Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF78 water EM64L-G16RevC.01 30-Sep-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:2.7079,.481,.4298;2.1883,1.0938,-.1435;3.563,.9,.5656;-3.5204,.5308,1.2145;-2.6898,-1.5686,-1.3786;2.362,-1.141,-.4326;1.0528,1.9737,-1.1071;.7284,1.2127,-1.6367;-.7992,2.0238,1.0444;-.7951,2.8047,1.607;.3754,2.0955,-.4177;-.3177,1.3225,1.5525;-2.0226,-1.0366,-.9323;-2.5148,-.3125,-.4693;-3.1975,.9524,.4119;-2.3681,1.405,.6865;1.9524,-1.9082,-.8702;1.2169,-2.1429,-.2773;.2403,-.2989,-2.4369;-.6018,-.4997,-1.9889;.8788,-.8938,-1.9967;-.301,-2.1544,.8335;-.6485,-2.9627,1.2221;-.9941,-1.8247,.2195;.5995,.0813,2.2584;1.4275,.2315,1.7664;.2366,-.7313,1.8567; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211460/Gau-33830.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211460/" 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 CONF78 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 1 2 4 5 6 7 7 8 9 9 9 9 12 13 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 17 8 11 19 10 11 12 16 25 14 20 24 15 16 18 21 22 20 21 23 24 27 26 27 0.987 0.9619 1.8693 1.8676 1.7299 0.9623 0.963 0.9736 0.9823 0.9741 1.7786 0.9625 1.8768 0.9908 1.7241 1.6971 0.9903 1.8502 1.7337 1.686 0.984 0.9735 1.8576 1.8809 0.9747 0.9774 0.9618 0.9829 1.8334 0.9748 0.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 2 2 8 10 10 10 11 11 12 5 5 5 14 14 20 4 4 14 6 6 18 8 8 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 8 11 11 11 12 16 12 16 16 14 20 24 20 24 24 14 16 16 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.2311 99.9814 97.9207 127.4165 124.5139 95.0149 97.0676 97.2285 104.407 114.941 105.8084 114.6048 97.0328 114.9332 107.1357 106.0416 115.3148 117.8863 115.8759 108.4593 93.1975 104.0729 104.5691 98.6101 103.5385 94.9006 93.6847 101.8502 97.7853 103.4154 122.3614 101.432 95.0643 106.2268 122.191 107.1609 97.8421 103.69 103.671 164.6003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 1 7 7 9 13 9 17 13 17 13 22 1 1 7 7 9 13 9 17 13 17 13 22 2 6 8 11 12 14 16 18 20 21 24 27 2 6 8 11 12 14 16 18 20 21 24 27 7 17 19 9 25 15 15 22 19 19 22 25 7 17 19 9 25 15 15 22 19 19 22 25 12 4 4 5 2 1 18 7 9 2 2 4 12 4 4 5 2 1 18 7 9 2 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.4113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.0231 179.2349 176.1686 174.0701 173.9797 172.2125 166.1399 178.3889 173.8726 170.3642 181.8712 187.6344 176.945 187.4054 169.4149 182.7668 181.7259 182.2625 179.9157 170.0137 188.8178 180.646 189.988 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 6 6 26 26 2 2 3 3 26 26 2 3 6 2 2 2 8 8 8 2 2 11 11 10 10 11 11 12 12 10 10 11 11 16 16 5 5 20 20 24 24 5 5 14 14 24 24 5 5 5 14 14 14 20 20 20 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 7 7 7 7 7 7 17 17 17 17 17 17 26 26 26 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 26 26 8 11 8 11 8 11 18 21 18 21 18 21 25 25 25 10 12 16 10 12 16 20 21 20 21 4 14 4 14 4 14 26 27 26 27 26 27 4 16 4 16 4 16 8 21 8 21 8 21 18 23 27 18 23 27 18 23 27 8 20 8 20 23 24 27 23 24 27 12 26 12 26 12 26 1 1 137.2701 -117.7663 2.4735 107.4371 -92.9424 12.0212 -95.301 -1.7907 145.5736 -120.9161 2.9052 96.4155 43.3861 159.3725 -57.443 94.9919 -14.6785 -125.4811 -167.5991 82.7305 -28.072 101.6568 -3.2408 3.5916 -101.306 -72.3481 -178.0637 150.2773 44.5616 45.4133 -60.3024 -98.1372 156.3581 19.5151 -85.9896 136.9863 31.4815 79.2807 -173.929 -149.4191 -42.6288 -48.6707 58.1196 152.8087 -107.6655 25.1554 124.6812 -85.6223 13.9035 105.2739 -24.1857 -157.7582 -132.2367 98.3037 -35.2688 -14.7972 -144.2568 82.1707 -5.7161 -108.351 97.9018 -4.7332 -134.3304 107.3802 -0.343 131.0859 12.7966 -94.9266 100.522 0.7866 -126.2985 133.9661 -2.0013 -101.7366 -53.5152 52.7074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 614.1369852486 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= 2.61D-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) 0.00033 0.00149 0.00306 0.00401 0.00406 0.00436 0.00551 0.00618 0.00929 0.01112 0.01255 0.01374 0.01769 0.02132 0.02357 0.02666 0.02917 0.03036 0.03470 0.03611 0.03766 0.03937 0.03980 0.04063 0.04238 0.04430 0.04444 0.04594 0.04753 0.04789 0.04957 0.05098 0.05184 0.05317 0.05420 0.05563 0.05669 0.05803 0.05905 0.05989 0.06146 0.06228 0.06305 0.06484 0.06640 0.06759 0.06880 0.07012 0.07141 0.07335 0.07707 0.07910 0.08173 0.08896 0.09451 0.10624 0.12224 0.39285 0.39787 0.41348 0.46997 0.47569 0.47599 0.48544 0.49021 0.49323 0.49958 0.50846 0.51952 0.53535 0.54849 0.54953 0.55021 0.55073 0.61003 -4.28408767e-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 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.86616 1.82299 3.49546 3.49183 3.35046 1.82375 1.82368 1.84654 1.85855 1.84823 3.41996 1.82411 3.51059 1.87127 3.31767 3.28834 1.86780 3.47058 3.33826 3.28215 1.86143 1.84765 3.51758 3.48857 1.84920 1.85227 1.82313 1.86004 3.43405 1.84823 1.85156 1.86568 1.78944 1.72041 2.25681 2.23027 1.50281 1.69734 1.71589 1.82343 2.04720 1.85267 2.01732 1.67742 1.91769 1.91565 1.85603 2.07043 2.07721 1.96695 1.91607 1.56728 1.91886 1.83734 1.77194 1.82227 1.66622 1.60020 1.82329 1.70070 1.81292 2.18726 1.84941 1.50857 1.85894 2.10995 1.91843 1.72608 1.83185 1.82189 2.92116 2.97117 2.94128 3.16447 3.06720 3.01789 3.01824 3.03415 2.94071 3.08638 3.04594 2.94742 3.14832 3.32594 3.06482 3.26536 2.96824 3.22263 3.13541 3.23258 3.07305 3.01569 3.28366 3.15110 3.26297 2.42791 -2.02318 -0.01070 1.82139 -1.51611 0.31598 -1.62116 -0.02437 2.50365 -2.18275 0.08546 1.68225 0.50501 2.58647 -1.27695 1.59364 -0.33013 -2.28814 -2.98016 1.37926 -0.57875 1.86253 0.01630 0.12936 -1.71687 -1.02013 -3.01121 2.89999 0.90891 1.10034 -0.89075 -1.72862 2.69398 0.36202 -1.49856 2.31037 0.44979 1.21620 3.14132 -2.75348 -0.82836 -1.07756 0.84756 2.61279 -1.92525 0.39012 2.13526 -1.53545 0.20969 1.93275 -0.45134 -2.79400 -2.16559 1.73350 -0.60916 -0.19671 -2.58081 1.35972 -0.11079 -1.95050 1.71124 -0.12847 -2.25797 1.85777 -0.05021 2.37577 0.20833 -1.69966 1.85514 0.07654 -2.17336 2.33122 0.02209 -1.75651 -0.73914 1.14669 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00010 0.00007 0.00046 -0.00007 0.00040 0.00007 0.00005 0.00006 0.00007 0.00008 0.00074 0.00006 0.00003 0.00006 0.00112 0.00021 0.00004 -0.00020 0.00073 0.00090 0.00001 0.00007 0.00001 0.00038 0.00011 0.00010 0.00008 0.00005 0.00054 0.00009 0.00003 0.00002 0.00022 0.00050 -0.00001 -0.00021 -0.00034 -0.00006 -0.00024 0.00001 0.00042 0.00007 0.00027 0.00010 -0.00066 -0.00024 0.00002 -0.00035 0.00072 -0.00057 -0.00020 0.00038 -0.00054 0.00012 -0.00018 -0.00003 0.00022 0.00013 0.00019 -0.00031 -0.00005 0.00033 -0.00041 0.00014 -0.00004 -0.00046 0.00052 0.00039 0.00030 -0.00005 -0.00008 -0.00030 -0.00018 0.00021 0.00009 -0.00016 0.00030 0.00057 0.00002 -0.00021 0.00030 -0.00022 -0.00009 0.00023 -0.00023 -0.00024 0.00025 -0.00020 -0.00037 0.00060 0.00006 -0.00027 -0.00021 -0.00019 0.00079 0.00032 0.00028 0.00007 0.00003 0.00038 0.00034 -0.00036 -0.00023 -0.00058 -0.00045 0.00010 0.00023 -0.00421 -0.00382 -0.00437 -0.00007 -0.00036 -0.00004 -0.00015 -0.00044 -0.00012 0.00021 0.00030 0.00043 0.00052 0.00027 0.00068 0.00031 0.00072 0.00049 0.00091 -0.00074 -0.00086 -0.00028 -0.00039 -0.00101 -0.00112 -0.00018 -0.00020 -0.00131 -0.00133 -0.00106 -0.00108 -0.00070 -0.00107 0.00011 -0.00026 0.00027 -0.00010 -0.00008 -0.00024 0.00001 0.00034 0.00018 0.00043 -0.00017 -0.00033 -0.00008 -0.00009 -0.00026 -0.00011 -0.00028 0.00052 0.00073 0.00017 0.00026 0.00047 -0.00009 -0.00011 -0.00043 0.00017 -0.00014 0.00034 0.00003 0.00429 0.00472 -0.00007 -0.00003 -0.00084 0.00005 0.00039 -0.00002 -0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00002 -0.00031 -0.00000 -0.00024 -0.00028 -0.00003 0.00029 -0.00028 -0.00017 0.00000 -0.00005 -0.00022 0.00025 -0.00005 -0.00002 -0.00002 0.00001 -0.00014 -0.00004 -0.00001 0.00009 0.00013 0.00021 -0.00009 -0.00024 0.00001 0.00042 0.00010 -0.00002 0.00000 0.00000 -0.00005 -0.00008 0.00016 -0.00005 0.00007 -0.00031 -0.00002 0.00010 0.00018 -0.00000 -0.00007 -0.00006 0.00022 0.00001 0.00019 0.00025 0.00002 -0.00006 -0.00001 -0.00012 0.00002 -0.00007 -0.00005 0.00030 -0.00012 0.00012 0.00024 0.00003 -0.00024 -0.00031 0.00023 -0.00009 0.00018 0.00018 -0.00017 -0.00020 -0.00020 -0.00006 -0.00010 -0.00002 0.00002 0.00053 0.00003 0.00028 -0.00001 0.00019 0.00016 -0.00001 -0.00009 0.00013 0.00018 -0.00009 0.00002 -0.00000 0.00001 -0.00006 -0.00005 -0.00007 -0.00006 -0.00052 -0.00021 -0.00077 -0.00046 -0.00032 -0.00001 -0.00003 0.00015 -0.00015 -0.00021 -0.00015 -0.00011 0.00024 0.00030 0.00034 -0.00012 -0.00006 -0.00028 -0.00022 -0.00019 -0.00014 -0.00034 -0.00029 -0.00026 -0.00021 0.00022 0.00009 0.00023 0.00011 0.00037 0.00025 0.00040 0.00038 0.00022 0.00019 0.00027 0.00024 -0.00002 -0.00007 0.00012 0.00007 -0.00011 -0.00016 -0.00014 0.00001 -0.00023 0.00011 0.00025 0.00002 0.00023 0.00038 0.00015 0.00020 0.00021 0.00022 0.00023 -0.00016 0.00001 0.00014 -0.00038 -0.00022 -0.00008 -0.00018 -0.00037 -0.00026 -0.00045 -0.00018 -0.00037 0.00020 0.00050 0.00003 0.00005 -0.00038 -0.00003 0.00079 0.00006 0.00003 0.00009 0.00002 0.00009 0.00078 0.00004 -0.00028 0.00006 0.00088 -0.00006 0.00002 0.00009 0.00045 0.00072 0.00001 0.00002 -0.00021 0.00063 0.00007 0.00007 0.00006 0.00006 0.00040 0.00005 0.00002 0.00010 0.00035 0.00072 -0.00010 -0.00045 -0.00033 0.00036 -0.00014 -0.00001 0.00042 0.00007 0.00022 0.00002 -0.00050 -0.00029 0.00008 -0.00066 0.00070 -0.00047 -0.00001 0.00038 -0.00061 0.00007 0.00003 -0.00002 0.00042 0.00038 0.00021 -0.00037 -0.00007 0.00021 -0.00039 0.00007 -0.00009 -0.00016 0.00040 0.00052 0.00054 -0.00002 -0.00032 -0.00061 0.00004 0.00012 0.00028 0.00002 0.00013 0.00037 -0.00018 -0.00027 0.00020 -0.00024 -0.00007 0.00076 -0.00020 0.00004 0.00025 -0.00001 -0.00021 0.00059 -0.00003 -0.00014 -0.00002 -0.00027 0.00080 0.00032 0.00029 0.00001 -0.00002 0.00031 0.00028 -0.00088 -0.00044 -0.00135 -0.00091 -0.00022 0.00022 -0.00424 -0.00367 -0.00452 -0.00029 -0.00052 -0.00015 0.00009 -0.00014 0.00023 0.00009 0.00024 0.00015 0.00030 0.00007 0.00053 -0.00003 0.00043 0.00024 0.00070 -0.00053 -0.00077 -0.00005 -0.00029 -0.00064 -0.00087 0.00022 0.00017 -0.00109 -0.00114 -0.00079 -0.00084 -0.00072 -0.00114 0.00023 -0.00019 0.00016 -0.00026 -0.00022 -0.00024 -0.00022 0.00045 0.00043 0.00045 0.00006 0.00005 0.00007 0.00011 -0.00005 0.00011 -0.00004 0.00036 0.00074 0.00031 -0.00012 0.00025 -0.00017 -0.00029 -0.00080 -0.00008 -0.00059 0.00017 -0.00034 0.00449 0.00523 1.86619 1.82304 3.49508 3.49180 3.35125 1.82381 1.82372 1.84663 1.85857 1.84832 3.42074 1.82415 3.51031 1.87134 3.31855 3.28828 1.86781 3.47067 3.33871 3.28287 1.86144 1.84767 3.51737 3.48920 1.84927 1.85234 1.82319 1.86009 3.43444 1.84828 1.85159 1.86579 1.78978 1.72112 2.25672 2.22983 1.50248 1.69770 1.71575 1.82342 2.04762 1.85275 2.01754 1.67744 1.91718 1.91537 1.85611 2.06978 2.07790 1.96647 1.91606 1.56766 1.91825 1.83741 1.77198 1.82225 1.66664 1.60058 1.82350 1.70033 1.81286 2.18748 1.84902 1.50864 1.85885 2.10979 1.91883 1.72659 1.83239 1.82187 2.92084 2.97056 2.94132 3.16458 3.06748 3.01791 3.01837 3.03453 2.94053 3.08611 3.04614 2.94718 3.14826 3.32669 3.06462 3.26540 2.96848 3.22263 3.13520 3.23317 3.07301 3.01555 3.28364 3.15083 3.26378 2.42823 -2.02289 -0.01069 1.82137 -1.51580 0.31626 -1.62204 -0.02481 2.50230 -2.18366 0.08524 1.68247 0.50077 2.58280 -1.28147 1.59335 -0.33065 -2.28829 -2.98006 1.37912 -0.57852 1.86262 0.01654 0.12951 -1.71657 -1.02005 -3.01067 2.89996 0.90934 1.10057 -0.89005 -1.72915 2.69321 0.36197 -1.49885 2.30974 0.44892 1.21642 3.14149 -2.75457 -0.82950 -1.07835 0.84672 2.61208 -1.92639 0.39035 2.13507 -1.53529 0.20943 1.93253 -0.45158 -2.79422 -2.16515 1.73393 -0.60871 -0.19665 -2.58076 1.35979 -0.11068 -1.95055 1.71135 -0.12852 -2.25761 1.85851 -0.04990 2.37565 0.20858 -1.69983 1.85485 0.07575 -2.17344 2.33063 0.02226 -1.75685 -0.73465 1.15191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.001715 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.128351e-07 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 1 2 4 5 6 7 7 8 9 9 9 9 12 13 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 17 8 11 19 10 11 12 16 25 14 20 24 15 16 18 21 22 20 21 23 24 27 26 27 0.9875 0.9647 1.8497 1.8478 1.773 0.9651 0.9651 0.9771 0.9835 0.978 1.8098 0.9653 1.8577 0.9902 1.7556 1.7401 0.9884 1.8366 1.7665 1.7368 0.985 0.9777 1.8614 1.8461 0.9786 0.9802 0.9648 0.9843 1.8172 0.978 0.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 2 2 8 10 10 10 11 11 12 5 5 5 14 14 20 4 4 14 6 6 18 8 8 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 8 11 11 11 12 16 12 16 16 14 20 24 20 24 24 14 16 16 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.8958 102.5273 98.572 129.3059 127.7853 86.1046 97.2507 98.3133 104.4751 117.296 106.1502 115.584 96.1089 109.8753 109.7589 106.3427 118.627 119.0152 112.6977 109.7827 89.7987 109.9427 105.2718 101.5247 104.4086 95.4675 91.6845 104.4667 97.4428 103.8729 125.3209 105.9633 86.4348 106.5094 120.8912 109.9178 98.8968 104.957 104.3864 167.3699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 7 7 9 13 9 17 13 17 13 22 1 1 7 7 9 13 9 17 13 17 13 2 6 8 11 12 14 16 18 20 21 24 27 2 6 8 11 12 14 16 18 20 21 24 7 17 19 9 25 15 15 22 19 19 22 25 7 17 19 9 25 15 15 22 19 19 22 12 4 4 5 2 1 18 7 9 2 2 4 12 4 4 5 2 1 18 7 9 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.2357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.5229 181.3105 175.7375 172.9124 172.9322 173.8441 168.4904 176.8368 174.5195 168.8746 180.3857 190.5622 175.6014 187.0914 170.0673 184.6432 179.6459 185.2131 176.0727 172.7865 188.1401 180.5447 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 6 6 26 26 2 2 3 3 26 26 2 3 6 2 2 2 8 8 8 2 2 11 11 10 10 11 11 12 12 10 10 11 11 16 16 5 5 20 20 24 24 5 5 14 14 24 24 5 5 5 14 14 14 20 20 20 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 7 7 7 7 7 7 17 17 17 17 17 17 26 26 26 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 26 8 11 8 11 8 11 18 21 18 21 18 21 25 25 25 10 12 16 10 12 16 20 21 20 21 4 14 4 14 4 14 26 27 26 27 26 27 4 16 4 16 4 16 8 21 8 21 8 21 18 23 27 18 23 27 18 23 27 8 20 8 20 23 24 27 23 24 27 12 26 12 26 12 26 1 139.1092 -115.9196 -0.613 104.3582 -86.8669 18.1043 -92.8855 -1.3961 143.4484 -125.0622 4.8965 96.3858 28.935 148.194 -73.1638 91.3087 -18.915 -131.1009 -170.7504 79.0259 -33.1599 106.715 0.9339 7.4115 -98.3696 -58.4489 -172.5296 166.1572 52.0765 63.0446 -51.0361 -99.0429 154.3536 20.742 -85.8614 132.3746 25.7711 69.6829 179.9842 -157.7629 -47.4617 -61.7396 48.5616 149.7019 -110.3089 22.3524 122.3416 -87.975 12.0142 110.7386 -25.8599 -160.0845 -124.0794 99.3221 -34.9024 -11.2709 -147.8693 77.9061 -6.3478 -111.7555 98.0468 -7.3608 -129.3721 106.4425 -2.8771 136.1217 11.9363 -97.3833 106.2919 4.3857 -124.5244 133.5693 1.2655 -100.6407 -42.3497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263843687 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:2.7079,.481,.4298;2.1883,1.0938,-.1435;3.563,.9,.5656;-3.5204,.5308,1.2145;-2.6898,-1.5686,-1.3786;2.362,-1.141,-.4326;1.0528,1.9737,-1.1071;.7284,1.2127,-1.6367;-.7992,2.0238,1.0444;-.7951,2.8047,1.607;.3754,2.0955,-.4177;-.3177,1.3225,1.5525;-2.0226,-1.0366,-.9323;-2.5148,-.3125,-.4693;-3.1975,.9524,.4119;-2.3681,1.405,.6865;1.9524,-1.9082,-.8702;1.2169,-2.143,-.2773;.2403,-.2989,-2.4369;-.6018,-.4997,-1.9889;.8787,-.8938,-1.9967;-.301,-2.1544,.8335;-.6485,-2.9627,1.2221;-.9941,-1.8247,.2195;.5995,.0813,2.2584;1.4275,.2315,1.7664;.2366,-.7313,1.8567; 0.000000 0.987003 0.000000 0.961914 1.558910 0.000000 6.277727 5.894993 7.122671 0.000000 6.050275 5.692947 6.997955 3.438289 0.000000 1.869273 2.260074 2.569923 6.333277 5.157320 0.000000 2.707393 1.729856 3.201944 5.327837 5.160276 3.445381 0.000000 2.953756 2.091747 3.603267 5.162044 4.414306 3.107855 0.982278 0.000000 3.880381 3.346820 4.530001 3.108542 4.727637 4.710639 2.839211 3.190551 0.000000 4.365361 3.859077 4.868847 3.571029 5.624056 5.449384 3.386969 3.921390 0.962529 0.000000 2.960655 2.089341 3.543601 4.504436 4.872835 3.797591 0.974110 1.545931 1.876849 2.443888 0.000000 3.335074 3.034631 4.026474 3.316385 4.751497 4.146095 3.061995 3.358208 0.990842 1.558158 2.227041 0.000000 5.151284 4.784608 