Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization acidity/ CONF22 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:-.0126,-.1441,-1.011;.1355,2.0049,1.4336;.0762,.0301,-1.9531;-.6675,1.2101,-.4214;.3845,-1.7806,-.9176;1.4068,.0908,-.3203;-2.464,-1.1007,-.556;-1.5597,-.749,-.7602;.886,1.8507,2.0332;1.4696,1.288,1.4938;-2.5165,-1.0558,.4019;2.4156,-.6186,.62;.5803,-2.748,-.8335;-.2431,-3.116,-.5032;-1.0852,2.0221,-.0048;-1.9179,1.6958,.3478;2.2696,.224,.1804; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187247/Gau-5358.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187247/" 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/ CONF22 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 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 15 13 17 8 11 10 17 17 14 16 0.9622 1.6157 1.6867 1.5958 1.68 0.9729 1.8867 1.0037 0.9906 1.0065 0.9915 0.9605 0.9737 1.8701 0.9615 0.9605 0.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 4 5 5 6 8 2 5 2 2 4 6 6 10 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 17 17 4 5 6 8 5 6 8 6 8 8 11 10 14 4 16 16 10 12 12 104.0635 102.0151 108.3683 107.2347 152.6839 94.5446 82.7628 84.8025 81.9034 143.8441 103.8081 102.271 103.5313 92.2782 106.1218 103.7695 93.3257 103.9823 104.0341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 1 1 9 9 1 1 1 1 9 2 4 5 6 8 10 2 4 5 6 8 10 15 15 13 17 7 17 15 15 13 17 7 17 5 9 12 2 14 4 5 9 12 2 14 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.5016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.2422 180.8076 177.5016 179.7159 166.9759 186.4562 183.006 177.2853 176.593 176.6908 179.4269 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 3 4 6 8 3 3 5 5 6 6 8 8 3 3 4 4 5 5 8 8 10 10 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 17 11 11 11 11 14 14 14 14 2 16 2 16 2 16 2 16 10 12 10 12 10 12 10 12 4 16 6 12 -168.099 -65.7787 91.869 21.6076 -117.4331 43.9922 134.7816 -11.6638 -135.1087 118.1012 62.4611 -44.329 -24.7033 -131.4933 119.09 12.2999 130.8915 -124.3567 24.3488 129.1006 -128.2769 -23.5251 -59.0027 45.7492 18.7729 122.5323 -18.5662 -122.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 279.0346672682 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= 4.28D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 27 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00049 0.00073 0.00318 0.00480 0.00789 0.01181 0.01377 0.01609 0.01967 0.02010 0.02211 0.02282 0.02779 0.02981 0.03666 0.03794 0.04279 0.04627 0.05308 0.06187 0.06759 0.07098 0.07560 0.07898 0.08232 0.08366 0.08735 0.09528 0.09678 0.10749 0.15063 0.16507 0.17811 0.42734 0.43757 0.47711 0.50225 0.51707 0.51966 0.54979 0.55135 0.55340 0.55486 0.56772 -5.35590269e-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 1.82246 3.10551 3.18622 3.08839 3.19327 1.84947 3.50547 1.90154 1.88579 1.90311 1.88495 1.82206 1.85043 3.49308 1.82267 1.82192 1.82291 1.87120 1.85140 1.90950 1.88746 2.54437 1.63408 1.41872 1.44213 1.41570 2.47660 1.82512 1.78720 1.82398 1.66381 1.98365 1.83043 1.66916 1.83121 1.97359 2.93469 3.09641 3.11662 3.08985 3.12321 2.91745 3.26681 3.16143 3.12632 3.11621 3.11398 3.09701 -1.97800 -0.13969 2.49119 1.34364 -1.82270 1.09293 2.57575 0.03521 -2.27255 1.99126 1.08945 -0.92992 -0.32688 -2.34625 2.15354 0.13417 2.23858 -2.03546 0.32786 2.33700 -2.21906 -0.20991 -1.05802 0.95112 0.24078 2.11023 -0.24664 -2.12052 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00008 0.00021 0.00007 -0.00008 -0.00000 0.00004 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00000 0.00007 0.00004 0.00010 -0.00010 -0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00005 0.00003 0.00003 0.00011 -0.00000 -0.00001 0.00007 -0.00009 -0.00002 -0.00012 0.00003 -0.00007 0.00008 0.00004 -0.00006 -0.00004 0.00014 -0.00002 -0.00015 -0.00012 -0.00012 0.00008 0.00050 0.00062 0.00052 0.00050 -0.00011 -0.00014 -0.00027 -0.00030 -0.00010 -0.00013 -0.00014 -0.00017 0.00008 0.00007 0.00008 0.00008 0.00001 0.00001 -0.00009 -0.00009 0.00002 0.00010 0.00005 0.00000 0.00000 -0.00038 0.00065 0.00015 -0.00031 0.00002 0.00001 0.00004 -0.00010 -0.00005 0.00002 -0.00001 0.00002 -0.00015 -0.00000 -0.00000 -0.00001 -0.00005 -0.00009 0.00001 -0.00001 0.00017 -0.00008 0.00013 -0.00004 0.00007 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00005 0.00001 -0.00007 -0.00023 0.00020 0.00012 -0.00011 -0.00003 0.00010 -0.00008 0.00007 0.00010 0.00007 -0.00007 -0.00001 0.00006 0.00005 0.00014 0.00010 -0.00013 0.00004 -0.00015 -0.00012 0.00006 -0.00001 -0.00004 -0.00011 0.00005 -0.00001 0.00005 -0.00002 -0.00009 -0.00015 0.00001 -0.00005 -0.00018 -0.00024 -0.00004 -0.00010 -0.00003 -0.00006 -0.00016 -0.00021 0.00000 -0.00046 0.00086 0.00022 -0.00039 0.00001 0.00006 0.00007 -0.00013 -0.00006 0.00004 -0.00001 0.00002 -0.00019 -0.00000 -0.00000 -0.00001 -0.00006 -0.00012 0.00001 -0.00001 0.00023 -0.00004 0.00023 -0.00014 0.00006 -0.00002 0.00005 -0.00002 -0.00002 0.00008 0.00006 0.00003 0.00016 0.00001 -0.00009 -0.00016 0.00011 0.00010 -0.00023 -0.00001 0.00004 -0.00001 0.00010 0.00004 0.00003 0.00008 -0.00003 -0.00008 -0.00007 0.00002 0.00018 0.00037 0.00066 0.00038 0.00038 -0.00005 -0.00015 -0.00031 -0.00041 -0.00005 -0.00015 -0.00009 -0.00019 -0.00001 -0.00008 0.00010 0.00003 -0.00017 -0.00023 -0.00012 -0.00019 -0.00001 0.00004 -0.00011 -0.00020 1.82246 3.10505 3.18707 3.08862 3.19288 1.84949 3.50553 1.90160 1.88566 1.90305 1.88499 1.82204 1.85045 3.49289 1.82267 1.82192 1.82289 1.87113 1.85128 1.90951 1.88744 2.54460 1.63404 1.41895 1.44199 1.41576 2.47658 1.82517 1.78718 1.82396 1.66389 1.98371 1.83045 1.66933 1.83122 1.97350 2.93454 3.09652 3.11672 3.08962 3.12321 2.91748 3.26680 3.16154 3.12636 3.11624 3.11406 3.09698 -1.97808 -0.13976 2.49121 1.34382 -1.82233 1.09359 2.57613 0.03559 -2.27260 1.99111 1.08914 -0.93033 -0.32693 -2.34640 2.15345 0.13398 2.23857 -2.03554 0.32795 2.33703 -2.21922 -0.21015 -1.05815 0.95093 0.24077 2.11028 -0.24675 -2.12073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.000964 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.653135e-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 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 15 13 17 8 11 10 17 17 14 16 0.9644 1.6434 1.6861 1.6343 1.6898 0.9787 1.855 1.0062 0.9979 1.0071 0.9975 0.9642 0.9792 1.8485 0.9645 0.9641 0.9646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 4 5 5 6 8 2 5 2 2 4 6 6 10 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 17 17 4 5 6 8 5 6 8 6 8 8 11 10 14 4 16 16 10 12 12 107.2117 106.0774 109.406 108.1433 145.7817 93.6259 81.2866 82.628 81.1134 141.8988 104.5716 102.399 104.5065 95.3295 113.6548 104.8757 95.636 104.9205 113.