Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization acidity/ CONF48 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:1.3949,-.6947,.3166;.5,-.0344,1.3632;2.207,-1.0463,.6892;-.0313,1.7428,-.8015;.4323,-1.7758,-.1134;1.5963,.4069,-.7135;-2.33,-.5267,-.6594;-1.6302,-1.2032,-.5733;-.1711,.4353,1.972;-.9626,-.1071,1.902;-1.8559,.3188,-.6095;2.1422,1.8541,-.9595;-.2938,-2.4339,-.4057;-.5677,-2.8673,.4075;-.8493,1.9522,-.3062;-.6615,1.5731,.5744;1.6095,1.1757,-1.3842; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187265/Gau-23878.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187265/" 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/ CONF48 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 R18 1 1 1 1 2 4 4 5 6 7 7 8 9 9 11 12 13 15 2 3 5 6 9 15 17 13 17 8 11 13 10 16 15 17 14 16 1.5271 0.9602 1.5101 1.5216 1.0206 0.9789 1.8312 1.0225 1.0203 0.9771 0.9707 1.8244 0.9621 1.8677 1.9425 0.9615 0.9614 0.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 5 8 2 2 10 5 5 8 4 4 11 9 4 4 6 1 1 1 1 1 1 7 9 9 9 13 13 13 15 15 15 16 17 17 17 3 5 6 5 6 6 11 10 16 16 8 14 14 11 16 16 15 6 12 12 112.8366 97.5358 103.2089 112.7944 114.5729 114.1994 104.4101 103.7711 90.3815 94.184 96.4482 104.5186 99.965 100.0279 102.2627 85.0678 164.0162 90.7193 97.8981 104.3893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 15 1 1 7 7 1 15 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 17 13 17 13 15 9 17 13 17 13 15 4 2 10 7 2 1 4 2 10 7 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.3521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.7464 175.6009 173.5101 178.7817 176.2391 176.3293 182.8665 175.9646 176.9186 180.7349 185.436 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 5 5 6 6 2 2 3 3 6 6 2 2 3 3 5 5 11 11 8 8 11 11 16 16 2 10 4 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 9 9 15 15 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 13 13 15 15 17 17 17 17 16 16 16 16 10 16 10 16 10 16 8 14 8 14 8 14 4 12 4 12 4 12 5 14 4 16 6 12 6 12 15 15 9 9 -118.9866 147.3997 0.0462 -93.5674 116.396 22.7823 48.1238 -53.0155 166.7131 65.5738 -58.9423 -160.0816 -27.9699 69.2607 -150.982 -53.7513 75.1743 172.4049 11.9076 117.8569 39.508 -61.7186 -57.5454 -161.6652 28.1133 -76.0064 29.7082 -74.1296 -49.3185 49.8941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 292.0328586326 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= 2.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 47 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00037 0.00135 0.00259 0.00430 0.00538 0.00689 0.00864 0.00995 0.01030 0.01398 0.01605 0.01739 0.02371 0.02506 0.02723 0.03561 0.03956 0.04188 0.04445 0.04794 0.05232 0.05740 0.06186 0.06362 0.07188 0.08402 0.09256 0.09351 0.09773 0.10025 0.11372 0.11974 0.15235 0.39761 0.41556 0.42183 0.48765 0.49013 0.50701 0.50959 0.54922 0.55110 0.55303 0.55428 -3.00899731e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.01668 1.82032 2.99405 2.99626 1.91609 1.85508 3.47195 1.91902 1.91915 1.85360 1.84840 3.44782 1.82296 3.48918 3.53647 1.82217 1.82282 1.85411 2.00747 1.56795 1.75942 1.99118 2.03451 2.03441 1.81719 1.83109 1.59315 1.86124 1.73249 1.83325 1.85459 1.69627 1.79283 1.64025 2.91367 1.60474 1.88269 1.84203 3.02822 2.92714 3.09758 2.99982 3.10532 3.05535 3.09778 3.09170 3.05252 3.10179 3.16032 3.17770 -1.74711 2.67780 0.29436 -1.56390 2.33232 0.47406 1.16143 -0.73696 -3.07160 1.31320 -0.60752 -2.50591 -0.46427 1.42083 -2.65738 -0.77228 1.17300 3.05810 -0.27736 1.61650 1.09597 -0.70360 -1.22610 -3.06936 0.42164 -1.42162 0.06846 -1.78130 -0.51223 1.20338 -0.00006 -0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00000 -0.00005 0.00003 0.00000 -0.00002 -0.00000 0.00001 -0.00004 -0.00000 0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00004 -0.00008 0.00004 -0.00003 0.00001 0.00002 0.00003 0.00005 -0.00002 -0.00000 -0.00002 0.00002 0.00003 0.00008 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00000 0.00005 0.00000 0.00002 0.00002 0.00002 -0.00006 -0.00000 -0.00009 0.00007 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00012 0.00000 0.00000 0.00000 -0.00005 0.00018 -0.00017 0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00020 0.00000 -0.00001 0.00018 -0.00012 -0.00002 0.00017 0.00001 -0.00004 -0.00004 -0.00002 0.00003 -0.00004 0.00005 0.00001 -0.00013 0.00007 0.00002 0.00009 0.00003 0.00006 0.00005 -0.00010 0.00039 0.00017 0.00049 0.00028 0.00056 0.00034 0.00014 -0.00006 0.00019 -0.00001 0.00023 0.00003 -0.00030 -0.00034 -0.00012 -0.00016 -0.00015 -0.00020 -0.00027 -0.00025 0.00025 0.00025 -0.00004 0.00001 0.00012 0.00017 -0.00091 -0.00092 0.00070 0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00000 -0.00009 0.00007 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00012 0.00000 0.00000 0.00000 -0.00005 0.00018 -0.00017 0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00020 0.00000 -0.00001 0.00018 -0.00012 -0.00001 0.00017 0.00001 -0.00004 -0.00004 -0.00002 0.00003 -0.00004 0.00005 0.00001 -0.00013 0.00007 0.00002 0.00009 0.00003 0.00006 0.00005 -0.00010 0.00039 0.00017 0.00049 0.00028 0.00056 0.00035 0.00015 -0.00006 0.00019 -0.00001 0.00023 0.00003 -0.00030 -0.00034 -0.00012 -0.00016 -0.00015 -0.00020 -0.00027 -0.00025 0.00025 0.00025 -0.00004 0.00001 0.00012 0.00017 -0.00091 -0.00092 0.00070 0.00062 3.01662 1.82032 2.99396 2.99633 1.91611 1.85508 3.47196 1.91904 1.91914 1.85360 1.84841 3.44783 1.82296 3.48913 3.53634 1.82217 1.82282 1.85412 2.00742 1.56813 1.75925 1.99119 2.03450 2.03446 1.81719 1.83108 1.59314 1.86144 1.73249 1.83324 1.85477 1.69615 1.79281 1.64042 2.91368 1.60470 1.88265 1.84200 3.02825 2.92710 3.09763 2.99983 3.10519 3.05542 3.09781 3.09179 3.05255 3.10185 3.16037 3.17760 -1.74673 2.67798 0.29485 -1.56363 2.33288 0.47440 1.16158 -0.73701 -3.07140 1.31319 -0.60729 -2.50588 -0.46457 1.42048 -2.65750 -0.77244 1.17285 3.05791 -0.27764 1.61625 1.09622 -0.70336 -1.22614 -3.06935 0.42176 -1.42145 0.06755 -1.78222 -0.51152 1.20400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000026 0.001019 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.410355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 4 5 6 7 7 8 9 9 11 12 13 15 2 3 5 6 9 15 17 13 17 8 11 13 10 16 15 17 14 16 1.5964 0.9633 1.5844 1.5856 1.014 0.9817 1.8373 1.0155 1.0156 0.9809 0.9781 1.8245 0.9647 1.8464 1.8714 0.9643 0.9646 0.9812 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 5 8 2 2 10 5 5 8 4 4 11 9 4 4 6 1 1 1 1 1 1 7 9 9 9 13 13 13 15 15 15 16 17 17 17 3 5 6 5 6 6 11 10 16 16 8 14 14 11 16 16 15 6 12 12 115.0193 89.8372 100.8073 114.0863 116.5689 116.5633 104.1174 104.9135 91.2808 106.641 99.2643 105.0375 106.2603 97.189 102.7215 93.9793 166.9408 91.9449 107.8703 105.5404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 15 1 1 