Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization acidity/ CONF21 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:.8216,-.2003,-.6725;1.4163,-.7358,.8084;1.3808,-.4804,-1.4033;-.2904,.8229,-1.1554;-.2011,-1.4299,-.4584;1.6358,1.2079,-.1727;-2.7809,-.122,.1841;-2.283,.5322,-.3369;1.6919,-1.0253,1.7155;.9964,-.6844,2.284;-2.2213,-.9148,.1081;2.3859,1.7264,1.0538;-.8579,-2.1594,-.2478;-.5902,-2.456,.6269;-1.0237,1.4795,-1.3697;-.824,2.2372,-.8127;2.1036,2.005,.1792; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187255/Gau-24640.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187255/" 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/ CONF21 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.6833 0.9619 1.5865 1.6136 1.7017 0.9912 1.0074 1.0039 0.9889 0.9733 0.9733 1.8841 0.9607 1.8801 0.9603 0.9616 0.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 11 14 14 8 16 16 12 111.7449 136.1026 82.2301 80.5513 111.3465 104.3263 100.7148 95.0238 83.7427 153.4939 102.2127 103.6875 91.8952 103.464 103.5202 92.417 103.836 102.5639 103.2599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 15 13 9 15 13 17 15 13 12 7 7 10 2 4 12 7 7 10 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.0043 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 176.3294 177.0248 176.2203 168.7887 166.1477 174.9901 175.7536 184.1681 180.1654 172.739 180.4704 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 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 10 10 10 10 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 16 -177.7147 13.0294 -75.7129 84.6068 107.6923 3.8809 -142.1182 114.0703 -28.2704 -132.0819 57.3168 -46.4947 -55.4633 47.4147 135.8073 -121.3147 28.0668 130.9447 -125.3891 -22.5112 -4.2251 -114.4615 134.8625 44.801 20.7364 123.9774 -21.0972 -124.9032 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 304 204 281.0653588337 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= 4.05D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 39 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00056 0.00075 0.00284 0.00339 0.00537 0.00769 0.01386 0.01497 0.01764 0.02002 0.02276 0.02418 0.02629 0.02860 0.03313 0.03490 0.04474 0.04897 0.05656 0.06108 0.06307 0.06810 0.07063 0.07784 0.07905 0.08492 0.08649 0.09133 0.10305 0.10458 0.13417 0.16043 0.17967 0.43353 0.45986 0.48446 0.49761 0.51564 0.52174 0.55039 0.55367 0.55412 0.55465 0.60837 -3.65842791e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.19156 1.82247 3.08874 3.10461 3.18988 1.88511 1.90293 1.90174 1.88531 1.85045 1.84957 3.49277 1.82205 3.50527 1.82191 1.82290 1.82266 1.89118 2.46973 1.41963 1.41672 1.91239 1.86816 1.84683 1.63514 1.44028 2.55217 1.78722 1.82532 1.66414 1.83015 1.98012 1.67005 1.83137 1.97656 1.82398 3.12278 3.08739 3.09804 3.14599 2.95395 2.90531 3.11333 3.11892 3.16198 3.17436 3.00742 3.17648 -1.96986 1.35348 -0.13470 2.50425 2.15566 0.13980 -2.26619 2.00113 -0.31744 -2.33331 1.09655 -0.91931 -1.07016 0.94234 2.22776 -2.04293 0.31943 2.33193 -2.23541 -0.22291 0.03559 -1.82688 2.56874 1.08878 0.23035 2.09882 -0.23861 -2.11395 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00000 0.00037 0.00007 0.00044 0.00003 -0.00007 0.00000 -0.00006 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00002 0.00003 0.00003 0.00021 -0.00008 -0.00011 -0.00021 0.00002 0.00003 0.00003 -0.00004 0.00049 0.00003 0.00001 -0.00018 -0.00004 -0.00001 -0.00007 -0.00012 0.00009 -0.00014 0.00002 0.00015 0.00017 0.00002 0.00014 0.00000 0.00006 0.00038 0.00035 0.00043 0.00014 -0.00054 -0.00104 -0.00056 -0.00106 -0.00055 -0.00106 -0.00087 -0.00138 0.00070 0.00053 0.00057 0.00040 0.00058 0.00041 0.00078 0.00061 0.00070 0.00072 0.00074 0.00107 0.00063 0.00069 -0.00063 -0.00060 -0.00007 -0.00000 0.00013 0.00014 -0.00018 -0.00000 -0.00002 -0.00003 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00007 0.00000 0.00013 0.00001 -0.00008 0.00008 -0.00015 -0.00001 -0.00001 0.00002 0.00001 0.00020 -0.00011 -0.00000 0.00002 0.00001 -0.00007 0.00015 -0.00001 -0.00004 0.00007 -0.00000 0.00001 -0.00011 0.00007 0.00017 0.00002 0.00018 -0.00055 -0.00053 -0.00041 -0.00053 0.00004 -0.00017 0.00001 -0.00019 0.00001 -0.00019 0.00008 -0.00013 -0.00003 -0.00003 0.00006 0.00005 -0.00007 -0.00008 0.00008 0.00007 0.00002 0.00005 0.00004 0.00005 -0.00015 -0.00008 0.00028 0.00032 -0.00023 -0.00000 0.00050 0.00021 0.00026 0.00003 -0.00009 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00006 0.00003 0.00016 0.00023 -0.00016 -0.00003 -0.00036 0.00001 0.00001 0.00004 -0.00003 0.00069 -0.00008 0.00001 -0.00016 -0.00003 -0.00007 0.00008 -0.00013 0.00005 -0.00006 0.00002 0.00016 0.00006 0.00009 0.00030 0.00002 0.00024 -0.00017 -0.00018 0.00002 -0.00039 -0.00050 -0.00121 -0.00055 -0.00126 -0.00054 -0.00125 -0.00080 -0.00150 0.00067 0.00049 0.00063 0.00046 0.00052 0.00034 0.00086 0.00068 0.00071 0.00077 0.00078 0.00112 0.00048 0.00061 -0.00035 -0.00028 3.19133 1.82247 3.08924 3.10482 3.19014 1.88513 1.90284 1.90171 1.88528 1.85044 1.84956 3.49276 1.82204 3.50528 1.82192 1.82291 1.82266 1.89114 2.46974 1.41963 1.41666 1.91242 1.86831 1.84705 1.63498 1.44025 2.55181 1.78723 1.82534 1.66418 1.83012 1.98081 1.66997 1.83137 1.97640 1.82395 3.12271 3.08747 3.09791 3.14604 2.95389 2.90533 3.11349 3.11899 3.16207 3.17467 3.00743 3.17672 -1.97003 1.35330 -0.13468 2.50386 2.15516 0.13859 -2.26674 1.99988 -0.31799 -2.33456 1.09575 -0.92082 -1.06949 0.94283 2.22839 -2.04248 0.31995 2.33227 -2.23455 -0.22223 0.03631 -1.82611 2.56952 1.08990 0.23083 2.09943 -0.23896 -2.11423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001641 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.798502e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.6889 0.9644 1.6345 1.6429 1.688 0.9976 1.007 1.0064 0.9977 0.9792 0.9787 1.8483 0.9642 1.8549 0.9641 0.9646 0.9645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 11 14 14 8 16 16 12 108.3565 141.5054 81.3388 81.1719 109.5718 107.0376 105.8155 93.6865 82.5218 146.2286 102.4002 104.5833 95.348 104.8598 113.4527 95.6871 104.9295 113.2487 104.5062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 1 7 7 1 1 1 1 7 2 4 5 6 8 11 2 4 5 6 8 9 15 13 17 15 13 9 15 13 17 15 12 7 7 10 2 4 12 7 7 10 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9224 -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 = 0.0 176.8945 177.5047 180.2517 169.2489 166.4618 178.3809 178.7012 181.1681 181.8775 172.3122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 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 10 10 10 10 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 -112.8646 77.5487 -7.7175 143.4827 123.5103 8.0099 -129.8432 114.6565 -18.1882 -133.6885 62.8277 -52.6726 -61.3154 53.9921 127.641 -117.0514 18.3022 133.6098 -128.0796 -12.772 2.0392 -104.6726 147.1779 62.3825 13.1981 120.2537 -13.6713 -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) -0.0141417539 