6.098618 3.050989 0.963030 4.414216 4.307003 3.622624 3.843104 4.765512 3.978076 3.826990 0.000000 5.358553 4.919646 6.283370 2.134901 1.560523 4.946752 4.284963 3.769227 3.269986 4.121373 3.762232 3.404138 0.990314 0.000000 5.924206 5.416259 6.762489 0.962345 3.133552 6.000276 4.627687 4.435910 2.701849 3.260558 3.841996 3.119498 2.672619 1.686013 0.000000 5.165836 4.641921 5.953864 1.539711 3.634705 5.487159 3.904269 3.875969 1.724104 2.298018 3.036996 2.227322 2.949796 2.075472 0.983976 0.000000 2.822939 3.097680 3.541404 6.344045 4.682279 0.973582 3.991863 3.438909 5.166963 5.991435 4.326833 4.632557 4.069971 4.760542 6.028983 5.662912 0.000000 3.099701 3.382013 3.933757 5.640598 4.099313 1.529472 4.202678 3.653373 4.813824 5.663764 4.323456 4.208630 3.485294 4.160811 5.435319 5.135133 0.973487 0.000000 3.862023 3.315718 4.636045 5.306961 3.364111 3.037747 2.755594 1.778620 4.312137 5.201694 3.135049 4.342287 2.815796 3.385516 4.636783 4.411721 2.824118 3.002954 0.000000 4.214964 3.705318 5.082362 4.454417 2.423768 3.408448 3.103676 2.196733 3.950626 4.887422 3.187238 3.992803 1.850249 2.450201 3.822291 3.729064 3.124034 2.989546 0.974738 0.000000 3.335255 3.016610 4.121733 5.629742 3.683963 2.169710 3.007413 2.142365 4.536081 5.428425 3.417992 4.352068 3.093752 3.766518 5.081899 4.798647 1.857627 2.151950 0.977380 1.532139 0.000000 4.020088 4.207317 4.932669 4.209532 3.307965 3.117861 4.758108 4.301010 4.213020 5.043332 4.481562 3.550487 2.707637 3.160774 4.268414 4.118752 2.835655 1.880908 3.798773 3.285451 3.315196 0.000000 4.873537 5.134878 5.752184 4.522444 3.588010 3.888333 5.717285 5.244273 4.991880 5.782091 5.415020 4.310604 3.199901 3.656116 4.741455 4.724499 3.500612 2.529753 4.612304 4.047085 4.119839 0.961837 0.000000 4.366388 4.333299 5.320851 3.594501 2.344094 3.486585 4.514194 3.954589 3.940706 4.836983 4.201178 3.484152 1.733659 2.252447 3.550200 3.540796 3.142748 2.288387 3.302780 2.605154 3.047292 0.982881 1.555485 0.000000 2.819346 3.052664 3.509743 4.273814 5.173889 3.441160 3.887622 4.058193 2.683931 3.128339 3.356940 1.697132 4.278455 4.158618 4.311101 3.609700 3.946722 3.429014 4.724309 4.451972 4.374321 2.799873 3.449175 3.213923 0.000000 1.867624 2.229402 2.539510 4.987637 5.484882 2.755459 3.381300 3.610166 2.948205 3.403979 3.058120 2.069293 4.560091 4.564683 4.872939 4.117108 3.435950 3.139957 4.399853 4.330745 3.965955 3.090392 3.848217 3.533468 0.974812 0.000000 3.100427 3.337789 3.923373 4.015034 4.442085 3.150538 4.094793 4.028036 3.053346 3.691882 3.630830 2.148900 3.602166 3.627095 4.088423 3.566194 3.430069 2.740054 4.315293 3.942743 3.909934 1.833378 2.483001 2.321789 0.976327 1.534063 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:2.4748,1.2374,.2737;1.9326,1.3971,-.5354;3.2068,1.8602,.2342;-3.6958,.1709,.717;-2.1271,-2.5936,-.5939;2.5684,-.6292,.2378;.795,1.4741,-1.8363;.6988,.5058,-1.9703;-1.3132,2.0276,-.0169;-1.5366,2.953,.1253;.0177,1.7237,-1.3049;-.782,1.7536,.7734;-1.6425,-1.7805,-.4164;-2.3234,-1.064,-.355;-3.351,.2608,-.1769;-2.6698,.9676,-.1095;2.3779,-1.5825,.1852;1.6255,-1.6983,.7921;.6246,-1.2709,-2.0067;-.2176,-1.4455,-1.5481;1.2974,-1.4457,-1.3197;-.0016,-1.576,1.7276;-.2389,-2.1886,2.4301;-.6527,-1.7204,1.0057;.2482,1.1991,2.0028;1.0925,1.3074,1.5277;.1066,.2331,2.0047; 0.8245310 0.6491027 0.5812698 -19.12792 -19.12786 -19.12724 -19.12524 -19.12459 -19.11689 -19.11332 -19.11210 -19.11204 -1.03140 -1.02261 -1.02101 -1.01529 -1.00796 -1.00493 -1.00086 -0.99766 -0.98852 -0.54473 -0.54066 -0.53788 -0.53647 -0.53164 -0.52621 -0.52288 -0.52065 -0.51892 -0.44501 -0.43101 -0.41802 -0.40953 -0.40503 -0.39494 -0.38818 -0.38440 -0.36790 -0.32995 -0.32819 -0.32692 -0.32563 -0.32300 -0.31966 -0.31731 -0.31604 -0.31122 0.00498 0.04044 0.04610 0.05953 0.07449 0.08431 0.09444 0.10015 0.10504 0.12047 0.12363 0.13371 0.13990 0.14729 0.14961 0.15392 0.15682 0.16829 0.18107 0.18429 0.19132 0.20007 0.20168 0.21171 0.21331 0.21756 0.22259 0.22923 0.23923 0.24378 0.24713 0.25737 0.26101 0.26208 0.26729 0.27794 0.27941 0.28859 0.29066 0.29268 0.30107 0.30419 0.30692 0.31744 0.34703 0.36565 0.37906 0.44176 0.44834 0.46265 0.47001 0.47132 0.49810 0.50660 0.51345 0.52523 0.54150 0.54379 0.55617 0.56581 0.56943 0.57721 0.58777 0.59086 0.61857 0.62890 0.64244 0.64805 0.66562 0.67416 0.68090 0.69488 0.93101 0.94400 0.95018 0.95766 0.96671 0.99067 1.00431 1.00967 1.02418 1.03232 1.03659 1.04812 1.05007 1.05937 1.06445 1.06862 1.07423 1.08309 1.09137 1.09269 1.09437 1.11296 1.11724 1.13697 1.13960 1.15547 1.17460 1.19680 1.22675 1.23399 1.26283 1.27443 1.29688 1.30147 1.30635 1.32712 1.33960 1.34389 1.35785 1.37333 1.37587 1.39149 1.41189 1.42222 1.43891 1.44336 1.44867 1.46823 1.49119 1.50119 1.51597 1.54318 1.55672 1.56029 1.58430 1.59766 1.60349 1.61214 1.63156 1.64496 1.67019 1.67606 1.71628 1.72375 1.74683 1.74745 1.76967 1.78355 1.79684 1.81656 1.82329 1.84297 2.01591 2.04505 2.04807 2.05792 2.06475 2.19820 2.25321 2.26804 2.29810 2.32038 2.32616 2.33957 2.35991 2.36715 2.40843 2.41872 2.46942 2.49985 2.54185 2.55481 2.59084 2.59795 2.65254 2.67675 2.69244 2.69938 2.72295 2.72849 2.74548 2.75897 2.78043 2.80645 2.82239 2.83365 2.85546 2.86892 3.06826 3.07553 3.08725 3.09867 3.10098 3.10207 3.10934 3.12151 3.13482 3.13713 3.14723 3.15772 3.15995 3.17854 3.18123 3.18982 3.21083 3.21601 3.28183 3.30616 3.31453 3.32157 3.33505 3.34321 3.36323 3.36739 3.41014 3.68399 3.68811 3.69632 3.70759 3.72775 3.74522 3.75039 3.75840 3.78098 3.91131 3.91671 3.91895 3.92363 3.93933 3.94869 3.95164 3.96556 3.96915 5.00639 5.01215 5.02493 5.03281 5.03784 5.04079 5.05007 5.08183 5.08805 5.36697 5.39581 5.40924 5.44983 5.45210 5.45563 5.48195 5.52990 5.55427 5.66337 5.67221 5.67613 5.68281 5.68575 5.69686 5.74949 5.75552 5.76937 49.87966 49.91555 49.92107 49.92406 49.92991 49.94015 49.94384 49.95236 49.98470 1-A. -5.4758 0.3441 6.1902 8.2717 -58.1049 -48.5663 -76.8713 15.4221 -4.3320 -5.6387 3.0759 12.6146 -15.6905 15.4221 -4.3320 -5.6387 -5.4260 11.6275 39.3719 -44.2445 29.7454 29.0766 -20.9785 -28.1814 24.1772 -1.3250 -1215.0274 -667.1761 -770.6323 190.7985 -107.2383 70.4733 -17.9033 14.5668 -80.8044 -281.7230 -313.5776 -276.0581 26.9082 16.0090 6.5148 0 0 0 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:2.7937,.564,.3837;2.2592,1.1841,-.1687;3.6538,.9793,.5188;-3.7037,.7804,1.056;-2.7935,-1.6371,-1.3986;2.3909,-1.0823,-.3572;.9819,2.0074,-1.082;.6586,1.2223,-1.5784;-.771,2.026,1.133;-.7703,2.7817,1.7336;.3376,2.1192,-.3548;-.2688,1.3076,1.5938;-2.1071,-1.1176,-.9623;-2.5674,-.3601,-.525;-3.1807,1.0459,.2896;-2.355,1.4341,.6609;1.9883,-1.8683,-.7754;1.2447,-2.1036,-.1858;.2032,-.3445,-2.3613;-.6469,-.5889,-1.9427;.861,-.9102,-1.9052;-.3158,-2.2167,.794;-.6421,-3.0111,1.2336;-1.0348,-1.9138,.1939;.7048,-.0134,2.1728;1.5181,.1614,1.6585;.3203,-.8125,1.7562; 0.000000 0.987531 0.000000 0.964684 1.568304 0.000000 6.535668 6.100730 7.379815 0.000000 6.264013 5.916170 7.217348 3.563398 0.000000 1.849718 2.277958 2.571528 6.527665 5.316927 0.000000 2.741175 1.772986 3.280035 5.294516 5.256997 3.472217 0.000000 2.973552 2.133286 3.664577 5.115181 4.486117 3.131033 0.983500 0.000000 3.924999 3.403690 4.588213 3.187208 4.890559 4.677510 2.824794 3.168820 0.000000 4.409369 3.917777 4.929251 3.615086 5.781783 5.412455 3.405522 3.929721 0.965277 0.000000 2.999333 2.145105 3.613808 4.484962 5.000277 3.803275 0.978039 1.550712 1.857723 2.455115 0.000000 3.375814 3.084199 4.080506 3.516477 4.898911 4.073276 3.035467 3.306099 0.990236 1.563355 2.196187 0.000000 5.353250 4.999202 6.307087 3.197682 0.965052 4.538613 4.395676 3.674762 4.007206 4.925354 4.101519 3.974219 0.000000 5.515478 5.080064 6.448796 2.256421 1.563664 5.013342 4.302660 3.744419 3.416028 4.266266 3.822923 3.543095 0.988396 0.000000 5.994485 5.460868 6.838663 0.965088 3.193515 5.999112 4.486987 4.273234 2.734657 3.302634 3.734354 3.201262 2.720430 1.736837 0.000000 5.229006 4.694807 6.027668 1.549987 3.723694 5.467303 3.808085 3.760456 1.755635 2.340437 2.958214 2.288725 3.034366 2.161132 0.985024 0.000000 2.812182 3.123829 3.543752 6.539734 4.827713 0.977148 4.015884 3.459003 5.140111 5.960465 4.336036 4.560005 4.167776 4.805307 6.028647 5.642007 0.000000 3.136884 3.440700 3.975567 5.860595 4.242129 1.544749 4.215776 3.653102 4.780789 5.622347 4.322433 4.134492 3.579093 4.205572 5.452490 5.117618 0.977732 0.000000 3.882136 3.372131 4.685566 5.311047 3.402579 3.057198 2.788250 1.809765 4.333405 5.242969 3.180247 4.312169 2.809319 3.323917 4.517876 4.340665 2.832519 2.985314 0.000000 4.310322 3.838749 5.197569 4.495739 2.450009 3.461923 3.183507 2.262223 4.038976 4.989131 3.290096 4.030698 1.836550 2.398068 3.751837 3.713376 3.153254 2.993177 0.978557 0.000000 3.338815 3.058844 4.152862 5.697671 3.760341 2.183192 3.033914 2.166925 4.529386 5.434342 3.443108 4.293948 3.121160 3.736495 4.997878 4.735310 1.861424 2.127877 0.980178 1.542166 0.000000 4.191630 4.372937 5.103777 4.530929 3.358950 3.152504 4.800691 4.290108 4.280486 5.106218 4.532826 3.614209 2.738891 3.202531 4.371116 4.183803 2.809498 1.846069 3.705462 3.201385 3.221416 0.000000 5.030752 5.289914 5.906744 4.876544 3.666743 3.930630 5.760625 5.246077 5.039744 5.815758 5.459161 4.349735 3.248639 3.718463 4.878007 4.798083 3.501572 2.529452 4.555043 3.994463 4.065093 0.964757 0.000000 4.564275 4.536325 5.518949 3.889091 2.388674 3.567925 4.590272 3.980435 4.058714 4.948522 4.295246 3.594923 1.766534 2.297710 3.657022 3.628928 3.174968 2.318676 3.244104 2.543769 3.001221 0.984289 1.561820 0.000000 2.810319 3.054916 3.523941 4.616495 5.256365 3.222808 3.841116 3.949804 2.723577 3.190797 3.327315 1.740117 4.353739 4.255003 4.445783 3.707137 3.712186 3.197474 4.573770 4.369873 4.178396 2.792399 3.418009 3.248648 0.000000 1.847796 2.221156 2.555250 5.292769 5.583013 2.524167 3.347470 3.513126 2.998775 3.479740 3.046232 2.123909 4.652576 4.661580 4.973371 4.197080 3.203842 2.933672 4.259518 4.268334 3.778886 3.125039 3.861569 3.601172 0.978041 0.000000 3.145855 3.383901 3.981772 4.384069 4.508703 2.970975 4.055259 3.921088 3.104209 3.756078 3.612635 2.206380 3.657278 3.707672 4.226239 3.661100 3.210325 2.508592 4.145675 3.829806 3.702423 1.817219 2.456264 2.343033 0.979805 1.546860 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:2.6363,1.121,.1404;2.0462,1.3891,-.6047;3.4127,1.6923,.1025;-3.8451,.5012,.7078;-2.4303,-2.4788,-.6397;2.5362,-.7252,.0872;.7135,1.5835,-1.7578;.5447,.6273,-1.9148;-1.1489,2.1485,.2895;-1.3001,3.064,.5554;.0179,1.8539,-1.1257;-.5702,1.7509,.9878;-1.8591,-1.7275,-.4383;-2.4555,-.948,-.3218;-3.3249,.5397,-.1041;-2.5922,1.1697,.0868;2.2848,-1.6657,.0032;1.5529,-1.7799,.6413;.383,-1.171,-2.0369;-.4424,-1.3757,-1.5528;1.0921,-1.4056,-1.4021;-.0266,-1.7699,1.5969;-.252,-2.3813,2.3083;-.747,-1.8392,.9297;.5594,.9268,2.0236;1.365,1.0257,1.4779;.3278,-.0221,1.946; 0.8205572 0.6477996 0.5661361 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= 2.68D-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 -2.15433436e+00 1.35375330e-01 2.43539400e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.001047096 -0.002897169 0.001646838 -0.000291121 0.001548574 -0.001388405 0.002833774 0.000964491 0.000530904 -0.002100783 -0.000973826 0.002601483 -0.001167403 -0.001651801 -0.001049104 0.001715706 0.002684998 0.001655855 0.001918541 0.001855524 -0.000935344 -0.000697892 -0.001400704 -0.001315491 -0.000161095 0.000309081 -0.002751551 -0.000120191 0.002555895 0.001565551 -0.002692691 0.000808115 0.002597059 0.000561225 -0.000486053 0.000718657 0.001491650 0.000322957 -0.001387297 -0.000292180 0.000324917 0.000036827 -0.001845860 0.000775565 -0.001943646 0.002219361 0.001249896 0.000580437 0.001081539 -0.001412481 -0.002913520 -0.002829589 -0.000873196 0.002501084 0.000546797 0.001575559 -0.002697395 -0.003182339 -0.000974109 0.001434236 0.001899878 -0.001653284 0.000860113 0.003507448 0.001401127 0.000510600 -0.000968019 -0.002453426 0.001415285 -0.001842657 0.000471148 -0.001683082 -0.000627384 0.000889962 0.002448065 0.003076247 0.000120835 -0.001803461 -0.000985864 -0.003082597 -0.001234697 0.003507448 0.001715965 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330790381648 -688.330795744288 -0.000005362639 -688.330795715196 0.000000029092 -688.330795831005 -0.000000115809 -688.330795831658 -0.000000000653 -688.330795831894 -0.000000000237 -688.330795831908 -0.000000000014 -688.330795832 7 6.859667335065e+02 -2.849494477385e+03 8.641520221502e+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) PT8695.200S Fri Sep 30 21:11:54 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 -0.780838 0.414268 0.347261 0.315507 0.346343 0.372201 -0.791138 0.409223 -0.766578 0.338322 0.381765 0.425486 -0.791245 0.446572 -0.740622 0.427563 -0.725665 0.363425 -0.780702 0.391067 0.373848 -0.754139 0.347818 0.411344 -0.724834 0.366006 0.377742 -0.00000 -19.13024 -19.12988 -19.12964 -19.12784 -19.12478 -19.11520 -19.11234 -19.11186 -19.11147 -1.02959 -1.02201 -1.02007 -1.01449 -1.00656 -1.00382 -0.99868 -0.99593 -0.98707 -0.54555 -0.54201 -0.53895 -0.53739 -0.53124 -0.52488 -0.52270 -0.52096 -0.51699 -0.44610 -0.42979 -0.41807 -0.40692 -0.40128 -0.39290 -0.38635 -0.38237 -0.36672 -0.33162 -0.32968 -0.32792 -0.32636 -0.32346 -0.31849 -0.31681 -0.31499 -0.31053 0.00452 0.03937 0.04478 0.05932 0.07386 0.08401 0.09413 0.10058 0.10601 0.11883 0.12267 0.13258 0.13904 0.14781 0.15063 0.15194 0.15721 0.16704 0.17827 0.18359 0.18616 0.19959 0.20186 0.20860 0.21291 0.21972 0.22205 0.23200 0.24047 0.24437 0.24593 0.25421 0.26005 0.26317 0.26715 0.27376 0.27739 0.28504 0.28753 0.29022 0.29298 0.29766 0.30294 0.31266 0.32991 0.34901 0.36748 0.44291 0.44442 0.45101 0.46331 0.46952 0.48087 0.50332 0.51232 0.52893 0.53652 0.54293 0.55151 0.56412 0.57031 0.57394 0.59031 0.59863 0.60758 0.61956 0.63645 0.64254 0.65035 0.67186 0.67497 0.68645 0.93366 0.94232 0.95303 0.96133 0.97104 0.99296 1.00636 1.01347 1.02572 1.03488 1.04228 1.04415 1.05248 1.05928 1.06033 1.06296 1.07266 1.08103 1.08434 1.08637 1.09151 1.10808 1.11614 1.12573 1.13636 1.14873 1.16368 1.20636 1.22737 1.24806 1.26164 1.28454 1.29772 1.30017 1.31636 1.32061 1.33120 1.34867 1.35455 1.37192 1.37736 1.38880 1.40198 1.42238 1.43509 1.44408 1.45044 1.46588 1.48267 1.49583 1.50355 1.54041 1.55333 1.56308 1.57861 1.59542 1.59884 1.61073 1.63718 1.64276 1.66494 1.67645 1.71253 1.72697 1.73228 1.74969 1.77562 1.77861 1.79840 1.80793 1.81844 1.83433 2.01989 2.04183 2.04789 2.05208 2.05867 2.15686 2.23078 2.25522 2.29010 2.31819 2.33589 2.34939 2.35636 2.37836 2.39150 2.40460 2.43177 2.47139 2.52502 2.55338 2.57423 2.58548 2.61174 2.67089 2.69211 2.70395 2.71220 2.71686 2.72492 2.75817 2.77399 2.78904 2.80232 2.82830 2.85300 2.86435 3.06956 3.07523 3.09042 3.09620 3.10019 3.10285 3.10646 3.11721 3.12880 3.13207 3.14367 3.15552 3.15996 3.16714 3.17089 3.19170 3.20920 3.21513 3.28346 3.30476 3.30920 3.32058 3.32860 3.33783 3.35541 3.36132 3.40348 3.68691 3.69265 3.70021 3.71396 3.72511 3.73232 3.74389 3.75422 3.78318 3.90486 3.91028 3.91455 3.91896 3.93318 3.94021 3.94640 3.95924 3.96042 4.99831 5.00362 5.02056 5.02375 5.02888 5.03584 5.04996 5.07345 5.08401 5.35245 5.38716 5.39362 5.44157 5.44293 5.45298 5.47448 5.52268 5.54196 5.65153 5.65958 5.66358 5.66714 5.67789 5.68105 5.74163 5.76243 5.79146 49.87501 49.90903 49.91554 49.91837 49.92334 49.92829 49.93935 49.94446 49.97982 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 -0.780523 0.401850 0.359570 0.320251 0.347367 0.386631 -0.785829 0.403708 -0.752682 0.337901 0.384536 0.413470 -0.773176 0.435011 -0.745485 0.423690 -0.751625 0.377814 -0.780836 0.394685 0.366160 -0.755123 0.352615 0.402794 -0.746425 0.373403 0.390247 -0.00000 -2.18194412e+00 1.54413774e-01 2.64481335e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5459 0.3925 6.7224 8.7237 -51.8178 -48.9458 -77.2653 16.1240 -5.8251 -3.2618 7.5252 10.3972 -17.9224 16.1240 -5.8251 -3.2618 -17.8571 14.1849 36.9345 -44.8812 25.4131 27.9910 -20.9071 -25.5372 34.8927 -9.7111 -1077.2899 -694.7275 -762.4543 211.3007 -103.1086 75.0351 3.4007 -4.1452 -71.8244 -294.5753 -309.6852 -261.2879 34.4815 3.7829 -1.9438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3307958 1.993E-9 3.271E-5 9.592372,2.4157433,-12.0081153,12.5494316,0.249649,4.9066836 