Gaussian 16 GINC-DUBNIO APULGAR Optimization dichlorprop CONF1 gas EM64L-G16RevC.01 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 60 60 372 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(C9H8Cl2O3)] C1[X(C9H8Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 227.00049999999987 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3579,2.7526,-.4158;4.0923,-1.0779,.0516;-1.4731,.7103,.353;-2.4477,-.738,-1.6448;-3.3162,-2.239,-.2324;-2.5407,-.1514,.653;-.223,.2218,.301;-3.7779,.7124,.8401;.7816,1.1241,-.0605;.1401,-1.0883,.5898;-2.8014,-1.1766,-.4433;2.1031,.7299,-.1369;1.4658,-1.4919,.5139;2.4408,-.5839,.151;-2.3534,-.709,1.5783;-4.6332,.0905,1.0986;-4.0105,1.2697,-.0664;-3.6151,1.4229,1.649;-.5966,-1.8247,.8814;2.8618,1.4455,-.42;1.7278,-2.5156,.7402;-2.6538,-1.4217,-2.2965; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4122243/Gau-60628.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4122243/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/dichl #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 dichlorprop CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 9 14 6 7 11 22 11 8 11 15 9 10 16 17 18 12 13 19 14 20 14 21 1.7198 1.7267 1.4044 1.3431 1.327 0.9667 1.1993 1.5206 1.5234 1.0964 1.398 1.3898 1.0886 1.0892 1.0888 1.3811 1.3878 1.0816 1.3867 1.0807 1.3809 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 3 3 3 8 8 11 3 3 9 6 6 6 16 16 17 1 1 7 7 7 13 4 4 5 9 9 14 10 10 14 2 2 12 3 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 22 8 11 15 11 15 15 9 10 10 16 17 18 17 18 18 7 12 12 13 19 19 5 6 6 14 20 20 14 21 21 12 13 13 119.5147 108.6515 107.2346 112.9079 111.2516 109.3673 108.9075 107.1167 116.3668 125.3066 118.3226 110.1164 111.2225 109.9007 108.7946 108.2939 108.4429 119.182 119.6411 121.1768 120.8165 121.3167 117.8667 124.5033 112.5555 122.8867 119.4692 119.8163 120.7144 119.8459 119.7104 120.4437 119.4752 120.1566 120.3681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 22 22 3 3 3 11 11 11 15 15 15 3 3 8 8 15 15 3 3 10 10 3 3 9 9 1 1 7 7 7 7 19 19 9 9 20 20 10 10 21 21 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 7 7 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 11 15 9 10 5 6 16 17 18 16 17 18 16 17 18 4 5 4 5 4 5 1 12 1 12 13 19 13 19 14 20 14 20 14 21 14 21 2 13 2 13 2 12 2 12 171.8374 -67.6298 52.8462 177.2872 -3.465 -1.4323 -178.8062 -178.685 60.631 -59.4687 58.5605 -62.1234 177.7768 -58.1939 -178.8779 61.0223 -28.4279 154.1493 90.8791 -86.5437 -151.2391 31.3381 -0.4349 179.5932 -179.7376 0.2905 -179.5859 0.3237 -0.3515 179.5581 179.9721 -0.0648 -0.0561 179.9069 0.1799 -179.868 -179.7327 0.2194 179.8449 -0.124 -0.1178 179.9133 -179.9055 0.0631 0.1427 -179.8886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 386 A 372 A 602 386 1087.3338573054 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 372 RedAO= T EigKep= 1.49D-06 NBF= 372 NBsUse= 371 1.00D-06 EigRej= 8.04D-07 NBFU= 371 Berny optimization. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00473 0.01749 0.02163 0.02223 0.02232 0.02254 0.02275 0.02288 0.02301 0.02306 0.02319 0.02646 0.03152 0.04598 0.05373 0.05761 0.05808 0.05899 0.07559 0.14910 0.15788 0.15998 0.16016 0.16038 0.16103 0.16180 0.18176 0.19490 0.20676 0.22374 0.23822 0.24719 0.24881 0.24972 0.25096 0.26819 0.28617 0.30073 0.30590 0.33002 0.34200 0.34934 0.34945 0.35100 0.35311 0.35907 0.35958 0.37412 0.43395 0.43909 0.46686 0.47428 0.48610 0.49136 0.52735 0.54044 0.57994 0.60649 1.04741 -1.11504895e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.30477 3.32152 2.68737 2.57045 2.54060 1.83207 2.27716 2.88339 2.89396 2.06826 2.65612 2.64010 2.06254 2.06198 2.06133 2.62277 2.63455 2.04405 2.63081 2.04319 2.62122 2.04457 2.09086 1.87956 1.85839 1.97948 1.93234 1.91396 1.92172 1.85850 2.03544 2.18137 2.06637 1.92262 1.91984 1.90583 1.91095 1.90525 1.89911 2.08979 2.07975 2.11365 2.10984 2.10627 2.06708 2.16671 1.96778 2.14783 2.08192 2.09259 2.10867 2.08623 2.09686 2.10010 2.08129 2.09353 2.10836 3.00699 -1.16967 0.91821 3.11271 -0.03379 -0.01752 -3.11557 -3.13797 1.03712 -1.04581 0.99711 -1.11098 3.08927 -1.04232 3.13277 1.04984 -0.55397 2.63062 1.52088 -1.57772 -2.68352 0.50107 -0.00411 3.13554 -3.14114 -0.00148 -3.13585 0.00874 0.00075 -3.13783 3.14093 -0.00156 0.00126 -3.14123 0.00018 -3.14000 3.13883 -0.00135 3.13962 -0.00030 -0.00107 -3.14099 -3.14032 -0.00041 -0.00015 3.13976 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00008 -0.00001 0.00002 0.00006 0.00002 0.00003 0.00004 0.00001 0.00014 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00009 -0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00001 0.00008 -0.00005 0.00006 -0.00005 0.00004 -0.00003 0.00012 -0.00013 -0.00006 0.00006 0.00000 0.00000 -0.00011 -0.00005 0.00005 0.00009 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00008 0.00007 -0.00004 0.00009 -0.00005 0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00003 -0.00004 -0.00007 -0.00024 0.00007 0.00015 -0.00005 0.00001 0.00014 0.00014 0.00021 0.00018 0.00018 0.00025 0.00029 0.00029 0.00036 -0.00012 -0.00006 -0.00010 -0.00004 -0.00005 0.00001 0.00003 0.00003 -0.00004 -0.00004 -0.00004 -0.00001 0.00004 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00004 -0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00004 -0.00004 -0.00005 -0.00006 -0.00002 -0.00005 -0.00002 -0.00002 -0.00003 -0.00006 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00006 -0.00002 0.00005 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00008 0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00003 0.00005 -0.00006 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00010 -0.00004 0.00027 0.00021 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00008 0.00008 0.00004 0.00004 0.00004 0.00000 0.00010 0.00006 0.00002 -0.00001 0.00003 -0.00000 -0.00002 -0.00004 0.00004 0.00003 0.00005 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00003 -0.00006 -0.00004 0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00008 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00006 -0.00000 -0.00007 0.00009 -0.00002 0.00010 -0.00010 -0.00004 0.00005 -0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00005 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00011 -0.00017 -0.00028 0.00034 0.00036 -0.00003 -0.00001 0.00017 0.00017 0.00020 0.00026 0.00026 0.00029 0.00033 0.00033 0.00036 -0.00002 0.00000 -0.00008 -0.00005 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 3.30480 3.32146 2.68733 2.57049 2.54058 1.83208 2.27718 2.88337 2.89405 2.06825 2.65612 2.64008 2.06252 2.06198 2.06132 2.62271 2.63454 2.04404 2.63082 2.04320 2.62121 2.04457 2.09090 1.87949 1.85839 1.97941 1.93242 1.91395 1.92182 1.85840 2.03540 2.18141 2.06637 1.92259 1.91981 1.90580 1.91098 1.90530 1.89910 2.08977 2.07978 2.11363 2.10985 2.10621 2.06712 2.16672 1.96781 2.14779 2.08195 2.09259 2.10864 2.08622 2.09686 2.10010 2.08128 2.09357 2.10834 3.00687 -1.16984 0.91793 3.11305 -0.03344 -0.01756 -3.11558 -3.13780 1.03729 -1.04561 0.99737 -1.11072 3.08956 -1.04199 3.13310 1.05020 -0.55399 2.63063 1.52080 -1.57777 -2.68354 0.50108 -0.00411 3.13554 -3.14114 -0.00150 -3.13585 0.00877 0.00077 -3.13780 3.14092 -0.00156 0.00127 -3.14122 0.00016 -3.14000 3.13880 -0.00137 3.13963 -0.00030 -0.00106 -3.14099 -3.14033 -0.00041 -0.00017 3.13975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000786 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.658582e-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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 9 14 6 7 11 22 11 8 11 15 9 10 16 17 18 12 13 19 14 20 14 21 1.7488 1.7577 1.4221 1.3602 1.3444 0.9695 1.205 1.5258 1.5314 1.0945 1.4056 1.3971 1.0914 1.0912 1.0908 1.3879 1.3941 1.0817 1.3922 1.0812 1.3871 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 3 3 3 8 8 11 3 3 9 6 6 6 16 16 17 1 1 7 7 7 13 4 4 5 9 9 14 10 10 14 2 2 12 3 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 22 8 11 15 11 15 15 9 10 10 16 17 18 17 18 18 7 12 12 13 19 19 5 6 6 14 20 20 14 21 21 12 13 13 119.7974 107.6906 106.4779 113.4159 110.7147 109.6619 110.1063 106.484 116.622 124.9831 118.3944 110.1581 109.9986 109.1958 109.4894 109.1627 108.8107 119.7359 119.1611 121.103 120.8849 120.6802 118.4347 124.1434 112.7453 123.0618 119.2854 119.8965 120.818 119.5319 120.1409 120.3271 119.249 119.9506 120.8004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 22 22 3 3 3 11 11 11 15 15 15 3 3 8 8 15 15 3 3 10 10 3 3 9 9 1 1 7 7 7 7 19 19 9 9 20 20 10 10 21 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 6 7 7 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 11 15 9 10 5 6 16 17 18 16 17 18 16 17 18 4 5 4 5 4 5 1 12 1 12 13 19 13 19 14 20 14 20 14 21 14 21 2 13 2 13 2 12 2 172.2875 -67.0174 52.6098 178.3449 -1.9361 -1.0041 -178.5093 -179.7926 59.4228 -59.9206 57.1301 -63.6545 177.0021 -59.7208 179.4946 60.1513 -31.7401 150.7236 87.1398 -90.3965 -153.7544 28.7093 -0.2357 179.6534 -179.9739 -0.0849 -179.6712 0.5009 0.0432 -179.7847 179.962 -0.0893 0.0723 -179.979 0.01 -179.9087 179.8417 -0.0771 179.8871 -0.017 -0.0611 -179.9652 -179.9272 -0.0237 -0.