Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization ofurace CONF1 octanol EM64L-G16RevC.01 11-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 74 74 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClNO3)] C1[X(C14H16ClNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 265.60769999999985 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0262,-2.9597,.7373;3.647,.6955,-.3624;2.4151,1.9836,.9385;1.7581,-1.1468,1.14;.2558,.0906,.0309;1.3383,.6177,-.7866;2.0284,-.3689,-1.7361;3.4918,-.3786,-1.2968;-1.079,.5652,-.16;2.4875,1.1694,.0595;-1.6252,1.4582,.7714;-1.8004,.1477,-1.2835;.5928,-.8407,.9513;-2.9255,1.9099,.5667;-3.0935,.6333,-1.4555;-.8618,1.9154,1.9775;-1.2195,-.7825,-2.3031;-.5174,-1.5404,1.7054;-3.6551,1.5038,-.5378;.9271,1.4636,-1.339;1.937,-.0202,-2.763;1.5978,-1.3665,-1.6923;3.7735,-1.3055,-.7994;4.182,-.2027,-2.1196;-3.3661,2.5947,1.2805;-3.6666,.3165,-2.3181;.1457,2.2425,1.7287;-1.3746,2.7459,2.4607;-.7651,1.1287,2.7307;-.6979,-1.6229,-1.8479;-2.0033,-1.1893,-2.9408;-.5124,-.2695,-2.9579;-.131,-1.9033,2.6541;-1.4027,-.9381,1.8817;-4.664,1.8675,-.684; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3994018/Gau-35436.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3994018/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 ofurace CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 16 14 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 1 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 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 1.0078250 3 0 0 0 2 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 18 8 10 10 13 6 9 13 7 10 20 8 21 22 23 24 11 12 14 16 15 17 18 19 25 19 26 27 28 29 30 31 32 33 34 35 1.7918 1.4321 1.3218 1.2003 1.2195 1.4553 1.4295 1.352 1.5334 1.53 1.0907 1.528 1.0883 1.0875 1.089 1.0882 1.4012 1.399 1.3916 1.4989 1.3919 1.4975 1.5136 1.3846 1.0829 1.384 1.083 1.0881 1.0891 1.0934 1.0888 1.0892 1.0918 1.0867 1.0852 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 8 6 6 9 5 5 5 7 7 10 6 6 6 8 8 21 2 2 2 7 7 23 5 5 11 2 2 3 9 9 14 9 9 15 4 4 5 11 11 19 12 12 19 11 11 11 27 27 28 12 12 12 30 30 31 1 1 1 13 13 33 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 10 9 13 13 7 10 20 10 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 12 12 3 6 6 14 16 16 15 17 17 5 18 18 19 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 15 35 35 112.4685 119.9519 116.5218 123.5259 116.7113 112.2457 106.558 103.6765 110.8019 106.4736 104.8973 109.8926 112.7773 110.7138 111.2148 107.382 106.6553 108.2015 107.6604 112.6089 112.8936 108.5941 119.1346 119.3194 121.5353 121.9982 110.673 127.1769 118.2488 122.0565 119.6875 118.3072 122.1537 119.5343 121.0938 120.5095 118.3477 120.9656 119.2395 119.7933 120.9636 119.209 119.8258 112.2906 110.4713 112.328 107.9494 106.9706 106.5439 112.3701 110.5783 111.572 107.5358 107.6494 106.882 107.7762 107.9465 107.2023 109.1818 115.0039 109.4883 119.9705 120.0246 120.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 10 10 10 8 8 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 10 10 10 20 20 20 5 5 7 7 20 20 6 6 6 21 21 21 22 22 22 5 5 12 12 5 5 11 11 9 9 16 16 9 9 9 14 14 14 9 9 17 17 9 9 9 15 15 15 4 4 4 5 5 5 11 11 25 25 12 12 26 26 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 23 24 3 6 7 10 20 7 10 20 11 12 11 12 4 18 4 18 8 21 22 8 21 22 8 21 22 2 3 2 3 2 3 2 23 24 2 23 24 2 23 24 14 16 14 16 15 17 15 17 19 25 19 25 27 28 29 27 28 29 19 26 19 26 30 31 32 30 31 32 1 33 34 1 33 34 15 35 15 35 14 35 14 35 13.6822 -107.7022 135.1076 172.7984 -11.3813 -114.9753 125.5665 9.3834 65.2542 -54.2041 -170.3872 -104.4931 74.3345 75.2606 -105.9118 4.8738 -172.5936 -174.8877 7.6449 -120.106 120.8496 1.0805 3.8544 -115.19 125.041 117.7233 -1.3211 -121.0901 131.0118 -53.4375 4.1888 179.7395 -112.7543 62.7964 -10.0807 108.4588 -128.1195 108.4103 -133.0502 -9.6284 -132.2893 -13.7498 109.672 179.9144 -1.0676 1.1138 -179.8683 -179.3647 -0.1631 -0.5662 178.6354 -0.9133 179.5513 -179.9552 0.5093 48.2031 168.7707 -72.4197 -132.7926 -12.2251 106.5845 -0.201 -179.755 -179.424 1.0219 44.8476 165.0161 -76.1682 -135.9604 -15.7919 103.0239 -90.0778 26.9312 150.4356 87.4049 -155.5861 -32.0817 0.1789 -179.7703 179.7118 -0.2374 0.3948 -179.656 179.9461 -0.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 541 A 522 A 829 541 1678.0212082272 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.07D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 2.75D-07 NBFU= 520 Berny optimization. local minimum Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00239 0.00599 0.00809 0.00950 0.01141 0.01380 0.01626 0.01635 0.01923 0.02138 0.02239 0.02248 0.02267 0.02292 0.02333 0.02923 0.02948 0.03689 0.03966 0.04337 0.04920 0.05210 0.05346 0.05833 0.05883 0.06976 0.07088 0.07133 0.07199 0.07299 0.07340 0.07616 0.08517 0.08863 0.11475 0.11733 0.15341 0.15572 0.15849 0.15974 0.16000 0.16003 0.16005 0.16016 0.16023 0.16061 0.16227 0.17316 0.20348 0.21546 0.22103 0.23220 0.23574 0.23774 0.24427 0.24964 0.25181 0.25309 0.25563 0.27383 0.28383 0.28763 0.29476 0.30245 0.31787 0.32716 0.33298 0.34325 0.34459 0.34560 0.34709 0.34795 0.34911 0.34935 0.34983 0.35026 0.35078 0.35124 0.35153 0.35343 0.35627 0.35646 0.35708 0.35951 0.36892 0.40752 0.41382 0.44404 0.45644 0.47180 0.48046 0.48715 0.50180 0.54800 0.55619 0.59481 0.94473 1.05957 -5.30685042e-08 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 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 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.44807 2.75641 2.52503 2.28267 2.32854 2.78068 2.73557 2.56703 2.91428 2.90852 2.05821 2.90128 2.05857 2.05473 2.05864 2.05741 2.65951 2.65540 2.64236 2.84614 2.64375 2.84602 2.87145 2.63031 2.04987 2.62832 2.04990 2.06144 2.06239 2.07077 2.06068 2.06268 2.06874 2.05292 2.05004 2.04989 1.95388 2.07944 2.04317 2.16036 2.03014 1.96202 1.85260 1.81707 1.94470 1.85134 1.83273 1.92032 1.94661 1.93834 1.93472 1.89136 1.86140 1.86375 1.86081 1.96731 1.98310 1.91933 2.07603 2.07800 2.12903 2.13126 1.93191 2.21791 2.05913 2.12475 2.09922 2.06018 2.12970 2.09313 2.11764 2.09857 2.06684 2.11114 2.07816 2.09388 2.11077 2.07772 2.09469 1.94782 1.92834 1.94680 1.89976 1.86147 1.87679 1.95527 1.92859 1.93453 1.88919 1.87497 1.87854 1.90364 1.86497 1.85846 1.89490 1.99788 1.93904 2.09604 2.09346 2.09368 0.23544 -1.87201 2.35982 3.01338 -0.19328 -2.00434 2.18648 0.16983 1.11586 -0.97650 -2.99315 -1.75204 1.37249 1.41246 -1.74620 0.06571 -3.05794 -3.09836 0.06118 -2.09866 2.09742 -0.00202 0.07014 -2.01697 2.16678 2.05825 -0.02886 -2.12829 2.28179 -0.92890 0.06973 -3.14095 -1.98399 1.08851 -0.17614 1.86365 -2.22109 1.89890 -2.34449 -0.14605 -2.28065 -0.24086 1.95758 3.13763 -0.01863 0.01362 3.14055 -3.13755 -0.01628 -0.01357 3.10770 -0.00556 3.13782 -3.13271 0.01067 0.89477 3.01109 -1.18550 -2.26182 -0.14550 1.94110 0.00544 -3.13353 -3.11627 0.02795 0.75150 2.85958 -1.34259 -2.41079 -0.30271 1.77830 -1.52896 0.49718 2.67462 1.59489 -2.66215 -0.48471 -0.00215 3.13962 3.13764 -0.00377 0.00222 -3.13956 3.14116 -0.00061 0.00002 0.00001 -0.00006 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00062 0.00023 -0.00042 0.00011 -0.00008 0.00012 -0.00019 -0.00012 -0.00012 0.00017 -0.00003 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0.00007 0.00015 0.00012 0.00024 0.00020 -0.00020 -0.00015 -0.00028 -0.00023 -0.00025 -0.00030 -0.00030 -0.00041 -0.00046 -0.00046 -0.00031 -0.00035 -0.00036 -0.00001 0.00019 0.00011 0.00031 0.00003 0.00023 0.00057 0.00061 0.00059 0.00065 0.00068 0.00066 0.00060 0.00063 0.00061 -0.00001 -0.00006 0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00005 -0.00007 0.00001 -0.00002 0.00045 0.00045 0.00051 0.00040 0.00040 0.00045 -0.00004 0.00000 -0.00000 0.00004 -0.00041 -0.00040 -0.00042 -0.00045 -0.00044 -0.00046 -0.00000 -0.00005 0.00004 -0.00004 -0.00010 -0.00000 0.00003 0.00001 0.00005 0.00003 0.00002 0.00004 -0.00002 -0.00000 3.44815 2.75644 2.52494 2.28269 2.32853 2.78065 2.73552 2.56700 2.91423 2.90851 2.05821 2.90127 2.05856 2.05473 2.05863 2.05741 2.65947 2.65534 2.64234 2.84611 2.64374 2.84601 2.87143 2.63032 2.04986 2.62831 2.04990 2.06144 2.06240 2.07077 2.06067 2.06268 2.06875 2.05293 2.05004 2.04988 1.95393 2.07948 2.04308 2.16041 2.03008 1.96191 1.85265 1.81710 1.94474 1.85139 1.83274 1.92037 1.94661 1.93835 1.93467 1.89134 1.86143 1.86375 1.86079 1.96734 1.98309 1.91931 2.07602 2.07798 2.12904 2.13128 1.93191 2.21791 2.05913 2.12471 2.09925 2.06018 2.12968 2.09315 2.11758 2.09859 2.06688 2.11114 2.07816 2.09389 2.11077 2.07772 2.09469 1.94779 1.92835 1.94681 1.89977 1.86143 1.87683 1.95531 1.92860 1.93450 1.88917 1.87498 1.87854 1.90365 1.86490 1.85842 1.89494 1.99788 1.93909 2.09603 2.09348 2.09367 0.23490 -1.87259 2.35927 3.01346 -0.19302 -2.00425 2.18666 0.16998 1.11589 -0.97639 -2.99307 -1.75189 1.37260 1.41270 -1.74599 0.06551 -3.05810 -3.09863 0.06094 -2.09891 2.09712 -0.00232 0.06973 -2.01743 2.16632 2.05794 -0.02921 -2.12865 2.28178 -0.92870 0.06984 -3.14064 -1.98396 1.08874 -0.17557 1.86426 -2.22050 1.89955 -2.34381 -0.14539 -2.28006 -0.24023 1.95819 3.13762 -0.01870 0.01365 3.14052 -3.13750 -0.01627 -0.01355 3.10768 -0.00561 3.13774 -3.13270 0.01065 0.89523 3.01154 -1.18498 -2.26142 -0.14511 1.94155 0.00540 -3.13352 -3.11627 0.02799 0.75109 2.85918 -1.34301 -2.41124 -0.30315 1.77784 -1.52896 0.49713 2.67466 1.59485 -2.66225 -0.48471 -0.00212 3.13963 3.13769 -0.00374 0.00224 -3.13952 3.14114 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.001333 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.653478e-08 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 18 8 10 10 13 6 9 13 7 10 20 8 21 22 23 24 11 12 14 16 15 17 18 19 25 19 26 27 28 29 30 31 32 33 34 35 1.8246 1.4586 1.3362 1.2079 1.2322 1.4715 1.4476 1.3584 1.5422 1.5391 1.0892 1.5353 1.0893 1.0873 1.0894 1.0887 1.4074 1.4052 1.3983 1.5061 1.399 1.506 1.5195 1.3919 1.0847 1.3908 1.0848 1.0909 1.0914 1.0958 1.0905 1.0915 1.0947 1.0864 1.0848 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 8 6 6 9 5 5 5 7 7 10 6 6 6 8 8 21 2 2 2 7 7 23 5 5 11 2 2 3 9 9 14 9 9 15 4 4 5 11 11 19 12 12 19 11 11 11 27 27 28 12 12 12 30 30 31 1 1 1 13 13 33 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 10 9 13 13 7 10 20 10 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 12 12 3 6 6 14 16 16 15 17 17 5 18 18 19 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 15 35 35 111.9489 119.1434 117.065 123.7794 116.3185 112.4156 106.1461 104.1102 111.4232 106.0739 105.0078 110.0263 111.5327 111.059 110.8511 108.367 106.6501 106.785 106.6166 112.7188 113.6235 109.9696 118.9478 119.0604 121.9842 122.1123 110.6902 127.077 117.9793 121.7392 120.2762 118.0397 122.0225 119.9275 121.3317 120.239 118.4213 120.9597 119.0699 119.9703 120.9383 119.0447 120.0168 111.6017 110.486 111.5437 108.8484 106.6542 107.5324 112.0289 110.5003 110.8406 108.2426 107.4278 107.6325 109.0704 106.855 106.4817 108.5695 114.4701 111.0989 120.0942 119.9465 119.9592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 10 8 8 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 10 10 10 20 20 20 5 5 7 7 20 20 6 6 6 21 21 21 22 22 22 5 5 12 12 5 5 11 11 9 9 16 16 9 9 9 14 14 14 9 9 17 17 9 9 9 15 15 15 4 4 4 5 5 5 11 11 25 25 12 12 26 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 7 23 24 3 6 7 10 20 7 10 20 11 12 11 12 4 18 4 18 8 21 22 8 21 22 8 21 22 2 3 2 3 2 3 2 23 24 2 23 24 2 23 24 14 16 14 16 15 17 15 17 19 25 19 25 27 28 29 27 28 29 19 26 19 26 30 31 32 30 31 32 1 33 34 1 33 34 15 35 15 35 14 35 14 13.4896 -107.258 135.2076 172.654 -11.0743 -114.8404 125.276 9.7306 63.9343 -55.9493 -171.4946 -100.3844 78.6376 80.9283 -100.0497 3.7648 -175.2072 -177.5228 3.5053 -120.2442 120.1732 -0.1157 4.0187 -115.5638 124.1472 117.9292 -1.6534 -121.9423 130.7367 -53.2218 3.9951 -179.9633 -113.6744 62.3672 -10.0921 106.7793 -127.2591 108.7991 -134.3295 -8.3679 -130.6718 -13.8004 112.1611 179.7727 -1.0676 0.7805 179.9402 -179.7684 -0.9328 -0.7773 178.0582 -0.3186 179.7836 -179.4911 0.6111 51.2668 172.5227 -67.924 -129.5925 -8.3366 111.2167 0.312 -179.5379 -178.5489 1.6013 43.0577 163.8421 -76.9249 -138.1282 -17.3438 101.8892 -87.6031 28.4863 153.2444 91.3805 -152.5301 -27.772 -0.1233 179.8872 179.7737 -0.2158 0.1271 -179.8835 179.