Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization acidity/ CONF45 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:.7745,-.0159,-.5743;2.7411,-.313,1.7024;1.2853,-.0512,-1.389;-.4937,.8884,-.9958;-.0759,-1.3543,-.461;1.2057,1.3608,.2842;-2.8771,-.4728,.141;-2.4611,.2814,-.3128;2.5655,-1.0644,1.1309;1.8946,-.7145,.4936;-2.1946,-1.1624,.0588;.7606,2.1248,1.5399;-.6577,-2.171,-.3592;-.9008,-2.4064,-1.2589;-1.2989,1.4505,-1.2056;-1.2102,2.2053,-.6163;1.4167,2.1554,.8389; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187252/Gau-30500.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187252/" 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/ CONF45 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 3 4 5 6 10 9 15 13 17 8 11 15 10 13 17 14 16 0.9622 1.6136 1.5897 1.6788 1.6979 0.9603 1.0041 1.008 0.9918 0.9735 0.9737 1.8747 0.9894 1.8852 0.9607 0.9612 0.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 4 5 6 10 5 6 10 6 10 10 11 10 11 14 14 8 16 16 12 102.5116 108.272 109.0636 99.6242 94.0173 82.8671 155.9662 142.3113 87.8045 81.1585 102.1156 103.3322 93.4104 104.4722 97.6105 92.7809 103.7328 104.763 103.7232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 1 7 1 1 1 7 1 7 4 5 6 8 10 11 4 5 6 8 10 11 15 13 17 15 9 13 15 13 17 15 9 13 7 7 2 2 12 4 7 7 2 2 12 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7126 179.3144 168.6923 176.9765 166.0508 177.4686 181.1699 183.8388 171.3336 182.0548 183.1439 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 3 4 4 6 6 10 10 3 3 5 5 6 6 10 10 3 4 5 10 8 8 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 15 2 2 2 2 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 16 114.6061 -39.5321 -137.0206 6.7889 -132.1043 -33.8251 -27.6941 70.5851 54.7101 152.9893 128.2888 -133.432 136.3847 -118.1124 26.5487 132.0515 -115.7642 -10.2613 -66.2418 39.261 172.4811 71.8341 -15.4494 -90.5542 22.8064 -81.6583 -19.8012 -123.5938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 278.3061699615 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= 3.96D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 36 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00074 0.00099 0.00188 0.00406 0.00484 0.00514 0.01301 0.01331 0.01424 0.01902 0.02007 0.02047 0.02140 0.02430 0.02728 0.03030 0.03870 0.04363 0.04896 0.05241 0.05307 0.06125 0.06635 0.07032 0.07537 0.08125 0.08838 0.09109 0.09813 0.10308 0.13067 0.16123 0.16581 0.44181 0.45465 0.47991 0.49133 0.50753 0.51829 0.55020 0.55228 0.55346 0.55550 0.58079 -1.90781523e-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 1.82268 3.10833 3.09585 3.19524 3.18294 1.82181 1.90175 1.90330 1.88477 1.84972 1.85045 3.49749 1.88646 3.49985 1.82203 1.82249 1.82291 1.84241 1.90406 1.88398 1.82568 1.63660 1.41285 2.58892 2.48939 1.48876 1.41105 1.78593 1.82314 1.67512 1.83753 1.90062 1.66748 1.83041 1.99033 1.82510 3.10851 3.08426 3.12596 2.95491 3.14064 2.93094 3.13041 3.21603 3.16861 2.97894 3.12999 3.14057 1.78750 -1.04248 -2.60210 -0.06739 -2.12247 -0.17809 -0.23909 1.70529 1.14428 3.08866 2.34957 -1.98924 2.21567 -2.03704 0.27984 2.31031 -2.21315 -0.18268 -1.22372 0.80675 1.99084 0.18447 -1.29193 -2.50641 0.15101 -1.71589 -0.21414 -2.08568 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00012 -0.00026 0.00001 -0.00000 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00005 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00006 0.00003 0.00007 -0.00012 -0.00006 0.00013 0.00014 -0.00011 0.00018 -0.00019 -0.00001 0.00001 -0.00006 0.00002 -0.00010 -0.00010 0.00005 -0.00004 0.00001 0.00012 0.00007 -0.00010 -0.00001 0.00002 0.00000 0.00017 0.00007 0.00009 0.00008 0.00010 0.00002 0.00034 0.00060 0.00042 0.00030 0.00008 -0.00003 0.00000 -0.00010 0.00020 0.00009 0.00015 0.00004 0.00005 0.00002 0.00005 0.00002 0.00017 0.00015 -0.00022 -0.00025 0.00050 0.00053 0.00038 0.00030 0.00005 0.00007 -0.00014 -0.00014 -0.00000 0.00002 -0.00003 0.00013 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00006 0.00000 0.00015 0.00000 0.00000 0.00000 0.00007 0.00004 0.00009 0.00001 0.00003 -0.00012 -0.00007 -0.00013 -0.00011 0.00008 0.00002 -0.00002 -0.00004 -0.00003 -0.00008 0.00017 -0.00003 0.00004 -0.00004 -0.00007 0.00001 0.00012 -0.00019 0.00004 0.00014 -0.00013 -0.00005 0.00007 -0.00008 -0.00010 0.00003 0.00014 -0.00001 0.00015 0.00003 -0.00002 -0.00013 0.00007 -0.00004 -0.00006 -0.00017 0.00000 -0.00011 -0.00007 -0.00000 -0.00014 -0.00007 -0.00002 0.00004 0.00003 0.00010 -0.00005 -0.00006 0.00007 -0.00000 -0.00007 -0.00003 0.00023 0.00020 -0.00000 -0.00001 0.00009 -0.00012 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00012 0.00000 0.00013 0.00000 0.00000 -0.00000 0.00001 0.00007 0.00016 -0.00010 -0.00003 0.00002 0.00007 -0.00024 0.00007 -0.00011 0.00001 -0.00001 -0.00010 -0.00000 -0.00018 0.00007 0.00002 -0.00000 -0.00003 0.00004 0.00007 0.00002 -0.00020 0.00005 0.00014 0.00004 0.00002 0.00015 -0.00000 0.00001 0.00005 0.00048 0.00059 0.00057 0.00033 0.00006 -0.00016 0.00008 -0.00014 0.00015 -0.00007 0.00015 -0.00007 -0.00002 0.00002 -0.00009 -0.00005 0.00015 0.00019 -0.00018 -0.00015 0.00046 0.00047 0.00045 0.00030 -0.00002 0.00004 0.00008 0.00006 1.82268 3.10832 3.09593 3.19512 3.18293 1.82181 1.90175 1.90329 1.88478 1.84971 1.85045 3.49761 1.88647 3.49997 1.82203 1.82249 1.82291 1.84242 1.90414 1.88414 1.82558 1.63658 1.41287 2.58899 2.48916 1.48883 1.41094 1.78594 1.82313 1.67502 1.83753 1.90044 1.66755 1.83044 1.99033 1.82507 3.10856 3.08433 3.12598 2.95471 3.14069 2.93109 3.13045 3.21605 3.16876 2.97893 3.13000 3.14062 1.78798 -1.04189 -2.60153 -0.06706 -2.12241 -0.17825 -0.23902 1.70515 1.14443 3.08859 2.34972 -1.98931 2.21565 -2.03703 0.27975 2.31026 -2.21300 -0.18250 -1.22391 0.80660 1.99129 0.18494 -1.29148 -2.50611 0.15099 -1.71585 -0.21405 -2.08563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000938 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.463703e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 3 4 5 6 10 9 15 13 17 8 11 15 10 13 17 14 16 0.9645 1.6449 1.6383 1.6908 1.6843 0.9641 1.0064 1.0072 0.9974 0.9788 0.9792 1.8508 0.9983 1.852 0.9642 0.9644 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 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 4 5 6 10 5 6 10 6 10 10 11 10 11 14 14 8 16 16 12 105.5625 109.0947 107.9443 104.6039 93.7705 80.9503 148.3342 142.6318 85.2998 80.8471 102.3264 