.00003 0.00030 -0.00022 0.00011 0.00011 -0.00008 0.00014 -0.00006 0.00020 0.00003 -0.00024 0.00001 0.00005 -0.00006 0.00013 0.00014 -0.00026 -0.00000 -0.00008 0.00008 0.00011 -0.00007 -0.00004 0.00006 -0.00014 0.00008 0.00036 0.00026 -0.00063 -0.00006 0.00019 -0.00014 0.00004 -0.00003 -0.00001 0.00013 0.00005 -0.00019 0.00055 0.00028 0.00086 0.00094 0.00165 0.00150 0.00084 0.00069 -0.00016 -0.00044 0.00064 0.00036 -0.00009 -0.00010 0.00007 0.00005 0.00011 0.00012 -0.00003 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00004 0.00002 0.00003 0.00012 0.00013 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 3.34191 3.32312 2.60056 2.61564 2.29804 2.66221 2.56067 1.91490 2.64521 2.65086 2.62817 2.03655 2.62379 2.04876 2.62381 2.63716 2.04743 2.04443 2.52582 2.04451 2.73832 2.05186 2.52396 2.05274 2.04496 2.06576 2.24030 2.02697 2.01592 2.15198 2.03995 2.09126 2.06477 2.11504 2.10338 2.09714 2.08728 2.09876 2.06028 2.07615 2.14675 2.11143 2.08640 2.08535 2.05503 2.11215 2.11601 2.16140 1.89199 2.22979 2.07895 2.02353 2.18070 2.11962 2.08919 2.07438 2.13373 2.05530 2.09415 2.13337 1.96898 2.18083 0.00012 -3.14147 -3.14125 0.00037 -0.00006 3.14152 -3.14154 0.00004 -3.14147 0.00012 0.00001 -3.14159 3.14158 -0.00003 -0.00000 3.14158 -3.14158 0.00000 0.00000 3.14158 3.14158 -0.00000 0.00000 -3.14158 -0.00000 3.14158 -3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 -3.14156 0.00004 0.00001 -3.14157 -3.14157 0.00002 0.00001 -3.14158 3.14158 -0.00000 -0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000036 0.005366 0.001254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.559693e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 438 A 422 A 422 682 438 66 66 1112.3980675246 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0207207108 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 12.705830 0.000000 6.937824 6.395624 0.000000 5.085047 7.640849 2.287990 0.000000 5.186732 8.607385 2.214986 2.309326 0.000000 4.016306 9.955512 3.592226 2.977568 1.408774 0.000000 2.715612 10.465310 4.350078 2.930443 2.471777 1.399800 0.000000 4.525188 10.952577 4.565961 4.350901 2.395603 1.402775 2.424939 0.000000 1.768652 11.853948 5.715179 4.282279 3.713802 2.395563 1.390694 2.756564 0.000000 4.014842 12.281963 5.886340 5.347960 3.678176 2.419162 2.796470 1.388415 2.382980 0.000000 2.726291 12.718661 6.395351 5.343719 4.218322 2.811420 2.442464 2.422728 1.388372 1.395519 0.000000 5.565751 7.513922 1.375725 1.216168 1.355003 2.488101 3.020449 3.697313 4.403927 4.895007 5.205527 0.000000 7.762270 5.144963 1.384433 2.718133 3.510952 4.820505 5.356367 5.898874 6.746762 7.184010 7.573733 2.370154 0.000000 9.075187 4.079557 2.345742 4.052874 4.558374 5.936784 6.608170 6.877856 7.992885 8.218711 8.734767 3.588958 1.336552 0.000000 10.092501 2.716807 3.692170 5.007509 5.897523 7.239125 7.771789 8.257394 9.162281 9.574957 10.003524 4.800581 2.430454 1.449065 0.000000 11.385959 1.758501 4.784843 6.304459 6.996630 8.375417 9.004343 9.299404 10.393925 10.649897 11.170272 5.998472 3.650533 2.439102 1.335603 0.000000 2.840857 9.905624 4.147833 2.264938 2.743212 2.163990 1.077665 3.409742 2.148944 3.873998 3.411618 2.773336 4.921486 6.235532 7.265492 8.550357 0.000000 5.609316 10.770660 4.511326 4.828605 2.593942 2.155233 3.404805 1.084135 3.840698 2.149366 3.404014 3.946138 5.892945 6.702855 8.131770 9.063099 4.305851 0.000000 6.047703 8.526578 2.259736 3.154432 1.013313 2.066121 3.347918 2.512434 4.461679 3.898056 4.718037 2.011203 3.644168 4.450317 5.871843 6.837556 3.738896 2.263437 0.000000 4.872761 13.074971 6.700353 6.366629 4.536158 3.398434 3.879911 2.141306 3.368618 1.083454 2.146946 5.820623 8.039677 8.996069 10.388526 11.404279 4.957452 2.468918 4.571938 0.000000 2.869824 13.785373 7.475055 6.347859 5.300118 3.893221 3.419260 3.407356 2.155477 2.164226 1.081844 6.271607 8.641521 9.812623 11.071948 12.246739 4.298683 4.303367 5.780782 2.489819 0.000000 7.401296 5.305253 2.096849 2.345172 3.845228 4.986753 5.237648 6.217703 6.610549 7.404290 7.596790 2.521763 1.081887 2.148220 2.735288 4.065040 4.605556 6.389355 4.230344 8.342133 8.631856 0.000000 11.823703 2.395592 4.992530 6.795430 7.146345 8.551835 9.325529 9.341328 10.701555 10.718752 11.363255 6.307464 4.077982 2.749925 2.147389 1.082131 8.984834 8.982049 6.834256 11.393373 12.445050 4.708436 0.000000 9.874088 2.868814 4.037472 4.851886 6.146578 7.402041 7.743445 8.541450 9.119326 9.798797 10.080171 4.914386 2.658395 2.178544 1.086234 2.100931 7.104941 8.548795 6.293566 10.682550 11.125534 2.509518 3.095705 0.000000 9.496721 4.447944 2.561437 4.651267 4.627615 6.036389 6.903786 6.787934 8.256412 8.166766 8.844105 3.931000 2.098309 1.085784 2.190342 2.691820 6.691007 6.444626 4.280474 8.842668 9.925458 3.093664 2.553829 3.130856 0.000000 C11H9Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1833,-2.042,-.0005;7.4374,-.5738,.0004;1.1763,.7309,-.0005;-.1848,-1.1083,.0011;-1.0162,1.0462,-.0008;-2.4134,.8663,-.0003;-3.0264,-.3922,-.0006;-3.2021,2.0264,.0005;-4.4159,-.4485,-.0001;-4.587,1.9283,.0009;-5.2189,.6841,.0006;-.0463,.1,.0002;2.3191,-.0505,.0005;3.5148,.5468,-.0008;4.7435,-.2212,.0003;5.9466,.3589,-.0009;-2.4418,-1.2975,-.0012;-2.7234,2.9991,.0007;-.6897,2.0055,-.0012;-5.1866,2.8308,.0014;-6.2977,.6027,.001;2.1604,-1.1207,.0023;6.12,1.427,-.0026;4.6632,-1.3045,.0021;3.5743,1.631,-.0026; 1.4442542 0.0992367 0.0928564 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 422 RedAO= T EigKep= 2.17D-06 NBF= 422 NBsUse= 421 1.00D-06 EigRej= 6.27D-07 NBFU= 421 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1550.43437930729 -1550.43437931 1 1.545635616270e+03 -5.880771907513e+03 1.672312819067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324228946 LenY= 11324036661 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7759 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4025409801. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 89253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.00D-14 1.28D-09 XBig12= 4.04D+02 1.56D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.00D-14 1.28D-09 XBig12= 4.74D+01 1.31D+00. 75 vectors produced by pass 2 Test12= 3.00D-14 1.28D-09 XBig12= 5.07D-01 8.88D-02. 