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456747364 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.60769999999985 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0.2539838 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.08D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.04D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 -1.78781596e+00 2.56606361e-01 2.05056310e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 8 7 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 1 -0.004503043 -0.010089563 -0.005211730 0.014306905 0.002639821 0.003277915 -0.002490625 0.010227425 0.011142221 0.017596878 -0.006486188 0.003787397 0.000383547 -0.001950409 0.001473590 -0.000049883 0.004484768 -0.005971587 -0.001372695 -0.003739205 -0.005754228 0.002184332 -0.009998972 -0.009003270 -0.004395013 0.002620063 -0.001271795 -0.005612264 -0.000321154 -0.003667446 0.000980111 0.001504864 0.002867228 0.000431817 -0.001696545 -0.002463820 -0.011780025 0.002098541 0.001809511 -0.002455314 0.003117942 0.002608485 -0.003265191 -0.001153265 -0.003445053 0.001741892 0.002659395 0.003798569 0.000518904 -0.003640627 -0.003494079 -0.000764319 0.006007208 0.008168922 -0.004464350 0.001593704 -0.000650841 0.000424404 -0.000040953 0.001299174 -0.000053592 0.000685377 -0.000827396 -0.000595220 0.000233037 0.001952615 -0.000160981 0.000008485 0.002435609 0.001068552 0.001571567 -0.000209793 -0.000205901 0.000866025 0.001057574 -0.000385918 -0.000595811 -0.001120656 0.002243901 -0.000533515 -0.001268165 -0.001341269 0.001411866 0.000407308 0.000683298 -0.001967596 0.000259950 0.001408543 -0.000455957 0.001263820 -0.001744031 -0.000364326 -0.000728982 0.001654250 0.001176581 -0.000276571 0.001589151 -0.000592292 -0.000614829 0.000040766 0.000118523 -0.001419164 -0.001617613 0.000601188 -0.000210485 0.017596878 0.004126593 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1284.09149680965 -1284.09152841015 -0.000031600507 -1284.09152868712 -0.000000276964 -1284.09152872751 -0.000000040395 -1284.09152875260 -0.000000025083 -1284.09152875609 -0.000000003491 -1284.09152875623 -0.000000000141 -1284.09152875617 0.000000000057 -1284.09152875621 -0.000000000039 -1284.09152876 9 1.279531262101e+03 -6.341959163983e+03 2.114593741435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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) PT39188.300S 2022-07-11T22:35:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O O N 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 H 0.044471 -0.085708 -0.390738 -0.340107 0.511118 0.041459 -0.096171 -0.467254 -0.604179 0.096318 0.029068 0.239255 0.406571 -0.086049 0.092669 -0.584867 -0.626647 -1.044077 -0.293814 0.255187 0.202173 0.224072 0.208798 0.191983 0.150365 0.150170 0.194497 0.164373 0.189223 0.165625 0.169323 0.192067 0.269899 0.272915 0.158011 -0.00000 -101.55351 -19.17864 -19.12404 -19.11499 -14.37048 -10.31575 -10.29863 -10.24133 -10.23859 -10.23021 -10.21985 -10.19415 -10.19353 -10.18182 -10.17864 -10.17449 -10.17431 -10.16424 -10.16006 -9.46781 -7.23252 -7.22259 -7.22231 -1.12225 -1.06781 -1.04052 -0.96646 -0.86606 -0.86501 -0.80573 -0.79142 -0.76361 -0.74452 -0.71417 -0.69833 -0.68415 -0.64565 -0.62798 -0.59182 -0.58326 -0.55441 -0.54351 -0.51903 -0.50486 -0.49376 -0.48380 -0.48031 -0.47235 -0.45740 -0.44269 -0.43763 -0.43501 -0.43293 -0.42768 -0.42110 -0.41025 -0.40987 -0.40551 -0.39336 -0.38752 -0.37769 -0.36563 -0.35988 -0.35478 -0.35207 -0.35087 -0.32420 -0.31217 -0.31119 -0.30254 -0.28763 -0.27261 -0.25598 -0.25018 -0.04481 -0.02645 -0.01751 -0.01498 0.00348 0.01213 0.01556 0.01854 0.03050 0.03269 0.03500 0.03937 0.04609 0.05180 0.05427 0.05880 0.06440 0.06584 0.07234 0.07417 0.07872 0.08557 0.08675 0.09089 0.09361 0.09673 0.10419 0.10943 0.11209 0.11655 0.12114 0.12401 0.12643 0.13168 0.13189 0.13702 0.13884 0.14600 0.14638 0.14788 0.14975 0.15741 0.15993 0.16498 0.16845 0.17130 0.17433 0.17697 0.17940 0.18196 0.18771 0.19089 0.19269 0.19749 0.20094 0.20378 0.20597 0.21090 0.21310 0.21414 0.21594 0.22351 0.22541 0.22856 0.23224 0.23419 0.23900 0.24202 0.24467 0.24850 0.25724 0.25874 0.26378 0.26481 0.26690 0.26916 0.27579 0.27906 0.28156 0.28857 0.29109 0.29338 0.29861 0.30588 0.30804 0.31234 0.31481 0.31564 0.32152 0.32283 0.33174 0.33668 0.34373 0.34424 0.35216 0.35511 0.35970 0.36805 0.37119 0.37588 0.38602 0.38737 0.39211 0.40294 0.40620 0.41015 0.41584 0.42007 0.42400 0.43927 0.44962 0.45806 0.46613 0.47415 0.47696 0.48699 0.49099 0.49711 0.50768 0.51064 0.51598 0.52284 0.52844 0.53713 0.54994 0.55104 0.55755 0.56942 0.58010 0.58587 0.58983 0.59561 0.59642 0.61006 0.61747 0.62551 0.62991 0.63657 0.64165 0.65091 0.65536 0.65956 0.66617 0.67830 0.68473 0.69367 0.69731 0.69934 0.70937 0.71211 0.71387 0.71813 0.72280 0.72630 0.73427 0.73649 0.73797 0.74350 0.75080 0.75430 0.76766 0.76966 0.78030 0.79047 0.79593 0.79957 0.81731 0.83134 0.83367 0.85152 0.85564 0.86026 0.87168 0.88348 0.89989 0.90076 0.91814 0.92847 0.93778 0.94323 0.95853 0.96290 0.96820 0.98611 0.99695 1.01061 1.01760 1.02185 1.03125 1.04599 1.05112 1.05385 1.06061 1.07110 1.08354 1.10399 1.11889 1.12887 1.13951 1.15263 1.16312 1.17818 1.18121 1.19895 1.21725 1.22541 1.23265 1.24239 1.24951 1.26633 1.27401 1.28370 1.29279 1.31076 1.31864 1.33196 1.34492 1.35978 1.36857 1.39060 1.39384 1.40781 1.41218 1.43486 1.44957 1.47262 1.48472 1.49724 1.50977 1.52186 1.52579 1.53197 1.53934 1.54068 1.55527 1.55754 1.57047 1.57611 1.58208 1.59203 1.60260 1.60401 1.61197 1.61747 1.62863 1.64505 1.65011 1.66221 1.66537 1.67719 1.69009 1.69426 1.70103 1.70757 1.71495 1.72990 1.73324 1.75175 1.75539 1.76235 1.76725 1.77855 1.79274 1.80191 1.81323 1.82030 1.84011 1.84290 1.84965 1.85618 1.88055 1.88921 1.90281 1.91276 1.91496 1.92429 1.93253 1.93667 1.94770 1.95885 1.96292 1.98953 1.99702 2.01767 2.03744 2.05703 2.06935 2.08585 2.09698 2.10576 2.12146 2.12750 2.13982 2.16067 2.17601 2.18906 2.19407 2.20650 2.22834 2.23506 2.24918 2.26168 2.27952 2.30011 2.31263 2.32644 2.35498 2.37338 2.39465 2.40826 2.42248 2.44435 2.45665 2.46432 2.47597 2.49042 2.49498 2.50402 2.52197 2.53874 2.54551 2.55193 2.56713 2.57715 2.58365 2.60259 2.61188 2.61899 2.64561 2.64951 2.65712 2.66876 2.68541 2.69507 2.71333 2.71884 2.72522 2.73716 2.75168 2.75464 2.76277 2.77228 2.78332 2.79784 2.81196 2.81827 2.82443 2.83269 2.84528 2.85308 2.86321 2.88522 2.88822 2.89839 2.91795 2.92668 2.94845 2.95649 2.98395 2.99081 3.01939 3.03508 3.03970 3.05974 3.07590 3.08680 3.11150 3.13153 3.15315 3.18617 3.20322 3.22004 3.23250 3.25167 3.25987 3.27411 3.31685 3.33988 3.35652 3.37007 3.42552 3.44126 3.46065 3.48975 3.56646 3.57129 3.59630 3.60388 3.68493 3.69933 3.73750 3.78083 3.79088 3.82230 3.83320 3.85101 3.87598 3.92833 3.97055 3.99027 4.02332 4.05244 4.09147 4.10432 4.12620 4.13352 4.18620 4.26783 4.30679 4.34746 4.35950 4.85285 4.90994 5.01709 5.03880 5.07821 5.14489 5.20236 5.29271 5.36209 5.59906 5.81382 5.88456 9.80713 23.62699 23.81611 23.82798 23.84150 23.85443 23.92076 23.92630 23.94524 23.95490 23.98674 24.01402 24.08194 24.09878 24.18542 25.97072 26.08845 26.52973 35.60255 49.90176 50.02568 50.04335 215.80715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O O N 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 H 0.051729 -0.101322 -0.383975 -0.340933 0.528040 0.054748 -0.100563 -0.450703 -0.740421 0.105082 0.037526 0.253321 0.345107 -0.076994 0.128915 -0.588605 -0.635516 -0.985305 -0.272983 0.254020 0.201570 0.223792 0.212205 0.195803 0.152096 0.152446 0.193481 0.163997 0.188629 0.164112 0.171974 0.192714 0.270665 0.275260 0.160084 -0.00000 -1.78693248e+00 4.24394494e-02 2.10272063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5419 0.1079 5.3446 7.0147 -123.7939 -132.4212 -108.4121 11.5103 16.5038 -0.2720 -2.2515 -10.8788 13.1303 11.5103 16.5038 -0.2720 -28.7233 -0.8006 1.0140 -13.5564 12.6224 56.1459 -0.3843 11.8207 11.5575 -16.6734 -3369.2405 -1936.7513 -1179.8206 167.2213 94.8395 34.4728 22.7221 38.4526 -20.0069 -921.7846 -733.4118 -514.7846 3.4332 53.0682 -8.7600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1284.0915288 6.617E-9 1.352E-5 -2.9594168,-7.4291823,10.3885991,-8.5966921,-12.0703159,0.2379924 C01 [X(C14H16Cl1N1O3)] -1.8401383 0.0561704 -2.0559909 -0.000009175 -0.000020498 -0.000020079 -0.000061426 0.000013889 0.000030694 -0.000006875 0.000011820 0.000035534 -0.000007825 0.000001129 -0.000023327 -0.000012489 0.000008206 -0.000016068 0.000003080 -0.000008235 -0.000013949 -0.000006214 0.000014281 0.000018277 -0.000008126 -0.000000555 -0.000003376 -0.000002590 -0.000006427 0.000003485 0.000064620 -0.000026589 -0.000032575 -0.000000417 -0.000001107 -0.000004315 0.000006013 0.000011036 0.000011336 0.000001221 -0.000000109 0.000009841 0.000009342 -0.000007098 0.000007760 0.000004598 0.000012338 0.000004698 -0.000006505 -0.000008774 -0.000001439 0.000003624 0.000007719 0.000005396 0.000013581 0.000021873 0.000008922 -0.000001217 -0.000001114 -0.000000482 0.000000750 0.000002965 0.000004357 0.000000565 0.000006036 -0.000000784 0.000001091 0.000000650 -0.000005137 0.000002764 0.000000202 -0.000007643 -0.000001167 0.000007053 0.000001972 0.000003485 -0.000008948 