Gaussian 16 GINC-HASSIO APULGAR Optimization mecoprop CONF2 gas EM64L-G16RevC.01 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 56 56 382 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C10H11ClO3)] C1[X(C10H11ClO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 203.55819999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1493,-.7013,-.096;1.449,.983,-.2832;3.3545,-1.9768,.0486;2.4079,-.7317,1.6497;2.4967,.1174,-.6102;.1786,.5163,-.2498;-.7832,1.4374,.1844;-.1975,-.7645,-.6293;3.7499,.9634,-.7833;-2.1088,1.0395,.2225;-.3752,2.8169,.6034;-1.5322,-1.1462,-.5835;-2.4824,-.2416,-.1591;2.7178,-.8947,.5077;2.2982,-.4137,-1.5498;3.99,1.496,.1362;3.5969,1.6938,-1.5764;4.5987,.3389,-1.057;.5254,-1.4955,-.9659;-2.8628,1.7394,.5585;.3435,2.7867,1.4229;.0953,3.3636,-.215;-1.2385,3.3915,.9347;-1.8172,-2.1462,-.8784;3.528,-2.5709,.7913; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4133946/Gau-86921.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4133946/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/mecop #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization mecoprop CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 5 6 14 25 14 9 14 15 7 8 10 11 12 19 16 17 18 13 20 21 22 23 13 24 1.7303 1.3978 1.3538 1.3369 0.9668 1.1944 1.5219 1.5241 1.0974 1.4008 1.3878 1.3846 1.4984 1.389 1.0817 1.0894 1.089 1.0887 1.3879 1.0823 1.0904 1.0908 1.0887 1.3789 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 14 2 2 2 9 9 14 2 2 7 6 6 10 6 6 12 5 5 5 16 16 17 7 7 13 7 7 7 21 21 22 8 8 13 1 1 10 3 3 4 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 25 9 14 15 14 15 15 7 8 8 10 11 11 12 19 19 16 17 18 17 18 18 13 20 20 21 22 23 22 23 23 13 24 24 10 12 12 4 5 5 119.7144 108.6039 107.4336 110.3856 111.3704 109.4621 108.6962 109.4414 115.1697 124.4497 120.3718 118.4872 120.3394 121.1725 120.3286 121.8499 117.8214 110.9259 109.8794 110.5897 108.5268 108.7086 108.1367 121.0217 119.321 119.6571 111.3541 111.6566 110.7949 107.0657 107.9729 107.8109 119.4793 119.9088 120.6119 119.6351 120.0534 120.3113 124.2213 110.7723 124.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 6 5 5 25 25 2 2 2 14 14 14 15 15 15 2 2 9 9 15 15 2 2 8 8 2 2 7 7 6 6 11 11 6 6 6 10 10 10 6 6 19 19 7 7 20 20 8 8 24 24 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 5 5 5 6 6 14 14 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 14 15 7 8 4 5 16 17 18 16 17 18 16 17 18 3 4 3 4 3 4 10 11 10 11 12 19 12 19 13 20 13 20 21 22 23 21 22 23 13 24 13 24 1 12 1 12 1 10 1 10 171.0941 -69.6144 52.1688 175.4637 -5.6136 -1.2246 176.442 60.2661 -59.7342 -179.0376 -59.615 -179.6153 61.0813 -179.1043 60.8953 -58.4081 158.4264 -23.9279 -83.5195 94.1262 35.5101 -146.8442 178.8754 -1.4723 -0.0949 179.5574 -178.8238 1.2898 0.0461 -179.8403 0.0228 179.8244 -179.6265 0.1751 -58.3523 61.2697 -178.5427 121.2905 -119.0875 1.1001 0.0762 -179.8558 179.9672 0.0352 179.944 0.0996 0.143 -179.7014 -179.9923 -0.1485 -0.0607 179.783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 396 A 382 A 609 396 982.1480949606 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= 382 RedAO= T EigKep= 1.20D-06 NBF= 382 NBsUse= 381 1.00D-06 EigRej= 6.44D-07 NBFU= 381 Berny optimization. local minimum Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00434 0.00550 0.01217 0.01618 0.02157 0.02196 0.02242 0.02255 0.02270 0.02293 0.02296 0.02325 0.02530 0.02990 0.04511 0.05453 0.05747 0.05881 0.05920 0.07195 0.07328 0.07948 0.14701 0.15924 0.15993 0.16000 0.16002 0.16012 0.16020 0.16046 0.16120 0.16505 0.17874 0.19340 0.20845 0.22390 0.23614 0.24233 0.24990 0.25024 0.25386 0.25910 0.29801 0.30198 0.30493 0.32570 0.34029 0.34716 0.34790 0.34896 0.34944 0.34963 0.35140 0.35264 0.35732 0.35911 0.37794 0.43057 0.43629 0.46265 0.46980 0.48221 0.48963 0.52046 0.52686 0.54524 0.57994 1.06913 -3.81519077e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.33071 2.67120 2.59562 2.56323 1.83202 2.26666 2.88651 2.89517 2.07036 2.65851 2.63294 2.62990 2.84396 2.63827 2.04439 2.06278 2.06151 2.06209 2.63385 2.04689 2.06630 2.06687 2.06182 2.61749 2.04488 2.09275 1.87970 1.86650 1.93847 1.93744 1.91291 1.91363 1.89476 2.00230 2.17249 2.10834 2.06530 2.09162 2.12625 2.09691 2.11904 2.06722 1.91809 1.90630 1.92617 1.89906 1.90924 1.90470 2.10626 2.08920 2.08772 1.93044 1.93624 1.93819 1.86191 1.89870 1.89622 2.07981 2.10061 2.10276 2.08364 2.08982 2.10972 2.16115 1.92333 2.19817 2.98251 -1.21416 0.89570 3.06855 -0.08459 -0.02534 3.08295 1.03498 -1.04713 -3.14110 -1.06793 3.13314 1.03917 3.13706 1.05494 -1.03902 2.78811 -0.38765 -1.43649 1.67093 0.65330 -2.52246 3.12332 -0.02402 -0.00719 3.12866 -3.12306 0.02467 0.00632 -3.12914 0.00288 3.14026 -3.13285 0.00454 -1.01553 1.04704 -3.12545 2.12010 -2.10051 0.01019 -0.00100 -3.13885 3.13464 -0.00322 3.14032 0.00235 0.00293 -3.13504 -3.14127 -0.00331 -0.00342 3.13454 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -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 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00018 -0.00017 -0.00020 0.00023 0.00025 0.00002 0.00003 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00006 0.00007 0.00006 0.00012 0.00013 0.00012 0.00013 0.00013 0.00014 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00016 -0.00018 -0.00016 -0.00017 -0.00019 -0.00017 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00008 -0.00013 -0.00010 0.00028 0.00029 -0.00002 -0.00004 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00005 0.00005 0.00006 -0.00036 -0.00038 -0.00039 -0.00041 -0.00037 -0.00039 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00007 0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00004 -0.00025 -0.00030 -0.00030 0.00051 0.00054 0.00000 -0.00001 0.00009 0.00009 0.00009 0.00012 0.00013 0.00013 0.00011 0.00012 0.00011 -0.00025 -0.00025 -0.00027 -0.00028 -0.00024 -0.00025 0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00024 -0.00025 -0.00024 -0.00026 -0.00027 -0.00025 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 3.33070 2.67119 2.59561 2.56316 1.83203 2.26668 2.88651 2.89519 2.07035 2.65851 2.63294 2.62988 2.84397 2.63826 2.04438 2.06277 2.06151 2.06209 2.63384 2.04689 2.06630 2.06686 2.06181 2.61747 2.04488 2.09274 1.87971 1.86650 1.93846 1.93744 1.91288 1.91367 1.89477 2.00229 2.17250 2.10834 2.06530 2.09162 2.12625 2.09691 2.11903 2.06723 1.91809 1.90630 1.92617 1.89906 1.90924 1.90471 2.10625 2.08921 2.08772 1.93043 1.93623 1.93818 1.86191 1.89871 1.89624 2.07981 2.10062 2.10275 2.08364 2.08981 2.10973 2.16116 1.92336 2.19813 2.98225 -1.21446 0.89540 3.06906 -0.08405 -0.02534 3.08294 1.03507 -1.04704 -3.14101 -1.06781 3.13327 1.03930 3.13717 1.05506 -1.03891 2.78787 -0.38790 -1.43676 1.67065 0.65306 -2.52271 3.12336 -0.02400 -0.00718 3.12865 -3.12310 0.02463 0.00632 -3.12914 0.00287 3.14027 -3.13284 0.00456 -1.01577 1.04679 -3.12569 2.11985 -2.10078 0.00993 -0.00101 -3.13886 3.13463 -0.00322 3.14034 0.00235 0.00294 -3.13505 -3.14128 -0.00331 -0.00343 3.13454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001150 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.566560e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 5 6 14 25 14 9 14 15 7 8 10 11 12 19 16 17 18 13 20 21 22 23 13 24 1.7625 1.4135 1.3735 1.3564 0.9695 1.1995 1.5275 1.5321 1.0956 1.4068 1.3933 1.3917 1.505 1.3961 1.0818 1.0916 1.0909 1.0912 1.3938 1.0832 1.0934 1.0937 1.0911 1.3851 1.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 14 2 2 2 9 9 14 2 2 7 6 6 10 6 6 12 5 5 5 16 16 17 7 7 13 7 7 7 21 21 22 8 8 13 1 1 10 3 3 4 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 25 9 14 15 14 15 15 7 8 8 10 11 11 12 19 19 16 17 18 17 18 18 13 20 20 21 22 23 22 23 23 13 24 24 10 12 12 4 5 5 119.9055 107.6991 106.9425 111.0663 111.0071 109.6019 109.6431 108.562 114.7231 124.4746 120.799 118.3331 119.8412 121.8249 120.1442 121.4118 118.4431 109.8986 109.2231 110.3612 108.808 109.3913 109.1314 120.6796 119.7024 119.6176 110.606 110.9385 111.05 106.6798 108.7875 108.6453 119.1646 120.3558 120.4792 119.3839 119.7376 120.8781 123.8249 110.1985 125.946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 6 5 5 25 25 2 2 2 14 14 14 15 15 15 2 2 9 9 15 15 2 2 8 8 2 2 7 7 6 6 11 11 6 6 6 10 10 10 6 6 19 19 7 7 20 20 8 8 24 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 5 5 5 6 6 14 14 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 14 15 7 8 4 5 16 17 18 16 17 18 16 17 18 3 4 3 4 3 4 10 11 10 11 12 19 12 19 13 20 13 20 21 22 23 21 22 23 13 24 13 24 1 12 1 12 1 10 1 170.885 -69.5662 51.3199 175.815 -4.8469 -1.4521 176.64 59.3 -59.9963 -179.9717 -61.188 179.5156 59.5402 179.7402 60.4438 -59.5316 159.7472 -22.2106 -82.3049 95.7373 37.4313 -144.5265 178.9529 -1.3765 -0.4118 179.2588 -178.9381 1.4137 0.3619 -179.2863 0.1649 179.9238 -179.4989 0.26 -58.1858 59.9908 -179.0751 121.473 -120.3504 0.5836 -0.057 -179.843 179.6014 -0.1846 179.9272 0.1347 0.1681 -179.6244 -179.9817 -0.1899 -0.196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0235218071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1493,-.7013,-.096;1.449,.983,-.2832;3.3545,-1.9768,.0486;2.4079,-.7317,1.6497;2.4967,.1174,-.6102;.1786,.5163,-.2498;-.7832,1.4374,.1844;-.1975,-.7645,-.6293;3.7499,.9634,-.7834;-2.1088,1.0395,.2225;-.3752,2.8169,.6034;-1.5322,-1.1462,-.5835;-2.4824,-.2416,-.1591;2.7178,-.8947,.5077;2.2982,-.4137,-1.5498;3.99,1.496,.1362;3.5969,1.6938,-1.5764;4.5987,.3389,-1.057;.5254,-1.4955,-.9659;-2.8628,1.7394,.5585;.3435,2.7867,1.4229;.0953,3.3636,-.215;-1.2385,3.3915,.9347;-1.8172,-2.1462,-.8784;3.528,-2.5709,.7913; 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1.1827531 0.3143738 0.2710958 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= 393 393 393 393 393 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= 382 RedAO= T EigKep= 1.28D-06 NBF= 382 NBsUse= 381 1.00D-06 EigRej= 6.86D-07 NBFU= 381 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= 393 393 393 393 393 MxSgAt= 25 MxSgA2= 25. 