Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF2 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4324,-1.2953,-2.0516;.1951,-.3503,-2.1242;-.1653,-1.6354,-1.3592;.8204,-.8383,2.1096;-.3297,-2.0135,.8128;-1.0716,1.5878,-1.6089;.2745,.9478,2.1955;.4809,1.5273,2.935;-2.5749,1.8059,-.9185;-3.1996,1.3348,-1.4786;.7991,1.2866,1.4272;-2.5025,1.2522,-.1017;-1.0938,-2.035,.1861;-1.4801,-2.9117,.2781;1.0515,-1.7373,1.8108;1.6992,-1.5791,1.0984;-.1584,1.4294,-1.9615;-.0731,1.9906,-2.7383;2.5614,-.9761,-.4152;1.8472,-1.1396,-1.0778;3.3662,-1.3432,-.7933;-2.2655,.2763,1.2651;-1.4368,.6126,1.6575;-1.9961,-.5764,.8748;1.7119,1.6883,.0508;2.177,.8448,-.0916;1.0486,1.7021,-.6694; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211486/Gau-32993.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211486/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 25 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.977 0.9759 1.7246 1.8218 1.8465 1.8696 0.9751 0.9885 1.7263 1.6685 0.9917 0.962 0.9901 1.8249 0.9622 0.9894 1.6997 1.6961 0.9624 1.8483 0.9757 1.8433 0.9621 1.789 0.9879 0.962 1.889 0.9767 0.9757 0.9737 0.9792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 11 11 26 19 1 1 1 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 20 20 15 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 26 27 27 25 103.9519 98.8508 97.6568 164.5784 123.2449 97.8518 94.865 106.0595 122.5806 109.3281 106.2625 101.6807 104.7187 97.8831 118.6218 112.7375 105.635 97.1204 119.1599 97.7604 103.3972 97.7565 164.3678 111.4948 118.7147 94.7315 105.9987 109.8882 115.7516 99.1186 126.1013 94.5623 106.1445 97.3113 127.2575 104.1343 102.6515 103.1422 99.8068 103.6053 103.1869 163.1988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 13 9 7 9 1 7 13 17 1 1 13 9 7 9 1 7 13 17 2 3 5 6 11 12 20 23 24 27 2 3 5 6 11 12 20 23 24 27 17 13 15 17 25 22 19 22 22 25 17 13 15 17 25 22 19 22 22 25 4 6 17 3 3 1 5 1 4 5 4 6 17 3 3 1 5 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.3407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8889 171.4203 177.7019 174.3999 176.3914 173.2529 169.0741 168.2513 171.3962 178.2534 191.3394 178.5539 183.3668 183.1415 178.1021 186.5752 174.5466 173.723 175.781 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 2 2 2 20 20 20 3 3 3 20 20 20 2 2 2 3 3 3 15 15 15 7 7 4 4 8 8 11 11 4 4 8 8 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 26 26 5 14 24 5 14 24 6 18 27 6 18 27 16 21 26 16 21 26 8 11 23 5 16 12 24 12 24 12 24 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 20 21 26 11 26 11 26 11 26 25 25 25 19 19 -101.733 146.539 -2.3433 -2.5174 -114.2453 96.8723 -25.1364 -151.0958 86.9849 -123.6972 110.3434 -11.576 104.8214 -122.7193 9.9352 0.0124 132.4716 -94.8739 -162.1261 -47.0198 63.2875 -45.6027 54.3294 -124.5695 -19.9486 101.0805 -154.2986 -25.9327 78.6882 -5.9931 99.5612 121.4358 -133.01 -102.4964 3.0578 -55.5691 76.0411 -157.8989 53.4162 -174.9736 -48.9136 52.183 -54.53 162.0203 55.3073 99.7702 -4.3836 -137.1148 118.7313 -13.498 -117.6519 27.7441 -77.9507 127.531 21.8362 -121.2435 133.0617 -51.7768 48.1582 -50.3849 -168.1339 47.7848 -86.5151 15.2707 27.1076 128.8934 149.4674 -108.7468 -61.7523 38.066 154.7975 59.8872 -46.7126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 615.7702214931 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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= 306 RedAO= T EigKep= 2.32D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00262 0.00326 0.00327 0.00437 0.00515 0.00614 0.00686 0.00767 0.01015 0.01162 0.01312 0.01641 0.02015 0.02091 0.02249 0.02406 0.02885 0.03241 0.03484 0.03651 0.03811 0.04036 0.04270 0.04489 0.04574 0.04647 0.04858 0.04968 0.05096 0.05283 0.05424 0.05470 0.05559 0.05655 0.05704 0.06023 0.06118 0.06275 0.06383 0.06505 0.06692 0.06863 0.06901 0.07384 0.07504 0.07583 0.07864 0.08016 0.08300 0.08655 0.08884 0.10099 0.10678 0.12159 0.12481 0.16584 0.39097 0.41130 0.42011 0.46542 0.47055 0.47271 0.48695 0.48769 0.49367 0.49610 0.50982 0.51514 0.53514 0.54990 0.55046 0.55052 0.55081 0.61007 -1.70604913e-07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1.85123 1.84916 3.32831 3.45176 3.48773 3.49851 1.84951 1.86763 3.33089 3.28052 1.86802 1.82313 1.86925 3.43242 1.82363 1.86928 3.29918 3.28021 1.82366 3.48903 1.84824 3.49708 1.82370 3.42535 1.86752 1.82303 3.53593 1.85155 1.84906 1.84686 1.85278 1.83205 1.76715 1.72711 2.90846 2.16246 1.70598 1.58699 1.86066 2.17080 1.91824 1.92891 1.77373 1.83826 1.71723 2.14622 1.84409 1.85415 1.66392 2.12452 1.74482 1.81136 1.72246 2.88313 1.91001 2.09330 1.56127 1.85383 1.95241 2.08104 1.74155 2.25696 1.61017 1.85863 1.65472 2.21319 1.83599 1.84998 1.81013 1.75910 1.83373 1.81370 2.89038 3.03635 3.12882 2.94380 3.05842 2.97805 3.09814 2.99416 2.99321 2.94679 3.01970 3.09149 3.33242 3.10113 3.23859 3.20582 3.07116 3.29779 3.08372 3.04687 3.10263 -1.73441 2.56134 -0.04365 0.05025 -1.93719 1.74101 -0.43468 -2.61310 1.52448 -2.20040 1.90436 -0.24124 1.78418 -2.10754 0.17463 -0.07014 2.32132 -1.67969 -2.78254 -0.75734 1.16663 -0.90566 0.86759 -2.22715 -0.32226 1.73582 -2.64248 -0.52350 1.38139 -0.10363 1.75548 2.13435 -2.28972 -1.70253 0.15658 -1.11300 1.19668 -2.77482 0.81813 3.12781 -0.84369 0.93655 -0.96276 2.94565 1.04635 1.63642 -0.19337 -2.40240 2.05100 -0.20963 -2.03942 0.51680 -1.36465 2.24662 0.36517 -2.09072 2.31101 -0.98188 0.80852 -0.74533 -2.85543 0.91752 -1.51928 0.29118 0.39658 2.20703 2.60669 -1.86604 -1.10706 0.63860 2.64147 1.09937 -0.79696 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00022 0.00013 -0.00017 -0.00003 -0.00005 -0.00003 -0.00011 0.00041 -0.00007 -0.00002 -0.00005 0.00020 -0.00001 -0.00004 -0.00003 0.00007 -0.00002 0.00018 -0.00003 -0.00009 -0.00001 0.00051 0.00001 -0.00001 -0.00024 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00023 -0.00033 -0.00011 -0.00020 0.00033 0.00008 0.00010 -0.00017 -0.00003 0.00001 -0.00023 -0.00003 -0.00014 0.00020 -0.00006 0.00011 -0.00008 -0.00010 0.00001 0.00038 0.00023 -0.00031 0.00007 -0.00059 0.00023 -0.00001 -0.00013 0.00043 0.00012 0.00028 0.00002 0.00002 0.00038 -0.00063 -0.00004 0.00020 0.00003 0.00023 -0.00045 -0.00005 -0.00012 -0.00006 -0.00006 -0.00024 0.00008 -0.00026 -0.00005 -0.00007 -0.00034 0.00046 0.00019 -0.00002 -0.00061 -0.00004 -0.00003 0.00035 -0.00004 -0.00005 -0.00040 0.00010 -0.00043 -0.00002 -0.00025 -0.00009 -0.00024 -0.00048 -0.00032 -0.00058 -0.00015 -0.00063 -0.00014 0.00029 -0.00019 0.00011 0.00053 0.00005 0.00024 0.00066 0.00018 0.00135 0.00165 0.00165 -0.00189 -0.00156 -0.00007 0.00008 0.00035 0.00050 0.00025 0.00039 -0.00002 -0.00013 -0.00013 -0.00025 -0.00011 -0.00023 0.00027 -0.00044 0.00001 0.00014 -0.00057 -0.00012 0.00037 0.00030 0.00026 0.00019 0.00037 -0.00004 0.00058 0.00017 0.00045 0.00005 0.00026 0.00016 0.00013 0.00003 0.00025 0.00015 -0.00006 0.00010 -0.00009 -0.00043 0.00031 -0.00014 0.00001 0.00002 0.00017 0.00034 0.00049 -0.00038 -0.00024 -0.00016 0.00016 0.00058 0.00000 0.00001 -0.00000 -0.00027 -0.00044 -0.00024 0.00002 -0.00000 0.00001 -0.00007 -0.00001 -0.00001 0.00003 -0.00033 -0.00001 -0.00001 -0.00027 -0.00011 -0.00001 0.00006 0.00002 -0.00025 -0.00001 -0.00013 -0.00002 -0.00001 -0.00045 0.00001 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-0.00035 -0.00013 -0.00012 -0.00038 -0.00016 -0.00046 0.00001 -0.00056 -0.00005 0.00042 -0.00014 0.00002 0.00049 -0.00013 0.00011 0.00058 -0.00004 0.00147 0.00185 0.00186 -0.00190 -0.00174 -0.00022 -0.00002 0.00023 0.00043 0.00019 0.00039 -0.00002 -0.00013 -0.00009 -0.00021 -0.00005 -0.00017 0.00015 -0.00062 0.00001 0.00008 -0.00069 -0.00005 0.00022 0.00015 0.00011 0.00004 0.00027 -0.00000 0.00044 0.00016 0.00021 -0.00007 0.00022 0.00011 0.00023 0.00011 0.00024 0.00013 -0.00008 -0.00008 -0.00002 -0.00043 0.00043 -0.00010 0.00001 -0.00002 0.00009 0.00037 0.00049 -0.00049 -0.00024 -0.00019 0.00019 0.00072 1.85123 1.84918 3.32809 3.45163 3.48712 3.49825 1.84948 1.86760 3.33079 3.28086 1.86794 1.82311 1.86923 3.43229 1.82361 1.86923 3.29889 3.28017 1.82364 3.48926 1.84822 3.49675 1.82368 3.42573 1.86752 1.82301 3.53524 1.85154 1.84903 1.84687 1.85274 1.83204 1.76714 1.72675 2.90838 2.16227 1.70639 1.58699 1.86077 2.17061 1.91822 1.92888 1.77363 1.83824 1.71724 2.14634 1.84417 1.85422 1.66383 2.12432 1.74473 1.81163 1.72257 2.88280 1.91001 2.09270 1.56142 1.85380 1.95229 2.08162 1.74177 2.25718 1.61029 1.85865 1.65513 2.21245 1.83604 1.85017 1.81014 1.75928 1.83319 1.81368 2.89024 3.03629 3.12865 2.94364 3.05846 2.97784 3.09798 2.99409 2.99306 2.94696 3.02004 3.09124 3.33196 3.10114 3.23862 3.20624 3.07107 3.29787 3.08356 3.04678 3.10225 -1.73450 2.56098 -0.04378 0.05012 -1.93758 1.74085 -0.43514 -2.61309 1.52392 -2.20045 1.90478 -0.24139 1.78420 -2.10705 0.17451 -0.07003 2.32190 -1.67972 -2.78107 -0.75550 1.16848 -0.90756 0.86585 -2.22736 -0.32227 1.73605 -2.64205 -0.52330 1.38178 -0.10365 1.75535 2.13426 -2.28993 -1.70258 0.15641 -1.11285 1.19606 -2.77481 0.81821 3.12713 -0.84374 0.93677 -0.96261 2.94576 1.04638 1.63669 -0.19337 -2.40196 2.05116 -0.20943 -2.03949 0.51702 -1.36454 2.24685 0.36528 -2.09048 2.31114 -0.98196 0.80844 -0.74534 -2.85586 0.91795 -1.51938 0.29119 0.39655 2.20712 2.60706 -1.86556 -1.10755 0.63836 2.64128 1.09956 -0.79624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001376 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.524053e-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 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 25 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9796 0.9785 1.7613 1.8266 1.8456 1.8513 0.9787 0.9883 1.7626 1.736 0.9885 0.9648 0.9892 1.8164 0.965 0.9892 1.7459 1.7358 0.965 1.8463 0.978 1.8506 0.9651 1.8126 0.9883 0.9647 1.8711 0.9798 0.9785 0.9773 0.