Gaussian 16 GINC-BELVIS19 APULGAR Optimization boscalid CONF8 water EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 88 88 594 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C18H12Cl2N2O)] C1[X(C18H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 331.1113999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7762,-1.6094,-.1745;2.6886,3.1663,-.0404;.531,.2463,1.7272;1.5265,.2098,-.3023;.4385,4.4271,-.2723;1.1841,-2.1965,-.0804;2.0468,-1.101,-.191;-.2848,-2.0383,-.1103;1.7454,-3.4643,.0607;3.4231,-1.2801,-.1899;-1.0671,-2.5871,.9024;-.9197,-1.3557,-1.1465;3.1201,-3.6453,.0624;3.9627,-2.5517,-.0726;.7901,.7834,.664;.2188,2.1241,.3317;-2.4473,-2.4621,.8902;-2.2986,-1.2189,-1.1718;-3.0516,-1.7736,-.149;-1.1597,2.2808,.4131;.956,3.2538,-.0041;-1.726,3.5092,.124;-.8838,4.5516,-.2185;1.093,-4.324,.1469;4.0718,-.4174,-.2702;1.7297,.7278,-1.1445;-.597,-3.1122,1.724;-.3422,-.9391,-1.9609;3.5305,-4.6412,.1615;5.0362,-2.6835,-.0762;-3.0388,-2.8933,1.6861;-2.7762,-.6929,-1.9869;-1.7822,1.4394,.6893;-2.795,3.6574,.1652;-1.282,5.5287,-.4579; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3049845/Gau-25008.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3049845/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF8/o #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 boscalid CONF8 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 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 20 20 22 22 23 19 21 15 7 15 26 21 23 7 8 9 10 11 12 13 24 14 25 17 27 18 28 14 29 30 16 20 21 19 31 19 32 22 33 23 34 35 1.7326 1.7351 1.219 1.4147 1.3436 1.0095 1.3101 1.3292 1.3988 1.4776 1.3937 1.3879 1.3925 1.3938 1.3866 1.0826 1.3863 1.0823 1.3859 1.0824 1.3859 1.0818 1.3871 1.0816 1.0815 1.4947 1.3897 1.3902 1.3853 1.0813 1.3859 1.0813 1.3833 1.0825 1.3832 1.0799 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 15 21 7 7 8 4 4 6 6 6 11 6 6 13 7 7 14 8 8 17 8 8 18 9 9 14 10 10 13 3 3 4 15 15 20 11 11 19 12 12 19 1 1 17 16 16 22 2 2 5 20 20 23 5 5 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 26 26 23 8 9 9 6 10 10 11 12 12 13 24 24 14 25 25 17 27 27 18 28 28 14 29 29 13 30 30 4 16 16 20 21 21 19 31 31 19 32 32 17 18 18 22 33 33 5 16 16 23 34 34 22 35 35 122.7271 117.8427 119.4285 117.9432 121.8491 118.1648 119.9861 120.3304 118.9725 120.6969 120.1069 121.3497 118.5404 121.2114 119.1855 119.5873 120.291 119.4344 120.2711 121.1688 119.9438 118.8833 121.0041 120.3384 118.6449 119.9461 119.7654 120.2868 119.6684 119.8532 120.4751 123.7562 120.5216 115.6294 117.8547 125.4422 116.6515 119.0701 120.1537 120.7754 119.1833 120.0792 120.735 119.4929 119.4742 121.0323 119.604 119.8538 120.5375 115.8056 119.58 124.591 118.145 121.2724 120.5824 123.0352 116.2185 120.7462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 15 15 26 26 7 7 26 26 23 23 21 21 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 12 12 6 6 11 11 6 6 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 3 3 4 4 15 15 21 21 15 15 20 20 11 11 31 31 12 12 32 32 16 16 33 33 20 20 34 34 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 7 7 7 7 15 15 15 15 21 21 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 6 10 6 10 3 16 3 16 2 16 22 35 4 10 4 10 11 12 11 12 13 24 13 24 14 25 14 25 17 27 17 27 18 28 18 28 14 29 14 29 13 30 13 30 19 31 19 31 19 32 19 32 10 30 10 30 20 21 20 21 22 33 22 33 2 5 2 5 1 18 1 18 1 17 1 17 23 34 23 34 5 35 5 35 62.6523 -117.1763 -117.8186 62.3529 1.7687 -174.7362 -177.7533 5.7419 -178.0958 0.1311 0.9366 -179.2077 1.616 -178.5584 -178.4099 1.4157 -127.5663 53.0678 52.46 -126.9058 -1.4068 -179.9552 178.5678 0.0194 179.5362 0.2187 -0.2918 -179.6092 -179.4305 1.3102 -0.047 -179.3062 179.5875 0.8938 0.212 -178.4817 0.2671 -179.2661 178.8098 -0.7234 -0.8802 179.7758 178.4315 -0.9125 -0.224 -179.8917 179.0429 -0.6248 -0.1019 -179.5269 178.6135 -0.8115 0.8935 -179.7667 -179.5758 -0.236 -53.8275 123.4648 122.7994 -59.9083 179.4789 -1.3013 1.947 -178.8332 -0.7203 -178.8848 176.6012 -1.5633 -179.9434 0.3387 -0.2778 -179.9957 -179.8961 -0.1782 -0.475 179.243 -1.0195 179.1342 179.7661 -0.0801 -0.4833 179.6673 179.364 -0.4853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 617 A 594 A 958 617 2074.6817961491 35 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= 594 RedAO= T EigKep= 1.25D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 8.75D-07 NBFU= 590 Berny optimization. local minimum Step number 15 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00905 0.01263 0.01487 0.01762 0.01891 0.01936 0.02178 0.02205 0.02216 0.02230 0.02244 0.02254 0.02258 0.02261 0.02262 0.02265 0.02270 0.02271 0.02278 0.02279 0.02280 0.02306 0.02316 0.02342 0.02403 0.02656 0.02668 0.03152 0.03317 0.04348 0.05479 0.15022 0.15765 0.15914 0.15991 0.15996 0.15999 0.15999 0.16001 0.16010 0.16018 0.16033 0.16333 0.18848 0.21947 0.21995 0.22011 0.22369 0.22648 0.23155 0.23272 0.24231 0.24436 0.24580 0.24966 0.25005 0.25086 0.25226 0.26163 0.27809 0.30773 0.31888 0.33512 0.34502 0.35636 0.35695 0.35706 0.35716 0.35735 0.35774 0.35802 0.35819 0.35834 0.35856 0.36035 0.36237 0.41283 0.42904 0.43065 0.43191 0.43406 0.45195 0.45787 0.45918 0.46556 0.46981 0.47343 0.47543 0.47831 0.48018 0.48108 0.48835 0.50453 0.51862 0.55556 0.56197 0.60494 0.93607 -4.04317975e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34108 3.34715 2.33173 2.70387 2.54837 1.91240 2.49198 2.53693 2.65944 2.80848 2.64771 2.63374 2.64565 2.64778 2.63194 2.04839 2.63190 2.04816 2.63220 2.04777 2.62983 2.04640 2.63479 2.04826 2.04777 2.84026 2.63885 2.63882 2.62754 2.04583 2.62811 2.04548 2.62547 2.04808 2.62549 2.04514 2.04783 2.16241 2.05582 2.06456 2.05171 2.12795 2.05719 2.09804 2.10208 2.06956 2.11155 2.10101 2.11175 2.07038 2.11660 2.07363 2.09262 2.09718 2.07860 2.10732 2.11304 2.08942 2.08045 2.11294 2.09331 2.07694 2.09497 2.09002 2.09815 2.08823 2.09225 2.10262 2.16337 2.09933 2.01880 2.05741 2.18761 2.03776 2.07369 2.10366 2.10576 2.07422 2.10324 2.10572 2.08201 2.07932 2.12185 2.08543 2.08271 2.11498 2.01553 2.08898 2.17830 2.06617 2.11561 2.10140 2.14677 2.02594 2.11045 1.07575 -2.06691 -2.03507 1.10546 0.06931 -3.00991 -3.10320 0.10077 -3.11625 -0.00436 0.01554 -3.13152 0.03800 -3.10250 -3.10764 0.03505 -2.22556 0.90625 0.92017 -2.23121 -0.03247 3.13706 3.10515 -0.00850 3.13186 0.00373 -0.01080 -3.13894 3.11384 -0.00214 -0.01820 -3.13418 -3.11438 0.02652 0.01760 -3.12468 0.00559 -3.12602 3.11895 -0.01266 -0.01703 3.13754 3.11088 -0.01774 0.00191 -3.12623 3.11802 -0.01012 -0.00072 3.13832 3.14155 -0.00259 0.01965 -3.13500 -3.13197 -0.00343 -1.05658 2.05351 2.02509 -1.14800 3.13361 -0.02050 0.02080 -3.13332 -0.01333 -3.12407 3.09708 -0.01366 -3.12345 0.01572 0.00468 -3.13934 3.12286 -0.01631 -0.01618 3.12783 -0.01097 3.13131 -3.13980 0.00248 -0.00793 3.13939 3.13298 -0.00288 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00007 -0.00005 -0.00001 0.00001 0.00004 -0.00000 -0.00003 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00020 -0.00025 -0.00038 -0.00043 -0.00004 -0.00007 0.00014 0.00011 -0.00000 0.00000 0.00000 -0.00002 0.00003 0.00008 -0.00001 0.00003 -0.00012 -0.00008 -0.00008 -0.00003 -0.00002 -0.00001 -0.00006 -0.00005 0.00002 0.00003 -0.00002 -0.00002 0.00006 0.00007 0.00001 0.00003 -0.00005 -0.00006 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00009 0.00002 0.00011 0.00005 -0.00006 -0.00006 0.00000 0.00001 0.00006 0.00006 -0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 3.34110 3.34712 2.33173 2.70386 2.54837 1.91240 2.49202 2.53689 2.65944 2.80848 2.64773 2.63376 2.64566 2.64778 2.63193 2.04839 2.63189 2.04816 2.63219 2.04777 2.62985 2.04640 2.63480 2.04826 2.04777 2.84027 2.63887 2.63880 2.62755 2.04582 2.62810 2.04548 2.62544 2.04808 2.62552 2.04514 2.04783 2.16248 2.05576 2.06456 2.05172 2.12799 2.05718 2.09801 2.10212 2.06952 2.11154 2.10102 2.11175 2.07038 2.11660 2.07363 2.09262 2.09719 2.07859 2.10733 2.11304 2.08941 2.08045 2.11294 2.09332 2.07693 2.09497 2.09002 2.09815 2.08823 2.09226 2.10262 2.16339 2.09931 2.01880 2.05743 2.18759 2.03776 2.07368 2.10367 2.10576 2.07422 2.10323 2.10573 2.08200 2.07932 2.12186 2.08543 2.08270 2.11499 2.01551 2.08902 2.17828 2.06617 2.11563 2.10138 2.14678 2.02597 2.11042 1.07555 -2.06716 -2.03545 1.10503 0.06926 -3.00998 -3.10307 0.10088 -3.11626 -0.00436 0.01554 -3.13154 0.03803 -3.10243 -3.10765 0.03508 -2.22569 0.90617 0.92008 -2.23124 -0.03249 3.13705 3.10509 -0.00855 3.13188 0.00376 -0.01083 -3.13895 3.11390 -0.00206 -0.01819 -3.13415 -3.11443 0.02646 0.01759 -3.12469 0.00559 -3.12601 3.11893 -0.01267 -0.01703 3.13754 3.11087 -0.01775 0.00191 -3.12623 3.11800 -0.01014 -0.00073 3.13832 3.14155 -0.00259 0.01966 -3.13498 -3.13197 -0.00343 -1.05650 2.05353 2.02521 -1.14795 3.13356 -0.02055 0.02080 -3.13331 -0.01327 -3.12400 3.09708 -0.01366 -3.12348 0.01571 0.00464 -3.13936 3.12290 -0.01629 -0.01615 3.12785 -0.01097 3.13132 -3.13981 0.00248 -0.00793 3.13941 3.13297 -0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001217 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.402281e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 20 20 22 22 23 19 21 15 7 15 26 21 23 7 8 9 10 11 12 13 24 14 25 17 27 18 28 14 29 30 16 20 21 19 31 19 32 22 33 23 34 35 1.768 1.7712 1.2339 1.4308 1.3485 1.012 1.3187 1.3425 1.4073 1.4862 1.4011 1.3937 1.4 1.4011 1.3928 1.084 1.3927 1.0838 1.3929 1.0836 1.3916 1.0829 1.3943 1.0839 1.0836 1.503 1.3964 1.3964 1.3904 1.0826 1.3907 1.0824 1.3893 1.0838 1.3893 1.0822 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 15 21 7 7 8 4 4 6 6 6 11 6 6 13 7 7 14 8 8 17 8 8 18 9 9 14 10 10 13 3 3 4 15 15 20 11 11 19 12 12 19 1 1 17 16 16 22 2 2 5 20 20 23 5 5 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 26 26 23 8 9 9 6 10 10 11 12 12 13 24 24 14 25 25 17 27 27 18 28 28 14 29 29 13 30 30 4 16 16 20 21 21 19 31 31 19 32 32 17 18 18 22 33 33 5 16 16 23 34 34 22 35 35 123.8969 117.7897 118.2908 117.5541 121.9227 117.8682 120.2088 120.4404 118.5768 120.9828 120.3788 120.9945 118.6243 121.272 118.8103 119.8984 120.1595 119.0951 120.7408 121.0682 119.715 119.2009 121.0625 119.9376 118.9999 120.033 119.7493 120.2152 119.647 119.8774 120.4714 123.9517 120.2829 115.6689 117.8812 125.3411 116.7548 118.8134 120.5311 120.651 118.8442 120.5068 120.6488 119.2906 119.1361 121.5731 119.4864 119.3304 121.1792 115.4814 119.6895 124.8075 118.3829 121.2156 120.4015 123.001 116.0781 120.9202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 26 26 7 7 26 26 23 23 21 21 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 12 12 6 6 11 11 6 6 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 3 3 4 4 15 15 21 21 15 15 20 20 11 11 31 31 12 12 32 32 16 16 33 33 20 20 34 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 7 7 7 7 15 15 15 15 21 21 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 6 10 6 10 3 16 3 16 2 16 22 35 4 10 4 10 11 12 11 12 13 24 13 24 14 25 14 25 17 27 17 27 18 28 18 28 14 29 14 29 13 30 13 30 19 31 19 31 19 32 19 32 10 30 10 30 20 21 20 21 22 33 22 33 2 5 2 5 1 18 1 18 1 17 1 17 23 34 23 34 5 35 5 61.6358 -118.4252 -116.601 63.338 3.971 -172.4551 -177.8004 5.7735 -178.5481 -0.2496 0.8903 -179.4231 2.1772 -177.7604 -178.0545 2.008 -127.5154 51.9243 52.7216 -127.8387 -1.8604 179.7403 177.9121 -0.4872 179.4422 0.2135 -0.6191 -179.8478 178.4099 -0.1224 -1.0429 -179.5752 -178.4409 1.5196 1.0084 -179.031 0.3204 -179.1076 178.7026 -0.7254 -0.9755 179.7678 178.2403 -1.0163 0.1096 -179.1197 178.6494 -0.5799 -0.0415 179.8127 179.9976 -0.1482 1.1258 -179.622 -179.4489 -0.1967 -60.5379 117.6573 116.0293 -65.7756 179.5428 -1.1745 1.1915 -179.5258 -0.7639 -178.9958 177.4495 -0.7824 -178.9604 0.9009 0.268 -179.8707 178.9269 -0.9346 -0.927 179.2115 -0.6285 179.411 -179.8976 0.1419 -0.4542 179.8739 179.5067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410299248 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 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7762,-1.6094,-.1745;2.6886,3.1663,-.0404;.531,.2463,1.7272;1.5265,.2098,-.3023;.4385,4.4271,-.2723;1.1841,-2.1965,-.0804;2.0468,-1.101,-.191;-.2848,-2.0383,-.1103;1.7454,-3.4643,.0606;3.4231,-1.2801,-.1899;-1.0671,-2.5871,.9024;-.9197,-1.3557,-1.1465;3.1201,-3.6453,.0623;3.9627,-2.5517,-.0726;.7901,.7834,.664;.2188,2.1241,.3317;-2.4473,-2.4621,.8902;-2.2986,-1.2189,-1.1718;-3.0516,-1.7736,-.149;-1.1597,2.2808,.4131;.956,3.2538,-.0041;-1.726,3.5092,.124;-.8838,4.5516,-.2185;1.093,-4.324,.1469;4.0718,-.4174,-.2702;1.7297,.7278,-1.1445;-.597,-3.1122,1.724;-.3422,-.9391,-1.9609;3.5305,-4.6412,.1615;5.0362,-2.6835,-.0762;-3.0388,-2.8933,1.6861;-2.7762,-.6929,-1.9869;-1.7822,1.4394,.6893;-2.795,3.6574,.1652;-1.2821,5.5287,-.4579; 0.000000 8.862721 0.000000 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1.396401 6.711461 5.631305 6.391323 2.378141 0.000000 5.759248 4.479289 4.332211 4.639614 2.400898 6.393784 5.965002 5.699601 7.787243 7.055062 6.169597 4.980914 8.652517 8.334953 3.766533 2.406272 6.000961 4.760562 5.305579 1.389341 2.709276 0.000000 7.125018 3.882976 4.963859 