Gaussian 16 GINC-GALAPAGAR APULGAR Optimization vinclozolin CONF4 water EM64L-G16RevC.01 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 73 73 466 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C12H9Cl2NO3)] C1[X(C12H9Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.03929999999986 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3396,-1.1823,2.331;3.1915,1.7131,-2.1829;-2.9782,-.9156,-1.0058;-1.6484,.5465,1.8715;-1.1627,-1.3329,-2.236;-1.0236,-.3273,-.1627;-3.2816,-.3562,.2942;-1.914,.0393,.8147;-3.8842,-1.4423,1.1674;-1.6747,-.9022,-1.2433;.3772,-.1464,-.0947;-4.2188,.8014,.1055;1.0093,.6098,-1.0695;1.0786,-.7115,.9586;2.4449,-.4974,1.0239;2.3792,.7841,-.9763;-3.8902,2.0844,.146;3.1157,.244,.0657;-3.207,-2.2899,1.2722;-4.0958,-1.0422,2.1578;-4.8206,-1.7906,.7333;-5.2471,.512,-.0857;.4441,1.0596,-1.8745;.5744,-1.3143,1.701;-4.647,2.8414,-.0108;-2.8868,2.4454,.3325;4.1839,.3977,.1295; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4711089/Gau-22405.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4711089/" chk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/water/CONF4/opt #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 vinclozolin 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 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7258 1.726 1.4475 1.325 1.2019 1.1971 1.3721 1.3864 1.414 1.5157 1.5183 1.5013 1.09 1.0889 1.0894 1.3862 1.3859 1.325 1.0852 1.3841 1.0816 1.3846 1.081 1.3848 1.3856 1.0818 1.0826 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 111.3008 111.1772 125.0622 123.7603 102.7173 108.8582 108.4176 110.3186 113.9086 112.0901 126.5623 127.6899 105.7355 111.4056 109.7179 109.9249 108.6005 108.8909 108.2315 124.4527 109.0561 126.489 119.1867 119.0602 121.7436 126.0104 114.0835 119.9047 118.2056 120.7974 120.9938 118.1764 120.8823 120.9359 119.0757 119.0395 121.8836 119.1145 119.0344 121.8484 119.9816 123.9174 116.1009 118.1334 120.9233 120.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 27 1.18 -115.7722 122.0472 178.4464 -1.0443 179.1212 0.3208 -1.0351 -179.8356 0.4294 -179.0482 -179.4167 1.1057 -121.2741 57.6222 58.5505 -122.5532 -179.6515 -0.869 -63.7448 115.0376 63.3265 -117.891 58.3434 178.6374 -62.4534 -53.6523 66.6417 -174.4491 178.273 -61.433 57.4762 -102.3351 77.2196 11.3322 -169.113 137.4784 -42.9669 179.4033 0.0502 0.5378 -178.8153 -178.5484 2.2876 0.3185 -178.8454 179.5748 -0.548 0.0437 179.921 179.615 -0.9913 -1.0333 178.3605 179.635 -0.7704 -1.2015 178.3931 179.9364 -0.1254 0.3417 -179.7201 179.958 0.0198 0.5638 -179.3744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 484 A 466 A 754 484 1523.6789299541 27 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= 466 RedAO= T EigKep= 1.29D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 6.63D-07 NBFU= 465 Berny optimization. local minimum Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00528 0.01007 0.01246 0.01774 0.01815 0.01884 0.02059 0.02275 0.02276 0.02283 0.02286 0.02288 0.02290 0.02291 0.02295 0.02754 0.03072 0.03316 0.04204 0.05776 0.05895 0.05972 0.07776 0.09908 0.15001 0.15608 0.15907 0.15968 0.16000 0.16000 0.16001 0.16011 0.16154 0.16196 0.17859 0.19531 0.20251 0.23277 0.23518 0.23547 0.24929 0.24972 0.24999 0.25026 0.25075 0.25694 0.26568 0.28627 0.30208 0.31424 0.32950 0.33617 0.34835 0.34927 0.35014 0.35384 0.35811 0.35821 0.35850 0.35933 0.36030 0.40337 0.43274 0.43791 0.43854 0.48061 0.48139 0.48199 0.48572 0.50418 0.55489 0.61162 1.03799 1.06187 -4.88539655e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32301 3.32326 2.79575 2.53221 2.28727 2.27908 2.61521 2.64370 2.69941 2.87829 2.87807 2.84787 2.06333 2.06223 2.06202 2.63064 2.62993 2.51119 2.05325 2.62470 2.04314 2.62551 2.04299 2.62801 2.62888 2.04907 2.04899 2.04312 1.93433 1.94162 2.18304 2.15849 1.78833 1.88567 1.87220 1.93951 1.99298 1.97143 2.20747 2.22135 1.85432 1.92601 1.90430 1.90813 1.90822 1.91161 1.90542 2.16864 1.90583 2.20867 2.07815 2.07569 2.12928 2.20169 1.97030 2.11116 2.05758 2.10635 2.11925 2.05789 2.10690 2.11840 2.07623 2.07394 2.13298 2.07741 2.07246 2.13328 2.09846 2.14539 2.03927 2.05522 2.11436 2.11360 -0.02058 -2.06959 2.08327 -3.14156 0.00930 3.11085 -0.02051 -0.02235 3.12948 0.00773 -3.12433 3.14106 0.00901 -2.15122 0.97866 0.99978 -2.15352 -3.10716 0.02409 -1.09693 2.03432 1.15787 -1.99406 0.99234 3.08928 -1.11121 -0.95659 1.14035 -3.06015 3.06039 -1.12586 0.95684 -2.04878 1.10123 -0.08016 3.06985 2.15853 -0.97464 3.13680 -0.00222 0.00728 -3.13174 -3.12292 0.02088 0.00661 -3.13278 -3.13102 -0.00231 0.00153 3.13024 3.13531 -0.01535 -0.00888 3.12365 3.13741 -0.01338 -0.00640 3.12599 3.13824 -0.00408 0.00583 -3.13648 3.14156 0.00069 0.00900 -3.13187 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -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 -0.00001 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 0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 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 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00007 0.00007 0.00006 0.00007 0.00002 -0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00005 -0.00006 -0.00004 -0.00004 -0.00007 -0.00007 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00007 0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00000 -0.00005 -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 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00002 -0.00004 -0.00004 0.00007 0.00003 0.00004 0.00001 0.00002 -0.00000 -0.00003 -0.00007 -0.00001 -0.00005 0.00004 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00005 0.00004 0.00002 0.00006 0.00005 0.00003 0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 0.00002 0.00000 0.00008 -0.00002 0.00005 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00006 -0.00005 0.00009 0.00007 0.00003 0.00004 0.00002 0.00002 -0.00007 -0.00009 -0.00005 -0.00008 0.00011 0.00010 0.00009 0.00008 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00006 -0.00004 -0.00007 -0.00005 -0.00005 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00006 -0.00002 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 3.32302 3.32327 2.79577 2.53226 2.28726 2.27907 2.61522 2.64364 2.69940 2.87827 2.87804 2.84787 2.06334 2.06224 2.06202 2.63064 2.62993 2.51119 2.05325 2.62470 2.04314 2.62550 2.04299 2.62801 2.62888 2.04907 2.04899 2.04311 1.93432 1.94164 2.18301 2.15850 1.78833 1.88567 1.87219 1.93953 1.99297 1.97142 2.20746 2.22136 1.85432 1.92603 1.90432 1.90815 1.90820 1.91160 1.90539 2.16861 1.90583 2.20870 2.07817 2.07568 2.12927 2.20173 1.97031 2.11112 2.05759 2.10635 2.11924 2.05789 2.10690 2.11839 2.07623 2.07394 2.13299 2.07741 2.07246 2.13329 2.09845 2.14542 2.03925 2.05521 2.11437 2.11361 -0.02062 -2.06965 2.08322 -3.14147 0.00937 3.11088 -0.02047 -0.02233 3.12950 0.00766 -3.12442 3.14101 0.00893 -2.15112 0.97876 0.99986 -2.15345 -3.10716 0.02409 -1.09692 2.03433 1.15790 -1.99404 0.99237 3.08931 -1.11120 -0.95656 1.14037 -3.06013 3.06041 -1.12584 0.95684 -2.04884 1.10119 -0.08024 3.06980 2.15848 -0.97467 3.13679 -0.00221 0.00729 -3.13171 -3.12291 0.02090 0.00661 -3.13277 -3.13102 -0.00225 0.00151 3.13027 3.13531 -0.01535 -0.00889 3.12363 3.13740 -0.01339 -0.00643 3.12597 3.13825 -0.00407 0.00584 -3.13648 3.14155 0.00069 0.00900 -3.13186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000290 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.502157e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7585 1.7586 1.4794 1.34 1.2104 1.206 1.3839 1.399 1.4285 1.5231 1.523 1.507 1.0919 1.0913 1.0912 1.3921 1.3917 1.3289 1.0865 1.3889 1.0812 1.3894 1.0811 1.3907 1.3911 1.0843 1.0843 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 110.8292 111.2467 125.0792 123.6722 102.464 108.0408 107.2693 111.1259 114.1892 112.9545 126.4788 127.2738 106.2445 110.3521 109.1081 109.3281 109.3329 109.5273 109.1724 124.2541 109.196 126.5475 119.0695 118.928 121.9989 126.1477 112.8898 120.9607 117.8909 120.685 121.4239 117.9081 120.7166 121.3752 118.9594 118.8278 122.2107 119.0271 118.743 122.2279 120.2327 122.9217 116.8418 117.7557 121.1438 121.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 -1.1791 -118.5789 119.3627 -179.9983 0.5329 178.2384 -1.1751 -1.2805 179.3061 0.4427 -179.0108 179.9695 0.5161 -123.256 56.0733 57.2829 -123.3878 -178.0273 1.38 -62.8495 116.5578 66.3413 -114.2514 56.8571 177.0026 -63.6678 -54.8086 65.337 -175.3334 175.3475 -64.507 54.8226 -117.3866 63.0959 -4.593 175.8895 123.6747 -55.8428 179.7252 -0.1275 0.4174 -179.4353 -178.9302 1.1963 0.3785 -179.495 -179.394 -0.1323 0.0877 179.3493 179.6399 -0.8795 -0.5086 178.972 179.7605 -0.7667 -0.3669 179.1059 179.8077 -0.2338 0.3341 -179.7073 179.998 0.0394 0.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0300954110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3396,-1.1823,2.331;3.1915,1.7131,-2.1829;-2.9782,-.9156,-1.0058;-1.6484,.5466,1.8715;-1.1627,-1.3329,-2.236;-1.0236,-.3273,-.1627;-3.2816,-.3562,.2942;-1.914,.0392,.8147;-3.8842,-1.4423,1.1674;-1.6747,-.9022,-1.2433;.3772,-.1465,-.0947;-4.2188,.8014,.1055;1.0093,.6098,-1.0695;1.0786,-.7115,.9586;2.4449,-.4974,1.0239;2.3792,.7841,-.9763;-3.8902,2.0844,.146;3.1157,.244,.0657;-3.207,-2.2899,1.2722;-4.0958,-1.0422,2.1578;-4.8207,-1.7906,.7333;-5.2471,.512,-.0857;.4441,1.0596,-1.8745;.5744,-1.3143,1.701;-4.647,2.8414,-.0108;-2.8868,2.4454,.3325;4.1839,.3977,.1295; 0.000000 5.364816 0.000000 7.149884 6.808916 0.000000 5.299187 6.420610 3.490695 0.000000 6.414964 5.314190 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3.10239 3.10395 3.11384 3.13781 3.17320 3.18201 3.18616 3.23538 3.24379 3.29802 3.35148 3.35843 3.36934 3.39071 3.45514 3.48980 3.51467 3.53687 3.54431 3.59095 3.62685 3.63677 3.73137 3.77197 3.80832 3.82012 3.82444 3.84298 3.91787 3.98089 4.00208 4.01909 4.09596 4.10725 4.13186 4.14816 4.25121 4.35962 4.83554 4.86336 5.01899 5.06426 5.08476 5.12066 5.18772 5.27509 5.40116 5.71882 5.79830 5.93207 9.77302 9.79955 23.52377 23.73678 23.79803 23.87590 23.87843 23.91363 23.95092 23.97491 24.07003 24.07119 24.16581 24.28548 25.82175 25.82961 26.09728 26.19042 26.61727 26.63254 35.56505 49.91030 50.00750 50.07393 215.76312 215.79470 1-A. -3.2102 1.3237 -1.6993 3.8659 -99.5656 -122.7437 -130.6768 -2.9710 2.7900 14.7808 18.0964 -5.0817 -13.0148 -2.9710 2.7900 14.7808 -82.3165 5.1564 -17.7530 -12.2251 10.1207 -12.2292 5.6779 4.7606 -1.7940 -28.1440 -4974.8471 -1773.6095 -783.2042 -17.5304 13.7152 -19.9823 23.4475 21.3554 