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 7 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 11 11 26 19 1 1 1 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 20 20 15 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 26 27 27 25 104.9685 101.2501 98.9562 166.6427 123.8999 97.7452 90.9278 106.6081 124.3774 109.9071 110.5182 101.627 105.3244 98.3902 122.9695 105.6587 106.235 95.3353 121.7258 99.9709 103.7832 98.6897 165.191 109.4354 119.9371 89.454 106.2166 111.8649 119.2349 99.7834 129.3143 92.2558 106.4917 94.8087 126.8066 105.1945 105.9958 103.7128 100.789 105.0648 103.9173 165.6063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 1 13 9 7 9 1 7 13 17 1 1 13 9 7 9 1 7 13 2 3 5 6 11 12 20 23 24 27 2 3 5 6 11 12 20 23 24 17 13 15 17 25 22 19 22 22 25 17 13 15 17 25 22 19 22 22 4 6 17 3 3 1 5 1 4 5 4 6 17 3 3 1 5 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2679 168.6673 175.2346 170.6299 177.5103 171.5525 171.4985 168.8388 173.0158 177.1294 190.9337 177.6817 185.5573 183.6799 175.9648 188.9497 176.6841 174.5726 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 2 2 2 20 20 20 3 3 3 20 20 20 2 2 2 3 3 3 15 15 15 7 7 4 4 8 8 11 11 4 4 8 8 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 26 5 14 24 5 14 24 6 18 27 6 18 27 16 21 26 16 21 26 8 11 23 5 16 12 24 12 24 12 24 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 20 21 26 11 26 11 26 11 26 25 25 25 19 -99.3744 146.7537 -2.5007 2.879 -110.9929 99.7526 -24.9053 -149.7199 87.3463 -126.0739 109.1115 -13.8223 102.226 -120.7533 10.0057 -4.0187 133.002 -96.239 -159.4278 -43.3926 66.8428 -51.8906 49.7092 -127.606 -18.464 99.4551 -151.4029 -29.9941 79.1479 -5.9376 100.5815 122.2895 -131.1914 -97.5477 8.9715 -63.7704 68.5645 -158.9856 46.8755 179.2104 -48.3397 53.6602 -55.1618 168.7732 59.9512 93.7597 -11.0793 -137.6476 117.5134 -12.0111 -116.8501 29.6105 -78.1888 128.722 20.9227 -119.7895 132.4112 -56.2577 46.3248 -42.7041 -163.6039 52.5702 -87.0483 16.6831 22.7222 126.4536 149.3522 -106.9164 -63.4298 36.589 151.3449 62.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0263838246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4324,-1.2953,-2.0516;.1951,-.3503,-2.1242;-.1653,-1.6354,-1.3592;.8204,-.8383,2.1096;-.3297,-2.0135,.8128;-1.0716,1.5878,-1.6089;.2745,.9478,2.1955;.4809,1.5273,2.935;-2.5749,1.8059,-.9185;-3.1996,1.3348,-1.4786;.7991,1.2866,1.4272;-2.5025,1.2522,-.1017;-1.0938,-2.035,.1861;-1.4801,-2.9117,.2781;1.0515,-1.7373,1.8108;1.6992,-1.5791,1.0984;-.1584,1.4294,-1.9615;-.0731,1.9906,-2.7383;2.5614,-.9761,-.4152;1.8472,-1.1396,-1.0778;3.3662,-1.3432,-.7933;-2.2655,.2763,1.2651;-1.4368,.6126,1.6575;-1.9961,-.5764,.8748;1.7119,1.6883,.0508;2.177,.8448,-.0916;1.0486,1.7021,-.6694; 0.000000 0.977010 0.000000 0.975929 1.538432 0.000000 4.204194 4.307502 3.693151 0.000000 3.049793 3.415790 2.210705 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0.7978539 0.6504465 0.5854954 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.57D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 314 314 314 315 MxSgAt= 27 MxSgA2= 27. 1 1.68601803e-01 8.96407571e-01 -6.42361579e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001026023 -0.001299196 -0.001853248 -0.000629541 0.003075798 -0.000259332 -0.002113315 -0.001192604 0.002110404 -0.001074441 0.003123836 0.001282332 0.000593386 -0.000296777 0.000726254 -0.000234652 0.000454179 -0.000110774 -0.001915580 -0.002384331 -0.000161382 0.000459353 0.001562093 0.002438895 -0.000393826 0.002367280 0.000253477 -0.002551844 -0.000923532 -0.002164057 0.000602068 0.000797964 -0.000292137 0.000009119 -0.000664683 0.001464855 -0.000494662 0.001509015 -0.001550148 -0.001681813 -0.002522645 -0.000071103 -0.000228299 -0.002174002 0.001574541 0.002302263 0.000529102 -0.002098620 0.001797851 -0.001470174 0.000567687 0.000406329 0.001703799 -0.002547751 -0.000167653 0.001238393 0.002681029 -0.000499721 -0.000378751 -0.001280812 0.002679620 -0.000930123 -0.000842649 -0.002726858 0.001001814 0.000844793 0.002865854 0.000739529 0.001722429 0.000875389 -0.003018739 -0.001033127 0.001071351 0.002097666 0.000824546 0.001795735 -0.003024901 -0.000155044 -0.001772135 0.000079993 -0.002071056 0.003123836 0.001586324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330591935541 -688.330592663638 -0.000000728097 -688.330592659217 0.000000004422 -688.330592674971 -0.000000015754 -688.330592675090 -0.000000000119 -688.330592675099 -0.000000000009 -688.330592675 6 6.859658437069e+02 -2.850270049594e+03 8.646115318801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT6822.200S Sat Oct 1 10:01:42 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.737249 0.380339 0.373335 0.366131 0.404403 0.456391 -0.785950 0.343025 -0.765206 0.317534 0.417210 0.432872 -0.752476 0.338491 -0.717139 0.375483 -0.795412 0.339031 -0.784318 0.411478 0.350215 -0.717256 0.375409 0.349671 -0.720263 0.359028 0.385223 -0.00000 -19.12843 -19.12807 -19.12750 -19.12732 -19.12219 -19.11565 -19.11492 -19.11399 -19.11387 -1.02802 -1.02023 -1.01726 -1.01705 -1.00855 -1.00177 -0.99907 -0.99440 -0.99041 -0.54221 -0.53935 -0.53886 -0.53827 -0.52854 -0.52494 -0.52339 -0.52230 -0.51948 -0.44480 -0.43067 -0.41508 -0.41287 -0.40317 -0.38941 -0.38564 -0.38393 -0.36404 -0.32947 -0.32770 -0.32693 -0.32637 -0.32228 -0.31901 -0.31787 -0.31591 -0.31482 0.00497 0.04102 0.04806 0.05045 0.07334 0.09108 0.09507 0.10010 0.10538 0.11697 0.12240 0.13442 0.13911 0.14077 0.14964 0.15365 0.15672 0.17136 0.17474 0.18694 0.18892 0.19931 0.20308 0.20871 0.21576 0.21898 0.22491 0.23356 0.23793 0.24684 0.24902 0.25541 0.25649 0.26189 0.26777 0.27247 0.28057 0.28243 0.28602 0.29152 0.29358 0.29529 0.30539 0.31695 0.32088 0.34183 0.35691 0.41730 0.44988 0.45906 0.46769 0.47150 0.49223 0.49443 0.50978 0.53038 0.53786 0.55398 0.55633 0.56488 0.57788 0.58329 0.58792 0.59693 0.60112 0.62417 0.63179 0.64043 0.64976 0.66769 0.67338 0.68514 0.93550 0.94400 0.95725 0.97196 0.97880 0.98784 0.99040 0.99476 1.00567 1.02095 1.03579 1.04213 1.04874 1.05324 1.06128 1.06859 1.07031 1.08154 1.08397 1.08805 1.10855 1.11171 1.11609 1.12340 1.13994 1.14758 1.16691 1.20642 1.23405 1.24933 1.27277 1.28316 1.28852 1.29778 1.31197 1.31999 1.32430 1.34009 1.34464 1.36658 1.38209 1.38444 1.40765 1.41738 1.42376 1.44570 1.45527 1.48294 1.48805 1.49239 1.50309 1.52986 1.54923 1.56524 1.58019 1.60018 1.60177 1.61928 1.63252 1.64751 1.66252 1.69757 1.70818 1.72368 1.74055 1.76268 1.76778 1.79920 1.81732 1.82510 1.84207 1.85729 2.02319 2.04049 2.04779 2.05303 2.05936 2.18931 2.22116 2.23497 2.27472 2.30512 2.32622 2.33570 2.35072 2.36327 2.40067 2.40755 2.44232 2.45629 2.52861 2.55248 2.56540 2.57782 2.59841 2.67163 2.68470 2.69876 2.70496 2.72896 2.74111 2.76661 2.78042 2.80301 2.80725 2.83129 2.84532 2.87089 3.06754 3.07693 3.08123 3.08904 3.09629 3.10145 3.11094 3.11684 3.12532 3.12755 3.14665 3.14870 3.15566 3.16348 3.16969 3.17279 3.18295 3.20605 3.29340 3.30657 3.31307 3.31942 3.32873 3.34876 3.36317 3.36730 3.39658 3.67993 3.68701 3.70805 3.71390 3.72067 3.73128 3.73872 3.74788 3.76078 3.90555 3.91217 3.91975 3.92660 3.92931 3.94526 3.94717 3.95884 3.96326 5.00083 5.01792 5.01976 5.02166 5.02914 5.03410 5.03944 5.05834 5.07278 5.36656 5.39558 5.42657 5.43260 5.44721 5.46591 5.47756 5.48870 5.51458 5.65536 5.66102 5.66862 5.67381 5.67767 5.68925 5.72116 5.73347 5.77339 49.87699 49.91522 49.91697 49.92516 49.92825 49.93061 49.93697 49.94624 49.97474 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.757522 0.390465 0.383426 0.370646 0.397782 0.435493 -0.774835 0.350561 -0.758667 0.319855 0.406515 0.425088 -0.753596 0.345443 -0.725143 0.373394 -0.780003 0.343744 -0.774980 0.402264 0.357049 -0.731786 0.376793 0.358855 -0.732385 0.363561 0.387988 -0.00000 7.83855336e-02 8.58749820e-01 -7.27970877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1992 2.1827 -1.8503 2.8684 -59.9034 -60.4109 -57.4307 -2.5314 4.5827 0.4144 -0.6551 -1.1626 1.8176 -2.5314 4.5827 0.4144 9.7977 44.9290 4.7568 -4.3112 60.5696 -35.3034 -2.6048 -59.6280 -3.5637 1.2723 -1126.8570 -823.6542 -590.5116 81.8692 98.8446 -66.3179 11.2878 -2.7403 -2.4707 -320.7031 -292.7978 -236.9728 -5.0462 -13.5046 -29.6263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3305927 5.12E-9 1.605E-5 0.3687413,-1.5163178,1.1475765,2.0226821,3.2068565,-0.6319814 C01 [X(H18O9)] 0.203348 -0.3285282 -1.0603094 0.000009435 0.000020099 0.000004128 -0.000013872 0.000004416 -0.000009454 -0.000007299 -0.000017243 0.000018968 -0.000048558 0.000002037 -0.000004001 -0.000009420 0.000000663 0.000001429 0.000008469 -0.000007244 -0.000011140 0.000015513 -0.000006040 -0.000003822 -0.000006009 -0.000006886 -0.000007974 -0.000006183 -0.000024713 0.000014172 0.000005643 -0.000004536 0.000008516 -0.000000031 0.000014039 -0.000022213 -0.000015568 0.000000369 -0.000006365 0.000045012 0.000008439 -0.000026470 0.000009493 0.000008257 0.000004035 0.000035053 -0.000003089 0.000010025 0.000021142 0.000012081 -0.000008439 0.000005727 0.000020802 0.000005289 -0.000027011 -0.000018981 -0.000003276 -0.000052476 0.000008428 0.000002528 0.000018668 -0.000007831 0.000004347 0.000000185 0.000027427 -0.000001171 0.000009536 -0.000005195 -0.000015559 0.000015125 -0.000011458 0.000011807 -0.000011547 0.000007044 0.000018423 -0.000009967 0.000010271 -0.000012081 0.000024999 -0.000020516 0.000006545 -0.000016057 -0.000010641 0.000021754 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.393,-1.2359,-2.0037;.1629,-.2861,-2.0716;-.2038,-1.5919,-1.3148;.7974,-.7881,2.1175;-.3376,-2.1057,.8378;-1.0708,1.6735,-1.6802;.2686,.9836,2.2114;.4492,1.5599,2.9637;-2.6159,1.8512,-.9089;-3.3125,1.4659,-1.4542;.8105,1.3246,1.4575;-2.5233,1.2427,-.1345;-1.093,-2.1526,.2022;-1.4686,-3.0368,.2942;1.0496,-1.6934,1.844;1.708,-1.5479,1.1356;-.1564,1.5116,-2.0188;-.0687,2.0401,-2.8215;2.5979,-1.0214,-.3992;1.8817,-1.1624,-1.0654;3.4071,-1.3744,-.7881;-2.2217,.2082,1.2263;-1.3961,.5483,1.6295;-1.9585,-.6575,.8538;1.744,1.6426,.0168;2.188,.7809,-.1074;1.0871,1.6764,-.7102; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF2 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.393,-1.2359,-2.0037;.1629,-.2861,-2.0716;-.2038,-1.5919,-1.3148;.7974,-.7881,2.1175;-.3376,-2.1057,.8378;-1.0708,1.6735,-1.6802;.2686,.9836,2.2114;.4492,1.5599,2.9638;-2.6159,1.8512,-.9089;-3.3125,1.4659,-1.4542;.8105,1.3246,1.4575;-2.5233,1.2427,-.1345;-1.093,-2.1526,.2022;-1.4686,-3.0368,.2942;1.0496,-1.6934,1.844;1.708,-1.5479,1.1356;-.1564,1.5116,-2.0188;-.0687,2.0401,-2.8215;2.5979,-1.0213,-.3992;1.8817,-1.1624,-1.0654;3.4071,-1.3744,-.7881;-2.2217,.2082,1.2263;-1.3961,.5483,1.6295;-1.9585,-.6575,.8538;1.744,1.6426,.0168;2.188,.7809,-.1074;1.0871,1.6764,-.7102; Optimization 9Agua-solo CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF2/opt-b3lyp.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 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 25 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9796 0.9785 1.7613 1.8266 1.8456 1.8513 0.9787 0.9883 1.7626 1.736 0.9885 0.9648 0.9892 1.8164 0.965 0.9892 1.7459 1.7358 0.965 1.8463 0.978 1.8506 0.9651 1.8126 0.9883 0.9647 1.8711 0.9798 0.9785 0.9773 0.9804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 7 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 11 11 26 19 1 1 1 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 20 20 15 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 26 27 27 25 104.9685 101.2501 98.9562 166.6427 123.8999 97.7452 90.9278 106.6081 124.3774 109.9071 110.5182 101.627 105.3244 98.3902 122.9695 105.6587 106.235 95.3353 121.7258 99.9709 103.7832 98.6897 165.191 109.4354 119.9371 89.454 106.2166 111.8649 119.2349 99.7834 129.3143 92.2558 106.4917 94.8087 126.8066 105.1945 105.9958 103.7128 100.789 105.0648 103.9173 165.6063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 13 9 7 9 1 7 13 17 1 1 13 9 7 9 1 7 13 17 2 3 5 6 11 12 20 23 24 27 2 3 5 6 11 12 20 23 24 27 17 13 15 17 25 22 19 22 22 25 17 13 15 17 25 22 19 22 22 25 4 6 17 3 3 1 5 1 4 5 4 6 17 3 3 1 5 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2679 168.6673 175.2346 170.6299 177.5103 171.5525 171.4985 168.8388 173.0158 177.1294 190.9337 177.6817 185.5573 183.6799 175.9648 188.9497 176.6841 174.5726 177.7676 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 2 2 2 20 20 20 3 3 3 20 20 20 2 2 2 3 3 3 15 15 15 7 7 4 4 8 8 11 11 4 4 8 8 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 26 26 5 14 24 5 14 24 6 18 27 6 18 27 16 21 26 16 21 26 8 11 23 5 16 12 24 12 24 12 24 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 20 21 26 11 26 11 26 11 26 25 25 25 19 19 -99.3744 146.7537 -2.5007 2.879 -110.9929 99.7526 -24.9053 -149.7199 87.3463 -126.0739 109.1115 -13.8223 102.226 -120.7533 10.0057 -4.0187 133.002 -96.239 -159.4278 -43.3926 66.8428 -51.8906 49.7092 -127.606 -18.464 99.4551 -151.4029 -29.9941 79.1479 -5.9376 100.5815 122.2895 -131.1914 -97.5477 8.9715 -63.7704 68.5645 -158.9856 46.8755 179.2104 -48.3397 53.6602 -55.1618 168.7732 59.9512 93.7597 -11.0793 -137.6476 117.5134 -12.0111 -116.8501 29.6105 -78.1888 128.722 20.9227 -119.7895 132.4112 -56.2577 46.3248 -42.7041 -163.6039 52.5702 -87.0483 16.6831 22.7222 126.4536 149.3522 -106.9164 -63.4298 36.589 151.3449 62.9893 -45.6622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00023 0.00035 0.00036 0.00106 0.00122 0.00144 0.00168 0.00184 0.00221 0.00274 0.00327 0.00353 0.00371 0.00390 0.00503 0.00528 0.00552 0.00592 0.00658 0.00710 0.00744 0.00804 0.00837 0.00873 0.00891 0.00907 0.00936 0.01026 0.01037 0.01101 0.01169 0.01216 0.01283 0.01287 0.01308 0.01342 0.01368 0.01454 0.01538 0.01608 0.01668 0.01746 0.01775 0.01833 0.01918 0.01980 0.02079 0.03161 0.04019 0.04200 0.04485 0.04565 0.05148 0.05364 0.05518 0.05557 0.32886 0.35149 0.36115 0.41195 0.42281 0.42395 0.43469 0.43635 0.44478 0.44878 0.46158 0.47017 0.47586 0.52682 0.52731 0.52733 0.52803 0.52858 Angle between quadratic step and forces= 69.11 degrees. 1 2 3 0.00162765 0.00000414 0.00000000 0.00000533 0.00000223 0.00000223 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1.85123 1.84916 3.32831 3.45176 3.48773 3.49851 1.84951 1.86763 3.33089 3.28052 1.86802 1.82313 1.86925 3.43242 1.82363 1.86928 3.29918 3.28021 1.82366 3.48903 1.84824 3.49708 1.82370 3.42535 1.86752 1.82303 3.53593 1.85155 1.84906 1.84686 1.85278 1.83205 1.76715 1.72711 2.90846 2.16246 1.70598 1.58699 1.86066 2.17080 1.91824 1.92891 1.77373 1.83826 1.71723 2.14622 1.84409 1.85415 1.66392 2.12452 1.74482 1.81136 1.72246 2.88313 1.91001 2.09330 1.56127 1.85383 1.95241 2.08104 1.74155 2.25696 1.61017 1.85863 1.65472 2.21319 1.83599 1.84998 1.81013 1.75910 1.83373 1.81370 2.89038 3.03635 3.12882 2.94380 3.05842 2.97805 3.09814 2.99416 2.99321 2.94679 3.01970 3.09149 3.33242 3.10113 3.23859 3.20582 3.07116 3.29779 3.08372 3.04687 3.10263 -1.73441 2.56134 -0.04365 0.05025 -1.93719 1.74101 -0.43468 -2.61310 1.52448 -2.20040 1.90436 -0.24124 1.78418 -2.10754 0.17463 -0.07014 2.32132 -1.67969 -2.78254 -0.75734 1.16663 -0.90566 0.86759 -2.22715 -0.32226 1.73582 -2.64248 -0.52350 1.38139 -0.10363 1.75548 2.13435 -2.28972 -1.70253 0.15658 -1.11300 1.19668 -2.77482 0.81813 3.12781 -0.84369 0.93655 -0.96276 2.94565 1.04635 1.63642 -0.19337 -2.40240 2.05100 -0.20963 -2.03942 0.51680 -1.36465 2.24662 0.36517 -2.09072 2.31101 -0.98188 0.80852 -0.74533 -2.85543 0.91752 -1.51928 0.29118 0.39658 2.20703 2.60669 -1.86604 -1.10706 0.63860 2.64147 1.09937 -0.79696 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00012 -0.00049 -0.00051 -0.00265 -0.00139 0.00008 -0.00004 0.00044 0.00021 -0.00004 -0.00003 0.00010 -0.00146 -0.00002 -0.00002 -0.00102 -0.00025 -0.00001 0.00123 0.00002 -0.00077 -0.00002 0.00082 0.00001 -0.00001 -0.00364 0.00008 -0.00009 0.00023 -0.00011 0.00005 0.00043 -0.00127 0.00040 -0.00003 0.00225 -0.00183 0.00015 -0.00078 0.00092 -0.00072 0.00046 -0.00005 0.00181 -0.00047 0.00122 -0.00005 -0.00082 -0.00121 -0.00156 -0.00017 -0.00099 -0.00102 -0.00158 -0.00377 -0.00020 -0.00015 0.00079 0.00467 0.00219 0.00220 0.00171 0.00010 0.00056 -0.00573 0.00049 -0.00113 -0.00003 -0.00139 -0.00072 0.00007 0.00052 0.00021 -0.00034 -0.00031 0.00052 -0.00005 -0.00039 -0.00044 0.00088 -0.00077 0.00006 -0.00061 0.00004 0.00003 -0.00020 0.00032 0.00011 0.00055 0.00055 -0.00153 0.00007 -0.00005 -0.00132 -0.00028 0.00005 -0.00121 -0.00017 -0.00025 0.00461 0.00036 0.00095 0.00580 0.00156 -0.00031 0.00419 -0.00204 -0.00012 0.00438 -0.00186 0.01207 0.01409 0.01489 -0.01263 -0.01416 -0.00113 -0.00206 0.00113 0.00020 0.00078 -0.00015 -0.00005 -0.00057 0.00112 0.00060 0.00118 0.00066 0.00165 -0.00459 0.00203 0.00165 -0.00459 0.00203 -0.00250 -0.00221 -0.00324 -0.00295 -0.00059 0.00001 -0.00006 0.00053 -0.00182 -0.00123 0.00092 0.00098 0.00260 0.00266 0.00162 0.00168 -0.00039 -0.00235 0.00169 -0.00229 0.00268 -0.00011 -0.00174 -0.00182 -0.00345 0.00304 0.00141 -0.00064 0.00175 -0.00014 -0.00073 0.00047 0.00006 0.00012 -0.00049 -0.00051 -0.00265 -0.00140 0.00007 -0.00004 0.00044 0.00021 -0.00004 -0.00003 0.00010 -0.00146 -0.00002 -0.00003 -0.00102 -0.00025 -0.00001 0.00123 0.00002 -0.00077 -0.00002 0.00082 0.00001 -0.00001 -0.00364 0.00008 -0.00009 0.00023 -0.00011 0.00005 0.00043 -0.00126 0.00038 -0.00003 0.00225 -0.00183 0.00015 -0.00078 0.00092 -0.00072 0.00046 -0.00005 0.00181 -0.00047 0.00122 -0.00005 -0.00082 -0.00121 -0.00156 -0.00018 -0.00099 -0.00102 -0.00158 -0.00378 -0.00020 -0.00016 0.00078 0.00467 0.00219 0.00219 0.00171 0.00009 0.00056 -0.00573 0.00049 -0.00114 -0.00003 -0.00139 -0.00072 0.00007 0.00052 0.00021 -0.00035 -0.00031 0.00052 -0.00005 -0.00039 -0.00043 0.00088 -0.00078 0.00006 -0.00061 0.00004 0.00003 -0.00020 0.00032 0.00011 0.00055 0.00055 -0.00153 0.00007 -0.00005 -0.00132 -0.00028 0.00005 -0.00122 -0.00017 -0.00025 0.00460 0.00036 