104.4584 95.9774 105.2827 108.8975 95.5398 104.8749 114.0378 104.5703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 7 1 7 1 1 1 7 1 4 5 6 8 10 11 4 5 6 8 10 15 13 17 15 9 13 15 13 17 15 9 7 7 2 2 12 4 7 7 2 2 12 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.715 179.1045 169.3039 179.9452 167.9306 179.3593 184.2648 181.5479 170.6805 179.3355 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 3 4 4 6 6 10 10 3 3 5 5 6 6 10 10 3 4 5 10 8 8 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 2 2 2 2 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 102.4161 -59.7299 -149.0896 -3.8611 -121.6085 -10.2037 -13.699 97.7058 65.5624 176.9672 134.6203 -113.9749 126.9486 -116.7141 16.0338 132.3711 -126.8044 -10.4671 -70.1142 46.2231 114.0665 10.5693 -74.0222 -143.6066 8.652 -98.3131 -12.2692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0138013670 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:.7745,-.0159,-.5743;2.7411,-.313,1.7024;1.2853,-.0512,-1.389;-.4937,.8884,-.9958;-.0759,-1.3543,-.461;1.2057,1.3608,.2842;-2.8771,-.4728,.141;-2.4611,.2814,-.3128;2.5655,-1.0644,1.1309;1.8946,-.7145,.4936;-2.1946,-1.1624,.0588;.7606,2.1248,1.5399;-.6578,-2.171,-.3592;-.9008,-2.4064,-1.2589;-1.2989,1.4505,-1.2056;-1.2102,2.2053,-.6163;1.4167,2.1554,.8389; 0.000000 3.023152 0.000000 0.962242 3.427044 0.000000 1.613631 4.380389 2.049991 0.000000 1.589667 3.701351 2.100506 2.343130 0.000000 1.678818 2.677767 2.190798 2.179329 3.093427 0.000000 3.748871 5.833329 4.454664 2.970749 2.997680 4.477871 0.000000 3.259746 5.610540 3.912122 2.169226 2.896027 3.868731 0.973535 0.000000 2.686064 0.960278 3.002572 4.206578 3.097578 2.906507 5.563423 5.400275 0.000000 1.697907 1.529434 2.086885 3.239017 2.281035 2.196604 4.790742 4.540291 0.989376 0.000000 3.245081 5.271119 3.929461 2.865474 2.189958 4.240221 0.973733 1.514547 4.880353 4.136552 0.000000 3.008797 3.145132 3.686275 3.087308 4.099632 1.535774 4.683647 4.148482 3.687319 3.231433 4.661826 0.000000 2.596496 4.388053 3.054439 3.129243 1.007962 4.044757 2.838947 3.044478 3.719466 3.059920 1.885167 4.906343 0.000000 2.998208 5.139551 3.216037 3.330267 1.556941 4.583663 3.099095 3.248731 4.418934 3.707768 2.226577 5.578963 0.961168 0.000000 2.616801 5.280897 2.994431 1.004092 3.149116 2.915523 2.828968 1.874749 5.168897 4.215699 3.037824 3.497658 3.773953 3.877757 0.000000 2.979024 5.227935 3.451992 1.546445 3.739179 2.713042 3.244104 2.314811 5.291502 4.404134 3.573032 2.922273 4.418542 4.666528 0.961679 0.000000 2.669183 2.931313 3.138454 2.936193 4.029326 0.991798 5.082435 4.458276 3.431085 2.929801 4.965732 0.960665 4.945397 5.530066 3.471510 3.003493 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:-.571,-.0769,.7596;-3.0473,-.7888,-.8219;-.8133,-.1214,1.6897;.6186,1.0133,.7598;.3959,-1.2969,.4375;-1.4286,1.1675,.0285;2.7428,-.1004,-.9932;2.3706,.6228,-.4583;-2.606,-1.4686,-.3069;-1.8378,-.9897,.0924;2.2217,-.8661,-.6925;-1.4826,1.8929,-1.3241;1.0362,-2.0354,.1912;1.5609,-2.173,.9847;1.3589,1.6894,.7052;.9942,2.3827,.1474;-1.9048,1.8865,-.4612; 1.8663939 1.2106530 0.8481129 -19.10514 -19.10339 -19.10282 -19.10265 -19.10018 -19.06118 -1.00293 -0.99459 -0.99189 -0.98913 -0.98329 -0.91732 -0.51710 -0.51519 -0.51209 -0.50815 -0.50149 -0.42232 -0.40138 -0.39550 -0.39157 -0.38014 -0.36949 -0.31061 -0.30883 -0.30656 -0.30594 -0.30424 -0.27132 -0.27061 0.01411 0.05469 0.05941 0.08329 0.09142 0.10710 0.11675 0.12783 0.13040 0.15338 0.15579 0.16496 0.16669 0.17330 0.18149 0.18540 0.19585 0.21349 0.22185 0.23413 0.24061 0.24411 0.24731 0.26114 0.26355 0.27677 0.28933 0.30045 0.32135 0.32613 0.35478 0.35670 0.40451 0.42821 0.46560 0.50964 0.52367 0.53454 0.54615 0.55134 0.58488 0.60750 0.61229 0.62857 0.64858 0.65998 0.93552 0.95706 0.96163 0.97129 0.98647 0.98913 0.99541 1.00845 1.02043 1.03707 1.04701 1.05756 1.06884 1.07864 1.09741 1.12300 1.20270 1.21569 1.23228 1.27165 1.27897 1.29030 1.30982 1.32353 1.33390 1.33859 1.36096 1.37871 1.38315 1.41675 1.45363 1.48552 1.49829 1.52040 1.54188 1.55174 1.56573 1.59619 1.61969 1.63280 1.66411 1.71789 1.72466 1.76109 1.78000 1.81272 1.85224 2.05516 2.06111 2.07089 2.08199 2.09147 2.29256 2.35026 2.44743 2.48127 2.50408 2.51944 2.55918 2.57776 2.60819 2.63948 2.69412 2.76066 2.77435 2.77629 2.80095 2.90059 2.94635 3.07853 3.10721 3.11491 3.12061 3.12249 3.13547 3.14996 3.15570 3.15992 3.16538 3.20346 3.22081 3.24298 3.32871 3.33857 3.34786 3.36562 3.39422 3.67007 3.69081 3.71960 3.74974 3.77643 3.89504 3.92193 3.92783 3.95217 3.97332 3.98705 4.95594 4.95886 4.98312 5.02849 5.05416 5.21062 5.24608 5.33933 5.34700 5.36027 5.40402 5.44332 5.60940 5.65183 5.69668 5.70958 5.73557 5.75704 49.88952 49.89709 49.91607 49.92410 49.93846 50.03260 1-A. -0.5792 2.3960 1.5923 2.9345 -77.1648 -60.8844 -41.3437 -4.5472 7.9854 -9.9251 -17.3671 -1.0868 18.4539 -4.5472 7.9854 -9.9251 -23.1922 21.9297 7.5965 36.4089 -1.7434 16.9489 -19.4458 -2.7833 -1.5434 -10.1318 -1217.4604 -664.8819 -144.4396 -36.2563 95.0902 -0.2309 -46.9860 22.7931 -24.1701 -345.7215 -200.6769 -114.5962 -19.1917 -4.2066 -21.3741 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:.794,.0085,-.5613;2.8275,-.4947,1.6823;1.2736,.0196,-1.398;-.521,.969,-.7936;-.0919,-1.3665,-.4694;1.2848,1.3535,.3382;-2.9859,-.5887,-.0813;-2.5371,.2408,-.3434;2.4491,-1.2121,1.1612;1.838,-.7565,.5166;-2.2622,-1.2456,-.1405;.7737,2.6834,.9535;-.6739,-2.1778,-.3371;-.6796,-2.6283,-1.1898;-1.3442,1.5349,-.9158;-1.2342,2.2683,-.299;1.5633,2.1332,.8944; 0.000000 3.069561 0.000000 0.964522 3.488208 0.000000 1.644859 4.414197 2.118288 0.000000 1.638251 3.729950 2.155919 2.396630 0.000000 1.690848 2.757291 2.189562 2.165551 3.153698 0.000000 3.856730 6.075784 4.499635 3.001588 3.021755 4.710260 0.000000 3.346282 5.781363 3.960121 2.190392 2.928921 4.038511 0.978831 0.000000 2.682582 0.964060 3.073812 4.171316 3.023092 2.935200 5.609981 5.407165 0.000000 1.684340 1.551301 2.141619 3.202912 2.251366 2.188589 4.863707 4.569018 0.998273 0.000000 3.330150 5.458166 3.960235 2.891855 2.198400 4.423275 0.979218 1.525193 4.887921 4.181203 0.000000 3.074038 3.853522 3.588240 2.769064 4.378953 1.551848 5.090352 4.313906 4.245574 3.627132 5.084324 0.000000 2.642877 4.378417 3.121943 3.183375 1.007182 4.094177 2.817061 3.053030 3.595903 3.009737 1.852039 5.233706 0.000000 3.085357 5.010091 3.296908 3.622529 1.567347 4.695583 3.272242 3.521125 