1 1.35300705e+00 -1.29788075e-01 -5.88897175e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014046275 -0.003927550 0.000524139 0.005429320 0.011210173 0.000407213 0.006452399 -0.010224231 -0.007628503 -0.003022206 0.000666888 0.011835769 0.005601101 -0.002675357 -0.005539555 -0.007505108 -0.002118023 -0.000491056 0.000215087 0.002800976 0.001233175 0.003157806 -0.004798211 -0.001927003 0.004257375 0.002099114 -0.000840183 -0.003484087 0.003695624 0.001664882 -0.000456322 0.003589337 0.001406624 -0.000398411 -0.005466435 -0.001880028 0.006230538 0.002053133 -0.000083751 -0.001675549 0.005912932 -0.002948853 -0.000643944 -0.000579227 0.001308687 -0.001067522 0.000479368 0.001817108 -0.001669576 0.000968064 -0.000942767 0.001106748 -0.002051022 -0.000176657 0.000790093 0.000498563 0.000274996 -0.000918688 0.000219859 0.000179697 0.002195661 -0.000953269 0.000763543 0.001844663 -0.000034848 -0.001733305 -0.001799120 0.000794408 0.000531786 -0.000821029 -0.000910259 -0.000170273 0.000227049 -0.001250006 0.002414315 0.014046275 0.003887785 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1073.79806772729 -1073.79806947046 -0.000001743166 -1073.79806945962 0.000000010839 -1073.79806949180 -0.000000032180 -1073.79806949281 -0.000000001006 -1073.79806949317 -0.000000000361 -1073.79806949317 -0.000000000007 -1073.79806949318 -0.000000000010 -1073.79806949309 0.000000000090 -1073.79806949 9 1.070256020252e+03 -4.475421782245e+03 1.356887034241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605704423 LenY= 6605547166 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) PT33353.199S Fri Sep 9 10:19:11 2022 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 O O O C C C C C C C C C C H H H H H H H H H H H 0.353623 0.044436 -0.166046 -0.220673 0.053056 -0.724388 0.146109 0.326943 -0.739746 -0.454401 -0.526700 -0.827306 0.821512 0.083034 0.186945 0.175743 0.163057 0.164418 0.124534 0.132745 0.163864 0.155239 0.137305 0.142746 0.283950 -0.00000 -101.54936 -19.19598 -19.17100 -19.13919 -10.32714 -10.26717 -10.24594 -10.23352 -10.19478 -10.19014 -10.18965 -10.18957 -10.18750 -10.17101 -9.46388 -7.22845 -7.21868 -7.21848 -1.13757 -1.08983 -1.04851 -0.89422 -0.84790 -0.80909 -0.78581 -0.73503 -0.69958 -0.69729 -0.65085 -0.60674 -0.58810 -0.55316 -0.54453 -0.51088 -0.50392 -0.48628 -0.48157 -0.45640 -0.44628 -0.43389 -0.43134 -0.42235 -0.41671 -0.40777 -0.40461 -0.39055 -0.38475 -0.37106 -0.36897 -0.35217 -0.34623 -0.31741 -0.31345 -0.30273 -0.26467 -0.23016 -0.03349 -0.01979 -0.01394 -0.01148 0.00534 0.00908 0.01580 0.01930 0.03051 0.03529 0.04339 0.04809 0.05802 0.06084 0.06212 0.07019 0.07291 0.07687 0.08158 0.09109 0.09455 0.09539 0.09757 0.10855 0.11416 0.11995 0.12482 0.12776 0.13592 0.13834 0.14182 0.14318 0.14899 0.15715 0.16319 0.16591 0.17090 0.17746 0.18045 0.18098 0.18504 0.19247 0.19575 0.20079 0.20398 0.20571 0.21594 0.21701 0.21988 0.22472 0.22930 0.23636 0.23881 0.24516 0.25106 0.25335 0.26028 0.26561 0.27209 0.27298 0.27870 0.28785 0.29099 0.29784 0.30029 0.31051 0.31176 0.32216 0.32768 0.33207 0.33346 0.34243 0.35135 0.35351 0.36332 0.36809 0.37578 0.38421 0.40285 0.41171 0.42409 0.42967 0.43816 0.45412 0.45936 0.47176 0.48558 0.49224 0.50714 0.51337 0.52915 0.53425 0.54032 0.54867 0.55943 0.56445 0.57158 0.58220 0.59509 0.59606 0.61191 0.61586 0.62793 0.63679 0.63839 0.64791 0.65300 0.66548 0.67137 0.67899 0.69082 0.69442 0.70211 0.70371 0.71821 0.72302 0.73206 0.74234 0.75081 0.76224 0.77800 0.81984 0.83597 0.84997 0.85460 0.85874 0.85980 0.86639 0.87363 0.88206 0.90639 0.92315 0.93661 0.95078 0.95324 0.97351 0.99059 0.99220 1.00368 1.01995 1.02653 1.04238 1.05768 1.06489 1.08600 1.10228 1.11651 1.12740 1.15711 1.17305 1.18074 1.20300 1.21009 1.21965 1.22239 1.25407 1.26999 1.28259 1.28447 1.31479 1.32962 1.34168 1.35466 1.38189 1.42447 1.42908 1.45036 1.45871 1.47102 1.48185 1.50852 1.51986 1.52974 1.53956 1.54830 1.55368 1.56785 1.57059 1.58093 1.60119 1.60247 1.62077 1.62733 1.64266 1.66397 1.68214 1.68598 1.68902 1.72205 1.72724 1.74966 1.76459 1.79207 1.80292 1.80629 1.83546 1.84771 1.87385 1.88658 1.90694 1.91806 1.93272 1.95453 1.96367 1.97059 1.97893 1.99271 2.00589 2.02871 2.05130 2.06476 2.07722 2.09094 2.11535 2.13639 2.15612 2.19820 2.21579 2.24997 2.27707 2.29531 2.29895 2.30399 2.34141 2.37061 2.37266 2.39624 2.45346 2.46902 2.48019 2.51739 2.52798 2.54372 2.54715 2.55204 2.55586 2.56706 2.57627 2.60024 2.62243 2.65932 2.66310 2.66862 2.68436 2.71204 2.72899 2.74134 2.75337 2.77226 2.79645 2.80009 2.81400 2.82541 2.86096 2.87092 2.88346 2.89847 2.91110 2.94930 2.97297 2.99370 3.01739 3.03069 3.05065 3.06531 3.09532 3.13672 3.14767 3.17947 3.18277 3.20022 3.25608 3.26788 3.35824 3.36642 3.37634 3.40713 3.44021 3.56900 3.59243 3.60057 3.66903 3.75414 3.76895 3.78941 3.79926 3.79998 3.81857 3.86769 4.03043 4.04854 4.05405 4.14251 4.17349 4.23237 4.27428 4.35517 4.84812 4.97308 5.05910 5.08039 5.16843 5.35382 5.44854 5.58600 5.82975 5.84727 9.78422 23.55509 23.77366 23.81580 23.89910 23.92477 23.95265 23.98223 24.03739 24.09192 24.16420 25.83730 26.14020 26.60945 49.86474 49.97241 49.99882 215.77490 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 O O O C C C C C C C C C C H H H H H H H H H H H 0.365534 0.030077 -0.175189 -0.217627 0.066612 -0.693810 0.132701 0.314134 -0.722790 -0.487657 -0.531510 -0.833847 0.836481 0.073917 0.188542 0.176723 0.163805 0.165984 0.125992 0.135662 0.164766 0.155692 0.138916 0.145823 0.281070 -0.00000 1.37097707e+00 -6.92582635e-02 -5.88450917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4847 -0.1760 -1.4957 3.7962 -88.1499 -81.2961 -94.2995 -5.8944 -3.0583 0.0123 -0.2347 6.6190 -6.3843 -5.8944 -3.0583 0.0123 88.8736 -20.9744 -4.3620 15.6337 -3.4001 6.2915 6.1741 -1.1459 10.5862 -14.3144 -3729.5733 -948.3472 -336.8194 -87.2524 26.2508 -73.4477 -24.2863 -14.8078 -4.6210 -725.4461 -695.7185 -214.0029 -40.1047 36.9157 -5.6977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1073.7980695 4.685E-9 5.046E-6 -0.2790262,5.0704637,-4.7914375,-4.1808902,-2.3942612,0.4224709 C01 [X(C10H11Cl1O3)] 1.3775068 -0.0709313 -0.5727942 0.000000232 -0.000000288 -0.000000958 -0.000001738 -0.000002758 0.000009468 -0.000014102 0.000015239 0.000011293 0.000001012 0.000004130 -0.000005156 -0.000004976 -0.000001185 -0.000003219 -0.000001812 -0.000002833 -0.000006614 0.000001939 -0.000001406 -0.000004509 0.000003954 0.000004447 0.000004282 -0.000003773 -0.000001806 0.000005510 -0.000005057 -0.000002729 0.000000673 0.000001536 0.000003332 0.000000522 -0.000006547 0.000000142 0.000000262 0.000012549 0.000002586 -0.000000240 0.000017257 -0.000018059 -0.000007303 -0.000000535 0.000002152 -0.000000174 0.000000386 -0.000000883 -0.000000787 0.000001586 -0.000000434 0.000000759 -0.000000175 0.000002431 -0.000000357 0.000000378 0.000000269 -0.000001560 0.000000316 -0.000001538 -0.000000739 -0.000002606 0.000000198 -0.000000713 -0.000001340 -0.000001501 0.000002523 0.000000981 -0.000002079 -0.000000846 -0.000000310 0.000001772 -0.000000028 0.000000845 0.000000800 -0.000002089 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2063,-.6981,-.0992;1.4487,.9869,-.2762;3.4247,-1.9816,.0188;2.4182,-.7962,1.6533;2.512,.1158,-.6057;.1595,.5137,-.248;-.8008,1.4476,.1817;-.2157,-.7756,-.6198;3.7599,.9805,-.7738;-2.1352,1.054,.2178;-.3696,2.8292,.5942;-1.5586,-1.1549,-.5767;-2.5067,-.2352,-.1599;2.7455,-.913,.5053;2.3064,-.4195,-1.5392;3.9661,1.5195,.1527;3.5902,1.7048,-1.5718;4.6199,.36,-1.0311;.5157,-1.5052,-.9409;-2.8928,1.7549,.5463;.3527,2.7784,1.4136;.128,3.3462,-.2313;-1.224,3.4268,.9156;-1.8535,-2.1561,-.8623;3.5989,-2.5822,.7596; Gaussian 16 GINC-HASSIO APULGAR Optimization mecoprop CONF2 gas EM64L-G16RevC.01 69 C1[X(C10H11ClO3)] 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 0 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2063,-.6981,-.0992;1.4487,.9869,-.2762;3.4247,-1.9816,.0188;2.4182,-.7962,1.6533;2.512,.1158,-.6057;.1595,.5137,-.248;-.8008,1.4476,.1817;-.2157,-.7756,-.6198;3.7599,.9805,-.7738;-2.1352,1.054,.2178;-.3696,2.8292,.5942;-1.5586,-1.1549,-.5767;-2.5067,-.2352,-.1599;2.7455,-.913,.5053;2.3064,-.4195,-1.5392;3.9661,1.5195,.1527;3.5902,1.7048,-1.5718;4.6199,.36,-1.0311;.5157,-1.5052,-.9409;-2.8928,1.7549,.5463;.3527,2.7784,1.4136;.128,3.3462,-.2313;-1.224,3.4268,.9156;-1.8535,-2.1561,-.8623;3.5989,-2.5822,.7596; Optimization