Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization acidity/ CONF46 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.4288,.5103,-.6677;.4937,1.7661,.4791;1.0934,.7213,-1.3311;-.8817,1.4256,-1.1841;-.3033,-.7995,-1.2004;1.2531,-.2766,.4752;-.3048,-2.7201,1.0989;-.5771,-2.4571,.2026;.4977,2.4617,1.1819;.0189,2.0553,1.909;.4303,-2.1087,1.2779;1.5748,-.2006,1.9858;-.7641,-1.6457,-1.4941;-.0806,-2.1439,-1.9518;-1.6505,1.9971,-1.44;-1.7091,2.6265,-.717;1.7149,-.7655,1.2205; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187249/Gau-5452.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187249/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #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 acidity/ CONF46 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 13 10 17 17 14 16 1.7019 0.9624 1.6799 1.5923 1.6139 0.9888 0.9915 1.0073 1.0039 0.973 0.9727 1.89 0.9607 1.8596 0.9615 0.9617 0.9604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 3 3 3 4 4 5 8 2 5 5 8 4 6 6 11 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 17 17 17 3 4 5 6 4 5 6 5 6 6 11 10 8 14 14 16 11 12 12 106.0431 80.493 148.2052 82.1329 101.9625 105.5016 104.0292 89.2356 151.857 94.0519 102.1935 103.7936 93.0737 104.4059 97.7303 103.3426 93.2608 103.7547 107.4019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 13 17 9 15 13 17 13 17 12 10 7 7 2 4 12 10 7 7 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.1463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.6734 177.3541 177.9958 168.2035 167.4394 182.9847 179.4333 179.7152 183.0122 172.4135 186.4008 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 3 4 5 6 2 2 3 3 4 4 6 6 2 3 5 6 2 2 3 3 4 4 5 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 13 13 17 17 10 10 10 10 8 14 8 14 8 14 8 14 16 16 16 16 11 12 11 12 11 12 11 12 5 14 6 12 -163.9396 96.3698 22.6715 -61.7822 -54.2667 -152.651 131.6265 33.2421 -125.9716 135.644 26.0239 -72.3604 -8.8201 -113.0677 141.0027 42.3054 123.3505 15.0349 -132.2106 119.4738 70.2082 -38.1074 -24.9903 -133.3058 -21.9188 82.4394 19.1579 123.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 277.9697863267 17 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= 198 RedAO= T EigKep= 4.33D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 69 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00035 0.00083 0.00138 0.00282 0.00530 0.00608 0.00658 0.00935 0.01318 0.01442 0.01508 0.01775 0.01940 0.02155 0.02523 0.02597 0.02819 0.02898 0.03531 0.04115 0.04782 0.05422 0.05757 0.06144 0.06900 0.06934 0.08080 0.08889 0.09350 0.10229 0.13767 0.16512 0.17377 0.43624 0.47407 0.49212 0.50587 0.52313 0.54456 0.54930 0.55111 0.55411 0.58541 0.64009 -8.97560430e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.19652 1.82275 3.17705 3.09565 3.10743 1.88456 1.88710 1.90369 1.90158 1.85043 1.84966 3.49908 1.82204 3.49966 1.82305 1.82248 1.82182 1.86565 1.41308 2.52605 1.40265 1.83500 1.88689 1.85377 1.50031 2.56567 1.63869 1.78603 1.82424 1.68136 1.83717 1.90939 1.82365 1.67155 1.82994 1.98031 3.13885 3.14058 3.08969 3.11207 2.93720 2.93230 3.17220 3.15632 3.07389 3.15564 3.07654 3.25882 -1.73003 2.75483 1.54051 0.08672 -1.18278 -3.13922 2.07098 0.11455 -2.38664 1.94012 0.17820 -1.77823 0.06067 -1.77468 2.62975 1.04669 2.31432 0.29305 -2.13740 2.12452 1.31373 -0.70754 -0.21678 -2.23804 -0.09627 1.77415 0.15937 2.03102 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00051 0.00000 0.00001 -0.00037 0.00026 -0.00002 0.00001 0.00012 -0.00003 0.00000 -0.00001 -0.00042 0.00000 -0.00055 0.00001 -0.00001 0.00002 -0.00024 0.00001 0.00005 -0.00000 0.00048 0.00021 -0.00018 -0.00010 -0.00030 -0.00008 -0.00007 0.00008 -0.00013 -0.00010 0.00075 -0.00010 0.00014 -0.00010 0.00062 0.00001 0.00009 0.00029 -0.00033 -0.00008 0.00015 -0.00029 -0.00003 0.00009 -0.00005 0.00034 -0.00005 -0.00007 -0.00063 -0.00044 -0.00023 -0.00007 -0.00084 -0.00023 -0.00101 0.00023 -0.00055 -0.00006 -0.00084 0.00315 0.00343 0.00324 0.00356 0.00009 -0.00055 -0.00013 -0.00077 -0.00049 -0.00113 0.00001 -0.00063 -0.00014 -0.00018 0.00032 0.00040 -0.00021 -0.00001 0.00011 0.00007 -0.00005 -0.00005 -0.00004 -0.00011 -0.00002 0.00002 0.00005 0.00004 -0.00002 0.00012 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00009 -0.00001 0.00035 -0.00002 -0.00007 0.00007 -0.00026 -0.00016 0.00004 -0.00009 0.00018 0.00019 -0.00018 0.00003 0.00000 0.00022 -0.00003 0.00009 -0.00027 -0.00003 0.00024 -0.00005 -0.00007 0.00022 0.00024 -0.00015 -0.00013 -0.00024 0.00020 0.00017 -0.00017 -0.00015 0.00010 0.00017 0.00025 -0.00021 -0.00014 0.00017 0.00025 -0.00008 -0.00001 -0.00010 0.00001 -0.00000 0.00012 0.00011 0.00004 0.00007 0.00000 -0.00000 -0.00007 -0.00000 -0.00007 0.00028 0.00052 -0.00017 0.00007 0.00030 -0.00001 0.00012 -0.00030 0.00020 -0.00007 -0.00003 0.00001 -0.00005 0.00003 0.00004 -0.00038 -0.00001 -0.00043 -0.00001 -0.00001 0.00000 -0.00028 -0.00001 0.00014 -0.00001 0.00084 0.00020 -0.00025 -0.00003 -0.00056 -0.00024 -0.00003 -0.00001 0.00004 0.00009 0.00056 -0.00007 0.00014 0.00012 0.00059 0.00010 -0.00018 0.00026 -0.00009 -0.00012 0.00007 -0.00007 0.00020 -0.00005 -0.00018 0.00010 0.00014 0.00010 -0.00080 -0.00058 -0.00013 0.00011 -0.00059 -0.00044 -0.00114 0.00040 -0.00030 -0.00015 -0.00085 0.00305 0.00345 0.00324 0.00368 0.00020 -0.00051 -0.00006 -0.00076 -0.00049 -0.00120 0.00000 -0.00070 0.00014 0.00034 0.00015 0.00047 3.19682 1.82274 3.17717 3.09535 3.10763 1.88449 1.88707 1.90371 1.90154 1.85045 1.84970 3.49870 1.82203 3.49923 1.82304 1.82247 1.82183 1.86537 1.41307 2.52619 1.40263 1.83583 1.88709 1.85353 1.50028 2.56511 1.63844 1.78600 1.82422 1.68141 1.83726 1.90995 1.82358 1.67169 1.83005 1.98090 3.13894 3.14040 3.08995 3.11198 2.93707 2.93238 3.17213 3.15653 3.07383 3.15546 3.07664 3.25897 -1.72993 2.75403 1.53993 0.08659 -1.18268 -3.13981 2.07054 0.11341 -2.38623 1.93982 0.17805 -1.77908 0.06372 -1.77123 2.63299 1.05037 2.31452 0.29254 -2.13746 2.12376 1.31324 -0.70874 -0.21677 -2.23875 -0.09613 1.77449 0.15952 2.03149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.001736 0.000535 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.173787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 13 10 17 17 14 16 1.6915 0.9646 1.6812 1.6381 1.6444 0.9973 0.9986 1.0074 1.0063 0.9792 0.9788 1.8516 0.9642 1.8519 0.9647 0.9644 0.