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 1 1 1 9 9 1 1 1 1 2 4 5 6 8 10 2 4 5 6 8 15 15 13 17 7 17 15 15 13 17 7 5 9 12 2 14 4 5 9 12 2 14 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.1455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.4113 178.5689 177.0355 178.947 167.1574 187.1741 181.1367 179.1251 178.5457 178.4179 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 3 4 6 8 3 3 5 5 6 6 8 8 3 3 4 4 5 5 8 8 10 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 11 11 11 11 14 14 14 14 2 16 2 16 2 16 2 16 10 12 10 12 10 12 10 12 4 16 6 -113.3309 -8.0037 142.7349 76.9848 -104.4332 62.6202 147.5797 2.0176 -130.2075 114.091 62.4211 -53.2805 -18.7287 -134.4303 123.3888 7.6873 128.2614 -116.6231 18.7849 133.9004 -127.1427 -12.0272 -60.6203 54.4952 13.7959 120.9074 -14.1312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0139092068 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:-.0126,-.1441,-1.011;.1355,2.0049,1.4336;.0762,.0301,-1.9531;-.6675,1.2101,-.4214;.3845,-1.7806,-.9176;1.4068,.0908,-.3203;-2.464,-1.1007,-.556;-1.5597,-.749,-.7602;.886,1.8507,2.0332;1.4697,1.288,1.4938;-2.5165,-1.0558,.4019;2.4156,-.6186,.62;.5803,-2.748,-.8334;-.2431,-3.116,-.5032;-1.0852,2.0221,-.0048;-1.9179,1.6958,.3478;2.2696,.224,.1804; 0.000000 3.258237 0.000000 0.962181 3.920868 0.000000 1.615659 2.171978 2.071629 0.000000 1.686652 4.463230 2.108613 3.208973 0.000000 1.595843 2.890701 2.107189 2.359165 2.214462 0.000000 2.670511 4.512292 3.111753 2.930054 2.950809 4.056836 0.000000 1.680025 3.907764 2.169370 2.179208 2.206601 3.114265 0.991520 0.000000 3.748834 0.972869 4.456586 2.974662 4.705884 2.984567 5.161124 4.532444 0.000000 3.243767 1.515698 3.924986 2.870773 4.050827 2.174508 5.037998 4.290354 0.973747 0.000000 3.016189 4.179174 3.667083 3.038251 3.268430 4.150700 0.960459 1.536285 4.762957 4.751340 0.000000 2.963356 3.569786 3.537628 3.732841 2.799989 1.550849 5.042451 4.210135 3.230216 2.300793 4.956283 0.000000 2.676480 5.284628 3.037412 4.170533 0.990560 3.000826 3.472523 2.929321 5.427628 4.743070 3.738966 3.164710 0.000000 3.023819 5.487975 3.478859 4.347632 1.532610 3.610927 2.999464 2.720692 5.689991 5.130003 3.198748 3.816730 0.960458 0.000000 2.618287 1.886669 3.018749 1.003702 4.177854 3.168537 3.457883 2.911203 2.840503 3.051548 3.418753 4.429393 5.120041 5.230488 0.000000 2.976855 2.343311 3.470587 1.546295 4.357511 3.751777 2.989188 2.707945 3.275112 3.599308 2.816453 4.920342 5.232921 5.165484 0.961387 0.000000 2.600644 3.048984 3.066077 3.156122 2.962734 1.006479 4.970341 4.061429 2.827251 1.870056 4.959229 0.961500 3.565753 4.235169 3.810815 4.441774 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:.5674,-.0072,.8058;-2.3752,.5981,-.4555;.8233,.0046,1.7333;-.6106,1.0944,.7096;1.7521,-.9975,.1273;-.4032,-1.2514,.5677;1.9499,1.8842,-.476;1.4575,1.1871,.0287;-2.7645,-.1721,-.9045;-2.2422,-.9093,-.5412;1.4935,1.9214,-1.3202;-.5716,-2.4811,-.3621;2.4519,-1.5477,-.3073;2.8741,-.9354,-.9149;-1.3375,1.7762,.5909;-.9569,2.4123,-.0214;-1.0222,-2.0137,.3471; 1.8232061 1.2573658 0.8527061 -19.10495 -19.10401 -19.10288 -19.10257 -19.10001 -19.06120 -1.00294 -0.99430 -0.99251 -0.98907 -0.98347 -0.91724 -0.51653 -0.51570 -0.51143 -0.50914 -0.50160 -0.42618 -0.40102 -0.39789 -0.38926 -0.37995 -0.36583 -0.31056 -0.30880 -0.30782 -0.30555 -0.30368 -0.27250 -0.27079 0.01371 0.05559 0.05915 0.08229 0.09418 0.10598 0.11944 0.12787 0.13008 0.14994 0.15935 0.16220 0.17134 0.17522 0.18234 0.18670 0.19663 0.20759 0.22651 0.23464 0.23943 0.24173 0.24791 0.26249 0.26354 0.28024 0.29218 0.30922 0.31849 0.32504 0.34069 0.34808 0.39079 0.41143 0.46606 0.50749 0.52317 0.53187 0.54324 0.55636 0.59188 0.60322 0.61586 0.63377 0.64107 0.64936 0.93916 0.95639 0.96149 0.97004 0.98303 0.98571 0.99406 1.01218 1.01834 1.03849 1.04271 1.05571 1.07405 1.07610 1.09349 1.12484 1.20033 1.22068 1.23045 1.25020 1.27764 1.28888 1.29465 1.30887 1.32217 1.33353 1.37142 1.40810 1.41005 1.43321 1.46322 1.48016 1.49577 1.51661 1.52955 1.56042 1.57296 1.59935 1.60732 1.61581 1.66948 1.69589 1.72466 1.76210 1.80157 1.80328 1.85319 2.04993 2.06350 2.07229 2.08587 2.09270 2.28976 2.34925 2.45157 2.47446 2.50477 2.51244 2.57410 2.58615 2.61970 2.64763 2.69959 2.75160 2.77487 2.77616 2.79744 2.89037 2.95443 3.07717 3.09474 3.10897 3.11692 3.12900 3.13081 3.14912 3.15524 3.16246 3.16366 3.20860 3.21198 3.23406 3.33610 3.34043 3.35134 3.36320 3.38535 3.66918 3.69198 3.72382 3.74418 3.75353 3.91704 3.92026 3.92748 3.95400 3.96455 3.97997 4.95431 4.96286 4.98132 5.02431 5.03884 5.20661 5.24034 5.33999 5.34529 5.36235 5.40679 5.43767 5.61630 5.64844 5.69887 5.70655 5.73065 5.75984 49.89013 49.89865 49.91575 49.92356 49.93532 50.03268 1-A. 2.7099 1.7767 -1.9384 3.7760 -81.7243 -58.3309 -42.1843 -0.6289 -3.7097 -2.0695 -20.9778 2.4156 18.5622 -0.6289 -3.7097 -2.0695 33.5098 8.4998 3.0573 -25.9153 4.8799 9.4017 22.3937 3.3571 -23.0575 2.5218 -1210.4664 -652.3579 -135.5574 -5.4590 -78.7327 -11.3415 -3.1127 -16.6140 -11.6234 -366.5709 -193.0975 -126.1298 -1.1500 28.0471 7.5166 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:-.0307,-.1793,-1.0301;.1756,2.0157,1.4664;.0378,.0092,-1.9734;-.7282,1.1294,-.3219;.4088,-1.7964,-.8441;1.4178,.0777,-.3183;-2.4521,-1.2318,-.5309;-1.5605,-.8333,-.734;.9877,1.9386,2.0071;1.5425,1.3378,1.4686;-2.8979,-.5672,.007;2.5552,-.6095,.5056;.6815,-2.7468,-.7085;-.1473,-3.2174,-.563;-1.131,1.9197,.1531;-1.9834,1.6055,.4775;2.2821,.2519,.1684; 0.000000 3.330651 0.000000 0.964402 3.984586 0.000000 1.643364 2.190975 2.137440 0.000000 1.686073 4.463770 2.161837 3.182121 0.000000 1.634307 2.912809 2.156015 2.389835 2.192410 0.000000 2.686940 4.630306 3.133733 2.930978 2.932887 4.090938 0.000000 1.689808 3.996546 2.190994 2.171340 2.195000 3.142108 0.997475 0.000000 3.840249 0.978700 4.524276 3.003891 4.734456 3.009289 5.322104 4.657287 0.000000 3.319709 1.525859 3.984563 2.899240 4.056754 2.190127 5.153412 4.381082 0.979206 0.000000 3.073553 4.271774 3.587823 2.773929 3.629057 4.375773 0.964190 1.551952 5.037672 5.048126 0.000000 3.038162 3.671181 3.586871 3.806433 2.799495 1.563556 5.151124 4.304106 3.347329 2.396839 5.476036 0.000000 2.683724 5.259998 3.099984 4.142603 0.997917 2.944811 3.485090 2.947601 5.424162 4.707988 4.251404 3.090761 0.000000 3.075926 5.622067 3.526262 4.392000 1.551569 3.656041 3.042273 2.776679 5.871781 5.266158 3.861839 3.904640 0.964120 0.000000 2.648867 