mecoprop CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/mecoprop/gas/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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 5 6 14 25 14 9 14 15 7 8 10 11 12 19 16 17 18 13 20 21 22 23 13 24 1.7625 1.4135 1.3735 1.3564 0.9695 1.1995 1.5275 1.5321 1.0956 1.4068 1.3933 1.3917 1.505 1.3961 1.0818 1.0916 1.0909 1.0912 1.3938 1.0832 1.0934 1.0937 1.0911 1.3851 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 A38 A39 A40 A41 5 14 2 2 2 9 9 14 2 2 7 6 6 10 6 6 12 5 5 5 16 16 17 7 7 13 7 7 7 21 21 22 8 8 13 1 1 10 3 3 4 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 25 9 14 15 14 15 15 7 8 8 10 11 11 12 19 19 16 17 18 17 18 18 13 20 20 21 22 23 22 23 23 13 24 24 10 12 12 4 5 5 119.9055 107.6991 106.9425 111.0663 111.0071 109.6019 109.6431 108.562 114.7231 124.4746 120.799 118.3331 119.8412 121.8249 120.1442 121.4118 118.4431 109.8986 109.2231 110.3612 108.808 109.3913 109.1314 120.6796 119.7024 119.6176 110.606 110.9385 111.05 106.6798 108.7875 108.6453 119.1646 120.3558 120.4792 119.3839 119.7376 120.8781 123.8249 110.1985 125.946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 6 5 5 25 25 2 2 2 14 14 14 15 15 15 2 2 9 9 15 15 2 2 8 8 2 2 7 7 6 6 11 11 6 6 6 10 10 10 6 6 19 19 7 7 20 20 8 8 24 24 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 5 5 5 6 6 14 14 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 14 15 7 8 4 5 16 17 18 16 17 18 16 17 18 3 4 3 4 3 4 10 11 10 11 12 19 12 19 13 20 13 20 21 22 23 21 22 23 13 24 13 24 1 12 1 12 1 10 1 10 170.885 -69.5662 51.3199 175.815 -4.8469 -1.4521 176.64 59.3 -59.9963 -179.9717 -61.188 179.5156 59.5402 179.7402 60.4438 -59.5316 159.7472 -22.2106 -82.3049 95.7373 37.4313 -144.5265 178.9529 -1.3765 -0.4118 179.2588 -178.9381 1.4137 0.3619 -179.2863 0.1649 179.9238 -179.4989 0.26 -58.1858 59.9908 -179.0751 121.473 -120.3504 0.5836 -0.057 -179.843 179.6014 -0.1846 179.9272 0.1347 0.1681 -179.6244 -179.9817 -0.1899 -0.196 179.5958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00148 0.00263 0.00367 0.01523 0.01608 0.01698 0.01886 0.01910 0.02155 0.02484 0.02654 0.02716 0.02750 0.03176 0.04399 0.04513 0.04581 0.04976 0.05626 0.05767 0.06087 0.06915 0.11371 0.11785 0.12160 0.12395 0.12423 0.13401 0.14424 0.14583 0.15085 0.15375 0.15847 0.17358 0.17925 0.18134 0.18890 0.19141 0.20185 0.20544 0.21940 0.23195 0.25117 0.27898 0.29432 0.30698 0.31562 0.32277 0.33041 0.33574 0.33841 0.34022 0.34263 0.34573 0.34689 0.35258 0.35918 0.36162 0.36713 0.38879 0.39957 0.42934 0.45820 0.47090 0.49931 0.51095 0.53643 0.89348 Angle between quadratic step and forces= 73.73 degrees. 1 2 0.00075518 0.00000041 0.00000023 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.33071 2.67120 2.59562 2.56323 1.83202 2.26666 2.88651 2.89517 2.07036 2.65851 2.63294 2.62990 2.84396 2.63827 2.04439 2.06278 2.06151 2.06209 2.63385 2.04689 2.06630 2.06687 2.06182 2.61749 2.04488 2.09275 1.87970 1.86650 1.93847 1.93744 1.91291 1.91363 1.89476 2.00230 2.17249 2.10834 2.06530 2.09162 2.12625 2.09691 2.11904 2.06722 1.91809 1.90630 1.92617 1.89906 1.90924 1.90470 2.10626 2.08920 2.08772 1.93044 1.93624 1.93819 1.86191 1.89870 1.89622 2.07981 2.10061 2.10276 2.08364 2.08982 2.10972 2.16115 1.92333 2.19817 2.98251 -1.21416 0.89570 3.06855 -0.08459 -0.02534 3.08295 1.03498 -1.04713 -3.14110 -1.06793 3.13314 1.03917 3.13706 1.05494 -1.03902 2.78811 -0.38765 -1.43649 1.67093 0.65330 -2.52246 3.12332 -0.02402 -0.00719 3.12866 -3.12306 0.02467 0.00632 -3.12914 0.00288 3.14026 -3.13285 0.00454 -1.01553 1.04704 -3.12545 2.12010 -2.10051 0.01019 -0.00100 -3.13885 3.13464 -0.00322 3.14032 0.00235 0.00293 -3.13504 -3.14127 -0.00331 -0.00342 3.13454 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00007 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00010 0.00006 0.00008 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00006 -0.00007 -0.00044 -0.00056 -0.00049 0.00114 0.00124 -0.00007 -0.00013 -0.00000 -0.00003 -0.00001 0.00005 0.00003 0.00005 -0.00002 -0.00004 -0.00002 -0.00087 -0.00092 -0.00094 -0.00099 -0.00088 -0.00093 0.00013 0.00011 0.00004 0.00002 -0.00012 -0.00016 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00003 -0.00043 -0.00042 -0.00041 -0.00045 -0.00044 -0.00043 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00010 0.00006 0.00008 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00006 -0.00007 -0.00044 -0.00056 -0.00049 0.00114 0.00124 -0.00007 -0.00013 -0.00000 -0.00003 -0.00001 0.00005 0.00003 0.00005 -0.00002 -0.00004 -0.00002 -0.00087 -0.00092 -0.00094 -0.00099 -0.00088 -0.00093 0.00013 0.00011 0.00004 0.00002 -0.00012 -0.00016 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 0.00003 -0.00043 -0.00042 -0.00041 -0.00045 -0.00044 -0.00043 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00000 0.00003 -0.00001 0.00002 3.33072 2.67121 2.59560 2.56316 1.83202 2.26666 2.88650 2.89518 2.07035 2.65851 2.63294 2.62989 2.84396 2.63828 2.04439 2.06277 2.06151 2.06210 2.63384 2.04688 2.06630 2.06686 2.06181 2.61746 2.04488 2.09271 1.87973 1.86649 1.93847 1.93740 1.91282 1.91369 1.89484 2.00228 2.17250 2.10835 2.06530 2.09163 2.12623 2.09691 2.11905 2.06721 1.91809 1.90632 1.92618 1.89907 1.90923 1.90467 2.10624 2.08921 2.08772 1.93045 1.93624 1.93817 1.86192 1.89869 1.89623 2.07981 2.10061 2.10276 2.08363 2.08980 2.10974 2.16117 1.92338 2.19810 2.98206 -1.21472 0.89521 3.06969 -0.08335 -0.02542 3.08282 1.03498 -1.04716 -3.14111 -1.06788 3.13317 1.03922 3.13704 1.05490 -1.03904 2.78724 -0.38857 -1.43743 1.66994 0.65242 -2.52340 3.12345 -0.02391 -0.00715 3.12867 -3.12318 0.02452 0.00630 -3.12919 0.00285 3.14027 -3.13286 0.00456 -1.01596 1.04662 -3.12586 2.11966 -2.10095 0.00975 -0.00102 -3.13887 3.13465 -0.00320 3.14035 0.00235 0.00293 -3.13508 -3.14127 -0.00328 -0.00343 3.13456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002999 0.000755 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.493089e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 396 A 382 A 382 609 396 56 56 974.5041775813 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 -0.0235193229 0.000000 5.903298 0.000000 7.739057 3.578209 0.000000 6.853071 2.800390 2.256072 0.000000 6.786396 1.413538 2.371086 2.437910 0.000000 4.533292 1.373544 4.118139 3.229910 2.412617 0.000000 4.034912 2.341389 5.444344 4.190678 3.656335 1.406822 0.000000 4.025173 2.448348 3.887729 3.479164 2.869735 1.393293 2.434683 0.000000 8.169069 2.364249 3.084615 3.293597 1.527477 3.668453 4.683128 4.348933 0.000000 2.731268 3.618319 6.337657 5.120192 4.811935 2.402978 1.391682 2.780871 5.978361 0.000000 5.257691 2.730930 6.153994 4.694310 4.135967 2.520135 1.504958 3.806897 4.726766 2.531908 0.000000 2.728917 3.704194 5.086358 4.573437 4.264475 2.417452 2.814734 1.396115 5.734599 2.417170 4.319514 0.000000 1.762534 4.141493 6.185724 5.277945 5.050742 2.770795 2.420494 2.398419 6.412943 1.393776 3.811400 1.385114 0.000000 6.981361 2.429434 1.356403 1.199465 1.532059 3.048023 4.272431 3.170715 2.500115 5.269968 4.869914 4.444623 5.337397 0.000000 6.675800 2.075748 2.473444 3.216542 1.095586 2.673415 4.012808 2.707941 2.158381 4.998550 4.718771 4.050348 5.010248 2.148523 0.000000 8.471656 2.608663 3.545262 3.163851 2.158637 3.957566 4.767509 4.832338 1.091575 6.119313 4.550631 6.181147 6.713700 2.744294 3.062175 0.000000 8.290191 2.603826 4.018322 4.246080 2.149542 3.865300 4.735146 4.641468 1.090906 6.033694 4.651401 5.973097 6.552036 3.446796 2.482326 1.774665 0.000000 8.938151 3.319602 2.830956 3.659283 2.164213 4.531261 5.660234 4.984191 1.091214 6.904527 5.799468 6.377765 7.204346 2.737610 2.493672 1.781360 1.777949 0.000000 4.863906 2.742708 3.099976 3.294210 2.593305 2.163987 3.422401 1.081843 4.090391 3.862523 4.682696 2.135008 3.370193 2.722873 2.177838 4.716941 4.489327 4.509059 0.000000 2.856368 4.484958 7.358687 5.994992 5.764222 3.389419 2.145662 3.863955 6.826542 1.083165 2.742879 3.392344 2.146640 6.237803 6.009089 6.874224 6.820410 7.802265 4.945509 0.000000 5.929502 2.695527 5.834332 4.135290 3.978582 2.815485 2.149141 4.133806 4.430127 3.254690 1.093441 4.804675 4.442256 4.491829 4.770952 4.028733 4.532731 5.480285 4.890689 3.511898 0.000000 5.929541 2.704147 6.270230 5.094630 4.032252 2.832695 2.153517 4.154280 4.368263 3.252331 1.093740 4.819071 4.446676 5.053161 4.542743 4.267909 4.059270 5.452904 4.918277 3.501743 1.754539 0.000000 5.190298 3.810113 7.187876 5.625217 5.218736 3.428494 2.152881 4.586370 5.803300 2.635862 1.091069 4.830257 4.026490 5.895721 5.769251 5.581817 5.685827 6.880865 5.549617 2.391024 1.776088 1.774752 0.000000 2.871188 4.596312 5.354050 5.140504 4.928042 3.399608 3.896823 2.155702 6.430936 3.398596 5.401590 1.082105 2.147089 4.956467 4.558370 6.957583 6.711464 6.947310 2.458306 4.284854 5.864806 5.882137 5.892931 0.000000 8.075236 4.293603 0.969466 2.320101 3.213198 4.736003 5.994275 4.440497 3.882043 6.811403 6.712688 5.515731 6.605529 1.891891 3.410604 4.162580 4.879926 3.592461 3.682103 7.810179 6.300887 6.940813 7.706723 5.704501 0.000000 C10H11ClO3 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 0 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2759,-.8302,.0096;1.3415,.9543,-.3197;3.38,-1.9597,.0762;2.3717,-.7237,1.6716;2.4176,.0904,-.6259;.0625,.458,-.2529;-.9104,1.3911,.1494;-.2918,-.8533,-.563;3.6457,.9709,-.849;-2.2361,.9737,.2212;-.5014,2.7975,.4954;-1.6262,-1.2562,-.4847;-2.5869,-.3377,-.0949;2.6861,-.8842,.5253;2.2104,-.4891,-1.5323;3.8533,1.5537,.0503;3.4511,1.6562,-1.6751;4.5144,.3565,-1.091;.4497,-1.582,-.8624;-3.0032,1.6735,.5295;.2325,2.7964,1.3059;-.0252,3.2874,-.3587;-1.3632,3.3919,.8025;-1.9048,-2.2745,-.7223;3.5759,-2.5239,.8398; 1.1827531 0.3143738 0.2710958 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= 382 RedAO= T EigKep= 1.28D-06 NBF= 382 NBsUse= 381 1.00D-06 EigRej= 6.86D-07 NBFU= 381 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= 393 393 393 393 393 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1073.79806949316 -1073.79806949 1 1.070256020295e+03 -4.475421783798e+03 1.356887035751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605704423 LenY= 6605547166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7724 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2707016367. 