0.000007797 0.000003072 0.000007363 -0.000000296 0.000001042 -0.000010249 0.000008088 -0.000000762 -0.000007808 0.000006740 0.000001597 -0.000015474 0.000000899 0.000001343 0.000006408 -0.000008587 0.000002114 0.000008091 -0.000004201 0.000000866 0.000013652 -0.000002489 -0.000001163 -0.000019059 -0.000010094 -0.000001640 -0.000012303 -0.000012827 0.000002822 -0.000000364 0.000001869 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1041,-3.0608,.7214;3.6768,.7197,-.314;2.4113,1.9645,1.0311;1.7452,-1.2732,1.0768;.2556,.0724,.04;1.352,.6432,-.7582;2.0492,-.3145,-1.7457;3.5193,-.3402,-1.3038;-1.091,.5657,-.1574;2.4986,1.1788,.1178;-1.6159,1.4978,.7571;-1.8269,.1159,-1.2667;.5766,-.9187,.9118;-2.9167,1.9645,.5443;-3.1242,.6101,-1.4396;-.8227,1.9752,1.9451;-1.2506,-.8488,-2.2694;-.546,-1.606,1.6708;-3.6663,1.5248,-.543;.9347,1.5087,-1.271;1.9528,.0634,-2.7628;1.6163,-1.3112,-1.708;3.7948,-1.2727,-.8127;4.2204,-.1221,-2.1077;-3.3402,2.6807,1.2403;-3.7097,.268,-2.2863;.1683,2.3247,1.6521;-1.3468,2.7866,2.4532;-.6695,1.1728,2.6754;-.6992,-1.6576,-1.7887;-2.044,-1.2895,-2.8758;-.5593,-.3387,-2.9479;-.1507,-1.977,2.6122;-1.4233,-.9886,1.8319;-4.6746,1.8963,-.6912; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization ofurace CONF1 octanol EM64L-G16RevC.01 99 C1[X(C14H16ClNO3)] 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1041,-3.0608,.7214;3.6768,.7197,-.314;2.4113,1.9645,1.0311;1.7452,-1.2732,1.0768;.2556,.0724,.04;1.352,.6432,-.7582;2.0492,-.3145,-1.7457;3.5193,-.3402,-1.3038;-1.091,.5657,-.1574;2.4986,1.1788,.1178;-1.6159,1.4978,.7571;-1.8269,.1159,-1.2667;.5766,-.9187,.9118;-2.9167,1.9645,.5443;-3.1242,.6101,-1.4396;-.8227,1.9752,1.9451;-1.2506,-.8488,-2.2694;-.546,-1.606,1.6708;-3.6663,1.5248,-.543;.9347,1.5087,-1.271;1.9528,.0634,-2.7628;1.6163,-1.3112,-1.708;3.7948,-1.2727,-.8127;4.2204,-.1221,-2.1077;-3.3402,2.6807,1.2403;-3.7096,.268,-2.2863;.1683,2.3247,1.6521;-1.3468,2.7866,2.4532;-.6695,1.1728,2.6754;-.6992,-1.6576,-1.7887;-2.044,-1.2895,-2.8758;-.5593,-.3387,-2.9479;-.1507,-1.977,2.6122;-1.4233,-.9886,1.8319;-4.6746,1.8963,-.6912; Optimization ofurace CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 16 14 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 1 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 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 1.0078250 3 0 0 0 2 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 1 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 18 8 10 10 13 6 9 13 7 10 20 8 21 22 23 24 11 12 14 16 15 17 18 19 25 19 26 27 28 29 30 31 32 33 34 35 1.8246 1.4586 1.3362 1.2079 1.2322 1.4715 1.4476 1.3584 1.5422 1.5391 1.0892 1.5353 1.0893 1.0873 1.0894 1.0887 1.4074 1.4052 1.3983 1.5061 1.399 1.506 1.5195 1.3919 1.0847 1.3908 1.0848 1.0909 1.0914 1.0958 1.0905 1.0915 1.0947 1.0864 1.0848 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 8 6 6 9 5 5 5 7 7 10 6 6 6 8 8 21 2 2 2 7 7 23 5 5 11 2 2 3 9 9 14 9 9 15 4 4 5 11 11 19 12 12 19 11 11 11 27 27 28 12 12 12 30 30 31 1 1 1 13 13 33 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 10 9 13 13 7 10 20 10 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 12 12 3 6 6 14 16 16 15 17 17 5 18 18 19 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 15 35 35 111.9489 119.1434 117.065 123.7794 116.3185 112.4156 106.1461 104.1102 111.4232 106.0739 105.0078 110.0263 111.5327 111.059 110.8511 108.367 106.6501 106.785 106.6166 112.7188 113.6235 109.9696 118.9478 119.0604 121.9842 122.1123 110.6902 127.077 117.9793 121.7392 120.2762 118.0397 122.0225 119.9275 121.3317 120.239 118.4213 120.9597 119.0699 119.9703 120.9383 119.0447 120.0168 111.6017 110.486 111.5437 108.8484 106.6542 107.5324 112.0289 110.5003 110.8406 108.2426 107.4278 107.6325 109.0704 106.855 106.4817 108.5695 114.4701 111.0989 120.0942 119.9465 119.9592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 10 10 10 8 8 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 10 10 10 20 20 20 5 5 7 7 20 20 6 6 6 21 21 21 22 22 22 5 5 12 12 5 5 11 11 9 9 16 16 9 9 9 14 14 14 9 9 17 17 9 9 9 15 15 15 4 4 4 5 5 5 11 11 25 25 12 12 26 26 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 23 24 3 6 7 10 20 7 10 20 11 12 11 12 4 18 4 18 8 21 22 8 21 22 8 21 22 2 3 2 3 2 3 2 23 24 2 23 24 2 23 24 14 16 14 16 15 17 15 17 19 25 19 25 27 28 29 27 28 29 19 26 19 26 30 31 32 30 31 32 1 33 34 1 33 34 15 35 15 35 14 35 14 35 13.4896 -107.258 135.2076 172.654 -11.0743 -114.8404 125.276 9.7306 63.9343 -55.9493 -171.4946 -100.3844 78.6376 80.9283 -100.0497 3.7648 -175.2072 -177.5228 3.5053 -120.2442 120.1732 -0.1157 4.0187 -115.5638 124.1472 117.9292 -1.6534 -121.9423 130.7367 -53.2218 3.9951 -179.9633 -113.6744 62.3672 -10.0921 106.7793 -127.2591 108.7991 -134.3295 -8.3679 -130.6718 -13.8004 112.1611 179.7727 -1.0676 0.7805 179.9402 -179.7684 -0.9328 -0.7773 178.0582 -0.3186 179.7836 -179.4911 0.6111 51.2668 172.5227 -67.924 -129.5925 -8.3366 111.2167 0.312 -179.5379 -178.5489 1.6013 43.0577 163.8421 -76.9249 -138.1282 -17.3438 101.8892 -87.6031 28.4863 153.2444 91.3805 -152.5301 -27.772 -0.1233 179.8872 179.7737 -0.2158 0.1271 -179.8835 179.9754 -0.0351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00131 0.00173 0.00213 0.00559 0.00729 0.01133 0.01516 0.01710 0.01890 0.01965 0.02213 0.02398 0.02418 0.02448 0.02740 0.02892 0.03101 0.03412 0.03948 0.04241 0.04698 0.04737 0.04926 0.05309 0.05588 0.05631 0.05664 0.05785 0.05851 0.06324 0.06604 0.07714 0.08823 0.09047 0.09345 0.10963 0.11117 0.12072 0.12151 0.12282 0.12437 0.12551 0.14238 0.14472 0.15079 0.15306 0.15522 0.16131 0.18408 0.18674 0.19201 0.19290 0.19347 0.19537 0.20111 0.20646 0.21252 0.21971 0.22611 0.23707 0.24539 0.25282 0.25534 0.26729 0.27319 0.28864 0.30857 0.31122 0.31405 0.32945 0.33090 0.33650 0.33812 0.33951 0.34057 0.34181 0.34355 0.34581 0.34816 0.34988 0.35087 0.35266 0.35503 0.35546 0.35551 0.35677 0.37193 0.37767 0.40098 0.44562 0.45163 0.45986 0.47751 0.50447 0.52493 0.61037 0.75748 0.84012 Angle between quadratic step and forces= 83.65 degrees. 1 2 0.00058532 0.00000032 0.00000027 0.00000005 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 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 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.44807 2.75641 2.52503 2.28267 2.32854 2.78068 2.73557 2.56703 2.91428 2.90852 2.05821 2.90128 2.05857 2.05473 2.05864 2.05741 2.65951 2.65540 2.64236 2.84614 2.64375 2.84602 2.87145 2.63031 2.04987 2.62832 2.04990 2.06144 2.06239 2.07077 2.06068 2.06268 2.06874 2.05292 2.05004 2.04989 1.95388 2.07944 2.04317 2.16036 2.03014 1.96202 1.85260 1.81707 1.94470 1.85134 1.83273 1.92032 1.94661 1.93834 1.93472 1.89136 1.86140 1.86375 1.86081 1.96731 1.98310 1.91933 2.07603 2.07800 2.12903 2.13126 1.93191 2.21791 2.05913 2.12475 2.09922 2.06018 2.12970 2.09313 2.11764 2.09857 2.06684 2.11114 2.07816 2.09388 2.11077 2.07772 2.09469 1.94782 1.92834 1.94680 1.89976 1.86147 1.87679 1.95527 1.92859 1.93453 1.88919 1.87497 1.87854 1.90364 1.86497 1.85846 1.89490 1.99788 1.93904 2.09604 2.09346 2.09368 0.23544 -1.87201 2.35982 3.01338 -0.19328 -2.00434 2.18648 0.16983 1.11586 -0.97650 -2.99315 -1.75204 1.37249 1.41246 -1.74620 0.06571 -3.05794 -3.09836 0.06118 -2.09866 2.09742 -0.00202 0.07014 -2.01697 2.16678 2.05825 -0.02886 -2.12829 2.28179 -0.92890 0.06973 -3.14095 -1.98399 1.08851 -0.17614 1.86365 -2.22109 1.89890 -2.34449 -0.14605 -2.28065 -0.24086 1.95758 3.13763 -0.01863 0.01362 3.14055 -3.13755 -0.01628 -0.01357 3.10770 -0.00556 3.13782 -3.13271 0.01067 0.89477 3.01109 -1.18550 -2.26182 -0.14550 1.94110 0.00544 -3.13353 -3.11627 0.02795 0.75150 2.85958 -1.34259 -2.41079 -0.30271 1.77830 -1.52896 0.49718 2.67462 1.59489 -2.66215 -0.48471 -0.00215 3.13962 3.13764 -0.00377 0.00222 -3.13956 3.14116 -0.00061 0.00002 0.00001 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2.09367 0.23412 -1.87345 2.35847 3.01381 -0.19268 -2.00428 2.18665 0.16996 1.11575 -0.97651 -2.99320 -1.75196 1.37253 1.41273 -1.74595 0.06552 -3.05805 -3.09873 0.06088 -2.09957 2.09639 -0.00304 0.06904 -2.01818 2.16557 2.05728 -0.02994 -2.12938 2.28198 -0.92852 0.07009 -3.14040 -1.98375 1.08895 -0.17467 1.86519 -2.21960 1.90055 -2.34277 -0.14437 -2.27909 -0.23922 1.95917 3.13758 -0.01879 0.01361 3.14043 -3.13745 -0.01620 -0.01349 3.10775 -0.00561 3.13774 -3.13265 0.01070 0.89456 3.01093 -1.18562 -2.26215 -0.14578 1.94086 0.00537 -3.13354 -3.11631 0.02796 0.75066 2.85875 -1.34346 -2.41166 -0.30357 1.77741 -1.52864 0.49742 2.67506 1.59514 -2.66199 -0.48435 -0.00209 3.13966 3.13772 -0.00372 0.00223 -3.13952 3.14112 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.003527 0.000585 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.667357e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 74 74 1663.7866176473 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453381702 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.182343 0.000000 6.140711 2.227212 0.000000 3.382381 3.104358 3.305802 0.000000 3.482848 3.499859 3.034739 2.259291 0.000000 4.684199 2.368017 2.463681 2.682206 1.471471 0.000000 4.855180 2.401673 3.610494 2.996371 2.560414 1.542171 0.000000 5.734089 1.458629 3.462789 3.112153 3.553607 2.441647 1.535294 0.000000 3.731501 4.772842 3.954197 3.598401 1.447602 2.517040 3.627455 4.836303 0.000000 5.596273 1.336187 1.207936 2.738500 2.502266 1.539120 2.429914 2.317324 3.651976 0.000000 4.587452 5.455747 4.063425 4.367767 2.459339 3.440223 4.793885 5.830579 1.407354 4.176060 0.000000 3.816613 5.618059 5.163357 4.492354 2.458895 3.262257 3.929228 5.365747 1.405176 4.664410 2.459706 0.000000 2.729461 3.714524 3.419525 1.232208 1.358412 2.414432 3.097696 3.728639 2.475380 2.953588 3.266614 3.404869 0.000000 5.345150 6.764662 5.350253 5.700794 3.727958 4.654550 5.924394 7.081628 2.404637 5.488626 1.398276 2.808037 4.544368 0.000000 4.714525 6.894373 6.211374 5.795690 3.728455 4.527947 5.264313 6.712521 2.404159 5.862168 2.808631 1.399010 4.643549 2.411075 0.000000 5.190227 5.188968 3.360715 4.230821 2.900440 3.716392 5.206961 5.896541 2.545409 3.873530 1.506114 3.844644 3.376488 2.519341 4.314670 0.000000 3.722842 5.528320 5.676089 4.511298 2.907006 3.359080 3.383540 4.893145 2.546962 4.885322 3.847075 1.506049 3.669266 4.313704 2.515507 5.091198 0.000000 1.824640 5.213481 4.680133 2.390207 2.473664 3.815958 4.480606 5.193990 2.890594 4.408685 3.407851 3.637936 1.519506 4.431429 4.607923 3.602371 4.073705 0.000000 5.402925 7.390641 6.293557 6.303679 4.222612 5.099753 6.123460 7.462579 2.775026 6.209871 2.427964 2.427433 5.107793 1.391901 1.390849 3.805156 3.801407 4.943581 0.000000 5.385812 3.009549 2.772706 3.729314 2.059818 1.089156 2.188963 3.178001 2.496543 2.117411 3.258585 3.092946 3.284014 4.282090 