4.161911 3.571257 2.348856 5.909286 0.964419 0.000000 2.650847 5.317182 3.062875 1.006365 3.191474 2.918338 2.810892 1.850793 5.123348 4.174702 3.029020 3.049385 3.816773 4.224772 0.000000 3.047823 5.296998 3.543173 1.562602 3.813951 2.754695 3.358311 2.410489 5.273794 4.387872 3.664662 2.402681 4.481437 5.007827 0.964642 0.000000 2.687921 3.020767 3.131532 2.923837 4.104527 0.997376 5.390317 4.682592 3.470859 2.927161 5.207822 0.964176 5.010559 5.660928 3.476781 3.044438 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:-.6066,-.0759,.7746;-3.0622,-1.0726,-.7742;-.8215,-.0966,1.7147;.5155,1.1147,.6045;.4581,-1.2758,.4419;-1.5762,1.1011,.0442;2.9226,-.025,-.78;2.4196,.7271,-.4065;-2.4236,-1.6771,-.379;-1.7512,-1.0805,.0551;2.3823,-.7944,-.5062;-1.5203,2.4584,-.706;1.1199,-1.9781,.1535;1.4524,-2.3653,.9718;1.218,1.8237,.4762;.8016,2.4854,-.0889;-2.1426,1.7822,-.4141; 1.8607334 1.2005887 0.8100218 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= 5.58D-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 -2.27871920e-01 9.42652410e-01 6.26442929e-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 0.001458332 -0.000153304 -0.000071507 0.001743614 0.002773890 0.003054394 0.001555087 -0.000092311 -0.002257960 0.002068015 -0.001907160 0.000890529 0.001111353 0.001880337 -0.000424081 -0.000721926 -0.003620190 -0.002335648 -0.004587888 -0.000589621 0.002161672 0.001762668 0.003579886 -0.002115779 0.002219658 -0.004806213 0.001378011 -0.003645306 0.002002693 -0.003484890 0.002912874 -0.003115392 -0.000012275 -0.002192882 0.000883284 0.003097856 -0.001860386 -0.002124138 0.003304304 -0.000757498 -0.001890121 -0.003090442 -0.003651218 0.000093145 -0.001562963 -0.000268837 0.003373394 0.001221980 0.002854338 0.003711820 0.000246800 0.004806213 0.002363947 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400110955572 -458.400111137973 -0.000000182401 -458.400111138965 -0.000000000992 -458.400111139817 -0.000000000851 -458.400111139929 -0.000000000112 -458.400111139929 -0.000000000000 -458.400111140 6 4.568367278451e+02 -1.647241451908e+03 4.558768545658e+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) PT6652.400S Tue Jul 18 13:22:00 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 -1.145291 0.307373 0.279076 0.449171 0.450958 0.417996 -0.779627 0.379828 -0.763747 0.434656 0.378905 0.297206 -0.782969 0.299829 -0.781219 0.307543 -0.749687 -1.00000 -19.10772 -19.10698 -19.10366 -19.10220 -19.09891 -19.06129 -1.00148 -0.99264 -0.99112 -0.98675 -0.98086 -0.91485 -0.51855 -0.51738 -0.51304 -0.50756 -0.50022 -0.42110 -0.40059 -0.39657 -0.38480 -0.37711 -0.36905 -0.31228 -0.30917 -0.30787 -0.30479 -0.30287 -0.27103 -0.27057 0.01364 0.05243 0.05778 0.08497 0.09341 0.10901 0.11619 0.13032 0.13249 0.14703 0.15207 0.16638 0.17067 0.17768 0.18080 0.18835 0.19783 0.20880 0.22667 0.23019 0.24091 0.24575 0.25517 0.26223 0.26706 0.27602 0.27974 0.29475 0.31461 0.31674 0.32083 0.32629 0.36501 0.39976 0.46501 0.51522 0.52294 0.53424 0.54711 0.56067 0.58201 0.59362 0.60736 0.62589 0.63575 0.64644 0.93615 0.95181 0.96539 0.96774 0.98423 0.98682 1.00262 1.00875 1.02079 1.03198 1.03785 1.05878 1.06802 1.07150 1.09940 1.12173 1.19633 1.21199 1.23458 1.25864 1.27002 1.28737 1.30927 1.32559 1.32667 1.34832 1.37121 1.37812 1.39085 1.42864 1.45612 1.48207 1.49814 1.50873 1.52867 1.53341 1.55229 1.59539 1.61684 1.62631 1.66330 1.68327 1.73209 1.75039 1.77070 1.80214 1.86269 2.05203 2.05572 2.06778 2.08336 2.08719 2.28255 2.33938 2.44398 2.46023 2.48273 2.52770 2.54993 2.56170 2.59252 2.61393 2.69125 2.75855 2.76640 2.77179 2.80401 2.88386 2.93185 3.06904 3.08831 3.09518 3.10867 3.12379 3.13419 3.14129 3.15281 3.15772 3.16403 3.19935 3.20684 3.21733 3.31890 3.32542 3.33804 3.34586 3.38106 3.68000 3.70323 3.70767 3.73146 3.74400 3.89131 3.91085 3.91822 3.93438 3.95445 3.97442 4.95185 4.95821 4.96036 5.01114 5.03881 5.21227 5.22742 5.33729 5.34555 5.35008 5.39039 5.41669 5.60740 5.63058 5.67830 5.68815 5.72002 5.72748 49.87981 49.88623 49.90756 49.91426 49.92949 50.02186 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 -1.124597 0.308740 0.280320 0.421244 0.436173 0.407578 -0.787958 0.382246 -0.766154 0.430008 0.388784 0.305576 -0.773650 0.305679 -0.769039 0.310053 -0.755004 -1.00000 -4.45707443e-01 1.32583779e+00 1.15536782e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1329 3.3699 2.9367 4.6113 -80.2618 -52.5612 -43.0980 -5.3121 5.2331 -10.1547 -21.6214 6.0791 15.5423 -5.3121 5.2331 -10.1547 -43.0735 41.1913 13.0334 30.7654 -10.7790 20.6593 -9.3751 -5.7423 0.7060 -10.7432 -1286.6517 -601.5817 -119.6428 6.7090 83.2272 -56.2312 -74.0182 8.9117 -14.1015 -351.5458 -205.4311 -118.6525 -9.3699 0.6155 -10.8978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4001111 4.603E-9 8.962E-6 -15.752567,5.4076185,10.3449485,-2.487698,-5.8636435,7.8192676 C01 [X(H11O6)] 0.5212981 1.3747492 -1.0628681 0.000004945 -0.000005857 -0.000017332 -0.000011721 0.000002726 0.000014447 0.000005540 -0.000010192 0.000007844 0.000003014 0.000016258 -0.000004361 0.000001332 0.000005266 0.000003884 -0.000004080 0.000013700 0.000021185 0.000010326 0.000002972 -0.000017897 -0.000010191 -0.000003269 -0.000011967 -0.000004670 -0.000004655 0.000011407 -0.000001664 0.000005932 0.000012254 -0.000009043 0.000007879 -0.000012252 -0.000004931 0.000000337 -0.000000356 0.000012083 -0.000013120 0.000004706 0.000001016 0.000003048 -0.000003216 0.000009477 -0.000013802 -0.000001271 0.000002464 0.000000650 -0.000009515 -0.000003897 -0.000007874 0.000002439 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:.794,.0085,-.5613;2.8275,-.4947,1.6823;1.2736,.0196,-1.398;-.521,.969,-.7936;-.0919,-1.3665,-.4694;1.2848,1.3535,.3382;-2.9859,-.5887,-.0813;-2.5371,.2408,-.3434;2.4491,-1.2121,1.1612;1.838,-.7565,.5166;-2.2622,-1.2456,-.1405;.7737,2.6834,.9535;-.6739,-2.1778,-.3371;-.6796,-2.6283,-1.1898;-1.3442,1.5349,-.9158;-1.2342,2.2683,-.299;1.5633,2.1332,.8944; Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization acidity/ CONF45 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:.794,.0085,-.5613;2.8275,-.4947,1.6823;1.2736,.0196,-1.398;-.521,.969,-.7936;-.0919,-1.3665,-.4694;1.2848,1.3535,.3382;-2.9859,-.5887,-.0813;-2.5371,.2408,-.3434;2.4491,-1.2121,1.1612;1.838,-.7565,.5166;-2.2622,-1.2456,-.1405;.7737,2.6834,.9535;-.6739,-2.1778,-.3371;-.6796,-2.6283,-1.1898;-1.3442,1.5349,-.9158;-1.2342,2.2683,-.299;1.5633,2.1332,.8944; Optimization