Gaussian 16 GINC-BELVIS25 APULGAR Optimization chloranocryl CONF4 water EM64L-G16RevC.01 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 59 59 378 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C10H9Cl2NO)] C1[X(C10H9Cl2NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 221.01909999999992 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.628,-1.8138,-.1943;3.9484,1.0286,.1068;-2.3544,-1.6874,-.175;-1.9392,.5297,.0556;-.546,.5669,.0593;.2712,-.555,-.0601;.0478,1.8242,.1931;-2.7648,-.5421,-.0543;1.6498,-.4038,-.0443;1.4202,1.9605,.2072;2.2371,.8458,.0884;-4.2247,-.2166,-.0181;-4.6818,1.2032,.133;-5.0819,-1.2305,-.124;-2.3755,1.4351,.1472;-.1424,-1.5432,-.1654;-.5683,2.7094,.2874;1.8588,2.9429,.3115;-4.3302,1.6529,1.0643;-4.3383,1.8362,-.6882;-5.7689,1.252,.1426;-6.1502,-1.0615,-.1008;-4.7556,-2.2557,-.2305; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4134017/Gau-10108.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4134017/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/chlor #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization chloranocryl CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 12 12 13 13 13 14 14 9 11 8 5 8 15 6 7 9 16 10 17 12 11 11 18 13 14 19 20 21 22 23 1.7226 1.7211 1.2226 1.3937 1.3573 1.0092 1.3931 1.3969 1.387 1.0764 1.3792 1.0826 1.4962 1.3871 1.3871 1.081 1.4992 1.3318 1.0924 1.0923 1.0882 1.0819 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 8 4 4 6 5 5 9 5 5 10 3 3 4 1 1 6 7 7 11 2 2 9 8 8 13 12 12 12 19 19 20 12 12 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 15 15 6 7 7 9 16 16 10 17 17 4 12 12 6 11 11 11 18 18 9 10 10 13 14 14 19 20 21 20 21 21 22 23 23 128.9953 114.082 116.9226 124.3813 116.6895 118.9291 119.6196 121.4868 118.8936 120.8557 120.1601 118.9841 122.926 122.2553 114.8186 118.3042 120.3494 121.3464 120.3844 119.6391 119.9764 121.1782 119.9571 118.8647 120.3927 117.4176 122.1897 112.1931 112.1617 110.363 107.5257 107.1855 107.1458 120.9935 122.3746 116.6309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 3 3 4 4 1 1 6 6 7 7 18 18 8 8 8 14 14 14 8 8 13 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 6 7 6 7 3 12 3 12 9 16 9 16 10 17 10 17 1 11 1 11 11 18 11 18 13 14 13 14 2 10 2 10 2 9 2 9 19 20 21 19 20 21 22 23 22 23 0.2126 -179.7794 -179.7042 0.3038 -0.1784 179.8877 179.7364 -0.1974 -179.9998 0.0149 -0.008 -179.9933 -179.995 -0.0006 0.0126 -179.9931 179.9979 -0.0014 -0.0164 179.9843 -0.0077 179.9871 179.9979 -0.0073 179.9345 -0.0326 -0.1312 179.9018 0.0304 -179.9929 -179.9703 0.0064 179.9751 -0.0019 -0.0197 -179.9967 -60.3609 60.7927 -179.8195 119.6045 -119.2418 0.146 179.7529 0.1238 -0.2135 -179.8426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 392 A 378 A 610 392 1020.7498465258 23 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= 378 RedAO= T EigKep= 1.00D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 4.66D-07 NBFU= 377 Berny optimization. local minimum Step number 32 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00215 0.00952 0.01415 0.01490 0.01932 0.02083 0.02175 0.02234 0.02246 0.02255 0.02261 0.02280 0.02316 0.02377 0.02973 0.03050 0.05062 0.07110 0.07291 0.13054 0.14668 0.15519 0.15657 0.15940 0.16008 0.16025 0.16041 0.16223 0.19061 0.21513 0.22654 0.23374 0.24150 0.24588 0.24999 0.26262 0.26563 0.28046 0.32035 0.32630 0.33590 0.34226 0.34609 0.35031 0.35604 0.35746 0.35816 0.35929 0.35990 0.38728 0.42749 0.43590 0.44959 0.45188 0.46915 0.48688 0.48794 0.49339 0.54154 0.59038 0.60670 0.87829 -1.40431072e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.31913 3.31573 2.33630 2.65636 2.58389 1.91110 2.64265 2.65226 2.63199 2.03504 2.61635 2.04909 2.84388 2.63595 2.63532 2.04540 2.84854 2.52698 2.07009 2.06935 2.06081 2.04868 2.04720 2.25772 1.98858 2.03676 2.16165 2.04096 2.08057 2.08870 2.10575 2.08873 2.10472 2.09293 2.08554 2.13824 2.13607 2.00888 2.05302 2.11721 2.11295 2.10174 2.09457 2.08687 2.13055 2.07495 2.07768 2.09734 2.05016 2.13569 1.94804 1.94663 1.92459 1.87753 1.88077 1.88359 2.10930 2.12084 2.05304 0.05273 -3.09378 -3.10664 0.03004 -0.00391 3.13665 -3.12732 0.01324 3.13768 -0.00291 0.00111 -3.13949 -3.13786 0.00391 -0.00094 3.14082 3.14147 -0.00065 -0.00111 3.13996 0.00029 -3.14109 -3.14147 0.00034 -3.10110 0.04102 0.04152 -3.09954 -0.00077 3.14105 3.14136 -0.00000 -3.14119 0.00018 0.00019 3.14156 -1.06927 1.03148 3.12401 2.07177 -2.11067 -0.01814 3.14138 0.00069 0.00033 -3.14036 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00025 0.00022 0.00019 0.00016 0.00002 0.00001 0.00009 0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00025 -0.00021 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00010 0.00010 0.00010 0.00013 0.00012 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00008 -0.00001 0.00001 -0.00008 -0.00007 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00025 0.00023 0.00026 0.00023 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00021 -0.00021 -0.00021 -0.00021 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00012 0.00012 0.00013 0.00012 0.00012 0.00013 0.00001 -0.00001 0.00001 -0.00001 3.31914 3.31574 2.33630 2.65636 2.58389 1.91110 2.64265 2.65226 2.63199 2.03504 2.61636 2.04909 2.84389 2.63596 2.63532 2.04540 2.84854 2.52699 2.07009 2.06936 2.06081 2.04868 2.04720 2.25773 1.98856 2.03677 2.16165 2.04096 2.08056 2.08871 2.10575 2.08872 2.10472 2.09294 2.08553 2.13825 2.13604 2.00889 2.05303 2.11720 2.11295 2.10174 2.09456 2.08689 2.13054 2.07496 2.07768 2.09736 2.05015 2.13567 1.94804 1.94665 1.92460 1.87752 1.88076 1.88357 2.10930 2.12085 2.05304 0.05298 -3.09355 -3.10638 0.03028 -0.00389 3.13667 -3.12731 0.01325 3.13766 -0.00294 0.00111 -3.13949 -3.13783 0.00393 -0.00094 3.14082 3.14146 -0.00066 -0.00111 3.13996 0.00029 -3.14109 -3.14147 0.00034 -3.10132 0.04081 0.04131 -3.09975 -0.00077 3.14105 3.14136 0.00000 -3.14119 0.00019 0.00019 3.14156 -1.06915 1.03161 3.12414 2.07189 -2.11055 -0.01801 3.14139 0.00067 0.00034 -3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000765 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.345104e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 12 12 13 13 13 14 14 9 11 8 5 8 15 6 7 9 16 10 17 12 11 11 18 13 14 19 20 21 22 23 1.7564 1.7546 1.2363 1.4057 1.3673 1.0113 1.3984 1.4035 1.3928 1.0769 1.3845 1.0843 1.5049 1.3949 1.3945 1.0824 1.5074 1.3372 1.0954 1.0951 1.0905 1.0841 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 8 4 4 6 5 5 9 5 5 10 3 3 4 1 1 6 7 7 11 2 2 9 8 8 13 12 12 12 19 19 20 12 12 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 15 15 6 7 7 9 16 16 10 17 17 4 12 12 6 11 11 11 18 18 9 10 10 13 14 14 19 20 21 20 21 21 22 23 23 129.3577 113.9371 116.698 123.8533 116.9383 119.2078 119.6739 120.6508 119.6752 120.5913 119.9162 119.4925 122.5124 122.3875 115.1001 117.6296 121.307 121.0634 120.421 120.01 119.569 122.0715 118.8859 119.0426 120.1686 117.4655 122.3659 111.6146 111.5339 110.2707 107.5743 107.7603 107.9216 120.8542 121.5152 117.6306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 3 3 4 4 1 1 6 6 7 7 18 18 8 8 8 14 14 14 8 8 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 6 7 6 7 3 12 3 12 9 16 9 16 10 17 10 17 1 11 1 11 11 18 11 18 13 14 13 14 2 10 2 10 2 9 2 9 19 20 21 19 20 21 22 23 22 3.0209 -177.2607 -177.9971 1.7213 -0.224 179.7169 -179.1825 0.7584 179.7759 -0.167 0.0635 -179.8794 -179.7859 0.2239 -0.0539 179.9559 179.9928 -0.0372 -0.0638 179.9063 0.0168 -179.971 -179.993 0.0192 -177.6802 2.3502 2.3788 -177.5908 -0.0443 179.9687 179.9868 -0.0003 -179.9769 0.0105 0.0109 179.9983 -61.2647 59.0996 178.9926 118.7035 -120.9322 -1.0393 179.9878 0.0393 0.0188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0209364272 PCM SMD-Coulomb. 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1.2927354 0.2401950 0.2028783 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= 388 388 388 388 388 MxSgAt= 23 MxSgA2= 23. 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= 378 RedAO= T EigKep= 1.07D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 5.20D-07 NBFU= 377 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= 388 388 388 388 388 MxSgAt= 23 MxSgA2= 23. 