4.989227 1.342487 7.086558 6.405394 6.626104 8.478182 7.301539 7.244696 5.934646 9.176391 8.657241 4.239781 2.737164 7.235599 5.912937 6.586507 2.386569 2.275764 1.389347 0.000000 6.576290 7.790764 4.936011 4.602454 8.851036 2.145197 3.387671 2.692143 1.083959 3.864289 2.893716 3.838835 2.149374 3.395540 5.184439 6.543653 4.116164 4.831590 4.927746 6.966157 7.649102 8.311949 9.128302 0.000000 8.948577 3.986772 4.157373 2.623477 6.132897 3.411021 2.141541 4.669933 3.863971 1.083838 5.731786 5.155153 3.397560 2.158152 3.641104 4.690989 6.952883 6.481095 7.252367 5.933372 4.898945 7.031689 7.070126 4.947907 0.000000 6.960512 3.023308 3.162490 1.011999 4.065900 3.176185 2.102761 3.587054 4.385859 2.813807 4.812917 3.358143 4.771105 4.134380 2.033794 2.524621 5.633998 4.445012 5.458027 3.560508 2.941873 4.558751 4.722625 5.274691 2.761437 0.000000 4.873597 7.390921 3.621530 4.468559 7.929684 2.710282 3.862019 2.153677 2.913317 4.856372 1.083632 3.393678 4.139671 4.976611 4.323487 5.527803 2.141776 3.873761 3.376405 5.608334 6.835572 6.936544 7.959143 2.613991 5.789225 5.354758 0.000000 4.868078 5.587892 3.989545 2.741991 5.693586 2.727770 2.967737 2.156466 3.862341 4.165721 3.394253 1.082910 4.846120 4.968921 3.325106 3.828903 3.873257 2.137900 3.374054 3.934979 4.833322 4.968158 5.727846 4.256661 4.736682 2.755016 4.294791 0.000000 8.951341 7.996132 6.020580 5.297007 9.675592 3.411420 3.866597 4.650178 2.147735 3.394058 5.128550 5.711762 1.083895 2.154037 6.149435 7.584638 6.461776 6.936036 7.240488 8.373474 8.391527 9.712268 10.256892 2.470940 4.298678 5.840167 4.704805 5.776162 0.000000 9.940416 6.445854 5.737171 4.576011 8.562160 3.901532 3.395730 5.387085 3.398904 2.148862 6.225603 6.213493 2.156524 1.083631 5.579130 6.872515 7.597257 7.586104 8.172636 7.975549 7.295734 9.200809 9.414513 4.294290 2.486625 4.896262 5.977835 5.958895 2.489260 0.000000 2.872990 8.545369 4.774510 5.880321 8.322298 4.658344 5.733995 3.412917 5.137711 6.959620 2.155064 3.872990 6.475292 7.283529 5.412848 6.117986 1.082604 3.407359 2.154104 5.607013 7.512656 6.669542 7.944686 4.694390 7.809888 6.622917 2.471597 4.955839 7.039392 8.329059 0.000000 2.869676 7.031902 5.051142 4.694645 6.215266 4.665266 5.167615 3.412651 5.728527 6.490266 3.872627 2.153530 6.946384 7.274095 4.644135 4.628013 3.407098 1.082423 2.154200 3.920609 5.738083 4.575319 5.694487 5.774173 7.057321 4.762269 4.956172 2.466178 7.795709 8.311112 4.299778 0.000000 4.149119 4.889657 2.885860 3.600521 3.866381 4.680691 4.621843 3.764794 6.017295 5.904947 4.045402 3.245594 7.051940 7.008173 2.658108 2.146459 3.870231 3.017864 3.349840 1.083795 3.366979 2.159628 3.381920 6.398933 6.187715 3.909138 4.826235 3.609300 8.057645 7.986859 4.566543 3.242999 0.000000 5.372958 5.559965 5.081637 5.522016 3.370477 7.044676 6.779159 6.165899 8.419778 7.947156 6.491304 5.358327 9.387409 9.181594 4.641679 3.397196 6.089048 4.853689 5.259704 2.158711 3.790772 1.082243 2.150200 8.838475 8.001067 5.470754 7.308394 5.446556 10.425584 10.090749 6.666327 4.537473 2.511323 0.000000 7.775725 4.685128 6.029395 6.042458 2.062922 8.145914 7.463342 7.648012 9.540475 8.334566 8.246512 6.883145 10.238861 9.699356 5.322978 3.820132 8.148721 6.754647 7.416328 3.380163 3.238744 2.156822 1.083663 10.179851 8.058944 5.712597 8.985142 6.650201 11.320432 10.435626 8.825264 6.419612 4.297793 2.493861 0.000000 C18H12Cl2N2O 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 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6491,-3.4946,-.0688;-4.151,.7178,.105;-.489,.3453,1.7088;-.9148,1.2106,-.3575;-4.0559,-1.8785,-.2638;1.3745,2.099,-.1629;-.0108,2.317,-.2805;1.9576,.732,-.1618;2.2067,3.2205,-.0497;-.5326,3.6086,-.3258;2.822,.3318,.8642;1.6482,-.1852,-1.1747;1.6884,4.5126,-.0915;.3163,4.7095,-.2417;-1.0636,.2917,.6182;-1.9303,-.8874,.2753;3.3507,-.9564,.8972;2.1679,-1.4761,-1.1579;3.0073,-1.8478,-.1132;-1.3333,-2.1494,.2434;-3.3017,-.8341,.0178;-2.1055,-3.2637,-.0603;-3.4598,-3.0805,-.3108;3.2759,3.0701,.046;-1.6046,3.7412,-.4142;-1.4541,1.1002,-1.2067;3.0679,1.0247,1.6603;.9943,.1069,-1.987;2.3565,5.3628,-.0161;-.0939,5.7118,-.2812;4.0072,-1.261,1.7024;1.9205,-2.1783,-1.9435;-.2723,-2.24,.445;-1.6699,-4.2535,-.102;-4.0998,-3.9205,-.5536; 0.2425851 0.2005638 0.1162666 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= 610 610 610 610 610 MxSgAt= 35 MxSgA2= 35. 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= 594 RedAO= T EigKep= 1.40D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 9.59D-07 NBFU= 590 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= 610 609 610 610 610 MxSgAt= 35 MxSgA2= 35. 1 4.71867269e-01 2.32225496e-01 -1.65667735e+00 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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015260307 0.001768271 -0.000148588 0.016700362 0.001354502 -0.000478200 -0.004559232 -0.008652175 0.019697254 0.000647303 0.002607181 -0.002810768 0.006566433 0.009815543 -0.002555070 -0.002551393 -0.000345560 0.000016185 0.003289937 -0.003975753 -0.001270978 0.001639815 -0.001278425 -0.000668117 -0.001568180 -0.004950498 0.000935964 0.004155940 0.003656719 -0.000847990 0.000798704 -0.003366155 0.004255054 0.001234052 0.001596049 -0.004592726 0.001402274 -0.004493393 0.000466190 0.004924959 -0.000434862 -0.000137098 0.001477091 0.009762171 -0.013789798 -0.001705077 -0.001631500 0.002087568 -0.001983229 -0.002211009 0.004172737 -0.001050399 0.002561329 -0.004239114 0.007755191 -0.000504377 0.000172041 -0.005026736 -0.003566471 0.000675475 -0.003906181 -0.004690387 0.000627630 -0.004209996 -0.000015047 0.000468872 -0.008183051 0.005454197 -0.001506391 -0.001119470 -0.000364026 0.000142331 0.000046198 0.001450590 -0.000157357 -0.000020942 0.001437123 -0.001185188 0.000938587 -0.000383732 0.000462082 0.001191192 0.000555130 -0.000034572 0.000659530 -0.001512205 0.000107413 0.001561493 -0.000177542 0.000007653 -0.001062282 -0.000128398 0.000609146 -0.000991982 0.000466404 -0.000514309 0.000449397 -0.001562134 0.000181204 -0.001567518 0.000320695 0.000065398 -0.000672482 0.001437748 -0.000213935 0.019697254 0.004355076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1798.61935827210 -1798.61936149201 -0.000003219915 -1798.61936149614 -0.000000004132 -1798.61936152005 -0.000000023903 -1798.61936152086 -0.000000000809 -1798.61936152108 -0.000000000226 -1798.61936152103 0.000000000047 -1798.61936152114 -0.000000000102 -1798.61936152109 0.000000000046 -1798.61936152 9 1.792676151925e+03 -8.355676885079e+03 2.701512669029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774095868 LenY= 3773714562 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) PT119709S 2022-01-12T03:47:23.000 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 28 29 30 31 32 33 34 35 Cl Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.381508 0.525665 -0.379960 -0.080234 0.003389 0.808423 -0.010130 0.805551 -0.517575 -0.145334 -0.536996 -0.565912 -0.342580 -0.412803 -1.365933 2.488134 -0.951975 -0.580925 0.660971 0.106495 -1.660181 -0.422874 -0.102892 0.163448 0.171948 0.353656 0.166025 0.169080 0.166527 0.168458 0.182055 0.177190 0.213725 0.181879 0.182178 -0.00000 -101.56541 -101.55881 -19.11628 -14.36103 -14.33862 -10.30318 -10.28632 -10.24175 -10.22800 -10.22661 -10.21821 -10.20941 -10.19913 -10.19609 -10.19362 -10.18845 -10.18838 -10.18583 -10.18580 -10.18395 -10.18232 -10.18143 -10.18055 -9.48039 -9.47345 -7.24479 -7.23784 -7.23541 -7.23480 -7.22842 -7.22805 -1.06565 -0.98537 -0.95609 -0.89856 -0.87284 -0.86706 -0.84421 -0.83458 -0.78162 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0.21638 0.21859 0.22153 0.22285 0.22351 0.22591 0.22965 0.23234 0.23668 0.23969 0.24141 0.24405 0.24642 0.25032 0.25323 0.25498 0.25756 0.26100 0.26838 0.26877 0.27009 0.27509 0.27637 0.27907 0.28433 0.28574 0.28694 0.29100 0.29588 0.29971 0.30129 0.30625 0.30961 0.31139 0.31371 0.31645 0.31838 0.32380 0.32485 0.32866 0.33024 0.33480 0.34072 0.34306 0.35090 0.35493 0.35878 0.36448 0.37042 0.37592 0.38038 0.38090 0.38582 0.39598 0.40664 0.42292 0.44365 0.44929 0.45658 0.45881 0.46510 0.47550 0.48664 0.49050 0.49211 0.49827 0.50472 0.52100 0.52809 0.53327 0.53697 0.54421 0.54668 0.55233 0.55850 0.56391 0.56766 0.57352 0.57924 0.58448 0.59521 0.59625 0.60306 0.60605 0.60863 0.61406 0.61977 0.62285 0.62333 0.63315 0.63568 0.64834 0.65325 0.65722 0.66009 0.66787 0.67026 0.67442 0.68180 0.68670 0.69396 0.69905 0.70579 0.70639 0.71026 0.71636 0.72200 0.72480 0.73068 0.73470 0.73821 0.74350 0.75302 0.75455 0.75802 0.76869 0.78710 0.78932 0.79732 0.80008 0.80269 0.81259 0.82383 0.82767 0.83271 0.83739 0.84077 0.84734 0.85309 0.85599 0.85834 0.86561 0.87046 0.87518 0.87701 0.88646 0.88707 0.89437 0.89983 0.90293 0.91387 0.91623 0.92349 0.92678 0.92928 0.93825 0.94913 0.95398 0.95601 0.95777 0.97018 0.97786 0.98863 0.99260 0.99762 0.99891 1.00588 1.01516 1.02048 1.03789 1.04417 1.04904 1.05444 1.05608 1.06645 1.07826 1.08274 1.08776 1.09445 1.10614 1.11303 1.12639 1.13348 1.14350 1.14695 1.15684 1.18259 1.19855 1.20859 1.21789 1.22735 1.24489 1.26968 1.27927 1.29240 1.29677 1.30667 1.31353 1.32967 1.33496 1.34828 1.36131 1.38775 1.39451 1.40380 1.44781 1.47114 1.49110 1.50107 1.51171 1.52243 1.52564 1.53160 1.54028 1.54380 1.54937 1.55692 1.56831 1.56946 1.57342 1.57932 1.58145 1.58751 1.61042 1.61586 1.62423 1.63231 1.64855 1.66166 1.66645 1.67895 1.69053 1.69402 1.69903 1.71738 1.72663 1.73890 1.74399 1.75019 1.75485 1.76017 1.76802 1.78309 1.80109 1.80689 1.81680 1.82465 1.84666 1.86096 1.86629 1.87771 1.89028 1.90133 1.91632 1.91900 1.92865 1.93360 1.94121 1.94476 1.95189 1.95610 1.96638 1.97653 1.98195 1.98889 1.99834 2.00483 2.00828 2.02058 2.02545 2.04368 2.05151 2.06028 2.07419 2.07619 2.09365 2.10251 2.12127 2.12362 2.14223 2.16631 2.18119 2.20088 2.22666 2.24568 2.26329 2.27725 2.28647 2.29098 2.30716 2.31634 2.32752 2.35570 2.37377 2.39457 2.40150 2.40815 2.41804 2.42523 2.43588 2.44442 2.45907 2.45995 2.48286 2.49101 2.52459 2.52727 2.55862 2.56428 2.60532 2.62683 2.63398 2.64993 2.66581 2.67882 2.68245 2.69281 2.70485 2.71187 2.72117 2.72755 2.73859 2.74104 2.74922 2.75508 2.76129 2.76553 2.77133 2.77695 2.78006 2.78579 2.80014 2.81121 2.82678 2.83318 2.83733 2.83898 2.85046 2.85605 2.86192 2.87271 2.88207 2.88639 2.89358 2.90037 2.90349 2.92024 2.93261 2.94261 2.95918 2.98611 2.99362 3.01391 3.03469 3.04659 3.05876 3.07700 3.10989 3.11870 3.15925 3.18223 3.18360 3.20975 3.22147 3.24523 3.26789 3.27391 3.34323 3.35462 3.38143 3.38896 3.39292 3.41309 3.45576 3.49070 3.50530 3.51853 3.53330 3.53778 3.56900 3.60287 3.62582 3.63518 3.65355 3.69841 3.75873 3.85591 3.91598 3.92637 3.96914 3.99607 4.02341 4.03828 4.04316 4.04929 4.09933 4.15184 4.15695 4.18133 4.20171 4.39215 4.43108 4.44861 4.82779 4.84448 4.85765 5.03918 5.15544 5.19807 5.26157 5.80490 9.78318 9.80874 23.54690 23.63509 23.69642 23.86194 23.88037 23.92893 23.94919 23.96653 23.97188 23.99069 24.02612 24.05806 24.07760 24.09310 24.10129 24.13207 24.17175 24.18845 25.87794 25.89302 26.14321 26.25448 26.67959 26.68485 35.63691 35.64617 50.02939 215.77641 215.80843 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 28 29 30 31 32 33 34 35 Cl Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.351423 0.545383 -0.376811 -0.077012 0.009376 0.817037 -0.038934 0.733707 -0.524622 -0.140004 -0.496344 -0.555437 -0.326939 -0.386341 -1.494025 2.391411 -0.961648 -0.540315 0.676331 0.265617 -1.726856 -0.382914 -0.111915 0.166222 0.173650 0.360457 0.168995 0.172979 0.169047 0.171094 0.185029 0.179032 0.232719 0.184419 0.186191 -0.00000 6.63916564e-01 2.95393850e-01 -1.93396350e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6875 0.7508 -4.9156 5.2512 -163.2075 -121.7418 -151.9253 11.2479 8.3980 -1.1300 -17.5827 23.8831 -6.3004 11.2479 8.3980 -1.1300 86.9020 29.4242 -16.9576 -51.0646 43.2928 24.1558 6.2891 -15.8889 -10.0066 4.1402 -6686.8954 -4519.6356 -522.1739 33.4219 84.7454 230.1836 20.4532 29.7083 9.5650 -1774.3656 -1084.3187 -1022.3127 1.8417 40.9651 -47.3098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1798.6193615 4.268E-9 6.909E-6 3.2235346,1.5617072,-4.7852419,-17.4506091,-3.7021661,-5.2523632 C01 [X(C18H12Cl2N2O1)] -0.0439792 -0.7230205 -1.9348294 -0.000007985 0.000004045 0.000003947 0.000001040 0.000000629 -0.000011774 -0.000000449 0.000008759 -0.000002880 0.000002060 -0.000000940 0.000005750 -0.000017332 0.000010719 -0.000013680 0.000000625 0.000006293 0.000002678 -0.000008118 -0.000000871 -0.000001053 -0.000003600 -0.000002603 0.000006496 0.000000177 -0.000007695 0.000008656 0.000006779 -0.000006720 -0.000000224 -0.000002259 0.000001066 0.000004454 0.000005426 -0.000004062 0.000000738 -0.000008517 -0.000006539 0.000007821 0.000000800 0.000005040 0.000003759 0.000007182 -0.000003353 -0.000001546 -0.000004401 0.000001241 -0.000008239 -0.000004735 0.000002581 0.000008819 -0.000010386 0.000000028 0.000002342 0.000008458 0.000003968 0.000000443 -0.000004475 0.000010318 -0.000006969 0.000018782 -0.000017006 -0.000002809 -0.000002189 -0.000014362 -0.000003885 0.000027243 0.000010322 -0.000014876 -0.000003234 -0.000000647 0.000009447 -0.000000133 -0.000002947 -0.000000293 0.000002072 -0.000003384 -0.000002775 -0.000000826 0.000005420 0.000007682 -0.000002043 -0.000002995 0.000001547 -0.000002985 -0.000002930 0.000009569 -0.000001478 -0.000004889 0.000004655 -0.000001152 0.000007010 0.000006712 0.000000736 -0.000001550 0.000001292 0.000001324 0.000001772 -0.000004256 0.000002345 0.000003908 -0.000009250 0.000001246 0.000000374 -0.000012297 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7957,-1.4476,-.0645;2.7071,3.2693,.2094;.5595,.2645,1.7844;1.5496,.2097,-.2689;.4052,4.4644,-.1897;1.1938,-2.2205,-.0794;2.0668,-1.1218,-.1853;-.2831,-2.0553,-.0978;1.7589,-3.4969,.041;3.4484,-1.3032,-.2123;-1.0704,-2.611,.9178;-.9158,-1.3344,-1.1192;3.1392,-3.6816,.0175;3.9878,-2.5841,-.1213;.81,.7913,.6971;.2148,2.1261,.3465;-2.4523,-2.4372,.9324;-2.2954,-1.1515,-1.1205;-3.0458,-1.6995,-.0858;-1.1771,2.2275,.2963;.9395,3.2938,.0988;-1.763,3.4482,-.0151;-.9337,4.5369,-.2544;1.1006,-4.3536,.1279;4.0925,-.4352,-.2921;1.7301,.7336,-1.1157;-.5988,-3.1661,1.7201;-.329,-.9088,-1.9237;3.5495,-4.6816,.0982;5.0626,-2.7202,-.1466;-3.0512,-2.8589,1.7297;-2.7745,-.5904,-1.9125;-1.7807,1.3485,.4896;-2.8384,3.5561,-.071;-1.3467,5.5076,-.5026; Gaussian 16 GINC-BELVIS19 APULGAR Optimization boscalid CONF8 water EM64L-G16RevC.01 99 C1[X(C18H12Cl2N2O)] 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 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7957,-1.4476,-.0645;2.7071,3.2693,.2094;.5595,.2645,1.7844;1.5496,.2097,-.2689;.4052,4.4644,-.1897;1.1938,-2.2205,-.0794;2.0668,-1.1218,-.1853;-.2831,-2.0553,-.0978;1.7589,-3.4969,.041;3.4484,-1.3032,-.2123;-1.0704,-2.611,.9178;-.9158,-1.3344,-1.1192;3.1392,-3.6816,.0175;3.9878,-2.5841,-.1213;.81,.7913,.6971;.2148,2.1261,.3465;-2.4523,-2.4372,.9324;-2.2954,-1.1515,-1.1205;-3.0458,-1.6995,-.0858;-1.1771,2.2275,.2963;.9395,3.2938,.0988;-1.763,3.4482,-.0151;-.9337,4.5369,-.2544;1.1006,-4.3536,.1279;4.0925,-.4352,-.2921;1.7301,.7336,-1.1157;-.5988,-3.1661,1.7201;-.329,-.9088,-1.9237;3.5495,-4.6816,.0982;5.0626,-2.7202,-.1466;-3.0512,-2.8589,1.7297;-2.7745,-.5904,-1.9125;-1.7807,1.3485,.4896;-2.8384,3.5561,-.071;-1.3467,5.5076,-.5026; Optimization boscalid CONF8 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 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF8/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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 20 20 22 22 23 19 21 15 7 15 26 21 23 7 8 9 10 11 12 13 24 14 25 17 27 18 28 14 29 30 16 20 21 19 31 19 32 22 33 23 34 35 1.768 1.7712 1.2339 1.4308 1.3485 1.012 1.3187 1.3425 1.4073 1.4862 1.4011 1.3937 1.4 1.4011 1.3928 1.084 1.3927 1.0838 1.3929 1.0836 1.3916 1.0829 1.3943 1.0839 1.0836 1.503 1.3964 1.3964 1.3904 1.0826 1.3907 1.0824 1.3893 1.0838 1.3893 1.0822 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 15 21 7 7 8 4 4 6 6 6 11 6 6 13 7 7 14 8 8 17 8 8 18 9 9 14 10 10 13 3 3 4 15 15 20 11 11 19 12 12 19 1 1 17 16 16 22 2 2 5 20 20 23 5 5 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 26 26 23 8 9 9 6 10 10 11 12 12 13 24 24 14 25 25 17 27 27 18 28 28 14 29 29 13 30 30 4 16 16 20 21 21 19 31 31 19 32 32 17 18 18 22 33 33 5 16 16 23 34 34 22 35 35 123.8969 117.7897 118.2908 117.5541 121.9227 117.8682 120.2088 120.4404 118.5768 120.9828 120.3788 120.9945 118.6243 121.272 118.8103 119.8984 120.1595 119.0951 120.7408 121.0682 119.715 119.2009 121.0625 119.9376 118.9999 120.033 119.7493 120.2152 119.647 119.8774 120.4714 123.9517 120.2829 115.6689 117.8812 125.3411 116.7548 118.8134 120.5311 120.651 118.8442 120.5068 120.6488 119.2906 119.1361 121.5731 119.4864 119.3304 121.1792 115.4814 119.6895 124.8075 118.3829 121.2156 120.4015 123.001 116.0781 120.9202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 15 15 26 26 7 7 26 26 23 23 21 21 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 12 12 6 6 11 11 6 6 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 3 3 4 4 15 15 21 21 15 15 20 20 11 11 31 31 12 12 32 32 16 16 33 33 20 20 34 34 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 7 7 7 7 15 15 15 15 21 21 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 6 10 6 10 3 16 3 16 2 16 22 35 4 10 4 10 11 12 11 12 13 24 13 24 14 25 14 25 17 27 17 27 18 28 18 28 14 29 14 29 13 30 13 30 19 31 19 31 19 32 19 32 10 30 10 30 20 21 20 21 22 33 22 33 2 5 2 5 1 18 1 18 1 17 1 17 23 34 23 34 5 35 5 35 61.6358 -118.4252 -116.601 63.338 3.971 -172.4551 -177.8004 5.7735 -178.5481 -0.2496 0.8903 -179.4231 2.1772 -177.7604 -178.0545 2.008 -127.5154 51.9243 52.7216 -127.8387 -1.8604 179.7403 177.9121 -0.4872 179.4422 0.2135 -0.6191 -179.8478 178.4099 -0.1224 -1.0429 -179.5752 -178.4409 1.5196 1.0084 -179.031 0.3204 -179.1076 178.7026 -0.7254 -0.9755 179.7678 178.2403 -1.0163 0.1096 -179.1197 178.6494 -0.5799 -0.0415 179.8127 179.9976 -0.1482 1.1258 -179.622 -179.4489 -0.1967 -60.5379 117.6573 116.0293 -65.7756 179.5428 -1.1745 1.1915 -179.5258 -0.7639 -178.9958 177.4495 -0.7824 -178.9604 0.9009 0.268 -179.8707 178.9269 -0.9346 -0.927 179.2115 -0.6285 179.411 -179.8976 0.1419 -0.4542 179.8739 179.5067 -0.1652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00628 0.00893 0.01004 0.01404 0.01545 0.01670 0.01734 0.01750 0.01767 0.01809 0.01939 0.02038 0.02135 0.02209 0.02241 0.02296 0.02433 0.02490 0.02590 0.02599 0.02734 0.02787 0.02815 0.02884 0.02894 0.02915 0.03001 0.03652 0.03817 0.04625 0.06002 0.10768 0.10797 0.11157 0.11460 0.11575 0.11870 0.12085 0.12132 0.12356 0.12418 0.12565 0.13046 0.14919 0.15099 0.17411 0.17716 0.18123 0.18519 0.18735 0.19033 0.19203 0.19295 0.19320 0.19888 0.20060 0.20431 0.20705 0.22809 0.23269 0.24130 0.24808 0.24956 0.29049 0.31175 0.31903 0.33167 0.34282 0.35388 0.35767 0.35783 0.35873 0.35914 0.35938 0.35973 0.36010 0.36086 0.36199 0.36290 0.36410 0.40920 0.41221 0.42326 0.43484 0.43857 0.44499 0.45637 0.46055 0.46117 0.46231 0.46808 0.47999 0.49579 0.49735 0.50357 0.51912 0.55118 0.74036 Angle between quadratic step and forces= 73.96 degrees. 1 2 0.00025758 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34108 3.34715 2.33173 2.70387 2.54837 1.91240 2.49198 2.53693 2.65944 2.80848 2.64771 2.63374 2.64565 2.64778 2.63194 2.04839 2.63190 2.04816 2.63220 2.04777 2.62983 2.04640 2.63479 2.04826 2.04777 2.84026 2.63885 2.63882 2.62754 2.04583 2.62811 2.04548 2.62547 2.04808 2.62549 2.04514 2.04783 2.16241 2.05582 2.06456 2.05171 2.12795 2.05719 2.09804 2.10208 2.06956 2.11155 2.10101 2.11175 2.07038 2.11660 2.07363 2.09262 2.09718 2.07860 2.10732 2.11304 2.08942 2.08045 2.11294 2.09331 2.07694 2.09497 2.09002 2.09815 2.08823 2.09225 2.10262 2.16337 2.09933 2.01880 2.05741 2.18761 2.03776 2.07369 2.10366 2.10576 2.07422 2.10324 2.10572 2.08201 2.07932 2.12185 2.08543 2.08271 2.11498 2.01553 2.08898 2.17830 2.06617 2.11561 2.10140 2.14677 2.02594 2.11045 1.07575 -2.06691 -2.03507 1.10546 0.06931 -3.00991 -3.10320 0.10077 -3.11625 -0.00436 0.01554 -3.13152 0.03800 -3.10250 -3.10764 0.03505 -2.22556 0.90625 0.92017 -2.23121 -0.03247 3.13706 3.10515 -0.00850 3.13186 0.00373 -0.01080 -3.13894 3.11384 -0.00214 -0.01820 -3.13418 -3.11438 0.02652 0.01760 -3.12468 0.00559 -3.12602 3.11895 -0.01266 -0.01703 3.13754 3.11088 -0.01774 0.00191 -3.12623 3.11802 -0.01012 -0.00072 3.13832 3.14155 -0.00259 0.01965 -3.13500 -3.13197 -0.00343 -1.05658 2.05351 2.02509 -1.14800 3.13361 -0.02050 0.02080 -3.13332 -0.01333 -3.12407 3.09708 -0.01366 -3.12345 0.01572 0.00468 -3.13934 3.12286 -0.01631 -0.01618 3.12783 -0.01097 3.13131 -3.13980 0.00248 -0.00793 3.13939 3.13298 -0.00288 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00005 0.00000 0.00001 0.00007 -0.00005 -0.00002 0.00001 0.00004 -0.00000 -0.00004 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00020 -0.00025 -0.00041 -0.00046 -0.00004 -0.00005 0.00017 0.00016 -0.00004 -0.00002 -0.00002 -0.00004 0.00006 0.00011 -0.00000 0.00005 -0.00013 -0.00007 -0.00007 -0.00001 -0.00003 -0.00000 -0.00009 -0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00006 0.00008 0.00001 0.00003 -0.00006 -0.00007 -0.00000 -0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00011 0.00002 0.00012 0.00003 -0.00010 -0.00010 -0.00002 -0.00002 0.00015 0.00013 0.00006 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00005 0.00000 0.00001 0.00007 -0.00005 -0.00002 0.00001 0.00004 -0.00000 -0.00004 0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00020 -0.00025 -0.00041 -0.00046 -0.00004 -0.00005 0.00017 0.00016 -0.00004 -0.00002 -0.00002 -0.00004 0.00006 0.00011 -0.00000 0.00005 -0.00013 -0.00007 -0.00007 -0.00001 -0.00003 -0.00000 -0.00009 -0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00006 0.00008 0.00001 0.00003 -0.00006 -0.00007 -0.00000 -0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00011 0.00002 0.00012 0.00003 -0.00010 -0.00010 -0.00002 -0.00002 0.00015 0.00013 0.00006 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00002 0.00004 3.34112 3.34712 2.33173 2.70386 2.54837 1.91240 2.49203 2.53688 2.65944 2.80849 2.64774 2.63377 2.64566 2.64778 2.63192 2.04839 2.63188 2.04816 2.63220 2.04777 2.62985 2.04640 2.63481 2.04827 2.04777 2.84028 2.63887 2.63881 2.62755 2.04582 2.62810 2.04548 2.62544 2.04808 2.62553 2.04515 2.04783 2.16248 2.05577 2.06454 2.05172 2.12800 2.05718 2.09800 2.10212 2.06952 2.11154 2.10102 2.11174 2.07038 2.11660 2.07363 2.09262 2.09719 2.07859 2.10733 2.11304 2.08941 2.08045 2.11294 2.09332 2.07692 2.09497 2.09003 2.09815 2.08823 2.09226 2.10261 2.16339 2.09930 2.01881 2.05742 2.18759 2.03777 2.07368 2.10367 2.10576 2.07421 2.10323 2.10574 2.08200 2.07932 2.12186 2.08544 2.08269 2.11499 2.01551 2.08903 2.17828 2.06616 2.11564 2.10138 2.14678 2.02598 2.11042 1.07554 -2.06716 -2.03548 1.10500 0.06927 -3.00996 -3.10304 0.10093 -3.11629 -0.00437 0.01552 -3.13156 0.03806 -3.10240 -3.10764 0.03509 -2.22569 0.90618 0.92010 -2.23122 -0.03250 3.13706 3.10507 -0.00857 3.13187 0.00375 -0.01084 -3.13896 3.11390 -0.00206 -0.01819 -3.13415 -3.11444 0.02645 0.01760 -3.12470 0.00559 -3.12601 3.11892 -0.01268 -0.01703 3.13754 3.11087 -0.01775 0.00192 -3.12622 3.11800 -0.01014 -0.00073 3.13831 3.14156 -0.00258 0.01967 -3.13498 -3.13197 -0.00343 -1.05647 2.05353 2.02522 -1.14797 3.13351 -0.02060 0.02078 -3.13333 -0.01318 -3.12394 3.09714 -0.01362 -3.12348 0.01571 0.00465 -3.13936 3.12290 -0.01629 -0.01615 3.12785 -0.01098 3.13131 -3.13982 0.00247 -0.00789 3.13944 3.13301 -0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001205 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.560477e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 20 20 22 22 23 19 21 15 7 15 26 21 23 7 8 9 10 11 12 13 24 14 25 17 27 18 28 14 29 30 16 20 21 19 31 19 32 22 33 23 34 35 1.768 1.7712 1.2339 1.4308 1.3485 1.012 1.3187 1.3425 1.4073 1.4862 1.4011 1.3937 1.4 1.4011 1.3928 1.084 1.3927 1.0838 1.3929 1.0836 1.3916 1.0829 1.3943 1.0839 1.0836 1.503 1.3964 1.3964 1.3904 1.0826 1.3907 1.0824 1.3893 1.0838 1.3893 1.0822 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 15 21 7 7 8 4 4 6 6 6 11 6 6 13 7 7 14 8 8 17 8 8 18 9 9 14 10 10 13 3 3 4 15 15 20 11 11 19 12 12 19 1 1 17 16 16 22 2 2 5 20 20 23 5 5 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 26 26 23 8 9 9 6 10 10 11 12 12 13 24 24 14 25 25 17 27 27 18 28 28 14 29 29 13 30 30 4 16 16 20 21 21 19 31 31 19 32 32 17 18 18 22 33 33 5 16 16 23 34 34 22 35 35 123.8969 117.7897 118.2908 117.5541 121.9227 117.8682 120.2088 120.4404 118.5768 120.9828 120.3788 120.9945 118.6243 121.272 118.8103 119.8984 120.1595 119.0951 120.7408 121.0682 119.715 119.2009 121.0625 119.9376 118.9999 120.033 119.7493 120.2152 119.647 119.8774 120.4714 123.9517 120.2829 115.6689 117.8812 125.3411 116.7548 118.8134 120.5311 120.651 118.8442 120.5068 120.6488 119.2906 119.1361 121.5731 119.4864 119.3304 121.1792 115.4814 119.6895 124.8075 118.3829 121.2156 120.4015 123.001 116.0781 120.9202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 26 26 7 7 26 26 23 23 21 21 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 12 12 6 6 11 11 6 6 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 3 3 4 4 15 15 21 21 15 15 20 20 11 11 31 31 12 12 32 32 16 16 33 33 20 20 34 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 7 7 7 7 15 15 15 15 21 21 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 6 10 6 10 3 16 3 16 2 16 22 35 4 10 4 10 11 12 11 12 13 24 13 24 14 25 14 25 17 27 17 27 18 28 18 28 14 29 14 29 13 30 13 30 19 31 19 31 19 32 19 32 10 30 10 30 20 21 20 21 22 33 22 33 2 5 2 5 1 18 1 18 1 17 1 17 23 34 23 34 5 35 5 61.6358 -118.4252 -116.601 63.338 3.971 -172.4551 -177.8004 5.7735 -178.5481 -0.2496 0.8903 -179.4231 2.1772 -177.7604 -178.0545 2.008 -127.5154 51.9243 52.7216 -127.8387 -1.8604 179.7403 177.9121 -0.4872 179.4422 0.2135 -0.6191 -179.8478 178.4099 -0.1224 -1.0429 -179.5752 -178.4409 1.5196 1.0084 -179.031 0.3204 -179.1076 178.7026 -0.7254 -0.9755 179.7678 178.2403 -1.0163 0.1096 -179.1197 178.6494 -0.5799 -0.0415 