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= 73153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.33D-14 1.28D-09 XBig12= 1.72D+02 7.75D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.33D-14 1.28D-09 XBig12= 4.11D+01 1.50D+00. 75 vectors produced by pass 2 Test12= 2.33D-14 1.28D-09 XBig12= 3.22D-01 6.76D-02. 75 vectors produced by pass 3 Test12= 2.33D-14 1.28D-09 XBig12= 1.19D-03 3.93D-03. 75 vectors produced by pass 4 Test12= 2.33D-14 1.28D-09 XBig12= 3.55D-06 2.16D-04. 67 vectors produced by pass 5 Test12= 2.33D-14 1.28D-09 XBig12= 7.58D-09 1.12D-05. 27 vectors produced by pass 6 Test12= 2.33D-14 1.28D-09 XBig12= 1.18D-11 3.12D-07. 3 vectors produced by pass 7 Test12= 2.33D-14 1.28D-09 XBig12= 1.31D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 472 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.738 6.993 141.967 -8.685 7.865 99.563 246.883 8.657 218.383 -16.925 20.670 158.335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23211.700S Fri Sep 9 10:43:39 2022 -101.54936 -19.19598 -19.17100 -19.13919 -10.32714 -10.26717 -10.24594 -10.23352 -10.19478 -10.19014 -10.18965 -10.18957 -10.18750 -10.17101 -9.46388 -7.22845 -7.21868 -7.21848 -1.13757 -1.08983 -1.04851 -0.89422 -0.84790 -0.80909 -0.78581 -0.73503 -0.69958 -0.69729 -0.65085 -0.60674 -0.58810 -0.55316 -0.54453 -0.51088 -0.50392 -0.48628 -0.48157 -0.45640 -0.44628 -0.43389 -0.43134 -0.42235 -0.41671 -0.40777 -0.40461 -0.39055 -0.38475 -0.37106 -0.36897 -0.35217 -0.34623 -0.31741 -0.31345 -0.30273 -0.26467 -0.23016 -0.03349 -0.01979 -0.01394 -0.01148 0.00534 0.00908 0.01580 0.01930 0.03051 0.03529 0.04339 0.04809 0.05802 0.06084 0.06212 0.07019 0.07291 0.07687 0.08158 0.09109 0.09455 0.09539 0.09757 0.10855 0.11416 0.11995 0.12482 0.12776 0.13592 0.13834 0.14182 0.14318 0.14899 0.15715 0.16319 0.16591 0.17090 0.17746 0.18045 0.18098 0.18504 0.19247 0.19575 0.20079 0.20398 0.20571 0.21594 0.21701 0.21988 0.22472 0.22930 0.23636 0.23881 0.24516 0.25106 0.25335 0.26028 0.26561 0.27209 0.27298 0.27870 0.28785 0.29099 0.29784 0.30029 0.31051 0.31176 0.32216 0.32768 0.33207 0.33346 0.34243 0.35135 0.35351 0.36332 0.36809 0.37578 0.38421 0.40285 0.41171 0.42409 0.42967 0.43816 0.45412 0.45936 0.47176 0.48558 0.49224 0.50714 0.51337 0.52915 0.53425 0.54032 0.54867 0.55943 0.56445 0.57158 0.58220 0.59509 0.59606 0.61191 0.61586 0.62793 0.63679 0.63839 0.64791 0.65300 0.66548 0.67137 0.67899 0.69082 0.69442 0.70211 0.70371 0.71821 0.72302 0.73206 0.74234 0.75081 0.76224 0.77800 0.81984 0.83597 0.84997 0.85460 0.85874 0.85980 0.86639 0.87363 0.88206 0.90639 0.92315 0.93661 0.95078 0.95324 0.97351 0.99059 0.99220 1.00368 1.01995 1.02653 1.04238 1.05768 1.06489 1.08600 1.10228 1.11651 1.12740 1.15711 1.17305 1.18074 1.20300 1.21009 1.21965 1.22239 1.25407 1.26999 1.28259 1.28447 1.31479 1.32962 1.34168 1.35466 1.38189 1.42447 1.42908 1.45036 1.45871 1.47102 1.48185 1.50852 1.51986 1.52974 1.53956 1.54830 1.55368 1.56785 1.57059 1.58093 1.60119 1.60247 1.62077 1.62733 1.64266 1.66397 1.68214 1.68598 1.68902 1.72205 1.72724 1.74966 1.76459 1.79207 1.80292 1.80629 1.83546 1.84771 1.87385 1.88658 1.90694 1.91806 1.93272 1.95453 1.96367 1.97059 1.97893 1.99271 2.00589 2.02871 2.05130 2.06476 2.07722 2.09094 2.11535 2.13639 2.15612 2.19820 2.21579 2.24997 2.27707 2.29531 2.29895 2.30399 2.34141 2.37061 2.37266 2.39624 2.45346 2.46902 2.48019 2.51739 2.52798 2.54373 2.54715 2.55204 2.55586 2.56706 2.57627 2.60024 2.62243 2.65932 2.66310 2.66862 2.68436 2.71204 2.72899 2.74134 2.75337 2.77226 2.79645 2.80009 2.81400 2.82541 2.86096 2.87092 2.88346 2.89847 2.91110 2.94930 2.97297 2.99370 3.01739 3.03069 3.05065 3.06531 3.09532 3.13672 3.14767 3.17947 3.18277 3.20022 3.25608 3.26788 3.35824 3.36642 3.37634 3.40713 3.44021 3.56900 3.59243 3.60057 3.66903 3.75414 3.76895 3.78941 3.79926 3.79998 3.81857 3.86769 4.03043 4.04854 4.05405 4.14251 4.17349 4.23237 4.27428 4.35517 4.84812 4.97308 5.05910 5.08039 5.16843 5.35382 5.44854 5.58600 5.82975 5.84727 9.78422 23.55509 23.77366 23.81580 23.89910 23.92477 23.95265 23.98223 24.03739 24.09192 24.16420 25.83730 26.14020 26.60945 49.86474 49.97241 49.99882 215.77490 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 O O O C C C C C C C C C C H H H H H H H H H H H 0.365534 0.030077 -0.175189 -0.217627 0.066612 -0.693810 0.132701 0.314134 -0.722790 -0.487657 -0.531510 -0.833847 0.836481 0.073917 0.188542 0.176723 0.163805 0.165984 0.125992 0.135662 0.164766 0.155692 0.138916 0.145823 0.281070 -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 Cl O O O C C C C C C C C C C 0.365534 0.030077 0.105880 -0.217627 0.255154 -0.693810 0.132701 0.440126 -0.216278 -0.351995 -0.072137 -0.688023 0.836481 0.073917 0.00000 1.37097770e+00 -6.92572649e-02 -5.88451361e-01 1.83737716e+02 6.99347368e+00 1.41967388e+02 -8.68482072e+00 7.86466822e+00 9.95629333e+01 -2.8384 -0.0026 -0.0017 -0.0014 2.6528 4.1963 31.9362 39.7324 51.2655 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 31.9338 39.7323 51.2646 110.6225 129.8782 141.3294 196.1530 215.7585 232.0159 239.9226 281.8971 287.3323 312.1648 357.6871 425.4980 449.6939 472.3756 526.4227 566.8301 575.0050 596.6598 662.0763 669.8346 726.7347 753.1698 790.5988 808.9818 815.4824 886.4295 889.3020 937.3840 964.0738 1018.3685 1062.6829 1067.6432 1112.3574 1120.3317 1126.5966 1159.0146 1181.5839 1213.9790 1265.1457 1297.8684 1307.3299 1330.4205 1359.3818 1392.6115 1414.5440 1419.1995 1428.4002 1477.0946 1489.4674 1494.1934 1502.0198 1520.6825 1619.8154 1634.5941 1836.7137 3028.9442 3031.0826 3045.4618 3080.0577 3111.0292 3123.4981 3126.4598 3186.7282 3190.3727 3205.6629 3752.5488 5.7671 7.3024 6.4258 6.5826 3.1193 1.1940 3.0211 3.5941 1.1504 3.9199 5.2082 3.7504 5.5257 6.7870 5.0848 2.9881 4.8169 4.7122 3.3900 3.4685 1.2914 4.9747 7.1704 3.4574 4.6524 3.7591 2.5291 1.5903 5.2594 1.3488 1.3349 2.2496 1.5240 1.5098 2.0739 2.7015 2.1425 2.9827 2.1711 1.9462 2.2455 4.0545 1.4441 1.3176 7.3582 1.4076 1.4291 1.3169 1.2448 2.9274 1.0427 1.0503 1.2449 1.0561 2.2318 6.8792 6.1935 10.2214 1.0359 1.0839 1.0334 1.0998 1.1028 1.1039 1.1033 1.0914 1.0881 1.0948 1.0646 0.0035 0.0068 0.0099 0.0475 0.0310 0.0141 0.0685 0.0986 0.0365 0.1329 0.2438 0.1824 0.3173 0.5116 0.5424 0.3560 0.6333 0.7694 0.6417 0.6757 0.2709 1.2848 1.8955 1.0759 1.5550 1.3844 0.9752 0.6231 2.4349 0.6285 0.6911 1.2319 0.9312 1.0046 1.3928 1.9695 1.5844 2.2305 1.7183 1.6009 1.9498 3.8236 1.4332 1.3268 7.6736 1.5325 1.6329 1.5525 1.4772 3.5191 1.3404 1.3728 1.6375 1.4038 3.0408 10.6345 9.7501 20.3163 5.5996 5.8670 5.6472 6.1471 6.2887 6.3452 6.3541 6.5300 6.5251 6.6284 8.8329 0.6475 1.2036 0.8122 0.2984 0.9200 0.9324 1.4479 1.0286 0.1661 0.4274 0.7400 2.2929 0.8234 0.1537 2.0980 2.9965 10.9388 0.6804 3.2294 23.9744 85.9652 18.6186 40.1675 0.4743 26.7712 6.7940 22.7874 25.2269 29.7998 14.2353 0.0791 2.1765 10.2484 1.7893 43.9839 203.6460 34.3608 161.5677 105.0029 18.0267 70.8019 205.1960 6.0177 6.4634 24.1931 5.8799 5.3027 17.0344 2.4924 14.9288 8.3440 9.8841 4.7581 6.1485 189.6939 1.4195 9.4910 265.6921 24.0796 12.8908 12.2479 11.4078 17.8675 11.7234 10.9618 3.9794 6.5486 3.2254 79.1688 -0.06 0.05 -0.10 -0.02 -0.03 0.19 0.15 0.02 -0.16 0.19 -0.14 0.00 -0.03 0.00 0.04 -0.02 -0.02 0.14 -0.05 0.03 -0.03 -0.01 -0.05 0.25 -0.07 0.04 -0.04 -0.06 0.04 -0.09 -0.07 0.06 -0.15 -0.02 -0.03 0.18 -0.04 0.02 0.01 0.12 -0.05 -0.03 -0.11 0.04 0.04 0.01 0.01 -0.04 -0.17 0.07 0.01 -0.08 0.07 -0.15 0.01 -0.09 0.38 -0.07 0.08 -0.22 -0.14 0.15 -0.08 0.02 -0.04 -0.16 -0.09 0.10 -0.29 -0.01 -0.05 0.26 0.24 -0.01 -0.21 -0.06 0.07 -0.01 -0.01 -0.07 -0.03 0.45 0.22 0.15 -0.23 -0.10 -0.04 -0.01 -0.07 -0.02 -0.02 -0.05 -0.01 0.01 -0.04 0.04 -0.06 -0.03 -0.05 -0.04 -0.05 -0.16 0.00 -0.00 0.05 0.06 -0.06 0.10 -0.07 0.01 -0.05 -0.04 0.02 -0.00 0.05 0.01 0.03 -0.04 -0.14 