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 5 8 2 5 5 8 4 6 6 11 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 17 17 17 3 4 5 6 4 5 6 5 6 6 11 10 8 14 14 16 11 12 12 106.894 80.9636 144.7318 80.3657 105.1377 108.111 106.2134 85.9617 147.002 93.8898 102.332 104.5211 96.3349 105.2622 109.3998 104.4876 95.7727 104.8476 113.4635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 1 7 7 1 1 1 1 7 2 4 5 6 8 11 2 4 5 6 8 9 15 13 17 13 17 9 15 13 17 13 12 10 7 7 2 4 12 10 7 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.942 177.0262 178.3082 168.289 168.0087 181.7535 180.844 176.1208 180.8049 176.2725 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 3 4 5 6 2 2 3 3 4 4 6 6 2 3 5 6 2 2 3 3 4 4 5 5 11 11 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 13 13 17 10 10 10 10 8 14 8 14 8 14 8 14 16 16 16 16 11 12 11 12 11 12 11 12 5 14 6 -99.1232 157.8403 88.2648 4.9684 -67.7685 -179.8638 118.6587 6.5634 -136.7442 111.1605 10.21 -101.8853 3.4762 -101.6815 150.6737 59.9711 132.6008 16.7907 -122.4639 121.7261 75.271 -40.539 -12.4204 -128.2305 -5.5159 101.6514 9.1313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0137908459 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.4288,.5103,-.6677;.4937,1.7661,.4791;1.0934,.7213,-1.3311;-.8817,1.4256,-1.1841;-.3033,-.7995,-1.2004;1.2531,-.2766,.4752;-.3048,-2.7201,1.0989;-.5771,-2.4571,.2026;.4977,2.4616,1.1819;.0189,2.0554,1.909;.4303,-2.1087,1.2779;1.5748,-.2006,1.9858;-.7641,-1.6457,-1.4941;-.0806,-2.1439,-1.9518;-1.6505,1.9971,-1.44;-1.7091,2.6265,-.717;1.7149,-.7655,1.2205; 0.000000 1.701941 0.000000 0.962425 2.174446 0.000000 1.679902 2.184997 2.102036 0.000000 1.592276 3.168367 2.068995 2.299140 0.000000 1.613929 2.179318 2.069810 3.195034 2.345906 0.000000 3.754226 4.598665 4.438804 4.767774 2.995846 2.964209 0.000000 3.251887 4.365661 3.904515 4.134160 2.188802 2.859830 0.972976 0.000000 2.689555 0.988775 3.114304 2.928236 4.117310 2.927111 5.244146 5.129193 0.000000 3.032283 1.534154 3.665036 3.282588 4.233492 3.002824 4.854455 4.861025 0.960715 0.000000 3.262621 3.956860 3.905896 4.502733 2.897250 2.162902 0.972669 1.514115 4.571887 4.231681 0.000000 2.976536 2.703148 3.476184 4.327547 3.746686 1.546371 3.266036 3.591983 2.982273 2.741529 2.334933 0.000000 2.598925 4.137205 3.013266 3.089158 1.007315 3.133962 2.844072 1.889975 5.061993 5.088438 3.053682 4.434923 0.000000 2.992204 4.639814 3.158034 3.738003 1.556167 3.340053 3.112694 2.232918 5.600541 5.705240 3.270055 4.692714 0.961734 0.000000 2.670370 2.886888 3.027930 0.991545 3.113481 4.155568 5.523505 4.867311 3.421306 3.742525 5.345565 5.193173 3.749531 4.458137 0.000000 3.008603 2.650149 3.443926 1.531340 3.734692 4.315557 5.818593 5.288742 2.916022 3.195053 5.565935 5.107055 4.443996 5.189815 0.960381 0.000000 2.616660 2.906921 3.017889 4.162422 3.151975 1.003888 2.813263 3.025101 3.449277 3.362693 1.859565 0.961495 3.780141 3.897102 5.102613 5.194594 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5584,-.1386,.7362;1.5777,1.0666,.0997;.7793,-.2076,1.6704;1.7306,-1.1118,.0284;-.5198,-1.2792,.4685;-.5237,1.0574,.6774;-2.782,.0633,-.9652;-2.3334,-.7315,-.6278;2.1353,1.7673,-.3195;1.6861,1.9522,-1.1484;-2.3247,.7761,-.4868;-.7537,2.4315,.0065;-1.2268,-1.9699,.2742;-1.7348,-2.028,1.0888;2.4439,-1.6387,-.4152;2.9429,-.9745,-.8971;-1.1946,1.7977,.5795; 1.8699935 1.2064001 0.8348508 -19.10524 -19.10401 -19.10342 -19.10160 -19.09978 -19.06105 -1.00316 -0.99490 -0.99181 -0.98914 -0.98336 -0.91710 -0.51709 -0.51541 -0.51229 -0.50852 -0.50116 -0.42244 -0.40153 -0.39572 -0.39064 -0.37997 -0.37010 -0.31146 -0.30830 -0.30667 -0.30587 -0.30407 -0.27109 -0.27053 0.01407 0.05386 0.05963 0.08429 0.09276 0.10800 0.11594 0.12842 0.13012 0.15321 0.15501 0.16444 0.16665 0.17294 0.18200 0.18820 0.19729 0.21099 0.22309 0.23341 0.23907 0.24077 0.24712 0.26050 0.26534 0.27828 0.29103 0.30233 0.32117 0.32727 0.34495 0.34518 0.39393 0.43153 0.46839 0.50869 0.52270 0.53468 0.54630 0.55210 0.58484 0.60677 0.61121 0.63447 0.64462 0.65403 0.93458 0.95408 0.96241 0.97232 0.98763 0.99052 0.99562 1.00911 1.02041 1.03672 1.04348 1.05554 1.06695 1.07970 1.09746 1.12372 1.20370 1.21961 1.23445 1.27104 1.27692 1.29329 1.30721 1.32534 1.32837 1.33477 1.36054 1.38095 1.38860 1.41611 1.45573 1.48765 1.49936 1.51688 1.53364 1.55171 1.56690 1.59252 1.61756 1.63207 1.66235 1.71367 1.72916 1.76122 1.77761 1.80960 1.85245 2.05507 2.06066 2.06958 2.08340 2.09253 2.29411 2.35296 2.45106 2.47782 2.51155 2.52005 2.56034 2.58071 2.61237 2.63691 2.69286 2.75862 2.77254 2.77740 2.80432 2.91564 2.94500 3.07613 3.10518 3.11546 3.11929 3.12299 3.13553 3.14918 3.15395 3.16272 3.16600 3.20060 3.21616 3.23810 3.32724 3.33910 3.34635 3.36766 3.39542 3.67103 3.69120 3.71655 3.74854 3.77454 3.89479 3.91839 3.92916 3.95017 3.97577 3.98864 4.95472 4.95943 4.97941 5.02602 5.05208 5.22711 5.23216 5.33977 5.34582 5.36184 5.40680 5.44190 5.61231 5.64541 5.69712 5.70841 5.73547 5.75883 49.88944 49.89642 49.91524 49.92587 49.93830 50.03212 1-A. 0.8053 2.8220 1.7035 3.3932 -77.6221 -61.2503 -40.9405 5.3297 -9.0701 -10.6915 -17.6844 -1.3127 18.9971 5.3297 -9.0701 -10.6915 21.7531 32.8941 10.2520 -30.6504 -9.0901 19.4439 16.8189 -3.2690 -5.5412 5.2665 -1240.7986 -674.0774 -134.9768 25.0973 -101.1245 16.6113 -57.2040 -25.0692 -21.8283 -355.6009 -195.0710 -114.9225 -20.1548 0.2188 22.4026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.4361,.5474,-.6342;.3961,1.7991,.5029;1.1479,.7526,-1.2519;-.9017,1.3861,-1.2116;-.3257,-.8021,-1.165;1.1404,-.2161,.6406;-.0988,-2.9381,.966;-.4261,-2.5976,.1082;.3449,2.5277,1.1819;.8182,2.1794,1.9464;.4973,-2.2204,1.2621;1.322,-.1614,2.1913;-.8342,-1.6338,-1.4192;-.3554,-2.0047,-2.1696;-1.7037,1.877,-1.5478;-1.7675,2.6528,-.9791;1.5447,-.7017,1.4237; 0.000000 1.691528 0.000000 0.964557 2.177134 0.000000 1.681220 2.189625 2.145651 0.000000 1.638145 3.173255 2.143888 2.263209 0.000000 1.644381 2.152727 2.126050 3.188686 2.398537 0.000000 3.872445 4.785513 4.482740 4.907658 3.025744 3.008457 0.000000 3.344558 4.490382 3.943543 4.223502 2.203410 2.899811 0.979203 0.000000 2.688501 0.997265 3.117629 2.930264 4.128653 2.907674 5.488079 5.293081 0.000000 3.077095 1.551250 3.517634 3.682420 4.458573 2.747294 5.290694 5.267593 0.964184 0.000000 3.355684 4.091886 3.947481 4.591614 2.929102 2.194801 0.978800 1.525218 4.751264 4.464300 0.000000 3.044766 2.748069 3.566764 4.349638 3.793453 1.562299 3.351129 3.651054 3.033988 2.406965 2.404802 0.000000 