179.8127 179.9976 -0.1482 1.1258 -179.622 -179.4489 -0.1967 -60.5379 117.6573 116.0293 -65.7756 179.5428 -1.1745 1.1915 -179.5258 -0.7639 -178.9958 177.4495 -0.7824 -178.9604 0.9009 0.268 -179.8707 178.9269 -0.9346 -0.927 179.2115 -0.6285 179.411 -179.8976 0.1419 -0.4542 179.8739 179.5067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 617 A 594 A 594 958 617 88 88 2062.9005304507 35 35 35 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 -0.0411330478 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.866577 0.000000 5.918494 4.015124 0.000000 6.561383 3.306021 2.280286 0.000000 7.875098 2.624115 4.643217 4.406624 0.000000 6.039142 5.701847 3.170408 2.463369 6.732090 0.000000 6.871313 4.455029 2.841414 1.430828 5.828035 1.407317 0.000000 4.553460 6.114474 3.103960 2.918607 6.556543 1.486183 2.530055 0.000000 6.868311 6.834349 4.315824 3.725368 8.078802 1.401107 2.405626 2.503452 0.000000 8.246696 4.651403 3.845870 2.428472 6.521256 2.437696 1.393715 3.808250 2.780378 0.000000 4.024453 7.024884 3.417099 4.028529 7.311966 2.504648 3.643700 1.400019 3.091678 4.838064 0.000000 4.022276 6.006991 3.628208 3.030720 6.019486 2.513282 3.132628 1.401144 3.629972 4.457536 2.408889 0.000000 8.243766 6.966916 5.034729 4.213131 8.594976 2.434922 2.782725 3.790787 1.392762 2.409319 4.435889 4.821244 0.000000 8.856927 6.000948 4.847653 3.711002 7.906955 2.817933 2.415080 4.303596 2.414041 1.392743 5.163916 5.157819 1.394270 0.000000 6.084157 3.158662 1.233900 1.348542 3.800221 3.133847 2.453168 3.151175 4.440639 3.489310 3.893626 3.285673 5.088553 4.707582 0.000000 6.168098 2.745417 2.377377 2.415271 2.406483 4.475811 3.776500 4.234344 5.839178 4.746524 4.941498 3.924459 6.510754 6.053171 1.503003 0.000000 2.732149 7.727026 4.134833 4.946237 7.553620 3.790101 4.837609 2.431652 4.433075 6.116793 1.392898 2.790402 5.800909 6.527455 4.595849 5.317996 0.000000 2.730277 6.807139 4.312148 4.166807 6.300646 3.794840 4.461441 2.431475 4.825697 5.817133 2.790218 1.391647 6.101712 6.521461 4.089246 4.381345 2.427429 0.000000 1.768023 7.607350 4.511496 4.979630 7.064953 4.271501 5.146149 2.785589 5.131520 6.507547 2.395900 2.395461 6.495684 7.089164 4.656652 5.045152 1.390436 1.390736 0.000000 5.170258 4.022364 3.013927 3.438915 2.782665 5.054385 4.687501 4.392856 6.438487 5.841244 4.879466 3.841709 7.322929 7.071210 2.484347 1.396417 4.877631 3.830932 4.365733 0.000000 7.443094 1.771236 3.487388 3.165289 1.318699 5.522961 4.566024 5.490506 6.840133 5.246327 6.290984 5.132718 7.314395 6.624919 2.576241 1.396401 6.711461 5.631305 6.391323 2.378141 0.000000 5.759248 4.479289 4.332211 4.639614 2.400898 6.393784 5.965002 5.699601 7.787243 7.055062 6.169597 4.980914 8.652517 8.334953 3.766533 2.406272 6.000961 4.760562 5.305579 1.389341 2.709276 0.000000 7.125018 3.882976 4.963859 4.989227 1.342487 7.086558 6.405394 6.626104 8.478182 7.301539 7.244696 5.934646 9.176391 8.657241 4.239781 2.737164 7.235599 5.912937 6.586507 2.386569 2.275764 1.389347 0.000000 6.576290 7.790764 4.936011 4.602454 8.851036 2.145197 3.387671 2.692143 1.083959 3.864289 2.893716 3.838835 2.149374 3.395540 5.184439 6.543653 4.116164 4.831590 4.927746 6.966157 7.649102 8.311949 9.128302 0.000000 8.948577 3.986772 4.157373 2.623477 6.132897 3.411021 2.141541 4.669933 3.863971 1.083838 5.731786 5.155153 3.397560 2.158152 3.641104 4.690989 6.952883 6.481095 7.252367 5.933372 4.898945 7.031689 7.070126 4.947907 0.000000 6.960512 3.023308 3.162490 1.011999 4.065900 3.176185 2.102761 3.587054 4.385859 2.813807 4.812917 3.358143 4.771105 4.134380 2.033794 2.524621 5.633998 4.445012 5.458027 3.560508 2.941873 4.558751 4.722625 5.274691 2.761437 0.000000 4.873597 7.390921 3.621530 4.468559 7.929684 2.710282 3.862019 2.153677 2.913317 4.856372 1.083632 3.393678 4.139671 4.976611 4.323487 5.527803 2.141776 3.873761 3.376405 5.608334 6.835572 6.936544 7.959143 2.613991 5.789225 5.354758 0.000000 4.868078 5.587892 3.989545 2.741991 5.693586 2.727770 2.967737 2.156466 3.862341 4.165721 3.394253 1.082910 4.846120 4.968921 3.325106 3.828903 3.873257 2.137900 3.374054 3.934979 4.833322 4.968158 5.727846 4.256661 4.736682 2.755016 4.294791 0.000000 8.951341 7.996132 6.020580 5.297007 9.675592 3.411420 3.866597 4.650178 2.147735 3.394058 5.128550 5.711762 1.083895 2.154037 6.149435 7.584638 6.461776 6.936036 7.240488 8.373474 8.391527 9.712268 10.256892 2.470940 4.298678 5.840167 4.704805 5.776162 0.000000 9.940416 6.445854 5.737171 4.576011 8.562160 3.901532 3.395730 5.387085 3.398904 2.148862 6.225603 6.213493 2.156524 1.083631 5.579130 6.872515 7.597257 7.586104 8.172636 7.975549 7.295734 9.200809 9.414513 4.294290 2.486625 4.896262 5.977835 5.958895 2.489260 0.000000 2.872990 8.545369 4.774510 5.880321 8.322298 4.658344 5.733995 3.412917 5.137711 6.959620 2.155064 3.872990 6.475292 7.283529 5.412848 6.117986 1.082604 3.407359 2.154104 5.607013 7.512656 6.669542 7.944686 4.694390 7.809888 6.622917 2.471597 4.955839 7.039392 8.329059 0.000000 2.869676 7.031902 5.051142 4.694645 6.215266 4.665266 5.167615 3.412651 5.728527 6.490266 3.872627 2.153530 6.946384 7.274095 4.644135 4.628013 3.407098 1.082423 2.154200 3.920609 5.738083 4.575319 5.694487 5.774173 7.057321 4.762269 4.956172 2.466178 7.795709 8.311112 4.299778 0.000000 4.149119 4.889657 2.885860 3.600521 3.866381 4.680691 4.621843 3.764794 6.017295 5.904947 4.045402 3.245594 7.051940 7.008173 2.658108 2.146459 3.870231 3.017864 3.349840 1.083795 3.366979 2.159628 3.381920 6.398933 6.187715 3.909138 4.826235 3.609300 8.057645 7.986859 4.566543 3.242999 0.000000 5.372958 5.559965 5.081637 5.522016 3.370477 7.044676 6.779159 6.165899 8.419778 7.947156 6.491304 5.358327 9.387409 9.181594 4.641679 3.397196 6.089048 4.853689 5.259704 2.158711 3.790772 1.082243 2.150200 8.838475 8.001067 5.470754 7.308394 5.446556 10.425584 10.090749 6.666327 4.537473 2.511323 0.000000 7.775725 4.685128 6.029395 6.042458 2.062922 8.145914 7.463342 7.648012 9.540475 8.334566 8.246512 6.883145 10.238861 9.699356 5.322978 3.820132 8.148721 6.754647 7.416328 3.380163 3.238744 2.156822 1.083663 10.179851 8.058944 5.712597 8.985142 6.650201 11.320432 10.435626 8.825264 6.419612 4.297793 2.493861 0.000000 C18H12Cl2N2O 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 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6491,-3.4946,-.0688;-4.151,.7178,.105;-.489,.3453,1.7088;-.9148,1.2106,-.3575;-4.0559,-1.8785,-.2638;1.3745,2.099,-.1629;-.0108,2.317,-.2805;1.9576,.732,-.1618;2.2067,3.2205,-.0497;-.5326,3.6086,-.3258;2.822,.3318,.8642;1.6482,-.1852,-1.1747;1.6884,4.5126,-.0915;.3163,4.7095,-.2417;-1.0636,.2917,.6182;-1.9303,-.8874,.2753;3.3507,-.9564,.8972;2.1679,-1.4761,-1.1579;3.0073,-1.8478,-.1132;-1.3333,-2.1494,.2434;-3.3017,-.8341,.0178;-2.1055,-3.2637,-.0603;-3.4598,-3.0805,-.3108;3.2759,3.0701,.046;-1.6046,3.7412,-.4142;-1.4541,1.1002,-1.2067;3.0679,1.0247,1.6603;.9943,.1069,-1.987;2.3565,5.3628,-.0161;-.0939,5.7118,-.2812;4.0072,-1.261,1.7024;1.9205,-2.1783,-1.9435;-.2723,-2.24,.445;-1.6699,-4.2535,-.102;-4.0998,-3.9205,-.5536; 0.2425851 0.2005638 0.1162666 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= 594 RedAO= T EigKep= 1.40D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 9.59D-07 NBFU= 590 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= 610 609 610 610 610 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1798.61936152098 -1798.61936152111 -0.000000000138 -1798.61936152 2 1.792676151955e+03 -8.355676884566e+03 2.701512668486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774095868 LenY= 3773714562 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10781 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 3.92D+02 6.71D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 5.34D+01 8.70D-01. 105 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 3.65D-01 4.38D-02. 105 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 1.54D-03 3.32D-03. 105 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 5.57D-06 2.27D-04. 105 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.37D-08 9.58D-06. 56 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 2.16D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 2.94D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 689 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.304 -30.893 478.744 42.207 9.851 257.222 393.615 -36.367 496.309 53.651 12.663 287.829 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89110.700S 2022-01-12T05:25:22.000 -101.56541 -101.55881 -19.11628 -14.36103 -14.33862 -10.30318 -10.28632 -10.24175 -10.22800 -10.22661 -10.21821 -10.20941 -10.19913 -10.19609 -10.19362 -10.18845 -10.18838 -10.18583 -10.18580 -10.18395 -10.18232 -10.18143 -10.18055 -9.48039 -9.47345 -7.24479 -7.23784 -7.23541 -7.23480 -7.22842 -7.22805 -1.06565 -0.98537 -0.95609 -0.89856 -0.87284 -0.86706 -0.84421 -0.83458 -0.78162 -0.77551 -0.76392 -0.75509 -0.72528 -0.67975 -0.64278 -0.63823 -0.63383 -0.61926 -0.60455 -0.58351 -0.56553 -0.54288 -0.52180 -0.52034 -0.50504 -0.49053 -0.48418 -0.47126 -0.46333 -0.45963 -0.44767 -0.44221 -0.43710 -0.43517 -0.43255 -0.42426 -0.42251 -0.40295 -0.39432 -0.38882 -0.38250 -0.36984 -0.36086 -0.35581 -0.35428 -0.33976 -0.33459 -0.32229 -0.31807 -0.30407 -0.29827 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2.55862 2.56428 2.60532 2.62683 2.63398 2.64993 2.66581 2.67882 2.68245 2.69281 2.70485 2.71187 2.72117 2.72755 2.73859 2.74104 2.74922 2.75508 2.76129 2.76553 2.77133 2.77695 2.78006 2.78579 2.80014 2.81121 2.82678 2.83318 2.83733 2.83898 2.85046 2.85605 2.86192 2.87271 2.88207 2.88639 2.89358 2.90037 2.90349 2.92024 2.93261 2.94261 2.95918 2.98611 2.99362 3.01391 3.03469 3.04659 3.05876 3.07700 3.10989 3.11870 3.15925 3.18223 3.18360 3.20975 3.22147 3.24523 3.26789 3.27391 3.34323 3.35462 3.38143 3.38896 3.39292 3.41309 3.45576 3.49070 3.50530 3.51853 3.53330 3.53778 3.56900 3.60287 3.62582 3.63518 3.65355 3.69841 3.75873 3.85591 3.91598 3.92637 3.96914 3.99607 4.02341 4.03828 4.04316 4.04929 4.09933 4.15184 4.15695 4.18133 4.20171 4.39215 4.43108 4.44861 4.82779 4.84448 4.85765 5.03918 5.15544 5.19807 5.26157 5.80490 9.78318 9.80874 23.54690 23.63509 23.69642 23.86194 23.88037 23.92893 23.94919 23.96653 23.97188 23.99069 24.02612 24.05806 24.07760 24.09310 24.10129 24.13207 24.17175 24.18845 25.87794 25.89302 26.14321 26.25448 26.67959 26.68485 35.63691 35.64617 50.02939 215.77641 215.80843 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 28 29 30 31 32 33 34 35 Cl Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.351423 0.545383 -0.376811 -0.077012 0.009376 0.817037 -0.038934 0.733707 -0.524622 -0.140004 -0.496344 -0.555437 -0.326939 -0.386341 -1.494025 2.391411 -0.961648 -0.540315 0.676331 0.265617 -1.726856 -0.382914 -0.111915 0.166222 0.173650 0.360457 0.168995 0.172979 0.169047 0.171094 0.185029 0.179032 0.232719 0.184419 0.186191 -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 19 20 21 22 23 Cl Cl O N N C C C C C C C C C C C C C C C C C C 0.351423 0.545383 -0.376811 0.283445 0.009376 0.817037 -0.038934 0.733707 -0.358400 0.033646 -0.327349 -0.382458 -0.157892 -0.215247 -1.494025 2.391411 -0.776620 -0.361283 0.676331 0.498336 -1.726856 -0.198494 0.074277 0.00000 6.63916630e-01 2.95393896e-01 -1.93396346e+00 3.63304377e+02 -3.08927434e+01 4.78744339e+02 4.22065419e+01 9.85137785e+00 2.57222470e+02 -9.5922 -5.2339 -0.0005 0.0006 0.0011 4.2388 17.7934 25.6364 49.1265 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8634 25.4734 49.0715 51.9444 73.3928 85.3366 94.7200 115.3626 124.5088 164.0745 186.0205 214.8507 248.1255 280.1532 294.8709 316.4415 353.3358 371.9881 398.4826 420.6511 429.3713 448.1466 481.3847 486.7768 491.2431 500.7062 539.6108 559.2467 567.9284 617.9165 641.1748 657.5822 665.8465 731.7437 737.3606 748.1379 762.5213 770.7053 772.4644 777.3603 826.1105 838.2027 846.7960 858.6999 883.4867 929.3443 972.3540 977.7370 983.6631 990.5619 1009.2145 1014.3468 1017.7037 1034.8084 1066.4836 1072.7917 1080.7724 1093.4621 1128.2633 1137.8258 1142.8749 1164.6338 1182.2713 1205.7803 1234.2729 1257.1219 1277.4501 1288.9161 1298.1880 1311.7815 1316.9501 1328.5862 1330.8138 1419.6956 1425.6297 1465.9107 1475.1882 1505.1566 1523.4749 1530.0596 1594.5108 1597.1739 1612.8672 1620.3100 1627.2030 1633.5351 1649.1723 3174.0483 3181.8786 3185.1593 3188.4390 3189.3766 3190.0369 3193.8623 3199.1831 3203.0943 3205.2870 3213.3773 3588.0080 9.3320 9.4497 8.0817 4.7390 5.8442 5.3648 5.4164 7.5555 7.5193 6.7895 6.9915 7.3981 7.4187 7.8985 6.1025 6.2580 4.7673 4.7360 6.0269 2.9635 9.5968 5.9344 4.0253 3.0736 2.3672 2.0729 4.6948 3.8592 3.3282 6.0544 6.8262 7.1445 7.2593 4.4394 4.2905 4.5427 5.1338 2.3641 2.3043 2.8395 1.7639 1.2490 1.7622 3.7757 1.5855 4.2208 1.3599 1.4461 1.3767 1.3602 1.3210 1.3897 6.3539 4.2618 2.4505 5.0061 3.3721 2.6395 1.7005 1.4010 1.5111 2.3214 1.0991 1.1267 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C18H12Cl2N2O)] 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 0 0 0 0 0 0 0 0 