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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) 0 1-A -1073.7980695 4.938E-9 5.048E-6 0.1933666 0.2072934 -1073.5907761 -1073.5898319 -1073.6468975 -0.2790286,5.0704649,-4.7914364,-4.1808932,-2.3942623,0.4224701 C01 [X(C10H11Cl1O3)] 1.3775074 -0.0709303 -0.5727946 -0.8497678 -0.19864 0.0169796 -0.2064798 -0.1517593 -0.0022549 0.0285391 -0.0004599 -0.0784265 -2.1330261 0.0241569 0.1103533 -0.0698078 -0.4169234 0.0001999 0.2196914 0.0000446 -0.2639548 -0.6993634 0.406807 0.1680096 0.5768937 -1.0182661 -0.2730612 0.0703802 -0.1301084 -0.4175861 -0.51535 0.1812986 0.0932604 0.1746075 -0.5324169 0.0844694 0.1971724 -0.0824682 -1.0500551 1.0536202 -0.2027105 0.015107 -0.5104243 0.2655451 0.1037194 -0.196651 0.0818539 0.2108254 1.6172929 0.153543 -0.0299467 0.437417 0.0024613 -0.0375289 -0.0314048 -0.0492917 0.0792263 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-0.000004989 -0.000001190 -0.000003220 -0.000001813 -0.000002779 -0.000006605 0.000001938 -0.000001467 -0.000004521 0.000004021 0.000004493 0.000004279 -0.000003776 -0.000001804 0.000005509 -0.000005038 -0.000002723 0.000000676 0.000001540 0.000003344 0.000000517 -0.000006532 0.000000133 0.000000257 0.000012482 0.000002612 -0.000000222 0.000017273 -0.000018082 -0.000007325 -0.000000531 0.000002158 -0.000000165 0.000000387 -0.000000882 -0.000000787 0.000001588 -0.000000436 0.000000762 -0.000000173 0.000002430 -0.000000357 0.000000372 0.000000267 -0.000001561 0.000000318 -0.000001544 -0.000000742 -0.000002609 0.000000199 -0.000000717 -0.000001346 -0.000001507 0.000002535 0.000000983 -0.000002080 -0.000000846 -0.000000320 0.000001747 -0.000000035 0.000000843 0.000000805 -0.000002093 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2063,-.6981,-.0992;1.4487,.9869,-.2762;3.4247,-1.9816,.0188;2.4182,-.7962,1.6533;2.512,.1158,-.6057;.1595,.5137,-.248;-.8008,1.4476,.1817;-.2157,-.7756,-.6198;3.7599,.9805,-.7738;-2.1352,1.054,.2178;-.3696,2.8292,.5942;-1.5586,-1.1549,-.5767;-2.5067,-.2352,-.1599;2.7455,-.913,.5053;2.3064,-.4195,-1.5392;3.9661,1.5195,.1527;3.5902,1.7048,-1.5718;4.6199,.36,-1.0311;.5157,-1.5052,-.9409;-2.8928,1.7549,.5463;.3527,2.7784,1.4136;.128,3.3462,-.2313;-1.224,3.4268,.9156;-1.8535,-2.1561,-.8623;3.5989,-2.5822,.7596; Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C10H11ClO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2063,-.6981,-.0992;1.4487,.9869,-.2762;3.4247,-1.9816,.0188;2.4182,-.7962,1.6533;2.512,.1158,-.6057;.1595,.5137,-.248;-.8008,1.4476,.1817;-.2157,-.7756,-.6198;3.7599,.9805,-.7738;-2.1352,1.054,.2178;-.3696,2.8292,.5942;-1.5586,-1.1549,-.5767;-2.5067,-.2352,-.1599;2.7455,-.913,.5053;2.3064,-.4195,-1.5392;3.9661,1.5195,.1527;3.5902,1.7048,-1.5718;4.6199,.36,-1.0311;.5157,-1.5052,-.9409;-2.8928,1.7549,.5463;.3527,2.7784,1.4136;.128,3.3462,-.2313;-1.224,3.4268,.9156;-1.8535,-2.1561,-.8623;3.5989,-2.5822,.7596; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/me #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction mecoprop CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 396 A 382 A 382 609 396 56 56 974.5041775813 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 -0.0235193229 0.000000 5.903298 0.000000 7.739057 3.578209 0.000000 6.853071 2.800390 2.256072 0.000000 6.786396 1.413538 2.371086 2.437910 0.000000 4.533292 1.373544 4.118139 3.229910 2.412617 0.000000 4.034912 2.341389 5.444344 4.190678 3.656335 1.406822 0.000000 4.025173 2.448348 3.887729 3.479164 2.869735 1.393293 2.434683 0.000000 8.169069 2.364249 3.084615 3.293597 1.527477 3.668453 4.683128 4.348933 0.000000 2.731268 3.618319 6.337657 5.120192 4.811935 2.402978 1.391682 2.780871 5.978361 0.000000 5.257691 2.730930 6.153994 4.694310 4.135967 2.520135 1.504958 3.806897 4.726766 2.531908 0.000000 2.728917 3.704194 5.086358 4.573437 4.264475 2.417452 2.814734 1.396115 5.734599 2.417170 4.319514 0.000000 1.762534 4.141493 6.185724 5.277945 5.050742 2.770795 2.420494 2.398419 6.412943 1.393776 3.811400 1.385114 0.000000 6.981361 2.429434 1.356403 1.199465 1.532059 3.048023 4.272431 3.170715 2.500115 5.269968 4.869914 4.444623 5.337397 0.000000 6.675800 2.075748 2.473444 3.216542 1.095586 2.673415 4.012808 2.707941 2.158381 4.998550 4.718771 4.050348 5.010248 2.148523 0.000000 8.471656 2.608663 3.545262 3.163851 2.158637 3.957566 4.767509 4.832338 1.091575 6.119313 4.550631 6.181147 6.713700 2.744294 3.062175 0.000000 8.290191 2.603826 4.018322 4.246080 2.149542 3.865300 4.735146 4.641468 1.090906 6.033694 4.651401 5.973097 6.552036 3.446796 2.482326 1.774665 0.000000 8.938151 3.319602 2.830956 3.659283 2.164213 4.531261 5.660234 4.984191 1.091214 6.904527 5.799468 6.377765 7.204346 2.737610 2.493672 1.781360 1.777949 0.000000 4.863906 2.742708 3.099976 3.294210 2.593305 2.163987 3.422401 1.081843 4.090391 3.862523 4.682696 2.135008 3.370193 2.722873 2.177838 4.716941 4.489327 4.509059 0.000000 2.856368 4.484958 7.358687 5.994992 5.764222 3.389419 2.145662 3.863955 6.826542 1.083165 2.742879 3.392344 2.146640 6.237803 6.009089 6.874224 6.820410 7.802265 4.945509 0.000000 5.929502 2.695527 5.834332 4.135290 3.978582 2.815485 2.149141 4.133806 4.430127 3.254690 1.093441 4.804675 4.442256 4.491829 4.770952 4.028733 4.532731 5.480285 4.890689 3.511898 0.000000 5.929541 2.704147 6.270230 5.094630 4.032252 2.832695 2.153517 4.154280 4.368263 3.252331 1.093740 4.819071 4.446676 5.053161 4.542743 4.267909 4.059270 5.452904 4.918277 3.501743 1.754539 0.000000 5.190298 3.810113 7.187876 5.625217 5.218736 3.428494 2.152881 4.586370 5.803300 2.635862 1.091069 4.830257 4.026490 5.895721 5.769251 5.581817 5.685827 6.880865 5.549617 2.391024 1.776088 1.774752 0.000000 2.871188 4.596312 5.354050 5.140504 4.928042 3.399608 3.896823 2.155702 6.430936 3.398596 5.401590 1.082105 2.147089 4.956467 4.558370 6.957583 6.711464 6.947310 2.458306 4.284854 5.864806 5.882137 5.892931 0.000000 8.075236 4.293603 0.969466 2.320101 3.213198 4.736003 5.994275 4.440497 3.882043 6.811403 6.712688 5.515731 6.605529 1.891891 3.410604 4.162580 4.879926 3.592461 3.682103 7.810179 6.300887 6.940813 7.706723 5.704501 0.000000 C10H11ClO3 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 0 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2759,-.8302,.0096;1.3415,.9543,-.3197;3.38,-1.9597,.0762;2.3717,-.7237,1.6716;2.4176,.0904,-.6259;.0625,.458,-.2529;-.9104,1.3911,.1494;-.2918,-.8533,-.563;3.6457,.9709,-.849;-2.2361,.9737,.2212;-.5014,2.7975,.4954;-1.6262,-1.2562,-.4847;-2.5869,-.3377,-.0949;2.6861,-.8842,.5253;2.2104,-.4891,-1.5323;3.8533,1.5537,.0503;3.4511,1.6562,-1.6751;4.5144,.3565,-1.091;.4497,-1.582,-.8624;-3.0032,1.6735,.5295;.2325,2.7964,1.3059;-.0252,3.2874,-.3587;-1.3632,3.3919,.8025;-1.9048,-2.2745,-.7223;3.5759,-2.5239,.8398; 1.1827531 0.3143738 0.2710958 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= 382 RedAO= T EigKep= 1.28D-06 NBF= 382 NBsUse= 381 1.00D-06 EigRej= 6.86D-07 NBFU= 381 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= 393 393 393 393 393 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1073.79806949309 -1073.79806949 1 1.070256020402e+03 -4.475421782982e+03 1.356887034829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605704423 LenY= 6605547166 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. PT361.600S Fri Sep 9 10:44:04 2022 -101.54936 -19.19598 -19.17100 -19.13919 -10.32714 -10.26717 -10.24594 -10.23352 -10.19478 -10.19014 -10.18965 -10.18957 -10.18750 -10.17101 -9.46388 -7.22845 -7.21868 -7.21848 -1.13757 -1.08983 -1.04851 -0.89422 -0.84790 -0.80909 -0.78581 -0.73503 -0.69958 -0.69729 -0.65085 -0.60674 -0.58810 -0.55316 -0.54453 -0.51088 -0.50392 -0.48628 -0.48157 -0.45640 -0.44628 -0.43389 -0.43134 -0.42235 -0.41671 -0.40777 -0.40461 -0.39055 -0.38475 -0.37106 -0.36897 -0.35217 -0.34623 -0.31741 -0.31345 -0.30273 -0.26467 -0.23016 -0.03349 -0.01979 -0.01394 -0.01148 0.00534 0.00908 0.01580 0.01930 0.03051 0.03529 0.04339 0.04809 0.05802 0.06084 0.06212 0.07019 0.07291 0.07687 0.08158 0.09109 0.09455 0.09539 0.09757 0.10855 0.11416 0.11995 0.12482 0.12776 0.13592 0.13834 0.14182 0.14318 0.14899 0.15715 0.16319 0.16591 0.17090 0.17746 0.18045 0.18098 0.18504 0.19247 0.19575 0.20079 0.20398 0.20571 0.21594 0.21701 0.21988 0.22472 0.22930 0.23636 0.23881 0.24516 0.25106 0.25335 0.26028 0.26561 0.27209 0.27298 0.27870 0.28785 0.29099 0.29784 0.30029 0.31051 0.31176 0.32216 0.32768 0.33207 0.33346 0.34243 0.35135 0.35351 0.36332 0.36809 0.37578 0.38421 0.40285 0.41171 0.42409 0.42967 0.43816 0.45412 0.45936 0.47176 0.48558 0.49224 0.50714 0.51337 0.52915 0.53425 0.54032 0.54867 0.55943 0.56445 0.57158 0.58220 0.59509 0.59606 0.61191 0.61586 0.62793 0.63679 0.63839 0.64791 0.65300 0.66548 0.67137 0.67899 0.69082 0.69442 0.70211 0.70371 0.71821 0.72302 0.73206 0.74234 0.75081 0.76224 0.77800 0.81984 0.83597 0.84997 0.85460 0.85874 0.85980 0.86639 0.87363 0.88206 0.90639 0.92315 0.93661 0.95078 0.95324 0.97351 0.99059 0.99220 1.00368 1.01995 1.02653 1.04238 1.05768 1.06489 1.08600 1.10228 1.11651 1.12740 1.15711 1.17305 1.18074 1.20300 1.21009 1.21965 1.22239 1.25407 1.26999 1.28259 1.28447 1.31479 