62.2471 -1240.6605 -1056.1672 -451.1184 70.8784 3.0514 13.0993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3823,-1.1145,2.3815;3.2343,1.6658,-2.2738;-2.9833,-.9746,-1.0168;-1.6516,.5366,1.8765;-1.1454,-1.3764,-2.2537;-1.016,-.3398,-.1729;-3.2959,-.3597,.292;-1.9171,.0251,.8121;-3.9372,-1.4243,1.1722;-1.6654,-.9407,-1.2565;.3976,-.1461,-.1049;-4.2061,.8124,.0296;1.0297,.5814,-1.1095;1.0991,-.6792,.9724;2.4697,-.4588,1.029;2.4039,.7598,-1.016;-3.9374,2.0874,.2906;3.1471,.2545,.0459;-3.2755,-2.2876,1.2672;-4.1266,-1.0037,2.1612;-4.8838,-1.7374,.7287;-5.157,.5196,-.4071;.4624,.9939,-1.9323;.5884,-1.2479,1.7369;-4.6699,2.8559,.0704;-3.0038,2.4138,.7351;4.2151,.4118,.1049; 0.000000 5.424450 0.000000 7.217322 6.871033 0.000000 5.321833 6.509432 3.525408 0.000000 6.484886 5.332666 2.251523 4.579776 0.000000 5.144979 5.148010 2.232817 2.317737 2.328336 0.000000 7.038128 7.302757 1.479447 2.453140 3.484105 2.326886 0.000000 5.643160 6.225113 2.341227 1.210370 3.458171 1.383908 1.523124 0.000000 7.425281 8.535552 2.429802 3.092825 4.419668 3.393961 1.523010 2.512293 0.000000 6.224570 5.642347 1.339986 3.463910 1.206039 1.398985 2.322535 2.296859 3.360656 0.000000 4.003610 4.004264 3.598429 2.931096 2.917486 1.428466 3.720936 2.495588 4.696377 2.492724 0.000000 8.174927 7.835441 2.404920 3.164292 4.401411 3.397816 1.507026 2.544034 2.526054 3.344080 4.704365 0.000000 4.538534 2.718855 4.305101 4.013394 3.142144 2.431198 4.643336 3.561651 5.822315 3.098682 1.392075 5.363238 0.000000 2.718161 4.538271 4.550852 3.140401 3.991375 2.429108 4.458857 3.101444 5.095110 3.560736 1.391698 5.590992 2.434730 0.000000 1.758463 4.000920 5.846960 4.323691 4.968588 3.689047 5.813403 4.418699 6.480890 4.749216 2.382683 6.868879 2.780073 1.389361 0.000000 4.001674 1.758594 5.659549 4.986367 4.323487 3.689988 5.954194 4.748988 7.054720 4.416877 2.382425 6.692448 1.388934 2.779685 2.381433 0.000000 8.258473 7.628046 3.463424 3.185081 5.125077 3.826231 2.529741 2.933730 3.620694 4.089602 4.892516 1.328865 5.375839 5.786611 6.933894 6.609235 0.000000 2.717443 2.716773 6.342069 5.143744 5.135468 4.211001 6.476896 5.126918 7.367133 5.126865 2.782590 7.374362 2.434188 2.433956 1.390684 1.391145 7.321818 0.000000 6.851610 8.399202 2.650687 3.314287 4.214799 3.312575 2.160655 2.720478 1.091870 3.282689 4.467741 3.465259 5.693375 4.670251 6.033972 6.837803 4.531276 7.014507 0.000000 7.512982 8.998808 3.377494 2.929003 5.340183 3.945133 2.144437 2.785720 1.091287 4.212161 5.132154 2.801459 6.308462 5.369043 6.714904 7.473415 3.617935 7.678775 1.781017 0.000000 8.452741 9.300621 2.690841 4.115316 4.795932 4.210225 2.147160 3.451812 1.091173 3.864489 5.578595 2.729440 6.612507 6.080671 7.469894 7.898809 3.964463 8.302353 1.783063 1.778680 0.000000 9.130557 8.672519 2.707292 4.183640 4.806043 4.235682 2.173816 3.496899 2.785857 3.878854 5.602504 1.086535 6.226717 6.517586 7.822168 7.589208 2.105238 8.320654 3.771480 3.158825 2.541487 0.000000 5.619645 2.872581 4.072591 4.380085 2.882076 2.657058 4.572151 3.759305 5.902754 2.954095 2.154758 5.067248 1.081185 3.411962 3.861193 2.159620 5.049263 3.415790 5.914132 6.465721 6.566809 5.841982 0.000000 2.870448 5.619309 4.518255 2.867308 4.352831 2.654434 4.238468 2.958521 4.564145 3.759597 2.154682 5.490632 3.412164 1.081105 2.159435 3.860734 5.805019 3.415164 4.028805 4.740327 5.585782 6.382024 4.301662 0.000000 9.270628 8.330022 4.324323 4.213225 5.978024 4.860307 3.503861 4.017717 4.480091 5.020218 5.892589 2.095869 6.249094 6.825853 7.929726 7.457482 1.084320 8.238571 5.461918 4.422965 4.645206 2.433807 5.815432 6.875178 0.000000 7.479501 6.966165 3.814574 2.579764 5.172267 3.515375 2.823822 2.625457 3.974136 4.124415 4.339153 2.123141 4.798872 5.143634 6.188513 5.919976 1.084277 6.555259 4.739236 3.869557 4.557112 3.086842 4.598475 5.226425 1.847466 0.000000 2.864590 2.862391 7.416055 6.129648 6.123354 5.292162 7.552884 6.184930 8.424455 6.185727 3.863760 8.431109 3.413312 3.413510 2.158283 2.158250 8.324989 1.081172 8.046547 8.707226 9.370092 9.386716 4.309543 4.309392 9.215179 7.517882 0.000000 C12H9Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.33,2.7754,.0686;3.4552,-2.6235,-.4415;-2.9175,-.6539,1.2076;-1.6009,1.3722,-1.3594;-1.0652,-1.5101,2.1591;-.9478,-.0709,.3326;-3.2388,.2484,.0801;-1.859,.6185,-.4482;-3.9568,1.4684,.6421;-1.593,-.822,1.3209;.4709,-.0252,.1723;-4.083,-.5341,-.8926;1.167,-1.2133,-.0322;1.1135,1.2086,.2115;2.4908,1.2306,.0307;2.5449,-1.1399,-.1908;-3.7607,-.8323,-2.1469;3.2309,.0702,-.1689;-3.3407,1.9557,1.4005;-4.1549,2.1713,-.1688;-4.9038,1.1573,1.086;-5.0335,-.8479,-.47;.6451,-2.1595,-.0679;.5533,2.1179,.3799;-4.4484,-1.3952,-2.7682;-2.8261,-.5267,-2.6037;4.303,.1069,-.3031; 0.5184923 0.2060788 0.1725218 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 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= 466 RedAO= T EigKep= 1.34D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.23D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 -1.26300768e+00 5.20776258e-01 -6.68555580e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007919617 -0.006073925 0.011410240 0.007195435 0.008022290 -0.010393353 -0.011850652 -0.007094388 -0.009942941 0.002606197 0.006732690 0.013257855 0.006959496 -0.005991825 -0.014605054 0.002728554 0.000663434 0.000680283 -0.005473080 0.003849221 0.010323227 -0.003606917 -0.002665512 -0.003563855 -0.002440380 -0.004349423 0.003069807 0.001777758 0.001379370 0.002434145 0.004886949 0.000979822 0.000569043 -0.003478623 0.000632467 -0.000975014 -0.003154320 0.002667258 -0.004056138 -0.002467773 -0.003645245 0.003093721 -0.004208124 0.002870351 -0.005409474 -0.003799673 -0.004056987 0.005184952 0.000417252 0.004274037 -0.000031177 0.005552304 0.000902518 0.000117114 0.001912755 -0.000424046 -0.000958030 0.000373833 0.001813990 0.001422696 -0.000975083 0.000248907 -0.001883761 -0.000505916 -0.001350612 -0.000392329 -0.000424221 -0.000585839 0.000053899 -0.000848598 0.000459100 0.000189858 -0.001370545 0.001455621 -0.000388380 0.001995841 -0.000800892 0.000844578 0.000277913 0.000087618 -0.000051913 0.014605054 0.004712944 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1663.82619601267 -1663.82619696086 -0.000000948182 -1663.82619696841 -0.000000007551 -1663.82619697719 -0.000000008784 -1663.82619697759 -0.000000000405 -1663.82619697771 -0.000000000115 -1663.82619697783 -0.000000000121 -1663.82619697777 0.000000000065 -1663.82619697782 -0.000000000051 -1663.82619698 9 1.658673583421e+03 -6.943165804060e+03 2.109452734057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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) PT18557.300S 2023-01-13T06:00:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.381620 0.361631 -0.032322 -0.365091 -0.420825 0.408004 0.671465 -0.506974 -0.395101 0.369208 -1.620762 -0.469661 -0.243085 -0.334141 0.923179 0.781083 -0.178470 -1.050491 0.188575 0.195183 0.193029 0.183212 0.198620 0.195533 0.177227 0.178142 0.211213 -0.00000 -101.56842 -101.56839 -19.19744 -19.14402 -19.13989 -14.40348 -10.36287 -10.32146 -10.27686 -10.26043 -10.26041 -10.25389 -10.20821 -10.20661 -10.20659 -10.19285 -10.17930 -10.17550 -9.48299 -9.48295 -7.24762 -7.24759 -7.23785 -7.23781 -7.23742 -7.23739 -1.15819 -1.09131 -1.06485 -0.99151 -0.92254 -0.88782 -0.84645 -0.83611 -0.78009 -0.76008 -0.75780 -0.69843 -0.68238 -0.65459 -0.62235 -0.60718 -0.59298 -0.55386 -0.53374 -0.52468 -0.50943 -0.49655 -0.48705 -0.47304 -0.46705 -0.46272 -0.45562 -0.44062 -0.42956 -0.42935 -0.42186 -0.40868 -0.40376 -0.39972 -0.39720 -0.37779 -0.37460 -0.35062 -0.33834 -0.33498 -0.33138 -0.32915 -0.31766 -0.30503 -0.28562 -0.27357 -0.26634 -0.05336 -0.04211 -0.04083 -0.02185 -0.01365 0.00148 0.01257 0.01531 0.02177 0.02586 0.02856 0.03191 0.04044 0.04682 0.04906 0.05300 0.05887 0.06418 0.06760 0.07001 0.07383 0.07981 0.08612 0.08947 0.09281 0.09593 0.10075 0.10288 0.10616 0.10957 0.11414 0.11773 0.12169 0.12625 0.12684 0.12981 0.13165 0.13413 0.14240 0.14825 0.15244 0.15645 0.16128 0.16869 0.17187 0.17436 0.17878 0.18297 0.18408 0.18847 0.19141 0.19279 0.20023 0.20303 0.20701 0.21172 0.21441 0.21525 0.21938 0.22126 0.22881 0.23176 0.23496 0.24081 0.24232 0.24795 0.25029 0.25288 0.25644 0.25892 0.26590 0.26711 0.27150 0.28078 0.28864 0.28891 0.29027 0.29573 0.29945 0.30543 0.31151 0.31290 0.31575 0.32301 0.32865 0.33019 0.34004 0.34222 0.34772 0.35406 0.35938 0.37119 0.37726 0.38072 0.39428 0.39543 0.41339 0.42040 0.42444 0.43332 0.43485 0.44904 0.45315 0.46086 0.46459 0.46551 0.46794 0.48316 0.49270 0.50215 0.51456 0.52133 0.52757 0.53536 0.54213 0.54904 0.55241 0.55494 0.57302 0.58756 0.58931 0.59849 0.60313 0.61645 0.62537 0.62662 0.63490 0.63615 0.64861 0.65364 0.66039 0.66384 0.67831 0.68141 0.68682 0.69245 0.69980 0.70283 0.71540 0.71870 0.72858 0.73344 0.73894 0.75308 0.76569 0.77363 0.79205 0.80282 0.81023 0.81721 0.83574 0.84481 0.84696 0.84959 0.85355 0.85428 0.86157 0.86420 0.86710 0.87912 0.88712 0.89854 0.91047 0.93087 0.93648 0.94707 0.95072 0.95794 0.96387 0.96809 0.97578 1.00568 1.01995 1.02174 1.02980 1.05392 1.06273 1.08587 1.09160 1.10029 1.11075 1.11784 1.13281 1.13547 1.14512 1.16445 1.17567 1.19153 1.20079 1.20771 1.21207 1.21894 1.22980 1.24202 1.24645 1.26874 1.27664 1.29253 1.29461 1.31179 1.34021 1.36741 1.37242 1.39946 1.41071 1.42413 1.44223 1.46496 1.47678 1.48697 1.48880 1.52203 1.53278 1.53682 1.55369 1.56069 1.56601 1.56975 1.58353 1.60048 1.60691 1.61666 1.62706 1.63979 1.65497 1.67826 1.68104 1.69334 1.71170 1.71557 1.74134 1.75377 1.76600 1.77433 1.79100 1.80515 1.81911 1.83026 1.83849 1.85404 1.89020 1.89337 1.90333 1.91901 1.93500 1.94797 1.96147 1.97596 1.97889 1.98925 2.00338 2.02153 2.02937 2.04349 2.05594 2.08637 2.10789 2.11251 2.13915 2.14514 2.17321 2.18210 2.21089 2.21883 2.25055 2.25989 2.27351 2.28615 2.29873 2.30969 2.32875 2.33994 2.38443 2.40857 2.44313 2.44764 2.47833 2.50197 2.50995 2.52333 2.54209 2.54919 2.55979 2.56988 2.59037 2.61423 2.63243 2.63630 2.65419 2.66203 2.67160 2.68259 2.71146 2.72421 2.73227 2.75244 2.75525 2.76727 2.77774 2.78433 2.79592 2.80592 2.83202 2.83688 2.84635 2.85188 2.86543 2.88325 2.90079 2.91525 2.92774 2.94168 2.94860 2.95810 3.00652 3.04509 3.07708 3.08517 3.09657 3.12538 3.15342 3.16555 3.16865 3.22065 3.22277 3.27364 3.33615 3.34411 3.35548 3.37410 3.43316 3.48023 3.49298 3.51764 3.53284 3.57052 3.60727 3.61328 3.71663 3.76488 3.78987 3.81409 3.82113 3.83179 3.89704 3.96845 3.98944 