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:.8216,-.2003,-.6725;1.4163,-.7358,.8084;1.3809,-.4804,-1.4033;-.2904,.8229,-1.1554;-.2011,-1.4299,-.4584;1.6358,1.2079,-.1727;-2.7809,-.122,.1841;-2.2829,.5322,-.3369;1.6919,-1.0253,1.7155;.9965,-.6844,2.284;-2.2213,-.9148,.1081;2.3859,1.7264,1.0538;-.8579,-2.1594,-.2479;-.5902,-2.456,.6269;-1.0237,1.4795,-1.3697;-.824,2.2372,-.8127;2.1036,2.0049,.1792; 0.000000 1.683280 0.000000 0.961917 2.226756 0.000000 1.586513 3.033009 2.133851 0.000000 1.613622 2.168589 2.072971 2.359906 0.000000 1.701705 2.188323 2.104697 2.196430 3.227093 0.000000 3.703807 4.287514 4.468618 2.981562 2.962853 4.626391 0.000000 3.207442 4.074776 3.947910 2.173625 2.863292 3.979997 0.973333 0.000000 2.672155 0.991243 3.181343 3.948120 2.910871 2.925014 4.813180 4.736797 0.000000 3.000954 1.534984 3.712933 3.969604 3.083943 3.166269 4.358229 4.370777 0.960699 0.000000 3.221725 3.708735 3.930517 2.888714 2.160430 4.411621 0.973328 1.515111 4.231908 3.891216 0.000000 3.023105 2.657576 3.452167 3.585977 4.352209 1.528300 5.555940 5.015774 2.914006 3.042407 5.394119 0.000000 2.615148 2.883438 3.027552 3.168609 1.003879 4.190812 2.834713 3.046871 3.412069 3.467602 1.880120 5.226440 0.000000 2.961365 2.649188 3.451068 3.744045 1.543385 4.361057 3.231496 3.566985 2.905180 2.898627 2.303248 5.150925 0.961629 0.000000 2.591048 3.950402 3.102330 1.007363 3.157842 2.929154 2.840233 1.884088 4.813247 4.702513 3.057942 4.190434 3.811550 4.434260 0.000000 2.944360 4.060228 3.548986 1.549887 3.736439 2.742217 3.223189 2.293898 4.833758 4.630289 3.568671 3.748049 4.432849 4.914568 0.961345 0.000000 2.689222 2.894802 3.033728 2.984864 4.185262 0.988880 5.327482 4.655851 3.422300 3.590105 5.218689 0.960307 5.127792 5.230390 3.529204 3.099752 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:.5555,.0483,.8942;1.2216,1.2967,-.0175;.8415,.0854,1.8119;-.2391,-1.2909,.5906;-.7467,.9999,.843;1.8606,-.786,.1896;-2.5909,-.396,-1.0087;-2.0199,-1.0926,-.6397;1.5599,2.0092,-.6178;1.1358,1.8185,-1.4585;-2.3425,.3784,-.474;2.9608,-.5362,-.8413;-1.5492,1.591,.724;-1.2269,2.2937,.1521;-.7487,-2.112,.3061;-.2113,-2.483,-.3995;2.6191,-1.2261,-.2674; 1.8128627 1.2950397 0.9017526 -19.10488 -19.10341 -19.10326 -19.10323 -19.10031 -19.06105 -1.00311 -0.99501 -0.99250 -0.98923 -0.98350 -0.91694 -0.51608 -0.51490 -0.51237 -0.50891 -0.50179 -0.42670 -0.40123 -0.39769 -0.39052 -0.38041 -0.36489 -0.30962 -0.30836 -0.30793 -0.30670 -0.30378 -0.27264 -0.27076 0.01350 0.05686 0.05993 0.07966 0.09443 0.10546 0.12006 0.12683 0.12998 0.15273 0.16019 0.16413 0.17005 0.17301 0.17927 0.18942 0.20127 0.20828 0.22982 0.23511 0.23879 0.24628 0.24846 0.26318 0.26497 0.28078 0.28611 0.30366 0.31792 0.32607 0.34427 0.36336 0.40074 0.42070 0.46598 0.51068 0.52658 0.53528 0.54517 0.55904 0.59383 0.59883 0.61997 0.62896 0.64413 0.65148 0.94414 0.95837 0.96311 0.97061 0.98184 0.98606 0.99588 1.01227 1.01957 1.03751 1.04957 1.05670 1.07655 1.08117 1.09301 1.12465 1.19354 1.21697 1.23033 1.24706 1.27655 1.28943 1.29475 1.30747 1.32052 1.33560 1.37400 1.40575 1.41694 1.43882 1.45980 1.47715 1.49840 1.51875 1.53574 1.56058 1.57966 1.59865 1.60490 1.63158 1.66507 1.69993 1.72643 1.76244 1.80263 1.80645 1.86428 2.05065 2.06424 2.07192 2.09058 2.09400 2.29510 2.35156 2.44515 2.47510 2.47924 2.51942 2.56693 2.58872 2.61414 2.65265 2.69960 2.74820 2.76990 2.77870 2.79647 2.88071 2.95550 3.07712 3.10051 3.10991 3.11694 3.12905 3.13264 3.15079 3.15682 3.15809 3.16412 3.20392 3.21886 3.24159 3.33714 3.34436 3.35411 3.36835 3.38637 3.66716 3.68935 3.72423 3.75080 3.75976 3.92052 3.92129 3.92565 3.95652 3.96437 3.97535 4.95614 4.96324 4.98490 5.02669 5.04235 5.18497 5.24089 5.33847 5.34934 5.36467 5.40839 5.43917 5.61753 