2.643436 4.122256 3.106710 3.027698 1.007392 3.186141 2.816246 1.851631 5.047191 5.347699 3.050614 4.455640 0.000000 3.081860 4.709222 3.271864 3.565654 1.567300 3.651546 3.281619 2.354769 5.680379 5.985490 3.542618 5.022867 0.964417 0.000000 2.679784 2.936078 3.079496 0.998611 3.036972 4.154401 5.663970 4.939367 3.474427 4.319786 5.434036 5.224082 3.619126 4.156042 0.000000 3.067165 2.757922 3.490679 1.551884 3.748337 4.394304 6.150324 5.527112 3.024535 3.932935 5.822401 5.245590 4.409019 5.010437 0.964067 0.000000 2.650330 2.901977 3.071115 4.157953 3.195308 1.006275 2.812835 3.034634 3.453575 3.016946 1.851939 0.964715 3.822318 4.268533 5.102135 5.291203 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6024,-.0983,.7486;1.6259,1.0624,.0659;.8003,-.1263,1.6922;1.7258,-1.1247,.0338;-.4989,-1.267,.4244;-.4726,1.1286,.5411;-2.9848,.0378,-.704;-2.4526,-.744,-.45;2.223,1.7355,-.3642;1.6771,2.5261,-.4455;-2.431,.7798,-.3863;-.7197,2.4624,-.234;-1.1843,-1.9523,.1498;-1.4872,-2.3524,.9734;2.3861,-1.7349,-.4008;3.0504,-1.1446,-.7745;-1.1447,1.8622,.3904; 1.8807008 1.1878801 0.7965303 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 5.61D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 3.16825259e-01 1.11026664e+00 6.70191148e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.000270321 0.001450489 -0.000776058 -0.000170408 -0.004053019 -0.003833274 0.001869098 0.000778738 -0.001749682 0.003664141 -0.003034813 0.001475936 0.001386263 0.002053887 0.000757191 -0.001836550 0.001503156 -0.002218544 -0.002778590 -0.004774019 0.002854598 -0.001835928 0.001177175 -0.004209928 0.001452988 0.005031829 0.001295001 -0.001561401 -0.000822941 0.003561060 0.004196600 0.003444913 0.001290553 0.000452695 0.001628014 0.003353298 -0.003549312 -0.002566697 0.000574382 0.001293015 -0.001858242 -0.002180208 -0.003704199 0.000185254 -0.003796872 -0.001071689 0.003354938 0.002524866 0.001922955 -0.003498661 0.001077681 0.005031829 0.002535651 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400163105866 -458.400164612484 -0.000001506618 -458.400164624154 -0.000000011670 -458.400164626481 -0.000000002328 -458.400164627717 -0.000000001236 -458.400164627709 0.000000000008 -458.400164627719 -0.000000000010 -458.400164628 7 4.568368210342e+02 -1.646470876951e+03 4.554912304401e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT23300.900S Tue Jul 18 14:03:47 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.143163 0.417824 0.278225 0.434814 0.453723 0.439335 -0.781017 0.378814 -0.747982 0.299390 0.380062 0.304214 -0.781408 0.299000 -0.767096 0.306849 -0.771584 -1.00000 -19.10770 -19.10693 -19.10372 -19.10212 -19.09893 -19.06140 -1.00146 -0.99268 -0.99105 -0.98672 -0.98087 -0.91499 -0.51827 -0.51729 -0.51311 -0.50759 -0.50036 -0.42090 -0.40030 -0.39683 -0.38454 -0.37775 -0.36912 -0.31195 -0.30909 -0.30819 -0.30484 -0.30291 -0.27096 -0.27072 0.01384 0.05234 0.05771 0.08500 0.09352 0.10892 0.11499 0.13070 0.13432 0.14807 0.15158 0.16616 0.17123 0.17730 0.18049 0.18663 0.19964 0.20648 0.22139 0.23086 0.24135 0.25440 0.25684 0.26208 0.26428 0.27152 0.28146 0.29650 0.31328 0.31611 0.31882 0.32945 0.37617 0.40012 0.46538 0.51329 0.52315 0.53265 0.55401 0.55881 0.58192 0.59203 0.61354 0.62739 0.63787 0.64615 0.93558 0.95092 0.96351 0.97073 0.98466 0.98811 1.00064 1.01244 1.01974 1.03225 1.03601 1.05719 1.06963 1.07177 1.10059 1.12271 1.19559 1.21331 1.23791 1.25668 1.26828 1.28496 1.31139 1.32659 1.33256 1.35146 1.37142 1.37223 1.39190 1.42931 1.45675 1.47868 1.50490 1.50904 1.51842 1.53146 1.55661 1.59601 1.61839 1.62438 1.66329 1.68133 1.73222 1.75265 1.76551 1.80380 1.86394 2.05262 2.05549 2.06646 2.08214 2.09696 2.28011 2.33568 2.44442 2.45773 2.48189 2.53655 2.54700 2.56388 2.59540 2.61686 2.69068 2.76072 2.76497 2.76978 2.80706 2.88535 2.93450 3.07207 3.08682 3.09318 3.10876 3.12416 3.13428 3.14068 3.15421 3.15750 3.16361 3.19917 3.20794 3.21607 3.31870 3.32537 3.33763 3.34674 3.38097 3.67864 3.70333 3.70980 3.72980 3.74497 3.89167 3.91063 3.91951 3.93446 3.95389 3.97674 4.95168 4.95547 4.95864 5.01302 5.03767 5.21432 5.22670 5.33820 5.34634 5.35040 5.39133 5.41794 5.60794 5.62914 5.67831 5.68836 5.72024 5.72766 49.87985 49.88655 49.90773 49.91541 49.92913 50.02216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.125691 0.408179 0.280739 0.430866 0.437642 0.419539 -0.788821 0.388975 -0.755716 0.306132 0.382631 0.308481 -0.773649 0.305159 -0.767388 0.309481 -0.766559 -1.00000 5.73055780e-01 1.33746196e+00 1.25611634e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4566 3.3995 3.1927 4.8859 -80.8778 -52.0663 -42.9884 6.4300 -4.6531 -9.5006 -22.2337 6.5778 15.6558 6.4300 -4.6531 -9.5006 46.9097 44.8066 13.3350 -25.8723 -11.6361 20.5364 6.8365 -6.3437 2.7069 11.0084 -1332.3336 -599.7949 -108.4625 -6.4386 -81.6299 75.5090 -71.9167 -7.0782 -12.0349 -347.6658 -205.5369 -119.8678 -6.6175 1.3285 8.3584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4001646 1.346E-9 1.869E-5 2.2255178,-13.3946132,11.1690954,1.729859,-6.7394771,9.9028287 C01 [X(H11O6)] 1.6894796 0.8943896 0.2018702 -0.000022818 0.000020901 -0.000038583 0.000002089 0.000026463 0.000041225 0.000010243 -0.000004662 0.000020307 -0.000027381 -0.000000412 0.000007470 -0.000015731 -0.000029528 -0.000009275 0.000006470 -0.000019902 0.000011105 0.000006022 -0.000034260 0.000001194 0.000008798 0.000002221 -0.000021731 -0.000006685 -0.000027806 -0.000017012 -0.000011801 -0.000002834 -0.000007351 0.000026294 0.000021481 -0.000008986 0.000018505 -0.000006739 -0.000008324 0.000038472 0.000036910 0.000007456 0.000000970 -0.000002077 0.000001688 -0.000004609 -0.000003813 0.000018424 -0.000014171 -0.000011242 0.000004295 -0.000014666 0.000035300 -0.000001900 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.4361,.5474,-.6342;.3961,1.7991,.5029;1.1479,.7526,-1.2519;-.9017,1.3861,-1.2116;-.3257,-.8021,-1.165;1.1404,-.2161,.6406;-.0988,-2.9381,.966;-.4261,-2.5976,.1082;.3449,2.5277,1.1819;.8182,2.1794,1.9464;.4973,-2.2204,1.2621;1.322,-.1614,2.1913;-.8342,-1.6338,-1.4192;-.3554,-2.0047,-2.1696;-1.7037,1.877,-1.5478;-1.7675,2.6528,-.9791;1.5447,-.7017,1.4237; Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization acidity/ CONF46 water EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.4361,.5474,-.6342;.3961,1.7991,.5029;1.1479,.7526,-1.2519;-.9017,1.3861,-1.2116;-.3257,-.8021,-1.165;1.1404,-.2161,.6406;-.0988,-2.9381,.966;-.4261,-2.5976,.1082;.3449,2.5277,1.1819;.8182,2.1794,1.9464;.4973,-2.2204,1.2621;1.322,-.1614,2.1913;-.8342,-1.6338,-1.4192;-.3554,-2.0047,-2.1696;-1.7037,1.877,-1.5478;-1.7675,2.6528,-.9791;1.5447,-.7017,1.4237; Optimization acidity/ CONF46 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF46/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 13 10 17 17 14 16 1.6915 0.9646 1.6812 1.6381 1.6444 0.9973 0.9986 1.0074 1.0063 0.9792 0.9788 1.8516 0.9642 1.8519 0.9647 0.9644 0.9641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 5 8 2 5 5 8 4 6 6 11 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 17 17 17 3 4 5 6 4 5 6 5 6 6 11 10 8 14 14 16 11 12 12 106.894 80.9636 144.7318 80.3657 105.1377 108.111 106.2134 85.9617 147.002 93.8898 102.332 104.5211 96.3349 105.2622 109.3998 104.4876 95.7727 104.8476 113.4635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 13 17 9 15 13 17 13 17 12 10 7 7 2 4 12 10 7 7 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.8427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.942 177.0262 178.3082 168.289 168.0087 181.7535 180.844 176.1208 180.8049 176.2725 186.7169 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 3 4 5 6 2 2 3 3 4 4 6 6 2 3 5 6 2 2 3 3 4 4 5 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 13 13 17 17 10 10 10 10 8 14 8 14 8 14 8 14 16 16 16 16 11 12 11 12 11 12 11 12 5 14 6 12 -99.1232 157.8403 88.2648 4.9684 -67.7685 -179.8638 118.6587 6.5634 -136.7442 111.1605 10.21 -101.8853 3.4762 -101.6815 150.6737 59.9711 132.6008 16.7907 -122.4639 121.7261 75.271 -40.539 -12.4204 -128.2305 -5.5159 101.6514 9.1313 116.3686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00025 0.00059 0.00107 0.00195 0.00247 0.00290 0.00345 0.00471 0.00643 0.00695 0.00726 0.00840 0.00930 0.01294 0.01523 0.01558 0.01729 0.01819 0.01833 0.01946 0.02071 0.02259 0.02311 0.02608 0.02642 0.02799 0.02911 0.05407 0.07237 0.07801 0.09189 0.12784 0.13367 0.37826 0.38289 0.41612 0.42427 0.45568 0.46593 0.52394 0.52822 0.52859 0.52991 0.53022 Angle between quadratic step and forces= 74.46 degrees. 1 2 3 0.00263266 0.00000435 0.00000000 0.00000350 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.19652 1.82275 3.17705 3.09565 3.10743 1.88456 1.88710 1.90369 1.90158 1.85043 1.84966 3.49908 1.82204 3.49966 1.82305 1.82248 1.82182 1.86565 1.41308 2.52605 1.40265 1.83500 1.88689 1.85377 1.50031 2.56567 1.63869 1.78603 1.82424 1.68136 1.83717 1.90939 1.82365 1.67155 1.82994 1.98031 3.13885 3.14058 3.08969 3.11207 2.93720 2.93230 3.17220 3.15632 3.07389 3.15564 3.07654 3.25882 -1.73003 2.75483 1.54051 0.08672 -1.18278 -3.13922 2.07098 0.11455 -2.38664 1.94012 0.17820 -1.77823 0.06067 -1.77468 2.62975 1.04669 2.31432 0.29305 -2.13740 2.12452 1.31373 -0.70754 -0.21678 -2.23804 -0.09627 1.77415 0.15937 2.03102 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 -0.00001 -0.00081 0.00008 0.00052 -0.00017 0.00004 -0.00010 -0.00012 0.00005 0.00003 -0.00039 -0.00002 -0.00006 -0.00005 -0.00001 -0.00002 -0.00155 0.00050 0.00295 -0.00058 0.00355 -0.00108 -0.00055 0.00071 -0.00286 -0.00093 -0.00014 -0.00003 0.00076 0.00011 -0.00055 0.00000 0.00043 0.00022 0.00305 0.00040 -0.00037 0.00027 0.00049 -0.00039 0.00003 -0.00022 0.00091 0.00013 -0.00050 0.00029 0.00081 -0.00109 -0.00510 -0.00490 -0.00163 0.00167 0.00192 -0.00231 -0.00207 0.00166 0.00191 -0.00116 -0.00092 0.00209 0.00396 0.00487 0.00542 0.00406 0.00050 0.00237 -0.00119 0.00092 -0.00265 0.00081 -0.00275 0.00121 0.00152 -0.00056 0.00047 0.00084 -0.00001 -0.00081 0.00008 0.00052 -0.00017 0.00004 -0.00010 -0.00012 0.00005 0.00003 -0.00039 -0.00002 -0.00005 -0.00005 -0.00001 -0.00002 -0.00155 0.00050 0.00295 -0.00057 0.00355 -0.00108 -0.00055 0.00071 -0.00286 -0.00093 -0.00014 -0.00003 0.00076 0.00011 -0.00055 0.00000 0.00043 0.00022 0.00305 0.00040 -0.00037 0.00027 0.00049 -0.00039 0.00003 -0.00022 0.00091 0.00013 -0.00050 0.00029 0.00081 -0.00109 -0.00511 -0.00490 -0.00163 0.00167 0.00192 -0.00231 -0.00207 0.00166 0.00191 -0.00117 -0.00092 0.00209 0.00396 0.00487 0.00542 0.00406 0.00050 0.00237 -0.00119 0.00092 -0.00265 0.00081 -0.00275 0.00121 0.00152 -0.00056 0.00047 3.19737 1.82274 3.17623 3.09572 3.10795 1.88439 1.88714 1.90359 1.90146 1.85048 1.84970 3.49869 1.82203 3.49960 1.82300 1.82247 1.82181 1.86410 1.41358 2.52899 1.40208 1.83855 1.88581 1.85322 1.50103 2.56281 1.63775 1.78589 1.82420 1.68212 1.83728 1.90884 1.82365 1.67197 1.83015 1.98336 3.13925 3.14021 3.08996 3.11255 2.93680 2.93234 3.17197 3.15723 3.07402 3.15514 3.07682 3.25964 -1.73112 2.74973 1.53561 0.08508 -1.18111 -3.13730 2.06867 0.11248 -2.38497 1.94202 0.17703 -1.77915 0.06276 -1.77072 2.63462 1.05211 2.31838 0.29356 -2.13503 2.12333 1.31464 -0.71019 -0.21596 -2.24079 -0.09506 1.77567 0.15882 2.03149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.008553 0.002632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.772679e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 275.7496224634 17 17 17 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) -0.0134914004 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.691528 0.000000 0.964557 2.177134 0.000000 1.681220 2.189625 2.145651 0.000000 1.638145 3.173255 2.143888 2.263209 0.000000 1.644381 2.152727 2.126050 3.188686 2.398537 0.000000 3.872445 4.785513 4.482740 4.907658 3.025744 3.008457 0.000000 3.344558 4.490382 3.943543 4.223502 2.203410 2.899811 0.979203 0.000000 2.688501 0.997265 3.117629 2.930264 4.128653 2.907674 5.488079 5.293081 0.000000 3.077095 1.551250 3.517634 3.682420 4.458573 2.747294 5.290694 5.267593 0.964184 0.000000 3.355684 4.091886 3.947481 4.591614 2.929102 2.194801 0.978800 1.525218 4.751264 4.464300 0.000000 3.044766 2.748069 3.566764 4.349638 3.793453 1.562299 3.351129 3.651054 3.033988 2.406965 2.404802 0.000000 2.643436 4.122256 3.106710 3.027698 1.007392 3.186141 2.816246 1.851631 5.047191 5.347699 3.050614 4.455640 0.000000 3.081860 4.709222 3.271864 3.565654 1.567300 3.651546 3.281619 2.354769 5.680379 5.985490 3.542618 5.022867 0.964417 0.000000 2.679784 2.936078 3.079496 0.998611 3.036972 4.154401 5.663970 4.939367 3.474427 4.319786 5.434036 5.224082 3.619126 4.156042 0.000000 3.067165 2.757922 3.490679 1.551884 3.748337 4.394304 6.150324 5.527112 3.024535 3.932935 5.822401 5.245590 4.409019 5.010437 0.964067 0.000000 2.650330 2.901977 3.071115 4.157953 3.195308 1.006275 2.812835 3.034634 3.453575 3.016946 