Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization acidity/ CONF51 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:.6553,-.4667,-.9619;-.9379,1.2579,.9737;1.2139,-.7201,-1.7028;.8719,-1.0055,.5115;-.5425,-1.6384,-1.134;1.4191,1.925,.7043;-1.377,1.1416,-.9405;-.5731,.5546,-1.059;-.6069,1.1827,1.8839;-.0871,.3596,1.8628;-2.1042,.5174,-.8619;1.5397,.9135,-.4268;-1.2561,-2.3135,-1.2654;-1.7183,-2.0111,-2.0512;.8681,-1.2432,1.4889;.1405,-1.8654,1.5775;1.9728,1.7196,-.0546; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187245/Gau-30635.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187245/" 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/ CONF51 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 2 4 5 6 7 7 9 10 12 13 15 3 4 5 8 12 7 9 15 13 17 8 11 10 15 17 14 16 0.9618 1.5837 1.6843 1.6005 1.7244 1.9674 0.9714 1.006 0.9911 0.9616 1.0024 0.9616 0.9738 1.9029 0.9879 0.9606 0.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 8 2 5 4 4 10 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 13 15 15 15 17 4 5 8 12 5 8 12 8 12 12 8 11 11 10 14 10 16 16 12 123.1983 98.6827 124.5489 98.744 87.4606 112.2453 85.0379 83.7955 162.4057 84.359 88.3163 97.3345 103.65 103.1209 103.9149 89.6456 104.1909 98.4556 102.6575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 9 1 7 1 1 1 9 1 2 4 5 8 10 12 2 4 5 8 10 12 9 15 13 7 15 17 9 15 13 7 15 17 4 2 11 6 6 2 4 2 11 6 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.4741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.9862 179.2037 176.5645 176.2393 174.2815 179.5433 177.5336 178.1558 190.5979 189.6177 179.0809 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 3 4 4 5 5 12 12 3 4 8 12 3 3 5 5 8 8 12 12 3 4 5 8 8 11 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 9 9 15 15 2 11 2 11 2 11 2 11 14 14 14 14 10 16 10 16 10 16 10 16 6 6 6 6 10 10 4 16 -157.8896 106.0477 21.7783 -74.2844 106.7184 10.6557 -61.1378 -157.2005 -71.91 164.7872 52.1479 97.7618 157.245 -105.4542 -104.1822 -6.8815 -21.7472 75.5535 60.4459 157.7466 -177.5012 -54.7787 10.2115 58.5609 -22.3115 80.8282 21.8734 -81.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 289.1137494618 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.26D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 30 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00231 0.00277 0.00425 0.00539 0.00924 0.01047 0.01402 0.01618 0.02108 0.02194 0.02418 0.02715 0.03204 0.03386 0.03941 0.04663 0.04799 0.05253 0.05496 0.05808 0.06568 0.06898 0.07462 0.08561 0.08766 0.09355 0.09486 0.09681 0.10977 0.11264 0.14015 0.15961 0.17609 0.43529 0.46397 0.48137 0.50676 0.51516 0.53734 0.54856 0.55185 0.55287 0.56129 0.56786 -1.05929149e-07 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 1.82089 3.12115 3.20174 3.11203 3.25797 3.55535 1.84928 1.89218 1.88615 1.83052 1.89463 1.82277 1.84944 3.55510 1.87967 1.82212 1.82283 2.21104 1.80105 2.17566 1.82432 1.43452 1.89622 1.43477 1.41787 2.65745 1.43509 1.58649 1.90883 1.83163 1.80412 1.82481 1.58623 1.82760 1.89178 1.78611 2.96497 2.95351 3.14084 3.01971 3.01654 3.02946 3.07489 3.12884 3.16185 3.28447 3.28352 3.10902 -2.78809 1.60028 0.36386 -1.53095 1.75111 -0.14371 -1.02108 -2.91590 -2.20291 1.88324 -0.04415 0.90829 2.78558 -1.62081 -1.74146 0.13534 -0.36720 1.50960 1.01836 2.89515 3.12395 -0.96562 0.02042 0.96721 -0.40573 1.42596 0.41201 -1.41451 0.00000 0.00002 0.00003 0.00003 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00047 -0.00028 0.00044 -0.00031 -0.00055 0.00007 -0.00006 0.00007 -0.00005 -0.00003 0.00008 -0.00003 0.00028 -0.00004 0.00001 0.00002 0.00000 0.00019 0.00010 0.00021 -0.00015 -0.00011 -0.00007 -0.00015 -0.00040 -0.00013 0.00017 0.00012 -0.00043 0.00004 0.00011 0.00007 -0.00015 0.00039 0.00004 0.00062 0.00023 0.00018 -0.00033 -0.00020 0.00005 -0.00012 0.00005 -0.00038 0.00019 0.00051 -0.00016 -0.00026 -0.00037 -0.00025 -0.00036 -0.00040 -0.00051 -0.00016 -0.00027 -0.00003 -0.00003 0.00006 -0.00010 0.00015 0.00060 0.00026 0.00072 0.00006 0.00052 -0.00008 0.00037 0.00010 0.00007 -0.00003 0.00001 0.00013 -0.00018 -0.00014 0.00004 0.00001 0.00010 0.00035 0.00019 0.00002 -0.00020 0.00001 -0.00001 -0.00007 -0.00001 -0.00002 -0.00002 0.00002 0.00019 0.00002 -0.00002 -0.00000 -0.00006 -0.00010 0.00010 0.00010 0.00004 -0.00004 0.00001 0.00011 -0.00000 -0.00018 0.00001 -0.00013 0.00022 0.00004 0.00004 0.00019 0.00011 0.00003 0.00010 -0.00006 -0.00019 -0.00002 0.00023 -0.00013 0.00007 0.00030 0.00024 -0.00006 0.00004 -0.00011 0.00017 0.00003 0.00014 0.00008 0.00018 0.00013 0.00024 0.00010 0.00020 -0.00005 -0.00000 0.00007 -0.00016 0.00016 0.00020 0.00015 0.00018 0.00032 0.00035 0.00012 0.00015 0.00017 0.00013 0.00034 0.00011 -0.00008 0.00015 -0.00047 -0.00066 -0.00000 0.00057 0.00007 0.00063 -0.00029 -0.00074 0.00008 -0.00007 -0.00001 -0.00006 -0.00005 0.00006 -0.00001 0.00047 -0.00002 -0.00001 0.00002 -0.00006 0.00008 0.00020 0.00031 -0.00011 -0.00015 -0.00006 -0.00004 -0.00040 -0.00030 0.00018 -0.00001 -0.00021 0.00008 0.00014 0.00026 -0.00005 0.00041 0.00014 0.00056 0.00004 0.00017 -0.00010 -0.00033 0.00013 0.00017 0.00029 -0.00043 0.00023 0.00040 0.00001 -0.00023 -0.00024 -0.00018 -0.00018 -0.00027 -0.00027 -0.00007 -0.00007 -0.00008 -0.00003 0.00013 -0.00026 0.00031 0.00080 0.00041 0.00090 0.00038 0.00087 0.00003 0.00052 0.00026 0.00020 0.00031 0.00012 0.00005 -0.00004 -0.00062 -0.00062 1.82089 3.12172 3.20181 3.11266 3.25768 3.55461 1.84936 1.89211 1.88614 1.83046 1.89457 1.82283 1.84943 3.55557 1.87965 1.82211 1.82284 2.21099 1.80113 2.17586 1.82463 1.43441 1.89607 1.43470 1.41784 2.65705 1.43479 1.58667 1.90882 1.83142 1.80420 1.82495 1.58649 1.82756 1.89219 1.78625 2.96553 2.95354 3.14100 3.01961 3.01621 3.02959 3.07506 3.12913 3.16142 3.28471 3.28392 3.10903 -2.78832 1.60005 0.36369 -1.53113 1.75084 -0.14398 -1.02115 -2.91597 -2.20300 1.88321 -0.04401 0.90804 2.78589 -1.62001 -1.74105 0.13623 -0.36682 1.51047 1.01840 2.89568 3.12422 -0.96542 0.02073 0.96733 -0.40568 1.42592 0.41140 -1.41513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.001345 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.256646e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 2 4 5 6 7 7 9 10 12 13 15 3 4 5 8 12 7 9 15 13 17 8 11 10 15 17 14 16 0.9636 1.6516 1.6943 1.6468 1.724 1.8814 0.9786 1.0013 0.9981 0.9687 1.0026 0.9646 0.9787 1.8813 0.9947 0.9642 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 8 2 2 8 2 5 4 4 10 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 13 15 15 15 17 4 5 8 12 5 8 12 8 12 12 8 11 11 10 14 10 16 16 12 126.6835 