C01 [X(H18O9)] -2.1384496 -0.5347919 2.6307399 -0.000064298 -0.000005969 -0.000062972 0.000052922 0.000011511 0.000020725 0.000011279 -0.000013373 0.000031950 -0.000009888 -0.000005938 0.000001860 0.000016044 -0.000000365 -0.000036437 0.000038556 0.000052179 0.000060474 0.000029661 -0.000025221 -0.000019954 -0.000016991 0.000021634 -0.000011978 -0.000004346 0.000022585 -0.000029934 -0.000005355 0.000008947 0.000004761 -0.000024245 -0.000000065 0.000035347 0.000024001 -0.000034449 0.000020495 -0.000012356 -0.000005919 0.000063635 -0.000024513 0.000025362 0.000004753 0.000009206 -0.000006220 -0.000034200 0.000019390 0.000022052 0.000023433 -0.000055674 -0.000000900 -0.000037150 0.000034475 -0.000011353 0.000008525 -0.000015839 0.000005728 -0.000018785 0.000009904 -0.000010818 -0.000024468 0.000026058 -0.000017268 0.000011035 0.000008126 0.000007442 0.000055097 -0.000013712 -0.000025730 -0.000023648 -0.000038488 0.000012807 -0.000035218 -0.000060350 0.000097230 -0.000054179 0.000050219 -0.000102127 0.000045466 0.000016214 -0.000021761 0.000001367 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:2.7937,.564,.3837;2.2592,1.1841,-.1687;3.6538,.9793,.5188;-3.7037,.7804,1.056;-2.7935,-1.6371,-1.3986;2.3909,-1.0823,-.3572;.9819,2.0074,-1.082;.6586,1.2223,-1.5784;-.771,2.026,1.133;-.7703,2.7817,1.7336;.3376,2.1192,-.3548;-.2688,1.3076,1.5938;-2.1071,-1.1176,-.9623;-2.5674,-.3601,-.525;-3.1807,1.0459,.2896;-2.355,1.4341,.6609;1.9883,-1.8683,-.7754;1.2447,-2.1036,-.1858;.2032,-.3445,-2.3613;-.6469,-.5889,-1.9427;.861,-.9102,-1.9052;-.3158,-2.2167,.794;-.6421,-3.0111,1.2336;-1.0348,-1.9138,.1939;.7048,-.0134,2.1728;1.5181,.1614,1.6585;.3203,-.8125,1.7562; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF78 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:2.7937,.564,.3837;2.2592,1.1841,-.1687;3.6538,.9793,.5188;-3.7037,.7804,1.056;-2.7935,-1.6371,-1.3986;2.3909,-1.0823,-.3572;.9819,2.0074,-1.082;.6586,1.2223,-1.5784;-.771,2.026,1.133;-.7703,2.7817,1.7336;.3376,2.1192,-.3548;-.2688,1.3076,1.5938;-2.1071,-1.1176,-.9623;-2.5674,-.3601,-.525;-3.1807,1.0459,.2896;-2.355,1.4341,.6609;1.9883,-1.8683,-.7754;1.2447,-2.1036,-.1858;.2032,-.3445,-2.3613;-.6469,-.5889,-1.9427;.861,-.9102,-1.9052;-.3158,-2.2167,.794;-.6421,-3.0111,1.2336;-1.0348,-1.9138,.1939;.7048,-.0134,2.1728;1.5181,.1614,1.6585;.3203,-.8125,1.7562; Optimization 9Agua-solo CONF78 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/CONF78/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 1 2 4 5 6 7 7 8 9 9 9 9 12 13 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 17 8 11 19 10 11 12 16 25 14 20 24 15 16 18 21 22 20 21 23 24 27 26 27 0.9875 0.9647 1.8497 1.8478 1.773 0.9651 0.9651 0.9771 0.9835 0.978 1.8098 0.9653 1.8577 0.9902 1.7556 1.7401 0.9884 1.8366 1.7665 1.7368 0.985 0.9777 1.8614 1.8461 0.9786 0.9802 0.9648 0.9843 1.8172 0.978 0.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 2 2 8 10 10 10 11 11 12 5 5 5 14 14 20 4 4 14 6 6 18 8 8 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 8 11 11 11 12 16 12 16 16 14 20 24 20 24 24 14 16 16 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.8958 102.5273 98.572 129.3059 127.7853 86.1046 97.2507 98.3133 104.4751 117.296 106.1502 115.584 96.1089 109.8753 109.7589 106.3427 118.627 119.0152 112.6977 109.7827 89.7987 109.9427 105.2718 101.5247 104.4086 95.4675 91.6845 104.4667 97.4428 103.8729 125.3209 105.9633 86.4348 106.5094 120.8912 109.9178 98.8968 104.957 104.3864 167.3699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 1 7 7 9 13 9 17 13 17 13 22 1 1 7 7 9 13 9 17 13 17 13 22 2 6 8 11 12 14 16 18 20 21 24 27 2 6 8 11 12 14 16 18 20 21 24 27 7 17 19 9 25 15 15 22 19 19 22 25 7 17 19 9 25 15 15 22 19 19 22 25 12 4 4 5 2 1 18 7 9 2 2 4 12 4 4 5 2 1 18 7 9 2 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.2357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.5229 181.3105 175.7375 172.9124 172.9322 173.8441 168.4904 176.8368 174.5195 168.8746 180.3857 190.5622 175.6014 187.0914 170.0673 184.6432 179.6459 185.2131 176.0727 172.7865 188.1401 180.5447 186.9547 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 6 6 26 26 2 2 3 3 26 26 2 3 6 2 2 2 8 8 8 2 2 11 11 10 10 11 11 12 12 10 10 11 11 16 16 5 5 20 20 24 24 5 5 14 14 24 24 5 5 5 14 14 14 20 20 20 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 7 7 7 7 7 7 17 17 17 17 17 17 26 26 26 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 26 26 8 11 8 11 8 11 18 21 18 21 18 21 25 25 25 10 12 16 10 12 16 20 21 20 21 4 14 4 14 4 14 26 27 26 27 26 27 4 16 4 16 4 16 8 21 8 21 8 21 18 23 27 18 23 27 18 23 27 8 20 8 20 23 24 27 23 24 27 12 26 12 26 12 26 1 1 139.1092 -115.9196 -0.613 104.3582 -86.8669 18.1043 -92.8855 -1.3961 143.4484 -125.0622 4.8965 96.3858 28.935 148.194 -73.1638 91.3087 -18.915 -131.1009 -170.7504 79.0259 -33.1599 106.715 0.9339 7.4115 -98.3696 -58.4489 -172.5296 166.1572 52.0765 63.0446 -51.0361 -99.0429 154.3536 20.742 -85.8614 132.3746 25.7711 69.6829 179.9842 -157.7629 -47.4617 -61.7396 48.5616 149.7019 -110.3089 22.3524 122.3416 -87.975 12.0142 110.7386 -25.8599 -160.0845 -124.0794 99.3221 -34.9024 -11.2709 -147.8693 77.9061 -6.3478 -111.7555 98.0468 -7.3608 -129.3721 106.4425 -2.8771 136.1217 11.9363 -97.3833 106.2919 4.3857 -124.5244 133.5693 1.2655 -100.6407 -42.3497 65.7003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00049 0.00073 0.00090 0.00121 0.00152 0.00182 0.00188 0.00227 0.00262 0.00288 0.00353 0.00369 0.00429 0.00479 0.00490 0.00533 0.00571 0.00621 0.00666 0.00718 0.00761 0.00790 0.00822 0.00887 0.00912 0.00940 0.01000 0.01023 0.01070 0.01131 0.01154 0.01169 0.01195 0.01214 0.01297 0.01319 0.01419 0.01461 0.01493 0.01539 0.01591 0.01661 0.01669 0.01753 0.01773 0.01991 0.02036 0.03633 0.04189 0.04245 0.04405 0.04514 0.04797 0.05258 0.05358 0.05520 0.33112 0.33894 0.35696 0.41235 0.42216 0.43124 0.43776 0.44002 0.44376 0.45085 0.45810 0.47328 0.47767 0.52606 0.52654 0.52723 0.52826 0.52831 Angle between quadratic step and forces= 70.31 degrees. 1 2 3 0.00233993 0.00001293 0.00000000 0.00005618 0.00000810 0.00000810 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 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.86616 1.82299 3.49546 3.49183 3.35046 1.82375 1.82368 1.84654 1.85855 1.84823 3.41996 1.82411 3.51059 1.87127 3.31767 3.28834 1.86780 3.47058 3.33826 3.28215 1.86143 1.84765 3.51758 3.48857 1.84920 1.85227 1.82313 1.86004 3.43405 1.84823 1.85156 1.86568 1.78944 1.72041 2.25681 2.23027 1.50281 1.69734 1.71589 1.82343 2.04720 1.85267 2.01732 1.67742 1.91769 1.91565 1.85603 2.07043 2.07721 1.96695 1.91607 1.56728 1.91886 1.83734 1.77194 1.82227 1.66622 1.60020 1.82329 1.70070 1.81292 2.18726 1.84941 1.50857 1.85894 2.10995 1.91843 1.72608 1.83185 1.82189 2.92116 2.97117 2.94128 3.16447 3.06720 3.01789 3.01824 3.03415 2.94071 3.08638 3.04594 2.94742 3.14832 3.32594 3.06482 3.26536 2.96824 3.22263 3.13541 3.23258 3.07305 3.01569 3.28366 3.15110 3.26297 2.42791 -2.02318 -0.01070 1.82139 -1.51611 0.31598 -1.62116 -0.02437 2.50365 -2.18275 0.08546 1.68225 0.50501 2.58647 -1.27695 1.59364 -0.33013 -2.28814 -2.98016 1.37926 -0.57875 1.86253 0.01630 0.12936 -1.71687 -1.02013 -3.01121 2.89999 0.90891 1.10034 -0.89075 -1.72862 2.69398 0.36202 -1.49856 2.31037 0.44979 1.21620 3.14132 -2.75348 -0.82836 -1.07756 0.84756 2.61279 -1.92525 0.39012 2.13526 -1.53545 0.20969 1.93275 -0.45134 -2.79400 -2.16559 1.73350 -0.60916 -0.19671 -2.58081 1.35972 -0.11079 -1.95050 1.71124 -0.12847 -2.25797 1.85777 -0.05021 2.37577 0.20833 -1.69966 1.85514 0.07654 -2.17336 2.33122 0.02209 -1.75651 -0.73914 1.14669 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00000 -0.00440 -0.00015 0.00213 0.00003 0.00000 0.00024 -0.00010 0.00011 0.00215 0.00002 -0.00086 0.00028 -0.00026 -0.00279 0.00009 0.00191 -0.00125 -0.00081 0.00011 -0.00010 -0.00256 0.00249 -0.00001 0.00019 0.00001 0.00011 -0.00001 0.00003 -0.00004 0.00061 0.00211 0.00320 0.00128 -0.00275 -0.00330 0.00154 -0.00055 -0.00025 0.00070 0.00005 -0.00090 -0.00055 0.00232 -0.00201 0.00032 -0.00675 0.00288 -0.00042 0.00283 0.00176 -0.00058 0.00012 0.00032 0.00021 0.00184 0.00234 0.00033 -0.00127 -0.00026 -0.00206 -0.00099 -0.00204 -0.00006 0.00619 -0.00193 0.00319 0.00386 0.00010 -0.00298 -0.00205 0.00102 -0.00067 -0.00095 0.00147 -0.00106 -0.00073 -0.00048 0.00055 0.00086 -0.00066 -0.00088 0.00312 -0.00198 0.00099 0.00018 -0.00070 0.00031 0.00075 -0.00112 -0.00089 0.00010 -0.00110 0.00214 0.00366 0.00338 -0.00023 -0.00052 0.00292 0.00263 -0.00458 -0.00201 -0.00870 -0.00613 -0.00185 0.00072 -0.02269 -0.02038 -0.02424 -0.00250 -0.00243 -0.00041 -0.00103 -0.00097 0.00106 -0.00097 -0.00026 -0.00062 0.00009 0.00275 0.00330 0.00005 0.00060 0.00067 0.00121 -0.00146 -0.00341 -0.00067 -0.00262 0.00169 -0.00026 0.00811 0.00804 -0.00083 -0.00090 0.00180 0.00172 -0.00434 -0.00576 0.00179 0.00038 -0.00196 -0.00337 -0.00347 -0.00018 -0.00640 0.00219 0.00548 -0.00073 0.00256 0.00585 -0.00036 0.00238 0.00224 0.00276 0.00261 -0.00287 0.00051 0.00287 -0.00501 -0.00162 0.00073 -0.00209 -0.00599 -0.00372 -0.00762 -0.00026 -0.00416 0.02391 0.02906 -0.00021 -0.00000 -0.00439 -0.00016 0.00213 0.00003 0.00000 0.00025 -0.00010 0.00010 0.00215 0.00002 -0.00087 0.00028 -0.00027 -0.00279 0.00009 0.00191 -0.00125 -0.00080 0.00011 -0.00009 -0.00256 0.00250 -0.00001 0.00019 0.00001 0.00011 -0.00002 0.00002 -0.00004 0.00061 0.00210 0.00321 0.00127 -0.00274 -0.00332 0.00154 -0.00055 -0.00025 0.00070 0.00005 -0.00089 -0.00055 0.00232 -0.00202 0.00030 -0.00675 0.00287 -0.00043 0.00282 0.00176 -0.00058 0.00012 0.00032 0.00021 0.00184 0.00233 0.00033 -0.00127 -0.00026 -0.00206 -0.00099 -0.00204 -0.00006 0.00619 -0.00193 0.00320 0.00387 0.00005 -0.00302 -0.00205 0.00101 -0.00068 -0.00092 0.00147 -0.00106 -0.00074 -0.00048 0.00055 0.00086 -0.00066 -0.00087 0.00311 -0.00197 0.00100 0.00018 -0.00070 0.00031 0.00076 -0.00112 -0.00090 0.00010 -0.00110 0.00215 0.00367 0.00338 -0.00024 -0.00053 0.00294 0.00265 -0.00458 -0.00201 -0.00871 -0.00614 -0.00184 0.00072 -0.02269 -0.02038 -0.02423 -0.00250 -0.00244 -0.00041 -0.00104 -0.00097 0.00106 -0.00098 -0.00027 -0.00063 0.00009 0.00275 0.00329 0.00005 0.00059 0.00067 0.00121 -0.00148 -0.00341 -0.00070 -0.00263 0.00166 -0.00027 0.00811 0.00804 -0.00083 -0.00090 0.00179 0.00172 -0.00434 -0.00575 0.00179 0.00038 -0.00196 -0.00338 -0.00347 -0.00019 -0.00639 0.00219 0.00548 -0.00073 0.00256 0.00585 -0.00036 0.00238 0.00223 0.00277 0.00262 -0.00287 0.00051 0.00287 -0.00501 -0.00162 0.00073 -0.00209 -0.00599 -0.00372 -0.00762 -0.00026 -0.00416 0.02390 0.02905 1.86595 1.82298 3.49107 3.49167 3.35259 1.82378 1.82369 1.84679 1.85844 1.84833 3.42211 1.82412 3.50972 1.87155 3.31740 3.28556 1.86789 3.47249 3.33702 3.28134 1.86154 1.84755 3.51502 3.49106 1.84919 1.85245 1.82314 1.86015 3.43403 1.84825 1.85152 1.86629 1.79154 1.72362 2.25809 2.22753 1.49948 1.69888 1.71534 1.82319 2.04790 1.85272 2.01643 1.67687 1.92001 1.91364 1.85633 2.06368 2.08008 1.96652 1.91889 1.56904 1.91828 1.83746 1.77226 1.82249 1.66806 1.60253 1.82362 1.69943 1.81266 2.18521 1.84841 1.50653 1.85887 2.11614 1.91650 1.72928 1.83571 1.82194 2.91814 2.96912 2.94229 3.16378 3.06628 3.01936 3.01718 3.03341 2.94023 3.08694 3.04680 2.94675 3.14746 3.32905 3.06285 3.26636 2.96841 3.22193 3.13572 3.23334 3.07193 3.01480 3.28377 3.14999 3.26513 2.43158 -2.01980 -0.01094 1.82087 -1.51318 0.31863 -1.62573 -0.02637 2.49494 -2.18888 0.08361 1.68297 0.48232 2.56609 -1.30118 1.59113 -0.33257 -2.28855 -2.98119 1.37829 -0.57769 1.86155 0.01603 0.12873 -1.71679 -1.01738 -3.00792 2.90004 0.90950 1.10101 -0.88953 -1.73010 2.69057 0.36132 -1.50120 2.31203 0.44952 1.22431 -3.13383 -2.75432 -0.82927 -1.07577 0.84928 2.60846 -1.93100 0.39191 2.13564 -1.53742 0.20631 1.92928 -0.45153 -2.80040 -2.16340 1.73898 -0.60989 -0.19415 -2.57496 1.35936 -0.10841 -1.94827 1.71400 -0.12585 -2.26084 1.85829 -0.04735 2.37077 0.20670 -1.69893 1.85305 0.07055 -2.17708 2.32360 0.02183 -1.76067 -0.71524 1.17574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.012407 0.002344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.557846e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.0611714579 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) -0.0261005584 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987531 0.000000 0.964684 1.568304 0.000000 6.535668 6.100730 7.379815 0.000000 6.264013 5.916170 7.217348 3.563398 0.000000 1.849718 2.277958 2.571528 6.527665 5.316927 0.000000 2.741175 1.772986 3.280035 5.294516 5.256997 3.472217 0.000000 2.973552 2.133286 3.664577 5.115181 4.486117 3.131033 0.983500 0.000000 3.924999 3.403690 4.588213 3.187208 4.890559 4.677510 2.824794 3.168820 0.000000 4.409369 3.917777 4.929251 3.615086 5.781783 5.412455 3.405522 3.929721 0.965277 0.000000 2.999333 2.145105 3.613808 4.484962 5.000277 3.803275 0.978039 1.550712 1.857723 2.455115 0.000000 3.375814 3.084199 4.080506 3.516477 4.898911 4.073276 3.035467 3.306099 0.990236 1.563355 2.196187 0.000000 5.353250 4.999202 6.307087 3.197682 0.965052 4.538613 4.395676 3.674762 4.007206 4.925354 4.101519 3.974219 0.000000 5.515478 5.080064 6.448796 2.256421 1.563664 5.013342 4.302660 3.744419 3.416028 4.266266 3.822923 3.543095 0.988396 0.000000 5.994485 5.460868 6.838663 0.965088 3.193515 5.999112 4.486987 4.273234 2.734657 3.302634 3.734354 3.201262 2.720430 1.736837 0.000000 5.229006 4.694807 6.027668 1.549987 3.723694 5.467303 3.808085 3.760456 1.755635 2.340437 2.958214 2.288725 3.034366 2.161132 0.985024 0.000000 2.812182 3.123829 3.543752 6.539734 4.827713 0.977148 4.015884 3.459003 5.140111 5.960465 4.336036 4.560005 4.167776 4.805307 6.028647 5.642007 0.000000 3.136884 3.440700 3.975567 5.860595 4.242129 1.544749 4.215776 3.653102 4.780789 5.622347 4.322433 4.134492 3.579093 4.205572 5.452490 5.117618 0.977732 0.000000 3.882136 3.372131 4.685566 5.311047 3.402579 3.057198 2.788250 1.809765 4.333405 5.242969 3.180247 4.312169 2.809319 3.323917 4.517876 4.340665 2.832519 2.985314 0.000000 4.310322 3.838749 5.197569 4.495739 2.450009 3.461923 3.183507 2.262223 4.038976 4.989131 3.290096 4.030698 1.836550 2.398068 3.751837 3.713376 3.153254 2.993177 0.978557 0.000000 3.338815 3.058844 4.152862 5.697671 3.760341 2.183192 3.033914 2.166925 4.529386 5.434342 3.443108 4.293948 3.121160 3.736495 4.997878 4.735310 1.861424 2.127877 0.980178 1.542166 0.000000 4.191630 4.372937 5.103777 4.530929 3.358950 3.152504 4.800691 4.290108 4.280486 5.106218 4.532826 3.614209 2.738891 3.202531 4.371116 4.183803 2.809498 1.846069 3.705462 3.201385 3.221416 0.000000 5.030752 5.289914 5.906744 4.876544 3.666743 3.930630 5.760625 5.246077 5.039744 5.815758 5.459161 4.349735 3.248639 3.718463 4.878007 4.798083 3.501572 2.529452 4.555043 3.994463 4.065093 0.964757 0.000000 4.564275 4.536325 5.518949 3.889091 2.388674 3.567925 4.590272 3.980435 4.058714 4.948522 4.295246 3.594923 1.766534 2.297710 3.657022 3.628928 3.174968 2.318676 3.244104 2.543769 3.001221 0.984289 1.561820 0.000000 2.810319 3.054916 3.523941 4.616495 5.256365 3.222808 3.841116 3.949804 2.723577 3.190797 3.327315 1.740117 4.353739 4.255003 4.445783 3.707137 3.712186 3.197474 4.573770 4.369873 4.178396 2.792399 3.418009 3.248648 0.000000 1.847796 2.221156 2.555250 5.292769 5.583013 2.524167 3.347470 3.513126 2.998775 3.479740 3.046232 2.123909 4.652576 4.661580 4.973371 4.197080 3.203842 2.933672 4.259518 4.268334 3.778886 3.125039 3.861569 3.601172 0.978041 0.000000 3.145855 3.383901 3.981772 4.384069 4.508703 2.970975 4.055259 3.921088 3.104209 3.756078 3.612635 2.206380 3.657278 3.707672 4.226239 3.661100 3.210325 2.508592 4.145675 3.829806 3.702423 1.817219 2.456264 2.343033 0.979805 1.546860 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:2.6363,1.121,.1404;2.0462,1.3891,-.6047;3.4127,1.6923,.1025;-3.8451,.5012,.7078;-2.4303,-2.4788,-.6397;2.5362,-.7252,.0872;.7135,1.5835,-1.7578;.5447,.6273,-1.9148;-1.1489,2.1485,.2895;-1.3001,3.064,.5554;.0179,1.8539,-1.1257;-.5702,1.7509,.9878;-1.8591,-1.7275,-.4383;-2.4555,-.948,-.3218;-3.3249,.5397,-.1041;-2.5922,1.1697,.0868;2.2848,-1.6657,.0032;1.5529,-1.7799,.6413;.383,-1.171,-2.0369;-.4424,-1.3757,-1.5528;1.0921,-1.4056,-1.4021;-.0266,-1.7699,1.5969;-.252,-2.3813,2.3083;-.747,-1.8392,.9297;.5594,.9268,2.0236;1.365,1.0257,1.4779;.3278,-.0221,1.946; 