75 vectors produced by pass 3 Test12= 3.00D-14 1.28D-09 XBig12= 2.35D-03 6.55D-03. 75 vectors produced by pass 4 Test12= 3.00D-14 1.28D-09 XBig12= 6.62D-06 2.89D-04. 75 vectors produced by pass 5 Test12= 3.00D-14 1.28D-09 XBig12= 1.29D-08 9.51D-06. 37 vectors produced by pass 6 Test12= 3.00D-14 1.28D-09 XBig12= 1.64D-11 3.00D-07. 3 vectors produced by pass 7 Test12= 3.00D-14 1.28D-09 XBig12= 2.05D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 490 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.028 7.925 247.203 -0.052 -0.022 130.921 412.969 13.572 271.932 -0.062 -0.025 139.380 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7177S 2023-05-18T12:39:00.000 -101.55970 -101.55885 -19.19686 -19.12748 -14.37308 -10.35103 -10.24577 -10.24316 -10.24219 -10.22878 -10.19278 -10.18969 -10.18889 -10.18604 -10.18558 -10.18534 -9.47431 -9.47313 -7.23874 -7.23741 -7.22926 -7.22887 -7.22828 -7.22775 -1.14027 -1.05147 -0.97214 -0.89758 -0.87694 -0.84497 -0.81734 -0.77395 -0.75216 -0.73689 -0.67478 -0.63253 -0.61401 -0.58606 -0.58098 -0.56448 -0.53973 -0.51377 -0.49738 -0.48985 -0.48869 -0.46897 -0.45900 -0.45118 -0.43718 -0.42881 -0.41997 -0.39363 -0.39248 -0.38674 -0.37630 -0.37393 -0.37172 -0.35921 -0.32411 -0.32196 -0.32065 -0.31401 -0.31280 -0.26410 -0.24587 -0.22501 -0.04780 -0.02922 -0.02494 0.00352 0.00529 0.01082 0.01587 0.02125 0.02453 0.02606 0.03245 0.03548 0.04400 0.04676 0.04988 0.05422 0.05608 0.06292 0.07036 0.07232 0.07599 0.08302 0.08841 0.09322 0.09391 0.09901 0.10567 0.11203 0.11616 0.11706 0.12085 0.12145 0.13029 0.13051 0.13334 0.13611 0.14063 0.14950 0.15107 0.15128 0.16457 0.16715 0.17326 0.17416 0.17608 0.18436 0.18674 0.19210 0.19399 0.19536 0.20195 0.20707 0.20919 0.21147 0.21279 0.21714 0.21878 0.22632 0.23115 0.23298 0.23972 0.24169 0.24709 0.25622 0.26213 0.26670 0.27055 0.27069 0.27681 0.28451 0.28922 0.29192 0.29587 0.30147 0.30517 0.31008 0.31510 0.33007 0.34217 0.34578 0.35276 0.35447 0.36976 0.37542 0.39506 0.40000 0.40229 0.41758 0.43347 0.44178 0.45338 0.45684 0.45741 0.46518 0.46772 0.47477 0.48657 0.49502 0.50575 0.51337 0.52414 0.53015 0.53694 0.53982 0.54243 0.55518 0.56882 0.56921 0.58315 0.58352 0.59043 0.59089 0.60945 0.61396 0.61734 0.63463 0.64496 0.65447 0.65836 0.66699 0.67582 0.67691 0.69299 0.69661 0.70291 0.71376 0.71917 0.72951 0.73828 0.74911 0.76334 0.77502 0.79548 0.79690 0.80612 0.81411 0.82534 0.83201 0.83732 0.83816 0.84431 0.85562 0.85937 0.86009 0.86722 0.87153 0.88334 0.88981 0.90414 0.90597 0.91871 0.93232 0.93802 0.95445 0.96126 0.97908 0.98910 0.99398 1.00894 1.01011 1.02461 1.02682 1.03726 1.05565 1.05669 1.06063 1.07818 1.08806 1.09151 1.09378 1.10719 1.11617 1.13954 1.14631 1.15539 1.17326 1.19578 1.21251 1.22976 1.23236 1.23997 1.27060 1.29528 1.32526 1.33497 1.34999 1.41386 1.41547 1.45961 1.47690 1.49396 1.50456 1.52289 1.53144 1.54522 1.54973 1.56019 1.56866 1.57795 1.58646 1.59891 1.61167 1.62840 1.65814 1.66295 1.67105 1.68506 1.70605 1.72816 1.73662 1.74791 1.75605 1.75940 1.77351 1.80123 1.82422 1.86666 1.87837 1.88271 1.89321 1.90568 1.91529 1.91619 1.95284 1.95618 1.96691 1.98408 2.00329 2.00640 2.01174 2.01915 2.03482 2.04030 2.06960 2.12952 2.14591 2.15169 2.18156 2.18247 2.19740 2.21833 2.25456 2.25615 2.26462 2.27149 2.27543 2.29174 2.31052 2.35119 2.35846 2.39391 2.40587 2.42185 2.44315 2.44965 2.47682 2.52264 2.53631 2.55767 2.60918 2.62427 2.64315 2.65927 2.67376 2.67471 2.68206 2.69129 2.71182 2.71365 2.72638 2.73034 2.75519 2.75932 2.76944 2.78150 2.78636 2.80641 2.81671 2.83909 2.85290 2.87806 2.88283 2.88571 2.90129 2.91488 2.91838 2.92294 3.00511 3.04444 3.04895 3.06652 3.08753 3.13324 3.16840 3.17524 3.21276 3.21608 3.26717 3.29792 3.33296 3.34745 3.35694 3.36809 3.42969 3.51545 3.53042 3.55576 3.57207 3.61830 3.65014 3.76660 3.83298 3.87645 3.87752 3.91054 3.97021 4.02073 4.12324 4.12932 4.16509 4.18318 4.41427 4.80573 4.83764 4.95698 5.01611 5.04594 5.24596 5.43355 5.74725 5.89608 9.75651 9.77385 23.56468 23.64122 23.77452 23.83894 23.90649 23.95111 24.05655 24.07760 24.17269 24.19053 24.22556 25.80907 25.82357 25.92480 26.12816 26.41580 26.57567 35.63093 49.89597 50.00801 215.74252 215.76502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H 0.335058 0.299281 -0.050223 -0.422710 -0.396527 -0.145999 -0.255483 -0.605656 0.908002 -0.274833 -0.568963 0.429419 -0.228438 -0.310229 0.048796 -0.655707 0.192964 0.167110 0.376724 0.178489 0.184750 0.197896 0.227472 0.189529 0.179278 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C C C C C C C C 0.335058 0.299281 -0.050223 -0.422710 -0.019803 -0.145999 -0.062520 -0.438547 0.908002 -0.096344 -0.384213 0.429419 -0.030542 -0.130951 0.238325 -0.428235 0.00000 -5.13523124e-01 2.71647996e+00 -7.93592666e-04 4.18028109e+02 7.92468450e+00 2.47202816e+02 -5.20866338e-02 -2.24802290e-02 1.30921438e+02 -14.9865 -6.4600 -5.8996 -0.0016 -0.0014 0.0011 17.5992 26.4288 38.0055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2686 26.1793 37.7330 49.3170 68.0312 107.4423 137.1105 165.6071 182.3339 228.9905 238.9226 247.1460 291.5745 349.4624 364.9750 390.7461 417.4321 445.1959 455.8440 529.1878 565.7610 580.4431 633.9610 688.7408 704.8236 747.8514 769.0017 789.0045 802.2213 806.7048 872.2949 885.5825 902.8845 911.6629 934.2360 984.0876 984.5338 996.9590 1007.0097 1097.8306 1115.0251 1127.6655 1177.7748 1193.2690 1209.4082 1246.9193 1271.7215 1307.5146 1311.7843 1319.0392 1345.9274 1350.0498 1451.3033 1504.9708 1561.1532 1625.5389 1631.3757 1637.1533 1701.1887 1713.2099 3161.4479 3171.1394 3179.1248 3194.2826 3210.8915 3211.0046 3217.9385 3253.6756 3567.1314 6.8744 6.8129 12.0409 2.2336 7.0905 9.1789 7.3572 11.1320 5.4896 8.4830 2.3500 4.5653 8.2788 8.9613 4.7867 6.4228 7.7788 3.0648 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1550.4343793 2.826E-9 5.531E-5 0.1785735 0.1940598 -1550.2403195 -1550.2393753 -1550.302758 -11.4365767,11.6065812,-0.1700045,-5.9270156,-0.016141,0.0471935 C01 [X(C11H9Cl2N1O2)] 0.390832 -2.7368047 -0.010965 -0.4062656 -0.3957992 -0.0014786 -0.4651673 -0.9106207 -0.0029381 -0.0016885 -0.0029207 -0.1026855 -1.1958567 0.1954168 0.0005167 0.7362896 -0.351326 -0.0011107 0.0034166 -0.001382 -0.0796896 -4.4168536 -0.1077169 -0.0021731 0.4263485 -0.7897105 -0.0024461 0.0005831 -0.0027521 -0.2336148 -1.1667217 -0.1375971 -0.0009264 0.0457595 -1.9426226 -0.0065923 -0.0001569 -0.0064681 -0.5342244 -2.9676579 0.5206028 0.0013173 1.0902893 -1.0335407 -0.0024551 0.0043938 -0.0030004 -0.4145109 2.2141707 -0.1601181 0.0003615 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0.000039639 0.000009881 0.000050447 -0.000048774 0.000015086 0.000051751 -0.000044467 0.000013758 -0.000027903 -0.000001030 -0.000000190 -0.000050065 -0.000079377 0.000000943 -0.000004093 0.000014079 -0.000000337 0.000068351 0.000153696 0.000000293 0.000031894 -0.000025597 -0.000000722 -0.000005408 -0.000054968 -0.000000012 0.000148713 0.000173504 -0.000038441 0.000124351 -0.000121562 -0.000000275 -0.000022531 0.000030857 0.000001097 0.000020424 -0.000026169 -0.000000047 -0.000022067 0.000027455 0.000000159 -0.000001324 0.000021296 0.000000189 -0.000005639 -0.000019598 0.000000001 -0.000005262 -0.000008417 -0.000000323 -0.000011027 -0.000012010 0.000000146 0.000011156 -0.000006846 -0.000000078 -0.000032948 0.000007068 -0.000001217 0.000010934 -0.000002616 -0.000000030 0.000007557 0.000021375 -0.000000080 -0.000019725 -0.000002529 0.000000613 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2866,1.7612,.0074;-7.3874,.8622,.002;-1.1913,-.7228,-.0035;.2511,1.0533,.0052;.9848,-1.1364,-.0048;2.3887,-1.0195,-.0035;3.0576,.2101,.0009;3.1243,-2.2139,-.0071;4.4483,.2039,.0017;4.5123,-2.1782,-.0062;5.1995,-.9637,-.0018;.0584,-.1475,-.0003;-2.2978,.1092,.0004;-3.5191,-.4338,-.0032;-4.7122,.3887,.0007;-5.9401,-.1366,-.0027;2.5143,1.1408,.0037;2.6024,-3.1641,-.0106;.6155,-2.08,-.0088;5.0706,-3.1067,-.009;6.2809,-.9308,-.001;-2.0911,1.1711,.0062;-6.1613,-1.1959,-.0085;-4.5831,1.4673,.0066;-3.6274,-1.5141,-.0091; Gaussian 16 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C11H9Cl2NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2866,1.7612,.0074;-7.3874,.8622,.002;-1.1913,-.7228,-.0035;.2511,1.0533,.0052;.9848,-1.1364,-.0048;2.3887,-1.0195,-.0035;3.0576,.2101,.0009;3.1243,-2.2139,-.0071;4.4483,.2039,.0017;4.5123,-2.1782,-.0062;5.1995,-.9637,-.0018;.0584,-.1475,-.0003;-2.2978,.1092,.0004;-3.5191,-.4338,-.0032;-4.7122,.3887,.0007;-5.9401,-.1366,-.0027;2.5143,1.1408,.0037;2.6024,-3.1641,-.0106;.6155,-2.08,-.0088;5.0706,-3.1067,-.009;6.2809,-.9308,-.001;-2.0911,1.1711,.0062;-6.1613,-1.1959,-.0085;-4.5831,1.4673,.0066;-3.6274,-1.5141,-.0091; oldchk=/home/apulgar/almacen/pesticidas/23_herbicides/barban/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction barban CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 438 A 422 A 422 682 438 66 66 1112.3980675246 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0207207108 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 12.705830 0.000000 6.937824 6.395624 0.000000 5.085047 7.640849 2.287990 0.000000 5.186732 8.607385 2.214986 2.309326 0.000000 4.016306 9.955512 3.592226 2.977568 1.408774 0.000000 2.715612 10.465310 4.350078 2.930443 2.471777 1.399800 0.000000 4.525188 10.952577 4.565961 4.350901 2.395603 1.402775 2.424939 0.000000 1.768652 11.853948 5.715179 4.282279 3.713802 2.395563 1.390694 2.756564 0.000000 4.014842 12.281963 5.886340 5.347960 3.678176 2.419162 2.796470 1.388415 2.382980 0.000000 2.726291 12.718661 6.395351 5.343719 4.218322 2.811420 2.442464 2.422728 1.388372 1.395519 0.000000 5.565751 7.513922 1.375725 1.216168 1.355003 2.488101 3.020449 3.697313 4.403927 4.895007 5.205527 0.000000 7.762270 5.144963 1.384433 2.718133 3.510952 4.820505 5.356367 5.898874 6.746762 7.184010 7.573733 2.370154 0.000000 9.075187 4.079557 2.345742 4.052874 4.558374 5.936784 6.608170 6.877856 7.992885 8.218711 8.734767 3.588958 1.336552 0.000000 10.092501 2.716807 3.692170 5.007509 5.897523 7.239125 7.771789 8.257394 9.162281 9.574957 10.003524 4.800581 2.430454 1.449065 0.000000 11.385959 1.758501 4.784843 6.304459 6.996630 8.375417 9.004343 9.299404 10.393925 10.649897 11.170272 5.998472 3.650533 2.439102 1.335603 0.000000 2.840857 9.905624 4.147833 2.264938 2.743212 2.163990 1.077665 3.409742 2.148944 3.873998 3.411618 2.773336 4.921486 6.235532 7.265492 8.550357 0.000000 5.609316 10.770660 4.511326 4.828605 2.593942 2.155233 3.404805 1.084135 3.840698 2.149366 3.404014 3.946138 5.892945 6.702855 8.131770 9.063099 4.305851 0.000000 6.047703 8.526578 2.259736 3.154432 1.013313 2.066121 3.347918 2.512434 4.461679 3.898056 4.718037 2.011203 3.644168 4.450317 5.871843 6.837556 3.738896 2.263437 0.000000 4.872761 13.074971 6.700353 6.366629 4.536158 3.398434 3.879911 2.141306 3.368618 1.083454 2.146946 5.820623 8.039677 8.996069 10.388526 11.404279 4.957452 2.468918 4.571938 0.000000 2.869824 13.785373 7.475055 6.347859 5.300118 3.893221 3.419260 3.407356 2.155477 2.164226 1.081844 6.271607 8.641521 9.812623 11.071948 12.246739 4.298683 4.303367 5.780782 2.489819 0.000000 7.401296 5.305253 2.096849 2.345172 3.845228 4.986753 5.237648 6.217703 6.610549 7.404290 7.596790 2.521763 1.081887 2.148220 2.735288 4.065040 4.605556 6.389355 4.230344 8.342133 8.631856 0.000000 11.823703 2.395592 4.992530 6.795430 7.146345 8.551835 9.325529 9.341328 10.701555 10.718752 11.363255 6.307464 4.077982 2.749925 2.147389 1.082131 8.984834 8.982049 6.834256 11.393373 12.445050 4.708436 0.000000 9.874088 2.868814 4.037472 4.851886 6.146578 7.402041 7.743445 8.541450 9.119326 9.798797 10.080171 4.914386 2.658395 2.178544 1.086234 2.100931 7.104941 8.548795 6.293566 10.682550 11.125534 2.509518 3.095705 0.000000 9.496721 4.447944 2.561437 4.651267 4.627615 6.036389 6.903786 6.787934 8.256412 8.166766 8.844105 3.931000 2.098309 1.085784 2.190342 2.691820 6.691007 6.444626 4.280474 8.842668 9.925458 3.093664 2.553829 3.130856 0.000000 C11H9Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1833,-2.042,-.0005;7.4374,-.5738,.0004;1.1763,.7309,-.0005;-.1848,-1.1083,.0011;-1.0162,1.0462,-.0008;-2.4134,.8663,-.0003;-3.0264,-.3922,-.0006;-3.2021,2.0264,.0005;-4.4159,-.4485,-.0001;-4.587,1.9283,.0009;-5.2189,.6841,.0006;-.0463,.1,.0002;2.3191,-.0505,.0005;3.5148,.5468,-.0008;4.7435,-.2212,.0003;5.9466,.3589,-.0009;-2.4418,-1.2975,-.0012;-2.7234,2.9991,.0007;-.6897,2.0055,-.0012;-5.1866,2.8308,.0014;-6.2977,.6027,.001;2.1604,-1.1207,.0023;6.12,1.427,-.0026;4.6632,-1.3045,.0021;3.5743,1.631,-.0026; 