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0223097048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3579,2.7526,-.4158;4.0923,-1.0779,.0516;-1.4731,.7103,.353;-2.4477,-.738,-1.6448;-3.3162,-2.239,-.2323;-2.5407,-.1514,.653;-.223,.2218,.301;-3.7779,.7124,.8401;.7816,1.1241,-.0605;.1401,-1.0884,.5898;-2.8014,-1.1766,-.4433;2.1031,.7299,-.1369;1.4657,-1.4919,.5139;2.4408,-.5839,.151;-2.3534,-.709,1.5783;-4.6332,.0905,1.0986;-4.0105,1.2697,-.0664;-3.6151,1.4229,1.649;-.5966,-1.8247,.8814;2.8618,1.4456,-.42;1.7278,-2.5156,.7402;-2.6538,-1.4216,-2.2965; 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0.000000 5.422127 0.000000 2.898326 5.909851 0.000000 4.782267 6.896498 2.708061 0.000000 6.287450 7.529515 3.550534 2.253472 0.000000 4.307843 6.792823 1.422095 2.396834 2.410561 0.000000 2.733554 4.552669 1.360223 3.193201 4.005702 2.407296 0.000000 4.825823 8.175746 2.362507 3.162487 3.225905 1.525823 3.655431 0.000000 1.748807 4.014270 2.353558 4.161978 5.339290 3.670742 1.405559 4.695215 0.000000 4.022048 4.024752 2.445630 3.499650 3.715731 2.869582 1.397081 4.351534 2.407289 0.000000 5.138301 6.981919 2.469524 1.344429 1.205020 1.531420 3.065722 2.499164 4.333222 3.134901 0.000000 2.711088 2.723741 3.639388 5.133117 6.208433 4.837761 2.432563 5.997930 1.387911 2.787185 5.330111 0.000000 4.530163 2.729073 3.702337 4.612498 4.879866 4.262910 2.427977 5.735934 2.781401 1.394145 4.410354 2.416554 0.000000 4.005957 1.757675 4.152689 5.312188 6.005169 5.063834 2.795006 6.424654 2.398905 2.402921 5.350576 1.392167 1.387089 0.000000 4.876662 6.691661 2.078777 3.248217 2.551272 1.094477 2.673917 2.161983 4.008849 2.737676 2.119978 5.017318 4.073148 5.031825 0.000000 5.907173 8.944445 3.319393 3.574301 3.045750 2.160370 4.520430 1.091448 5.671293 4.988550 2.714520 6.924940 6.379978 7.216486 2.496865 0.000000 4.640346 8.464501 2.605629 2.958003 3.643161 2.158134 3.936990 1.091155 4.787649 4.813633 2.765385 6.137010 6.161383 6.712684 3.064634 1.782288 0.000000 4.693251 8.310990 2.597488 4.109689 4.165460 2.147670 3.854950 1.090809 4.738331 4.664174 3.444847 6.049728 5.995741 6.574648 2.484849 1.778407 1.774275 0.000000 4.892165 4.862077 2.735081 3.327432 2.910665 2.583094 2.159622 4.090254 3.397855 1.081662 2.628216 3.868594 2.133006 3.373465 2.220476 4.510933 4.688539 4.519217 0.000000 2.840864 2.869409 4.495686 5.997313 7.231876 5.782315 3.408964 6.834563 2.142718 3.868378 6.306430 1.081210 3.398604 2.156255 6.015576 7.812036 6.884891 6.817639 4.949803 0.000000 5.612092 2.871982 4.590387 5.195569 5.116199 4.918404 3.406366 6.427946 3.863339 2.151519 4.888799 3.396802 1.081940 2.147130 4.581121 6.944352 6.928563 6.737722 2.452508 4.293135 0.000000 5.631243 7.283502 3.651870 0.969490 2.316604 3.230145 3.998114 3.952835 4.940159 4.080309 1.881370 5.774583 5.057489 5.815476 3.962487 4.178803 3.731924 4.960616 3.800639 6.631385 5.496672 0.000000 C9H8Cl2O3 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 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4744,2.8282,.3117;-4.2096,-1.0924,.0359;1.396,.7294,-.3933;2.4845,-.6849,1.6435;3.2281,-2.2524,.2055;2.4773,-.1448,-.6916;.1313,.2358,-.3088;3.7027,.7393,-.9038;-.8813,1.1518,.0248;-.2252,-1.0963,-.5326;2.7615,-1.1618,.4175;-2.2056,.7499,.1292;-1.5529,-1.5089,-.4291;-2.5326,-.5839,-.0995;2.2691,-.7229,-1.5973;4.573,.1251,-1.1418;3.9033,1.3215,-.003;3.5115,1.4249,-1.7304;.5246,-1.8329,-.788;-2.969,1.471,.3866;-1.8154,-2.5439,-.6035;2.7118,-1.3743,2.2861; 0.8193928 0.3181148 0.2489532 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= 383 383 383 383 383 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 372 RedAO= T EigKep= 1.56D-06 NBF= 372 NBsUse= 371 1.00D-06 EigRej= 8.53D-07 NBFU= 371 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= 383 383 383 383 383 MxSgAt= 22 MxSgA2= 22. 1 6.76037862e-01 -1.13706377e-01 5.72438324e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002369667 0.014064638 -0.003239968 0.013867791 -0.004149014 -0.000833385 -0.005698939 0.009326389 0.000593419 0.004635415 0.006629588 -0.012002968 -0.005088122 -0.011116355 0.001932053 -0.006167519 -0.002838564 0.005101678 0.006360471 -0.002858166 0.000817956 -0.004228142 0.002259602 0.000961753 0.002219526 -0.004426657 0.000373271 -0.002910843 -0.005286661 0.001722065 -0.000447046 0.001603854 0.007804797 0.004116745 0.003253254 -0.001355039 0.000058129 -0.005496098 0.001483530 -0.006109020 0.002147096 0.000288096 0.000765830 -0.000445792 -0.001313637 -0.001274100 -0.001866088 0.000179104 0.001200844 0.000457085 -0.001867237 0.001690748 0.000871312 0.001010407 -0.000884388 0.000625899 -0.000404018 0.000398280 0.000384083 -0.000154586 0.000797874 -0.000943068 0.000117595 -0.000933869 -0.002196334 -0.001214887 0.014064638 0.004457413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1494.08659489952 -1494.08660030018 -0.000005400658 -1494.08660036181 -0.000000061633 -1494.08660037291 -0.000000011098 -1494.08660038167 -0.000000008768 -1494.08660038207 -0.000000000400 -1494.08660038211 -0.000000000031 -1494.08660038217 -0.000000000059 -1494.08660038218 -0.000000000010 -1494.08660038217 0.000000000009 -1494.08660038217 -0.000000000000 -1494.08660038 11 1.489700190783e+03 -5.681837732645e+03 1.620964580429e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605720460 LenY= 6605571023 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) PT25025.300S Tue Sep 6 23:01:16 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 Cl Cl O O O C C C C C C C C C H H H H H H H H 0.280747 0.368975 0.104578 -0.138269 -0.243816 0.023479 -1.869043 -0.603110 0.796015 -0.034080 0.027673 -0.341632 -0.499540 0.684177 0.190812 0.171801 0.172318 0.164482 0.146467 0.165307 0.149659 0.283002 -0.00000 -101.56236 -101.56180 -19.19907 -19.18298 -19.14333 -10.33293 -10.27303 -10.26802 -10.25400 -10.25010 -10.20782 -10.20528 -10.20467 -10.19185 -9.47686 -9.47630 -7.24169 -7.24097 -7.23169 -7.23111 -7.23105 -7.23082 -1.14374 -1.10208 -1.05339 -0.91831 -0.88274 -0.84211 -0.81739 -0.76825 -0.74021 -0.70173 -0.66089 -0.62767 -0.61549 -0.58041 -0.53083 -0.52128 -0.51082 -0.50067 -0.49043 -0.47400 -0.45440 -0.44971 -0.43738 -0.43259 -0.42368 -0.40851 -0.40417 -0.39927 -0.38605 -0.36832 -0.35694 -0.35351 -0.32863 -0.32663 -0.32109 -0.30587 -0.27404 -0.24300 -0.04722 -0.02969 -0.02805 -0.01298 -0.01068 0.00821 0.01124 0.01809 0.02193 0.02992 0.04212 0.04815 0.05410 0.05623 0.05946 0.06682 0.06916 0.07545 0.08146 0.08948 0.09176 0.09562 0.10016 0.10427 0.11010 0.11675 0.11963 0.12533 0.12680 0.12762 0.13545 0.14101 0.14984 0.15560 0.16177 0.16424 0.16652 0.17047 0.17589 0.17712 0.18180 0.18714 0.19609 0.19794 0.20402 0.21015 0.21241 0.21484 0.22230 0.22369 0.22648 0.23814 0.24186 0.24471 0.25095 0.25879 0.25975 0.26602 0.27218 0.27512 0.28931 0.29049 0.29732 0.30301 0.30811 0.31151 0.31617 0.32154 0.32717 0.33562 0.33877 0.35290 0.35532 0.36484 0.37711 0.38449 0.40167 0.41828 0.43044 0.43139 0.44037 0.45622 0.46221 0.46505 0.47209 0.48209 0.49684 0.50183 0.50831 0.51875 0.53765 0.53997 0.55012 0.55451 0.57091 0.58002 0.58066 0.58523 0.59914 0.60874 0.62337 0.62599 0.64014 0.64461 0.65186 0.66284 0.68017 0.68358 0.69468 0.69758 0.71664 0.72014 0.72983 0.74668 0.75856 0.79753 0.82190 0.82452 0.83602 0.83737 0.84250 0.84876 0.85568 0.86185 0.86883 0.87479 0.87637 0.88570 0.91859 0.92599 0.93704 0.94837 0.96157 0.96838 0.98498 0.99108 1.00635 1.01851 1.03433 1.05283 1.08021 1.08773 1.08942 1.09559 1.12943 1.13319 1.17940 1.18504 1.18893 1.20302 1.21275 1.23297 1.24375 1.25071 1.25445 1.27620 1.29095 1.30699 1.31596 1.34389 1.35829 1.36744 1.42300 1.43775 1.45852 1.47373 1.49143 1.50992 1.52736 1.54186 1.54595 1.55650 1.57058 1.57864 1.59310 1.60682 1.60913 1.61060 1.67394 1.68053 1.69200 1.69591 1.71084 1.72086 1.75269 1.77683 1.80619 1.81401 1.84424 1.87045 1.87696 1.89971 1.90355 1.93188 1.94262 1.95514 1.97147 1.97639 1.99368 2.01149 2.02183 2.04987 2.06495 2.07858 2.13418 2.14414 2.17183 2.18693 2.22817 2.27024 2.27919 2.29054 2.29677 2.31844 2.33209 2.36937 2.41563 2.42845 2.46913 2.51336 2.51692 2.53337 2.54629 2.55066 2.55722 2.57341 2.58738 2.60126 2.62822 2.64857 2.66939 2.68119 2.71313 2.72286 2.74551 2.74853 2.75791 2.78581 2.79755 2.81681 2.83780 2.85257 2.86450 2.88368 2.91466 2.97165 3.00600 3.02640 3.03807 3.06404 3.09106 3.11306 3.14045 3.16126 3.17949 3.19324 3.23057 3.24475 3.33010 3.34950 3.36188 3.39420 3.42571 3.52188 3.59503 3.62018 3.68287 3.76206 3.79271 3.80045 3.80634 3.84521 4.01062 4.05147 4.05593 4.12456 4.14504 4.20448 4.28170 4.82277 4.98626 5.05720 5.07012 5.14094 5.36873 5.40461 5.58431 5.81594 5.84913 9.76813 