Gaussian 16 GINC-GANDULLAS APULGAR Optimization etobenzanid CONF20 gas EM64L-G16RevC.01 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 88 88 590 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H15Cl2NO3)] C1[X(C16H15Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.0820999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8979,-1.2698,-1.6183;-5.9589,-.7535,-1.5605;4.758,-1.4253,.2472;6.4221,.2174,.3065;-.4324,1.9149,1.6497;-1.321,.4364,.159;1.025,.3256,.6851;3.5774,-.793,.4093;-2.6791,.7169,.2176;1.1877,-.9736,.2027;2.1636,1.0427,1.0349;-.2979,.978,.8943;2.4437,-1.5281,.0672;3.4313,.5072,.89;-3.5435,-.0407,-.5886;-3.2349,1.6985,1.0393;5.9118,-.9249,.8787;-4.9137,.1814,-.5672;-4.6032,1.9008,1.0512;-5.4533,1.1544,.2563;6.9218,.0703,-1.0101;7.6764,1.3264,-1.3794;.334,-1.5974,-.0347;2.0555,2.0472,1.4206;2.5598,-2.5433,-.2881;4.2888,1.1179,1.132;-1.0591,-.242,-.5364;-2.5942,2.2985,1.6623;5.7023,-.6859,1.9264;6.6246,-1.7569,.8298;-5.0138,2.6647,1.697;-6.521,1.3183,.267;7.586,-.8031,-1.0657;6.1051,-.102,-1.7187;8.5164,1.4973,-.7069;7.027,2.2006,-1.3443;8.0667,1.2408,-2.3931; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106830/Gau-19612.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106830/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/etobenzanid/gaussian/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etobenzanid CONF20 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 16 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 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 -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 R38 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 15 18 8 17 17 21 12 9 12 27 10 11 12 13 14 15 16 13 23 14 24 25 26 18 19 28 29 30 20 20 31 32 22 33 34 35 36 37 1.7285 1.7185 1.3491 1.4073 1.3758 1.4159 1.211 1.388 1.3714 1.0062 1.3953 1.3903 1.4898 1.3938 1.3939 1.404 1.3955 1.3797 1.0836 1.3838 1.0815 1.0818 1.0801 1.3883 1.3833 1.0764 1.0948 1.0966 1.3842 1.3826 1.0813 1.0802 1.5111 1.0987 1.0949 1.0896 1.0896 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 8 17 9 9 12 10 10 11 3 3 13 6 6 15 7 7 13 7 7 14 5 5 6 8 8 10 8 8 11 1 1 9 9 9 19 3 3 3 4 4 29 2 2 15 16 16 20 18 18 19 4 4 4 22 22 33 21 21 21 35 35 36 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 21 12 27 27 11 12 12 13 14 14 15 16 16 13 23 23 14 24 24 6 7 7 10 25 25 11 26 26 9 18 18 19 28 28 4 29 30 29 30 30 15 20 20 20 31 31 19 32 32 22 33 34 33 34 34 35 36 37 36 37 37 119.7977 115.5578 128.8655 114.8426 116.2736 118.147 124.0459 117.7712 115.791 124.7749 119.4333 117.9719 123.8273 118.1981 120.9524 121.3208 117.6679 121.6232 119.1448 119.2292 123.8562 121.6735 114.4681 120.2901 119.2266 120.4738 119.5403 121.4308 119.0139 119.7275 119.4472 120.825 120.1225 119.7219 120.1555 114.3732 110.4988 104.0739 106.7196 111.7315 109.4319 120.2853 119.2902 120.4242 121.6241 118.9513 119.4242 118.8047 119.854 121.3412 108.4895 110.0593 110.7837 110.2778 110.1885 107.0447 111.3833 111.1924 109.9373 108.2817 108.0773 107.8448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 8 21 21 21 17 17 17 12 12 27 27 9 9 27 27 11 11 12 12 10 10 12 12 10 10 11 11 3 3 14 14 3 3 13 13 6 6 16 16 6 6 15 15 7 7 23 23 7 7 24 24 1 1 9 9 9 9 28 28 2 2 15 15 16 16 31 31 4 4 4 33 33 33 34 34 34 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 17 17 17 17 17 17 21 21 21 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 13 14 4 29 30 3 29 30 22 33 34 15 16 15 16 5 7 5 7 13 23 13 23 14 24 14 24 5 6 5 6 10 25 10 25 11 26 11 26 1 18 1 18 19 28 19 28 8 25 8 25 8 26 8 26 2 20 2 20 20 31 20 31 19 32 19 32 18 32 18 32 35 36 37 35 36 37 35 36 37 -163.2843 16.3677 -73.8659 46.5696 163.9499 -65.3366 172.1488 52.5661 -169.128 -48.3885 69.7986 -175.9922 3.4022 5.6415 -174.9641 -7.5561 172.973 170.7905 -8.6803 -0.4737 176.6701 -178.241 -1.0972 1.2668 -179.3483 179.176 -1.439 158.2483 -22.268 -19.5267 159.9569 179.6889 0.8009 0.0172 -178.8709 -178.89 2.5304 0.7502 -177.8294 -0.4072 179.3918 -179.8364 -0.0375 -179.06 1.0404 0.3332 -179.5664 -0.1522 178.7219 -177.3973 1.4768 -1.416 177.1981 179.1996 -2.1863 -0.2353 179.5723 179.9652 -0.2273 -0.3764 179.8403 179.5228 -0.2605 -179.9984 -0.0779 0.1921 -179.8874 0.1088 -179.8105 179.8911 -0.0282 60.5836 -60.289 -179.6466 -60.0206 179.1068 59.7492 -177.9767 61.1507 -58.2069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 612 A 590 A 946 612 1915.2597329016 37 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= 590 RedAO= T EigKep= 1.34D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 8.68D-07 NBFU= 586 Berny optimization. local minimum Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00331 0.00593 0.00866 0.01440 0.01771 0.01801 0.01947 0.02024 0.02046 0.02106 0.02148 0.02176 0.02226 0.02227 0.02233 0.02234 0.02249 0.02254 0.02268 0.02269 0.02271 0.02293 0.02304 0.02307 0.02315 0.02352 0.05407 0.05475 0.05625 0.05766 0.05818 0.08537 0.09485 0.11218 0.12505 0.13653 0.14743 0.15260 0.15952 0.15995 0.15997 0.16000 0.16004 0.16009 0.16031 0.16046 0.16151 0.16274 0.21756 0.22042 0.22142 0.22507 0.22939 0.23099 0.23258 0.23916 0.24606 0.24924 0.24986 0.25018 0.25067 0.25804 0.27998 0.29383 0.31159 0.31540 0.32415 0.33303 0.33875 0.34052 0.34282 0.34338 0.34857 0.34879 0.35131 0.35518 0.35793 0.35831 0.35890 0.36004 0.36181 0.36303 0.37121 0.38309 0.41392 0.43033 0.43353 0.43948 0.44638 0.45511 0.46845 0.46935 0.47101 0.47757 0.48145 0.48442 0.48597 0.48761 0.50278 0.51139 0.54206 0.56079 0.62760 1.00595 -6.14796238e-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 R38 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 A59 A60 A61 A62 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 3.32349 3.30887 2.58356 2.69650 2.62763 2.71461 2.30641 2.64327 2.61776 1.90583 2.65191 2.64150 2.82850 2.64395 2.64530 2.67173 2.64971 2.61941 2.04971 2.62695 2.04657 2.04643 2.04196 2.63831 2.62516 2.03713 2.06596 2.06974 2.63038 2.62555 2.04747 2.04405 2.86396 2.07744 2.06977 2.06409 2.06408 2.06582 2.08182 2.00006 2.25210 2.00125 2.02809 2.06752 2.16600 2.04941 2.01498 2.17509 2.09312 2.06364 2.15159 2.06792 2.10737 2.11235 2.06264 2.11980 2.06713 2.09620 2.15474 2.12789 2.00049 2.09602 2.07094 2.11608 2.08228 2.10667 2.09383 2.08123 2.09995 2.10200 2.09695 2.07128 2.11494 1.98439 1.92404 1.80898 1.86199 1.95325 1.93250 2.11453 2.06638 2.10227 2.11923 2.07935 2.08461 2.07799 2.08426 2.12093 1.88296 1.90393 1.91042 1.94097 1.94041 1.88488 1.93184 1.92721 1.92246 1.89312 1.89540 1.89290 -2.94778 0.19456 -1.23282 0.85696 2.92572 -1.13759 3.02096 0.90477 -3.12038 -1.00982 1.04912 3.11719 -0.03325 0.04218 -3.10825 -0.07456 3.07968 2.99959 -0.12936 -0.00871 3.08837 -3.12479 -0.02771 0.02340 -3.12985 3.14120 -0.01205 2.74995 -0.40407 -0.36638 2.76279 -3.13881 0.02064 0.00208 -3.12166 -3.13022 0.04211 0.01216 -3.09870 -0.00575 3.13313 -3.13894 -0.00005 -3.13107 0.01637 0.00166 -3.13408 -0.00375 3.11951 -3.10208 0.02119 -0.02522 3.08587 3.12822 -0.04387 -0.00239 3.13784 -3.14124 -0.00101 -0.00226 3.14149 3.13333 -0.00610 3.14073 -0.00181 0.00046 3.14111 0.00118 -3.13945 3.14060 -0.00002 1.04194 -1.05465 3.13827 -1.04533 3.14127 1.05100 3.13682 1.04024 -1.05003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 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 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0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00016 0.00014 0.00016 0.00017 0.00015 0.00017 0.00014 0.00013 0.00015 3.32345 3.30884 2.58354 2.69650 2.62758 2.71465 2.30640 2.64326 2.61777 1.90583 2.65192 2.64149 2.82854 2.64396 2.64530 2.67176 2.64971 2.61941 2.04971 2.62697 2.04657 2.04643 2.04196 2.63835 2.62517 2.03713 2.06597 2.06976 2.63039 2.62556 2.04747 2.04406 2.86394 2.07744 2.06976 2.06409 2.06409 2.06583 2.08182 2.00008 2.25210 2.00127 2.02808 2.06751 2.16599 2.04942 2.01501 2.17507 2.09310 2.06365 2.15158 2.06792 2.10738 2.11235 2.06263 2.11980 2.06715 2.09618 2.15475 2.12788 2.00049 2.09603 2.07095 2.11607 2.08230 2.10667 2.09381 2.08123 2.09995 2.10200 2.09696 2.07130 2.11491 1.98441 1.92403 1.80899 1.86200 1.95328 1.93245 2.11454 2.06639 2.10226 2.11923 2.07934 2.08462 2.07801 2.08426 2.12092 1.88296 1.90391 1.91040 1.94099 1.94042 1.88488 1.93187 1.92721 1.92247 1.89312 1.89538 1.89288 -2.94760 0.19475 -1.23291 0.85688 2.92558 -1.13735 3.02121 0.90506 -3.12035 -1.00977 1.04914 3.11694 -0.03351 0.04199 -3.10846 -0.07453 3.07975 2.99956 -0.12934 -0.00871 3.08837 -3.12476 -0.02767 0.02342 -3.12984 3.14118 -0.01208 2.74982 -0.40425 -0.36647 2.76265 -3.13879 0.02066 0.00208 -3.12166 -3.13023 0.04207 0.01216 -3.09873 -0.00576 3.13312 -3.13892 -0.00005 -3.13106 0.01639 0.00165 -3.13408 -0.00375 3.11951 -3.10208 0.02118 -0.02523 3.08588 3.12821 -0.04385 -0.00240 3.13784 -3.14124 -0.00101 -0.00226 3.14150 3.13333 -0.00611 3.14072 -0.00181 0.00045 3.14110 0.00118 -3.13944 3.14061 -0.00002 1.04209 -1.05451 3.13843 -1.04516 3.14142 1.05117 3.13697 1.04037 -1.04988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000820 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.122292e-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 R38 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 15 18 8 17 17 21 12 9 12 27 10 11 12 13 14 15 16 13 23 14 24 25 26 18 19 28 29 30 20 20 31 32 22 33 34 35 36 37 1.7587 1.751 1.3672 1.4269 1.3905 1.4365 1.2205 1.3988 1.3853 1.0085 1.4033 1.3978 1.4968 1.3991 1.3998 1.4138 1.4022 1.3861 1.0847 1.3901 1.083 1.0829 1.0806 1.3961 1.3892 1.078 1.0933 1.0953 1.3919 1.3894 1.0835 1.0817 1.5155 1.0993 1.0953 1.0923 1.0923 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 8 17 9 9 12 10 10 11 3 3 13 6 6 15 7 7 13 7 7 14 5 5 6 8 8 10 8 8 11 1 1 9 9 9 19 3 3 3 4 4 29 2 2 15 16 16 20 18 18 19 4 4 4 22 22 33 21 21 21 35 35 36 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 21 12 27 27 11 12 12 13 14 14 15 16 16 13 23 23 14 24 24 6 7 7 10 25 25 11 26 26 9 18 18 19 28 28 4 29 30 29 30 30 15 20 20 20 31 31 19 32 32 22 33 34 33 34 34 35 36 37 36 37 37 119.2796 114.5951 129.0359 114.6632 116.201 118.4599 124.1024 117.4224 115.4499 124.6232 119.9269 118.2377 123.2772 118.4832 120.7436 121.0287 118.1803 121.4554 118.4379 120.1033 123.4573 121.9191 114.6195 120.0933 118.6562 121.2424 119.3061 120.7031 119.9674 119.2458 120.3181 120.4358 120.1465 118.6754 121.1772 113.6972 110.2393 103.6468 106.6844 111.9132 110.7241 121.1538 118.3948 120.4513 121.4227 119.1378 119.4394 119.0603 119.4191 121.5205 107.8855 109.0874 109.459 111.2094 111.1773 107.9956 110.6863 110.4212 110.1491 108.4677 108.5982 108.