7 7 1 15 1 1 7 2 4 5 6 8 11 2 4 5 6 8 9 17 13 17 13 15 9 17 13 17 13 4 2 10 7 2 1 4 2 10 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 167.7128 177.4784 171.8773 177.9218 175.0586 177.49 177.1412 174.8967 177.7196 181.0729 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 3 5 5 6 6 2 2 3 3 6 6 2 2 3 3 5 5 11 11 8 8 11 11 16 16 2 10 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 9 9 15 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 13 13 15 15 17 17 17 17 16 16 16 10 16 10 16 10 16 8 14 8 14 8 14 4 12 4 12 4 12 5 14 4 16 6 12 6 12 15 15 9 -100.1023 153.4269 16.8657 -89.6051 133.6323 27.1615 66.5452 -42.2244 -175.9897 75.2407 -34.8085 -143.5781 -26.601 81.4073 -152.2567 -44.2485 67.2082 175.2164 -15.8918 92.6189 62.7945 -40.3135 -70.2506 -175.8615 24.158 -81.453 3.9223 -102.0612 -29.3484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0151160280 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:1.3949,-.6947,.3166;.5,-.0344,1.3632;2.207,-1.0463,.6892;-.0313,1.7428,-.8015;.4323,-1.7758,-.1134;1.5963,.4069,-.7135;-2.33,-.5267,-.6594;-1.6302,-1.2032,-.5733;-.1711,.4353,1.972;-.9626,-.1071,1.902;-1.8559,.3188,-.6094;2.1422,1.8541,-.9595;-.2937,-2.4339,-.4057;-.5677,-2.8673,.4075;-.8493,1.9522,-.3062;-.6615,1.5731,.5744;1.6095,1.1757,-1.3842; 0.000000 1.527100 0.000000 0.960171 2.095733 0.000000 3.037338 2.850697 3.874406 0.000000 1.510071 2.284120 2.079836 3.615091 0.000000 1.521608 2.389402 2.110056 2.107430 2.545458 0.000000 3.854241 3.513071 4.761542 3.233354 3.080310 4.036068 0.000000 3.194004 3.107050 4.042558 3.359700 2.189330 3.608654 0.977123 0.000000 2.543493 1.020608 3.081572 3.069419 3.098699 3.215014 3.537039 3.360451 0.000000 2.901105 1.560386 3.521286 3.405628 2.965141 3.695002 2.933682 2.788259 0.962118 0.000000 3.528806 3.092937 4.478514 2.322433 3.141570 3.454878 0.970651 1.539154 3.084840 2.699410 0.000000 2.946801 3.414446 3.336922 2.182098 4.100790 1.566226 5.075323 4.871134 3.994760 4.655608 4.297067 0.000000 2.529380 3.084806 3.062243 4.203535 1.022514 3.425901 2.801381 1.824449 3.728343 3.344628 3.171625 4.962610 0.000000 2.929193 3.174640 3.330778 4.796045 1.569273 4.081657 3.118013 2.204510 3.675884 3.163544 3.583989 5.612880 0.961361 0.000000 3.525702 2.924783 4.395807 0.978922 3.946902 2.921434 2.908992 3.261626 2.819846 3.021603 1.942470 3.063593 4.422251 4.880214 0.000000 3.072187 2.134365 3.886277 1.522859 3.589568 2.848952 2.952179 3.156574 1.867750 2.162493 2.097949 3.208247 4.141480 4.444550 0.977004 0.000000 2.537195 3.200548 3.097307 1.831196 3.422348 1.020330 4.352345 4.100328 3.870751 4.365833 3.652883 0.961463 4.196288 4.929143 2.794755 3.025167 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:.1446,-1.5983,.3615;.1413,-.5017,1.4243;.2212,-2.4794,.7353;1.6108,.8877,-.5849;-1.2252,-1.3229,-.2114;1.2944,-1.1956,-.5501;-1.5154,1.6941,-.761;-1.7436,.7455,-.7077;.1355,.3093,2.0439;-.7247,.7108,1.8875;-.5569,1.7208,-.6103;2.8338,-.9188,-.6337;-2.1274,-1.0347,-.5968;-2.7218,-1.0301,.1587;1.3196,1.6923,-.1094;1.0007,1.3279,.7391;2.0268,-.8057,-1.144; 1.7223428 1.4718571 1.2341445 -19.10491 -19.10032 -19.10019 -19.09946 -19.09918 -19.06028 -1.00524 -0.99304 -0.98676 -0.98585 -0.97799 -0.91811 -0.51634 -0.51383 -0.50998 -0.50824 -0.50701 -0.42216 -0.40099 -0.39671 -0.39465 -0.38020 -0.36133 -0.31072 -0.30744 -0.30445 -0.30378 -0.30139 -0.27227 -0.26890 0.01737 0.05834 0.06844 0.07842 0.10107 0.11230 0.12128 0.12759 0.13272 0.15204 0.16086 0.16481 0.17628 0.17773 0.18835 0.19174 0.20544 0.21278 0.23091 0.23558 0.24451 0.25657 0.26263 0.26601 0.27597 0.28070 0.29222 0.30898 0.33936 0.34767 0.39840 0.40950 0.43595 0.45908 0.48275 0.51556 0.52904 0.53951 0.54555 0.56725 0.59047 0.61591 0.62044 0.63377 0.66020 0.67923 0.91565 0.95072 0.95914 0.96873 1.00172 1.00948 1.02375 1.03044 1.03985 1.04428 1.06093 1.08675 1.09798 1.10428 1.11383 1.13218 1.15095 1.16053 1.24685 1.26284 1.27820 1.28660 1.29353 1.31949 1.33055 1.35817 1.39149 1.41814 1.43531 1.44420 1.45994 1.50553 1.50836 1.51592 1.55245 1.56777 1.60616 1.61552 1.64349 1.64691 1.69119 1.70836 1.74249 1.76670 1.77981 1.82342 1.98330 2.05512 2.05729 2.07651 2.10091 2.17838 2.29401 2.32895 2.36517 2.38121 2.47185 2.57459 2.61544 2.63835 2.64926 2.67953 2.71865 2.73859 2.75864 2.77883 2.81399 2.87777 3.00740 3.06520 3.10120 3.11922 3.13271 3.13840 3.14687 3.16006 3.16664 3.17630 3.18726 3.21463 3.29295 3.30969 3.32105 3.33533 3.35781 3.38405 3.40297 3.66925 3.72135 3.75940 3.77493 3.82114 3.89635 3.92864 3.94177 3.95866 3.96186 3.99091 4.97050 5.02615 5.03768 5.05704 5.07274 5.09730 5.11699 5.32845 5.37954 5.39709 5.42212 5.48490 5.57812 5.72364 5.74636 5.75243 5.77308 5.80644 49.89749 49.90800 49.91802 49.93698 49.94595 50.02201 1-A. 0.4495 -4.2278 4.1208 5.9209 -49.0680 -57.3600 -59.4373 -0.8446 -6.5682 -2.3188 6.2204 -2.0715 -4.1489 -0.8446 -6.5682 -2.3188 15.8322 -39.3440 -9.8740 7.6106 -21.0170 29.5051 -8.4481 1.0153 21.1183 -5.8033 -523.0217 -511.9747 -408.2240 -9.9676 -37.1566 -4.0029 -4.9041 -10.0846 -9.0017 -233.0844 -184.0953 -141.7961 -13.7978 -16.2215 7.1949 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:1.4841,-.7166,.2904;.568,-.0589,1.4202;2.3152,-1.0884,.605;-.1139,1.7592,-.7009;.3577,-1.7953,.0113;1.5893,.4821,-.7421;-2.2155,-.4925,-1.1797;-1.6058,-1.1817,-.8399;-.0789,.4083,2.0458;-.7533,-.2524,2.2442;-1.8181,.3482,-.8761;2.1653,1.8996,-1.123;-.4237,-2.4111,-.1919;-.7605,-2.6811,.6708;-.9504,1.861,-.1973;-.7381,1.4378,.6621;1.5074,1.2513,-1.4001; 0.000000 1.596360 0.000000 0.963273 2.185623 0.000000 3.108970 2.875690 3.964152 0.000000 1.584385 2.245944 2.164229 3.655647 0.000000 1.585552 2.451845 2.192745 2.129231 2.696484 0.000000 3.987268 3.833436 4.905825 3.116971 3.120431 3.951923 0.000000 3.322916 3.330843 4.179830 3.300568 2.226348 3.603728 0.980884 0.000000 2.605738 1.013953 3.169770 3.061106 3.030743 3.249755 3.972374 3.631356 0.000000 3.006466 1.569124 3.577883 3.623300 2.932670 3.865899 3.730700 3.331954 0.964669 0.000000 3.660473 3.336541 4.619681 2.219385 3.180589 3.412663 0.978132 1.544962 3.400879 3.351217 0.000000 3.050516 3.585354 3.454879 2.322209 4.266803 1.576670 4.991575 4.878055 4.159500 4.948378 4.281905 0.000000 2.596933 3.019172 3.144277 4.212655 1.015502 3.567366 2.804878 1.824506 3.615945 3.271557 3.166428 5.113897 0.000000 3.007053 3.033535 3.464241 4.692025 1.571617 4.186135 3.214183 2.290159 3.449518 2.893801 3.561982 5.723619 0.964596 0.000000 3.578914 2.933942 4.472869 0.981665 3.888828 2.940808 2.846771 3.178113 2.810929 3.235084 1.871418 3.250521 4.304459 4.628143 0.000000 3.117358 2.126255 3.963270 1.533145 3.475234 2.881333 3.049681 3.141771 1.846393 2.315147 2.172490 3.439376 3.955052 4.118939 0.981155 0.000000 2.594420 3.248640 3.185498 1.837279 3.549053 1.015569 4.116946 3.990706 