9.80456 23.49845 23.76323 23.80145 23.86181 23.90942 23.94762 24.00437 24.05867 24.13906 25.82444 25.84980 26.10282 26.23762 26.57681 26.63198 49.86485 49.95988 49.99262 215.75765 215.80033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O C C C C C C C C C H H H H H H H H 0.299234 0.379129 0.088654 -0.142725 -0.233919 0.030638 -1.880814 -0.602086 0.867687 -0.068723 0.013797 -0.406032 -0.483123 0.682081 0.193076 0.170504 0.176321 0.166100 0.149294 0.168777 0.152676 0.279456 -0.00000 7.39857701e-01 -1.45649575e-01 -1.34305903e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8805 -0.3702 -0.0341 1.9169 -96.1079 -100.3909 -91.2263 3.1945 0.4343 -2.0959 -0.1995 -4.4826 4.6821 3.1945 0.4343 -2.0959 44.5521 8.3018 20.4546 -18.0607 35.2399 7.8436 26.2479 -10.2160 5.5794 -11.7647 -3726.9917 -1343.6317 -282.4753 52.1625 8.7415 66.4616 2.5816 47.1267 -37.3013 -910.9931 -633.2693 -260.1319 -24.9825 19.5342 -34.0248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1494.0866004 1.925E-9 1.111E-5 -0.1308804,-3.2662526,3.3971331,-2.3724094,0.3271065,1.7169755 C01 [X(C9H8Cl2O3)] -0.7391593 -0.1496185 0.0064348 -0.000004853 0.000007575 -0.000001194 -0.000011707 0.000005853 -0.000000246 -0.000028213 -0.000001374 -0.000016203 -0.000000345 0.000004313 0.000007878 -0.000006866 -0.000007745 0.000007692 0.000006101 0.000030498 0.000039221 0.000017238 -0.000017688 0.000008261 -0.000009749 -0.000000758 0.000000547 0.000019362 -0.000014056 0.000001850 0.000012634 0.000002547 -0.000004016 0.000013414 0.000002834 -0.000030467 -0.000026956 0.000004683 0.000002313 -0.000002706 0.000006721 -0.000000882 0.000010298 -0.000012244 0.000000612 -0.000002164 -0.000010415 -0.000009085 0.000007812 -0.000000246 -0.000001047 0.000002262 -0.000001032 0.000000914 0.000004001 0.000000629 -0.000003850 -0.000001578 0.000004523 -0.000002702 0.000003154 -0.000000076 -0.000000778 0.000001035 0.000000410 -0.000000516 -0.000002174 -0.000004954 0.000001698 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3893,2.8061,-.3838;4.1416,-1.0826,.0606;-1.48,.7172,.3528;-2.5294,-.7611,-1.6589;-3.2862,-2.2914,-.1879;-2.5608,-.1545,.6597;-.2114,.229,.3015;-3.7942,.728,.828;.8011,1.1411,-.0428;.149,-1.0941,.5688;-2.8225,-1.2045,-.4239;2.129,.7442,-.1157;1.4804,-1.5015,.4972;2.4598,-.5805,.1561;-2.3633,-.7053,1.5846;-4.6646,.1156,1.0703;-3.9842,1.283,-.092;-3.6194,1.438,1.6374;-.6005,-1.8275,.8339;2.8922,1.4623,-.3821;1.7459,-2.5295,.7051;-2.7431,-1.47,-2.2848; Gaussian 16 GINC-DUBNIO APULGAR Optimization dichlorprop CONF1 gas EM64L-G16RevC.01 60 C1[X(C9H8Cl2O3)] 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 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3893,2.8061,-.3838;4.1416,-1.0826,.0606;-1.48,.7172,.3528;-2.5294,-.7611,-1.6589;-3.2862,-2.2914,-.1879;-2.5608,-.1545,.6597;-.2114,.229,.3015;-3.7942,.728,.828;.8011,1.1411,-.0428;.149,-1.0941,.5688;-2.8225,-1.2045,-.4239;2.129,.7442,-.1157;1.4804,-1.5015,.4972;2.4598,-.5805,.1561;-2.3633,-.7053,1.5846;-4.6646,.1156,1.0703;-3.9842,1.283,-.092;-3.6194,1.438,1.6374;-.6005,-1.8275,.8339;2.8922,1.4623,-.3821;1.7459,-2.5295,.7051;-2.7431,-1.47,-2.2848; Optimization dichlorprop CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 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 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/dichlorprop/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 9 14 6 7 11 22 11 8 11 15 9 10 16 17 18 12 13 19 14 20 14 21 1.7488 1.7577 1.4221 1.3602 1.3444 0.9695 1.205 1.5258 1.5314 1.0945 1.4056 1.3971 1.0914 1.0912 1.0908 1.3879 1.3941 1.0817 1.3922 1.0812 1.3871 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 11 3 3 3 8 8 11 3 3 9 6 6 6 16 16 17 1 1 7 7 7 13 4 4 5 9 9 14 10 10 14 2 2 12 3 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 22 8 11 15 11 15 15 9 10 10 16 17 18 17 18 18 7 12 12 13 19 19 5 6 6 14 20 20 14 21 21 12 13 13 119.7974 107.6906 106.4779 113.4159 110.7147 109.6619 110.1063 106.484 116.622 124.9831 118.3944 110.1581 109.9986 109.1958 109.4894 109.1627 108.8107 119.7359 119.1611 121.103 120.8849 120.6802 118.4347 124.1434 112.7453 123.0618 119.2854 119.8965 120.818 119.5319 120.1409 120.3271 119.249 119.9506 120.8004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 6 6 22 22 3 3 3 11 11 11 15 15 15 3 3 8 8 15 15 3 3 10 10 3 3 9 9 1 1 7 7 7 7 19 19 9 9 20 20 10 10 21 21 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 7 7 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 11 15 9 10 5 6 16 17 18 16 17 18 16 17 18 4 5 4 5 4 5 1 12 1 12 13 19 13 19 14 20 14 20 14 21 14 21 2 13 2 13 2 12 2 12 172.2875 -67.0174 52.6098 178.3449 -1.9361 -1.0041 -178.5093 -179.7926 59.4228 -59.9206 57.1301 -63.6545 177.0021 -59.7208 179.4946 60.1513 -31.7401 150.7236 87.1398 -90.3965 -153.7544 28.7093 -0.2357 179.6534 -179.9739 -0.0849 -179.6712 0.5009 0.0432 -179.7847 179.962 -0.0893 0.0723 -179.979 0.01 -179.9087 179.8417 -0.0771 179.8871 -0.017 -0.0611 -179.9652 -179.9272 -0.0237 -0.0086 179.8949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00265 0.00359 0.01521 0.01699 0.01787 0.01954 0.02108 0.02395 0.02633 0.02692 0.02808 0.02906 0.03215 0.04428 0.04515 0.04619 0.04900 0.06095 0.06947 0.11373 0.11680 0.12257 0.12468 0.13457 0.14181 0.15180 0.16027 0.16115 0.17347 0.17645 0.18384 0.18970 0.20502 0.21052 0.21797 0.23116 0.25336 0.26035 0.27810 0.29614 0.31238 0.32540 0.33935 0.34001 0.34374 0.34607 0.35566 0.36176 0.36442 0.36542 0.39886 0.40361 0.42923 0.45868 0.47190 0.50004 0.51166 0.54671 0.87194 Angle between quadratic step and forces= 75.37 degrees. 1 2 0.00073116 0.00000042 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.30477 3.32152 2.68737 2.57045 2.54060 1.83207 2.27716 2.88339 2.89396 2.06826 2.65612 2.64010 2.06254 2.06198 2.06133 2.62277 2.63455 2.04405 2.63081 2.04319 2.62122 2.04457 2.09086 1.87956 1.85839 1.97948 1.93234 1.91396 1.92172 1.85850 2.03544 2.18137 2.06637 1.92262 1.91984 1.90583 1.91095 1.90525 1.89911 2.08979 2.07975 2.11365 2.10984 2.10627 2.06708 2.16671 1.96778 2.14783 2.08192 2.09259 2.10867 2.08623 2.09686 2.10010 2.08129 2.09353 2.10836 3.00699 -1.16967 0.91821 3.11271 -0.03379 -0.01752 -3.11557 -3.13797 1.03712 -1.04581 0.99711 -1.11098 3.08927 -1.04232 3.13277 1.04984 -0.55397 2.63062 1.52088 -1.57772 -2.68352 0.50107 -0.00411 3.13554 -3.14114 -0.00148 -3.13585 0.00874 0.00075 -3.13783 3.14093 -0.00156 0.00126 -3.14123 0.00018 -3.14000 3.13883 -0.00135 3.13962 -0.00030 -0.00107 -3.14099 -3.14032 -0.00041 -0.00015 3.13976 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00004 -0.00007 -0.00007 0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00008 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00006 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00003 -0.00005 0.00008 -0.00004 0.00009 -0.00010 -0.00005 0.00005 -0.00000 -0.00003 -0.00001 -0.00003 0.00003 0.00006 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00004 0.00003 0.00000 0.00006 -0.00006 0.00002 0.00002 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00077 -0.00083 -0.00094 0.00126 0.00136 0.00002 0.00004 0.00019 0.00018 0.00023 0.00026 0.00025 0.00030 0.00035 0.00034 0.00039 0.00036 0.00037 0.00034 0.00035 0.00037 0.00038 0.00009 0.00008 -0.00001 -0.00002 -0.00006 -0.00004 0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00004 -0.00007 -0.00007 0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00008 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00006 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00003 -0.00005 0.00008 -0.00004 0.00009 -0.00010 -0.00005 0.00005 -0.00000 -0.00003 -0.00001 -0.00003 0.00003 0.00006 -0.00002 -0.00002 0.00002 -0.00000 0.00001 -0.00004 0.00003 0.00000 0.00006 -0.00006 0.00002 0.00002 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00077 -0.00083 -0.00094 0.00126 0.00136 0.00002 0.00004 0.00019 0.00018 0.00023 0.00026 0.00025 0.00030 0.00035 0.00034 0.00039 0.00036 0.00037 0.00034 0.00035 0.00037 0.00038 0.00009 0.00008 -0.00001 -0.00002 -0.00006 -0.00004 0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 3.30481 3.32146 2.68730 2.57049 2.54057 1.83208 2.27718 2.88338 2.89404 2.06826 2.65612 2.64007 2.06252 2.06198 2.06132 2.62271 2.63455 2.04404 2.63084 2.04320 2.62120 2.04457 2.09088 1.87950 1.85842 1.97943 1.93241 1.91392 1.92181 1.85840 2.03539 2.18142 2.06637 1.92259 1.91983 1.90580 1.91098 1.90531 1.89908 2.08977 2.07977 2.11364 2.10984 2.10623 2.06711 2.16671 1.96784 2.14777 2.08194 2.09261 2.10863 2.08622 2.09686 2.10010 2.08127 2.09356 2.10835 3.00621 -1.17051 0.91727 3.11397 -0.03243 -0.01750 -3.11554 -3.13779 1.03730 -1.04558 0.99737 -1.11073 3.08957 -1.04198 3.13311 1.05023 -0.55361 2.63100 1.52122 -1.57737 -2.68315 0.50145 -0.00403 3.13562 -3.14115 -0.00150 -3.13591 0.00870 0.00080 -3.13777 3.14090 -0.00155 0.00125 -3.14121 0.00014 -3.14002 3.13877 -0.00138 3.13965 -0.00028 -0.00106 -3.14099 -3.14033 -0.00041 -0.00018 3.