4.00334 4.08386 4.10283 4.11200 4.13223 4.22191 4.33733 4.82072 4.83581 4.99455 5.05948 5.07499 5.11136 5.17739 5.26486 5.36706 5.68762 5.78261 5.90063 9.76024 9.78676 23.51888 23.72250 23.77967 23.84070 23.86251 23.88792 23.93180 23.96168 24.04815 24.05233 24.14195 24.26796 25.81793 25.82508 26.08521 26.17583 26.59652 26.60220 35.54158 49.90320 49.99378 50.06055 215.74952 215.78104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.388047 0.369846 -0.046100 -0.367964 -0.419618 0.398647 0.645139 -0.429351 -0.380335 0.360820 -1.685351 -0.432967 -0.236405 -0.309849 0.933803 0.784587 -0.229827 -1.079772 0.191181 0.196628 0.193612 0.188085 0.200683 0.197926 0.178065 0.176049 0.214421 -0.00000 -1.35757162e+00 5.63873862e-01 -6.99609774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4506 1.4332 -1.7782 4.1380 -99.9920 -124.8908 -129.5346 -2.4789 2.8598 14.4200 18.1471 -6.7517 -11.3954 -2.4789 2.8598 14.4200 -83.5944 4.9311 -20.4953 -12.4284 6.2017 -11.0941 1.9852 7.2803 -1.3614 -27.7106 -5098.8911 -1808.9230 -786.0900 10.6385 1.4914 -18.5816 26.2136 32.4180 59.2486 -1269.1285 -1069.7486 -465.9627 68.8128 0.3037 9.0060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1663.826197 2.121E-9 1.1E-5 13.4164491,0.3957886,-13.8122377,-0.7395728,-2.9969097,-8.2074917 C01 [X(C12H9Cl2N1O3)] -1.35015 0.3237754 0.8501016 -0.000007505 0.000014440 0.000014564 0.000004206 -0.000021168 -0.000001308 -0.000018055 -0.000014922 -0.000005960 -0.000003496 0.000010363 -0.000012112 -0.000002340 -0.000013463 0.000010598 -0.000003166 -0.000013624 -0.000018467 -0.000005887 -0.000001333 0.000017697 -0.000004917 0.000011110 0.000007415 0.000005779 0.000020516 -0.000009711 0.000040154 -0.000003605 0.000017195 -0.000010838 -0.000001977 0.000003474 0.000007382 -0.000001108 -0.000012693 0.000005665 -0.000012661 0.000004006 0.000000440 0.000007054 0.000006733 -0.000000652 -0.000000319 0.000017049 0.000004988 -0.000006636 -0.000003388 -0.000003191 -0.000002637 -0.000018002 0.000002701 -0.000002779 0.000005807 -0.000005063 0.000007500 0.000014442 -0.000006947 0.000013888 0.000002840 -0.000004290 0.000005384 0.000006470 0.000000032 0.000002520 -0.000012578 0.000005583 -0.000014124 -0.000004043 -0.000003252 0.000008349 0.000012676 0.000002253 0.000003323 -0.000027493 0.000000763 0.000009722 -0.000022739 -0.000000347 -0.000003813 0.000007528 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3823,-1.1145,2.3815;3.2343,1.6658,-2.2738;-2.9833,-.9746,-1.0168;-1.6516,.5366,1.8765;-1.1454,-1.3764,-2.2537;-1.016,-.3398,-.1729;-3.2959,-.3597,.292;-1.9171,.0251,.8121;-3.9372,-1.4243,1.1722;-1.6654,-.9407,-1.2565;.3976,-.1461,-.1049;-4.2061,.8124,.0296;1.0297,.5814,-1.1095;1.0991,-.6792,.9724;2.4697,-.4588,1.029;2.4039,.7598,-1.016;-3.9374,2.0874,.2906;3.1471,.2545,.0459;-3.2755,-2.2876,1.2672;-4.1266,-1.0037,2.1612;-4.8838,-1.7374,.7287;-5.157,.5196,-.4071;.4624,.9939,-1.9323;.5884,-1.2479,1.7369;-4.6699,2.8559,.0704;-3.0038,2.4138,.7351;4.2151,.4118,.1049; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization vinclozolin CONF4 water EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3823,-1.1145,2.3815;3.2343,1.6658,-2.2738;-2.9833,-.9746,-1.0168;-1.6516,.5366,1.8765;-1.1454,-1.3764,-2.2537;-1.016,-.3398,-.1729;-3.2959,-.3597,.292;-1.9171,.0251,.8121;-3.9372,-1.4243,1.1722;-1.6654,-.9407,-1.2565;.3976,-.1461,-.1049;-4.2061,.8124,.0296;1.0297,.5814,-1.1095;1.0991,-.6792,.9724;2.4697,-.4588,1.029;2.4039,.7598,-1.016;-3.9374,2.0874,.2906;3.1471,.2545,.0459;-3.2755,-2.2876,1.2672;-4.1266,-1.0037,2.1612;-4.8838,-1.7374,.7287;-5.157,.5196,-.4071;.4624,.9939,-1.9323;.5884,-1.2479,1.7369;-4.6699,2.8559,.0704;-3.0038,2.4138,.7351;4.2151,.4118,.1049; Optimization vinclozolin 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 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/E2-E3/vinclozolin/gaussian/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 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7585 1.7586 1.4794 1.34 1.2104 1.206 1.3839 1.399 1.4285 1.5231 1.523 1.507 1.0919 1.0913 1.0912 1.3921 1.3917 1.3289 1.0865 1.3889 1.0812 1.3894 1.0811 1.3907 1.3911 1.0843 1.0843 1.0812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 110.8292 111.2467 125.0792 123.6722 102.464 108.0408 107.2693 111.1259 114.1892 112.9545 126.4788 127.2738 106.2445 110.3521 109.1081 109.3281 109.3329 109.5273 109.1724 124.2541 109.196 126.5475 119.0695 118.928 121.9989 126.1477 112.8898 120.9607 117.8909 120.685 121.4239 117.9081 120.7166 121.3752 118.9594 118.8278 122.2107 119.0271 118.743 122.2279 120.2327 122.9217 116.8418 117.7557 121.1438 121.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 27 -1.1791 -118.5789 119.3627 -179.9983 0.5329 178.2384 -1.1751 -1.2805 179.3061 0.4427 -179.0108 179.9695 0.5161 -123.256 56.0733 57.2829 -123.3878 -178.0273 1.38 -62.8495 116.5578 66.3413 -114.2514 56.8571 177.0026 -63.6678 -54.8086 65.337 -175.3334 175.3475 -64.507 54.8226 -117.3866 63.0959 -4.593 175.8895 123.6747 -55.8428 179.7252 -0.1275 0.4174 -179.4353 -178.9302 1.1963 0.3785 -179.495 -179.394 -0.1323 0.0877 179.3493 179.6399 -0.8795 -0.5086 178.972 179.7605 -0.7667 -0.3669 179.1059 179.8077 -0.2338 0.3341 -179.7073 179.998 0.0394 0.5159 -179.4427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00296 0.00466 0.00572 0.00800 0.01317 0.01642 0.01658 0.01773 0.01791 0.02110 0.02288 0.02438 0.02566 0.02981 0.03032 0.03099 0.03140 0.04098 0.04278 0.04322 0.04438 0.06087 0.06439 0.08366 0.10351 0.10613 0.11309 0.11961 0.12157 0.12299 0.12531 0.13376 0.14718 0.15441 0.15552 0.15582 0.16616 0.18088 0.18164 0.18492 0.19855 0.20277 0.20421 0.21293 0.22022 0.22710 0.23174 0.25251 0.25601 0.26714 0.29267 0.30584 0.32815 0.33877 0.34067 0.34275 0.34698 0.35289 0.35642 0.35813 0.36203 0.36407 0.36490 0.36621 0.36735 0.39879 0.42227 0.44041 0.46819 0.46990 0.51146 0.63039 0.81262 0.84044 Angle between quadratic step and forces= 65.69 degrees. 1 2 0.00018447 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 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32301 3.32326 2.79575 2.53221 2.28727 2.27908 2.61521 2.64370 2.69941 2.87829 2.87807 2.84787 2.06333 2.06223 2.06202 2.63064 2.62993 2.51119 2.05325 2.62470 2.04314 2.62551 2.04299 2.62801 2.62888 2.04907 2.04899 2.04312 1.93433 1.94162 2.18304 2.15849 1.78833 1.88567 1.87220 1.93951 1.99298 1.97143 2.20747 2.22135 1.85432 1.92601 1.90430 1.90813 1.90822 1.91161 1.90542 2.16864 1.90583 2.20867 2.07815 2.07569 2.12928 2.20169 1.97030 2.11116 2.05758 2.10635 2.11925 2.05789 2.10690 2.11840 2.07623 2.07394 2.13298 2.07741 2.07246 2.13328 2.09846 2.14539 2.03927 2.05522 2.11436 2.11360 -0.02058 -2.06959 2.08327 -3.14156 0.00930 3.11085 -0.02051 -0.02235 3.12948 0.00773 -3.12433 3.14106 0.00901 -2.15122 0.97866 0.99978 -2.15352 -3.10716 0.02409 -1.09693 2.03432 1.15787 -1.99406 0.99234 3.08928 -1.11121 -0.95659 1.14035 -3.06015 3.06039 -1.12586 0.95684 -2.04878 1.10123 -0.08016 3.06985 2.15853 -0.97464 3.13680 -0.00222 0.00728 -3.13174 -3.12292 0.02088 0.00661 -3.13278 -3.13102 -0.00231 0.00153 3.13024 3.13531 -0.01535 -0.00888 3.12365 3.13741 -0.01338 -0.00640 3.12599 3.13824 -0.00408 0.00583 -3.13648 3.14156 0.00069 0.00900 -3.13187 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -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 -0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00008 -0.00002 -0.00000 0.00003 -0.00009 -0.00001 -0.00001 -0.00006 -0.00000 0.00000 0.00001 0.00001 -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 -0.00003 0.00003 -0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00004 0.00002 -0.00000 -0.00002 0.00004 0.00002 -0.00005 0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00000 -0.00000 -0.00007 -0.00012 -0.00011 0.00013 0.00011 0.00007 0.00004 0.00002 -0.00000 -0.00010 -0.00012 -0.00005 -0.00008 0.00026 0.00025 0.00021 0.00020 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00005 0.00006 0.00006 0.00003 0.00004 0.00005 0.00002 0.00005 0.00005 0.00002 -0.00006 -0.00003 -0.00009 -0.00006 -0.00006 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00008 -0.00002 0.00004 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00008 -0.00002 -0.00000 0.00003 -0.00009 -0.00001 -0.00001 -0.00006 -0.00000 0.00000 0.00001 0.00001 -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 -0.00003 0.00003 -0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00004 0.00002 -0.00000 -0.00002 0.00004 0.00002 -0.00005 0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00000 -0.00000 -0.00007 -0.00012 -0.00011 0.00013 0.00011 0.00007 0.00004 0.00002 -0.00000 -0.00010 -0.00012 -0.00005 -0.00008 0.00026 0.00025 0.00021 0.00020 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00005 0.00006 0.00006 0.00003 0.00004 0.00005 0.00002 0.00005 0.00005 0.00002 -0.00006 -0.00003 -0.00009 -0.00006 -0.00006 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00008 -0.00002 0.00004 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 3.32299 3.32324 2.79581 2.53229 2.28725 2.27908 2.61524 2.64361 2.69940 2.87828 2.87802 2.84786 2.06334 2.06224 2.06202 2.63064 2.62993 2.51119 2.05326 2.62471 2.04315 2.62551 2.04300 2.62802 2.62889 2.04907 2.04899 2.04312 1.93431 1.94165 2.18299 2.15851 1.78833 1.88567 1.87219 1.93955 1.99295 1.97143 2.20745 2.22137 1.85432 1.92605 1.90432 1.90816 1.90819 1.91160 1.90537 2.16860 1.90583 2.20871 2.07818 2.07568 2.12927 2.20173 1.97032 2.11111 2.05760 2.10635 2.11923 2.05790 2.10690 2.11838 2.07624 2.07394 2.13297 2.07741 2.07247 2.13327 2.09845 2.14543 2.03924 2.05523 2.11436 2.11360 -0.02065 -2.06971 2.08316 -3.14143 0.00941 3.11091 -0.02046 -0.02233 3.12948 0.00763 -3.12445 3.14101 0.00893 -2.15096 0.97892 0.99998 -2.15332 -3.10717 0.02410 -1.09692 2.03435 1.15790 -1.99402 0.99240 3.08934 -1.11118 -0.95655 1.14039 -3.06012 3.06044 -1.12581 0.95686 -2.04884 1.10121 -0.08026 3.06979 2.15847 -0.97466 3.13680 -0.00221 0.00729 -3.13172 -3.12291 0.02090 0.00661 -3.13276 -3.13100 -0.00223 0.00151 3.13028 3.13531 -0.01536 -0.00889 3.12363 3.13739 -0.01339 -0.00644 3.12596 3.13826 -0.00406 0.00584 -3.13648 3.14155 0.00069 0.00900 -3.13186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000770 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.396327e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7585 1.7586 1.4794 1.34 1.2104 1.206 1.3839 1.399 1.4285 1.5231 1.523 1.507 1.0919 1.0913 1.0912 1.3921 1.3917 1.3289 1.0865 1.3889 1.0812 1.3894 1.0811 1.3907 1.3911 1.0843 1.0843 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 110.8292 111.2467 125.0792 123.6722 102.464 108.0408 107.2693 111.1259 114.1892 112.9545 126.4788 127.2738 106.2445 110.3521 109.1081 109.3281 109.3329 109.5273 109.1724 124.2541 109.196 126.5475 119.0695 118.928 121.9989 126.1477 112.8898 120.9607 117.8909 120.685 121.4239 117.9081 120.7166 121.3752 118.9594 118.8278 122.2107 119.0271 118.743 122.2279 120.2327 122.9217 116.8418 117.7557 121.1438 121.