3.886074 4.544530 3.485554 0.964252 4.313105 4.989575 2.803459 3.054483 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:.1755,-1.7051,-.2725;.1838,-1.0733,1.1935;.2537,-2.6647,-.3029;1.566,1.072,-.1319;-1.2996,-1.1693,-.4901;1.3395,-.8765,-.9599;-1.3944,1.9489,-.5589;-1.703,1.0181,-.5843;.2058,-.5631,2.0695;-.7193,-.382,2.2747;-.4959,1.892,-.1767;2.8781,-.5707,-1.1179;-2.2085,-.7346,-.6169;-2.6801,-.8951,.2092;1.1881,1.617,.5919;.8644,.9409,1.225;2.0101,-.2245,-1.3556; 1.6371683 1.4419328 1.2455499 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= 3.23D-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 1.76853735e-01 -1.66334389e+00 1.62123352e+00 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 0.002998842 -0.000665449 0.000166395 -0.000030727 0.000325212 -0.000076644 0.003029888 -0.001416484 0.000887390 0.001781227 -0.000073813 -0.001809434 0.000130995 0.000183708 0.000168748 -0.000292585 -0.000309640 0.000605791 -0.004540934 -0.000766652 -0.000878094 0.002666462 -0.002658763 -0.000248615 -0.000164428 0.002674225 0.001934933 -0.002911597 -0.001610958 0.001148763 0.001695278 0.004112864 0.000235246 0.002381257 0.002708123 0.000084472 -0.002226303 -0.001065501 -0.002838769 -0.000997286 -0.002520723 0.002215054 -0.002969383 0.000753837 -0.000902892 0.000347092 -0.000592407 0.002799050 -0.000897798 0.000922421 -0.003491393 0.004540934 0.001877526 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402169539521 -458.402249045676 -0.000079506155 -458.402249716161 -0.000000670485 -458.402249737530 -0.000000021370 -458.402249774998 -0.000000037468 -458.402249775328 -0.000000000330 -458.402249775449 -0.000000000121 -458.402249775445 0.000000000005 -458.402249775 8 4.568480125431e+02 -1.673075736172e+03 4.690020009758e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT9284.800S Tue Jul 18 13:27:44 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 -1.148720 0.472945 0.303390 0.394838 0.472435 0.465058 -0.810109 0.413036 -0.797875 0.301815 0.369740 0.302143 -0.813157 0.297357 -0.767305 0.356723 -0.812315 -1.00000 -19.10566 -19.10508 -19.10426 -19.10413 -19.09815 -19.05625 -1.00423 -0.99286 -0.98890 -0.98649 -0.97704 -0.90990 -0.51796 -0.51549 -0.51162 -0.50837 -0.50663 -0.41846 -0.40369 -0.39278 -0.39227 -0.37832 -0.36342 -0.31068 -0.30844 -0.30669 -0.30445 -0.30308 -0.26806 -0.26646 0.01608 0.05662 0.07026 0.07499 0.09721 0.11452 0.12162 0.12692 0.13251 0.15159 0.15594 0.16560 0.17402 0.18099 0.18783 0.18981 0.20740 0.20960 0.23154 0.23787 0.24296 0.25266 0.25812 0.26635 0.27108 0.28174 0.28642 0.29975 0.32037 0.32918 0.37753 0.38514 0.44076 0.45451 0.48245 0.51620 0.52125 0.53446 0.54409 0.57040 0.58258 0.60650 0.61415 0.63169 0.65574 0.65889 0.91640 0.94934 0.96235 0.97553 0.99483 1.01941 1.02259 1.03621 1.04678 1.05485 1.06768 1.08145 1.09418 1.09787 1.10242 1.12226 1.14415 1.16762 1.25216 1.25357 1.27716 1.28105 1.29398 1.31710 1.33398 1.34861 1.38378 1.39060 1.42297 1.43437 1.46705 1.49458 1.50863 1.52662 1.53461 1.55141 1.59472 1.60826 1.62357 1.66002 1.69710 1.71379 1.73453 1.76981 1.78345 1.80893 1.96250 2.04121 2.05339 2.07769 2.08990 2.22609 2.29618 2.30467 2.34948 2.38434 2.45939 2.58079 2.59451 2.60618 2.63992 2.69632 2.72217 2.73331 2.75989 2.76863 2.80274 2.82709 3.00038 3.05935 3.09206 3.09934 3.11301 3.12552 3.13402 3.14472 3.15671 3.16251 3.17087 3.19463 3.26947 3.27218 3.30971 3.32519 3.33544 3.35452 3.39039 3.67398 3.71061 3.74149 3.75414 3.78797 3.89781 3.91600 3.92333 3.93866 3.95203 3.96034 4.96137 5.01329 5.02144 5.04937 5.05509 5.09500 5.12782 5.32693 5.38066 5.39234 5.40379 5.46820 5.58912 5.67339 5.69953 5.72491 5.72979 5.78575 49.89013 49.90214 49.90709 49.92940 49.94366 50.01416 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 -1.141466 0.437782 0.300097 0.386269 0.430030 0.433825 -0.812647 0.401050 -0.772084 0.303376 0.384465 0.307674 -0.771307 0.297148 -0.778576 0.385108 -0.790745 -1.00000 2.21947737e-01 -2.22011853e+00 1.36751175e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5641 -5.6430 3.4759 6.6515 -47.3472 -58.4685 -56.9529 1.5008 -11.4049 1.2374 6.9090 -4.2123 -2.6967 1.5008 -11.4049 1.2374 26.2108 -51.4155 3.6921 12.2979 -25.5306 19.0651 -15.2135 3.4011 1.9464 1.1342 -505.6569 -523.2575 -409.5598 -10.4196 -69.0485 19.3981 10.8460 -21.1543 18.3566 -218.7255 -178.2300 -159.7412 -8.2996 -30.1142 3.9407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4022498 3.564E-9 4.804E-5 0.9575177,0.450027,-1.4075447,3.6280514,-5.5470034,-6.9723063 C01 [X(H11O6)] 1.546371 -0.4654413 2.0592175 0.000007890 -0.000074262 0.000028928 0.000048511 -0.000015900 -0.000056349 -0.000030458 -0.000023186 0.000014037 -0.000062595 -0.000051302 0.000015891 0.000021840 0.000094761 0.000006748 -0.000096204 0.000074119 0.000085259 0.000030728 0.000000222 0.000003738 -0.000052938 0.000020819 -0.000029908 -0.000006086 0.000036402 0.000003546 0.000009901 -0.000019207 -0.000005202 0.000019120 0.000072070 0.000030666 0.000078694 -0.000045059 0.000043145 0.000014188 -0.000087171 0.000002823 -0.000008922 0.000005924 -0.000002545 0.000088622 -0.000053512 -0.000030437 -0.000073759 0.000015556 0.000008187 0.000011468 0.000049725 -0.000118528 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:1.4841,-.7166,.2904;.568,-.0589,1.4202;2.3152,-1.0884,.605;-.1139,1.7592,-.7009;.3577,-1.7953,.0113;1.5893,.4821,-.7421;-2.2155,-.4925,-1.1797;-1.6058,-1.1817,-.8399;-.0789,.4083,2.0458;-.7533,-.2524,2.2442;-1.8181,.3482,-.8761;2.1653,1.8996,-1.123;-.4237,-2.4111,-.1919;-.7605,-2.6811,.6708;-.9504,1.861,-.1973;-.7381,1.4378,.6621;1.5074,1.2513,-1.4001; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization acidity/ CONF48 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:1.4841,-.7166,.2904;.568,-.0589,1.4202;2.3152,-1.0884,.605;-.1139,1.7592,-.7009;.3577,-1.7953,.0113;1.5893,.4821,-.7421;-2.2155,-.4925,-1.1797;-1.6058,-1.1817,-.8399;-.0789,.4083,2.0458;-.7533,-.2524,2.2442;-1.8181,.3482,-.8761;2.1653,1.8996,-1.123;-.4237,-2.4111,-.1919;-.7605,-2.6811,.6708;-.9504,1.861,-.1973;-.7381,1.4378,.6621;1.5074,1.2513,-1.4001; Optimization acidity/ CONF48 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/CONF48/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 4 5 6 7 7 8 9 9 11 12 13 15 2 3 5 6 9 15 17 13 17 8 11 13 10 16 15 17 14 16 1.5964 0.9633 1.5844 1.5856 1.014 0.9817 1.8373 1.0155 1.0156 0.9809 0.9781 1.8245 0.9647 1.8464 1.8714 0.9643 0.9646 0.9812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 5 8 2 2 10 5 5 8 4 4 11 9 4 4 6 1 1 1 1 1 1 7 9 9 9 13 13 13 15 15 15 16 17 17 17 3 5 6 5 6 6 11 10 16 16 8 14 14 11 16 16 15 6 12 12 115.0193 89.8372 100.8073 114.0863 116.5689 116.5633 104.1174 104.9135 91.2808 106.641 99.2643 105.0375 106.2603 97.189 102.7215 93.9793 166.9408 91.9449 107.8703 