1 -1.94019127e+00 -2.92759850e+00 2.60225222e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007072513 -0.015081079 -0.001609219 0.015717888 0.004835943 0.000518984 0.007611286 -0.018773369 -0.001847380 -0.000847246 0.003875396 0.000377067 0.002773947 0.000391913 0.000053046 -0.001942598 -0.004769933 -0.000515077 -0.000654156 0.005088024 0.000518884 -0.008708343 0.010069842 0.000780025 -0.004718385 0.004210231 0.000464840 0.000099913 0.005560698 0.000583400 -0.006431945 0.000390139 0.000025703 -0.000653191 0.001095679 0.000135100 -0.003145242 0.003706676 0.000397860 -0.005177828 -0.004226283 -0.000021905 -0.000802436 0.001428386 0.000243237 -0.001462272 0.000284846 0.000033144 -0.001380708 0.000690756 0.000078170 0.001061900 0.000761626 0.000084577 0.001572844 0.000217506 0.001619838 0.001640640 0.000646773 -0.001598664 -0.001910132 -0.000396487 -0.000010156 -0.001639574 0.000984448 -0.000065219 0.001923124 -0.000991730 -0.000246255 0.018773369 0.004559889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1437.08065302706 -1437.08065338890 -0.000000361831 -1437.08065339341 -0.000000004511 -1437.08065339348 -0.000000000075 -1437.08065339386 -0.000000000375 -1437.08065339380 0.000000000053 -1437.08065339383 -0.000000000028 -1437.08065339 7 1.432658000911e+03 -5.414112556968e+03 1.532338787015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774555728 LenY= 3774401623 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) PT69940.600S Fri Sep 9 19:16:15 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O N C C C C C C C C C C H H H H H H H H H 0.419628 0.430505 -0.499940 -0.066244 -0.334110 -0.060509 -0.658433 0.107579 0.330280 -0.939813 0.215216 0.602623 -0.726695 -0.620598 0.347832 0.204674 0.172970 0.190930 0.185451 0.185677 0.175169 0.170094 0.167712 -0.00000 -101.56709 -101.56671 -19.10831 -14.36790 -10.29567 -10.25705 -10.25181 -10.24357 -10.19872 -10.19711 -10.19481 -10.19272 -10.17577 -10.16779 -9.48169 -9.48124 -7.24636 -7.24591 -7.23659 -7.23611 -7.23603 -7.23563 -1.05871 -0.96109 -0.92116 -0.86787 -0.84737 -0.81241 -0.76241 -0.74814 -0.69580 -0.66663 -0.63642 -0.60411 -0.57546 -0.54229 -0.50292 -0.49750 -0.48942 -0.46084 -0.45775 -0.45270 -0.44104 -0.42765 -0.42706 -0.40888 -0.40669 -0.39222 -0.38370 -0.36797 -0.36535 -0.35795 -0.33926 -0.31999 -0.31088 -0.28160 -0.27473 -0.26871 -0.23877 -0.06392 -0.03582 -0.01674 -0.01621 0.00245 0.01446 0.02225 0.02661 0.03850 0.04225 0.04334 0.04776 0.05467 0.05986 0.06184 0.06656 0.07226 0.07371 0.08082 0.08698 0.08868 0.08999 0.09927 0.10402 0.11014 0.11143 0.11631 0.12142 0.12813 0.13291 0.13756 0.13974 0.14311 0.14919 0.15488 0.15922 0.16563 0.16579 0.17122 0.17995 0.18513 0.18857 0.18999 0.19135 0.19666 0.20084 0.20650 0.21535 0.21732 0.21853 0.22044 0.22929 0.23919 0.24052 0.24522 0.24546 0.25290 0.25625 0.26331 0.26495 0.26923 0.27578 0.27931 0.28768 0.29138 0.29524 0.29904 0.30234 0.30763 0.32605 0.32898 0.33181 0.33660 0.34845 0.36169 0.36968 0.38954 0.41073 0.42518 0.43495 0.44069 0.44429 0.44915 0.45707 0.46087 0.47401 0.47566 0.48379 0.49737 0.51403 0.52412 0.53160 0.53279 0.55691 0.56111 0.57250 0.57426 0.58717 0.59104 0.59807 0.60220 0.61098 0.61801 0.62316 0.63166 0.63914 0.64873 0.66183 0.66448 0.67724 0.68189 0.69546 0.70239 0.70430 0.71438 0.73672 0.75119 0.77317 0.77961 0.78272 0.79240 0.82579 0.83889 0.84172 0.84831 0.85154 0.85457 0.85853 0.86261 0.87037 0.87693 0.88350 0.90286 0.90521 0.91518 0.92377 0.93248 0.94060 0.95042 0.95215 0.96405 0.96887 0.97667 0.98743 1.01620 1.02631 1.04065 1.04783 1.06245 1.09055 1.10264 1.10476 1.11586 1.12976 1.13385 1.15753 1.20320 1.22585 1.25054 1.25142 1.25637 1.27281 1.28444 1.28685 1.32455 1.35827 1.37950 1.38866 1.40400 1.46076 1.46453 1.48904 1.49299 1.51422 1.52969 1.53334 1.54503 1.55830 1.56252 1.56946 1.59934 1.60363 1.61475 1.64875 1.66308 1.68061 1.69150 1.70147 1.71649 1.72293 1.76413 1.78616 1.80157 1.81808 1.83197 1.84739 1.85905 1.87375 1.88437 1.90428 1.90731 1.93607 1.95157 1.95969 1.97614 1.99236 2.01204 2.02090 2.04760 2.07854 2.09207 2.11650 2.12704 2.17209 2.19250 2.21841 2.23871 2.24854 2.26130 2.26980 2.29155 2.30116 2.30996 2.34069 2.39258 2.40970 2.42390 2.43312 2.43633 2.46418 2.47486 2.50553 2.51800 2.52878 2.56742 2.57006 2.57505 2.59932 2.61737 2.63508 2.64175 2.70116 2.71196 2.72401 2.72871 2.73646 2.77349 2.77393 2.78035 2.78619 2.78692 2.81372 2.84038 2.84796 2.86853 2.87795 2.89350 2.92956 2.94313 2.96731 2.97660 3.01157 3.06223 3.10702 3.13547 3.16372 3.16515 3.20626 3.27865 3.31116 3.33233 3.33704 3.38524 3.48754 3.52080 3.55971 3.60596 3.65284 3.72500 3.77223 3.78851 3.85143 3.86603 3.88646 3.94131 3.95598 4.08463 4.14972 4.26307 4.33013 4.83215 4.84913 5.04809 5.11380 5.28045 5.79853 9.75537 9.79603 23.47997 23.72184 23.84161 23.89246 23.91057 23.96424 23.99520 24.07314 24.15349 24.23202 25.77840 25.86698 26.07870 26.20216 26.49448 26.75560 35.63410 50.02998 215.74521 215.79104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O N C C C C C C C C C C H H H H H H H H H 0.425540 0.438648 -0.503422 -0.067257 -0.375319 -0.071379 -0.621908 0.084181 0.369873 -0.956615 0.187195 0.619084 -0.725270 -0.619129 0.346842 0.207851 0.176107 0.194774 0.185076 0.186815 0.176643 0.172350 0.169321 -0.00000 -2.04346663e+00 -3.00616915e+00 4.98463585e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1940 -7.6409 0.1267 9.2400 -88.4587 -91.8877 -99.8174 10.1530 -0.3657 0.0986 4.9292 1.5002 -6.4294 10.1530 -0.3657 0.0986 -129.1662 -31.8335 0.5325 5.0479 -33.2819 0.3473 6.2909 2.0525 -0.2495 0.9068 -4857.2263 -1017.2458 -121.5344 69.6165 0.6417 32.1616 2.1162 -1.5553 -0.3744 -1049.3146 -969.4615 -209.5369 -4.5281 0.3672 12.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1437.0806534 6.09E-9 3.523E-6 4.5173937,0.1640674,-4.6814611,-7.3291832,-0.6502868,0.7120553 C01 [X(C10H9Cl2N1O1)] -2.2116986 2.8688449 0.3056335 0.000003527 -0.000001526 -0.000003857 0.000003632 0.000001017 0.000004435 -0.000005121 0.000002407 -0.000005166 0.000004178 -0.000004305 0.000005910 -0.000004502 -0.000000624 -0.000000826 0.000002221 0.000005954 -0.000002066 0.000001564 -0.000000849 0.000005517 0.000005849 -0.000002296 -0.000004596 -0.000005037 -0.000001417 -0.000000716 0.000000228 0.000000993 0.000005469 -0.000001920 0.000004460 0.000003713 0.000003242 0.000000327 -0.000002018 -0.000004339 -0.000005452 -0.000001436 -0.000001268 -0.000001864 -0.000004937 0.000002360 0.000001368 -0.000001062 0.000000337 -0.000000189 -0.000003772 -0.000000432 0.000000736 0.000006600 -0.000002734 0.000001002 0.000008502 -0.000001037 -0.000001955 0.000003975 -0.000001545 0.000004164 0.000001229 -0.000000076 0.000000551 0.000000326 0.000000328 -0.000000961 -0.000006541 0.000000544 -0.000001541 -0.000008684 221.01909999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.636,-1.8522,-.2803;3.996,1.0583,.1348;-2.3541,-1.7031,-.1568;-1.9421,.5332,.0543;-.5371,.5766,.0654;.2783,-.5481,-.0949;.0588,1.8347,.2438;-2.7755,-.5458,-.0488;1.6635,-.4042,-.0741;1.437,1.9653,.2625;2.2545,.8467,.1038;-4.245,-.2225,-.0199;-4.7038,1.2111,.0609;-5.103,-1.2471,-.0678;-2.3813,1.439,.1516;-.1543,-1.5243,-.2353;-.5625,2.7146,.3685;1.8866,2.9401,.4012;-4.3533,1.6958,.9786;-4.3347,1.7996,-.7856;-5.7932,1.2601,.0541;-6.1735,-1.0771,-.05;-4.758,-2.2724,-.1246; Gaussian 16 GINC-BELVIS25 APULGAR Optimization chloranocryl CONF4 water EM64L-G16RevC.01 63 C1[X(C10H9Cl2NO)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.636,-1.8522,-.2803;3.996,1.0583,.1348;-2.3541,-1.7031,-.1568;-1.9421,.5332,.0543;-.5371,.5766,.0654;.2783,-.5481,-.0949;.0588,1.8347,.2438;-2.7755,-.5458,-.0488;1.6635,-.4042,-.0741;1.437,1.9653,.2625;2.2545,.8467,.1038;-4.245,-.2225,-.0199;-4.7038,1.2111,.0609;-5.103,-1.2471,-.0678;-2.3813,1.439,.1516;-.1543,-1.5243,-.2353;-.5625,2.7146,.3685;1.8866,2.94,.4012;-4.3533,1.6958,.9786;-4.3347,1.7996,-.7856;-5.7932,1.2601,.0541;-6.1735,-1.0771,-.05;-4.758,-2.2724,-.1246; Optimization chloranocryl CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/group5/chloranocryl/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 12 12 13 13 13 14 14 9 11 8 5 8 15 6 7 9 16 10 17 12 11 11 18 13 14 19 20 21 22 23 1.7564 1.7546 1.2363 1.4057 1.3673 1.0113 1.3984 1.4035 1.3928 1.0769 1.3845 1.0843 1.5049 1.3949 1.3945 1.0824 