0.00095 0.00580 0.00156 -0.00031 0.00419 -0.00204 -0.00012 0.00438 -0.00186 0.01207 0.01409 0.01489 -0.01263 -0.01416 -0.00112 -0.00206 0.00113 0.00020 0.00078 -0.00015 -0.00005 -0.00057 0.00112 0.00060 0.00118 0.00066 0.00165 -0.00459 0.00203 0.00165 -0.00459 0.00203 -0.00250 -0.00221 -0.00324 -0.00295 -0.00059 0.00001 -0.00007 0.00053 -0.00182 -0.00122 0.00092 0.00098 0.00260 0.00266 0.00161 0.00168 -0.00039 -0.00235 0.00169 -0.00230 0.00268 -0.00011 -0.00174 -0.00182 -0.00345 0.00304 0.00142 -0.00064 0.00175 -0.00014 -0.00073 0.00047 1.85129 1.84928 3.32782 3.45125 3.48508 3.49712 1.84958 1.86759 3.33134 3.28073 1.86798 1.82311 1.86935 3.43096 1.82361 1.86925 3.29816 3.27996 1.82365 3.49025 1.84825 3.49631 1.82369 3.42617 1.86753 1.82302 3.53229 1.85163 1.84897 1.84709 1.85267 1.83209 1.76758 1.72585 2.90885 2.16243 1.70822 1.58516 1.86081 2.17002 1.91916 1.92819 1.77418 1.83821 1.71904 2.14575 1.84532 1.85410 1.66309 2.12331 1.74326 1.81118 1.72147 2.88210 1.90843 2.08952 1.56107 1.85367 1.95320 2.08571 1.74374 2.25915 1.61188 1.85872 1.65528 2.20747 1.83648 1.84884 1.81010 1.75771 1.83301 1.81377 2.89090 3.03656 3.12847 2.94349 3.05894 2.97801 3.09775 2.99372 2.99410 2.94602 3.01975 3.09088 3.33247 3.10116 3.23839 3.20614 3.07128 3.29834 3.08427 3.04534 3.10270 -1.73446 2.56001 -0.04392 0.05030 -1.93841 1.74084 -0.43493 -2.60850 1.52484 -2.19945 1.91016 -0.23968 1.78387 -2.10335 0.17259 -0.07026 2.32570 -1.68155 -2.77047 -0.74326 1.18152 -0.91829 0.85343 -2.22827 -0.32431 1.73695 -2.64228 -0.52272 1.38124 -0.10368 1.75490 2.13548 -2.28912 -1.70135 0.15724 -1.11135 1.19208 -2.77279 0.81978 3.12322 -0.84166 0.93405 -0.96496 2.94241 1.04340 1.63582 -0.19336 -2.40247 2.05153 -0.21146 -2.04064 0.51772 -1.36367 2.24922 0.36783 -2.08911 2.31269 -0.98227 0.80617 -0.74364 -2.85772 0.92020 -1.51939 0.28944 0.39475 2.20358 2.60973 -1.86463 -1.10770 0.64035 2.64132 1.09864 -0.79648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.006994 0.001630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.956273e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.3781226324 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259629202 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979630 0.000000 0.978533 1.553188 0.000000 4.165088 4.266536 3.664581 0.000000 3.060093 3.467863 2.217070 2.159206 0.000000 3.272906 2.348449 3.398229 4.896113 4.600004 0.000000 4.765365 4.468551 4.392118 1.851333 3.434886 4.173070 0.000000 5.700432 5.370741 5.354107 2.520032 4.309987 4.887694 0.964761 0.000000 4.447737 3.693457 4.223511 5.270238 4.888644 1.735976 4.336928 4.947407 0.000000 4.618701 3.940671 4.362736 5.893145 5.182636 2.262578 5.147215 5.803295 0.965024 0.000000 4.325511 3.932993 4.149764 2.213475 3.670103 3.675024 0.989164 1.566759 4.197212 5.049455 0.000000 4.259369 3.647637 3.848147 4.496998 4.115193 2.164313 3.655838 4.305332 0.989178 1.553803 3.695295 0.000000 2.813287 3.198651 1.845629 3.017255 0.988306 4.264104 3.965663 4.877217 4.425403 4.556669 4.158129 3.699627 0.000000 3.462525 3.978073 2.505231 3.676355 1.562483 5.122778 4.780873 5.651011 5.162982 5.170205 5.056598 4.428360 0.965042 0.000000 3.930011 4.254278 3.399905 0.978718 1.762634 5.315229 2.812678 3.492577 5.794657 6.315624 3.052048 5.029984 2.738078 3.247721 0.000000 3.417783 3.776977 3.108249 1.539668 2.141112 5.101703 3.104490 3.819050 5.867659 6.402752 3.026643 5.225367 3.013707 3.607665 0.978045 0.000000 2.801917 1.826594 3.182715 4.827740 4.612796 0.988513 4.284173 5.019442 2.719651 3.206588 3.613042 3.037313 4.385942 5.268749 5.162106 4.773484 0.000000 3.407961 2.455038 3.934465 5.756952 5.536294 1.562477 5.153676 5.828205 3.190906 3.566722 4.426556 3.725693 5.269799 6.119000 6.079178 5.629267 0.965062 0.000000 2.735327 3.044202 3.002282 3.103184 3.365004 4.728928 4.032486 4.752783 5.974531 6.498663 3.485068 5.605621 3.906970 4.591212 2.807286 1.850576 4.077370 4.727684 0.000000 1.761266 2.175994 2.143874 3.383233 3.071992 4.139784 4.236149 5.069193 5.416163 5.834309 3.701029 5.104447 3.381754 4.072621 3.072260 2.241161 3.494723 4.140567 0.988251 0.000000 3.252915 3.654702 3.655610 3.949234 4.147416 5.489728 4.940402 5.606717 6.833391 7.325569 4.366884 6.515063 4.673042 5.263762 3.547896 2.572446 4.747806 5.279646 0.964705 1.564793 0.000000 4.399422 4.099626 3.710711 3.301845 3.009166 3.452423 2.788096 3.461243 2.722848 3.155438 3.239501 1.735811 2.809958 3.459131 3.833928 4.305204 4.061448 4.937228 5.232877 4.895767 6.184337 0.000000 4.425364 4.101785 3.830226 2.614477 2.964967 3.510776 1.816358 2.491751 3.103018 3.744860 2.345448 2.205575 3.069792 3.826334 3.324494 3.777971 3.971736 4.878378 4.746690 4.575201 5.710658 0.979798 0.000000 3.745550 3.632640 2.941887 3.034658 2.173699 3.555585 3.081597 3.894370 3.135721 3.415979 3.458400 2.215071 1.846314 2.492806 3.331991 3.783563 4.025458 4.935179 4.739537 4.322646 5.656786 0.978480 1.540118 0.000000 3.767387 3.252920 4.003657 3.349190 4.365437 3.286940 2.725339 3.219874 4.461913 5.269101 1.745851 4.288655 4.741983 5.682791 3.866464 3.381137 2.787858 3.391151 2.828223 3.009678 3.537798 4.387194 3.695682 4.438390 0.000000 3.299246 3.016244 3.578909 3.057006 3.950228 3.726961 3.016972 3.614132 4.986467 5.704258 2.154515 4.733935 4.412010 5.301509 3.350477 2.682974 3.111798 3.747624 1.871132 2.188104 2.568016 4.642442 3.989492 4.492868 0.977315 0.000000 3.261289 2.561039 3.565617 3.762104 4.327853 2.365868 3.112220 3.730738 3.712361 4.467001 2.213383 3.681601 4.499579 5.454722 4.228557 3.766739 1.812615 2.434253 3.107594 2.969229 3.833508 4.105350 3.593412 4.143478 0.980449 1.541871 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4977,1.4334,-1.8525;-.227,1.6828,-1.2424;.3918,.4704,-1.9905;1.6012,-1.5974,.7827;1.1069,-1.5174,-1.3176;-2.1929,1.3993,.0106;.2253,-1.3602,1.9985;.2385,-1.7039,2.8998;-3.3272,.0856,-.026;-3.8045,.0741,-.8647;.2795,-.3752,2.0707;-2.724,-.6977,-.0577;.3733,-1.3749,-1.9644;.5861,-1.9132,-2.7366;2.2336,-1.543,.0377;2.4998,-.6019,.0263;-1.4608,2.0624,.0499;-1.8836,2.9296,.0723;2.5333,1.2473,-.035;1.8753,1.4034,-.7556;3.2747,1.8398,-.208;-1.5727,-1.9967,-.0351;-1.0033,-1.8216,.7428;-.9782,-1.8433,-.797;.4864,1.3513,1.9139;1.2845,1.3895,1.3512;-.2363,1.6415,1.3183; 0.7978539 0.6504465 0.5854954 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= 306 RedAO= T EigKep= 2.57D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330592675112 -688.330592675 1 6.859658488819e+02 -2.850270066070e+03 8.646115431813e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.88D+01 1.32D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.19D+00 1.32D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.16D-02 1.02D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.21D-05 5.46D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.13D-08 2.07D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.19D-11 6.04D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.37D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.010 0.217 99.765 0.997 -0.186 97.694 93.265 0.240 92.295 0.815 -0.172 91.238 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4015.300S Sat Oct 1 10:10:36 2022 -19.12843 -19.12807 -19.12750 -19.12732 -19.12219 -19.11565 -19.11492 -19.11399 -19.11387 -1.02802 -1.02023 -1.01726 -1.01705 -1.00855 -1.00177 -0.99907 -0.99440 -0.99041 -0.54221 -0.53935 -0.53886 -0.53827 -0.52854 -0.52494 -0.52339 -0.52230 -0.51948 -0.44480 -0.43067 -0.41508 -0.41287 -0.40317 -0.38941 -0.38564 -0.38393 -0.36404 -0.32947 -0.32770 -0.32693 -0.32637 -0.32228 -0.31901 -0.31787 -0.31591 -0.31482 0.00497 0.04102 0.04806 0.05045 0.07334 0.09108 0.09507 0.10010 0.10538 0.11697 0.12240 0.13442 0.13911 0.14077 0.14964 0.15365 0.15672 0.17136 0.17474 0.18694 0.18892 0.19931 0.20308 0.20871 0.21576 0.21898 0.22491 0.23356 0.23793 0.24684 0.24902 0.25541 0.25649 0.26189 0.26777 0.27247 0.28057 0.28243 0.28602 0.29152 0.29358 0.29529 0.30539 0.31695 0.32088 0.34183 0.35691 0.41730 0.44988 0.45906 0.46769 0.47150 0.49223 0.49443 0.50978 0.53038 0.53786 0.55398 0.55633 0.56488 0.57788 0.58329 0.58792 0.59693 0.60112 0.62417 0.63179 0.64043 0.64976 0.66769 0.67338 0.68514 0.93550 0.94400 0.95725 0.97196 0.97880 0.98784 0.99040 0.99476 1.00567 1.02095 1.03579 1.04213 1.04874 1.05324 1.06128 1.06859 1.07031 1.08154 1.08397 1.08805 1.10855 1.11171 1.11609 1.12340 1.13994 1.14758 1.16691 1.20642 1.23405 1.24933 1.27277 1.28316 1.28852 1.29778 1.31197 1.31999 1.32430 1.34009 1.34464 1.36658 1.38209 1.38444 1.40765 1.41738 1.42376 1.44570 1.45527 1.48294 1.48805 1.49239 1.50309 1.52986 1.54923 1.56524 1.58019 1.60018 1.60177 1.61928 1.63252 1.64751 1.66252 1.69757 1.70818 1.72368 1.74055 1.76268 1.76778 1.79920 1.81732 1.82510 1.84207 1.85729 2.02319 2.04049 2.04779 2.05303 2.05936 2.18931 2.22116 2.23497 2.27472 2.30512 2.32622 2.33570 2.35072 2.36327 2.40067 2.40755 2.44232 2.45629 2.52861 2.55248 2.56540 2.57782 2.59841 2.67163 2.68470 2.69876 2.70496 2.72896 2.74111 2.76661 2.78042 2.80301 2.80725 2.83129 2.84532 2.87089 3.06754 3.07693 3.08123 3.08904 3.09629 3.10145 3.11094 3.11684 3.12532 3.12755 3.14665 3.14870 3.15566 3.16348 3.16969 3.17279 3.18295 3.20605 3.29340 3.30657 