5.65115 5.70192 5.70834 5.73216 5.76429 49.89227 49.90108 49.91705 49.92480 49.93582 50.03258 1-A. 2.7410 1.8436 -1.4497 3.6074 -78.3031 -59.3805 -43.1491 -2.0706 -2.9476 -1.0203 -18.0255 0.8970 17.1285 -2.0706 -2.9476 -1.0203 26.9787 0.6726 3.3378 -21.9754 15.1406 9.3581 23.2027 3.3243 -16.9119 7.9489 -1111.4311 -648.4900 -160.9685 20.6274 -69.3287 -44.9213 20.6140 -14.7555 -15.0229 -336.5202 -196.4156 -128.9993 -13.2517 30.5051 6.5968 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:.8508,-.1659,-.5846;1.5567,-.7083,.8506;1.3799,-.4878,-1.3239;-.3013,.8527,-1.1384;-.2254,-1.3499,-.2115;1.5773,1.276,-.0922;-2.9627,-.1158,-.1173;-2.3936,.5406,-.5692;1.9572,-1.0043,1.715;1.3172,-1.6273,2.0783;-2.3509,-.8681,.0155;2.4475,1.9201,1.0188;-.9142,-2.0413,.0337;-.6678,-2.3328,.9196;-1.0459,1.4617,-1.4361;-.8463,2.3143,-1.0317;1.9813,2.1388,.2038; 0.000000 1.688900 0.000000 0.964409 2.192800 0.000000 1.634490 3.137678 2.158179 0.000000 1.642890 2.171586 2.134863 2.390807 0.000000 1.688010 2.196978 2.160282 2.191521 3.187319 0.000000 3.842296 4.659699 4.522409 3.010497 3.004074 4.748518 0.000000 3.320512 4.379625 3.983332 2.190681 2.898836 4.066480 0.979214 0.000000 2.686097 0.997555 3.136034 4.085458 2.931627 2.934323 5.324630 5.151130 0.000000 3.073129 1.552136 3.588470 4.372281 2.774841 3.634275 5.042094 5.047740 0.964187 0.000000 3.332290 3.999078 3.982190 2.914354 2.191213 4.476548 0.978750 1.525917 4.633185 4.276266 0.000000 3.077700 2.780331 3.525056 3.653675 4.398997 1.551359 5.891165 5.278428 3.045899 3.870969 5.639696 0.000000 2.648539 2.924066 3.085414 3.181911 1.006357 4.150678 2.815415 3.036224 3.485283 3.054687 1.854910 5.288209 0.000000 3.043652 2.755380 3.553906 3.810052 1.562433 4.368881 3.355123 3.667658 3.047574 2.404224 2.407381 5.272760 0.964638 0.000000 2.640420 4.088009 3.114133 1.006988 3.174565 2.953245 2.810954 1.848292 5.002944 5.241895 3.039477 4.294328 3.801170 4.482236 0.000000 3.038339 4.295758 3.590684 1.563569 3.805807 2.798993 3.349623 2.398708 5.139748 5.467078 3.672627 3.899942 4.484515 5.043253 0.964508 0.000000 2.685430 2.950360 3.097469 2.943834 4.148867 0.997665 5.443285 4.721452 3.487661 4.258955 5.276903 0.964115 5.087925 5.246454 3.508856 3.090768 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:.61,-.0147,.8368;1.554,1.1316,.0323;.8533,-.0077,1.77;-.4319,-1.2415,.5518;-.534,1.1459,.6288;1.7015,-1.0598,.0847;-2.8619,-.0964,-.8072;-2.3186,-.8463,-.4889;2.105,1.7928,-.4719;1.4776,2.4704,-.7493;-2.3916,.6769,-.4346;2.941,-1.112,-.8469;-1.2519,1.8317,.4643;-.8399,2.4885,-.1096;-1.0987,-1.9641,.3348;-.6407,-2.5479,-.2815;2.3261,-1.6865,-.3763; 1.8214724 1.2420407 0.8317573 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 5.91D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 1.07837436e+00 7.25344314e-01 -5.70345504e-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 0.001597512 -0.000334636 -0.001060596 -0.001342358 0.001129910 -0.004084648 0.001646233 -0.000830426 -0.002161262 0.001609067 -0.001567539 0.000740609 0.001605836 0.002505591 -0.000238483 -0.002944187 -0.004211930 -0.001560979 -0.004670460 0.000436605 0.002288412 0.002148529 0.003274646 -0.002519197 0.003579951 -0.002113785 0.002116041 -0.002199070 0.000727427 0.003225683 0.002417743 -0.003756172 -0.000347018 0.001816773 -0.000210540 0.004038009 -0.003494854 -0.001652827 -0.001198988 0.000480683 -0.002325733 0.002890748 -0.003866001 0.000190996 -0.001717286 0.000388523 0.003708418 0.001081250 0.001226080 0.005029993 -0.001492295 0.005029993 