105.5404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 15 1 1 7 7 1 15 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 17 13 17 13 15 9 17 13 17 13 15 4 2 10 7 2 1 4 2 10 7 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.7128 177.4784 171.8773 177.9218 175.0586 177.49 177.1412 174.8967 177.7196 181.0729 182.069 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 5 5 6 6 2 2 3 3 6 6 2 2 3 3 5 5 11 11 8 8 11 11 16 16 2 10 4 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 9 9 15 15 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 13 13 15 15 17 17 17 17 16 16 16 16 10 16 10 16 10 16 8 14 8 14 8 14 4 12 4 12 4 12 5 14 4 16 6 12 6 12 15 15 9 9 -100.1023 153.4269 16.8657 -89.6051 133.6323 27.1615 66.5452 -42.2244 -175.9897 75.2407 -34.8085 -143.5781 -26.601 81.4073 -152.2567 -44.2485 67.2082 175.2164 -15.8918 92.6189 62.7945 -40.3135 -70.2506 -175.8615 24.158 -81.453 3.9223 -102.0612 -29.3484 68.9487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00059 0.00086 0.00143 0.00170 0.00254 0.00358 0.00468 0.00527 0.00595 0.00696 0.00855 0.00910 0.00991 0.01133 0.01151 0.01331 0.01445 0.01559 0.01612 0.01702 0.01757 0.01812 0.02200 0.02406 0.02573 0.02693 0.02873 0.03064 0.05888 0.06505 0.07581 0.07830 0.09045 0.35223 0.35855 0.36628 0.43279 0.44089 0.45412 0.46716 0.52726 0.52744 0.52831 0.52854 Angle between quadratic step and forces= 78.14 degrees. 1 2 3 0.00915304 0.00007689 0.00000002 0.00012599 0.00001936 0.00001936 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.01668 1.82032 2.99405 2.99626 1.91609 1.85508 3.47195 1.91902 1.91915 1.85360 1.84840 3.44782 1.82296 3.48918 3.53647 1.82217 1.82282 1.85411 2.00747 1.56795 1.75942 1.99118 2.03451 2.03441 1.81719 1.83109 1.59315 1.86124 1.73249 1.83325 1.85459 1.69627 1.79283 1.64025 2.91367 1.60474 1.88269 1.84203 3.02822 2.92714 3.09758 2.99982 3.10532 3.05535 3.09778 3.09170 3.05252 3.10179 3.16032 3.17770 -1.74711 2.67780 0.29436 -1.56390 2.33232 0.47406 1.16143 -0.73696 -3.07160 1.31320 -0.60752 -2.50591 -0.46427 1.42083 -2.65738 -0.77228 1.17300 3.05810 -0.27736 1.61650 1.09597 -0.70360 -1.22610 -3.06936 0.42164 -1.42162 0.06846 -1.78130 -0.51223 1.20338 -0.00006 -0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00000 -0.00005 0.00003 0.00000 -0.00002 -0.00000 0.00001 -0.00004 -0.00000 0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00004 -0.00008 0.00004 -0.00003 0.00001 0.00002 0.00003 0.00005 -0.00002 -0.00000 -0.00002 0.00002 0.00003 0.00008 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00000 0.00005 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00357 -0.00001 -0.00244 0.00251 0.00074 -0.00035 0.00362 0.00055 -0.00041 -0.00031 0.00045 0.00508 -0.00003 -0.00171 -0.00891 0.00008 -0.00001 0.00004 -0.00321 0.00466 -0.00600 -0.00219 0.00005 0.00632 -0.00012 0.00012 0.00033 0.01092 -0.00182 -0.00009 -0.00161 0.00415 0.00013 0.00523 -0.00316 -0.00434 0.00525 -0.00105 0.00046 -0.00016 0.00250 0.00228 -0.00399 0.00114 0.00076 0.00093 0.00217 0.00191 0.00021 -0.00130 0.02173 0.01021 0.02114 0.00962 0.02799 0.01647 0.00475 0.00655 0.00327 0.00507 0.00833 0.01012 -0.01410 -0.00960 -0.00560 -0.00111 -0.00976 -0.00526 -0.00613 -0.00779 0.00383 0.00267 0.00376 0.00615 0.00955 0.01194 -0.04169 -0.04312 0.02904 0.03457 -0.00356 -0.00001 -0.00245 0.00251 0.00075 -0.00035 0.00362 0.00055 -0.00041 -0.00030 0.00045 0.00509 -0.00003 -0.00172 -0.00892 0.00008 -0.00001 0.00003 -0.00321 0.00468 -0.00603 -0.00219 0.00003 0.00632 -0.00013 0.00013 0.00028 0.01090 -0.00182 -0.00011 -0.00160 0.00416 0.00010 0.00519 -0.00324 -0.00437 0.00525 -0.00105 0.00042 -0.00017 0.00248 0.00230 -0.00400 0.00111 0.00077 0.00095 0.00216 0.00186 0.00019 -0.00131 0.02174 0.01024 0.02115 0.00965 0.02799 0.01649 0.00476 0.00655 0.00329 0.00508 0.00833 0.01012 -0.01408 -0.00959 -0.00558 -0.00109 -0.00976 -0.00527 -0.00611 -0.00778 0.00385 0.00269 0.00376 0.00617 0.00951 0.01192 -0.04168 -0.04311 0.02903 0.03457 3.01312 1.82031 2.99161 2.99877 1.91684 1.85473 3.47558 1.91957 1.91874 1.85330 1.84885 3.45291 1.82293 3.48746 3.52755 1.82225 1.82281 1.85415 2.00426 1.57263 1.75339 1.98899 2.03454 2.04074 1.81706 1.83121 1.59343 1.87214 1.73067 1.83314 1.85299 1.70042 1.79293 1.64543 2.91043 1.60038 1.88794 1.84098 3.02864 2.92697 3.10006 3.00212 3.10133 3.05646 3.09855 3.09264 3.05468 3.10365 3.16051 3.17640 -1.72537 2.68804 0.31552 -1.55425 2.36031 0.49055 1.16619 -0.73040 -3.06831 1.31828 -0.59919 -2.49579 -0.47836 1.41123 -2.66296 -0.77338 1.16324 3.05283 -0.28347 1.60873 1.09982 -0.70091 -1.22234 -3.06319 0.43114 -1.40970 0.02678 -1.82442 -0.48319 1.23795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000026 0.037374 0.009180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.319791e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.8316443575 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) -0.0145651941 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.596360 0.000000 0.963273 2.185623 0.000000 3.108970 2.875690 3.964152 0.000000 1.584385 2.245944 2.164229 3.655647 0.000000 1.585552 2.451845 2.192745 2.129231 2.696484 0.000000 3.987268 3.833436 4.905825 3.116971 3.120431 3.951923 0.000000 3.322916 3.330843 4.179830 3.300568 2.226348 3.603728 0.980884 0.000000 2.605738 1.013953 3.169770 3.061106 3.030743 3.249755 3.972374 3.631356 0.000000 3.006466 1.569124 3.577883 3.623300 2.932670 3.865899 3.730700 3.331954 0.964669 0.000000 3.660473 3.336541 4.619681 2.219385 3.180589 3.412663 0.978132 1.544962 3.400879 3.351217 0.000000 3.050516 3.585354 3.454879 2.322209 4.266803 1.576670 4.991575 4.878055 4.159500 4.948378 4.281905 0.000000 2.596933 3.019172 3.144277 4.212655 1.015502 3.567366 2.804878 1.824506 3.615945 3.271557 3.166428 5.113897 0.000000 3.007053 3.033535 3.464241 4.692025 1.571617 4.186135 3.214183 2.290159 3.449518 2.893801 3.561982 5.723619 0.964596 0.000000 3.578914 2.933942 4.472869 0.981665 3.888828 2.940808 2.846771 3.178113 2.810929 3.235084 1.871418 3.250521 4.304459 4.628143 0.000000 3.117358 2.126255 3.963270 1.533145 3.475234 2.881333 3.049681 3.141771 1.846393 2.315147 2.172490 3.439376 3.955052 4.118939 0.981155 0.000000 2.594420 3.248640 3.185498 1.837279 3.549053 1.015569 4.116946 3.990706 3.886074 4.544530 3.485554 0.964252 4.313105 4.989575 2.803459 3.054483 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:.1755,-1.7051,-.2725;.1838,-1.0733,1.1935;.2537,-2.6647,-.3029;1.566,1.072,-.1319;-1.2996,-1.1693,-.4901;1.3395,-.8765,-.9599;-1.3944,1.9489,-.5589;-1.703,1.0181,-.5843;.2058,-.5631,2.0695;-.7193,-.382,2.2747;-.4959,1.892,-.1767;2.8781,-.5707,-1.1179;-2.2085,-.7346,-.6169;-2.6801,-.8951,.2092;1.1881,1.617,.5919;.8644,.9409,1.225;2.0101,-.2245,-1.3556; 1.6371683 1.4419328 1.2455499 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= 3.23D-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 -458.402249775442 -458.402249775 1 4.568480111300e+02 -1.673075743314e+03 4.690020095313e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. 