1.4442542 0.0992367 0.0928564 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 422 RedAO= T EigKep= 2.17D-06 NBF= 422 NBsUse= 421 1.00D-06 EigRej= 6.27D-07 NBFU= 421 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1550.43437930728 -1550.43437931 1 1.545635617718e+03 -5.880771907446e+03 1.672312817552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324228946 LenY= 11324036661 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. PT119.600S 2023-05-18T12:39:16.000 -101.55970 -101.55885 -19.19686 -19.12748 -14.37308 -10.35103 -10.24577 -10.24316 -10.24219 -10.22878 -10.19278 -10.18969 -10.18889 -10.18604 -10.18558 -10.18534 -9.47431 -9.47313 -7.23874 -7.23741 -7.22926 -7.22887 -7.22828 -7.22775 -1.14027 -1.05147 -0.97214 -0.89758 -0.87694 -0.84497 -0.81734 -0.77395 -0.75216 -0.73689 -0.67478 -0.63253 -0.61401 -0.58606 -0.58098 -0.56448 -0.53973 -0.51377 -0.49738 -0.48985 -0.48869 -0.46897 -0.45900 -0.45118 -0.43718 -0.42881 -0.41997 -0.39363 -0.39248 -0.38674 -0.37630 -0.37393 -0.37172 -0.35921 -0.32411 -0.32196 -0.32065 -0.31401 -0.31280 -0.26410 -0.24587 -0.22501 -0.04780 -0.02922 -0.02494 0.00352 0.00529 0.01082 0.01587 0.02125 0.02453 0.02606 0.03245 0.03548 0.04400 0.04676 0.04988 0.05422 0.05608 0.06292 0.07036 0.07232 0.07599 0.08302 0.08841 0.09322 0.09391 0.09901 0.10567 0.11203 0.11616 0.11706 0.12085 0.12145 0.13029 0.13051 0.13334 0.13611 0.14063 0.14950 0.15107 0.15128 0.16457 0.16715 0.17326 0.17416 0.17608 0.18436 0.18674 0.19210 0.19399 0.19536 0.20195 0.20707 0.20919 0.21147 0.21279 0.21714 0.21878 0.22632 0.23115 0.23298 0.23972 0.24169 0.24709 0.25622 0.26213 0.26670 0.27055 0.27069 0.27681 0.28451 0.28922 0.29192 0.29587 0.30147 0.30517 0.31008 0.31510 0.33007 0.34217 0.34578 0.35276 0.35447 0.36976 0.37542 0.39506 0.40000 0.40229 0.41758 0.43347 0.44178 0.45338 0.45684 0.45741 0.46518 0.46772 0.47477 0.48657 0.49502 0.50575 0.51337 0.52414 0.53015 0.53694 0.53982 0.54243 0.55518 0.56882 0.56921 0.58315 0.58352 0.59043 0.59089 0.60945 0.61396 0.61734 0.63463 0.64496 0.65447 0.65836 0.66699 0.67582 0.67691 0.69299 0.69661 0.70291 0.71376 0.71917 0.72951 0.73828 0.74911 0.76334 0.77502 0.79548 0.79690 0.80612 0.81411 0.82534 0.83201 0.83732 0.83816 0.84431 0.85562 0.85937 0.86009 0.86722 0.87153 0.88334 0.88981 0.90414 0.90597 0.91871 0.93232 0.93802 0.95445 0.96126 0.97908 0.98910 0.99398 1.00894 1.01011 1.02461 1.02682 1.03726 1.05565 1.05669 1.06063 1.07818 1.08806 1.09151 1.09378 1.10719 1.11617 1.13954 1.14631 1.15539 1.17326 1.19578 1.21251 1.22976 1.23236 1.23997 1.27060 1.29528 1.32526 1.33497 1.34999 1.41386 1.41547 1.45961 1.47690 1.49396 1.50456 1.52289 1.53144 1.54522 1.54973 1.56019 1.56866 1.57795 1.58646 1.59891 1.61167 1.62840 1.65814 1.66295 1.67105 1.68506 1.70605 1.72816 1.73662 1.74791 1.75605 1.75940 1.77351 1.80123 1.82422 1.86666 1.87837 1.88271 1.89321 1.90568 1.91529 1.91619 1.95284 1.95618 1.96691 1.98408 2.00329 2.00640 2.01174 2.01915 2.03482 2.04030 2.06960 2.12952 2.14591 2.15169 2.18156 2.18247 2.19740 2.21833 2.25456 2.25615 2.26462 2.27149 2.27543 2.29174 2.31052 2.35119 2.35846 2.39391 2.40587 2.42185 2.44315 2.44965 2.47682 2.52264 2.53631 2.55767 2.60918 2.62427 2.64315 2.65927 2.67376 2.67471 2.68206 2.69129 2.71182 2.71365 2.72638 2.73034 2.75519 2.75932 2.76944 2.78150 2.78636 2.80641 2.81671 2.83909 2.85290 2.87806 2.88283 2.88571 2.90129 2.91488 2.91838 2.92294 3.00511 3.04444 3.04895 3.06652 3.08753 3.13324 3.16840 3.17524 3.21276 3.21608 3.26717 3.29792 3.33296 3.34745 3.35694 3.36809 3.42969 3.51545 3.53042 3.55576 3.57207 3.61830 3.65014 3.76660 3.83298 3.87645 3.87752 3.91054 3.97021 4.02073 4.12324 4.12932 4.16509 4.18318 4.41427 4.80573 4.83764 4.95698 5.01611 5.04594 5.24596 5.43355 5.74725 5.89608 9.75651 9.77385 23.56468 23.64122 23.77452 23.83894 23.90649 23.95111 24.05655 24.07760 24.17269 24.19053 24.22556 25.80907 25.82357 25.92480 26.12816 26.41580 26.57567 35.63093 49.89597 50.00801 215.74252 215.76502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H 0.335058 0.299281 -0.050223 -0.422710 -0.396527 -0.145999 -0.255483 -0.605656 0.908001 -0.274833 -0.568963 0.429419 -0.228438 -0.310229 0.048796 -0.655707 0.192964 0.167110 0.376724 0.178489 0.184750 0.197896 0.227472 0.189529 0.179278 -0.00000 -1.3052 6.9046 -0.0020 7.0269 -126.9587 -97.5227 -112.5841 -9.3323 -0.0114 -0.0064 -14.6035 14.8325 -0.2289 -9.3323 -0.0114 -0.0064 -195.7668 32.3529 -0.0006 7.8877 106.1863 -0.0127 6.2030 -5.7018 -0.0079 -0.0719 -13949.8400 -884.3830 -128.4733 -64.3602 -0.5886 -46.0004 -0.0153 0.0381 -0.0138 -2112.2851 -2253.9109 -199.0769 -0.2098 -0.0601 18.9800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-05-18T00:00:00.000 0 Wavefunction barban CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1550.4343793 RMSD=3.981e-09 Dipole=0.3908293,-2.7368048,-0.010965 Quadrupole=-11.4365806,11.606583,-0.1700024,-5.9270055,-0.0161409,0.0471934 PG=C01 [X(C11H9Cl2N1O2)] 0 5.2865912426 1.7612190503 0.0073824217 0 -7.3873899066 0.8621703778 0.0019509022 0 -1.1912806414 -0.7228221462 -0.0034513595 0 0.2510685809 1.0532561837 0.0051857415 0 0.9847507024 -1.1364012876 -0.0047866737 0 2.3886695926 -1.0195438496 -0.0035033798 0 3.0575847251 0.2100790052 0.0009340292 0 3.1243408291 -2.213927964 -0.0070981767 0 4.448264955 0.2038789986 0.0017183762 0 4.5122961722 -2.1782272923 -0.0062197201 0 5.1995336662 -0.9636659699 -0.0017577211 0 0.0583814931 -0.1475371955 -0.0003358183 0 -2.2978316709 0.1091539342 0.0003917354 0 -3.5191442464 -0.4337593881 -0.0031608954 0 -4.712150624 0.3887430951 0.0006901471 0 -5.9400798126 -0.136627113 -0.0027218123 0 2.5143146029 1.1407839146 0.003687043 0 2.6023936498 -3.1641423115 -0.0105501659 0 0.6154781791 -2.080024946 -0.0088205524 0 5.0706438568 -3.1067273382 -0.0090231739 0 6.280879369 -0.9308450701 -0.0010227282 0 -2.0911410013 1.1710975878 0.00622768 0 -6.1613461421 -1.1958796157 -0.0085168442 0 -4.5831205048 1.4672705629 0.0065659481 0 -3.6274222507 -1.5141144108 -0.009064573 Gaussian 16 