1.855014 3.088333 1.006250 4.144301 3.179912 3.484938 2.924102 2.815410 3.035972 3.054219 4.484332 5.079713 5.279179 0.000000 3.044905 2.409881 3.555274 1.562515 4.363815 3.812627 3.047398 2.755786 3.358328 3.672421 2.403876 5.050376 5.239355 5.264410 0.964640 0.000000 2.640354 3.038670 3.111747 3.173651 2.954598 1.007082 5.010236 4.093559 2.810977 1.848459 5.246881 0.964516 3.510388 4.297958 3.798844 4.485834 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:.6102,-.0203,.8391;-2.3793,.6923,-.4446;.8555,-.0152,1.7718;-.5245,1.1495,.6283;1.6882,-1.0704,.0787;-.4438,-1.2381,.5615;2.1215,1.7792,-.4637;1.5648,1.1208,.0378;-2.8534,-.078,-.8185;-2.3214,-.8318,-.4904;1.4984,2.4587,-.7459;-.6646,-2.5487,-.262;2.3047,-1.7003,-.3892;2.9235,-1.1288,-.8583;-1.2377,1.8395,.4618;-.8185,2.4969,-.1062;-1.1176,-1.9557,.3491; 1.8187811 1.2441711 0.8336273 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= 5.91D-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 1.06617071e+00 6.99000559e-01 -7.62643953e-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 0.000140124 -0.000029128 -0.001641065 -0.003793803 0.000935078 -0.002775855 0.000254647 0.000476341 -0.002757042 0.001328073 -0.002501025 -0.001041746 -0.001019833 0.005007972 -0.000003741 -0.002313345 -0.000309047 -0.001038602 -0.004037101 -0.001962326 -0.002161649 0.004211635 0.001521597 -0.000895106 0.000838091 0.002106582 0.004811385 0.002959498 -0.002644966 -0.002478312 -0.001256118 -0.000001860 0.003869052 0.001770857 -0.002832716 0.001357757 0.004015682 -0.003415940 -0.000479806 -0.003093717 -0.002621102 0.001204858 0.001188248 0.003788662 0.001470363 -0.003620965 -0.000217960 0.001222704 0.002428026 0.002699839 0.001336806 0.005007972 0.002401849 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400560829450 -458.400562607391 -0.000001777941 -458.400562620715 -0.000000013324 -458.400562622913 -0.000000002198 -458.400562625142 -0.000000002229 -458.400562625174 -0.000000000032 -458.400562625173 0.000000000000 -458.400562625 7 4.568375527697e+02 -1.649690266323e+03 4.570399155749e+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) PT10167.100S Tue Jul 18 13:33:41 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 -1.132590 0.378713 0.278832 0.443176 0.426909 0.440771 -0.751704 0.419539 -0.779002 0.378770 0.297812 0.301732 -0.761617 0.306104 -0.778825 0.304963 -0.773584 -1.00000 -19.10756 -19.10665 -19.10368 -19.10288 -19.09887 -19.06141 -1.00142 -0.99247 -0.99141 -0.98700 -0.98082 -0.91491 -0.51782 -0.51661 -0.51339 -0.50838 -0.50070 -0.42411 -0.40044 -0.39759 -0.38479 -0.37716 -0.36510 -0.31095 -0.30967 -0.30815 -0.30539 -0.30244 -0.27241 -0.27081 0.01328 0.05168 0.06016 0.08336 0.09638 0.10663 0.11744 0.13065 0.13226 0.14498 0.15677 0.16550 0.17526 0.17749 0.18161 0.18556 0.19724 0.21643 0.22418 0.23268 0.23910 0.24591 0.25074 0.25830 0.26318 0.27121 0.28194 0.30058 0.30883 0.31562 0.31735 0.32503 0.36731 0.38066 0.46180 0.52094 0.52934 0.53224 0.54735 0.56244 0.58659 0.59166 0.60295 0.62401 0.63053 0.64168 0.94603 0.95036 0.95930 0.96833 0.97729 0.98396 1.00196 1.01345 1.01999 1.03187 1.03998 1.05917 1.06953 1.07420 1.09087 1.11283 1.19552 1.22209 1.22767 1.26460 1.26756 1.28901 1.29229 1.31889 1.32204 1.32661 1.38558 1.39444 1.42079 1.43022 1.46462 1.47649 1.50175 1.51053 1.52307 1.53753 1.56391 1.58974 1.60639 1.62253 1.67606 1.68638 1.69218 1.76107 1.78721 1.79925 1.86372 2.04760 2.06539 2.07087 2.08296 2.08810 2.28323 2.34328 2.43836 2.45873 2.48085 2.51043 2.55852 2.57424 2.58855 2.62486 2.69147 2.74663 2.76120 2.77533 2.80296 2.86993 2.93399 3.06770 3.07700 3.09318 3.10400 3.12769 3.13070 3.14253 3.14422 3.16046 3.17178 3.19793 3.21357 3.22457 3.31831 3.33019 3.33949 3.34608 3.38130 3.68047 3.70362 3.70887 3.72452 3.74367 3.90622 3.90919 3.92344 3.93852 3.94563 3.96600 4.95022 4.96078 4.96204 5.00721 5.02128 5.20070 5.22766 5.33838 5.34457 5.34967 5.39414 5.41501 5.61373 5.63030 5.68005 5.68547 5.71609 5.72808 49.87954 49.88666 49.90852 49.91193 49.92899 50.02240 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 -1.115214 0.383280 0.280914 0.421469 0.418951 0.431469 -0.754939 0.408036 -0.785003 0.382157 0.305308 0.311505 -0.760984 0.307844 -0.770385 0.309374 -0.773782 -1.00000 1.16835465e+00 1.18081428e+00 -1.16269436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9697 3.0013 -0.2955 4.2325 -82.4659 -50.2172 -45.4065 0.4679 -1.2145 -1.4741 -23.1027 9.1460 13.9567 0.4679 -1.2145 -1.4741 46.5648 32.0277 9.3028 -19.7228 -2.9911 14.4165 14.5769 0.4012 -20.9744 2.0456 -1232.6384 -575.4808 -132.6021 -34.5742 -71.0597 33.7311 -18.4608 -4.3779 -2.0406 -361.2446 -203.0152 -134.0797 7.9581 26.4427 -0.8965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4005626 1.428E-9 1.477E-5 4.4605209,-8.5572389,4.096718,-6.0150779,-5.4324611,-10.2936281 C01[X(H11O6)] -1.5245135 -0.5285386 -0.4115812 -0.000047985 0.000019365 0.000006288 -0.000010026 0.000009962 -0.000016210 -0.000000769 -0.000012858 -0.000004842 0.000025964 -0.000009926 -0.000004302 0.000016574 -0.000050612 0.000008314 0.000021220 0.000013098 0.000020577 0.000008851 0.000011665 0.000011527 -0.000000650 0.000007362 0.000005848 0.000009393 0.000014165 0.000008824 -0.000000738 -0.000005976 -0.000019563 0.000003175 -0.000011128 -0.000002714 -0.000000656 0.000008618 0.000000077 -0.000005918 0.000017654 0.000003803 0.000003464 0.000005071 0.000009345 -0.000016433 -0.000007900 0.000000011 0.000007795 0.000003395 -0.000011694 -0.000013262 -0.000011955 -0.000015291 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:-.0308,-.1793,-1.0301;.1756,2.0157,1.4664;.0378,.0092,-1.9734;-.7282,1.1294,-.3219;.4088,-1.7964,-.8441;1.4178,.0777,-.3183;-2.4521,-1.2318,-.5309;-1.5605,-.8333,-.734;.9877,1.9386,2.0071;1.5425,1.3378,1.4686;-2.8979,-.5672,.007;2.5552,-.6095,.5056;.6815,-2.7468,-.7085;-.1473,-3.2174,-.563;-1.131,1.9197,.1531;-1.9834,1.6055,.4775;2.2821,.2519,.1684; Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization acidity/ CONF22 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:-.0307,-.1793,-1.0301;.1756,2.0157,1.4664;.0378,.0092,-1.9734;-.7282,1.1294,-.3219;.4088,-1.7964,-.8441;1.4178,.0777,-.3183;-2.4521,-1.2318,-.5309;-1.5605,-.8333,-.734;.9877,1.9386,2.0071;1.5425,1.3378,1.4686;-2.8979,-.5672,.007;2.5552,-.6095,.5056;.6815,-2.7468,-.7085;-.1473,-3.2174,-.563;-1.131,1.9197,.1531;-1.9834,1.6055,.4775;2.2821,.2519,.1684; Optimization acidity/ CONF22 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/CONF22/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 