acidity/ CONF45 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/CONF45/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 3 4 5 6 10 9 15 13 17 8 11 15 10 13 17 14 16 0.9645 1.6449 1.6383 1.6908 1.6843 0.9641 1.0064 1.0072 0.9974 0.9788 0.9792 1.8508 0.9983 1.852 0.9642 0.9644 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 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 4 5 6 10 5 6 10 6 10 10 11 10 11 14 14 8 16 16 12 105.5625 109.0947 107.9443 104.6039 93.7705 80.9503 148.3342 142.6318 85.2998 80.8471 102.3264 104.4584 95.9774 105.2827 108.8975 95.5398 104.8749 114.0378 104.5703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 1 7 1 1 1 7 1 7 4 5 6 8 10 11 4 5 6 8 10 11 15 13 17 15 9 13 15 13 17 15 9 13 7 7 2 2 12 4 7 7 2 2 12 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.1046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.715 179.1045 169.3039 179.9452 167.9306 179.3593 184.2648 181.5479 170.6805 179.3355 179.9412 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 3 4 4 6 6 10 10 3 3 5 5 6 6 10 10 3 4 5 10 8 8 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 13 13 15 15 2 2 2 2 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 16 102.4161 -59.7299 -149.0896 -3.8611 -121.6085 -10.2037 -13.699 97.7058 65.5624 176.9672 134.6203 -113.9749 126.9486 -116.7141 16.0338 132.3711 -126.8044 -10.4671 -70.1142 46.2231 114.0665 10.5693 -74.0222 -143.6066 8.652 -98.3131 -12.2692 -119.5008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00028 0.00042 0.00089 0.00194 0.00228 0.00247 0.00321 0.00496 0.00668 0.00693 0.00763 0.00829 0.00959 0.01322 0.01484 0.01571 0.01717 0.01803 0.01827 0.01947 0.02132 0.02247 0.02322 0.02560 0.02626 0.02804 0.02981 0.06842 0.07712 0.08029 0.09291 0.12797 0.14115 0.37874 0.38395 0.41684 0.42603 0.45555 0.46536 0.52412 0.52801 0.52834 0.52989 0.53116 Angle between quadratic step and forces= 71.33 degrees. 1 2 3 0.00126498 0.00000239 0.00000000 0.00000226 0.00000023 0.00000023 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 1.82268 3.10833 3.09585 3.19524 3.18294 1.82181 1.90175 1.90330 1.88477 1.84972 1.85045 3.49749 1.88646 3.49985 1.82203 1.82249 1.82291 1.84241 1.90406 1.88398 1.82568 1.63660 1.41285 2.58892 2.48939 1.48876 1.41105 1.78593 1.82314 1.67512 1.83753 1.90062 1.66748 1.83041 1.99033 1.82510 3.10851 3.08426 3.12596 2.95491 3.14064 2.93094 3.13041 3.21603 3.16861 2.97894 3.12999 3.14057 1.78750 -1.04248 -2.60210 -0.06739 -2.12247 -0.17809 -0.23909 1.70529 1.14428 3.08866 2.34957 -1.98924 2.21567 -2.03704 0.27984 2.31031 -2.21315 -0.18268 -1.22372 0.80675 1.99084 0.18447 -1.29193 -2.50641 0.15101 -1.71589 -0.21414 -2.08568 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00015 0.00067 0.00032 0.00000 -0.00003 0.00003 -0.00011 -0.00002 -0.00003 0.00002 -0.00003 0.00073 -0.00000 0.00000 -0.00000 0.00022 0.00055 0.00147 -0.00058 0.00033 -0.00017 0.00023 -0.00212 -0.00024 -0.00070 0.00004 -0.00003 -0.00024 -0.00006 -0.00156 0.00049 0.00005 0.00025 -0.00000 -0.00043 0.00014 -0.00022 -0.00031 0.00020 0.00029 0.00013 0.00003 0.00017 0.00001 0.00021 0.00027 0.00487 0.00558 0.00538 0.00344 0.00020 -0.00156 0.00070 -0.00106 0.00125 -0.00051 0.00091 -0.00085 -0.00010 0.00030 -0.00078 -0.00038 0.00140 0.00180 -0.00056 -0.00017 -0.00168 -0.00175 -0.00276 -0.00268 -0.00062 -0.00027 0.00084 0.00054 -0.00001 0.00008 -0.00015 0.00067 0.00032 0.00000 -0.00003 0.00003 -0.00011 -0.00002 -0.00003 0.00002 -0.00003 0.00073 -0.00000 0.00000 -0.00000 0.00022 0.00055 0.00147 -0.00058 0.00033 -0.00017 0.00023 -0.00212 -0.00024 -0.00070 0.00004 -0.00003 -0.00024 -0.00006 -0.00156 0.00049 0.00005 0.00025 -0.00000 -0.00043 0.00014 -0.00022 -0.00031 0.00020 0.00029 0.00013 0.00003 0.00017 0.00001 0.00021 0.00027 0.00487 0.00558 0.00538 0.00343 0.00020 -0.00156 0.00070 -0.00106 0.00125 -0.00051 0.00091 -0.00085 -0.00010 0.00030 -0.00078 -0.00038 0.00140 0.00180 -0.00056 -0.00017 -0.00168 -0.00175 -0.00276 -0.00268 -0.00062 -0.00027 0.00084 0.00054 1.82267 3.10841 3.09570 3.19591 3.18327 1.82181 1.90172 1.90333 1.88466 1.84970 1.85042 3.49751 1.88644 3.50057 1.82203 1.82249 1.82291 1.84264 1.90462 1.88545 1.82511 1.63694 1.41268 2.58915 2.48728 1.48852 1.41035 1.78597 1.82312 1.67489 1.83747 1.89905 1.66797 1.83046 1.99059 1.82509 3.10808 3.08440 3.12574 2.95460 3.14083 2.93123 3.13054 3.21605 3.16878 2.97895 3.13021 3.14084 1.79237 -1.03690 -2.59672 -0.06395 -2.12227 -0.17964 -0.23840 1.70422 1.14553 3.08815 2.35048 -1.99008 2.21558 -2.03674 0.27906 2.30993 -2.21175 -0.18089 -1.22429 0.80658 1.98916 0.18272 -1.29469 -2.50909 0.15038 -1.71616 -0.21330 -2.08515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.003888 0.001265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.833238e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.1347522248 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) -0.0135159351 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.069561 0.000000 0.964522 3.488208 0.000000 1.644859 4.414197 2.118288 0.000000 1.638251 3.729950 2.155919 2.396630 0.000000 1.690848 2.757291 2.189562 2.165551 3.153698 0.000000 3.856730 6.075784 4.499635 3.001588 3.021755 4.710260 0.000000 3.346282 5.781363 3.960121 2.190392 2.928921 4.038511 0.978831 0.000000 2.682582 0.964060 3.073812 4.171316 3.023092 2.935200 5.609981 5.407165 0.000000 1.684340 1.551301 2.141619 3.202912 2.251366 2.188589 4.863707 4.569018 0.998273 0.000000 3.330150 5.458166 3.960235 2.891855 2.198400 4.423275 0.979218 1.525193 4.887921 4.181203 0.000000 3.074038 3.853522 3.588240 2.769064 4.378953 1.551848 5.090352 4.313906 4.245574 3.627132 5.084324 0.000000 2.642877 4.378417 3.121943 3.183375 1.007182 4.094177 2.817061 3.053030 3.595903 3.009737 1.852039 5.233706 0.000000 3.085357 5.010091 3.296908 3.622529 1.567347 4.695583 3.272242 3.521125 4.161911 3.571257 2.348856 5.909286 0.964419 0.000000 2.650847 5.317182 3.062875 1.006365 3.191474 2.918338 2.810892 1.850793 5.123348 4.174702 3.029020 3.049385 3.816773 4.224772 0.000000 3.047823 5.296998 3.543173 1.562602 3.813951 2.754695 3.358311 2.410489 5.273794 4.387872 3.664662 2.402681 4.481437 5.007827 0.964642 0.000000 2.687921 3.020767 3.131532 2.923837 4.104527 0.997376 5.390317 4.682592 3.470859 2.927161 5.207822 0.964176 5.010559 5.660928 3.476781 3.044438 