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 -1.1791 -118.5789 119.3627 -179.9983 0.5329 178.2384 -1.1751 -1.2805 179.3061 0.4427 -179.0108 179.9695 0.5161 -123.256 56.0733 57.2829 -123.3878 -178.0273 1.38 -62.8495 116.5578 66.3413 -114.2514 56.8571 177.0026 -63.6678 -54.8086 65.337 -175.3334 175.3475 -64.507 54.8226 -117.3866 63.0959 -4.593 175.8895 123.6747 -55.8428 179.7252 -0.1275 0.4174 -179.4353 -178.9302 1.1963 0.3785 -179.495 -179.394 -0.1323 0.0877 179.3493 179.6399 -0.8795 -0.5086 178.972 179.7605 -0.7667 -0.3669 179.1059 179.8077 -0.2338 0.3341 -179.7073 179.998 0.0394 0.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 484 A 466 A 466 754 484 73 73 1511.2302158651 27 27 27 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 -0.0300214870 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.424450 0.000000 7.217322 6.871033 0.000000 5.321833 6.509432 3.525408 0.000000 6.484886 5.332666 2.251523 4.579776 0.000000 5.144979 5.148010 2.232817 2.317737 2.328336 0.000000 7.038128 7.302757 1.479447 2.453140 3.484105 2.326886 0.000000 5.643160 6.225113 2.341227 1.210370 3.458171 1.383908 1.523124 0.000000 7.425281 8.535552 2.429802 3.092825 4.419668 3.393961 1.523010 2.512293 0.000000 6.224570 5.642347 1.339986 3.463910 1.206039 1.398985 2.322535 2.296859 3.360656 0.000000 4.003610 4.004264 3.598429 2.931096 2.917486 1.428466 3.720936 2.495588 4.696377 2.492724 0.000000 8.174927 7.835441 2.404920 3.164292 4.401411 3.397816 1.507026 2.544034 2.526054 3.344080 4.704365 0.000000 4.538534 2.718855 4.305101 4.013394 3.142144 2.431198 4.643336 3.561651 5.822315 3.098682 1.392075 5.363238 0.000000 2.718161 4.538271 4.550852 3.140401 3.991375 2.429108 4.458857 3.101444 5.095110 3.560736 1.391698 5.590992 2.434730 0.000000 1.758463 4.000920 5.846960 4.323691 4.968588 3.689047 5.813403 4.418699 6.480890 4.749216 2.382683 6.868879 2.780073 1.389361 0.000000 4.001674 1.758594 5.659549 4.986367 4.323487 3.689988 5.954194 4.748988 7.054720 4.416877 2.382425 6.692448 1.388934 2.779685 2.381433 0.000000 8.258473 7.628046 3.463424 3.185081 5.125077 3.826231 2.529741 2.933730 3.620694 4.089602 4.892516 1.328865 5.375839 5.786611 6.933894 6.609235 0.000000 2.717443 2.716773 6.342069 5.143744 5.135468 4.211001 6.476896 5.126918 7.367133 5.126865 2.782590 7.374362 2.434188 2.433956 1.390684 1.391145 7.321818 0.000000 6.851610 8.399202 2.650687 3.314287 4.214799 3.312575 2.160655 2.720478 1.091870 3.282689 4.467741 3.465259 5.693375 4.670251 6.033972 6.837803 4.531276 7.014507 0.000000 7.512982 8.998808 3.377494 2.929003 5.340183 3.945133 2.144437 2.785720 1.091287 4.212161 5.132154 2.801459 6.308462 5.369043 6.714904 7.473415 3.617935 7.678775 1.781017 0.000000 8.452741 9.300621 2.690841 4.115316 4.795932 4.210225 2.147160 3.451812 1.091173 3.864489 5.578595 2.729440 6.612507 6.080671 7.469894 7.898809 3.964463 8.302353 1.783063 1.778680 0.000000 9.130557 8.672519 2.707292 4.183640 4.806043 4.235682 2.173816 3.496899 2.785857 3.878854 5.602504 1.086535 6.226717 6.517586 7.822168 7.589208 2.105238 8.320654 3.771480 3.158825 2.541487 0.000000 5.619645 2.872581 4.072591 4.380085 2.882076 2.657058 4.572151 3.759305 5.902754 2.954095 2.154758 5.067248 1.081185 3.411962 3.861193 2.159620 5.049263 3.415790 5.914132 6.465721 6.566809 5.841982 0.000000 2.870448 5.619309 4.518255 2.867308 4.352831 2.654434 4.238468 2.958521 4.564145 3.759597 2.154682 5.490632 3.412164 1.081105 2.159435 3.860734 5.805019 3.415164 4.028805 4.740327 5.585782 6.382024 4.301662 0.000000 9.270628 8.330022 4.324323 4.213225 5.978024 4.860307 3.503861 4.017717 4.480091 5.020218 5.892589 2.095869 6.249094 6.825853 7.929726 7.457482 1.084320 8.238571 5.461918 4.422965 4.645206 2.433807 5.815432 6.875178 0.000000 7.479501 6.966165 3.814574 2.579764 5.172267 3.515375 2.823822 2.625457 3.974136 4.124415 4.339153 2.123141 4.798872 5.143634 6.188513 5.919976 1.084277 6.555259 4.739236 3.869557 4.557112 3.086842 4.598475 5.226425 1.847466 0.000000 2.864590 2.862391 7.416055 6.129648 6.123354 5.292162 7.552884 6.184930 8.424455 6.185727 3.863760 8.431109 3.413312 3.413510 2.158283 2.158250 8.324989 1.081172 8.046547 8.707226 9.370092 9.386716 4.309543 4.309392 9.215179 7.517882 0.000000 C12H9Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.33,2.7754,.0686;3.4552,-2.6235,-.4415;-2.9175,-.6539,1.2076;-1.6009,1.3722,-1.3594;-1.0652,-1.5101,2.1591;-.9478,-.0709,.3326;-3.2388,.2484,.0801;-1.859,.6185,-.4482;-3.9568,1.4684,.6421;-1.593,-.822,1.3209;.4709,-.0252,.1723;-4.083,-.5341,-.8926;1.167,-1.2133,-.0322;1.1135,1.2086,.2115;2.4908,1.2306,.0307;2.5449,-1.1399,-.1908;-3.7607,-.8323,-2.1469;3.2309,.0702,-.1689;-3.3407,1.9557,1.4005;-4.1549,2.1713,-.1688;-4.9038,1.1573,1.086;-5.0335,-.8479,-.47;.6451,-2.1595,-.0679;.5533,2.1179,.3799;-4.4484,-1.3952,-2.7682;-2.8261,-.5267,-2.6037;4.303,.1069,-.3031; 0.5184923 0.2060788 0.1725218 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= 466 RedAO= T EigKep= 1.34D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.23D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.82619697772 -1663.82619698 1 1.658673583319e+03 -6.943165804197e+03 2.109452734296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8320 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5977028379. 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= 108811 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.41D-14 1.19D-09 XBig12= 1.99D+02 6.71D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.41D-14 1.19D-09 XBig12= 3.29D+01 1.23D+00. 81 vectors produced by pass 2 Test12= 3.41D-14 1.19D-09 XBig12= 3.08D-01 7.50D-02. 81 vectors produced by pass 3 Test12= 3.41D-14 1.19D-09 XBig12= 1.77D-03 4.35D-03. 81 vectors produced by pass 4 Test12= 3.41D-14 1.19D-09 XBig12= 7.25D-06 2.60D-04. 76 vectors produced by pass 5 Test12= 3.41D-14 1.19D-09 XBig12= 1.74D-08 1.04D-05. 41 vectors produced by pass 6 Test12= 3.41D-14 1.19D-09 XBig12= 2.81D-11 4.46D-07. 3 vectors produced by pass 7 Test12= 3.41D-14 1.19D-09 XBig12= 4.05D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 525 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.953 -6.188 270.488 -4.105 -6.581 206.575 286.040 -6.295 293.660 -8.370 -9.295 221.841 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13643.300S 2023-01-13T06:29:16.000 -101.56842 -101.56839 -19.19744 -19.14402 -19.13989 -14.40348 -10.36287 -10.32146 -10.27686 -10.26043 -10.26041 -10.25389 -10.20821 -10.20661 -10.20659 -10.19285 -10.17930 -10.17550 -9.48299 -9.48295 -7.24762 -7.24759 -7.23785 -7.23781 -7.23742 -7.23739 -1.15819 -1.09131 -1.06485 -0.99151 -0.92254 -0.88782 -0.84645 -0.83611 -0.78009 -0.76008 -0.75780 -0.69843 -0.68238 -0.65459 -0.62235 -0.60718 -0.59298 -0.55386 -0.53374 -0.52468 -0.50943 -0.49655 -0.48705 -0.47304 -0.46705 -0.46272 -0.45562 -0.44062 -0.42956 -0.42935 -0.42186 -0.40868 -0.40376 -0.39972 -0.39720 -0.37779 -0.37460 -0.35062 -0.33834 -0.33498 -0.33138 -0.32915 -0.31766 -0.30503 -0.28562 -0.27357 -0.26634 -0.05336 -0.04211 -0.04083 -0.02185 -0.01365 0.00148 0.01257 0.01531 0.02177 0.02586 0.02856 0.03191 0.04044 0.04682 0.04906 0.05300 0.05887 0.06418 0.06760 0.07001 0.07383 0.07981 0.08612 0.08947 0.09281 0.09593 0.10075 0.10288 0.10616 0.10957 0.11414 0.11773 0.12169 0.12625 0.12684 0.12981 0.13165 0.13413 0.14240 0.14825 0.15244 0.15645 0.16128 0.16869 0.17187 0.17436 0.17878 0.18297 0.18408 0.18847 0.19141 0.19279 0.20023 0.20303 0.20701 0.21172 0.21441 0.21525 0.21938 0.22126 0.22881 0.23176 0.23496 0.24081 0.24232 0.24795 0.25029 0.25288 0.25644 0.25892 0.26590 0.26711 0.27150 0.28078 0.28864 0.28891 0.29027 0.29573 0.29945 0.30543 0.31151 0.31290 0.31575 0.32301 0.32865 0.33019 0.34004 0.34222 0.34772 0.35406 0.35938 0.37119 0.37726 0.38072 0.39428 0.39543 0.41339 0.42040 0.42444 0.43332 0.43485 0.44904 0.45315 0.46086 0.46459 0.46551 0.46794 0.48316 0.49270 0.50215 0.51456 0.52133 0.52757 0.53536 0.54213 0.54904 0.55241 0.55494 0.57302 0.58756 0.58931 0.59849 0.60313 0.61645 0.62537 0.62662 0.63490 0.63615 0.64861 0.65364 0.66039 0.66384 0.67831 0.68141 0.68682 0.69245 0.69980 0.70283 0.71540 0.71870 0.72858 0.73344 0.73894 0.75308 0.76569 0.77363 0.79205 0.80282 0.81023 0.81721 0.83574 0.84481 0.84696 0.84959 0.85355 0.85428 0.86157 0.86420 0.86710 0.87912 0.88712 0.89854 0.91047 0.93087 0.93648 0.94707 0.95072 0.95794 0.96387 0.96809 0.97578 1.00568 1.01995 1.02174 1.02980 1.05392 1.06273 1.08587 1.09160 1.10029 1.11075 1.11784 1.13281 1.13547 1.14512 1.16445 1.17567 1.19153 1.20079 1.20771 1.21207 1.21894 1.22980 1.24202 1.24645 1.26874 1.27664 1.29253 1.29461 1.31179 1.34021 1.36741 1.37242 1.39946 1.41071 1.42413 1.44223 1.46496 1.47678 1.48697 1.48880 1.52203 1.53278 1.53682 1.55369 1.56069 1.56601 1.56975 1.58353 1.60048 1.60691 1.61666 1.62706 1.63979 1.65497 1.67826 1.68104 1.69334 1.71170 1.71557 1.74134 1.75377 1.76600 1.77433 1.79100 1.80515 1.81911 1.83026 1.83849 1.85404 1.89020 1.89337 1.90333 1.91901 1.93500 1.94797 1.96147 1.97596 1.97889 1.98925 2.00338 2.02153 2.02937 2.04349 2.05594 2.08637 2.10789 2.11251 2.13915 2.14514 2.17321 2.18210 2.21089 2.21883 2.25055 2.25989 2.27351 2.28615 2.29873 2.30969 2.32875 2.33994 2.38443 2.40857 2.44313 2.44764 2.47833 2.50197 2.50995 2.52333 2.54209 2.54919 2.55979 2.56988 2.59037 2.61423 2.63243 2.63630 2.65419 2.66203 2.67160 2.68259 2.71146 2.72421 2.73227 2.75244 2.75525 2.76727 2.77774 2.78433 2.79592 2.80592 2.83202 2.83688 2.84635 2.85188 2.86543 2.88325 2.90079 2.91525 2.92774 2.94168 2.94860 2.95810 3.00652 3.04509 3.07708 3.08517 3.09657 3.12538 3.15342 3.16555 3.16865 3.22065 3.22277 3.27364 3.33615 3.34411 3.35548 3.37410 3.43316 3.48023 3.49298 3.51764 3.53284 3.57052 3.60727 3.61328 3.71663 3.76488 3.78987 3.81409 3.82113 3.83179 3.89704 3.96845 3.98944 4.00334 4.08386 4.10283 4.11200 4.13223 4.22191 4.33733 4.82072 4.83581 4.99455 5.05948 5.07499 5.11136 5.17739 5.26486 5.36706 5.68762 5.78261 5.90063 9.76024 9.78676 23.51888 23.72250 23.77967 23.84070 23.86251 23.88792 23.93180 