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C11H9Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2866,1.7612,.0074;-7.3874,.8622,.002;-1.1913,-.7228,-.0035;.2511,1.0533,.0052;.9848,-1.1364,-.0048;2.3887,-1.0195,-.0035;3.0576,.2101,.0009;3.1243,-2.2139,-.0071;4.4483,.2039,.0017;4.5123,-2.1782,-.0062;5.1995,-.9637,-.0018;.0584,-.1475,-.0003;-2.2978,.1092,.0004;-3.5191,-.4338,-.0032;-4.7122,.3887,.0007;-5.9401,-.1366,-.0027;2.5143,1.1408,.0037;2.6024,-3.1641,-.0106;.6155,-2.08,-.0088;5.0706,-3.1067,-.009;6.2809,-.9308,-.001;-2.0911,1.1711,.0062;-6.1613,-1.1959,-.0085;-4.5831,1.4673,.0066;-3.6274,-1.5141,-.0091; oldchk=/home/apulgar/almacen/pesticidas/23_herbicides/barban/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum barban CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 438 A 422 A 422 682 438 66 66 1112.3980675246 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0207207108 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 12.705830 0.000000 6.937824 6.395624 0.000000 5.085047 7.640849 2.287990 0.000000 5.186732 8.607385 2.214986 2.309326 0.000000 4.016306 9.955512 3.592226 2.977568 1.408774 0.000000 2.715612 10.465310 4.350078 2.930443 2.471777 1.399800 0.000000 4.525188 10.952577 4.565961 4.350901 2.395603 1.402775 2.424939 0.000000 1.768652 11.853948 5.715179 4.282279 3.713802 2.395563 1.390694 2.756564 0.000000 4.014842 12.281963 5.886340 5.347960 3.678176 2.419162 2.796470 1.388415 2.382980 0.000000 2.726291 12.718661 6.395351 5.343719 4.218322 2.811420 2.442464 2.422728 1.388372 1.395519 0.000000 5.565751 7.513922 1.375725 1.216168 1.355003 2.488101 3.020449 3.697313 4.403927 4.895007 5.205527 0.000000 7.762270 5.144963 1.384433 2.718133 3.510952 4.820505 5.356367 5.898874 6.746762 7.184010 7.573733 2.370154 0.000000 9.075187 4.079557 2.345742 4.052874 4.558374 5.936784 6.608170 6.877856 7.992885 8.218711 8.734767 3.588958 1.336552 0.000000 10.092501 2.716807 3.692170 5.007509 5.897523 7.239125 7.771789 8.257394 9.162281 9.574957 10.003524 4.800581 2.430454 1.449065 0.000000 11.385959 1.758501 4.784843 6.304459 6.996630 8.375417 9.004343 9.299404 10.393925 10.649897 11.170272 5.998472 3.650533 2.439102 1.335603 0.000000 2.840857 9.905624 4.147833 2.264938 2.743212 2.163990 1.077665 3.409742 2.148944 3.873998 3.411618 2.773336 4.921486 6.235532 7.265492 8.550357 0.000000 5.609316 10.770660 4.511326 4.828605 2.593942 2.155233 3.404805 1.084135 3.840698 2.149366 3.404014 3.946138 5.892945 6.702855 8.131770 9.063099 4.305851 0.000000 6.047703 8.526578 2.259736 3.154432 1.013313 2.066121 3.347918 2.512434 4.461679 3.898056 4.718037 2.011203 3.644168 4.450317 5.871843 6.837556 3.738896 2.263437 0.000000 4.872761 13.074971 6.700353 6.366629 4.536158 3.398434 3.879911 2.141306 3.368618 1.083454 2.146946 5.820623 8.039677 8.996069 10.388526 11.404279 4.957452 2.468918 4.571938 0.000000 2.869824 13.785373 7.475055 6.347859 5.300118 3.893221 3.419260 3.407356 2.155477 2.164226 1.081844 6.271607 8.641521 9.812623 11.071948 12.246739 4.298683 4.303367 5.780782 2.489819 0.000000 7.401296 5.305253 2.096849 2.345172 3.845228 4.986753 5.237648 6.217703 6.610549 7.404290 7.596790 2.521763 1.081887 2.148220 2.735288 4.065040 4.605556 6.389355 4.230344 8.342133 8.631856 0.000000 11.823703 2.395592 4.992530 6.795430 7.146345 8.551835 9.325529 9.341328 10.701555 10.718752 11.363255 6.307464 4.077982 2.749925 2.147389 1.082131 8.984834 8.982049 6.834256 11.393373 12.445050 4.708436 0.000000 9.874088 2.868814 4.037472 4.851886 6.146578 7.402041 7.743445 8.541450 9.119326 9.798797 10.080171 4.914386 2.658395 2.178544 1.086234 2.100931 7.104941 8.548795 6.293566 10.682550 11.125534 2.509518 3.095705 0.000000 9.496721 4.447944 2.561437 4.651267 4.627615 6.036389 6.903786 6.787934 8.256412 8.166766 8.844105 3.931000 2.098309 1.085784 2.190342 2.691820 6.691007 6.444626 4.280474 8.842668 9.925458 3.093664 2.553829 3.130856 0.000000 C11H9Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1833,-2.042,-.0005;7.4374,-.5738,.0004;1.1763,.7309,-.0005;-.1848,-1.1083,.0011;-1.0162,1.0462,-.0008;-2.4134,.8663,-.0003;-3.0264,-.3922,-.0006;-3.2021,2.0264,.0005;-4.4159,-.4485,-.0001;-4.587,1.9283,.0009;-5.2189,.6841,.0006;-.0463,.1,.0002;2.3191,-.0505,.0005;3.5148,.5468,-.0008;4.7435,-.2212,.0003;5.9466,.3589,-.0009;-2.4418,-1.2975,-.0012;-2.7234,2.9991,.0007;-.6897,2.0055,-.0012;-5.1866,2.8308,.0014;-6.2977,.6027,.001;2.1604,-1.1207,.0023;6.12,1.427,-.0026;4.6632,-1.3045,.0021;3.5743,1.631,-.0026; 1.4442542 0.0992367 0.0928564 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 422 RedAO= T EigKep= 2.17D-06 NBF= 422 NBsUse= 421 1.00D-06 EigRej= 6.27D-07 NBFU= 421 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= 408 408 408 408 408 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1550.43437930728 -1550.43437931 1 1.545635617718e+03 -5.880771907446e+03 1.672312817552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324228946 LenY= 11324036661 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 4.4418 279.13 1.2733 0.000 65 67 -0.12306 66 67 0.67541 66 69 0.13545 -1550.27114557 2 Singlet-A 4.7552 260.73 0.0267 0.000 64 67 -0.21891 64 69 -0.18673 65 67 -0.15700 65 68 -0.28513 66 68 0.54064 3 Singlet-A 4.9554 250.20 0.0333 0.000 65 67 0.56362 66 68 0.20721 66 69 0.36504 4 Singlet-A 5.1373 241.34 0.0061 0.000 64 67 0.28102 64 69 0.15178 65 68 0.42884 66 68 0.38764 66 69 -0.22653 5 Singlet-A 5.2744 235.07 0.1752 0.000 64 68 0.11672 65 67 -0.35443 65 68 0.18135 66 67 -0.16953 66 69 0.52122 6 Singlet-A 5.5344 224.02 0.1433 0.000 64 67 -0.33740 64 68 -0.17279 65 68 0.11755 65 69 0.56983 7 Singlet-A 5.5393 223.83 0.0001 0.000 65 72 0.10734 66 70 0.37724 66 72 0.44327 66 73 -0.32717 66 74 -0.11961 8 Singlet-A 5.6043 221.23 0.0014 0.000 65 70 -0.10350 65 72 -0.10150 66 70 0.49061 66 71 0.12112 66 72 -0.43450 9 Singlet-A 5.6049 221.20 0.1095 0.000 64 67 0.49428 64 68 -0.10662 64 69 -0.15515 65 68 -0.31038 65 69 0.33008 10 Singlet-A 5.7040 217.36 0.0001 0.000 65 71 -0.39863 66 70 -0.10875 66 71 0.55769 PT4480.400S 2023-05-18T12:48:38.000 -101.55970 -101.55885 -19.19686 -19.12748 -14.37308 -10.35103 -10.24577 -10.24316 -10.24219 -10.22878 -10.19278 -10.18969 -10.18889 -10.18604 -10.18558 -10.18534 -9.47431 -9.47313 -7.23874 -7.23741 -7.22926 -7.22887 -7.22828 -7.22775 -1.14027 -1.05147 -0.97214 -0.89758 -0.87694 -0.84497 -0.81734 -0.77395 -0.75216 -0.73689 -0.67478 -0.63253 -0.61401 -0.58606 -0.58098 -0.56448 -0.53973 -0.51377 -0.49738 -0.48985 -0.48869 -0.46897 -0.45900 -0.45118 -0.43718 -0.42881 -0.41997 -0.39363 -0.39248 -0.38674 -0.37630 -0.37393 -0.37172 -0.35921 -0.32411 -0.32196 -0.32065 -0.31401 -0.31280 -0.26410 -0.24587 -0.22501 -0.04780 -0.02922 -0.02494 0.00352 0.00529 0.01082 0.01587 0.02125 0.02453 0.02606 0.03245 0.03548 0.04400 0.04676 0.04988 0.05422 0.05608 0.06292 0.07036 0.07232 0.07599 0.08302 0.08841 0.09322 0.09391 0.09901 0.10567 0.11203 0.11616 0.11706 0.12085 0.12145 0.13029 0.13051 0.13334 0.13611 0.14063 0.14950 0.15107 0.15128 0.16457 0.16715 0.17326 0.17416 0.17608 0.18436 0.18674 0.19210 0.19399 0.19536 0.20195 0.20707 0.20919 0.21147 0.21279 0.21714 0.21878 0.22632 0.23115 0.23298 0.23972 0.24169 0.24709 0.25622 0.26213 0.26670 0.27055 0.27069 0.27681 0.28451 0.28922 0.29192 0.29587 0.30147 0.30517 0.31008 0.31510 0.33007 0.34217 0.34578 0.35276 0.35447 0.36976 0.37542 0.39506 0.40000 0.40229 0.41758 0.43347 0.44178 0.45338 0.45684 0.45741 0.46518 0.46772 0.47477 0.48657 0.49502 0.50575 0.51337 0.52414 0.53015 0.53694 0.53982 0.54243 0.55518 0.56882 0.56921 0.58315 0.58352 0.59043 0.59089 0.60945 0.61396 0.61734 0.63463 0.64496 0.65447 0.65836 0.66699 0.67582 0.67691 0.69299 0.69661 0.70291 0.71376 0.71917 0.72951 0.73828 0.74911 0.76334 0.77502 0.79548 0.79690 0.80612 0.81411 0.82534 0.83201 0.83732 0.83816 0.84431 0.85562 0.85937 0.86009 0.86722 0.87153 0.88334 0.88981 0.90414 0.90597 0.91871 0.93232 0.93802 0.95445 0.96126 0.97908 0.98910 0.99398 1.00894 1.01011 1.02461 1.02682 1.03726 1.05565 1.05669 1.06063 1.07818 1.08806 1.09151 1.09378 1.10719 1.11617 1.13954 1.14631 1.15539 1.17326 1.19578 1.21251 1.22976 1.23236 1.23997 1.27060 1.29528 1.32526 1.33497 1.34999 1.41386 1.41547 1.45961 1.47690 1.49396 1.50456 1.52289 1.53144 1.54522 1.54973 1.56019 1.56866 1.57795 1.58646 1.59891 1.61167 1.62840 1.65814 1.66295 1.67105 1.68506 1.70605 1.72816 1.73662 1.74791 1.75605 1.75940 1.77351 1.80123 1.82422 1.86666 1.87837 1.88271 1.89321 1.90568 1.91529 1.91619 1.95284 1.95618 1.96691 1.98408 2.00329 2.00640 2.01174 2.01915 2.03482 2.04030 2.06960 2.12952 2.14591 2.15169 2.18156 2.18247 2.19740 2.21833 2.25456 2.25615 2.26462 2.27149 2.27543 2.29174 2.31052 2.35119 2.35846 2.39391 2.40587 2.42185 2.44315 2.44965 2.47682 2.52264 2.53631 2.55767 2.60918 2.62427 2.64315 2.65927 2.67376 2.67471 2.68206 2.69129 2.71182 2.71365 2.72638 2.73034 2.75519 2.75932 2.76944 2.78150 2.78636 2.80641 2.81671 2.83909 2.85290 2.87806 2.88283 2.88571 2.90129 2.91488 2.91838 2.92294 3.00511 3.04444 3.04895 3.06652 3.08753 3.13324 3.16840 3.17524 3.21276 3.21608 3.26717 3.29792 3.33296 3.34745 3.35694 3.36809 3.42969 3.51545 3.53042 3.55576 3.57207 3.61830 3.65014 3.76660 3.83298 3.87645 3.87752 3.91054 3.97021 4.02073 4.12324 4.12932 4.16509 4.18318 4.41427 4.80573 4.83764 4.95698 5.01611 5.04594 5.24596 5.43355 5.74725 5.89608 9.75651 9.77385 23.56468 23.64122 23.77452 23.83894 23.90649 23.95111 24.05655 24.07760 24.17269 24.19053 24.22556 25.80907 25.82357 25.92480 26.12816 26.41580 26.57567 35.63093 49.89597 50.00801 215.74252 215.76502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H 0.335058 0.299281 -0.050223 -0.422710 -0.396527 -0.145999 -0.255483 -0.605656 0.908001 -0.274833 -0.568963 0.429419 -0.228438 -0.310229 0.048796 -0.655707 0.192964 0.167110 0.376724 0.178489 0.184750 0.197896 0.227472 0.189529 0.179278 -0.00000 -1.3052 6.9046 -0.0020 7.0269 -126.9587 -97.5227 -112.5841 -9.3323 -0.0114 -0.0064 -14.6035 14.8325 -0.2289 -9.3323 -0.0114 -0.0064 -195.7668 32.3529 -0.0006 7.8877 106.1863 -0.0127 6.2030 -5.7018 -0.0079 -0.0719 -13949.8400 -884.3830 -128.4733 -64.3602 -0.5886 -46.0004 -0.0153 0.0381 -0.0138 -2112.2851 -2253.9109 -199.0769 -0.2098 -0.0601 18.9800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-05-18T00:00:00.000 0 Electronic spectrum barban CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1550.4343793 RMSD=3.990e-09 PG=C01 [X(C11H9Cl2N1O2)] 0 5.2865912426 1.7612190503 0.0073824217 0 -7.3873899066 0.8621703778 0.0019509022 0 -1.1912806414 -0.7228221462 -0.0034513595 0 0.2510685809 1.0532561837 0.0051857415 0 0.9847507024 -1.1364012876 -0.0047866737 0 2.3886695926 -1.0195438496 -0.0035033798 0 3.0575847251 0.2100790052 0.0009340292 0 3.1243408291 -2.213927964 -0.0070981767 0 4.448264955 0.2038789986 0.0017183762 0 4.5122961722 -2.1782272923 -0.0062197201 0 5.1995336662 -0.9636659699 -0.0017577211 0 0.0583814931 -0.1475371955 -0.0003358183 0 -2.2978316709 0.1091539342 0.0003917354 0 -3.5191442464 -0.4337593881 -0.0031608954 0 -4.712150624 0.3887430951 0.0006901471 0 -5.9400798126 -0.136627113 -0.0027218123 0 2.5143146029 1.1407839146 0.003687043 0 2.6023936498 -3.1641423115 -0.0105501659 0 0.6154781791 -2.080024946 -0.0088205524 0 5.0706438568 -3.1067273382 -0.0090231739 0 6.280879369 -0.9308450701 -0.0010227282 0 -2.0911410013 1.1710975878 0.00622768 0 -6.1613461421 -1.1958796157 -0.0085168442 0 -4.5831205048 1.4672705629 0.0065659481 0 -3.6274222507 -1.5141144108 -0.009064573 Gaussian 16 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C11H9Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2866,1.7612,.0074;-7.3874,.8622,.002;-1.1913,-.7228,-.0035;.2511,1.0533,.0052;.9848,-1.1364,-.0048;2.3887,-1.0195,-.0035;3.0576,.2101,.0009;3.1243,-2.2139,-.0071;4.4483,.2039,.0017;4.5123,-2.1782,-.0062;5.1995,-.9637,-.0018;.0584,-.1475,-.0003;-2.2978,.1092,.0004;-3.5191,-.4338,-.0032;-4.7122,.3887,.0007;-5.9401,-.1366,-.0027;2.5143,1.1408,.0037;2.6024,-3.1641,-.0106;.6155,-2.08,-.0088;5.0706,-3.1067,-.009;6.2809,-.9308,-.001;-2.0911,1.1711,.0062;-6.1613,-1.1959,-.0085;-4.5831,1.4673,.0066;-3.6274,-1.5141,-.0091; oldchk=/home/apulgar/almacen/pesticidas/23_herbicides/barban/gaussian/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point barban CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 817 A 721 A 721 1061 817 66 66 1112.3980675246 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0207207108 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 12.705830 0.000000 6.937824 6.395624 0.000000 5.085047 