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 8 21 21 21 17 17 17 12 12 27 27 9 9 27 27 11 11 12 12 10 10 12 12 10 10 11 11 3 3 14 14 3 3 13 13 6 6 16 16 6 6 15 15 7 7 23 23 7 7 24 24 1 1 9 9 9 9 28 28 2 2 15 15 16 16 31 31 4 4 4 33 33 33 34 34 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 17 17 17 17 17 17 21 21 21 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 13 14 4 29 30 3 29 30 22 33 34 15 16 15 16 5 7 5 7 13 23 13 23 14 24 14 24 5 6 5 6 10 25 10 25 11 26 11 26 1 18 1 18 19 28 19 28 8 25 8 25 8 26 8 26 2 20 2 20 20 31 20 31 19 32 19 32 18 32 18 32 35 36 37 35 36 37 35 36 -168.8952 11.1477 -70.6353 49.1004 167.6311 -65.1793 173.0884 51.8396 -178.7846 -57.8583 60.1099 178.6017 -1.905 2.4168 -178.0898 -4.2717 176.4525 171.864 -7.4117 -0.499 176.9508 -179.0376 -1.5878 1.341 -179.3271 179.9777 -0.6904 157.5606 -23.1513 -20.992 158.2961 -179.8403 1.1827 0.1189 -178.858 -179.3482 2.4127 0.6966 -177.5426 -0.3297 179.5152 -179.8478 -0.0029 -179.3971 0.938 0.0951 -179.5698 -0.215 178.735 -177.7359 1.2141 -1.4451 176.8072 179.234 -2.5137 -0.1368 179.7852 -179.98 -0.058 -0.1297 179.9943 179.5267 -0.3493 179.9504 -0.1037 0.0263 179.9722 0.0677 -179.877 179.9434 -0.0014 59.6986 -60.4267 179.8097 -59.8931 179.9816 60.218 179.7268 59.6015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360660992 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 0 0 325.0820999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8979,-1.2698,-1.6183;-5.9589,-.7535,-1.5605;4.758,-1.4253,.2472;6.4221,.2174,.3065;-.4324,1.9149,1.6497;-1.321,.4364,.159;1.025,.3256,.6851;3.5774,-.793,.4093;-2.6791,.7169,.2176;1.1877,-.9736,.2027;2.1636,1.0427,1.0349;-.2979,.978,.8943;2.4437,-1.5281,.0672;3.4313,.5072,.89;-3.5435,-.0407,-.5886;-3.2349,1.6985,1.0393;5.9118,-.9249,.8787;-4.9137,.1814,-.5672;-4.6032,1.9008,1.0512;-5.4533,1.1544,.2563;6.9218,.0703,-1.0101;7.6764,1.3264,-1.3794;.334,-1.5974,-.0346;2.0555,2.0472,1.4206;2.5598,-2.5432,-.2881;4.2888,1.1179,1.132;-1.0591,-.2421,-.5364;-2.5942,2.2985,1.6623;5.7023,-.6859,1.9264;6.6246,-1.7568,.8298;-5.0138,2.6647,1.697;-6.521,1.3183,.267;7.586,-.8031,-1.0657;6.1051,-.102,-1.7187;8.5164,1.4973,-.7069;7.027,2.2006,-1.3443;8.0667,1.2408,-2.3931; 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0.6113559 0.0766112 0.0722793 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= 589 589 589 589 589 MxSgAt= 37 MxSgA2= 37. 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= 590 RedAO= T EigKep= 1.47D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 9.36D-07 NBFU= 586 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= 591 591 591 591 591 MxSgAt= 37 MxSgA2= 37. 1 -1.28716129e+00 -5.48621720e-01 1.41645906e-02 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 17 17 8 8 8 7 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 1 1 1 0.007826149 -0.010091914 -0.008221237 -0.012250765 -0.007279125 -0.008270382 0.003288505 -0.010089807 -0.006759007 0.000095501 0.010009826 0.004027916 -0.002910895 0.012512806 0.010562752 -0.001070470 -0.002818347 -0.003765893 -0.001291352 0.000629286 0.000320318 -0.007189507 0.003005045 0.001202455 -0.001279168 0.001674981 0.001164837 -0.003808411 -0.004130428 -0.001781026 0.001024515 0.005227529 0.001740420 0.007595386 -0.005395269 -0.003744590 -0.000234592 -0.004744159 -0.002366020 0.004061000 0.004167965 0.001761560 -0.001902253 0.002537476 0.001744967 0.001798002 0.003958907 0.003988357 0.006381304 -0.005948992 0.011256751 0.002620711 0.003449257 0.003410839 -0.001960824 0.003593594 0.002907409 -0.005033583 0.002139730 0.001355903 0.004312130 -0.001527153 -0.010170839 0.001594399 0.002639538 -0.001145885 -0.001043813 -0.000011688 -0.000140160 -0.001683504 0.000911073 0.000323086 0.001472476 -0.000791555 -0.000068651 0.001913865 -0.001239642 -0.000268671 0.000342872 -0.001804307 -0.000792235 0.002192100 -0.000409066 -0.000025681 -0.001007239 0.000703983 -0.000428304 0.000152797 -0.000184815 -0.001109510 -0.000680756 0.001185780 0.000968199 -0.001163823 -0.000191449 -0.000359200 0.000387150 -0.001288209 0.001447164 -0.002503095 -0.000696174 0.001064811 0.000977353 -0.000293849 0.001984742 -0.001873119 0.001032713 0.000770213 0.000850954 -0.000443542 -0.002585409 0.012512806 0.004149312 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1819.89689858885 -1819.89690083466 -0.000002245805 -1819.89690080276 0.000000031898 -1819.89690087002 -0.000000067257 -1819.89690087225 -0.000000002234 -1819.89690087273 -0.000000000484 -1819.89690087274 -0.000000000005 -1819.89690087273 0.000000000010 -1819.89690087275 -0.000000000024 -1819.89690087 9 1.814021989114e+03 -8.094865280745e+03 2.555513868914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323860184 LenY= 11323485028 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) PT33539.500S 2023-05-31T20:06:24.000 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 36 37 Cl Cl O O O N 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 H H H 0.396858 0.456126 -0.070739 -0.096644 -0.293638 0.117213 0.610225 -0.118107 -0.516518 -0.253534 -0.122627 -0.172831 -0.609076 -0.034005 0.407130 -0.015518 -0.101597 -0.122803 -0.354578 -0.746508 -0.174549 -0.429805 0.128856 0.146157 0.128465 0.156619 0.190463 0.174660 0.167732 0.151035 0.135268 0.145245 0.135046 0.153670 0.146165 0.144910 0.141232 -0.00000 -101.57685 -101.56425 -19.17274 -19.15173 -19.10565 -14.36915 -10.29503 -10.29081 -10.25890 -10.25732 -10.25639 -10.25266 -10.23332 -10.20118 -10.19732 -10.19524 -10.19462 -10.19312 -10.19013 -10.18883 -10.18718 -10.17335 -9.49139 -9.47882 -7.25596 -7.24609 -7.24602 -7.24362 -7.23363 -7.23310 -1.10702 -1.06033 -1.04798 -0.96991 -0.91805 -0.87784 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1.96478 1.96767 1.98004 1.98350 1.99065 2.00182 2.01138 2.02115 2.04683 2.05963 2.07136 2.07993 2.09311 2.09867 2.13833 2.16043 2.17747 2.18098 2.19650 2.20776 2.22613 2.24283 2.24453 2.26227 2.26446 2.28453 2.28792 2.29427 2.30508 2.32647 2.33314 2.36500 2.38699 2.40487 2.41713 2.42542 2.43068 2.43453 2.44787 2.45261 2.45563 2.46220 2.48006 2.49218 2.50123 2.52424 2.54618 2.55846 2.57155 2.59547 2.60975 2.61466 2.62851 2.63193 2.64022 2.65534 2.65782 2.67027 2.68671 2.70151 2.70619 2.71032 2.71758 2.73820 2.74370 2.75601 2.76245 2.76700 2.77352 2.77543 2.78268 2.78660 2.80208 2.80892 2.81360 2.81592 2.82723 2.83008 2.86507 2.88309 2.88478 2.89537 2.91192 2.92753 2.93592 2.94211 2.94486 2.96912 2.97777 3.00275 3.04077 3.05153 3.06533 3.07926 3.08901 3.13565 3.14458 3.15596 3.16684 3.17882 3.19931 3.20439 3.23423 3.25794 3.27382 3.29964 3.32993 3.35614 3.36350 3.37354 3.40693 3.43306 3.45022 3.50010 3.52685 3.54728 3.57021 3.62222 3.67116 3.68777 3.73127 3.79763 3.80198 3.80755 3.83442 3.83938 3.89737 3.94389 3.99401 3.99881 4.00732 4.01200 4.05027 4.11723 4.13681 4.15300 4.17556 4.22884 4.24771 4.33629 4.82152 4.83737 4.85477 5.05558 5.07892 5.09929 5.11078 5.30165 5.32407 5.40991 5.66942 5.80549 5.83886 9.76428 9.80839 23.47138 23.62583 23.80910 23.83938 23.86083 23.87622 23.90823 23.93473 23.94056 23.95650 23.98399 24.03341 24.05132 24.10194 24.16481 24.17416 25.79182 25.88208 26.12518 26.20523 26.54880 26.79578 35.63358 49.90782 49.96925 50.03941 215.75521 215.80671 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 36 37 Cl Cl O O O N 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 H H H 0.397416 0.469553 -0.100056 -0.111480 -0.293304 0.117573 0.621709 -0.077929 -0.573266 -0.279253 -0.130057 -0.173208 -0.546310 -0.086738 0.545652 -0.009222 -0.081965 -0.187340 -0.360920 -0.803263 -0.180759 -0.436123 0.128744 0.149295 0.130988 0.158180 0.191814 0.177684 0.171919 0.152794 0.137686 0.148688 0.138059 0.156280 0.147943 0.146856 0.142357 -0.00000 -1.33338646e+00 -5.13476314e-01 -2.67687765e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3891 -1.3051 -0.0680 3.6324 -121.4084 -146.1122 -143.7384 12.3513 -0.3252 0.7070 15.6780 -9.0259 -6.6521 12.3513 -0.3252 0.7070 -161.5489 -25.9912 3.3636 -0.2672 20.8923 7.2667 -31.9219 -9.8837 2.6478 13.7830 -14993.4434 -1654.3455 -783.3098 535.7517 50.8038 -13.6059 16.4467 -17.4164 -3.1774 -2874.2521 -2791.8901 -409.7069 -51.3047 0.0145 -17.5611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1819.8969009 4.206E-9 6.371E-6 12.0903447,-4.7946557,-7.295689,-6.5619038,-5.6544602,-1.0539502 C01 [X(C16H15Cl2N1O3)] 1.3415382 -0.4137977 -0.2670967 -0.000001862 0.000003318 0.000002412 0.000004151 0.000002852 0.000003715 -0.000004645 0.000011216 -0.000003895 -0.000001957 -0.000016480 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-0.000000186 0.000001665 -0.000001947 0.000000147 0.000000358 0.000000851 -0.000001270 0.000001462 -0.000000763 -0.000001339 -0.000000479 0.000002240 0.000001859 -0.000000174 -0.000001920 0.000002288 0.000000895 0.000000458 0.000000841 -0.000004362 325.0820999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7815,-1.15,-1.7988;-5.8958,-.4673,-1.9006;4.8403,-1.4963,.3881;6.4292,.2451,.3034;-.4146,1.8216,1.7903;-1.2746,.3751,.228;1.0738,.2376,.8221;3.6392,-.8656,.5577;-2.6325,.7105,.2106;1.2454,-1.0631,.3241;2.2088,.9635,1.1944;-.2577,.8945,1.0122;2.5121,-1.6109,.1947;3.4866,.4342,1.0544;-3.4731,.049,-.7138;-3.2012,1.6611,1.0703;6.018,-.9166,.9475;-4.8375,.3409,-.7637;-4.5616,1.9351,1.0053;-5.3886,1.2861,.0968;6.8505,.0574,-1.0571;7.2909,1.4029,-1.5978;.3915,-1.6814,.0689;2.0751,1.9632,1.589;2.6528,-2.621,-.1695;4.3498,1.0354,1.3014;-.9996,-.3025,-.4664;-2.5619,2.1725,1.7716;5.8486,-.6518,1.9946;6.7632,-1.7151,.8653;-4.9839,2.6726,1.6773;-6.4476,1.4996,.0435;7.6744,-.67,-1.0811;6.0205,-.352,-1.6429;8.1152,1.8058,-1.0052;6.4632,2.115,-1.5684;7.6236,1.3016,-2.6342; Gaussian 16 GINC-GANDULLAS APULGAR Optimization etobenzanid CONF20 gas EM64L-G16RevC.01 105 C1[X(C16H15Cl2NO3)] 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 0 0 325.0820999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7815,-1.15,-1.7988;-5.8958,-.4673,-1.9006;4.8403,-1.4963,.3881;6.4292,.2451,.3034;-.4146,1.8216,1.7903;-1.2746,.3751,.228;1.0738,.2376,.8221;3.6392,-.8656,.5577;-2.6325,.7105,.2106;1.2454,-1.0631,.3241;2.2088,.9635,1.1944;-.2577,.8945,1.0122;2.5121,-1.6109,.1947;3.4866,.4342,1.0544;-3.4731,.049,-.7138;-3.2012,1.6611,1.0703;6.018,-.9166,.9475;-4.8375,.3409,-.7637;-4.5616,1.9351,1.0053;-5.3886,1.2861,.0968;6.8505,.0574,-1.0571;7.2909,1.4029,-1.5978;.3915,-1.6814,.0689;2.0751,1.9632,1.589;2.6528,-2.621,-.1695;4.3498,1.0354,1.3014;-.9996,-.3025,-.4664;-2.5619,2.1725,1.7716;5.8486,-.6518,1.9946;6.7632,-1.7151,.8653;-4.9839,2.6726,1.6773;-6.4476,1.4996,.0435;7.6744,-.67,-1.0811;6.0205,-.352,-1.6429;8.1152,1.8058,-1.0052;6.4632,2.115,-1.5684;7.6236,1.3016,-2.6342; Optimization etobenzanid CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 16 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/etobenzanid/gaussian/gas/CONF20/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 R38 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 15 18 8 17 17 21 12 9 12 27 10 11 12 13 14 15 16 13 23 14 24 25 26 18 19 28 29 30 20 20 31 32 22 33 34 35 36 37 1.7587 1.751 1.3672 1.4269 1.3905 1.4365 1.2205 1.3988 1.3853 1.0085 1.4033 1.3978 1.4968 1.3991 1.3998 1.4138 1.4022 1.3861 1.0847 1.3901 1.083 1.0829 1.0806 1.3961 1.3892 1.078 1.0933 1.0953 1.3919 1.3894 1.0835 1.0817 1.5155 1.0993 1.0953 1.0923 1.0923 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A59 A60 A61 A62 8 17 9 9 12 10 10 11 3 3 13 6 6 15 7 7 13 7 7 14 5 5 6 8 8 10 8 8 11 1 1 9 9 9 19 3 3 3 4 4 29 2 2 15 16 16 20 18 18 19 4 4 4 22 22 33 21 21 21 35 35 36 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 21 12 27 27 11 12 12 13 14 14 15 16 16 13 23 23 14 24 24 6 7 7 10 25 25 11 26 26 9 18 18 19 28 28 4 29 30 29 30 30 15 20 20 20 31 31 19 32 32 22 33 34 33 34 34 35 36 37 36 37 37 119.2796 114.5951 129.0359 114.6632 116.201 118.4599 124.1024 117.4224 115.4499 