1.5074 1.3372 1.0954 1.0951 1.0905 1.0841 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 8 4 4 6 5 5 9 5 5 10 3 3 4 1 1 6 7 7 11 2 2 9 8 8 13 12 12 12 19 19 20 12 12 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 15 15 6 7 7 9 16 16 10 17 17 4 12 12 6 11 11 11 18 18 9 10 10 13 14 14 19 20 21 20 21 21 22 23 23 129.3577 113.9371 116.698 123.8533 116.9383 119.2078 119.6739 120.6508 119.6752 120.5913 119.9162 119.4925 122.5124 122.3875 115.1001 117.6296 121.307 121.0634 120.421 120.01 119.569 122.0715 118.8859 119.0426 120.1686 117.4655 122.3659 111.6146 111.5339 110.2707 107.5743 107.7603 107.9216 120.8542 121.5152 117.6306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 3 3 4 4 1 1 6 6 7 7 18 18 8 8 8 14 14 14 8 8 13 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 6 7 6 7 3 12 3 12 9 16 9 16 10 17 10 17 1 11 1 11 11 18 11 18 13 14 13 14 2 10 2 10 2 9 2 9 19 20 21 19 20 21 22 23 22 23 3.0209 -177.2607 -177.9971 1.7213 -0.224 179.7169 -179.1825 0.7584 179.7759 -0.167 0.0635 -179.8794 -179.7859 0.2239 -0.0539 179.9559 179.9928 -0.0372 -0.0638 179.9063 0.0168 -179.971 -179.993 0.0192 -177.6802 2.3502 2.3788 -177.5908 -0.0443 179.9687 179.9868 -0.0003 -179.9769 0.0105 0.0109 179.9983 -61.2647 59.0996 178.9926 118.7035 -120.9322 -1.0393 179.9878 0.0393 0.0188 -179.9296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00179 0.00792 0.00859 0.01467 0.01615 0.01720 0.01765 0.01809 0.02127 0.02368 0.02506 0.02748 0.02807 0.02987 0.03089 0.04171 0.05355 0.05727 0.05959 0.10168 0.11187 0.11545 0.12131 0.12466 0.12735 0.14231 0.14452 0.14817 0.15104 0.17166 0.18038 0.18504 0.19374 0.19816 0.21094 0.22016 0.22800 0.23877 0.26950 0.30353 0.30880 0.32870 0.33396 0.34216 0.34431 0.34946 0.35638 0.35970 0.36021 0.36201 0.37242 0.37839 0.41329 0.44412 0.45490 0.45802 0.47351 0.48576 0.50295 0.57630 0.60801 0.71843 Angle between quadratic step and forces= 78.61 degrees. 1 2 0.00012347 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.31913 3.31573 2.33630 2.65636 2.58389 1.91110 2.64265 2.65226 2.63199 2.03504 2.61635 2.04909 2.84388 2.63595 2.63532 2.04540 2.84854 2.52698 2.07009 2.06935 2.06081 2.04868 2.04720 2.25772 1.98858 2.03676 2.16165 2.04096 2.08057 2.08870 2.10575 2.08873 2.10472 2.09293 2.08554 2.13824 2.13607 2.00888 2.05302 2.11721 2.11295 2.10174 2.09457 2.08687 2.13055 2.07495 2.07768 2.09734 2.05016 2.13569 1.94804 1.94663 1.92459 1.87753 1.88077 1.88359 2.10930 2.12084 2.05304 0.05273 -3.09378 -3.10664 0.03004 -0.00391 3.13665 -3.12732 0.01324 3.13768 -0.00291 0.00111 -3.13949 -3.13786 0.00391 -0.00094 3.14082 3.14147 -0.00065 -0.00111 3.13996 0.00029 -3.14109 -3.14147 0.00034 -3.10110 0.04102 0.04152 -3.09954 -0.00077 3.14105 3.14136 -0.00000 -3.14119 0.00018 0.00019 3.14156 -1.06927 1.03148 3.12401 2.07177 -2.11067 -0.01814 3.14138 0.00069 0.00033 -3.14036 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00021 0.00020 0.00038 0.00036 0.00009 0.00007 -0.00008 -0.00010 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00019 -0.00018 -0.00016 -0.00016 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00012 0.00012 0.00012 0.00011 0.00012 0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00021 0.00020 0.00038 0.00036 0.00009 0.00007 -0.00008 -0.00010 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00019 -0.00018 -0.00016 -0.00016 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00012 0.00012 0.00012 0.00011 0.00012 0.00012 0.00001 -0.00001 0.00001 -0.00001 3.31915 3.31575 2.33629 2.65635 2.58389 1.91110 2.64265 2.65226 2.63198 2.03505 2.61636 2.04909 2.84389 2.63596 2.63532 2.04540 2.84854 2.52699 2.07009 2.06936 2.06081 2.04868 2.04720 2.25773 1.98856 2.03677 2.16165 2.04096 2.08056 2.08871 2.10575 2.08872 2.10472 2.09294 2.08553 2.13825 2.13604 2.00889 2.05303 2.11720 2.11295 2.10174 2.09455 2.08689 2.13054 2.07496 2.07768 2.09737 2.05015 2.13567 1.94804 1.94666 1.92460 1.87751 1.88077 1.88357 2.10930 2.12085 2.05304 0.05294 -3.09359 -3.10626 0.03040 -0.00382 3.13672 -3.12740 0.01314 3.13767 -0.00293 0.00111 -3.13949 -3.13784 0.00392 -0.00093 3.14082 3.14146 -0.00066 -0.00111 3.13996 0.00028 -3.14109 -3.14147 0.00034 -3.10129 0.04084 0.04135 -3.09971 -0.00077 3.14105 3.14137 0.00000 -3.14118 0.00019 0.00019 3.14156 -1.06915 1.03160 3.12413 2.07188 -2.11055 -0.01802 3.14139 0.00068 0.00034 -3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000817 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.806509e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 12 12 13 13 13 14 14 9 11 8 5 8 15 6 7 9 16 10 17 12 11 11 18 13 14 19 20 21 22 23 1.7564 1.7546 1.2363 1.4057 1.3673 1.0113 1.3984 1.4035 1.3928 1.0769 1.3845 1.0843 1.5049 1.3949 1.3945 1.0824 1.5074 1.3372 1.0954 1.0951 1.0905 1.0841 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 8 4 4 6 5 5 9 5 5 10 3 3 4 1 1 6 7 7 11 2 2 9 8 8 13 12 12 12 19 19 20 12 12 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 15 15 6 7 7 9 16 16 10 17 17 4 12 12 6 11 11 11 18 18 9 10 10 13 14 14 19 20 21 20 21 21 22 23 23 129.3577 113.9371 116.698 123.8533 116.9383 119.2078 119.6739 120.6508 119.6752 120.5913 119.9162 119.4925 122.5124 122.3875 115.1001 117.6296 121.307 121.0634 120.421 120.01 119.569 122.0715 118.8859 119.0426 120.1686 117.4655 122.3659 111.6146 111.5339 110.2707 107.5743 107.7603 107.9216 120.8542 121.5152 117.6306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 3 3 4 4 1 1 6 6 7 7 18 18 8 8 8 14 14 14 8 8 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 6 7 6 7 3 12 3 12 9 16 9 16 10 17 10 17 1 11 1 11 11 18 11 18 13 14 13 14 2 10 2 10 2 9 2 9 19 20 21 19 20 21 22 23 22 3.0209 -177.2607 -177.9971 1.7213 -0.224 179.7169 -179.1825 0.7584 179.7759 -0.167 0.0635 -179.8794 -179.7859 0.2239 -0.0539 179.9559 179.9928 -0.0372 -0.0638 179.9063 0.0168 -179.971 -179.993 0.0192 -177.6802 2.3502 2.3788 -177.5908 -0.0443 179.9687 179.9868 -0.0003 -179.9769 0.0105 0.0109 179.9983 -61.2647 59.0996 178.9926 118.7035 -120.9322 -1.0393 179.9878 0.0393 0.0188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 378 A 378 610 392 59 59 1012.0469003810 23 23 23 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 -0.0211128977 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.239242 0.000000 4.993840 6.930633 0.000000 5.173123 5.961826 2.283697 0.000000 4.010886 4.559192 2.923602 1.405685 0.000000 2.700703 4.056484 2.875214 2.474202 1.398431 0.000000 4.528791 4.014530 4.300967 2.394446 1.403515 2.416815 0.000000 5.571801 6.961378 1.236317 1.367335 2.506656 3.054151 3.712959 0.000000 1.756409 2.761062 4.223060 3.727631 2.413288 1.392789 2.772876 4.441307 0.000000 4.037972 2.717986 5.291963 3.675939 2.421684 2.790663 1.384515 4.914076 2.403983 0.000000 2.752600 1.754610 5.273313 4.208569 2.804914 2.427025 2.411835 5.221442 1.394883 1.394550 0.000000 7.076175 8.341414 2.405500 2.424901 3.793992 4.535620 4.777519 1.504914 5.911511 6.095231 6.588033 0.000000 7.960719 8.701495 3.749779 2.843700 4.214730 5.285864 4.806759 2.610939 6.570349 6.190265 6.967983 1.507382 0.000000 7.765534 9.388709 2.787902 3.629841 4.918407 5.426533 6.019868 2.430889 6.818737 7.293848 7.651528 1.337221 2.493686 0.000000 6.015975 6.388738 3.157230 1.011308 2.037709 3.329101 2.473750 2.033445 4.450683 3.856062 4.673767 2.502643 2.335390 3.830195 0.000000 2.809843 4.902218 2.208443 2.741112 2.156575 1.076897 3.399723 2.804145 2.141193 3.867473 3.396867 4.298291 5.316810 4.959309 3.727001 0.000000 5.613110 4.855741 4.795977 2.600075 2.159547 3.401069 1.084329 3.962579 3.857186 2.137950 3.390398 4.726363 4.416526 6.041644 2.232153 4.301134 0.000000 4.898103 2.839289 6.312943 4.535657 3.401946 3.873042 2.141833 5.838620 3.385241 1.082379 2.146168 6.912036 6.821957 8.161302 4.531128 4.949844 2.459703 0.000000 7.938735 8.416036 4.103442 2.831932 4.080413 5.257304 4.475035 2.927423 6.459062 5.840653 6.719319 2.165342 1.095443 3.212101 2.153754 5.429048 3.972453 6.388919 0.000000 7.885511 8.414123 4.072666 2.834351 4.079396 5.221900 4.512612 2.911126 6.429673 5.868453 6.716889 2.164046 1.095053 3.222979 2.196320 5.369073 4.049522 6.435372 1.767353 0.000000 8.991665 9.791661 4.544495 3.919124 5.300371 6.336796 5.883235 3.518288 7.641226 7.267548 8.058489 2.144879 