3.31307 3.31942 3.32873 3.34876 3.36317 3.36730 3.39658 3.67993 3.68701 3.70805 3.71390 3.72067 3.73128 3.73872 3.74788 3.76078 3.90555 3.91217 3.91975 3.92660 3.92931 3.94526 3.94717 3.95884 3.96326 5.00083 5.01792 5.01976 5.02166 5.02914 5.03410 5.03944 5.05834 5.07278 5.36656 5.39558 5.42657 5.43260 5.44721 5.46591 5.47756 5.48870 5.51458 5.65536 5.66102 5.66862 5.67381 5.67767 5.68925 5.72116 5.73347 5.77339 49.87699 49.91522 49.91697 49.92516 49.92825 49.93061 49.93697 49.94624 49.97474 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.757522 0.390465 0.383426 0.370646 0.397782 0.435493 -0.774835 0.350561 -0.758667 0.319854 0.406515 0.425088 -0.753596 0.345443 -0.725143 0.373394 -0.780003 0.343744 -0.774980 0.402264 0.357049 -0.731786 0.376793 0.358855 -0.732386 0.363561 0.387988 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.016369 -0.017760 -0.013725 -0.010371 0.018896 -0.000766 -0.015668 0.003862 0.019163 -0.00000 7.83855781e-02 8.58749886e-01 -7.27970798e-01 1.01010091e+02 2.16968816e-01 9.97653006e+01 9.97467628e-01 -1.85611433e-01 9.76938955e+01 -8.8203 0.0012 0.0015 0.0016 6.2693 15.3544 33.2169 50.8137 54.8089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8801 50.7195 54.7131 61.7372 67.2432 73.1484 81.2819 106.0145 170.1711 171.4517 177.3983 178.9635 188.7669 194.6310 200.8707 201.6262 230.5856 236.7386 238.6124 248.7928 250.3535 258.2967 266.0768 268.9575 273.7439 289.2623 425.2857 434.6541 442.5462 460.4954 492.3905 522.6638 533.7734 547.7153 586.7413 605.6782 625.9937 633.3691 661.6373 687.9302 694.0043 714.5179 727.2322 786.2681 819.4413 836.8287 871.0765 893.3459 1601.6856 1605.3689 1608.1663 1614.9022 1633.4253 1641.9937 1651.6187 1654.8293 1660.9715 3267.8389 3294.6827 3308.3988 3321.1598 3336.9527 3484.1967 3499.5471 3511.8785 3529.4867 3533.8233 3551.8346 3554.2303 3571.9140 3829.0229 3831.6023 3831.9892 3834.3569 3836.4255 4.9272 6.6431 6.4891 6.9676 6.6259 6.6373 6.7472 7.5346 3.3293 3.1477 3.3441 4.9959 3.2340 5.0932 5.2184 4.8174 5.9187 5.1911 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.3305927 1.122E-9 1.605E-5 0.2213899 0.243566 -688.0870266 -688.0860825 -688.1585625 0.3687402,-1.5163169,1.1475767,2.022682,3.2068575,-0.6319825 C01 [X(H18O9)] 0.2033481 -0.3285282 -1.0603094 -1.0790824 -0.0816754 -0.1393603 -0.0603253 -1.0821362 0.1308887 -0.1307884 0.1156769 -1.0443622 0.3886704 -0.0595077 0.0403092 -0.0996284 0.9043315 -0.0388334 0.050437 -0.072126 0.3911185 0.5073309 0.1201486 -0.1540409 0.1532381 0.4544356 -0.1907767 -0.1621439 -0.150946 0.6943999 0.4322601 -0.1606321 -0.0115374 -0.1303436 0.7948168 0.0856236 -0.0146241 0.1312679 0.4198913 0.8584206 0.1228344 0.3116717 0.1450111 0.3740324 0.1486076 0.3114785 0.1349808 0.624361 0.9998948 -0.0273293 -0.3097483 -0.0095139 0.3716746 0.0546896 -0.3262027 0.0734704 0.5021915 -1.0776591 0.067688 0.1358721 0.0571517 -0.9426224 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.393,-1.2359,-2.0037;.1629,-.2861,-2.0716;-.2038,-1.5919,-1.3148;.7974,-.7881,2.1175;-.3376,-2.1057,.8378;-1.0708,1.6735,-1.6802;.2686,.9836,2.2114;.4492,1.5599,2.9637;-2.6159,1.8512,-.9089;-3.3125,1.4659,-1.4542;.8105,1.3246,1.4575;-2.5233,1.2427,-.1345;-1.093,-2.1526,.2022;-1.4686,-3.0368,.2942;1.0496,-1.6934,1.844;1.708,-1.5479,1.1356;-.1564,1.5116,-2.0188;-.0687,2.0401,-2.8215;2.5979,-1.0214,-.3992;1.8817,-1.1624,-1.0654;3.4071,-1.3744,-.7881;-2.2217,.2082,1.2263;-1.3961,.5483,1.6295;-1.9585,-.6575,.8538;1.744,1.6426,.0168;2.188,.7809,-.1074;1.0871,1.6764,-.7102; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.393,-1.2359,-2.0037;.1629,-.2861,-2.0716;-.2038,-1.5919,-1.3148;.7974,-.7881,2.1175;-.3376,-2.1057,.8378;-1.0708,1.6735,-1.6802;.2686,.9836,2.2114;.4492,1.5599,2.9638;-2.6159,1.8512,-.9089;-3.3125,1.4659,-1.4542;.8105,1.3246,1.4575;-2.5233,1.2427,-.1345;-1.093,-2.1526,.2022;-1.4686,-3.0368,.2942;1.0496,-1.6934,1.844;1.708,-1.5479,1.1356;-.1564,1.5116,-2.0188;-.0687,2.0401,-2.8215;2.5979,-1.0213,-.3992;1.8817,-1.1624,-1.0654;3.4071,-1.3744,-.7881;-2.2217,.2082,1.2263;-1.3961,.5483,1.6295;-1.9585,-.6575,.8538;1.744,1.6426,.0168;2.188,.7809,-.1074;1.0871,1.6764,-.7102; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 315 A 306 A 306 468 315 45 45 611.3781226324 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259629202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979630 0.000000 0.978533 1.553188 0.000000 4.165088 4.266536 3.664581 0.000000 3.060093 3.467863 2.217070 2.159206 0.000000 3.272906 2.348449 3.398229 4.896113 4.600004 0.000000 4.765365 4.468551 4.392118 1.851333 3.434886 4.173070 0.000000 5.700432 5.370741 5.354107 2.520032 4.309987 4.887694 0.964761 0.000000 4.447737 3.693457 4.223511 5.270238 4.888644 1.735976 4.336928 4.947407 0.000000 4.618701 3.940671 4.362736 5.893145 5.182636 2.262578 5.147215 5.803295 0.965024 0.000000 4.325511 3.932993 4.149764 2.213475 3.670103 3.675024 0.989164 1.566759 4.197212 5.049455 0.000000 4.259369 3.647637 3.848147 4.496998 4.115193 2.164313 3.655838 4.305332 0.989178 1.553803 3.695295 0.000000 2.813287 3.198651 1.845629 3.017255 0.988306 4.264104 3.965663 4.877217 4.425403 4.556669 4.158129 3.699627 0.000000 3.462525 3.978073 2.505231 3.676355 1.562483 5.122778 4.780873 5.651011 5.162982 5.170205 5.056598 4.428360 0.965042 0.000000 3.930011 4.254278 3.399905 0.978718 1.762634 5.315229 2.812678 3.492577 5.794657 6.315624 3.052048 5.029984 2.738078 3.247721 0.000000 3.417783 3.776977 3.108249 1.539668 2.141112 5.101703 3.104490 3.819050 5.867659 6.402752 3.026643 5.225367 3.013707 3.607665 0.978045 0.000000 2.801917 1.826594 3.182715 4.827740 4.612796 0.988513 4.284173 5.019442 2.719651 3.206588 3.613042 3.037313 4.385942 5.268749 5.162106 4.773484 0.000000 3.407961 2.455038 3.934465 5.756952 5.536294 1.562477 5.153676 5.828205 3.190906 3.566722 4.426556 3.725693 5.269799 6.119000 6.079178 5.629267 0.965062 0.000000 2.735327 3.044202 3.002282 3.103184 3.365004 4.728928 4.032486 4.752783 5.974531 6.498663 3.485068 5.605621 3.906970 4.591212 2.807286 1.850576 4.077370 4.727684 0.000000 1.761266 2.175994 2.143874 3.383233 3.071992 4.139784 4.236149 5.069193 5.416163 5.834309 3.701029 5.104447 3.381754 4.072621 3.072260 2.241161 3.494723 4.140567 0.988251 0.000000 3.252915 3.654702 3.655610 3.949234 4.147416 5.489728 4.940402 5.606717 6.833391 7.325569 4.366884 6.515063 4.673042 5.263762 3.547896 2.572446 4.747806 5.279646 0.964705 1.564793 0.000000 4.399422 4.099626 3.710711 3.301845 3.009166 3.452423 2.788096 3.461243 2.722848 3.155438 3.239501 1.735811 2.809958 3.459131 3.833928 4.305204 4.061448 4.937228 5.232877 4.895767 6.184337 0.000000 4.425364 4.101785 3.830226 2.614477 2.964967 3.510776 1.816358 2.491751 3.103018 3.744860 2.345448 2.205575 3.069792 3.826334 3.324494 3.777971 3.971736 4.878378 4.746690 4.575201 5.710658 0.979798 0.000000 3.745550 3.632640 2.941887 3.034658 2.173699 3.555585 3.081597 3.894370 3.135721 3.415979 3.458400 2.215071 1.846314 2.492806 3.331991 3.783563 4.025458 4.935179 4.739537 4.322646 5.656786 0.978480 1.540118 0.000000 3.767387 3.252920 4.003657 3.349190 4.365437 3.286940 2.725339 3.219874 4.461913 5.269101 1.745851 4.288655 4.741983 5.682791 3.866464 3.381137 2.787858 3.391151 2.828223 3.009678 3.537798 4.387194 3.695682 4.438390 0.000000 3.299246 3.016244 3.578909 3.057006 3.950228 3.726961 3.016972 3.614132 4.986467 5.704258 2.154515 4.733935 4.412010 5.301509 3.350477 2.682974 3.111798 3.747624 1.871132 2.188104 2.568016 4.642442 3.989492 4.492868 0.977315 0.000000 3.261289 2.561039 3.565617 3.762104 4.327853 2.365868 3.112220 3.730738 3.712361 4.467001 2.213383 3.681601 4.499579 5.454722 4.228557 3.766739 1.812615 2.434253 3.107594 2.969229 3.833508 4.105350 3.593412 4.143478 0.980449 1.541871 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4977,1.4334,-1.8525;-.227,1.6828,-1.2424;.3918,.4704,-1.9905;1.6012,-1.5974,.7827;1.1069,-1.5174,-1.3176;-2.1929,1.3993,.0106;.2253,-1.3602,1.9985;.2385,-1.7039,2.8998;-3.3272,.0856,-.026;-3.8045,.0741,-.8647;.2795,-.3752,2.0707;-2.724,-.6977,-.0577;.3733,-1.3749,-1.9644;.5861,-1.9132,-2.7366;2.2336,-1.543,.0377;2.4998,-.6019,.0263;-1.4608,2.0624,.0499;-1.8836,2.9296,.0723;2.5333,1.2473,-.035;1.8753,1.4034,-.7556;3.2747,1.8398,-.208;-1.5727,-1.9967,-.0351;-1.0033,-1.8216,.7428;-.9782,-1.8433,-.797;.4864,1.3513,1.9139;1.2845,1.3895,1.3512;-.2363,1.6415,1.3183; 0.7978539 0.6504465 0.5854954 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= 306 RedAO= T EigKep= 2.57D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330592675103 -688.330592675 1 6.859658412944e+02 -2.850270063799e+03 8.646115484982e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT67.800S Sat Oct 1 10:10:45 2022 -19.12843 -19.12807 -19.12750 -19.12732 -19.12219 -19.11565 -19.11492 -19.11399 -19.11387 -1.02802 -1.02023 -1.01726 -1.01705 -1.00855 -1.00177 -0.99907 -0.99440 -0.99041 -0.54221 -0.53935 -0.53886 -0.53827 -0.52854 -0.52494 -0.52339 -0.52230 -0.51948 -0.44480 -0.43067 -0.41508 -0.41287 -0.40317 -0.38941 -0.38564 -0.38393 -0.36404 -0.32947 -0.32770 -0.32693 -0.32637 -0.32228 -0.31901 -0.31787 -0.31591 -0.31482 0.00497 0.04102 0.04806 0.05045 0.07334 0.09108 0.09507 0.10010 