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:-.6066,-.0759,.7746;-3.0622,-1.0726,-.7742;-.8215,-.0966,1.7147;.5155,1.1147,.6045;.4581,-1.2758,.4419;-1.5762,1.1011,.0442;2.9226,-.025,-.78;2.4196,.7271,-.4065;-2.4236,-1.6771,-.379;-1.7512,-1.0805,.0551;2.3823,-.7944,-.5062;-1.5203,2.4584,-.706;1.1199,-1.9781,.1535;1.4524,-2.3653,.9718;1.218,1.8237,.4762;.8016,2.4854,-.0889;-2.1426,1.7822,-.4141; 1.8607334 1.2005887 0.8100218 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= 5.58D-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 -458.400111139933 -458.400111140 1 4.568367252934e+02 -1.647241442978e+03 4.558768481876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.02D+01 1.44D+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= 1.19D+00 1.35D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.64D-02 1.85D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.80D-05 9.58D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.95D-08 4.42D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.37D-10 1.20D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.17D-13 4.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.387 -0.239 73.906 0.925 -1.351 65.838 64.648 -0.498 67.818 1.102 -2.247 60.557 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1100.500S Tue Jul 18 13:24:18 2023 -19.10772 -19.10698 -19.10366 -19.10220 -19.09891 -19.06129 -1.00148 -0.99264 -0.99112 -0.98675 -0.98086 -0.91485 -0.51855 -0.51738 -0.51304 -0.50756 -0.50022 -0.42110 -0.40059 -0.39657 -0.38480 -0.37711 -0.36905 -0.31228 -0.30917 -0.30787 -0.30479 -0.30287 -0.27103 -0.27057 0.01364 0.05243 0.05778 0.08497 0.09341 0.10901 0.11619 0.13032 0.13249 0.14703 0.15207 0.16638 0.17067 0.17768 0.18080 0.18835 0.19783 0.20880 0.22667 0.23019 0.24091 0.24575 0.25517 0.26223 0.26706 0.27602 0.27974 0.29475 0.31461 0.31674 0.32083 0.32629 0.36501 0.39976 0.46501 0.51522 0.52294 0.53424 0.54711 0.56067 0.58201 0.59362 0.60736 0.62589 0.63575 0.64644 0.93615 0.95181 0.96539 0.96774 0.98423 0.98682 1.00262 1.00875 1.02079 1.03198 1.03785 1.05878 1.06802 1.07150 1.09940 1.12173 1.19633 1.21199 1.23458 1.25864 1.27002 1.28737 1.30927 1.32559 1.32667 1.34832 1.37121 1.37812 1.39085 1.42864 1.45612 1.48207 1.49814 1.50873 1.52867 1.53341 1.55229 1.59539 1.61684 1.62631 1.66330 1.68327 1.73209 1.75039 1.77070 1.80214 1.86269 2.05203 2.05572 2.06778 2.08336 2.08719 2.28255 2.33938 2.44398 2.46023 2.48273 2.52770 2.54993 2.56170 2.59252 2.61393 2.69125 2.75855 2.76640 2.77179 2.80401 2.88386 2.93185 3.06904 3.08831 3.09518 3.10867 3.12379 3.13419 3.14129 3.15281 3.15772 3.16403 3.19935 3.20684 3.21733 3.31890 3.32542 3.33804 3.34586 3.38106 3.68000 3.70323 3.70767 3.73146 3.74400 3.89131 3.91085 3.91822 3.93438 3.95445 3.97442 4.95185 4.95821 4.96036 5.01114 5.03881 5.21227 5.22742 5.33729 5.34555 5.35008 5.39039 5.41669 5.60740 5.63058 5.67830 5.68815 5.72002 5.72748 49.87981 49.88623 49.90756 49.91426 49.92949 50.02186 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 -1.124597 0.308740 0.280320 0.421244 0.436173 0.407578 -0.787958 0.382246 -0.766154 0.430008 0.388784 0.305576 -0.773650 0.305679 -0.769039 0.310053 -0.755004 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.844277 -0.016928 -0.027406 -0.031797 -0.037742 -0.041851 -1.00000 -4.45707448e-01 1.32583771e+00 1.15536777e+00 7.13873405e+01 -2.38792788e-01 7.39055070e+01 9.24954934e-01 -1.35140482e+00 6.58379811e+01 -13.1138 -0.0003 0.0005 0.0010 5.8622 11.5084 26.8281 29.3563 61.3476 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 26.1483 26.7420 61.3170 63.3495 88.9628 101.3495 125.9624 136.5985 160.7566 189.8959 216.5704 219.2298 241.8826 251.6001 282.0698 292.4061 410.4013 445.4468 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0.108139e+01 0.033982 0.078247 22 0.106449e+01 0.027140 0.062493 23 0.106203e+01 0.026137 0.060182 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.645179e+06 5.809680 13.377284 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1329 3.3699 2.9367 4.6113 -80.2618 -52.5612 -43.0980 -5.3121 5.2331 -10.1547 -21.6214 6.0791 15.5423 -5.3121 5.2331 -10.1547 -43.0735 41.1913 13.0334 30.7654 -10.7790 20.6593 -9.3751 -5.7423 0.7060 -10.7432 -1286.6517 -601.5817 -119.6428 6.7090 83.2272 -56.2312 -74.0182 8.9117 -14.1015 -351.5458 -205.4311 -118.6525 -9.3699 0.6155 -10.8978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4001111 7.255E-10 8.964E-6 0.1307652 0.1460213 -458.2540899 -458.2531457 -458.3123294 -15.7525661,5.4076182,10.3449479,-2.4876977,-5.8636435,7.8192676 C01 [X(H11O6)] 0.5212981 1.3747491 -1.0628681 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-0.0269678 0.0399503 0.4309458 0.2474067 0.0768601 -0.0205753 0.0181577 0.3769666 -0.0317348 -0.0537726 -0.0141391 0.4206903 -1.2220921 -0.1478914 -0.065208 -0.1525284 -1.3640444 0.0168262 0.0035746 0.0728518 -0.6360539 0.3946559 -0.0042733 0.065842 -0.029649 0.3938141 -0.000236 0.0253846 -0.0563128 0.2569238 -1.2739615 0.219232 0.0878151 0.2240614 -1.1562324 0.1884687 0.0853282 0.1895169 -0.7760134 0.3573661 -0.0532475 -0.0707009 0.0018919 0.3478706 -0.0548191 -0.0363324 -0.0878091 0.3398581 -0.6805503 -0.1577448 -0.0003789 -0.1479543 -1.2165795 -0.1892551 -0.0063371 -0.2208576 -1.0592093 70.5480643|-0.6402712|73.9329805|2.1003959|1.2926596|66.6497837 0.000004944 -0.000005860 -0.000017338 -0.000011724 0.000002721 0.000014442 0.000005539 -0.000010191 0.000007845 0.000003015 0.000016258 -0.000004361 0.000001334 0.000005269 0.000003883 -0.000004076 0.000013717 0.000021196 0.000010339 0.000002972 -0.000017901 -0.000010197 -0.000003282 -0.000011964 -0.000004673 -0.000004648 0.000011407 -0.000001657 0.000005928 0.000012261 -0.000009055 0.000007891 -0.000012249 -0.000004925 0.000000330 -0.000000356 0.000012083 -0.000013126 0.000004703 0.000001016 0.000003049 -0.000003213 0.000009478 -0.000013797 -0.000001269 0.000002464 0.000000648 -0.000009518 -0.000003906 -0.000007879 0.000002432 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:.794,.0085,-.5613;2.8275,-.4947,1.6823;1.2736,.0196,-1.398;-.521,.969,-.7936;-.0919,-1.3665,-.4694;1.2848,1.3535,.3382;-2.9859,-.5887,-.0813;-2.5371,.2408,-.3434;2.4491,-1.2121,1.1612;1.838,-.7565,.5166;-2.2622,-1.2456,-.1405;.7737,2.6834,.9535;-.6739,-2.1778,-.3371;-.6796,-2.6283,-1.1898;-1.3442,1.5349,-.9158;-1.2342,2.2683,-.299;1.5633,2.1332,.8944; 