4.160588 3.694431 3.366033 4.532974 4.658250 0.000000 5.589786 3.065852 4.268331 4.070953 3.276696 2.171538 1.089347 2.178471 4.037981 3.136909 5.213703 4.065342 4.044882 6.185747 5.275009 5.789880 3.367049 5.356135 6.215918 2.313245 0.000000 4.045264 3.211392 4.343393 2.788086 2.611811 2.188937 1.087316 2.174341 3.640951 3.211233 4.941074 3.753225 2.845732 6.029197 5.122098 5.485815 2.957665 4.022305 6.107867 2.933827 1.765046 0.000000 5.435998 2.057208 3.974048 2.787678 3.881042 3.104921 2.199039 1.089384 5.261179 2.925012 6.278168 5.808401 3.668166 7.573978 7.197961 6.282946 5.268515 5.012110 7.972873 4.015782 2.996901 2.355616 0.000000 6.707522 2.054558 4.180757 4.194406 4.513371 3.261013 2.209552 1.088736 5.699807 3.099956 6.700245 6.110127 4.798832 7.894652 7.411203 6.801211 5.521394 6.260823 8.207365 3.762388 2.367652 2.890521 1.783880 0.000000 6.183373 7.449775 5.799692 6.443610 4.601421 5.492031 6.850750 7.915201 3.389032 6.132449 2.146106 3.892772 5.329613 1.084743 3.393501 2.707745 5.398362 5.135002 2.150012 5.094543 7.133771 7.013853 8.411394 8.730801 0.000000 5.188119 7.658540 7.165895 6.590981 4.601429 5.300631 5.813448 7.320738 3.387959 6.719512 3.893389 2.146508 5.477989 3.394003 1.084762 5.399408 2.700891 5.401794 2.149576 4.913255 5.686130 5.585162 7.801414 7.941660 4.288904 0.000000 5.611549 4.330327 2.355156 3.970188 2.771178 3.168384 4.695595 5.202746 2.820346 3.016250 2.160576 4.168874 3.351820 3.297600 4.831051 1.090865 5.240527 3.995155 4.490239 3.130128 5.271619 5.158211 5.671720 6.045072 3.550401 5.897428 0.000000 6.103275 6.096368 4.101390 5.285436 3.969561 4.710701 6.227341 6.897100 3.436970 4.777634 2.147093 4.604441 4.450218 2.604657 4.801022 1.091372 5.960562 4.532999 3.993628 4.550504 6.746065 6.548799 7.319774 7.762420 2.335758 5.864213 1.774915 0.000000 4.682976 5.294553 3.580788 3.790598 3.001943 4.019543 5.399023 5.972361 2.927596 4.071627 2.163623 4.242275 3.006240 3.196585 4.824440 1.095806 5.373607 2.957375 4.411630 4.273163 6.138521 5.532552 6.170645 6.961738 3.386078 5.888933 1.753839 1.764205 0.000000 2.904145 5.193760 5.544956 3.786051 2.692365 3.250084 3.059338 4.445964 2.785267 4.680365 4.156696 2.165469 3.076763 4.845608 3.338426 5.210935 1.090463 3.463321 4.525846 3.600412 3.308117 2.342650 4.614832 5.163525 5.913582 3.608096 5.333932 6.177670 5.285850 0.000000 4.118365 6.582311 6.760363 5.475522 3.955343 4.444387 4.356888 5.858608 3.426276 5.974063 4.598885 2.147329 4.620695 4.800690 2.614904 5.948963 1.091522 4.797446 3.999216 4.390663 4.221098 3.842165 6.192623 6.418424 5.863793 2.355295 6.201485 6.745192 6.226323 1.767975 0.000000 4.601163 5.099138 5.473724 4.730948 3.124188 3.067869 2.872276 4.397475 2.981186 4.588221 4.268007 2.154006 4.064914 4.801844 3.123162 5.418899 1.094730 4.789411 4.348558 2.908054 2.550739 2.686267 4.938543 4.857785 5.864392 3.275780 5.364990 6.289571 5.823895 1.761425 1.764586 0.000000 2.378861 5.521245 4.959716 2.539077 3.313770 4.525815 5.157021 5.610977 3.875565 4.816568 4.202709 4.715498 2.130832 5.240438 5.652634 4.064059 5.129610 1.086361 5.880250 5.329814 6.122005 4.714857 5.271848 6.695109 5.809352 6.457711 4.419054 4.913983 3.192805 4.446505 5.845978 5.810815 0.000000 2.372623 5.790864 4.905750 3.269621 2.674893 4.132045 5.031113 5.889194 2.546234 4.797592 2.715607 3.314218 2.202581 3.550839 4.018884 3.026155 4.107324 1.084834 4.121637 4.628622 5.797954 4.676995 5.856881 6.937060 4.181805 4.875027 3.680131 3.826677 2.439481 3.752455 4.757911 4.900516 1.790400 0.000000 6.270329 8.442320 7.292611 7.374627 5.307363 6.155942 7.156080 8.515726 3.859773 7.254289 3.407671 3.407448 6.170049 2.149769 2.148958 4.668364 4.663754 5.906830 1.084754 5.652493 7.181470 7.134238 9.043683 9.230483 2.475288 2.475214 5.397090 4.664172 5.281907 5.444122 4.673433 5.198441 6.810361 5.025869 0.000000 C14H16ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9953,3.0893,-.7449;3.6629,-.8586,.223;2.3163,-2.0716,-1.0715;1.7734,1.1885,-1.1468;.2609,-.0846,-.0532;1.3551,-.6865,.725;2.1138,.2567,1.6806;3.5718,.2197,1.2011;-1.098,-.5229,.1855;2.4572,-1.2776,-.1721;-1.6817,-1.4463,-.7018;-1.7871,-.0302,1.3066;.5969,.8816,-.947;-2.9934,-1.8595,-.4494;-3.0974,-.4717,1.5195;-.9384,-1.9698,-1.9026;-1.1484,.9249,2.2803;-.518,1.6014,-1.6871;-3.6971,-1.3767,.6502;.9184,-1.5283,1.2606;2.0294,-.1035,2.7052;1.7184,1.2688,1.6395;3.8699,1.1343,.6897;4.2847,-.0144,1.9899;-3.4618,-2.5681,-1.124;-3.6471,-.0959,2.3758;.0458,-2.3533,-1.63;-1.5061,-2.7671,-2.3855;-.7737,-1.1837,-2.6481;-.5792,1.7053,1.7741;-1.9085,1.4039,2.9002;-.4598,.3976,2.9482;-.1334,1.9442,-2.6435;-1.4222,1.0162,-1.8169;-4.7147,-1.707,.8294; 0.4619236 0.2984638 0.2539838 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= 522 RedAO= T EigKep= 1.08D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.04D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1284.09152875611 -1284.09152875622 -0.000000000117 -1284.09152876 2 1.279531262236e+03 -6.341959161504e+03 2.114593738820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 10802 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9396231756. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 136503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 1.86D+02 6.09D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 3.34D+01 6.83D-01. 105 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 3.18D-01 5.95D-02. 105 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 1.31D-03 3.10D-03. 105 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 2.96D-06 1.53D-04. 97 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 5.32D-09 4.41D-06. 32 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 7.20D-12 2.14D-07. 3 vectors produced by pass 7 Test12= 3.30D-14 1.00D-09 XBig12= 8.71D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 657 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.547 22.374 237.674 -13.033 31.878 246.493 299.517 25.662 264.789 -17.246 38.216 274.712 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22935.400S 2022-07-11T23:23:32.000 -101.55351 -19.17864 -19.12404 -19.11499 -14.37048 -10.31575 -10.29863 -10.24133 -10.23859 -10.23021 -10.21985 -10.19415 -10.19353 -10.18182 -10.17864 -10.17449 -10.17431 -10.16424 -10.16006 -9.46781 -7.23252 -7.22258 -7.22231 -1.12225 -1.06781 -1.04052 -0.96646 -0.86606 -0.86501 -0.80573 -0.79142 -0.76361 -0.74452 -0.71417 -0.69833 -0.68415 -0.64565 -0.62798 -0.59182 -0.58326 -0.55441 -0.54351 -0.51903 -0.50486 -0.49376 -0.48380 -0.48031 -0.47235 -0.45740 -0.44269 -0.43763 -0.43501 -0.43293 -0.42768 -0.42110 -0.41025 -0.40987 -0.40551 -0.39336 -0.38752 -0.37769 -0.36563 -0.35988 -0.35478 -0.35207 -0.35087 -0.32420 -0.31217 -0.31119 -0.30254 -0.28763 -0.27261 -0.25598 -0.25018 -0.04481 -0.02645 -0.01751 -0.01498 0.00348 0.01213 0.01556 0.01854 0.03050 0.03269 0.03500 0.03937 0.04609 0.05180 0.05427 0.05880 0.06440 0.06584 0.07234 0.07417 0.07872 0.08557 0.08675 0.09089 0.09361 0.09673 0.10419 0.10943 0.11209 0.11655 0.12114 0.12401 0.12643 0.13168 0.13189 0.13702 0.13884 0.14600 0.14638 0.14788 0.14975 0.15741 0.15993 0.16498 0.16845 0.17130 0.17433 0.17697 0.17940 0.18196 0.18771 0.19089 0.19269 0.19749 0.20094 0.20378 0.20597 0.21090 0.21310 0.21414 0.21594 0.22351 0.22541 0.22856 0.23224 0.23419 0.23900 0.24202 0.24467 0.24850 0.25724 0.25874 0.26378 0.26481 0.26690 0.26916 0.27579 0.27906 0.28156 0.28857 0.29109 0.29338 0.29861 0.30588 0.30804 0.31234 0.31481 0.31564 0.32152 0.32283 0.33174 0.33668 0.34373 0.34424 0.35216 0.35511 0.35970 0.36805 0.37119 0.37588 0.38602 0.38737 0.39211 0.40294 0.40620 0.41015 0.41584 0.42007 0.42400 0.43927 0.44962 0.45806 0.46613 0.47415 0.47696 0.48699 0.49099 0.49711 0.50768 0.51064 0.51598 0.52284 0.52844 0.53713 0.54994 0.55104 0.55755 0.56942 0.58010 0.58587 0.58983 0.59561 0.59642 0.61006 0.61747 0.62551 0.62991 0.63657 0.64165 0.65091 0.65536 0.65956 0.66617 0.67830 0.68473 0.69367 0.69731 0.69934 0.70937 0.71211 0.71387 0.71813 0.72280 0.72630 0.73427 0.73649 0.73797 0.74350 0.75080 0.75430 0.76766 0.76966 0.78030 0.79047 0.79593 0.79957 0.81731 0.83134 0.83367 0.85152 0.85564 0.86026 0.87168 0.88348 0.89989 0.90076 0.91814 0.92847 0.93778 0.94323 0.95853 0.96290 0.96820 0.98611 0.99695 1.01061 1.01760 1.02185 1.03125 1.04599 1.05112 1.05385 1.06061 1.07110 1.08354 1.10399 1.11889 1.12887 1.13951 1.15263 1.16312 1.17818 1.18121 1.19895 1.21725 1.22541 1.23265 1.24239 1.24951 1.26633 1.27401 1.28370 1.29279 1.31076 1.31864 1.33196 1.34492 1.35978 1.36857 1.39060 1.39384 1.40781 1.41218 1.43486 1.44957 1.47262 1.48472 1.49724 1.50977 1.52186 1.52579 1.53197 1.53934 1.54068 1.55527 1.55754 1.57047 1.57611 1.58208 1.59203 1.60260 1.60401 1.61197 1.61747 1.62863 1.64505 1.65011 1.66221 1.66537 1.67719 1.69009 1.69426 1.70103 1.70757 1.71495 1.72990 1.73324 1.75175 1.75539 1.76235 1.76725 1.77855 1.79274 1.80191 1.81323 1.82030 1.84011 1.84290 1.84965 1.85618 1.88055 1.88921 1.90281 1.91276 1.91496 1.92429 1.93253 1.93667 1.94770 1.95885 1.96292 1.98953 1.99702 2.01767 2.03744 2.05703 2.06935 2.08585 2.09698 2.10576 2.12146 2.12750 2.13982 2.16067 2.17601 2.18906 2.19407 2.20650 2.22834 2.23506 2.24918 2.26168 2.27952 2.30011 2.31263 2.32644 2.35498 2.37338 2.39465 2.40826 2.42248 2.44435 2.45665 2.46432 2.47597 2.49042 2.49498 2.50402 2.52197 2.53874 2.54551 2.55193 2.56713 2.57715 2.58365 2.60259 2.61188 2.61899 2.64561 2.64951 2.65712 2.66876 2.68541 2.69507 2.71333 2.71884 2.72522 2.73716 2.75168 2.75464 2.76277 2.77228 2.78332 2.79784 2.81196 2.81827 2.82443 2.83269 2.84528 2.85308 2.86321 2.88522 2.88822 2.89839 2.91795 2.92668 2.94845 2.95649 2.98395 2.99081 3.01939 3.03508 3.03970 3.05974 3.07590 3.08680 3.11150 3.13153 3.15315 3.18617 3.20322 3.22004 3.23250 3.25167 3.25987 3.27411 3.31685 3.33988 3.35652 3.37007 3.42552 3.44126 3.46065 3.48975 3.56646 3.57129 3.59630 3.60388 3.68493 3.69933 3.73750 3.78083 3.79088 3.82230 3.83320 3.85101 3.87598 3.92833 3.97055 3.99027 4.02332 4.05244 4.09147 4.10432 4.12620 4.13352 4.18620 4.26783 4.30679 4.34746 4.35950 4.85285 4.90994 5.01709 5.03880 5.07821 5.14489 5.20236 5.29271 5.36209 5.59906 5.81382 5.88456 9.80713 23.62699 23.81611 23.82798 23.84150 23.85443 23.92076 23.92630 23.94524 23.95490 23.98674 24.01402 24.08194 24.09878 24.18542 25.97072 26.08845 26.52973 35.60255 49.90176 50.02568 50.04335 215.80715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O O N 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 H 0.051729 -0.101322 -0.383975 -0.340933 0.528040 0.054748 -0.100563 -0.450703 -0.740421 0.105082 0.037527 0.253321 0.345107 -0.076994 0.128915 -0.588605 -0.635516 -0.985305 -0.272983 0.254020 0.201570 0.223792 0.212205 0.195803 0.152096 0.152446 