124.6232 119.9269 118.2377 123.2772 118.4832 120.7436 121.0287 118.1803 121.4554 118.4379 120.1033 123.4573 121.9191 114.6195 120.0933 118.6562 121.2424 119.3061 120.7031 119.9674 119.2458 120.3181 120.4358 120.1465 118.6754 121.1772 113.6972 110.2393 103.6468 106.6844 111.9132 110.7241 121.1538 118.3948 120.4513 121.4227 119.1378 119.4394 119.0603 119.4191 121.5205 107.8855 109.0874 109.459 111.2094 111.1773 107.9956 110.6863 110.4212 110.1491 108.4677 108.5982 108.4552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 8 8 8 21 21 21 17 17 17 12 12 27 27 9 9 27 27 11 11 12 12 10 10 12 12 10 10 11 11 3 3 14 14 3 3 13 13 6 6 16 16 6 6 15 15 7 7 23 23 7 7 24 24 1 1 9 9 9 9 28 28 2 2 15 15 16 16 31 31 4 4 4 33 33 33 34 34 34 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 17 17 17 17 17 17 21 21 21 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 13 14 4 29 30 3 29 30 22 33 34 15 16 15 16 5 7 5 7 13 23 13 23 14 24 14 24 5 6 5 6 10 25 10 25 11 26 11 26 1 18 1 18 19 28 19 28 8 25 8 25 8 26 8 26 2 20 2 20 20 31 20 31 19 32 19 32 18 32 18 32 35 36 37 35 36 37 35 36 37 -168.8952 11.1477 -70.6353 49.1004 167.6311 -65.1793 173.0884 51.8396 -178.7846 -57.8583 60.1099 178.6017 -1.905 2.4168 -178.0898 -4.2717 176.4525 171.864 -7.4117 -0.499 176.9508 -179.0376 -1.5878 1.341 -179.3271 179.9777 -0.6904 157.5606 -23.1513 -20.992 158.2961 -179.8403 1.1827 0.1189 -178.858 -179.3482 2.4127 0.6966 -177.5426 -0.3297 179.5152 -179.8478 -0.0029 -179.3971 0.938 0.0951 -179.5698 -0.215 178.735 -177.7359 1.2141 -1.4451 176.8072 179.234 -2.5137 -0.1368 179.7852 -179.98 -0.058 -0.1297 179.9943 179.5267 -0.3493 179.9504 -0.1037 0.0263 179.9722 0.0677 -179.877 179.9434 -0.0014 59.6986 -60.4267 179.8097 -59.8931 179.9816 60.218 179.7268 59.6015 -60.1621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00245 0.00270 0.00354 0.00378 0.00420 0.00752 0.00932 0.01100 0.01437 0.01573 0.01626 0.01699 0.01777 0.01920 0.02044 0.02140 0.02167 0.02308 0.02351 0.02429 0.02600 0.02711 0.02749 0.02840 0.02852 0.03145 0.03156 0.04387 0.04476 0.04828 0.05225 0.06203 0.07755 0.09745 0.10697 0.11135 0.11162 0.11567 0.11745 0.11894 0.12036 0.12241 0.12290 0.12431 0.12610 0.13082 0.13562 0.14696 0.15466 0.16565 0.17413 0.17639 0.18470 0.19070 0.19109 0.19265 0.20432 0.21436 0.21465 0.22039 0.22543 0.23852 0.23987 0.24198 0.26346 0.26993 0.27232 0.28562 0.29833 0.30365 0.30659 0.31474 0.32054 0.32860 0.33287 0.33540 0.33567 0.33967 0.34348 0.34750 0.35419 0.35790 0.35881 0.36089 0.36198 0.36282 0.36384 0.36889 0.37673 0.39190 0.41533 0.41827 0.42419 0.43093 0.44919 0.45337 0.46316 0.46541 0.46929 0.49898 0.50236 0.51441 0.55934 0.61613 0.79534 Angle between quadratic step and forces= 74.98 degrees. 1 2 0.00035622 0.00000006 0.00000003 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 R38 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 A59 A60 A61 A62 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 3.32349 3.30887 2.58356 2.69650 2.62763 2.71461 2.30641 2.64327 2.61776 1.90583 2.65191 2.64150 2.82850 2.64395 2.64530 2.67173 2.64971 2.61941 2.04971 2.62695 2.04657 2.04643 2.04196 2.63831 2.62516 2.03713 2.06596 2.06974 2.63038 2.62555 2.04747 2.04405 2.86396 2.07744 2.06977 2.06409 2.06408 2.06582 2.08182 2.00006 2.25210 2.00125 2.02809 2.06752 2.16600 2.04941 2.01498 2.17509 2.09312 2.06364 2.15159 2.06792 2.10737 2.11235 2.06264 2.11980 2.06713 2.09620 2.15474 2.12789 2.00049 2.09602 2.07094 2.11608 2.08228 2.10667 2.09383 2.08123 2.09995 2.10200 2.09695 2.07128 2.11494 1.98439 1.92404 1.80898 1.86199 1.95325 1.93250 2.11453 2.06638 2.10227 2.11923 2.07935 2.08461 2.07799 2.08426 2.12093 1.88296 1.90393 1.91042 1.94097 1.94041 1.88488 1.93184 1.92721 1.92246 1.89312 1.89540 1.89290 -2.94778 0.19456 -1.23282 0.85696 2.92572 -1.13759 3.02096 0.90477 -3.12038 -1.00982 1.04912 3.11719 -0.03325 0.04218 -3.10825 -0.07456 3.07968 2.99959 -0.12936 -0.00871 3.08837 -3.12479 -0.02771 0.02340 -3.12985 3.14120 -0.01205 2.74995 -0.40407 -0.36638 2.76279 -3.13881 0.02064 0.00208 -3.12166 -3.13022 0.04211 0.01216 -3.09870 -0.00575 3.13313 -3.13894 -0.00005 -3.13107 0.01637 0.00166 -3.13408 -0.00375 3.11951 -3.10208 0.02119 -0.02522 3.08587 3.12822 -0.04387 -0.00239 3.13784 -3.14124 -0.00101 -0.00226 3.14149 3.13333 -0.00610 3.14073 -0.00181 0.00046 3.14111 0.00118 -3.13945 3.14060 -0.00002 1.04194 -1.05465 3.13827 -1.04533 3.14127 1.05100 3.13682 1.04024 -1.05003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00003 0.00001 -0.00005 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00004 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00005 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00057 0.00062 -0.00035 -0.00035 -0.00040 0.00026 0.00027 0.00031 -0.00014 -0.00012 -0.00015 -0.00032 -0.00035 -0.00028 -0.00031 -0.00006 0.00005 -0.00010 0.00001 -0.00000 -0.00000 0.00004 0.00004 0.00002 0.00001 -0.00002 -0.00004 -0.00018 -0.00028 -0.00014 -0.00024 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00009 0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00005 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00020 0.00019 0.00021 0.00021 0.00020 0.00022 0.00019 0.00018 0.00020 -0.00004 -0.00004 -0.00003 0.00001 -0.00005 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00004 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00005 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00057 0.00062 -0.00035 -0.00035 -0.00040 0.00026 0.00027 0.00031 -0.00014 -0.00012 -0.00015 -0.00032 -0.00035 -0.00028 -0.00031 -0.00006 0.00005 -0.00010 0.00001 -0.00000 -0.00000 0.00004 0.00004 0.00002 0.00001 -0.00002 -0.00004 -0.00018 -0.00028 -0.00014 -0.00024 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00009 0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00005 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00020 0.00019 0.00021 0.00021 0.00020 0.00022 0.00019 0.00018 0.00020 3.32345 3.30883 2.58354 2.69651 2.62757 2.71464 2.30641 2.64328 2.61778 1.90583 2.65192 2.64149 2.82854 2.64397 2.64531 2.67176 2.64970 2.61941 2.04971 2.62697 2.04657 2.04644 2.04197 2.63836 2.62518 2.03713 2.06597 2.06977 2.63039 2.62555 2.04747 2.04406 2.86394 2.07745 2.06977 2.06410 2.06409 2.06584 2.08181 2.00008 2.25209 2.00129 2.02807 2.06752 2.16598 2.04942 2.01503 2.17506 2.09310 2.06364 2.15157 2.06795 2.10737 2.11234 2.06264 2.11978 2.06716 2.09618 2.15475 2.12788 2.00048 2.09603 2.07095 2.11607 2.08230 2.10664 2.09383 2.08124 2.09996 2.10198 2.09695 2.07129 2.11493 1.98440 1.92402 1.80899 1.86200 1.95328 1.93245 2.11453 2.06640 2.10225 2.11922 2.07935 2.08462 2.07802 2.08424 2.12092 1.88296 1.90391 1.91041 1.94099 1.94042 1.88487 1.93187 1.92720 1.92246 1.89312 1.89539 1.89289 -2.94721 0.19519 -1.23317 0.85662 2.92531 -1.13733 3.02123 0.90508 -3.12052 -1.00994 1.04897 3.11686 -0.03360 0.04190 -3.10856 -0.07461 3.07972 2.99949 -0.12935 -0.00871 3.08837 -3.12475 -0.02767 0.02342 -3.12984 3.14118 -0.01209 2.74977 -0.40435 -0.36652 2.76255 -3.13874 0.02070 0.00208 -3.12165 -3.13027 0.04202 0.01217 -3.09874 -0.00577 3.13310 -3.13892 -0.00005 -3.13105 0.01642 0.00166 -3.13406 -0.00376 3.11950 -3.10209 0.02118 -0.02524 3.08589 3.12821 -0.04384 -0.00240 3.13784 -3.14124 -0.00100 -0.00226 3.14149 3.13331 -0.00612 3.14073 -0.00181 0.00045 3.14110 0.00118 -3.13945 3.14061 -0.00002 1.04214 -1.05445 3.13848 -1.04512 3.14147 1.05123 3.13702 1.04042 -1.04982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001573 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.432626e-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 R38 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 15 18 8 17 17 21 12 9 12 27 10 11 12 13 14 15 16 13 23 14 24 25 26 18 19 28 29 30 20 20 31 32 22 33 34 35 36 37 1.7587 1.751 1.3672 1.4269 1.3905 1.4365 1.2205 1.3988 1.3853 1.0085 1.4033 1.3978 1.4968 1.3991 1.3998 1.4138 1.4022 1.3861 1.0847 1.3901 1.083 1.0829 1.0806 1.3961 1.3892 1.078 1.0933 1.0953 1.3919 1.3894 1.0835 1.0817 1.5155 1.0993 1.0953 1.0923 1.0923 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 8 17 9 9 12 10 10 11 3 3 13 6 6 15 7 7 13 7 7 14 5 5 6 8 8 10 8 8 11 1 1 9 9 9 19 3 3 3 4 4 29 2 2 15 16 16 20 18 18 19 4 4 4 22 22 33 21 21 21 35 35 36 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 21 12 27 27 11 12 12 13 14 14 15 16 16 13 23 23 14 24 24 6 7 7 10 25 25 11 26 26 9 18 18 19 28 28 4 29 30 29 30 30 15 20 20 20 31 31 19 32 32 22 33 34 33 34 34 35 36 37 36 37 37 119.2796 114.5951 129.0359 114.6632 116.201 118.4599 124.1024 117.4224 115.4499 124.6232 119.9269 118.2377 123.2772 118.4832 120.7436 121.0287 118.1803 121.4554 118.4379 120.1033 123.4573 121.9191 114.6195 120.0933 118.6562 121.2424 119.3061 120.7031 119.9674 119.2458 120.3181 120.4358 120.1465 118.6754 121.1772 113.6972 110.2393 103.6468 106.6844 111.9132 110.7241 121.1538 118.3948 120.4513 121.4227 119.1378 119.4394 119.0603 119.4191 121.5205 107.8855 109.0874 109.459 111.2094 111.1773 107.9956 110.6863 110.4212 110.1491 108.4677 108.5982 108.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 8 21 21 21 17 17 17 12 12 27 27 9 9 27 27 11 11 12 12 10 10 12 12 10 10 11 11 3 3 14 14 3 3 13 13 6 6 16 16 6 6 15 15 7 7 23 23 7 7 24 24 1 1 9 9 9 9 28 28 2 2 15 15 16 16 31 31 4 4 4 33 33 33 34 34 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 17 17 17 17 17 17 21 21 21 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 13 14 4 29 30 3 29 30 22 33 34 15 16 15 16 5 7 5 7 13 23 13 23 14 24 14 24 5 6 5 6 10 25 10 25 11 26 11 26 1 18 1 18 19 28 19 28 8 25 8 25 8 26 8 26 2 20 2 20 20 31 20 31 19 32 19 32 18 32 18 32 35 36 37 35 36 37 35 36 -168.8952 11.1477 -70.6353 49.1004 167.6311 -65.1793 173.0884 51.8396 -178.7846 -57.8583 60.1099 178.6017 -1.905 2.4168 -178.0898 -4.2717 176.4525 171.864 -7.4117 -0.499 176.9508 -179.0376 -1.5878 1.341 -179.3271 179.9777 -0.6904 157.5606 -23.1513 -20.992 158.2961 -179.8403 1.1827 0.1189 -178.858 -179.3482 2.4127 0.6966 -177.5426 -0.3297 179.5152 -179.8478 -0.0029 -179.3971 0.938 0.0951 -179.5698 -0.215 178.735 -177.7359 1.2141 -1.4451 176.8072 179.234 -2.5137 -0.1368 179.7852 -179.98 -0.058 -0.1297 179.9943 179.5267 -0.3493 179.9504 -0.1037 0.0263 179.9722 0.0677 -179.877 179.9434 -0.0014 59.6986 -60.4267 179.8097 -59.8931 179.9816 60.218 179.7268 59.6015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 612 A 590 A 590 946 612 88 88 1905.4689057963 37 37 37 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 -0.0363839521 0.000000 3.189844 0.000000 7.936899 11.025436 0.000000 9.549991 12.540730 2.358897 0.000000 5.226346 6.993288 6.370853 7.178635 0.000000 2.950380 5.157129 6.396861 7.705257 2.296253 0.000000 4.863924 7.515640 4.169072 5.380465 2.379434 2.426277 0.000000 6.845417 9.854850 1.367164 3.013662 5.017289 5.078754 2.805045 0.000000 2.742546 4.061275 7.793802 9.074049 2.940923 1.398757 3.785995 6.475983 0.000000 4.553098 7.503436 3.621394 5.346304 3.636912 2.903205 1.403328 2.413237 4.265785 0.000000 6.191086 8.792664 3.691252 4.372801 2.823737 3.662566 1.397824 2.407683 4.946689 2.406829 0.000000 4.295542 6.490591 5.665162 6.755568 1.220497 1.385259 1.496777 4.299977 2.513194 2.562231 2.474145 0.000000 5.675361 8.740247 2.338938 4.335855 4.784733 