1.090532 2.603302 3.417962 6.295587 5.438287 7.869112 1.765802 1.767298 0.000000 8.846590 10.392986 3.871902 4.528715 5.875143 6.473622 6.885292 3.439299 7.865864 8.202105 8.646181 2.109604 2.721789 1.084113 4.555441 6.038708 6.784986 9.017066 3.472805 3.492502 2.370209 0.000000 7.407556 9.369812 2.470622 3.979066 5.095942 5.323325 6.340806 2.630023 6.687853 7.515720 7.678257 2.115716 3.488865 1.083329 4.415783 4.665401 6.535728 8.461509 4.138567 4.146953 3.685425 1.854252 0.000000 C10H9Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.6612,2.0645,.0419;4.1865,-.7925,-.022;-2.3117,1.6172,-.0486;-1.7722,-.601,.0112;-.367,-.5652,.0014;.3824,.6153,.0222;.3003,-1.7997,-.0252;-2.6661,.4333,-.0146;1.7736,.5491,.015;1.6838,-1.8527,-.0319;2.4356,-.6783,-.012;-4.1147,.0256,-.0001;-4.4908,-1.4311,.0944;-5.0298,.9978,-.074;-2.1587,-1.5354,.0254;-.1056,1.575,.0447;-.2693,-2.7221,-.0408;2.1888,-2.8099,-.0529;-4.1095,-2.0024,-.759;-4.0922,-1.8909,1.0048;-5.5757,-1.5409,.1102;-6.0889,.7662,-.0681;-4.744,2.0405,-.1426; 1.2927354 0.2401950 0.2028783 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= 378 RedAO= T EigKep= 1.07D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 5.20D-07 NBFU= 377 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= 388 388 388 388 388 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1437.08065339384 -1437.08065339 1 1.432658001381e+03 -5.414112556195e+03 1.532338785772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774555728 LenY= 3774401623 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7093 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2595897898. 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= 71631 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.61D-14 1.39D-09 XBig12= 2.83D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.61D-14 1.39D-09 XBig12= 3.46D+01 1.66D+00. 69 vectors produced by pass 2 Test12= 2.61D-14 1.39D-09 XBig12= 3.64D-01 7.18D-02. 69 vectors produced by pass 3 Test12= 2.61D-14 1.39D-09 XBig12= 2.22D-03 5.47D-03. 69 vectors produced by pass 4 Test12= 2.61D-14 1.39D-09 XBig12= 7.97D-06 2.95D-04. 64 vectors produced by pass 5 Test12= 2.61D-14 1.39D-09 XBig12= 1.85D-08 1.37D-05. 34 vectors produced by pass 6 Test12= 2.61D-14 1.39D-09 XBig12= 2.85D-11 5.95D-07. 3 vectors produced by pass 7 Test12= 2.61D-14 1.39D-09 XBig12= 3.37D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 446 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.065 -24.717 245.108 1.332 -0.725 122.427 323.318 -22.420 269.174 1.387 -0.563 131.461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14892.300S Fri Sep 9 19:31:56 2022 -101.56709 -101.56671 -19.10831 -14.36790 -10.29567 -10.25705 -10.25181 -10.24357 -10.19872 -10.19711 -10.19481 -10.19272 -10.17577 -10.16779 -9.48169 -9.48124 -7.24636 -7.24591 -7.23659 -7.23611 -7.23603 -7.23563 -1.05871 -0.96109 -0.92116 -0.86787 -0.84737 -0.81241 -0.76241 -0.74814 -0.69580 -0.66663 -0.63642 -0.60411 -0.57546 -0.54229 -0.50292 -0.49750 -0.48942 -0.46084 -0.45775 -0.45270 -0.44104 -0.42765 -0.42706 -0.40888 -0.40669 -0.39222 -0.38370 -0.36797 -0.36535 -0.35795 -0.33926 -0.31999 -0.31088 -0.28160 -0.27473 -0.26871 -0.23877 -0.06392 -0.03582 -0.01674 -0.01621 0.00245 0.01446 0.02225 0.02661 0.03850 0.04225 0.04334 0.04776 0.05467 0.05986 0.06184 0.06656 0.07226 0.07371 0.08082 0.08698 0.08868 0.08999 0.09927 0.10402 0.11014 0.11143 0.11631 0.12142 0.12813 0.13291 0.13756 0.13974 0.14311 0.14919 0.15488 0.15922 0.16563 0.16579 0.17122 0.17995 0.18513 0.18857 0.18999 0.19135 0.19666 0.20084 0.20650 0.21535 0.21732 0.21853 0.22044 0.22929 0.23919 0.24052 0.24522 0.24546 0.25290 0.25625 0.26331 0.26495 0.26923 0.27578 0.27931 0.28768 0.29138 0.29524 0.29904 0.30234 0.30763 0.32605 0.32898 0.33181 0.33660 0.34845 0.36169 0.36968 0.38954 0.41073 0.42518 0.43495 0.44069 0.44429 0.44915 0.45707 0.46087 0.47401 0.47566 0.48379 0.49737 0.51403 0.52412 0.53160 0.53279 0.55691 0.56111 0.57250 0.57426 0.58717 0.59104 0.59807 0.60220 0.61098 0.61801 0.62316 0.63166 0.63914 0.64873 0.66183 0.66448 0.67724 0.68189 0.69546 0.70239 0.70430 0.71438 0.73672 0.75119 0.77317 0.77961 0.78272 0.79240 0.82579 0.83889 0.84172 0.84831 0.85154 0.85457 0.85853 0.86261 0.87037 0.87693 0.88350 0.90286 0.90521 0.91518 0.92377 0.93248 0.94060 0.95042 0.95215 0.96405 0.96887 0.97667 0.98743 1.01620 1.02631 1.04065 1.04783 1.06245 1.09055 1.10264 1.10476 1.11586 1.12976 1.13385 1.15753 1.20320 1.22585 1.25054 1.25142 1.25637 1.27281 1.28444 1.28685 1.32455 1.35827 1.37950 1.38866 1.40400 1.46076 1.46453 1.48904 1.49299 1.51422 1.52969 1.53334 1.54503 1.55830 1.56252 1.56946 1.59934 1.60363 1.61475 1.64875 1.66308 1.68061 1.69150 1.70147 1.71649 1.72293 1.76413 1.78616 1.80157 1.81808 1.83197 1.84739 1.85905 1.87375 1.88437 1.90428 1.90731 1.93607 1.95157 1.95969 1.97614 1.99236 2.01204 2.02090 2.04760 2.07854 2.09207 2.11650 2.12704 2.17209 2.19250 2.21841 2.23871 2.24854 2.26130 2.26980 2.29155 2.30116 2.30996 2.34069 2.39258 2.40970 2.42390 2.43312 2.43633 2.46418 2.47486 2.50553 2.51800 2.52878 2.56742 2.57006 2.57505 2.59932 2.61737 2.63508 2.64175 2.70116 2.71196 2.72401 2.72871 2.73646 2.77349 2.77393 2.78035 2.78619 2.78692 2.81372 2.84038 2.84796 2.86853 2.87795 2.89350 2.92956 2.94313 2.96731 2.97660 3.01157 3.06223 3.10702 3.13547 3.16372 3.16515 3.20626 3.27865 3.31116 3.33233 3.33704 3.38524 3.48754 3.52080 3.55971 3.60596 3.65284 3.72500 3.77223 3.78851 3.85143 3.86603 3.88646 3.94131 3.95598 4.08463 4.14972 4.26307 4.33013 4.83215 4.84913 5.04809 5.11380 5.28045 5.79853 9.75537 9.79603 23.47997 23.72184 23.84161 23.89246 23.91057 23.96424 23.99520 24.07314 24.15349 24.23202 25.77840 25.86698 26.07870 26.20216 26.49448 26.75560 35.63410 50.02998 215.74521 215.79104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O N C C C C C C C C C C H H H H H H H H H 0.425540 0.438648 -0.503422 -0.067257 -0.375319 -0.071379 -0.621909 0.084181 0.369873 -0.956615 0.187195 0.619084 -0.725270 -0.619130 0.346842 0.207851 0.176108 0.194774 0.185075 0.186815 0.176643 0.172350 0.169321 -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 N C C C C C C C C C C 0.425540 0.438648 -0.503422 0.279585 -0.375319 0.136472 -0.445801 0.084181 0.369873 -0.761841 0.187195 0.619084 -0.176737 -0.277459 0.00000 -2.04346582e+00 -3.00616971e+00 4.98464126e-02 3.23064884e+02 -2.47167044e+01 2.45108177e+02 1.33175205e+00 -7.25208675e-01 1.22426970e+02 -12.3634 -4.8755 -0.0011 -0.0004 0.0012 8.4986 30.6631 46.0992 64.7076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3449 46.0407 63.9758 98.6979 127.0456 192.5760 195.4743 216.8455 264.4758 283.3371 324.7146 385.0687 403.6852 409.0287 432.9653 446.3977 464.1092 503.4748 590.9183 599.1311 612.7938 661.7755 680.4312 706.0165 711.0601 817.6903 828.7279 887.7904 891.3445 921.5443 966.7104 971.5123 981.9361 1029.9194 1041.0532 1070.7686 1138.3052 1177.5027 1217.5718 1251.6824 1279.6890 1294.4137 1334.8161 1407.5927 1411.3829 1426.4694 1481.7408 1492.2360 1501.4421 1548.4067 1608.2328 1631.7031 1645.6532 1693.8521 3023.7026 3073.8535 3116.7528 3146.0203 3185.6076 3205.0890 3236.3860 3256.9206 3602.1322 5.8589 5.5206 4.7155 6.3359 5.4913 10.2996 5.6284 7.5288 10.6597 1.0736 5.2378 4.3391 7.3539 4.3831 3.5586 3.1303 6.1851 6.0667 3.9307 3.8957 1.2018 1.3301 6.8614 3.3441 7.1077 2.4756 1.4124 1.6009 4.2596 5.7256 2.1500 1.3430 1.3377 5.1381 1.3837 1.4884 2.0956 2.5850 1.6040 2.5555 1.9800 2.7454 5.1757 1.5045 1.9645 1.2694 1.0421 1.1094 2.6461 2.5468 7.8076 6.1601 2.2430 5.4339 1.0387 1.1009 1.1001 1.0606 1.0904 1.0952 1.1171 1.0923 1.0773 0.0026 0.0069 0.0114 0.0364 0.0522 0.2250 0.1267 0.2086 0.4393 0.0508 0.3254 0.3791 0.7061 0.4321 0.3930 0.3675 0.7849 0.9061 0.8087 0.8239 0.2659 0.3432 1.8717 0.9821 2.1173 0.9752 0.5715 0.7434 1.9939 2.8649 1.1838 0.7469 0.7599 3.2111 0.8835 1.0055 1.5998 2.1117 1.4010 2.3590 1.9104 2.7102 5.4333 1.7562 2.3056 1.5219 1.3481 1.4555 3.5146 3.5976 11.8978 9.6631 3.5789 9.1858 5.5954 6.1289 6.2964 6.1848 6.5194 6.6286 6.8938 6.8263 8.2355 7.9147 7.2704 3.4433 2.0997 0.2529 0.4970 1.7731 0.2708 0.3377 0.7586 0.0928 17.8170 12.3463 5.2962 0.5820 11.8614 16.6034 40.2614 28.5567 0.5353 135.1876 0.2498 28.9935 