103.1926 124.656 104.5258 82.1919 108.6454 82.206 81.2382 152.2608 82.2246 90.8992 109.3679 104.9445 103.3685 104.5537 90.8844 104.7139 108.3908 102.3364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 1 1 1 9 1 7 1 1 1 9 2 4 5 8 10 12 2 4 5 8 10 9 15 13 7 15 17 9 15 13 7 15 4 2 11 6 6 2 4 2 11 6 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.8805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.2235 179.9566 173.0169 172.8351 173.5754 176.178 179.2694 181.1606 188.1865 188.132 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 3 4 4 5 5 12 12 3 4 8 12 3 3 5 5 8 8 12 12 3 4 5 8 8 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 9 9 15 2 11 2 11 2 11 2 11 14 14 14 14 10 16 10 16 10 16 10 16 6 6 6 6 10 10 4 -159.7455 91.6896 20.8479 -87.717 100.3312 -8.2338 -58.5036 -167.0685 -126.2177 107.9017 -2.5293 52.0414 159.6021 -92.8656 -99.778 7.7543 -21.0388 86.4935 58.3479 165.8801 178.9893 -55.3259 1.1698 55.4172 -23.2466 81.7015 23.6065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0152789807 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:.6553,-.4667,-.9619;-.9379,1.2579,.9737;1.2139,-.7201,-1.7028;.8719,-1.0055,.5115;-.5425,-1.6384,-1.134;1.4191,1.925,.7043;-1.377,1.1416,-.9405;-.5731,.5546,-1.059;-.6069,1.1827,1.8839;-.0871,.3596,1.8628;-2.1042,.5174,-.862;1.5397,.9135,-.4268;-1.2561,-2.3135,-1.2654;-1.7183,-2.0111,-2.0512;.8681,-1.2432,1.4889;.1405,-1.8654,1.5775;1.9728,1.7196,-.0546; 0.000000 3.042820 0.000000 0.961849 3.963062 0.000000 1.583668 2.934624 2.258591 0.000000 1.684349 3.603775 2.061876 2.260236 0.000000 3.013238 2.464330 3.582239 2.987390 4.463698 0.000000 2.591764 1.967375 3.280171 3.431628 2.908992 3.337215 0.000000 1.600507 2.181606 2.287541 2.643622 2.194526 2.992641 1.002358 0.000000 3.523069 0.971356 4.449719 2.976403 4.131641 2.459118 2.927748 3.009316 0.000000 3.035238 1.523536 3.946077 2.146958 3.630475 2.461947 3.183373 2.968353 0.973753 0.000000 2.931395 2.297446 3.639755 3.614248 2.675878 4.104620 0.961597 1.544123 3.197477 3.393788 0.000000 1.724358 2.866778 2.098294 2.238080 3.368613 1.522180 2.970336 2.234384 3.165415 2.862799 3.691085 0.000000 2.675072 4.227234 2.971656 3.065339 0.991099 5.385236 3.472468 2.955554 4.750017 4.277564 2.982618 4.351200 0.000000 3.034122 4.521688 3.222707 3.779941 1.537144 5.738385 3.360058 2.979795 5.188514 4.858071 2.820751 4.669766 0.960551 0.000000 2.579673 3.127679 3.252711 1.005954 3.004342 3.310049 4.077999 3.435325 2.866498 1.902937 4.178643 2.961816 3.639263 4.451111 0.000000 2.944400 3.358861 3.636438 1.552633 2.805381 4.094397 4.205328 3.649193 3.153306 2.254714 4.082489 3.700956 3.198890 4.079668 0.961503 0.000000 2.709064 3.121356 3.040499 2.993145 4.332195 0.961626 3.512849 2.974535 3.271282 3.125609 4.326571 0.987912 5.306385 5.615106 3.518668 4.344349 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:.5099,.0323,-1.1166;-1.0064,-.7297,1.4091;.8092,.0303,-2.0306;.0964,1.3506,-.3425;2.0094,.1469,-.3582;-2.4354,-.2235,-.5338;.2121,-1.9751,.4955;.3468,-1.2779,-.2119;-1.5433,.0063,1.7463;-1.1517,.7837,1.3098;.9681,-1.8565,1.0778;-1.1815,-.1559,-1.3942;2.8998,.1832,.0758;3.2652,-.6925,-.0732;-.201,2.0766,.2872;.5488,2.1994,.8764;-2.161,-.2701,-1.4543; 1.8937503 1.2645439 1.1862688 -19.10528 -19.10461 -19.10429 -19.10334 -19.10163 -19.06036 -1.00444 -0.99343 -0.99158 -0.99077 -0.98597 -0.91581 -0.51905 -0.51534 -0.51439 -0.51089 -0.50253 -0.42537 -0.40037 -0.39633 -0.38976 -0.38257 -0.36210 -0.30948 -0.30881 -0.30827 -0.30713 -0.30658 -0.27180 -0.27075 0.01437 0.05693 0.06499 0.07153 0.09623 0.10788 0.12221 0.12858 0.13405 0.14995 0.16371 0.16976 0.17667 0.17701 0.18628 0.19656 0.20086 0.21103 0.22075 0.23538 0.24088 0.24501 0.24730 0.26443 0.26548 0.26919 0.30405 0.32047 0.32723 0.33373 0.34472 0.37351 0.43201 0.43873 0.47094 0.51946 0.53883 0.54461 0.55408 0.56775 0.57959 0.61430 0.62480 0.62605 0.63499 0.66187 0.94541 0.95358 0.96026 0.96572 0.97721 0.99903 1.00744 1.01673 1.03823 1.04241 1.06422 1.07454 1.07764 1.09180 1.11021 1.11771 1.14836 1.22146 1.23095 1.26011 1.26792 1.29485 1.30426 1.31261 1.33381 1.36453 1.37655 1.38860 1.40894 1.43865 1.46922 1.49148 1.50857 1.52464 1.55459 1.55907 1.58086 1.59694 1.61000 1.64690 1.67917 1.72020 1.73965 1.76519 1.77457 1.81121 1.88439 2.05398 2.07423 2.07989 2.09548 2.11702 2.25542 2.31315 2.34385 2.47069 2.49189 2.52424 2.57967 2.60682 2.62160 2.66449 2.71885 2.73449 2.75578 2.76498 2.78666 2.87085 2.89422 3.09236 3.09681 3.11204 3.12261 3.13682 3.13867 3.14298 3.15302 3.15581 3.16127 3.19966 3.25959 3.29483 3.32407 3.33623 3.36505 3.37258 3.40739 3.67387 3.70886 3.71931 3.75571 3.81337 3.91529 3.92030 3.93699 3.95896 3.96225 3.99463 4.96500 4.97400 4.98320 5.02250 5.06684 5.11564 5.26833 5.34098 5.35744 5.37021 5.38368 5.44495 5.61444 5.69440 5.70463 5.70829 5.73922 5.78524 49.88503 49.90307 49.91611 49.93198 49.93856 50.05096 1-A. 5.6146 -1.1828 0.4784 5.7577 -63.5876 -56.3331 -52.5494 -6.6348 -2.6527 0.1993 -6.0976 1.1570 4.9406 -6.6348 -2.6527 0.1993 7.6835 3.5003 -12.5622 16.4521 -23.5388 5.0336 36.3058 1.5098 8.4584 2.2140 -845.8133 -500.2108 -369.0667 -92.0677 -42.9045 8.0736 12.0998 -5.0826 -5.4850 -176.2260 -244.3288 -111.0264 -7.4732 5.7471 -8.3935 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:.7811,-.4572,-1.0748;-.9752,1.2055,.8429;1.3464,-.6809,-1.8224;.9084,-1.037,.4665;-.4519,-1.6159,-1.1621;1.2124,1.8395,.8188;-1.2996,1.164,-1.0098;-.5128,.5586,-1.15;-.6507,1.1382,1.7637;-.1573,.293,1.7685;-2.0717,.6136,-1.1871;1.5285,.9252,-.3659;-1.1797,-2.2983,-1.1936;-1.9947,-1.7832,-1.1999;.8555,-1.2583,1.4416;.2671,-2.0213,1.4881;1.8725,1.7222,.1197; 0.000000 3.086612 0.000000 0.963575 4.006543 0.000000 1.651643 2.952717 2.357516 0.000000 1.694289 3.500659 2.131732 2.199589 0.000000 3.007798 2.277750 3.653273 2.913931 4.316741 0.000000 2.638611 1.881412 3.326456 3.449555 2.910287 3.179686 0.000000 1.646816 2.145719 2.333490 2.679388 2.175450 2.914310 1.002594 0.000000 3.557059 0.978596 4.489732 2.974066 4.023107 2.203568 2.848555 2.974001 0.000000 3.086755 1.535690 4.013042 2.144750 3.509961 2.273689 3.127757 2.952103 0.978680 0.000000 3.049220 2.381966 3.709754 3.786796 2.755884 4.038757 0.964568 1.560246 3.316907 3.536049 0.000000 1.724041 2.794355 2.175805 2.219895 3.318672 1.529517 2.910299 2.217226 3.054424 2.792400 3.705737 0.000000 2.692268 4.057814 3.064717 2.950725 0.998106 5.185866 3.469254 2.934062 4.564539 4.066252 3.045474 4.290729 0.000000 3.078828 3.760953 3.572924 3.429550 1.552294 5.242585 3.034008 2.771773 4.373085 4.061819 2.398062 4.521521 0.964223 