4.276120 2.424756 1.399117 5.644153 1.386130 2.778311 3.823225 0.000000 7.066822 9.877966 2.450187 3.042796 4.205379 4.832764 2.431944 1.399831 6.183134 2.792539 1.390121 3.772656 2.423067 0.000000 1.758713 2.746723 8.527277 9.956313 4.332150 2.413861 4.802986 7.282728 1.413820 4.957702 6.063147 3.746092 6.277273 7.191137 0.000000 4.038567 4.540605 8.666024 9.764080 2.882650 2.464725 4.512596 7.310139 1.402166 5.267929 5.456222 3.042310 6.641936 6.799419 2.419873 0.000000 9.221122 12.257783 1.426925 1.390480 7.041769 7.441057 5.078754 2.411110 8.833001 4.815382 4.255125 6.532119 3.652399 2.871323 9.683716 9.573633 0.000000 2.742487 1.750979 9.917693 11.317461 5.317654 3.698441 6.121118 8.663464 2.438833 6.336908 7.339733 4.943175 7.664540 8.520807 1.396134 2.789906 11.061271 0.000000 4.533097 3.999475 10.027434 11.142014 4.222175 3.720408 5.888287 8.677345 2.419164 6.570729 6.842331 4.427920 7.954141 8.187031 2.774390 1.389176 10.957343 2.397207 0.000000 4.040358 2.705818 10.604496 11.865271 5.281602 4.215619 6.586882 9.292062 2.817842 7.041338 7.683005 5.226612 8.415667 8.967203 2.420011 2.423364 11.648435 1.391935 1.389382 0.000000 9.735683 12.784943 2.922934 1.436511 8.000060 8.232245 6.077351 3.711000 9.589581 5.880446 5.237872 7.450400 4.813654 3.989519 10.329303 10.398756 2.379008 11.695082 11.747922 12.354561 0.000000 10.392897 13.322158 4.284310 2.386979 8.427911 8.818110 6.772543 4.809085 10.110592 6.806117 5.815294 8.003276 5.927323 4.737712 10.884827 10.829162 3.671343 12.203375 12.146652 12.792773 1.515542 0.000000 3.720091 6.699506 4.464015 6.341881 3.985434 2.651519 2.171413 3.384060 3.858204 1.084660 3.400673 2.818886 2.125528 3.876392 4.306070 5.008255 5.745829 5.667911 6.203897 6.497378 6.783015 7.739046 0.000000 6.690026 9.034428 4.588670 4.854068 2.501840 3.949077 2.137428 3.392869 5.062683 3.383335 1.082999 2.629981 3.861219 2.148377 6.304784 5.310399 4.924527 7.480058 6.662389 7.641462 5.782533 6.137958 4.292766 0.000000 5.860899 8.984050 2.522102 4.764387 5.743359 4.955739 3.412916 2.140895 6.259184 2.156658 3.860841 4.714404 1.082925 3.395258 6.704599 7.358179 3.934178 8.076496 8.613044 8.944237 5.057879 6.304316 2.460294 4.943745 0.000000 8.077354 10.839017 2.735711 2.438058 4.853526 5.763923 3.405725 2.161428 7.074464 3.872511 2.144917 4.618720 3.406582 1.080559 8.138347 7.580463 2.591993 9.442122 8.961595 9.815815 3.573801 4.146151 4.956625 2.473399 4.291025 0.000000 2.380901 5.104585 6.021583 7.488591 3.153899 1.008519 2.500174 4.783758 2.037383 2.498740 3.828189 2.041988 3.805455 4.793922 2.510580 3.326320 7.184959 3.902773 4.456485 4.701474 7.880489 8.539409 2.030545 4.337314 4.336292 5.790664 0.000000 4.882059 5.618587 8.376452 9.311734 2.175842 2.696270 4.226460 7.011140 2.139806 5.201897 4.955178 2.742106 6.522715 6.333971 3.393613 1.078002 9.156198 3.867873 2.154624 3.403043 10.053191 10.441381 5.145226 4.645301 7.344208 7.020358 3.684397 0.000000 9.440230 12.374919 2.076214 2.000380 6.737002 7.410563 4.996519 2.644240 8.773129 4.914194 4.061770 6.375176 3.910444 2.764539 9.732509 9.386372 1.093258 11.080913 10.772328 11.559919 3.289217 4.382591 5.877789 4.608871 4.332978 2.360828 7.285406 8.874832 0.000000 9.925641 13.017569 1.993283 2.066339 8.055055 8.329565 6.015337 3.252016 9.725768 5.582427 5.293925 7.491569 4.304857 3.923205 10.506541 10.522837 1.095261 11.893529 11.899291 12.540435 2.616229 4.008398 6.421329 6.002583 4.334394 3.685055 8.001860 10.143504 1.800626 0.000000 5.616568 4.846864 10.749668 11.748944 4.649258 4.597530 6.584506 9.387733 3.395580 7.388589 7.408698 5.093251 8.759960 8.783329 3.857863 2.137631 11.595569 3.378830 1.083476 2.141047 12.424500 12.767531 7.102022 7.095132 9.473718 9.483672 5.414919 2.474922 11.335601 12.566011 0.000000 4.884111 2.820076 11.683752 12.940333 6.289085 5.296989 7.666149 10.373135 3.899460 8.113519 8.749014 6.294443 9.485533 10.042158 3.394903 3.408714 12.729788 2.141631 2.161429 1.081667 13.421263 13.836580 7.542730 8.674143 9.992076 10.880374 5.760934 4.305577 12.634593 13.621104 2.487507 0.000000 10.491563 13.596485 3.297588 2.074835 8.937845 9.104505 6.929272 4.359706 10.478878 6.592515 6.141612 8.351519 5.400218 4.828871 11.176756 11.328829 2.630503 12.556709 12.683022 13.261058 1.099336 2.170464 7.442209 6.739080 5.463936 4.431432 8.703555 10.999947 3.576802 2.389778 13.379639 14.331923 0.000000 8.839519 11.919672 2.612925 2.076408 7.610636 7.566254 5.558246 3.282803 8.912842 5.213060 4.930506 6.929570 4.155741 3.783451 9.547410 9.821113 2.651144 10.915556 11.145579 11.656626 1.095273 2.166982 6.031835 5.601010 4.319796 3.658528 7.118180 9.575409 3.653801 2.949625 11.885651 12.717172 1.775427 0.000000 11.318411 14.222472 4.855005 2.644056 8.976232 9.577968 7.441834 5.441862 10.871584 7.562556 6.358748 8.660613 6.671479 5.248601 11.724395 11.506114 3.952551 13.037541 12.835888 13.558652 2.158576 1.092270 8.542264 6.575526 7.080522 4.482422 9.371005 11.038342 4.491745 4.209944 13.399031 14.603768 2.515902 3.074240 0.000000 9.807051 12.630283 4.416244 2.645918 7.659678 8.131927 6.187495 4.623702 9.373834 6.395851 5.201792 7.302012 5.709777 4.308622 10.184746 10.028434 3.964578 11.467368 11.322614 11.996839 2.155248 1.092266 7.345635 5.408086 6.237431 3.723882 7.921612 9.623414 4.552691 4.547740 11.911390 13.025587 3.075784 2.507515 1.772554 0.000000 10.722637 13.654368 4.970927 3.342514 9.190161 9.393045 7.481894 5.546202 10.659718 7.417860 6.640227 8.693493 6.527843 5.610121 11.331110 11.446791 4.508522 12.637266 12.732843 13.295670 2.152514 1.093186 8.276972 7.004209 6.794910 5.126154 9.035043 11.131604 5.328403 4.699726 13.394675 14.325087 2.510383 2.507437 1.774753 1.773157 0.000000 C16H15Cl2NO3 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 0 0 325.0820999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0364,-2.0336,.0178;6.1721,-1.5603,.3629;-4.7257,-.8702,-1.1614;-6.2437,.2042,.2897;.5313,2.5528,-.0502;1.4467,.4481,-.1207;-.9404,.727,-.4529;-3.5181,-.2852,-.8993;2.8133,.6998,.0393;-1.1222,-.5252,-1.0598;-2.0727,1.4614,-.0888;.3966,1.3484,-.1949;-2.3951,-1.0262,-1.2833;-3.3553,.9649,-.2908;3.6925,-.4048,.1164;3.3539,1.9913,.1164;-5.9185,-.0986,-1.0279;5.0663,-.2062,.2658;4.7241,2.1665,.2631;5.589,1.0818,.3397;-6.5762,-.9343,1.1002;-6.9315,-.4318,2.4852;-.2746,-1.1082,-1.4034;-1.9321,2.4326,.3695;-2.5451,-1.9822,-1.7693;-4.2122,1.5301,.0465;1.1971,-.529,-.1299;2.6856,2.8356,.065;-5.8129,.8549,-1.5521;-6.6834,-.7206,-1.5051;5.1242,3.1717,.3209;6.6559,1.2164,.4559;-7.4213,-1.4675,.6417;-5.7225,-1.6195,1.1348;-7.7803,.2541,2.4408;-6.0836,.0951,2.9285;-7.195,-1.2711,3.1342; 0.6113559 0.0766112 0.0722793 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= 590 RedAO= T EigKep= 1.47D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 9.36D-07 NBFU= 586 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= 591 591 591 591 591 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1819.89690087276 -1819.89690087 1 1.814021988526e+03 -8.094865281859e+03 2.555513870616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323860184 LenY= 11323485028 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11510 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 700000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 69.25% of shell-pairs survive, threshold= 0.20 IRatSp=69. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.38D-14 1.00D-09 XBig12= 3.85D+02 1.24D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.38D-14 1.00D-09 XBig12= 7.81D+01 1.94D+00. 111 vectors produced by pass 2 Test12= 4.38D-14 1.00D-09 XBig12= 7.74D-01 9.90D-02. 111 vectors produced by pass 3 Test12= 4.38D-14 1.00D-09 XBig12= 4.18D-03 5.64D-03. 111 vectors produced by pass 4 Test12= 4.38D-14 1.00D-09 XBig12= 1.20D-05 3.05D-04. 104 vectors produced by pass 5 Test12= 4.38D-14 1.00D-09 XBig12= 2.79D-08 1.43D-05. 47 vectors produced by pass 6 Test12= 4.38D-14 1.00D-09 XBig12= 4.75D-11 6.48D-07. 3 vectors produced by pass 7 Test12= 4.38D-14 1.00D-09 XBig12= 6.37D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 709 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.416 5.117 230.692 11.043 12.116 149.390 455.207 4.954 402.430 19.218 31.045 225.222 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26258.600S 2023-05-31T22:47:14.000 -101.57685 -101.56425 -19.17274 -19.15173 -19.10565 -14.36915 -10.29503 -10.29081 -10.25890 -10.25732 -10.25639 -10.25266 -10.23332 -10.20118 -10.19732 -10.19524 -10.19462 -10.19312 -10.19013 -10.18883 -10.18718 -10.17335 -9.49139 -9.47882 -7.25596 -7.24609 -7.24602 -7.24362 -7.23363 -7.23310 -1.10702 -1.06033 -1.04798 -0.96991 -0.91805 -0.87784 -0.87006 -0.84798 -0.79420 -0.77938 -0.77026 -0.75642 -0.74546 -0.70623 -0.67178 -0.64290 -0.63411 -0.62836 -0.61154 -0.58263 -0.57098 -0.55649 -0.53460 -0.52665 -0.51798 -0.50666 -0.49044 -0.48591 -0.47177 -0.46295 -0.45975 -0.45406 -0.44687 -0.44497 -0.44122 -0.42653 -0.42221 -0.41820 -0.40542 -0.40090 -0.39547 -0.38670 -0.38567 -0.37874 -0.36533 -0.36147 -0.35672 -0.34628 -0.34537 -0.33412 -0.32082 -0.31972 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1.26473 1.26553 1.26647 1.26967 1.28518 1.28774 1.29187 1.30459 1.32010 1.32551 1.33339 1.34940 1.36518 1.38405 1.41908 1.45080 1.45326 1.48483 1.48749 1.49141 1.50292 1.50929 1.52352 1.52601 1.53177 1.53733 1.54134 1.55015 1.55615 1.56157 1.56585 1.57585 1.57731 1.58209 1.60543 1.60864 1.61719 1.62331 1.63154 1.64462 1.64933 1.65959 1.67374 1.67471 1.68374 1.68622 1.70119 1.71762 1.72280 1.72454 1.73505 1.74190 1.76024 1.76686 1.77876 1.79410 1.80417 1.81517 1.82587 1.83698 1.84103 1.85197 1.85832 1.87041 1.87365 1.89871 1.90269 1.91168 1.91776 1.92130 1.93290 1.94490 1.95702 1.96478 1.96767 1.98004 1.98350 1.99065 2.00182 2.01138 2.02115 2.04683 2.05963 2.07136 2.07993 2.09311 2.09867 2.13833 2.16043 2.17747 2.18098 2.19650 2.20776 2.22613 2.24283 2.24453 2.26227 2.26446 2.28453 2.28792 2.29427 2.30508 2.32647 2.33314 2.36500 2.38699 2.40487 2.41713 2.42542 2.43068 2.43453 2.44787 2.45261 2.45563 2.46220 2.48006 2.49218 2.50123 2.52424 2.54618 2.55846 2.57155 2.59547 2.60975 2.61466 2.62851 2.63193 2.64022 2.65534 2.65782 2.67027 2.68671 2.70151 2.70619 2.71032 2.71758 2.73820 2.74370 2.75601 2.76245 2.76700 2.77352 2.77543 2.78268 2.78660 2.80208 2.80892 2.81360 2.81592 2.82723 2.83008 2.86507 2.88309 2.88478 2.89537 2.91192 2.92753 2.93592 2.94211 2.94486 2.96912 2.97777 3.00275 3.04077 3.05153 3.06533 3.07926 3.08901 3.13565 3.14458 3.15596 3.16684 3.17882 3.19931 3.20439 3.23423 3.25794 3.27382 3.29964 3.32993 3.35614 3.36350 3.37354 3.40693 3.43306 3.45022 3.50010 3.52685 3.54728 3.57021 3.62222 3.67116 3.68777 3.73127 3.79763 3.80198 3.80755 3.83442 3.83938 3.89737 3.94389 3.99401 3.99881 4.00732 4.01200 4.05027 4.11723 4.13681 4.15300 4.17556 4.22884 4.24771 4.33629 4.82152 4.83737 4.85477 5.05558 5.07892 5.09929 5.11078 5.30165 5.32407 5.40991 5.66942 5.80549 5.83886 9.76428 9.80839 23.47138 23.62583 23.80910 23.83938 23.86083 23.87622 23.90823 23.93473 23.94056 23.95650 23.98399 24.03341 24.05132 24.10194 24.16481 24.17416 25.79182 25.88208 26.12518 26.20523 26.54880 26.79578 35.63358 49.90782 49.96925 50.03941 215.75521 