7.640849 2.287990 0.000000 5.186732 8.607385 2.214986 2.309326 0.000000 4.016306 9.955512 3.592226 2.977568 1.408774 0.000000 2.715612 10.465310 4.350078 2.930443 2.471777 1.399800 0.000000 4.525188 10.952577 4.565961 4.350901 2.395603 1.402775 2.424939 0.000000 1.768652 11.853948 5.715179 4.282279 3.713802 2.395563 1.390694 2.756564 0.000000 4.014842 12.281963 5.886340 5.347960 3.678176 2.419162 2.796470 1.388415 2.382980 0.000000 2.726291 12.718661 6.395351 5.343719 4.218322 2.811420 2.442464 2.422728 1.388372 1.395519 0.000000 5.565751 7.513922 1.375725 1.216168 1.355003 2.488101 3.020449 3.697313 4.403927 4.895007 5.205527 0.000000 7.762270 5.144963 1.384433 2.718133 3.510952 4.820505 5.356367 5.898874 6.746762 7.184010 7.573733 2.370154 0.000000 9.075187 4.079557 2.345742 4.052874 4.558374 5.936784 6.608170 6.877856 7.992885 8.218711 8.734767 3.588958 1.336552 0.000000 10.092501 2.716807 3.692170 5.007509 5.897523 7.239125 7.771789 8.257394 9.162281 9.574957 10.003524 4.800581 2.430454 1.449065 0.000000 11.385959 1.758501 4.784843 6.304459 6.996630 8.375417 9.004343 9.299404 10.393925 10.649897 11.170272 5.998472 3.650533 2.439102 1.335603 0.000000 2.840857 9.905624 4.147833 2.264938 2.743212 2.163990 1.077665 3.409742 2.148944 3.873998 3.411618 2.773336 4.921486 6.235532 7.265492 8.550357 0.000000 5.609316 10.770660 4.511326 4.828605 2.593942 2.155233 3.404805 1.084135 3.840698 2.149366 3.404014 3.946138 5.892945 6.702855 8.131770 9.063099 4.305851 0.000000 6.047703 8.526578 2.259736 3.154432 1.013313 2.066121 3.347918 2.512434 4.461679 3.898056 4.718037 2.011203 3.644168 4.450317 5.871843 6.837556 3.738896 2.263437 0.000000 4.872761 13.074971 6.700353 6.366629 4.536158 3.398434 3.879911 2.141306 3.368618 1.083454 2.146946 5.820623 8.039677 8.996069 10.388526 11.404279 4.957452 2.468918 4.571938 0.000000 2.869824 13.785373 7.475055 6.347859 5.300118 3.893221 3.419260 3.407356 2.155477 2.164226 1.081844 6.271607 8.641521 9.812623 11.071948 12.246739 4.298683 4.303367 5.780782 2.489819 0.000000 7.401296 5.305253 2.096849 2.345172 3.845228 4.986753 5.237648 6.217703 6.610549 7.404290 7.596790 2.521763 1.081887 2.148220 2.735288 4.065040 4.605556 6.389355 4.230344 8.342133 8.631856 0.000000 11.823703 2.395592 4.992530 6.795430 7.146345 8.551835 9.325529 9.341328 10.701555 10.718752 11.363255 6.307464 4.077982 2.749925 2.147389 1.082131 8.984834 8.982049 6.834256 11.393373 12.445050 4.708436 0.000000 9.874088 2.868814 4.037472 4.851886 6.146578 7.402041 7.743445 8.541450 9.119326 9.798797 10.080171 4.914386 2.658395 2.178544 1.086234 2.100931 7.104941 8.548795 6.293566 10.682550 11.125534 2.509518 3.095705 0.000000 9.496721 4.447944 2.561437 4.651267 4.627615 6.036389 6.903786 6.787934 8.256412 8.166766 8.844105 3.931000 2.098309 1.085784 2.190342 2.691820 6.691007 6.444626 4.280474 8.842668 9.925458 3.093664 2.553829 3.130856 0.000000 C11H9Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;1;2;5;3;4;17;18;19;20;21;22;23;24;25/rA:25nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1833,-2.042,-.0005;7.4374,-.5738,.0004;1.1763,.7309,-.0005;-.1848,-1.1083,.0011;-1.0162,1.0462,-.0008;-2.4134,.8663,-.0003;-3.0264,-.3922,-.0006;-3.2021,2.0264,.0005;-4.4159,-.4485,-.0001;-4.587,1.9283,.0009;-5.2189,.6841,.0006;-.0463,.1,.0002;2.3191,-.0505,.0005;3.5148,.5468,-.0008;4.7435,-.2212,.0003;5.9466,.3589,-.0009;-2.4418,-1.2975,-.0012;-2.7234,2.9991,.0007;-.6897,2.0055,-.0012;-5.1866,2.8308,.0014;-6.2977,.6027,.001;2.1604,-1.1207,.0023;6.12,1.427,-.0026;4.6632,-1.3045,.0021;3.5743,1.631,-.0026; 1.4442542 0.0992367 0.0928564 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 721 RedAO= T EigKep= 1.31D-06 NBF= 721 NBsUse= 720 1.00D-06 EigRej= 4.41D-07 NBFU= 720 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= 760 760 760 760 760 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1550.43742041192 -1550.48955135737 -0.052130945447 -1550.48951287428 0.000038483089 -1550.48988973381 -0.000376859528 -1550.48992740942 -0.000037675612 -1550.48993053083 -0.000003121410 -1550.48993076257 -0.000000231746 -1550.48993077139 -0.000000008812 -1550.48993077479 -0.000000003403 -1550.48993077496 -0.000000000174 -1550.48993077495 0.000000000008 -1550.48993077492 0.000000000034 -1550.48993077 12 1.545387253793e+03 -5.880874086524e+03 1.672607809087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323271994 LenY= 11322603688 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. PT3763S 2023-05-18T12:56:30.000 -101.55770 -101.55710 -19.19612 -19.12531 -14.37115 -10.34703 -10.24376 -10.24104 -10.24027 -10.22685 -10.19119 -10.18775 -10.18735 -10.18425 -10.18400 -10.18358 -9.47244 -9.47126 -7.23616 -7.23485 -7.22777 -7.22739 -7.22679 -7.22628 -1.13611 -1.04730 -0.96929 -0.89454 -0.87376 -0.84242 -0.81509 -0.77158 -0.75005 -0.73463 -0.67225 -0.63029 -0.61183 -0.58397 -0.57956 -0.56252 -0.53769 -0.51194 -0.49629 -0.48797 -0.48649 -0.46680 -0.45707 -0.44930 -0.43526 -0.42686 -0.41958 -0.39191 -0.39180 -0.38505 -0.37490 -0.37339 -0.36993 -0.35845 -0.32325 -0.32143 -0.31975 -0.31234 -0.31225 -0.26347 -0.24525 -0.22446 -0.04797 -0.03004 -0.02524 0.00213 0.00315 0.00970 0.01375 0.01952 0.02271 0.02521 0.03036 0.03603 0.04340 0.04464 0.04808 0.05219 0.05534 0.06112 0.06834 0.07162 0.07453 0.08167 0.08695 0.09099 0.09290 0.09644 0.10338 0.10900 0.11340 0.11468 0.11918 0.11981 0.12842 0.12906 0.13021 0.13327 0.13804 0.14578 0.14828 0.14840 0.15940 0.16311 0.16928 0.16981 0.17169 0.17740 0.18180 0.18518 0.18784 0.18883 0.19172 0.19942 0.20044 0.20300 0.20368 0.21075 0.21189 0.21832 0.21895 0.22450 0.23145 0.23214 0.23993 0.24354 0.25153 0.25522 0.25858 0.26172 0.26579 0.26863 0.27209 0.27559 0.27904 0.28212 0.28422 0.28650 0.29374 0.29510 0.30080 0.31315 0.31535 0.31708 0.32193 0.32470 0.33006 0.33325 0.33711 0.35040 0.35567 0.36390 0.36846 0.36894 0.37185 0.37519 0.38000 0.39196 0.39328 0.39335 0.40215 0.41750 0.41798 0.41968 0.42483 0.42740 0.42872 0.43060 0.43167 0.44511 0.45104 0.45540 0.45763 0.46400 0.46880 0.47132 0.47801 0.48523 0.49092 0.49277 0.49443 0.50033 0.51708 0.52109 0.53021 0.53078 0.54256 0.54715 0.55022 0.55696 0.56137 0.56471 0.56988 0.57711 0.57824 0.57847 0.58144 0.58828 0.59456 