0.002399243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400560785480 -458.400561862636 -0.000001077156 -458.400561867353 -0.000000004717 -458.400561873367 -0.000000006014 -458.400561874779 -0.000000001411 -458.400561874816 -0.000000000038 -458.400561874823 -0.000000000006 -458.400561875 7 4.568375506340e+02 -1.649563752561e+03 4.569755933431e+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) PT7635.400S Tue Jul 18 13:24:02 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 -1.140086 0.414290 0.282455 0.438419 0.447899 0.425483 -0.777191 0.373719 -0.741916 0.295032 0.380853 0.307071 -0.785767 0.308911 -0.770401 0.300151 -0.758920 -1.00000 -19.10753 -19.10668 -19.10363 -19.10298 -19.09887 -19.06139 -1.00142 -0.99248 -0.99143 -0.98705 -0.98081 -0.91489 -0.51777 -0.51665 -0.51343 -0.50839 -0.50073 -0.42415 -0.40038 -0.39760 -0.38482 -0.37717 -0.36512 -0.31091 -0.30970 -0.30817 -0.30542 -0.30247 -0.27239 -0.27080 0.01328 0.05168 0.06010 0.08338 0.09637 0.10667 0.11741 0.13073 0.13225 0.14482 0.15678 0.16558 0.17535 0.17753 0.18166 0.18526 0.19727 0.21639 0.22399 0.23263 0.23890 0.24583 0.25084 0.25853 0.26335 0.27104 0.28213 0.30020 0.30983 0.31567 0.31721 0.32532 0.36785 0.37999 0.46181 0.52098 0.52906 0.53218 0.54768 0.56238 0.58656 0.59166 0.60297 0.62397 0.63102 0.64189 0.94588 0.95016 0.95935 0.96837 0.97740 0.98387 1.00169 1.01356 1.02019 1.03194 1.03969 1.05899 1.06930 1.07432 1.09102 1.11312 1.19514 1.22234 1.22738 1.26476 1.26743 1.28886 1.29247 1.31886 1.32207 1.32688 1.38619 1.39393 1.42058 1.43019 1.46437 1.47600 1.50170 1.51056 1.52298 1.53756 1.56391 1.58969 1.60611 1.62275 1.67615 1.68669 1.69207 1.76078 1.78762 1.79913 1.86365 2.04774 2.06520 2.07092 2.08281 2.08842 2.28330 2.34317 2.43850 2.45834 2.48041 2.50986 2.55926 2.57420 2.58856 2.62491 2.69149 2.74699 2.76090 2.77529 2.80289 2.86932 2.93448 3.06776 3.07730 3.09309 3.10394 3.12764 3.13058 3.14266 3.14420 3.16056 3.17168 3.19800 3.21318 3.22473 3.31842 3.33014 3.33952 3.34610 3.38120 3.68038 3.70397 3.70881 3.72436 3.74360 3.90620 3.90913 3.92347 3.93847 3.94561 3.96593 4.95030 4.96074 4.96175 5.00728 5.02137 5.20003 5.22859 5.33835 5.34462 5.34947 5.39424 5.41524 5.61315 5.63079 5.68007 5.68542 5.71614 5.72808 49.87946 49.88667 49.90851 49.91209 49.92892 50.02235 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 -1.115203 0.408041 0.280856 0.431019 0.421958 0.418928 -0.785266 0.382128 -0.755135 0.305288 0.383558 0.307902 -0.770735 0.309300 -0.773445 0.311451 -0.760646 -1.00000 1.16189172e+00 1.18998616e+00 -1.31622511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9532 3.0246 -0.3346 4.2405 -82.5805 -50.3137 -45.3100 0.2724 -1.1664 -1.3968 -23.1791 9.0877 14.0914 0.2724 -1.1664 -1.3968 47.3285 31.8963 9.2273 -19.9709 -2.1913 14.2669 14.2720 0.2524 -21.1482 2.5980 -1236.6974 -576.3159 -131.1485 -33.9819 -71.1589 31.3739 -17.5693 -4.0282 -1.9947 -362.8174 -203.1361 -133.5466 7.5630 26.4932 -0.9034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4005619 1.253E-9 9.459E-6 -14.8443912,5.7786721,9.0657192,-4.3588274,-6.3983478,-0.3997825 C01 [X(H11O6)] 1.12997 -0.8011134 0.9299296 0.000020725 0.000008831 -0.000007946 -0.000001851 0.000002651 0.000003454 0.000009924 0.000012545 0.000005387 -0.000015744 -0.000012569 0.000003984 -0.000013173 -0.000003865 0.000010153 -0.000012650 -0.000025233 0.000005350 0.000002287 -0.000011836 -0.000010956 0.000004792 -0.000008290 -0.000000932 -0.000007933 0.000000048 0.000002126 0.000000854 0.000007426 0.000000182 -0.000001698 0.000003401 -0.000012576 -0.000008458 0.000005019 