0.193481 0.163997 0.188629 0.164112 0.171974 0.192714 0.270665 0.275260 0.160084 -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 Cl O O O N C C C C C C C C C C C C C C 0.051729 -0.101322 -0.383975 -0.340933 0.528040 0.308768 0.324799 -0.042694 -0.740421 0.105082 0.037527 0.253321 0.345107 0.075102 0.281361 -0.042498 -0.106716 -0.439379 -0.112899 0.00000 -1.78693244e+00 4.24397827e-02 2.10272130e+00 2.79546709e+02 2.23738070e+01 2.37674380e+02 -1.30325396e+01 3.18782747e+01 2.46493291e+02 0.0019 0.0025 0.0026 7.4460 10.3070 12.9935 34.7750 36.5510 66.0780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5743 35.9846 65.9886 78.9046 81.8428 99.7848 127.9072 138.7940 148.8533 169.7844 178.9375 196.6584 204.1697 226.0239 235.7611 264.8788 326.1091 350.3474 413.5211 419.6687 463.5939 498.3266 521.9014 532.9116 558.4796 564.9249 583.8365 617.4844 640.8110 679.8510 715.4714 741.5927 761.7523 769.4684 786.0425 800.7880 855.0491 875.7928 910.9697 934.6351 937.4727 964.4536 997.0766 1000.6499 1006.6755 1019.1331 1042.3238 1056.5228 1061.3969 1070.8706 1086.5374 1120.2758 1127.0782 1186.5800 1191.3106 1196.7835 1237.7857 1244.2704 1266.6814 1270.4107 1279.7579 1285.9396 1305.8547 1313.0368 1335.5617 1353.4506 1413.1032 1414.2758 1426.0081 1441.5494 1457.3879 1475.1374 1478.0747 1485.0195 1486.8437 1490.6017 1503.3622 1506.1153 1507.3844 1623.1337 1624.0694 1661.7004 1770.4676 3027.9100 3032.4839 3085.8713 3089.2628 3090.4969 3093.8482 3112.9878 3124.4728 3125.1850 3125.5792 3135.6462 3153.3500 3161.4792 3170.3240 3184.2958 3197.7287 5.1669 9.3542 3.2438 6.2242 4.4153 3.0995 5.6297 1.7319 5.5028 3.3183 1.4228 1.5917 5.6851 4.6049 2.5476 3.8006 3.1402 3.1661 5.2998 4.0158 3.8112 4.0679 4.8461 3.1272 4.9921 5.0191 4.6580 5.2710 6.7483 7.3878 4.9589 4.0386 3.1628 4.8072 1.2302 6.2731 2.0163 3.8470 1.3083 2.8241 1.7845 3.1668 1.7530 1.9785 3.9483 1.6497 3.8129 1.6428 1.5949 1.5415 3.0358 2.2305 1.7268 2.3837 1.2121 1.4767 1.3205 2.9567 1.1803 1.4901 1.6804 2.4793 1.4460 4.1879 1.3682 1.7865 1.4464 1.2564 1.2357 2.1593 1.7738 1.1994 1.1904 1.2010 1.0898 1.1715 1.4199 1.2785 1.2832 5.6680 6.6826 9.6766 12.5998 1.0446 1.0432 1.0589 1.0911 1.0657 1.0932 1.0846 1.1015 1.1021 1.0576 1.1085 1.1065 1.0869 1.0915 1.0972 1.1125 0.0036 0.0071 0.0083 0.0228 0.0174 0.0182 0.0543 0.0197 0.0718 0.0564 0.0268 0.0363 0.1396 0.1386 0.0834 0.1571 0.1968 0.2290 0.5340 0.4167 0.4826 0.5952 0.7777 0.5233 0.9174 0.9438 0.9355 1.1841 1.6327 2.0118 1.4956 1.3086 1.0813 1.6769 0.4478 2.3701 0.8685 1.7385 0.6397 1.4535 0.9240 1.7355 1.0268 1.1672 2.3574 1.0095 2.4407 1.0804 1.0586 1.0415 2.1116 1.6493 1.2924 1.9774 1.0135 1.2462 1.1920 2.6970 1.1158 1.4170 1.6215 2.4156 1.4528 4.2541 1.4379 1.9281 1.7017 1.4806 1.4805 2.6437 2.2197 1.5377 1.5322 1.5605 1.4194 1.5336 1.8908 1.7087 1.7178 8.7981 10.3850 15.7427 23.2697 5.6425 5.6521 5.9411 6.1353 5.9973 6.1651 6.1924 6.3355 6.3418 6.0877 6.4218 6.4824 6.4006 6.4638 6.5551 6.7022 10.5082 2.3313 1.0814 3.7281 1.4232 4.4477 4.7634 0.1877 3.0142 4.7753 1.5959 0.3094 7.9555 4.1784 1.8667 0.7387 1.9360 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 265.60769999999985 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ofurace CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 16 14 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 1 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 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 1.0078250 3 0 0 0 2 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 1 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 74 74 1663.7866176473 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453381702 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.182343 0.000000 6.140711 2.227212 0.000000 3.382381 3.104358 3.305802 0.000000 3.482848 3.499859 3.034739 2.259291 0.000000 4.684199 2.368017 2.463681 2.682206 1.471471 0.000000 4.855180 2.401673 3.610494 2.996371 2.560414 1.542171 0.000000 5.734089 1.458629 3.462789 3.112153 3.553607 2.441647 1.535294 0.000000 3.731501 4.772842 3.954197 3.598401 1.447602 2.517040 3.627455 4.836303 0.000000 5.596273 1.336187 1.207936 2.738500 2.502266 1.539120 2.429914 2.317324 3.651976 0.000000 4.587452 5.455747 4.063425 4.367767 2.459339 3.440223 4.793885 5.830579 1.407354 4.176060 0.000000 3.816613 5.618059 5.163357 4.492354 2.458895 3.262257 3.929228 5.365747 1.405176 4.664410 2.459706 0.000000 2.729461 3.714524 3.419525 1.232208 1.358412 2.414432 3.097696 3.728639 2.475380 2.953588 3.266614 3.404869 0.000000 5.345150 6.764662 5.350253 5.700794 3.727958 4.654550 5.924394 7.081628 2.404637 5.488626 1.398276 2.808037 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5.193760 5.544956 3.786051 2.692365 3.250084 3.059338 4.445964 2.785267 4.680365 4.156696 2.165469 3.076763 4.845608 3.338426 5.210935 1.090463 3.463321 4.525846 3.600412 3.308117 2.342650 4.614832 5.163525 5.913582 3.608096 5.333932 6.177670 5.285850 0.000000 4.118365 6.582311 6.760363 5.475522 3.955343 4.444387 4.356888 5.858608 3.426276 5.974063 4.598885 2.147329 4.620695 4.800690 2.614904 5.948963 1.091522 4.797446 3.999216 4.390663 4.221098 3.842165 6.192623 6.418424 5.863793 2.355295 6.201485 6.745192 6.226323 1.767975 0.000000 4.601163 5.099138 5.473724 4.730948 3.124188 3.067869 2.872276 4.397475 2.981186 4.588221 4.268007 2.154006 4.064914 4.801844 3.123162 5.418899 1.094730 4.789411 4.348558 2.908054 2.550739 2.686267 4.938543 4.857785 5.864392 3.275780 5.364990 6.289571 5.823895 1.761425 1.764586 0.000000 2.378861 5.521245 4.959716 2.539077 3.313770 4.525815 5.157021 5.610977 3.875565 4.816568 4.202709 4.715498 2.130832 5.240438 5.652634 4.064059 5.129610 1.086361 5.880250 5.329814 6.122005 4.714857 5.271848 6.695109 5.809352 6.457711 4.419054 4.913983 3.192805 4.446505 5.845978 5.810815 0.000000 2.372623 5.790864 4.905750 3.269621 2.674893 4.132045 5.031113 5.889194 2.546234 4.797592 2.715607 3.314218 2.202581 3.550839 4.018884 3.026155 4.107324 1.084834 4.121637 4.628622 5.797954 4.676995 5.856881 6.937060 4.181805 4.875027 3.680131 3.826677 2.439481 3.752455 4.757911 4.900516 1.790400 0.000000 6.270329 8.442320 7.292611 7.374627 5.307363 6.155942 7.156080 8.515726 3.859773 7.254289 3.407671 3.407448 6.170049 2.149769 2.148958 4.668364 4.663754 5.906830 1.084754 5.652493 7.181470 7.134238 9.043683 9.230483 2.475288 2.475214 5.397090 4.664172 5.281907 5.444122 4.673433 5.198441 6.810361 5.025869 0.000000 C14H16ClNO3 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 0 265.60769999999985 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0.2539838 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= 522 RedAO= T EigKep= 1.08D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.04D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1284.09152875633 -1284.09152875617 0.000000000165 -1284.09152876 2 1.279531262338e+03 -6.341959162763e+03 2.114593739978e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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 Cl O O O N 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 H 0.051729 -0.101322 -0.383975 -0.340933 0.528040 0.054748 -0.100563 -0.450703 -0.740421 0.105082 0.037526 0.253321 0.345107 -0.076994 0.128915 -0.588605 -0.635516 -0.985305 -0.272983 0.254020 0.201570 0.223792 0.212205 0.195803 0.152096 0.152446 0.193481 0.163997 0.188629 0.164112 0.171974 0.192714 0.270665 0.275260 0.160084 -0.00000 -4.5419 0.1079 5.3446 7.0147 -123.7939 -132.4212 -108.4121 11.5103 16.5038 -0.2720 -2.2515 -10.8788 13.1303 11.5103 16.5038 -0.2720 -28.7233 -0.8006 1.0140 -13.5564 12.6224 56.1459 -0.3843 11.8207 11.5575 -16.6734 -3369.2405 -1936.7514 -1179.8206 167.2213 94.8395 34.4728 22.7221 38.4526 -20.0069 -921.7846 -733.4118 -514.7846 3.4332 53.0682 -8.7600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-07-11T00:00:00.000 0 Wavefunction ofurace CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1284.0915288 RMSD=1.071e-09 Dipole=-1.8401383,0.05617,-2.0559915 Quadrupole=-2.9594155,-7.4291832,10.3885987,-8.5966925,-12.0703164,0.2379913 PG=C01[X(C14H16Cl1N1O3)] 0 -1.1041223941 -3.0608373155 0.7214247893 0 3.6767790935 0.7196593523 -0.3140396165 0 2.411333315 1.9644964709 1.0311371184 0 1.7451597859 -1.2731647801 1.0768358331 0 0.255565606 0.0724011827 0.0400344138 0 1.3520477058 0.6431682222 -0.7582012106 0 2.0492215765 -0.314478021 -1.7456991949 0 3.5193165666 -0.340155244 -1.30378562 0 -1.0910057453 0.5656774174 -0.1573902134 0 2.4986033171 1.1787751781 0.1178272584 0 -1.615890987 1.4978398353 0.757057249 0 -1.826890218 0.1158518 -1.2667372228 0 0.576638536 -0.9186961124 0.9117699222 0 -2.9167265183 1.9644719839 0.5443204019 0 -3.1242119117 0.6101205375 -1.4396059265 0 -0.8227108184 1.9752311098 1.9450563585 0 -1.2505520355 -0.8488418162 -2.2694257677 0 -0.5460206872 -1.6060119636 1.6708025552 0 -3.6663061018 1.5248036967 -0.5429740753 0 0.9346799433 1.5086996157 -1.2709580072 0 1.9527829135 0.0634124518 -2.7628403104 0 1.6162999545 -1.3111795337 -1.7080111297 0 3.7947837671 -1.2727158911 -0.8126583946 0 4.2204116335 -0.1220730457 -2.1076830955 0 -3.3401667469 2.6806741359 1.2403231457 0 -3.7096500787 0.26801295 -2.2863252743 0 0.1682621704 2.3247280935 1.6521231561 0 -1.3467834756 2.7865703734 2.4531602016 0 -0.6695212081 1.172769749 2.6753840686 0 -0.69919104 -1.6575798459 -1.7887453974 0 -2.0440453758 -1.2894669835 -2.8757575795 0 -0.5592556336 -0.3386977315 -2.9478769416 0 -0.1506692137 -1.9769613373 2.6122237835 0 -1.4233295635 -0.9885607526 1.8318836238 0 -4.6746335617 1.896263824 -0.6912428118 Gaussian 16 11-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1041,-3.0608,.7214;3.6768,.7197,-.314;2.4113,1.9645,1.0311;1.7452,-1.2732,1.0768;.2556,.0724,.04;1.352,.6432,-.7582;2.0492,-.3145,-1.7457;3.5193,-.3402,-1.3038;-1.091,.5657,-.1574;2.4986,1.1788,.1178;-1.6159,1.4978,.7571;-1.8269,.1159,-1.2667;.5766,-.9187,.9118;-2.9167,1.9645,.5443;-3.1242,.6101,-1.4396;-.8227,1.9752,1.9451;-1.2506,-.8488,-2.2694;-.546,-1.606,1.6708;-3.6663,1.5248,-.543;.9347,1.5087,-1.271;1.9528,.0634,-2.7628;1.6163,-1.3112,-1.708;3.7948,-1.2727,-.8127;4.2204,-.1221,-2.1077;-3.3402,2.6807,1.2403;-3.7096,.268,-2.2863;.1683,2.3247,1.6521;-1.3468,2.7866,2.4532;-.6695,1.1728,2.6754;-.6992,-1.6576,-1.7887;-2.044,-1.2895,-2.8758;-.5593,-.3387,-2.9479;-.1507,-1.977,2.6122;-1.4233,-.9886,1.8319;-4.6746,1.8963,-.6912; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 ofurace CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 16 14 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 1 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 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 1.0078250 3 0 0 0 2 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 1 