0.10538 0.11697 0.12240 0.13442 0.13911 0.14077 0.14964 0.15365 0.15672 0.17136 0.17474 0.18694 0.18892 0.19931 0.20308 0.20871 0.21576 0.21898 0.22491 0.23356 0.23793 0.24684 0.24902 0.25541 0.25649 0.26189 0.26777 0.27247 0.28057 0.28243 0.28602 0.29152 0.29358 0.29529 0.30539 0.31695 0.32088 0.34183 0.35691 0.41730 0.44988 0.45906 0.46769 0.47150 0.49223 0.49443 0.50978 0.53038 0.53786 0.55398 0.55633 0.56488 0.57788 0.58329 0.58792 0.59693 0.60112 0.62417 0.63179 0.64043 0.64976 0.66769 0.67338 0.68514 0.93550 0.94400 0.95725 0.97196 0.97880 0.98784 0.99040 0.99476 1.00567 1.02095 1.03579 1.04213 1.04874 1.05324 1.06128 1.06859 1.07031 1.08154 1.08397 1.08805 1.10855 1.11171 1.11609 1.12340 1.13994 1.14758 1.16691 1.20642 1.23405 1.24933 1.27277 1.28316 1.28852 1.29778 1.31197 1.31999 1.32430 1.34009 1.34464 1.36658 1.38209 1.38444 1.40765 1.41738 1.42376 1.44570 1.45527 1.48294 1.48805 1.49239 1.50309 1.52986 1.54923 1.56524 1.58019 1.60018 1.60177 1.61928 1.63252 1.64751 1.66252 1.69757 1.70818 1.72368 1.74055 1.76268 1.76778 1.79920 1.81732 1.82510 1.84207 1.85729 2.02319 2.04049 2.04779 2.05303 2.05936 2.18931 2.22116 2.23497 2.27472 2.30512 2.32622 2.33570 2.35072 2.36327 2.40067 2.40755 2.44232 2.45629 2.52861 2.55248 2.56540 2.57782 2.59841 2.67163 2.68470 2.69876 2.70496 2.72896 2.74111 2.76661 2.78042 2.80301 2.80725 2.83129 2.84532 2.87089 3.06754 3.07693 3.08123 3.08904 3.09629 3.10145 3.11094 3.11684 3.12532 3.12755 3.14665 3.14870 3.15566 3.16348 3.16969 3.17279 3.18295 3.20605 3.29340 3.30657 3.31307 3.31942 3.32873 3.34876 3.36317 3.36730 3.39658 3.67993 3.68701 3.70805 3.71390 3.72067 3.73128 3.73872 3.74788 3.76078 3.90555 3.91217 3.91975 3.92660 3.92931 3.94526 3.94717 3.95884 3.96326 5.00083 5.01792 5.01976 5.02166 5.02914 5.03410 5.03944 5.05834 5.07278 5.36656 5.39558 5.42657 5.43260 5.44721 5.46591 5.47756 5.48870 5.51458 5.65536 5.66102 5.66862 5.67381 5.67767 5.68925 5.72116 5.73347 5.77339 49.87699 49.91522 49.91697 49.92516 49.92825 49.93061 49.93697 49.94624 49.97474 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.757522 0.390465 0.383426 0.370646 0.397782 0.435493 -0.774835 0.350561 -0.758667 0.319855 0.406515 0.425088 -0.753596 0.345443 -0.725143 0.373394 -0.780003 0.343744 -0.774980 0.402264 0.357049 -0.731786 0.376793 0.358855 -0.732385 0.363561 0.387987 -0.00000 0.1992 2.1827 -1.8503 2.8684 -59.9034 -60.4109 -57.4307 -2.5314 4.5827 0.4144 -0.6551 -1.1626 1.8176 -2.5314 4.5827 0.4144 9.7977 44.9290 4.7568 -4.3112 60.5696 -35.3034 -2.6048 -59.6280 -3.5637 1.2723 -1126.8570 -823.6542 -590.5116 81.8692 98.8446 -66.3179 11.2878 -2.7403 -2.4707 -320.7031 -292.7978 -236.9728 -5.0462 -13.5046 -29.6263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305927 RMSD=1.575e-09 Dipole=0.203348,-0.3285282,-1.0603094 Quadrupole=0.3687416,-1.5163183,1.1475767,2.0226824,3.2068558,-0.6319808 PG=C01 [X(H18O9)] 0 0.393018817 -1.2359053794 -2.0036612802 0 0.1628629399 -0.2861237252 -2.0716243588 0 -0.203826251 -1.591929053 -1.3147849819 0 0.7974286986 -0.7881038402 2.1174892463 0 -0.3376058654 -2.1057482128 0.8377698166 0 -1.0708418117 1.6734555214 -1.6801702866 0 0.2685678844 0.9835944696 2.2114345467 0 0.4492454663 1.5599111109 2.9637499538 0 -2.61586149 1.8512310635 -0.908857117 0 -3.3125176402 1.4658570387 -1.4542272753 0 0.810478403 1.3246363883 1.4574659097 0 -2.5233047482 1.2427145482 -0.1345099372 0 -1.0930165224 -2.1525941001 0.2022321182 0 -1.4685814181 -3.0367830682 0.2942435833 0 1.0495836594 -1.6933772841 1.844016721 0 1.7079929852 -1.5478918953 1.1355661426 0 -0.1563520637 1.5115843278 -2.0187908942 0 -0.068704679 2.0400902265 -2.8215008658 0 2.5979203978 -1.0213503674 -0.3991702235 0 1.8817192237 -1.1624207918 -1.06535036 0 3.4070943448 -1.3743937323 -0.7880844351 0 -2.2217467484 0.2081532288 1.2262934479 0 -1.3960614518 0.5482862524 1.6294779778 0 -1.9584971388 -0.6575004402 0.8537792133 0 1.7439847837 1.6425931873 0.0168186679 0 2.1879681707 0.7808521691 -0.1073838509 0 1.08705471 1.6763659529 -0.7102186165 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.393,-1.2359,-2.0037;.1629,-.2861,-2.0716;-.2038,-1.5919,-1.3148;.7974,-.7881,2.1175;-.3376,-2.1057,.8378;-1.0708,1.6735,-1.6802;.2686,.9836,2.2114;.4492,1.5599,2.9638;-2.6159,1.8512,-.9089;-3.3125,1.4659,-1.4542;.8105,1.3246,1.4575;-2.5233,1.2427,-.1345;-1.093,-2.1526,.2022;-1.4686,-3.0368,.2942;1.0496,-1.6934,1.844;1.708,-1.5479,1.1356;-.1564,1.5116,-2.0188;-.0687,2.0401,-2.8215;2.5979,-1.0213,-.3992;1.8817,-1.1624,-1.0654;3.4071,-1.3744,-.7881;-2.2217,.2082,1.2263;-1.3961,.5483,1.6295;-1.9585,-.6575,.8538;1.744,1.6426,.0168;2.188,.7809,-.1074;1.0871,1.6764,-.7102; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 315 A 306 A 306 468 315 45 45 611.3781226324 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259629202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979630 0.000000 0.978533 1.553188 0.000000 4.165088 4.266536 3.664581 0.000000 3.060093 3.467863 2.217070 2.159206 0.000000 3.272906 2.348449 3.398229 4.896113 4.600004 0.000000 4.765365 4.468551 4.392118 1.851333 3.434886 4.173070 0.000000 5.700432 5.370741 5.354107 2.520032 4.309987 4.887694 0.964761 0.000000 4.447737 3.693457 4.223511 5.270238 4.888644 1.735976 4.336928 4.947407 0.000000 4.618701 3.940671 4.362736 5.893145 5.182636 2.262578 5.147215 5.803295 0.965024 0.000000 4.325511 3.932993 4.149764 2.213475 3.670103 3.675024 0.989164 1.566759 4.197212 5.049455 0.000000 4.259369 3.647637 3.848147 4.496998 4.115193 2.164313 3.655838 4.305332 0.989178 1.553803 3.695295 0.000000 2.813287 3.198651 1.845629 3.017255 0.988306 4.264104 3.965663 4.877217 4.425403 4.556669 4.158129 3.699627 0.000000 3.462525 3.978073 2.505231 3.676355 1.562483 5.122778 4.780873 5.651011 5.162982 5.170205 5.056598 4.428360 0.965042 0.000000 3.930011 4.254278 3.399905 0.978718 1.762634 5.315229 2.812678 3.492577 5.794657 6.315624 3.052048 5.029984 2.738078 3.247721 0.000000 3.417783 3.776977 3.108249 1.539668 2.141112 5.101703 3.104490 3.819050 5.867659 6.402752 3.026643 5.225367 3.013707 3.607665 0.978045 0.000000 2.801917 1.826594 3.182715 4.827740 4.612796 0.988513 4.284173 5.019442 2.719651 3.206588 3.613042 3.037313 4.385942 5.268749 5.162106 4.773484 0.000000 3.407961 2.455038 3.934465 5.756952 5.536294 1.562477 5.153676 5.828205 3.190906 3.566722 4.426556 3.725693 5.269799 6.119000 6.079178 5.629267 0.965062 0.000000 2.735327 3.044202 3.002282 3.103184 3.365004 4.728928 4.032486 4.752783 5.974531 6.498663 3.485068 5.605621 3.906970 4.591212 2.807286 1.850576 4.077370 4.727684 0.000000 1.761266 2.175994 2.143874 3.383233 3.071992 4.139784 4.236149 5.069193 5.416163 5.834309 3.701029 5.104447 3.381754 4.072621 3.072260 2.241161 3.494723 4.140567 0.988251 0.000000 3.252915 3.654702 3.655610 3.949234 4.147416 5.489728 4.940402 5.606717 6.833391 7.325569 4.366884 6.515063 4.673042 5.263762 3.547896 2.572446 4.747806 5.279646 0.964705 1.564793 0.000000 4.399422 4.099626 3.710711 3.301845 3.009166 3.452423 2.788096 3.461243 2.722848 3.155438 3.239501 1.735811 2.809958 3.459131 3.833928 4.305204 4.061448 4.937228 5.232877 4.895767 6.184337 0.000000 4.425364 4.101785 3.830226 2.614477 2.964967 3.510776 1.816358 2.491751 3.103018 3.744860 2.345448 2.205575 3.069792 3.826334 3.324494 3.777971 3.971736 4.878378 4.746690 4.575201 5.710658 0.979798 0.000000 3.745550 3.632640 2.941887 3.034658 2.173699 3.555585 3.081597 3.894370 3.135721 3.415979 3.458400 2.215071 1.846314 2.492806 3.331991 3.783563 4.025458 4.935179 4.739537 4.322646 5.656786 0.978480 1.540118 0.000000 3.767387 3.252920 4.003657 3.349190 4.365437 3.286940 2.725339 3.219874 4.461913 5.269101 1.745851 4.288655 4.741983 5.682791 3.866464 3.381137 2.787858 3.391151 2.828223 3.009678 3.537798 4.387194 3.695682 4.438390 0.000000 3.299246 3.016244 3.578909 3.057006 3.950228 3.726961 3.016972 3.614132 4.986467 5.704258 2.154515 4.733935 4.412010 5.301509 3.350477 2.682974 3.111798 3.747624 1.871132 2.188104 2.568016 4.642442 3.989492 4.492868 0.977315 0.000000 3.261289 2.561039 3.565617 3.762104 4.327853 2.365868 3.112220 3.730738 3.712361 4.467001 2.213383 3.681601 4.499579 5.454722 4.228557 3.766739 1.812615 2.434253 3.107594 2.969229 3.833508 4.105350 3.593412 4.143478 0.980449 1.541871 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4977,1.4334,-1.8525;-.227,1.6828,-1.2424;.3918,.4704,-1.9905;1.6012,-1.5974,.7827;1.1069,-1.5174,-1.3176;-2.1929,1.3993,.0106;.2253,-1.3602,1.9985;.2385,-1.7039,2.8998;-3.3272,.0856,-.026;-3.8045,.0741,-.8647;.2795,-.3752,2.0707;-2.724,-.6977,-.0577;.3733,-1.3749,-1.9644;.5861,-1.9132,-2.7366;2.2336,-1.543,.0377;2.4998,-.6019,.0263;-1.4608,2.0624,.0499;-1.8836,2.9296,.0723;2.5333,1.2473,-.035;1.8753,1.4034,-.7556;3.2747,1.8398,-.208;-1.5727,-1.9967,-.0351;-1.0033,-1.8216,.7428;-.9782,-1.8433,-.797;.4864,1.3513,1.9139;1.2845,1.3895,1.3512;-.2363,1.6415,1.3183; 0.7978539 0.6504465 0.5854954 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= 306 RedAO= T EigKep= 2.57D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330592675102 -688.330592675 1 6.859658412943e+02 -2.850270063799e+03 8.646115484982e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.8286 