0.000000 2.641874 3.127326 3.350874 1.001298 2.935431 3.179925 4.064678 3.448196 2.848789 1.881277 4.356888 2.913439 3.488205 3.921300 0.000000 3.046109 3.517324 3.731099 1.556819 2.775808 4.030795 4.340528 3.771450 3.301607 2.369535 4.423710 3.702773 3.059615 3.521042 0.964598 0.000000 2.714425 2.983248 3.134251 2.943353 4.264925 0.968669 3.413211 2.942102 3.067659 2.980193 4.300397 0.994680 5.215874 5.383771 3.415503 4.296965 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:.5057,.0666,-1.2625;-.9286,-.8223,1.322;.785,.0832,-2.1846;.1915,1.3738,-.3032;1.9721,.0872,-.414;-2.3403,-.0688,-.2989;.097,-2.0217,.2976;.299,-1.3025,-.3711;-1.4392,-.0841,1.7119;-.9928,.7116,1.3579;.9354,-2.1883,.7446;-1.2156,0,-1.3332;2.8271,.1099,.1005;2.775,-.6509,.6905;-.064,2.0385,.4008;.7586,2.2302,.8667;-2.2066,-.0408,-1.2579; 1.9315696 1.3291473 1.2230801 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= 5.15D-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 2.20894531e+00 -4.65367577e-01 1.88223106e-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 0.002827758 0.000190582 -0.001882334 -0.001317044 0.000854882 -0.004291313 0.001317190 -0.000695560 -0.001720752 -0.000328934 0.000444393 -0.001412566 0.003597745 0.003536890 0.000708886 -0.002505554 0.001552929 0.003789520 -0.000444721 0.003561187 0.001169166 0.001434670 -0.001036149 0.000115895 -0.000591585 0.002737715 0.003225968 0.002564021 -0.003185729 0.000062068 -0.003333895 -0.001250782 -0.000373414 -0.002803776 -0.003696190 -0.001601660 -0.002145471 -0.004511757 0.002251376 -0.002604301 0.000514023 -0.002855112 0.001692023 0.001398963 0.003143488 -0.001834490 -0.002948564 0.000961137 0.004476362 0.002533166 -0.001290353 0.004511757 0.002339983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400960902734 -458.400962493403 -0.000001590669 -458.400962491054 0.000000002349 -458.400962515071 -0.000000024017 -458.400962516124 -0.000000001053 -458.400962516133 -0.000000000009 -458.400962516150 -0.000000000017 -458.400962516 7 4.568321874818e+02 -1.678058536322e+03 4.712311075381e+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) PT12111.600S Tue Jul 18 13:38:02 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 -1.151586 0.361615 0.294242 0.420131 0.434967 0.298576 -0.745627 0.406386 -0.752618 0.371130 0.301381 0.417947 -0.757840 0.300484 -0.757915 0.304787 -0.746061 -1.00000 -19.10899 -19.10895 -19.10456 -19.10372 -19.09885 -19.05919 -1.00487 -0.99459 -0.99043 -0.98608 -0.98365 -0.91180 -0.52319 -0.51961 -0.51171 -0.50840 -0.49885 -0.42468 -0.40076 -0.39564 -0.38898 -0.37763 -0.36406 -0.31124 -0.31093 -0.30714 -0.30647 -0.30492 -0.27009 -0.26927 0.01376 0.05682 0.06609 0.07216 0.09915 0.11026 0.12422 0.12883 0.13156 0.15301 0.16779 0.16955 0.17782 0.17980 0.18645 0.20062 0.21105 0.21197 0.22395 0.22723 0.23397 0.25015 0.25300 0.26306 0.26601 0.27806 0.29637 0.30551 0.31080 0.32790 0.35215 0.36985 0.40677 0.43191 0.47327 0.52617 0.53618 0.54422 0.56132 0.56183 0.57826 0.59889 0.61490 0.62461 0.63146 0.65219 0.95359 0.96183 0.96475 0.97460 0.98531 0.99165 1.00613 1.02735 1.03166 1.04068 1.05479 1.07195 1.07835 1.09538 1.10528 1.11589 1.14872 1.21616 1.23669 1.24579 1.26261 1.28645 1.30550 1.32880 1.33138 1.36151 1.37221 1.39860 1.42775 1.43162 1.47536 1.50091 1.51483 1.52816 1.54414 1.56645 1.57727 1.61121 1.62088 1.66367 1.67495 1.72789 1.75296 1.76929 1.78263 1.81201 1.89415 2.04812 2.06245 2.08339 2.09302 2.15711 2.23943 2.30923 2.34443 2.47252 2.50126 2.53400 2.57182 2.59898 2.61002 2.66358 2.71840 2.73204 2.76620 2.77284 2.79308 2.85429 2.87430 3.07855 3.09188 3.10298 3.11637 3.12617 3.12776 3.13958 3.14932 3.15317 3.15898 3.18427 3.23777 3.29572 3.31590 3.31745 3.33484 3.35056 3.40608 3.68047 3.70707 3.73025 3.73617 3.79824 3.90945 3.91584 3.92842 3.93770 3.94763 3.97700 4.96756 4.97948 5.00977 5.01056 5.05195 5.11623 5.23800 5.33785 5.35128 5.36508 5.37942 5.44429 5.62222 5.67103 5.68067 5.69759 5.71825 5.74968 49.88425 49.89404 49.90536 49.92147 49.93593 50.04961 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 -1.139853 0.384786 0.298440 0.402469 0.410442 0.297876 -0.758385 0.399722 -0.763884 0.382153 0.312020 0.403883 -0.746725 0.302640 -0.755823 0.314551 -0.744311 -1.00000 2.19862160e+00 -6.11763425e-01 6.94951377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5883 -1.5549 1.7664 6.0636 -69.3859 -52.4094 -50.8806 -5.1053 1.4641 -1.3825 -11.8272 5.1492 6.6780 -5.1053 1.4641 -1.3825 -10.0420 -1.1375 -16.3927 20.8094 -15.3312 19.8435 34.3204 0.8361 10.7132 -4.1562 -931.8609 -467.6974 -340.9682 -47.2158 -11.4906 -1.4341 -2.5667 4.1738 0.1489 -167.5182 -215.4617 -109.1745 -11.8225 11.7546 -4.8201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4009625 1.873E-9 2.002E-5 5.3560724,-7.5321134,2.176041,-3.4551108,-1.0851411,-4.0950614 C01[X(H11O6)] -1.7684333 -1.3314751 -0.889363 0.000045488 0.000014463 -0.000017880 -0.000010997 0.000012403 -0.000045092 0.000005996 -0.000034357 0.000013309 -0.000005600 -0.000025741 0.000021399 -0.000026145 -0.000052215 0.000006163 0.000030727 0.000006449 -0.000016496 0.000031827 0.000029141 -0.000008209 -0.000009050 0.000017098 -0.000000449 -0.000005017 0.000008166 0.000008186 -0.000007775 0.000009268 0.000022143 -0.000004388 -0.000013408 -0.000003673 0.000008261 0.000007129 0.000000203 0.000007072 0.000039720 -0.000003390 -0.000004129 -0.000010820 -0.000002901 -0.000005897 0.000022111 0.000000668 -0.000016430 -0.000002664 0.000007344 -0.000033944 -0.000026742 0.000018674 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:.7811,-.4572,-1.0748;-.9752,1.2055,.843;1.3464,-.6809,-1.8224;.9084,-1.037,.4665;-.4519,-1.6159,-1.1621;1.2124,1.8395,.8188;-1.2996,1.164,-1.0098;-.5128,.5586,-1.15;-.6507,1.1382,1.7637;-.1573,.293,1.7685;-2.0717,.6136,-1.1871;1.5285,.9252,-.3659;-1.1797,-2.2983,-1.1936;-1.9947,-1.7832,-1.1999;.8555,-1.2583,1.4416;.2671,-2.0213,1.4881;1.8725,1.7222,.1197; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization acidity/ CONF51 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:.7811,-.4572,-1.0748;-.9752,1.2055,.8429;1.3464,-.6809,-1.8224;.9084,-1.037,.4665;-.4519,-1.6159,-1.1621;1.2124,1.8395,.8188;-1.2996,1.164,-1.0098;-.5128,.5586,-1.15;-.6507,1.1382,1.7637;-.1573,.293,1.7685;-2.0717,.6136,-1.1871;1.5285,.9252,-.3659;-1.1797,-2.2983,-1.1936;-1.9947,-1.7832,-1.1999;.8555,-1.2583,1.4416;.2671,-2.0213,1.4881;1.8725,1.7222,.1197; Optimization acidity/ CONF51 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/CONF51/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 2 4 5 6 7 7 9 10 12 13 15 3 4 5 