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 74 74 1663.7866176473 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453381702 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.182343 0.000000 6.140711 2.227212 0.000000 3.382381 3.104358 3.305802 0.000000 3.482848 3.499859 3.034739 2.259291 0.000000 4.684199 2.368017 2.463681 2.682206 1.471471 0.000000 4.855180 2.401673 3.610494 2.996371 2.560414 1.542171 0.000000 5.734089 1.458629 3.462789 3.112153 3.553607 2.441647 1.535294 0.000000 3.731501 4.772842 3.954197 3.598401 1.447602 2.517040 3.627455 4.836303 0.000000 5.596273 1.336187 1.207936 2.738500 2.502266 1.539120 2.429914 2.317324 3.651976 0.000000 4.587452 5.455747 4.063425 4.367767 2.459339 3.440223 4.793885 5.830579 1.407354 4.176060 0.000000 3.816613 5.618059 5.163357 4.492354 2.458895 3.262257 3.929228 5.365747 1.405176 4.664410 2.459706 0.000000 2.729461 3.714524 3.419525 1.232208 1.358412 2.414432 3.097696 3.728639 2.475380 2.953588 3.266614 3.404869 0.000000 5.345150 6.764662 5.350253 5.700794 3.727958 4.654550 5.924394 7.081628 2.404637 5.488626 1.398276 2.808037 4.544368 0.000000 4.714525 6.894373 6.211374 5.795690 3.728455 4.527947 5.264313 6.712521 2.404159 5.862168 2.808631 1.399010 4.643549 2.411075 0.000000 5.190227 5.188968 3.360715 4.230821 2.900440 3.716392 5.206961 5.896541 2.545409 3.873530 1.506114 3.844644 3.376488 2.519341 4.314670 0.000000 3.722842 5.528320 5.676089 4.511298 2.907006 3.359080 3.383540 4.893145 2.546962 4.885322 3.847075 1.506049 3.669266 4.313704 2.515507 5.091198 0.000000 1.824640 5.213481 4.680133 2.390207 2.473664 3.815958 4.480606 5.193990 2.890594 4.408685 3.407851 3.637936 1.519506 4.431429 4.607923 3.602371 4.073705 0.000000 5.402925 7.390641 6.293557 6.303679 4.222612 5.099753 6.123460 7.462579 2.775026 6.209871 2.427964 2.427433 5.107793 1.391901 1.390849 3.805156 3.801407 4.943581 0.000000 5.385812 3.009549 2.772706 3.729314 2.059818 1.089156 2.188963 3.178001 2.496543 2.117411 3.258585 3.092946 3.284014 4.282090 4.160588 3.694431 3.366033 4.532974 4.658250 0.000000 5.589786 3.065852 4.268331 4.070953 3.276696 2.171538 1.089347 2.178471 4.037981 3.136909 5.213703 4.065342 4.044882 6.185747 5.275009 5.789880 3.367049 5.356135 6.215918 2.313245 0.000000 4.045264 3.211392 4.343393 2.788086 2.611811 2.188937 1.087316 2.174341 3.640951 3.211233 4.941074 3.753225 2.845732 6.029197 5.122098 5.485815 2.957665 4.022305 6.107867 2.933827 1.765046 0.000000 5.435998 2.057208 3.974048 2.787678 3.881042 3.104921 2.199039 1.089384 5.261179 2.925012 6.278168 5.808401 3.668166 7.573978 7.197961 6.282946 5.268515 5.012110 7.972873 4.015782 2.996901 2.355616 0.000000 6.707522 2.054558 4.180757 4.194406 4.513371 3.261013 2.209552 1.088736 5.699807 3.099956 6.700245 6.110127 4.798832 7.894652 7.411203 6.801211 5.521394 6.260823 8.207365 3.762388 2.367652 2.890521 1.783880 0.000000 6.183373 7.449775 5.799692 6.443610 4.601421 5.492031 6.850750 7.915201 3.389032 6.132449 2.146106 3.892772 5.329613 1.084743 3.393501 2.707745 5.398362 5.135002 2.150012 5.094543 7.133771 7.013853 8.411394 8.730801 0.000000 5.188119 7.658540 7.165895 6.590981 4.601429 5.300631 5.813448 7.320738 3.387959 6.719512 3.893389 2.146508 5.477989 3.394003 1.084762 5.399408 2.700891 5.401794 2.149576 4.913255 5.686130 5.585162 7.801414 7.941660 4.288904 0.000000 5.611549 4.330327 2.355156 3.970188 2.771178 3.168384 4.695595 5.202746 2.820346 3.016250 2.160576 4.168874 3.351820 3.297600 4.831051 1.090865 5.240527 3.995155 4.490239 3.130128 5.271619 5.158211 5.671720 6.045072 3.550401 5.897428 0.000000 6.103275 6.096368 4.101390 5.285436 3.969561 4.710701 6.227341 6.897100 3.436970 4.777634 2.147093 4.604441 4.450218 2.604657 4.801022 1.091372 5.960562 4.532999 3.993628 4.550504 6.746065 6.548799 7.319774 7.762420 2.335758 5.864213 1.774915 0.000000 4.682976 5.294553 3.580788 3.790598 3.001943 4.019543 5.399023 5.972361 2.927596 4.071627 2.163623 4.242275 3.006240 3.196585 4.824440 1.095806 5.373607 2.957375 4.411630 4.273163 6.138521 5.532552 6.170645 6.961738 3.386078 5.888933 1.753839 1.764205 0.000000 2.904145 5.193760 5.544956 3.786051 2.692365 3.250084 3.059338 4.445964 2.785267 4.680365 4.156696 2.165469 3.076763 4.845608 3.338426 5.210935 1.090463 3.463321 4.525846 3.600412 3.308117 2.342650 4.614832 5.163525 5.913582 3.608096 5.333932 6.177670 5.285850 0.000000 4.118365 6.582311 6.760363 5.475522 3.955343 4.444387 4.356888 5.858608 3.426276 5.974063 4.598885 2.147329 4.620695 4.800690 2.614904 5.948963 1.091522 4.797446 3.999216 4.390663 4.221098 3.842165 6.192623 6.418424 5.863793 2.355295 6.201485 6.745192 6.226323 1.767975 0.000000 4.601163 5.099138 5.473724 4.730948 3.124188 3.067869 2.872276 4.397475 2.981186 4.588221 4.268007 2.154006 4.064914 4.801844 3.123162 5.418899 1.094730 4.789411 4.348558 2.908054 2.550739 2.686267 4.938543 4.857785 5.864392 3.275780 5.364990 6.289571 5.823895 1.761425 1.764586 0.000000 2.378861 5.521245 4.959716 2.539077 3.313770 4.525815 5.157021 5.610977 3.875565 4.816568 4.202709 4.715498 2.130832 5.240438 5.652634 4.064059 5.129610 1.086361 5.880250 5.329814 6.122005 4.714857 5.271848 6.695109 5.809352 6.457711 4.419054 4.913983 3.192805 4.446505 5.845978 5.810815 0.000000 2.372623 5.790864 4.905750 3.269621 2.674893 4.132045 5.031113 5.889194 2.546234 4.797592 2.715607 3.314218 2.202581 3.550839 4.018884 3.026155 4.107324 1.084834 4.121637 4.628622 5.797954 4.676995 5.856881 6.937060 4.181805 4.875027 3.680131 3.826677 2.439481 3.752455 4.757911 4.900516 1.790400 0.000000 6.270329 8.442320 7.292611 7.374627 5.307363 6.155942 7.156080 8.515726 3.859773 7.254289 3.407671 3.407448 6.170049 2.149769 2.148958 4.668364 4.663754 5.906830 1.084754 5.652493 7.181470 7.134238 9.043683 9.230483 2.475288 2.475214 5.397090 4.664172 5.281907 5.444122 4.673433 5.198441 6.810361 5.025869 0.000000 C14H16ClNO3 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 0 265.60769999999985 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0.2539838 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= 522 RedAO= T EigKep= 1.08D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.04D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1284.09152875633 -1284.09152876 1 1.279531262367e+03 -6.341959162348e+03 2.114593739534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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 4.8263 256.89 0.0054 0.000 71 75 0.25222 72 75 0.11889 73 75 0.52636 74 75 -0.35819 -1283.91416587 2 Singlet-A 4.9090 252.57 0.0060 0.000 71 75 0.13097 73 75 0.33116 74 75 0.59534 3 Singlet-A 5.1465 240.91 0.0143 0.000 73 77 -0.37837 74 75 0.11348 74 76 0.55012 74 78 0.10395 4 Singlet-A 5.2880 234.46 0.0328 0.000 71 75 0.55012 72 75 0.24784 73 75 -0.32307 5 Singlet-A 5.4698 226.67 0.0183 0.000 70 78 -0.18343 72 76 -0.33530 72 78 0.29444 73 76 0.38978 73 78 -0.27771 6 Singlet-A 5.5309 224.17 0.0647 0.000 71 75 -0.27927 72 75 0.58522 72 78 -0.13167 73 76 0.17998 7 Singlet-A 5.6827 218.18 0.0089 0.000 70 78 0.10043 72 75 -0.20666 72 78 -0.16594 73 76 0.33547 73 78 0.15635 74 76 -0.15674 74 77 0.35228 74 78 0.33510 8 Singlet-A 5.7468 215.74 0.0022 0.000 72 78 0.14372 73 76 -0.17317 73 77 -0.13238 73 78 -0.29184 74 76 -0.14936 74 77 -0.16299 74 78 0.53167 9 Singlet-A 5.8275 212.76 0.0033 0.000 72 76 0.53370 73 76 0.10740 73 78 -0.35849 74 77 0.20128 74 78 -0.14326 10 Singlet-A 5.9479 208.45 0.0763 0.000 70 76 0.16151 70 78 -0.17876 72 75 0.10364 72 76 0.11397 72 78 0.40398 73 76 -0.15729 73 78 0.32845 74 77 0.29517 PT11885.700S 2022-07-11T23:49:10.000 -101.55351 -19.17864 -19.12404 -19.11499 -14.37048 -10.31575 -10.29863 -10.24133 -10.23859 -10.23021 -10.21985 -10.19415 -10.19353 -10.18182 -10.17864 -10.17449 -10.17431 -10.16424 -10.16006 -9.46781 -7.23252 -7.22259 -7.22231 -1.12225 -1.06781 -1.04052 -0.96646 -0.86606 -0.86501 -0.80573 -0.79142 -0.76361 -0.74452 -0.71417 -0.69833 -0.68415 -0.64565 -0.62798 -0.59182 -0.58326 -0.55441 -0.54351 -0.51903 -0.50486 -0.49376 -0.48380 -0.48031 -0.47235 -0.45740 -0.44269 -0.43763 -0.43501 -0.43293 -0.42768 -0.42110 -0.41025 -0.40987 -0.40551 -0.39336 -0.38752 -0.37769 -0.36563 -0.35988 -0.35478 -0.35207 -0.35087 -0.32420 -0.31217 -0.31119 -0.30254 -0.28763 -0.27261 -0.25598 -0.25018 -0.04481 -0.02645 -0.01751 -0.01498 0.00348 0.01213 0.01556 0.01854 0.03050 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0.61747 0.62551 0.62991 0.63657 0.64165 0.65091 0.65536 0.65956 0.66617 0.67830 0.68473 0.69367 0.69731 0.69934 0.70937 0.71211 0.71387 0.71813 0.72280 0.72630 0.73427 0.73649 0.73797 0.74350 0.75080 0.75430 0.76766 0.76966 0.78030 0.79047 0.79593 0.79957 0.81731 0.83134 0.83367 0.85152 0.85564 0.86026 0.87168 0.88348 0.89989 0.90076 0.91814 0.92847 0.93778 0.94323 0.95853 0.96290 0.96820 0.98611 0.99695 1.01061 1.01760 1.02185 1.03125 1.04599 1.05112 1.05385 1.06061 1.07110 1.08354 1.10399 1.11889 1.12887 1.13951 1.15263 1.16312 1.17818 1.18121 1.19895 1.21725 1.22541 1.23265 1.24239 1.24951 1.26633 1.27401 1.28370 1.29279 1.31076 1.31864 1.33196 1.34492 1.35978 1.36857 1.39060 1.39384 1.40781 1.41218 1.43486 1.44957 1.47262 1.48472 1.49724 1.50977 1.52186 1.52579 1.53197 1.53934 1.54068 1.55527 1.55754 1.57047 1.57611 1.58208 1.59203 1.60260 1.60401 1.61197 1.61747 1.62863 1.64505 1.65011 1.66221 1.66537 1.67719 1.69009 1.69426 1.70103 1.70757 1.71495 1.72990 1.73324 1.75175 1.75539 1.76235 1.76725 1.77855 1.79274 1.80191 1.81323 1.82030 1.84011 1.84290 1.84965 1.85618 1.88055 1.88921 1.90281 1.91276 1.91496 1.92429 1.93253 1.93667 1.94770 1.95885 1.96292 1.98953 1.99702 2.01767 2.03744 2.05703 2.06935 2.08585 2.09698 2.10576 2.12146 2.12750 2.13982 2.16067 2.17601 2.18906 2.19407 2.20650 2.22834 2.23506 2.24918 2.26168 2.27952 2.30011 2.31263 2.32644 2.35498 2.37338 2.39465 2.40826 2.42248 2.44435 2.45665 2.46432 2.47597 2.49042 2.49498 2.50402 2.52197 2.53874 2.54551 2.55193 2.56713 2.57715 2.58365 2.60259 2.61188 2.61899 2.64561 2.64951 2.65712 2.66876 2.68541 2.69507 2.71333 2.71884 2.72522 2.73716 2.75168 2.75464 2.76277 2.77228 2.78332 2.79784 2.81196 2.81827 2.82443 2.83269 2.84528 2.85308 2.86321 2.88522 2.88822 2.89839 2.91795 2.92668 2.94845 2.95649 2.98395 2.99081 3.01939 3.03508 3.03970 3.05974 3.07590 3.08680 3.11150 3.13153 3.15315 3.18617 3.20322 3.22004 3.23250 3.25167 3.25987 3.27411 3.31685 3.33988 3.35652 3.37007 3.42552 3.44126 3.46065 3.48975 3.56646 3.57129 3.59630 3.60388 3.68493 3.69933 3.73750 3.78083 3.79088 3.82230 3.83320 3.85101 3.87598 3.92833 3.97055 3.99027 4.02332 4.05244 4.09147 4.10432 4.12620 4.13352 4.18620 4.26783 4.30679 4.34746 4.35950 4.85285 4.90994 5.01709 5.03880 5.07821 5.14489 5.20236 5.29271 5.36209 5.59906 5.81382 5.88456 9.80713 