215.80671 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 36 37 Cl Cl O O O N 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 H H H 0.397416 0.469553 -0.100056 -0.111480 -0.293304 0.117573 0.621709 -0.077929 -0.573266 -0.279253 -0.130057 -0.173208 -0.546309 -0.086738 0.545652 -0.009222 -0.081965 -0.187339 -0.360920 -0.803263 -0.180759 -0.436123 0.128744 0.149295 0.130988 0.158180 0.191814 0.177684 0.171919 0.152794 0.137686 0.148688 0.138059 0.156280 0.147943 0.146856 0.142357 -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 Cl Cl O O O N C C C C C C C C C C C C C C C C 0.397416 0.469553 -0.100056 -0.111480 -0.293304 0.309387 0.621709 -0.077929 -0.573266 -0.150509 0.019238 -0.173208 -0.415321 0.071442 0.545652 0.168462 0.242748 -0.187339 -0.223234 -0.654575 0.113579 0.001033 -0.00000 -1.33338662e+00 -5.13477021e-01 -2.67691248e-02 3.64416341e+02 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Gaussian 16 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.0820999999998 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/etobenzanid/gaussian #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etobenzanid CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 16 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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3.392869 5.062683 3.383335 1.082999 2.629981 3.861219 2.148377 6.304784 5.310399 4.924527 7.480058 6.662389 7.641462 5.782533 6.137958 4.292766 0.000000 5.860899 8.984050 2.522102 4.764387 5.743359 4.955739 3.412916 2.140895 6.259184 2.156658 3.860841 4.714404 1.082925 3.395258 6.704599 7.358179 3.934178 8.076496 8.613044 8.944237 5.057879 6.304316 2.460294 4.943745 0.000000 8.077354 10.839017 2.735711 2.438058 4.853526 5.763923 3.405725 2.161428 7.074464 3.872511 2.144917 4.618720 3.406582 1.080559 8.138347 7.580463 2.591993 9.442122 8.961595 9.815815 3.573801 4.146151 4.956625 2.473399 4.291025 0.000000 2.380901 5.104585 6.021583 7.488591 3.153899 1.008519 2.500174 4.783758 2.037383 2.498740 3.828189 2.041988 3.805455 4.793922 2.510580 3.326320 7.184959 3.902773 4.456485 4.701474 7.880489 8.539409 2.030545 4.337314 4.336292 5.790664 0.000000 4.882059 5.618587 8.376452 9.311734 2.175842 2.696270 4.226460 7.011140 2.139806 5.201897 4.955178 2.742106 6.522715 6.333971 3.393613 1.078002 9.156198 3.867873 2.154624 3.403043 10.053191 10.441381 5.145226 4.645301 7.344208 7.020358 3.684397 0.000000 9.440230 12.374919 2.076214 2.000380 6.737002 7.410563 4.996519 2.644240 8.773129 4.914194 4.061770 6.375176 3.910444 2.764539 9.732509 9.386372 1.093258 11.080913 10.772328 11.559919 3.289217 4.382591 5.877789 4.608871 4.332978 2.360828 7.285406 8.874832 0.000000 9.925641 13.017569 1.993283 2.066339 8.055055 8.329565 6.015337 3.252016 9.725768 5.582427 5.293925 7.491569 4.304857 3.923205 10.506541 10.522837 1.095261 11.893529 11.899291 12.540435 2.616229 4.008398 6.421329 6.002583 4.334394 3.685055 8.001860 10.143504 1.800626 0.000000 5.616568 4.846864 10.749668 11.748944 4.649258 4.597530 6.584506 9.387733 3.395580 7.388589 7.408698 5.093251 8.759960 8.783329 3.857863 2.137631 11.595569 3.378830 1.083476 2.141047 12.424500 12.767531 7.102022 7.095132 9.473718 9.483672 5.414919 2.474922 11.335601 12.566011 0.000000 4.884111 2.820076 11.683752 12.940333 6.289085 5.296989 7.666149 10.373135 3.899460 8.113519 8.749014 6.294443 9.485533 10.042158 3.394903 3.408714 12.729788 2.141631 2.161429 1.081667 13.421263 13.836580 7.542730 8.674143 9.992076 10.880374 5.760934 4.305577 12.634593 13.621104 2.487507 0.000000 10.491563 13.596485 3.297588 2.074835 8.937845 9.104505 6.929272 4.359706 10.478878 6.592515 6.141612 8.351519 5.400218 4.828871 11.176756 11.328829 2.630503 12.556709 12.683022 13.261058 1.099336 2.170464 7.442209 6.739080 5.463936 4.431432 8.703555 10.999947 3.576802 2.389778 13.379639 14.331923 0.000000 8.839519 11.919672 2.612925 2.076408 7.610636 7.566254 5.558246 3.282803 8.912842 5.213060 4.930506 6.929570 4.155741 3.783451 9.547410 9.821113 2.651144 10.915556 11.145579 11.656626 1.095273 2.166982 6.031835 5.601010 4.319796 3.658528 7.118180 9.575409 3.653801 2.949625 11.885651 12.717172 1.775427 0.000000 11.318411 14.222472 4.855005 2.644056 8.976232 9.577968 7.441834 5.441862 10.871584 7.562556 6.358748 8.660613 6.671479 5.248601 11.724395 11.506114 3.952551 13.037541 12.835888 13.558652 2.158576 1.092270 8.542264 6.575526 7.080522 4.482422 9.371005 11.038342 4.491745 4.209944 13.399031 14.603768 2.515902 3.074240 0.000000 9.807051 12.630283 4.416244 2.645918 7.659678 8.131927 6.187495 4.623702 9.373834 6.395851 5.201792 7.302012 5.709777 4.308622 10.184746 10.028434 3.964578 11.467368 11.322614 11.996839 2.155248 1.092266 7.345635 5.408086 6.237431 3.723882 7.921612 9.623414 4.552691 4.547740 11.911390 13.025587 3.075784 2.507515 1.772554 0.000000 10.722637 13.654368 4.970927 3.342514 9.190161 9.393045 7.481894 5.546202 10.659718 7.417860 6.640227 8.693493 6.527843 5.610121 11.331110 11.446791 4.508522 12.637266 12.732843 13.295670 2.152514 1.093186 8.276972 7.004209 6.794910 5.126154 9.035043 11.131604 5.328403 4.699726 13.394675 14.325087 2.510383 2.507437 1.774753 1.773157 0.000000 C16H15Cl2NO3 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 0 0 325.0820999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0364,-2.0336,.0178;6.1721,-1.5603,.3629;-4.7257,-.8702,-1.1614;-6.2437,.2042,.2897;.5313,2.5528,-.0502;1.4467,.4481,-.1207;-.9404,.727,-.4529;-3.5181,-.2852,-.8993;2.8133,.6998,.0393;-1.1222,-.5252,-1.0598;-2.0727,1.4614,-.0888;.3966,1.3484,-.1949;-2.3951,-1.0262,-1.2833;-3.3553,.9649,-.2908;3.6925,-.4048,.1164;3.3539,1.9913,.1164;-5.9185,-.0986,-1.0279;5.0663,-.2062,.2658;4.7241,2.1665,.2631;5.589,1.0818,.3397;-6.5762,-.9343,1.1002;-6.9315,-.4318,2.4852;-.2746,-1.1082,-1.4034;-1.9321,2.4326,.3695;-2.5451,-1.9822,-1.7693;-4.2122,1.5301,.0465;1.1971,-.529,-.1299;2.6856,2.8356,.065;-5.8129,.8549,-1.5521;-6.6834,-.7206,-1.5051;5.1242,3.1717,.3209;6.6559,1.2164,.4559;-7.4213,-1.4675,.6417;-5.7225,-1.6195,1.1348;-7.7803,.2541,2.4408;-6.0836,.0951,2.9285;-7.195,-1.2711,3.1342; 0.6113559 0.0766112 0.0722793 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= 590 RedAO= T EigKep= 1.47D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 9.36D-07 NBFU= 586 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= 591 591 591 591 591 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1819.89690087278 -1819.89690087 1 1.814021988897e+03 -8.094865280475e+03 2.555513868861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323860184 LenY= 11323485028 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. 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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 36 37 Cl Cl O O O N 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 H H H 0.397416 0.469553 -0.100056 -0.111480 -0.293304 0.117573 0.621709 -0.077929 -0.573266 -0.279253 -0.130057 -0.173208 -0.546310 -0.086739 0.545652 -0.009222 -0.081965 -0.187340 -0.360920 -0.803263 -0.180759 -0.436123 0.128744 0.149295 0.130988 0.158180 0.191814 0.177684 0.171919 0.152794 0.137686 0.148688 0.138059 0.156280 0.147943 0.146856 0.142357 -0.00000 -3.3891 -1.3051 -0.0680 3.6324 -121.4084 -146.1122 -143.7384 12.3513 -0.3252 0.7070 15.6779 -9.0259 -6.6520 12.3513 -0.3252 0.7070 -161.5490 -25.9912 3.3636 -0.2671 20.8922 7.2667 -31.9219 -9.8837 2.6478 13.7830 -14993.4437 -1654.3455 -783.3098 535.7518 50.8037 -13.6059 16.4467 -17.4164 -3.1774 -2874.2519 -2791.8900 -409.7068 -51.3048 0.0145 -17.5611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-05-31T00:00:00.000 0 Wavefunction etobenzanid CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1819.8969009 RMSD=8.486e-09 Dipole=1.3415381,-0.4137969,-0.2670959 Quadrupole=12.0903288,-4.7946482,-7.2956807,-6.5619044,-5.6544668,-1.0539467 PG=C01 [X(C16H15Cl2N1O3)] 0 -2.7815362485 -1.1499780305 -1.7988116225 0 -5.8958159325 -0.4673282489 -1.9005877109 0 4.8402516881 -1.4963065157 0.388144605 0 6.4291525065 0.245130551 0.3033806275 0 -0.4145703781 1.8216003543 1.790323497 0 -1.2746387422 0.375138497 0.2280141751 0 1.073755715 0.2375759738 0.8220998748 0 3.6391933367 -0.8655515174 0.5576828469 0 -2.6324792147 0.7105295276 0.2106297633 0 1.2454291337 -1.0631329828 0.3240891324 0 2.208795889 0.9635213098 1.1943883881 0 -0.2576691011 0.8944577053 1.0122478953 0 2.5121435208 -1.6109073791 0.1947325435 0 3.4865741235 0.434246557 1.0544317851 0 -3.4731206619 0.0490050179 -0.7138133707 0 -3.2012218777 1.6611285688 1.0702588649 0 6.0180403768 -0.9165795559 0.9474708312 0 -4.8374877447 0.3409098944 -0.7636532033 0 -4.5615666404 1.9350773622 1.0052731781 0 -5.3885596093 1.2861167955 0.0968043973 0 6.8504746574 0.0573748722 -1.0570606802 0 7.2909376857 1.4029001081 -1.5978199817 0 0.3915109094 -1.6813618111 0.0689360105 0 2.0751388701 1.9631576427 1.5890407291 0 2.652766973 -2.6209932239 -0.1695169994 0 4.3498357107 1.035408963 1.3013934875 0 -0.9996069242 -0.3024975959 -0.4664482288 0 -2.5618532868 2.1724762385 1.77155745 0 5.848646728 -0.6517765702 1.9945611319 0 6.7631786838 -1.7150847602 0.8652866668 0 -4.9838841265 2.6726000894 1.677305957 0 -6.4476079565 1.4996100026 0.0435078568 0 7.6744370637 -0.6699812177 -1.0810963471 0 6.020512342 -0.3520358454 -1.6428663791 0 8.1152386707 1.8058404033 -1.0051805558 0 6.4632065361 2.114967118 -1.5683650419 0 7.6235909673 1.3016222943 -2.6342272869 Gaussian 16 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.0820999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7815,-1.15,-1.7988;-5.8958,-.4673,-1.9006;4.8403,-1.4963,.3881;6.4292,.2451,.3034;-.4146,1.8216,1.7903;-1.2746,.3751,.228;1.0738,.2376,.8221;3.6392,-.8656,.5577;-2.6325,.7105,.2106;1.2454,-1.0631,.3241;2.2088,.9635,1.1944;-.2577,.8945,1.0122;2.5121,-1.6109,.1947;3.4866,.4342,1.0544;-3.4731,.049,-.7138;-3.2012,1.6611,1.0703;6.018,-.9166,.9475;-4.8375,.3409,-.7637;-4.5616,1.9351,1.0053;-5.3886,1.2861,.0968;6.8505,.0574,-1.0571;7.2909,1.4029,-1.5978;.3915,-1.6814,.0689;2.0751,1.9632,1.589;2.6528,-2.621,-.1695;4.3498,1.0354,1.3014;-.9996,-.3025,-.4664;-2.5619,2.1725,1.7716;5.8486,-.6518,1.9946;6.7632,-1.7151,.8653;-4.9839,2.6726,1.6773;-6.4476,1.4996,.0435;7.6744,-.67,-1.0811;6.0205,-.352,-1.6429;8.1152,1.8058,-1.0052;6.4632,2.115,-1.5684;7.6236,1.3016,-2.6342; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/etobenzanid/gaussian #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etobenzanid CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 16 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 612 A 590 A 590 946 612 88 88 1905.4689057963 37 37 37 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 -0.0363839521 0.000000 3.189844 0.000000 7.936899 11.025436 0.000000 9.549991 12.540730 2.358897 0.000000 5.226346 6.993288 6.370853 7.178635 0.000000 2.950380 5.157129 6.396861 7.705257 2.296253 0.000000 4.863924 7.515640 4.169072 5.380465 2.379434 2.426277 0.000000 6.845417 9.854850 1.367164 3.013662 5.017289 5.078754 2.805045 0.000000 2.742546 4.061275 7.793802 9.074049 2.940923 1.398757 3.785995 6.475983 0.000000 4.553098 7.503436 3.621394 5.346304 3.636912 2.903205 1.403328 2.413237 4.265785 0.000000 