331.1113999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF #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 boscalid CONF8 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 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 594 A 594 958 617 88 88 2062.9005304507 35 35 35 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 -0.0411330478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.866577 0.000000 5.918494 4.015124 0.000000 6.561383 3.306021 2.280286 0.000000 7.875098 2.624115 4.643217 4.406624 0.000000 6.039142 5.701847 3.170408 2.463369 6.732090 0.000000 6.871313 4.455029 2.841414 1.430828 5.828035 1.407317 0.000000 4.553460 6.114474 3.103960 2.918607 6.556543 1.486183 2.530055 0.000000 6.868311 6.834349 4.315824 3.725368 8.078802 1.401107 2.405626 2.503452 0.000000 8.246696 4.651403 3.845870 2.428472 6.521256 2.437696 1.393715 3.808250 2.780378 0.000000 4.024453 7.024884 3.417099 4.028529 7.311966 2.504648 3.643700 1.400019 3.091678 4.838064 0.000000 4.022276 6.006991 3.628208 3.030720 6.019486 2.513282 3.132628 1.401144 3.629972 4.457536 2.408889 0.000000 8.243766 6.966916 5.034729 4.213131 8.594976 2.434922 2.782725 3.790787 1.392762 2.409319 4.435889 4.821244 0.000000 8.856927 6.000948 4.847653 3.711002 7.906955 2.817933 2.415080 4.303596 2.414041 1.392743 5.163916 5.157819 1.394270 0.000000 6.084157 3.158662 1.233900 1.348542 3.800221 3.133847 2.453168 3.151175 4.440639 3.489310 3.893626 3.285673 5.088553 4.707582 0.000000 6.168098 2.745417 2.377377 2.415271 2.406483 4.475811 3.776500 4.234344 5.839178 4.746524 4.941498 3.924459 6.510754 6.053171 1.503003 0.000000 2.732149 7.727026 4.134833 4.946237 7.553620 3.790101 4.837609 2.431652 4.433075 6.116793 1.392898 2.790402 5.800909 6.527455 4.595849 5.317996 0.000000 2.730277 6.807139 4.312148 4.166807 6.300646 3.794840 4.461441 2.431475 4.825697 5.817133 2.790218 1.391647 6.101712 6.521461 4.089246 4.381345 2.427429 0.000000 1.768023 7.607350 4.511496 4.979630 7.064953 4.271501 5.146149 2.785589 5.131520 6.507547 2.395900 2.395461 6.495684 7.089164 4.656652 5.045152 1.390436 1.390736 0.000000 5.170258 4.022364 3.013927 3.438915 2.782665 5.054385 4.687501 4.392856 6.438487 5.841244 4.879466 3.841709 7.322929 7.071210 2.484347 1.396417 4.877631 3.830932 4.365733 0.000000 7.443094 1.771236 3.487388 3.165289 1.318699 5.522961 4.566024 5.490506 6.840133 5.246327 6.290984 5.132718 7.314395 6.624919 2.576241 1.396401 6.711461 5.631305 6.391323 2.378141 0.000000 5.759248 4.479289 4.332211 4.639614 2.400898 6.393784 5.965002 5.699601 7.787243 7.055062 6.169597 4.980914 8.652517 8.334953 3.766533 2.406272 6.000961 4.760562 5.305579 1.389341 2.709276 0.000000 7.125018 3.882976 4.963859 4.989227 1.342487 7.086558 6.405394 6.626104 8.478182 7.301539 7.244696 5.934646 9.176391 8.657241 4.239781 2.737164 7.235599 5.912937 6.586507 2.386569 2.275764 1.389347 0.000000 6.576290 7.790764 4.936011 4.602454 8.851036 2.145197 3.387671 2.692143 1.083959 3.864289 2.893716 3.838835 2.149374 3.395540 5.184439 6.543653 4.116164 4.831590 4.927746 6.966157 7.649102 8.311949 9.128302 0.000000 8.948577 3.986772 4.157373 2.623477 6.132897 3.411021 2.141541 4.669933 3.863971 1.083838 5.731786 5.155153 3.397560 2.158152 3.641104 4.690989 6.952883 6.481095 7.252367 5.933372 4.898945 7.031689 7.070126 4.947907 0.000000 6.960512 3.023308 3.162490 1.011999 4.065900 3.176185 2.102761 3.587054 4.385859 2.813807 4.812917 3.358143 4.771105 4.134380 2.033794 2.524621 5.633998 4.445012 5.458027 3.560508 2.941873 4.558751 4.722625 5.274691 2.761437 0.000000 4.873597 7.390921 3.621530 4.468559 7.929684 2.710282 3.862019 2.153677 2.913317 4.856372 1.083632 3.393678 4.139671 4.976611 4.323487 5.527803 2.141776 3.873761 3.376405 5.608334 6.835572 6.936544 7.959143 2.613991 5.789225 5.354758 0.000000 4.868078 5.587892 3.989545 2.741991 5.693586 2.727770 2.967737 2.156466 3.862341 4.165721 3.394253 1.082910 4.846120 4.968921 3.325106 3.828903 3.873257 2.137900 3.374054 3.934979 4.833322 4.968158 5.727846 4.256661 4.736682 2.755016 4.294791 0.000000 8.951341 7.996132 6.020580 5.297007 9.675592 3.411420 3.866597 4.650178 2.147735 3.394058 5.128550 5.711762 1.083895 2.154037 6.149435 7.584638 6.461776 6.936036 7.240488 8.373474 8.391527 9.712268 10.256892 2.470940 4.298678 5.840167 4.704805 5.776162 0.000000 9.940416 6.445854 5.737171 4.576011 8.562160 3.901532 3.395730 5.387085 3.398904 2.148862 6.225603 6.213493 2.156524 1.083631 5.579130 6.872515 7.597257 7.586104 8.172636 7.975549 7.295734 9.200809 9.414513 4.294290 2.486625 4.896262 5.977835 5.958895 2.489260 0.000000 2.872990 8.545369 4.774510 5.880321 8.322298 4.658344 5.733995 3.412917 5.137711 6.959620 2.155064 3.872990 6.475292 7.283529 5.412848 6.117986 1.082604 3.407359 2.154104 5.607013 7.512656 6.669542 7.944686 4.694390 7.809888 6.622917 2.471597 4.955839 7.039392 8.329059 0.000000 2.869676 7.031902 5.051142 4.694645 6.215266 4.665266 5.167615 3.412651 5.728527 6.490266 3.872627 2.153530 6.946384 7.274095 4.644135 4.628013 3.407098 1.082423 2.154200 3.920609 5.738083 4.575319 5.694487 5.774173 7.057321 4.762269 4.956172 2.466178 7.795709 8.311112 4.299778 0.000000 4.149119 4.889657 2.885860 3.600521 3.866381 4.680691 4.621843 3.764794 6.017295 5.904947 4.045402 3.245594 7.051940 7.008173 2.658108 2.146459 3.870231 3.017864 3.349840 1.083795 3.366979 2.159628 3.381920 6.398933 6.187715 3.909138 4.826235 3.609300 8.057645 7.986859 4.566543 3.242999 0.000000 5.372958 5.559965 5.081637 5.522016 3.370477 7.044676 6.779159 6.165899 8.419778 7.947156 6.491304 5.358327 9.387409 9.181594 4.641679 3.397196 6.089048 4.853689 5.259704 2.158711 3.790772 1.082243 2.150200 8.838475 8.001067 5.470754 7.308394 5.446556 10.425584 10.090749 6.666327 4.537473 2.511323 0.000000 7.775725 4.685128 6.029395 6.042458 2.062922 8.145914 7.463342 7.648012 9.540475 8.334566 8.246512 6.883145 10.238861 9.699356 5.322978 3.820132 8.148721 6.754647 7.416328 3.380163 3.238744 2.156822 1.083663 10.179851 8.058944 5.712597 8.985142 6.650201 11.320432 10.435626 8.825264 6.419612 4.297793 2.493861 0.000000 C18H12Cl2N2O 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 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6491,-3.4946,-.0688;-4.151,.7178,.105;-.489,.3453,1.7088;-.9148,1.2106,-.3575;-4.0559,-1.8785,-.2638;1.3745,2.099,-.1629;-.0108,2.317,-.2805;1.9576,.732,-.1618;2.2067,3.2205,-.0497;-.5326,3.6086,-.3258;2.822,.3318,.8642;1.6482,-.1852,-1.1747;1.6884,4.5126,-.0915;.3163,4.7095,-.2417;-1.0636,.2917,.6182;-1.9303,-.8874,.2753;3.3507,-.9564,.8972;2.1679,-1.4761,-1.1579;3.0073,-1.8478,-.1132;-1.3333,-2.1494,.2434;-3.3017,-.8341,.0178;-2.1055,-3.2637,-.0603;-3.4598,-3.0805,-.3108;3.2759,3.0701,.046;-1.6046,3.7412,-.4142;-1.4541,1.1002,-1.2067;3.0679,1.0247,1.6603;.9943,.1069,-1.987;2.3565,5.3628,-.0161;-.0939,5.7118,-.2812;4.0072,-1.261,1.7024;1.9205,-2.1783,-1.9435;-.2723,-2.24,.445;-1.6699,-4.2535,-.102;-4.0998,-3.9205,-.5536; 0.2425851 0.2005638 0.1162666 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= 594 RedAO= T EigKep= 1.40D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 9.59D-07 NBFU= 590 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= 610 609 610 610 610 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1798.61936152115 -1798.61936152 1 1.792676151953e+03 -8.355676883592e+03 2.701512667515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774095868 LenY= 3773714562 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. PT870.200S 2022-01-12T05:26:21.000 -101.56541 -101.55881 -19.11628 -14.36103 -14.33862 -10.30318 -10.28632 -10.24175 -10.22800 -10.22661 -10.21821 -10.20941 -10.19913 -10.19609 -10.19362 -10.18845 -10.18838 -10.18583 -10.18580 -10.18395 -10.18232 -10.18143 -10.18055 -9.48039 -9.47345 -7.24479 -7.23784 -7.23541 -7.23480 -7.22842 -7.22805 -1.06565 -0.98537 -0.95609 -0.89856 -0.87284 -0.86706 -0.84421 -0.83458 -0.78162 -0.77551 -0.76392 -0.75509 -0.72528 -0.67975 -0.64278 -0.63823 -0.63383 -0.61926 -0.60455 -0.58351 -0.56553 -0.54288 -0.52180 -0.52034 -0.50504 -0.49053 -0.48418 -0.47126 -0.46333 -0.45963 -0.44767 -0.44221 -0.43710 -0.43517 -0.43255 -0.42426 -0.42251 -0.40295 -0.39432 -0.38882 -0.38250 -0.36984 -0.36086 -0.35581 -0.35428 -0.33976 -0.33459 -0.32229 -0.31807 -0.30407 -0.29827 -0.28648 -0.27638 -0.27177 -0.26841 -0.25870 -0.24040 -0.05665 -0.04865 -0.04153 -0.02940 -0.02618 -0.00745 -0.00132 -0.00014 0.00601 0.00894 0.01481 0.01768 0.02689 0.02982 0.03467 0.03918 0.04411 0.04689 0.04883 0.05325 0.05725 0.06198 0.06421 0.06974 0.07283 0.07505 0.07625 0.08792 0.09157 0.09380 0.09717 0.10015 0.10519 0.10754 0.10809 0.10916 0.11326 0.11744 0.12047 0.12772 0.12808 0.13177 0.13227 0.13560 0.14050 0.14107 0.14373 0.15002 0.15149 0.15654 0.15711 0.16448 0.16753 0.16830 0.17275 0.17599 0.17756 0.18481 0.18692 0.18706 0.19068 0.19332 0.19542 0.19793 0.19926 0.20148 0.20719 0.20879 0.21231 0.21516 0.21638 0.21859 0.22153 0.22285 0.22351 0.22591 0.22965 0.23234 0.23668 0.23969 0.24141 0.24405 0.24642 0.25032 0.25323 0.25498 0.25756 0.26100 0.26838 0.26877 0.27009 0.27509 0.27637 0.27907 0.28433 0.28574 0.28694 0.29100 0.29588 0.29971 0.30129 0.30625 0.30961 0.31139 0.31371 0.31645 0.31838 0.32380 0.32485 0.32866 0.33024 0.33480 0.34072 0.34306 0.35090 0.35493 0.35878 0.36448 0.37042 0.37592 0.38038 0.38090 0.38582 0.39598 0.40664 0.42292 0.44365 0.44929 0.45658 0.45881 0.46510 0.47550 0.48664 0.49050 0.49211 0.49827 0.50472 0.52100 0.52809 0.53327 0.53697 0.54421 0.54668 0.55233 0.55850 0.56391 0.56766 0.57352 0.57924 0.58448 0.59521 0.59625 0.60306 0.60605 0.60863 0.61406 0.61977 0.62285 0.62333 0.63315 0.63568 0.64834 0.65325 0.65722 0.66009 0.66787 0.67026 0.67442 0.68180 0.68670 0.69396 0.69905 0.70579 0.70639 0.71026 0.71636 0.72200 0.72480 0.73068 0.73470 0.73821 0.74350 0.75302 0.75455 0.75802 0.76869 0.78710 0.78932 0.79732 0.80008 0.80269 0.81259 0.82383 0.82767 0.83271 0.83739 0.84077 0.84734 0.85309 0.85599 0.85834 0.86561 0.87046 0.87518 0.87701 0.88646 0.88707 0.89437 0.89983 0.90293 0.91387 0.91623 0.92349 0.92678 0.92928 0.93825 0.94913 0.95398 0.95601 0.95777 0.97018 0.97786 0.98863 0.99260 0.99762 0.99891 1.00588 1.01516 1.02048 1.03789 1.04417 1.04904 1.05444 1.05608 1.06645 1.07826 1.08274 1.08776 1.09445 1.10614 1.11303 1.12639 1.13348 1.14350 1.14695 1.15684 1.18259 1.19855 1.20859 1.21789 1.22735 1.24489 1.26968 1.27927 1.29240 1.29677 1.30667 1.31353 1.32967 1.33496 1.34828 1.36131 1.38775 1.39451 1.40380 1.44781 1.47114 1.49110 1.50107 1.51171 1.52243 1.52564 1.53160 1.54028 1.54380 1.54937 1.55692 1.56831 1.56946 1.57342 1.57932 1.58145 1.58751 1.61042 1.61586 1.62423 1.63231 1.64855 1.66166 1.66645 1.67895 1.69053 1.69402 1.69903 1.71738 1.72663 1.73890 1.74399 1.75019 1.75485 1.76017 1.76802 1.78309 1.80109 1.80689 1.81680 1.82465 1.84666 1.86096 1.86629 1.87771 1.89028 1.90133 1.91632 1.91900 1.92865 1.93360 1.94121 1.94476 1.95189 1.95610 1.96638 1.97653 1.98195 1.98889 1.99834 2.00483 2.00828 2.02058 2.02545 2.04368 2.05151 2.06028 2.07419 2.07619 2.09365 2.10251 2.12127 2.12362 2.14223 2.16631 2.18119 2.20088 2.22666 2.24568 2.26329 2.27725 2.28647 2.29098 2.30716 2.31634 2.32752 2.35570 2.37377 2.39457 2.40150 2.40815 2.41804 2.42523 2.43588 2.44442 2.45907 2.45995 2.48286 2.49101 2.52459 2.52727 2.55862 2.56428 2.60532 2.62683 2.63398 2.64993 2.66581 2.67882 2.68245 2.69281 2.70485 2.71187 2.72117 2.72755 2.73859 2.74104 2.74922 2.75508 2.76129 2.76553 2.77133 2.77695 2.78006 2.78579 2.80014 2.81121 2.82678 2.83318 2.83733 2.83898 2.85046 2.85605 2.86192 2.87271 2.88207 2.88639 2.89358 2.90037 2.90349 2.92024 2.93261 2.94261 2.95918 2.98611 2.99362 3.01391 3.03469 3.04659 3.05876 3.07700 3.10989 3.11870 3.15925 3.18223 3.18360 3.20975 3.22147 3.24523 3.26789 3.27391 3.34323 3.35462 3.38143 3.38896 3.39292 3.41309 3.45576 3.49070 3.50530 3.51853 3.53330 3.53778 3.56900 3.60287 3.62582 3.63518 3.65355 3.69841 3.75873 3.85591 3.91598 3.92637 3.96914 3.99607 4.02341 4.03828 4.04316 4.04929 4.09933 4.15184 4.15695 4.18133 4.20171 4.39215 4.43108 4.44861 4.82779 4.84448 4.85765 5.03918 5.15544 5.19807 5.26157 5.80490 9.78318 9.80874 23.54690 23.63509 23.69642 23.86194 23.88037 23.92893 23.94919 23.96653 23.97188 23.99069 24.02612 24.05806 24.07760 24.09310 24.10129 24.13207 24.17175 24.18845 25.87794 25.89302 26.14321 26.25448 26.67959 26.68485 35.63691 35.64617 50.02939 215.77641 215.80843 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 28 29 30 31 32 33 34 35 Cl Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.351423 0.545383 -0.376811 -0.077012 0.009376 0.817037 -0.038934 0.733707 -0.524622 -0.140004 -0.496344 -0.555437 -0.326939 -0.386341 -1.494025 2.391411 -0.961648 -0.540315 0.676331 0.265617 -1.726856 -0.382914 -0.111915 0.166222 0.173650 0.360457 0.168995 0.172979 0.169047 0.171094 0.185028 0.179032 0.232719 0.184419 0.186191 -0.00000 1.6875 0.7508 -4.9156 5.2512 -163.2075 -121.7418 -151.9253 11.2479 8.3980 -1.1300 -17.5827 23.8831 -6.3004 11.2479 8.3980 -1.1300 86.9020 