1.32962 1.34168 1.35466 1.38189 1.42447 1.42908 1.45036 1.45871 1.47102 1.48185 1.50852 1.51986 1.52974 1.53956 1.54830 1.55368 1.56785 1.57059 1.58093 1.60119 1.60247 1.62077 1.62733 1.64266 1.66397 1.68214 1.68598 1.68902 1.72205 1.72724 1.74966 1.76459 1.79207 1.80292 1.80629 1.83546 1.84771 1.87385 1.88658 1.90694 1.91806 1.93272 1.95453 1.96367 1.97059 1.97893 1.99271 2.00589 2.02871 2.05130 2.06476 2.07722 2.09094 2.11535 2.13639 2.15612 2.19820 2.21579 2.24997 2.27707 2.29531 2.29895 2.30399 2.34141 2.37061 2.37266 2.39624 2.45346 2.46902 2.48019 2.51739 2.52798 2.54372 2.54715 2.55204 2.55586 2.56706 2.57627 2.60024 2.62243 2.65932 2.66310 2.66862 2.68436 2.71204 2.72899 2.74134 2.75337 2.77226 2.79645 2.80009 2.81400 2.82541 2.86096 2.87092 2.88346 2.89847 2.91110 2.94930 2.97297 2.99370 3.01739 3.03069 3.05065 3.06531 3.09532 3.13672 3.14767 3.17947 3.18277 3.20022 3.25608 3.26788 3.35824 3.36642 3.37634 3.40713 3.44021 3.56900 3.59243 3.60057 3.66903 3.75414 3.76895 3.78941 3.79926 3.79998 3.81857 3.86769 4.03043 4.04854 4.05405 4.14251 4.17349 4.23237 4.27428 4.35517 4.84812 4.97308 5.05910 5.08039 5.16843 5.35382 5.44854 5.58600 5.82975 5.84727 9.78422 23.55509 23.77366 23.81580 23.89910 23.92477 23.95265 23.98223 24.03739 24.09192 24.16420 25.83730 26.14020 26.60945 49.86474 49.97241 49.99882 215.77490 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 O O O C C C C C C C C C C H H H H H H H H H H H 0.365534 0.030077 -0.175189 -0.217626 0.066612 -0.693810 0.132700 0.314134 -0.722789 -0.487657 -0.531510 -0.833846 0.836481 0.073917 0.188542 0.176723 0.163805 0.165984 0.125992 0.135662 0.164766 0.155692 0.138916 0.145823 0.281070 -0.00000 3.4847 -0.1760 -1.4957 3.7962 -88.1499 -81.2961 -94.2995 -5.8944 -3.0583 0.0123 -0.2347 6.6190 -6.3843 -5.8944 -3.0583 0.0123 88.8736 -20.9744 -4.3620 15.6337 -3.4001 6.2915 6.1741 -1.1459 10.5862 -14.3144 -3729.5733 -948.3471 -336.8194 -87.2524 26.2508 -73.4477 -24.2863 -14.8078 -4.6210 -725.4461 -695.7185 -214.0029 -40.1047 36.9157 -5.6977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-09T00:00:00.000 0 Wavefunction mecoprop CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1073.7980695 RMSD=8.818e-09 Dipole=1.3775061,-0.0709322,-0.5727942 Quadrupole=-0.2790252,5.070463,-4.7914378,-4.1808877,-2.3942594,0.422471 PG=C01 [X(C10H11Cl1O3)] 0 -4.2063061159 -0.6980730146 -0.0992411095 0 1.4486540316 0.9868691958 -0.2762392687 0 3.4246553672 -1.9816247955 0.0187918316 0 2.4181675332 -0.7961646481 1.6532730188 0 2.5120475388 0.1158078742 -0.6056864032 0 0.1594952894 0.5136904352 -0.2480411019 0 -0.8007990799 1.447640075 0.1817499215 0 -0.2156918212 -0.7756046395 -0.6198182767 0 3.7599350166 0.9804957818 -0.7738479067 0 -2.1351537234 1.0539681793 0.2177804475 0 -0.3695725514 2.8292319712 0.5942392088 0 -1.5586072381 -1.1548907793 -0.5767286639 0 -2.5067211636 -0.2351902214 -0.1598700076 0 2.7455119357 -0.9130126722 0.5052711501 0 2.3063951192 -0.4195359205 -1.5391867493 0 3.9660798654 1.5194901605 0.1527182373 0 3.590181332 1.7047939208 -1.5717519835 0 4.6199404794 0.3600363214 -1.0310788333 0 0.5157400776 -1.505179057 -0.9409295354 0 -2.8928309713 1.7548702478 0.5462754623 0 0.3527394434 2.7783517726 1.4135616855 0 0.1279986025 3.3461609737 -0.2312756885 0 -1.2239732981 3.4268396227 0.9156359698 0 -1.853516821 -2.1561072771 -0.8622886301 0 3.5989390506 -2.5822153187 0.7595888655 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C10H11ClO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2063,-.6981,-.0992;1.4487,.9869,-.2762;3.4247,-1.9816,.0188;2.4182,-.7962,1.6533;2.512,.1158,-.6057;.1595,.5137,-.248;-.8008,1.4476,.1817;-.2157,-.7756,-.6198;3.7599,.9805,-.7738;-2.1352,1.054,.2178;-.3696,2.8292,.5942;-1.5586,-1.1549,-.5767;-2.5067,-.2352,-.1599;2.7455,-.913,.5053;2.3064,-.4195,-1.5392;3.9661,1.5195,.1527;3.5902,1.7048,-1.5718;4.6199,.36,-1.0311;.5157,-1.5052,-.9409;-2.8928,1.7549,.5463;.3527,2.7784,1.4136;.128,3.3462,-.2313;-1.224,3.4268,.9156;-1.8535,-2.1561,-.8623;3.5989,-2.5822,.7596; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/me #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum mecoprop CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 396 A 382 A 382 609 396 56 56 974.5041775813 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 -0.0235193229 0.000000 5.903298 0.000000 7.739057 3.578209 0.000000 6.853071 2.800390 2.256072 0.000000 6.786396 1.413538 2.371086 2.437910 0.000000 4.533292 1.373544 4.118139 3.229910 2.412617 0.000000 4.034912 2.341389 5.444344 4.190678 3.656335 1.406822 0.000000 4.025173 2.448348 3.887729 3.479164 2.869735 1.393293 2.434683 0.000000 8.169069 2.364249 3.084615 3.293597 1.527477 3.668453 4.683128 4.348933 0.000000 2.731268 3.618319 6.337657 5.120192 4.811935 2.402978 1.391682 2.780871 5.978361 0.000000 5.257691 2.730930 6.153994 4.694310 4.135967 2.520135 1.504958 3.806897 4.726766 2.531908 0.000000 2.728917 3.704194 5.086358 4.573437 4.264475 2.417452 2.814734 1.396115 5.734599 2.417170 4.319514 0.000000 1.762534 4.141493 6.185724 5.277945 5.050742 2.770795 2.420494 2.398419 6.412943 1.393776 3.811400 1.385114 0.000000 6.981361 2.429434 1.356403 1.199465 1.532059 3.048023 4.272431 3.170715 2.500115 5.269968 4.869914 4.444623 5.337397 0.000000 6.675800 2.075748 2.473444 3.216542 1.095586 2.673415 4.012808 2.707941 2.158381 4.998550 4.718771 4.050348 5.010248 2.148523 0.000000 8.471656 2.608663 3.545262 3.163851 2.158637 3.957566 4.767509 4.832338 1.091575 6.119313 4.550631 6.181147 6.713700 2.744294 3.062175 0.000000 8.290191 2.603826 4.018322 4.246080 2.149542 3.865300 4.735146 4.641468 1.090906 6.033694 4.651401 5.973097 6.552036 3.446796 2.482326 1.774665 0.000000 8.938151 3.319602 2.830956 3.659283 2.164213 4.531261 5.660234 4.984191 1.091214 6.904527 5.799468 6.377765 7.204346 2.737610 2.493672 1.781360 1.777949 0.000000 4.863906 2.742708 3.099976 3.294210 2.593305 2.163987 3.422401 1.081843 4.090391 3.862523 4.682696 2.135008 3.370193 2.722873 2.177838 4.716941 4.489327 4.509059 0.000000 2.856368 4.484958 7.358687 5.994992 5.764222 3.389419 2.145662 3.863955 6.826542 1.083165 2.742879 3.392344 2.146640 6.237803 6.009089 6.874224 6.820410 7.802265 4.945509 0.000000 5.929502 2.695527 5.834332 4.135290 3.978582 2.815485 2.149141 4.133806 4.430127 3.254690 1.093441 4.804675 4.442256 4.491829 4.770952 4.028733 4.532731 5.480285 4.890689 3.511898 0.000000 5.929541 2.704147 6.270230 5.094630 4.032252 2.832695 2.153517 4.154280 4.368263 3.252331 1.093740 4.819071 4.446676 5.053161 4.542743 4.267909 4.059270 5.452904 4.918277 3.501743 1.754539 0.000000 5.190298 3.810113 7.187876 5.625217 5.218736 3.428494 2.152881 4.586370 5.803300 2.635862 1.091069 4.830257 4.026490 5.895721 5.769251 5.581817 5.685827 6.880865 5.549617 2.391024 1.776088 1.774752 0.000000 2.871188 4.596312 5.354050 5.140504 4.928042 3.399608 3.896823 2.155702 6.430936 3.398596 5.401590 1.082105 2.147089 4.956467 4.558370 6.957583 6.711464 6.947310 2.458306 4.284854 5.864806 5.882137 5.892931 0.000000 8.075236 4.293603 0.969466 2.320101 3.213198 4.736003 5.994275 4.440497 3.882043 6.811403 6.712688 5.515731 6.605529 1.891891 3.410604 4.162580 4.879926 3.592461 3.682103 7.810179 6.300887 6.940813 7.706723 5.704501 0.000000 C10H11ClO3 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 0 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2759,-.8302,.0096;1.3415,.9543,-.3197;3.38,-1.9597,.0762;2.3717,-.7237,1.6716;2.4176,.0904,-.6259;.0625,.458,-.2529;-.9104,1.3911,.1494;-.2918,-.8533,-.563;3.6457,.9709,-.849;-2.2361,.9737,.2212;-.5014,2.7975,.4954;-1.6262,-1.2562,-.4847;-2.5869,-.3377,-.0949;2.6861,-.8842,.5253;2.2104,-.4891,-1.5323;3.8533,1.5537,.0503;3.4511,1.6562,-1.6751;4.5144,.3565,-1.091;.4497,-1.582,-.8624;-3.0032,1.6735,.5295;.2325,2.7964,1.3059;-.0252,3.2874,-.3587;-1.3632,3.3919,.8025;-1.9048,-2.2745,-.7223;3.5759,-2.5239,.8398; 1.1827531 0.3143738 0.2710958 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= 382 RedAO= T EigKep= 1.28D-06 NBF= 382 NBsUse= 381 1.00D-06 EigRej= 6.86D-07 NBFU= 381 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= 393 393 393 393 393 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1073.79806949309 -1073.79806949 1 1.070256020402e+03 -4.475421782982e+03 1.356887034829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605704423 LenY= 6605547166 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 4.6238 268.14 0.0173 0.000 55 59 -0.15151 56 57 0.68511 -1073.62814674 2 Singlet-A 4.9777 249.08 0.0147 0.000 55 59 -0.23984 56 58 0.64711 56 60 -0.10856 3 Singlet-A 5.3364 232.34 0.0033 0.000 56 58 0.11839 56 60 0.65810 56 62 -0.20480 4 Singlet-A 5.4700 226.66 0.1218 0.000 55 57 0.32553 56 59 0.60864 5 Singlet-A 5.6496 219.46 0.0009 0.000 56 60 0.16115 56 61 -0.19624 56 62 0.56252 56 63 -0.17988 56 64 0.23016 6 Singlet-A 5.7228 216.65 0.0096 0.000 52 57 -0.18969 52 58 0.10820 54 57 0.51707 54 58 -0.27862 54 60 0.12735 56 61 -0.18791 56 62 -0.13258 7 Singlet-A 5.7436 215.87 0.0021 0.000 54 57 0.18830 56 61 0.61969 56 62 0.17730 8 Singlet-A 5.7749 214.69 0.0959 0.000 55 57 0.54400 55 58 -0.36195 