0.000007394 0.000005231 0.000011471 0.000004064 0.000010589 -0.000010269 -0.000009478 0.000011603 0.000010279 -0.000013316 -0.000005583 -0.000004675 0.000000468 0.000001086 0.000015066 0.000012641 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:.8508,-.1659,-.5846;1.5567,-.7083,.8506;1.3799,-.4878,-1.3239;-.3013,.8526,-1.1384;-.2254,-1.3499,-.2115;1.5773,1.276,-.0922;-2.9627,-.1158,-.1173;-2.3936,.5406,-.5692;1.9572,-1.0043,1.715;1.3172,-1.6273,2.0783;-2.3509,-.8681,.0155;2.4475,1.9201,1.0188;-.9142,-2.0413,.0337;-.6678,-2.3328,.9196;-1.0459,1.4617,-1.4361;-.8463,2.3143,-1.0317;1.9813,2.1388,.2038; Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization acidity/ CONF21 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:.8508,-.1659,-.5846;1.5567,-.7083,.8506;1.3799,-.4878,-1.3239;-.3013,.8527,-1.1384;-.2254,-1.3499,-.2115;1.5773,1.276,-.0922;-2.9627,-.1158,-.1173;-2.3936,.5406,-.5692;1.9572,-1.0043,1.715;1.3172,-1.6273,2.0783;-2.3509,-.8681,.0155;2.4475,1.9201,1.0188;-.9142,-2.0413,.0337;-.6678,-2.3328,.9196;-1.0459,1.4617,-1.4361;-.8463,2.3143,-1.0317;1.9813,2.1388,.2038; Optimization acidity/ CONF21 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/CONF21/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.6889 0.9644 1.6345 1.6429 1.688 0.9976 1.007 1.0064 0.9977 0.9792 0.9787 1.8483 0.9642 1.8549 0.9641 0.9646 0.9645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 11 10 11 14 14 8 16 16 12 108.3565 141.5054 81.3388 81.1719 109.5718 107.0376 105.8155 93.6865 82.5218 146.2286 102.4002 104.5833 95.348 104.8598 113.4527 95.6871 104.9295 113.2487 104.5062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 15 13 9 15 13 17 15 13 12 7 7 10 2 4 12 7 7 10 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.9224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8945 177.5047 180.2517 169.2489 166.4618 178.3809 178.7012 181.1681 181.8775 172.3122 181.999 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 6 2 2 3 3 4 4 6 6 2 2 3 3 5 5 6 6 2 3 4 5 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 10 10 10 10 11 14 11 14 11 14 11 14 8 16 8 16 8 16 8 16 12 12 12 12 5 14 4 16 -112.8646 77.5487 -7.7175 143.4827 123.5103 8.0099 -129.8432 114.6565 -18.1882 -133.6885 62.8277 -52.6726 -61.3154 53.9921 127.641 -117.0514 18.3022 133.6098 -128.0796 -12.772 2.0392 -104.6726 147.1779 62.3825 13.1981 120.2537 -13.6713 -121.1203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00027 0.00044 0.00102 0.00172 0.00228 0.00292 0.00317 0.00539 0.00621 0.00692 0.00740 0.00852 0.00881 0.01329 0.01477 0.01604 0.01749 0.01796 0.01822 0.01917 0.02028 0.02151 0.02478 0.02539 0.02637 0.02756 0.03227 0.06892 0.07502 0.08030 0.09336 0.12857 0.14097 0.37857 0.38353 0.41839 0.42597 0.45591 0.46502 0.52462 0.52801 0.52828 0.53017 0.53121 Angle between quadratic step and forces= 74.95 degrees. 1 2 3 0.00534833 0.00001651 0.00000000 0.00001165 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.19156 1.82247 3.08874 3.10461 3.18988 1.88511 1.90293 1.90174 1.88531 1.85045 1.84957 3.49277 1.82205 3.50527 1.82191 1.82290 1.82266 1.89118 2.46973 1.41963 1.41672 1.91239 1.86816 1.84683 1.63514 1.44028 2.55217 1.78722 1.82532 1.66414 1.83015 1.98012 1.67005 1.83137 1.97656 1.82398 3.12278 3.08739 3.09804 3.14599 2.95395 2.90531 3.11333 3.11892 3.16198 3.17436 3.00742 3.17648 -1.96986 1.35348 -0.13470 2.50425 2.15566 0.13980 -2.26619 2.00113 -0.31744 -2.33331 1.09655 -0.91931 -1.07016 0.94234 2.22776 -2.04293 0.31943 2.33193 -2.23541 -0.22291 0.03559 -1.82688 2.56874 1.08878 0.23035 2.09882 -0.23861 -2.11395 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00001 0.00027 0.00020 -0.00133 -0.00003 -0.00001 -0.00009 0.00017 0.00002 -0.00009 -0.00001 -0.00002 0.00074 -0.00000 -0.00002 0.00000 -0.00157 0.00284 -0.00026 -0.00057 -0.00125 0.00218 0.00183 -0.00072 0.00053 -0.00401 -0.00001 0.00004 -0.00030 0.00011 0.00406 -0.00120 -0.00010 -0.00224 0.00001 -0.00025 0.00046 -0.00055 -0.00002 0.00016 -0.00091 0.00056 0.00011 0.00015 0.00057 0.00044 0.00098 -0.00407 -0.00377 -0.00169 -0.00594 -0.00272 -0.00684 -0.00457 -0.00870 -0.00578 -0.00991 -0.00531 -0.00944 0.00686 0.00414 0.00727 0.00455 0.00535 0.00263 0.00936 0.00664 -0.00174 0.00017 0.00148 0.00101 0.00539 0.00607 -0.00456 -0.00346 0.00032 -0.00001 0.00027 0.00020 -0.00133 -0.00003 -0.00001 -0.00009 0.00017 0.00002 -0.00009 -0.00001 -0.00002 0.00074 -0.00000 -0.00002 0.00000 -0.00157 0.00284 -0.00025 -0.00057 -0.00125 0.00218 0.00183 -0.00072 0.00054 -0.00401 -0.00001 0.00004 -0.00031 0.00011 0.00406 -0.00121 -0.00011 -0.00224 0.00001 -0.00025 0.00045 -0.00055 -0.00002 0.00016 -0.00092 0.00056 0.00011 0.00015 0.00057 0.00044 0.00098 -0.00407 -0.00377 -0.00169 -0.00594 -0.00272 -0.00684 -0.00457 -0.00870 -0.00578 -0.00991 -0.00531 -0.00944 0.00686 0.00414 0.00727 0.00455 0.00535 0.00263 0.00936 0.00664 -0.00174 0.00017 0.00147 0.00101 0.00539 0.00607 -0.00456 -0.00346 3.19188 1.82246 3.08900 3.10481 3.18854 1.88508 1.90292 1.90164 1.88548 1.85046 1.84948 3.49275 1.82203 3.50602 1.82191 1.82289 1.82266 1.88961 2.47258 1.41938 1.41615 1.91114 1.87034 1.84866 1.63442 1.44081 2.54816 1.78721 1.82536 1.66383 1.83026 1.98418 1.66884 1.83126 1.97433 1.82398 3.12253 3.08784 3.09749 3.14597 2.95411 2.90439 3.11389 3.11903 3.16213 3.17493 3.00786 3.17747 -1.97392 1.34971 -0.13638 2.49830 2.15294 0.13295 -2.27076 1.99243 -0.32323 -2.34321 1.09124 -0.92875 -1.06330 0.94648 2.23503 -2.03838 0.32478 2.33456 -2.22605 -0.21628 0.03385 -1.82671 2.57021 1.08979 0.23574 2.10489 -0.24317 -2.11741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.018473 0.005351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668848e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 277.3573122703 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) -0.0136933443 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.688900 0.000000 0.964409 2.192800 0.000000 1.634490 3.137678 2.158179 0.000000 1.642890 2.171586 2.134863 2.390807 0.000000 1.688010 2.196978 2.160282 2.191521 3.187319 0.000000 3.842296 4.659699 4.522409 3.010497 3.004074 4.748518 0.000000 3.320512 4.379625 3.983332 2.190681 2.898836 4.066480 0.979214 0.000000 2.686097 0.997555 3.136034 4.085458 2.931627 2.934323 5.324630 5.151130 0.000000 3.073129 1.552136 3.588470 4.372281 2.774841 3.634275 5.042094 5.047740 0.964187 0.000000 3.332290 3.999078 3.982190 2.914354 2.191213 4.476548 0.978750 1.525917 4.633185 4.276266 0.000000 3.077700 2.780331 3.525056 3.653675 4.398997 1.551359 5.891165 5.278428 3.045899 3.870969 5.639696 0.000000 2.648539 2.924066 3.085414 3.181911 1.006357 4.150678 2.815415 3.036224 3.485283 3.054687 1.854910 5.288209 0.000000 3.043652 2.755380 3.553906 3.810052 1.562433 4.368881 3.355123 3.667658 3.047574 2.404224 2.407381 5.272760 0.964638 0.000000 2.640420 4.088009 3.114133 1.006988 3.174565 2.953245 2.810954 1.848292 5.002944 5.241895 3.039477 4.294328 3.801170 4.482236 0.000000 3.038339 4.295758 3.590684 1.563569 3.805807 2.798993 3.349623 2.398708 5.139748 5.467078 3.672627 3.899942 4.484515 5.043253 0.964508 0.000000 2.685430 2.950360 3.097469 2.943834 