8 12 7 9 15 13 17 8 11 10 15 17 14 16 0.9636 1.6516 1.6943 1.6468 1.724 1.8814 0.9786 1.0013 0.9981 0.9687 1.0026 0.9646 0.9787 1.8813 0.9947 0.9642 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 8 2 2 8 2 5 4 4 10 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 13 15 15 15 17 4 5 8 12 5 8 12 8 12 12 8 11 11 10 14 10 16 16 12 126.6835 103.1926 124.656 104.5258 82.1919 108.6454 82.206 81.2382 152.2608 82.2246 90.8992 109.3679 104.9445 103.3685 104.5537 90.8844 104.7139 108.3908 102.3364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 1 1 1 9 1 7 1 1 1 9 1 2 4 5 8 10 12 2 4 5 8 10 12 9 15 13 7 15 17 9 15 13 7 15 17 4 2 11 6 6 2 4 2 11 6 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.8805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.2235 179.9566 173.0169 172.8351 173.5754 176.178 179.2694 181.1606 188.1865 188.132 178.1337 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 3 4 4 5 5 12 12 3 4 8 12 3 3 5 5 8 8 12 12 3 4 5 8 8 11 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 9 9 15 15 2 11 2 11 2 11 2 11 14 14 14 14 10 16 10 16 10 16 10 16 6 6 6 6 10 10 4 16 -159.7455 91.6896 20.8479 -87.717 100.3312 -8.2338 -58.5036 -167.0685 -126.2177 107.9017 -2.5293 52.0414 159.6021 -92.8656 -99.778 7.7543 -21.0388 86.4935 58.3479 165.8801 178.9893 -55.3259 1.1698 55.4172 -23.2466 81.7015 23.6065 -81.0454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00113 0.00150 0.00191 0.00240 0.00265 0.00432 0.00644 0.00715 0.00759 0.00765 0.00962 0.01084 0.01296 0.01351 0.01425 0.01615 0.01783 0.01913 0.01943 0.02091 0.02302 0.02512 0.02867 0.03064 0.03305 0.04055 0.07189 0.07956 0.08524 0.09338 0.10113 0.14590 0.15339 0.39362 0.39602 0.41970 0.43371 0.45978 0.46398 0.50673 0.52764 0.52805 0.52863 0.53123 Angle between quadratic step and forces= 67.88 degrees. 1 2 3 0.00102583 0.00000108 0.00000000 0.00000112 0.00000045 0.00000045 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 1.82089 3.12115 3.20174 3.11203 3.25797 3.55535 1.84928 1.89218 1.88615 1.83052 1.89463 1.82277 1.84944 3.55510 1.87967 1.82212 1.82283 2.21104 1.80105 2.17566 1.82432 1.43452 1.89622 1.43477 1.41787 2.65745 1.43509 1.58649 1.90883 1.83163 1.80412 1.82481 1.58623 1.82760 1.89178 1.78611 2.96497 2.95351 3.14084 3.01971 3.01654 3.02946 3.07489 3.12884 3.16185 3.28447 3.28352 3.10902 -2.78809 1.60028 0.36386 -1.53095 1.75111 -0.14371 -1.02108 -2.91590 -2.20291 1.88324 -0.04415 0.90829 2.78558 -1.62081 -1.74146 0.13534 -0.36720 1.50960 1.01836 2.89515 3.12395 -0.96562 0.02042 0.96721 -0.40573 1.42596 0.41201 -1.41451 0.00000 0.00002 0.00003 0.00003 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00038 0.00176 0.00182 -0.00073 -0.00111 0.00011 -0.00002 -0.00024 -0.00009 -0.00025 0.00005 -0.00002 0.00062 0.00004 -0.00002 0.00001 -0.00105 -0.00102 0.00177 0.00177 -0.00028 -0.00075 0.00034 -0.00023 -0.00075 -0.00096 0.00062 -0.00252 -0.00015 0.00006 0.00018 0.00098 0.00005 0.00099 0.00035 0.00073 0.00003 0.00010 -0.00017 -0.00050 0.00034 0.00072 0.00080 -0.00051 0.00029 0.00074 -0.00022 -0.00179 0.00073 -0.00003 0.00248 -0.00024 0.00228 -0.00029 0.00222 -0.00398 -0.00288 -0.00217 -0.00429 0.00207 0.00332 0.00069 0.00195 0.00058 0.00183 -0.00028 0.00097 0.00197 0.00098 0.00178 0.00032 0.00028 0.00031 -0.00148 -0.00182 -0.00000 0.00038 0.00176 0.00182 -0.00073 -0.00111 0.00011 -0.00002 -0.00024 -0.00009 -0.00025 0.00005 -0.00002 0.00062 0.00004 -0.00002 0.00001 -0.00105 -0.00102 0.00176 0.00177 -0.00028 -0.00075 0.00034 -0.00023 -0.00075 -0.00096 0.00062 -0.00252 -0.00015 0.00006 0.00018 0.00098 0.00005 0.00099 0.00035 0.00072 0.00003 0.00010 -0.00017 -0.00050 0.00034 0.00072 0.00080 -0.00051 0.00029 0.00074 -0.00022 -0.00179 0.00072 -0.00003 0.00248 -0.00024 0.00228 -0.00029 0.00222 -0.00398 -0.00288 -0.00217 -0.00429 0.00207 0.00332 0.00069 0.00195 0.00058 0.00183 -0.00028 0.00097 0.00197 0.00098 0.00178 0.00032 0.00028 0.00031 -0.00148 -0.00182 1.82089 3.12153 3.20350 3.11385 3.25724 3.55424 1.84939 1.89216 1.88591 1.83042 1.89437 1.82282 1.84942 3.55572 1.87971 1.82210 1.82283 2.20999 1.80003 2.17742 1.82608 1.43424 1.89547 1.43511 1.41764 2.65671 1.43413 1.58711 1.90631 1.83147 1.80418 1.82498 1.58721 1.82765 1.89276 1.78646 2.96570 2.95354 3.14093 3.01954 3.01604 3.02981 3.07561 3.12964 3.16134 3.28477 3.28426 3.10880 -2.78987 1.60101 0.36383 -1.52847 1.75087 -0.14143 -1.02137 -2.91368 -2.20689 1.88036 -0.04632 0.90400 2.78765 -1.61749 -1.74076 0.13728 -0.36662 1.51143 1.01808 2.89612 3.12593 -0.96464 0.02219 0.96754 -0.40545 1.42627 0.41053 -1.41633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.004208 0.001026 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.073129e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.6040502115 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) -0.0156124520 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.086612 0.000000 0.963575 4.006543 0.000000 1.651643 2.952717 2.357516 0.000000 1.694289 3.500659 2.131732 2.199589 0.000000 3.007798 2.277750 3.653273 2.913931 4.316741 0.000000 2.638611 1.881412 3.326456 3.449555 2.910287 3.179686 0.000000 1.646816 2.145719 2.333490 2.679388 2.175450 2.914310 1.002594 0.000000 3.557059 0.978596 4.489732 2.974066 4.023107 2.203568 2.848555 2.974001 0.000000 3.086755 1.535690 4.013042 2.144750 3.509961 2.273689 3.127757 2.952103 0.978680 0.000000 3.049220 2.381966 3.709754 3.786796 2.755884 4.038757 0.964568 1.560246 3.316907 3.536049 0.000000 1.724041 2.794355 2.175805 2.219895 3.318672 1.529517 2.910299 2.217226 3.054424 2.792400 3.705737 0.000000 2.692268 4.057814 3.064717 2.950725 0.998106 5.185866 3.469254 2.934062 4.564539 4.066252 3.045474 4.290729 0.000000 3.078828 3.760953 3.572924 3.429550 1.552294 5.242585 3.034008 2.771773 4.373085 4.061819 2.398062 4.521521 0.964223 0.000000 2.641874 3.127326 3.350874 1.001298 2.935431 3.179925 4.064678 3.448196 2.848789 1.881277 4.356888 2.913439 3.488205 3.921300 0.000000 3.046109 3.517324 3.731099 1.556819 2.775808 4.030795 4.340528 3.771450 3.301607 2.369535 4.423710 3.702773 3.059615 3.521042 0.964598 0.000000 2.714425 2.983248 3.134251 2.943353 4.264925 0.968669 3.413211 2.942102 3.067659 2.980193 4.300397 0.994680 5.215874 5.383771 3.415503 4.296965 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:.5057,.0666,-1.2625;-.9286,-.8223,1.322;.785,.0832,-2.1846;.1915,1.3738,-.3032;1.9721,.0872,-.414;-2.3403,-.0688,-.2989;.097,-2.0217,.2976;.299,-1.3025,-.3711;-1.4392,-.0841,1.7119;-.9928,.7116,1.3579;.9354,-2.1883,.7446;-1.2156,0,-1.3332;2.8271,.1099,.1005;2.775,-.6509,.6905;-.064,2.0385,.4008;.7586,2.2302,.8667;-2.2066,-.0408,-1.2579; 1.9315696 1.3291473 1.2230801 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= 5.15D-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 -458.400962516141 -458.400962516 1 4.568321852958e+02 -1.678058538343e+03 4.712311117453e+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. 