29.4242 -16.9576 -51.0646 43.2928 24.1558 6.2891 -15.8889 -10.0066 4.1402 -6686.8953 -4519.6355 -522.1739 33.4219 84.7454 230.1836 20.4532 29.7083 9.5650 -1774.3656 -1084.3187 -1022.3127 1.8417 40.9652 -47.3098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-01-12T00:00:00.000 0 Wavefunction boscalid CONF8water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1798.6193615 RMSD=2.932e-09 Dipole=-0.0439792,-0.7230207,-1.9348293 Quadrupole=3.223537,1.5617063,-4.7852433,-17.4506097,-3.7021663,-5.2523635 PG=C01 [X(C18H12Cl2N2O1)] 0 -4.795687426 -1.447634042 -0.064532682 0 2.7070940261 3.2692932789 0.2094277254 0 0.559523385 0.2645494758 1.784443423 0 1.5496485777 0.2096748594 -0.2689306908 0 0.4052496602 4.46436736 -0.189686833 0 1.1937817681 -2.2204730607 -0.0793878267 0 2.0668335894 -1.1217859517 -0.1852573776 0 -0.2830786924 -2.0552969318 -0.0978162235 0 1.7589432319 -3.4968707791 0.0410419419 0 3.448420163 -1.3032475627 -0.2123040352 0 -1.0703833612 -2.611006764 0.9177579065 0 -0.9157846599 -1.334354065 -1.119152668 0 3.1392048206 -3.68156161 0.0175402564 0 3.987846963 -2.584054271 -0.1212834604 0 0.8100276288 0.7913001801 0.6971115966 0 0.2147654454 2.1261339101 0.3465404221 0 -2.4523234366 -2.4372472321 0.9324366364 0 -2.2953700521 -1.1515300042 -1.1205383299 0 -3.0458211986 -1.6994685641 -0.0857758088 0 -1.1770566218 2.2275407362 0.2962519252 0 0.939486483 3.2937531038 0.0987902833 0 -1.7629848068 3.4482013678 -0.0151044898 0 -0.9337110536 4.5369262175 -0.254415397 0 1.1005778609 -4.3535975474 0.1278846044 0 4.0925217837 -0.4352204709 -0.2920903661 0 1.7301043036 0.7335873975 -1.1157440634 0 -0.5987947732 -3.1661400916 1.7200604045 0 -0.3289888046 -0.9088113144 -1.9236883246 0 3.5494749866 -4.681564229 0.098166749 0 5.0625953167 -2.7201899681 -0.1465675459 0 -3.0511960966 -2.8588542981 1.7297015545 0 -2.7744993087 -0.5903964544 -1.9125000855 0 -1.7807378854 1.348462455 0.4896464162 0 -2.8383795633 3.5561229377 -0.0710447644 0 -1.3467416799 5.5075630293 -0.5026006854 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C18H12Cl2N2O)] 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 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7957,-1.4476,-.0645;2.7071,3.2693,.2094;.5595,.2645,1.7844;1.5496,.2097,-.2689;.4052,4.4644,-.1897;1.1938,-2.2205,-.0794;2.0668,-1.1218,-.1853;-.2831,-2.0553,-.0978;1.7589,-3.4969,.041;3.4484,-1.3032,-.2123;-1.0704,-2.611,.9178;-.9158,-1.3344,-1.1192;3.1392,-3.6816,.0175;3.9878,-2.5841,-.1213;.81,.7913,.6971;.2148,2.1261,.3465;-2.4523,-2.4372,.9324;-2.2954,-1.1515,-1.1205;-3.0458,-1.6995,-.0858;-1.1771,2.2275,.2963;.9395,3.2938,.0988;-1.763,3.4482,-.0151;-.9337,4.5369,-.2544;1.1006,-4.3536,.1279;4.0925,-.4352,-.2921;1.7301,.7336,-1.1157;-.5988,-3.1661,1.7201;-.329,-.9088,-1.9237;3.5495,-4.6816,.0982;5.0626,-2.7202,-.1466;-3.0512,-2.8589,1.7297;-2.7745,-.5904,-1.9125;-1.7807,1.3485,.4896;-2.8384,3.5561,-.071;-1.3467,5.5076,-.5026; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF #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 boscalid CONF8 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 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 594 A 594 958 617 88 88 2062.9005304507 35 35 35 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 -0.0411330478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.866577 0.000000 5.918494 4.015124 0.000000 6.561383 3.306021 2.280286 0.000000 7.875098 2.624115 4.643217 4.406624 0.000000 6.039142 5.701847 3.170408 2.463369 6.732090 0.000000 6.871313 4.455029 2.841414 1.430828 5.828035 1.407317 0.000000 4.553460 6.114474 3.103960 2.918607 6.556543 1.486183 2.530055 0.000000 6.868311 6.834349 4.315824 3.725368 8.078802 1.401107 2.405626 2.503452 0.000000 8.246696 4.651403 3.845870 2.428472 6.521256 2.437696 1.393715 3.808250 2.780378 0.000000 4.024453 7.024884 3.417099 4.028529 7.311966 2.504648 3.643700 1.400019 3.091678 4.838064 0.000000 4.022276 6.006991 3.628208 3.030720 6.019486 2.513282 3.132628 1.401144 3.629972 4.457536 2.408889 0.000000 8.243766 6.966916 5.034729 4.213131 8.594976 2.434922 2.782725 3.790787 1.392762 2.409319 4.435889 4.821244 0.000000 8.856927 6.000948 4.847653 3.711002 7.906955 2.817933 2.415080 4.303596 2.414041 1.392743 5.163916 5.157819 1.394270 0.000000 6.084157 3.158662 1.233900 1.348542 3.800221 3.133847 2.453168 3.151175 4.440639 3.489310 3.893626 3.285673 5.088553 4.707582 0.000000 6.168098 2.745417 2.377377 2.415271 2.406483 4.475811 3.776500 4.234344 5.839178 4.746524 4.941498 3.924459 6.510754 6.053171 1.503003 0.000000 2.732149 7.727026 4.134833 4.946237 7.553620 3.790101 4.837609 2.431652 4.433075 6.116793 1.392898 2.790402 5.800909 6.527455 4.595849 5.317996 0.000000 2.730277 6.807139 4.312148 4.166807 6.300646 3.794840 4.461441 2.431475 4.825697 5.817133 2.790218 1.391647 6.101712 6.521461 4.089246 4.381345 2.427429 0.000000 1.768023 7.607350 4.511496 4.979630 7.064953 4.271501 5.146149 2.785589 5.131520 6.507547 2.395900 2.395461 6.495684 7.089164 4.656652 5.045152 1.390436 1.390736 0.000000 5.170258 4.022364 3.013927 3.438915 2.782665 5.054385 4.687501 4.392856 6.438487 5.841244 4.879466 3.841709 7.322929 7.071210 2.484347 1.396417 4.877631 3.830932 4.365733 0.000000 7.443094 1.771236 3.487388 3.165289 1.318699 5.522961 4.566024 5.490506 6.840133 5.246327 6.290984 5.132718 7.314395 6.624919 2.576241 1.396401 6.711461 5.631305 6.391323 2.378141 0.000000 5.759248 4.479289 4.332211 4.639614 2.400898 6.393784 5.965002 5.699601 7.787243 7.055062 6.169597 4.980914 8.652517 8.334953 3.766533 2.406272 6.000961 4.760562 5.305579 1.389341 2.709276 0.000000 7.125018 3.882976 4.963859 4.989227 1.342487 7.086558 6.405394 6.626104 8.478182 7.301539 7.244696 5.934646 9.176391 8.657241 4.239781 2.737164 7.235599 5.912937 6.586507 2.386569 2.275764 1.389347 0.000000 6.576290 7.790764 4.936011 4.602454 8.851036 2.145197 3.387671 2.692143 1.083959 3.864289 2.893716 3.838835 2.149374 3.395540 5.184439 6.543653 4.116164 4.831590 4.927746 6.966157 7.649102 8.311949 9.128302 0.000000 8.948577 3.986772 4.157373 2.623477 6.132897 3.411021 2.141541 4.669933 3.863971 1.083838 5.731786 5.155153 3.397560 2.158152 3.641104 4.690989 6.952883 6.481095 7.252367 5.933372 4.898945 7.031689 7.070126 4.947907 0.000000 6.960512 3.023308 3.162490 1.011999 4.065900 3.176185 2.102761 3.587054 4.385859 2.813807 4.812917 3.358143 4.771105 4.134380 2.033794 2.524621 5.633998 4.445012 5.458027 3.560508 2.941873 4.558751 4.722625 5.274691 2.761437 0.000000 4.873597 7.390921 3.621530 4.468559 7.929684 2.710282 3.862019 2.153677 2.913317 4.856372 1.083632 3.393678 4.139671 4.976611 4.323487 5.527803 2.141776 3.873761 3.376405 5.608334 6.835572 6.936544 7.959143 2.613991 5.789225 5.354758 0.000000 4.868078 5.587892 3.989545 2.741991 5.693586 2.727770 2.967737 2.156466 3.862341 4.165721 3.394253 1.082910 4.846120 4.968921 3.325106 3.828903 3.873257 2.137900 3.374054 3.934979 4.833322 4.968158 5.727846 4.256661 4.736682 2.755016 4.294791 0.000000 8.951341 7.996132 6.020580 5.297007 9.675592 3.411420 3.866597 4.650178 2.147735 3.394058 5.128550 5.711762 1.083895 2.154037 6.149435 7.584638 6.461776 6.936036 7.240488 8.373474 8.391527 9.712268 10.256892 2.470940 4.298678 5.840167 4.704805 5.776162 0.000000 9.940416 6.445854 5.737171 4.576011 8.562160 3.901532 3.395730 5.387085 3.398904 2.148862 6.225603 6.213493 2.156524 1.083631 5.579130 6.872515 7.597257 7.586104 8.172636 7.975549 7.295734 9.200809 9.414513 4.294290 2.486625 4.896262 5.977835 5.958895 2.489260 0.000000 2.872990 8.545369 4.774510 5.880321 8.322298 4.658344 5.733995 3.412917 5.137711 6.959620 2.155064 3.872990 6.475292 7.283529 5.412848 6.117986 1.082604 3.407359 2.154104 5.607013 7.512656 6.669542 7.944686 4.694390 7.809888 6.622917 2.471597 4.955839 7.039392 8.329059 0.000000 2.869676 7.031902 5.051142 4.694645 6.215266 4.665266 5.167615 3.412651 5.728527 6.490266 3.872627 2.153530 6.946384 7.274095 4.644135 4.628013 3.407098 1.082423 2.154200 3.920609 5.738083 4.575319 5.694487 5.774173 7.057321 4.762269 4.956172 2.466178 7.795709 8.311112 4.299778 0.000000 4.149119 4.889657 2.885860 3.600521 3.866381 4.680691 4.621843 3.764794 6.017295 5.904947 4.045402 3.245594 7.051940 7.008173 2.658108 2.146459 3.870231 3.017864 3.349840 1.083795 3.366979 2.159628 3.381920 6.398933 6.187715 3.909138 4.826235 3.609300 8.057645 7.986859 4.566543 3.242999 0.000000 5.372958 5.559965 5.081637 5.522016 3.370477 7.044676 6.779159 6.165899 8.419778 7.947156 6.491304 5.358327 9.387409 9.181594 4.641679 3.397196 6.089048 4.853689 5.259704 2.158711 3.790772 1.082243 2.150200 8.838475 8.001067 5.470754 7.308394 5.446556 10.425584 10.090749 6.666327 4.537473 2.511323 0.000000 7.775725 4.685128 6.029395 6.042458 2.062922 8.145914 7.463342 7.648012 9.540475 8.334566 8.246512 6.883145 10.238861 9.699356 5.322978 3.820132 8.148721 6.754647 7.416328 3.380163 3.238744 2.156822 1.083663 10.179851 8.058944 5.712597 8.985142 6.650201 11.320432 10.435626 8.825264 6.419612 4.297793 2.493861 0.000000 C18H12Cl2N2O 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 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6491,-3.4946,-.0688;-4.151,.7178,.105;-.489,.3453,1.7088;-.9148,1.2106,-.3575;-4.0559,-1.8785,-.2638;1.3745,2.099,-.1629;-.0108,2.317,-.2805;1.9576,.732,-.1618;2.2067,3.2205,-.0497;-.5326,3.6086,-.3258;2.822,.3318,.8642;1.6482,-.1852,-1.1747;1.6884,4.5126,-.0915;.3163,4.7095,-.2417;-1.0636,.2917,.6182;-1.9303,-.8874,.2753;3.3507,-.9564,.8972;2.1679,-1.4761,-1.1579;3.0073,-1.8478,-.1132;-1.3333,-2.1494,.2434;-3.3017,-.8341,.0178;-2.1055,-3.2637,-.0603;-3.4598,-3.0805,-.3108;3.2759,3.0701,.046;-1.6046,3.7412,-.4142;-1.4541,1.1002,-1.2067;3.0679,1.0247,1.6603;.9943,.1069,-1.987;2.3565,5.3628,-.0161;-.0939,5.7118,-.2812;4.0072,-1.261,1.7024;1.9205,-2.1783,-1.9435;-.2723,-2.24,.445;-1.6699,-4.2535,-.102;-4.0998,-3.9205,-.5536; 0.2425851 0.2005638 0.1162666 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= 594 RedAO= T EigKep= 1.40D-06 NBF= 594 NBsUse= 590 1.00D-06 EigRej= 9.59D-07 NBFU= 590 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= 610 609 610 610 610 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1798.61936152115 -1798.61936152 1 1.792676151954e+03 -8.355676883592e+03 2.701512667515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774095868 LenY= 3773714562 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 4.4424 279.09 0.0204 0.000 88 89 0.68976 88 90 -0.11990 -1798.45610534 2 Singlet-A 4.6579 266.18 0.1575 0.000 88 89 0.12849 88 90 0.68181 3 Singlet-A 4.8140 257.55 0.0440 0.000 87 89 0.26135 87 90 -0.31617 87 91 -0.18874 88 91 0.43526 88 92 0.21743 88 93 -0.19002 4 Singlet-A 4.8923 253.43 0.0231 0.000 85 90 -0.10041 85 91 -0.11169 86 90 -0.24706 86 91 -0.14870 87 90 -0.13585 87 91 -0.10076 88 91 -0.23787 88 92 0.46106 88 93 0.23615 5 Singlet-A 4.9202 251.99 0.0839 0.000 83 89 0.21601 86 89 -0.24714 87 89 0.47324 88 91 -0.35350 88 93 -0.10486 6 Singlet-A 4.9357 251.20 0.0593 0.000 83 89 0.16802 85 90 -0.11357 86 89 -0.13997 86 90 -0.10845 86 91 -0.11968 87 89 0.19170 87 90 0.26519 87 91 0.12097 88 91 0.32891 88 93 0.38512 7 Singlet-A 4.9756 249.19 0.1035 0.000 83 89 -0.28885 85 89 -0.24988 86 89 0.36337 87 89 0.38085 88 92 -0.11089 8 Singlet-A 5.1159 242.35 0.0290 0.000 83 89 -0.22795 83 90 0.20021 83 91 -0.14431 84 89 -0.22387 85 89 0.34306 85 90 0.20267 86 89 -0.11630 86 90 -0.26880 86 91 0.17878 9 Singlet-A 5.1935 238.73 0.0687 0.000 83 90 0.14373 84 90 0.12418 85 89 -0.15577 86 90 -0.10661 87 90 0.46472 87 91 -0.26300 88 92 0.18072 88 93 -0.22580 10 Singlet-A 5.2278 237.16 0.1685 0.000 81 89 -0.19424 82 89 -0.13035 83 89 0.30841 83 90 0.21823 83 91 -0.10264 84 89 0.13075 85 89 -0.15497 85 90 0.12420 86 90 -0.24038 87 90 -0.22858 88 92 -0.20543 88 93 0.11118 PT36801.300S 2022-01-12T06:07:10.000 -101.56541 -101.55881 -19.11628 -14.36103 -14.33862 -10.30318 -10.28632 -10.24175 -10.22800 -10.22661 -10.21821 -10.20941 -10.19913 -10.19609 -10.19362 -10.18845 -10.18838 -10.18583 -10.18580 -10.18395 -10.18232 -10.18143 -10.18055 -9.48039 -9.47345 -7.24479 -7.23784 -7.23541 -7.23480 -7.22842 -7.22805 -1.06565 -0.98537 -0.95609 -0.89856 -0.87284 -0.86706 -0.84421 -0.83458 -0.78162 -0.77551 -0.76392 -0.75509 -0.72528 -0.67975 -0.64278 -0.63823 -0.63383 -0.61926 -0.60455 -0.58351 -0.56553 -0.54288 -0.52180 -0.52034 -0.50504 -0.49053 -0.48418 -0.47126 -0.46333 -0.45963 -0.44767 -0.44221 -0.43710 -0.43517 -0.43255 -0.42426 -0.42251 -0.40295 -0.39432 -0.38882 -0.38250 -0.36984 -0.36086 -0.35581 -0.35428 -0.33976 -0.33459 -0.32229 -0.31807 -0.30407 -0.29827 -0.28648 -0.27638 -0.27177 -0.26841 -0.25870 -0.24040 -0.05665 -0.04865 -0.04153 -0.02940 -0.02618 -0.00745 -0.00132 -0.00014 0.00601 0.00894 0.01481 0.01768 0.02689 0.02982 0.03467 0.03918 0.04411 0.04689 0.04883 0.05325 0.05725 0.06198 0.06421 0.06974 0.07283 0.07505 0.07625 0.08792 0.09157 0.09380 0.09717 0.10015 0.10519 0.10754 0.10809 0.10916 0.11326 0.11744 0.12047 0.12772 0.12808 0.13177 0.13227 0.13560 0.14050 0.14107 