6.191086 8.792664 3.691252 4.372801 2.823737 3.662566 1.397824 2.407683 4.946689 2.406829 0.000000 4.295542 6.490591 5.665162 6.755568 1.220497 1.385259 1.496777 4.299977 2.513194 2.562231 2.474145 0.000000 5.675361 8.740247 2.338938 4.335855 4.784733 4.276120 2.424756 1.399117 5.644153 1.386130 2.778311 3.823225 0.000000 7.066822 9.877966 2.450187 3.042796 4.205379 4.832764 2.431944 1.399831 6.183134 2.792539 1.390121 3.772656 2.423067 0.000000 1.758713 2.746723 8.527277 9.956313 4.332150 2.413861 4.802986 7.282728 1.413820 4.957702 6.063147 3.746092 6.277273 7.191137 0.000000 4.038567 4.540605 8.666024 9.764080 2.882650 2.464725 4.512596 7.310139 1.402166 5.267929 5.456222 3.042310 6.641936 6.799419 2.419873 0.000000 9.221122 12.257783 1.426925 1.390480 7.041769 7.441057 5.078754 2.411110 8.833001 4.815382 4.255125 6.532119 3.652399 2.871323 9.683716 9.573633 0.000000 2.742487 1.750979 9.917693 11.317461 5.317654 3.698441 6.121118 8.663464 2.438833 6.336908 7.339733 4.943175 7.664540 8.520807 1.396134 2.789906 11.061271 0.000000 4.533097 3.999475 10.027434 11.142014 4.222175 3.720408 5.888287 8.677345 2.419164 6.570729 6.842331 4.427920 7.954141 8.187031 2.774390 1.389176 10.957343 2.397207 0.000000 4.040358 2.705818 10.604496 11.865271 5.281602 4.215619 6.586882 9.292062 2.817842 7.041338 7.683005 5.226612 8.415667 8.967203 2.420011 2.423364 11.648435 1.391935 1.389382 0.000000 9.735683 12.784943 2.922934 1.436511 8.000060 8.232245 6.077351 3.711000 9.589581 5.880446 5.237872 7.450400 4.813654 3.989519 10.329303 10.398756 2.379008 11.695082 11.747922 12.354561 0.000000 10.392897 13.322158 4.284310 2.386979 8.427911 8.818110 6.772543 4.809085 10.110592 6.806117 5.815294 8.003276 5.927323 4.737712 10.884827 10.829162 3.671343 12.203375 12.146652 12.792773 1.515542 0.000000 3.720091 6.699506 4.464015 6.341881 3.985434 2.651519 2.171413 3.384060 3.858204 1.084660 3.400673 2.818886 2.125528 3.876392 4.306070 5.008255 5.745829 5.667911 6.203897 6.497378 6.783015 7.739046 0.000000 6.690026 9.034428 4.588670 4.854068 2.501840 3.949077 2.137428 3.392869 5.062683 3.383335 1.082999 2.629981 3.861219 2.148377 6.304784 5.310399 4.924527 7.480058 6.662389 7.641462 5.782533 6.137958 4.292766 0.000000 5.860899 8.984050 2.522102 4.764387 5.743359 4.955739 3.412916 2.140895 6.259184 2.156658 3.860841 4.714404 1.082925 3.395258 6.704599 7.358179 3.934178 8.076496 8.613044 8.944237 5.057879 6.304316 2.460294 4.943745 0.000000 8.077354 10.839017 2.735711 2.438058 4.853526 5.763923 3.405725 2.161428 7.074464 3.872511 2.144917 4.618720 3.406582 1.080559 8.138347 7.580463 2.591993 9.442122 8.961595 9.815815 3.573801 4.146151 4.956625 2.473399 4.291025 0.000000 2.380901 5.104585 6.021583 7.488591 3.153899 1.008519 2.500174 4.783758 2.037383 2.498740 3.828189 2.041988 3.805455 4.793922 2.510580 3.326320 7.184959 3.902773 4.456485 4.701474 7.880489 8.539409 2.030545 4.337314 4.336292 5.790664 0.000000 4.882059 5.618587 8.376452 9.311734 2.175842 2.696270 4.226460 7.011140 2.139806 5.201897 4.955178 2.742106 6.522715 6.333971 3.393613 1.078002 9.156198 3.867873 2.154624 3.403043 10.053191 10.441381 5.145226 4.645301 7.344208 7.020358 3.684397 0.000000 9.440230 12.374919 2.076214 2.000380 6.737002 7.410563 4.996519 2.644240 8.773129 4.914194 4.061770 6.375176 3.910444 2.764539 9.732509 9.386372 1.093258 11.080913 10.772328 11.559919 3.289217 4.382591 5.877789 4.608871 4.332978 2.360828 7.285406 8.874832 0.000000 9.925641 13.017569 1.993283 2.066339 8.055055 8.329565 6.015337 3.252016 9.725768 5.582427 5.293925 7.491569 4.304857 3.923205 10.506541 10.522837 1.095261 11.893529 11.899291 12.540435 2.616229 4.008398 6.421329 6.002583 4.334394 3.685055 8.001860 10.143504 1.800626 0.000000 5.616568 4.846864 10.749668 11.748944 4.649258 4.597530 6.584506 9.387733 3.395580 7.388589 7.408698 5.093251 8.759960 8.783329 3.857863 2.137631 11.595569 3.378830 1.083476 2.141047 12.424500 12.767531 7.102022 7.095132 9.473718 9.483672 5.414919 2.474922 11.335601 12.566011 0.000000 4.884111 2.820076 11.683752 12.940333 6.289085 5.296989 7.666149 10.373135 3.899460 8.113519 8.749014 6.294443 9.485533 10.042158 3.394903 3.408714 12.729788 2.141631 2.161429 1.081667 13.421263 13.836580 7.542730 8.674143 9.992076 10.880374 5.760934 4.305577 12.634593 13.621104 2.487507 0.000000 10.491563 13.596485 3.297588 2.074835 8.937845 9.104505 6.929272 4.359706 10.478878 6.592515 6.141612 8.351519 5.400218 4.828871 11.176756 11.328829 2.630503 12.556709 12.683022 13.261058 1.099336 2.170464 7.442209 6.739080 5.463936 4.431432 8.703555 10.999947 3.576802 2.389778 13.379639 14.331923 0.000000 8.839519 11.919672 2.612925 2.076408 7.610636 7.566254 5.558246 3.282803 8.912842 5.213060 4.930506 6.929570 4.155741 3.783451 9.547410 9.821113 2.651144 10.915556 11.145579 11.656626 1.095273 2.166982 6.031835 5.601010 4.319796 3.658528 7.118180 9.575409 3.653801 2.949625 11.885651 12.717172 1.775427 0.000000 11.318411 14.222472 4.855005 2.644056 8.976232 9.577968 7.441834 5.441862 10.871584 7.562556 6.358748 8.660613 6.671479 5.248601 11.724395 11.506114 3.952551 13.037541 12.835888 13.558652 2.158576 1.092270 8.542264 6.575526 7.080522 4.482422 9.371005 11.038342 4.491745 4.209944 13.399031 14.603768 2.515902 3.074240 0.000000 9.807051 12.630283 4.416244 2.645918 7.659678 8.131927 6.187495 4.623702 9.373834 6.395851 5.201792 7.302012 5.709777 4.308622 10.184746 10.028434 3.964578 11.467368 11.322614 11.996839 2.155248 1.092266 7.345635 5.408086 6.237431 3.723882 7.921612 9.623414 4.552691 4.547740 11.911390 13.025587 3.075784 2.507515 1.772554 0.000000 10.722637 13.654368 4.970927 3.342514 9.190161 9.393045 7.481894 5.546202 10.659718 7.417860 6.640227 8.693493 6.527843 5.610121 11.331110 11.446791 4.508522 12.637266 12.732843 13.295670 2.152514 1.093186 8.276972 7.004209 6.794910 5.126154 9.035043 11.131604 5.328403 4.699726 13.394675 14.325087 2.510383 2.507437 1.774753 1.773157 0.000000 C16H15Cl2NO3 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 0 0 325.0820999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0364,-2.0336,.0178;6.1721,-1.5603,.3629;-4.7257,-.8702,-1.1614;-6.2437,.2042,.2897;.5313,2.5528,-.0502;1.4467,.4481,-.1207;-.9404,.727,-.4529;-3.5181,-.2852,-.8993;2.8133,.6998,.0393;-1.1222,-.5252,-1.0598;-2.0727,1.4614,-.0888;.3966,1.3484,-.1949;-2.3951,-1.0262,-1.2833;-3.3553,.9649,-.2908;3.6925,-.4048,.1164;3.3539,1.9913,.1164;-5.9185,-.0986,-1.0279;5.0663,-.2062,.2658;4.7241,2.1665,.2631;5.589,1.0818,.3397;-6.5762,-.9343,1.1002;-6.9315,-.4318,2.4852;-.2746,-1.1082,-1.4034;-1.9321,2.4326,.3695;-2.5451,-1.9822,-1.7693;-4.2122,1.5301,.0465;1.1971,-.529,-.1299;2.6856,2.8356,.065;-5.8129,.8549,-1.5521;-6.6834,-.7206,-1.5051;5.1242,3.1717,.3209;6.6559,1.2164,.4559;-7.4213,-1.4675,.6417;-5.7225,-1.6195,1.1348;-7.7803,.2541,2.4408;-6.0836,.0951,2.9285;-7.195,-1.2711,3.1342; 0.6113559 0.0766112 0.0722793 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= 590 RedAO= T EigKep= 1.47D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 9.36D-07 NBFU= 586 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= 591 591 591 591 591 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1819.89690087277 -1819.89690087 1 1.814021988897e+03 -8.094865280475e+03 2.555513868861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323860184 LenY= 11323485028 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 4.3553 284.68 0.5984 0.000 84 89 0.10307 88 89 0.68252 -1819.73684779 2 Singlet-A 4.5564 272.11 0.0209 0.000 84 89 0.40350 85 89 0.42064 87 89 -0.33726 88 89 -0.15526 3 Singlet-A 4.6491 266.69 0.0071 0.000 86 89 0.48939 86 93 -0.15755 87 90 -0.15389 88 90 -0.45130 4 Singlet-A 4.8345 256.46 0.0019 0.000 84 89 0.36445 85 89 -0.23615 87 91 -0.26697 88 91 0.46355 5 Singlet-A 4.9148 252.27 0.0983 0.000 84 89 0.20089 85 89 0.26072 87 89 0.58443 88 93 0.11254 6 Singlet-A 5.0074 247.60 0.0003 0.000 87 92 0.20385 88 92 0.64670 7 Singlet-A 5.1924 238.78 0.0685 0.000 86 89 0.48100 86 93 0.19313 88 90 0.45657 8 Singlet-A 5.1965 238.59 0.0276 0.000 84 89 -0.16091 85 89 0.15500 87 91 0.43974 88 91 0.47284 88 92 -0.13383 9 Singlet-A 5.3914 229.97 0.0002 0.000 86 91 0.11246 86 92 0.66082 87 90 0.13373 10 Singlet-A 5.4162 228.91 0.0054 0.000 86 89 0.11379 86 92 -0.12717 86 93 0.13767 87 90 0.62328 88 90 -0.14033 88 93 -0.16167 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0.54853 0.55154 0.55996 0.56663 0.56900 0.57679 0.58337 0.58977 0.59881 0.60352 0.60690 0.61395 0.61908 0.62196 0.62352 0.62999 0.63977 0.64236 0.64735 0.64875 0.65474 0.65618 0.65968 0.66556 0.67394 0.67641 0.69243 0.69784 0.69955 0.70242 0.71050 0.71428 0.71904 0.72381 0.72483 0.73156 0.74135 0.74260 0.75245 0.76238 0.77709 0.78150 0.79709 0.79840 0.81126 0.82058 0.82665 0.83669 0.84182 0.84611 0.84926 0.85164 0.85637 0.85913 0.86731 0.87113 0.87811 0.88085 0.88552 0.89146 0.89627 0.90549 0.92129 0.93468 0.93616 0.93711 0.94152 0.94798 0.94904 0.96066 0.96756 0.97891 0.98433 0.99033 0.99172 1.00993 1.01458 1.02364 1.03134 1.03235 1.04514 1.05333 1.05811 1.06006 1.08388 1.09454 1.10346 1.10677 1.12637 1.13520 1.14279 1.15336 1.15947 1.17058 1.18298 1.20460 1.20994 1.22879 1.24291 1.24809 1.26473 1.26553 1.26647 1.26967 1.28518 1.28774 1.29187 1.30459 1.32010 1.32551 1.33339 1.34940 1.36518 1.38405 1.41908 1.45080 1.45326 1.48483 1.48749 1.49141 1.50292 1.50929 1.52352 1.52601 1.53177 1.53733 1.54134 1.55015 1.55615 1.56157 1.56585 1.57585 1.57731 1.58209 1.60543 1.60864 1.61719 1.62331 1.63154 1.64462 1.64933 1.65959 1.67374 1.67471 1.68374 1.68622 1.70119 1.71762 1.72280 1.72454 1.73505 1.74190 1.76024 1.76686 1.77876 1.79410 1.80417 1.81517 1.82587 1.83698 1.84103 1.85197 1.85832 1.87041 1.87365 1.89871 1.90269 1.91168 1.91776 1.92130 1.93290 1.94490 1.95702 1.96478 1.96767 1.98004 1.98350 1.99065 2.00182 2.01138 2.02115 2.04683 2.05963 2.07136 2.07993 2.09311 2.09867 2.13833 2.16043 2.17747 2.18098 2.19650 2.20776 2.22613 2.24283 2.24453 2.26227 2.26446 2.28453 2.28792 2.29427 2.30508 2.32647 2.33314 2.36500 2.38699 2.40487 2.41713 2.42542 2.43068 2.43453 2.44787 2.45261 2.45563 2.46220 2.48006 2.49218 2.50123 2.52424 2.54618 2.55846 2.57155 2.59547 2.60975 2.61466 2.62851 2.63193 2.64022 2.65534 2.65782 2.67027 2.68671 2.70151 2.70619 2.71032 2.71758 2.73820 2.74370 2.75601 2.76245 2.76700 2.77352 2.77543 2.78268 2.78660 2.80208 2.80892 2.81360 2.81592 2.82723 2.83008 2.86507 2.88309 2.88478 2.89537 2.91192 2.92753 2.93592 2.94211 2.94486 2.96912 2.97777 3.00275 3.04077 3.05153 3.06533 3.07926 3.08901 3.13565 3.14458 3.15596 3.16684 3.17882 3.19931 3.20439 3.23423 3.25794 3.27382 3.29964 3.32993 3.35614 3.36350 3.37354 3.40693 3.43306 3.45022 3.50010 3.52685 3.54728 3.57021 3.62222 3.67116 3.68777 3.73127 3.79763 3.80198 3.80755 3.83442 3.83938 3.89737 3.94389 3.99401 3.99881 4.00732 4.01200 4.05027 4.11723 4.13681 4.15300 4.17556 4.22884 4.24771 4.33629 4.82152 4.83737 4.85477 5.05558 5.07892 5.09929 5.11078 5.30165 5.32407 5.40991 5.66942 5.80549 5.83886 9.76428 9.80839 23.47138 23.62583 23.80910 23.83938 23.86083 23.87622 23.90823 23.93473 23.94056 23.95650 23.98399 24.03341 24.05132 24.10194 24.16481 24.17416 25.79182 25.88208 26.12518 