5172 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343777. 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= 2.96D+01 1.37D+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= 1.40D+00 1.31D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.85D-02 1.94D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.69D-05 8.42D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.72D-08 4.86D-05. 33 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.24D-10 1.45D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.23D-13 3.67D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.87D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.722 -0.567 70.903 1.145 -0.253 70.604 65.693 -0.326 63.992 0.998 -0.767 65.591 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2229.900S Tue Jul 18 13:42:45 2023 -19.10899 -19.10895 -19.10456 -19.10372 -19.09885 -19.05919 -1.00487 -0.99459 -0.99043 -0.98608 -0.98365 -0.91180 -0.52319 -0.51961 -0.51171 -0.50840 -0.49885 -0.42468 -0.40076 -0.39564 -0.38898 -0.37763 -0.36406 -0.31124 -0.31093 -0.30714 -0.30647 -0.30492 -0.27009 -0.26927 0.01376 0.05682 0.06609 0.07216 0.09915 0.11026 0.12422 0.12883 0.13156 0.15301 0.16779 0.16955 0.17782 0.17980 0.18645 0.20062 0.21105 0.21197 0.22395 0.22723 0.23397 0.25015 0.25300 0.26306 0.26601 0.27806 0.29637 0.30551 0.31080 0.32790 0.35215 0.36985 0.40677 0.43191 0.47327 0.52617 0.53618 0.54422 0.56132 0.56183 0.57826 0.59889 0.61490 0.62461 0.63146 0.65219 0.95359 0.96183 0.96475 0.97460 0.98531 0.99165 1.00613 1.02735 1.03166 1.04068 1.05479 1.07195 1.07835 1.09538 1.10528 1.11589 1.14872 1.21616 1.23669 1.24579 1.26261 1.28645 1.30550 1.32880 1.33138 1.36151 1.37221 1.39860 1.42775 1.43162 1.47536 1.50091 1.51483 1.52816 1.54414 1.56645 1.57727 1.61121 1.62088 1.66367 1.67495 1.72789 1.75296 1.76929 1.78263 1.81201 1.89415 2.04812 2.06245 2.08339 2.09302 2.15711 2.23943 2.30923 2.34443 2.47252 2.50126 2.53400 2.57182 2.59898 2.61002 2.66358 2.71840 2.73204 2.76620 2.77284 2.79308 2.85429 2.87430 3.07855 3.09188 3.10298 3.11637 3.12617 3.12776 3.13958 3.14932 3.15317 3.15898 3.18427 3.23777 3.29572 3.31590 3.31745 3.33484 3.35056 3.40608 3.68047 3.70707 3.73025 3.73617 3.79824 3.90945 3.91584 3.92842 3.93770 3.94763 3.97700 4.96756 4.97948 5.00977 5.01056 5.05195 5.11623 5.23800 5.33785 5.35128 5.36508 5.37942 5.44429 5.62222 5.67103 5.68067 5.69759 5.71825 5.74968 49.88425 49.89405 49.90536 49.92147 49.93593 50.04961 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 -1.139853 0.384786 0.298440 0.402469 0.410442 0.297876 -0.758385 0.399722 -0.763884 0.382153 0.312020 0.403883 -0.746725 0.302640 -0.755823 0.314551 -0.744311 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.841413 -0.046642 0.003054 -0.033643 -0.038803 -0.042552 -1.00000 2.19862141e+00 -6.11763468e-01 6.94951521e-01 7.17215461e+01 -5.67361170e-01 7.09033868e+01 1.14511332e+00 -2.52803417e-01 7.06041949e+01 -15.5941 -0.0010 -0.0009 -0.0006 9.9376 20.1585 47.2855 62.4242 77.9611 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 46.6458 62.2636 77.8623 101.1337 117.2462 136.4379 165.3198 167.1527 184.8587 203.9244 236.0903 266.8309 269.7614 278.9377 309.9564 393.4950 399.2511 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0.108002e+01 0.033430 0.076975 22 0.107196e+01 0.030178 0.069487 23 0.105538e+01 0.023407 0.053897 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.489777e+06 5.689999 13.101706 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5883 -1.5549 1.7664 6.0636 -69.3859 -52.4094 -50.8806 -5.1053 1.4641 -1.3825 -11.8272 5.1492 6.6780 -5.1053 1.4641 -1.3825 -10.0420 -1.1375 -16.3927 20.8094 -15.3312 19.8435 34.3204 0.8361 10.7132 -4.1562 -931.8609 -467.6974 -340.9682 -47.2158 -11.4906 -1.4341 -2.5667 4.1738 0.1489 -167.5182 -215.4617 -109.1745 -11.8225 11.7546 -4.8201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4009625 1.269E-9 2.002E-5 0.1323052 0.1467477 -458.2542149 -458.2532707 -458.3084049 5.3560718,-7.5321134,2.1760416,-3.4551113,-1.0851411,-4.0950608 C01[X(H11O6)] -1.7684334 -1.3314749 -0.8893628 -1.5148015 -0.189192 -0.2020523 -0.176524 -1.6508905 -0.0026056 -0.1794733 0.0178257 -1.3094624 0.465526 0.0201121 0.1487737 0.0128523 0.3758388 -0.0649109 0.1065312 -0.0216573 0.8096849 0.2761372 0.0606521 0.1122958 0.0567994 0.3556 -0.031237 0.1143218 -0.0351003 0.1910099 0.3827243 -0.0084124 -0.0615024 -0.0199401 0.4578701 -0.3122669 -0.0215504 -0.3008276 1.231568 0.935713 0.5280243 0.0566329 0.4583759 0.7318559 0.0340046 0.0177788 0.0081631 0.4220177 0.4615381 0.023886 -0.010673 -0.0305579 0.3883827 -0.0073332 -0.0641124 -0.0555954 0.4248413 -1.1599564 0.3278138 -0.0290127 0.331345 -0.8509412 0.0531015 0.0219289 0.0438426 -1.1023564 1.0386515 -0.4899449 -0.0398261 -0.4507005 0.6644777 -0.0009754 -0.0556975 0.0148737 0.3891693 -1.0740677 0.04273 -0.0079841 0.0323547 -0.9998248 0.1024117 -0.018281 0.0941542 -1.0203569 0.5432448 -0.1891637 -0.0394795 -0.1911373 0.7412215 0.0134976 -0.005944 -0.0348773 0.3658703 0.3443297 -0.0281563 -0.0064319 -0.0874462 0.2958117 -0.0456017 -0.0299245 -0.044573 0.4149425 0.4606072 0.1913364 0.1570797 0.2590856 0.9551526 0.3026632 0.2183018 0.355413 0.5855957 -1.1127089 -0.3619921 -0.0324232 -0.3703318 -0.9136568 -0.020064 -0.0138868 -0.0080731 -0.9520983 0.3233452 0.0325378 -0.001018 0.1050481 0.276412 -0.0023961 0.0045614 -0.0037628 0.4461232 -0.8620651 0.2030597 0.0882529 0.2327791 -0.972899 0.1703425 0.0782225 0.2064268 -1.2691562 0.3687224 -0.079565 -0.0044977 -0.0786937 0.3298176 -0.0061659 -0.0461411 -0.0568258 0.3687296 -0.8769399 -0.0837258 -0.1281342 -0.0833086 -1.1842284 -0.1824644 -0.1266354 -0.1794068 -0.9961221 72.0566035|0.8932687|70.8518609|0.65531|-0.114532|70.3206633 0.000045487 0.000014465 -0.000017875 -0.000010984 0.000012402 -0.000045063 0.000005999 -0.000034358 0.000013304 -0.000005600 -0.000025747 0.000021412 -0.000026154 -0.000052224 0.000006159 0.000030722 0.000006448 -0.000016493 0.000031829 0.000029127 -0.000008214 -0.000009064 0.000017106 -0.000000450 -0.000005016 0.000008142 0.000008165 -0.000007790 0.000009299 0.000022141 -0.000004379 -0.000013401 -0.000003672 0.000008264 0.000007132 0.000000206 0.000007079 0.000039729 -0.000003388 -0.000004126 -0.000010821 -0.000002900 -0.000005902 0.000022105 0.000000656 -0.000016423 -0.000002658 0.000007343 -0.000033943 -0.000026746 0.000018669 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:.7811,-.4572,-1.0748;-.9752,1.2055,.843;1.3464,-.6809,-1.8224;.9084,-1.037,.4665;-.4519,-1.6159,-1.1621;1.2124,1.8395,.8188;-1.2996,1.164,-1.0098;-.5128,.5586,-1.15;-.6507,1.1382,1.7637;-.1573,.293,1.7685;-2.0717,.6136,-1.1871;1.5285,.9252,-.3659;-1.1797,-2.2983,-1.1936;-1.9947,-1.7832,-1.1999;.8555,-1.2583,1.4416;.2671,-2.0213,1.4881;1.8725,1.7222,.1197; 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:.7811,-.4572,-1.0748;-.9752,1.2055,.8429;1.3464,-.6809,-1.8224;.9084,-1.037,.4665;-.4519,-1.6159,-1.1621;1.2124,1.8395,.8188;-1.2996,1.164,-1.0098;-.5128,.5586,-1.15;-.6507,1.1382,1.7637;-.1573,.293,1.7685;-2.0717,.6136,-1.1871;1.5285,.9252,-.3659;-1.1797,-2.2983,-1.1936;-1.9947,-1.7832,-1.1999;.8555,-1.2583,1.4416;.2671,-2.0213,1.4881;1.8725,1.7222,.1197; 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/ CONF51 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 30 291.6040502115 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) -0.0156124520 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.086612 0.000000 0.963575 4.006543 0.000000 1.651643 2.952717 2.357516 0.000000 1.694289 3.500659 2.131732 2.199589 0.000000 3.007798 2.277750 3.653273 2.913931 4.316741 0.000000 2.638611 1.881412 3.326456 3.449555 2.910287 3.179686 0.000000 1.646816 2.145719 2.333490 2.679388 2.175450 2.914310 1.002594 0.000000 3.557059 0.978596 4.489732 2.974066 4.023107 2.203568 2.848555 2.974001 0.000000 3.086755 1.535690 4.013042 2.144750 3.509961 2.273689 3.127757 2.952103 0.978680 0.000000 3.049220 2.381966 3.709754 3.786796 2.755884 4.038757 0.964568 1.560246 3.316907 3.536049 0.000000 1.724041 2.794355 2.175805 2.219895 3.318672 1.529517 2.910299 2.217226 3.054424 2.792400 3.705737 0.000000 2.692268 4.057814 3.064717 2.950725 0.998106 5.185866 3.469254 2.934062 4.564539 4.066252 3.045474 4.290729 0.000000 3.078828 3.760953 3.572924 3.429550 1.552294 5.242585 3.034008 2.771773 4.373085 4.061819 2.398062 4.521521 0.964223 0.000000 2.641874 3.127326 3.350874 1.001298 2.935431 3.179925 4.064678 3.448196 2.848789 1.881277 4.356888 2.913439 3.488205 3.921300 0.000000 3.046109 3.517324 3.731099 1.556819 2.775808 4.030795 4.340528 3.771450 3.301607 2.369535 4.423710 3.702773 3.059615 3.521042 0.964598 0.000000 2.714425 2.983248 3.134251 2.943353 4.264925 0.968669 3.413211 2.942102 3.067659 2.980193 4.300397 0.994680 5.215874 5.383771 3.415503 4.296965 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:.5057,.0666,-1.2625;-.9286,-.8223,1.322;.785,.0832,-2.1846;.1915,1.3738,-.3032;1.9721,.0872,-.414;-2.3403,-.0688,-.2989;.097,-2.0217,.2976;.299,-1.3025,-.3711;-1.4392,-.0841,1.7119;-.9928,.7116,1.3579;.9354,-2.1883,.7446;-1.2156,0,-1.3332;2.8271,.1099,.1005;2.775,-.6509,.6905;-.064,2.0385,.4008;.7586,2.2302,.8667;-2.2066,-.0408,-1.2579; 1.9315696 1.3291473 1.2230801 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= 5.15D-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 -458.400962516150 -458.400962516 1 4.568321884988e+02 -1.678058539638e+03 4.712311098378e+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. PT72.200S Tue Jul 18 13:42:55 2023 -19.10899 -19.10895 -19.10456 -19.10372 -19.09885 -19.05919 -1.00487 -0.99459 -0.99043 -0.98608 -0.98365 -0.91180 -0.52319 -0.51961 -0.51171 -0.50840 -0.49885 -0.42468 -0.40076 -0.39564 -0.38898 -0.37763 -0.36406 -0.31124 -0.31093 -0.30714 -0.30647 -0.30492 -0.27009 -0.26927 0.01376 0.05682 0.06609 0.07216 0.09915 0.11026 0.12422 0.12883 0.13156 0.15301 0.16779 0.16955 0.17782 0.17980 0.18645 0.20062 0.21105 0.21197 0.22395 0.22723 0.23397 0.25015 0.25300 0.26306 0.26601 0.27806 0.29637 0.30551 0.31080 0.32790 0.35215 0.36985 0.40677 0.43191 0.47327 0.52617 0.53618 0.54422 0.56132 0.56183 0.57826 0.59889 0.61490 0.62461 0.63146 0.65219 0.95359 0.96183 0.96475 0.97460 0.98531 0.99165 1.00613 1.02735 1.03166 1.04068 1.05479 1.07195 1.07835 1.09538 1.10528 1.11589 1.14872 1.21616 1.23669 1.24579 1.26261 1.28645 1.30550 1.32880 1.33138 1.36151 1.37221 1.39860 1.42775 1.43162 1.47536 1.50091 1.51483 1.52816 1.54414 1.56645 1.57727 1.61121 1.62088 1.66367 1.67495 1.72789 1.75296 1.76929 1.78263 1.81201 1.89415 2.04812 2.06245 2.08339 2.09302 2.15711 2.23943 2.30923 2.34443 2.47252 2.50126 2.53400 2.57182 2.59898 2.61002 2.66358 2.71840 2.73204 2.76620 2.77284 2.79308 2.85429 2.87430 3.07855 3.09188 3.10298 3.11637 3.12617 3.12776 3.13958 3.14932 3.15317 3.15898 3.18427 3.23777 3.29572 3.31590 3.31745 3.33484 3.35056 3.40608 3.68047 3.70707 3.73025 3.73617 3.79824 3.90945 3.91584 3.92842 3.93770 3.94763 3.97700 4.96756 4.97948 5.00977 5.01056 5.05195 5.11623 5.23800 5.33785 5.35128 5.36508 5.37942 5.44429 5.62222 5.67103 5.68067 5.69759 5.71825 5.74968 49.88425 49.89404 49.90536 49.92147 49.93593 50.04961 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 -1.139853 0.384786 0.298440 0.402469 0.410442 0.297876 -0.758385 0.399722 -0.763884 0.382153 0.312020 0.403883 -0.746725 0.302640 -0.755823 0.314551 -0.744311 -1.00000 5.5883 -1.5549 1.7664 6.0636 -69.3859 -52.4094 -50.8806 -5.1053 1.4641 -1.3825 -11.8272 5.1492 6.6780 -5.1053 1.4641 -1.3825 -10.0420 -1.1375 -16.3927 20.8094 -15.3312 19.8436 34.3204 0.8361 10.7132 -4.1562 -931.8609 -467.6974 -340.9682 -47.2158 -11.4906 -1.4341 -2.5667 4.1738 0.1489 -167.5182 -215.4617 -109.1745 -11.8225 11.7546 -4.8201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF51water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4009625 RMSD=1.636e-09 Dipole=-1.7684333,-1.3314751,-0.8893631 Quadrupole=5.3560726,-7.5321138,2.1760412,-3.4551111,-1.0851408,-4.0950619 PG=C01 [X(H11O6)] 0 0.7811291339 -0.4572493257 -1.0747810589 0 -0.9752087931 1.205507365 0.8429502427 0 1.3463875935 -0.6808697559 -1.8224128022 0 0.9083958375 -1.0370073719 0.4665197866 0 -0.4519463876 -1.6159159924 -1.1621376982 0 1.2123863792 1.8395320327 0.8188038766 0 -1.2996300151 1.1640118214 -1.0098155332 0 -0.5128165358 0.5586483128 -1.1500063584 0 -0.650682254 1.1382237104 1.7637138564 0 -0.1572817157 0.2930327186 1.7685474825 0 -2.0716517912 0.6136195796 -1.1871343848 0 1.5284862158 0.9252494658 -0.3659281849 0 -1.1796732586 -2.2982950393 -1.1935699369 0 -1.9947419888 -1.7831745588 -1.1998657208 0 0.8554630675 -1.258311099 1.4416199088 0 0.2670826127 -2.0212633978 1.4881074452 0 1.8725330096 1.7222450138 0.119683606 