23.62699 23.81611 23.82798 23.84150 23.85443 23.92076 23.92630 23.94524 23.95490 23.98674 24.01402 24.08194 24.09878 24.18542 25.97072 26.08845 26.52973 35.60255 49.90176 50.02568 50.04335 215.80715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O O N 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 H 0.051729 -0.101322 -0.383975 -0.340933 0.528040 0.054748 -0.100563 -0.450703 -0.740421 0.105082 0.037526 0.253321 0.345107 -0.076994 0.128915 -0.588605 -0.635516 -0.985305 -0.272983 0.254020 0.201570 0.223792 0.212205 0.195803 0.152096 0.152446 0.193481 0.163997 0.188629 0.164112 0.171974 0.192714 0.270665 0.275260 0.160084 -0.00000 -4.5419 0.1079 5.3446 7.0147 -123.7939 -132.4212 -108.4121 11.5103 16.5038 -0.2720 -2.2515 -10.8788 13.1303 11.5103 16.5038 -0.2720 -28.7233 -0.8006 1.0140 -13.5564 12.6224 56.1459 -0.3843 11.8207 11.5575 -16.6734 -3369.2405 -1936.7514 -1179.8206 167.2213 94.8395 34.4728 22.7221 38.4526 -20.0069 -921.7846 -733.4118 -514.7846 3.4332 53.0682 -8.7600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-07-11T00:00:00.000 0 Electronic spectrum ofurace CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1284.0915288 RMSD=4.050e-09 PG=C01 [X(C14H16Cl1N1O3)] 0 -1.1041223941 -3.0608373155 0.7214247893 0 3.6767790935 0.7196593523 -0.3140396165 0 2.411333315 1.9644964709 1.0311371184 0 1.7451597859 -1.2731647801 1.0768358331 0 0.255565606 0.0724011827 0.0400344138 0 1.3520477058 0.6431682222 -0.7582012106 0 2.0492215765 -0.314478021 -1.7456991949 0 3.5193165666 -0.340155244 -1.30378562 0 -1.0910057453 0.5656774174 -0.1573902134 0 2.4986033171 1.1787751781 0.1178272584 0 -1.615890987 1.4978398353 0.757057249 0 -1.826890218 0.1158518 -1.2667372228 0 0.576638536 -0.9186961124 0.9117699222 0 -2.9167265183 1.9644719839 0.5443204019 0 -3.1242119117 0.6101205375 -1.4396059265 0 -0.8227108184 1.9752311098 1.9450563585 0 -1.2505520355 -0.8488418162 -2.2694257677 0 -0.5460206872 -1.6060119636 1.6708025552 0 -3.6663061018 1.5248036967 -0.5429740753 0 0.9346799433 1.5086996157 -1.2709580072 0 1.9527829135 0.0634124518 -2.7628403104 0 1.6162999545 -1.3111795337 -1.7080111297 0 3.7947837671 -1.2727158911 -0.8126583946 0 4.2204116335 -0.1220730457 -2.1076830955 0 -3.3401667469 2.6806741359 1.2403231457 0 -3.7096500787 0.26801295 -2.2863252743 0 0.1682621704 2.3247280935 1.6521231561 0 -1.3467834756 2.7865703734 2.4531602016 0 -0.6695212081 1.172769749 2.6753840686 0 -0.69919104 -1.6575798459 -1.7887453974 0 -2.0440453758 -1.2894669835 -2.8757575795 0 -0.5592556336 -0.3386977315 -2.9478769416 0 -0.1506692137 -1.9769613373 2.6122237835 0 -1.4233295635 -0.9885607526 1.8318836238 0 -4.6746335617 1.896263824 -0.6912428118 Gaussian 16 11-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1041,-3.0608,.7214;3.6768,.7197,-.314;2.4113,1.9645,1.0311;1.7452,-1.2732,1.0768;.2556,.0724,.04;1.352,.6432,-.7582;2.0492,-.3145,-1.7457;3.5193,-.3402,-1.3038;-1.091,.5657,-.1574;2.4986,1.1788,.1178;-1.6159,1.4978,.7571;-1.8269,.1159,-1.2667;.5766,-.9187,.9118;-2.9167,1.9645,.5443;-3.1242,.6101,-1.4396;-.8227,1.9752,1.9451;-1.2506,-.8488,-2.2694;-.546,-1.606,1.6708;-3.6663,1.5248,-.543;.9347,1.5087,-1.271;1.9528,.0634,-2.7628;1.6163,-1.3112,-1.708;3.7948,-1.2727,-.8127;4.2204,-.1221,-2.1077;-3.3402,2.6807,1.2403;-3.7096,.268,-2.2863;.1683,2.3247,1.6521;-1.3468,2.7866,2.4532;-.6695,1.1728,2.6754;-.6992,-1.6576,-1.7887;-2.044,-1.2895,-2.8758;-.5593,-.3387,-2.9479;-.1507,-1.977,2.6122;-1.4233,-.9886,1.8319;-4.6746,1.8963,-.6912; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/oct #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ofurace CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 16 16 16 14 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 1 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 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 1.0078250 3 0 0 0 2 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 1 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1007 A 893 A 893 1295 1007 74 74 1663.7866176473 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453381702 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.182343 0.000000 6.140711 2.227212 0.000000 3.382381 3.104358 3.305802 0.000000 3.482848 3.499859 3.034739 2.259291 0.000000 4.684199 2.368017 2.463681 2.682206 1.471471 0.000000 4.855180 2.401673 3.610494 2.996371 2.560414 1.542171 0.000000 5.734089 1.458629 3.462789 3.112153 3.553607 2.441647 1.535294 0.000000 3.731501 4.772842 3.954197 3.598401 1.447602 2.517040 3.627455 4.836303 0.000000 5.596273 1.336187 1.207936 2.738500 2.502266 1.539120 2.429914 2.317324 3.651976 0.000000 4.587452 5.455747 4.063425 4.367767 2.459339 3.440223 4.793885 5.830579 1.407354 4.176060 0.000000 3.816613 5.618059 5.163357 4.492354 2.458895 3.262257 3.929228 5.365747 1.405176 4.664410 2.459706 0.000000 2.729461 3.714524 3.419525 1.232208 1.358412 2.414432 3.097696 3.728639 2.475380 2.953588 3.266614 3.404869 0.000000 5.345150 6.764662 5.350253 5.700794 3.727958 4.654550 5.924394 7.081628 2.404637 5.488626 1.398276 2.808037 4.544368 0.000000 4.714525 6.894373 6.211374 5.795690 3.728455 4.527947 5.264313 6.712521 2.404159 5.862168 2.808631 1.399010 4.643549 2.411075 0.000000 5.190227 5.188968 3.360715 4.230821 2.900440 3.716392 5.206961 5.896541 2.545409 3.873530 1.506114 3.844644 3.376488 2.519341 4.314670 0.000000 3.722842 5.528320 5.676089 4.511298 2.907006 3.359080 3.383540 4.893145 2.546962 4.885322 3.847075 1.506049 3.669266 4.313704 2.515507 5.091198 0.000000 1.824640 5.213481 4.680133 2.390207 2.473664 3.815958 4.480606 5.193990 2.890594 4.408685 3.407851 3.637936 1.519506 4.431429 4.607923 3.602371 4.073705 0.000000 5.402925 7.390641 6.293557 6.303679 4.222612 5.099753 6.123460 7.462579 2.775026 6.209871 2.427964 2.427433 5.107793 1.391901 1.390849 3.805156 3.801407 4.943581 0.000000 5.385812 3.009549 2.772706 3.729314 2.059818 1.089156 2.188963 3.178001 2.496543 2.117411 3.258585 3.092946 3.284014 4.282090 4.160588 3.694431 3.366033 4.532974 4.658250 0.000000 5.589786 3.065852 4.268331 4.070953 3.276696 2.171538 1.089347 2.178471 4.037981 3.136909 5.213703 4.065342 4.044882 6.185747 5.275009 5.789880 3.367049 5.356135 6.215918 2.313245 0.000000 4.045264 3.211392 4.343393 2.788086 2.611811 2.188937 1.087316 2.174341 3.640951 3.211233 4.941074 3.753225 2.845732 6.029197 5.122098 5.485815 2.957665 4.022305 6.107867 2.933827 1.765046 0.000000 5.435998 2.057208 3.974048 2.787678 3.881042 3.104921 2.199039 1.089384 5.261179 2.925012 6.278168 5.808401 3.668166 7.573978 7.197961 6.282946 5.268515 5.012110 7.972873 4.015782 2.996901 2.355616 0.000000 6.707522 2.054558 4.180757 4.194406 4.513371 3.261013 2.209552 1.088736 5.699807 3.099956 6.700245 6.110127 4.798832 7.894652 7.411203 6.801211 5.521394 6.260823 8.207365 3.762388 2.367652 2.890521 1.783880 0.000000 6.183373 7.449775 5.799692 6.443610 4.601421 5.492031 6.850750 7.915201 3.389032 6.132449 2.146106 3.892772 5.329613 1.084743 3.393501 2.707745 5.398362 5.135002 2.150012 5.094543 7.133771 7.013853 8.411394 8.730801 0.000000 5.188119 7.658540 7.165895 6.590981 4.601429 5.300631 5.813448 7.320738 3.387959 6.719512 3.893389 2.146508 5.477989 3.394003 1.084762 5.399408 2.700891 5.401794 2.149576 4.913255 5.686130 5.585162 7.801414 7.941660 4.288904 0.000000 5.611549 4.330327 2.355156 3.970188 2.771178 3.168384 4.695595 5.202746 2.820346 3.016250 2.160576 4.168874 3.351820 3.297600 4.831051 1.090865 5.240527 3.995155 4.490239 3.130128 5.271619 5.158211 5.671720 6.045072 3.550401 5.897428 0.000000 6.103275 6.096368 4.101390 5.285436 3.969561 4.710701 6.227341 6.897100 3.436970 4.777634 2.147093 4.604441 4.450218 2.604657 4.801022 1.091372 5.960562 4.532999 3.993628 4.550504 6.746065 6.548799 7.319774 7.762420 2.335758 5.864213 1.774915 0.000000 4.682976 5.294553 3.580788 3.790598 3.001943 4.019543 5.399023 5.972361 2.927596 4.071627 2.163623 4.242275 3.006240 3.196585 4.824440 1.095806 5.373607 2.957375 4.411630 4.273163 6.138521 5.532552 6.170645 6.961738 3.386078 5.888933 1.753839 1.764205 0.000000 2.904145 5.193760 5.544956 3.786051 2.692365 3.250084 3.059338 4.445964 2.785267 4.680365 4.156696 2.165469 3.076763 4.845608 3.338426 5.210935 1.090463 3.463321 4.525846 3.600412 3.308117 2.342650 4.614832 5.163525 5.913582 3.608096 5.333932 6.177670 5.285850 0.000000 4.118365 6.582311 6.760363 5.475522 3.955343 4.444387 4.356888 5.858608 3.426276 5.974063 4.598885 2.147329 4.620695 4.800690 2.614904 5.948963 1.091522 4.797446 3.999216 4.390663 4.221098 3.842165 6.192623 6.418424 5.863793 2.355295 6.201485 6.745192 6.226323 1.767975 0.000000 4.601163 5.099138 5.473724 4.730948 3.124188 3.067869 2.872276 4.397475 2.981186 4.588221 4.268007 2.154006 4.064914 4.801844 3.123162 5.418899 1.094730 4.789411 4.348558 2.908054 2.550739 2.686267 4.938543 4.857785 5.864392 3.275780 5.364990 6.289571 5.823895 1.761425 1.764586 0.000000 2.378861 5.521245 4.959716 2.539077 3.313770 4.525815 5.157021 5.610977 3.875565 4.816568 4.202709 4.715498 2.130832 5.240438 5.652634 4.064059 5.129610 1.086361 5.880250 5.329814 6.122005 4.714857 5.271848 6.695109 5.809352 6.457711 4.419054 4.913983 3.192805 4.446505 5.845978 5.810815 0.000000 2.372623 5.790864 4.905750 3.269621 2.674893 4.132045 5.031113 5.889194 2.546234 4.797592 2.715607 3.314218 2.202581 3.550839 4.018884 3.026155 4.107324 1.084834 4.121637 4.628622 5.797954 4.676995 5.856881 6.937060 4.181805 4.875027 3.680131 3.826677 2.439481 3.752455 4.757911 4.900516 1.790400 0.000000 6.270329 8.442320 7.292611 7.374627 5.307363 6.155942 7.156080 8.515726 3.859773 7.254289 3.407671 3.407448 6.170049 2.149769 2.148958 4.668364 4.663754 5.906830 1.084754 5.652493 7.181470 7.134238 9.043683 9.230483 2.475288 2.475214 5.397090 4.664172 5.281907 5.444122 4.673433 5.198441 6.810361 5.025869 0.000000 C14H16ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9953,3.0893,-.7449;3.6629,-.8586,.223;2.3163,-2.0716,-1.0715;1.7734,1.1885,-1.1468;.2609,-.0846,-.0532;1.3551,-.6865,.725;2.1138,.2567,1.6806;3.5718,.2197,1.2011;-1.098,-.5229,.1855;2.4572,-1.2776,-.1721;-1.6817,-1.4463,-.7018;-1.7871,-.0302,1.3066;.5969,.8816,-.947;-2.9934,-1.8595,-.4494;-3.0974,-.4717,1.5195;-.9384,-1.9698,-1.9026;-1.1484,.9249,2.2803;-.518,1.6014,-1.6871;-3.6971,-1.3767,.6502;.9184,-1.5283,1.2606;2.0294,-.1035,2.7052;1.7184,1.2688,1.6395;3.8699,1.1343,.6897;4.2847,-.0144,1.9899;-3.4618,-2.5681,-1.124;-3.6471,-.0959,2.3758;.0458,-2.3533,-1.63;-1.5061,-2.7671,-2.3855;-.7737,-1.1837,-2.6481;-.5792,1.7053,1.7741;-1.9085,1.4039,2.9002;-.4598,.3976,2.9482;-.1334,1.9442,-2.6435;-1.4222,1.0162,-1.8169;-4.7147,-1.707,.8294; 0.4619236 0.2984638 0.2539838 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= 893 RedAO= T