26.20523 26.54880 26.79578 35.63358 49.90782 49.96925 50.03941 215.75521 215.80671 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 36 37 Cl Cl O O O N 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 H H H 0.397416 0.469553 -0.100056 -0.111480 -0.293304 0.117573 0.621709 -0.077929 -0.573266 -0.279253 -0.130057 -0.173208 -0.546310 -0.086739 0.545652 -0.009222 -0.081965 -0.187340 -0.360920 -0.803263 -0.180759 -0.436123 0.128744 0.149295 0.130988 0.158180 0.191814 0.177684 0.171919 0.152794 0.137686 0.148688 0.138059 0.156280 0.147943 0.146856 0.142357 -0.00000 -3.3891 -1.3051 -0.0680 3.6324 -121.4084 -146.1122 -143.7384 12.3513 -0.3252 0.7070 15.6779 -9.0259 -6.6520 12.3513 -0.3252 0.7070 -161.5490 -25.9912 3.3636 -0.2671 20.8922 7.2667 -31.9219 -9.8837 2.6478 13.7830 -14993.4437 -1654.3455 -783.3098 535.7518 50.8037 -13.6059 16.4467 -17.4164 -3.1774 -2874.2519 -2791.8900 -409.7068 -51.3048 0.0145 -17.5611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-06-01T00:00:00.000 0 Electronic spectrum etobenzanidCONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1819.8969009 RMSD=8.194e-09 PG=C01 [X(C16H15Cl2N1O3)] 0 -2.7815362485 -1.1499780305 -1.7988116225 0 -5.8958159325 -0.4673282489 -1.9005877109 0 4.8402516881 -1.4963065157 0.388144605 0 6.4291525065 0.245130551 0.3033806275 0 -0.4145703781 1.8216003543 1.790323497 0 -1.2746387422 0.375138497 0.2280141751 0 1.073755715 0.2375759738 0.8220998748 0 3.6391933367 -0.8655515174 0.5576828469 0 -2.6324792147 0.7105295276 0.2106297633 0 1.2454291337 -1.0631329828 0.3240891324 0 2.208795889 0.9635213098 1.1943883881 0 -0.2576691011 0.8944577053 1.0122478953 0 2.5121435208 -1.6109073791 0.1947325435 0 3.4865741235 0.434246557 1.0544317851 0 -3.4731206619 0.0490050179 -0.7138133707 0 -3.2012218777 1.6611285688 1.0702588649 0 6.0180403768 -0.9165795559 0.9474708312 0 -4.8374877447 0.3409098944 -0.7636532033 0 -4.5615666404 1.9350773622 1.0052731781 0 -5.3885596093 1.2861167955 0.0968043973 0 6.8504746574 0.0573748722 -1.0570606802 0 7.2909376857 1.4029001081 -1.5978199817 0 0.3915109094 -1.6813618111 0.0689360105 0 2.0751388701 1.9631576427 1.5890407291 0 2.652766973 -2.6209932239 -0.1695169994 0 4.3498357107 1.035408963 1.3013934875 0 -0.9996069242 -0.3024975959 -0.4664482288 0 -2.5618532868 2.1724762385 1.77155745 0 5.848646728 -0.6517765702 1.9945611319 0 6.7631786838 -1.7150847602 0.8652866668 0 -4.9838841265 2.6726000894 1.677305957 0 -6.4476079565 1.4996100026 0.0435078568 0 7.6744370637 -0.6699812177 -1.0810963471 0 6.020512342 -0.3520358454 -1.6428663791 0 8.1152386707 1.8058404033 -1.0051805558 0 6.4632065361 2.114967118 -1.5683650419 0 7.6235909673 1.3016222943 -2.6342272869 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.0820999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7815,-1.15,-1.7988;-5.8958,-.4673,-1.9006;4.8403,-1.4963,.3881;6.4292,.2451,.3034;-.4146,1.8216,1.7903;-1.2746,.3751,.228;1.0738,.2376,.8221;3.6392,-.8656,.5577;-2.6325,.7105,.2106;1.2454,-1.0631,.3241;2.2088,.9635,1.1944;-.2577,.8945,1.0122;2.5121,-1.6109,.1947;3.4866,.4342,1.0544;-3.4731,.049,-.7138;-3.2012,1.6611,1.0703;6.018,-.9166,.9475;-4.8375,.3409,-.7637;-4.5616,1.9351,1.0053;-5.3886,1.2861,.0968;6.8505,.0574,-1.0571;7.2909,1.4029,-1.5978;.3915,-1.6814,.0689;2.0751,1.9632,1.589;2.6528,-2.621,-.1695;4.3498,1.0354,1.3014;-.9996,-.3025,-.4664;-2.5619,2.1725,1.7716;5.8486,-.6518,1.9946;6.7632,-1.7151,.8653;-4.9839,2.6726,1.6773;-6.4476,1.4996,.0435;7.6744,-.67,-1.0811;6.0205,-.352,-1.6429;8.1152,1.8058,-1.0052;6.4632,2.115,-1.5684;7.6236,1.3016,-2.6342; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/etobenzanid/gaussian #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etobenzanid CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 16 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 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 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1141 A 1009 A 1009 1475 1141 88 88 1905.4689057963 37 37 37 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 -0.0363839521 0.000000 3.189844 0.000000 7.936899 11.025436 0.000000 9.549991 12.540730 2.358897 0.000000 5.226346 6.993288 6.370853 7.178635 0.000000 2.950380 5.157129 6.396861 7.705257 2.296253 0.000000 4.863924 7.515640 4.169072 5.380465 2.379434 2.426277 0.000000 6.845417 9.854850 1.367164 3.013662 5.017289 5.078754 2.805045 0.000000 2.742546 4.061275 7.793802 9.074049 2.940923 1.398757 3.785995 6.475983 0.000000 4.553098 7.503436 3.621394 5.346304 3.636912 2.903205 1.403328 2.413237 4.265785 0.000000 6.191086 8.792664 3.691252 4.372801 2.823737 3.662566 1.397824 2.407683 4.946689 2.406829 0.000000 4.295542 6.490591 5.665162 6.755568 1.220497 1.385259 1.496777 4.299977 2.513194 2.562231 2.474145 0.000000 5.675361 8.740247 2.338938 4.335855 4.784733 4.276120 2.424756 1.399117 5.644153 1.386130 2.778311 3.823225 0.000000 7.066822 9.877966 2.450187 3.042796 4.205379 4.832764 2.431944 1.399831 6.183134 2.792539 1.390121 3.772656 2.423067 0.000000 1.758713 2.746723 8.527277 9.956313 4.332150 2.413861 4.802986 7.282728 1.413820 4.957702 6.063147 3.746092 6.277273 7.191137 0.000000 4.038567 4.540605 8.666024 9.764080 2.882650 2.464725 4.512596 7.310139 1.402166 5.267929 5.456222 3.042310 6.641936 6.799419 2.419873 0.000000 9.221122 12.257783 1.426925 1.390480 7.041769 7.441057 5.078754 2.411110 8.833001 4.815382 4.255125 6.532119 3.652399 2.871323 9.683716 9.573633 0.000000 2.742487 1.750979 9.917693 11.317461 5.317654 3.698441 6.121118 8.663464 2.438833 6.336908 7.339733 4.943175 7.664540 8.520807 1.396134 2.789906 11.061271 0.000000 4.533097 3.999475 10.027434 11.142014 4.222175 3.720408 5.888287 8.677345 2.419164 6.570729 6.842331 4.427920 7.954141 8.187031 2.774390 1.389176 10.957343 2.397207 0.000000 4.040358 2.705818 10.604496 11.865271 5.281602 4.215619 6.586882 9.292062 2.817842 7.041338 7.683005 5.226612 8.415667 8.967203 2.420011 2.423364 11.648435 1.391935 1.389382 0.000000 9.735683 12.784943 2.922934 1.436511 8.000060 8.232245 6.077351 3.711000 9.589581 5.880446 5.237872 7.450400 4.813654 3.989519 10.329303 10.398756 2.379008 11.695082 11.747922 12.354561 0.000000 10.392897 13.322158 4.284310 2.386979 8.427911 8.818110 6.772543 4.809085 10.110592 6.806117 5.815294 8.003276 5.927323 4.737712 10.884827 10.829162 3.671343 12.203375 12.146652 12.792773 1.515542 0.000000 3.720091 6.699506 4.464015 6.341881 3.985434 2.651519 2.171413 3.384060 3.858204 1.084660 3.400673 2.818886 2.125528 3.876392 4.306070 5.008255 5.745829 5.667911 6.203897 6.497378 6.783015 7.739046 0.000000 6.690026 9.034428 4.588670 4.854068 2.501840 3.949077 2.137428 3.392869 5.062683 3.383335 1.082999 2.629981 3.861219 2.148377 6.304784 5.310399 4.924527 7.480058 6.662389 7.641462 5.782533 6.137958 4.292766 0.000000 5.860899 8.984050 2.522102 4.764387 5.743359 4.955739 3.412916 2.140895 6.259184 2.156658 3.860841 4.714404 1.082925 3.395258 6.704599 7.358179 3.934178 8.076496 8.613044 8.944237 5.057879 6.304316 2.460294 4.943745 0.000000 8.077354 10.839017 2.735711 2.438058 4.853526 5.763923 3.405725 2.161428 7.074464 3.872511 2.144917 4.618720 3.406582 1.080559 8.138347 7.580463 2.591993 9.442122 8.961595 9.815815 3.573801 4.146151 4.956625 2.473399 4.291025 0.000000 2.380901 5.104585 6.021583 7.488591 3.153899 1.008519 2.500174 4.783758 2.037383 2.498740 3.828189 2.041988 3.805455 4.793922 2.510580 3.326320 7.184959 3.902773 4.456485 4.701474 7.880489 8.539409 2.030545 4.337314 4.336292 5.790664 0.000000 4.882059 5.618587 8.376452 9.311734 2.175842 2.696270 4.226460 7.011140 2.139806 5.201897 4.955178 2.742106 6.522715 6.333971 3.393613 1.078002 9.156198 3.867873 2.154624 3.403043 10.053191 10.441381 5.145226 4.645301 7.344208 7.020358 3.684397 0.000000 9.440230 12.374919 2.076214 2.000380 6.737002 7.410563 4.996519 2.644240 8.773129 4.914194 4.061770 6.375176 3.910444 2.764539 9.732509 9.386372 1.093258 11.080913 10.772328 11.559919 3.289217 4.382591 5.877789 4.608871 4.332978 2.360828 7.285406 8.874832 0.000000 9.925641 13.017569 1.993283 2.066339 8.055055 8.329565 6.015337 3.252016 9.725768 5.582427 5.293925 7.491569 4.304857 3.923205 10.506541 10.522837 1.095261 11.893529 11.899291 12.540435 2.616229 4.008398 6.421329 6.002583 4.334394 3.685055 8.001860 10.143504 1.800626 0.000000 5.616568 4.846864 10.749668 11.748944 4.649258 4.597530 6.584506 9.387733 3.395580 7.388589 7.408698 5.093251 8.759960 8.783329 3.857863 2.137631 11.595569 3.378830 1.083476 2.141047 12.424500 12.767531 7.102022 7.095132 9.473718 9.483672 5.414919 2.474922 11.335601 12.566011 0.000000 4.884111 2.820076 11.683752 12.940333 6.289085 5.296989 7.666149 10.373135 3.899460 8.113519 8.749014 6.294443 9.485533 10.042158 3.394903 3.408714 12.729788 2.141631 2.161429 1.081667 13.421263 13.836580 7.542730 8.674143 9.992076 10.880374 5.760934 4.305577 12.634593 13.621104 2.487507 0.000000 10.491563 13.596485 3.297588 2.074835 8.937845 9.104505 6.929272 4.359706 10.478878 6.592515 6.141612 8.351519 5.400218 4.828871 11.176756 11.328829 2.630503 12.556709 12.683022 13.261058 1.099336 2.170464 7.442209 6.739080 5.463936 4.431432 8.703555 10.999947 3.576802 2.389778 13.379639 14.331923 0.000000 8.839519 11.919672 2.612925 2.076408 7.610636 7.566254 5.558246 3.282803 8.912842 5.213060 4.930506 6.929570 4.155741 3.783451 9.547410 9.821113 2.651144 10.915556 11.145579 11.656626 1.095273 2.166982 6.031835 5.601010 4.319796 3.658528 7.118180 9.575409 3.653801 2.949625 11.885651 12.717172 1.775427 0.000000 11.318411 14.222472 4.855005 2.644056 8.976232 9.577968 7.441834 5.441862 10.871584 7.562556 6.358748 8.660613 6.671479 5.248601 11.724395 11.506114 3.952551 13.037541 12.835888 13.558652 2.158576 1.092270 8.542264 6.575526 7.080522 4.482422 9.371005 11.038342 4.491745 4.209944 13.399031 14.603768 2.515902 3.074240 0.000000 9.807051 12.630283 4.416244 2.645918 7.659678 8.131927 6.187495 4.623702 9.373834 6.395851 5.201792 7.302012 5.709777 4.308622 10.184746 10.028434 3.964578 11.467368 11.322614 11.996839 2.155248 1.092266 7.345635 5.408086 6.237431 3.723882 7.921612 9.623414 4.552691 4.547740 11.911390 13.025587 3.075784 2.507515 1.772554 0.000000 10.722637 13.654368 4.970927 3.342514 9.190161 9.393045 7.481894 5.546202 10.659718 7.417860 6.640227 8.693493 6.527843 5.610121 11.331110 11.446791 4.508522 12.637266 12.732843 13.295670 2.152514 1.093186 8.276972 7.004209 6.794910 5.126154 9.035043 11.131604 5.328403 4.699726 13.394675 14.325087 2.510383 2.507437 1.774753 1.773157 0.000000 C16H15Cl2NO3 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 0 0 325.0820999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0364,-2.0336,.0178;6.1721,-1.5603,.3629;-4.7257,-.8702,-1.1614;-6.2437,.2042,.2897;.5313,2.5528,-.0502;1.4467,.4481,-.1207;-.9404,.727,-.4529;-3.5181,-.2852,-.8993;2.8133,.6998,.0393;-1.1222,-.5252,-1.0598;-2.0727,1.4614,-.0888;.3966,1.3484,-.1949;-2.3951,-1.0262,-1.2833;-3.3553,.9649,-.2908;3.6925,-.4048,.1164;3.3539,1.9913,.1164;-5.9185,-.0986,-1.0279;5.0663,-.2062,.2658;4.7241,2.1665,.2631;5.589,1.0818,.3397;-6.5762,-.9343,1.1002;-6.9315,-.4318,2.4852;-.2746,-1.1082,-1.4034;-1.9321,2.4326,.3695;-2.5451,-1.9822,-1.7693;-4.2122,1.5301,.0465;1.1971,-.529,-.1299;2.6856,2.8356,.065;-5.8129,.8549,-1.5521;-6.6834,-.7206,-1.5051;5.1242,3.1717,.3209;6.6559,1.2164,.4559;-7.4213,-1.4675,.6417;-5.7225,-1.6195,1.1348;-7.7803,.2541,2.4408;-6.0836,.0951,2.9285;-7.195,-1.2711,3.1342; 