1.851939 0.964715 3.822318 4.268533 5.102135 5.291203 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6024,-.0983,.7486;1.6259,1.0624,.0659;.8003,-.1263,1.6922;1.7258,-1.1247,.0338;-.4989,-1.267,.4244;-.4726,1.1286,.5411;-2.9848,.0378,-.704;-2.4526,-.744,-.45;2.223,1.7355,-.3642;1.6771,2.5261,-.4455;-2.431,.7798,-.3863;-.7197,2.4624,-.234;-1.1843,-1.9523,.1498;-1.4872,-2.3524,.9734;2.3861,-1.7349,-.4008;3.0504,-1.1446,-.7745;-1.1447,1.8622,.3904; 1.8807008 1.1878801 0.7965303 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= 198 RedAO= T EigKep= 5.61D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400164627722 -458.400164628 1 4.568368174235e+02 -1.646470876833e+03 4.554912339328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.02D+01 1.47D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.17D+00 1.30D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.60D-02 1.77D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.65D-05 8.62D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.77D-08 4.05D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.32D-10 1.14D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.18D-13 4.19D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.19D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.673 0.588 73.925 -0.849 -1.351 65.374 64.836 0.803 67.940 -1.249 -2.127 60.091 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1782S Tue Jul 18 14:07:32 2023 -19.10770 -19.10693 -19.10372 -19.10212 -19.09893 -19.06140 -1.00146 -0.99268 -0.99105 -0.98672 -0.98087 -0.91499 -0.51827 -0.51729 -0.51311 -0.50759 -0.50036 -0.42090 -0.40030 -0.39683 -0.38454 -0.37775 -0.36912 -0.31195 -0.30909 -0.30819 -0.30484 -0.30291 -0.27096 -0.27072 0.01384 0.05234 0.05771 0.08500 0.09352 0.10892 0.11499 0.13070 0.13432 0.14807 0.15158 0.16616 0.17123 0.17730 0.18049 0.18663 0.19964 0.20648 0.22139 0.23086 0.24135 0.25440 0.25684 0.26208 0.26428 0.27152 0.28146 0.29650 0.31328 0.31611 0.31882 0.32945 0.37617 0.40012 0.46538 0.51329 0.52315 0.53265 0.55401 0.55881 0.58192 0.59203 0.61354 0.62739 0.63787 0.64615 0.93558 0.95092 0.96351 0.97073 0.98466 0.98811 1.00064 1.01244 1.01974 1.03225 1.03601 1.05719 1.06963 1.07177 1.10059 1.12271 1.19559 1.21331 1.23791 1.25668 1.26828 1.28496 1.31139 1.32659 1.33256 1.35146 1.37142 1.37223 1.39190 1.42931 1.45675 1.47868 1.50490 1.50904 1.51842 1.53146 1.55661 1.59601 1.61839 1.62438 1.66329 1.68133 1.73222 1.75265 1.76551 1.80380 1.86394 2.05262 2.05549 2.06646 2.08214 2.09696 2.28011 2.33568 2.44442 2.45773 2.48189 2.53655 2.54700 2.56388 2.59540 2.61686 2.69068 2.76072 2.76497 2.76978 2.80706 2.88535 2.93450 3.07207 3.08682 3.09318 3.10876 3.12416 3.13428 3.14068 3.15421 3.15750 3.16361 3.19917 3.20794 3.21607 3.31870 3.32537 3.33763 3.34674 3.38097 3.67864 3.70333 3.70980 3.72980 3.74497 3.89167 3.91063 3.91951 3.93446 3.95389 3.97674 4.95168 4.95547 4.95864 5.01302 5.03767 5.21432 5.22670 5.33820 5.34634 5.35040 5.39133 5.41794 5.60794 5.62914 5.67831 5.68836 5.72024 5.72766 49.87985 49.88655 49.90773 49.91541 49.92913 50.02216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.125691 0.408178 0.280739 0.430866 0.437642 0.419539 -0.788821 0.388975 -0.755715 0.306132 0.382631 0.308481 -0.773649 0.305159 -0.767388 0.309481 -0.766559 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.844952 -0.017214 -0.041405 -0.030848 -0.027041 -0.038540 -1.00000 5.73055704e-01 1.33746187e+00 1.25611622e+00 7.16732900e+01 5.88208088e-01 7.39245964e+01 -8.49362290e-01 -1.35067819e+00 6.53744145e+01 -13.0857 -0.0005 -0.0003 0.0007 4.1720 10.7423 25.6086 33.5644 59.3894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8655 30.8591 59.3622 65.2345 88.4007 99.0610 111.1548 161.9110 179.7166 190.5587 211.8264 217.1133 251.2041 266.1184 283.8555 293.5326 404.6945 440.6732 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0.080498 22 0.106766e+01 0.028431 0.065466 23 0.106141e+01 0.025883 0.059597 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.650610e+06 5.813321 13.385666 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4566 3.3995 3.1927 4.8859 -80.8778 -52.0663 -42.9884 6.4300 -4.6531 -9.5006 -22.2337 6.5778 15.6558 6.4300 -4.6531 -9.5006 46.9097 44.8066 13.3350 -25.8723 -11.6361 20.5364 6.8365 -6.3437 2.7069 11.0084 -1332.3337 -599.7949 -108.4626 -6.4386 -81.6299 75.5090 -71.9167 -7.0782 -12.0349 -347.6658 -205.5369 -119.8678 -6.6175 1.3285 8.3584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4001646 1.127E-9 1.869E-5 0.1307336 0.1459433 -458.2542213 -458.2532771 -458.3122935 2.2255174,-13.3946122,11.1690948,1.7298589,-6.7394769,9.9028281 C01 [X(H11O6)] 1.6894795 0.8943895 0.2018702 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0.0792691 0.1537487 0.4145721 0.3956525 0.0621773 0.0420547 0.0508824 0.3074435 -0.0837717 0.0051422 -0.0232471 0.3451123 -0.8780995 -0.2308248 -0.2902872 -0.1535261 -1.3430044 -0.0599889 -0.2704068 -0.0294723 -1.0047742 0.3279533 0.0098637 0.1081439 -0.0334767 0.3879053 0.0067723 0.0700562 -0.0396053 0.3301264 -1.2112934 0.2592957 -0.0487875 0.2297036 -0.9621874 0.2182377 -0.0370716 0.2212056 -0.8124604 0.3889957 -0.0195932 -0.0735691 0.0227416 0.3337411 -0.0679825 -0.0365861 -0.1113561 0.3262265 -1.0112349 -0.1019113 -0.2608699 -0.108306 -1.0022016 0.263157 -0.2537018 0.269983 -1.195174 67.2065043|-0.4243694|72.0127734|3.5461333|1.5721965|71.7530231 -0.000022821 0.000020897 -0.000038578 0.000002089 0.000026478 0.000041242 0.000010249 -0.000004661 0.000020302 -0.000027402 -0.000000400 0.000007464 -0.000015739 -0.000029541 -0.000009281 0.000006474 -0.000019906 0.000011113 0.000006027 -0.000034240 0.000001184 0.000008807 0.000002213 -0.000021707 -0.000006679 -0.000027823 -0.000017015 -0.000011808 -0.000002830 -0.000007363 0.000026278 0.000021460 -0.000008996 0.000018506 -0.000006740 -0.000008328 0.000038483 0.000036919 0.000007451 0.000000966 -0.000002072 0.000001692 -0.000004594 -0.000003812 0.000018436 -0.000014168 -0.000011253 0.000004288 -0.000014669 0.000035311 -0.000001903 