0.8205572 0.6477996 0.5661361 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= 2.68D-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 -688.330795831922 -688.330795832 1 6.859667395844e+02 -2.849494475280e+03 8.641520139666e+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= 3.93D+01 1.21D+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= 1.53D+00 1.61D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.73D-02 1.38D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.97D-05 5.79D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 8.10D-08 2.36D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.05D-11 8.27D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.88D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.71D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.526 0.735 100.358 0.929 -0.806 95.709 95.108 1.780 93.418 0.207 -0.901 88.387 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4407.400S Fri Sep 30 21:21:06 2022 -19.13024 -19.12988 -19.12964 -19.12784 -19.12478 -19.11520 -19.11234 -19.11186 -19.11147 -1.02959 -1.02201 -1.02007 -1.01449 -1.00656 -1.00382 -0.99868 -0.99593 -0.98707 -0.54555 -0.54201 -0.53895 -0.53739 -0.53124 -0.52488 -0.52270 -0.52096 -0.51699 -0.44610 -0.42979 -0.41807 -0.40692 -0.40128 -0.39290 -0.38635 -0.38237 -0.36672 -0.33162 -0.32968 -0.32792 -0.32636 -0.32346 -0.31849 -0.31681 -0.31499 -0.31053 0.00452 0.03937 0.04478 0.05932 0.07386 0.08401 0.09413 0.10058 0.10601 0.11883 0.12267 0.13258 0.13904 0.14781 0.15063 0.15194 0.15721 0.16704 0.17827 0.18359 0.18616 0.19959 0.20186 0.20860 0.21291 0.21972 0.22205 0.23200 0.24047 0.24437 0.24593 0.25421 0.26005 0.26317 0.26715 0.27376 0.27739 0.28504 0.28753 0.29022 0.29298 0.29766 0.30294 0.31266 0.32991 0.34901 0.36748 0.44291 0.44442 0.45101 0.46331 0.46952 0.48087 0.50332 0.51232 0.52893 0.53652 0.54293 0.55151 0.56412 0.57031 0.57394 0.59031 0.59863 0.60758 0.61956 0.63645 0.64254 0.65035 0.67186 0.67497 0.68645 0.93366 0.94232 0.95303 0.96133 0.97104 0.99296 1.00636 1.01347 1.02572 1.03488 1.04228 1.04415 1.05248 1.05928 1.06033 1.06296 1.07266 1.08103 1.08434 1.08637 1.09151 1.10808 1.11614 1.12573 1.13636 1.14873 1.16368 1.20636 1.22737 1.24806 1.26164 1.28454 1.29772 1.30017 1.31636 1.32061 1.33120 1.34867 1.35455 1.37192 1.37736 1.38880 1.40198 1.42238 1.43509 1.44408 1.45044 1.46588 1.48267 1.49583 1.50355 1.54041 1.55333 1.56308 1.57861 1.59542 1.59884 1.61073 1.63718 1.64276 1.66494 1.67645 1.71253 1.72697 1.73228 1.74969 1.77562 1.77861 1.79840 1.80793 1.81844 1.83433 2.01989 2.04183 2.04789 2.05208 2.05867 2.15686 2.23078 2.25522 2.29010 2.31819 2.33589 2.34939 2.35636 2.37836 2.39150 2.40460 2.43177 2.47139 2.52502 2.55338 2.57423 2.58548 2.61174 2.67089 2.69211 2.70395 2.71220 2.71686 2.72492 2.75817 2.77399 2.78904 2.80232 2.82830 2.85300 2.86435 3.06956 3.07523 3.09042 3.09620 3.10019 3.10285 3.10646 3.11721 3.12880 3.13207 3.14367 3.15552 3.15996 3.16714 3.17089 3.19170 3.20920 3.21513 3.28346 3.30476 3.30920 3.32058 3.32860 3.33783 3.35541 3.36132 3.40348 3.68691 3.69265 3.70021 3.71396 3.72511 3.73232 3.74389 3.75422 3.78318 3.90486 3.91028 3.91455 3.91896 3.93318 3.94021 3.94640 3.95924 3.96042 4.99831 5.00362 5.02056 5.02375 5.02888 5.03584 5.04996 5.07345 5.08401 5.35245 5.38716 5.39362 5.44157 5.44293 5.45298 5.47448 5.52268 5.54196 5.65153 5.65958 5.66358 5.66714 5.67789 5.68105 5.74163 5.76243 5.79146 49.87501 49.90902 49.91554 49.91837 49.92334 49.92829 49.93935 49.94446 49.97982 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 -0.780523 0.401850 0.359570 0.320251 0.347367 0.386631 -0.785828 0.403708 -0.752683 0.337901 0.384536 0.413470 -0.773176 0.435011 -0.745485 0.423690 -0.751625 0.377814 -0.780836 0.394685 0.366160 -0.755123 0.352615 0.402795 -0.746425 0.373403 0.390247 -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 -0.019102 0.002415 -0.001311 0.009201 -0.001544 0.012820 -0.019990 0.000287 0.017225 -0.00000 -2.18194422e+00 1.54413701e-01 2.64481328e+00 1.02526378e+02 7.34999576e-01 1.00357786e+02 9.29410819e-01 -8.06431332e-01 9.57087127e+01 -0.0013 -0.0009 0.0003 5.6992 10.9213 12.6197 35.7838 54.5205 58.4001 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 35.7650 54.4655 58.3448 62.8919 66.9779 73.4956 78.0086 105.2500 160.9596 174.1874 174.7675 186.1923 190.5442 191.2028 206.5321 210.7239 221.2942 222.8202 226.2886 235.4286 253.7821 262.2771 265.1651 273.0505 274.3707 289.2857 403.5684 416.4773 441.8417 456.6790 484.7430 499.2026 537.5488 547.4415 564.7689 577.2566 630.6445 662.0538 689.8662 694.8548 716.5922 741.5410 753.4126 765.2533 801.0052 818.0461 866.7944 920.2670 1596.5558 1598.2712 1604.9188 1617.4991 1627.8530 1631.1539 1645.5356 1650.3133 1656.9786 3266.2250 3300.4320 3324.7644 3398.0680 3411.7143 3420.0335 3483.6354 3505.0362 3536.2879 3543.9529 3549.6208 3553.0176 3580.3382 3826.6822 3829.1386 3831.4634 3835.6131 3836.2914 5.4930 6.6029 6.4858 6.6991 6.5162 6.7519 6.5753 7.6317 1.7008 3.3769 4.5007 4.0857 4.3973 7.3101 5.1291 4.3631 5.6532 1.9860 4.2568 5.0011 1.3686 2.4920 1.3035 3.8123 1.4482 1.4920 1.0696 1.0797 1.0674 1.0920 1.0662 1.0335 1.0352 1.0361 1.0377 1.0372 1.0576 1.0442 1.0302 1.0507 1.0569 1.0529 1.0430 1.0454 1.0488 1.0348 1.0326 1.0283 1.0743 1.0761 1.0766 1.0730 1.0708 1.0722 1.0696 1.0693 1.0688 1.0664 1.0666 1.0650 1.0653 1.0640 1.0643 1.0581 1.0554 1.0652 1.0773 1.0693 1.0608 1.0826 1.0664 1.0669 1.0670 1.0672 1.0677 0.0041 0.0115 0.0130 0.0156 0.0172 0.0215 0.0236 0.0498 0.0260 0.0604 0.0810 0.0835 0.0941 0.1575 0.1289 0.1142 0.1631 0.0581 0.1284 0.1633 0.0519 0.1010 0.0540 0.1675 0.0642 0.0736 0.1026 0.1103 0.1228 0.1342 0.1476 0.1517 0.1762 0.1829 0.1950 0.2036 0.2478 0.2697 0.2889 0.2989 0.3198 0.3411 0.3488 0.3607 0.3965 0.4080 0.4571 0.5131 1.6134 1.6195 1.6339 1.6540 1.6718 1.6808 1.7064 1.7159 1.7289 6.7032 6.8453 6.9361 7.2472 7.2966 7.3348 7.5655 7.6389 7.8480 7.9721 7.9378 7.8899 8.1764 9.2009 9.2168 9.2285 9.2509 9.2583 2.8946 3.3971 1.1530 1.3175 2.0913 1.8143 3.0268 1.2446 35.5824 17.7349 4.9546 15.0090 3.5141 34.5291 18.8634 99.8144 72.9252 91.2115 71.1818 14.9499 213.6883 23.3803 341.1188 19.7698 53.7772 186.6707 56.1154 109.3712 87.0819 144.7915 132.5848 53.7907 8.3679 181.2846 49.4343 13.3608 242.1067 194.8704 88.8727 539.6603 520.5777 487.2071 370.8020 313.7697 78.2551 142.3156 102.9158 89.0691 100.3629 284.5933 138.9044 50.0121 8.0426 251.9807 33.8603 114.3266 109.1636 675.2764 1821.9681 1307.6756 1596.0212 659.0906 1151.6619 1094.1476 457.9854 245.3034 760.8831 468.9360 900.0654 1520.6178 118.3778 129.1160 129.0540 126.7876 152.9363 0.04 -0.03 0.07 0.09 -0.01 0.03 0.05 -0.04 0.13 0.20 -0.18 0.58 0.02 0.04 -0.14 0.01 -0.02 0.05 0.15 0.01 -0.04 0.15 0.01 -0.05 -0.02 -0.01 -0.19 -0.02 0.00 -0.23 0.11 0.02 -0.10 -0.04 0.02 -0.16 -0.00 0.05 -0.12 -0.04 -0.00 0.05 -0.09 -0.08 0.40 -0.07 -0.05 0.19 -0.00 -0.02 0.04 -0.03 -0.00 0.01 0.08 0.02 -0.03 0.06 0.06 -0.05 0.05 0.00 0.00 -0.07 0.02 -0.06 -0.10 0.03 -0.07 -0.04 0.01 -0.09 -0.10 0.04 -0.08 -0.06 0.02 -0.03 -0.10 0.04 -0.07 0.01 -0.08 0.11 0.08 -0.01 0.08 0.02 -0.09 0.24 -0.11 0.14 -0.10 0.06 0.01 0.20 0.04 -0.08 -0.08 0.16 0.11 0.01 0.08 0.12 0.01 -0.06 0.06 -0.18 -0.08 0.03 -0.10 0.12 0.17 -0.06 -0.12 -0.01 -0.17 0.03 0.02 0.26 0.00 0.01 0.18 -0.06 0.02 -0.08 -0.07 0.05 -0.13 0.05 -0.07 -0.16 0.11 -0.14 -0.10 -0.13 0.14 0.06 -0.09 0.13 0.13 -0.07 0.07 -0.02 0.20 -0.15 0.07 0.23 -0.13 0.10 0.13 -0.10 0.15 -0.20 -0.04 -0.12 -0.14 -0.03 -0.04 -0.09 -0.07 -0.04 0.08 -0.12 0.10 0.07 -0.10 0.11 0.14 -0.21 0.02 0.02 -0.18 -0.05 0.12 -0.16 0.10 -0.06 -0.10 -0.15 0.09 -0.00 0.14 0.02 0.03 0.01 -0.05 -0.02 0.01 -0.14 -0.01 -0.08 0.05 -0.01 0.10 -0.02 0.10 0.06 0.09 -0.11 -0.02 0.05 -0.14 -0.03 0.04 -0.16 -0.03 0.02 -0.14 -0.02 -0.18 -0.07 -0.19 -0.14 -0.00 -0.13 -0.09 0.04 -0.20 -0.08 0.00 -0.19 -0.09 -0.00 -0.21 -0.02 0.24 0.09 0.04 0.21 0.08 0.02 0.14 0.06 0.03 0.23 0.11 0.04 0.17 0.12 -0.00 0.24 0.12 -0.04 0.01 -0.09 0.01 0.08 -0.10 -0.00 -0.04 -0.01 0.28 -0.08 0.04 -0.05 -0.18 -0.08 -0.16 0.03 0.09 0.02 0.19 -0.13 -0.02 0.19 -0.06 0.12 0.11 -0.03 0.02 0.06 0.10 0.07 0.23 -0.09 0.09 0.04 -0.05 0.01 -0.25 -0.01 0.09 -0.19 0.00 0.27 -0.12 0.03 0.24 -0.07 -0.02 -0.17 0.03 0.10 -0.16 0.03 0.11 -0.06 0.19 0.05 -0.06 0.06 -0.01 -0.08 0.15 0.06 -0.15 -0.08 0.13 -0.13 -0.07 0.15 -0.11 -0.18 0.09 0.01 -0.07 -0.06 -0.00 -0.12 -0.09 -0.05 -0.06 -0.02 -0.21 0.10 0.17 -0.14 -0.01 0.08 -0.20 0.09 0.15 0.26 0.09 0.11 -0.06 0.03 0.08 -0.06 0.09 -0.06 -0.03 -0.16 -0.07 -0.06 -0.15 -0.07 0.14 0.16 -0.04 0.20 0.19 -0.09 -0.02 -0.12 -0.07 0.02 0.12 0.03 0.04 -0.03 0.01 0.13 0.04 0.04 0.22 0.08 0.08 0.19 0.12 0.02 -0.01 0.09 -0.13 0.02 0.00 -0.11 -0.04 -0.18 -0.14 -0.02 -0.15 -0.11 -0.02 -0.10 -0.13 0.07 -0.06 -0.03 0.11 -0.11 -0.06 0.06 -0.06 -0.02 -0.17 -0.01 0.15 -0.16 0.04 0.18 -0.14 -0.01 0.09 -0.09 -0.22 -0.10 -0.13 -0.13 -0.03 -0.13 -0.16 -0.04 0.11 -0.09 0.03 0.11 0.06 -0.09 0.08 -0.23 -0.02 -0.19 0.03 0.06 -0.14 0.01 0.10 -0.14 0.28 0.09 -0.13 0.26 0.16 -0.18 0.05 0.06 -0.11 0.22 0.04 0.13 0.04 -0.07 0.15 0.05 -0.04 0.11 -0.01 0.03 0.01 0.10 0.05 0.11 -0.25 0.05 0.07 -0.19 0.02 0.14 0.02 0.02 0.14 -0.02 -0.00 0.14 -0.05 0.00 0.05 0.03 -0.01 0.01 0.06 0.01 0.08 0.01 -0.03 -0.12 0.09 -0.09 -0.12 0.03 -0.10 -0.13 0.08 -0.05 -0.17 -0.06 -0.06 -0.10 -0.01 -0.09 -0.12 -0.13 -0.01 -0.06 -0.01 0.02 0.35 0.17 -0.04 -0.15 -0.04 0.02 -0.06 0.08 -0.18 0.04 0.06 -0.20 0.05 -0.17 -0.03 0.09 -0.15 -0.08 -0.04 -0.04 -0.11 0.02 -0.15 0.01 0.24 0.24 0.03 0.12 0.15 0.02 -0.09 0.03 0.00 -0.06 -0.00 0.01 -0.11 -0.05 0.02 -0.08 -0.08 0.05 0.12 0.06 -0.15 0.10 0.16 -0.14 0.08 0.04 -0.11 -0.00 -0.05 0.24 -0.08 -0.11 0.16 0.04 0.06 0.18 0.02 -0.05 0.12 -0.03 -0.08 0.04 0.02 -0.06 0.21 -0.22 -0.11 0.03 -0.11 -0.05 -0.02 -0.16 -0.19 0.10 0.01 0.06 -0.00 -0.14 -0.10 0.01 0.10 -0.13 -0.05 -0.02 0.13 -0.20 0.01 0.11 -0.11 0.13 -0.14 -0.07 0.03 -0.13 -0.18 0.04 0.10 -0.12 0.07 -0.02 0.04 -0.14 -0.09 -0.03 -0.14 -0.09 -0.02 -0.00 -0.01 -0.01 0.07 -0.08 -0.03 0.18 -0.16 0.00 0.12 -0.12 -0.06 -0.03 0.13 0.18 -0.02 0.06 0.16 -0.00 0.04 0.10 0.07 0.15 -0.18 0.14 0.12 -0.18 0.05 0.10 -0.14 0.03 0.11 0.27 -0.02 0.11 0.19 -0.01 0.13 0.16 -0.04 0.08 0.07 -0.03 0.07 0.05 -0.41 0.62 0.55 0.01 -0.00 -0.01 0.01 0.00 0.02 0.07 -0.17 0.04 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.03 0.01 -0.00 -0.03 0.03 -0.01 -0.00 -0.01 0.04 -0.03 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.02 -0.00 -0.00 0.02 -0.01 0.01 -0.03 -0.13 0.01 -0.05 -0.06 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 -0.02 -0.03 -0.03 -0.00 0.02 -0.00 0.01 0.00 -0.01 -0.01 0.02 -0.00 0.08 0.02 -0.09 0.04 -0.02 -0.17 0.05 0.02 -0.04 -0.01 -0.04 0.01 0.01 0.03 0.02 0.01 -0.06 0.06 0.01 0.10 -0.02 -0.06 -0.08 0.50 0.06 0.04 -0.05 -0.02 0.09 0.01 0.02 0.10 -0.04 0.04 -0.10 0.05 0.03 -0.13 0.13 -0.01 0.02 0.05 0.04 -0.17 0.03 -0.02 -0.02 0.13 -0.01 0.00 0.10 0.07 0.03 0.01 0.09 0.00 0.03 0.09 0.03 -0.04 0.09 0.03 -0.04 0.08 -0.05 -0.08 0.09 -0.06 -0.08 0.08 -0.01 -0.07 -0.09 0.19 -0.02 -0.27 0.45 0.15 -0.09 0.17 -0.04 -0.12 -0.13 -0.11 -0.08 -0.11 -0.03 -0.12 -0.14 -0.15 0.02 -0.01 0.02 0.09 0.07 -0.00 0.04 -0.03 0.13 -0.22 0.13 -0.04 -0.18 -0.20 0.42 -0.05 -0.03 0.06 0.04 0.15 -0.10 0.10 0.15 -0.12 -0.04 0.13 0.05 -0.02 0.13 0.08 0.04 0.09 -0.08 -0.03 0.12 0.02 -0.11 -0.16 0.09 -0.08 -0.15 0.08 -0.15 0.06 0.00 -0.15 0.04 0.02 -0.07 -0.02 0.04 -0.11 -0.01 0.00 0.20 -0.11 -0.15 0.18 -0.12 -0.22 0.15 -0.04 -0.06 0.04 -0.07 -0.03 0.17 -0.22 -0.11 0.00 -0.07 0.00 0.08 0.04 0.06 0.04 0.03 0.00 0.06 0.05 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.00 -0.12 0.14 0.19 -0.04 -0.01 0.05 -0.07 -0.03 -0.38 0.14 0.03 -0.15 0.03 -0.03 -0.04 0.03 -0.04 0.01 0.01 0.07 0.03 0.04 0.06 0.07 0.04 0.00 -0.06 0.01 0.03 0.00 -0.07 -0.10 -0.13 -0.05 -0.10 -0.13 -0.11 0.06 0.01 -0.09 0.02 0.01 0.15 0.03 -0.21 0.29 -0.06 -0.09 0.06 0.00 0.06 0.06 -0.03 0.06 0.08 0.00 0.03 -0.08 -0.00 0.25 -0.28 0.24 0.40 -0.02 -0.06 0.22 0.04 -0.02 0.01 0.01 -0.06 -0.05 -0.00 -0.01 0.05 -0.03 -0.01 -0.07 -0.18 -0.00 0.04 -0.14 0.13 -0.09 0.08 0.18 0.07 -0.13 -0.05 0.02 -0.00 -0.00 -0.01 -0.14 0.05 0.28 -0.07 0.06 0.14 0.12 -0.11 -0.19 0.32 0.02 -0.52 -0.18 -0.07 0.31 0.05 0.00 -0.06 -0.06 -0.09 -0.01 -0.01 -0.06 -0.00 0.00 0.11 0.02 0.07 0.06 -0.06 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.10 0.04 -0.04 0.10 -0.02 -0.09 0.08 0.04 -0.01 0.02 -0.06 0.05 0.10 -0.15 0.01 0.02 -0.09 0.06 -0.01 0.07 -0.03 0.00 0.03 -0.03 -0.00 0.07 0.04 0.06 0.04 -0.01 0.03 0.04 0.01 0.08 0.01 -0.09 0.01 -0.03 0.03 -0.00 0.02 -0.18 0.13 -0.02 0.07 0.00 0.16 0.03 -0.08 0.21 -0.12 0.02 0.03 -0.04 0.03 0.04 -0.07 -0.00 0.12 0.06 -0.02 0.04 -0.01 -0.01 -0.01 -0.06 -0.01 -0.01 -0.05 -0.04 -0.00 -0.00 -0.04 -0.00 -0.02 0.31 -0.08 0.25 0.18 -0.03 0.09 -0.31 -0.10 -0.30 -0.26 -0.04 -0.16 -0.26 -0.10 -0.39 -0.02 -0.04 0.11 -0.08 0.01 0.13 0.01 -0.05 0.09 -0.01 0.00 0.05 -0.00 0.01 0.07 0.00 -0.00 0.06 0.24 0.20 -0.07 0.06 0.06 0.03 0.07 0.43 -0.22 -0.03 -0.04 0.00 0.08 -0.05 0.21 0.14 -0.25 -0.05 -0.11 -0.01 -0.03 -0.04 -0.03 0.03 0.04 0.09 -0.10 0.17 0.15 -0.24 -0.08 -0.03 0.01 -0.08 0.10 -0.01 0.04 0.01 0.06 0.00 -0.01 0.05 -0.04 -0.07 -0.01 -0.09 -0.01 -0.06 -0.02 -0.20 -0.08 -0.01 -0.11 -0.05 0.04 0.05 0.04 0.05 0.02 0.03 0.05 -0.02 0.01 -0.09 0.03 -0.02 -0.20 0.12 0.02 -0.08 0.06 -0.05 -0.10 -0.12 0.21 -0.08 -0.03 0.26 -0.09 -0.11 0.05 -0.16 -0.07 -0.06 -0.20 -0.09 -0.06 -0.30 0.12 0.08 -0.18 -0.06 -0.04 0.15 -0.14 0.37 -0.00 0.10 0.01 0.10 -0.12 0.11 -0.00 -0.10 0.05 0.07 0.17 -0.06 0.28 0.23 -0.15 0.04 -0.04 0.02 0.02 0.14 -0.06 0.08 -0.00 0.08 -0.02 -0.08 0.06 -0.13 -0.11 -0.02 -0.21 -0.03 -0.05 0.06 0.08 0.05 0.02 0.07 0.00 -0.02 0.11 -0.04 -0.01 0.05 -0.05 -0.02 0.07 -0.07 -0.07 0.05 -0.08 -0.17 0.13 -0.04 -0.06 0.10 -0.11 0.13 -0.12 0.03 0.05 -0.13 -0.09 0.03 -0.09 -0.04 -0.00 0.09 -0.08 -0.08 -0.10 -0.11 -0.01 0.09 -0.32 -0.09 0.24 0.00 -0.06 -0.15 0.04 0.01 -0.09 0.05 0.11 -0.24 -0.04 0.03 -0.24 -0.05 -0.01 -0.07 0.12 -0.05 -0.11 0.24 0.10 -0.17 -0.09 -0.00 -0.14 0.09 -0.02 -0.16 -0.03 0.01 -0.16 -0.01 -0.04 0.17 0.03 0.04 0.08 0.08 -0.00 -0.09 0.11 -0.07 -0.01 0.06 0.02 0.26 -0.12 -0.00 0.12 -0.21 -0.02 0.10 -0.14 0.11 0.07 0.04 0.26 -0.01 0.03 0.09 -0.05 0.07 -0.15 -0.00 -0.03 -0.12 0.05 0.04 -0.07 -0.03 -0.01 0.08 -0.13 -0.13 0.01 -0.05 -0.04 -0.38 0.55 0.46 0.04 0.01 0.00 -0.04 0.04 -0.02 0.13 0.06 -0.01 0.03 -0.00 -0.01 0.01 0.00 -0.03 -0.03 -0.02 0.01 -0.12 -0.04 0.02 0.03 -0.00 -0.02 -0.07 -0.00 0.04 -0.02 0.02 0.01 0.00 0.03 0.01 0.04 0.01 0.00 0.04 0.01 -0.00 0.01 0.09 0.01 -0.00 0.18 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.04 0.00 -0.01 0.01 0.01 0.18 -0.26 -0.16 -0.00 -0.01 0.00 -0.07 0.00 0.09 -0.13 -0.07 -0.02 -0.12 0.01 0.15 -0.10 0.10 -0.10 -0.14 0.02 -0.11 -0.01 -0.03 -0.30 0.07 0.04 -0.05 -0.18 0.09 0.33 -0.01 -0.03 -0.06 0.15 -0.04 0.06 0.11 -0.02 0.00 -0.15 -0.05 -0.01 -0.42 -0.11 0.05 0.06 -0.00 -0.06 -0.10 0.05 0.01 -0.09 0.08 0.09 -0.03 0.15 0.10 0.16 -0.04 0.00 0.15 -0.01 0.01 0.10 -0.06 -0.06 0.09 -0.13 -0.08 0.07 0.03 -0.04 0.07 0.03 -0.05 0.07 -0.03 -0.07 -0.15 -0.15 0.00 -0.32 -0.11 -0.01 -0.14 -0.00 -0.03 0.05 0.11 0.06 0.01 0.12 -0.01 0.05 0.12 0.07 -0.14 0.12 -0.20 -0.20 0.11 -0.17 -0.12 0.09 -0.28 0.05 -0.10 0.05 0.08 0.05 -0.43 -0.11 -0.08 -0.11 0.23 0.14 0.14 0.15 0.17 0.05 0.05 0.02 0.04 -0.04 -0.04 0.20 0.16 0.16 0.06 -0.01 -0.07 0.05 0.02 -0.00 -0.05 -0.00 -0.02 -0.08 -0.05 -0.01 -0.01 -0.03 -0.03 -0.02 -0.10 -0.09 -0.02 -0.07 -0.03 0.03 -0.01 -0.20 0.08 -0.02 -0.07 0.12 -0.02 -0.16 0.10 0.10 0.10 0.00 0.20 0.09 0.04 0.07 -0.00 0.04 -0.09 -0.07 0.03 -0.12 -0.02 -0.01 -0.05 -0.08 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.03 0.02 0.27 -0.19 0.16 -0.09 -0.16 0.80 -0.02 0.00 0.01 0.00 0.01 0.01 -0.03 0.01 0.04 -0.02 0.00 -0.03 -0.20 -0.07 0.11 0.00 0.06 -0.02 -0.04 -0.02 -0.03 0.02 0.00 -0.11 0.05 0.02 -0.10 -0.01 0.05 -0.01 0.04 0.01 -0.06 -0.02 0.00 0.00 0.03 -0.03 0.05 -0.03 -0.01 0.04 -0.05 -0.12 -0.05 -0.06 0.00 0.07 0.05 -0.01 0.03 -0.14 0.07 0.04 0.08 0.12 -0.02 0.01 -0.02 0.02 0.00 -0.01 0.01 0.04 -0.03 0.03 0.01 0.01 -0.03 0.04 0.02 -0.05 0.00 0.02 0.01 -0.36 0.15 -0.18 0.10 -0.15 0.48 0.01 0.00 -0.02 0.03 