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:.794,.0085,-.5613;2.8275,-.4947,1.6823;1.2736,.0196,-1.398;-.521,.969,-.7936;-.0919,-1.3665,-.4694;1.2848,1.3535,.3382;-2.9859,-.5887,-.0813;-2.5371,.2408,-.3434;2.4491,-1.2121,1.1612;1.838,-.7565,.5166;-2.2622,-1.2456,-.1405;.7737,2.6834,.9535;-.6739,-2.1778,-.3371;-.6796,-2.6283,-1.1898;-1.3442,1.5349,-.9158;-1.2342,2.2683,-.299;1.5633,2.1332,.8944; 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/ CONF45 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 30 276.1347522248 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) -0.0135159351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.069561 0.000000 0.964522 3.488208 0.000000 1.644859 4.414197 2.118288 0.000000 1.638251 3.729950 2.155919 2.396630 0.000000 1.690848 2.757291 2.189562 2.165551 3.153698 0.000000 3.856730 6.075784 4.499635 3.001588 3.021755 4.710260 0.000000 3.346282 5.781363 3.960121 2.190392 2.928921 4.038511 0.978831 0.000000 2.682582 0.964060 3.073812 4.171316 3.023092 2.935200 5.609981 5.407165 0.000000 1.684340 1.551301 2.141619 3.202912 2.251366 2.188589 4.863707 4.569018 0.998273 0.000000 3.330150 5.458166 3.960235 2.891855 2.198400 4.423275 0.979218 1.525193 4.887921 4.181203 0.000000 3.074038 3.853522 3.588240 2.769064 4.378953 1.551848 5.090352 4.313906 4.245574 3.627132 5.084324 0.000000 2.642877 4.378417 3.121943 3.183375 1.007182 4.094177 2.817061 3.053030 3.595903 3.009737 1.852039 5.233706 0.000000 3.085357 5.010091 3.296908 3.622529 1.567347 4.695583 3.272242 3.521125 4.161911 3.571257 2.348856 5.909286 0.964419 0.000000 2.650847 5.317182 3.062875 1.006365 3.191474 2.918338 2.810892 1.850793 5.123348 4.174702 3.029020 3.049385 3.816773 4.224772 0.000000 3.047823 5.296998 3.543173 1.562602 3.813951 2.754695 3.358311 2.410489 5.273794 4.387872 3.664662 2.402681 4.481437 5.007827 0.964642 0.000000 2.687921 3.020767 3.131532 2.923837 4.104527 0.997376 5.390317 4.682592 3.470859 2.927161 5.207822 0.964176 5.010559 5.660928 3.476781 3.044438 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:-.6066,-.0759,.7746;-3.0622,-1.0726,-.7742;-.8215,-.0966,1.7147;.5155,1.1147,.6045;.4581,-1.2758,.4419;-1.5762,1.1011,.0442;2.9226,-.025,-.78;2.4196,.7271,-.4065;-2.4236,-1.6771,-.379;-1.7512,-1.0805,.0551;2.3823,-.7944,-.5062;-1.5203,2.4584,-.706;1.1199,-1.9781,.1535;1.4524,-2.3653,.9718;1.218,1.8237,.4762;.8016,2.4854,-.0889;-2.1426,1.7822,-.4141; 1.8607334 1.2005887 0.8100218 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= 5.58D-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 -458.400111139934 -458.400111140 1 4.568367292084e+02 -1.647241444343e+03 4.558768456375e+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. PT38.700S Tue Jul 18 13:24:24 2023 -19.10772 -19.10698 -19.10366 -19.10220 -19.09891 -19.06129 -1.00148 -0.99264 -0.99112 -0.98675 -0.98086 -0.91485 -0.51855 -0.51738 -0.51304 -0.50756 -0.50022 -0.42110 -0.40059 -0.39657 -0.38480 -0.37711 -0.36905 -0.31228 -0.30917 -0.30787 -0.30479 -0.30287 -0.27103 -0.27057 0.01364 0.05243 0.05778 0.08497 0.09341 0.10901 0.11619 0.13032 0.13249 0.14703 0.15207 0.16638 0.17067 0.17768 0.18080 0.18835 0.19783 0.20880 0.22667 0.23019 0.24091 0.24575 0.25517 0.26223 0.26706 0.27602 0.27974 0.29475 0.31461 0.31674 0.32083 0.32629 0.36501 0.39976 0.46501 0.51522 0.52294 0.53424 0.54711 0.56067 0.58201 0.59362 0.60736 0.62589 0.63575 0.64644 0.93615 0.95181 0.96539 0.96774 0.98423 0.98682 1.00262 1.00875 1.02079 1.03198 1.03785 1.05878 1.06802 1.07150 1.09940 1.12173 1.19633 1.21199 1.23458 1.25864 1.27002 1.28737 1.30927 1.32559 1.32667 1.34832 1.37121 1.37812 1.39085 1.42864 1.45612 1.48207 1.49814 1.50873 1.52867 1.53341 1.55229 1.59539 1.61684 1.62631 1.66330 1.68327 1.73209 1.75039 1.77070 1.80214 1.86269 2.05203 2.05572 2.06778 2.08336 2.08719 2.28255 2.33938 2.44398 2.46023 2.48273 2.52770 2.54993 2.56170 2.59252 2.61393 2.69125 2.75855 2.76640 2.77179 2.80401 2.88386 2.93185 3.06904 3.08831 3.09518 3.10867 3.12379 3.13419 3.14129 3.15281 3.15772 3.16403 3.19935 3.20684 3.21733 3.31890 3.32542 3.33804 3.34586 3.38106 3.68000 3.70323 3.70767 3.73146 3.74400 3.89131 3.91085 3.91822 3.93438 3.95445 3.97442 4.95185 4.95821 4.96036 5.01114 5.03881 5.21227 5.22742 5.33729 5.34555 5.35008 5.39039 5.41669 5.60740 5.63058 5.67830 5.68815 5.72002 5.72748 49.87981 49.88623 49.90756 49.91426 49.92948 50.02186 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 -1.124597 0.308740 0.280320 0.421244 0.436173 0.407578 -0.787958 0.382246 -0.766154 0.430008 0.388784 0.305576 -0.773650 0.305679 -0.769039 0.310053 -0.755004 -1.00000 -1.1329 3.3699 2.9367 4.6113 -80.2618 -52.5612 -43.0980 -5.3121 5.2331 -10.1547 -21.6214 6.0791 15.5423 -5.3121 5.2331 -10.1547 -43.0735 41.1913 13.0334 30.7654 -10.7790 20.6593 -9.3751 -5.7423 0.7060 -10.7432 -1286.6516 -601.5816 -119.6428 6.7090 83.2272 -56.2312 -74.0182 8.9117 -14.1015 -351.5458 -205.4311 -118.6525 -9.3699 0.6155 -10.8978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF45 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4001111 RMSD=8.981e-10 Dipole=0.5212981,1.3747492,-1.0628682 Quadrupole=-15.7525674,5.4076188,10.3449486,-2.4876981,-5.8636437,7.8192676 PG=C01 [X(H11O6)] 0 0.7939755435 0.0085258236 -0.5612728454 0 2.8275414671 -0.4947224213 1.6822852461 0 1.2735820332 0.019551588 -1.3980273656 0 -0.5209701312 0.9689883268 -0.7936304837 0 -0.0918566438 -1.3665097823 -0.469372604 0 1.2847526785 1.3535147061 0.3382327294 0 -2.9858882055 -0.5886849655 -0.0813369421 0 -2.5371219949 0.2407848503 -0.343441349 0 2.4491321448 -1.2121072631 1.1611554528 0 1.8380081819 -0.756466435 0.5165879597 0 -2.2621594116 -1.2456325338 -0.1405294335 0 0.7736982009 2.6833643937 0.9535003607 0 -0.6739046169 -2.1777624419 -0.3370677993 0 -0.6796195178 -2.6283206969 -1.1897505153 0 -1.3441518848 1.5348588857 -0.9158293667 0 -1.2342440807 2.2683427613 -0.2990175924 0 1.5632797632 2.1331820547 0.894379931 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:.794,.0085,-.5613;2.8275,-.4947,1.6823;1.2736,.0196,-1.398;-.521,.969,-.7936;-.0919,-1.3665,-.4694;1.2848,1.3535,.3382;-2.9859,-.5887,-.0813;-2.5371,.2408,-.3434;2.4491,-1.2121,1.1612;1.838,-.7565,.5166;-2.2622,-1.2456,-.1405;.7737,2.6834,.9535;-.6739,-2.1778,-.3371;-.6796,-2.6283,-1.1898;-1.3442,1.5349,-.9158;-1.2342,2.2683,-.299;1.5633,2.1332,.8944; 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/ CONF45 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 