5144 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343715. 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= 3.03D+01 1.55D+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= 1.05D+00 1.57D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.02D-02 1.58D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 2.92D-05 7.67D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 5.87D-08 2.98D-05. 31 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 5.67D-11 8.15D-07. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 3.81D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 290 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.125 1.123 70.577 -2.657 1.212 69.636 67.979 0.675 64.653 -2.681 0.826 63.010 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1287.900S Tue Jul 18 13:30:27 2023 -19.10566 -19.10508 -19.10426 -19.10413 -19.09815 -19.05625 -1.00423 -0.99286 -0.98890 -0.98649 -0.97704 -0.90990 -0.51796 -0.51549 -0.51162 -0.50837 -0.50663 -0.41846 -0.40369 -0.39278 -0.39227 -0.37832 -0.36342 -0.31068 -0.30844 -0.30669 -0.30445 -0.30308 -0.26806 -0.26646 0.01608 0.05662 0.07026 0.07499 0.09721 0.11452 0.12162 0.12692 0.13251 0.15159 0.15594 0.16560 0.17402 0.18099 0.18783 0.18981 0.20740 0.20960 0.23154 0.23787 0.24296 0.25266 0.25812 0.26635 0.27108 0.28174 0.28642 0.29975 0.32037 0.32918 0.37753 0.38514 0.44076 0.45451 0.48245 0.51620 0.52125 0.53446 0.54409 0.57040 0.58258 0.60650 0.61415 0.63169 0.65574 0.65889 0.91640 0.94934 0.96235 0.97553 0.99483 1.01941 1.02259 1.03621 1.04678 1.05485 1.06768 1.08145 1.09418 1.09787 1.10242 1.12226 1.14415 1.16762 1.25216 1.25357 1.27716 1.28105 1.29398 1.31710 1.33398 1.34861 1.38378 1.39060 1.42297 1.43437 1.46705 1.49458 1.50863 1.52662 1.53461 1.55141 1.59472 1.60826 1.62357 1.66002 1.69710 1.71379 1.73453 1.76981 1.78345 1.80893 1.96250 2.04121 2.05339 2.07769 2.08990 2.22609 2.29618 2.30467 2.34948 2.38434 2.45939 2.58079 2.59451 2.60618 2.63992 2.69632 2.72217 2.73331 2.75989 2.76863 2.80274 2.82709 3.00038 3.05935 3.09206 3.09934 3.11301 3.12552 3.13402 3.14472 3.15671 3.16251 3.17087 3.19463 3.26947 3.27218 3.30971 3.32519 3.33544 3.35452 3.39039 3.67398 3.71061 3.74149 3.75414 3.78797 3.89781 3.91600 3.92333 3.93866 3.95203 3.96034 4.96137 5.01329 5.02144 5.04937 5.05509 5.09500 5.12782 5.32693 5.38066 5.39234 5.40379 5.46820 5.58912 5.67339 5.69953 5.72491 5.72979 5.78575 49.89013 49.90214 49.90709 49.92940 49.94366 50.01416 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 -1.141466 0.437782 0.300097 0.386269 0.430030 0.433825 -0.812647 0.401050 -0.772083 0.303376 0.384465 0.307674 -0.771307 0.297148 -0.778576 0.385108 -0.790745 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.841369 -0.027132 -0.030925 -0.044130 -0.007199 -0.049245 -1.00000 2.21947686e-01 -2.22011853e+00 1.36751168e+00 7.41252976e+01 1.12280297e+00 7.05768146e+01 -2.65723276e+00 1.21201719e+00 6.96364287e+01 -15.6623 0.0011 0.0012 0.0012 12.4426 16.8082 34.6417 37.5298 49.3214 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 33.5898 35.5137 49.0359 70.7873 97.6965 178.9533 184.6859 201.8789 222.3680 228.3605 237.1516 247.8323 264.9219 278.3353 294.9542 364.3514 423.3318 525.8885 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0.646585e+00 -0.189374 -0.436050 16 0.501596e+00 -0.299646 -0.689960 17 0.413720e+00 -0.383293 -0.882565 18 0.305275e+00 -0.515309 -1.186544 19 0.291599e+00 -0.535214 -1.232377 20 0.280298e+00 -0.552380 -1.271902 21 0.276448e+00 -0.558387 -1.285733 22 0.262798e+00 -0.580379 -1.336371 23 0.251280e+00 -0.599842 -1.381187 0.245347e+06 5.389780 12.410427 1 0.668277e+01 0.824956 1.899532 2 0.634934e+01 0.802729 1.848351 3 0.474567e+01 0.676298 1.557234 4 0.345584e+01 0.538553 1.240064 5 0.266025e+01 0.424922 0.978420 6 0.172907e+01 0.237812 0.547582 7 0.169534e+01 0.229257 0.527885 8 0.160641e+01 0.205856 0.474000 9 0.151965e+01 0.181744 0.418481 10 0.149747e+01 0.175359 0.403778 11 0.146716e+01 0.166476 0.383326 12 0.143351e+01 0.156402 0.360129 13 0.138595e+01 0.141748 0.326387 14 0.135322e+01 0.131367 0.302485 15 0.131736e+01 0.119704 0.275628 16 0.120824e+01 0.082152 0.189162 17 0.114897e+01 0.060309 0.138868 18 0.108583e+01 0.035760 0.082341 19 0.107882e+01 0.032948 0.075866 20 0.107321e+01 0.030684 0.070652 21 0.107133e+01 0.029925 0.068905 22 0.106486e+01 0.027291 0.062840 23 0.105959e+01 0.025138 0.057883 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.506137e+06 5.704268 13.134563 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5641 -5.6430 3.4759 6.6515 -47.3472 -58.4685 -56.9529 1.5008 -11.4049 1.2374 6.9090 -4.2123 -2.6967 1.5008 -11.4049 1.2374 26.2108 -51.4155 3.6921 12.2979 -25.5306 19.0651 -15.2135 3.4011 1.9464 1.1342 -505.6570 -523.2575 -409.5598 -10.4196 -69.0485 19.3981 10.8460 -21.1543 18.3566 -218.7255 -178.2300 -159.7412 -8.2996 -30.1142 3.9407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4022498 1.228E-9 4.804E-5 0.1315037 0.1457289 -458.2565208 -458.2555766 -458.3114727 0.9575169,0.4500267,-1.4075435,3.6280517,-5.5470035,-6.9723061 C01 [X(H11O6)] 1.546371 -0.4654413 2.0592174 -1.3078664 -0.2073196 0.2174603 -0.208387 -1.5712743 0.0045852 0.2309193 0.0067431 -1.4256817 0.8761103 -0.3355705 -0.4858218 -0.3080582 0.5126871 0.2860231 -0.4561592 0.2977196 0.8714648 0.158887 0.0815376 -0.0649666 0.0829758 0.3148986 0.0454175 -0.0690824 0.0466669 0.33779 0.7950621 -0.0672252 -0.2028249 -0.0439094 0.4295505 0.0429293 -0.2548134 0.0656087 0.5038932 1.0822594 0.5778536 0.1324701 0.5509311 0.8636926 0.127659 0.1022278 0.1166923 0.3355785 0.3327046 -0.0184973 -0.050518 -0.0043755 1.107872 -0.5771018 -0.0663428 -0.5781952 0.8264673 -0.9510008 0.0526404 0.0126003 0.0464533 -1.2169832 0.0187921 0.0070621 0.0268736 -0.9630988 0.5700544 -0.2267682 0.0710052 -0.2922875 0.6835341 -0.1709079 0.0800267 -0.1442629 0.4831918 -1.1174482 0.2914494 0.1911996 0.3194249 -0.8456641 -0.0320359 0.1789515 -0.0265984 -1.3081622 0.3584423 -0.033018 0.0307152 -0.089745 0.2711757 0.0059808 0.012819 -0.0311828 0.4143013 0.4544994 0.1510578 0.016125 0.2147337 0.7601679 0.1550084 0.022916 0.1161034 0.4603516 0.3202044 -0.0757759 -0.0655942 -0.0282897 0.3618476 0.0084182 -0.0962332 -0.0369603 0.3573051 -1.3511057 -0.1964575 -0.1090952 -0.151605 -1.2822888 0.0057233 -0.1512881 -0.0119149 -0.6631598 0.3850225 -0.0224224 -0.0292884 -0.0280615 0.4111409 -0.0097185 0.0319289 0.0307075 0.2372969 -1.042368 -0.0935867 0.0505847 -0.0840473 -1.1342951 -0.0068444 0.0509936 -0.0098985 -1.1218999 0.3857256 -0.0277435 0.0687489 -0.0647237 0.5750911 -0.2103453 0.1310859 -0.2210141 0.7507454 -0.9491829 