23.96168 24.04815 24.05233 24.14195 24.26796 25.81793 25.82508 26.08521 26.17583 26.59652 26.60220 35.54158 49.90320 49.99378 50.06055 215.74952 215.78104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.388047 0.369846 -0.046100 -0.367964 -0.419619 0.398647 0.645139 -0.429351 -0.380335 0.360820 -1.685351 -0.432967 -0.236406 -0.309849 0.933803 0.784588 -0.229827 -1.079772 0.191181 0.196628 0.193612 0.188085 0.200683 0.197926 0.178065 0.176049 0.214421 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O O N C C C C C C C C C C C C 0.388047 0.369846 -0.046100 -0.367964 -0.419619 0.398647 0.645139 -0.429351 0.201086 0.360820 -1.685351 -0.244881 -0.035723 -0.111923 0.933803 0.784588 0.124287 -0.865351 -0.00000 -1.35757145e+00 5.63873888e-01 -6.99609969e-01 2.79952779e+02 -6.18798021e+00 2.70488211e+02 -4.10512235e+00 -6.58149439e+00 2.06575258e+02 -4.0699 -0.0017 -0.0015 -0.0008 9.7007 11.5318 25.3006 43.0413 64.6577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9083 42.8110 64.6111 72.2860 99.7495 128.4355 161.3406 165.8666 200.6818 206.1197 238.1423 250.4934 263.3364 279.3069 295.3348 307.4600 394.3308 401.3528 432.6353 440.7085 460.2508 511.1252 539.6842 570.4753 597.2934 633.7569 657.2281 684.3950 737.1801 747.3256 757.2043 779.0518 796.8676 876.7268 885.8500 897.1206 901.0439 925.9148 980.7929 984.8569 1013.6339 1021.3804 1045.1298 1063.5851 1100.4288 1133.2606 1138.9669 1166.6437 1190.2036 1228.8940 1283.0001 1284.6668 1334.1558 1335.6623 1395.8573 1410.9264 1445.2441 1456.7282 1467.5706 1472.3296 1474.1629 1607.3465 1623.7437 1693.4299 1714.9923 1803.3378 3046.6168 3127.2752 3133.0785 3141.0558 3158.6613 3217.5997 3220.6760 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1663.826197 4.283E-9 1.1E-5 0.1886237 0.2050168 -1663.6211802 -1663.620236 -1663.6831713 13.4164493,0.3957895,-13.8122389,-0.7395734,-2.9969102,-8.2074913 C01 [X(C12H9Cl2N1O3)] -1.3501499 0.3237756 0.8501017 -0.4115109 0.1808103 -0.3879909 0.1897881 -0.2345719 0.302443 -0.4001564 0.3124984 -0.7074872 -0.3639519 -0.2388392 0.3259597 -0.2597015 -0.3594839 0.3899654 0.3306128 0.3876997 -0.6421933 -1.954337 0.2959025 0.5735504 0.0689675 -0.6804886 -0.2491344 0.3860596 -0.3379923 -1.101156 -0.7307857 -0.1277514 -0.254824 0.0948776 -0.7558487 -0.6196795 0.2086706 -0.5503589 -1.7990011 -1.0516894 0.2698882 0.5329788 0.133391 -0.820081 -0.6281282 0.3995291 -0.680884 -1.8849038 -1.6029419 0.0311917 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0.000012676 0.000002254 0.000003321 -0.000027493 0.000000762 0.000009721 -0.000022739 -0.000000351 -0.000003814 0.000007529 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3823,-1.1145,2.3815;3.2343,1.6658,-2.2738;-2.9833,-.9746,-1.0168;-1.6516,.5366,1.8765;-1.1454,-1.3764,-2.2537;-1.016,-.3398,-.1729;-3.2959,-.3597,.292;-1.9171,.0251,.8121;-3.9372,-1.4243,1.1722;-1.6654,-.9407,-1.2565;.3976,-.1461,-.1049;-4.2061,.8124,.0296;1.0297,.5814,-1.1095;1.0991,-.6792,.9724;2.4697,-.4588,1.029;2.4039,.7598,-1.016;-3.9374,2.0874,.2906;3.1471,.2545,.0459;-3.2755,-2.2876,1.2672;-4.1266,-1.0037,2.1612;-4.8838,-1.7374,.7287;-5.157,.5196,-.4071;.4624,.9939,-1.9323;.5884,-1.2479,1.7369;-4.6699,2.8559,.0704;-3.0038,2.4138,.7351;4.2151,.4118,.1049; Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3823,-1.1145,2.3815;3.2343,1.6658,-2.2738;-2.9833,-.9746,-1.0168;-1.6516,.5366,1.8765;-1.1454,-1.3764,-2.2537;-1.016,-.3398,-.1729;-3.2959,-.3597,.292;-1.9171,.0251,.8121;-3.9372,-1.4243,1.1722;-1.6654,-.9407,-1.2565;.3976,-.1461,-.1049;-4.2061,.8124,.0296;1.0297,.5814,-1.1095;1.0991,-.6792,.9724;2.4697,-.4588,1.029;2.4039,.7598,-1.016;-3.9374,2.0874,.2906;3.1471,.2545,.0459;-3.2755,-2.2876,1.2672;-4.1266,-1.0037,2.1612;-4.8838,-1.7374,.7287;-5.157,.5196,-.4071;.4624,.9939,-1.9323;.5884,-1.2479,1.7369;-4.6699,2.8559,.0704;-3.0038,2.4138,.7351;4.2151,.4118,.1049; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/water/CONF4/ #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 vinclozolin 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 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 484 A 466 A 466 754 484 73 73 1511.2302158651 27 27 27 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 -0.0300214870 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.424450 0.000000 7.217322 6.871033 0.000000 5.321833 6.509432 3.525408 0.000000 6.484886 5.332666 2.251523 4.579776 0.000000 5.144979 5.148010 2.232817 2.317737 2.328336 0.000000 7.038128 7.302757 1.479447 2.453140 3.484105 2.326886 0.000000 5.643160 6.225113 2.341227 1.210370 3.458171 1.383908 1.523124 0.000000 7.425281 8.535552 2.429802 3.092825 4.419668 3.393961 1.523010 2.512293 0.000000 6.224570 5.642347 1.339986 3.463910 1.206039 1.398985 2.322535 2.296859 3.360656 0.000000 4.003610 4.004264 3.598429 2.931096 2.917486 1.428466 3.720936 2.495588 4.696377 2.492724 0.000000 8.174927 7.835441 2.404920 3.164292 4.401411 3.397816 1.507026 2.544034 2.526054 3.344080 4.704365 0.000000 4.538534 2.718855 4.305101 4.013394 3.142144 2.431198 4.643336 3.561651 5.822315 3.098682 1.392075 5.363238 0.000000 2.718161 4.538271 4.550852 3.140401 3.991375 2.429108 4.458857 3.101444 5.095110 3.560736 1.391698 5.590992 2.434730 0.000000 1.758463 4.000920 5.846960 4.323691 4.968588 3.689047 5.813403 4.418699 6.480890 4.749216 2.382683 6.868879 2.780073 1.389361 0.000000 4.001674 1.758594 5.659549 4.986367 4.323487 3.689988 5.954194 4.748988 7.054720 4.416877 2.382425 6.692448 1.388934 2.779685 2.381433 0.000000 8.258473 7.628046 3.463424 3.185081 5.125077 3.826231 2.529741 2.933730 3.620694 4.089602 4.892516 1.328865 5.375839 5.786611 6.933894 6.609235 0.000000 2.717443 2.716773 6.342069 5.143744 5.135468 4.211001 6.476896 5.126918 7.367133 5.126865 2.782590 7.374362 2.434188 2.433956 1.390684 1.391145 7.321818 0.000000 6.851610 8.399202 2.650687 3.314287 4.214799 3.312575 2.160655 2.720478 1.091870 3.282689 4.467741 3.465259 5.693375 4.670251 6.033972 6.837803 4.531276 7.014507 0.000000 7.512982 8.998808 3.377494 2.929003 5.340183 3.945133 2.144437 2.785720 1.091287 4.212161 5.132154 2.801459 6.308462 5.369043 6.714904 7.473415 3.617935 7.678775 1.781017 0.000000 8.452741 9.300621 2.690841 4.115316 4.795932 4.210225 2.147160 3.451812 1.091173 3.864489 5.578595 2.729440 6.612507 6.080671 7.469894 7.898809 3.964463 8.302353 1.783063 1.778680 0.000000 9.130557 8.672519 2.707292 4.183640 4.806043 4.235682 2.173816 3.496899 2.785857 3.878854 5.602504 1.086535 6.226717 6.517586 7.822168 7.589208 2.105238 8.320654 3.771480 3.158825 2.541487 0.000000 5.619645 2.872581 4.072591 4.380085 2.882076 2.657058 4.572151 3.759305 5.902754 2.954095 2.154758 5.067248 1.081185 3.411962 3.861193 2.159620 5.049263 3.415790 5.914132 6.465721 6.566809 5.841982 0.000000 2.870448 5.619309 4.518255 2.867308 4.352831 2.654434 4.238468 2.958521 4.564145 3.759597 2.154682 5.490632 3.412164 1.081105 2.159435 3.860734 5.805019 3.415164 4.028805 4.740327 5.585782 6.382024 4.301662 0.000000 9.270628 8.330022 4.324323 4.213225 5.978024 4.860307 3.503861 4.017717 4.480091 5.020218 5.892589 2.095869 6.249094 6.825853 7.929726 7.457482 1.084320 8.238571 5.461918 4.422965 4.645206 2.433807 5.815432 6.875178 0.000000 7.479501 6.966165 3.814574 2.579764 5.172267 3.515375 2.823822 2.625457 3.974136 4.124415 4.339153 2.123141 4.798872 5.143634 6.188513 5.919976 1.084277 6.555259 4.739236 3.869557 4.557112 3.086842 4.598475 5.226425 1.847466 0.000000 2.864590 2.862391 7.416055 6.129648 6.123354 5.292162 7.552884 6.184930 8.424455 6.185727 3.863760 8.431109 3.413312 3.413510 2.158283 2.158250 8.324989 1.081172 8.046547 8.707226 9.370092 9.386716 4.309543 4.309392 9.215179 7.517882 0.000000 C12H9Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.33,2.7754,.0686;3.4552,-2.6235,-.4415;-2.9175,-.6539,1.2076;-1.6009,1.3722,-1.3594;-1.0652,-1.5101,2.1591;-.9478,-.0709,.3326;-3.2388,.2484,.0801;-1.859,.6185,-.4482;-3.9568,1.4684,.6421;-1.593,-.822,1.3209;.4709,-.0252,.1723;-4.083,-.5341,-.8926;1.167,-1.2133,-.0322;1.1135,1.2086,.2115;2.4908,1.2306,.0307;2.5449,-1.1399,-.1908;-3.7607,-.8323,-2.1469;3.2309,.0702,-.1689;-3.3407,1.9557,1.4005;-4.1549,2.1713,-.1688;-4.9038,1.1573,1.086;-5.0335,-.8479,-.47;.6451,-2.1595,-.0679;.5533,2.1179,.3799;-4.4484,-1.3952,-2.7682;-2.8261,-.5267,-2.6037;4.303,.1069,-.3031; 0.5184923 0.2060788 0.1725218 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= 466 RedAO= T EigKep= 1.34D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.23D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.82619697768 -1663.82619698 1 1.658673583007e+03 -6.943165803169e+03 2.109452733580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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. PT172.500S 2023-01-13T06:29:38.000 -101.56842 -101.56839 -19.19744 -19.14402 -19.13989 -14.40348 -10.36287 -10.32146 -10.27686 -10.26043 -10.26041 -10.25389 -10.20821 -10.20661 -10.20659 -10.19285 -10.17930 -10.17550 -9.48299 -9.48295 -7.24762 -7.24759 -7.23785 -7.23781 -7.23742 -7.23739 -1.15819 -1.09131 -1.06485 -0.99151 -0.92254 -0.88782 -0.84645 -0.83611 -0.78009 -0.76008 -0.75780 -0.69843 -0.68238 -0.65459 -0.62235 -0.60718 -0.59298 -0.55386 -0.53374 -0.52468 -0.50943 -0.49655 -0.48705 -0.47304 -0.46705 -0.46272 -0.45562 -0.44062 -0.42956 -0.42935 -0.42186 -0.40868 -0.40376 -0.39972 -0.39720 -0.37779 -0.37460 -0.35062 -0.33834 -0.33498 -0.33138 -0.32915 -0.31766 -0.30503 -0.28562 -0.27357 -0.26634 -0.05336 -0.04211 -0.04083 -0.02185 -0.01365 0.00148 0.01257 0.01531 0.02177 0.02586 0.02856 0.03191 0.04044 0.04682 0.04906 0.05300 0.05887 0.06418 0.06760 0.07001 0.07383 0.07981 0.08612 0.08947 0.09281 0.09593 0.10075 0.10288 0.10616 0.10957 0.11414 0.11773 0.12169 0.12625 0.12684 0.12981 0.13165 0.13413 0.14240 0.14825 0.15244 0.15645 0.16128 0.16869 0.17187 0.17436 0.17878 0.18297 0.18408 0.18847 0.19141 0.19279 0.20023 0.20303 0.20701 0.21172 0.21441 0.21525 0.21938 0.22126 0.22881 0.23176 0.23496 0.24081 0.24232 0.24795 0.25029 0.25288 0.25644 0.25892 0.26590 0.26711 0.27150 0.28078 0.28864 0.28891 0.29027 0.29573 0.29945 0.30543 0.31151 0.31290 0.31575 0.32301 0.32865 0.33019 0.34004 0.34222 0.34772 0.35406 0.35938 0.37119 0.37726 0.38072 0.39428 0.39543 0.41339 0.42040 0.42444 0.43332 0.43485 0.44904 0.45315 0.46086 0.46459 0.46551 0.46794 0.48316 0.49270 0.50215 0.51456 0.52133 0.52757 0.53536 0.54213 0.54904 0.55241 0.55494 0.57302 0.58756 0.58931 0.59849 0.60313 0.61645 0.62537 0.62662 0.63490 0.63615 0.64861 0.65364 