56 59 -0.23144 9 Singlet-A 5.9918 206.92 0.0005 0.000 56 61 -0.14643 56 62 0.25561 56 63 0.49173 56 64 -0.39683 10 Singlet-A 6.0984 203.31 0.0096 0.000 56 63 0.44411 56 64 0.51943 PT13005.500S Fri Sep 9 10:57:39 2022 -101.54936 -19.19598 -19.17100 -19.13919 -10.32714 -10.26717 -10.24594 -10.23352 -10.19478 -10.19014 -10.18965 -10.18957 -10.18750 -10.17101 -9.46388 -7.22845 -7.21868 -7.21848 -1.13757 -1.08983 -1.04851 -0.89422 -0.84790 -0.80909 -0.78581 -0.73503 -0.69958 -0.69729 -0.65085 -0.60674 -0.58810 -0.55316 -0.54453 -0.51088 -0.50392 -0.48628 -0.48157 -0.45640 -0.44628 -0.43389 -0.43134 -0.42235 -0.41671 -0.40777 -0.40461 -0.39055 -0.38475 -0.37106 -0.36897 -0.35217 -0.34623 -0.31741 -0.31345 -0.30273 -0.26467 -0.23016 -0.03349 -0.01979 -0.01394 -0.01148 0.00534 0.00908 0.01580 0.01930 0.03051 0.03529 0.04339 0.04809 0.05802 0.06084 0.06212 0.07019 0.07291 0.07687 0.08158 0.09109 0.09455 0.09539 0.09757 0.10855 0.11416 0.11995 0.12482 0.12776 0.13592 0.13834 0.14182 0.14318 0.14899 0.15715 0.16319 0.16591 0.17090 0.17746 0.18045 0.18098 0.18504 0.19247 0.19575 0.20079 0.20398 0.20571 0.21594 0.21701 0.21988 0.22472 0.22930 0.23636 0.23881 0.24516 0.25106 0.25335 0.26028 0.26561 0.27209 0.27298 0.27870 0.28785 0.29099 0.29784 0.30029 0.31051 0.31176 0.32216 0.32768 0.33207 0.33346 0.34243 0.35135 0.35351 0.36332 0.36809 0.37578 0.38421 0.40285 0.41171 0.42409 0.42967 0.43816 0.45412 0.45936 0.47176 0.48558 0.49224 0.50714 0.51337 0.52915 0.53425 0.54032 0.54867 0.55943 0.56445 0.57158 0.58220 0.59509 0.59606 0.61191 0.61586 0.62793 0.63679 0.63839 0.64791 0.65300 0.66548 0.67137 0.67899 0.69082 0.69442 0.70211 0.70371 0.71821 0.72302 0.73206 0.74234 0.75081 0.76224 0.77800 0.81984 0.83597 0.84997 0.85460 0.85874 0.85980 0.86639 0.87363 0.88206 0.90639 0.92315 0.93661 0.95078 0.95324 0.97351 0.99059 0.99220 1.00368 1.01995 1.02653 1.04238 1.05768 1.06489 1.08600 1.10228 1.11651 1.12740 1.15711 1.17305 1.18074 1.20300 1.21009 1.21965 1.22239 1.25407 1.26999 1.28259 1.28447 1.31479 1.32962 1.34168 1.35466 1.38189 1.42447 1.42908 1.45036 1.45871 1.47102 1.48185 1.50852 1.51986 1.52974 1.53956 1.54830 1.55368 1.56785 1.57059 1.58093 1.60119 1.60247 1.62077 1.62733 1.64266 1.66397 1.68214 1.68598 1.68902 1.72205 1.72724 1.74966 1.76459 1.79207 1.80292 1.80629 1.83546 1.84771 1.87385 1.88658 1.90694 1.91806 1.93272 1.95453 1.96367 1.97059 1.97893 1.99271 2.00589 2.02871 2.05130 2.06476 2.07722 2.09094 2.11535 2.13639 2.15612 2.19820 2.21579 2.24997 2.27707 2.29531 2.29895 2.30399 2.34141 2.37061 2.37266 2.39624 2.45346 2.46902 2.48019 2.51739 2.52798 2.54372 2.54715 2.55204 2.55586 2.56706 2.57627 2.60024 2.62243 2.65932 2.66310 2.66862 2.68436 2.71204 2.72899 2.74134 2.75337 2.77226 2.79645 2.80009 2.81400 2.82541 2.86096 2.87092 2.88346 2.89847 2.91110 2.94930 2.97297 2.99370 3.01739 3.03069 3.05065 3.06531 3.09532 3.13672 3.14767 3.17947 3.18277 3.20022 3.25608 3.26788 3.35824 3.36642 3.37634 3.40713 3.44021 3.56900 3.59243 3.60057 3.66903 3.75414 3.76895 3.78941 3.79926 3.79998 3.81857 3.86769 4.03043 4.04854 4.05405 4.14251 4.17349 4.23237 4.27428 4.35517 4.84812 4.97308 5.05910 5.08039 5.16843 5.35382 5.44854 5.58600 5.82975 5.84727 9.78422 23.55509 23.77366 23.81580 23.89910 23.92477 23.95265 23.98223 24.03739 24.09192 24.16420 25.83730 26.14020 26.60945 49.86474 49.97241 49.99882 215.77490 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 O O O C C C C C C C C C C H H H H H H H H H H H 0.365534 0.030077 -0.175189 -0.217626 0.066612 -0.693810 0.132700 0.314134 -0.722789 -0.487657 -0.531510 -0.833846 0.836481 0.073917 0.188542 0.176723 0.163805 0.165984 0.125992 0.135662 0.164766 0.155692 0.138916 0.145823 0.281070 -0.00000 3.4847 -0.1760 -1.4957 3.7962 -88.1499 -81.2961 -94.2995 -5.8944 -3.0583 0.0123 -0.2347 6.6190 -6.3843 -5.8944 -3.0583 0.0123 88.8736 -20.9744 -4.3620 15.6337 -3.4001 6.2915 6.1741 -1.1459 10.5862 -14.3144 -3729.5733 -948.3471 -336.8194 -87.2524 26.2508 -73.4477 -24.2863 -14.8078 -4.6210 -725.4461 -695.7185 -214.0029 -40.1047 36.9157 -5.6977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-09T00:00:00.000 0 Electronic spectrum mecoprop CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1073.7980695 RMSD=9.272e-09 PG=C01[X(C10H11Cl1O3)] 0 -4.2063061159 -0.6980730146 -0.0992411095 0 1.4486540316 0.9868691958 -0.2762392687 0 3.4246553672 -1.9816247955 0.0187918316 0 2.4181675332 -0.7961646481 1.6532730188 0 2.5120475388 0.1158078742 -0.6056864032 0 0.1594952894 0.5136904352 -0.2480411019 0 -0.8007990799 1.447640075 0.1817499215 0 -0.2156918212 -0.7756046395 -0.6198182767 0 3.7599350166 0.9804957818 -0.7738479067 0 -2.1351537234 1.0539681793 0.2177804475 0 -0.3695725514 2.8292319712 0.5942392088 0 -1.5586072381 -1.1548907793 -0.5767286639 0 -2.5067211636 -0.2351902214 -0.1598700076 0 2.7455119357 -0.9130126722 0.5052711501 0 2.3063951192 -0.4195359205 -1.5391867493 0 3.9660798654 1.5194901605 0.1527182373 0 3.590181332 1.7047939208 -1.5717519835 0 4.6199404794 0.3600363214 -1.0310788333 0 0.5157400776 -1.505179057 -0.9409295354 0 -2.8928309713 1.7548702478 0.5462754623 0 0.3527394434 2.7783517726 1.4135616855 0 0.1279986025 3.3461609737 -0.2312756885 0 -1.2239732981 3.4268396227 0.9156359698 0 -1.853516821 -2.1561072771 -0.8622886301 0 3.5989390506 -2.5822153187 0.7595888655 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C10H11ClO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2063,-.6981,-.0992;1.4487,.9869,-.2762;3.4247,-1.9816,.0188;2.4182,-.7962,1.6533;2.512,.1158,-.6057;.1595,.5137,-.248;-.8008,1.4476,.1817;-.2157,-.7756,-.6198;3.7599,.9805,-.7738;-2.1352,1.054,.2178;-.3696,2.8292,.5942;-1.5586,-1.1549,-.5767;-2.5067,-.2352,-.1599;2.7455,-.913,.5053;2.3064,-.4195,-1.5392;3.9661,1.5195,.1527;3.5902,1.7048,-1.5718;4.6199,.36,-1.0311;.5157,-1.5052,-.9409;-2.8928,1.7549,.5463;.3527,2.7784,1.4136;.128,3.3462,-.2313;-1.224,3.4268,.9156;-1.8535,-2.1561,-.8623;3.5989,-2.5822,.7596; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/me #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point mecoprop CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 737 A 653 A 653 950 737 56 56 974.5041775813 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 -0.0235193229 0.000000 5.903298 0.000000 7.739057 3.578209 0.000000 6.853071 2.800390 2.256072 0.000000 6.786396 1.413538 2.371086 2.437910 0.000000 4.533292 1.373544 4.118139 3.229910 2.412617 0.000000 4.034912 2.341389 5.444344 4.190678 3.656335 1.406822 0.000000 4.025173 2.448348 3.887729 3.479164 2.869735 1.393293 2.434683 0.000000 8.169069 2.364249 3.084615 3.293597 1.527477 3.668453 4.683128 4.348933 0.000000 2.731268 3.618319 6.337657 5.120192 4.811935 2.402978 1.391682 2.780871 5.978361 0.000000 5.257691 2.730930 6.153994 4.694310 4.135967 2.520135 1.504958 3.806897 4.726766 2.531908 0.000000 2.728917 3.704194 5.086358 4.573437 4.264475 2.417452 2.814734 1.396115 5.734599 2.417170 4.319514 0.000000 1.762534 4.141493 6.185724 5.277945 5.050742 2.770795 2.420494 2.398419 6.412943 1.393776 3.811400 1.385114 0.000000 6.981361 2.429434 1.356403 1.199465 1.532059 3.048023 4.272431 3.170715 2.500115 5.269968 4.869914 4.444623 5.337397 0.000000 6.675800 2.075748 2.473444 3.216542 1.095586 2.673415 4.012808 2.707941 2.158381 4.998550 4.718771 4.050348 5.010248 2.148523 0.000000 8.471656 2.608663 3.545262 3.163851 2.158637 3.957566 4.767509 4.832338 1.091575 6.119313 4.550631 6.181147 6.713700 2.744294 3.062175 0.000000 8.290191 2.603826 4.018322 4.246080 2.149542 3.865300 4.735146 4.641468 1.090906 6.033694 4.651401 5.973097 6.552036 3.446796 2.482326 1.774665 0.000000 8.938151 3.319602 2.830956 3.659283 2.164213 4.531261 5.660234 4.984191 1.091214 6.904527 5.799468 6.377765 7.204346 2.737610 2.493672 1.781360 1.777949 0.000000 4.863906 2.742708 3.099976 3.294210 2.593305 2.163987 3.422401 1.081843 4.090391 3.862523 4.682696 2.135008 3.370193 2.722873 2.177838 4.716941 4.489327 4.509059 0.000000 2.856368 4.484958 7.358687 5.994992 5.764222 3.389419 2.145662 3.863955 6.826542 1.083165 2.742879 3.392344 2.146640 6.237803 6.009089 6.874224 6.820410 7.802265 4.945509 0.000000 5.929502 2.695527 5.834332 4.135290 3.978582 2.815485 2.149141 4.133806 4.430127 3.254690 1.093441 4.804675 4.442256 4.491829 4.770952 4.028733 4.532731 5.480285 4.890689 3.511898 0.000000 5.929541 2.704147 6.270230 5.094630 4.032252 2.832695 2.153517 4.154280 4.368263 3.252331 1.093740 4.819071 4.446676 5.053161 4.542743 4.267909 4.059270 5.452904 4.918277 3.501743 1.754539 0.000000 5.190298 3.810113 7.187876 5.625217 5.218736 3.428494 2.152881 4.586370 5.803300 2.635862 1.091069 4.830257 4.026490 5.895721 5.769251 5.581817 5.685827 6.880865 5.549617 2.391024 1.776088 1.774752 0.000000 2.871188 4.596312 5.354050 5.140504 4.928042 3.399608 3.896823 2.155702 6.430936 3.398596 5.401590 1.082105 2.147089 4.956467 4.558370 6.957583 6.711464 6.947310 2.458306 4.284854 5.864806 5.882137 5.892931 0.000000 8.075236 4.293603 0.969466 2.320101 3.213198 4.736003 5.994275 4.440497 3.882043 6.811403 6.712688 5.515731 6.605529 1.891891 3.410604 4.162580 4.879926 3.592461 