0.02 -0.02 0.04 0.02 -0.02 0.13 -0.03 0.12 0.45 0.09 -0.09 0.08 -0.03 0.07 0.14 -0.03 0.13 0.06 0.02 -0.05 -0.02 -0.06 0.05 -0.05 -0.06 0.01 -0.10 -0.04 0.11 0.02 -0.00 -0.03 0.04 -0.03 -0.02 -0.03 -0.02 0.05 -0.04 -0.04 0.03 -0.03 -0.02 0.04 -0.06 -0.09 -0.01 -0.15 -0.20 -0.13 -0.00 0.04 -0.08 -0.10 0.15 -0.06 -0.07 0.09 -0.03 -0.09 0.14 0.04 0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.09 0.12 0.10 -0.18 0.20 -0.11 0.03 -0.00 -0.11 -0.05 0.02 0.06 0.01 0.01 -0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.04 0.03 -0.11 0.00 -0.02 0.00 -0.02 0.04 0.03 0.00 -0.01 -0.01 -0.01 -0.03 0.04 0.02 0.00 0.02 0.00 0.02 0.05 -0.04 0.02 0.02 0.04 -0.06 0.09 -0.00 -0.00 -0.01 -0.02 0.03 -0.03 -0.03 0.01 0.03 0.07 -0.07 -0.05 -0.44 0.65 0.41 0.04 -0.01 -0.02 -0.00 0.02 0.03 -0.02 0.07 0.02 -0.01 0.03 -0.09 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 0.11 0.21 0.14 0.40 -0.18 -0.22 0.01 0.01 -0.03 -0.00 0.02 0.01 -0.04 0.02 0.04 -0.03 -0.03 -0.03 -0.46 -0.17 0.20 -0.00 0.08 -0.03 -0.03 0.00 -0.02 0.25 -0.14 0.07 0.15 -0.23 -0.01 -0.06 0.21 0.03 0.09 0.06 -0.04 0.03 0.01 -0.03 -0.01 0.01 -0.07 -0.06 -0.04 0.05 -0.01 -0.06 0.13 0.00 -0.02 -0.01 -0.15 -0.04 -0.11 -0.16 -0.04 -0.12 -0.10 -0.09 -0.16 0.03 0.05 0.02 0.02 0.04 0.01 -0.01 0.06 -0.02 -0.01 0.01 0.01 -0.01 0.02 0.01 0.03 -0.05 -0.03 -0.54 0.64 -0.31 0.06 -0.09 0.15 0.01 -0.01 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 -0.07 0.00 -0.05 -0.04 0.02 -0.08 -0.02 0.02 -0.02 -0.06 0.02 -0.06 0.02 -0.00 -0.07 -0.04 -0.08 0.12 0.06 0.00 0.05 0.01 0.04 0.10 0.00 -0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.02 -0.02 0.03 0.01 0.05 0.04 0.13 -0.17 -0.11 0.05 0.03 -0.01 0.03 -0.06 0.01 0.02 -0.07 -0.01 0.03 -0.06 0.03 -0.01 0.01 -0.00 0.03 0.03 -0.02 0.02 -0.04 0.03 0.14 -0.25 0.05 -0.07 0.03 0.04 -0.01 0.00 -0.02 0.04 0.02 -0.02 0.09 0.02 -0.07 -0.13 -0.03 0.04 0.64 0.26 -0.55 0.01 -0.10 0.01 -0.07 0.05 0.03 0.03 -0.04 0.00 0.13 0.04 -0.05 0.03 0.06 -0.00 -0.06 0.15 0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.02 -0.02 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.05 -0.03 -0.03 -0.01 -0.02 -0.01 0.02 -0.03 0.01 -0.01 -0.02 -0.03 -0.00 -0.02 -0.01 -0.01 0.03 -0.04 0.32 0.34 -0.17 0.21 -0.25 0.44 0.16 0.16 0.11 0.16 -0.11 -0.02 -0.16 0.05 -0.05 -0.01 -0.02 0.01 0.10 -0.06 0.10 0.00 0.00 0.02 -0.12 0.04 -0.18 0.07 -0.09 0.13 -0.06 0.14 0.14 -0.01 0.01 0.00 -0.15 -0.10 -0.01 -0.00 -0.01 -0.00 0.10 -0.07 -0.19 0.01 -0.01 0.00 0.01 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.07 0.00 -0.01 -0.08 -0.02 0.01 0.00 0.00 -0.05 -0.03 -0.04 0.03 0.07 -0.02 -0.00 -0.01 0.01 -0.10 -0.07 -0.16 -0.08 0.01 0.05 -0.01 0.01 -0.02 0.18 0.21 -0.09 0.12 -0.14 0.26 -0.30 -0.30 -0.20 -0.33 0.24 0.04 -0.09 0.02 -0.05 -0.01 -0.01 0.01 0.00 -0.04 0.12 0.02 -0.00 -0.03 -0.12 -0.06 0.09 0.04 0.04 0.04 0.01 -0.02 -0.03 0.03 -0.02 -0.00 0.31 0.20 0.02 -0.00 0.01 0.01 -0.15 0.08 0.37 0.01 -0.01 0.00 -0.02 -0.02 -0.03 -0.00 0.01 0.00 0.01 -0.10 -0.03 0.01 -0.05 -0.03 -0.01 0.00 -0.01 0.11 0.06 0.08 -0.04 -0.13 0.04 -0.00 0.00 0.01 -0.04 -0.02 -0.06 -0.05 0.02 -0.00 0.00 -0.00 0.02 -0.08 -0.13 0.03 -0.05 0.06 -0.15 -0.07 -0.12 -0.05 0.01 -0.02 0.06 0.08 -0.02 0.01 0.01 0.01 -0.01 0.02 0.03 -0.11 0.03 -0.01 0.03 -0.46 0.05 -0.47 0.02 -0.09 0.05 0.04 0.48 0.29 0.00 0.01 -0.01 -0.01 -0.00 -0.03 -0.01 0.01 -0.00 0.06 -0.12 0.17 -0.00 0.00 -0.00 -0.02 0.06 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 0.04 0.01 -0.00 -0.00 0.00 0.14 0.02 0.06 -0.06 -0.09 0.07 0.00 -0.02 -0.02 -0.01 -0.05 -0.03 -0.13 0.02 -0.14 0.00 0.00 -0.00 -0.02 0.01 0.02 -0.00 0.01 -0.01 -0.17 -0.39 -0.15 0.24 -0.17 -0.13 -0.05 0.01 0.06 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.04 -0.01 0.01 -0.03 -0.00 -0.03 0.04 0.02 -0.05 -0.03 -0.01 0.03 -0.20 -0.12 -0.14 0.03 0.04 0.00 -0.02 -0.03 0.41 -0.01 0.00 -0.00 0.08 -0.11 0.08 0.00 -0.00 -0.01 -0.02 0.08 -0.02 -0.03 0.01 0.04 0.03 0.01 0.02 -0.36 -0.15 -0.24 0.20 0.29 -0.20 -0.00 -0.00 -0.01 0.01 -0.10 -0.00 -0.02 -0.01 0.14 -0.00 -0.00 -0.01 0.02 0.06 0.00 0.01 -0.01 0.07 -0.06 -0.19 -0.06 0.33 -0.27 0.11 -0.04 0.01 -0.03 -0.00 -0.00 0.00 0.01 -0.01 0.04 -0.01 0.00 -0.02 0.10 -0.01 0.09 -0.02 0.02 -0.03 0.02 -0.09 -0.09 -0.02 0.03 -0.01 -0.29 -0.16 -0.16 0.02 0.02 0.00 0.02 -0.04 0.20 0.01 -0.00 0.01 -0.16 0.06 -0.17 -0.00 -0.00 -0.00 0.10 0.04 0.19 0.13 -0.04 -0.17 -0.01 -0.02 -0.02 0.33 0.13 0.22 -0.28 -0.08 0.29 -0.00 0.00 0.01 0.01 0.11 0.06 0.07 -0.01 -0.09 -0.01 0.00 0.01 0.01 0.08 0.02 0.05 -0.08 0.02 -0.00 -0.04 -0.01 0.06 -0.04 0.00 0.39 -0.08 -0.53 -0.00 0.00 0.00 0.07 -0.02 0.04 -0.00 0.00 -0.00 0.02 -0.01 0.04 -0.03 -0.02 -0.02 0.01 -0.02 -0.03 -0.00 0.00 0.00 -0.05 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.01 -0.02 0.01 0.06 0.61 0.22 0.01 0.00 -0.00 -0.10 0.08 -0.15 -0.13 -0.13 0.11 -0.00 -0.02 -0.01 -0.03 0.05 0.04 0.01 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.06 -0.02 -0.05 0.01 0.05 -0.00 -0.01 -0.01 0.06 0.01 -0.05 -0.01 0.00 0.09 -0.02 -0.06 -0.02 0.04 -0.03 -0.01 -0.02 0.00 0.05 -0.01 0.00 0.00 0.09 0.01 -0.12 0.01 0.01 -0.01 -0.03 -0.01 0.03 0.01 -0.16 0.09 -0.11 -0.04 0.06 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 -0.00 -0.01 0.01 0.04 0.01 0.00 -0.01 0.14 -0.10 0.12 0.01 -0.01 0.00 -0.19 0.13 -0.28 -0.24 0.04 0.31 -0.02 0.01 0.01 0.10 -0.07 -0.02 -0.02 -0.05 0.01 -0.01 -0.02 0.01 -0.03 0.52 0.08 0.39 -0.09 -0.33 -0.01 -0.00 0.00 0.09 -0.09 -0.11 -0.00 -0.01 0.03 -0.02 0.02 -0.01 -0.05 0.04 -0.04 0.16 -0.04 -0.10 0.00 -0.00 -0.01 -0.15 0.01 0.09 0.01 -0.00 0.00 -0.03 0.01 -0.08 0.18 0.11 0.14 -0.14 0.01 0.13 -0.01 -0.01 0.00 0.04 0.04 -0.03 -0.00 -0.00 0.00 -0.02 0.03 -0.01 -0.02 -0.00 0.01 -0.11 0.23 -0.05 -0.01 0.01 -0.00 0.20 -0.17 0.29 0.26 0.01 -0.31 0.01 -0.00 0.02 -0.22 -0.07 -0.11 0.10 0.17 -0.10 -0.01 -0.02 0.00 -0.08 0.38 -0.03 0.32 -0.09 -0.15 -0.01 0.02 0.01 0.19 -0.23 -0.24 0.05 -0.06 -0.02 -0.02 -0.03 -0.01 0.09 -0.05 -0.02 0.30 -0.11 0.27 -0.00 -0.01 0.00 -0.31 0.06 -0.04 -0.01 -0.00 -0.01 0.06 -0.01 0.04 0.26 0.13 0.23 -0.12 -0.08 0.03 -0.00 0.01 0.00 -0.06 -0.03 -0.05 0.01 0.00 0.00 -0.02 0.03 0.02 -0.00 -0.00 -0.01 0.03 0.02 0.04 0.01 -0.01 -0.01 -0.04 -0.12 -0.13 -0.06 0.37 0.21 -0.00 -0.00 -0.01 0.08 0.05 0.06 -0.08 -0.03 0.07 0.01 0.01 0.01 -0.15 -0.11 -0.26 -0.10 0.02 0.15 0.00 -0.01 -0.00 -0.05 0.02 0.05 -0.04 0.05 -0.01 0.01 0.02 0.01 0.07 -0.02 -0.05 -0.13 0.05 -0.06 0.01 -0.01 -0.02 -0.27 -0.06 0.54 -0.01 -0.02 0.02 0.04 0.04 -0.16 0.13 0.55 -0.12 0.10 0.10 -0.00 -0.00 0.01 0.01 -0.06 -0.02 -0.03 -0.00 -0.00 -0.00 0.05 -0.06 0.01 0.01 0.00 -0.00 0.06 -0.07 0.05 0.02 0.01 -0.01 -0.08 -0.21 -0.26 -0.11 -0.16 0.07 -0.00 0.00 0.00 0.05 -0.02 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 -0.00 0.07 0.05 0.11 0.00 0.00 -0.12 -0.02 0.00 -0.03 0.03 0.27 0.04 0.09 -0.13 0.20 0.02 0.03 0.01 -0.01 0.01 -0.00 0.29 -0.11 0.20 0.01 -0.02 0.02 -0.10 0.03 -0.11 -0.01 -0.01 0.01 0.01 0.01 -0.04 -0.22 0.08 -0.29 0.25 0.10 -0.14 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.00 0.06 -0.08 0.01 -0.01 -0.01 -0.01 0.03 0.06 0.05 -0.01 -0.01 -0.01 0.08 -0.11 0.10 0.09 0.46 0.06 -0.00 0.00 0.01 -0.02 -0.03 -0.03 0.08 -0.06 -0.07 -0.01 -0.00 0.00 0.19 0.03 0.31 -0.03 0.02 -0.21 0.00 -0.00 -0.00 -0.05 0.11 0.08 0.02 -0.02 0.02 -0.03 0.10 -0.00 -0.03 0.05 -0.09 -0.02 0.01 -0.04 0.01 -0.00 0.01 0.03 0.01 -0.10 0.01 0.00 0.01 -0.05 0.01 -0.07 -0.13 -0.06 -0.12 -0.02 0.04 0.05 0.01 -0.01 0.01 0.06 0.07 -0.30 -0.00 -0.01 0.01 0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.18 0.07 -0.20 0.00 0.01 0.01 -0.05 -0.35 -0.23 -0.07 0.10 0.12 0.01 -0.02 -0.01 -0.05 0.01 -0.01 -0.29 0.46 0.27 -0.01 -0.00 -0.02 0.01 0.00 0.02 0.21 -0.08 0.28 -0.01 0.00 -0.00 0.08 -0.10 -0.11 -0.04 0.06 0.06 -0.00 0.03 0.00 0.03 -0.01 -0.03 -0.22 0.08 -0.25 -0.00 0.00 -0.01 -0.11 0.06 -0.24 -0.02 0.01 -0.01 0.00 -0.01 0.06 0.30 -0.19 0.42 0.14 0.01 -0.13 -0.00 0.01 0.01 -0.02 0.01 -0.07 -0.00 -0.00 0.00 0.04 -0.05 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.31 -0.09 0.02 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.03 -0.03 -0.03 -0.00 0.00 -0.01 0.30 -0.12 0.43 -0.09 0.03 -0.11 -0.02 -0.00 -0.01 0.03 -0.01 -0.05 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.08 0.04 0.02 0.32 -0.11 0.35 -0.01 0.01 -0.02 0.21 -0.09 0.32 -0.01 0.00 -0.00 -0.04 0.00 -0.02 0.21 -0.03 0.25 0.09 0.05 -0.06 0.01 -0.02 -0.01 0.06 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.10 0.04 -0.12 -0.00 -0.01 -0.01 -0.07 0.37 0.04 -0.07 -0.16 0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.00 -0.11 0.18 0.10 -0.01 0.00 -0.02 0.24 -0.08 0.35 0.10 -0.04 0.13 0.01 0.00 0.00 0.03 -0.02 -0.02 -0.00 0.02 0.06 0.01 -0.02 0.00 -0.08 0.03 0.04 -0.27 0.09 -0.32 0.01 -0.02 0.01 -0.37 0.08 -0.15 -0.00 -0.00 0.01 -0.02 0.02 -0.08 0.06 0.22 -0.04 0.02 0.04 0.01 0.01 -0.02 -0.01 0.05 -0.01 0.15 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.01 -0.03 -0.01 -0.01 0.54 0.19 -0.02 0.26 0.14 -0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.09 0.10 0.07 -0.01 -0.00 -0.01 0.06 -0.02 0.10 0.17 -0.06 0.23 -0.00 -0.00 -0.00 -0.07 0.10 0.09 -0.00 -0.00 -0.01 -0.02 0.03 -0.01 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.07 -0.03 0.08 0.00 0.00 0.00 -0.04 0.01 -0.04 0.04 -0.03 0.06 -0.07 -0.00 0.06 0.00 0.00 0.00 0.01 0.04 -0.19 0.00 -0.00 0.01 -0.02 0.03 -0.02 -0.03 0.00 -0.01 0.52 -0.17 0.58 -0.01 0.01 -0.02 0.12 -0.09 0.17 0.12 0.06 -0.13 -0.02 0.00 -0.03 0.15 0.01 0.03 -0.13 -0.01 0.10 -0.01 0.00 -0.02 0.06 -0.03 0.08 0.19 -0.07 0.28 0.00 -0.00 -0.00 -0.07 0.10 0.09 -0.00 -0.00 -0.00 0.03 -0.09 0.00 0.06 -0.03 -0.02 0.00 -0.00 0.04 0.00 0.00 -0.01 0.06 -0.02 0.04 0.00 0.01 -0.00 -0.02 0.02 -0.06 0.02 -0.05 0.04 -0.10 -0.01 0.07 -0.00 0.02 -0.01 -0.09 -0.11 0.44 -0.00 0.01 -0.01 0.10 -0.13 0.09 0.01 -0.00 0.00 -0.13 0.03 -0.14 -0.00 0.01 0.01 0.00 -0.25 -0.10 0.01 0.07 0.01 -0.01 0.01 -0.00 0.01 0.10 0.08 0.18 -0.35 -0.18 -0.01 0.00 -0.02 0.05 -0.01 0.07 0.34 -0.12 0.48 0.00 -0.01 -0.01 -0.19 0.25 0.24 -0.01 0.00 -0.03 -0.02 -0.07 -0.02 0.10 -0.08 0.00 -0.04 0.01 -0.05 0.00 -0.01 -0.02 0.07 -0.04 0.14 0.02 -0.01 -0.00 -0.09 -0.03 -0.00 0.12 -0.01 0.11 -0.24 -0.05 0.19 -0.01 0.00 0.00 -0.05 -0.02 -0.04 0.02 -0.01 0.01 -0.40 0.54 -0.19 0.01 -0.01 0.00 -0.09 0.03 -0.10 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.29 0.10 0.00 0.00 0.01 -0.02 -0.00 0.00 0.06 -0.06 -0.05 0.01 0.01 -0.01 0.08 -0.07 0.09 -0.11 0.04 -0.10 -0.01 0.01 -0.00 0.20 -0.21 -0.24 0.03 -0.03 0.10 0.00 -0.07 -0.01 0.09 -0.06 -0.02 0.09 -0.03 0.12 0.01 -0.00 0.03 -0.18 0.08 -0.24 0.01 -0.01 0.01 -0.12 -0.01 -0.07 -0.18 0.07 -0.21 0.10 0.09 -0.00 -0.01 0.00 -0.00 -0.06 -0.05 0.12 0.02 -0.01 0.00 -0.33 0.44 -0.15 -0.01 0.01 -0.01 0.04 -0.01 0.04 0.01 0.02 0.02 -0.02 -0.06 -0.07 -0.02 -0.39 -0.11 -0.00 0.00 -0.00 0.03 0.02 0.02 -0.00 -0.03 -0.00 -0.01 -0.00 -0.01 0.10 -0.03 0.15 0.10 -0.04 0.13 0.00 -0.00 0.00 -0.04 0.04 0.05 -0.00 0.00 -0.02 0.05 -0.12 0.01 -0.01 0.02 -0.08 0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.04 -0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.03 0.03 -0.04 0.04 0.01 -0.01 -0.02 0.01 -0.00 -0.03 -0.05 -0.15 0.73 0.00 0.01 -0.02 -0.02 0.03 0.03 -0.01 0.00 -0.00 0.12 -0.03 0.13 -0.00 0.00 -0.00 0.04 -0.17 -0.01 0.04 0.04 -0.03 0.01 -0.01 -0.01 -0.01 -0.06 -0.05 -0.25 0.40 0.24 0.01 0.00 0.01 -0.03 -0.00 -0.04 -0.13 0.05 -0.17 -0.00 0.01 0.01 0.21 -0.35 -0.28 -0.05 0.07 -0.05 0.01 -0.01 0.00 0.02 -0.02 -0.00 -0.16 0.05 -0.19 -0.01 0.02 0.00 0.40 -0.11 0.35 -0.00 -0.01 0.01 -0.05 -0.01 -0.01 -0.12 -0.09 -0.08 0.32 0.12 -0.19 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.11 0.14 -0.06 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.04 -0.07 0.04 0.03 0.37 0.09 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.01 -0.01 0.01 -0.06 0.05 -0.06 0.08 -0.03 0.07 0.01 -0.01 -0.00 -0.18 0.24 0.23 0.01 -0.02 -0.04 0.01 0.01 0.01 0.02 -0.01 0.00 0.04 -0.02 0.06 -0.00 -0.01 -0.01 -0.12 0.03 -0.11 -0.02 -0.01 0.01 -0.05 -0.01 0.01 0.21 -0.04 0.23 0.57 0.20 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.11 0.14 -0.06 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.08 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 -0.03 -0.02 -0.01 -0.01 0.02 -0.23 0.13 -0.29 0.12 -0.05 0.08 -0.02 -0.04 0.04 0.47 0.48 -0.17 -0.22 0.25 -0.44 -0.09 -0.10 -0.06 -0.08 0.06 0.01 0.07 -0.02 -0.06 -0.00 -0.01 0.01 0.00 0.01 -0.05 0.01 0.01 0.01 -0.09 0.03 -0.14 0.00 0.04 -0.02 -0.00 -0.19 -0.10 0.01 0.00 0.00 -0.10 -0.08 -0.02 0.00 0.01 0.01 0.06 -0.02 -0.15 -0.00 0.01 0.01 -0.01 -0.10 -0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.00 -0.09 -0.03 -0.05 -0.05 -0.09 0.07 0.00 -0.00 -0.00 0.01 0.05 0.02 -0.06 0.01 0.03 -0.01 -0.02 0.02 0.22 0.22 -0.08 -0.10 0.11 -0.20 0.21 0.23 0.14 0.17 -0.13 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.01 -0.02 -0.03 0.22 -0.06 0.32 -0.00 0.03 -0.02 -0.00 0.44 0.24 -0.02 -0.00 -0.00 0.21 0.16 0.05 -0.00 -0.02 -0.03 -0.14 0.04 0.36 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.10 0.03 0.06 0.06 0.10 -0.08 0.00 -0.00 -0.01 0.01 0.04 0.02 -0.02 -0.00 0.05 -0.00 -0.00 0.00 0.05 0.05 -0.02 -0.02 0.03 -0.05 -0.04 -0.03 -0.02 0.23 -0.18 -0.03 -0.05 0.01 0.05 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.02 0.02 -0.16 0.04 -0.22 0.01 0.01 0.00 -0.00 -0.31 -0.16 -0.03 -0.01 -0.00 0.31 0.23 0.08 -0.00 0.00 0.00 0.04 -0.03 -0.05 0.00 -0.00 -0.00 -0.00 0.06 0.01 0.00 0.00 -0.00 0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.04 -0.03 0.01 0.37 0.11 0.22 0.23 0.38 -0.31 -0.00 0.01 0.01 -0.01 -0.13 -0.03 0.08 -0.02 -0.09 0.00 0.00 -0.00 -0.04 -0.03 0.01 0.02 -0.02 0.03 0.13 0.15 0.09 0.29 -0.22 -0.01 0.09 -0.01 -0.08 0.00 0.00 -0.00 -0.02 0.00 0.01 0.01 0.01 0.02 -0.14 0.04 -0.20 -0.00 -0.02 0.01 -0.01 -0.28 -0.14 -0.04 -0.00 -0.00 0.35 0.26 0.08 -0.01 -0.01 -0.02 -0.08 0.02 0.24 -0.00 0.01 0.01 -0.01 -0.11 -0.04 0.00 0.00 -0.01 0.06 -0.04 0.09 -0.09 -0.04 0.09 0.03 0.02 -0.00 -0.29 -0.09 -0.18 -0.20 -0.30 0.26 0.00 -0.00 -0.00 0.00 0.05 0.01 -0.05 0.01 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.28 0.29 0.19 -0.22 0.17 0.01 0.07 -0.01 -0.07 0.00 0.00 -0.00 -0.02 0.00 0.02 0.01 0.01 0.01 -0.13 0.03 -0.17 -0.01 -0.02 0.00 -0.01 -0.23 -0.12 0.03 0.00 0.00 -0.28 -0.22 -0.07 -0.00 -0.02 -0.04 -0.22 0.10 0.50 -0.00 0.01 0.01 -0.00 -0.09 -0.02 -0.00 -0.00 0.01 -0.06 0.04 -0.09 0.09 0.04 -0.09 -0.01 -0.01 0.00 0.07 0.02 0.04 0.06 0.07 -0.07 -0.01 0.02 0.01 -0.01 -0.21 -0.05 0.16 -0.03 -0.13 0.00 -0.00 0.00 0.03 0.03 -0.01 -0.02 0.02 -0.02 0.09 0.09 0.06 -0.04 0.03 0.00 -0.40 0.07 0.39 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.07 0.02 -0.09 0.00 0.00 0.00 -0.00 -0.13 -0.07 0.01 0.00 0.00 -0.06 -0.04 -0.02 -0.00 -0.01 -0.01 -0.06 0.03 0.15 0.02 -0.04 -0.03 0.05 0.55 0.15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.02 -0.02 0.01 0.35 0.07 -0.30 0.05 0.20 0.00 0.00 -0.00 -0.04 -0.04 0.01 0.02 -0.03 0.05 0.01 0.01 0.01 -0.02 0.02 -0.00 0.22 -0.04 -0.22 0.02 0.02 -0.01 -0.30 0.02 0.23 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.13 -0.33 0.00 0.01 -0.05 -0.03 0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.01 0.02 0.02 -0.03 -0.31 -0.08 0.00 -0.00 0.01 -0.04 0.04 -0.06 0.05 0.02 -0.05 -0.01 -0.01 0.00 0.13 0.04 0.08 0.08 0.13 -0.11 0.02 -0.03 -0.02 0.01 0.45 0.10 -0.38 0.07 0.27 0.00 0.01 -0.00 -0.07 -0.07 0.02 0.03 -0.03 0.06 0.02 0.02 0.01 -0.00 0.00 -0.00 0.13 -0.02 -0.13 -0.04 -0.03 0.02 0.49 -0.03 -0.36 0.00 -0.00 0.00 -0.02 0.01 -0.04 0.21 0.54 0.01 -0.00 -0.04 -0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.04 -0.01 0.01 0.01 -0.01 -0.18 -0.04 -0.00 -0.00 0.01 -0.07 0.01 -0.10 0.09 0.05 -0.09 -0.00 -0.00 0.00 0.06 0.02 0.04 0.03 0.06 -0.05 0.01 -0.02 -0.01 0.01 0.26 0.05 -0.22 0.04 0.16 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.03 0.02 0.02 -0.12 0.09 0.01 0.05 -0.01 -0.04 -0.00 -0.00 0.00 0.05 -0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.06 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.15 -0.11 -0.03 0.00 -0.00 -0.00 -0.02 0.02 0.04 0.00 0.01 0.00 -0.03 -0.06 -0.05 0.01 0.02 -0.06 0.35 -0.21 0.51 -0.46 -0.20 0.45 -0.01 -0.01 0.00 0.07 0.02 0.04 0.05 0.07 -0.07 0.00 -0.00 -0.00 0.00 0.06 0.01 -0.06 0.01 0.04 0.00 -0.00 0.00 -0.06 0.03 -0.07 0.01 0.00 -0.00 -0.02 -0.00 