4.3299 18.9086 36.2499 46.7795 52.2665 24.6021 34.1040 19.9933 0.2666 67.9364 30.3415 44.5562 1.5650 76.9116 152.5363 18.4945 116.4595 55.5854 28.7536 210.0847 67.7435 201.7769 23.4766 25.6224 182.5646 470.2451 475.1823 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.636,-1.8522,-.2803;3.996,1.0583,.1348;-2.3541,-1.7031,-.1568;-1.9421,.5332,.0543;-.5371,.5766,.0654;.2783,-.5481,-.0949;.0588,1.8347,.2438;-2.7755,-.5458,-.0488;1.6635,-.4042,-.0741;1.437,1.9653,.2625;2.2545,.8467,.1038;-4.245,-.2225,-.0199;-4.7038,1.2111,.0609;-5.103,-1.2471,-.0678;-2.3813,1.439,.1516;-.1543,-1.5243,-.2353;-.5625,2.7146,.3685;1.8866,2.9401,.4012;-4.3533,1.6958,.9786;-4.3347,1.7996,-.7856;-5.7932,1.2601,.0541;-6.1735,-1.0771,-.05;-4.758,-2.2724,-.1246; Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C10H9Cl2NO)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.636,-1.8522,-.2803;3.996,1.0583,.1348;-2.3541,-1.7031,-.1568;-1.9421,.5332,.0543;-.5371,.5766,.0654;.2783,-.5481,-.0949;.0588,1.8347,.2438;-2.7755,-.5458,-.0488;1.6635,-.4042,-.0741;1.437,1.9653,.2625;2.2545,.8467,.1038;-4.245,-.2225,-.0199;-4.7038,1.2111,.0609;-5.103,-1.2471,-.0678;-2.3813,1.439,.1516;-.1543,-1.5243,-.2353;-.5625,2.7146,.3685;1.8866,2.94,.4012;-4.3533,1.6958,.9786;-4.3347,1.7996,-.7856;-5.7932,1.2601,.0541;-6.1735,-1.0771,-.05;-4.758,-2.2724,-.1246; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/ch #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction chloranocryl CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 392 A 378 A 378 610 392 59 59 1012.0469003810 23 23 23 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 -0.0211128977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.239242 0.000000 4.993840 6.930633 0.000000 5.173123 5.961826 2.283697 0.000000 4.010886 4.559192 2.923602 1.405685 0.000000 2.700703 4.056484 2.875214 2.474202 1.398431 0.000000 4.528791 4.014530 4.300967 2.394446 1.403515 2.416815 0.000000 5.571801 6.961378 1.236317 1.367335 2.506656 3.054151 3.712959 0.000000 1.756409 2.761062 4.223060 3.727631 2.413288 1.392789 2.772876 4.441307 0.000000 4.037972 2.717986 5.291963 3.675939 2.421684 2.790663 1.384515 4.914076 2.403983 0.000000 2.752600 1.754610 5.273313 4.208569 2.804914 2.427025 2.411835 5.221442 1.394883 1.394550 0.000000 7.076175 8.341414 2.405500 2.424901 3.793992 4.535620 4.777519 1.504914 5.911511 6.095231 6.588033 0.000000 7.960719 8.701495 3.749779 2.843700 4.214730 5.285864 4.806759 2.610939 6.570349 6.190265 6.967983 1.507382 0.000000 7.765534 9.388709 2.787902 3.629841 4.918407 5.426533 6.019868 2.430889 6.818737 7.293848 7.651528 1.337221 2.493686 0.000000 6.015975 6.388738 3.157230 1.011308 2.037709 3.329101 2.473750 2.033445 4.450683 3.856062 4.673767 2.502643 2.335390 3.830195 0.000000 2.809843 4.902218 2.208443 2.741112 2.156575 1.076897 3.399723 2.804145 2.141193 3.867473 3.396867 4.298291 5.316810 4.959309 3.727001 0.000000 5.613110 4.855741 4.795977 2.600075 2.159547 3.401069 1.084329 3.962579 3.857186 2.137950 3.390398 4.726363 4.416526 6.041644 2.232153 4.301134 0.000000 4.898103 2.839289 6.312943 4.535657 3.401946 3.873042 2.141833 5.838620 3.385241 1.082379 2.146168 6.912036 6.821957 8.161302 4.531128 4.949844 2.459703 0.000000 7.938735 8.416036 4.103442 2.831932 4.080413 5.257304 4.475035 2.927423 6.459062 5.840653 6.719319 2.165342 1.095443 3.212101 2.153754 5.429048 3.972453 6.388919 0.000000 7.885511 8.414123 4.072666 2.834351 4.079396 5.221900 4.512612 2.911126 6.429673 5.868453 6.716889 2.164046 1.095053 3.222979 2.196320 5.369073 4.049522 6.435372 1.767353 0.000000 8.991665 9.791661 4.544495 3.919124 5.300371 6.336796 5.883235 3.518288 7.641226 7.267548 8.058489 2.144879 1.090532 2.603302 3.417962 6.295587 5.438287 7.869112 1.765802 1.767298 0.000000 8.846590 10.392986 3.871902 4.528715 5.875143 6.473622 6.885292 3.439299 7.865864 8.202105 8.646181 2.109604 2.721789 1.084113 4.555441 6.038708 6.784986 9.017066 3.472805 3.492502 2.370209 0.000000 7.407556 9.369812 2.470622 3.979066 5.095942 5.323325 6.340806 2.630023 6.687853 7.515720 7.678257 2.115716 3.488865 1.083329 4.415783 4.665401 6.535728 8.461509 4.138567 4.146953 3.685425 1.854252 0.000000 C10H9Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.6612,2.0645,.0419;4.1865,-.7925,-.022;-2.3117,1.6172,-.0486;-1.7722,-.601,.0112;-.367,-.5652,.0014;.3824,.6153,.0222;.3003,-1.7997,-.0252;-2.6661,.4333,-.0146;1.7736,.5491,.015;1.6838,-1.8527,-.0319;2.4356,-.6783,-.012;-4.1147,.0256,-.0001;-4.4908,-1.4311,.0944;-5.0298,.9978,-.074;-2.1587,-1.5354,.0254;-.1056,1.575,.0447;-.2693,-2.7221,-.0408;2.1888,-2.8099,-.0529;-4.1095,-2.0024,-.759;-4.0922,-1.8909,1.0048;-5.5757,-1.5409,.1102;-6.0889,.7662,-.0681;-4.744,2.0405,-.1426; 1.2927354 0.2401950 0.2028783 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= 378 RedAO= T EigKep= 1.07D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 5.20D-07 NBFU= 377 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= 388 388 388 388 388 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1437.08065339381 -1437.08065339 1 1.432658000915e+03 -5.414112555033e+03 1.532338785076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774555728 LenY= 3774401623 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. PT378.100S Fri Sep 9 19:32:23 2022 -101.56709 -101.56671 -19.10831 -14.36790 -10.29567 -10.25705 -10.25181 -10.24357 -10.19872 -10.19711 -10.19481 -10.19272 -10.17577 -10.16779 -9.48169 -9.48124 -7.24636 -7.24591 -7.23659 -7.23611 -7.23603 -7.23563 -1.05871 -0.96109 -0.92116 -0.86787 -0.84737 -0.81241 -0.76241 -0.74814 -0.69580 -0.66663 -0.63642 -0.60411 -0.57546 -0.54229 -0.50292 -0.49750 -0.48942 -0.46084 -0.45775 -0.45270 -0.44104 -0.42765 -0.42706 -0.40888 -0.40669 -0.39222 -0.38370 -0.36797 -0.36535 -0.35795 -0.33926 -0.31999 -0.31088 -0.28160 -0.27473 -0.26871 -0.23877 -0.06392 -0.03582 -0.01674 -0.01621 0.00245 0.01446 0.02225 0.02661 0.03850 0.04225 0.04334 0.04776 0.05467 0.05986 0.06184 0.06656 0.07226 0.07371 0.08082 0.08698 0.08868 0.08999 0.09927 0.10402 0.11014 0.11143 0.11631 0.12142 0.12813 0.13291 0.13756 0.13974 0.14311 0.14919 0.15488 0.15922 0.16563 0.16579 0.17122 0.17995 0.18513 0.18857 0.18999 0.19135 0.19666 0.20084 0.20650 0.21535 0.21732 0.21853 0.22044 0.22929 0.23919 0.24052 0.24522 0.24546 0.25290 0.25625 0.26331 0.26495 0.26923 0.27578 0.27931 0.28768 0.29138 0.29524 0.29904 0.30234 0.30763 0.32605 0.32898 0.33181 0.33660 0.34845 0.36169 0.36968 0.38954 0.41073 0.42518 0.43495 0.44069 0.44429 0.44915 0.45707 0.46087 0.47401 0.47566 0.48379 0.49737 0.51403 0.52412 0.53160 0.53279 0.55691 0.56111 0.57250 0.57426 0.58717 0.59104 0.59807 0.60220 0.61098 0.61801 0.62316 0.63166 0.63914 0.64873 0.66183 0.66448 0.67724 0.68189 0.69546 0.70239 0.70430 0.71438 0.73672 0.75119 0.77317 0.77961 0.78272 0.79240 0.82579 0.83889 0.84172 0.84831 0.85154 0.85457 0.85853 0.86261 0.87037 0.87693 0.88350 0.90286 0.90521 0.91518 0.92377 0.93248 0.94060 0.95042 0.95215 0.96405 0.96887 0.97667 0.98743 1.01620 1.02631 1.04065 1.04783 1.06245 1.09055 1.10264 1.10476 1.11586 1.12976 1.13385 1.15753 1.20320 1.22585 1.25054 1.25142 1.25637 1.27281 1.28444 1.28685 1.32455 1.35827 1.37950 1.38866 1.40400 1.46076 1.46453 1.48904 1.49299 1.51422 1.52969 1.53334 1.54503 1.55830 1.56252 1.56946 1.59934 1.60363 1.61475 1.64875 1.66308 1.68061 1.69150 1.70147 1.71649 1.72293 1.76413 1.78616 1.80157 1.81808 1.83197 1.84739 1.85905 1.87375 1.88437 1.90428 1.90731 1.93607 1.95157 1.95969 1.97614 1.99236 2.01204 2.02090 2.04760 2.07854 2.09207 2.11650 2.12704 2.17209 2.19250 2.21841 2.23871 2.24854 2.26130 2.26980 2.29155 2.30116 2.30996 2.34069 2.39258 2.40970 2.42390 2.43312 2.43633 2.46418 2.47486 2.50553 2.51800 2.52878 2.56742 2.57006 2.57505 2.59932 2.61737 2.63508 2.64175 2.70116 2.71196 2.72401 2.72871 2.73646 2.77349 2.77393 2.78035 2.78619 2.78692 2.81372 2.84038 2.84796 2.86853 2.87795 2.89350 2.92956 2.94313 2.96731 2.97660 3.01157 3.06223 3.10702 3.13547 3.16372 3.16515 3.20626 3.27865 3.31116 3.33233 3.33704 3.38524 3.48754 3.52080 3.55971 3.60596 3.65284 3.72500 3.77223 3.78851 3.85143 3.86603 3.88646 3.94131 3.95598 4.08463 4.14972 4.26307 4.33013 4.83215 4.84913 5.04809 5.11380 5.28045 5.79853 9.75537 9.79603 23.47997 23.72184 23.84161 23.89246 23.91057 23.96424 23.99520 24.07314 24.15349 24.23202 25.77840 25.86698 26.07870 26.20216 26.49448 26.75560 35.63410 50.02998 215.74521 215.79104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O N C C C C C C C C C C H H H H H H H H H 0.425540 0.438648 -0.503422 -0.067257 -0.375319 -0.071379 -0.621908 0.084181 0.369873 -0.956615 0.187195 0.619083 -0.725270 -0.619129 0.346842 0.207851 0.176107 0.194774 0.185076 0.186815 0.176643 0.172350 0.169321 -0.00000 -5.1940 -7.6409 0.1267 9.2400 -88.4587 -91.8877 -99.8174 10.1530 -0.3657 0.0986 4.9292 1.5002 -6.4294 10.1530 -0.3657 0.0986 -129.1663 -31.8335 0.5325 5.0479 -33.2818 0.3473 6.2909 2.0525 -0.2495 0.9068 -4857.2258 -1017.2458 -121.5344 69.6164 0.6418 32.1616 2.1162 -1.5553 -0.3744 -1049.3145 -969.4615 -209.5369 -4.5281 0.3672 12.