30 276.1347522248 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) -0.0135159351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.069561 0.000000 0.964522 3.488208 0.000000 1.644859 4.414197 2.118288 0.000000 1.638251 3.729950 2.155919 2.396630 0.000000 1.690848 2.757291 2.189562 2.165551 3.153698 0.000000 3.856730 6.075784 4.499635 3.001588 3.021755 4.710260 0.000000 3.346282 5.781363 3.960121 2.190392 2.928921 4.038511 0.978831 0.000000 2.682582 0.964060 3.073812 4.171316 3.023092 2.935200 5.609981 5.407165 0.000000 1.684340 1.551301 2.141619 3.202912 2.251366 2.188589 4.863707 4.569018 0.998273 0.000000 3.330150 5.458166 3.960235 2.891855 2.198400 4.423275 0.979218 1.525193 4.887921 4.181203 0.000000 3.074038 3.853522 3.588240 2.769064 4.378953 1.551848 5.090352 4.313906 4.245574 3.627132 5.084324 0.000000 2.642877 4.378417 3.121943 3.183375 1.007182 4.094177 2.817061 3.053030 3.595903 3.009737 1.852039 5.233706 0.000000 3.085357 5.010091 3.296908 3.622529 1.567347 4.695583 3.272242 3.521125 4.161911 3.571257 2.348856 5.909286 0.964419 0.000000 2.650847 5.317182 3.062875 1.006365 3.191474 2.918338 2.810892 1.850793 5.123348 4.174702 3.029020 3.049385 3.816773 4.224772 0.000000 3.047823 5.296998 3.543173 1.562602 3.813951 2.754695 3.358311 2.410489 5.273794 4.387872 3.664662 2.402681 4.481437 5.007827 0.964642 0.000000 2.687921 3.020767 3.131532 2.923837 4.104527 0.997376 5.390317 4.682592 3.470859 2.927161 5.207822 0.964176 5.010559 5.660928 3.476781 3.044438 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:-.6066,-.0759,.7746;-3.0622,-1.0726,-.7742;-.8215,-.0966,1.7147;.5155,1.1147,.6045;.4581,-1.2758,.4419;-1.5762,1.1011,.0442;2.9226,-.025,-.78;2.4196,.7271,-.4065;-2.4236,-1.6771,-.379;-1.7512,-1.0805,.0551;2.3823,-.7944,-.5062;-1.5203,2.4584,-.706;1.1199,-1.9781,.1535;1.4524,-2.3653,.9718;1.218,1.8237,.4762;.8016,2.4854,-.0889;-2.1426,1.7822,-.4141; 1.8607334 1.2005887 0.8100218 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= 5.58D-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 -458.400111139934 -458.400111140 1 4.568367292084e+02 -1.647241444343e+03 4.558768456375e+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. PT237.700S Tue Jul 18 13:24:57 2023 -19.10772 -19.10698 -19.10366 -19.10220 -19.09891 -19.06129 -1.00148 -0.99264 -0.99112 -0.98675 -0.98086 -0.91485 -0.51855 -0.51738 -0.51304 -0.50756 -0.50022 -0.42110 -0.40059 -0.39657 -0.38480 -0.37711 -0.36905 -0.31228 -0.30917 -0.30787 -0.30479 -0.30287 -0.27103 -0.27057 0.01364 0.05243 0.05778 0.08497 0.09341 0.10901 0.11619 0.13032 0.13249 0.14703 0.15207 0.16638 0.17067 0.17768 0.18080 0.18835 0.19783 0.20880 0.22667 0.23019 0.24091 0.24575 0.25517 0.26223 0.26706 0.27602 0.27974 0.29475 0.31461 0.31674 0.32083 0.32629 0.36501 0.39976 0.46501 0.51522 0.52294 0.53424 0.54711 0.56067 0.58201 0.59362 0.60736 0.62589 0.63575 0.64644 0.93615 0.95181 0.96539 0.96774 0.98423 0.98682 1.00262 1.00875 1.02079 1.03198 1.03785 1.05878 1.06802 1.07150 1.09940 1.12173 1.19633 1.21199 1.23458 1.25864 1.27002 1.28737 1.30927 1.32559 1.32667 1.34832 1.37121 1.37812 1.39085 1.42864 1.45612 1.48207 1.49814 1.50873 1.52867 1.53341 1.55229 1.59539 1.61684 1.62631 1.66330 1.68327 1.73209 1.75039 1.77070 1.80214 1.86269 2.05203 2.05572 2.06778 2.08336 2.08719 2.28255 2.33938 2.44398 2.46023 2.48273 2.52770 2.54993 2.56170 2.59252 2.61393 2.69125 2.75855 2.76640 2.77179 2.80401 2.88386 2.93185 3.06904 3.08831 3.09518 3.10867 3.12379 3.13419 3.14129 3.15281 3.15772 3.16403 3.19935 3.20684 3.21733 3.31890 3.32542 3.33804 3.34586 3.38106 3.68000 3.70323 3.70767 3.73146 3.74400 3.89131 3.91085 3.91822 3.93438 3.95445 3.97442 4.95185 4.95821 4.96036 5.01114 5.03881 5.21227 5.22742 5.33729 5.34555 5.35008 5.39039 5.41669 5.60740 5.63058 5.67830 5.68815 5.72002 5.72748 49.87981 49.88623 49.90756 49.91426 49.92948 50.02186 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 -1.124597 0.308740 0.280320 0.421244 0.436173 0.407578 -0.787958 0.382246 -0.766154 0.430008 0.388784 0.305576 -0.773650 0.305679 -0.769039 0.310053 -0.755004 -1.00000 -1.1329 3.3699 2.9367 4.6113 -80.2618 -52.5612 -43.0980 -5.3121 5.2331 -10.1547 -21.6214 6.0791 15.5423 -5.3121 5.2331 -10.1547 -43.0735 41.1913 13.0334 30.7654 -10.7790 20.6593 -9.3751 -5.7423 0.7060 -10.7432 -1286.6516 -601.5816 -119.6428 6.7090 83.2272 -56.2312 -74.0182 8.9117 -14.1015 -351.5458 -205.4311 -118.6525 -9.3699 0.6155 -10.8978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF45 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4001111 RMSD=8.981e-10 Dipole=0.5212981,1.3747492,-1.0628682 Quadrupole=-15.7525674,5.4076188,10.3449486,-2.4876981,-5.8636437,7.8192676 PG=C01 [X(H11O6)] 0 0.7939755435 0.0085258236 -0.5612728454 0 2.8275414671 -0.4947224213 1.6822852461 0 1.2735820332 0.019551588 -1.3980273656 0 -0.5209701312 0.9689883268 -0.7936304837 0 -0.0918566438 -1.3665097823 -0.469372604 0 1.2847526785 1.3535147061 0.3382327294 0 -2.9858882055 -0.5886849655 -0.0813369421 0 -2.5371219949 0.2407848503 -0.343441349 0 2.4491321448 -1.2121072631 1.1611554528 0 1.8380081819 -0.756466435 0.5165879597 0 -2.2621594116 -1.2456325338 -0.1405294335 0 0.7736982009 2.6833643937 0.9535003607 0 -0.6739046169 -2.1777624419 -0.3370677993 0 -0.6796195178 -2.6283206969 -1.1897505153 0 -1.3441518848 1.5348588857 -0.9158293667 0 -1.2342440807 2.2683427613 -0.2990175924 0 1.5632797632 2.1331820547 0.894379931 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:.794,.0085,-.5613;2.8275,-.4947,1.6823;1.2736,.0196,-1.398;-.521,.969,-.7936;-.0919,-1.3665,-.4694;1.2848,1.3535,.3382;-2.9859,-.5887,-.0813;-2.5371,.2408,-.3434;2.4491,-1.2121,1.1612;1.838,-.7565,.5166;-2.2622,-1.2456,-.1405;.7737,2.6834,.9535;-.6739,-2.1778,-.3371;-.6796,-2.6283,-1.1898;-1.3442,1.5349,-.9158;-1.2342,2.2683,-.299;1.5633,2.1332,.8944; 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/ CONF45 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 30 276.1347522248 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) -0.0135159351 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.069561 0.000000 0.964522 3.488208 0.000000 1.644859 4.414197 2.118288 0.000000 1.638251 3.729950 2.155919 2.396630 0.000000 1.690848 2.757291 2.189562 2.165551 3.153698 0.000000 3.856730 6.075784 4.499635 3.001588 3.021755 4.710260 0.000000 3.346282 5.781363 3.960121 2.190392 