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 0.02 -0.04 -0.02 0.07 0.01 -0.05 0.02 0.04 0.52 -0.36 0.63 0.01 -0.01 -0.00 -0.16 0.21 0.03 -0.01 -0.01 -0.00 0.20 0.17 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.06 -0.01 -0.05 -0.00 0.01 0.01 0.08 0.02 -0.06 -0.03 -0.12 -0.01 -0.00 0.00 -0.00 0.05 -0.02 0.07 -0.01 -0.00 -0.00 -0.02 -0.00 0.03 -0.03 -0.07 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.02 0.00 0.04 -0.02 -0.04 -0.19 0.13 -0.23 0.04 -0.04 -0.01 -0.53 0.70 0.10 -0.01 -0.01 -0.00 0.16 0.13 0.04 0.00 0.00 -0.00 -0.02 -0.00 0.02 0.00 0.00 -0.00 -0.06 -0.01 0.03 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.16 -0.01 -0.15 0.00 -0.00 -0.00 -0.04 -0.01 0.02 0.00 0.02 0.00 -0.03 0.02 -0.04 0.54 -0.25 0.69 -0.07 -0.04 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.08 -0.01 -0.01 -0.02 0.00 0.04 0.30 0.06 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.08 -0.04 -0.08 0.07 -0.05 0.09 -0.00 0.00 0.00 0.04 -0.05 -0.01 -0.00 -0.00 -0.00 0.04 0.03 0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.04 0.01 -0.02 -0.05 0.02 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.01 0.04 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.04 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.10 -0.02 0.00 -0.00 0.00 0.01 0.01 0.00 0.05 -0.02 -0.04 -0.06 0.04 -0.07 -0.00 0.00 0.00 0.02 -0.03 -0.00 -0.03 -0.03 -0.01 0.49 0.42 0.11 -0.00 -0.00 0.00 0.06 0.01 -0.05 0.01 0.00 -0.00 -0.09 -0.02 0.05 0.01 -0.00 0.01 -0.03 -0.01 -0.03 0.01 0.04 -0.06 0.51 0.05 0.47 -0.00 -0.01 -0.00 -0.02 -0.01 0.01 0.04 0.15 0.01 0.00 -0.00 0.01 -0.08 0.03 -0.10 0.01 0.01 0.00 -0.04 -0.01 0.03 0.00 0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.03 0.21 0.04 0.01 -0.00 0.01 0.01 -0.00 0.00 0.06 -0.03 -0.06 -0.09 0.07 -0.11 -0.01 0.02 0.00 0.19 -0.26 -0.04 -0.03 -0.03 -0.01 0.48 0.41 0.11 0.00 -0.00 -0.00 -0.05 -0.01 0.05 -0.01 -0.00 0.01 0.15 0.03 -0.08 -0.04 0.01 -0.03 0.03 0.00 0.02 -0.01 -0.04 0.05 -0.42 -0.04 -0.39 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.08 -0.00 0.01 -0.01 0.01 -0.18 0.08 -0.22 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.13 0.80 0.15 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.08 0.11 0.02 0.00 0.00 0.00 -0.08 -0.07 -0.02 -0.00 0.00 0.00 0.07 0.01 -0.06 0.01 -0.00 0.02 0.14 0.03 -0.07 -0.24 0.07 -0.20 -0.01 -0.00 -0.01 0.00 0.02 -0.02 0.17 0.02 0.16 -0.00 -0.00 0.00 0.04 0.00 -0.02 0.01 0.03 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 0.29 0.01 -0.01 -0.02 -0.00 0.05 0.31 0.06 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.04 -0.03 -0.04 0.04 -0.03 0.04 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 -0.02 -0.02 -0.29 -0.06 0.25 -0.03 0.01 -0.03 -0.09 -0.01 0.02 0.55 -0.18 0.46 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.02 -0.00 -0.09 -0.02 0.05 0.07 0.26 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.02 -0.12 -0.02 -0.00 0.00 -0.01 -0.00 0.02 0.00 -0.08 0.04 0.07 0.07 -0.05 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.12 -0.02 0.11 0.01 -0.01 0.02 0.16 0.03 -0.08 -0.26 0.08 -0.21 0.01 0.00 0.01 0.00 0.01 0.00 -0.09 -0.00 -0.09 0.00 -0.05 -0.01 -0.22 -0.05 0.14 0.22 0.80 0.05 -0.00 0.00 -0.00 0.04 -0.01 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 0.08 0.27 0.02 0.01 0.00 -0.01 -0.02 -0.13 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.15 0.07 0.13 -0.02 0.02 -0.02 0.00 -0.01 -0.00 -0.06 0.09 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.13 -0.03 0.11 -0.05 -0.01 0.02 0.72 0.17 -0.40 0.01 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.13 0.01 0.13 0.01 0.02 -0.00 -0.07 -0.01 0.05 -0.06 -0.23 -0.02 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.30 -0.03 -0.01 0.01 0.01 -0.01 -0.05 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.13 -0.06 -0.12 -0.03 0.02 -0.03 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.02 -0.01 -0.17 -0.03 0.15 -0.02 -0.00 0.00 0.20 0.05 -0.11 0.05 -0.02 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.02 -0.05 -0.02 0.03 0.69 0.10 -0.46 0.04 0.21 0.02 0.00 -0.00 0.00 -0.05 0.02 -0.06 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.07 0.21 0.02 -0.04 0.03 0.04 -0.04 -0.12 -0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.64 -0.27 -0.58 0.06 -0.04 0.07 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.07 -0.06 -0.02 0.00 -0.01 -0.01 -0.09 -0.02 0.08 0.00 -0.00 0.01 0.07 0.02 -0.03 -0.14 0.04 -0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.01 0.00 -0.00 -0.12 -0.02 0.08 -0.01 -0.06 -0.01 0.00 -0.00 0.00 -0.04 0.02 -0.05 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.34 -0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 -0.06 -0.13 0.03 -0.02 0.04 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.02 0.01 0.03 0.50 0.11 -0.44 -0.04 0.00 -0.01 0.28 0.07 -0.17 0.31 -0.10 0.27 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.05 -0.00 -0.05 0.01 -0.01 -0.01 -0.14 -0.03 0.09 0.05 0.18 0.01 -0.00 0.00 -0.00 0.06 -0.03 0.08 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.20 0.71 0.06 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.05 0.02 0.37 0.05 -0.32 0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.04 0.01 -0.04 0.00 0.00 0.00 0.01 0.01 -0.01 -0.07 -0.00 -0.07 -0.02 -0.02 0.01 0.31 0.04 -0.21 0.05 0.20 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.19 0.02 -0.28 -0.03 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.01 -0.16 0.89 0.24 0.02 -0.01 -0.02 -0.03 0.00 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.49 -0.05 0.74 0.17 0.24 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.06 0.32 0.09 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.03 0.01 -0.04 -0.04 -0.05 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.17 0.02 -0.25 0.54 0.74 0.20 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 -0.05 0.04 0.00 -0.01 -0.00 0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.04 -0.10 0.12 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.00 0.02 -0.03 0.05 0.81 0.58 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.01 -0.00 0.01 -0.10 -0.13 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.04 -0.05 -0.21 -0.62 0.73 0.07 0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 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 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 162.09508 2199.40942 2785.95616 3187.82195 0.99947 0.03153 -0.00774 -0.0316 0.99946 -0.00921 0.00744 0.00945 0.99993 asymmetric 1 0.03938 0.03109 0.02717 0.82056 0.64780 0.56614 581417.0 51.46 78.36 83.95 90.49 96.37 105.74 112.24 151.43 231.59 250.62 251.45 267.89 274.15 275.10 297.15 303.18 318.39 320.59 325.58 338.73 365.14 377.36 381.51 392.86 394.76 416.22 580.64 599.22 635.71 657.06 697.44 718.24 773.41 787.65 812.58 830.54 907.36 952.55 992.56 999.74 1031.02 1066.91 1083.99 1101.03 1152.47 1176.99 1247.12 1324.06 2297.09 2299.56 2309.12 2327.22 2342.12 2346.87 2367.56 2374.43 2384.02 4699.37 4748.59 4783.59 4889.06 4908.70 4920.67 5012.17 5042.97 5087.93 5098.96 5107.11 5112.00 5151.31 5505.74 5509.28 5512.62 5518.59 5519.57 0.221450 0.243693 0.244637 0.172149 -688.109346 -688.087103 -688.086159 -688.158647 152.920 76.074 152.564 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.347 151.142 70.112 80.059 1 0.594 1.982 5.481 2 0.596 1.976 4.648 3 0.596 1.974 4.512 4 0.597 1.972 4.364 5 0.598 1.970 4.240 6 0.599 1.967 4.057 7 0.599 1.964 3.940 8 0.605 1.945 3.355 9 0.622 1.890 2.538 10 0.627 1.874 2.390 11 0.627 1.873 2.384 12 0.632 1.859 2.265 13 0.634 1.853 2.223 14 0.634 1.852 2.216 15 0.641 1.831 2.074 16 0.643 1.824 2.037 17 0.648 1.809 1.948 18 0.648 1.806 1.936 19 0.650 1.801 1.908 20 0.655 1.787 1.837 21 0.665 1.756 1.704 22 0.670 1.742 1.647 23 0.671 1.737 1.628 24 0.676 1.723 1.577 25 0.677 1.721 1.569 26 0.686 1.694 1.478 27 0.769 1.462 0.950 28 0.780 1.434 0.904 29 0.802 1.379 0.821 30 0.815 1.346 0.776 31 0.841 1.284 0.697 32 0.855 1.252 0.660 33 0.893 1.167 0.571 34 0.903 1.145 0.549 35 0.921 1.107 0.514 36 0.934 1.080 0.490 0.655987e-79 -79.183105 -182.325836 0.475056e+23 22.676745 52.215135 0.511157e-93 -93.291446 -214.811493 1 0.578687e+01 0.762444 1.755592 2 0.379377e+01 0.579070 1.333359 3 0.354002e+01 0.549006 1.264133 4 0.328232e+01 0.516181 1.188551 5 0.308050e+01 0.488621 1.125092 6 0.280483e+01 0.447906 1.031341 7 0.264081e+01 0.421738 0.971087 8 0.194788e+01 0.289561 0.666739 9 0.125563e+01 0.098861 0.227636 10 0.115535e+01 0.062713 0.144403 11 0.115129e+01 0.061185 0.140884 12 0.107639e+01 0.031968 0.073609 13 0.105015e+01 0.021252 0.048936 14 0.104628e+01 0.019649 0.045244 15 0.962998e+00 -0.016375 -0.037704 16 0.942268e+00 -0.025826 -0.059466 17 0.893363e+00 -0.048972 -0.112763 18 0.886672e+00 -0.052237 -0.120280 19 0.871788e+00 -0.059589 -0.137209 20 0.834587e+00 -0.078528 -0.180818 21 0.767665e+00 -0.114828 -0.264402 22 0.739726e+00 -0.130929 -0.301476 23 0.730617e+00 -0.136310 -0.313866 24 0.706680e+00 -0.150777 -0.347177 25 0.702801e+00 -0.153168 -0.352682 26 0.661310e+00 -0.179595 -0.413533 27 0.440494e+00 -0.356060 -0.819859 28 0.422738e+00 -0.373929 -0.861003 29 0.390677e+00 -0.408183 -0.939875 30 0.373466e+00 -0.427749 -0.984928 31 0.343614e+00 -0.463929 -1.068236 32 0.329464e+00 -0.482192 -1.110289 33 0.295418e+00 -0.529563 -1.219363 34 0.287368e+00 -0.541561 -1.246990 35 0.273916e+00 -0.562382 -1.294932 36 0.264701e+00 -0.577245 -1.329155 0.370172e+09 8.568404 19.729478 1 0.630843e+01 0.799921 1.841887 2 0.432657e+01 0.636144 1.464776 3 0.407516e+01 0.610144 1.404910 4 0.382019e+01 0.582085 1.340299 5 0.362081e+01 0.558806 1.286699 6 0.334904e+01 0.524921 1.208675 7 0.318773e+01 0.503482 1.159309 8 0.251102e+01 0.399851 0.920691 9 0.185152e+01 0.267528 0.616006 10 0.175890e+01 0.245241 0.564689 11 0.175518e+01 0.244321 0.562570 12 0.168685e+01 0.227076 0.522861 13 0.166311e+01 0.220920 0.508688 14 0.165962e+01 0.220008 0.506586 15 0.158506e+01 0.200047 0.460625 16 0.156671e+01 0.194988 0.448977 17 0.152377e+01 0.182918 0.421185 18 0.151793e+01 0.181253 0.417349 19 0.150499e+01 0.177535 0.408789 20 0.147290e+01 0.168173 0.387234 21 0.141614e+01 0.151106 0.347934 22 0.139286e+01 0.143907 0.331357 23 0.138533e+01 0.141552 0.325935 24 0.136568e+01 0.135348 0.311650 25 0.136251e+01 0.134341 0.309331 26 0.132905e+01 0.123543 0.284467 27 0.116636e+01 0.066832 0.153887 28 0.115476e+01 0.062491 0.143890 29 0.113453e+01 0.054816 0.126218 30 0.112408e+01 0.050798 0.116966 31 0.110669e+01 0.044025 0.101372 32 0.109879e+01 0.040914 0.094207 33 0.108075e+01 0.033726 0.077656 34 0.107670e+01 0.032094 0.073899 35 0.107011e+01 0.029430 0.067765 36 0.106574e+01 0.027653 0.063673 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.158210e+07 6.199233 14.274261 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5459 0.3925 6.7224 8.7237 -51.8178 -48.9458 -77.2653 16.1240 -5.8251 -3.2618 7.5252 10.3972 -17.9224 16.1240 -5.8251 -3.2618 -17.8571 14.1849 36.9345 -44.8812 25.4131 27.9910 -20.9071 -25.5372 34.8927 -9.7111 -1077.2898 -694.7274 -762.4543 211.3007 -103.1086 75.0351 3.4007 -4.1452 -71.8244 -294.5752 -309.6852 -261.2878 34.4815 3.7829 -1.9438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3307958 1.184E-9 3.271E-5 0.22145 0.243693 -688.0871029 -688.0861587 -688.1586465 9.5923732,2.4157444,-12.0081176,12.5494324,0.2496482,4.9066836 C01 [X(H18O9)] -2.1384497 -0.5347919 2.6307398 -1.069613 0.0929757 -0.0428088 0.1416517 -0.9528778 0.021036 -0.0719224 -0.0017616 -1.0431051 0.7321926 -0.2946926 0.2698943 -0.2841624 0.5058218 -0.1527693 0.260058 -0.1583748 0.607026 0.3596639 -0.0267335 -0.0131109 -0.086733 0.3197667 0.016931 0.0208281 0.0408388 0.4082583 0.4041195 -0.0256422 -0.0124887 -0.0206209 0.4154089 -0.0089543 0.0394674 0.0157247 0.2752646 0.2858271 -0.0240369 -0.0328927 0.0243021 0.3934735 -0.0122239 -0.0000826 -0.0207733 0.411964 0.4558361 0.160474 0.1039957 0.1274799 0.7530366 0.1286666 0.0738428 0.0867282 0.4164013 -1.0224081 0.1383816 -0.0944971 0.1270215 -1.1075363 -0.0778525 -0.0741906 -0.0610996 -1.154115 0.4056234 0.0833249 0.0854519 0.1140326 0.8357787 0.2334137 0.1135142 0.2551623 0.5454988 -1.2267843 0.081671 0.0406675 0.0812627 -1.0375587 0.1138497 0.0324706 0.1520003 -0.8537948 0.3918155 -0.0117894 -0.0477244 0.0121996 0.3843775 -0.0057315 -0.0294622 -0.063584 0.3086222 0.5291068 -0.0518407 -0.2040742 -0.0792352 0.3863992 0.0392501 -0.2432887 0.0059411 0.7241492 0.6266596 -0.3234233 0.098827 -0.3463662 0.8594885 -0.2338418 0.0949112 -0.2089932 0.4169597 -0.9451986 0.1651415 0.0959636 0.132432 -1.0874234 -0.0109484 0.0691169 -0.0153705 -1.064537 0.4060104 -0.2081694 -0.1456179 -0.2317957 0.8800879 0.2880795 -0.1604772 0.3025926 0.5888452 -1.1142613 0.0170922 -0.0269256 0.0134858 -1.0976526 -0.1624827 -0.0526232 -0.1810865 -0.7034918 0.9303714 0.2158357 0.1829491 0.2194513 0.5091935 0.070141 0.1686091 0.0529598 0.3743668 -1.1370199 -0.0222031 -0.0843563 -0.0244003 -1.0672444 0.1195809 -0.0951773 0.1325535 -0.9190273 0.742159 0.0559995 -0.2022345 0.0954885 0.4132007 -0.1040904 -0.1601229 -0.0777228 0.4840302 -1.1685232 0.0034977 -0.072791 -0.0071218 -1.0905241 -0.1163208 -0.0675757 -0.1054895 -0.9681995 0.7868756 0.1212397 -0.2036776 0.0809617 0.3992289 -0.0068097 -0.1660202 -0.0177852 0.4730605 0.6284469 -0.2151847 0.2278179 -0.1709511 0.5176915 -0.1090856 0.1912302 -0.1037225 0.5413198 -1.0146029 0.0928448 -0.0772027 0.064142 -0.9412845 -0.0390173 -0.0718815 -0.0226844 -1.0481369 0.3214271 -0.0877594 0.014136 -0.0408529 0.3636752 0.027295 -0.0188067 0.0077694 0.4071464 0.6293874 -0.227473 0.2657091 -0.2374262 0.4776722 -0.1709935 0.2811666 -0.1620949 0.6720663 -1.1083975 -0.0147321 -0.0575 -0.0028878 -1.1771775 0.1193341 -0.0615905 0.1014418 -0.9024363 0.6851043 0.0854544 -0.2101968 0.1230289 0.4110787 -0.1397 -0.177327 -0.0995013 0.5347247 0.4861822 0.2197477 0.1426873 0.1756133 0.7338994 0.1732441 0.1053338 0.1463314 0.4671398 102.6993044|0.0086361|100.1944258|0.885666|0.9066771|95.6991471 -0.000064304 -0.000005998 -0.000062957 0.000052893 0.000011530 0.000020704 0.000011304 -0.000013362 0.000031956 -0.000009884 -0.000005933 0.000001854 0.000016040 -0.000000369 -0.000036441 0.000038551 0.000052172 0.000060471 0.000029658 -0.000025231 -0.000019948 -0.000016989 0.000021644 -0.000011971 -0.000004352 0.000022583 -0.000029944 -0.000005354 0.000008958 0.000004768 -0.000024238 -0.000000067 0.000035338 0.000024008 -0.000034460 0.000020497 -0.000012341 -0.000005923 0.000063635 -0.000024516 0.000025369 0.000004760 0.000009205 -0.000006224 -0.000034196 0.000019388 0.000022050 0.000023435 -0.000055681 -0.000000894 -0.000037144 0.000034483 -0.000011349 0.000008520 -0.000015838 0.000005742 -0.000018815 0.000009881 -0.000010822 -0.000024454 0.000026078 -0.000017282 0.000011054 0.000008158 0.000007453 0.000055107 -0.000013719 -0.000025750 -0.000023633 -0.000038514 0.000012824 -0.000035244 -0.000060358 0.000097240 -0.000054150 0.000050241 -0.000102118 0.000045446 0.000016200 -0.000021781 0.000001351 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:2.7937,.564,.3837;2.2592,1.1841,-.1687;3.6538,.9793,.5188;-3.7037,.7804,1.056;-2.7935,-1.6371,-1.3986;2.3909,-1.0823,-.3572;.9819,2.0074,-1.082;.6586,1.2223,-1.5784;-.771,2.026,1.133;-.7703,2.7817,1.7336;.3376,2.1192,-.3548;-.2688,1.3076,1.5938;-2.1071,-1.1176,-.9623;-2.5674,-.3601,-.525;-3.1807,1.0459,.2896;-2.355,1.4341,.6609;1.9883,-1.8683,-.7754;1.2447,-2.1036,-.1858;.2032,-.3445,-2.3613;-.6469,-.5889,-1.9427;.861,-.9102,-1.9052;-.3158,-2.2167,.794;-.6421,-3.0111,1.2336;-1.0348,-1.9138,.1939;.7048,-.0134,2.1728;1.5181,.1614,1.6585;.3203,-.8125,1.7562; Gaussian 16 30-Sep-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:2.7937,.564,.3837;2.2592,1.1841,-.1687;3.6538,.9793,.5188;-3.7037,.7804,1.056;-2.7935,-1.6371,-1.3986;2.3909,-1.0823,-.3572;.9819,2.0074,-1.082;.6586,1.2223,-1.5784;-.771,2.026,1.133;-.7703,2.7817,1.7336;.3376,2.1192,-.3548;-.2688,1.3076,1.5938;-2.1071,-1.1176,-.9623;-2.5674,-.3601,-.525;-3.1807,1.0459,.2896;-2.355,1.4341,.6609;1.9883,-1.8683,-.7754;1.2447,-2.1036,-.1858;.2032,-.3445,-2.3613;-.6469,-.5889,-1.9427;.861,-.9102,-1.9052;-.3158,-2.2167,.794;-.6421,-3.0111,1.2336;-1.0348,-1.9138,.1939;.7048,-.0134,2.1728;1.5181,.1614,1.6585;.3203,-.8125,1.7562; 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 CONF78 