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 15 13 17 8 11 10 17 17 14 16 0.9644 1.6434 1.6861 1.6343 1.6898 0.9787 1.855 1.0062 0.9979 1.0071 0.9975 0.9642 0.9792 1.8485 0.9645 0.9641 0.9646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 4 4 4 5 5 6 8 2 5 2 2 4 6 6 10 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 17 17 4 5 6 8 5 6 8 6 8 8 11 10 14 4 16 16 10 12 12 107.2117 106.0774 109.406 108.1433 145.7817 93.6259 81.2866 82.628 81.1134 141.8988 104.5716 102.399 104.5065 95.3295 113.6548 104.8757 95.636 104.9205 113.0785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 1 1 1 1 9 9 1 1 1 1 9 2 4 5 6 8 10 2 4 5 6 8 10 15 15 13 17 7 17 15 15 13 17 7 17 5 9 12 2 14 4 5 9 12 2 14 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.1455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4113 178.5689 177.0355 178.947 167.1574 187.1741 181.1367 179.1251 178.5457 178.4179 177.4455 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 3 4 6 8 3 3 5 5 6 6 8 8 3 3 4 4 5 5 8 8 10 10 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 17 11 11 11 11 14 14 14 14 2 16 2 16 2 16 2 16 10 12 10 12 10 12 10 12 4 16 6 12 -113.3309 -8.0037 142.7349 76.9848 -104.4332 62.6202 147.5797 2.0176 -130.2075 114.091 62.4211 -53.2805 -18.7287 -134.4303 123.3888 7.6873 128.2614 -116.6231 18.7849 133.9004 -127.1427 -12.0272 -60.6203 54.4952 13.7959 120.9074 -14.1312 -121.4971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00027 0.00045 0.00106 0.00172 0.00247 0.00304 0.00325 0.00542 0.00626 0.00702 0.00739 0.00843 0.00901 0.01337 0.01471 0.01614 0.01759 0.01808 0.01826 0.01997 0.02079 0.02520 0.02607 0.02647 0.02675 0.02878 0.03269 0.06890 0.07539 0.08046 0.09345 0.12847 0.14075 0.37818 0.38386 0.41790 0.42596 0.45595 0.46497 0.52465 0.52806 0.52816 0.53014 0.53113 Angle between quadratic step and forces= 76.67 degrees. 1 2 3 0.00319018 0.00000473 0.00000000 0.00000335 0.00000069 0.00000069 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 1.82246 3.10551 3.18622 3.08839 3.19327 1.84947 3.50547 1.90154 1.88579 1.90311 1.88495 1.82206 1.85043 3.49308 1.82267 1.82192 1.82291 1.87120 1.85140 1.90950 1.88746 2.54437 1.63408 1.41872 1.44213 1.41570 2.47660 1.82512 1.78720 1.82398 1.66381 1.98365 1.83043 1.66916 1.83121 1.97359 2.93469 3.09641 3.11662 3.08985 3.12321 2.91745 3.26681 3.16143 3.12632 3.11621 3.11398 3.09701 -1.97800 -0.13969 2.49119 1.34364 -1.82270 1.09293 2.57575 0.03521 -2.27255 1.99126 1.08945 -0.92992 -0.32688 -2.34625 2.15354 0.13417 2.23858 -2.03546 0.32786 2.33700 -2.21906 -0.20991 -1.05802 0.95112 0.24078 2.11023 -0.24664 -2.12052 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00096 0.00180 0.00065 -0.00153 0.00006 -0.00067 0.00014 -0.00025 -0.00017 0.00013 -0.00003 0.00003 -0.00024 -0.00001 -0.00001 -0.00002 -0.00057 -0.00188 0.00077 0.00104 0.00267 -0.00034 0.00057 -0.00052 0.00080 -0.00186 0.00010 -0.00006 -0.00009 0.00040 0.00073 -0.00005 0.00011 0.00004 0.00000 -0.00068 0.00098 0.00046 0.00024 -0.00031 0.00065 -0.00051 0.00034 0.00036 -0.00006 -0.00006 -0.00057 0.00173 0.00128 0.00360 0.00211 -0.00086 0.00018 -0.00167 0.00057 0.00227 0.00126 0.00162 0.00061 0.00297 0.00197 0.00105 0.00004 -0.00340 -0.00333 -0.00280 -0.00274 -0.00560 -0.00554 -0.00371 -0.00365 -0.00334 -0.00318 0.00273 0.00253 0.00001 -0.00096 0.00180 0.00065 -0.00153 0.00006 -0.00067 0.00014 -0.00025 -0.00017 0.00013 -0.00003 0.00003 -0.00024 -0.00001 -0.00001 -0.00002 -0.00057 -0.00188 0.00077 0.00104 0.00267 -0.00033 0.00057 -0.00052 0.00080 -0.00186 0.00010 -0.00006 -0.00009 0.00040 0.00073 -0.00005 0.00010 0.00004 0.00000 -0.00068 0.00098 0.00046 0.00024 -0.00031 0.00065 -0.00051 0.00034 0.00036 -0.00006 -0.00006 -0.00057 0.00173 0.00128 0.00360 0.00211 -0.00086 0.00018 -0.00167 0.00057 0.00227 0.00126 0.00162 0.00061 0.00297 0.00197 0.00105 0.00004 -0.00340 -0.00333 -0.00280 -0.00274 -0.00560 -0.00554 -0.00371 -0.00365 -0.00334 -0.00318 0.00273 0.00253 1.82246 3.10454 3.18801 3.08905 3.19174 1.84953 3.50480 1.90168 1.88554 1.90294 1.88508 1.82203 1.85046 3.49284 1.82266 1.82192 1.82288 1.87063 1.84952 1.91027 1.88850 2.54705 1.63375 1.41929 1.44161 1.41650 2.47474 1.82522 1.78714 1.82390 1.66421 1.98438 1.83037 1.66927 1.83125 1.97359 2.93402 3.09739 3.11708 3.09009 3.12290 2.91810 3.26629 3.16177 3.12668 3.11615 3.11392 3.09644 -1.97626 -0.13841 2.49480 1.34575 -1.82356 1.09311 2.57408 0.03578 -2.27028 1.99253 1.09107 -0.92931 -0.32390 -2.34429 2.15459 0.13421 2.23519 -2.03879 0.32506 2.33426 -2.22466 -0.21545 -1.06174 0.94747 0.23745 2.10705 -0.24390 -2.11799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.010343 0.003190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.193087e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 277.4195071874 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) -0.0136981984 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.330651 0.000000 0.964402 3.984586 0.000000 1.643364 2.190975 2.137440 0.000000 1.686073 4.463770 2.161837 3.182121 0.000000 1.634307 2.912809 2.156015 2.389835 2.192410 0.000000 2.686940 4.630306 3.133733 2.930978 2.932887 4.090938 0.000000 1.689808 3.996546 2.190994 2.171340 2.195000 3.142108 0.997475 0.000000 3.840249 0.978700 4.524276 3.003891 4.734456 3.009289 5.322104 4.657287 0.000000 3.319709 1.525859 3.984563 2.899240 4.056754 2.190127 5.153412 4.381082 0.979206 0.000000 3.073553 4.271774 3.587823 2.773929 3.629057 4.375773 0.964190 1.551952 5.037672 5.048126 0.000000 3.038162 3.671181 3.586871 3.806433 2.799495 1.563556 5.151124 4.304106 3.347329 2.396839 5.476036 0.000000 2.683724 5.259998 3.099984 4.142603 0.997917 2.944811 3.485090 2.947601 5.424162 4.707988 4.251404 3.090761 0.000000 3.075926 5.622067 3.526262 4.392000 1.551569 3.656041 3.042273 2.776679 5.871781 5.266158 3.861839 3.904640 0.964120 0.000000 2.648867 1.855014 3.088333 1.006250 4.144301 3.179912 3.484938 2.924102 2.815410 3.035972 3.054219 4.484332 5.079713 5.279179 0.000000 3.044905 2.409881 3.555274 1.562515 4.363815 3.812627 3.047398 2.755786 3.358328 3.672421 2.403876 5.050376 5.239355 5.264410 0.964640 0.000000 2.640354 3.038670 3.111747 3.173651 2.954598 1.007082 5.010236 4.093559 2.810977 1.848459 5.246881 0.964516 3.510388 4.297958 3.798844 4.485834 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:.6102,-.0203,.8391;-2.3793,.6923,-.4446;.8555,-.0152,1.7718;-.5245,1.1495,.6283;1.6882,-1.0704,.0787;-.4438,-1.2381,.5615;2.1215,1.7792,-.4637;1.5648,1.1208,.0378;-2.8534,-.078,-.8185;-2.3214,-.8318,-.4904;1.4984,2.4587,-.7459;-.6646,-2.5487,-.262;2.3047,-1.7003,-.3892;2.9235,-1.1288,-.8583;-1.2377,1.8395,.4618;-.8185,2.4969,-.1062;-1.1176,-1.9557,.3491; 1.8187811 1.2441711 0.8336273 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= 5.91D-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 -458.400562625178 -458.400562625 1 4.568375485361e+02 -1.649690265910e+03 4.570399193954e+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= 3.04D+01 1.88D+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= 1.38D+00 2.03D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.85D-02 2.12D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.39D-05 9.89D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.04D-07 3.92D-05. 