0.6113559 0.0766112 0.0722793 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= 1009 RedAO= T EigKep= 1.02D-06 NBF= 1009 NBsUse= 1004 1.00D-06 EigRej= 9.46D-07 NBFU= 1004 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= 1082 1082 1082 1082 1082 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1819.90128879937 -1819.97171031006 -0.070421510694 -1819.97141786065 0.000292449414 -1819.97218452532 -0.000766664675 -1819.97224526671 -0.000060741391 -1819.97225153454 -0.000006267827 -1819.97225258925 -0.000001054711 -1819.97225267642 -0.000000087175 -1819.97225269171 -0.000000015284 -1819.97225269261 -0.000000000897 -1819.97225269262 -0.000000000019 -1819.97225269258 0.000000000042 -1819.97225269 12 1.813697294282e+03 -8.095032889253e+03 2.555930820435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321997604 LenY= 11320694582 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. PT11278.200S Thu Jun 1 01:43:08 2023 -101.57409 -101.56220 -19.17229 -19.15168 -19.10388 -14.36666 -10.29146 -10.28783 -10.25632 -10.25484 -10.25419 -10.24999 -10.23147 -10.19925 -10.19538 -10.19313 -10.19261 -10.19133 -10.18814 -10.18704 -10.18519 -10.17208 -9.48876 -9.47687 -7.25261 -7.24392 -7.24369 -7.24092 -7.23210 -7.23156 -1.10355 -1.05591 -1.04505 -0.96623 -0.91426 -0.87531 -0.86638 -0.84523 -0.79188 -0.77729 -0.76830 -0.75392 -0.74311 -0.70399 -0.66904 -0.64107 -0.63184 -0.62604 -0.60971 -0.58006 -0.56837 -0.55424 -0.53227 -0.52491 -0.51598 -0.50442 -0.48785 -0.48432 -0.47041 -0.46053 -0.45848 -0.45195 -0.44494 -0.44291 -0.43941 -0.42585 -0.42126 -0.41742 -0.40368 -0.39885 -0.39466 -0.38574 -0.38331 -0.37821 -0.36464 -0.36006 -0.35595 -0.34488 -0.34434 -0.33396 -0.31962 -0.31891 -0.29800 -0.27750 -0.27445 -0.25986 -0.25142 -0.23844 -0.05996 -0.03574 -0.03280 -0.02371 -0.02062 -0.00476 0.00157 0.01052 0.01277 0.01422 0.02318 0.02457 0.02932 0.03238 0.03475 0.04086 0.04377 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0.44166 0.44591 0.44767 0.45091 0.45628 0.45783 0.46050 0.46766 0.47236 0.47411 0.47893 0.48099 0.48666 0.49556 0.49583 0.50011 0.50762 0.51170 0.51538 0.51980 0.52287 0.52958 0.53503 0.53629 0.54065 0.54405 0.54911 0.55120 0.55456 0.55772 0.55931 0.56315 0.56371 0.56914 0.57441 0.58047 0.58133 0.58446 0.58777 0.59244 0.59495 0.59875 0.60091 0.60499 0.60707 0.61170 0.61670 0.62119 0.62397 0.62567 0.63114 0.63402 0.63955 0.64379 0.64856 0.65229 0.65425 0.65778 0.66184 0.67045 0.67205 0.68074 0.68210 0.68462 0.68933 0.69167 0.69647 0.70083 0.70342 0.70941 0.71289 0.71679 0.72034 0.72202 0.72458 0.73005 0.73323 0.73456 0.74572 0.75289 0.75860 0.76369 0.76793 0.77302 0.77613 0.78344 0.78432 0.79193 0.80078 0.81093 0.81731 0.81954 0.82270 0.83016 0.83290 0.84073 0.84543 0.84951 0.85441 0.86173 0.86739 0.87042 0.87679 0.88359 0.88921 0.89966 0.90939 0.91392 0.91901 0.92796 0.93473 0.93958 0.94265 0.94744 0.95570 0.96413 0.97141 0.98253 0.98841 0.99167 1.00143 1.00539 1.01100 1.01719 1.03423 1.04467 1.04490 1.05173 1.05566 1.06443 1.07366 1.07462 1.07834 1.07989 1.08369 1.09099 1.09754 1.10088 1.10330 1.11159 1.11819 1.12266 1.12525 1.12933 1.13181 1.13573 1.14021 1.14237 1.14947 1.15151 1.15781 1.15818 1.16074 1.16421 1.16965 1.17349 1.17391 1.17666 1.17909 1.18958 1.19148 1.19284 1.19436 1.20089 1.20616 1.21010 1.21720 1.21994 1.22791 1.22957 1.23819 1.24024 1.24575 1.24982 1.25546 1.25637 1.26650 1.26727 1.27316 1.27739 1.28166 1.28497 1.29210 1.29762 1.30040 1.30457 1.30790 1.31222 1.31606 1.31882 1.32736 1.33121 1.33270 1.33522 1.33898 1.34317 1.34634 1.34860 1.35759 1.36475 1.37147 1.37624 1.38017 1.38274 1.38510 1.39109 1.39596 1.40191 1.41036 1.41180 1.41806 1.42262 1.43034 1.43102 1.43598 1.44080 1.44657 1.45826 1.46451 1.46555 1.47124 1.47922 1.48894 1.49235 1.50090 1.50555 1.50744 1.51288 1.51961 1.52839 1.53387 1.54692 1.54868 1.55581 1.56155 1.56578 1.57505 1.58559 1.59338 1.59815 1.60856 1.61339 1.61795 1.61861 1.63174 1.64333 1.64926 1.66263 1.66938 1.67374 1.67885 1.69001 1.69980 1.70543 1.70869 1.72635 1.73492 1.74905 1.75704 1.78089 1.78416 1.79246 1.80040 1.82305 1.83214 1.84739 1.85167 1.85869 1.86873 1.88673 1.89260 1.90123 1.90929 1.92208 1.93282 1.94110 1.95424 1.96623 1.97306 1.98177 1.98609 1.99289 1.99657 2.00495 2.01313 2.01860 2.02120 2.03056 2.03319 2.04228 2.04387 2.05763 2.07391 2.07730 2.08798 2.09137 2.09527 2.10399 2.11345 2.12372 2.12555 2.13509 2.14384 2.15135 2.15640 2.17026 2.17262 2.18074 2.18157 2.18950 2.20130 2.21580 2.21678 2.22242 2.23729 2.24367 2.25187 2.26040 2.26271 2.28218 2.29421 2.31068 2.31945 2.32666 2.33863 2.34517 2.36018 2.36785 2.37810 2.39307 2.40463 2.40675 2.41925 2.45125 2.46769 2.47771 2.48328 2.50066 2.50540 2.53559 2.53811 2.56635 2.57240 2.59098 2.60374 2.61819 2.61954 2.63316 2.64478 2.65663 2.66687 2.67282 2.68639 2.70501 2.71818 2.72752 2.75211 2.75804 2.76285 2.77089 2.77976 2.78559 2.79413 2.80003 2.80161 2.81288 2.82025 2.82474 2.82916 2.83298 2.84561 2.85122 2.85617 2.86165 2.86754 2.87035 2.87400 2.88082 2.88709 2.88998 2.89241 2.91024 2.91490 2.91919 2.92311 2.92934 2.93930 2.94571 2.95466 2.96018 2.96460 2.97557 2.97891 2.99010 2.99310 3.00354 3.01505 3.02375 3.03011 3.04012 3.04311 3.05369 3.06014 3.07482 3.08183 3.09896 3.10007 3.12670 3.13375 3.14735 3.15336 3.16046 3.17269 3.17886 3.18782 3.19856 3.20017 3.20810 3.21763 3.22901 3.23219 3.23894 3.24276 3.25448 3.25944 3.26701 3.28154 3.28767 3.30226 3.31923 3.32167 3.32783 3.33001 3.33177 3.34344 3.34855 3.35772 3.36255 3.37357 3.37565 3.38724 3.40001 3.40173 3.40609 3.42090 3.43046 3.43775 3.44413 3.44891 3.45895 3.47739 3.48850 3.49674 3.52025 3.52348 3.53443 3.54326 3.55527 3.55659 3.58547 3.59507 3.59629 3.60101 3.62402 3.63427 3.63749 3.64395 3.65254 3.66123 3.66986 3.67409 3.68018 3.69542 3.69991 3.71508 3.72835 3.74277 3.75503 3.76230 3.77210 3.77558 3.78233 3.79455 3.82245 3.82492 3.83282 3.84059 3.85154 3.85976 3.87322 3.90158 3.90780 3.92062 3.92877 3.94378 3.95252 3.98174 4.01824 4.02514 4.04350 4.04894 4.05964 4.07790 4.08889 4.11455 4.12424 4.13415 4.15095 4.16095 4.16556 4.17210 4.18083 4.19448 4.21660 4.22881 4.23765 4.24630 4.27087 4.27229 4.27671 4.27877 4.28765 4.29528 4.30114 4.30868 4.31123 4.31981 4.32714 4.32881 4.33872 4.34681 4.35381 4.35802 4.37507 4.38348 4.39858 4.40504 4.43163 4.44391 4.45102 4.46335 4.47579 4.48716 4.49452 4.52093 4.52328 4.53672 4.53967 4.54412 4.55239 4.56002 4.57010 4.57496 4.58946 4.59802 4.60492 4.64196 4.64625 4.66637 4.67083 4.68269 4.68978 4.71532 4.71796 4.73677 4.75976 4.77636 4.83109 4.85845 4.86135 4.86859 4.90926 4.94449 4.96284 4.97974 5.01210 5.03186 5.09432 5.12036 5.13280 5.15036 5.15498 5.17382 5.18543 5.19644 5.23176 5.23338 5.25218 5.27587 5.28624 5.29006 5.29388 5.32375 5.33418 5.35001 5.36589 5.38399 5.41703 5.42525 5.44442 5.47164 5.47459 5.47904 5.52013 5.55303 5.56368 5.58944 5.62539 5.63221 5.68284 5.70601 5.71264 5.73206 5.74649 5.76412 5.77570 5.81527 5.82759 5.84066 5.86512 5.88607 5.89424 5.90999 5.93312 5.95691 5.97969 6.00342 6.06678 6.08490 6.13158 6.13805 6.16962 6.31197 6.32073 6.36377 6.41072 6.42153 6.52048 6.56843 6.63766 6.72558 6.82283 6.86220 6.96867 7.07548 7.08664 7.08965 7.11637 7.13012 7.13778 7.15595 7.17173 7.18721 7.19226 7.20175 7.20825 7.22248 7.25807 7.28176 7.29713 7.33364 7.34412 7.35162 7.35643 7.37024 7.37389 7.38342 7.39727 7.39983 7.40842 7.41678 7.42558 7.44212 7.44800 7.45955 7.50323 7.52515 7.52679 7.57216 7.59538 7.59980 7.60143 7.61076 7.61835 7.63155 7.68448 7.71862 7.73893 7.83318 7.84041 7.85566 7.88046 7.90119 7.90403 7.91317 7.92075 7.92841 7.94445 7.95918 7.97539 7.99643 8.02943 8.07024 8.08794 8.12724 8.15894 8.20435 8.21612 8.24629 8.26017 8.28708 8.29390 8.33450 8.34835 8.38211 8.39830 8.42682 8.43718 8.48678 8.54840 8.60504 8.77605 9.34934 9.37881 9.98773 10.15355 10.35404 10.60639 10.82970 11.24052 11.37666 14.41170 14.42112 14.45961 14.47093 14.50125 14.51522 14.54878 14.59585 14.68944 14.87964 14.91324 15.01781 15.04492 15.10351 15.16166 23.92993 24.10459 24.24027 24.36746 24.48913 24.86726 24.92166 24.95374 25.00010 25.12719 25.31956 25.34098 25.35917 25.43059 25.75617 25.78261 25.91577 26.23710 26.93604 27.40304 28.08423 28.67774 36.11909 50.22687 50.28277 50.46952 215.99983 216.17901 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 36 37 Cl Cl O O O N 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 H H H -0.424642 -0.211320 -0.612944 -0.543572 -0.792396 -0.723889 0.481879 0.149756 0.029238 -0.101765 -0.124781 0.646757 -0.149147 -0.355662 0.649290 -0.121378 0.319258 0.664649 0.020282 -0.766742 -0.000870 -0.445816 0.151825 0.162619 0.138620 0.155682 0.267863 0.187172 0.173094 0.141679 0.136561 0.147568 0.139262 0.171084 0.147858 0.149214 0.143714 -0.00000 -3.3999 -1.3023 -0.0598 3.6412 -121.3368 -145.7761 -143.0727 11.7981 -0.4233 0.7357 15.3917 -9.0475 -6.3442 11.7981 -0.4233 0.7357 -161.4843 -26.4828 3.1535 -0.4247 20.4055 7.3904 -30.6005 -9.7735 2.4460 12.8033 -14998.8952 -1652.9230 -780.9500 507.0588 42.6982 -18.0580 16.0280 -15.5332 -3.0906 -2870.6853 -2783.2474 -408.4747 -46.7483 1.0879 -18.1050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-06-01T00:00:00.000 0 Single Point etobenzanid CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1819.9722527 RMSD=6.927e-09 Dipole=1.3459493,-0.4108191,-0.2681787 Quadrupole=11.8679355,-4.6805403,-7.1873952,-6.2100025,-5.4266153,-1.1589276 PG=C01 [X(C16H15Cl2N1O3)] 0 -2.7815362485 -1.1499780305 -1.7988116225 0 -5.8958159325 -0.4673282489 -1.9005877109 0 4.8402516881 -1.4963065157 0.388144605 0 6.4291525065 0.245130551 0.3033806275 0 -0.4145703781 1.8216003543 1.790323497 0 -1.2746387422 0.375138497 0.2280141751 0 1.073755715 0.2375759738 0.8220998748 0 3.6391933367 -0.8655515174 0.5576828469 0 -2.6324792147 0.7105295276 0.2106297633 0 1.2454291337 -1.0631329828 0.3240891324 0 2.208795889 0.9635213098 1.1943883881 0 -0.2576691011 0.8944577053 1.0122478953 0 2.5121435208 -1.6109073791 0.1947325435 0 3.4865741235 0.434246557 1.0544317851 0 -3.4731206619 0.0490050179 -0.7138133707 0 -3.2012218777 1.6611285688 1.0702588649 0 6.0180403768 -0.9165795559 0.9474708312 0 -4.8374877447 0.3409098944 -0.7636532033 0 -4.5615666404 1.9350773622 1.0052731781 0 -5.3885596093 1.2861167955 0.0968043973 0 6.8504746574 0.0573748722 -1.0570606802 0 7.2909376857 1.4029001081 -1.5978199817 0 0.3915109094 -1.6813618111 0.0689360105 0 2.0751388701 1.9631576427 1.5890407291 0 2.652766973 -2.6209932239 -0.1695169994 0 4.3498357107 1.035408963 1.3013934875 0 -0.9996069242 -0.3024975959 -0.4664482288 0 -2.5618532868 2.1724762385 1.77155745 0 5.848646728 -0.6517765702 1.9945611319 0 6.7631786838 -1.7150847602 0.8652866668 0 -4.9838841265 2.6726000894 1.677305957 0 -6.4476079565 1.4996100026 0.0435078568 0 7.6744370637 -0.6699812177 -1.0810963471 0 6.020512342 -0.3520358454 -1.6428663791 0 8.1152386707 1.8058404033 -1.0051805558 0 6.4632065361 2.114967118 -1.5683650419 0 7.6235909673 1.3016222943 -2.6342272869