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.4361,.5474,-.6342;.3961,1.7991,.5029;1.1479,.7526,-1.2519;-.9017,1.3861,-1.2116;-.3257,-.8021,-1.165;1.1404,-.2161,.6406;-.0988,-2.9381,.966;-.4261,-2.5976,.1082;.3449,2.5277,1.1819;.8182,2.1794,1.9464;.4973,-2.2204,1.2621;1.322,-.1614,2.1913;-.8342,-1.6338,-1.4192;-.3554,-2.0047,-2.1696;-1.7037,1.877,-1.5478;-1.7675,2.6528,-.9791;1.5447,-.7017,1.4237; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.4361,.5474,-.6342;.3961,1.7991,.5029;1.1479,.7526,-1.2519;-.9017,1.3861,-1.2116;-.3257,-.8021,-1.165;1.1404,-.2161,.6406;-.0988,-2.9381,.966;-.4261,-2.5976,.1082;.3449,2.5277,1.1819;.8182,2.1794,1.9464;.4973,-2.2204,1.2621;1.322,-.1614,2.1913;-.8342,-1.6338,-1.4192;-.3554,-2.0047,-2.1696;-1.7037,1.877,-1.5478;-1.7675,2.6528,-.9791;1.5447,-.7017,1.4237; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF46 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 275.7496224634 17 17 17 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) -0.0134914004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.691528 0.000000 0.964557 2.177134 0.000000 1.681220 2.189625 2.145651 0.000000 1.638145 3.173255 2.143888 2.263209 0.000000 1.644381 2.152727 2.126050 3.188686 2.398537 0.000000 3.872445 4.785513 4.482740 4.907658 3.025744 3.008457 0.000000 3.344558 4.490382 3.943543 4.223502 2.203410 2.899811 0.979203 0.000000 2.688501 0.997265 3.117629 2.930264 4.128653 2.907674 5.488079 5.293081 0.000000 3.077095 1.551250 3.517634 3.682420 4.458573 2.747294 5.290694 5.267593 0.964184 0.000000 3.355684 4.091886 3.947481 4.591614 2.929102 2.194801 0.978800 1.525218 4.751264 4.464300 0.000000 3.044766 2.748069 3.566764 4.349638 3.793453 1.562299 3.351129 3.651054 3.033988 2.406965 2.404802 0.000000 2.643436 4.122256 3.106710 3.027698 1.007392 3.186141 2.816246 1.851631 5.047191 5.347699 3.050614 4.455640 0.000000 3.081860 4.709222 3.271864 3.565654 1.567300 3.651546 3.281619 2.354769 5.680379 5.985490 3.542618 5.022867 0.964417 0.000000 2.679784 2.936078 3.079496 0.998611 3.036972 4.154401 5.663970 4.939367 3.474427 4.319786 5.434036 5.224082 3.619126 4.156042 0.000000 3.067165 2.757922 3.490679 1.551884 3.748337 4.394304 6.150324 5.527112 3.024535 3.932935 5.822401 5.245590 4.409019 5.010437 0.964067 0.000000 2.650330 2.901977 3.071115 4.157953 3.195308 1.006275 2.812835 3.034634 3.453575 3.016946 1.851939 0.964715 3.822318 4.268533 5.102135 5.291203 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6024,-.0983,.7486;1.6259,1.0624,.0659;.8003,-.1263,1.6922;1.7258,-1.1247,.0338;-.4989,-1.267,.4244;-.4726,1.1286,.5411;-2.9848,.0378,-.704;-2.4526,-.744,-.45;2.223,1.7355,-.3642;1.6771,2.5261,-.4455;-2.431,.7798,-.3863;-.7197,2.4624,-.234;-1.1843,-1.9523,.1498;-1.4872,-2.3524,.9734;2.3861,-1.7349,-.4008;3.0504,-1.1446,-.7745;-1.1447,1.8622,.3904; 1.8807008 1.1878801 0.7965303 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= 198 RedAO= T EigKep= 5.61D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400164627717 -458.400164628 1 4.568368228967e+02 -1.646470878871e+03 4.554912304979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT83.200S Tue Jul 18 14:07:44 2023 -19.10770 -19.10693 -19.10372 -19.10212 -19.09893 -19.06140 -1.00146 -0.99268 -0.99105 -0.98672 -0.98087 -0.91499 -0.51827 -0.51729 -0.51311 -0.50759 -0.50036 -0.42090 -0.40030 -0.39683 -0.38454 -0.37775 -0.36912 -0.31195 -0.30909 -0.30819 -0.30484 -0.30291 -0.27096 -0.27072 0.01384 0.05234 0.05771 0.08500 0.09352 0.10892 0.11499 0.13070 0.13432 0.14807 0.15158 0.16616 0.17123 0.17730 0.18049 0.18663 0.19964 0.20648 0.22139 0.23086 0.24135 0.25440 0.25684 0.26208 0.26428 0.27152 0.28146 0.29650 0.31328 0.31611 0.31882 0.32945 0.37617 0.40012 0.46538 0.51329 0.52315 0.53265 0.55401 0.55881 0.58192 0.59203 0.61354 0.62739 0.63787 0.64615 0.93558 0.95092 0.96351 0.97073 0.98466 0.98811 1.00064 1.01244 1.01974 1.03225 1.03601 1.05719 1.06963 1.07177 1.10059 1.12271 1.19559 1.21331 1.23791 1.25668 1.26828 1.28496 1.31139 1.32659 1.33256 1.35146 1.37142 1.37223 1.39190 1.42931 1.45675 1.47868 1.50490 1.50904 1.51842 1.53146 1.55661 1.59601 1.61839 1.62438 1.66329 1.68133 1.73222 1.75265 1.76551 1.80380 1.86394 2.05262 2.05549 2.06646 2.08214 2.09696 2.28011 2.33568 2.44442 2.45773 2.48189 2.53655 2.54700 2.56388 2.59540 2.61686 2.69068 2.76072 2.76497 2.76978 2.80706 2.88535 2.93450 3.07207 3.08682 3.09318 3.10876 3.12416 3.13428 3.14068 3.15421 3.15750 3.16361 3.19917 3.20794 3.21607 3.31870 3.32537 3.33763 3.34674 3.38097 3.67864 3.70333 3.70980 3.72980 3.74497 3.89167 3.91063 3.91951 3.93446 3.95389 3.97674 4.95168 4.95547 4.95864 5.01302 5.03767 5.21432 5.22670 5.33820 5.34634 5.35040 5.39133 5.41794 5.60794 5.62914 5.67831 5.68836 5.72023 5.72766 49.87985 49.88655 49.90773 49.91541 49.92913 50.02216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.125691 0.408179 0.280739 0.430866 0.437642 0.419539 -0.788821 0.388975 -0.755716 0.306132 0.382631 0.308481 -0.773649 0.305159 -0.767388 0.309481 -0.766559 -1.00000 1.4566 3.3995 3.1927 4.8859 -80.8778 -52.0663 -42.9884 6.4300 -4.6531 -9.5006 -22.2337 6.5778 15.6558 6.4300 -4.6531 -9.5006 46.9097 44.8066 13.3350 -25.8723 -11.6361 20.5364 6.8365 -6.3437 2.7069 11.0084 -1332.3336 -599.7949 -108.4625 -6.4386 -81.6299 75.5090 -71.9167 -7.0782 -12.0349 -347.6658 -205.5369 -119.8678 -6.6175 1.3285 8.3584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF46water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4001646 RMSD=1.704e-09 Dipole=1.6894797,0.8943897,0.2018702 Quadrupole=2.2255182,-13.3946139,11.1690957,1.729859,-6.7394774,9.9028291 PG=C01 [X(H11O6)] 0 0.4361261592 0.5474493064 -0.6341606093 0 0.3961063896 1.7991466824 0.5029055982 0 1.1479066824 0.7526108428 -1.2519369695 0 -0.9017098407 1.3860630457 -1.2115887084 0 -0.325696102 -0.80212224 -1.1650122749 0 1.1404033823 -0.2161213006 0.6405722662 0 -0.0987915745 -2.9381279967 0.9659781074 0 -0.4260649023 -2.5976435115 0.1081895731 0 0.3449077186 2.5277207047 1.1819463775 0 0.8181844332 2.1794314709 1.9463773836 0 0.4972531364 -2.2204238055 1.2620872345 0 1.3219816675 -0.1614381494 2.1913200305 0 -0.8342464118 -1.6337563537 -1.4191766881 0 -0.3553950898 -2.0047489067 -2.1696205474 0 -1.7036577118 1.8770337794 -1.5478204353 0 -1.7674927644 2.6528266753 -0.9790540211 0 1.5446714925 -0.7017194034 1.4237397212 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.4361,.5474,-.6342;.3961,1.7991,.5029;1.1479,.7526,-1.2519;-.9017,1.3861,-1.2116;-.3257,-.8021,-1.165;1.1404,-.2161,.6406;-.0988,-2.9381,.966;-.4261,-2.5976,.1082;.3449,2.5277,1.1819;.8182,2.1794,1.9464;.4973,-2.2204,1.2621;1.322,-.1614,2.1913;-.8342,-1.6338,-1.4192;-.3554,-2.0047,-2.1696;-1.7037,1.877,-1.5478;-1.7675,2.6528,-.9791;1.5447,-.7017,1.4237; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF46 