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.002670 0.000731 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.917425e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 386 A 372 A 372 602 386 60 60 1077.1086410602 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0222800089 0.000000 5.422127 0.000000 2.898326 5.909851 0.000000 4.782267 6.896498 2.708061 0.000000 6.287450 7.529515 3.550534 2.253472 0.000000 4.307843 6.792823 1.422095 2.396834 2.410561 0.000000 2.733554 4.552669 1.360223 3.193201 4.005702 2.407296 0.000000 4.825823 8.175746 2.362507 3.162487 3.225905 1.525823 3.655431 0.000000 1.748807 4.014270 2.353558 4.161978 5.339290 3.670742 1.405559 4.695215 0.000000 4.022048 4.024752 2.445630 3.499650 3.715731 2.869582 1.397081 4.351534 2.407289 0.000000 5.138301 6.981919 2.469524 1.344429 1.205020 1.531420 3.065722 2.499164 4.333222 3.134901 0.000000 2.711088 2.723741 3.639388 5.133117 6.208433 4.837761 2.432563 5.997930 1.387911 2.787185 5.330111 0.000000 4.530163 2.729073 3.702337 4.612498 4.879866 4.262910 2.427977 5.735934 2.781401 1.394145 4.410354 2.416554 0.000000 4.005957 1.757675 4.152689 5.312188 6.005169 5.063834 2.795006 6.424654 2.398905 2.402921 5.350576 1.392167 1.387089 0.000000 4.876662 6.691661 2.078777 3.248217 2.551272 1.094477 2.673917 2.161983 4.008849 2.737676 2.119978 5.017318 4.073148 5.031825 0.000000 5.907173 8.944445 3.319393 3.574301 3.045750 2.160370 4.520430 1.091448 5.671293 4.988550 2.714520 6.924940 6.379978 7.216486 2.496865 0.000000 4.640346 8.464501 2.605629 2.958003 3.643161 2.158134 3.936990 1.091155 4.787649 4.813633 2.765385 6.137010 6.161383 6.712684 3.064634 1.782288 0.000000 4.693251 8.310990 2.597488 4.109689 4.165460 2.147670 3.854950 1.090809 4.738331 4.664174 3.444847 6.049728 5.995741 6.574648 2.484849 1.778407 1.774275 0.000000 4.892165 4.862077 2.735081 3.327432 2.910665 2.583094 2.159622 4.090254 3.397855 1.081662 2.628216 3.868594 2.133006 3.373465 2.220476 4.510933 4.688539 4.519217 0.000000 2.840864 2.869409 4.495686 5.997313 7.231876 5.782315 3.408964 6.834563 2.142718 3.868378 6.306430 1.081210 3.398604 2.156255 6.015576 7.812036 6.884891 6.817639 4.949803 0.000000 5.612092 2.871982 4.590387 5.195569 5.116199 4.918404 3.406366 6.427946 3.863339 2.151519 4.888799 3.396802 1.081940 2.147130 4.581121 6.944352 6.928563 6.737722 2.452508 4.293135 0.000000 5.631243 7.283502 3.651870 0.969490 2.316604 3.230145 3.998114 3.952835 4.940159 4.080309 1.881370 5.774583 5.057489 5.815476 3.962487 4.178803 3.731924 4.960616 3.800639 6.631385 5.496672 0.000000 C9H8Cl2O3 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 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4744,2.8282,.3117;-4.2096,-1.0924,.0359;1.396,.7294,-.3933;2.4845,-.6849,1.6435;3.2281,-2.2524,.2055;2.4773,-.1448,-.6916;.1313,.2358,-.3088;3.7027,.7393,-.9038;-.8813,1.1518,.0248;-.2252,-1.0963,-.5326;2.7615,-1.1618,.4175;-2.2056,.7499,.1292;-1.5529,-1.5089,-.4291;-2.5326,-.5839,-.0995;2.2691,-.7229,-1.5973;4.573,.1251,-1.1418;3.9033,1.3215,-.003;3.5115,1.4249,-1.7304;.5246,-1.8329,-.788;-2.969,1.471,.3866;-1.8154,-2.5439,-.6035;2.7118,-1.3743,2.2861; 0.8193928 0.3181148 0.2489532 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= 372 RedAO= T EigKep= 1.56D-06 NBF= 372 NBsUse= 371 1.00D-06 EigRej= 8.53D-07 NBFU= 371 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= 383 383 383 383 383 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1494.08660038222 -1494.08660038 1 1.489700190580e+03 -5.681837732278e+03 1.620964580265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605720460 LenY= 6605571023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6774 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2435680714. 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= 69378 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.70D-14 1.45D-09 XBig12= 1.72D+02 7.83D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.70D-14 1.45D-09 XBig12= 4.74D+01 1.74D+00. 66 vectors produced by pass 2 Test12= 2.70D-14 1.45D-09 XBig12= 4.13D-01 8.72D-02. 66 vectors produced by pass 3 Test12= 2.70D-14 1.45D-09 XBig12= 2.05D-03 3.70D-03. 66 vectors produced by pass 4 Test12= 2.70D-14 1.45D-09 XBig12= 6.48D-06 2.43D-04. 63 vectors produced by pass 5 Test12= 2.70D-14 1.45D-09 XBig12= 1.30D-08 1.02D-05. 33 vectors produced by pass 6 Test12= 2.70D-14 1.45D-09 XBig12= 2.29D-11 4.09D-07. 3 vectors produced by pass 7 Test12= 2.70D-14 1.45D-09 XBig12= 3.12D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 429 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.286 9.117 151.184 -8.300 7.267 95.858 243.318 11.200 243.740 -14.745 20.969 145.387 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19203.800S Tue Sep 6 23:21:23 2022 -101.56236 -101.56180 -19.19907 -19.18298 -19.14333 -10.33293 -10.27303 -10.26802 -10.25400 -10.25010 -10.20782 -10.20528 -10.20467 -10.19185 -9.47686 -9.47630 -7.24169 -7.24097 -7.23169 -7.23111 -7.23105 -7.23082 -1.14374 -1.10208 -1.05339 -0.91831 -0.88274 -0.84211 -0.81739 -0.76825 -0.74021 -0.70173 -0.66089 -0.62767 -0.61549 -0.58041 -0.53083 -0.52128 -0.51082 -0.50067 -0.49043 -0.47400 -0.45440 -0.44971 -0.43738 -0.43259 -0.42368 -0.40851 -0.40417 -0.39927 -0.38605 -0.36832 -0.35694 -0.35351 -0.32863 -0.32663 -0.32109 -0.30587 -0.27404 -0.24300 -0.04722 -0.02969 -0.02805 -0.01298 -0.01068 0.00821 0.01124 0.01809 0.02193 0.02992 0.04212 0.04815 0.05410 0.05623 0.05946 0.06682 0.06916 0.07545 0.08146 0.08948 0.09176 0.09562 0.10016 0.10427 0.11010 0.11675 0.11963 0.12533 0.12680 0.12762 0.13545 0.14101 0.14984 0.15560 0.16177 0.16424 0.16652 0.17047 0.17589 0.17712 0.18180 0.18714 0.19609 0.19794 0.20402 0.21015 0.21241 0.21484 0.22230 0.22369 0.22648 0.23814 0.24186 0.24471 0.25095 0.25879 0.25975 0.26602 0.27218 0.27512 0.28931 0.29049 0.29732 0.30301 0.30811 0.31151 0.31617 0.32154 0.32717 0.33562 0.33877 0.35290 0.35532 0.36484 0.37711 0.38449 0.40167 0.41828 0.43044 0.43139 0.44037 0.45622 0.46221 0.46505 0.47209 0.48209 0.49684 0.50183 0.50831 0.51875 0.53765 0.53997 0.55012 0.55451 0.57091 0.58002 0.58066 0.58523 0.59914 0.60874 0.62337 0.62599 0.64014 0.64461 0.65186 0.66284 0.68017 0.68358 0.69468 0.69758 0.71664 0.72014 0.72983 0.74668 0.75856 0.79753 0.82190 0.82452 0.83602 0.83737 0.84250 0.84876 0.85568 0.86185 0.86883 0.87479 0.87637 0.88570 0.91859 0.92599 0.93704 0.94837 0.96157 0.96838 0.98498 0.99108 1.00635 1.01851 1.03433 1.05283 1.08021 1.08773 1.08942 1.09559 1.12943 1.13319 1.17940 1.18504 1.18893 1.20302 1.21275 1.23297 1.24375 1.25071 1.25445 1.27620 1.29095 1.30699 1.31596 1.34389 1.35829 1.36744 1.42300 1.43775 1.45852 1.47373 1.49143 1.50992 1.52736 1.54186 1.54595 1.55650 1.57058 1.57864 1.59310 1.60682 1.60913 1.61060 1.67394 1.68053 1.69200 1.69591 1.71084 1.72086 1.75269 1.77683 1.80619 1.81401 1.84424 1.87045 1.87696 1.89971 1.90355 1.93188 1.94262 1.95514 1.97147 1.97639 1.99368 2.01149 2.02183 2.04987 2.06495 2.07858 2.13418 2.14414 2.17183 2.18693 2.22817 2.27024 2.27919 2.29054 2.29677 2.31844 2.33209 2.36937 2.41563 2.42845 2.46913 2.51336 2.51692 2.53337 2.54629 2.55066 2.55722 2.57341 2.58738 2.60126 2.62822 2.64857 2.66939 2.68119 2.71313 2.72286 2.74551 2.74853 2.75791 2.78581 2.79755 2.81681 2.83780 2.85257 2.86450 2.88368 2.91466 2.97165 3.00600 3.02640 3.03807 3.06404 3.09106 3.11306 3.14045 3.16126 3.17949 3.19324 3.23057 3.24475 3.33010 3.34950 3.36188 3.39420 3.42571 3.52188 3.59503 3.62018 3.68287 3.76206 3.79271 3.80045 3.80634 3.84521 4.01062 4.05147 4.05593 4.12456 4.14504 4.20448 4.28170 4.82277 4.98626 5.05720 5.07012 5.14094 5.36873 5.40461 5.58431 5.81594 5.84913 9.76813 9.80456 23.49845 23.76323 23.80145 23.86181 23.90942 23.94762 24.00437 24.05867 24.13906 25.82444 25.84980 26.10282 26.23762 26.57681 26.63198 49.86485 49.95988 49.99262 215.75765 215.80033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O C C C C C C C C C H H H H H H H H 0.299234 0.379129 0.088654 -0.142725 -0.233919 0.030638 -1.880814 -0.602085 0.867687 -0.068723 0.013797 -0.406032 -0.483123 0.682080 0.193076 0.170504 0.176321 0.166100 0.149294 0.168777 0.152676 0.279456 -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 Cl O O O C C C C C C C C C 0.299234 0.379129 0.088654 0.136731 -0.233919 0.223714 -1.880814 -0.089161 0.867687 0.080571 0.013797 -0.237255 -0.330447 0.682080 0.00000 7.39857754e-01 -1.45649581e-01 -1.34306181e-02 1.80285646e+02 9.11666969e+00 1.51184271e+02 -8.29982099e+00 7.26690101e+00 9.58581581e+01 -1.9642 0.0016 0.0018 0.0024 3.2454 4.6033 32.1134 41.1241 46.2170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1087 41.1235 46.2165 106.3309 124.4755 172.2751 180.9717 216.4837 231.5205 273.9218 278.4752 310.2119 355.6075 400.0482 432.5254 453.3839 491.8545 569.1011 575.3126 610.9385 635.7625 665.1057 720.5109 745.3135 764.8327 