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 45 611.0611714579 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) -0.0261005584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987531 0.000000 0.964684 1.568304 0.000000 6.535668 6.100730 7.379815 0.000000 6.264013 5.916170 7.217348 3.563398 0.000000 1.849718 2.277958 2.571528 6.527665 5.316927 0.000000 2.741175 1.772986 3.280035 5.294516 5.256997 3.472217 0.000000 2.973552 2.133286 3.664577 5.115181 4.486117 3.131033 0.983500 0.000000 3.924999 3.403690 4.588213 3.187208 4.890559 4.677510 2.824794 3.168820 0.000000 4.409369 3.917777 4.929251 3.615086 5.781783 5.412455 3.405522 3.929721 0.965277 0.000000 2.999333 2.145105 3.613808 4.484962 5.000277 3.803275 0.978039 1.550712 1.857723 2.455115 0.000000 3.375814 3.084199 4.080506 3.516477 4.898911 4.073276 3.035467 3.306099 0.990236 1.563355 2.196187 0.000000 5.353250 4.999202 6.307087 3.197682 0.965052 4.538613 4.395676 3.674762 4.007206 4.925354 4.101519 3.974219 0.000000 5.515478 5.080064 6.448796 2.256421 1.563664 5.013342 4.302660 3.744419 3.416028 4.266266 3.822923 3.543095 0.988396 0.000000 5.994485 5.460868 6.838663 0.965088 3.193515 5.999112 4.486987 4.273234 2.734657 3.302634 3.734354 3.201262 2.720430 1.736837 0.000000 5.229006 4.694807 6.027668 1.549987 3.723694 5.467303 3.808085 3.760456 1.755635 2.340437 2.958214 2.288725 3.034366 2.161132 0.985024 0.000000 2.812182 3.123829 3.543752 6.539734 4.827713 0.977148 4.015884 3.459003 5.140111 5.960465 4.336036 4.560005 4.167776 4.805307 6.028647 5.642007 0.000000 3.136884 3.440700 3.975567 5.860595 4.242129 1.544749 4.215776 3.653102 4.780789 5.622347 4.322433 4.134492 3.579093 4.205572 5.452490 5.117618 0.977732 0.000000 3.882136 3.372131 4.685566 5.311047 3.402579 3.057198 2.788250 1.809765 4.333405 5.242969 3.180247 4.312169 2.809319 3.323917 4.517876 4.340665 2.832519 2.985314 0.000000 4.310322 3.838749 5.197569 4.495739 2.450009 3.461923 3.183507 2.262223 4.038976 4.989131 3.290096 4.030698 1.836550 2.398068 3.751837 3.713376 3.153254 2.993177 0.978557 0.000000 3.338815 3.058844 4.152862 5.697671 3.760341 2.183192 3.033914 2.166925 4.529386 5.434342 3.443108 4.293948 3.121160 3.736495 4.997878 4.735310 1.861424 2.127877 0.980178 1.542166 0.000000 4.191630 4.372937 5.103777 4.530929 3.358950 3.152504 4.800691 4.290108 4.280486 5.106218 4.532826 3.614209 2.738891 3.202531 4.371116 4.183803 2.809498 1.846069 3.705462 3.201385 3.221416 0.000000 5.030752 5.289914 5.906744 4.876544 3.666743 3.930630 5.760625 5.246077 5.039744 5.815758 5.459161 4.349735 3.248639 3.718463 4.878007 4.798083 3.501572 2.529452 4.555043 3.994463 4.065093 0.964757 0.000000 4.564275 4.536325 5.518949 3.889091 2.388674 3.567925 4.590272 3.980435 4.058714 4.948522 4.295246 3.594923 1.766534 2.297710 3.657022 3.628928 3.174968 2.318676 3.244104 2.543769 3.001221 0.984289 1.561820 0.000000 2.810319 3.054916 3.523941 4.616495 5.256365 3.222808 3.841116 3.949804 2.723577 3.190797 3.327315 1.740117 4.353739 4.255003 4.445783 3.707137 3.712186 3.197474 4.573770 4.369873 4.178396 2.792399 3.418009 3.248648 0.000000 1.847796 2.221156 2.555250 5.292769 5.583013 2.524167 3.347470 3.513126 2.998775 3.479740 3.046232 2.123909 4.652576 4.661580 4.973371 4.197080 3.203842 2.933672 4.259518 4.268334 3.778886 3.125039 3.861569 3.601172 0.978041 0.000000 3.145855 3.383901 3.981772 4.384069 4.508703 2.970975 4.055259 3.921088 3.104209 3.756078 3.612635 2.206380 3.657278 3.707672 4.226239 3.661100 3.210325 2.508592 4.145675 3.829806 3.702423 1.817219 2.456264 2.343033 0.979805 1.546860 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:2.6363,1.121,.1404;2.0462,1.3891,-.6047;3.4127,1.6923,.1025;-3.8451,.5012,.7078;-2.4303,-2.4788,-.6397;2.5362,-.7252,.0872;.7135,1.5835,-1.7578;.5447,.6273,-1.9148;-1.1489,2.1485,.2895;-1.3001,3.064,.5554;.0179,1.8539,-1.1257;-.5702,1.7509,.9878;-1.8591,-1.7275,-.4383;-2.4555,-.948,-.3218;-3.3249,.5397,-.1041;-2.5922,1.1697,.0868;2.2848,-1.6657,.0032;1.5529,-1.7799,.6413;.383,-1.171,-2.0369;-.4424,-1.3757,-1.5528;1.0921,-1.4056,-1.4021;-.0266,-1.7699,1.5969;-.252,-2.3813,2.3083;-.747,-1.8392,.9297;.5594,.9268,2.0236;1.365,1.0257,1.4779;.3278,-.0221,1.946; 0.8205572 0.6477996 0.5661361 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= 2.68D-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 -688.330795831919 -688.330795832 1 6.859667306642e+02 -2.849494473065e+03 8.641520206721e+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. PT68S Fri Sep 30 21:21:15 2022 -19.13024 -19.12988 -19.12964 -19.12784 -19.12478 -19.11520 -19.11234 -19.11186 -19.11147 -1.02959 -1.02201 -1.02007 -1.01449 -1.00656 -1.00382 -0.99868 -0.99593 -0.98707 -0.54555 -0.54201 -0.53895 -0.53739 -0.53124 -0.52488 -0.52270 -0.52096 -0.51699 -0.44610 -0.42979 -0.41807 -0.40692 -0.40128 -0.39290 -0.38635 -0.38237 -0.36672 -0.33162 -0.32968 -0.32792 -0.32636 -0.32346 -0.31849 -0.31681 -0.31499 -0.31053 0.00452 0.03937 0.04478 0.05932 0.07386 0.08401 0.09413 0.10058 0.10601 0.11883 0.12267 0.13258 0.13904 0.14781 0.15063 0.15194 0.15721 0.16704 0.17827 0.18359 0.18616 0.19959 0.20186 0.20860 0.21291 0.21972 0.22205 0.23200 0.24047 0.24437 0.24593 0.25421 0.26005 0.26317 0.26715 0.27376 0.27739 0.28504 0.28753 0.29022 0.29298 0.29766 0.30294 0.31266 0.32991 0.34901 0.36748 0.44291 0.44442 0.45101 0.46331 0.46952 0.48087 0.50332 0.51232 0.52893 0.53652 0.54293 0.55151 0.56412 0.57031 0.57394 0.59031 0.59863 0.60758 0.61956 0.63645 0.64254 0.65035 0.67186 0.67497 0.68645 0.93366 0.94232 0.95303 0.96133 0.97104 0.99296 1.00636 1.01347 1.02572 1.03488 1.04228 1.04415 1.05248 1.05928 1.06033 1.06296 1.07266 1.08103 1.08434 1.08637 1.09151 1.10808 1.11614 1.12573 1.13636 1.14873 1.16368 1.20636 1.22737 1.24806 1.26164 1.28454 1.29772 1.30017 1.31636 1.32061 1.33120 1.34867 1.35455 1.37192 1.37736 1.38880 1.40198 1.42238 1.43509 1.44408 1.45044 1.46588 1.48267 1.49583 1.50355 1.54041 1.55333 1.56308 1.57861 1.59542 1.59884 1.61073 1.63718 1.64276 1.66494 1.67645 1.71253 1.72697 1.73228 1.74969 1.77562 1.77861 1.79840 1.80793 1.81844 1.83433 2.01989 2.04183 2.04789 2.05208 2.05867 2.15686 2.23078 2.25522 2.29010 2.31819 2.33589 2.34939 2.35636 2.37836 2.39150 2.40460 2.43177 2.47139 2.52502 2.55338 2.57423 2.58548 2.61174 2.67089 2.69211 2.70395 2.71220 2.71686 2.72492 2.75817 2.77399 2.78904 2.80232 2.82830 2.85300 2.86435 3.06956 3.07523 3.09042 3.09620 3.10019 3.10285 3.10646 3.11721 3.12880 3.13207 3.14367 3.15552 3.15996 3.16714 3.17089 3.19170 3.20920 3.21513 3.28346 3.30476 3.30920 3.32058 3.32860 3.33783 3.35541 3.36132 3.40348 3.68691 3.69265 3.70021 3.71396 3.72511 3.73232 3.74389 3.75422 3.78318 3.90486 3.91028 3.91455 3.91896 3.93318 3.94021 3.94640 3.95924 3.96042 4.99831 5.00362 5.02056 5.02375 5.02888 5.03584 5.04996 5.07345 5.08401 5.35245 5.38716 5.39362 5.44157 5.44293 5.45298 5.47448 5.52268 5.54196 5.65153 5.65958 5.66358 5.66714 5.67789 5.68105 5.74163 5.76243 5.79146 49.87501 49.90903 49.91554 49.91837 49.92334 49.92829 49.93935 49.94446 49.97982 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 -0.780522 0.401850 0.359570 0.320251 0.347367 0.386631 -0.785829 0.403708 -0.752682 0.337901 0.384536 0.413470 -0.773176 0.435011 -0.745485 0.423690 -0.751625 0.377814 -0.780835 0.394685 0.366160 -0.755122 0.352615 0.402794 -0.746425 0.373403 0.390247 0.00000 -5.5459 0.3925 6.7224 8.7237 -51.8178 -48.9458 -77.2653 16.1240 -5.8251 -3.2618 7.5252 10.3972 -17.9224 16.1240 -5.8251 -3.2618 -17.8571 14.1849 36.9345 -44.8812 25.4131 27.9910 -20.9071 -25.5372 34.8927 -9.7111 -1077.2900 -694.7275 -762.4544 211.3007 -103.1086 75.0351 3.4007 -4.1452 -71.8244 -294.5753 -309.6852 -261.2879 34.4815 3.7829 -1.9439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF78 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307958 RMSD=1.590e-09 Dipole=-2.1384497,-0.5347919,2.63074 Quadrupole=9.5923719,2.4157428,-12.0081147,12.5494308,0.249649,4.9066834 PG=C01 [X(H18O9)] 0 2.7936876407 0.5640170689 0.3836970103 0 2.259197442 1.1840547923 -0.1686533549 0 3.6538430767 0.9793333281 0.5188269058 0 -3.7037089494 0.7804094783 1.0559801131 0 -2.7934782479 -1.6370582542 -1.3986351521 0 2.3908582491 -1.0822645658 -0.3572089748 0 0.9819476992 2.0073800879 -1.0820249591 0 0.6585869445 1.2223410149 -1.5784367455 0 -0.7709752023 2.0259762944 1.1330093618 0 -0.7703473862 2.7816911186 1.7335542675 0 0.3376334083 2.1191664394 -0.3547536964 0 -0.2688177052 1.307577656 1.5937783609 0 -2.107095653 -1.1175925635 -0.9623321914 0 -2.5673609135 -0.3601031868 -0.5249630939 0 -3.1806537993 1.0459300007 0.2896202493 0 -2.3549677224 1.4340760825 0.6609129912 0 1.9882572378 -1.8682715398 -0.7754488096 0 1.2447095456 -2.1036395082 -0.1857889731 0 0.2032096097 -0.3445070763 -2.3612957848 0 -0.6468569816 -0.5889483262 -1.9427169809 0 0.8610066196 -0.9102195485 -1.9052021261 0 -0.3158015369 -2.2167178752 0.7940021665 0 -0.642094515 -3.0111158324 1.2335721961 0 -1.0347750347 -1.913774741 0.1938961161 0 0.7047656483 -0.0133538372 2.1728138146 0 1.5180914093 0.1613849411 1.6584873889 0 0.3202671305 -0.8124944963 1.7562166221 Gaussian 16 30-Sep-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:2.7937,.564,.3837;2.2592,1.1841,-.1687;3.6538,.9793,.5188;-3.7037,.7804,1.056;-2.7935,-1.6371,-1.3986;2.3909,-1.0823,-.3572;.9819,2.0074,-1.082;.6586,1.2223,-1.5784;-.771,2.026,1.133;-.7703,2.7817,1.7336;.3376,2.1192,-.3548;-.2688,1.3076,1.5938;-2.1071,-1.1176,-.9623;-2.5674,-.3601,-.525;-3.1807,1.0459,.2896;-2.355,1.4341,.6609;1.9883,-1.8683,-.7754;1.2447,-2.1036,-.1858;.2032,-.3445,-2.3613;-.6469,-.5889,-1.9427;.861,-.9102,-1.9052;-.3158,-2.2167,.794;-.6421,-3.0111,1.2336;-1.0348,-1.9138,.1939;.7048,-.0134,2.1728;1.5181,.1614,1.6585;.3203,-.8125,1.7562; 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 CONF78 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 45 611.0611714579 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) -0.0261005584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987531 0.000000 0.964684 1.568304 0.000000 6.535668 6.100730 7.379815 0.000000 6.264013 5.916170 7.217348 3.563398 0.000000 1.849718 2.277958 2.571528 6.527665 5.316927 0.000000 2.741175 1.772986 3.280035 5.294516 5.256997 3.472217 0.000000 2.973552 2.133286 3.664577 5.115181 4.486117 3.131033 0.983500 0.000000 3.924999 3.403690 4.588213 3.187208 4.890559 4.677510 2.824794 3.168820 0.000000 4.409369 3.917777 4.929251 3.615086 5.781783 5.412455 3.405522 3.929721 0.965277 0.000000 2.999333 2.145105 3.613808 4.484962 5.000277 3.803275 0.978039 1.550712 1.857723 2.455115 0.000000 3.375814 3.084199 4.080506 3.516477 4.898911 4.073276 3.035467 3.306099 0.990236 1.563355 2.196187 0.000000 5.353250 4.999202 6.307087 3.197682 0.965052 4.538613 4.395676 3.674762 4.007206 4.925354 4.101519 3.974219 0.000000 5.515478 5.080064 6.448796 2.256421 1.563664 5.013342 4.302660 3.744419 3.416028 4.266266 3.822923 3.543095 0.988396 0.000000 5.994485 5.460868 6.838663 0.965088 3.193515 5.999112 4.486987 4.273234 2.734657 3.302634 3.734354 3.201262 2.720430 1.736837 0.000000 5.229006 4.694807 6.027668 1.549987 3.723694 5.467303 3.808085 3.760456 1.755635 2.340437 2.958214 2.288725 3.034366 2.161132 0.985024 0.000000 2.812182 3.123829 3.543752 6.539734 4.827713 0.977148 4.015884 3.459003 5.140111 5.960465 4.336036 4.560005 4.167776 4.805307 6.028647 5.642007 0.000000 3.136884 3.440700 3.975567 5.860595 4.242129 1.544749 4.215776 3.653102 4.780789 5.622347 4.322433 4.134492 3.579093 4.205572 5.452490 5.117618 0.977732 0.000000 3.882136 3.372131 4.685566 5.311047 3.402579 3.057198 2.788250 1.809765 4.333405 5.242969 3.180247 4.312169 2.809319 3.323917 4.517876 4.340665 2.832519 2.985314 0.000000 4.310322 3.838749 5.197569 4.495739 2.450009 3.461923 3.183507 2.262223 4.038976 4.989131 3.290096 4.030698 1.836550 2.398068 3.751837 3.713376 3.153254 2.993177 0.978557 0.000000 3.338815 3.058844 4.152862 5.697671 3.760341 2.183192 3.033914 2.166925 4.529386 5.434342 3.443108 4.293948 3.121160 3.736495 4.997878 4.735310 1.861424 2.127877 0.980178 1.542166 0.000000 4.191630 4.372937 5.103777 4.530929 3.358950 3.152504 4.800691 4.290108 4.280486 5.106218 4.532826 3.614209 2.738891 3.202531 4.371116 4.183803 2.809498 1.846069 3.705462 3.201385 3.221416 0.000000 5.030752 5.289914 5.906744 4.876544 3.666743 3.930630 5.760625 5.246077 5.039744 5.815758 5.459161 4.349735 3.248639 3.718463 4.878007 4.798083 3.501572 2.529452 4.555043 3.994463 4.065093 0.964757 0.000000 4.564275 4.536325 5.518949 3.889091 2.388674 3.567925 4.590272 3.980435 4.058714 4.948522 4.295246 3.594923 1.766534 2.297710 3.657022 3.628928 3.174968 2.318676 3.244104 2.543769 3.001221 0.984289 1.561820 0.000000 2.810319 3.054916 3.523941 4.616495 5.256365 3.222808 3.841116 3.949804 2.723577 3.190797 3.327315 1.740117 4.353739 4.255003 4.445783 3.707137 3.712186 3.197474 4.573770 4.369873 4.178396 2.792399 3.418009 3.248648 0.000000 1.847796 2.221156 2.555250 5.292769 5.583013 2.524167 3.347470 3.513126 2.998775 3.479740 3.046232 2.123909 4.652576 4.661580 4.973371 4.197080 3.203842 2.933672 4.259518 4.268334 3.778886 3.125039 3.861569 3.601172 0.978041 0.000000 3.145855 3.383901 3.981772 4.384069 4.508703 2.970975 4.055259 3.921088 3.104209 3.756078 3.612635 2.206380 3.657278 3.707672 4.226239 3.661100 3.210325 2.508592 4.145675 3.829806 3.702423 1.817219 2.456264 2.343033 0.979805 1.546860 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:2.6363,1.121,.1404;2.0462,1.3891,-.6047;3.4127,1.6923,.1025;-3.8451,.5012,.7078;-2.4303,-2.4788,-.6397;2.5362,-.7252,.0872;.7135,1.5835,-1.7578;.5447,.6273,-1.9148;-1.1489,2.1485,.2895;-1.3001,3.064,.5554;.0179,1.8539,-1.1257;-.5702,1.7509,.9878;-1.8591,-1.7275,-.4383;-2.4555,-.948,-.3218;-3.3249,.5397,-.1041;-2.5922,1.1697,.0868;2.2848,-1.6657,.0032;1.5529,-1.7799,.6413;.383,-1.171,-2.0369;-.4424,-1.3757,-1.5528;1.0921,-1.4056,-1.4021;-.0266,-1.7699,1.5969;-.252,-2.3813,2.3083;-.747,-1.8392,.9297;.5594,.9268,2.0236;1.365,1.0257,1.4779;.3278,-.0221,1.946; 0.8205572 0.6477996 0.5661361 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= 2.68D-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 -688.330795831919 -688.330795832 1 6.859667306642e+02 -2.849494473065e+03 8.641520206721e+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 7.7567 159.84 0.0200 0.000 45 46 0.69120 -688.045741874 2 Singlet-A 7.8632 157.68 0.0246 0.000 42 46 -0.23092 44 46 0.64789 3 Singlet-A 7.8982 156.98 0.0203 0.000 43 46 0.68394 4 Singlet-A 7.9350 156.25 0.1199 0.000 42 46 0.64643 44 46 0.22282 5 Singlet-A 8.0116 154.76 0.0270 0.000 41 46 0.66477 41 47 0.15567 6 Singlet-A 8.0950 153.16 0.0318 0.000 38 46 0.13462 38 47 0.10200 40 46 0.64661 7 Singlet-A 8.1281 152.54 0.0642 0.000 39 46 0.66778 39 48 0.15103 8 Singlet-A 8.1829 151.52 0.1262 0.000 37 46 0.27058 37 47 0.11416 38 46 0.60109 40 47 0.12201 9 Singlet-A 8.2422 150.43 0.1420 0.000 37 46 0.61007 38 46 -0.23948 38 47 0.10025 40 46 0.12188 40 47 -0.11990 10 Singlet-A 8.7876 141.09 0.0021 0.000 45 47 0.68333 11 Singlet-A 8.8789 139.64 0.0320 0.000 44 46 0.10436 44 47 0.64698 45 48 0.12521 12 Singlet-A 8.9459 138.59 0.0094 0.000 43 47 0.65995 45 48 -0.13358 13 Singlet-A 8.9522 138.50 0.0228 0.000 42 47 0.24090 43 47 0.11157 45 48 0.61016 14 Singlet-A 8.9717 138.19 0.0057 0.000 40 47 0.12712 42 47 0.60080 44 47 0.15187 45 48 -0.23597 15 Singlet-A 9.0366 137.20 0.0146 0.000 38 47 -0.17303 40 46 0.12129 40 47 0.38473 40 50 0.12295 41 47 0.29115 42 47 -0.16002 42 48 0.20599 44 48 -0.22804 16 Singlet-A 9.0464 137.05 0.0269 0.000 39 48 -0.13553 40 47 0.10909 41 47 0.25026 41 48 0.10362 42 47 -0.10834 42 48 -0.20716 43 48 0.19175 44 48 0.48872 17 Singlet-A 9.0487 137.02 0.0196 0.000 38 46 0.10570 40 47 -0.34135 41 46 -0.17239 41 47 0.45099 41 48 0.15446 41 50 -0.15078 42 47 0.11708 44 48 -0.11341 18 Singlet-A 9.0963 136.30 0.0127 0.000 36 46 -0.20152 41 48 -0.12905 42 48 0.54450 44 48 0.29936 19 Singlet-A 9.1075 136.13 0.0115 0.000 39 48 -0.16977 42 48 0.21135 43 48 0.56983 44 48 -0.17302 45 49 0.12181 20 Singlet-A 9.1527 135.46 0.0167 0.000 36 46 0.12856 37 47 -0.13222 38 46 0.12636 38 47 -0.32058 38 48 0.10828 41 47 -0.15093 41 48 0.42139 41 51 -0.10945 42 48 0.17996 PT3831.200S Fri Sep 30 21:29:16 2022 -19.13024 -19.12988 -19.12964 -19.12784 -19.12478 -19.11520 -19.11234 -19.11186 -19.11147 -1.02959 -1.02201 -1.02007 -1.01449 -1.00656 -1.00382 -0.99868 -0.99593 -0.98707 -0.54555 -0.54201 -0.53895 -0.53739 -0.53124 -0.52488 -0.52270 -0.52096 -0.51699 -0.44610 -0.42979 -0.41807 -0.40692 -0.40128 -0.39290 -0.38635 -0.38237 -0.36672 -0.33162 -0.32968 -0.32792 -0.32636 -0.32346 -0.31849 -0.31681 -0.31499 -0.31053 0.00452 0.03937 0.04478 0.05932 0.07386 0.08401 0.09413 0.10058 0.10601 0.11883 0.12267 0.13258 0.13904 0.14781 0.15063 0.15194 0.15721 0.16704 0.17827 0.18359 0.18616 0.19959 0.20186 0.20860 0.21291 0.21972 0.22205 0.23200 0.24047 0.24437 0.24593 0.25421 0.26005 0.26317 0.26715 0.27376 0.27739 0.28504 0.28753 0.29022 0.29298 0.29766 0.30294 0.31266 0.32991 0.34901 0.36748 0.44291 0.44442 0.45101 0.46331 0.46952 0.48087 0.50332 0.51232 0.52893 0.53652 0.54293 0.55151 0.56412 0.57031 0.57394 0.59031 0.59863 0.60758 0.61956 0.63645 0.64254 0.65035 0.67186 0.67497 0.68645 0.93366 0.94232 0.95303 0.96133 0.97104 0.99296 1.00636 1.01347 1.02572 1.03488 1.04228 1.04415 1.05248 1.05928 1.06033 1.06296 1.07266 1.08103 1.08434 1.08637 1.09151 1.10808 1.11614 1.12573 1.13636 1.14873 1.16368 1.20636 1.22737 1.24806 1.26164 1.28454 1.29772 1.30017 1.31636 1.32061 1.33120 1.34867 1.35455 1.37192 1.37736 1.38880 1.40198 1.42238 1.43509 1.44408 1.45044 1.46588 1.48267 1.49583 1.50355 1.54041 1.55333 1.56308 1.57861 1.59542 1.59884 1.61073 1.63718 1.64276 1.66494 1.67645 1.71253 1.72697 1.73228 1.74969 1.77562 1.77861 1.79840 1.80793 1.81844 1.83433 2.01989 2.04183 2.04789 2.05208 2.05867 2.15686 2.23078 2.25522 2.29010 2.31819 2.33589 2.34939 2.35636 2.37836 2.39150 2.40460 2.43177 2.47139 2.52502 2.55338 2.57423 2.58548 2.61174 2.67089 2.69211 2.70395 2.71220 2.71686 2.72492 2.75817 2.77399 2.78904 2.80232 2.82830 2.85300 2.86435 3.06956 3.07523 3.09042 3.09620 3.10019 3.10285 3.10646 3.11721 3.12880 3.13207 3.14367 3.15552 3.15996 3.16714 3.17089 3.19170 3.20920 3.21513 3.28346 3.30476 3.30920 3.32058 3.32860 3.33783 3.35541 3.36132 3.40348 3.68691 3.69265 3.70021 3.71396 3.72511 3.73232 3.74389 3.75422 3.78318 3.90486 3.91028 3.91455 3.91896 3.93318 3.94021 3.94640 3.95924 3.96042 4.99831 5.00362 5.02056 5.02375 5.02888 5.03584 5.04996 5.07345 5.08401 5.35245 5.38716 5.39362 5.44157 5.44293 5.45298 5.47448 5.52268 5.54196 5.65153 5.65958 5.66358 5.66714 5.67789 5.68105 5.74163 5.76243 5.79146 49.87501 49.90903 49.91554 49.91837 49.92334 49.92829 49.93935 49.94446 49.97982 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 -0.780522 0.401850 0.359570 0.320251 0.347367 0.386631 -0.785829 0.403708 -0.752682 0.337901 0.384536 0.413470 -0.773176 0.435011 -0.745485 0.423690 -0.751625 0.377814 -0.780835 0.394685 0.366160 -0.755122 0.352615 0.402794 -0.746425 0.373403 0.390247 -0.00000 -5.5459 0.3925 6.7224 8.7237 -51.8178 -48.9458 -77.2653 16.1240 -5.8251 -3.2618 7.5252 10.3972 -17.9224 16.1240 -5.8251 -3.2618 -17.8571 14.1849 36.9345 -44.8812 25.4131 27.9910 -20.9071 -25.5372 34.8927 -9.7111 -1077.2900 -694.7275 -762.4544 211.3007 -103.1086 75.0351 3.4007 -4.1452 -71.8244 -294.5753 -309.6852 -261.2879 34.4815 3.7829 -1.9439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF78 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307958 RMSD=1.590e-09 PG=C01 [X(H18O9)] 0 2.7936876407 0.5640170689 0.3836970103 0 2.259197442 1.1840547923 -0.1686533549 0 3.6538430767 0.9793333281 0.5188269058 0 -3.7037089494 0.7804094783 1.0559801131 0 -2.7934782479 -1.6370582542 -1.3986351521 0 2.3908582491 -1.0822645658 -0.3572089748 0 0.9819476992 2.0073800879 -1.0820249591 0 0.6585869445 1.2223410149 -1.5784367455 0 -0.7709752023 2.0259762944 1.1330093618 0 -0.7703473862 2.7816911186 1.7335542675 0 0.3376334083 2.1191664394 -0.3547536964 0 -0.2688177052 1.307577656 1.5937783609 0 -2.107095653 -1.1175925635 -0.9623321914 0 -2.5673609135 -0.3601031868 -0.5249630939 0 -3.1806537993 1.0459300007 0.2896202493 0 -2.3549677224 1.4340760825 0.6609129912 0 1.9882572378 -1.8682715398 -0.7754488096 0 1.2447095456 -2.1036395082 -0.1857889731 0 0.2032096097 -0.3445070763 -2.3612957848 0 -0.6468569816 -0.5889483262 -1.9427169809 0 0.8610066196 -0.9102195485 -1.9052021261 0 -0.3158015369 -2.2167178752 0.7940021665 0 -0.642094515 -3.0111158324 1.2335721961 0 -1.0347750347 -1.913774741 0.1938961161 0 0.7047656483 -0.0133538372 2.1728138146 0 1.5180914093 0.1613849411 1.6584873889 0 0.3202671305 -0.8124944963 1.7562166221 Gaussian 16 30-Sep-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:2.7937,.564,.3837;2.2592,1.1841,-.1687;3.6538,.9793,.5188;-3.7037,.7804,1.056;-2.7935,-1.6371,-1.3986;2.3909,-1.0823,-.3572;.9819,2.0074,-1.082;.6586,1.2223,-1.5784;-.771,2.026,1.133;-.7703,2.7817,1.7336;.3376,2.1192,-.3548;-.2688,1.3076,1.5938;-2.1071,-1.1176,-.9623;-2.5674,-.3601,-.525;-3.1807,1.0459,.2896;-2.355,1.4341,.6609;1.9883,-1.8683,-.7754;1.2447,-2.1036,-.1858;.2032,-.3445,-2.3613;-.6469,-.5889,-1.9427;.861,-.9102,-1.9052;-.3158,-2.2167,.794;-.6421,-3.0111,1.2336;-1.0348,-1.9138,.1939;.7048,-.0134,2.1728;1.5181,.1614,1.6585;.3203,-.8125,1.7562; 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 CONF78 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 45 611.0611714579 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) -0.0261005584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987531 0.000000 0.964684 1.568304 0.000000 6.535668 6.100730 7.379815 0.000000 6.264013 5.916170 7.217348 3.563398 0.000000 1.849718 2.277958 2.571528 6.527665 5.316927 0.000000 2.741175 1.772986 3.280035 5.294516 5.256997 3.472217 0.000000 2.973552 2.133286 3.664577 5.115181 4.486117 3.131033 0.983500 0.000000 3.924999 3.403690 4.588213 3.187208 4.890559 4.677510 2.824794 3.168820 0.000000 4.409369 3.917777 4.929251 3.615086 5.781783 5.412455 3.405522 3.929721 0.965277 0.000000 2.999333 2.145105 3.613808 4.484962 5.000277 3.803275 0.978039 1.550712 1.857723 2.455115 0.000000 3.375814 3.084199 4.080506 3.516477 4.898911 4.073276 3.035467 3.306099 0.990236 1.563355 2.196187 0.000000 5.353250 4.999202 6.307087 3.197682 0.965052 4.538613 4.395676 3.674762 4.007206 4.925354 4.101519 3.974219 0.000000 5.515478 5.080064 6.448796 2.256421 1.563664 5.013342 4.302660 3.744419 3.416028 4.266266 3.822923 3.543095 0.988396 0.000000 5.994485 5.460868 6.838663 0.965088 3.193515 5.999112 4.486987 4.273234 2.734657 3.302634 3.734354 3.201262 2.720430 1.736837 0.000000 5.229006 4.694807 6.027668 1.549987 3.723694 5.467303 3.808085 3.760456 1.755635 2.340437 2.958214 2.288725 3.034366 2.161132 0.985024 0.000000 2.812182 3.123829 3.543752 6.539734 4.827713 0.977148 4.015884 3.459003 5.140111 5.960465 4.336036 4.560005 4.167776 4.805307 6.028647 5.642007 0.000000 3.136884 3.440700 3.975567 5.860595 4.242129 1.544749 4.215776 3.653102 4.780789 5.622347 4.322433 4.134492 3.579093 4.205572 5.452490 5.117618 0.977732 0.000000 3.882136 3.372131 4.685566 5.311047 3.402579 3.057198 2.788250 1.809765 4.333405 5.242969 3.180247 4.312169 2.809319 3.323917 4.517876 4.340665 2.832519 2.985314 0.000000 4.310322 3.838749 5.197569 4.495739 2.450009 3.461923 3.183507 2.262223 4.038976 4.989131 3.290096 4.030698 1.836550 2.398068 3.751837 3.713376 3.153254 2.993177 0.978557 0.000000 3.338815 3.058844 4.152862 5.697671 3.760341 2.183192 3.033914 2.166925 4.529386 5.434342 3.443108 4.293948 3.121160 3.736495 4.997878 4.735310 1.861424 2.127877 0.980178 1.542166 0.000000 4.191630 4.372937 5.103777 4.530929 3.358950 3.152504 4.800691 4.290108 4.280486 5.106218 4.532826 3.614209 2.738891 3.202531 4.371116 4.183803 2.809498 1.846069 3.705462 3.201385 3.221416 0.000000 5.030752 5.289914 5.906744 4.876544 3.666743 3.930630 5.760625 5.246077 5.039744 5.815758 5.459161 4.349735 3.248639 3.718463 4.878007 4.798083 3.501572 2.529452 4.555043 3.994463 4.065093 0.964757 0.000000 4.564275 4.536325 5.518949 3.889091 2.388674 3.567925 4.590272 3.980435 4.058714 4.948522 4.295246 3.594923 1.766534 2.297710 3.657022 3.628928 3.174968 2.318676 3.244104 2.543769 3.001221 0.984289 1.561820 0.000000 2.810319 3.054916 3.523941 4.616495 5.256365 3.222808 3.841116 3.949804 2.723577 3.190797 3.327315 1.740117 4.353739 4.255003 4.445783 3.707137 3.712186 3.197474 4.573770 4.369873 4.178396 2.792399 3.418009 3.248648 0.000000 1.847796 2.221156 2.555250 5.292769 5.583013 2.524167 3.347470 3.513126 2.998775 3.479740 3.046232 2.123909 4.652576 4.661580 4.973371 4.197080 3.203842 2.933672 4.259518 4.268334 3.778886 3.125039 3.861569 3.601172 0.978041 0.000000 3.145855 3.383901 3.981772 4.384069 4.508703 2.970975 4.055259 3.921088 3.104209 3.756078 3.612635 2.206380 3.657278 3.707672 4.226239 3.661100 3.210325 2.508592 4.145675 3.829806 3.702423 1.817219 2.456264 2.343033 0.979805 1.546860 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:2.6363,1.121,.1404;2.0462,1.3891,-.6047;3.4127,1.6923,.1025;-3.8451,.5012,.7078;-2.4303,-2.4788,-.6397;2.5362,-.7252,.0872;.7135,1.5835,-1.7578;.5447,.6273,-1.9148;-1.1489,2.1485,.2895;-1.3001,3.064,.5554;.0179,1.8539,-1.1257;-.5702,1.7509,.9878;-1.8591,-1.7275,-.4383;-2.4555,-.948,-.3218;-3.3249,.5397,-.1041;-2.5922,1.1697,.0868;2.2848,-1.6657,.0032;1.5529,-1.7799,.6413;.383,-1.171,-2.0369;-.4424,-1.3757,-1.5528;1.0921,-1.4056,-1.4021;-.0266,-1.7699,1.5969;-.252,-2.3813,2.3083;-.747,-1.8392,.9297;.5594,.9268,2.0236;1.365,1.0257,1.4779;.3278,-.0221,1.946; 0.8205572 0.6477996 0.5661361 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= 1.44D-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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337877476061 -688.354746886166 -0.016869410105 -688.354818376565 -0.000071490399 -688.354831343506 -0.000012966942 -688.354838338245 -0.000006994739 -688.354838393657 -0.000000055412 -688.354838407895 -0.000000014238 -688.354838408229 -0.000000000334 -688.354838408 8 6.859061217259e+02 -2.849690172402e+03 8.643842863710e+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. PT1162.200S Fri Sep 30 21:31:42 2022 -19.12994 -19.12967 -19.12924 -19.12748 -19.12464 -19.11514 -19.11234 -19.11169 -19.11129 -1.02872 -1.02113 -1.01914 -1.01359 -1.00551 -1.00281 -0.99761 -0.99487 -0.98595 -0.54459 -0.54093 -0.53795 -0.53637 -0.53025 -0.52383 -0.52164 -0.51988 -0.51584 -0.44618 -0.42977 -0.41818 -0.40692 -0.40149 -0.39308 -0.38647 -0.38254 -0.36696 -0.33188 -0.32994 -0.32802 -0.32661 -0.32373 -0.31872 -0.31700 -0.31528 -0.31077 0.00344 0.03772 0.04294 0.05769 0.07200 0.08240 0.09250 0.09914 0.10539 0.11800 0.12162 0.13148 0.13726 0.14574 0.14910 0.15061 0.15552 0.16542 0.17707 0.18133 0.18354 0.19597 0.19873 0.20528 0.21016 0.21647 0.21901 0.22721 0.23708 0.24034 0.24050 0.25147 0.25790 0.26020 0.26369 0.27029 0.27468 0.28029 0.28307 0.28509 0.28948 0.29530 0.29952 0.30653 0.31926 0.33346 0.36265 0.40425 0.41578 0.42756 0.44517 0.45529 0.45757 0.47386 0.48872 0.49397 0.50594 0.51005 0.51549 0.52021 0.52782 0.53615 0.54281 0.54969 0.55394 0.56402 0.57490 0.58013 0.58901 0.59751 0.60602 0.61570 0.63502 0.64475 0.64926 0.66306 0.67864 0.68337 0.68984 0.69243 0.70501 0.72412 0.73792 0.75232 0.75847 0.76967 0.79766 0.80327 0.81749 0.82771 0.83032 0.83285 0.84546 0.85427 0.86313 0.87113 0.88027 0.88500 0.89066 0.89649 0.90589 0.90704 0.91461 0.91608 0.92774 0.93775 0.94363 0.95006 0.95420 0.96456 0.96764 0.97560 0.99240 1.00614 1.00947 1.01530 1.02342 1.02938 1.03744 1.04248 1.04964 1.05371 1.06154 1.06692 1.08042 1.08519 1.08755 1.10400 1.10825 1.11636 1.12618 1.13505 1.14215 1.15344 1.16109 1.18165 1.18811 1.18845 1.20183 1.21730 1.22269 1.23419 1.23982 1.24434 1.25776 1.26052 1.28386 1.29714 1.30037 1.31445 1.32838 1.35396 1.36072 1.36973 1.37880 1.38706 1.39237 1.39762 1.41200 1.41764 1.43953 1.46208 1.47360 1.49955 1.50551 1.51610 1.53709 1.54525 1.55065 1.55602 1.56975 1.57651 1.58056 1.59237 1.60524 1.62372 1.65066 1.66830 1.69435 1.72077 1.74850 1.75781 1.77129 1.78254 1.80032 1.82314 1.86376 1.89124 1.89819 1.96851 1.98916 2.05496 2.05650 2.08762 2.09711 2.11473 2.14274 2.20823 2.21733 2.23630 2.23937 2.25003 2.27695 2.28329 2.34015 2.35561 2.36495 2.70960 2.71391 2.72146 2.73971 2.74623 2.74925 2.76329 2.77641 2.80573 2.83599 2.84696 2.87224 2.88623 2.89195 2.93513 2.94649 2.97968 3.05083 3.07573 3.10498 3.13842 3.16500 3.17107 3.19337 3.20016 3.21807 3.23178 3.24198 3.25550 3.27129 3.28121 3.29377 3.31691 3.32213 3.33466 3.34397 3.36169 3.37580 3.38784 3.40435 3.40846 3.41138 3.43375 3.43796 3.44515 3.45046 3.45388 3.47866 3.48343 3.48625 3.50264 3.50462 3.50975 3.51875 3.52879 3.53570 3.54833 3.56028 3.57939 3.59060 3.59898 3.61392 3.63829 3.79139 3.82890 3.83477 3.83699 3.87646 3.88843 3.95148 3.95515 4.00024 4.01114 4.02370 4.03577 4.04052 4.05763 4.11202 4.13553 4.15538 4.16577 4.17694 4.18490 4.19329 4.21063 4.21726 4.22864 4.25141 4.26889 4.29010 4.31335 4.32051 4.33951 4.36975 4.37744 4.39160 4.42208 4.42396 4.43097 4.64006 4.64485 4.64703 4.64765 4.66058 4.68879 4.76193 4.77656 4.81498 4.82927 4.83954 4.85132 4.86723 4.89050 4.89526 4.90550 4.91936 4.92755 5.02196 5.03858 5.04467 5.05364 5.05817 5.14493 5.14991 5.16190 5.18428 5.19321 5.20289 5.21149 5.22302 5.22641 5.25230 5.25424 5.26718 5.27858 5.28985 5.29391 5.30717 5.32256 5.32553 5.33381 5.33631 5.36112 5.36985 5.37093 5.38282 5.39611 5.40593 5.41279 5.41554 5.42284 5.43924 5.44464 5.45297 5.46040 5.46762 5.47580 5.48366 5.51994 5.53277 5.55480 5.56676 5.57663 5.58233 5.58509 5.59045 5.59520 5.60329 5.60937 5.62318 5.62927 5.65291 5.67254 5.70043 5.70145 5.71362 5.73571 5.75570 5.76679 5.78247 5.78426 5.80932 5.83418 5.85105 5.88694 5.89338 5.93918 5.95127 5.95532 6.92901 6.95598 6.95976 6.97632 6.98490 6.99447 7.00233 7.01622 7.01850 7.02317 7.03250 7.04830 7.06619 7.07859 7.10810 7.12072 7.13399 7.18201 14.36361 14.37298 14.37957 14.38192 14.38440 14.38660 14.38765 14.39529 14.39793 14.39872 14.40407 14.40583 14.41529 14.42430 14.43132 14.44014 14.44444 14.45109 14.46209 14.46566 14.46860 14.47250 14.48314 14.49419 14.50590 14.51484 14.52088 14.66893 14.67385 14.67598 14.68070 14.68571 14.69540 14.70254 14.71610 14.72450 15.04922 15.05684 15.06273 15.06420 15.06987 15.07786 15.08387 15.08831 15.09160 50.01185 50.02040 50.03019 50.03761 50.04327 50.06752 50.08091 50.08493 50.10478 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 -0.746416 0.443144 0.322114 0.297875 0.298237 0.397653 -0.872161 0.447705 -0.778729 0.297427 0.416312 0.486302 -0.767059 0.490230 -0.815184 0.503833 -0.826829 0.410955 -0.841815 0.422290 0.411308 -0.741171 0.309491 0.446696 -0.844021 0.401029 0.430782 -0.00000 -5.3999 0.3822 6.4446 8.4165 -51.2416 -48.5517 -75.9954 15.6790 -5.6248 -3.1604 7.3546 10.0446 -17.3992 15.6790 -5.6248 -3.1604 -17.2328 13.9161 35.5028 -43.3042 24.3288 26.3452 -20.1650 -24.7218 33.8172 -9.3276 -1066.6719 -691.7285 -748.8209 206.4262 -98.7093 72.1269 2.5812 -5.3919 -69.6087 -292.0783 -308.1473 -257.5248 34.2597 3.4681 -1.3029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF78 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3548384 RMSD=7.697e-09 Dipole=-2.0819376,-0.5055219,2.5248195 Quadrupole=9.3528625,2.3098884,-11.6627509,12.1799149,0.2660947,4.7496144 PG=C01 [X(H18O9)] 0 2.7936876407 0.5640170689 0.3836970103 0 2.259197442 1.1840547923 -0.1686533549 0 3.6538430767 0.9793333281 0.5188269058 0 -3.7037089494 0.7804094783 1.0559801131 0 -2.7934782479 -1.6370582542 -1.3986351521 0 2.3908582491 -1.0822645658 -0.3572089748 0 0.9819476992 2.0073800879 -1.0820249591 0 0.6585869445 1.2223410149 -1.5784367455 0 -0.7709752023 2.0259762944 1.1330093618 0 -0.7703473862 2.7816911186 1.7335542675 0 0.3376334083 2.1191664394 -0.3547536964 0 -0.2688177052 1.307577656 1.5937783609 0 -2.107095653 -1.1175925635 -0.9623321914 0 -2.5673609135 -0.3601031868 -0.5249630939 0 -3.1806537993 1.0459300007 0.2896202493 0 -2.3549677224 1.4340760825 0.6609129912 0 1.9882572378 -1.8682715398 -0.7754488096 0 1.2447095456 -2.1036395082 -0.1857889731 0 0.2032096097 -0.3445070763 -2.3612957848 0 -0.6468569816 -0.5889483262 -1.9427169809 0 0.8610066196 -0.9102195485 -1.9052021261 0 -0.3158015369 -2.2167178752 0.7940021665 0 -0.642094515 -3.0111158324 1.2335721961 0 -1.0347750347 -1.913774741 0.1938961161 0 0.7047656483 -0.0133538372 2.1728138146 0 1.5180914093 0.1613849411 1.6584873889 0 0.3202671305 -0.8124944963 1.7562166221