0.14373 0.15002 0.15149 0.15654 0.15711 0.16448 0.16753 0.16830 0.17275 0.17599 0.17756 0.18481 0.18692 0.18706 0.19068 0.19332 0.19542 0.19793 0.19926 0.20148 0.20719 0.20879 0.21231 0.21516 0.21638 0.21859 0.22153 0.22285 0.22351 0.22591 0.22965 0.23234 0.23668 0.23969 0.24141 0.24405 0.24642 0.25032 0.25323 0.25498 0.25756 0.26100 0.26838 0.26877 0.27009 0.27509 0.27637 0.27907 0.28433 0.28574 0.28694 0.29100 0.29588 0.29971 0.30129 0.30625 0.30961 0.31139 0.31371 0.31645 0.31838 0.32380 0.32485 0.32866 0.33024 0.33480 0.34072 0.34306 0.35090 0.35493 0.35878 0.36448 0.37042 0.37592 0.38038 0.38090 0.38582 0.39598 0.40664 0.42292 0.44365 0.44929 0.45658 0.45881 0.46510 0.47550 0.48664 0.49050 0.49211 0.49827 0.50472 0.52100 0.52809 0.53327 0.53697 0.54421 0.54668 0.55233 0.55850 0.56391 0.56766 0.57352 0.57924 0.58448 0.59521 0.59625 0.60306 0.60605 0.60863 0.61406 0.61977 0.62285 0.62333 0.63315 0.63568 0.64834 0.65325 0.65722 0.66009 0.66787 0.67026 0.67442 0.68180 0.68670 0.69396 0.69905 0.70579 0.70639 0.71026 0.71636 0.72200 0.72480 0.73068 0.73470 0.73821 0.74350 0.75302 0.75455 0.75802 0.76869 0.78710 0.78932 0.79732 0.80008 0.80269 0.81259 0.82383 0.82767 0.83271 0.83739 0.84077 0.84734 0.85309 0.85599 0.85834 0.86561 0.87046 0.87518 0.87701 0.88646 0.88707 0.89437 0.89983 0.90293 0.91387 0.91623 0.92349 0.92678 0.92928 0.93825 0.94913 0.95398 0.95601 0.95777 0.97018 0.97786 0.98863 0.99260 0.99762 0.99891 1.00588 1.01516 1.02048 1.03789 1.04417 1.04904 1.05444 1.05608 1.06645 1.07826 1.08274 1.08776 1.09445 1.10614 1.11303 1.12639 1.13348 1.14350 1.14695 1.15684 1.18259 1.19855 1.20859 1.21789 1.22735 1.24489 1.26968 1.27927 1.29240 1.29677 1.30667 1.31353 1.32967 1.33496 1.34828 1.36131 1.38775 1.39451 1.40380 1.44781 1.47114 1.49110 1.50107 1.51171 1.52243 1.52564 1.53160 1.54028 1.54380 1.54937 1.55692 1.56831 1.56946 1.57342 1.57932 1.58145 1.58751 1.61042 1.61586 1.62423 1.63231 1.64855 1.66166 1.66645 1.67895 1.69053 1.69402 1.69903 1.71738 1.72663 1.73890 1.74399 1.75019 1.75485 1.76017 1.76802 1.78309 1.80109 1.80689 1.81680 1.82465 1.84666 1.86096 1.86629 1.87771 1.89028 1.90133 1.91632 1.91900 1.92865 1.93360 1.94121 1.94476 1.95189 1.95610 1.96638 1.97653 1.98195 1.98889 1.99834 2.00483 2.00828 2.02058 2.02545 2.04368 2.05151 2.06028 2.07419 2.07619 2.09365 2.10251 2.12127 2.12362 2.14223 2.16631 2.18119 2.20088 2.22666 2.24568 2.26329 2.27725 2.28647 2.29098 2.30716 2.31634 2.32752 2.35570 2.37377 2.39457 2.40150 2.40815 2.41804 2.42523 2.43588 2.44442 2.45907 2.45995 2.48286 2.49101 2.52459 2.52727 2.55862 2.56428 2.60532 2.62683 2.63398 2.64993 2.66581 2.67882 2.68245 2.69281 2.70485 2.71187 2.72117 2.72755 2.73859 2.74104 2.74922 2.75508 2.76129 2.76553 2.77133 2.77695 2.78006 2.78579 2.80014 2.81121 2.82678 2.83318 2.83733 2.83898 2.85046 2.85605 2.86192 2.87271 2.88207 2.88639 2.89358 2.90037 2.90349 2.92024 2.93261 2.94261 2.95918 2.98611 2.99362 3.01391 3.03469 3.04659 3.05876 3.07700 3.10989 3.11870 3.15925 3.18223 3.18360 3.20975 3.22147 3.24523 3.26789 3.27391 3.34323 3.35462 3.38143 3.38896 3.39292 3.41309 3.45576 3.49070 3.50530 3.51853 3.53330 3.53778 3.56900 3.60287 3.62582 3.63518 3.65355 3.69841 3.75873 3.85591 3.91598 3.92637 3.96914 3.99607 4.02341 4.03828 4.04316 4.04929 4.09933 4.15184 4.15695 4.18133 4.20171 4.39215 4.43108 4.44861 4.82779 4.84448 4.85765 5.03918 5.15544 5.19807 5.26157 5.80490 9.78318 9.80874 23.54690 23.63509 23.69642 23.86194 23.88037 23.92893 23.94919 23.96653 23.97188 23.99069 24.02612 24.05806 24.07760 24.09310 24.10129 24.13207 24.17175 24.18845 25.87794 25.89302 26.14321 26.25448 26.67959 26.68485 35.63691 35.64617 50.02939 215.77641 215.80843 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 28 29 30 31 32 33 34 35 Cl Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.351423 0.545383 -0.376811 -0.077012 0.009376 0.817037 -0.038934 0.733707 -0.524622 -0.140004 -0.496344 -0.555437 -0.326939 -0.386341 -1.494025 2.391411 -0.961648 -0.540315 0.676331 0.265617 -1.726856 -0.382914 -0.111915 0.166222 0.173650 0.360457 0.168995 0.172979 0.169047 0.171094 0.185028 0.179032 0.232719 0.184419 0.186191 -0.00000 1.6875 0.7508 -4.9156 5.2512 -163.2075 -121.7418 -151.9253 11.2479 8.3980 -1.1300 -17.5827 23.8831 -6.3004 11.2479 8.3980 -1.1300 86.9020 29.4242 -16.9576 -51.0646 43.2928 24.1558 6.2891 -15.8889 -10.0066 4.1402 -6686.8953 -4519.6355 -522.1739 33.4219 84.7454 230.1836 20.4532 29.7083 9.5650 -1774.3656 -1084.3187 -1022.3127 1.8417 40.9652 -47.3098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-01-12T00:00:00.000 0 Electronic spectrum boscalid CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1798.6193615 RMSD=3.691e-09 PG=C01 [X(C18H12Cl2N2O1)] 0 -4.795687426 -1.447634042 -0.064532682 0 2.7070940261 3.2692932789 0.2094277254 0 0.559523385 0.2645494758 1.784443423 0 1.5496485777 0.2096748594 -0.2689306908 0 0.4052496602 4.46436736 -0.189686833 0 1.1937817681 -2.2204730607 -0.0793878267 0 2.0668335894 -1.1217859517 -0.1852573776 0 -0.2830786924 -2.0552969318 -0.0978162235 0 1.7589432319 -3.4968707791 0.0410419419 0 3.448420163 -1.3032475627 -0.2123040352 0 -1.0703833612 -2.611006764 0.9177579065 0 -0.9157846599 -1.334354065 -1.119152668 0 3.1392048206 -3.68156161 0.0175402564 0 3.987846963 -2.584054271 -0.1212834604 0 0.8100276288 0.7913001801 0.6971115966 0 0.2147654454 2.1261339101 0.3465404221 0 -2.4523234366 -2.4372472321 0.9324366364 0 -2.2953700521 -1.1515300042 -1.1205383299 0 -3.0458211986 -1.6994685641 -0.0857758088 0 -1.1770566218 2.2275407362 0.2962519252 0 0.939486483 3.2937531038 0.0987902833 0 -1.7629848068 3.4482013678 -0.0151044898 0 -0.9337110536 4.5369262175 -0.254415397 0 1.1005778609 -4.3535975474 0.1278846044 0 4.0925217837 -0.4352204709 -0.2920903661 0 1.7301043036 0.7335873975 -1.1157440634 0 -0.5987947732 -3.1661400916 1.7200604045 0 -0.3289888046 -0.9088113144 -1.9236883246 0 3.5494749866 -4.681564229 0.098166749 0 5.0625953167 -2.7201899681 -0.1465675459 0 -3.0511960966 -2.8588542981 1.7297015545 0 -2.7744993087 -0.5903964544 -1.9125000855 0 -1.7807378854 1.348462455 0.4896464162 0 -2.8383795633 3.5561229377 -0.0710447644 0 -1.3467416799 5.5075630293 -0.5026006854 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C18H12Cl2N2O)] 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 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7957,-1.4476,-.0645;2.7071,3.2693,.2094;.5595,.2645,1.7844;1.5496,.2097,-.2689;.4052,4.4644,-.1897;1.1938,-2.2205,-.0794;2.0668,-1.1218,-.1853;-.2831,-2.0553,-.0978;1.7589,-3.4969,.041;3.4484,-1.3032,-.2123;-1.0704,-2.611,.9178;-.9158,-1.3344,-1.1192;3.1392,-3.6816,.0175;3.9878,-2.5841,-.1213;.81,.7913,.6971;.2148,2.1261,.3465;-2.4523,-2.4372,.9324;-2.2954,-1.1515,-1.1205;-3.0458,-1.6995,-.0858;-1.1771,2.2275,.2963;.9395,3.2938,.0988;-1.763,3.4482,-.0151;-.9337,4.5369,-.2544;1.1006,-4.3536,.1279;4.0925,-.4352,-.2921;1.7301,.7336,-1.1157;-.5988,-3.1661,1.7201;-.329,-.9088,-1.9237;3.5495,-4.6816,.0982;5.0626,-2.7202,-.1466;-3.0512,-2.8589,1.7297;-2.7745,-.5904,-1.9125;-1.7807,1.3485,.4896;-2.8384,3.5561,-.071;-1.3467,5.5076,-.5026; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/boscalid/water/CONF #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 boscalid CONF8 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 28 29 30 31 32 33 34 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1021 A 1021 1500 1159 88 88 2062.9005304507 35 35 35 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 -0.0411330478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.866577 0.000000 5.918494 4.015124 0.000000 6.561383 3.306021 2.280286 0.000000 7.875098 2.624115 4.643217 4.406624 0.000000 6.039142 5.701847 3.170408 2.463369 6.732090 0.000000 6.871313 4.455029 2.841414 1.430828 5.828035 1.407317 0.000000 4.553460 6.114474 3.103960 2.918607 6.556543 1.486183 2.530055 0.000000 6.868311 6.834349 4.315824 3.725368 8.078802 1.401107 2.405626 2.503452 0.000000 8.246696 4.651403 3.845870 2.428472 6.521256 2.437696 1.393715 3.808250 2.780378 0.000000 4.024453 7.024884 3.417099 4.028529 7.311966 2.504648 3.643700 1.400019 3.091678 4.838064 0.000000 4.022276 6.006991 3.628208 3.030720 6.019486 2.513282 3.132628 1.401144 3.629972 4.457536 2.408889 0.000000 8.243766 6.966916 5.034729 4.213131 8.594976 2.434922 2.782725 3.790787 1.392762 2.409319 4.435889 4.821244 0.000000 8.856927 6.000948 4.847653 3.711002 7.906955 2.817933 2.415080 4.303596 2.414041 1.392743 5.163916 5.157819 1.394270 0.000000 6.084157 3.158662 1.233900 1.348542 3.800221 3.133847 2.453168 3.151175 4.440639 3.489310 3.893626 3.285673 5.088553 4.707582 0.000000 6.168098 2.745417 2.377377 2.415271 2.406483 4.475811 3.776500 4.234344 5.839178 4.746524 4.941498 3.924459 6.510754 6.053171 1.503003 0.000000 2.732149 7.727026 4.134833 4.946237 7.553620 3.790101 4.837609 2.431652 4.433075 6.116793 1.392898 2.790402 5.800909 6.527455 4.595849 5.317996 0.000000 2.730277 6.807139 4.312148 4.166807 6.300646 3.794840 4.461441 2.431475 4.825697 5.817133 2.790218 1.391647 6.101712 6.521461 4.089246 4.381345 2.427429 0.000000 1.768023 7.607350 4.511496 4.979630 7.064953 4.271501 5.146149 2.785589 5.131520 6.507547 2.395900 2.395461 6.495684 7.089164 4.656652 5.045152 1.390436 1.390736 0.000000 5.170258 4.022364 3.013927 3.438915 2.782665 5.054385 4.687501 4.392856 6.438487 5.841244 4.879466 3.841709 7.322929 7.071210 2.484347 1.396417 4.877631 3.830932 4.365733 0.000000 7.443094 1.771236 3.487388 3.165289 1.318699 5.522961 4.566024 5.490506 6.840133 5.246327 6.290984 5.132718 7.314395 6.624919 2.576241 1.396401 6.711461 5.631305 6.391323 2.378141 0.000000 5.759248 4.479289 4.332211 4.639614 2.400898 6.393784 5.965002 5.699601 7.787243 7.055062 6.169597 4.980914 8.652517 8.334953 3.766533 2.406272 6.000961 4.760562 5.305579 1.389341 2.709276 0.000000 7.125018 3.882976 4.963859 4.989227 1.342487 7.086558 6.405394 6.626104 8.478182 7.301539 7.244696 5.934646 9.176391 8.657241 4.239781 2.737164 7.235599 5.912937 6.586507 2.386569 2.275764 1.389347 0.000000 6.576290 7.790764 4.936011 4.602454 8.851036 2.145197 3.387671 2.692143 1.083959 3.864289 2.893716 3.838835 2.149374 3.395540 5.184439 6.543653 4.116164 4.831590 4.927746 6.966157 7.649102 8.311949 9.128302 0.000000 8.948577 3.986772 4.157373 2.623477 6.132897 3.411021 2.141541 4.669933 3.863971 1.083838 5.731786 5.155153 3.397560 2.158152 3.641104 4.690989 6.952883 6.481095 7.252367 5.933372 4.898945 7.031689 7.070126 4.947907 0.000000 6.960512 3.023308 3.162490 1.011999 4.065900 3.176185 2.102761 3.587054 4.385859 2.813807 4.812917 3.358143 4.771105 4.134380 2.033794 2.524621 5.633998 4.445012 5.458027 3.560508 2.941873 4.558751 4.722625 5.274691 2.761437 0.000000 4.873597 7.390921 3.621530 4.468559 7.929684 2.710282 3.862019 2.153677 2.913317 4.856372 1.083632 3.393678 4.139671 4.976611 4.323487 5.527803 2.141776 3.873761 3.376405 5.608334 6.835572 6.936544 7.959143 2.613991 5.789225 5.354758 0.000000 4.868078 5.587892 3.989545 2.741991 5.693586 2.727770 2.967737 2.156466 3.862341 4.165721 3.394253 1.082910 4.846120 4.968921 3.325106 3.828903 3.873257 2.137900 3.374054 3.934979 4.833322 4.968158 5.727846 4.256661 4.736682 2.755016 4.294791 0.000000 8.951341 7.996132 6.020580 5.297007 9.675592 3.411420 3.866597 4.650178 2.147735 3.394058 5.128550 5.711762 1.083895 2.154037 6.149435 7.584638 6.461776 6.936036 7.240488 8.373474 8.391527 9.712268 10.256892 2.470940 4.298678 5.840167 4.704805 5.776162 0.000000 9.940416 6.445854 5.737171 4.576011 8.562160 3.901532 3.395730 5.387085 3.398904 2.148862 6.225603 6.213493 2.156524 1.083631 5.579130 6.872515 7.597257 7.586104 8.172636 7.975549 7.295734 9.200809 9.414513 4.294290 2.486625 4.896262 5.977835 5.958895 2.489260 0.000000 2.872990 8.545369 4.774510 5.880321 8.322298 4.658344 5.733995 3.412917 5.137711 6.959620 2.155064 3.872990 6.475292 7.283529 5.412848 6.117986 1.082604 3.407359 2.154104 5.607013 7.512656 6.669542 7.944686 4.694390 7.809888 6.622917 2.471597 4.955839 7.039392 8.329059 0.000000 2.869676 7.031902 5.051142 4.694645 6.215266 4.665266 5.167615 3.412651 5.728527 6.490266 3.872627 2.153530 6.946384 7.274095 4.644135 4.628013 3.407098 1.082423 2.154200 3.920609 5.738083 4.575319 5.694487 5.774173 7.057321 4.762269 4.956172 2.466178 7.795709 8.311112 4.299778 0.000000 4.149119 4.889657 2.885860 3.600521 3.866381 4.680691 4.621843 3.764794 6.017295 5.904947 4.045402 3.245594 7.051940 7.008173 2.658108 2.146459 3.870231 3.017864 3.349840 1.083795 3.366979 2.159628 3.381920 6.398933 6.187715 3.909138 4.826235 3.609300 8.057645 7.986859 4.566543 3.242999 0.000000 5.372958 5.559965 5.081637 5.522016 3.370477 7.044676 6.779159 6.165899 8.419778 7.947156 6.491304 5.358327 9.387409 9.181594 4.641679 3.397196 6.089048 4.853689 5.259704 2.158711 3.790772 1.082243 2.150200 8.838475 8.001067 5.470754 7.308394 5.446556 10.425584 10.090749 6.666327 4.537473 2.511323 0.000000 7.775725 4.685128 6.029395 6.042458 2.062922 8.145914 7.463342 7.648012 9.540475 8.334566 