806.8896 820.4687 847.0619 888.7521 947.0505 959.8372 1047.4843 1076.6426 1105.6513 1122.7142 1151.6245 1186.9369 1194.6129 1274.0078 1295.1530 1317.2392 1347.8484 1365.6484 1371.6474 1413.0070 1416.7493 1487.5031 1501.9171 1510.9874 1603.1763 1623.7160 1809.6878 3046.8987 3047.4958 3126.2836 3128.0812 3195.4432 3209.4523 3213.4288 3753.9146 7.5646 12.3778 6.2748 6.0430 5.8998 5.9293 8.6708 6.0045 1.1705 3.4743 4.8261 5.8808 7.9415 8.8845 8.6971 3.3559 5.8076 3.4512 3.2950 1.4735 3.7786 7.2444 3.8557 5.9340 4.9614 3.0123 1.5043 5.0890 1.4108 1.3493 2.3826 2.2166 3.1169 3.2696 2.8628 2.3056 1.3335 1.9268 3.2558 1.6482 5.4628 1.3718 2.2397 1.2769 1.2783 3.2876 1.0436 1.0599 2.5868 7.0775 6.4331 9.8903 1.0457 1.0720 1.1035 1.1039 1.0884 1.0947 1.0927 1.0646 0.0046 0.0123 0.0079 0.0403 0.0539 0.1037 0.1673 0.1658 0.0370 0.1536 0.2205 0.3334 0.5917 0.8377 0.9586 0.4064 0.8278 0.6586 0.6426 0.3240 0.8998 1.8882 1.1793 1.9421 1.7100 1.1555 0.5966 2.1514 0.6566 0.7130 1.2933 1.4330 2.1287 2.3549 2.1261 1.8016 1.1068 1.6201 3.1136 1.6289 5.5846 1.4683 2.4611 1.4155 1.5037 3.8879 1.3605 1.4086 3.4797 10.7174 9.9928 19.0838 5.7196 5.8656 6.3543 6.3639 6.5477 6.6435 6.6482 8.8392 0.1820 2.0222 0.3545 0.0964 0.7698 0.0809 0.6408 0.8125 0.2454 0.3464 1.6202 1.7525 1.3754 1.7534 2.2357 2.9348 4.6295 6.4850 25.4761 73.8017 36.9856 26.6486 0.1436 85.3498 22.3345 8.7855 30.0500 17.7437 17.1059 0.8944 9.2159 62.4133 60.9541 106.7483 37.1148 23.1824 13.5084 133.6155 191.2885 55.2445 88.9102 13.0113 36.3954 14.0367 10.2018 18.3945 12.3023 3.7255 259.7526 11.1907 17.7145 292.5398 11.8641 9.2004 9.2531 10.0943 2.9239 0.4678 0.7242 84.8554 -0.07 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15.041340 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8805 -0.3702 -0.0341 1.9169 -96.1079 -100.3909 -91.2263 3.1945 0.4343 -2.0959 -0.1995 -4.4826 4.6821 3.1945 0.4343 -2.0959 44.5521 8.3018 20.4546 -18.0607 35.2399 7.8436 26.2479 -10.2160 5.5794 -11.7647 -3726.9917 -1343.6317 -282.4753 52.1625 8.7415 66.4616 2.5816 47.1267 -37.3013 -910.9931 -633.2693 -260.1319 -24.9825 19.5342 -34.0248 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1494.0866004 3.64E-9 1.111E-5 0.1563949 0.1698775 -1493.9167229 -1493.9157787 -1493.9724902 -0.1308804,-3.2662525,3.3971329,-2.3724095,0.3271063,1.7169755 C01 [X(C9H8Cl2O3)] -0.7391594 -0.1496185 0.0064348 -0.0819875 0.148189 -0.0274753 0.1789431 -0.702092 0.1254922 -0.0346347 0.1338737 -0.0736376 -0.817961 0.2226396 0.0292546 0.2214411 -0.1554755 -0.0031102 0.0444414 -0.0065221 -0.0660873 -2.1862356 -0.0546755 0.1281473 0.0877616 -0.3701357 -0.0286671 0.2201348 -0.0272373 -0.2669338 -0.4191684 -0.080887 0.1017874 -0.073689 -0.3911712 0.1372418 0.1186453 0.2624996 -1.1639229 -0.541359 -0.3150449 0.0915592 -0.4436852 -1.0141978 0.1934352 -0.0587617 -0.0430132 -0.6113842 1.1126486 0.21345 -0.0206004 0.5054796 0.2628777 -0.0926642 -0.1837316 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-0.000026957 0.000004687 0.000002311 -0.000002708 0.000006718 -0.000000880 0.000010307 -0.000012249 0.000000612 -0.000002164 -0.000010415 -0.000009086 0.000007813 -0.000000245 -0.000001047 0.000002262 -0.000001032 0.000000914 0.000004001 0.000000628 -0.000003851 -0.000001578 0.000004524 -0.000002702 0.000003156 -0.000000075 -0.000000778 0.000001036 0.000000410 -0.000000516 -0.000002174 -0.000004953 0.000001699 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3893,2.8061,-.3838;4.1416,-1.0826,.0606;-1.48,.7172,.3528;-2.5294,-.7611,-1.6589;-3.2862,-2.2914,-.1879;-2.5608,-.1545,.6597;-.2114,.229,.3015;-3.7942,.728,.828;.8011,1.1411,-.0428;.149,-1.0941,.5688;-2.8225,-1.2045,-.4239;2.129,.7442,-.1157;1.4804,-1.5015,.4972;2.4598,-.5805,.1561;-2.3633,-.7053,1.5846;-4.6646,.1156,1.0703;-3.9842,1.283,-.092;-3.6194,1.438,1.6374;-.6005,-1.8275,.8339;2.8922,1.4623,-.3821;1.7459,-2.5295,.7051;-2.7431,-1.47,-2.2848; Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C9H8Cl2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3893,2.8061,-.3838;4.1416,-1.0826,.0606;-1.48,.7172,.3528;-2.5294,-.7611,-1.6589;-3.2862,-2.2914,-.1879;-2.5608,-.1545,.6597;-.2114,.229,.3015;-3.7942,.728,.828;.8011,1.1411,-.0428;.149,-1.0941,.5688;-2.8225,-1.2045,-.4239;2.129,.7442,-.1157;1.4804,-1.5015,.4972;2.4598,-.5805,.1561;-2.3633,-.7053,1.5846;-4.6646,.1156,1.0703;-3.9842,1.283,-.092;-3.6194,1.438,1.6374;-.6005,-1.8275,.8339;2.8922,1.4623,-.3821;1.7459,-2.5295,.7051;-2.7431,-1.47,-2.2848; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/di #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 dichlorprop CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 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 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 386 A 372 A 372 602 386 60 60 1077.1086410602 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0222800089 0.000000 5.422127 0.000000 2.898326 5.909851 0.000000 4.782267 6.896498 2.708061 0.000000 6.287450 7.529515 3.550534 2.253472 0.000000 4.307843 6.792823 1.422095 2.396834 2.410561 0.000000 2.733554 4.552669 1.360223 3.193201 4.005702 2.407296 0.000000 4.825823 8.175746 2.362507 3.162487 3.225905 1.525823 3.655431 0.000000 1.748807 4.014270 2.353558 4.161978 5.339290 3.670742 1.405559 4.695215 0.000000 4.022048 4.024752 2.445630 3.499650 3.715731 2.869582 1.397081 4.351534 2.407289 0.000000 5.138301 6.981919 2.469524 1.344429 1.205020 1.531420 3.065722 2.499164 4.333222 3.134901 0.000000 2.711088 2.723741 3.639388 5.133117 6.208433 4.837761 2.432563 5.997930 1.387911 2.787185 5.330111 0.000000 4.530163 2.729073 3.702337 4.612498 4.879866 4.262910 2.427977 5.735934 2.781401 1.394145 4.410354 2.416554 0.000000 4.005957 1.757675 4.152689 5.312188 6.005169 5.063834 2.795006 6.424654 2.398905 2.402921 5.350576 1.392167 1.387089 0.000000 4.876662 6.691661 2.078777 3.248217 2.551272 1.094477 2.673917 2.161983 4.008849 2.737676 2.119978 5.017318 4.073148 5.031825 0.000000 5.907173 8.944445 3.319393 3.574301 3.045750 2.160370 4.520430 1.091448 5.671293 4.988550 2.714520 6.924940 6.379978 7.216486 2.496865 0.000000 4.640346 8.464501 2.605629 2.958003 3.643161 2.158134 3.936990 1.091155 4.787649 4.813633 2.765385 6.137010 6.161383 6.712684 3.064634 1.782288 0.000000 4.693251 8.310990 2.597488 4.109689 4.165460 2.147670 3.854950 1.090809 4.738331 4.664174 3.444847 6.049728 5.995741 6.574648 2.484849 1.778407 1.774275 0.000000 4.892165 4.862077 2.735081 3.327432 2.910665 2.583094 2.159622 4.090254 3.397855 1.081662 2.628216 3.868594 2.133006 3.373465 2.220476 4.510933 4.688539 4.519217 0.000000 2.840864 2.869409 4.495686 5.997313 7.231876 5.782315 3.408964 6.834563 2.142718 3.868378 6.306430 1.081210 3.398604 2.156255 6.015576 7.812036 6.884891 6.817639 4.949803 0.000000 5.612092 2.871982 4.590387 5.195569 5.116199 4.918404 3.406366 6.427946 3.863339 2.151519 4.888799 3.396802 1.081940 2.147130 4.581121 6.944352 6.928563 6.737722 2.452508 4.293135 0.000000 5.631243 7.283502 3.651870 0.969490 2.316604 3.230145 3.998114 3.952835 4.940159 4.080309 1.881370 5.774583 5.057489 5.815476 3.962487 4.178803 3.731924 4.960616 3.800639 6.631385 5.496672 0.000000 C9H8Cl2O3 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 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4744,2.8282,.3117;-4.2096,-1.0924,.0359;1.396,.7294,-.3933;2.4845,-.6849,1.6435;3.2281,-2.2524,.2055;2.4773,-.1448,-.6916;.1313,.2358,-.3088;3.7027,.7393,-.9038;-.8813,1.1518,.0248;-.2252,-1.0963,-.5326;2.7615,-1.1618,.4175;-2.2056,.7499,.1292;-1.5529,-1.5089,-.4291;-2.5326,-.5839,-.0995;2.2691,-.7229,-1.5973;4.573,.1251,-1.1418;3.9033,1.3215,-.003;3.5115,1.4249,-1.7304;.5246,-1.8329,-.788;-2.969,1.471,.3866;-1.8154,-2.5439,-.6035;2.7118,-1.3743,2.2861; 0.8193928 0.3181148 0.2489532 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= 372 RedAO= T EigKep= 1.56D-06 NBF= 372 NBsUse= 371 1.00D-06 EigRej= 8.53D-07 NBFU= 371 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= 383 383 383 383 383 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1494.08660038216 -1494.08660038 1 1.489700190814e+03 -5.681837732376e+03 1.620964580129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605720460 LenY= 6605571023 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. PT340.600S Tue Sep 6 23:21:47 2022 -101.56236 -101.56180 -19.19907 -19.18298 -19.14333 -10.33293 -10.27303 -10.26802 -10.25400 -10.25010 -10.20782 -10.20528 -10.20467 -10.19185 -9.47686 -9.47630 -7.24169 -7.24097 -7.23169 -7.23111 -7.23105 -7.23082 -1.14374 -1.10208 -1.05339 -0.91831 -0.88274 -0.84211 -0.81739 -0.76825 -0.74021 -0.70173 -0.66089 -0.62767 -0.61549 -0.58041 -0.53083 -0.52128 -0.51082 -0.50067 -0.49043 -0.47400 -0.45440 -0.44971 -0.43738 -0.43259 -0.42368 -0.40851 -0.40417 -0.39927 -0.38605 -0.36832 -0.35694 -0.35351 -0.32863 -0.32663 -0.32109 -0.30587 -0.27404 -0.24300 -0.04722 -0.02969 -0.02805 -0.01298 -0.01068 0.00821 0.01124 0.01809 0.02193 0.02992 0.04212 0.04815 0.05410 0.05623 0.05946 0.06682 0.06916 0.07545 0.08146 0.08948 0.09176 0.09562 0.10016 0.10427 0.11010 0.11675 0.11963 0.12533 0.12680 0.12762 0.13545 0.14101 0.14984 0.15560 0.16177 0.16424 0.16652 0.17047 0.17589 0.17712 0.18180 0.18714 0.19609 0.19794 0.20402 0.21015 0.21241 0.21484 0.22230 0.22369 0.22648 0.23814 0.24186 0.24471 0.25095 0.25879 0.25975 0.26602 0.27218 0.27512 0.28931 0.29049 0.29732 0.30301 0.30811 0.31151 0.31617 0.32154 0.32717 0.33562 0.33877 0.35290 0.35532 0.36484 0.37711 0.38449 0.40167 0.41828 0.43044 0.43139 0.44037 0.45622 0.46221 0.46505 0.47209 0.48209 0.49684 0.50183 0.50831 0.51875 0.53765 0.53997 0.55012 0.55451 0.57091 0.58002 0.58066 0.58523 0.59914 0.60874 0.62337 0.62599 0.64014 0.64461 0.65186 0.66284 0.68017 0.68358 0.69468 0.69758 0.71664 0.72014 0.72983 0.74668 0.75856 0.79753 0.82190 0.82452 0.83602 0.83737 0.84250 0.84876 0.85568 0.86185 0.86883 0.87479 0.87637 0.88570 0.91859 0.92599 0.93704 0.94837 0.96157 0.96838 0.98498 0.99108 1.00635 1.01851 1.03433 1.05283 1.08021 1.08773 1.08942 1.09559 1.12943 1.13319 1.17940 1.18504 1.18893 1.20302 1.21275 1.23297 1.24375 1.25071 1.25445 1.27620 1.29095 1.30699 1.31596 1.34389 1.35829 1.36744 1.42300 1.43775 1.45852 1.47373 1.49143 1.50992 1.52736 1.54186 1.54595 1.55650 1.57058 1.57864 1.59310 1.60682 1.60913 1.61060 1.67394 1.68053 1.69200 1.69591 1.71084 1.72086 1.75269 1.77683 1.80619 1.81401 1.84424 1.87045 1.87696 1.89971 1.90355 1.93188 1.94262 1.95514 1.97147 1.97639 1.99368 2.01149 2.02183 2.04987 2.06495 2.07858 2.13418 2.14414 2.17183 2.18693 2.22817 2.27024 2.27919 2.29054 2.29677 2.31844 2.33209 2.36937 2.41563 2.42845 2.46913 2.51336 2.51692 2.53337 2.54629 2.55066 2.55722 2.57341 2.58738 2.60126 2.62822 2.64857 2.66939 2.68119 2.71313 2.72286 2.74551 2.74853 2.75791 2.78581 2.79755 2.81681 2.83780 2.85257 2.86450 2.88368 2.91466 2.97165 3.00600 3.02640 3.03807 3.06404 3.09106 3.11306 3.14045 3.16126 3.17949 3.19324 3.23057 3.24475 3.33010 3.34950 3.36188 3.39420 3.42571 3.52188 3.59503 3.62018 3.68287 3.76206 3.79271 3.80045 3.80634 3.84521 4.01062 4.05147 4.05593 4.12456 4.14504 4.20448 4.28170 4.82277 4.98626 5.05720 5.07012 5.14094 5.36873 5.40461 5.58431 5.81594 5.84913 9.76813 9.80456 23.49845 23.76323 23.80145 23.86181 23.90942 23.94762 24.00437 24.05867 24.13906 25.82444 25.84980 26.10282 26.23762 26.57681 26.63198 49.86485 49.95988 49.99262 215.75765 215.80033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O C C C C C C C C C H H H H H H H H 0.299234 0.379129 0.088654 -0.142725 -0.233919 0.030638 -1.880815 -0.602086 0.867687 -0.068723 0.013797 -0.406032 -0.483123 0.682081 0.193076 0.170504 0.176321 0.166100 0.149294 0.168777 0.152676 0.279456 -0.00000 1.8805 -0.3702 -0.0341 1.9169 -96.1079 -100.3909 -91.2263 3.1945 0.4343 -2.0959 -0.1995 -4.4826 4.6821 3.1945 0.4343 -2.0959 44.5521 8.3018 20.4546 -18.0607 35.2399 7.8436 26.2479 -10.2160 5.5794 -11.7647 -3726.9917 -1343.6317 -282.4753 52.1625 8.7415 66.4616 2.5816 47.1267 -37.3013 -910.9931 -633.2693 -260.1319 -24.9825 19.5342 -34.0248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-06T00:00:00.000 0 Wavefunction dichlorprop CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1494.0866004 RMSD=4.640e-09 Dipole=-0.7391592,-0.1496184,0.0064347 Quadrupole=-0.1308804,-3.2662528,3.3971332,-2.3724095,0.3271065,1.7169756 PG=C01 [X(C9H8Cl2O3)] 0 0.3892933366 2.8061388946 -0.3837660384 0 4.1415512027 -1.0826366639 0.0605796338 0 -1.4799699782 0.7172108415 0.3527989285 0 -2.5294174784 -0.7611187406 -1.6588654388 0 -3.2861529263 -2.2913849493 -0.1878884926 0 -2.5608391234 -0.1544979043 0.6597199756 0 -0.2114280314 0.2289681229 0.3015391859 0 -3.7941713503 0.7279515079 0.8279783258 0 0.8010607526 1.1410547749 -0.0427870407 0 0.1490345673 -1.0940828106 0.5688200674 0 -2.8224695555 -1.2044853444 -0.4239419436 0 2.1290421058 0.7442499149 -0.1156517301 0 1.4803882488 -1.5015138549 0.497152273 0 2.4598469487 -0.5804654626 0.1560582108 0 -2.3633129739 -0.7053330035 1.5846224438 0 -4.6645753386 0.1156112547 1.0702508493 0 -3.9842301927 1.2829850946 -0.0920402459 0 -3.6194148934 1.4380050553 1.6373901742 0 -0.6004863016 -1.8275365971 0.8338807389 0 2.8922106906 1.4622981894 -0.3820994301 0 1.7458726778 -2.5295487636 0.7051336102 0 -2.7431128076 -1.4699597759 -2.2847959602 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C9H8Cl2O3)] 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 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3893,2.8061,-.3838;4.1416,-1.0826,.0606;-1.48,.7172,.3528;-2.5294,-.7611,-1.6589;-3.2862,-2.2914,-.1879;-2.5608,-.1545,.6597;-.2114,.229,.3015;-3.7942,.728,.828;.8011,1.1411,-.0428;.149,-1.0941,.5688;-2.8225,-1.2045,-.4239;2.129,.7442,-.1157;1.4804,-1.5015,.4972;2.4598,-.5805,.1561;-2.3633,-.7053,1.5846;-4.6646,.1156,1.0703;-3.9842,1.283,-.092;-3.6194,1.438,1.6374;-.6005,-1.8275,.8339;2.8922,1.4623,-.3821;1.7459,-2.5295,.7051;-2.7431,-1.47,-2.2848; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/di #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 dichlorprop CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 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 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 386 A 372 A 372 602 386 60 60 1077.1086410602 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0222800089 0.000000 5.422127 0.000000 2.898326 5.909851 0.000000 4.782267 6.896498 2.708061 0.000000 6.287450 7.529515 3.550534 2.253472 0.000000 4.307843 6.792823 1.422095 2.396834 2.410561 0.000000 2.733554 4.552669 1.360223 3.193201 4.005702 2.407296 0.000000 4.825823 8.175746 2.362507 3.162487 3.225905 1.525823 3.655431 0.000000 1.748807 4.014270 2.353558 4.161978 5.339290 3.670742 1.405559 4.695215 0.000000 4.022048 4.024752 2.445630 3.499650 3.715731 2.869582 1.397081 4.351534 2.407289 0.000000 5.138301 6.981919 2.469524 1.344429 1.205020 1.531420 3.065722 2.499164 4.333222 3.134901 0.000000 2.711088 2.723741 3.639388 5.133117 6.208433 4.837761 2.432563 5.997930 1.387911 2.787185 5.330111 0.000000 4.530163 2.729073 3.702337 4.612498 4.879866 4.262910 2.427977 5.735934 2.781401 1.394145 4.410354 2.416554 0.000000 4.005957 1.757675 4.152689 5.312188 6.005169 5.063834 2.795006 6.424654 2.398905 2.402921 5.350576 1.392167 1.387089 0.000000 4.876662 6.691661 2.078777 3.248217 2.551272 1.094477 2.673917 2.161983 4.008849 2.737676 2.119978 5.017318 4.073148 5.031825 0.000000 5.907173 8.944445 3.319393 3.574301 3.045750 2.160370 4.520430 1.091448 5.671293 4.988550 2.714520 6.924940 6.379978 7.216486 2.496865 0.000000 4.640346 8.464501 2.605629 2.958003 3.643161 2.158134 3.936990 1.091155 4.787649 4.813633 2.765385 6.137010 6.161383 6.712684 3.064634 1.782288 0.000000 4.693251 8.310990 2.597488 4.109689 4.165460 2.147670 3.854950 1.090809 4.738331 4.664174 3.444847 6.049728 5.995741 6.574648 2.484849 1.778407 1.774275 0.000000 4.892165 4.862077 2.735081 3.327432 2.910665 2.583094 2.159622 4.090254 3.397855 1.081662 2.628216 3.868594 2.133006 3.373465 2.220476 4.510933 4.688539 4.519217 0.000000 2.840864 2.869409 4.495686 5.997313 7.231876 5.782315 3.408964 6.834563 2.142718 3.868378 6.306430 1.081210 3.398604 2.156255 6.015576 7.812036 6.884891 6.817639 4.949803 0.000000 5.612092 2.871982 4.590387 5.195569 5.116199 4.918404 3.406366 6.427946 3.863339 2.151519 4.888799 3.396802 1.081940 2.147130 4.581121 6.944352 6.928563 6.737722 2.452508 4.293135 0.000000 5.631243 7.283502 3.651870 0.969490 2.316604 3.230145 3.998114 3.952835 4.940159 4.080309 1.881370 5.774583 5.057489 5.815476 3.962487 4.178803 3.731924 4.960616 3.800639 6.631385 5.496672 0.000000 C9H8Cl2O3 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 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4744,2.8282,.3117;-4.2096,-1.0924,.0359;1.396,.7294,-.3933;2.4845,-.6849,1.6435;3.2281,-2.2524,.2055;2.4773,-.1448,-.6916;.1313,.2358,-.3088;3.7027,.7393,-.9038;-.8813,1.1518,.0248;-.2252,-1.0963,-.5326;2.7615,-1.1618,.4175;-2.2056,.7499,.1292;-1.5529,-1.5089,-.4291;-2.5326,-.5839,-.0995;2.2691,-.7229,-1.5973;4.573,.1251,-1.1418;3.9033,1.3215,-.003;3.5115,1.4249,-1.7304;.5246,-1.8329,-.788;-2.969,1.471,.3866;-1.8154,-2.5439,-.6035;2.7118,-1.3743,2.2861; 0.8193928 0.3181148 0.2489532 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= 372 RedAO= T EigKep= 1.56D-06 NBF= 372 NBsUse= 371 1.00D-06 EigRej= 8.53D-07 NBFU= 371 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= 383 383 383 383 383 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1494.08660038216 -1494.08660038 1 1.489700190814e+03 -5.681837732376e+03 1.620964580129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605720460 LenY= 6605571023 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 4.6191 268.42 0.0354 0.000 59 63 -0.21608 60 61 0.66276 -1493.91685232 2 Singlet-A 