2.928921 4.038511 0.978831 0.000000 2.682582 0.964060 3.073812 4.171316 3.023092 2.935200 5.609981 5.407165 0.000000 1.684340 1.551301 2.141619 3.202912 2.251366 2.188589 4.863707 4.569018 0.998273 0.000000 3.330150 5.458166 3.960235 2.891855 2.198400 4.423275 0.979218 1.525193 4.887921 4.181203 0.000000 3.074038 3.853522 3.588240 2.769064 4.378953 1.551848 5.090352 4.313906 4.245574 3.627132 5.084324 0.000000 2.642877 4.378417 3.121943 3.183375 1.007182 4.094177 2.817061 3.053030 3.595903 3.009737 1.852039 5.233706 0.000000 3.085357 5.010091 3.296908 3.622529 1.567347 4.695583 3.272242 3.521125 4.161911 3.571257 2.348856 5.909286 0.964419 0.000000 2.650847 5.317182 3.062875 1.006365 3.191474 2.918338 2.810892 1.850793 5.123348 4.174702 3.029020 3.049385 3.816773 4.224772 0.000000 3.047823 5.296998 3.543173 1.562602 3.813951 2.754695 3.358311 2.410489 5.273794 4.387872 3.664662 2.402681 4.481437 5.007827 0.964642 0.000000 2.687921 3.020767 3.131532 2.923837 4.104527 0.997376 5.390317 4.682592 3.470859 2.927161 5.207822 0.964176 5.010559 5.660928 3.476781 3.044438 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:-.6066,-.0759,.7746;-3.0622,-1.0726,-.7742;-.8215,-.0966,1.7147;.5155,1.1147,.6045;.4581,-1.2758,.4419;-1.5762,1.1011,.0442;2.9226,-.025,-.78;2.4196,.7271,-.4065;-2.4236,-1.6771,-.379;-1.7512,-1.0805,.0551;2.3823,-.7944,-.5062;-1.5203,2.4584,-.706;1.1199,-1.9781,.1535;1.4524,-2.3653,.9718;1.218,1.8237,.4762;.8016,2.4854,-.0889;-2.1426,1.7822,-.4141; 1.8607334 1.2005887 0.8100218 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= 3.55D-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 -458.404097266800 -458.415935999585 -0.011838732785 -458.415996846910 -0.000060847326 -458.416011481962 -0.000014635051 -458.416019964855 -0.000008482893 -458.416019987515 -0.000000022659 -458.416020040674 -0.000000053160 -458.416020040725 -0.000000000051 -458.416020040870 -0.000000000145 -458.416020041 9 4.567856097007e+02 -1.647393604792e+03 4.560642166924e+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. PT393.300S Tue Jul 18 13:25:47 2023 -19.10750 -19.10679 -19.10361 -19.10221 -19.09898 -19.06118 -1.00037 -0.99149 -0.98996 -0.98557 -0.97972 -0.91394 -0.51736 -0.51615 -0.51175 -0.50640 -0.49904 -0.42086 -0.40074 -0.39684 -0.38518 -0.37732 -0.36917 -0.31263 -0.30943 -0.30835 -0.30523 -0.30327 -0.27069 -0.27025 0.01233 0.05092 0.05618 0.08300 0.09211 0.10752 0.11518 0.12953 0.13155 0.14610 0.15082 0.16570 0.16905 0.17648 0.17979 0.18685 0.19584 0.20636 0.22273 0.22853 0.23660 0.24239 0.25080 0.25934 0.26376 0.27094 0.27589 0.28715 0.30411 0.31069 0.31438 0.31660 0.34940 0.38767 0.44273 0.46673 0.50097 0.50432 0.51460 0.51902 0.53053 0.54225 0.54927 0.56104 0.57946 0.61744 0.62293 0.64971 0.67356 0.68375 0.69492 0.71145 0.72558 0.74241 0.75626 0.77076 0.77426 0.77983 0.79019 0.79537 0.79701 0.82990 0.83394 0.85262 0.86785 0.87579 0.89510 0.91252 0.91913 0.93068 0.93474 0.94410 0.95886 0.97378 0.99174 0.99845 1.01442 1.02021 1.02872 1.04926 1.05216 1.05960 1.06565 1.07576 1.08390 1.09551 1.12059 1.12565 1.13385 1.14852 1.16029 1.18481 1.19344 1.20349 1.22657 1.24140 1.25144 1.28680 1.28926 1.30303 1.31642 1.33718 1.34840 1.39846 1.41714 1.45225 1.46083 1.47820 1.48605 1.51919 1.52747 1.54809 1.57787 1.59608 1.59883 1.61274 1.62412 1.64856 1.68192 1.71248 1.72405 1.81333 1.85052 1.88817 1.96608 1.98902 2.02736 2.16508 2.20173 2.23833 2.32534 2.39016 2.58926 2.67623 2.71485 2.71926 2.74132 2.75244 2.76368 2.77742 2.79674 2.84342 2.85336 3.02747 3.05532 3.10143 3.12369 3.14997 3.17428 3.19379 3.20831 3.22659 3.23729 3.26316 3.27703 3.29093 3.29332 3.33646 3.36377 3.38409 3.39188 3.41010 3.42978 3.44712 3.46678 3.47248 3.48898 3.51230 3.53549 3.57957 3.59273 3.61421 3.64556 3.77943 3.80103 3.87102 3.92761 3.98364 3.98691 3.98789 3.99706 4.02864 4.03809 4.11425 4.12012 4.14771 4.16360 4.18411 4.21062 4.21805 4.24445 4.27745 4.35123 4.36329 4.37518 4.46488 4.63457 4.66502 4.67680 4.72704 4.76524 4.77560 4.85272 4.87858 4.89633 4.97050 5.00911 5.01085 5.01153 5.01469 5.02016 5.03456 5.03809 5.04025 5.06966 5.10202 5.15028 5.16267 5.18436 5.19195 5.23656 5.25808 5.26058 5.27964 5.29843 5.31319 5.32772 5.32857 5.34607 5.36313 5.38336 5.38470 5.43154 5.44491 5.45724 5.46139 5.47481 5.49560 5.53278 5.58026 5.58984 5.59557 5.59765 5.60159 5.60650 5.61141 5.63985 5.67378 5.72104 5.73128 5.73697 5.79671 5.84408 5.90810 6.04344 6.08135 6.85956 6.91171 6.95549 6.98019 6.98703 7.00815 7.01066 7.02287 7.07000 7.07364 7.14917 14.33165 14.33781 14.34304 14.35431 14.35981 14.36256 14.36466 14.37361 14.39660 14.40042 14.41042 14.41195 14.42634 14.46347 14.47193 14.49208 14.53882 14.56724 14.63516 14.64208 14.64822 14.65589 14.68178 14.68627 15.03056 15.05184 15.05905 15.07541 15.08366 15.10406 50.01702 50.02786 50.02961 50.03402 50.05348 50.20113 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 -1.225120 0.300782 0.248008 0.559808 0.558539 0.525775 -0.859821 0.426534 -0.831532 0.526821 0.429092 0.301472 -0.846993 0.283746 -0.857974 0.295078 -0.834215 -1.00000 -1.0282 3.1599 2.7825 4.3341 -78.5577 -51.7507 -42.9012 -5.0583 5.0057 -9.7490 -20.8212 5.9858 14.8354 -5.0583 5.0057 -9.7490 -41.0610 38.8012 12.8166 29.7890 -10.0227 19.0710 -8.7185 -5.6637 0.1939 -10.1540 -1260.7514 -594.2441 -118.7595 5.2472 79.1959 -52.5988 -71.4273 8.0142 -13.4862 -344.4048 -202.4632 -117.8793 -8.8598 1.2759 -10.5736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF45water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.41602 RMSD=4.513e-09 Dipole=0.479504,1.2864428,-1.0113014 Quadrupole=-15.1491772,5.2857112,9.863466,-2.4426867,-5.6306651,7.4860939 PG=C01 [X(H11O6)] 0 0.7939755435 0.0085258236 -0.5612728454 0 2.8275414671 -0.4947224213 1.6822852461 0 1.2735820332 0.019551588 -1.3980273656 0 -0.5209701312 0.9689883268 -0.7936304837 0 -0.0918566438 -1.3665097823 -0.469372604 0 1.2847526785 1.3535147061 0.3382327294 0 -2.9858882055 -0.5886849655 -0.0813369421 0 -2.5371219949 0.2407848503 -0.343441349 0 2.4491321448 -1.2121072631 1.1611554528 0 1.8380081819 -0.756466435 0.5165879597 0 -2.2621594116 -1.2456325338 -0.1405294335 0 0.7736982009 2.6833643937 0.9535003607 0 -0.6739046169 -2.1777624419 -0.3370677993 0 -0.6796195178 -2.6283206969 -1.1897505153 0 -1.3441518848 1.5348588857 -0.9158293667 0 -1.2342440807 2.2683427613 -0.2990175924 0 1.5632797632 2.1331820547 0.894379931