0.149846 0.2171999 0.088971 -1.2411527 0.3064168 0.2449885 0.352912 -1.0963833 71.7820874|0.9758992|73.1260749|-2.1447327|-2.5186239|69.4303785 0.000007894 -0.000074269 0.000028930 0.000048506 -0.000015901 -0.000056345 -0.000030459 -0.000023186 0.000014037 -0.000062585 -0.000051304 0.000015882 0.000021831 0.000094754 0.000006746 -0.000096202 0.000074144 0.000085235 0.000030728 0.000000219 0.000003744 -0.000052942 0.000020823 -0.000029913 -0.000006099 0.000036386 0.000003547 0.000009917 -0.000019188 -0.000005207 0.000019123 0.000072069 0.000030665 0.000078686 -0.000045072 0.000043139 0.000014195 -0.000087165 0.000002826 -0.000008920 0.000005925 -0.000002546 0.000088607 -0.000053497 -0.000030448 -0.000073753 0.000015543 0.000008207 0.000011474 0.000049719 -0.000118501 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:1.4841,-.7166,.2904;.568,-.0589,1.4202;2.3152,-1.0884,.605;-.1139,1.7592,-.7009;.3577,-1.7953,.0113;1.5893,.4821,-.7421;-2.2155,-.4925,-1.1797;-1.6058,-1.1817,-.8399;-.0789,.4083,2.0458;-.7533,-.2524,2.2442;-1.8181,.3482,-.8761;2.1653,1.8996,-1.123;-.4237,-2.4111,-.1919;-.7605,-2.6811,.6708;-.9504,1.861,-.1973;-.7381,1.4378,.6621;1.5074,1.2513,-1.4001; 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:1.4841,-.7166,.2904;.568,-.0589,1.4202;2.3152,-1.0884,.605;-.1139,1.7592,-.7009;.3577,-1.7953,.0113;1.5893,.4821,-.7421;-2.2155,-.4925,-1.1797;-1.6058,-1.1817,-.8399;-.0789,.4083,2.0458;-.7533,-.2524,2.2442;-1.8181,.3482,-.8761;2.1653,1.8996,-1.123;-.4237,-2.4111,-.1919;-.7605,-2.6811,.6708;-.9504,1.861,-.1973;-.7381,1.4378,.6621;1.5074,1.2513,-1.4001; 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/ CONF48 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 30 288.8316443575 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) -0.0145651941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.596360 0.000000 0.963273 2.185623 0.000000 3.108970 2.875690 3.964152 0.000000 1.584385 2.245944 2.164229 3.655647 0.000000 1.585552 2.451845 2.192745 2.129231 2.696484 0.000000 3.987268 3.833436 4.905825 3.116971 3.120431 3.951923 0.000000 3.322916 3.330843 4.179830 3.300568 2.226348 3.603728 0.980884 0.000000 2.605738 1.013953 3.169770 3.061106 3.030743 3.249755 3.972374 3.631356 0.000000 3.006466 1.569124 3.577883 3.623300 2.932670 3.865899 3.730700 3.331954 0.964669 0.000000 3.660473 3.336541 4.619681 2.219385 3.180589 3.412663 0.978132 1.544962 3.400879 3.351217 0.000000 3.050516 3.585354 3.454879 2.322209 4.266803 1.576670 4.991575 4.878055 4.159500 4.948378 4.281905 0.000000 2.596933 3.019172 3.144277 4.212655 1.015502 3.567366 2.804878 1.824506 3.615945 3.271557 3.166428 5.113897 0.000000 3.007053 3.033535 3.464241 4.692025 1.571617 4.186135 3.214183 2.290159 3.449518 2.893801 3.561982 5.723619 0.964596 0.000000 3.578914 2.933942 4.472869 0.981665 3.888828 2.940808 2.846771 3.178113 2.810929 3.235084 1.871418 3.250521 4.304459 4.628143 0.000000 3.117358 2.126255 3.963270 1.533145 3.475234 2.881333 3.049681 3.141771 1.846393 2.315147 2.172490 3.439376 3.955052 4.118939 0.981155 0.000000 2.594420 3.248640 3.185498 1.837279 3.549053 1.015569 4.116946 3.990706 3.886074 4.544530 3.485554 0.964252 4.313105 4.989575 2.803459 3.054483 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:.1755,-1.7051,-.2725;.1838,-1.0733,1.1935;.2537,-2.6647,-.3029;1.566,1.072,-.1319;-1.2996,-1.1693,-.4901;1.3395,-.8765,-.9599;-1.3944,1.9489,-.5589;-1.703,1.0181,-.5843;.2058,-.5631,2.0695;-.7193,-.382,2.2747;-.4959,1.892,-.1767;2.8781,-.5707,-1.1179;-2.2085,-.7346,-.6169;-2.6801,-.8951,.2092;1.1881,1.617,.5919;.8644,.9409,1.225;2.0101,-.2245,-1.3556; 1.6371683 1.4419328 1.2455499 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= 3.23D-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 -458.402249775441 -458.402249775 1 4.568480132264e+02 -1.673075744121e+03 4.690020082416e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT39.900S Tue Jul 18 13:30:32 2023 -19.10566 -19.10508 -19.10426 -19.10413 -19.09815 -19.05625 -1.00423 -0.99286 -0.98890 -0.98649 -0.97704 -0.90990 -0.51796 -0.51549 -0.51162 -0.50837 -0.50663 -0.41846 -0.40369 -0.39278 -0.39227 -0.37832 -0.36342 -0.31068 -0.30844 -0.30669 -0.30445 -0.30308 -0.26806 -0.26646 0.01608 0.05662 0.07026 0.07499 0.09721 0.11452 0.12162 0.12692 0.13251 0.15159 0.15594 0.16560 0.17402 0.18099 0.18783 0.18981 0.20740 0.20960 0.23154 0.23787 0.24296 0.25266 0.25812 0.26635 0.27108 0.28174 0.28642 0.29975 0.32037 0.32918 0.37753 0.38514 0.44076 0.45451 0.48245 0.51620 0.52125 0.53446 0.54409 0.57040 0.58258 0.60650 0.61415 0.63169 0.65574 0.65889 0.91640 0.94934 0.96235 0.97553 0.99483 1.01941 1.02259 1.03621 1.04678 1.05485 1.06768 1.08145 1.09418 1.09787 1.10242 1.12226 1.14415 1.16762 1.25216 1.25357 1.27716 1.28105 1.29398 1.31710 1.33398 1.34861 1.38378 1.39060 1.42297 1.43437 1.46705 1.49458 1.50863 1.52662 1.53461 1.55141 1.59472 1.60826 1.62357 1.66002 1.69710 1.71379 1.73453 1.76981 1.78345 1.80893 1.96250 2.04121 2.05339 2.07769 2.08990 2.22609 2.29618 2.30467 2.34948 2.38434 2.45939 2.58079 2.59451 2.60618 2.63992 2.69632 2.72217 2.73331 2.75989 2.76863 2.80274 2.82709 3.00038 3.05935 3.09206 3.09934 3.11301 3.12552 3.13402 3.14472 3.15671 3.16251 3.17087 3.19463 3.26947 3.27218 3.30971 3.32519 3.33544 3.35452 3.39039 3.67398 3.71061 3.74149 3.75414 3.78797 3.89781 3.91600 3.92333 3.93866 3.95203 3.96034 4.96137 5.01329 5.02143 5.04937 5.05509 5.09500 5.12782 5.32693 5.38066 5.39234 5.40379 5.46820 5.58912 5.67339 5.69953 5.72491 5.72979 5.78575 49.89013 49.90214 49.90709 49.92940 49.94366 50.01416 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 -1.141466 0.437782 0.300097 0.386269 0.430030 0.433825 -0.812647 0.401050 -0.772084 0.303376 0.384465 0.307674 -0.771307 0.297148 -0.778576 0.385108 -0.790745 -1.00000 0.5641 -5.6430 3.4759 6.6515 -47.3472 -58.4685 -56.9529 1.5008 -11.4049 1.2374 6.9090 -4.2123 -2.6967 1.5008 -11.4049 1.2374 26.2108 -51.4155 3.6921 12.2979 -25.5306 19.0651 -15.2135 3.4011 1.9464 1.1342 -505.6569 -523.2575 -409.5598 -10.4196 -69.0485 19.3981 10.8460 -21.1543 18.3566 -218.7255 -178.2300 -159.7412 -8.2996 -30.1142 3.9407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF48 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022498 RMSD=1.408e-09 Dipole=1.546371,-0.4654413,2.0592176 Quadrupole=0.9575177,0.4500271,-1.4075448,3.6280511,-5.5470032,-6.9723064 PG=C01 [X(H11O6)] 0 1.4841204334 -0.7165752926 0.2903804859 0 0.5680032664 -0.0589232417 1.4202423719 0 2.3151768239 -1.0883729878 0.6050341091 0 -0.1139456129 1.7591715224 -0.7008588537 0 0.3577155753 -1.7952790341 0.0113023155 0 1.5893109724 0.4821273003 -0.7421035073 0 -2.2154802048 -0.4924522907 -1.1796626428 0 -1.6058429258 -1.1816879778 -0.839913989 0 -0.0789284253 0.408251364 2.0458040168 0 -0.7533143915 -0.2523879705 2.2441601478 0 -1.8180880235 0.3481965097 -0.8761298643 0 2.1652591981 1.8995614431 -1.1229589236 0 -0.423748737 -2.4111312433 -0.1918820376 0 -0.7605317175 -2.6810622345 0.6707655176 0 -0.9504268877 1.8609817567 -0.197270839 0 -0.7381280545 1.4378062952 0.6620993665 0 1.5073971518 1.2513449053 -1.4001121704 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:1.4841,-.7166,.2904;.568,-.0589,1.4202;2.3152,-1.0884,.605;-.1139,1.7592,-.7009;.3577,-1.7953,.0113;1.5893,.4821,-.7421;-2.2155,-.4925,-1.1797;-1.6058,-1.1817,-.8399;-.0789,.4083,2.0458;-.7533,-.2524,2.2442;-1.8181,.3482,-.8761;2.1653,1.8996,-1.123;-.4237,-2.4111,-.1919;-.7605,-2.6811,.6708;-.9504,1.861,-.1973;-.7381,1.4378,.6621;1.5074,1.2513,-1.4001; 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/ CONF48 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 30 288.8316443575 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) -0.0145651941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.596360 0.000000 0.963273 2.185623 0.000000 3.108970 2.875690 3.964152 0.000000 1.584385 2.245944 2.164229 3.655647 0.000000 1.585552 2.451845 2.192745 2.129231 2.696484 0.000000 3.987268 3.833436 4.905825 3.116971 3.120431 3.951923 0.000000 3.322916 3.330843 4.179830 3.300568 2.226348 3.603728 0.980884 0.000000 2.605738 1.013953 3.169770 3.061106 3.030743 3.249755 3.972374 3.631356 0.000000 3.006466 1.569124 3.577883 3.623300 2.932670 3.865899 3.730700 3.331954 0.964669 0.000000 3.660473 3.336541 4.619681 2.219385 3.180589 3.412663 0.978132 1.544962 3.400879 3.351217 0.000000 3.050516 3.585354 3.454879 2.322209 4.266803 1.576670 4.991575 4.878055 4.159500 4.948378 4.281905 0.000000 2.596933 3.019172 3.144277 4.212655 1.015502 3.567366 2.804878 1.824506 3.615945 3.271557 3.166428 5.113897 0.000000 3.007053 3.033535 3.464241 4.692025 1.571617 4.186135 3.214183 2.290159 3.449518 2.893801 3.561982 5.723619 0.964596 0.000000 3.578914 2.933942 4.472869 0.981665 3.888828 2.940808 2.846771 3.178113 2.810929 3.235084 1.871418 3.250521 4.304459 4.628143 0.000000 3.117358 2.126255 3.963270 1.533145 3.475234 2.881333 3.049681 3.141771 1.846393 2.315147 2.172490 3.439376 3.955052 4.118939 0.981155 0.000000 2.594420 3.248640 3.185498 1.837279 3.549053 1.015569 4.116946 3.990706 3.886074 4.544530 3.485554 0.964252 4.313105 4.989575 2.803459 3.054483 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:.1755,-1.7051,-.2725;.1838,-1.0733,1.1935;.2537,-2.6647,-.3029;1.566,1.072,-.1319;-1.2996,-1.1693,-.4901;1.3395,-.8765,-.9599;-1.3944,1.9489,-.5589;-1.703,1.0181,-.5843;.2058,-.5631,2.0695;-.7193,-.382,2.2747;-.4959,1.892,-.1767;2.8781,-.5707,-1.1179;-2.2085,-.7346,-.6169;-2.6801,-.8951,.2092;1.1881,1.617,.5919;.8644,.9409,1.225;2.0101,-.2245,-1.3556; 1.6371683 1.4419328 1.2455499 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= 3.23D-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 -458.402249775441 -458.402249775 1 4.568480132264e+02 -1.673075744121e+03 4.690020082416e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT275.600S Tue Jul 18 13:31:11 2023 -19.10566 -19.10508 -19.10426 -19.10413 -19.09815 -19.05625 -1.00423 -0.99286 -0.98890 -0.98649 -0.97704 -0.90990 -0.51796 -0.51549 -0.51162 -0.50837 -0.50663 -0.41846 -0.40369 -0.39278 -0.39227 -0.37832 -0.36342 -0.31068 -0.30844 -0.30669 -0.30445 -0.30308 -0.26806 -0.26646 0.01608 0.05662 0.07026 0.07499 0.09721 0.11452 0.12162 0.12692 0.13251 0.15159 0.15594 0.16560 0.17402 0.18099 0.18783 0.18981 0.20740 0.20960 0.23154 0.23787 0.24296 0.25266 0.25812 0.26635 0.27108 0.28174 0.28642 0.29975 0.32037 0.32918 0.37753 0.38514 0.44076 0.45451 0.48245 0.51620 0.52125 0.53446 0.54409 0.57040 0.58258 0.60650 0.61415 0.63169 0.65574 0.65889 0.91640 0.94934 0.96235 0.97553 0.99483 1.01941 1.02259 1.03621 1.04678 1.05485 1.06768 1.08145 1.09418 1.09787 1.10242 1.12226 1.14415 1.16762 1.25216 1.25357 1.27716 1.28105 1.29398 1.31710 1.33398 1.34861 1.38378 1.39060 1.42297 1.43437 1.46705 1.49458 1.50863 1.52662 1.53461 1.55141 1.59472 1.60826 1.62357 1.66002 1.69710 1.71379 1.73453 1.76981 1.78345 1.80893 1.96250 2.04121 2.05339 2.07769 2.08990 2.22609 2.29618 2.30467 2.34948 2.38434 2.45939 2.58079 2.59451 2.60618 2.63992 2.69632 2.72217 2.73331 2.75989 2.76863 2.80274 2.82709 3.00038 3.05935 3.09206 3.09934 3.11301 3.12552 3.13402 3.14472 3.15671 3.16251 3.17087 3.19463 3.26947 3.27218 3.30971 3.32519 3.33544 3.35452 3.39039 3.67398 3.71061 3.74149 3.75414 3.78797 3.89781 3.91600 3.92333 3.93866 3.95203 3.96034 4.96137 5.01329 5.02143 5.04937 5.05509 5.09500 5.12782 5.32693 5.38066 5.39234 5.40379 5.46820 5.58912 5.67339 5.69953 5.72491 5.72979 5.78575 49.89013 49.90214 49.90709 49.92940 49.94366 50.01416 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 -1.141466 0.437782 0.300097 0.386269 0.430030 0.433825 -0.812647 0.401050 -0.772084 0.303376 0.384465 0.307674 -0.771307 0.297148 -0.778576 0.385108 -0.790745 -1.00000 0.5641 -5.6430 3.4759 6.6515 -47.3472 -58.4685 -56.9529 1.5008 -11.4049 1.2374 6.9090 -4.2123 -2.6967 1.5008 -11.4049 1.2374 26.2108 -51.4155 3.6921 12.2979 -25.5306 19.0651 -15.2135 3.4011 1.9464 1.1342 -505.6569 -523.2575 -409.5598 -10.4196 -69.0485 19.3981 10.8460 -21.1543 18.3566 -218.7255 -178.2300 -159.7412 -8.2996 -30.1142 3.9407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF48 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022498 RMSD=1.408e-09 Dipole=1.546371,-0.4654413,2.0592176 Quadrupole=0.9575177,0.4500271,-1.4075448,3.6280511,-5.5470032,-6.9723064 PG=C01 [X(H11O6)] 0 1.4841204334 -0.7165752926 0.2903804859 0 0.5680032664 -0.0589232417 1.4202423719 0 2.3151768239 -1.0883729878 0.6050341091 0 -0.1139456129 1.7591715224 -0.7008588537 0 0.3577155753 -1.7952790341 0.0113023155 0 1.5893109724 0.4821273003 -0.7421035073 0 -2.2154802048 -0.4924522907 -1.1796626428 0 -1.6058429258 -1.1816879778 -0.839913989 0 -0.0789284253 0.408251364 2.0458040168 0 -0.7533143915 -0.2523879705 2.2441601478 0 -1.8180880235 0.3481965097 -0.8761298643 0 2.1652591981 1.8995614431 -1.1229589236 0 -0.423748737 -2.4111312433 -0.1918820376 0 -0.7605317175 -2.6810622345 0.6707655176 0 -0.9504268877 1.8609817567 -0.197270839 0 -0.7381280545 1.4378062952 0.6620993665 0 1.5073971518 1.2513449053 -1.4001121704 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:1.4841,-.7166,.2904;.568,-.0589,1.4202;2.3152,-1.0884,.605;-.1139,1.7592,-.7009;.3577,-1.7953,.0113;1.5893,.4821,-.7421;-2.2155,-.4925,-1.1797;-1.6058,-1.1817,-.8399;-.0789,.4083,2.0458;-.7533,-.2524,2.2442;-1.8181,.3482,-.8761;2.1653,1.8996,-1.123;-.4237,-2.4111,-.1919;-.7605,-2.6811,.6708;-.9504,1.861,-.1973;-.7381,1.4378,.6621;1.5074,1.2513,-1.4001; 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/ CONF48 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 30 