158.37 0.0151 0.000 44 46 0.19941 45 46 0.65617 -688.042895866 2 Singlet-A 7.8575 157.79 0.0240 0.000 44 46 0.66000 45 46 -0.19693 3 Singlet-A 7.9263 156.42 0.0622 0.000 42 46 -0.21173 43 46 0.64890 4 Singlet-A 7.9439 156.08 0.0166 0.000 42 46 0.65161 43 46 0.20278 5 Singlet-A 8.0159 154.67 0.0265 0.000 41 46 0.66458 41 47 -0.14154 6 Singlet-A 8.1187 152.71 0.0039 0.000 38 46 -0.25395 40 46 0.61291 7 Singlet-A 8.1426 152.27 0.1212 0.000 37 46 0.11428 38 46 0.14309 39 46 0.62633 39 49 -0.10526 40 46 0.15713 8 Singlet-A 8.1635 151.88 0.1355 0.000 38 46 0.60743 39 46 -0.19052 40 46 0.20877 9 Singlet-A 8.2223 150.79 0.1907 0.000 37 46 0.65960 39 46 -0.12385 10 Singlet-A 8.8845 139.55 0.0174 0.000 41 46 -0.14344 41 47 -0.25833 45 47 0.58875 45 50 -0.11001 11 Singlet-A 8.9520 138.50 0.0112 0.000 36 46 0.11812 43 47 0.12861 44 47 0.65323 12 Singlet-A 9.0127 137.57 0.0141 0.000 40 46 0.10753 40 47 -0.25195 40 48 0.17896 40 50 -0.10763 42 47 0.52512 43 48 -0.10043 13 Singlet-A 9.0270 137.35 0.0369 0.000 36 46 0.11812 42 47 -0.20191 43 47 0.58893 44 47 -0.17395 14 Singlet-A 9.0460 137.06 0.0330 0.000 41 46 0.11048 41 47 0.55513 45 47 0.30795 15 Singlet-A 9.0572 136.89 0.0039 0.000 37 46 -0.10081 38 47 -0.20123 38 49 -0.10663 40 48 0.10538 41 49 0.11516 42 48 -0.11067 44 48 0.26430 45 48 0.44771 45 49 0.18758 16 Singlet-A 9.0847 136.48 0.0113 0.000 37 47 0.11530 38 49 -0.10789 39 46 0.13949 39 47 -0.13216 39 48 -0.13265 39 49 0.23319 41 47 0.10173 41 49 0.12312 42 47 0.11330 43 48 0.11283 44 49 -0.10128 45 48 -0.19065 45 49 0.42671 17 Singlet-A 9.1063 136.15 0.0162 0.000 40 47 0.31944 40 48 -0.14226 42 47 0.28672 43 47 0.18430 43 48 0.17329 43 49 0.10423 44 48 0.30037 45 49 -0.11653 18 Singlet-A 9.1158 136.01 0.0406 0.000 36 46 0.27487 37 47 -0.19285 39 49 0.12895 40 47 -0.11052 42 48 -0.21381 43 47 -0.20375 43 48 0.11928 43 49 -0.20193 44 48 0.28741 45 48 -0.20136 19 Singlet-A 9.1312 135.78 0.0101 0.000 36 46 -0.25474 37 47 0.14327 40 47 -0.18441 42 47 -0.15544 42 49 -0.10567 43 48 -0.16419 43 49 0.15809 44 48 0.42700 45 48 -0.19079 20 Singlet-A 9.1588 135.37 0.0091 0.000 36 46 0.23775 37 47 0.33203 37 48 0.15648 38 47 0.12309 38 49 -0.11051 39 47 0.12648 39 49 -0.14183 40 48 -0.11194 41 48 0.14247 42 48 -0.15680 44 48 0.10460 44 49 0.27912 PT3187S Sat Oct 1 10:17:28 2022 -19.12843 -19.12807 -19.12750 -19.12732 -19.12219 -19.11565 -19.11492 -19.11399 -19.11387 -1.02802 -1.02023 -1.01726 -1.01705 -1.00855 -1.00177 -0.99907 -0.99440 -0.99041 -0.54221 -0.53935 -0.53886 -0.53827 -0.52854 -0.52494 -0.52339 -0.52230 -0.51948 -0.44480 -0.43067 -0.41508 -0.41287 -0.40317 -0.38941 -0.38564 -0.38393 -0.36404 -0.32947 -0.32770 -0.32693 -0.32637 -0.32228 -0.31901 -0.31787 -0.31591 -0.31482 0.00497 0.04102 0.04806 0.05045 0.07334 0.09108 0.09507 0.10010 0.10538 0.11697 0.12240 0.13442 0.13911 0.14077 0.14964 0.15365 0.15672 0.17136 0.17474 0.18694 0.18892 0.19931 0.20308 0.20871 0.21576 0.21898 0.22491 0.23356 0.23793 0.24684 0.24902 0.25541 0.25649 0.26189 0.26777 0.27247 0.28057 0.28243 0.28602 0.29152 0.29358 0.29529 0.30539 0.31695 0.32088 0.34183 0.35691 0.41730 0.44988 0.45906 0.46769 0.47150 0.49223 0.49443 0.50978 0.53038 0.53786 0.55398 0.55633 0.56488 0.57788 0.58329 0.58792 0.59693 0.60112 0.62417 0.63179 0.64043 0.64976 0.66769 0.67338 0.68514 0.93550 0.94400 0.95725 0.97196 0.97880 0.98784 0.99040 0.99476 1.00567 1.02095 1.03579 1.04213 1.04874 1.05324 1.06128 1.06859 1.07031 1.08154 1.08397 1.08805 1.10855 1.11171 1.11609 1.12340 1.13994 1.14758 1.16691 1.20642 1.23405 1.24933 1.27277 1.28316 1.28852 1.29778 1.31197 1.31999 1.32430 1.34009 1.34464 1.36658 1.38209 1.38444 1.40765 1.41738 1.42376 1.44570 1.45527 1.48294 1.48805 1.49239 1.50309 1.52986 1.54923 1.56524 1.58019 1.60018 1.60177 1.61928 1.63252 1.64751 1.66252 1.69757 1.70818 1.72368 1.74055 1.76268 1.76778 1.79920 1.81732 1.82510 1.84207 1.85729 2.02319 2.04049 2.04779 2.05303 2.05936 2.18931 2.22116 2.23497 2.27472 2.30512 2.32622 2.33570 2.35072 2.36327 2.40067 2.40755 2.44232 2.45629 2.52861 2.55248 2.56540 2.57782 2.59841 2.67163 2.68470 2.69876 2.70496 2.72896 2.74111 2.76661 2.78042 2.80301 2.80725 2.83129 2.84532 2.87089 3.06754 3.07693 3.08123 3.08904 3.09629 3.10145 3.11094 3.11684 3.12532 3.12755 3.14665 3.14870 3.15566 3.16348 3.16969 3.17279 3.18295 3.20605 3.29340 3.30657 3.31307 3.31942 3.32873 3.34876 3.36317 3.36730 3.39658 3.67993 3.68701 3.70805 3.71390 3.72067 3.73128 3.73872 3.74788 3.76078 3.90555 3.91217 3.91975 3.92660 3.92931 3.94526 3.94717 3.95884 3.96326 5.00083 5.01792 5.01976 5.02166 5.02914 5.03410 5.03944 5.05834 5.07278 5.36656 5.39558 5.42657 5.43260 5.44721 5.46591 5.47756 5.48870 5.51458 5.65536 5.66102 5.66862 5.67381 5.67767 5.68925 5.72116 5.73347 5.77339 49.87699 49.91522 49.91697 49.92516 49.92825 49.93061 49.93697 49.94624 49.97474 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.757522 0.390465 0.383426 0.370646 0.397782 0.435493 -0.774835 0.350561 -0.758667 0.319855 0.406515 0.425088 -0.753596 0.345443 -0.725143 0.373394 -0.780003 0.343744 -0.774980 0.402264 0.357049 -0.731786 0.376793 0.358855 -0.732385 0.363561 0.387987 -0.00000 0.1992 2.1827 -1.8503 2.8684 -59.9034 -60.4109 -57.4307 -2.5314 4.5827 0.4144 -0.6551 -1.1626 1.8176 -2.5314 4.5827 0.4144 9.7977 44.9290 4.7568 -4.3112 60.5696 -35.3034 -2.6048 -59.6280 -3.5637 1.2723 -1126.8570 -823.6542 -590.5116 81.8692 98.8446 -66.3179 11.2878 -2.7403 -2.4707 -320.7031 -292.7978 -236.9728 -5.0462 -13.5046 -29.6263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305927 RMSD=1.575e-09 PG=C01 [X(H18O9)] 0 0.393018817 -1.2359053794 -2.0036612802 0 0.1628629399 -0.2861237252 -2.0716243588 0 -0.203826251 -1.591929053 -1.3147849819 0 0.7974286986 -0.7881038402 2.1174892463 0 -0.3376058654 -2.1057482128 0.8377698166 0 -1.0708418117 1.6734555214 -1.6801702866 0 0.2685678844 0.9835944696 2.2114345467 0 0.4492454663 1.5599111109 2.9637499538 0 -2.61586149 1.8512310635 -0.908857117 0 -3.3125176402 1.4658570387 -1.4542272753 0 0.810478403 1.3246363883 1.4574659097 0 -2.5233047482 1.2427145482 -0.1345099372 0 -1.0930165224 -2.1525941001 0.2022321182 0 -1.4685814181 -3.0367830682 0.2942435833 0 1.0495836594 -1.6933772841 1.844016721 0 1.7079929852 -1.5478918953 1.1355661426 0 -0.1563520637 1.5115843278 -2.0187908942 0 -0.068704679 2.0400902265 -2.8215008658 0 2.5979203978 -1.0213503674 -0.3991702235 0 1.8817192237 -1.1624207918 -1.06535036 0 3.4070943448 -1.3743937323 -0.7880844351 0 -2.2217467484 0.2081532288 1.2262934479 0 -1.3960614518 0.5482862524 1.6294779778 0 -1.9584971388 -0.6575004402 0.8537792133 0 1.7439847837 1.6425931873 0.0168186679 0 2.1879681707 0.7808521691 -0.1073838509 0 1.08705471 1.6763659529 -0.7102186165 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.393,-1.2359,-2.0037;.1629,-.2861,-2.0716;-.2038,-1.5919,-1.3148;.7974,-.7881,2.1175;-.3376,-2.1057,.8378;-1.0708,1.6735,-1.6802;.2686,.9836,2.2114;.4492,1.5599,2.9638;-2.6159,1.8512,-.9089;-3.3125,1.4659,-1.4542;.8105,1.3246,1.4575;-2.5233,1.2427,-.1345;-1.093,-2.1526,.2022;-1.4686,-3.0368,.2942;1.0496,-1.6934,1.844;1.708,-1.5479,1.1356;-.1564,1.5116,-2.0188;-.0687,2.0401,-2.8215;2.5979,-1.0213,-.3992;1.8817,-1.1624,-1.0654;3.4071,-1.3744,-.7881;-2.2217,.2082,1.2263;-1.3961,.5483,1.6295;-1.9585,-.6575,.8538;1.744,1.6426,.0168;2.188,.7809,-.1074;1.0871,1.6764,-.7102; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 567 A 513 A 513 720 567 45 45 611.3781226324 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259629202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979630 0.000000 0.978533 1.553188 0.000000 4.165088 4.266536 3.664581 0.000000 3.060093 3.467863 2.217070 2.159206 0.000000 3.272906 2.348449 3.398229 4.896113 4.600004 0.000000 4.765365 4.468551 4.392118 1.851333 3.434886 4.173070 0.000000 5.700432 5.370741 5.354107 2.520032 4.309987 4.887694 0.964761 0.000000 4.447737 3.693457 4.223511 5.270238 4.888644 1.735976 4.336928 4.947407 0.000000 4.618701 3.940671 4.362736 5.893145 5.182636 2.262578 5.147215 5.803295 0.965024 0.000000 4.325511 3.932993 4.149764 2.213475 3.670103 3.675024 0.989164 1.566759 4.197212 5.049455 0.000000 4.259369 3.647637 3.848147 4.496998 4.115193 2.164313 3.655838 4.305332 0.989178 1.553803 3.695295 0.000000 2.813287 3.198651 1.845629 3.017255 0.988306 4.264104 3.965663 4.877217 4.425403 4.556669 4.158129 3.699627 0.000000 3.462525 3.978073 2.505231 3.676355 1.562483 5.122778 4.780873 5.651011 5.162982 5.170205 5.056598 4.428360 0.965042 0.000000 3.930011 4.254278 3.399905 0.978718 1.762634 5.315229 2.812678 3.492577 5.794657 6.315624 3.052048 5.029984 2.738078 3.247721 0.000000 3.417783 3.776977 3.108249 1.539668 2.141112 5.101703 3.104490 3.819050 5.867659 6.402752 3.026643 5.225367 3.013707 3.607665 0.978045 0.000000 2.801917 1.826594 3.182715 4.827740 4.612796 0.988513 4.284173 5.019442 2.719651 3.206588 3.613042 3.037313 4.385942 5.268749 5.162106 4.773484 0.000000 3.407961 2.455038 3.934465 5.756952 5.536294 1.562477 5.153676 5.828205 3.190906 3.566722 4.426556 3.725693 5.269799 6.119000 6.079178 5.629267 0.965062 0.000000 2.735327 3.044202 3.002282 3.103184 3.365004 4.728928 4.032486 4.752783 5.974531 6.498663 