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-09T00:00:00.000 0 Wavefunction chloranocryl CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1437.0806534 RMSD=3.013e-09 Dipole=-2.2116991,2.8688443,0.3056334 Quadrupole=4.5173975,0.1640675,-4.681465,-7.3291773,-0.6502865,0.7120557 PG=C01 [X(C10H9Cl2N1O1)] 0 2.6360251592 -1.8521637827 -0.2803433428 0 3.9960311787 1.0582899982 0.1347809091 0 -2.3540585873 -1.7030530033 -0.1567907533 0 -1.9420840304 0.5332353404 0.0543059647 0 -0.537112152 0.5765899874 0.0654308457 0 0.2782817627 -0.5481435108 -0.0949363111 0 0.0588104057 1.8347304504 0.2437946648 0 -2.7755201739 -0.545818853 -0.0488084047 0 1.6634573725 -0.4042220267 -0.0740724595 0 1.4370292868 1.9652831957 0.2625402981 0 2.2545056444 0.84666046 0.1038435315 0 -4.2450120415 -0.2225166469 -0.0199045424 0 -4.7038094416 1.2110693173 0.0609415796 0 -5.1029818322 -1.247092031 -0.0677916592 0 -2.3813328934 1.4389662814 0.1515515395 0 -0.1542622373 -1.5243128251 -0.2353163926 0 -0.5624977177 2.7146125185 0.3685090105 0 1.8866340241 2.9400501897 0.4012080506 0 -4.3532896198 1.6957842095 0.9786465081 0 -4.3346918711 1.7995681992 -0.7855581209 0 -5.7932181383 1.2600786177 0.0540803545 0 -6.1735368967 -1.0771009742 -0.0500344273 0 -4.757959088 -2.2724369207 -0.1246198978 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C10H9Cl2NO)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.636,-1.8522,-.2803;3.996,1.0583,.1348;-2.3541,-1.7031,-.1568;-1.9421,.5332,.0543;-.5371,.5766,.0654;.2783,-.5481,-.0949;.0588,1.8347,.2438;-2.7755,-.5458,-.0488;1.6635,-.4042,-.0741;1.437,1.9653,.2625;2.2545,.8467,.1038;-4.245,-.2225,-.0199;-4.7038,1.2111,.0609;-5.103,-1.2471,-.0678;-2.3813,1.439,.1516;-.1543,-1.5243,-.2353;-.5625,2.7146,.3685;1.8866,2.94,.4012;-4.3533,1.6958,.9786;-4.3347,1.7996,-.7856;-5.7932,1.2601,.0541;-6.1735,-1.0771,-.05;-4.758,-2.2724,-.1246; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/ch #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum chloranocryl CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 392 A 378 A 378 610 392 59 59 1012.0469003810 23 23 23 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 -0.0211128977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.239242 0.000000 4.993840 6.930633 0.000000 5.173123 5.961826 2.283697 0.000000 4.010886 4.559192 2.923602 1.405685 0.000000 2.700703 4.056484 2.875214 2.474202 1.398431 0.000000 4.528791 4.014530 4.300967 2.394446 1.403515 2.416815 0.000000 5.571801 6.961378 1.236317 1.367335 2.506656 3.054151 3.712959 0.000000 1.756409 2.761062 4.223060 3.727631 2.413288 1.392789 2.772876 4.441307 0.000000 4.037972 2.717986 5.291963 3.675939 2.421684 2.790663 1.384515 4.914076 2.403983 0.000000 2.752600 1.754610 5.273313 4.208569 2.804914 2.427025 2.411835 5.221442 1.394883 1.394550 0.000000 7.076175 8.341414 2.405500 2.424901 3.793992 4.535620 4.777519 1.504914 5.911511 6.095231 6.588033 0.000000 7.960719 8.701495 3.749779 2.843700 4.214730 5.285864 4.806759 2.610939 6.570349 6.190265 6.967983 1.507382 0.000000 7.765534 9.388709 2.787902 3.629841 4.918407 5.426533 6.019868 2.430889 6.818737 7.293848 7.651528 1.337221 2.493686 0.000000 6.015975 6.388738 3.157230 1.011308 2.037709 3.329101 2.473750 2.033445 4.450683 3.856062 4.673767 2.502643 2.335390 3.830195 0.000000 2.809843 4.902218 2.208443 2.741112 2.156575 1.076897 3.399723 2.804145 2.141193 3.867473 3.396867 4.298291 5.316810 4.959309 3.727001 0.000000 5.613110 4.855741 4.795977 2.600075 2.159547 3.401069 1.084329 3.962579 3.857186 2.137950 3.390398 4.726363 4.416526 6.041644 2.232153 4.301134 0.000000 4.898103 2.839289 6.312943 4.535657 3.401946 3.873042 2.141833 5.838620 3.385241 1.082379 2.146168 6.912036 6.821957 8.161302 4.531128 4.949844 2.459703 0.000000 7.938735 8.416036 4.103442 2.831932 4.080413 5.257304 4.475035 2.927423 6.459062 5.840653 6.719319 2.165342 1.095443 3.212101 2.153754 5.429048 3.972453 6.388919 0.000000 7.885511 8.414123 4.072666 2.834351 4.079396 5.221900 4.512612 2.911126 6.429673 5.868453 6.716889 2.164046 1.095053 3.222979 2.196320 5.369073 4.049522 6.435372 1.767353 0.000000 8.991665 9.791661 4.544495 3.919124 5.300371 6.336796 5.883235 3.518288 7.641226 7.267548 8.058489 2.144879 1.090532 2.603302 3.417962 6.295587 5.438287 7.869112 1.765802 1.767298 0.000000 8.846590 10.392986 3.871902 4.528715 5.875143 6.473622 6.885292 3.439299 7.865864 8.202105 8.646181 2.109604 2.721789 1.084113 4.555441 6.038708 6.784986 9.017066 3.472805 3.492502 2.370209 0.000000 7.407556 9.369812 2.470622 3.979066 5.095942 5.323325 6.340806 2.630023 6.687853 7.515720 7.678257 2.115716 3.488865 1.083329 4.415783 4.665401 6.535728 8.461509 4.138567 4.146953 3.685425 1.854252 0.000000 C10H9Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.6612,2.0645,.0419;4.1865,-.7925,-.022;-2.3117,1.6172,-.0486;-1.7722,-.601,.0112;-.367,-.5652,.0014;.3824,.6153,.0222;.3003,-1.7997,-.0252;-2.6661,.4333,-.0146;1.7736,.5491,.015;1.6838,-1.8527,-.0319;2.4356,-.6783,-.012;-4.1147,.0256,-.0001;-4.4908,-1.4311,.0944;-5.0298,.9978,-.074;-2.1587,-1.5354,.0254;-.1056,1.575,.0447;-.2693,-2.7221,-.0408;2.1888,-2.8099,-.0529;-4.1095,-2.0024,-.759;-4.0922,-1.8909,1.0048;-5.5757,-1.5409,.1102;-6.0889,.7662,-.0681;-4.744,2.0405,-.1426; 1.2927354 0.2401950 0.2028783 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= 378 RedAO= T EigKep= 1.07D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 5.20D-07 NBFU= 377 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= 388 388 388 388 388 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1437.08065339381 -1437.08065339 1 1.432658000915e+03 -5.414112555033e+03 1.532338785076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774555728 LenY= 3774401623 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 4.2937 288.76 0.5824 0.000 59 60 0.70007 -1436.92286315 2 Singlet-A 4.5763 270.92 0.0005 0.000 56 60 0.68288 58 60 -0.11107 3 Singlet-A 4.6356 267.46 0.0326 0.000 56 60 -0.11664 58 60 -0.39778 58 63 -0.13025 59 61 0.54013 4 Singlet-A 5.0984 243.18 0.0000 0.000 59 62 0.68421 59 63 0.12823 5 Singlet-A 5.2246 237.31 0.1336 0.000 57 60 -0.10427 58 60 0.56543 58 63 -0.12151 59 61 0.36512 6 Singlet-A 5.3006 233.91 0.1998 0.000 57 60 0.66210 59 61 0.13927 59 63 -0.15495 7 Singlet-A 5.5466 223.53 0.0062 0.000 57 60 0.15658 58 61 0.28668 59 62 -0.11120 59 63 0.59510 8 Singlet-A 5.8037 213.63 0.0096 0.000 58 62 0.14508 59 64 0.67659 9 Singlet-A 5.8202 213.03 0.0005 0.000 57 62 0.14331 58 62 0.65196 58 63 0.12163 59 64 -0.14715 10 Singlet-A 5.9225 209.34 0.0182 0.000 56 61 0.60315 57 61 0.30241 58 61 -0.18819 PT9018.700S Fri Sep 9 19:42:09 2022 -101.56709 -101.56671 -19.10831 -14.36790 -10.29567 -10.25705 -10.25181 -10.24357 -10.19872 -10.19711 -10.19481 -10.19272 -10.17577 -10.16779 -9.48169 -9.48124 -7.24636 -7.24591 -7.23659 -7.23611 -7.23603 -7.23563 -1.05871 -0.96109 -0.92116 -0.86787 -0.84737 -0.81241 -0.76241 -0.74814 -0.69580 -0.66663 -0.63642 -0.60411 -0.57546 -0.54229 -0.50292 -0.49750 -0.48942 -0.46084 -0.45775 -0.45270 -0.44104 -0.42765 -0.42706 -0.40888 -0.40669 -0.39222 -0.38370 -0.36797 -0.36535 -0.35795 -0.33926 -0.31999 -0.31088 -0.28160 -0.27473 -0.26871 -0.23877 -0.06392 -0.03582 -0.01674 -0.01621 0.00245 0.01446 0.02225 0.02661 0.03850 0.04225 0.04334 0.04776 0.05467 0.05986 0.06184 0.06656 0.07226 0.07371 0.08082 0.08698 