288.8316443575 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) -0.0145651941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.596360 0.000000 0.963273 2.185623 0.000000 3.108970 2.875690 3.964152 0.000000 1.584385 2.245944 2.164229 3.655647 0.000000 1.585552 2.451845 2.192745 2.129231 2.696484 0.000000 3.987268 3.833436 4.905825 3.116971 3.120431 3.951923 0.000000 3.322916 3.330843 4.179830 3.300568 2.226348 3.603728 0.980884 0.000000 2.605738 1.013953 3.169770 3.061106 3.030743 3.249755 3.972374 3.631356 0.000000 3.006466 1.569124 3.577883 3.623300 2.932670 3.865899 3.730700 3.331954 0.964669 0.000000 3.660473 3.336541 4.619681 2.219385 3.180589 3.412663 0.978132 1.544962 3.400879 3.351217 0.000000 3.050516 3.585354 3.454879 2.322209 4.266803 1.576670 4.991575 4.878055 4.159500 4.948378 4.281905 0.000000 2.596933 3.019172 3.144277 4.212655 1.015502 3.567366 2.804878 1.824506 3.615945 3.271557 3.166428 5.113897 0.000000 3.007053 3.033535 3.464241 4.692025 1.571617 4.186135 3.214183 2.290159 3.449518 2.893801 3.561982 5.723619 0.964596 0.000000 3.578914 2.933942 4.472869 0.981665 3.888828 2.940808 2.846771 3.178113 2.810929 3.235084 1.871418 3.250521 4.304459 4.628143 0.000000 3.117358 2.126255 3.963270 1.533145 3.475234 2.881333 3.049681 3.141771 1.846393 2.315147 2.172490 3.439376 3.955052 4.118939 0.981155 0.000000 2.594420 3.248640 3.185498 1.837279 3.549053 1.015569 4.116946 3.990706 3.886074 4.544530 3.485554 0.964252 4.313105 4.989575 2.803459 3.054483 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:.1755,-1.7051,-.2725;.1838,-1.0733,1.1935;.2537,-2.6647,-.3029;1.566,1.072,-.1319;-1.2996,-1.1693,-.4901;1.3395,-.8765,-.9599;-1.3944,1.9489,-.5589;-1.703,1.0181,-.5843;.2058,-.5631,2.0695;-.7193,-.382,2.2747;-.4959,1.892,-.1767;2.8781,-.5707,-1.1179;-2.2085,-.7346,-.6169;-2.6801,-.8951,.2092;1.1881,1.617,.5919;.8644,.9409,1.225;2.0101,-.2245,-1.3556; 1.6371683 1.4419328 1.2455499 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= 2.03D-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 -458.406358290177 -458.417991857831 -0.011633567654 -458.418051529757 -0.000059671926 -458.418064531611 -0.000013001854 -458.418071567957 -0.000007036346 -458.418071617136 -0.000000049179 -458.418071621688 -0.000000004552 -458.418071622151 -0.000000000463 -458.418071622157 -0.000000000006 -458.418071622 9 4.568021994217e+02 -1.673234587879e+03 4.691908439571e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT449.700S Tue Jul 18 13:32:08 2023 -19.10542 -19.10476 -19.10402 -19.10394 -19.09813 -19.05604 -1.00299 -0.99169 -0.98767 -0.98531 -0.97581 -0.90912 -0.51670 -0.51418 -0.51041 -0.50717 -0.50541 -0.41815 -0.40379 -0.39296 -0.39257 -0.37850 -0.36336 -0.31086 -0.30870 -0.30684 -0.30454 -0.30347 -0.26801 -0.26615 0.01507 0.05487 0.06833 0.07378 0.09546 0.11285 0.12080 0.12589 0.13123 0.15062 0.15457 0.16419 0.17201 0.17908 0.18452 0.18768 0.20479 0.20682 0.22755 0.23613 0.23751 0.25068 0.25449 0.26258 0.26393 0.27767 0.28274 0.29702 0.31619 0.32523 0.36188 0.37114 0.41158 0.43944 0.45378 0.48683 0.50112 0.51158 0.52374 0.52599 0.54283 0.55811 0.56788 0.58562 0.59714 0.60116 0.61945 0.62972 0.64661 0.66192 0.66745 0.69040 0.70854 0.72221 0.73864 0.76304 0.78000 0.79357 0.80215 0.81677 0.83518 0.84876 0.86532 0.88755 0.89496 0.90157 0.91412 0.92992 0.94249 0.94773 0.95731 0.97379 0.97651 0.98519 1.00624 1.00973 1.02368 1.03457 1.03829 1.04390 1.05966 1.07350 1.07931 1.09974 1.10609 1.11118 1.13304 1.15317 1.16499 1.18298 1.19103 1.21708 1.21808 1.23851 1.25704 1.27803 1.28704 1.30810 1.33020 1.36220 1.36756 1.38972 1.39644 1.42323 1.46552 1.47161 1.48890 1.51371 1.53892 1.55453 1.57426 1.58884 1.59473 1.61287 1.62064 1.62674 1.65178 1.68601 1.72358 1.74440 1.76224 1.87271 1.90820 1.94301 1.99914 2.04378 2.17212 2.21482 2.22633 2.24434 2.26899 2.37153 2.46757 2.70826 2.72811 2.74731 2.75029 2.76437 2.78669 2.82365 2.84949 2.88668 2.91395 2.93251 3.09444 3.12108 3.14178 3.16132 3.16677 3.19659 3.22609 3.24793 3.26683 3.28784 3.30157 3.30981 3.34242 3.37732 3.39080 3.40936 3.42992 3.44234 3.45396 3.47326 3.48440 3.49150 3.50098 3.54028 3.55492 3.57463 3.60428 3.62279 3.65995 3.73582 3.80342 3.88380 3.90580 3.95877 3.96685 4.02764 4.04006 4.06064 4.09344 4.12288 4.13636 4.15600 4.16866 4.20986 4.22243 4.24096 4.24708 4.28045 4.33828 4.34028 4.37722 4.42505 4.65597 4.66666 4.67665 4.75340 4.77657 4.78504 4.88338 4.91227 4.92082 4.93567 4.95759 5.01393 5.02364 5.03116 5.03808 5.04796 5.06811 5.13791 5.14442 5.16898 5.20249 5.22682 5.23417 5.23857 5.25103 5.27766 5.28383 5.30649 5.31760 5.31980 5.32605 5.34748 5.36177 5.36572 5.38620 5.41278 5.42880 5.45292 5.46603 5.47496 5.51509 5.54735 5.57045 5.59034 5.59703 5.60158 5.61718 5.62133 5.62828 5.64229 5.65198 5.68885 5.72208 5.73669 5.77123 5.84487 5.90415 5.91573 5.94324 5.98247 6.84779 6.87345 6.91146 6.96918 6.99636 6.99742 7.02383 7.06194 7.07786 7.10374 7.16199 14.34285 14.35847 14.36697 14.37278 14.37969 14.38839 14.39032 14.40097 14.40413 14.40746 14.42912 14.44821 14.46271 14.46845 14.47327 14.48777 14.51404 14.54829 14.59957 14.65837 14.67860 14.68491 14.68774 14.70753 14.94836 15.04055 15.04530 15.04917 15.09236 15.09405 50.03144 50.03420 50.04466 50.05008 50.07307 50.12979 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 -1.182088 0.552946 0.257472 0.414479 0.540496 0.547027 -0.886351 0.444514 -0.846985 0.281029 0.425879 0.285354 -0.838600 0.279260 -0.822740 0.414070 -0.865763 -1.00000 0.5368 -5.2327 3.3099 6.2149 -46.9337 -57.7283 -56.0677 1.4271 -10.8490 1.1262 6.6429 -4.1517 -2.4912 1.4271 -10.8490 1.1262 24.7584 -47.8086 3.7489 11.9031 -23.9909 18.1037 -14.6482 3.6871 1.7750 1.0313 -502.7464 -515.7736 -402.9602 -10.5933 -66.3220 17.5949 10.2875 -19.4631 17.3640 -215.9038 -175.3512 -158.4984 -8.7674 -27.9644 4.0361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF48water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4180716 RMSD=4.760e-09 Dipole=1.4272611,-0.4184405,1.9407479 Quadrupole=0.8402256,0.4396427,-1.2798683,3.522349,-5.299923,-6.6179279 PG=C01 [X(H11O6)] 0 1.4841204334 -0.7165752926 0.2903804859 0 0.5680032664 -0.0589232417 1.4202423719 0 2.3151768239 -1.0883729878 0.6050341091 0 -0.1139456129 1.7591715224 -0.7008588537 0 0.3577155753 -1.7952790341 0.0113023155 0 1.5893109724 0.4821273003 -0.7421035073 0 -2.2154802048 -0.4924522907 -1.1796626428 0 -1.6058429258 -1.1816879778 -0.839913989 0 -0.0789284253 0.408251364 2.0458040168 0 -0.7533143915 -0.2523879705 2.2441601478 0 -1.8180880235 0.3481965097 -0.8761298643 0 2.1652591981 1.8995614431 -1.1229589236 0 -0.423748737 -2.4111312433 -0.1918820376 0 -0.7605317175 -2.6810622345 0.6707655176 0 -0.9504268877 1.8609817567 -0.197270839 0 -0.7381280545 1.4378062952 0.6620993665 0 1.5073971518 1.2513449053 -1.4001121704