0.59620 0.59868 0.59946 0.60852 0.61217 0.61265 0.62163 0.63097 0.63587 0.64257 0.64358 0.65054 0.65590 0.65864 0.66811 0.67667 0.67886 0.69116 0.69157 0.70552 0.70601 0.71592 0.71672 0.72088 0.72809 0.73682 0.74786 0.75378 0.75757 0.76497 0.76630 0.77274 0.77286 0.78888 0.79822 0.80200 0.80637 0.81528 0.83268 0.84186 0.85195 0.86041 0.87014 0.88368 0.89338 0.89854 0.91945 0.92050 0.93354 0.94398 0.95926 0.95975 0.96703 0.97810 0.97829 0.98938 0.99626 1.02711 1.02975 1.04772 1.05019 1.05517 1.06532 1.06789 1.07100 1.07106 1.08992 1.09306 1.10116 1.11597 1.12422 1.12636 1.12892 1.13076 1.13803 1.14033 1.14261 1.14727 1.15334 1.15677 1.16041 1.16348 1.16497 1.17546 1.18059 1.18135 1.18395 1.18753 1.18969 1.20863 1.21584 1.22030 1.22052 1.23871 1.24432 1.25134 1.26559 1.27132 1.27241 1.27493 1.28579 1.28606 1.29294 1.29402 1.29876 1.30579 1.31894 1.32160 1.33099 1.33878 1.34156 1.34896 1.35815 1.36234 1.36977 1.37806 1.38513 1.39218 1.39563 1.39833 1.40540 1.42228 1.43405 1.44034 1.45953 1.46253 1.47072 1.47212 1.48121 1.48667 1.49089 1.49488 1.49768 1.51155 1.51468 1.52041 1.54299 1.54898 1.58729 1.58788 1.59417 1.61586 1.63782 1.64016 1.64580 1.65451 1.65577 1.67265 1.68383 1.70844 1.71720 1.73919 1.76971 1.77693 1.80384 1.81837 1.82020 1.83477 1.84927 1.85462 1.87027 1.87908 1.88299 1.91097 1.92664 1.93911 1.97338 1.98497 1.98848 1.99881 2.01035 2.01654 2.02354 2.02877 2.03700 2.06126 2.06639 2.06818 2.08863 2.09140 2.09395 2.10413 2.11627 2.12872 2.13808 2.13957 2.15846 2.16766 2.19441 2.19650 2.21490 2.22217 2.23461 2.24319 2.26144 2.27741 2.28143 2.30654 2.30895 2.33004 2.34746 2.35781 2.37380 2.38577 2.40339 2.41686 2.42982 2.44611 2.45384 2.47140 2.49222 2.51423 2.53607 2.54539 2.56925 2.58578 2.61754 2.61885 2.64341 2.65631 2.67745 2.69835 2.70023 2.72277 2.73072 2.74288 2.75541 2.76644 2.77342 2.78518 2.80086 2.80121 2.80488 2.81307 2.82749 2.83854 2.84159 2.85692 2.85842 2.87366 2.87467 2.88009 2.88541 2.89292 2.89490 2.90939 2.92028 2.92685 2.93242 2.94964 2.96025 2.96356 2.96592 2.99826 3.02821 3.04150 3.05511 3.06730 3.09094 3.09734 3.09794 3.11186 3.12041 3.13431 3.13911 3.17967 3.18827 3.19236 3.20215 3.21038 3.22254 3.24928 3.27231 3.29053 3.29188 3.29416 3.30587 3.31797 3.33911 3.36235 3.36922 3.38096 3.39630 3.39718 3.40118 3.42622 3.44899 3.46417 3.49387 3.52053 3.52069 3.52415 3.54077 3.56196 3.56855 3.57096 3.58418 3.59296 3.59485 3.60050 3.63197 3.64138 3.64251 3.66788 3.67654 3.70516 3.70848 3.74054 3.75630 3.76462 3.77187 3.77962 3.78417 3.81299 3.82935 3.84738 3.87109 3.91562 3.91777 3.91928 3.95418 4.00840 4.02685 4.03613 4.05419 4.06650 4.08118 4.10735 4.11398 4.15148 4.16805 4.17168 4.18553 4.22347 4.23398 4.24623 4.25170 4.26772 4.27770 4.28514 4.29229 4.31376 4.32523 4.32997 4.34440 4.35007 4.35962 4.41856 4.43449 4.44226 4.46006 4.46289 4.48636 4.50679 4.51447 4.52265 4.55697 4.56490 4.57529 4.61113 4.63778 4.64518 4.65639 4.65735 4.70116 4.73595 4.74080 4.76118 4.82435 4.84586 4.90114 4.93939 4.97143 5.01222 5.01275 5.07551 5.11559 5.14548 5.15181 5.15872 5.15990 5.16801 5.19551 5.19711 5.21682 5.24017 5.25125 5.25864 5.28723 5.33060 5.36863 5.37389 5.40591 5.44443 5.50281 5.54101 5.55906 5.59101 5.61943 5.66567 5.70966 5.72195 5.80158 5.81111 5.83382 5.85427 5.91870 5.94772 5.94906 5.97629 6.01593 6.04836 6.10711 6.12623 6.16154 6.32972 6.34837 6.42567 6.61964 6.65424 6.81301 6.94510 7.04796 7.07244 7.10471 7.10953 7.10993 7.12528 7.13293 7.16021 7.16580 7.18393 7.20074 7.21985 7.26014 7.28729 7.29662 7.30800 7.34292 7.34434 7.36685 7.37345 7.38098 7.40243 7.42334 7.42994 7.46873 7.49591 7.54375 7.55489 7.61070 7.61537 7.63358 7.66001 7.70521 7.82338 7.84412 7.85808 7.86212 7.91932 7.93513 7.93983 7.95347 8.00719 8.06597 8.07696 8.13029 8.17028 8.24730 8.26823 8.28005 8.39835 8.40826 8.41883 8.46263 8.50392 8.61979 9.36272 9.99797 10.01482 10.32571 10.61049 10.80782 11.24355 11.40132 14.36333 14.36494 14.45812 14.48326 14.50066 14.66475 14.82046 15.00505 15.11462 15.17803 24.03279 24.06380 24.52246 24.92599 24.98850 25.15707 25.36400 25.40935 25.70752 25.77602 25.78913 25.89213 26.02014 26.44262 27.05932 27.71552 28.13744 36.15932 50.20783 50.48097 216.01212 216.02482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H -0.328403 -0.325672 -0.591544 -0.793010 -0.960100 1.009280 -0.860753 -0.853792 1.633567 0.199435 -1.043779 1.361395 0.240611 -0.084596 0.396663 -0.687546 0.183731 0.159091 0.309389 0.160351 0.170529 0.204574 0.179679 0.169881 0.151020 -0.00000 -1.3114 6.9841 -0.0021 7.1061 -127.3055 -97.3776 -112.0340 -8.9967 -0.0119 -0.0064 -15.0664 14.8614 0.2050 -8.9967 -0.0119 -0.0064 -193.8050 32.0042 -0.0009 8.3699 106.8706 -0.0146 5.9835 -5.5103 -0.0076 -0.0703 -13937.4681 -885.6666 -127.4582 -55.4997 -0.5966 -44.7780 -0.0154 0.0363 -0.0144 -2112.5727 -2244.8755 -198.0392 -0.2088 -0.0605 19.0410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-05-18T00:00:00.000 0 Single Point barban CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1550.4899308 RMSD=2.890e-09 Dipole=0.3918574,-2.7681447,-0.0111248 Quadrupole=-11.7575674,11.6049388,0.1526286,-5.6620788,-0.0149399,0.0460239 PG=C01 [X(C11H9Cl2N1O2)] 0 5.2865912426 1.7612190503 0.0073824217 0 -7.3873899066 0.8621703778 0.0019509022 0 -1.1912806414 -0.7228221462 -0.0034513595 0 0.2510685809 1.0532561837 0.0051857415 0 0.9847507024 -1.1364012876 -0.0047866737 0 2.3886695926 -1.0195438496 -0.0035033798 0 3.0575847251 0.2100790052 0.0009340292 0 3.1243408291 -2.213927964 -0.0070981767 0 4.448264955 0.2038789986 0.0017183762 0 4.5122961722 -2.1782272923 -0.0062197201 0 5.1995336662 -0.9636659699 -0.0017577211 0 0.0583814931 -0.1475371955 -0.0003358183 0 -2.2978316709 0.1091539342 0.0003917354 0 -3.5191442464 -0.4337593881 -0.0031608954 0 -4.712150624 0.3887430951 0.0006901471 0 -5.9400798126 -0.136627113 -0.0027218123 0 2.5143146029 1.1407839146 0.003687043 0 2.6023936498 -3.1641423115 -0.0105501659 0 0.6154781791 -2.080024946 -0.0088205524 0 5.0706438568 -3.1067273382 -0.0090231739 0 6.280879369 -0.9308450701 -0.0010227282 0 -2.0911410013 1.1710975878 0.00622768 0 -6.1613461421 -1.1958796157 -0.0085168442 0 -4.5831205048 1.4672705629 0.0065659481 0 -3.6274222507 -1.5141144108 -0.009064573