0.66039 0.66384 0.67831 0.68141 0.68682 0.69245 0.69980 0.70283 0.71540 0.71870 0.72858 0.73344 0.73894 0.75308 0.76569 0.77363 0.79205 0.80282 0.81023 0.81721 0.83574 0.84481 0.84696 0.84959 0.85355 0.85428 0.86157 0.86420 0.86710 0.87912 0.88712 0.89854 0.91047 0.93087 0.93648 0.94707 0.95072 0.95794 0.96387 0.96809 0.97578 1.00568 1.01995 1.02174 1.02980 1.05392 1.06273 1.08587 1.09160 1.10029 1.11075 1.11784 1.13281 1.13547 1.14512 1.16445 1.17567 1.19153 1.20079 1.20771 1.21207 1.21894 1.22980 1.24202 1.24645 1.26874 1.27664 1.29253 1.29461 1.31179 1.34021 1.36741 1.37242 1.39946 1.41071 1.42413 1.44223 1.46496 1.47678 1.48697 1.48880 1.52203 1.53278 1.53682 1.55369 1.56069 1.56601 1.56975 1.58353 1.60048 1.60691 1.61666 1.62706 1.63979 1.65497 1.67826 1.68104 1.69334 1.71170 1.71557 1.74134 1.75377 1.76600 1.77433 1.79100 1.80515 1.81911 1.83026 1.83849 1.85404 1.89020 1.89337 1.90333 1.91901 1.93500 1.94797 1.96147 1.97596 1.97889 1.98925 2.00338 2.02153 2.02937 2.04349 2.05594 2.08637 2.10789 2.11251 2.13915 2.14514 2.17321 2.18210 2.21089 2.21883 2.25055 2.25989 2.27351 2.28615 2.29873 2.30969 2.32875 2.33994 2.38443 2.40857 2.44313 2.44764 2.47833 2.50197 2.50995 2.52333 2.54209 2.54919 2.55979 2.56988 2.59037 2.61423 2.63243 2.63630 2.65419 2.66203 2.67160 2.68259 2.71146 2.72421 2.73227 2.75244 2.75525 2.76727 2.77774 2.78433 2.79592 2.80592 2.83202 2.83688 2.84635 2.85188 2.86543 2.88325 2.90079 2.91525 2.92774 2.94168 2.94860 2.95810 3.00652 3.04509 3.07708 3.08517 3.09657 3.12538 3.15342 3.16555 3.16865 3.22065 3.22277 3.27364 3.33615 3.34411 3.35548 3.37410 3.43316 3.48023 3.49298 3.51764 3.53284 3.57052 3.60727 3.61328 3.71663 3.76488 3.78987 3.81409 3.82113 3.83179 3.89704 3.96845 3.98944 4.00334 4.08386 4.10283 4.11200 4.13223 4.22191 4.33733 4.82072 4.83581 4.99455 5.05948 5.07499 5.11136 5.17739 5.26486 5.36706 5.68762 5.78261 5.90063 9.76024 9.78676 23.51888 23.72250 23.77967 23.84070 23.86251 23.88792 23.93180 23.96168 24.04815 24.05233 24.14195 24.26796 25.81793 25.82508 26.08521 26.17583 26.59652 26.60220 35.54158 49.90320 49.99378 50.06055 215.74952 215.78104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.388047 0.369846 -0.046100 -0.367964 -0.419618 0.398647 0.645139 -0.429351 -0.380335 0.360820 -1.685351 -0.432967 -0.236405 -0.309849 0.933803 0.784587 -0.229827 -1.079772 0.191181 0.196628 0.193612 0.188085 0.200683 0.197926 0.178065 0.176049 0.214421 -0.00000 -3.4506 1.4332 -1.7782 4.1380 -99.9920 -124.8908 -129.5346 -2.4789 2.8598 14.4200 18.1471 -6.7517 -11.3954 -2.4789 2.8598 14.4200 -83.5944 4.9311 -20.4953 -12.4284 6.2017 -11.0941 1.9852 7.2803 -1.3614 -27.7106 -5098.8911 -1808.9230 -786.0900 10.6385 1.4914 -18.5816 26.2136 32.4180 59.2486 -1269.1284 -1069.7486 -465.9627 68.8128 0.3037 9.0060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-13T00:00:00.000 0 Wavefunction vinclozolin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.826197 RMSD=5.239e-09 Dipole=-1.3501501,0.3237752,0.8501015 Quadrupole=13.4164487,0.3957881,-13.8122368,-0.7395722,-2.9969094,-8.2074918 PG=C01[X(C12H9Cl2N1O3)] 0 3.3823387085 -1.1145131105 2.3815291395 0 3.2343242411 1.6658462447 -2.2738278113 0 -2.9833089713 -0.9746147578 -1.0168084573 0 -1.6516070764 0.5366204519 1.8765004796 0 -1.1453562632 -1.3764095801 -2.253677558 0 -1.0160287214 -0.3397616555 -0.1728647613 0 -3.2959263856 -0.3596865324 0.2919683481 0 -1.9170574046 0.0250834705 0.8121407115 0 -3.9372440394 -1.4243407856 1.1721850176 0 -1.6653799944 -0.9407059313 -1.2565476383 0 0.3976104173 -0.1460537032 -0.1049101265 0 -4.2061168073 0.8124163807 0.0295677149 0 1.0296783588 0.5814182811 -1.1094727641 0 1.0991175482 -0.6791722366 0.9723527614 0 2.4697131228 -0.4587636304 1.0290138135 0 2.4039404862 0.7597555016 -1.016006342 0 -3.9373722504 2.0873804167 0.2905752064 0 3.1470895176 0.2544681239 0.0459254111 0 -3.2754937245 -2.2876094661 1.267225776 0 -4.1265930504 -1.0036616824 2.1611658622 0 -4.883797255 -1.7374430067 0.7287174933 0 -5.1569895843 0.5196417791 -0.40710356 0 0.4624079681 0.9938599449 -1.9323069883 0 0.5883904168 -1.2478631108 1.7369029864 0 -4.6699402888 2.8559095134 0.0704473662 0 -3.003822787 2.4138128815 0.7350791822 0 4.2151291906 0.4117590119 0.1049467308 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3823,-1.1145,2.3815;3.2343,1.6658,-2.2738;-2.9833,-.9746,-1.0168;-1.6516,.5366,1.8765;-1.1454,-1.3764,-2.2537;-1.016,-.3398,-.1729;-3.2959,-.3597,.292;-1.9171,.0251,.8121;-3.9372,-1.4243,1.1722;-1.6654,-.9407,-1.2565;.3976,-.1461,-.1049;-4.2061,.8124,.0296;1.0297,.5814,-1.1095;1.0991,-.6792,.9724;2.4697,-.4588,1.029;2.4039,.7598,-1.016;-3.9374,2.0874,.2906;3.1471,.2545,.0459;-3.2755,-2.2876,1.2672;-4.1266,-1.0037,2.1612;-4.8838,-1.7374,.7287;-5.157,.5196,-.4071;.4624,.9939,-1.9323;.5884,-1.2479,1.7369;-4.6699,2.8559,.0704;-3.0038,2.4138,.7351;4.2151,.4118,.1049; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/water/CONF4/ #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 vinclozolin 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 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 484 A 466 A 466 754 484 73 73 1511.2302158651 27 27 27 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 -0.0300214870 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.424450 0.000000 7.217322 6.871033 0.000000 5.321833 6.509432 3.525408 0.000000 6.484886 5.332666 2.251523 4.579776 0.000000 5.144979 5.148010 2.232817 2.317737 2.328336 0.000000 7.038128 7.302757 1.479447 2.453140 3.484105 2.326886 0.000000 5.643160 6.225113 2.341227 1.210370 3.458171 1.383908 1.523124 0.000000 7.425281 8.535552 2.429802 3.092825 4.419668 3.393961 1.523010 2.512293 0.000000 6.224570 5.642347 1.339986 3.463910 1.206039 1.398985 2.322535 2.296859 3.360656 0.000000 4.003610 4.004264 3.598429 2.931096 2.917486 1.428466 3.720936 2.495588 4.696377 2.492724 0.000000 8.174927 7.835441 2.404920 3.164292 4.401411 3.397816 1.507026 2.544034 2.526054 3.344080 4.704365 0.000000 4.538534 2.718855 4.305101 4.013394 3.142144 2.431198 4.643336 3.561651 5.822315 3.098682 1.392075 5.363238 0.000000 2.718161 4.538271 4.550852 3.140401 3.991375 2.429108 4.458857 3.101444 5.095110 3.560736 1.391698 5.590992 2.434730 0.000000 1.758463 4.000920 5.846960 4.323691 4.968588 3.689047 5.813403 4.418699 6.480890 4.749216 2.382683 6.868879 2.780073 1.389361 0.000000 4.001674 1.758594 5.659549 4.986367 4.323487 3.689988 5.954194 4.748988 7.054720 4.416877 2.382425 6.692448 1.388934 2.779685 2.381433 0.000000 8.258473 7.628046 3.463424 3.185081 5.125077 3.826231 2.529741 2.933730 3.620694 4.089602 4.892516 1.328865 5.375839 5.786611 6.933894 6.609235 0.000000 2.717443 2.716773 6.342069 5.143744 5.135468 4.211001 6.476896 5.126918 7.367133 5.126865 2.782590 7.374362 2.434188 2.433956 1.390684 1.391145 7.321818 0.000000 6.851610 8.399202 2.650687 3.314287 4.214799 3.312575 2.160655 2.720478 1.091870 3.282689 4.467741 3.465259 5.693375 4.670251 6.033972 6.837803 4.531276 7.014507 0.000000 7.512982 8.998808 3.377494 2.929003 5.340183 3.945133 2.144437 2.785720 1.091287 4.212161 5.132154 2.801459 6.308462 5.369043 6.714904 7.473415 3.617935 7.678775 1.781017 0.000000 8.452741 9.300621 2.690841 4.115316 4.795932 4.210225 2.147160 3.451812 1.091173 3.864489 5.578595 2.729440 6.612507 6.080671 7.469894 7.898809 3.964463 8.302353 1.783063 1.778680 0.000000 9.130557 8.672519 2.707292 4.183640 4.806043 4.235682 2.173816 3.496899 2.785857 3.878854 5.602504 1.086535 6.226717 6.517586 7.822168 7.589208 2.105238 8.320654 3.771480 3.158825 2.541487 0.000000 5.619645 2.872581 4.072591 4.380085 2.882076 2.657058 4.572151 3.759305 5.902754 2.954095 2.154758 5.067248 1.081185 3.411962 3.861193 2.159620 5.049263 3.415790 5.914132 6.465721 6.566809 5.841982 0.000000 2.870448 5.619309 4.518255 2.867308 4.352831 2.654434 4.238468 2.958521 4.564145 3.759597 2.154682 5.490632 3.412164 1.081105 2.159435 3.860734 5.805019 3.415164 4.028805 4.740327 5.585782 6.382024 4.301662 0.000000 9.270628 8.330022 4.324323 4.213225 5.978024 4.860307 3.503861 4.017717 4.480091 5.020218 5.892589 2.095869 6.249094 6.825853 7.929726 7.457482 1.084320 8.238571 5.461918 4.422965 4.645206 2.433807 5.815432 6.875178 0.000000 7.479501 6.966165 3.814574 2.579764 5.172267 3.515375 2.823822 2.625457 3.974136 4.124415 4.339153 2.123141 4.798872 5.143634 6.188513 5.919976 1.084277 6.555259 4.739236 3.869557 4.557112 3.086842 4.598475 5.226425 1.847466 0.000000 2.864590 2.862391 7.416055 6.129648 6.123354 5.292162 7.552884 6.184930 8.424455 6.185727 3.863760 8.431109 3.413312 3.413510 2.158283 2.158250 8.324989 1.081172 8.046547 8.707226 9.370092 9.386716 4.309543 4.309392 9.215179 7.517882 0.000000 C12H9Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.33,2.7754,.0686;3.4552,-2.6235,-.4415;-2.9175,-.6539,1.2076;-1.6009,1.3722,-1.3594;-1.0652,-1.5101,2.1591;-.9478,-.0709,.3326;-3.2388,.2484,.0801;-1.859,.6185,-.4482;-3.9568,1.4684,.6421;-1.593,-.822,1.3209;.4709,-.0252,.1723;-4.083,-.5341,-.8926;1.167,-1.2133,-.0322;1.1135,1.2086,.2115;2.4908,1.2306,.0307;2.5449,-1.1399,-.1908;-3.7607,-.8323,-2.1469;3.2309,.0702,-.1689;-3.3407,1.9557,1.4005;-4.1549,2.1713,-.1688;-4.9038,1.1573,1.086;-5.0335,-.8479,-.47;.6451,-2.1595,-.0679;.5533,2.1179,.3799;-4.4484,-1.3952,-2.7682;-2.8261,-.5267,-2.6037;4.303,.1069,-.3031; 0.5184923 0.2060788 0.1725218 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= 466 RedAO= T EigKep= 1.34D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.23D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.82619697768 -1663.82619698 1 1.658673583007e+03 -6.943165803169e+03 2.109452733580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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 4.9073 252.65 0.0131 0.000 72 75 -0.37685 73 74 0.57753 73 76 0.12152 -1663.64585805 2 Singlet-A 5.2354 236.82 0.0094 0.000 70 74 0.30959 70 76 -0.28337 71 74 0.34327 71 76 -0.27559 72 74 0.15702 72 75 -0.10377 73 76 0.23905 3 Singlet-A 5.4073 229.29 0.0510 0.000 72 74 0.58151 72 76 -0.13719 73 75 0.21272 73 76 -0.27129 4 Singlet-A 5.4279 228.42 0.0063 0.000 70 74 -0.10845 71 74 -0.23650 71 76 0.16502 72 74 0.18192 72 75 -0.10941 73 74 -0.22127 73 75 0.18411 73 76 0.51447 5 Singlet-A 5.6182 220.68 0.0410 0.000 71 74 0.18064 72 76 0.55091 73 75 0.36992 6 Singlet-A 5.7202 216.75 0.0015 0.000 70 74 -0.38798 70 76 0.33072 71 74 0.40797 71 76 -0.14082 72 76 -0.16329 7 Singlet-A 5.8285 212.72 0.0162 0.000 73 77 -0.10356 73 78 0.67825 8 Singlet-A 