8.246512 6.883145 10.238861 9.699356 5.322978 3.820132 8.148721 6.754647 7.416328 3.380163 3.238744 2.156822 1.083663 10.179851 8.058944 5.712597 8.985142 6.650201 11.320432 10.435626 8.825264 6.419612 4.297793 2.493861 0.000000 C18H12Cl2N2O 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 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;3;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6491,-3.4946,-.0688;-4.151,.7178,.105;-.489,.3453,1.7088;-.9148,1.2106,-.3575;-4.0559,-1.8785,-.2638;1.3745,2.099,-.1629;-.0108,2.317,-.2805;1.9576,.732,-.1618;2.2067,3.2205,-.0497;-.5326,3.6086,-.3258;2.822,.3318,.8642;1.6482,-.1852,-1.1747;1.6884,4.5126,-.0915;.3163,4.7095,-.2417;-1.0636,.2917,.6182;-1.9303,-.8874,.2753;3.3507,-.9564,.8972;2.1679,-1.4761,-1.1579;3.0073,-1.8478,-.1132;-1.3333,-2.1494,.2434;-3.3017,-.8341,.0178;-2.1055,-3.2637,-.0603;-3.4598,-3.0805,-.3108;3.2759,3.0701,.046;-1.6046,3.7412,-.4142;-1.4541,1.1002,-1.2067;3.0679,1.0247,1.6603;.9943,.1069,-1.987;2.3565,5.3628,-.0161;-.0939,5.7118,-.2812;4.0072,-1.261,1.7024;1.9205,-2.1783,-1.9435;-.2723,-2.24,.445;-1.6699,-4.2535,-.102;-4.0998,-3.9205,-.5536; 0.2425851 0.2005638 0.1162666 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= 1021 RedAO= T EigKep= 1.21D-06 NBF= 1021 NBsUse= 1015 1.00D-06 EigRej= 9.52D-07 NBFU= 1015 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= 1142 1142 1142 1142 1142 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1798.62322125706 -1798.68988178809 -0.066660531033 -1798.68975952228 0.000122265804 -1798.69025636743 -0.000496845143 -1798.69030472413 -0.000048356701 -1798.69030845062 -0.000003726486 -1798.69030903728 -0.000000586667 -1798.69030905964 -0.000000022359 -1798.69030906583 -0.000000006189 -1798.69030906649 -0.000000000660 -1798.69030906651 -0.000000000023 -1798.69030906644 0.000000000072 -1798.69030907 12 1.792359322586e+03 -8.355815173379e+03 2.701896839124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772158252 LenY= 3770813812 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. PT38427.500S 2022-01-12T06:47:46.000 -101.56363 -101.55688 -19.11470 -14.35916 -14.33685 -10.29978 -10.28368 -10.23965 -10.22610 -10.22445 -10.21593 -10.20741 -10.19746 -10.19456 -10.19163 -10.18663 -10.18657 -10.18418 -10.18412 -10.18230 -10.18079 -10.17991 -10.17901 -9.47870 -9.47165 -7.24236 -7.23532 -7.23409 -7.23350 -7.22699 -7.22662 -1.06170 -0.98167 -0.95343 -0.89578 -0.87017 -0.86440 -0.84191 -0.83199 -0.77968 -0.77327 -0.76208 -0.75301 -0.72337 -0.67739 -0.64063 -0.63612 -0.63206 -0.61740 -0.60270 -0.58181 -0.56319 -0.54099 -0.51955 -0.51861 -0.50321 -0.48865 -0.48254 -0.46954 -0.46180 -0.45770 -0.44589 -0.44108 -0.43532 -0.43363 -0.43089 -0.42265 -0.42107 -0.40237 -0.39254 -0.38714 -0.38185 -0.36847 -0.35953 -0.35460 -0.35354 -0.33929 -0.33386 -0.32145 -0.31695 -0.30308 -0.29745 -0.28547 -0.27571 -0.27097 -0.26777 -0.25812 -0.23975 -0.05623 -0.04865 -0.04167 -0.02938 -0.02647 -0.00783 -0.00217 -0.00148 0.00489 0.00924 0.01323 0.01546 0.02551 0.02773 0.03294 0.03719 0.04234 0.04495 0.04730 0.05159 0.05551 0.06028 0.06222 0.06805 0.07145 0.07356 0.07439 0.08620 0.08968 0.09336 0.09528 0.09783 0.10306 0.10523 0.10566 0.10746 0.11224 0.11616 0.11823 0.12454 0.12659 0.12944 0.13104 0.13209 0.13803 0.13833 0.14020 0.14717 0.14812 0.15294 0.15389 0.15980 0.16208 0.16465 0.16775 0.17109 0.17290 0.17944 0.18106 0.18189 0.18411 0.18737 0.19045 0.19130 0.19240 0.19658 0.19988 0.20097 0.20472 0.20695 0.20754 0.21011 0.21335 0.21409 0.21740 0.21984 0.22243 0.22405 0.22948 0.23233 0.23407 0.23666 0.23892 0.24337 0.24487 0.24590 0.24844 0.25495 0.25735 0.25819 0.26294 0.26312 0.26515 0.26750 0.26877 0.27499 0.27685 0.27895 0.28215 0.28548 0.28772 0.28942 0.29389 0.29539 0.29804 0.30106 0.30648 0.31102 0.31235 0.31440 0.31575 0.32030 0.32165 0.32592 0.32865 0.33345 0.33652 0.34477 0.34868 0.35305 0.35493 0.35599 0.35938 0.36415 0.36577 0.36992 0.37258 0.37496 0.38398 0.38732 0.39174 0.39714 0.40153 0.40316 0.40872 0.41187 0.41665 0.42107 0.42842 0.43161 0.43458 0.43686 0.43913 0.44572 0.45086 0.45312 0.45785 0.46105 0.46556 0.46723 0.47230 0.47793 0.47869 0.48207 0.48994 0.49099 0.49509 0.50118 0.50608 0.50935 0.51212 0.51597 0.51980 0.52462 0.53134 0.53502 0.53799 0.54147 0.54350 0.55196 0.55241 0.55579 0.55722 0.56078 0.56621 0.56685 0.57165 0.57325 0.57804 0.57821 0.58204 0.58486 0.58875 0.59003 0.59443 0.59903 0.60107 0.60320 0.60661 0.60967 0.61351 0.61542 0.61682 0.62076 0.62402 0.62649 0.62933 0.63177 0.63570 0.64031 0.64326 0.64630 0.64878 0.65204 0.65579 0.66222 0.66729 0.66932 0.67760 0.68530 0.68663 0.69293 0.69577 0.70203 0.70622 0.71210 0.71457 0.71516 0.72086 0.72487 0.73108 0.73289 0.73482 0.74211 0.74915 0.74990 0.75549 0.76152 0.76545 0.77111 0.77437 0.78176 0.79459 0.79776 0.80022 0.80326 0.80987 0.81419 0.81812 0.82818 0.83436 0.84017 0.84589 0.84942 0.85158 0.85830 0.86995 0.87132 0.87727 0.88245 0.89165 0.89633 0.90399 0.90854 0.91839 0.91933 0.92769 0.92977 0.93468 0.93791 0.94965 0.95193 0.95545 0.96871 0.98236 0.98809 0.99975 1.00265 1.00636 1.02072 1.02644 1.03246 1.03732 1.04601 1.05540 1.05987 1.06417 1.06924 1.07341 1.08100 1.08611 1.08957 1.09363 1.09656 1.10132 1.10900 1.11100 1.11918 1.12823 1.12982 1.13327 1.13763 1.14221 1.14652 1.15187 1.15943 1.16215 1.16523 1.16748 1.17412 1.17662 1.18029 1.18201 1.18717 1.18882 1.19468 1.20099 1.20411 1.20722 1.20854 1.21438 1.21708 1.22122 1.22459 1.22628 1.23231 1.23777 1.23910 1.24563 1.24875 1.25437 1.26321 1.26720 1.26832 1.27564 1.27619 1.27870 1.28603 1.28880 1.29389 1.29961 1.30651 1.30978 1.31114 1.32024 1.32281 1.32817 1.33094 1.33296 1.34244 1.34394 1.34746 1.35177 1.36567 1.36742 1.37156 1.37859 1.38214 1.38345 1.38740 1.39342 1.39800 1.40359 1.40620 1.41250 1.41651 1.42131 1.42416 1.42803 1.43539 1.43907 1.44348 1.44983 1.45435 1.46017 1.46828 1.47399 1.48141 1.48382 1.48917 1.49318 1.50482 1.50760 1.51416 1.51759 1.52928 1.53071 1.54106 1.55116 1.55465 1.55888 1.57161 1.58189 1.58538 1.58834 1.60544 1.62318 1.62928 1.63402 1.64065 1.64422 1.65354 1.65507 1.66067 1.67392 1.67773 1.68072 1.68596 1.69812 1.70551 1.70731 1.71540 1.72283 1.72680 1.73327 1.74178 1.75205 1.75795 1.76334 1.78089 1.78714 1.79694 1.79904 1.81018 1.82731 1.83383 1.84737 1.85252 1.86488 1.88120 1.89133 1.89855 1.90404 1.91525 1.92608 1.94459 1.95410 1.96686 1.97249 1.97636 1.98945 1.99400 1.99901 2.00727 2.01432 2.02317 2.02896 2.03682 2.04812 2.05779 2.06033 2.06900 2.07031 2.07913 2.08706 2.09179 2.10306 2.10820 2.11492 2.12135 2.12506 2.13571 2.14123 2.14883 2.15713 2.15930 2.17616 2.18801 2.19165 2.19874 2.20492 2.21518 2.21917 2.22681 2.24210 2.24471 2.26659 2.27826 2.28762 2.29265 2.29944 2.32567 2.33224 2.34021 2.35183 2.36891 2.37942 2.39065 2.39395 2.40175 2.40841 2.43198 2.43767 2.45155 2.45847 2.46992 2.48469 2.49000 2.49470 2.50734 2.52363 2.53060 2.55058 2.55569 2.56542 2.57538 2.58616 2.58858 2.59167 2.61108 2.62541 2.63205 2.63822 2.65259 2.65629 2.66151 2.68638 2.69922 2.71778 2.73016 2.74150 2.74197 2.74916 2.75962 2.77493 2.78330 2.78948 2.79236 2.79800 2.80544 2.81810 2.82908 2.83383 2.84538 2.85070 2.85557 2.86721 2.87042 2.87740 2.87949 2.88352 2.88863 2.89349 2.90185 2.90887 2.91981 2.92353 2.92727 2.93477 2.94023 2.94959 2.95380 2.95912 2.96034 2.97615 2.98190 2.99049 2.99566 3.00068 3.00789 3.02480 3.03232 3.04472 3.04637 3.05964 3.06580 3.07459 3.08385 3.09186 3.10803 3.11312 3.12109 3.14244 3.14906 3.15287 3.16784 3.17729 3.18560 3.19561 3.20702 3.20749 3.21136 3.22962 3.23396 3.23895 3.24744 3.26146 3.26284 3.26939 3.27295 3.28352 3.28805 3.29308 3.30498 3.31306 3.31858 3.32817 3.33531 3.34432 3.35738 3.36618 3.36966 3.37280 3.38087 3.38442 3.38923 3.39931 3.40646 3.41036 3.42075 3.42567 3.44118 3.44923 3.45940 3.46294 3.47466 3.48549 3.49351 3.49923 3.51071 3.52084 3.52933 3.53552 3.55487 3.56196 3.57480 3.57978 3.58767 3.59679 3.60818 3.61929 3.62574 3.63268 3.63977 3.64677 3.65470 3.65750 3.67734 3.68252 3.68629 3.70113 3.72049 3.72209 3.72986 3.73334 3.75282 3.75659 3.77116 3.77924 3.78498 3.80307 3.80903 3.81829 3.82301 3.84577 3.84890 3.85451 3.87397 3.89423 3.89864 3.91481 3.92937 3.93989 3.95455 3.98398 4.01156 4.02435 4.03800 4.05420 4.06653 4.07246 4.08222 4.11897 4.14799 4.15917 4.17307 4.18428 4.18857 4.19765 4.20495 4.21767 4.22434 4.23155 4.24453 4.24650 4.25934 4.26685 4.28096 4.28421 4.28972 4.29125 4.30384 4.33042 4.33477 4.33757 4.34873 4.35734 4.36029 4.36638 4.36928 4.37791 4.38958 4.39115 4.40127 4.41182 4.41988 4.43481 4.44066 4.45194 4.46218 4.46417 4.47060 4.48048 4.49251 4.50142 4.50528 4.51750 4.52541 4.54974 4.55111 4.55538 4.58034 4.58798 4.60401 4.62078 4.65500 4.66839 4.68417 4.70188 4.71116 4.73278 4.74700 4.75266 4.77543 4.79132 4.81101 4.83216 4.84200 4.85621 4.86158 4.87073 4.90173 4.91949 4.95106 4.96320 4.98721 5.00648 5.03088 5.06836 5.09218 5.13696 5.15690 5.16413 5.17054 5.19358 5.19899 5.20740 5.22849 5.24701 5.27694 5.28369 5.30849 5.32606 5.37096 5.38558 5.39322 5.42279 5.43301 5.46550 5.50705 5.52145 5.54647 5.60164 5.65569 5.66952 5.70408 5.73006 5.82400 5.83825 5.84546 5.86149 5.88230 5.91755 5.93785 5.96208 5.96906 5.98462 5.99360 6.02909 6.11388 6.14203 6.16388 6.20930 6.30934 6.34337 6.35793 6.58358 6.60689 6.77239 6.84708 6.97851 7.07396 7.09351 7.11232 7.13134 7.13398 7.14776 7.15489 7.15862 7.16631 7.20107 7.20409 7.21076 7.22459 7.25827 7.27832 7.28919 7.29275 7.30060 7.31228 7.31922 7.32279 7.34707 7.34820 7.36823 7.37211 7.38382 7.39786 7.42480 7.42615 7.43940 7.44386 7.45129 7.45935 7.46618 7.47470 7.47918 7.49757 7.51148 7.53238 7.54524 7.56755 7.57876 7.59253 7.60692 7.62853 7.64090 7.66063 7.67233 7.69325 7.72662 7.74016 7.76009 7.84581 7.85650 7.86368 7.87271 7.88724 7.89484 7.91164 7.92360 7.94473 7.94897 7.95630 7.97581 7.98264 7.99239 8.01633 8.04089 8.05242 8.11568 8.14837 8.17614 8.24853 8.24963 8.27943 8.28956 8.31542 8.33724 8.37074 8.39849 8.42356 8.43862 8.47726 8.49260 8.56578 8.62240 8.81348 8.86870 9.37294 9.38239 10.04221 10.06156 10.38076 10.42159 10.48732 10.69080 10.69547 10.85519 11.11626 11.20647 11.38518 11.46644 14.45502 14.46925 14.68530 14.83351 15.12664 24.00388 24.10666 24.21966 24.87155 24.94904 24.95586 24.96279 25.01418 25.17594 25.20091 25.34088 25.37948 25.39567 25.40200 25.41630 25.67122 25.76287 25.80919 26.07785 26.10510 26.95464 27.06708 28.16408 28.35941 36.18637 36.31973 50.45591 216.05653 216.09264 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 28 29 30 31 32 33 34 35 Cl Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.500779 -0.542160 -0.842775 -0.645323 -0.985301 0.893554 0.169017 1.037442 -0.470295 -0.061031 -0.556690 -0.336745 -0.388123 -0.264987 0.708612 1.757801 -0.711451 -0.847078 1.220287 0.195138 -0.796313 -0.390096 0.245680 0.156444 0.166096 0.259165 0.162548 0.152758 0.157164 0.159052 0.166516 0.160787 0.233737 0.163935 0.173415 -0.00000 1.5825 0.7656 -4.9032 5.2088 -162.1176 -122.1542 -151.4103 11.1890 8.1987 -1.1493 -16.8903 23.0732 -6.1829 11.1890 8.1987 -1.1493 82.3491 28.1526 -16.7648 -51.3651 42.4242 23.2497 5.8814 -15.7004 -9.9319 4.1271 -6643.4503 -4537.2459 -520.7853 33.5606 81.5007 227.7679 20.3477 28.9251 9.3162 -1775.3014 -1080.7811 -1019.0722 2.2198 39.7790 -47.0872 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-01-12T00:00:00.000 0 Single Point boscalid CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1798.6903091 RMSD=5.795e-09 Dipole=-0.0186399,-0.6899369,-1.9295818 Quadrupole=2.9279168,1.768401,-4.6963178,-16.9513689,-3.6467073,-5.109648 PG=C01 [X(C18H12Cl2N2O1)] 0 -4.795687426 -1.447634042 -0.064532682 0 2.7070940261 3.2692932789 0.2094277254 0 0.559523385 0.2645494758 1.784443423 0 1.5496485777 0.2096748594 -0.2689306908 0 0.4052496602 4.46436736 -0.189686833 0 1.1937817681 -2.2204730607 -0.0793878267 0 2.0668335894 -1.1217859517 -0.1852573776 0 -0.2830786924 -2.0552969318 -0.0978162235 0 1.7589432319 -3.4968707791 0.0410419419 0 3.448420163 -1.3032475627 -0.2123040352 0 -1.0703833612 -2.611006764 0.9177579065 0 -0.9157846599 -1.334354065 -1.119152668 0 3.1392048206 -3.68156161 0.0175402564 0 3.987846963 -2.584054271 -0.1212834604 0 0.8100276288 0.7913001801 0.6971115966 0 0.2147654454 2.1261339101 0.3465404221 0 -2.4523234366 -2.4372472321 0.9324366364 0 -2.2953700521 -1.1515300042 -1.1205383299 0 -3.0458211986 -1.6994685641 -0.0857758088 0 -1.1770566218 2.2275407362 0.2962519252 0 0.939486483 3.2937531038 0.0987902833 0 -1.7629848068 3.4482013678 -0.0151044898 0 -0.9337110536 4.5369262175 -0.254415397 0 1.1005778609 -4.3535975474 0.1278846044 0 4.0925217837 -0.4352204709 -0.2920903661 0 1.7301043036 0.7335873975 -1.1157440634 0 -0.5987947732 -3.1661400916 1.7200604045 0 -0.3289888046 -0.9088113144 -1.9236883246 0 3.5494749866 -4.681564229 0.098166749 0 5.0625953167 -2.7201899681 -0.1465675459 0 -3.0511960966 -2.8588542981 1.7297015545 0 -2.7744993087 -0.5903964544 -1.9125000855 0 -1.7807378854 1.348462455 0.4896464162 0 -2.8383795633 3.5561229377 -0.0710447644 0 -1.3467416799 5.5075630293 -0.5026006854