37 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.41D-10 1.55D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-13 4.03D-08. 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 70.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.770 -0.314 74.403 -0.440 -0.278 66.635 64.245 -0.389 68.410 -0.787 -0.744 61.033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2168.300S Tue Jul 18 13:38:43 2023 -19.10756 -19.10665 -19.10368 -19.10288 -19.09887 -19.06141 -1.00142 -0.99247 -0.99141 -0.98700 -0.98082 -0.91491 -0.51782 -0.51661 -0.51339 -0.50838 -0.50070 -0.42411 -0.40044 -0.39759 -0.38479 -0.37716 -0.36510 -0.31095 -0.30967 -0.30815 -0.30539 -0.30244 -0.27241 -0.27081 0.01328 0.05168 0.06016 0.08336 0.09638 0.10663 0.11744 0.13065 0.13226 0.14498 0.15677 0.16550 0.17526 0.17749 0.18161 0.18556 0.19724 0.21643 0.22418 0.23268 0.23910 0.24591 0.25074 0.25830 0.26318 0.27121 0.28194 0.30058 0.30883 0.31562 0.31735 0.32503 0.36731 0.38066 0.46180 0.52094 0.52934 0.53224 0.54735 0.56244 0.58659 0.59166 0.60295 0.62401 0.63053 0.64168 0.94603 0.95036 0.95930 0.96833 0.97729 0.98396 1.00196 1.01345 1.01999 1.03187 1.03998 1.05917 1.06953 1.07420 1.09087 1.11283 1.19552 1.22209 1.22767 1.26460 1.26756 1.28901 1.29229 1.31889 1.32204 1.32661 1.38558 1.39444 1.42079 1.43022 1.46462 1.47649 1.50175 1.51054 1.52307 1.53753 1.56391 1.58974 1.60639 1.62253 1.67606 1.68638 1.69218 1.76107 1.78721 1.79925 1.86372 2.04760 2.06539 2.07087 2.08296 2.08810 2.28323 2.34328 2.43836 2.45873 2.48085 2.51043 2.55852 2.57424 2.58855 2.62486 2.69147 2.74663 2.76120 2.77533 2.80296 2.86993 2.93399 3.06770 3.07700 3.09318 3.10400 3.12769 3.13070 3.14253 3.14422 3.16046 3.17178 3.19793 3.21357 3.22457 3.31831 3.33019 3.33949 3.34608 3.38130 3.68047 3.70362 3.70887 3.72452 3.74367 3.90622 3.90919 3.92344 3.93852 3.94563 3.96600 4.95022 4.96078 4.96204 5.00721 5.02128 5.20070 5.22766 5.33838 5.34457 5.34967 5.39414 5.41501 5.61373 5.63030 5.68005 5.68547 5.71609 5.72808 49.87954 49.88666 49.90852 49.91193 49.92899 50.02240 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 -1.115214 0.383280 0.280914 0.421469 0.418951 0.431469 -0.754939 0.408036 -0.785003 0.382157 0.305308 0.311505 -0.760984 0.307844 -0.770384 0.309374 -0.773782 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.834300 -0.041595 -0.019566 -0.034189 -0.039541 -0.030808 -1.00000 1.16835450e+00 1.18081434e+00 -1.16269395e-01 7.07702812e+01 -3.13877107e-01 7.44031955e+01 -4.40265942e-01 -2.77944556e-01 6.66353133e+01 -8.0104 -1.9781 -0.0004 0.0008 0.0013 9.8653 18.1364 31.3142 62.2636 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 17.0044 30.0411 62.1630 64.1604 90.1984 110.1888 127.4717 149.6547 160.0034 188.8728 218.0911 221.3311 237.4476 257.9453 279.1752 292.4216 428.6017 454.5940 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0.107686e+01 0.032160 0.074050 23 0.106242e+01 0.026298 0.060554 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.631905e+06 5.800652 13.356494 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9697 3.0013 -0.2955 4.2325 -82.4659 -50.2172 -45.4065 0.4679 -1.2145 -1.4741 -23.1027 9.1460 13.9567 0.4679 -1.2145 -1.4741 46.5648 32.0277 9.3028 -19.7228 -2.9911 14.4165 14.5769 0.4012 -20.9744 2.0456 -1232.6384 -575.4809 -132.6021 -34.5742 -71.0597 33.7311 -18.4608 -4.3779 -2.0406 -361.2446 -203.0152 -134.0797 7.9581 26.4427 -0.8965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4005626 1.299E-9 1.477E-5 0.1308237 0.1460478 -458.2545148 -458.2535707 -458.3128232 4.4605205,-8.5572381,4.0967176,-6.015077,-5.4324609,-10.2936282 C01 [X(H11O6)] -1.5245135 -0.5285384 -0.4115812 -1.7855336 0.058312 -0.0601809 0.0488645 -1.7235367 -0.1771203 -0.0519186 -0.1620867 -0.9678497 0.7152225 0.0262453 0.2629679 -0.0052734 0.4097241 -0.0440204 0.1926446 -0.0193639 0.5387869 0.3473135 -0.000383 0.016065 -0.0021385 0.3530223 0.0474147 0.0148717 0.0458003 0.1279164 0.5746151 -0.4230919 -0.2138021 -0.3701091 0.973665 0.3674741 -0.2092939 0.4132835 0.6349036 0.3709743 -0.1668436 0.0355059 -0.2176272 1.2909583 -0.0930867 0.0509547 -0.1434406 0.4223276 1.2085784 0.1221627 0.4330617 0.0730644 0.3386959 0.0630754 0.4706718 0.0929325 0.6446151 -1.3083946 -0.1423727 0.0643347 -0.1734802 -0.7559379 0.161798 0.0840765 0.1634548 -0.8876394 1.1772945 0.2922523 -0.1630311 0.2771282 0.4589547 -0.089702 -0.2186504 -0.1179057 0.4290161 -1.1129822 0.0742638 -0.0023533 0.074413 -1.0022928 -0.0128658 0.0010031 -0.0079953 -0.9482153 0.5192256 -0.1681414 -0.2022541 -0.1342208 0.615965 0.1827938 -0.1388004 0.144897 0.5406735 0.379388 -0.0238591 0.0151399 0.0332413 0.2788046 -0.1001774 0.0463365 -0.0746652 0.3870781 0.392948 -0.0426513 -0.0155805 0.0213738 0.2490342 0.040744 -0.0278549 0.0036705 0.4034237 -0.6569241 0.1272873 -0.0432315 0.1103452 -1.3640813 0.0338598 -0.0456422 0.0644477 -0.9513808 0.2377832 -0.0500356 0.0250406 0.0195343 0.3679551 0.0085263 0.0131313 0.0178519 0.4427178 -0.9971168 0.3205444 -0.0375572 0.31817 -1.0952984 -0.2254761 -0.0349411 -0.2288845 -1.1075196 0.3083814 -0.0418264 0.0416478 -0.1045735 0.3314492 0.0110172 0.0178428 -0.0163709 0.4047186 -1.370773 0.0381372 -0.1557728 0.0312877 -0.7270811 -0.1742546 -0.1644317 -0.1756255 -1.1135728 73.6289264|-1.6075071|71.0555171|0.1496838|1.4622272|67.1243465 -0.000047980 0.000019357 0.000006274 -0.000010026 0.000009963 -0.000016211 -0.000000769 -0.000012860 -0.000004838 0.000025944 -0.000009897 -0.000004286 0.000016571 -0.000050597 0.000008311 0.000021239 0.000013099 0.000020586 0.000008853 0.000011677 0.000011531 -0.000000666 0.000007357 0.000005853 0.000009396 0.000014166 0.000008828 -0.000000739 -0.000005976 -0.000019563 0.000003184 -0.000011136 -0.000002721 -0.000000660 0.000008631 0.000000069 -0.000005909 0.000017646 0.000003804 0.000003458 0.000005066 0.000009347 -0.000016444 -0.000007929 0.000000013 0.000007817 0.000003403 -0.000011708 -0.000013269 -0.000011970 -0.000015289 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:-.0308,-.1793,-1.0301;.1756,2.0157,1.4664;.0378,.0092,-1.9734;-.7282,1.1294,-.3219;.4088,-1.7964,-.8441;1.4178,.0777,-.3183;-2.4521,-1.2318,-.5309;-1.5605,-.8333,-.734;.9877,1.9386,2.0071;1.5425,1.3378,1.4686;-2.8979,-.5672,.007;2.5552,-.6095,.5056;.6815,-2.7468,-.7085;-.1473,-3.2174,-.563;-1.131,1.9197,.1531;-1.9834,1.6055,.4775;2.2821,.2519,.1684; 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:-.0307,-.1793,-1.0301;.1756,2.0157,1.4664;.0378,.0092,-1.9734;-.7282,1.1294,-.3219;.4088,-1.7964,-.8441;1.4178,.0777,-.3183;-2.4521,-1.2318,-.5309;-1.5605,-.8333,-.734;.9877,1.9386,2.0071;1.5425,1.3378,1.4686;-2.8979,-.5672,.007;2.5552,-.6095,.5056;.6815,-2.7468,-.7085;-.1473,-3.2174,-.563;-1.131,1.9197,.1531;-1.9834,1.6055,.4775;2.2821,.2519,.1684; 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/ CONF22 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 30 277.4195071874 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) -0.0136981984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.330651 0.000000 0.964402 3.984586 0.000000 1.643364 2.190975 2.137440 0.000000 1.686073 4.463770 2.161837 3.182121 0.000000 1.634307 2.912809 2.156015 2.389835 2.192410 0.000000 2.686940 4.630306 3.133733 2.930978 2.932887 4.090938 0.000000 1.689808 3.996546 2.190994 2.171340 2.195000 3.142108 0.997475 0.000000 3.840249 0.978700 4.524276 3.003891 4.734456 3.009289 5.322104 4.657287 0.000000 3.319709 1.525859 3.984563 2.899240 4.056754 2.190127 5.153412 4.381082 0.979206 0.000000 3.073553 4.271774 3.587823 2.773929 3.629057 4.375773 0.964190 1.551952 5.037672 5.048126 0.000000 3.038162 3.671181 3.586871 3.806433 2.799495 1.563556 5.151124 4.304106 3.347329 2.396839 5.476036 0.000000 2.683724 5.259998 3.099984 4.142603 0.997917 2.944811 3.485090 2.947601 5.424162 4.707988 4.251404 3.090761 0.000000 3.075926 5.622067 3.526262 4.392000 1.551569 3.656041 3.042273 2.776679 5.871781 5.266158 3.861839 3.904640 0.964120 0.000000 2.648867 1.855014 3.088333 1.006250 4.144301 3.179912 3.484938 2.924102 2.815410 3.035972 3.054219 4.484332 5.079713 5.279179 0.000000 3.044905 2.409881 3.555274 1.562515 4.363815 3.812627 3.047398 2.755786 3.358328 3.672421 2.403876 5.050376 5.239355 5.264410 0.964640 0.000000 2.640354 3.038670 3.111747 3.173651 2.954598 1.007082 5.010236 4.093559 2.810977 1.848459 5.246881 0.964516 3.510388 4.297958 3.798844 4.485834 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:.6102,-.0203,.8391;-2.3793,.6923,-.4446;.8555,-.0152,1.7718;-.5245,1.1495,.6283;1.6882,-1.0704,.0787;-.4438,-1.2381,.5615;2.1215,1.7792,-.4637;1.5648,1.1208,.0378;-2.8534,-.078,-.8185;-2.3214,-.8318,-.4904;1.4984,2.4587,-.7459;-.6646,-2.5487,-.262;2.3047,-1.7003,-.3892;2.9235,-1.1288,-.8583;-1.2377,1.8395,.4618;-.8185,2.4969,-.1062;-1.1176,-1.9557,.3491; 1.8187811 1.2441711 0.8336273 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= 5.91D-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 -458.400562625178 -458.400562625 1 4.568375549654e+02 -1.649690267885e+03 4.570399149406e+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. PT65.099S Tue Jul 18 13:38:52 2023 -19.10756 -19.10665 -19.10368 -19.10288 -19.09887 -19.06141 -1.00142 -0.99247 -0.99141 -0.98700 -0.98082 -0.91491 -0.51782 -0.51661 -0.51339 -0.50838 -0.50070 -0.42411 -0.40044 -0.39759 -0.38479 -0.37716 -0.36510 -0.31095 -0.30967 -0.30815 -0.30539 -0.30244 -0.27241 -0.27081 0.01328 0.05168 0.06016 0.08336 0.09638 0.10663 0.11744 0.13065 0.13226 0.14498 0.15677 0.16550 0.17526 0.17749 0.18161 0.18556 0.19724 0.21643 0.22418 0.23268 0.23910 0.24591 0.25074 0.25830 0.26318 0.27121 0.28194 0.30058 0.30883 0.31562 0.31735 0.32503 0.36731 0.38066 0.46180 0.52094 0.52934 0.53224 0.54735 0.56244 0.58659 0.59166 0.60295 0.62401 0.63053 0.64168 0.94603 0.95036 0.95930 0.96833 0.97729 0.98396 1.00196 1.01345 1.01999 1.03187 1.03998 1.05917 1.06953 1.07420 1.09087 1.11283 1.19552 1.22209 1.22767 1.26460 1.26756 1.28901 1.29229 1.31889 1.32204 1.32661 1.38558 1.39444 1.42079 1.43022 1.46462 1.47649 1.50175 1.51053 1.52307 1.53753 1.56391 1.58974 1.60639 1.62253 1.67606 1.68638 1.69218 1.76107 1.78721 1.79925 1.86372 2.04760 2.06539 2.07087 2.08296 2.08810 2.28323 2.34328 2.43836 2.45873 2.48085 2.51043 2.55852 2.57424 2.58855 2.62486 2.69147 2.74663 2.76120 2.77533 2.80296 2.86993 2.93399 3.06770 3.07700 3.09318 3.10400 3.12769 3.13070 3.14253 3.14422 3.16046 3.17178 3.19793 3.21357 3.22457 3.31831 3.33019 3.33949 3.34608 3.38130 3.68047 3.70362 3.70887 3.72452 3.74367 3.90622 3.90919 3.92344 3.93852 3.94563 3.96600 4.95022 4.96078 4.96204 5.00721 5.02127 5.20070 5.22766 5.33838 5.34457 5.34967 5.39414 5.41501 5.61373 5.63030 5.68005 5.68547 5.71609 5.72808 49.87954 49.88666 49.90852 49.91193 49.92899 50.02240 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 -1.115214 0.383280 0.280914 0.421470 0.418951 0.431469 -0.754939 0.408036 -0.785003 0.382157 0.305308 0.311505 -0.760983 0.307844 -0.770385 0.309374 -0.773782 -1.00000 2.9697 3.0013 -0.2955 4.2325 -82.4659 -50.2172 -45.4065 0.4679 -1.2145 -1.4741 -23.1027 9.1460 13.9567 0.4679 -1.2145 -1.4741 46.5648 32.0277 9.3028 -19.7228 -2.9911 14.4165 14.5769 0.4012 -20.9744 2.0456 -1232.6384 -575.4808 -132.6021 -34.5742 -71.0597 33.7311 -18.4608 -4.3779 -2.0406 -361.2446 -203.0152 -134.0797 7.9581 26.4427 -0.8965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF22water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4005626 RMSD=1.792e-09 Dipole=-1.5245135,-0.5285387,-0.4115812 Quadrupole=4.460521,-8.5572394,4.0967184,-6.0150784,-5.4324613,-10.293628 PG=C01 [X(H11O6)] 0 -0.0307504544 -0.1793460027 -1.0300804852 0 0.1755552939 2.0157135852 1.4663951439 0 0.0377637364 0.0092480238 -1.9733774492 0 -0.7281625917 1.1293839638 -0.3219234998 0 0.4088464013 -1.7964424302 -0.8440772682 0 1.4178028701 0.0776569396 -0.3183211325 0 -2.4520770509 -1.2317792996 -0.5308713703 0 -1.5604877995 -0.8333114137 -0.7339666181 0 0.9876850266 1.9386385787 2.0070963214 0 1.5425446281 1.3377895798 1.4686209571 0 -2.8979454206 -0.5672481626 0.0069596256 0 2.5551754222 -0.6095251201 0.5056152544 0 0.6814611909 -2.7467820562 -0.708524042 0 -0.147330122 -3.2173610607 -0.5629671283 0 -1.131020351 1.9196918669 0.1531105109 0 -1.9834440506 1.605523268 0.4774591359 0 2.2820894704 0.2518607056 0.168377206 