5.8898 210.51 0.0481 0.000 70 74 0.21171 71 74 0.32221 71 76 0.55250 9 Singlet-A 5.9223 209.35 0.5742 0.000 64 74 0.10153 69 74 0.13155 71 76 0.10282 72 74 -0.26320 72 76 -0.33024 73 75 0.48627 73 78 -0.13012 10 Singlet-A 6.0151 206.12 0.4367 0.000 71 75 -0.11288 72 75 0.52220 72 78 0.13411 73 74 0.28823 73 76 0.24365 73 77 0.10701 PT8135.700S 2023-01-13T06:46:38.000 -101.56842 -101.56839 -19.19744 -19.14402 -19.13989 -14.40348 -10.36287 -10.32146 -10.27686 -10.26043 -10.26041 -10.25389 -10.20821 -10.20661 -10.20659 -10.19285 -10.17930 -10.17550 -9.48299 -9.48295 -7.24762 -7.24759 -7.23785 -7.23781 -7.23742 -7.23739 -1.15819 -1.09131 -1.06485 -0.99151 -0.92254 -0.88782 -0.84645 -0.83611 -0.78009 -0.76008 -0.75780 -0.69843 -0.68238 -0.65459 -0.62235 -0.60718 -0.59298 -0.55386 -0.53374 -0.52468 -0.50943 -0.49655 -0.48705 -0.47304 -0.46705 -0.46272 -0.45562 -0.44062 -0.42956 -0.42935 -0.42186 -0.40868 -0.40376 -0.39972 -0.39720 -0.37779 -0.37460 -0.35062 -0.33834 -0.33498 -0.33138 -0.32915 -0.31766 -0.30503 -0.28562 -0.27357 -0.26634 -0.05336 -0.04211 -0.04083 -0.02185 -0.01365 0.00148 0.01257 0.01531 0.02177 0.02586 0.02856 0.03191 0.04044 0.04682 0.04906 0.05300 0.05887 0.06418 0.06760 0.07001 0.07383 0.07981 0.08612 0.08947 0.09281 0.09593 0.10075 0.10288 0.10616 0.10957 0.11414 0.11773 0.12169 0.12625 0.12684 0.12981 0.13165 0.13413 0.14240 0.14825 0.15244 0.15645 0.16128 0.16869 0.17187 0.17436 0.17878 0.18297 0.18408 0.18847 0.19141 0.19279 0.20023 0.20303 0.20701 0.21172 0.21441 0.21525 0.21938 0.22126 0.22881 0.23176 0.23496 0.24081 0.24232 0.24795 0.25029 0.25288 0.25644 0.25892 0.26590 0.26711 0.27150 0.28078 0.28864 0.28891 0.29027 0.29573 0.29945 0.30543 0.31151 0.31290 0.31575 0.32301 0.32865 0.33019 0.34004 0.34222 0.34772 0.35406 0.35938 0.37119 0.37726 0.38072 0.39428 0.39543 0.41339 0.42040 0.42444 0.43332 0.43485 0.44904 0.45315 0.46086 0.46459 0.46551 0.46794 0.48316 0.49270 0.50215 0.51456 0.52133 0.52757 0.53536 0.54213 0.54904 0.55241 0.55494 0.57302 0.58756 0.58931 0.59849 0.60313 0.61645 0.62537 0.62662 0.63490 0.63615 0.64861 0.65364 0.66039 0.66384 0.67831 0.68141 0.68682 0.69245 0.69980 0.70283 0.71540 0.71870 0.72858 0.73344 0.73894 0.75308 0.76569 0.77363 0.79205 0.80282 0.81023 0.81721 0.83574 0.84481 0.84696 0.84959 0.85355 0.85428 0.86157 0.86420 0.86710 0.87912 0.88712 0.89854 0.91047 0.93087 0.93648 0.94707 0.95072 0.95794 0.96387 0.96809 0.97578 1.00568 1.01995 1.02174 1.02980 1.05392 1.06273 1.08587 1.09160 1.10029 1.11075 1.11784 1.13281 1.13547 1.14512 1.16445 1.17567 1.19153 1.20079 1.20771 1.21207 1.21894 1.22980 1.24202 1.24645 1.26874 1.27664 1.29253 1.29461 1.31179 1.34021 1.36741 1.37242 1.39946 1.41071 1.42413 1.44223 1.46496 1.47678 1.48697 1.48880 1.52203 1.53278 1.53682 1.55369 1.56069 1.56601 1.56975 1.58353 1.60048 1.60691 1.61666 1.62706 1.63979 1.65497 1.67826 1.68104 1.69334 1.71170 1.71557 1.74134 1.75377 1.76600 1.77433 1.79100 1.80515 1.81911 1.83026 1.83849 1.85404 1.89020 1.89337 1.90333 1.91901 1.93500 1.94797 1.96147 1.97596 1.97889 1.98925 2.00338 2.02153 2.02937 2.04349 2.05594 2.08637 2.10789 2.11251 2.13915 2.14514 2.17321 2.18210 2.21089 2.21883 2.25055 2.25989 2.27351 2.28615 2.29873 2.30969 2.32875 2.33994 2.38443 2.40857 2.44313 2.44764 2.47833 2.50197 2.50995 2.52333 2.54209 2.54919 2.55979 2.56988 2.59037 2.61423 2.63243 2.63630 2.65419 2.66203 2.67160 2.68259 2.71146 2.72421 2.73227 2.75244 2.75525 2.76727 2.77774 2.78433 2.79592 2.80592 2.83202 2.83688 2.84635 2.85188 2.86543 2.88325 2.90079 2.91525 2.92774 2.94168 2.94860 2.95810 3.00652 3.04509 3.07708 3.08517 3.09657 3.12538 3.15342 3.16555 3.16865 3.22065 3.22277 3.27364 3.33615 3.34411 3.35548 3.37410 3.43316 3.48023 3.49298 3.51764 3.53284 3.57052 3.60727 3.61328 3.71663 3.76488 3.78987 3.81409 3.82113 3.83179 3.89704 3.96845 3.98944 4.00334 4.08386 4.10283 4.11200 4.13223 4.22191 4.33733 4.82072 4.83581 4.99455 5.05948 5.07499 5.11136 5.17739 5.26486 5.36706 5.68762 5.78261 5.90063 9.76024 9.78676 23.51888 23.72250 23.77967 23.84070 23.86251 23.88792 23.93180 23.96168 24.04815 24.05233 24.14195 24.26796 25.81793 25.82508 26.08521 26.17583 26.59652 26.60220 35.54158 49.90320 49.99378 50.06055 215.74952 215.78104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.388047 0.369846 -0.046100 -0.367964 -0.419618 0.398647 0.645139 -0.429351 -0.380335 0.360820 -1.685351 -0.432967 -0.236405 -0.309849 0.933803 0.784587 -0.229827 -1.079772 0.191181 0.196628 0.193612 0.188085 0.200683 0.197926 0.178065 0.176049 0.214421 -0.00000 -3.4506 1.4332 -1.7782 4.1380 -99.9920 -124.8908 -129.5346 -2.4789 2.8598 14.4200 18.1471 -6.7517 -11.3954 -2.4789 2.8598 14.4200 -83.5944 4.9311 -20.4953 -12.4284 6.2017 -11.0941 1.9852 7.2803 -1.3614 -27.7106 -5098.8911 -1808.9230 -786.0900 10.6385 1.4914 -18.5816 26.2136 32.4180 59.2486 -1269.1284 -1069.7486 -465.9627 68.8128 0.3037 9.0060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-13T00:00:00.000 0 Electronic spectrum vinclozolin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.826197 RMSD=4.217e-09 PG=C01 [X(C12H9Cl2N1O3)] 0 3.3823387085 -1.1145131105 2.3815291395 0 3.2343242411 1.6658462447 -2.2738278113 0 -2.9833089713 -0.9746147578 -1.0168084573 0 -1.6516070764 0.5366204519 1.8765004796 0 -1.1453562632 -1.3764095801 -2.253677558 0 -1.0160287214 -0.3397616555 -0.1728647613 0 -3.2959263856 -0.3596865324 0.2919683481 0 -1.9170574046 0.0250834705 0.8121407115 0 -3.9372440394 -1.4243407856 1.1721850176 0 -1.6653799944 -0.9407059313 -1.2565476383 0 0.3976104173 -0.1460537032 -0.1049101265 0 -4.2061168073 0.8124163807 0.0295677149 0 1.0296783588 0.5814182811 -1.1094727641 0 1.0991175482 -0.6791722366 0.9723527614 0 2.4697131228 -0.4587636304 1.0290138135 0 2.4039404862 0.7597555016 -1.016006342 0 -3.9373722504 2.0873804167 0.2905752064 0 3.1470895176 0.2544681239 0.0459254111 0 -3.2754937245 -2.2876094661 1.267225776 0 -4.1265930504 -1.0036616824 2.1611658622 0 -4.883797255 -1.7374430067 0.7287174933 0 -5.1569895843 0.5196417791 -0.40710356 0 0.4624079681 0.9938599449 -1.9323069883 0 0.5883904168 -1.2478631108 1.7369029864 0 -4.6699402888 2.8559095134 0.0704473662 0 -3.003822787 2.4138128815 0.7350791822 0 4.2151291906 0.4117590119 0.1049467308 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3823,-1.1145,2.3815;3.2343,1.6658,-2.2738;-2.9833,-.9746,-1.0168;-1.6516,.5366,1.8765;-1.1454,-1.3764,-2.2537;-1.016,-.3398,-.1729;-3.2959,-.3597,.292;-1.9171,.0251,.8121;-3.9372,-1.4243,1.1722;-1.6654,-.9407,-1.2565;.3976,-.1461,-.1049;-4.2061,.8124,.0296;1.0297,.5814,-1.1095;1.0991,-.6792,.9724;2.4697,-.4588,1.029;2.4039,.7598,-1.016;-3.9374,2.0874,.2906;3.1471,.2545,.0459;-3.2755,-2.2876,1.2672;-4.1266,-1.0037,2.1612;-4.8838,-1.7374,.7287;-5.157,.5196,-.4071;.4624,.9939,-1.9323;.5884,-1.2479,1.7369;-4.6699,2.8559,.0704;-3.0038,2.4138,.7351;4.2151,.4118,.1049; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/water/CONF4/ #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 vinclozolin 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 24 25 26 27 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 907 A 799 A 799 1177 907 73 73 1511.2302158651 27 27 27 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 -0.0300214870 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.424450 0.000000 7.217322 6.871033 0.000000 5.321833 6.509432 3.525408 0.000000 6.484886 5.332666 2.251523 4.579776 0.000000 5.144979 5.148010 2.232817 2.317737 2.328336 0.000000 7.038128 7.302757 1.479447 2.453140 3.484105 2.326886 0.000000 5.643160 6.225113 2.341227 1.210370 3.458171 1.383908 1.523124 0.000000 7.425281 8.535552 2.429802 3.092825 4.419668 3.393961 1.523010 2.512293 0.000000 6.224570 5.642347 1.339986 3.463910 1.206039 1.398985 2.322535 2.296859 3.360656 0.000000 4.003610 4.004264 3.598429 2.931096 2.917486 1.428466 3.720936 2.495588 4.696377 2.492724 0.000000 8.174927 7.835441 2.404920 3.164292 4.401411 3.397816 1.507026 2.544034 2.526054 3.344080 4.704365 0.000000 4.538534 2.718855 4.305101 4.013394 3.142144 2.431198 4.643336 3.561651 5.822315 3.098682 1.392075 5.363238 0.000000 2.718161 4.538271 4.550852 3.140401 3.991375 2.429108 4.458857 3.101444 5.095110 3.560736 1.391698 5.590992 2.434730 0.000000 1.758463 4.000920 5.846960 4.323691 4.968588 3.689047 5.813403 4.418699 6.480890 4.749216 2.382683 6.868879 2.780073 1.389361 0.000000 4.001674 1.758594 5.659549 4.986367 4.323487 3.689988 5.954194 4.748988 7.054720 4.416877 2.382425 6.692448 1.388934 2.779685 2.381433 0.000000 8.258473 7.628046 3.463424 3.185081 5.125077 3.826231 2.529741 2.933730 3.620694 4.089602 4.892516 1.328865 5.375839 5.786611 6.933894 6.609235 0.000000 2.717443 2.716773 6.342069 5.143744 5.135468 4.211001 6.476896 5.126918 7.367133 5.126865 2.782590 7.374362 2.434188 2.433956 1.390684 1.391145 7.321818 0.000000 6.851610 8.399202 2.650687 3.314287 4.214799 3.312575 2.160655 2.720478 1.091870 3.282689 4.467741 3.465259 5.693375 4.670251 6.033972 6.837803 4.531276 7.014507 0.000000 7.512982 8.998808 3.377494 2.929003 5.340183 3.945133 2.144437 2.785720 1.091287 4.212161 5.132154 2.801459 6.308462 5.369043 6.714904 7.473415 3.617935 7.678775 1.781017 0.000000 8.452741 9.300621 2.690841 4.115316 4.795932 4.210225 2.147160 3.451812 1.091173 3.864489 5.578595 2.729440 6.612507 6.080671 7.469894 7.898809 3.964463 8.302353 1.783063 1.778680 0.000000 9.130557 8.672519 2.707292 4.183640 4.806043 4.235682 2.173816 3.496899 2.785857 3.878854 5.602504 1.086535 6.226717 6.517586 7.822168 7.589208 2.105238 8.320654 3.771480 3.158825 2.541487 0.000000 5.619645 2.872581 4.072591 4.380085 2.882076 2.657058 4.572151 3.759305 5.902754 2.954095 2.154758 5.067248 1.081185 3.411962 3.861193 2.159620 5.049263 3.415790 5.914132 6.465721 6.566809 5.841982 0.000000 2.870448 5.619309 4.518255 2.867308 4.352831 2.654434 4.238468 2.958521 4.564145 3.759597 2.154682 5.490632 3.412164 1.081105 2.159435 3.860734 5.805019 3.415164 4.028805 4.740327 5.585782 6.382024 4.301662 0.000000 9.270628 8.330022 4.324323 4.213225 5.978024 4.860307 3.503861 4.017717 4.480091 5.020218 5.892589 2.095869 6.249094 6.825853 7.929726 7.457482 1.084320 8.238571 5.461918 4.422965 4.645206 2.433807 5.815432 6.875178 0.000000 7.479501 6.966165 3.814574 2.579764 5.172267 3.515375 2.823822 2.625457 3.974136 4.124415 4.339153 2.123141 4.798872 5.143634 6.188513 5.919976 1.084277 6.555259 4.739236 3.869557 4.557112 3.086842 4.598475 5.226425 1.847466 0.000000 2.864590 2.862391 7.416055 