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 275.7496224634 17 17 17 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) -0.0134914004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.691528 0.000000 0.964557 2.177134 0.000000 1.681220 2.189625 2.145651 0.000000 1.638145 3.173255 2.143888 2.263209 0.000000 1.644381 2.152727 2.126050 3.188686 2.398537 0.000000 3.872445 4.785513 4.482740 4.907658 3.025744 3.008457 0.000000 3.344558 4.490382 3.943543 4.223502 2.203410 2.899811 0.979203 0.000000 2.688501 0.997265 3.117629 2.930264 4.128653 2.907674 5.488079 5.293081 0.000000 3.077095 1.551250 3.517634 3.682420 4.458573 2.747294 5.290694 5.267593 0.964184 0.000000 3.355684 4.091886 3.947481 4.591614 2.929102 2.194801 0.978800 1.525218 4.751264 4.464300 0.000000 3.044766 2.748069 3.566764 4.349638 3.793453 1.562299 3.351129 3.651054 3.033988 2.406965 2.404802 0.000000 2.643436 4.122256 3.106710 3.027698 1.007392 3.186141 2.816246 1.851631 5.047191 5.347699 3.050614 4.455640 0.000000 3.081860 4.709222 3.271864 3.565654 1.567300 3.651546 3.281619 2.354769 5.680379 5.985490 3.542618 5.022867 0.964417 0.000000 2.679784 2.936078 3.079496 0.998611 3.036972 4.154401 5.663970 4.939367 3.474427 4.319786 5.434036 5.224082 3.619126 4.156042 0.000000 3.067165 2.757922 3.490679 1.551884 3.748337 4.394304 6.150324 5.527112 3.024535 3.932935 5.822401 5.245590 4.409019 5.010437 0.964067 0.000000 2.650330 2.901977 3.071115 4.157953 3.195308 1.006275 2.812835 3.034634 3.453575 3.016946 1.851939 0.964715 3.822318 4.268533 5.102135 5.291203 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6024,-.0983,.7486;1.6259,1.0624,.0659;.8003,-.1263,1.6922;1.7258,-1.1247,.0338;-.4989,-1.267,.4244;-.4726,1.1286,.5411;-2.9848,.0378,-.704;-2.4526,-.744,-.45;2.223,1.7355,-.3642;1.6771,2.5261,-.4455;-2.431,.7798,-.3863;-.7197,2.4624,-.234;-1.1843,-1.9523,.1498;-1.4872,-2.3524,.9734;2.3861,-1.7349,-.4008;3.0504,-1.1446,-.7745;-1.1447,1.8622,.3904; 1.8807008 1.1878801 0.7965303 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= 198 RedAO= T EigKep= 5.61D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400164627717 -458.400164628 1 4.568368228967e+02 -1.646470878871e+03 4.554912304979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT301.900S Tue Jul 18 14:08:28 2023 -19.10770 -19.10693 -19.10372 -19.10212 -19.09893 -19.06140 -1.00146 -0.99268 -0.99105 -0.98672 -0.98087 -0.91499 -0.51827 -0.51729 -0.51311 -0.50759 -0.50036 -0.42090 -0.40030 -0.39683 -0.38454 -0.37775 -0.36912 -0.31195 -0.30909 -0.30819 -0.30484 -0.30291 -0.27096 -0.27072 0.01384 0.05234 0.05771 0.08500 0.09352 0.10892 0.11499 0.13070 0.13432 0.14807 0.15158 0.16616 0.17123 0.17730 0.18049 0.18663 0.19964 0.20648 0.22139 0.23086 0.24135 0.25440 0.25684 0.26208 0.26428 0.27152 0.28146 0.29650 0.31328 0.31611 0.31882 0.32945 0.37617 0.40012 0.46538 0.51329 0.52315 0.53265 0.55401 0.55881 0.58192 0.59203 0.61354 0.62739 0.63787 0.64615 0.93558 0.95092 0.96351 0.97073 0.98466 0.98811 1.00064 1.01244 1.01974 1.03225 1.03601 1.05719 1.06963 1.07177 1.10059 1.12271 1.19559 1.21331 1.23791 1.25668 1.26828 1.28496 1.31139 1.32659 1.33256 1.35146 1.37142 1.37223 1.39190 1.42931 1.45675 1.47868 1.50490 1.50904 1.51842 1.53146 1.55661 1.59601 1.61839 1.62438 1.66329 1.68133 1.73222 1.75265 1.76551 1.80380 1.86394 2.05262 2.05549 2.06646 2.08214 2.09696 2.28011 2.33568 2.44442 2.45773 2.48189 2.53655 2.54700 2.56388 2.59540 2.61686 2.69068 2.76072 2.76497 2.76978 2.80706 2.88535 2.93450 3.07207 3.08682 3.09318 3.10876 3.12416 3.13428 3.14068 3.15421 3.15750 3.16361 3.19917 3.20794 3.21607 3.31870 3.32537 3.33763 3.34674 3.38097 3.67864 3.70333 3.70980 3.72980 3.74497 3.89167 3.91063 3.91951 3.93446 3.95389 3.97674 4.95168 4.95547 4.95864 5.01302 5.03767 5.21432 5.22670 5.33820 5.34634 5.35040 5.39133 5.41794 5.60794 5.62914 5.67831 5.68836 5.72023 5.72766 49.87985 49.88655 49.90773 49.91541 49.92913 50.02216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.125691 0.408179 0.280739 0.430866 0.437642 0.419539 -0.788821 0.388975 -0.755716 0.306132 0.382631 0.308481 -0.773649 0.305159 -0.767388 0.309481 -0.766559 -1.00000 1.4566 3.3995 3.1927 4.8859 -80.8778 -52.0663 -42.9884 6.4300 -4.6531 -9.5006 -22.2337 6.5778 15.6558 6.4300 -4.6531 -9.5006 46.9097 44.8066 13.3350 -25.8723 -11.6361 20.5364 6.8365 -6.3437 2.7069 11.0084 -1332.3336 -599.7949 -108.4625 -6.4386 -81.6299 75.5090 -71.9167 -7.0782 -12.0349 -347.6658 -205.5369 -119.8678 -6.6175 1.3285 8.3584 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF46 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4001646 RMSD=1.704e-09 Dipole=1.6894797,0.8943897,0.2018702 Quadrupole=2.2255182,-13.3946139,11.1690957,1.729859,-6.7394774,9.9028291 PG=C01 [X(H11O6)] 0 0.4361261592 0.5474493064 -0.6341606093 0 0.3961063896 1.7991466824 0.5029055982 0 1.1479066824 0.7526108428 -1.2519369695 0 -0.9017098407 1.3860630457 -1.2115887084 0 -0.325696102 -0.80212224 -1.1650122749 0 1.1404033823 -0.2161213006 0.6405722662 0 -0.0987915745 -2.9381279967 0.9659781074 0 -0.4260649023 -2.5976435115 0.1081895731 0 0.3449077186 2.5277207047 1.1819463775 0 0.8181844332 2.1794314709 1.9463773836 0 0.4972531364 -2.2204238055 1.2620872345 0 1.3219816675 -0.1614381494 2.1913200305 0 -0.8342464118 -1.6337563537 -1.4191766881 0 -0.3553950898 -2.0047489067 -2.1696205474 0 -1.7036577118 1.8770337794 -1.5478204353 0 -1.7674927644 2.6528266753 -0.9790540211 0 1.5446714925 -0.7017194034 1.4237397212 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.4361,.5474,-.6342;.3961,1.7991,.5029;1.1479,.7526,-1.2519;-.9017,1.3861,-1.2116;-.3257,-.8021,-1.165;1.1404,-.2161,.6406;-.0988,-2.9381,.966;-.4261,-2.5976,.1082;.3449,2.5277,1.1819;.8182,2.1794,1.9464;.4973,-2.2204,1.2621;1.322,-.1614,2.1913;-.8342,-1.6338,-1.4192;-.3554,-2.0047,-2.1696;-1.7037,1.877,-1.5478;-1.7675,2.6528,-.9791;1.5447,-.7017,1.4237; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF46 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 275.7496224634 17 17 17 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) -0.0134914004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.691528 0.000000 0.964557 2.177134 0.000000 1.681220 2.189625 2.145651 0.000000 1.638145 3.173255 2.143888 2.263209 0.000000 1.644381 2.152727 2.126050 3.188686 2.398537 0.000000 3.872445 4.785513 4.482740 4.907658 3.025744 3.008457 0.000000 3.344558 