0.08868 0.08999 0.09927 0.10402 0.11014 0.11143 0.11631 0.12142 0.12813 0.13291 0.13756 0.13974 0.14311 0.14919 0.15488 0.15922 0.16563 0.16579 0.17122 0.17995 0.18513 0.18857 0.18999 0.19135 0.19666 0.20084 0.20650 0.21535 0.21732 0.21853 0.22044 0.22929 0.23919 0.24052 0.24522 0.24546 0.25290 0.25625 0.26331 0.26495 0.26923 0.27578 0.27931 0.28768 0.29138 0.29524 0.29904 0.30234 0.30763 0.32605 0.32898 0.33181 0.33660 0.34845 0.36169 0.36968 0.38954 0.41073 0.42518 0.43495 0.44069 0.44429 0.44915 0.45707 0.46087 0.47401 0.47566 0.48379 0.49737 0.51403 0.52412 0.53160 0.53279 0.55691 0.56111 0.57250 0.57426 0.58717 0.59104 0.59807 0.60220 0.61098 0.61801 0.62316 0.63166 0.63914 0.64873 0.66183 0.66448 0.67724 0.68189 0.69546 0.70239 0.70430 0.71438 0.73672 0.75119 0.77317 0.77961 0.78272 0.79240 0.82579 0.83889 0.84172 0.84831 0.85154 0.85457 0.85853 0.86261 0.87037 0.87693 0.88350 0.90286 0.90521 0.91518 0.92377 0.93248 0.94060 0.95042 0.95215 0.96405 0.96887 0.97667 0.98743 1.01620 1.02631 1.04065 1.04783 1.06245 1.09055 1.10264 1.10476 1.11586 1.12976 1.13385 1.15753 1.20320 1.22585 1.25054 1.25142 1.25637 1.27281 1.28444 1.28685 1.32455 1.35827 1.37950 1.38866 1.40400 1.46076 1.46453 1.48904 1.49299 1.51422 1.52969 1.53334 1.54503 1.55830 1.56252 1.56946 1.59934 1.60363 1.61475 1.64875 1.66308 1.68061 1.69150 1.70147 1.71649 1.72293 1.76413 1.78616 1.80157 1.81808 1.83197 1.84739 1.85905 1.87375 1.88437 1.90428 1.90731 1.93607 1.95157 1.95969 1.97614 1.99236 2.01204 2.02090 2.04760 2.07854 2.09207 2.11650 2.12704 2.17209 2.19250 2.21841 2.23871 2.24854 2.26130 2.26980 2.29155 2.30116 2.30996 2.34069 2.39258 2.40970 2.42390 2.43312 2.43633 2.46418 2.47486 2.50553 2.51800 2.52878 2.56742 2.57006 2.57505 2.59932 2.61737 2.63508 2.64175 2.70116 2.71196 2.72401 2.72871 2.73646 2.77349 2.77393 2.78035 2.78619 2.78692 2.81372 2.84038 2.84796 2.86853 2.87795 2.89350 2.92956 2.94313 2.96731 2.97660 3.01157 3.06223 3.10702 3.13547 3.16372 3.16515 3.20626 3.27865 3.31116 3.33233 3.33704 3.38524 3.48754 3.52080 3.55971 3.60596 3.65284 3.72500 3.77223 3.78851 3.85143 3.86603 3.88646 3.94131 3.95598 4.08463 4.14972 4.26307 4.33013 4.83215 4.84913 5.04809 5.11380 5.28045 5.79853 9.75537 9.79603 23.47997 23.72184 23.84161 23.89246 23.91057 23.96424 23.99520 24.07314 24.15349 24.23202 25.77840 25.86698 26.07870 26.20216 26.49448 26.75560 35.63410 50.02998 215.74521 215.79104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O N C C C C C C C C C C H H H H H H H H H 0.425540 0.438648 -0.503422 -0.067257 -0.375319 -0.071379 -0.621908 0.084181 0.369873 -0.956615 0.187195 0.619083 -0.725270 -0.619129 0.346842 0.207851 0.176107 0.194774 0.185076 0.186815 0.176643 0.172350 0.169321 -0.00000 -5.1940 -7.6409 0.1267 9.2400 -88.4587 -91.8877 -99.8174 10.1530 -0.3657 0.0986 4.9292 1.5002 -6.4294 10.1530 -0.3657 0.0986 -129.1663 -31.8335 0.5325 5.0479 -33.2818 0.3473 6.2909 2.0525 -0.2495 0.9068 -4857.2258 -1017.2458 -121.5344 69.6164 0.6418 32.1616 2.1162 -1.5553 -0.3744 -1049.3145 -969.4615 -209.5369 -4.5281 0.3672 12.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-09T00:00:00.000 0 Electronic spectrum chloranocryl CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1437.0806534 RMSD=3.378e-09 PG=C01 [X(C10H9Cl2N1O1)] 0 2.6360251592 -1.8521637827 -0.2803433428 0 3.9960311787 1.0582899982 0.1347809091 0 -2.3540585873 -1.7030530033 -0.1567907533 0 -1.9420840304 0.5332353404 0.0543059647 0 -0.537112152 0.5765899874 0.0654308457 0 0.2782817627 -0.5481435108 -0.0949363111 0 0.0588104057 1.8347304504 0.2437946648 0 -2.7755201739 -0.545818853 -0.0488084047 0 1.6634573725 -0.4042220267 -0.0740724595 0 1.4370292868 1.9652831957 0.2625402981 0 2.2545056444 0.84666046 0.1038435315 0 -4.2450120415 -0.2225166469 -0.0199045424 0 -4.7038094416 1.2110693173 0.0609415796 0 -5.1029818322 -1.247092031 -0.0677916592 0 -2.3813328934 1.4389662814 0.1515515395 0 -0.1542622373 -1.5243128251 -0.2353163926 0 -0.5624977177 2.7146125185 0.3685090105 0 1.8866340241 2.9400501897 0.4012080506 0 -4.3532896198 1.6957842095 0.9786465081 0 -4.3346918711 1.7995681992 -0.7855581209 0 -5.7932181383 1.2600786177 0.0540803545 0 -6.1735368967 -1.0771009742 -0.0500344273 0 -4.757959088 -2.2724369207 -0.1246198978 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C10H9Cl2NO)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.636,-1.8522,-.2803;3.996,1.0583,.1348;-2.3541,-1.7031,-.1568;-1.9421,.5332,.0543;-.5371,.5766,.0654;.2783,-.5481,-.0949;.0588,1.8347,.2438;-2.7755,-.5458,-.0488;1.6635,-.4042,-.0741;1.437,1.9653,.2625;2.2545,.8467,.1038;-4.245,-.2225,-.0199;-4.7038,1.2111,.0609;-5.103,-1.2471,-.0678;-2.3813,1.439,.1516;-.1543,-1.5243,-.2353;-.5625,2.7146,.3685;1.8866,2.94,.4012;-4.3533,1.6958,.9786;-4.3347,1.7996,-.7856;-5.7932,1.2601,.0541;-6.1735,-1.0771,-.05;-4.758,-2.2724,-.1246; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/ch #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point chloranocryl CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 727 A 643 A 643 945 727 59 59 1012.0469003810 23 23 23 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 -0.0211128977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.239242 0.000000 4.993840 6.930633 0.000000 5.173123 5.961826 2.283697 0.000000 4.010886 4.559192 2.923602 1.405685 0.000000 2.700703 4.056484 2.875214 2.474202 1.398431 0.000000 4.528791 4.014530 4.300967 2.394446 1.403515 2.416815 0.000000 5.571801 6.961378 1.236317 1.367335 2.506656 3.054151 3.712959 0.000000 1.756409 2.761062 4.223060 3.727631 2.413288 1.392789 2.772876 4.441307 0.000000 4.037972 2.717986 5.291963 3.675939 2.421684 2.790663 1.384515 4.914076 2.403983 0.000000 2.752600 1.754610 5.273313 4.208569 2.804914 2.427025 2.411835 5.221442 1.394883 1.394550 0.000000 7.076175 8.341414 2.405500 2.424901 3.793992 4.535620 4.777519 1.504914 5.911511 6.095231 6.588033 0.000000 7.960719 8.701495 3.749779 2.843700 4.214730 5.285864 4.806759 2.610939 6.570349 6.190265 6.967983 1.507382 0.000000 7.765534 9.388709 2.787902 3.629841 4.918407 5.426533 6.019868 2.430889 6.818737 7.293848 7.651528 1.337221 2.493686 0.000000 6.015975 6.388738 3.157230 1.011308 2.037709 3.329101 2.473750 2.033445 4.450683 3.856062 4.673767 2.502643 2.335390 3.830195 0.000000 2.809843 4.902218 2.208443 2.741112 2.156575 1.076897 3.399723 2.804145 2.141193 3.867473 3.396867 4.298291 5.316810 4.959309 3.727001 0.000000 5.613110 4.855741 4.795977 2.600075 2.159547 3.401069 1.084329 3.962579 3.857186 2.137950 3.390398 4.726363 4.416526 6.041644 2.232153 4.301134 0.000000 4.898103 2.839289 6.312943 4.535657 3.401946 3.873042 2.141833 5.838620 3.385241 1.082379 2.146168 6.912036 6.821957 8.161302 4.531128 4.949844 2.459703 0.000000 7.938735 8.416036 4.103442 2.831932 4.080413 5.257304 4.475035 2.927423 6.459062 5.840653 6.719319 2.165342 1.095443 3.212101 2.153754 5.429048 3.972453 6.388919 0.000000 7.885511 8.414123 4.072666 2.834351 4.079396 5.221900 4.512612 2.911126 6.429673 5.868453 6.716889 2.164046 1.095053 3.222979 2.196320 5.369073 4.049522 6.435372 1.767353 0.000000 8.991665 9.791661 4.544495 3.919124 5.300371 6.336796 5.883235 3.518288 7.641226 7.267548 8.058489 2.144879 1.090532 2.603302 3.417962 6.295587 5.438287 7.869112 1.765802 1.767298 0.000000 8.846590 10.392986 3.871902 4.528715 5.875143 6.473622 6.885292 3.439299 7.865864 8.202105 8.646181 2.109604 2.721789 1.084113 4.555441 6.038708 6.784986 9.017066 3.472805 3.492502 2.370209 0.000000 7.407556 9.369812 2.470622 3.979066 5.095942 5.323325 6.340806 2.630023 6.687853 7.515720 7.678257 2.115716 3.488865 1.083329 4.415783 4.665401 6.535728 8.461509 4.138567 4.146953 3.685425 1.854252 0.000000 C10H9Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;1;2;4;3;15;16;17;18;19;20;21;22;23/rA:23nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:2.6612,2.0645,.0419;4.1865,-.7925,-.022;-2.3117,1.6172,-.0486;-1.7722,-.601,.0112;-.367,-.5652,.0014;.3824,.6153,.0222;.3003,-1.7997,-.0252;-2.6661,.4333,-.0146;1.7736,.5491,.015;1.6838,-1.8527,-.0319;2.4356,-.6783,-.012;-4.1147,.0256,-.0001;-4.4908,-1.4311,.0944;-5.0298,.9978,-.074;-2.1587,-1.5354,.0254;-.1056,1.575,.0447;-.2693,-2.7221,-.0408;2.1888,-2.8099,-.0529;-4.1095,-2.0024,-.759;-4.0922,-1.8909,1.0048;-5.5757,-1.5409,.1102;-6.0889,.7662,-.0681;-4.744,2.0405,-.1426; 