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:.7811,-.4572,-1.0748;-.9752,1.2055,.8429;1.3464,-.6809,-1.8224;.9084,-1.037,.4665;-.4519,-1.6159,-1.1621;1.2124,1.8395,.8188;-1.2996,1.164,-1.0098;-.5128,.5586,-1.15;-.6507,1.1382,1.7637;-.1573,.293,1.7685;-2.0717,.6136,-1.1871;1.5285,.9252,-.3659;-1.1797,-2.2983,-1.1936;-1.9947,-1.7832,-1.1999;.8555,-1.2583,1.4416;.2671,-2.0213,1.4881;1.8725,1.7222,.1197; 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/ CONF51 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 30 291.6040502115 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) -0.0156124520 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.086612 0.000000 0.963575 4.006543 0.000000 1.651643 2.952717 2.357516 0.000000 1.694289 3.500659 2.131732 2.199589 0.000000 3.007798 2.277750 3.653273 2.913931 4.316741 0.000000 2.638611 1.881412 3.326456 3.449555 2.910287 3.179686 0.000000 1.646816 2.145719 2.333490 2.679388 2.175450 2.914310 1.002594 0.000000 3.557059 0.978596 4.489732 2.974066 4.023107 2.203568 2.848555 2.974001 0.000000 3.086755 1.535690 4.013042 2.144750 3.509961 2.273689 3.127757 2.952103 0.978680 0.000000 3.049220 2.381966 3.709754 3.786796 2.755884 4.038757 0.964568 1.560246 3.316907 3.536049 0.000000 1.724041 2.794355 2.175805 2.219895 3.318672 1.529517 2.910299 2.217226 3.054424 2.792400 3.705737 0.000000 2.692268 4.057814 3.064717 2.950725 0.998106 5.185866 3.469254 2.934062 4.564539 4.066252 3.045474 4.290729 0.000000 3.078828 3.760953 3.572924 3.429550 1.552294 5.242585 3.034008 2.771773 4.373085 4.061819 2.398062 4.521521 0.964223 0.000000 2.641874 3.127326 3.350874 1.001298 2.935431 3.179925 4.064678 3.448196 2.848789 1.881277 4.356888 2.913439 3.488205 3.921300 0.000000 3.046109 3.517324 3.731099 1.556819 2.775808 4.030795 4.340528 3.771450 3.301607 2.369535 4.423710 3.702773 3.059615 3.521042 0.964598 0.000000 2.714425 2.983248 3.134251 2.943353 4.264925 0.968669 3.413211 2.942102 3.067659 2.980193 4.300397 0.994680 5.215874 5.383771 3.415503 4.296965 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:.5057,.0666,-1.2625;-.9286,-.8223,1.322;.785,.0832,-2.1846;.1915,1.3738,-.3032;1.9721,.0872,-.414;-2.3403,-.0688,-.2989;.097,-2.0217,.2976;.299,-1.3025,-.3711;-1.4392,-.0841,1.7119;-.9928,.7116,1.3579;.9354,-2.1883,.7446;-1.2156,0,-1.3332;2.8271,.1099,.1005;2.775,-.6509,.6905;-.064,2.0385,.4008;.7586,2.2302,.8667;-2.2066,-.0408,-1.2579; 1.9315696 1.3291473 1.2230801 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= 5.15D-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 -458.400962516151 -458.400962516 1 4.568321884988e+02 -1.678058539638e+03 4.712311098378e+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. PT376.600S Tue Jul 18 13:43:48 2023 -19.10899 -19.10895 -19.10456 -19.10372 -19.09885 -19.05919 -1.00487 -0.99459 -0.99043 -0.98608 -0.98365 -0.91180 -0.52319 -0.51961 -0.51171 -0.50840 -0.49885 -0.42468 -0.40076 -0.39564 -0.38898 -0.37763 -0.36406 -0.31124 -0.31093 -0.30714 -0.30647 -0.30492 -0.27009 -0.26927 0.01376 0.05682 0.06609 0.07216 0.09915 0.11026 0.12422 0.12883 0.13156 0.15301 0.16779 0.16955 0.17782 0.17980 0.18645 0.20062 0.21105 0.21197 0.22395 0.22723 0.23397 0.25015 0.25300 0.26306 0.26601 0.27806 0.29637 0.30551 0.31080 0.32790 0.35215 0.36985 0.40677 0.43191 0.47327 0.52617 0.53618 0.54422 0.56132 0.56183 0.57826 0.59889 0.61490 0.62461 0.63146 0.65219 0.95359 0.96183 0.96475 0.97460 0.98531 0.99165 1.00613 1.02735 1.03166 1.04068 1.05479 1.07195 1.07835 1.09538 1.10528 1.11589 1.14872 1.21616 1.23669 1.24579 1.26261 1.28645 1.30550 1.32880 1.33138 1.36151 1.37221 1.39860 1.42775 1.43162 1.47536 1.50091 1.51483 1.52816 1.54414 1.56645 1.57727 1.61121 1.62088 1.66367 1.67495 1.72789 1.75296 1.76929 1.78263 1.81201 1.89415 2.04812 2.06245 2.08339 2.09302 2.15711 2.23943 2.30923 2.34443 2.47252 2.50126 2.53400 2.57182 2.59898 2.61002 2.66358 2.71840 2.73204 2.76620 2.77284 2.79308 2.85429 2.87430 3.07855 3.09188 3.10298 3.11637 3.12617 3.12776 3.13958 3.14932 3.15317 3.15898 3.18427 3.23777 3.29572 3.31590 3.31745 3.33484 3.35056 3.40608 3.68047 3.70707 3.73025 3.73617 3.79824 3.90945 3.91584 3.92842 3.93770 3.94763 3.97700 4.96756 4.97948 5.00977 5.01056 5.05195 5.11623 5.23800 5.33785 5.35128 5.36508 5.37942 5.44429 5.62222 5.67103 5.68067 5.69759 5.71825 5.74968 49.88425 49.89404 49.90536 49.92147 49.93593 50.04961 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 -1.139853 0.384786 0.298440 0.402469 0.410442 0.297876 -0.758385 0.399722 -0.763884 0.382153 0.312020 0.403883 -0.746725 0.302640 -0.755823 0.314551 -0.744311 -1.00000 5.5883 -1.5549 1.7664 6.0636 -69.3859 -52.4094 -50.8806 -5.1053 1.4641 -1.3825 -11.8272 5.1492 6.6780 -5.1053 1.4641 -1.3825 -10.0420 -1.1375 -16.3927 20.8094 -15.3312 19.8436 34.3204 0.8361 10.7132 -4.1562 -931.8609 -467.6974 -340.9682 -47.2158 -11.4906 -1.4341 -2.5667 4.1738 0.1489 -167.5182 -215.4617 -109.1745 -11.8225 11.7546 -4.8201 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF51 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4009625 RMSD=1.636e-09 Dipole=-1.7684333,-1.3314751,-0.8893631 Quadrupole=5.3560726,-7.5321138,2.1760412,-3.4551111,-1.0851408,-4.0950619 PG=C01 [X(H11O6)] 0 0.7811291339 -0.4572493257 -1.0747810589 0 -0.9752087931 1.205507365 0.8429502427 0 1.3463875935 -0.6808697559 -1.8224128022 0 0.9083958375 -1.0370073719 0.4665197866 0 -0.4519463876 -1.6159159924 -1.1621376982 0 1.2123863792 1.8395320327 0.8188038766 0 -1.2996300151 1.1640118214 -1.0098155332 0 -0.5128165358 0.5586483128 -1.1500063584 0 -0.650682254 1.1382237104 1.7637138564 0 -0.1572817157 0.2930327186 1.7685474825 0 -2.0716517912 0.6136195796 -1.1871343848 0 1.5284862158 0.9252494658 -0.3659281849 0 -1.1796732586 -2.2982950393 -1.1935699369 0 -1.9947419888 -1.7831745588 -1.1998657208 0 0.8554630675 -1.258311099 1.4416199088 0 0.2670826127 -2.0212633978 1.4881074452 0 1.8725330096 1.7222450138 0.119683606 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:.7811,-.4572,-1.0748;-.9752,1.2055,.8429;1.3464,-.6809,-1.8224;.9084,-1.037,.4665;-.4519,-1.6159,-1.1621;1.2124,1.8395,.8188;-1.2996,1.164,-1.0098;-.5128,.5586,-1.15;-.6507,1.1382,1.7637;-.1573,.293,1.7685;-2.0717,.6136,-1.1871;1.5285,.9252,-.3659;-1.1797,-2.2983,-1.1936;-1.9947,-1.7832,-1.1999;.8555,-1.2583,1.4416;.2671,-2.0213,1.4881;1.8725,1.7222,.1197; 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/ CONF51 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 30 291.6040502115 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) -0.0156124520 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.086612 0.000000 0.963575 4.006543 0.000000 1.651643 2.952717 2.357516 