6.129648 6.123354 5.292162 7.552884 6.184930 8.424455 6.185727 3.863760 8.431109 3.413312 3.413510 2.158283 2.158250 8.324989 1.081172 8.046547 8.707226 9.370092 9.386716 4.309543 4.309392 9.215179 7.517882 0.000000 C12H9Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.33,2.7754,.0686;3.4552,-2.6235,-.4415;-2.9175,-.6539,1.2076;-1.6009,1.3722,-1.3594;-1.0652,-1.5101,2.1591;-.9478,-.0709,.3326;-3.2388,.2484,.0801;-1.859,.6185,-.4482;-3.9568,1.4684,.6421;-1.593,-.822,1.3209;.4709,-.0252,.1723;-4.083,-.5341,-.8926;1.167,-1.2133,-.0322;1.1135,1.2086,.2115;2.4908,1.2306,.0307;2.5449,-1.1399,-.1908;-3.7607,-.8323,-2.1469;3.2309,.0702,-.1689;-3.3407,1.9557,1.4005;-4.1549,2.1713,-.1688;-4.9038,1.1573,1.086;-5.0335,-.8479,-.47;.6451,-2.1595,-.0679;.5533,2.1179,.3799;-4.4484,-1.3952,-2.7682;-2.8261,-.5267,-2.6037;4.303,.1069,-.3031; 0.5184923 0.2060788 0.1725218 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= 799 RedAO= T EigKep= 1.16D-06 NBF= 799 NBsUse= 797 1.00D-06 EigRej= 8.31D-07 NBFU= 797 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= 894 893 893 893 894 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.82898745406 -1663.88852578153 -0.059538327468 -1663.88843783153 0.000087949999 -1663.88892121356 -0.000483382030 -1663.88897565908 -0.000054445523 -1663.88897870453 -0.000003045450 -1663.88897956261 -0.000000858080 -1663.88897958339 -0.000000020777 -1663.88897959114 -0.000000007750 -1663.88897959165 -0.000000000513 -1663.88897959160 0.000000000055 -1663.88897959145 0.000000000142 -1663.88897959164 -0.000000000184 -1663.88897959 13 1.658398054982e+03 -6.943333459378e+03 2.109833135200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322960160 LenY= 11322136604 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. PT7926.800S 2023-01-13T07:03:12.000 -101.56627 -101.56624 -19.19628 -19.14191 -19.13784 -14.40100 -10.35864 -10.31766 -10.27454 -10.25817 -10.25815 -10.25141 -10.20591 -10.20449 -10.20445 -10.19137 -10.17796 -10.17386 -9.48098 -9.48096 -7.24488 -7.24485 -7.23624 -7.23621 -7.23581 -7.23578 -1.15351 -1.08667 -1.06040 -0.98799 -0.91915 -0.88440 -0.84359 -0.83376 -0.77739 -0.75828 -0.75556 -0.69583 -0.67944 -0.65204 -0.62012 -0.60466 -0.59105 -0.55150 -0.53178 -0.52264 -0.50728 -0.49445 -0.48504 -0.47120 -0.46484 -0.46127 -0.45329 -0.43934 -0.42852 -0.42777 -0.42051 -0.40657 -0.40280 -0.39823 -0.39559 -0.37725 -0.37367 -0.34964 -0.33721 -0.33373 -0.33042 -0.32821 -0.31664 -0.30367 -0.28513 -0.27258 -0.26543 -0.05309 -0.04306 -0.03924 -0.02163 -0.01573 0.00121 0.01159 0.01403 0.02066 0.02465 0.02835 0.03059 0.03829 0.04547 0.04758 0.05131 0.05711 0.06240 0.06627 0.06831 0.07215 0.07800 0.08395 0.08702 0.09133 0.09464 0.09912 0.10061 0.10328 0.10708 0.11113 0.11467 0.11939 0.12275 0.12487 0.12621 0.12909 0.13098 0.13945 0.14404 0.14667 0.15354 0.15802 0.16388 0.16780 0.16955 0.17441 0.17577 0.17896 0.18194 0.18724 0.18929 0.19587 0.19933 0.20007 0.20380 0.20569 0.20963 0.21246 0.21353 0.21738 0.22345 0.22626 0.22874 0.23497 0.23962 0.24230 0.24379 0.24856 0.25049 0.25489 0.25615 0.26631 0.26867 0.27153 0.27405 0.27745 0.28030 0.28388 0.28870 0.29184 0.29413 0.30078 0.30386 0.30845 0.31317 0.31762 0.32152 0.32198 0.32593 0.33240 0.33853 0.34073 0.34497 0.34902 0.35362 0.35604 0.36138 0.36474 0.36957 0.37425 0.38264 0.38617 0.38883 0.39146 0.40286 0.40979 0.41190 0.41676 0.41837 0.42188 0.42748 0.42951 0.43335 0.43838 0.44022 0.44638 0.45315 0.45490 0.45843 0.46846 0.47091 0.47328 0.47937 0.48092 0.49000 0.49764 0.49929 0.50826 0.51453 0.52001 0.52521 0.53373 0.53915 0.54277 0.54722 0.55006 0.55656 0.56051 0.56678 0.57231 0.57417 0.57814 0.58193 0.58863 0.59368 0.59488 0.59886 0.60190 0.60568 0.61389 0.61638 0.62560 0.62782 0.63378 0.63858 0.64717 0.64912 0.65564 0.65653 0.66356 0.67274 0.68254 0.68553 0.69324 0.70050 0.70376 0.71396 0.72678 0.72830 0.73810 0.74041 0.74836 0.74991 0.75259 0.75829 0.77123 0.77649 0.78248 0.78899 0.79324 0.80572 0.80968 0.81583 0.82285 0.82769 0.84037 0.84448 0.85419 0.86720 0.86957 0.88046 0.88562 0.89572 0.90170 0.90836 0.91773 0.92560 0.93043 0.93650 0.94999 0.95091 0.95532 0.96614 0.96700 0.97998 0.98262 1.00047 1.01153 1.01777 1.02727 1.03261 1.04421 1.05456 1.06072 1.06079 1.07372 1.07732 1.08341 1.08744 1.09835 1.10404 1.10503 1.10936 1.11175 1.11659 1.12195 1.12526 1.13100 1.13318 1.14355 1.14632 1.14955 1.15731 1.15960 1.17133 1.17724 1.18241 1.18520 1.18748 1.20305 1.21447 1.21713 1.22257 1.22486 1.22879 1.23312 1.24104 1.24981 1.25286 1.25377 1.25814 1.27224 1.27668 1.28141 1.28806 1.28938 1.29562 1.30051 1.30389 1.30996 1.31682 1.32451 1.32571 1.33322 1.34314 1.34446 1.35754 1.36218 1.36924 1.38046 1.38935 1.39801 1.40394 1.40888 1.41079 1.42312 1.42802 1.43253 1.44666 1.45910 1.46597 1.47614 1.48154 1.48831 1.50116 1.50261 1.50893 1.52063 1.52403 1.53265 1.53575 1.54217 1.55633 1.56250 1.57963 1.58339 1.60297 1.62016 1.62855 1.64147 1.64627 1.64900 1.66727 1.67335 1.68680 1.70130 1.71849 1.73023 1.73555 1.74161 1.75052 1.75497 1.76567 1.79037 1.79780 1.80605 1.81903 1.83131 1.83839 1.85277 1.85999 1.86709 1.87756 1.89249 1.90642 1.93120 1.93394 1.94519 1.95504 1.96934 1.99161 2.00118 2.01105 2.02932 2.03679 2.04772 2.05509 2.06418 2.08069 2.09077 2.09580 2.10320 2.11237 2.11381 2.12195 2.13789 2.15751 2.16398 2.17440 2.18331 2.18540 2.19354 2.19671 2.20503 2.21045 2.21980 2.22823 2.23251 2.25508 2.26394 2.27058 2.28178 2.29236 2.31007 2.32390 2.33977 2.34669 2.35609 2.36715 2.38318 2.40668 2.41180 2.41871 2.43250 2.44682 2.46216 2.46676 2.47347 2.48971 2.52224 2.52648 2.55323 2.56584 2.56856 2.58194 2.60826 2.62504 2.64284 2.69633 2.72584 2.74939 2.77536 2.78108 2.79234 2.79605 2.79858 2.81301 2.81793 2.82701 2.83290 2.83581 2.84197 2.85091 2.86116 2.87191 2.87915 2.88633 2.89743 2.90229 2.90754 2.91343 2.92875 2.93936 2.94495 2.95015 2.95667 2.96052 2.97268 2.97397 2.98025 2.98361 2.99473 3.01268 3.03401 3.04814 3.05999 3.07366 3.08452 3.10311 3.11616 3.11861 3.13250 3.14137 3.15305 3.17035 3.17742 3.19219 3.20390 3.21046 3.23255 3.23980 3.24484 3.26683 3.27889 3.28142 3.29493 3.30488 3.31897 3.32707 3.33503 3.34628 3.36503 3.36781 3.38311 3.39735 3.41110 3.42244 3.42487 3.43528 3.44960 3.45465 3.46620 3.49231 3.49611 3.51384 3.53185 3.55032 3.56066 3.57082 3.58149 3.58713 3.60245 3.60620 3.61909 3.62665 3.64153 3.65849 3.65974 3.66781 3.68615 3.69745 3.70663 3.72422 3.74228 3.74575 3.78138 3.79784 3.80683 3.83415 3.84007 3.84577 3.86898 3.87846 3.89504 3.93639 3.95559 3.96018 3.96693 3.99775 4.00691 4.03211 4.04687 4.08157 4.09963 4.11552 4.11738 4.12283 4.12898 4.17435 4.19833 4.21534 4.21999 4.23957 4.25096 4.26601 4.27095 4.28394 4.30092 4.30793 4.31498 4.33382 4.33435 4.33970 4.35704 4.36624 4.37720 4.38325 4.42528 4.43160 4.44877 4.46467 4.47060 4.49968 4.50746 4.51073 4.53703 4.54305 4.56529 4.57542 4.58484 4.60322 4.62862 4.64263 4.66754 4.67357 4.69109 4.71773 4.73061 4.73884 4.78462 4.80222 4.83396 4.86435 4.92032 4.96290 4.98350 5.02255 5.03591 5.05743 5.07713 5.10602 5.11500 5.12903 5.14875 5.15734 5.18773 5.20102 5.22884 5.23498 5.25363 5.26094 5.26617 5.26912 5.30668 5.38997 5.39702 5.40675 5.46636 5.47712 5.48672 5.50281 5.51574 5.53495 5.54425 5.55996 5.59954 5.61201 5.63177 5.65894 5.67257 5.70144 5.73423 5.75094 5.77232 5.78105 5.81076 5.81676 5.84014 5.91094 5.91532 5.96587 5.97137 6.03735 6.04959 6.10341 6.12581 6.21123 6.25944 6.32344 6.34177 6.36947 6.55300 6.61998 6.75601 6.85040 7.04338 7.09900 7.09924 7.10704 7.12881 7.13810 7.14723 7.17672 7.20065 7.22737 7.26382 7.26925 7.27901 7.28172 7.28906 7.29775 7.30528 7.32845 7.34116 7.36059 7.38804 7.41778 7.42129 7.42347 7.43573 7.44974 7.53278 7.53587 7.55267 7.60809 7.61965 7.64032 7.65906 7.70137 7.73103 7.77285 7.83445 7.83649 7.84083 7.87420 7.91019 7.91585 7.92291 7.94991 8.01542 8.02996 8.06388 8.14965 8.15832 8.23318 8.24857 8.25387 8.27217 8.31439 8.38707 8.39253 8.40847 8.57522 8.61967 8.64738 8.78534 9.33805 10.02113 10.02222 10.53496 10.63426 10.85965 11.38873 11.41359 14.37325 14.40580 14.41221 14.41701 14.45069 14.51005 14.58412 14.67508 14.68632 14.71883 14.83707 14.97284 15.06895 15.12660 15.21333 24.04122 24.17505 24.37423 24.53257 24.91865 24.97004 25.12936 25.18131 25.38106 25.38666 25.78268 25.78744 26.01219 26.06365 26.98622 27.20711 28.09896 28.21623 36.16096 50.27519 50.46181 50.50814 216.02049 216.03628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H -0.340270 -0.337738 -0.638840 -0.835816 -0.844442 -0.649963 0.500631 0.702153 -0.396740 1.337952 0.284895 -0.271142 -0.876759 -0.792396 1.774040 1.656978 -0.274424 -1.616150 0.188063 0.186734 0.173930 0.167568 0.178131 0.175636 0.181125 0.186734 0.180109 -0.00000 -3.5075 1.3863 -1.6885 4.1323 -99.7103 -124.6303 -128.8986 -2.3375 2.5725 14.2105 18.0361 -6.8839 -11.1522 -2.3375 2.5725 14.2105 -84.3265 4.7301 -19.8697 -12.6903 5.7286 -9.6638 2.1108 7.2160 -1.1874 -27.2591 -5090.9369 -1807.4692 -783.5883 11.5376 -2.8753 -18.1186 25.1644 30.4197 58.0673 -1268.6872 -1065.6021 -464.1280 66.3573 -0.0343 8.9933 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-13T00:00:00.000 0 Single Point vinclozolin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8889796 RMSD=2.038e-09 Dipole=-1.3723057,0.2987457,0.8189217 Quadrupole=13.3304756,0.4185539,-13.7490295,-0.5904514,-2.8157582,-7.9964649 PG=C01 [X(C12H9Cl2N1O3)] 0 3.3823387085 -1.1145131105 2.3815291395 0 3.2343242411 1.6658462447 -2.2738278113 0 -2.9833089713 -0.9746147578 -1.0168084573 0 -1.6516070764 0.5366204519 1.8765004796 0 -1.1453562632 -1.3764095801 -2.253677558 0 -1.0160287214 -0.3397616555 -0.1728647613 0 -3.2959263856 -0.3596865324 0.2919683481 0 -1.9170574046 0.0250834705 0.8121407115 0 -3.9372440394 -1.4243407856 1.1721850176 0 -1.6653799944 -0.9407059313 -1.2565476383 0 0.3976104173 -0.1460537032 -0.1049101265 0 -4.2061168073 0.8124163807 0.0295677149 0 1.0296783588 0.5814182811 -1.1094727641 0 1.0991175482 -0.6791722366 0.9723527614 0 2.4697131228 -0.4587636304 1.0290138135 0 2.4039404862 0.7597555016 -1.016006342 0 -3.9373722504 2.0873804167 0.2905752064 0 3.1470895176 0.2544681239 0.0459254111 0 -3.2754937245 -2.2876094661 1.267225776 0 -4.1265930504 -1.0036616824 2.1611658622 0 -4.883797255 -1.7374430067 0.7287174933 0 -5.1569895843 0.5196417791 -0.40710356 0 0.4624079681 0.9938599449 -1.9323069883 0 0.5883904168 -1.2478631108 1.7369029864 0 -4.6699402888 2.8559095134 0.0704473662 0 -3.003822787 2.4138128815 0.7350791822 0 4.2151291906 0.4117590119 0.1049467308