EigKep= 1.64D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.37D-07 NBFU= 889 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= 998 998 998 998 998 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1284.09567768474 -1284.15062058671 -0.054942901963 -1284.15053883595 0.000081750757 -1284.15091549889 -0.000376662943 -1284.15095793798 -0.000042439086 -1284.15096321090 -0.000005272918 -1284.15096380467 -0.000000593768 -1284.15096382926 -0.000000024594 -1284.15096383548 -0.000000006219 -1284.15096383590 -0.000000000418 -1284.15096383585 0.000000000047 -1284.15096383576 0.000000000088 -1284.15096384 12 1.279281358065e+03 -6.342078324658e+03 2.114903371066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322575397 LenY= 11321560341 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. PT10811.500S 2022-07-12T00:11:44.000 -101.55234 -19.17789 -19.12217 -19.11340 -14.36860 -10.31212 -10.29514 -10.23889 -10.23626 -10.22831 -10.21802 -10.19266 -10.19203 -10.18003 -10.17713 -10.17306 -10.17287 -10.16278 -10.15861 -9.46671 -7.23073 -7.22183 -7.22160 -1.11809 -1.06358 -1.03645 -0.96350 -0.86406 -0.86254 -0.80359 -0.78996 -0.76184 -0.74225 -0.71249 -0.69675 -0.68293 -0.64343 -0.62597 -0.59018 -0.58173 -0.55271 -0.54168 -0.51713 -0.50331 -0.49219 -0.48238 -0.47883 -0.47072 -0.45585 -0.44120 -0.43608 -0.43381 -0.43148 -0.42654 -0.42015 -0.40930 -0.40887 -0.40458 -0.39196 -0.38606 -0.37687 -0.36453 -0.35890 -0.35427 -0.35085 -0.34972 -0.32384 -0.31189 -0.31061 -0.30145 -0.28660 -0.27160 -0.25526 -0.24988 -0.04412 -0.02608 -0.01789 -0.01406 0.00290 0.01093 0.01464 0.01775 0.02920 0.03092 0.03410 0.03797 0.04485 0.04996 0.05306 0.05768 0.06227 0.06422 0.07090 0.07211 0.07684 0.08382 0.08519 0.08909 0.09170 0.09479 0.10238 0.10748 0.10982 0.11428 0.11903 0.12249 0.12338 0.12939 0.12982 0.13383 0.13634 0.14312 0.14330 0.14467 0.14631 0.15440 0.15717 0.16180 0.16548 0.16755 0.16919 0.17281 0.17556 0.17952 0.18305 0.18558 0.18857 0.19245 0.19517 0.19674 0.19850 0.20568 0.20660 0.20913 0.21179 0.21485 0.21678 0.22141 0.22662 0.22779 0.23363 0.23618 0.23753 0.23949 0.24761 0.24906 0.25400 0.25703 0.25815 0.26209 0.26612 0.27139 0.27237 0.27413 0.28147 0.28390 0.28962 0.29315 0.29610 0.30104 0.30410 0.30656 0.30795 0.31354 0.31791 0.32201 0.32496 0.32775 0.32973 0.33154 0.33816 0.34144 0.34219 0.34784 0.35159 0.35510 0.35868 0.36315 0.36553 0.37108 0.37646 0.38067 0.38373 0.38774 0.39209 0.39399 0.39933 0.40562 0.40793 0.41485 0.41695 0.42267 0.42704 0.42865 0.43339 0.44438 0.44538 0.44779 0.45657 0.45956 0.46721 0.47123 0.47687 0.47821 0.48164 0.48874 0.49364 0.49851 0.50152 0.50534 0.51129 0.51526 0.52186 0.53205 0.53396 0.54805 0.54850 0.55456 0.55896 0.56486 0.56581 0.56749 0.57323 0.57659 0.57959 0.58674 0.58804 0.58915 0.59518 0.60527 0.60742 0.60968 0.61537 0.62083 0.62232 0.62571 0.62976 0.63191 0.63808 0.64020 0.64634 0.64767 0.65501 0.66085 0.66741 0.66805 0.67512 0.68214 0.68643 0.69265 0.69406 0.69942 0.70399 0.70923 0.71555 0.72166 0.72562 0.73285 0.73575 0.73806 0.74603 0.75257 0.75809 0.76518 0.76730 0.77199 0.77605 0.78628 0.79765 0.80377 0.81332 0.81525 0.82360 0.82894 0.83348 0.84125 0.84576 0.84736 0.85695 0.86626 0.86929 0.87893 0.88221 0.89143 0.89613 0.90268 0.91587 0.91939 0.92318 0.92852 0.93897 0.94237 0.95634 0.96130 0.96815 0.98474 0.98859 0.99073 0.99500 1.00411 1.01435 1.02013 1.02269 1.02882 1.04053 1.04372 1.04454 1.04594 1.06385 1.06667 1.07373 1.07507 1.07886 1.08964 1.09304 1.10202 1.10648 1.11041 1.11541 1.12580 1.13410 1.13871 1.14335 1.15009 1.15230 1.15568 1.15926 1.16698 1.16903 1.17411 1.18380 1.18482 1.18644 1.19284 1.19664 1.20567 1.20638 1.20951 1.22009 1.22210 1.22670 1.23306 1.23568 1.23949 1.24850 1.25052 1.25467 1.25970 1.27115 1.27255 1.27723 1.28377 1.28778 1.29562 1.30204 1.30435 1.31314 1.31585 1.31946 1.32043 1.33248 1.33508 1.34465 1.34899 1.36340 1.36470 1.37299 1.37774 1.38325 1.38750 1.39157 1.39912 1.40784 1.41150 1.41544 1.42327 1.42879 1.43532 1.44686 1.45548 1.45658 1.46035 1.46603 1.47880 1.48209 1.48459 1.49234 1.49514 1.50165 1.50304 1.50974 1.51925 1.52767 1.53974 1.54604 1.55410 1.55658 1.56764 1.56912 1.58262 1.58546 1.59680 1.60110 1.60783 1.61816 1.62769 1.63482 1.64082 1.64981 1.65461 1.66365 1.67236 1.68372 1.68928 1.69923 1.70665 1.71538 1.72376 1.72909 1.74211 1.74714 1.74966 1.76097 1.76886 1.78444 1.78938 1.81180 1.82245 1.82897 1.83237 1.84615 1.85118 1.85416 1.86703 1.87671 1.89482 1.90357 1.91400 1.92484 1.95284 1.96667 1.97207 1.98603 1.99225 1.99723 2.00709 2.00949 2.03098 2.03752 2.04846 2.05084 2.06519 2.07461 2.08172 2.09598 2.10135 2.11153 2.12141 2.12536 2.14020 2.14286 2.14855 2.15860 2.16823 2.17190 2.17807 2.19202 2.19802 2.21493 2.22223 2.22865 2.24005 2.25775 2.26814 2.27454 2.28461 2.29168 2.30927 2.31222 2.31979 2.32941 2.33477 2.35381 2.36225 2.39153 2.39249 2.39816 2.42608 2.43852 2.44967 2.46151 2.46843 2.47599 2.48655 2.50110 2.50572 2.50968 2.52598 2.54698 2.55232 2.55895 2.58630 2.60495 2.64504 2.64927 2.67168 2.69482 2.71606 2.73751 2.75333 2.76726 2.78969 2.79311 2.80060 2.80580 2.81705 2.82173 2.83171 2.84658 2.86085 2.87652 2.87990 2.88623 2.90277 2.90447 2.91672 2.92109 2.92634 2.93007 2.93490 2.94265 2.95009 2.96608 2.96853 2.98047 2.98827 3.00175 3.01162 3.01385 3.01680 3.02291 3.04120 3.04513 3.04853 3.06538 3.07198 3.08242 3.08770 3.09625 3.10701 3.11765 3.12733 3.13445 3.14585 3.15340 3.16484 3.17214 3.19043 3.20469 3.21742 3.22240 3.23259 3.24082 3.24649 3.25796 3.26427 3.27447 3.28141 3.28821 3.29621 3.30333 3.31030 3.31664 3.32712 3.33341 3.33788 3.34831 3.35487 3.36216 3.36601 3.38111 3.39196 3.39525 3.39939 3.42152 3.42532 3.43000 3.43681 3.44963 3.46528 3.47775 3.48008 3.48659 3.49759 3.51003 3.52142 3.54156 3.54929 3.55804 3.56982 3.57243 3.59458 3.59869 3.61236 3.61549 3.62310 3.62775 3.64532 3.65458 3.66817 3.67756 3.68509 3.70943 3.71282 3.72807 3.73463 3.75509 3.76600 3.78832 3.79924 3.80709 3.82469 3.83180 3.83455 3.85401 3.86738 3.88394 3.89513 3.90043 3.91484 3.93076 3.94061 3.95472 3.97594 3.98726 3.99272 4.02899 4.04089 4.04994 4.05452 4.06336 4.07156 4.09933 4.12210 4.13215 4.15491 4.17327 4.17996 4.18493 4.20496 4.20689 4.21259 4.22623 4.23746 4.26883 4.28979 4.30039 4.30931 4.31459 4.32330 4.33036 4.33986 4.35301 4.36478 4.37305 4.39143 4.39365 4.40399 4.42203 4.42677 4.43369 4.44562 4.45028 4.46217 4.46932 4.48116 4.48130 4.48244 4.50398 4.51365 4.53070 4.53586 4.54627 4.55408 4.56923 4.57335 4.57909 4.58785 4.60709 4.61262 4.62647 4.64085 4.64503 4.66697 4.69289 4.70162 4.72135 4.72309 4.74175 4.74786 4.75724 4.78405 4.79591 4.81477 4.82908 4.84132 4.89389 4.91392 4.93071 4.95695 4.97860 4.99982 5.00573 5.03492 5.08002 5.09483 5.12462 5.14718 5.16668 5.17909 5.20052 5.21159 5.22307 5.23625 5.26750 5.27948 5.30390 5.30994 5.39579 5.42338 5.42897 5.43966 5.45354 5.47121 5.49074 5.51130 5.51343 5.52510 5.55605 5.60414 5.62327 5.65039 5.67120 5.69539 5.70058 5.72541 5.73798 5.76569 5.77413 5.80346 5.82511 5.83020 5.83147 5.84647 5.86248 5.87017 5.88710 5.91474 5.91831 5.95202 5.95830 6.01118 6.04751 6.11662 6.13321 6.13726 6.22772 6.29440 6.34815 6.35895 6.38579 6.58016 6.70492 6.85027 6.97537 7.06225 7.10679 7.13713 7.16141 7.17699 7.20596 7.20706 7.22453 7.26882 7.27994 7.30254 7.31133 7.32689 7.34465 7.37518 7.38286 7.38509 7.40474 7.41745 7.42098 7.45847 7.46821 7.47552 7.48768 7.48876 7.51356 7.53403 7.54793 7.61504 7.64594 7.65896 7.68234 7.68354 7.68702 7.71788 7.74240 7.77106 7.79175 7.80376 7.83726 7.84774 7.86198 7.87677 7.90926 7.92395 7.93821 7.96670 7.97860 8.00932 8.04031 8.09534 8.12123 8.14313 8.19334 8.21043 8.21960 8.23949 8.27381 8.33025 8.33823 8.38613 8.40566 8.41799 8.46833 8.49558 8.50462 8.60394 8.64479 8.78701 8.92581 9.38248 10.06313 10.62833 10.71344 10.93945 11.26452 11.43288 14.39059 14.43179 14.44685 14.47965 14.48878 14.51274 14.54512 14.68353 14.70030 14.73137 14.84992 14.95207 15.09987 15.13558 15.23759 24.19786 24.28822 24.31742 24.44230 24.47667 24.48732 24.51431 24.96995 24.97668 25.08302 25.19600 25.36898 25.37317 25.76557 26.20091 26.38488 28.10864 36.21272 50.24590 50.47101 50.50923 216.10085 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O O N 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 H -0.451778 -0.724346 -0.838894 -0.837830 0.357559 0.062636 -0.006897 -0.078780 0.128943 1.163880 0.218185 0.271974 0.970944 -0.456851 -0.361003 -0.768516 -0.739749 -0.478180 -0.298593 0.155971 0.156273 0.189488 0.181516 0.173557 0.146892 0.147147 0.240831 0.139940 0.194329 0.179878 0.143084 0.193975 0.199005 0.273928 0.151482 -0.00000 -4.4200 0.1410 5.2365 6.8540 -123.1706 -131.8845 -108.3993 11.1244 16.2862 -0.4677 -2.0192 -10.7330 12.7522 11.1244 16.2862 -0.4677 -24.2627 0.1389 0.2713 -13.2076 12.5508 54.6218 -0.1947 11.8636 11.1927 -16.3406 -3356.4737 -1930.1224 -1180.8474 158.4470 93.7568 32.2514 19.9250 37.8348 -21.4527 -919.6824 -734.0913 -513.8688 2.2334 52.4037 -9.2321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-07-12T00:00:00.000 0 Single Point ofurace CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1284.1509638 RMSD=2.832e-09 Dipole=-1.7916309,0.0406899,-2.0149179 Quadrupole=-2.7570313,-7.3383576,10.0953889,-8.3191895,-11.9225413,0.084667 PG=C01 [X(C14H16Cl1N1O3)] 0 -1.1041223941 -3.0608373155 0.7214247893 0 3.6767790935 0.7196593523 -0.3140396165 0 2.411333315 1.9644964709 1.0311371184 0 1.7451597859 -1.2731647801 1.0768358331 0 0.255565606 0.0724011827 0.0400344138 0 1.3520477058 0.6431682222 -0.7582012106 0 2.0492215765 -0.314478021 -1.7456991949 0 3.5193165666 -0.340155244 -1.30378562 0 -1.0910057453 0.5656774174 -0.1573902134 0 2.4986033171 1.1787751781 0.1178272584 0 -1.615890987 1.4978398353 0.757057249 0 -1.826890218 0.1158518 -1.2667372228 0 0.576638536 -0.9186961124 0.9117699222 0 -2.9167265183 1.9644719839 0.5443204019 0 -3.1242119117 0.6101205375 -1.4396059265 0 -0.8227108184 1.9752311098 1.9450563585 0 -1.2505520355 -0.8488418162 -2.2694257677 0 -0.5460206872 -1.6060119636 1.6708025552 0 -3.6663061018 1.5248036967 -0.5429740753 0 0.9346799433 1.5086996157 -1.2709580072 0 1.9527829135 0.0634124518 -2.7628403104 0 1.6162999545 -1.3111795337 -1.7080111297 0 3.7947837671 -1.2727158911 -0.8126583946 0 4.2204116335 -0.1220730457 -2.1076830955 0 -3.3401667469 2.6806741359 1.2403231457 0 -3.7096500787 0.26801295 -2.2863252743 0 0.1682621704 2.3247280935 1.6521231561 0 -1.3467834756 2.7865703734 2.4531602016 0 -0.6695212081 1.172769749 2.6753840686 0 -0.69919104 -1.6575798459 -1.7887453974 0 -2.0440453758 -1.2894669835 -2.8757575795 0 -0.5592556336 -0.3386977315 -2.9478769416 0 -0.1506692137 -1.9769613373 2.6122237835 0 -1.4233295635 -0.9885607526 1.8318836238 0 -4.6746335617 1.896263824 -0.6912428118