5.0306 246.46 0.0041 0.000 58 62 0.10156 59 63 0.16388 60 62 0.66563 3 Singlet-A 5.3513 231.69 0.0016 0.000 60 64 -0.16645 60 65 0.67290 4 Singlet-A 5.4161 228.92 0.1009 0.000 59 61 0.36893 60 63 0.57990 5 Singlet-A 5.6126 220.90 0.0046 0.000 58 61 0.10742 58 62 0.11157 60 64 0.64689 60 65 0.16413 60 66 0.11272 6 Singlet-A 5.6832 218.16 0.0019 0.000 56 62 -0.10429 58 61 0.43028 58 62 0.46514 60 62 -0.12387 60 64 -0.17465 7 Singlet-A 5.8476 212.03 0.1899 0.000 59 61 0.46852 59 62 0.43812 60 63 -0.26724 8 Singlet-A 6.0970 203.35 0.0094 0.000 59 64 -0.10181 59 65 0.54863 60 66 0.28651 60 67 0.11623 60 68 0.17305 60 69 -0.15661 9 Singlet-A 6.1424 201.85 0.0206 0.000 59 62 -0.11475 59 65 -0.23901 60 66 0.59571 60 67 -0.18682 10 Singlet-A 6.2111 199.62 0.1745 0.000 59 61 -0.25615 59 62 0.40129 60 63 0.17549 60 67 -0.39917 60 68 -0.13526 60 69 0.14446 PT12215.100S Tue Sep 6 23:34:33 2022 -101.56236 -101.56180 -19.19907 -19.18298 -19.14333 -10.33293 -10.27303 -10.26802 -10.25400 -10.25010 -10.20782 -10.20528 -10.20467 -10.19185 -9.47686 -9.47630 -7.24169 -7.24097 -7.23169 -7.23111 -7.23105 -7.23082 -1.14374 -1.10208 -1.05339 -0.91831 -0.88274 -0.84211 -0.81739 -0.76825 -0.74021 -0.70173 -0.66089 -0.62767 -0.61549 -0.58041 -0.53083 -0.52128 -0.51082 -0.50067 -0.49043 -0.47400 -0.45440 -0.44971 -0.43738 -0.43259 -0.42368 -0.40851 -0.40417 -0.39927 -0.38605 -0.36832 -0.35694 -0.35351 -0.32863 -0.32663 -0.32109 -0.30587 -0.27404 -0.24300 -0.04722 -0.02969 -0.02805 -0.01298 -0.01068 0.00821 0.01124 0.01809 0.02193 0.02992 0.04212 0.04815 0.05410 0.05623 0.05946 0.06682 0.06916 0.07545 0.08146 0.08948 0.09176 0.09562 0.10016 0.10427 0.11010 0.11675 0.11963 0.12533 0.12680 0.12762 0.13545 0.14101 0.14984 0.15560 0.16177 0.16424 0.16652 0.17047 0.17589 0.17712 0.18180 0.18714 0.19609 0.19794 0.20402 0.21015 0.21241 0.21484 0.22230 0.22369 0.22648 0.23814 0.24186 0.24471 0.25095 0.25879 0.25975 0.26602 0.27218 0.27512 0.28931 0.29049 0.29732 0.30301 0.30811 0.31151 0.31617 0.32154 0.32717 0.33562 0.33877 0.35290 0.35532 0.36484 0.37711 0.38449 0.40167 0.41828 0.43044 0.43139 0.44037 0.45622 0.46221 0.46505 0.47209 0.48209 0.49684 0.50183 0.50831 0.51875 0.53765 0.53997 0.55012 0.55451 0.57091 0.58002 0.58066 0.58523 0.59914 0.60874 0.62337 0.62599 0.64014 0.64461 0.65186 0.66284 0.68017 0.68358 0.69468 0.69758 0.71664 0.72014 0.72983 0.74668 0.75856 0.79753 0.82190 0.82452 0.83602 0.83737 0.84250 0.84876 0.85568 0.86185 0.86883 0.87479 0.87637 0.88570 0.91859 0.92599 0.93704 0.94837 0.96157 0.96838 0.98498 0.99108 1.00635 1.01851 1.03433 1.05283 1.08021 1.08773 1.08942 1.09559 1.12943 1.13319 1.17940 1.18504 1.18893 1.20302 1.21275 1.23297 1.24375 1.25071 1.25445 1.27620 1.29095 1.30699 1.31596 1.34389 1.35829 1.36744 1.42300 1.43775 1.45852 1.47373 1.49143 1.50992 1.52736 1.54186 1.54595 1.55650 1.57058 1.57864 1.59310 1.60682 1.60913 1.61060 1.67394 1.68053 1.69200 1.69591 1.71084 1.72086 1.75269 1.77683 1.80619 1.81401 1.84424 1.87045 1.87696 1.89971 1.90355 1.93188 1.94262 1.95514 1.97147 1.97639 1.99368 2.01149 2.02183 2.04987 2.06495 2.07858 2.13418 2.14414 2.17183 2.18693 2.22817 2.27024 2.27919 2.29054 2.29677 2.31844 2.33209 2.36937 2.41563 2.42845 2.46913 2.51336 2.51692 2.53337 2.54629 2.55066 2.55722 2.57341 2.58738 2.60126 2.62822 2.64857 2.66939 2.68119 2.71313 2.72286 2.74551 2.74853 2.75791 2.78581 2.79755 2.81681 2.83780 2.85257 2.86450 2.88368 2.91466 2.97165 3.00600 3.02640 3.03807 3.06404 3.09106 3.11306 3.14045 3.16126 3.17949 3.19324 3.23057 3.24475 3.33010 3.34950 3.36188 3.39420 3.42571 3.52188 3.59503 3.62018 3.68287 3.76206 3.79271 3.80045 3.80634 3.84521 4.01062 4.05147 4.05593 4.12456 4.14504 4.20448 4.28170 4.82277 4.98626 5.05720 5.07012 5.14094 5.36873 5.40461 5.58431 5.81594 5.84913 9.76813 9.80456 23.49845 23.76323 23.80145 23.86181 23.90942 23.94762 24.00437 24.05867 24.13906 25.82444 25.84980 26.10282 26.23762 26.57681 26.63198 49.86485 49.95988 49.99262 215.75765 215.80033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O C C C C C C C C C H H H H H H H H 0.299234 0.379129 0.088654 -0.142725 -0.233919 0.030638 -1.880814 -0.602086 0.867687 -0.068723 0.013797 -0.406032 -0.483123 0.682081 0.193076 0.170504 0.176321 0.166100 0.149294 0.168777 0.152676 0.279456 -0.00000 1.8805 -0.3702 -0.0341 1.9169 -96.1079 -100.3909 -91.2263 3.1945 0.4343 -2.0959 -0.1995 -4.4826 4.6821 3.1945 0.4343 -2.0959 44.5521 8.3018 20.4546 -18.0607 35.2399 7.8436 26.2479 -10.2160 5.5794 -11.7647 -3726.9917 -1343.6317 -282.4753 52.1625 8.7415 66.4616 2.5816 47.1267 -37.3013 -910.9931 -633.2693 -260.1319 -24.9825 19.5342 -34.0248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-06T00:00:00.000 0 Electronic spectrum dichlorprop CONF1gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1494.0866004 RMSD=2.906e-09 PG=C01 [X(C9H8Cl2O3)] 0 0.3892933366 2.8061388946 -0.3837660384 0 4.1415512027 -1.0826366639 0.0605796338 0 -1.4799699782 0.7172108415 0.3527989285 0 -2.5294174784 -0.7611187406 -1.6588654388 0 -3.2861529263 -2.2913849493 -0.1878884926 0 -2.5608391234 -0.1544979043 0.6597199756 0 -0.2114280314 0.2289681229 0.3015391859 0 -3.7941713503 0.7279515079 0.8279783258 0 0.8010607526 1.1410547749 -0.0427870407 0 0.1490345673 -1.0940828106 0.5688200674 0 -2.8224695555 -1.2044853444 -0.4239419436 0 2.1290421058 0.7442499149 -0.1156517301 0 1.4803882488 -1.5015138549 0.497152273 0 2.4598469487 -0.5804654626 0.1560582108 0 -2.3633129739 -0.7053330035 1.5846224438 0 -4.6645753386 0.1156112547 1.0702508493 0 -3.9842301927 1.2829850946 -0.0920402459 0 -3.6194148934 1.4380050553 1.6373901742 0 -0.6004863016 -1.8275365971 0.8338807389 0 2.8922106906 1.4622981894 -0.3820994301 0 1.7458726778 -2.5295487636 0.7051336102 0 -2.7431128076 -1.4699597759 -2.2847959602 Gaussian 16 6-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C9H8Cl2O3)] 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 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3893,2.8061,-.3838;4.1416,-1.0826,.0606;-1.48,.7172,.3528;-2.5294,-.7611,-1.6589;-3.2862,-2.2914,-.1879;-2.5608,-.1545,.6597;-.2114,.229,.3015;-3.7942,.728,.828;.8011,1.1411,-.0428;.149,-1.0941,.5688;-2.8225,-1.2045,-.4239;2.129,.7442,-.1157;1.4804,-1.5015,.4972;2.4598,-.5805,.1561;-2.3633,-.7053,1.5846;-4.6646,.1156,1.0703;-3.9842,1.283,-.092;-3.6194,1.438,1.6374;-.6005,-1.8275,.8339;2.8922,1.4623,-.3821;1.7459,-2.5295,.7051;-2.7431,-1.47,-2.2848; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/di #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 dichlorprop CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 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 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 718 A 634 A 634 934 718 60 60 1077.1086410602 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0222800089 0.000000 5.422127 0.000000 2.898326 5.909851 0.000000 4.782267 6.896498 2.708061 0.000000 6.287450 7.529515 3.550534 2.253472 0.000000 4.307843 6.792823 1.422095 2.396834 2.410561 0.000000 2.733554 4.552669 1.360223 3.193201 4.005702 2.407296 0.000000 4.825823 8.175746 2.362507 3.162487 3.225905 1.525823 3.655431 0.000000 1.748807 4.014270 2.353558 4.161978 5.339290 3.670742 1.405559 4.695215 0.000000 4.022048 4.024752 2.445630 3.499650 3.715731 2.869582 1.397081 4.351534 2.407289 0.000000 5.138301 6.981919 2.469524 1.344429 1.205020 1.531420 3.065722 2.499164 4.333222 3.134901 0.000000 2.711088 2.723741 3.639388 5.133117 6.208433 4.837761 2.432563 5.997930 1.387911 2.787185 5.330111 0.000000 4.530163 2.729073 3.702337 4.612498 4.879866 4.262910 2.427977 5.735934 2.781401 1.394145 4.410354 2.416554 0.000000 4.005957 1.757675 4.152689 5.312188 6.005169 5.063834 2.795006 6.424654 2.398905 2.402921 5.350576 1.392167 1.387089 0.000000 4.876662 6.691661 2.078777 3.248217 2.551272 1.094477 2.673917 2.161983 4.008849 2.737676 2.119978 5.017318 4.073148 5.031825 0.000000 5.907173 8.944445 3.319393 3.574301 3.045750 2.160370 4.520430 1.091448 5.671293 4.988550 2.714520 6.924940 6.379978 7.216486 2.496865 0.000000 4.640346 8.464501 2.605629 2.958003 3.643161 2.158134 3.936990 1.091155 4.787649 4.813633 2.765385 6.137010 6.161383 6.712684 3.064634 1.782288 0.000000 4.693251 8.310990 2.597488 4.109689 4.165460 2.147670 3.854950 1.090809 4.738331 4.664174 3.444847 6.049728 5.995741 6.574648 2.484849 1.778407 1.774275 0.000000 4.892165 4.862077 2.735081 3.327432 2.910665 2.583094 2.159622 4.090254 3.397855 1.081662 2.628216 3.868594 2.133006 3.373465 2.220476 4.510933 4.688539 4.519217 0.000000 2.840864 2.869409 4.495686 5.997313 7.231876 5.782315 3.408964 6.834563 2.142718 3.868378 6.306430 1.081210 3.398604 2.156255 6.015576 7.812036 6.884891 6.817639 4.949803 0.000000 5.612092 2.871982 4.590387 5.195569 5.116199 4.918404 3.406366 6.427946 3.863339 2.151519 4.888799 3.396802 1.081940 2.147130 4.581121 6.944352 6.928563 6.737722 