4.490382 3.943543 4.223502 2.203410 2.899811 0.979203 0.000000 2.688501 0.997265 3.117629 2.930264 4.128653 2.907674 5.488079 5.293081 0.000000 3.077095 1.551250 3.517634 3.682420 4.458573 2.747294 5.290694 5.267593 0.964184 0.000000 3.355684 4.091886 3.947481 4.591614 2.929102 2.194801 0.978800 1.525218 4.751264 4.464300 0.000000 3.044766 2.748069 3.566764 4.349638 3.793453 1.562299 3.351129 3.651054 3.033988 2.406965 2.404802 0.000000 2.643436 4.122256 3.106710 3.027698 1.007392 3.186141 2.816246 1.851631 5.047191 5.347699 3.050614 4.455640 0.000000 3.081860 4.709222 3.271864 3.565654 1.567300 3.651546 3.281619 2.354769 5.680379 5.985490 3.542618 5.022867 0.964417 0.000000 2.679784 2.936078 3.079496 0.998611 3.036972 4.154401 5.663970 4.939367 3.474427 4.319786 5.434036 5.224082 3.619126 4.156042 0.000000 3.067165 2.757922 3.490679 1.551884 3.748337 4.394304 6.150324 5.527112 3.024535 3.932935 5.822401 5.245590 4.409019 5.010437 0.964067 0.000000 2.650330 2.901977 3.071115 4.157953 3.195308 1.006275 2.812835 3.034634 3.453575 3.016946 1.851939 0.964715 3.822318 4.268533 5.102135 5.291203 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6024,-.0983,.7486;1.6259,1.0624,.0659;.8003,-.1263,1.6922;1.7258,-1.1247,.0338;-.4989,-1.267,.4244;-.4726,1.1286,.5411;-2.9848,.0378,-.704;-2.4526,-.744,-.45;2.223,1.7355,-.3642;1.6771,2.5261,-.4455;-2.431,.7798,-.3863;-.7197,2.4624,-.234;-1.1843,-1.9523,.1498;-1.4872,-2.3524,.9734;2.3861,-1.7349,-.4008;3.0504,-1.1446,-.7745;-1.1447,1.8622,.3904; 1.8807008 1.1878801 0.7965303 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= 333 RedAO= T EigKep= 3.56D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.404146661490 -458.415983211999 -0.011836550510 -458.416044116032 -0.000060904033 -458.416058709459 -0.000014593427 -458.416067180182 -0.000008470723 -458.416067203354 -0.000000023172 -458.416067255842 -0.000000052489 -458.416067255900 -0.000000000057 -458.416067256047 -0.000000000147 -458.416067256 9 4.567857574641e+02 -1.646620653279e+03 4.556761677095e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT616.100S Tue Jul 18 14:09:46 2023 -19.10749 -19.10675 -19.10366 -19.10213 -19.09901 -19.06130 -1.00036 -0.99153 -0.98988 -0.98554 -0.97974 -0.91408 -0.51708 -0.51607 -0.51182 -0.50643 -0.49918 -0.42067 -0.40046 -0.39709 -0.38492 -0.37796 -0.36925 -0.31229 -0.30935 -0.30867 -0.30530 -0.30332 -0.27062 -0.27040 0.01250 0.05079 0.05611 0.08305 0.09221 0.10747 0.11410 0.12988 0.13333 0.14708 0.15026 0.16548 0.16985 0.17615 0.17935 0.18504 0.19761 0.20399 0.21898 0.22905 0.23684 0.24972 0.25267 0.25912 0.26039 0.26685 0.27660 0.28884 0.30206 0.31131 0.31513 0.31844 0.36263 0.38734 0.44437 0.46446 0.50097 0.50240 0.51528 0.52181 0.53365 0.54468 0.55178 0.56590 0.58451 0.61678 0.62411 0.64950 0.67304 0.67663 0.69262 0.70171 0.72427 0.74080 0.75375 0.76713 0.77105 0.78097 0.78821 0.79235 0.80326 0.83220 0.84121 0.85230 0.86456 0.87526 0.89729 0.91149 0.91581 0.92970 0.93622 0.94377 0.95654 0.97610 0.99727 0.99882 1.01460 1.01928 1.02948 1.04863 1.05082 1.05942 1.07529 1.07814 1.08873 1.09784 1.12205 1.12650 1.13678 1.14821 1.15479 1.18958 1.19181 1.21085 1.21727 1.23573 1.25704 1.28854 1.29718 1.30070 1.31986 1.33141 1.34359 1.39520 1.42295 1.45271 1.46347 1.47826 1.48550 1.52253 1.52776 1.56323 1.57841 1.59348 1.60078 1.60893 1.61426 1.64407 1.68377 1.69460 1.71014 1.81529 1.84725 1.89234 1.96234 1.99054 2.03228 2.16220 2.20151 2.24693 2.32925 2.38136 2.58161 2.69020 2.71917 2.72187 2.73841 2.74587 2.76279 2.78391 2.79604 2.84380 2.85270 3.02967 3.05520 3.10199 3.12153 3.14226 3.15960 3.19633 3.20944 3.22642 3.24556 3.25037 3.27977 3.29103 3.29499 3.33768 3.37081 3.38342 3.39410 3.41201 3.43015 3.44338 3.46522 3.47322 3.48707 3.51285 3.53491 3.58005 3.59554 3.61122 3.64982 3.77483 3.79945 3.87335 3.93272 3.95786 3.98864 3.99200 4.00568 4.02830 4.04361 4.11958 4.13053 4.14465 4.16325 4.18013 4.20658 4.23054 4.24313 4.27125 4.35127 4.36610 4.37269 4.45335 4.63798 4.66604 4.67791 4.71651 4.76552 4.77710 4.85345 4.87723 4.89515 4.97205 5.00917 5.01032 5.01142 5.01405 5.02065 5.03427 5.03777 5.04005 5.06959 5.10113 5.14762 5.16276 5.18317 5.19331 5.23682 5.25854 5.25947 5.27783 5.29921 5.31420 5.32729 5.32961 5.34701 5.36185 5.38383 5.38503 5.43226 5.44934 5.45779 5.46329 5.46886 5.49047 5.53293 5.58058 5.59016 5.59474 5.59925 5.60153 5.60528 5.61002 5.63695 5.67618 5.72304 5.73239 5.73750 5.79803 5.84428 5.91064 6.04498 6.07840 6.86018 6.91138 6.95461 6.97953 6.98499 7.00793 7.01184 7.02654 7.06989 7.07322 7.14912 14.33077 14.33794 14.34301 14.35424 14.35894 14.35962 14.36504 14.37457 14.39591 14.39980 14.40975 14.41386 14.42464 14.46438 14.47177 14.48954 14.53980 14.56258 14.63341 14.64213 14.65187 14.65706 14.67961 14.68489 15.03113 15.05159 15.05830 15.07609 15.08287 15.10413 50.01613 50.02564 50.02981 50.03485 50.05493 50.20252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.226353 0.524387 0.248916 0.527927 0.557145 0.561906 -0.860810 0.428845 -0.830895 0.299801 0.427114 0.293508 -0.844859 0.283170 -0.833691 0.301521 -0.857630 -1.00000 1.3320 3.1860 3.0194 4.5872 -79.1722 -51.2886 -42.8005 6.1148 -4.4971 -9.1229 -21.4184 6.4652 14.9533 6.1148 -4.4971 -9.1229 44.5968 42.3404 13.0991 -25.2395 -10.9321 18.8332 6.3357 -6.2580 2.1694 10.3659 -1304.8235 -592.4282 -107.6487 -5.2258 -77.9700 71.0252 -69.2627 -6.4274 -11.5424 -341.3004 -202.7902 -119.0482 -6.4352 0.4975 8.0919 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF46 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4160673 RMSD=4.607e-09 Dipole=1.594008,0.8257765,0.1851241 Quadrupole=2.14712,-12.9253104,10.7781904,1.6426614,-6.3836635,9.5193885 PG=C01 [X(H11O6)] 0 0.4361261592 0.5474493064 -0.6341606093 0 0.3961063896 1.7991466824 0.5029055982 0 1.1479066824 0.7526108428 -1.2519369695 0 -0.9017098407 1.3860630457 -1.2115887084 0 -0.325696102 -0.80212224 -1.1650122749 0 1.1404033823 -0.2161213006 0.6405722662 0 -0.0987915745 -2.9381279967 0.9659781074 0 -0.4260649023 -2.5976435115 0.1081895731 0 0.3449077186 2.5277207047 1.1819463775 0 0.8181844332 2.1794314709 1.9463773836 0 0.4972531364 -2.2204238055 1.2620872345 0 1.3219816675 -0.1614381494 2.1913200305 0 -0.8342464118 -1.6337563537 -1.4191766881 0 -0.3553950898 -2.0047489067 -2.1696205474 0 -1.7036577118 1.8770337794 -1.5478204353 0 -1.7674927644 2.6528266753 -0.9790540211 0 1.5446714925 -0.7017194034 1.4237397212