1.2927354 0.2401950 0.2028783 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= 643 RedAO= T EigKep= 1.00D-06 NBF= 643 NBsUse= 641 1.00D-06 EigRej= 7.71D-07 NBFU= 641 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= 717 714 714 717 717 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1437.08351995341 -1437.12637336786 -0.042853414450 -1437.12623617770 0.000137190160 -1437.12667570612 -0.000439528420 -1437.12670002658 -0.000024320456 -1437.12670223277 -0.000002206197 -1437.12670243735 -0.000000204579 -1437.12670244483 -0.000000007477 -1437.12670244636 -0.000000001533 -1437.12670244634 0.000000000022 -1437.12670244642 -0.000000000081 -1437.12670245 11 1.432472116593e+03 -5.414231385412e+03 1.532597450723e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773798312 LenY= 3773269056 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. PT8163.200S Fri Sep 9 19:50:52 2022 -101.56487 -101.56443 -19.10690 -14.36617 -10.29261 -10.25462 -10.24936 -10.24139 -10.19677 -10.19590 -10.19278 -10.19100 -10.17451 -10.16641 -9.47955 -9.47906 -7.24349 -7.24299 -7.23485 -7.23432 -7.23430 -7.23384 -1.05485 -0.95837 -0.91751 -0.86445 -0.84475 -0.81072 -0.76021 -0.74576 -0.69473 -0.66432 -0.63430 -0.60210 -0.57323 -0.54028 -0.50077 -0.49590 -0.48743 -0.45873 -0.45707 -0.45076 -0.43907 -0.42681 -0.42584 -0.40833 -0.40427 -0.39123 -0.38179 -0.36707 -0.36475 -0.35725 -0.33801 -0.31880 -0.31026 -0.28046 -0.27439 -0.26797 -0.23806 -0.06390 -0.03683 -0.01823 -0.01707 0.00107 0.01269 0.02126 0.02474 0.03622 0.04053 0.04216 0.04571 0.05409 0.05758 0.05996 0.06515 0.07095 0.07203 0.07903 0.08530 0.08619 0.08852 0.09657 0.10105 0.10768 0.10895 0.11514 0.11879 0.12669 0.13032 0.13485 0.13771 0.14007 0.14766 0.15191 0.15538 0.16047 0.16209 0.16712 0.17716 0.17838 0.17971 0.18426 0.18648 0.19096 0.19143 0.20048 0.20879 0.21123 0.21355 0.21492 0.21673 0.22579 0.23241 0.23436 0.23619 0.23940 0.24018 0.24612 0.25073 0.25736 0.25943 0.26285 0.27228 0.27960 0.28029 0.28455 0.28779 0.28909 0.29709 0.29955 0.30550 0.31455 0.31766 0.32254 0.32768 0.32935 0.33256 0.34629 0.34931 0.35492 0.35888 0.37306 0.37550 0.37977 0.38083 0.39699 0.40646 0.40727 0.40908 0.41431 0.41567 0.42170 0.42443 0.42869 0.43124 0.44175 0.44579 0.44932 0.45294 0.46463 0.47288 0.48374 0.49208 0.49910 0.50224 0.50961 0.52056 0.52661 0.53114 0.53934 0.53994 0.55194 0.56097 0.56160 0.56814 0.57728 0.57997 0.58153 0.59212 0.59799 0.59976 0.60719 0.60977 0.61209 0.61769 0.62219 0.62532 0.63291 0.63697 0.64310 0.64315 0.65505 0.65616 0.66175 0.66223 0.66788 0.67320 0.67742 0.68008 0.68561 0.70328 0.70950 0.71663 0.73337 0.73764 0.74630 0.75992 0.76248 0.76484 0.77509 0.78243 0.79502 0.80178 0.80925 0.81476 0.82943 0.83896 0.84658 0.85651 0.85780 0.87818 0.89804 0.90907 0.91216 0.92441 0.94161 0.94890 0.95996 0.96280 0.98229 0.99502 1.00400 1.01009 1.02795 1.03365 1.04153 1.04430 1.06965 1.07448 1.08378 1.08457 1.09587 1.10117 1.11089 1.11182 1.11513 1.11805 1.12486 1.13266 1.13772 1.14015 1.15323 1.15450 1.16062 1.16429 1.16847 1.17616 1.18310 1.18912 1.19498 1.20418 1.21242 1.21751 1.22234 1.22895 1.23194 1.24862 1.25140 1.26283 1.26871 1.27703 1.28494 1.29269 1.30316 1.30674 1.30899 1.31796 1.32078 1.33187 1.33566 1.34045 1.34666 1.35446 1.35984 1.37729 1.38091 1.39182 1.39953 1.41853 1.42930 1.44355 1.44719 1.45254 1.46655 1.46720 1.47548 1.48651 1.49060 1.50502 1.52241 1.52587 1.53001 1.54872 1.55377 1.55895 1.57321 1.58200 1.59191 1.60486 1.61527 1.61788 1.62820 1.65326 1.67503 1.67999 1.68954 1.70121 1.75103 1.78514 1.79594 1.80965 1.81494 1.81972 1.82936 1.84330 1.86664 1.87041 1.91084 1.91313 1.93507 1.93965 1.94513 1.97359 1.97584 1.99875 2.01057 2.01243 2.02242 2.03909 2.05561 2.07229 2.07433 2.08423 2.09526 2.10677 2.13173 2.13753 2.14273 2.14949 2.15556 2.17423 2.18050 2.18263 2.19740 2.21231 2.23709 2.24750 2.24918 2.25644 2.27804 2.30617 2.32103 2.33225 2.34231 2.37921 2.38451 2.39123 2.42669 2.42973 2.45651 2.48056 2.50551 2.50690 2.53353 2.53866 2.56866 2.60711 2.61050 2.63507 2.65178 2.67626 2.68293 2.71051 2.72645 2.74585 2.76167 2.76485 2.76979 2.77654 2.78239 2.78834 2.79150 2.81111 2.81924 2.83512 2.85827 2.86064 2.87389 2.88435 2.88564 2.88907 2.89467 2.91069 2.92306 2.94889 2.95320 2.96530 2.96714 2.98662 3.00009 3.02503 3.02949 3.05294 3.06712 3.07376 3.08773 3.11017 3.11980 3.13418 3.16276 3.16556 3.17942 3.18746 3.18963 3.21523 3.23649 3.24783 3.26892 3.27732 3.30264 3.31114 3.31912 3.34408 3.34888 3.35996 3.37594 3.39061 3.39583 3.40459 3.41667 3.44531 3.45882 3.46107 3.48063 3.50344 3.53864 3.54435 3.56918 3.57498 3.57876 3.60674 3.62289 3.62853 3.63308 3.65955 3.67781 3.68052 3.70034 3.72814 3.75107 3.76003 3.77703 3.78951 3.81267 3.86758 3.87172 3.87820 3.91977 3.94424 3.96378 4.00442 4.01320 4.02435 4.05524 4.07500 4.08225 4.09965 4.14004 4.16445 4.16935 4.17276 4.17518 4.19319 4.24180 4.25420 4.26947 4.28429 4.28604 4.28808 4.30799 4.31567 4.32594 4.35380 4.36175 4.38613 4.39802 4.40430 4.40714 4.43059 4.44134 4.47998 4.48429 4.51863 4.55140 4.56390 4.57231 4.65039 4.65855 4.66612 4.68113 4.72362 4.73720 4.74764 4.75315 4.76552 4.83511 4.90189 4.92324 4.96145 4.96726 5.03552 5.08469 5.09721 5.12628 5.13749 5.15433 5.16667 5.17447 5.22960 5.23263 5.25858 5.29096 5.30124 5.31522 5.36721 5.46414 5.49270 5.53068 5.57035 5.58042 5.59880 5.66849 5.69465 5.72019 5.76661 5.79976 5.82674 5.84051 5.88391 5.96730 6.03250 6.09719 6.14251 6.26325 6.28845 6.42435 6.56910 6.85581 6.93910 7.07779 7.08978 7.10591 7.11159 7.11913 7.15084 7.17063 7.18531 7.23038 7.26411 7.26962 7.27723 7.30724 7.35218 7.35869 7.36618 7.38341 7.39655 7.42330 7.45631 7.46243 7.49774 7.54016 7.59897 7.62336 7.62724 7.64241 7.64890 7.76589 7.83768 7.83951 7.86376 7.87190 7.91218 7.92096 7.96110 8.02933 8.06186 8.07635 8.14371 8.16458 8.20168 8.25238 8.27281 8.39466 8.43166 8.52638 8.54892 8.69468 9.35965 9.97293 10.12636 10.33474 10.60948 10.82615 11.23705 11.39588 14.39602 14.49934 14.65698 14.84647 15.08704 23.90549 24.25711 24.47598 24.90606 24.95261 25.10534 25.31935 25.40173 25.72867 25.76661 25.89638 26.20404 26.90566 27.39711 27.88229 28.57590 36.14041 50.42740 215.98418 216.14815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O N C C C C C C C C C C H H H H H H H H H -0.300549 -0.179402 -0.914193 -0.835818 0.392449 -0.734865 -0.294743 0.398099 1.130734 -0.631494 0.493881 0.802230 -0.595909 -0.466036 0.313748 0.200438 0.158738 0.166904 0.192300 0.194063 0.148706 0.171935 0.188785 -0.00000 -5.1772 -7.5916 0.1264 9.1898 -88.5880 -91.8399 -99.2801 10.1610 -0.3752 0.0934 4.6480 1.3961 -6.0441 10.1610 -0.3752 0.0934 -127.6764 -31.3571 0.5304 5.0284 -33.0859 0.3914 6.3373 2.0045 -0.2464 0.8691 -4864.7618 -1018.0838 -120.3095 71.8112 0.4073 31.6939 2.0334 -1.5559 -0.3550 -1049.4775 -965.0763 -208.6027 -4.4191 0.2999 12.6536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-09T00:00:00.000 0 Single Point chloranocryl CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1437.1267024 RMSD=9.797e-09 Dipole=-2.2040145,2.8499662,0.3034419 Quadrupole=4.3094954,0.0917079,-4.4012034,-7.3434947,-0.6432523,0.6649443 PG=C01 [X(C10H9Cl2N1O1)] 0 2.6360251592 -1.8521637827 -0.2803433428 0 3.9960311787 1.0582899982 0.1347809091 0 -2.3540585873 -1.7030530033 -0.1567907533 0 -1.9420840304 0.5332353404 0.0543059647 0 -0.537112152 0.5765899874 0.0654308457 0 0.2782817627 -0.5481435108 -0.0949363111 0 0.0588104057 1.8347304504 0.2437946648 0 -2.7755201739 -0.545818853 -0.0488084047 0 1.6634573725 -0.4042220267 -0.0740724595 0 1.4370292868 1.9652831957 0.2625402981 0 2.2545056444 0.84666046 0.1038435315 0 -4.2450120415 -0.2225166469 -0.0199045424 0 -4.7038094416 1.2110693173 0.0609415796 0 -5.1029818322 -1.247092031 -0.0677916592 0 -2.3813328934 1.4389662814 0.1515515395 0 -0.1542622373 -1.5243128251 -0.2353163926 0 -0.5624977177 2.7146125185 0.3685090105 0 1.8866340241 2.9400501897 0.4012080506 0 -4.3532896198 1.6957842095 0.9786465081 0 -4.3346918711 1.7995681992 -0.7855581209 0 -5.7932181383 1.2600786177 0.0540803545 0 -6.1735368967 -1.0771009742 -0.0500344273 0 -4.757959088 -2.2724369207 -0.1246198978