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:-.0307,-.1793,-1.0301;.1756,2.0157,1.4664;.0378,.0092,-1.9734;-.7282,1.1294,-.3219;.4088,-1.7964,-.8441;1.4178,.0777,-.3183;-2.4521,-1.2318,-.5309;-1.5605,-.8333,-.734;.9877,1.9386,2.0071;1.5425,1.3378,1.4686;-2.8979,-.5672,.007;2.5552,-.6095,.5056;.6815,-2.7468,-.7085;-.1473,-3.2174,-.563;-1.131,1.9197,.1531;-1.9834,1.6055,.4775;2.2821,.2519,.1684; 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/ CONF22 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 30 277.4195071874 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) -0.0136981984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.330651 0.000000 0.964402 3.984586 0.000000 1.643364 2.190975 2.137440 0.000000 1.686073 4.463770 2.161837 3.182121 0.000000 1.634307 2.912809 2.156015 2.389835 2.192410 0.000000 2.686940 4.630306 3.133733 2.930978 2.932887 4.090938 0.000000 1.689808 3.996546 2.190994 2.171340 2.195000 3.142108 0.997475 0.000000 3.840249 0.978700 4.524276 3.003891 4.734456 3.009289 5.322104 4.657287 0.000000 3.319709 1.525859 3.984563 2.899240 4.056754 2.190127 5.153412 4.381082 0.979206 0.000000 3.073553 4.271774 3.587823 2.773929 3.629057 4.375773 0.964190 1.551952 5.037672 5.048126 0.000000 3.038162 3.671181 3.586871 3.806433 2.799495 1.563556 5.151124 4.304106 3.347329 2.396839 5.476036 0.000000 2.683724 5.259998 3.099984 4.142603 0.997917 2.944811 3.485090 2.947601 5.424162 4.707988 4.251404 3.090761 0.000000 3.075926 5.622067 3.526262 4.392000 1.551569 3.656041 3.042273 2.776679 5.871781 5.266158 3.861839 3.904640 0.964120 0.000000 2.648867 1.855014 3.088333 1.006250 4.144301 3.179912 3.484938 2.924102 2.815410 3.035972 3.054219 4.484332 5.079713 5.279179 0.000000 3.044905 2.409881 3.555274 1.562515 4.363815 3.812627 3.047398 2.755786 3.358328 3.672421 2.403876 5.050376 5.239355 5.264410 0.964640 0.000000 2.640354 3.038670 3.111747 3.173651 2.954598 1.007082 5.010236 4.093559 2.810977 1.848459 5.246881 0.964516 3.510388 4.297958 3.798844 4.485834 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:.6102,-.0203,.8391;-2.3793,.6923,-.4446;.8555,-.0152,1.7718;-.5245,1.1495,.6283;1.6882,-1.0704,.0787;-.4438,-1.2381,.5615;2.1215,1.7792,-.4637;1.5648,1.1208,.0378;-2.8534,-.078,-.8185;-2.3214,-.8318,-.4904;1.4984,2.4587,-.7459;-.6646,-2.5487,-.262;2.3047,-1.7003,-.3892;2.9235,-1.1288,-.8583;-1.2377,1.8395,.4618;-.8185,2.4969,-.1062;-1.1176,-1.9557,.3491; 1.8187811 1.2441711 0.8336273 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= 5.91D-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 -458.400562625178 -458.400562625 1 4.568375549654e+02 -1.649690267885e+03 4.570399149406e+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. PT364.200S Tue Jul 18 13:39:44 2023 -19.10756 -19.10665 -19.10368 -19.10288 -19.09887 -19.06141 -1.00142 -0.99247 -0.99141 -0.98700 -0.98082 -0.91491 -0.51782 -0.51661 -0.51339 -0.50838 -0.50070 -0.42411 -0.40044 -0.39759 -0.38479 -0.37716 -0.36510 -0.31095 -0.30967 -0.30815 -0.30539 -0.30244 -0.27241 -0.27081 0.01328 0.05168 0.06016 0.08336 0.09638 0.10663 0.11744 0.13065 0.13226 0.14498 0.15677 0.16550 0.17526 0.17749 0.18161 0.18556 0.19724 0.21643 0.22418 0.23268 0.23910 0.24591 0.25074 0.25830 0.26318 0.27121 0.28194 0.30058 0.30883 0.31562 0.31735 0.32503 0.36731 0.38066 0.46180 0.52094 0.52934 0.53224 0.54735 0.56244 0.58659 0.59166 0.60295 0.62401 0.63053 0.64168 0.94603 0.95036 0.95930 0.96833 0.97729 0.98396 1.00196 1.01345 1.01999 1.03187 1.03998 1.05917 1.06953 1.07420 1.09087 1.11283 1.19552 1.22209 1.22767 1.26460 1.26756 1.28901 1.29229 1.31889 1.32204 1.32661 1.38558 1.39444 1.42079 1.43022 1.46462 1.47649 1.50175 1.51053 1.52307 1.53753 1.56391 1.58974 1.60639 1.62253 1.67606 1.68638 1.69218 1.76107 1.78721 1.79925 1.86372 2.04760 2.06539 2.07087 2.08296 2.08810 2.28323 2.34328 2.43836 2.45873 2.48085 2.51043 2.55852 2.57424 2.58855 2.62486 2.69147 2.74663 2.76120 2.77533 2.80296 2.86993 2.93399 3.06770 3.07700 3.09318 3.10400 3.12769 3.13070 3.14253 3.14422 3.16046 3.17178 3.19793 3.21357 3.22457 3.31831 3.33019 3.33949 3.34608 3.38130 3.68047 3.70362 3.70887 3.72452 3.74367 3.90622 3.90919 3.92344 3.93852 3.94563 3.96600 4.95022 4.96078 4.96204 5.00721 5.02127 5.20070 5.22766 5.33838 5.34457 5.34967 5.39414 5.41501 5.61373 5.63030 5.68005 5.68547 5.71609 5.72808 49.87954 49.88666 49.90852 49.91193 49.92899 50.02240 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 -1.115214 0.383280 0.280914 0.421470 0.418951 0.431469 -0.754939 0.408036 -0.785003 0.382157 0.305308 0.311505 -0.760983 0.307844 -0.770385 0.309374 -0.773782 -1.00000 2.9697 3.0013 -0.2955 4.2325 -82.4659 -50.2172 -45.4065 0.4679 -1.2145 -1.4741 -23.1027 9.1460 13.9567 0.4679 -1.2145 -1.4741 46.5648 32.0277 9.3028 -19.7228 -2.9911 14.4165 14.5769 0.4012 -20.9744 2.0456 -1232.6384 -575.4808 -132.6021 -34.5742 -71.0597 33.7311 -18.4608 -4.3779 -2.0406 -361.2446 -203.0152 -134.0797 7.9581 26.4427 -0.8965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF22 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4005626 RMSD=1.792e-09 Dipole=-1.5245135,-0.5285387,-0.4115812 Quadrupole=4.460521,-8.5572394,4.0967184,-6.0150784,-5.4324613,-10.293628 PG=C01 [X(H11O6)] 0 -0.0307504544 -0.1793460027 -1.0300804852 0 0.1755552939 2.0157135852 1.4663951439 0 0.0377637364 0.0092480238 -1.9733774492 0 -0.7281625917 1.1293839638 -0.3219234998 0 0.4088464013 -1.7964424302 -0.8440772682 0 1.4178028701 0.0776569396 -0.3183211325 0 -2.4520770509 -1.2317792996 -0.5308713703 0 -1.5604877995 -0.8333114137 -0.7339666181 0 0.9876850266 1.9386385787 2.0070963214 0 1.5425446281 1.3377895798 1.4686209571 0 -2.8979454206 -0.5672481626 0.0069596256 0 2.5551754222 -0.6095251201 0.5056152544 0 0.6814611909 -2.7467820562 -0.708524042 0 -0.147330122 -3.2173610607 -0.5629671283 0 -1.131020351 1.9196918669 0.1531105109 0 -1.9834440506 1.605523268 0.4774591359 0 2.2820894704 0.2518607056 0.168377206 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:-.0307,-.1793,-1.0301;.1756,2.0157,1.4664;.0378,.0092,-1.9734;-.7282,1.1294,-.3219;.4088,-1.7964,-.8441;1.4178,.0777,-.3183;-2.4521,-1.2318,-.5309;-1.5605,-.8333,-.734;.9877,1.9386,2.0071;1.5425,1.3378,1.4686;-2.8979,-.5672,.007;2.5552,-.6095,.5056;.6815,-2.7468,-.7085;-.1473,-3.2174,-.563;-1.131,1.9197,.1531;-1.9834,1.6055,.4775;2.2821,.2519,.1684; 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/ CONF22 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 30 277.4195071874 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) -0.0136981984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.330651 0.000000 0.964402 3.984586 0.000000 1.643364 2.190975 2.137440 0.000000 1.686073 4.463770 2.161837 