3.682103 7.810179 6.300887 6.940813 7.706723 5.704501 0.000000 C10H11ClO3 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 0 203.55819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;3;4;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2759,-.8302,.0096;1.3415,.9543,-.3197;3.38,-1.9597,.0762;2.3717,-.7237,1.6716;2.4176,.0904,-.6259;.0625,.458,-.2529;-.9104,1.3911,.1494;-.2918,-.8533,-.563;3.6457,.9709,-.849;-2.2361,.9737,.2212;-.5014,2.7975,.4954;-1.6262,-1.2562,-.4847;-2.5869,-.3377,-.0949;2.6861,-.8842,.5253;2.2104,-.4891,-1.5323;3.8533,1.5537,.0503;3.4511,1.6562,-1.6751;4.5144,.3565,-1.091;.4497,-1.582,-.8624;-3.0032,1.6735,.5295;.2325,2.7964,1.3059;-.0252,3.2874,-.3587;-1.3632,3.3919,.8025;-1.9048,-2.2745,-.7223;3.5759,-2.5239,.8398; 1.1827531 0.3143738 0.2710958 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= 653 RedAO= T EigKep= 1.13D-06 NBF= 653 NBsUse= 650 1.00D-06 EigRej= 8.99D-07 NBFU= 650 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= 734 734 734 734 734 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1073.80126115164 -1073.84583197060 -0.044570818963 -1073.84576393423 0.000068036368 -1073.84611183637 -0.000347902137 -1073.84615082242 -0.000038986054 -1073.84615500490 -0.000004182480 -1073.84615583387 -0.000000828965 -1073.84615585795 -0.000000024078 -1073.84615586171 -0.000000003763 -1073.84615586264 -0.000000000932 -1073.84615586265 -0.000000000007 -1073.84615586262 0.000000000030 -1073.84615586260 0.000000000021 -1073.84615586 13 1.070046406116e+03 -4.475491194702e+03 1.357117974466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604923891 LenY= 6604379985 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. PT13509.100S Fri Sep 9 11:11:45 2022 -101.54737 -19.19478 -19.17085 -19.13658 -10.32343 -10.26480 -10.24414 -10.23148 -10.19354 -10.18834 -10.18828 -10.18782 -10.18592 -10.16999 -9.46198 -7.22582 -7.21718 -7.21695 -1.13287 -1.08680 -1.04397 -0.89144 -0.84540 -0.80712 -0.78424 -0.73316 -0.69799 -0.69582 -0.64839 -0.60477 -0.58622 -0.55115 -0.54268 -0.50921 -0.50226 -0.48455 -0.47962 -0.45481 -0.44541 -0.43347 -0.42985 -0.42130 -0.41605 -0.40753 -0.40363 -0.39015 -0.38363 -0.36973 -0.36835 -0.35086 -0.34543 -0.31694 -0.31250 -0.30136 -0.26446 -0.22975 -0.03298 -0.01957 -0.01485 -0.01133 0.00457 0.00741 0.01496 0.01826 0.02951 0.03397 0.04171 0.04640 0.05699 0.05943 0.06125 0.06725 0.07171 0.07527 0.07960 0.08996 0.09291 0.09417 0.09699 0.10651 0.11146 0.11816 0.12233 0.12504 0.13218 0.13672 0.13875 0.14174 0.14621 0.15342 0.15913 0.16169 0.16797 0.17274 0.17657 0.17725 0.18042 0.18785 0.19119 0.19399 0.19889 0.20112 0.20766 0.21233 0.21423 0.21729 0.22204 0.22840 0.23086 0.23851 0.24223 0.24562 0.25255 0.25692 0.26139 0.26673 0.27169 0.27677 0.27978 0.28060 0.28927 0.29377 0.29677 0.30324 0.30697 0.30993 0.31155 0.31869 0.32313 0.32748 0.33270 0.34056 0.34431 0.34854 0.35416 0.35666 0.36399 0.36999 0.37712 0.38338 0.38714 0.39368 0.39832 0.41011 0.41471 0.42375 0.42840 0.43714 0.44476 0.44860 0.45377 0.45853 0.46249 0.46855 0.47643 0.48512 0.48716 0.49793 0.50205 0.50526 0.51582 0.52192 0.52756 0.53591 0.54069 0.54447 0.55487 0.55656 0.56270 0.56789 0.57322 0.57814 0.58619 0.58979 0.59716 0.60142 0.60868 0.61195 0.61979 0.62760 0.63700 0.63791 0.64465 0.64744 0.65115 0.65603 0.66794 0.67840 0.68438 0.68632 0.69388 0.69800 0.71041 0.71858 0.72477 0.73775 0.73849 0.74350 0.75210 0.77014 0.77956 0.78421 0.79602 0.80237 0.80944 0.81470 0.82348 0.83287 0.84202 0.85916 0.87485 0.88052 0.88234 0.89566 0.90440 0.91194 0.92512 0.93030 0.93661 0.94452 0.95349 0.96835 0.97415 0.97823 0.97905 0.99741 1.01095 1.01413 1.02518 1.03527 1.03847 1.06031 1.06660 1.07250 1.08012 1.08214 1.09136 1.10045 1.10825 1.11875 1.12083 1.12903 1.13362 1.13877 1.14813 1.15059 1.15639 1.16331 1.16740 1.17424 1.18775 1.19181 1.20365 1.20799 1.21223 1.22473 1.23216 1.24159 1.24499 1.25299 1.25550 1.25908 1.26700 1.27275 1.27728 1.28269 1.29073 1.31002 1.31273 1.31670 1.32205 1.33380 1.34090 1.34605 1.35589 1.36496 1.37565 1.37645 1.38712 1.39756 1.40201 1.41212 1.42045 1.42627 1.43294 1.44442 1.45430 1.45965 1.47147 1.48174 1.48891 1.50110 1.50691 1.51404 1.53349 1.53532 1.54316 1.55069 1.56903 1.57596 1.59882 1.60794 1.61240 1.62197 1.63150 1.63976 1.66911 1.67633 1.69805 1.70773 1.72668 1.74397 1.74897 1.76769 1.78061 1.79509 1.79689 1.81993 1.83095 1.84563 1.85233 1.86710 1.88664 1.90317 1.92009 1.93844 1.94871 1.95807 1.98176 2.01341 2.03131 2.03237 2.04535 2.06211 2.07092 2.07934 2.08219 2.08844 2.10134 2.11472 2.13187 2.13722 2.14656 2.16406 2.17699 2.19013 2.21380 2.21551 2.22631 2.23759 2.25990 2.28282 2.29765 2.29994 2.33105 2.34835 2.36322 2.38494 2.39909 2.41305 2.42659 2.44610 2.47163 2.50336 2.52290 2.53988 2.54575 2.58169 2.62495 2.63948 2.65515 2.71328 2.72531 2.73395 2.75485 2.77214 2.78226 2.78676 2.79777 2.81902 2.84001 2.85264 2.85627 2.85778 2.86242 2.87329 2.88878 2.89578 2.90153 2.90939 2.91964 2.92162 2.94763 2.95090 2.95462 2.96156 2.97559 2.99891 3.01916 3.02261 3.03613 3.06995 3.07207 3.07860 3.10177 3.11787 3.12507 3.14318 3.16943 3.17776 3.19103 3.19598 3.22371 3.22866 3.24359 3.24951 3.25622 3.26242 3.27153 3.29372 3.29442 3.30438 3.30922 3.32296 3.33853 3.35048 3.35962 3.36852 3.38582 3.41257 3.43169 3.44098 3.44724 3.45872 3.47738 3.50191 3.52347 3.52763 3.54123 3.55645 3.56773 3.59078 3.59864 3.60877 3.61951 3.64415 3.65747 3.67228 3.68075 3.68997 3.71378 3.73224 3.74854 3.75618 3.76818 3.80992 3.82216 3.83592 3.85376 3.88505 3.89782 3.91657 3.92959 3.95550 3.97463 3.99280 4.01645 4.03704 4.06148 4.08605 4.12394 4.13444 4.15373 4.15678 4.18877 4.21090 4.23192 4.23978 4.27107 4.28323 4.28854 4.29553 4.30740 4.31625 4.32015 4.33199 4.35152 4.36625 4.37605 4.38899 4.40523 4.41780 4.44919 4.46763 4.46970 4.48387 4.49962 4.52270 4.54457 4.54644 4.55444 4.58744 4.59797 4.61330 4.63507 4.66084 4.66567 4.69250 4.72625 4.73604 4.77053 4.80016 4.80960 4.87133 4.94366 4.95514 5.03324 5.04813 5.09018 5.10314 5.16260 5.16385 5.16746 5.19776 5.24362 5.27544 5.27625 5.30430 5.35365 5.37557 5.40155 5.40749 5.43451 5.46263 5.48021 5.48231 5.50987 5.54224 5.57528 5.57889 5.61142 5.62227 5.67184 5.72127 5.76137 5.78541 5.79493 5.79725 5.82652 5.87402 5.87885 5.90924 5.92479 5.94719 5.97235 6.00776 6.02932 6.13086 6.28183 6.34922 6.43808 6.59047 6.65720 6.81102 6.85344 6.91151 7.06088 7.10607 7.12980 7.15959 7.18127 7.18961 7.20664 7.21951 7.26681 7.27273 7.30277 7.30584 7.32145 7.34964 7.36001 7.37963 7.42930 7.44974 7.46844 7.48475 7.49440 7.58943 7.59524 7.61119 7.63357 7.65274 7.68294 7.74440 7.78116 7.85644 7.86632 7.89665 7.92928 7.93198 7.95144 7.99364 8.07977 8.11723 8.14970 8.19259 8.22507 8.28409 8.30067 8.33739 8.36380 8.44184 8.48032 8.61239 8.63435 8.76934 9.38794 10.04315 14.34491 14.38213 14.39711 14.43832 14.45669 14.46796 14.54810 14.59060 14.68895 14.72535 14.86206 15.01559 15.07460 15.16614 15.22023 24.01097 24.30740 24.44244 24.47287 24.95336 24.97588 25.04454 25.36456 25.40074 25.78170 26.06048 26.99214 28.11514 50.16522 50.28878 50.49340 216.05424 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 O O O C C C C C C C C C C H H H H H H H H H H H -0.276978 -0.701217 -0.542641 -0.729650 0.236641 0.496114 0.305460 -0.202770 -0.481793 -0.311430 -0.445896 -0.652378 0.591746 0.901107 0.186668 0.171315 0.148753 0.164180 0.150054 0.134003 0.164592 0.160474 0.127842 0.147634 0.258168 -0.00000 3.4840 -0.1133 -1.5372 3.8098 -88.1303 -81.2391 -93.9261 -5.8045 -3.2512 0.0889 -0.3652 6.5261 -6.1609 -5.8045 -3.2512 0.0889 89.2685 -21.1934 -4.1970 15.9415 -3.4596 5.2875 5.8197 -1.1648 10.1543 -13.5233 -3726.8379 -949.4143 -335.2670 -88.9710 23.4241 -73.3035 -24.0673 -14.2658 -4.6134 -723.9016 -694.0033 -213.8992 -38.0911 35.6152 -5.6404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-09T00:00:00.000 0 Single Point mecoprop CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1073.8461559 RMSD=2.669e-09 Dipole=1.377961,-0.0455593,-0.588041 Quadrupole=-0.3693394,4.9939414,-4.6246019,-4.1081524,-2.537173,0.4727027 PG=C01 [X(C10H11Cl1O3)] 0 -4.2063061159 -0.6980730146 -0.0992411095 0 1.4486540316 0.9868691958 -0.2762392687 0 3.4246553672 -1.9816247955 0.0187918316 0 2.4181675332 -0.7961646481 1.6532730188 0 2.5120475388 0.1158078742 -0.6056864032 0 0.1594952894 0.5136904352 -0.2480411019 0 -0.8007990799 1.447640075 0.1817499215 0 -0.2156918212 -0.7756046395 -0.6198182767 0 3.7599350166 0.9804957818 -0.7738479067 0 -2.1351537234 1.0539681793 0.2177804475 0 -0.3695725514 2.8292319712 0.5942392088 0 -1.5586072381 -1.1548907793 -0.5767286639 0 -2.5067211636 -0.2351902214 -0.1598700076 0 2.7455119357 -0.9130126722 0.5052711501 0 2.3063951192 -0.4195359205 -1.5391867493 0 3.9660798654 1.5194901605 0.1527182373 0 3.590181332 1.7047939208 -1.5717519835 0 4.6199404794 0.3600363214 -1.0310788333 0 0.5157400776 -1.505179057 -0.9409295354 0 -2.8928309713 1.7548702478 0.5462754623 0 0.3527394434 2.7783517726 1.4135616855 0 0.1279986025 3.3461609737 -0.2312756885 0 -1.2239732981 3.4268396227 0.9156359698 0 -1.853516821 -2.1561072771 -0.8622886301 0 3.5989390506 -2.5822153187 0.7595888655