0.000000 1.694289 3.500659 2.131732 2.199589 0.000000 3.007798 2.277750 3.653273 2.913931 4.316741 0.000000 2.638611 1.881412 3.326456 3.449555 2.910287 3.179686 0.000000 1.646816 2.145719 2.333490 2.679388 2.175450 2.914310 1.002594 0.000000 3.557059 0.978596 4.489732 2.974066 4.023107 2.203568 2.848555 2.974001 0.000000 3.086755 1.535690 4.013042 2.144750 3.509961 2.273689 3.127757 2.952103 0.978680 0.000000 3.049220 2.381966 3.709754 3.786796 2.755884 4.038757 0.964568 1.560246 3.316907 3.536049 0.000000 1.724041 2.794355 2.175805 2.219895 3.318672 1.529517 2.910299 2.217226 3.054424 2.792400 3.705737 0.000000 2.692268 4.057814 3.064717 2.950725 0.998106 5.185866 3.469254 2.934062 4.564539 4.066252 3.045474 4.290729 0.000000 3.078828 3.760953 3.572924 3.429550 1.552294 5.242585 3.034008 2.771773 4.373085 4.061819 2.398062 4.521521 0.964223 0.000000 2.641874 3.127326 3.350874 1.001298 2.935431 3.179925 4.064678 3.448196 2.848789 1.881277 4.356888 2.913439 3.488205 3.921300 0.000000 3.046109 3.517324 3.731099 1.556819 2.775808 4.030795 4.340528 3.771450 3.301607 2.369535 4.423710 3.702773 3.059615 3.521042 0.964598 0.000000 2.714425 2.983248 3.134251 2.943353 4.264925 0.968669 3.413211 2.942102 3.067659 2.980193 4.300397 0.994680 5.215874 5.383771 3.415503 4.296965 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:.5057,.0666,-1.2625;-.9286,-.8223,1.322;.785,.0832,-2.1846;.1915,1.3738,-.3032;1.9721,.0872,-.414;-2.3403,-.0688,-.2989;.097,-2.0217,.2976;.299,-1.3025,-.3711;-1.4392,-.0841,1.7119;-.9928,.7116,1.3579;.9354,-2.1883,.7446;-1.2156,0,-1.3332;2.8271,.1099,.1005;2.775,-.6509,.6905;-.064,2.0385,.4008;.7586,2.2302,.8667;-2.2066,-.0408,-1.2579; 1.9315696 1.3291473 1.2230801 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= 3.12D-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 -458.404965241677 -458.416850765908 -0.011885524231 -458.416911822921 -0.000061057013 -458.416925694911 -0.000013871990 -458.416933778058 -0.000008083146 -458.416933798219 -0.000000020161 -458.416933873049 -0.000000074830 -458.416933873154 -0.000000000105 -458.416933873231 -0.000000000077 -458.416933873 9 4.567825784073e+02 -1.678247373762e+03 4.714535826958e+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. PT750.300S Tue Jul 18 13:45:23 2023 -19.10869 -19.10867 -19.10428 -19.10361 -19.09878 -19.05896 -1.00355 -0.99330 -0.98915 -0.98482 -0.98232 -0.91100 -0.52185 -0.51825 -0.51039 -0.50704 -0.49756 -0.42427 -0.40094 -0.39588 -0.38915 -0.37781 -0.36384 -0.31144 -0.31110 -0.30737 -0.30668 -0.30536 -0.26982 -0.26899 0.01284 0.05550 0.06458 0.07021 0.09825 0.10827 0.12367 0.12770 0.13058 0.15182 0.16674 0.16852 0.17500 0.17766 0.18395 0.19864 0.20838 0.20940 0.22135 0.22451 0.23310 0.24683 0.24939 0.25662 0.25952 0.27513 0.28290 0.30039 0.30692 0.32019 0.34402 0.35397 0.38373 0.42509 0.45991 0.48602 0.49884 0.50432 0.52017 0.53422 0.54260 0.54771 0.55242 0.57152 0.57754 0.59322 0.60848 0.61654 0.64906 0.65949 0.67056 0.72093 0.72975 0.74675 0.76493 0.78380 0.79388 0.80006 0.82207 0.82588 0.84105 0.84409 0.85833 0.86202 0.88454 0.90073 0.91066 0.92477 0.93156 0.94131 0.94733 0.96488 0.97063 0.98887 1.00770 1.01345 1.01690 1.02960 1.04438 1.04763 1.05671 1.06702 1.07835 1.09398 1.09926 1.10728 1.12091 1.14047 1.14889 1.17037 1.17664 1.19350 1.20966 1.23534 1.24850 1.25487 1.29326 1.30094 1.31930 1.32558 1.35893 1.36951 1.39243 1.41962 1.44239 1.46932 1.48350 1.48737 1.51035 1.52041 1.54263 1.55516 1.56414 1.60191 1.61056 1.62057 1.64217 1.67044 1.68723 1.73091 1.80866 1.88229 1.93532 1.96145 1.96485 1.98031 2.02662 2.15390 2.16888 2.20435 2.31227 2.44369 2.59521 2.68106 2.69002 2.73170 2.75683 2.76679 2.78762 2.81441 2.84023 2.84833 2.91552 3.00347 3.07150 3.10092 3.11506 3.14929 3.16136 3.18929 3.20432 3.21493 3.25781 3.30362 3.32743 3.34575 3.36766 3.38045 3.39005 3.41048 3.43117 3.43949 3.45412 3.48908 3.49534 3.52735 3.54691 3.56210 3.56791 3.58046 3.58659 3.61885 3.62372 3.74001 3.82606 3.83920 3.92661 3.96371 4.00030 4.01494 4.02800 4.03245 4.05993 4.11618 4.12923 4.15374 4.16797 4.20450 4.21038 4.24120 4.27476 4.30319 4.36438 4.37817 4.41434 4.44910 4.63811 4.66985 4.68559 4.71885 4.79684 4.81161 4.82825 4.89034 4.92097 4.99292 5.01104 5.01501 5.01529 5.02096 5.02568 5.03471 5.05171 5.05438 5.15402 5.15840 5.16870 5.18140 5.19167 5.22899 5.23521 5.25175 5.28436 5.29514 5.31412 5.31715 5.32714 5.34467 5.35181 5.39421 5.39933 5.40468 5.43972 5.44917 5.46019 5.47087 5.47885 5.48776 5.53956 5.56210 5.59545 5.59966 5.60383 5.60711 5.61136 5.62733 5.67319 5.68283 5.69741 5.71520 5.74754 5.78392 5.86589 5.91275 6.01918 6.03377 6.88288 6.91538 6.97265 6.98610 7.00337 7.01030 7.02034 7.03807 7.06373 7.09074 7.17862 14.34007 14.34622 14.35366 14.35789 14.36288 14.36894 14.37483 14.38871 14.39113 14.40831 14.41089 14.43079 14.43592 14.44437 14.48067 14.49000 14.56896 14.58481 14.64146 14.64311 14.66386 14.68864 14.70003 14.72135 15.03716 15.06031 15.06940 15.08273 15.09621 15.09967 50.01719 50.03571 50.03772 50.04561 50.05656 50.19725 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 -1.175831 0.432972 0.261369 0.497928 0.511920 0.334990 -0.823090 0.503221 -0.858010 0.431662 0.288509 0.491500 -0.822093 0.298812 -0.819120 0.290624 -0.845363 -1.00000 5.2812 -1.4566 1.7358 5.7468 -68.0357 -51.7717 -50.2967 -4.7569 1.4222 -1.3870 -11.3343 4.9296 6.4046 -4.7569 1.4222 -1.3870 -9.5915 -1.1096 -16.1260 19.7003 -14.1843 19.3446 32.5327 0.8083 10.9056 -4.1463 -912.9231 -460.9287 -336.8531 -43.3326 -10.4486 -1.2259 -2.4318 3.8062 0.0580 -166.3682 -210.8206 -108.7515 -11.7761 11.8069 -4.5731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF51 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4169339 RMSD=6.716e-09 Dipole=-1.6876921,-1.2616042,-0.8197925 Quadrupole=5.1329821,-7.1212314,1.9882493,-3.3377954,-1.0888764,-3.9261472 PG=C01 [X(H11O6)] 0 0.7811291339 -0.4572493257 -1.0747810589 0 -0.9752087931 1.205507365 0.8429502427 0 1.3463875935 -0.6808697559 -1.8224128022 0 0.9083958375 -1.0370073719 0.4665197866 0 -0.4519463876 -1.6159159924 -1.1621376982 0 1.2123863792 1.8395320327 0.8188038766 0 -1.2996300151 1.1640118214 -1.0098155332 0 -0.5128165358 0.5586483128 -1.1500063584 0 -0.650682254 1.1382237104 1.7637138564 0 -0.1572817157 0.2930327186 1.7685474825 0 -2.0716517912 0.6136195796 -1.1871343848 0 1.5284862158 0.9252494658 -0.3659281849 0 -1.1796732586 -2.2982950393 -1.1935699369 0 -1.9947419888 -1.7831745588 -1.1998657208 0 0.8554630675 -1.258311099 1.4416199088 0 0.2670826127 -2.0212633978 1.4881074452 0 1.8725330096 1.7222450138 0.119683606