3.182121 0.000000 1.634307 2.912809 2.156015 2.389835 2.192410 0.000000 2.686940 4.630306 3.133733 2.930978 2.932887 4.090938 0.000000 1.689808 3.996546 2.190994 2.171340 2.195000 3.142108 0.997475 0.000000 3.840249 0.978700 4.524276 3.003891 4.734456 3.009289 5.322104 4.657287 0.000000 3.319709 1.525859 3.984563 2.899240 4.056754 2.190127 5.153412 4.381082 0.979206 0.000000 3.073553 4.271774 3.587823 2.773929 3.629057 4.375773 0.964190 1.551952 5.037672 5.048126 0.000000 3.038162 3.671181 3.586871 3.806433 2.799495 1.563556 5.151124 4.304106 3.347329 2.396839 5.476036 0.000000 2.683724 5.259998 3.099984 4.142603 0.997917 2.944811 3.485090 2.947601 5.424162 4.707988 4.251404 3.090761 0.000000 3.075926 5.622067 3.526262 4.392000 1.551569 3.656041 3.042273 2.776679 5.871781 5.266158 3.861839 3.904640 0.964120 0.000000 2.648867 1.855014 3.088333 1.006250 4.144301 3.179912 3.484938 2.924102 2.815410 3.035972 3.054219 4.484332 5.079713 5.279179 0.000000 3.044905 2.409881 3.555274 1.562515 4.363815 3.812627 3.047398 2.755786 3.358328 3.672421 2.403876 5.050376 5.239355 5.264410 0.964640 0.000000 2.640354 3.038670 3.111747 3.173651 2.954598 1.007082 5.010236 4.093559 2.810977 1.848459 5.246881 0.964516 3.510388 4.297958 3.798844 4.485834 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:.6102,-.0203,.8391;-2.3793,.6923,-.4446;.8555,-.0152,1.7718;-.5245,1.1495,.6283;1.6882,-1.0704,.0787;-.4438,-1.2381,.5615;2.1215,1.7792,-.4637;1.5648,1.1208,.0378;-2.8534,-.078,-.8185;-2.3214,-.8318,-.4904;1.4984,2.4587,-.7459;-.6646,-2.5487,-.262;2.3047,-1.7003,-.3892;2.9235,-1.1288,-.8583;-1.2377,1.8395,.4618;-.8185,2.4969,-.1062;-1.1176,-1.9557,.3491; 1.8187811 1.2441711 0.8336273 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= 3.80D-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 -458.404518838910 -458.416341441335 -0.011822602425 -458.416401831524 -0.000060390189 -458.416416140875 -0.000014309351 -458.416424603624 -0.000008462749 -458.416424623188 -0.000000019565 -458.416424686347 -0.000000063158 -458.416424686408 -0.000000000061 -458.416424686547 -0.000000000139 -458.416424687 9 4.567860673790e+02 -1.649850703787e+03 4.572359763681e+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. PT759.300S Tue Jul 18 13:41:21 2023 -19.10735 -19.10649 -19.10363 -19.10285 -19.09897 -19.06130 -1.00033 -0.99134 -0.99023 -0.98580 -0.97969 -0.91404 -0.51663 -0.51538 -0.51210 -0.50721 -0.49952 -0.42385 -0.40061 -0.39788 -0.38515 -0.37737 -0.36516 -0.31130 -0.31000 -0.30860 -0.30580 -0.30283 -0.27214 -0.27044 0.01203 0.05039 0.05848 0.08141 0.09501 0.10524 0.11672 0.12977 0.13148 0.14385 0.15576 0.16407 0.17410 0.17668 0.17952 0.18402 0.19514 0.21322 0.22070 0.23146 0.23610 0.24179 0.24790 0.25437 0.26046 0.26721 0.27728 0.28983 0.29642 0.31113 0.31420 0.31621 0.35224 0.36542 0.43263 0.47178 0.50280 0.51005 0.51433 0.51698 0.53276 0.53940 0.54577 0.56863 0.57385 0.62044 0.62979 0.66586 0.67623 0.69027 0.69377 0.71209 0.72043 0.74731 0.75356 0.76641 0.77013 0.78370 0.78582 0.80290 0.81156 0.82612 0.84705 0.85508 0.86542 0.87118 0.89316 0.90337 0.92115 0.93459 0.93748 0.94912 0.96183 0.97481 0.98395 0.99655 1.01054 1.02786 1.03162 1.03607 1.04711 1.05893 1.06427 1.06874 1.09073 1.11050 1.11528 1.13205 1.13798 1.14690 1.16204 1.17806 1.18792 1.20230 1.22333 1.22499 1.26280 1.28437 1.29731 1.30070 1.31790 1.34722 1.36002 1.38942 1.39997 1.43419 1.46139 1.48014 1.48069 1.53158 1.54123 1.56466 1.58979 1.59433 1.60111 1.60704 1.62903 1.66050 1.68339 1.69043 1.72609 1.79465 1.85175 1.89748 1.97136 1.97764 2.03306 2.14887 2.18939 2.22303 2.35698 2.39668 2.59506 2.67643 2.71165 2.71927 2.74510 2.74702 2.75774 2.77402 2.79952 2.84029 2.85295 3.02342 3.05601 3.11797 3.12518 3.15591 3.18104 3.19558 3.21331 3.22817 3.23161 3.25967 3.27897 3.28623 3.30820 3.32437 3.36808 3.39099 3.39278 3.40606 3.44012 3.45832 3.46954 3.47215 3.49560 3.50986 3.52929 3.57450 3.59646 3.61298 3.63999 3.77707 3.78339 3.87802 3.88392 3.98134 3.99167 3.99433 3.99985 4.02210 4.06184 4.08856 4.12259 4.13532 4.16982 4.20348 4.21452 4.23732 4.25143 4.28176 4.30132 4.36844 4.38311 4.46255 4.63435 4.66519 4.67232 4.72892 4.76066 4.78222 4.83956 4.87784 4.91116 4.96942 5.00837 5.01038 5.01149 5.01646 5.02031 5.03404 5.03722 5.03871 5.07549 5.11554 5.15007 5.15786 5.17932 5.19070 5.23784 5.25386 5.25757 5.27671 5.30491 5.31691 5.32807 5.33141 5.35530 5.36361 5.38162 5.39967 5.42912 5.45024 5.45703 5.45987 5.47661 5.48392 5.53581 5.58070 5.58666 5.59334 5.59772 5.59980 5.60400 5.60751 5.64158 5.67601 5.71602 5.72930 5.73404 5.80304 5.84290 5.90029 6.04605 6.08187 6.86018 6.91100 6.95650 6.98380 6.99038 7.00667 7.00972 7.02226 7.07014 7.07429 7.14979 14.33207 14.33554 14.34408 14.35506 14.36212 14.36289 14.36852 14.37156 14.39729 14.40340 14.40848 14.41298 14.42434 14.46626 14.47547 14.49400 14.54540 14.57033 14.63476 14.64316 14.64406 14.65001 14.67819 14.68336 15.02853 15.05771 15.05948 15.07461 15.08238 15.10394 50.01729 50.02792 50.03243 50.03576 50.05472 50.19837 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 -1.217104 0.427494 0.243249 0.556499 0.525825 0.560712 -0.834650 0.526094 -0.862775 0.430809 0.301749 0.292107 -0.831854 0.300579 -0.855814 0.294043 -0.856965 -1.00000 2.7768 2.8122 -0.2806 3.9620 -80.5922 -49.5297 -45.1118 0.3995 -1.2086 -1.4625 -22.1809 8.8815 13.2994 0.3995 -1.2086 -1.4625 44.2748 29.9179 9.2268 -19.1498 -2.6240 13.1315 13.7763 0.3357 -20.6424 1.8653 -1207.2302 -569.3872 -131.3843 -31.7174 -67.7961 30.7203 -18.0859 -3.6098 -1.9509 -353.6497 -199.6588 -133.0526 7.5738 24.6413 -0.8554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF22 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4164247 RMSD=4.576e-09 Dipole=-1.4278766,-0.4939893,-0.3833095 Quadrupole=4.3335312,-8.1826258,3.8490946,-5.8100777,-5.2563371,-9.8528258 PG=C01 [X(H11O6)] 0 -0.0307504544 -0.1793460027 -1.0300804852 0 0.1755552939 2.0157135852 1.4663951439 0 0.0377637364 0.0092480238 -1.9733774492 0 -0.7281625917 1.1293839638 -0.3219234998 0 0.4088464013 -1.7964424302 -0.8440772682 0 1.4178028701 0.0776569396 -0.3183211325 0 -2.4520770509 -1.2317792996 -0.5308713703 0 -1.5604877995 -0.8333114137 -0.7339666181 0 0.9876850266 1.9386385787 2.0070963214 0 1.5425446281 1.3377895798 1.4686209571 0 -2.8979454206 -0.5672481626 0.0069596256 0 2.5551754222 -0.6095251201 0.5056152544 0 0.6814611909 -2.7467820562 -0.708524042 0 -0.147330122 -3.2173610607 -0.5629671283 0 -1.131020351 1.9196918669 0.1531105109 0 -1.9834440506 1.605523268 0.4774591359 0 2.2820894704 0.2518607056 0.168377206