2.452508 4.293135 0.000000 5.631243 7.283502 3.651870 0.969490 2.316604 3.230145 3.998114 3.952835 4.940159 4.080309 1.881370 5.774583 5.057489 5.815476 3.962487 4.178803 3.731924 4.960616 3.800639 6.631385 5.496672 0.000000 C9H8Cl2O3 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 0 227.00049999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4744,2.8282,.3117;-4.2096,-1.0924,.0359;1.396,.7294,-.3933;2.4845,-.6849,1.6435;3.2281,-2.2524,.2055;2.4773,-.1448,-.6916;.1313,.2358,-.3088;3.7027,.7393,-.9038;-.8813,1.1518,.0248;-.2252,-1.0963,-.5326;2.7615,-1.1618,.4175;-2.2056,.7499,.1292;-1.5529,-1.5089,-.4291;-2.5326,-.5839,-.0995;2.2691,-.7229,-1.5973;4.573,.1251,-1.1418;3.9033,1.3215,-.003;3.5115,1.4249,-1.7304;.5246,-1.8329,-.788;-2.969,1.471,.3866;-1.8154,-2.5439,-.6035;2.7118,-1.3743,2.2861; 0.8193928 0.3181148 0.2489532 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= 634 RedAO= T EigKep= 1.12D-06 NBF= 634 NBsUse= 632 1.00D-06 EigRej= 9.41D-07 NBFU= 632 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= 712 712 712 712 712 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1494.08904943918 -1494.13757511211 -0.048525672921 -1494.13742661116 0.000148500949 -1494.13797976399 -0.000553152833 -1494.13800618915 -0.000026425164 -1494.13800956942 -0.000003380267 -1494.13801037434 -0.000000804918 -1494.13801040414 -0.000000029803 -1494.13801041242 -0.000000008281 -1494.13801041310 -0.000000000678 -1494.13801041314 -0.000000000035 -1494.13801041324 -0.000000000102 -1494.13801041317 0.000000000065 -1494.13801041 13 1.489481383744e+03 -5.681948188390e+03 1.621242433182e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604979788 LenY= 6604463546 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. PT12672S Tue Sep 6 23:47:46 2022 -101.56092 -101.55961 -19.19800 -19.18284 -19.14053 -10.32906 -10.27037 -10.26573 -10.25185 -10.24776 -10.20567 -10.20320 -10.20263 -10.19033 -9.47553 -9.47421 -7.23960 -7.23815 -7.23077 -7.23019 -7.22937 -7.22911 -1.13910 -1.09877 -1.04870 -0.91513 -0.87956 -0.83954 -0.81511 -0.76598 -0.73805 -0.69977 -0.65823 -0.62530 -0.61316 -0.57796 -0.52885 -0.51933 -0.50874 -0.49869 -0.48839 -0.47202 -0.45225 -0.44879 -0.43668 -0.43128 -0.42258 -0.40659 -0.40368 -0.39753 -0.38511 -0.36765 -0.35653 -0.35221 -0.32791 -0.32609 -0.32057 -0.30428 -0.27345 -0.24235 -0.04751 -0.02891 -0.02833 -0.01334 -0.01231 0.00747 0.01055 0.01669 0.02029 0.02820 0.04050 0.04490 0.05316 0.05461 0.05815 0.06525 0.06662 0.07373 0.07953 0.08813 0.09121 0.09382 0.09825 0.10281 0.10611 0.11273 0.11688 0.12241 0.12402 0.12486 0.13331 0.13783 0.14487 0.15175 0.15682 0.15986 0.16174 0.16642 0.17034 0.17170 0.17632 0.18166 0.18937 0.19186 0.19732 0.20264 0.20512 0.20655 0.21236 0.21348 0.21699 0.22997 0.23005 0.23292 0.24165 0.24683 0.24692 0.25493 0.25922 0.26165 0.26858 0.27067 0.27476 0.28253 0.28468 0.29135 0.29411 0.30243 0.30572 0.30980 0.31212 0.31775 0.32185 0.32632 0.33072 0.34064 0.34310 0.35770 0.35872 0.36450 0.36680 0.36740 0.37611 0.38659 0.39092 0.40025 0.40404 0.40716 0.41101 0.41572 0.41961 0.42714 0.43103 0.43901 0.44705 0.44970 0.45422 0.46293 0.46701 0.47562 0.47948 0.48879 0.49729 0.50230 0.50805 0.52201 0.52694 0.52983 0.53571 0.54127 0.54907 0.55506 0.55756 0.56606 0.57381 0.57738 0.58882 0.58957 0.59651 0.60080 0.60570 0.61270 0.61574 0.62301 0.62924 0.63334 0.63681 0.64245 0.65075 0.66067 0.67230 0.67588 0.68664 0.69540 0.69916 0.71224 0.73040 0.73275 0.74304 0.75137 0.75913 0.76461 0.76933 0.77316 0.78552 0.79739 0.79995 0.81257 0.82269 0.84005 0.86773 0.86983 0.87322 0.89402 0.90681 0.91274 0.91725 0.92635 0.94095 0.94365 0.95253 0.95842 0.96777 0.98557 0.99319 1.00229 1.00796 1.02005 1.03156 1.04731 1.06943 1.07147 1.07420 1.08414 1.09126 1.09659 1.10341 1.10645 1.11245 1.11633 1.12615 1.13139 1.13421 1.14077 1.14661 1.15272 1.15560 1.16656 1.16978 1.17654 1.18569 1.18842 1.19424 1.20276 1.20958 1.22026 1.23014 1.23379 1.24713 1.24983 1.25973 1.26791 1.27031 1.27576 1.27850 1.29291 1.29946 1.31093 1.31402 1.32431 1.33280 1.33782 1.34172 1.34806 1.36678 1.37029 1.37344 1.38822 1.39408 1.39658 1.39999 1.40645 1.41935 1.43510 1.44314 1.44650 1.46559 1.48022 1.48804 1.49772 1.50376 1.52024 1.52136 1.54032 1.55323 1.56454 1.57884 1.60275 1.61899 1.62328 1.63046 1.63632 1.64413 1.66522 1.67741 1.69878 1.69927 1.71306 1.73128 1.74295 1.76571 1.77498 1.78541 1.81185 1.82077 1.83242 1.86062 1.88602 1.89111 1.89820 1.91632 1.93512 1.94240 1.98263 2.00140 2.00613 2.01486 2.02259 2.04068 2.04423 2.06744 2.07204 2.09212 2.10022 2.10542 2.11525 2.12342 2.13491 2.14518 2.16891 2.19406 2.19671 2.20511 2.21430 2.22047 2.22798 2.25937 2.26142 2.27991 2.29432 2.30416 2.32168 2.32618 2.34645 2.38386 2.39294 2.40790 2.41508 2.44150 2.44312 2.46753 2.49272 2.52079 2.54349 2.56882 2.59972 2.61555 2.62768 2.66876 2.71875 2.74029 2.74191 2.77322 2.78161 2.78724 2.79964 2.80153 2.81592 2.82056 2.83222 2.84719 2.86129 2.86844 2.87650 2.88356 2.88694 2.90463 2.91904 2.92381 2.93395 2.94156 2.94922 2.95920 2.98001 2.99308 3.00414 3.04739 3.05730 3.08200 3.10016 3.11040 3.12581 3.13413 3.15696 3.17777 3.18558 3.19194 3.20820 3.22368 3.23863 3.24235 3.25019 3.26994 3.27452 3.30894 3.31172 3.33676 3.33998 3.35496 3.36202 3.37306 3.38150 3.40019 3.41285 3.43634 3.45577 3.47608 3.48649 3.50050 3.51697 3.54333 3.55719 3.56762 3.58829 3.59845 3.61153 3.61252 3.64111 3.64927 3.66427 3.69394 3.71632 3.72591 3.73778 3.75489 3.76455 3.78599 3.80194 3.80675 3.87028 3.87342 3.90863 3.92035 3.97358 3.99193 4.00194 4.02734 4.05004 4.05869 4.11338 4.11923 4.14617 4.15607 4.18460 4.20388 4.23229 4.24846 4.26303 4.27166 4.28609 4.29402 4.31042 4.31828 4.33428 4.34375 4.36700 4.37744 4.40762 4.42373 4.44232 4.47895 4.49834 4.52684 4.53312 4.53861 4.55829 4.59712 4.60545 4.63816 4.66444 4.67301 4.71966 4.73822 4.79564 4.80218 4.90605 4.93320 4.95720 5.03805 5.07562 5.08703 5.11034 5.15192 5.15829 5.17002 5.20880 5.21617 5.23880 5.24286 5.26062 5.26703 5.27794 5.29163 5.36543 5.38633 5.40522 5.41839 5.44083 5.45208 5.47052 5.49529 5.52530 5.54610 5.55905 5.59292 5.62952 5.66407 5.66487 5.70876 5.75669 5.78732 5.81811 5.84518 5.88023 5.90044 5.92348 5.93747 5.96401 5.98893 5.99997 6.11467 6.27362 6.35395 6.39026 6.54859 6.65139 6.84386 6.84678 6.93493 7.06746 7.08402 7.10568 7.12490 7.16974 7.18888 7.19453 7.21689 7.24569 7.26292 7.27783 7.28704 7.31605 7.36354 7.38231 7.40273 7.42996 7.44172 7.48855 7.52957 7.56934 7.58426 7.59898 7.64019 7.66740 7.73914 7.83594 7.85298 7.86325 7.87422 7.90763 7.91388 7.93210 7.99667 8.12333 8.15720 8.18748 8.24189 8.26931 8.35657 8.39361 8.41161 8.49709 8.60807 8.65826 9.35202 10.02879 10.07177 14.35858 14.37812 14.39531 14.42735 14.44780 14.47402 14.51010 14.57422 14.67823 14.72278 14.83615 15.02394 15.06005 15.13491 15.22584 23.97236 24.29817 24.46352 24.90400 24.93741 25.03000 25.32488 25.37972 25.76096 26.01990 26.11069 26.84465 27.19940 28.08601 28.39482 50.17932 50.27874 50.48086 216.03489 216.07859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O C C C C C C C C C H H H H H H H H -0.412911 -0.285757 -0.595691 -0.532566 -0.739178 0.306503 -0.081706 -0.432905 1.129896 -0.304772 0.907917 -0.487987 -0.778147 0.892942 0.187417 0.169467 0.171392 0.150499 0.165668 0.158047 0.152059 0.259813 -0.00000 1.8730 -0.2486 -0.0265 1.8896 -96.1238 -100.1709 -90.8230 3.4020 0.4504 -2.0298 -0.4179 -4.4650 4.8829 3.4020 0.4504 -2.0298 44.1154 8.0517 20.4487 -17.6375 35.3488 7.4890 25.7291 -9.8826 5.3724 -11.2851 -3724.4916 -1341.8959 -281.1587 51.2490 8.6642 64.5504 1.9989 47.2460 -36.6405 -907.9850 -631.7746 -259.6233 -23.9918 19.0683 -33.2395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-06T00:00:00.000 0 Single Point dichlorprop CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1494.1380104 RMSD=3.813e-09 Dipole=-0.736404,-0.1018669,0.0021067 Quadrupole=-0.291848,-3.2577333,3.5495813,-2.5265684,0.3389977,1.6695369 PG=C01 [X(C9H8Cl2O3)] 0 0.3892933366 2.8061388946 -0.3837660384 0 4.1415512027 -1.0826366639 0.0605796338 0 -1.4799699782 0.7172108415 0.3527989285 0 -2.5294174784 -0.7611187406 -1.6588654388 0 -3.2861529263 -2.2913849493 -0.1878884926 0 -2.5608391234 -0.1544979043 0.6597199756 0 -0.2114280314 0.2289681229 0.3015391859 0 -3.7941713503 0.7279515079 0.8279783258 0 0.8010607526 1.1410547749 -0.0427870407 0 0.1490345673 -1.0940828106 0.5688200674 0 -2.8224695555 -1.2044853444 -0.4239419436 0 2.1290421058 0.7442499149 -0.1156517301 0 1.4803882488 -1.5015138549 0.497152273 0 2.4598469487 -0.5804654626 0.1560582108 0 -2.3633129739 -0.7053330035 1.5846224438 0 -4.6645753386 0.1156112547 1.0702508493 0 -3.9842301927 1.2829850946 -0.0920402459 0 -3.6194148934 1.4380050553 1.6373901742 0 -0.6004863016 -1.8275365971 0.8338807389 0 2.8922106906 1.4622981894 -0.3820994301 0 1.7458726778 -2.5295487636 0.7051336102 0 -2.7431128076 -1.4699597759 -2.2847959602