3.485068 5.605621 3.906970 4.591212 2.807286 1.850576 4.077370 4.727684 0.000000 1.761266 2.175994 2.143874 3.383233 3.071992 4.139784 4.236149 5.069193 5.416163 5.834309 3.701029 5.104447 3.381754 4.072621 3.072260 2.241161 3.494723 4.140567 0.988251 0.000000 3.252915 3.654702 3.655610 3.949234 4.147416 5.489728 4.940402 5.606717 6.833391 7.325569 4.366884 6.515063 4.673042 5.263762 3.547896 2.572446 4.747806 5.279646 0.964705 1.564793 0.000000 4.399422 4.099626 3.710711 3.301845 3.009166 3.452423 2.788096 3.461243 2.722848 3.155438 3.239501 1.735811 2.809958 3.459131 3.833928 4.305204 4.061448 4.937228 5.232877 4.895767 6.184337 0.000000 4.425364 4.101785 3.830226 2.614477 2.964967 3.510776 1.816358 2.491751 3.103018 3.744860 2.345448 2.205575 3.069792 3.826334 3.324494 3.777971 3.971736 4.878378 4.746690 4.575201 5.710658 0.979798 0.000000 3.745550 3.632640 2.941887 3.034658 2.173699 3.555585 3.081597 3.894370 3.135721 3.415979 3.458400 2.215071 1.846314 2.492806 3.331991 3.783563 4.025458 4.935179 4.739537 4.322646 5.656786 0.978480 1.540118 0.000000 3.767387 3.252920 4.003657 3.349190 4.365437 3.286940 2.725339 3.219874 4.461913 5.269101 1.745851 4.288655 4.741983 5.682791 3.866464 3.381137 2.787858 3.391151 2.828223 3.009678 3.537798 4.387194 3.695682 4.438390 0.000000 3.299246 3.016244 3.578909 3.057006 3.950228 3.726961 3.016972 3.614132 4.986467 5.704258 2.154515 4.733935 4.412010 5.301509 3.350477 2.682974 3.111798 3.747624 1.871132 2.188104 2.568016 4.642442 3.989492 4.492868 0.977315 0.000000 3.261289 2.561039 3.565617 3.762104 4.327853 2.365868 3.112220 3.730738 3.712361 4.467001 2.213383 3.681601 4.499579 5.454722 4.228557 3.766739 1.812615 2.434253 3.107594 2.969229 3.833508 4.105350 3.593412 4.143478 0.980449 1.541871 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4977,1.4334,-1.8525;-.227,1.6828,-1.2424;.3918,.4704,-1.9905;1.6012,-1.5974,.7827;1.1069,-1.5174,-1.3176;-2.1929,1.3993,.0106;.2253,-1.3602,1.9985;.2385,-1.7039,2.8998;-3.3272,.0856,-.026;-3.8045,.0741,-.8647;.2795,-.3752,2.0707;-2.724,-.6977,-.0577;.3733,-1.3749,-1.9644;.5861,-1.9132,-2.7366;2.2336,-1.543,.0377;2.4998,-.6019,.0263;-1.4608,2.0624,.0499;-1.8836,2.9296,.0723;2.5333,1.2473,-.035;1.8753,1.4034,-.7556;3.2747,1.8398,-.208;-1.5727,-1.9967,-.0351;-1.0033,-1.8216,.7428;-.9782,-1.8433,-.797;.4864,1.3513,1.9139;1.2845,1.3895,1.3512;-.2363,1.6415,1.3183; 0.7978539 0.6504465 0.5854954 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= 513 RedAO= T EigKep= 1.53D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337706399464 -688.354480725416 -0.016774325952 -688.354551202427 -0.000070477012 -688.354563484294 -0.000012281867 -688.354570166744 -0.000006682450 -688.354570222705 -0.000000055961 -688.354570234533 -0.000000011829 -688.354570234905 -0.000000000372 -688.354570235 8 6.859057901754e+02 -2.850457403824e+03 8.648349620821e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT927.800S Sat Oct 1 10:19:25 2022 -19.12804 -19.12777 -19.12719 -19.12696 -19.12199 -19.11560 -19.11489 -19.11394 -19.11384 -1.02708 -1.01934 -1.01631 -1.01612 -1.00757 -1.00074 -0.99807 -0.99340 -0.98939 -0.54111 -0.53824 -0.53784 -0.53721 -0.52745 -0.52392 -0.52246 -0.52131 -0.51845 -0.44489 -0.43072 -0.41512 -0.41298 -0.40332 -0.38956 -0.38584 -0.38404 -0.36430 -0.32972 -0.32794 -0.32716 -0.32660 -0.32245 -0.31925 -0.31812 -0.31617 -0.31510 0.00392 0.03939 0.04626 0.04844 0.07142 0.08971 0.09340 0.09886 0.10471 0.11587 0.12137 0.13323 0.13748 0.13884 0.14784 0.15214 0.15503 0.17000 0.17291 0.18467 0.18673 0.19629 0.20003 0.20492 0.21278 0.21599 0.22040 0.22954 0.23454 0.24295 0.24592 0.24916 0.25360 0.25940 0.26437 0.26993 0.27717 0.27747 0.28289 0.28808 0.28854 0.29064 0.30198 0.31001 0.31545 0.32761 0.34662 0.39157 0.41400 0.43911 0.45001 0.45801 0.46453 0.47591 0.48426 0.49726 0.50411 0.51172 0.51555 0.52088 0.52739 0.53582 0.54839 0.55450 0.55867 0.56171 0.56940 0.57388 0.58510 0.58749 0.60395 0.61815 0.63326 0.64229 0.65486 0.66149 0.67018 0.68192 0.68384 0.69468 0.70176 0.72407 0.72832 0.74457 0.75182 0.77615 0.79211 0.81015 0.82915 0.83191 0.83888 0.84419 0.85211 0.86049 0.86436 0.86514 0.87106 0.88389 0.89021 0.89405 0.89844 0.90232 0.90904 0.91638 0.92821 0.93688 0.94961 0.95116 0.96285 0.96638 0.97625 0.98181 0.98807 0.99019 1.00887 1.01428 1.02184 1.03175 1.03537 1.03937 1.04620 1.05832 1.06353 1.07575 1.08418 1.09032 1.09214 1.10159 1.10835 1.11611 1.11996 1.12665 1.14263 1.16278 1.16970 1.17522 1.18165 1.19087 1.20429 1.20531 1.22438 1.23300 1.24092 1.24812 1.25695 1.27232 1.28836 1.29351 1.30131 1.33813 1.34132 1.34866 1.36130 1.37068 1.38869 1.39803 1.40665 1.41633 1.42939 1.44108 1.45587 1.46584 1.47752 1.49088 1.50662 1.51357 1.51999 1.53072 1.53958 1.54655 1.56820 1.57660 1.58021 1.59051 1.59243 1.60751 1.62427 1.67310 1.70942 1.71491 1.72836 1.74447 1.76031 1.76849 1.80563 1.81506 1.86413 1.88972 1.91614 1.96474 1.98541 2.04834 2.06943 2.08723 2.11846 2.14177 2.15794 2.19332 2.20714 2.22617 2.22783 2.24875 2.28028 2.30154 2.32350 2.35213 2.37548 2.69211 2.71770 2.72396 2.73734 2.73865 2.75169 2.76465 2.77812 2.80482 2.81796 2.82874 2.86584 2.88285 2.89882 2.94351 2.97504 2.99357 3.03428 3.08652 3.10659 3.11769 3.16409 3.17520 3.18732 3.19501 3.20794 3.21666 3.23088 3.24341 3.26744 3.28460 3.30426 3.31971 3.32948 3.33712 3.34996 3.36690 3.37920 3.39066 3.40870 3.41459 3.42435 3.43681 3.44950 3.45158 3.46183 3.46870 3.47504 3.48267 3.49483 3.49841 3.50308 3.51275 3.52515 3.52760 3.54023 3.54890 3.55873 3.58003 3.58795 3.60904 3.62521 3.63320 3.81295 3.82333 3.83102 3.83854 3.86381 3.92763 3.94369 3.97709 3.99623 4.01408 4.03467 4.04426 4.06077 4.08961 4.10651 4.14046 4.14495 4.15127 4.16836 4.17339 4.19277 4.19696 4.20730 4.22179 4.23340 4.25441 4.28826 4.32585 4.34455 4.35099 4.36124 4.36600 4.37744 4.38360 4.41221 4.42329 4.64095 4.64208 4.64859 4.64905 4.65810 4.72779 4.73898 4.77065 4.78470 4.83395 4.85114 4.85431 4.86709 4.88428 4.88693 4.90069 4.91649 4.92258 5.03973 5.04864 5.05148 5.05392 5.06022 5.13249 5.15537 5.16171 5.17024 5.19130 5.20116 5.20765 5.22379 5.23343 5.24521 5.26797 5.27209 5.27969 5.28486 5.29001 5.29431 5.29818 5.31634 5.34702 5.34928 5.36423 5.37537 5.37890 5.38088 5.39433 5.39738 5.41113 5.41900 5.42769 5.43207 5.44796 5.45495 5.46258 5.47190 5.47425 5.48666 5.52388 5.54283 5.56155 5.56500 5.56816 5.57994 5.58114 5.58590 5.59251 5.59322 5.59627 5.60565 5.61512 5.63422 5.66818 5.67472 5.69543 5.71628 5.73506 5.74725 5.75500 5.76746 5.79649 5.81776 5.82965 5.86413 5.90529 5.91559 5.91945 5.94417 5.95576 6.92944 6.94573 6.95834 6.96514 6.98078 7.00040 7.00644 7.01527 7.02228 7.02542 7.03322 7.05883 7.06490 7.07117 7.11255 7.11940 7.12986 7.19345 14.36028 14.36522 14.38016 14.38163 14.38296 14.38779 14.39094 14.39714 14.40151 14.40421 14.40762 14.41008 14.41705 14.42386 14.43234 14.44036 14.44962 14.45605 14.45792 14.46753 14.46951 14.48001 14.49625 14.50498 14.51717 14.52423 14.52818 14.66460 14.67154 14.67304 14.67595 14.67974 14.69215 14.69900 14.70549 14.71853 15.05420 15.05843 15.05973 15.06329 15.06693 15.08006 15.08397 15.08464 15.08950 50.01700 50.02194 50.02880 50.03728 50.03947 50.07414 50.07961 50.08589 50.10717 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.849707 0.430176 0.417014 0.399872 0.467710 0.486542 -0.770515 0.312876 -0.830579 0.297787 0.468341 0.515503 -0.765732 0.305922 -0.805090 0.388347 -0.767257 0.298775 -0.753572 0.453772 0.318638 -0.841394 0.419942 0.408739 -0.826882 0.386312 0.434460 -0.00000 0.1762 2.0974 -1.7520 2.7385 -59.1420 -59.6638 -56.7669 -2.4803 4.3176 0.4094 -0.6178 -1.1396 1.7573 -2.4803 4.3176 0.4094 9.5380 43.5077 4.7607 -4.2196 59.0524 -33.9857 -2.4741 -58.1117 -3.5281 1.1593 -1114.8417 -817.3716 -583.6960 79.1769 94.9644 -65.5938 9.7960 -2.9961 -2.0102 -316.6324 -292.1295 -233.7027 -4.2574 -13.7533 -28.1158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3545702 RMSD=7.508e-09 Dipole=0.1944142,-0.3045023,-1.0150379 Quadrupole=0.2952043,-1.38031,1.0851057,1.9179588,3.0773835,-0.6176504 PG=C01 [X(H18O9)] 0 0.393018817 -1.2359053794 -2.0036612802 0 0.1628629399 -0.2861237252 -2.0716243588 0 -0.203826251 -1.591929053 -1.3147849819 0 0.7974286986 -0.7881038402 2.1174892463 0 -0.3376058654 -2.1057482128 0.8377698166 0 -1.0708418117 1.6734555214 -1.6801702866 0 0.2685678844 0.9835944696 2.2114345467 0 0.4492454663 1.5599111109 2.9637499538 0 -2.61586149 1.8512310635 -0.908857117 0 -3.3125176402 1.4658570387 -1.4542272753 0 0.810478403 1.3246363883 1.4574659097 0 -2.5233047482 1.2427145482 -0.1345099372 0 -1.0930165224 -2.1525941001 0.2022321182 0 -1.4685814181 -3.0367830682 0.2942435833 0 1.0495836594 -1.6933772841 1.844016721 0 1.7079929852 -1.5478918953 1.1355661426 0 -0.1563520637 1.5115843278 -2.0187908942 0 -0.068704679 2.0400902265 -2.8215008658 0 2.5979203978 -1.0213503674 -0.3991702235 0 1.8817192237 -1.1624207918 -1.06535036 0 3.4070943448 -1.3743937323 -0.7880844351 0 -2.2217467484 0.2081532288 1.2262934479 0 -1.3960614518 0.5482862524 1.6294779778 0 -1.9584971388 -0.6575004402 0.8537792133 0 1.7439847837 1.6425931873 0.0168186679 0 2.1879681707 0.7808521691 -0.1073838509 0 1.08705471 1.6763659529 -0.7102186165