4.148867 0.997665 5.443285 4.721452 3.487661 4.258955 5.276903 0.964115 5.087925 5.246454 3.508856 3.090768 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:.61,-.0147,.8368;1.554,1.1316,.0323;.8533,-.0077,1.77;-.4319,-1.2415,.5518;-.534,1.1459,.6288;1.7015,-1.0598,.0847;-2.8619,-.0964,-.8072;-2.3186,-.8463,-.4889;2.105,1.7928,-.4719;1.4776,2.4704,-.7493;-2.3916,.6769,-.4346;2.941,-1.112,-.8469;-1.2519,1.8317,.4643;-.8399,2.4885,-.1096;-1.0987,-1.9641,.3348;-.6407,-2.5479,-.2815;2.3261,-1.6865,-.3763; 1.8214724 1.2420407 0.8317573 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 5.91D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400561874818 -458.400561875 1 4.568375476598e+02 -1.649563753844e+03 4.569755976007e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.04D+01 1.88D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.38D+00 2.03D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.85D-02 2.11D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.36D-05 9.82D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.03D-07 3.86D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.40D-10 1.55D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.24D-13 4.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.804 -0.363 74.377 -0.434 -0.269 66.605 64.278 -0.449 68.374 -0.792 -0.733 61.012 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1195.800S Tue Jul 18 13:26:33 2023 -19.10753 -19.10668 -19.10363 -19.10298 -19.09887 -19.06139 -1.00142 -0.99248 -0.99143 -0.98705 -0.98081 -0.91489 -0.51777 -0.51665 -0.51343 -0.50839 -0.50073 -0.42415 -0.40038 -0.39760 -0.38482 -0.37717 -0.36512 -0.31091 -0.30970 -0.30817 -0.30542 -0.30247 -0.27239 -0.27080 0.01328 0.05168 0.06010 0.08338 0.09637 0.10667 0.11741 0.13073 0.13225 0.14482 0.15678 0.16558 0.17535 0.17753 0.18166 0.18526 0.19727 0.21639 0.22399 0.23263 0.23890 0.24583 0.25084 0.25853 0.26335 0.27104 0.28213 0.30020 0.30983 0.31567 0.31721 0.32532 0.36785 0.37999 0.46181 0.52098 0.52906 0.53218 0.54768 0.56238 0.58656 0.59166 0.60297 0.62397 0.63102 0.64189 0.94588 0.95016 0.95935 0.96837 0.97740 0.98387 1.00169 1.01356 1.02019 1.03194 1.03969 1.05899 1.06930 1.07432 1.09102 1.11312 1.19514 1.22234 1.22738 1.26476 1.26743 1.28886 1.29247 1.31886 1.32207 1.32688 1.38619 1.39393 1.42058 1.43019 1.46437 1.47600 1.50170 1.51056 1.52298 1.53756 1.56391 1.58969 1.60611 1.62275 1.67615 1.68669 1.69207 1.76078 1.78762 1.79913 1.86365 2.04774 2.06520 2.07092 2.08281 2.08842 2.28330 2.34317 2.43850 2.45834 2.48041 2.50986 2.55926 2.57420 2.58856 2.62491 2.69149 2.74699 2.76090 2.77529 2.80289 2.86932 2.93448 3.06776 3.07730 3.09309 3.10394 3.12764 3.13058 3.14266 3.14420 3.16056 3.17168 3.19800 3.21318 3.22473 3.31842 3.33014 3.33952 3.34610 3.38120 3.68038 3.70397 3.70881 3.72436 3.74360 3.90620 3.90913 3.92347 3.93847 3.94561 3.96593 4.95030 4.96074 4.96175 5.00728 5.02137 5.20003 5.22859 5.33835 5.34462 5.34947 5.39424 5.41524 5.61315 5.63079 5.68007 5.68542 5.71614 5.72808 49.87946 49.88667 49.90851 49.91209 49.92892 50.02235 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 -1.115203 0.408041 0.280856 0.431019 0.421958 0.418928 -0.785266 0.382128 -0.755135 0.305288 0.383558 0.307902 -0.770735 0.309300 -0.773445 0.311451 -0.760646 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.834347 -0.019580 -0.041805 -0.039477 -0.030975 -0.033816 -1.00000 1.16189167e+00 1.18998606e+00 -1.31622666e-01 7.08036168e+01 -3.62641323e-01 7.43769544e+01 -4.34347274e-01 -2.68651154e-01 6.66050264e+01 -9.2017 -5.1357 -0.0012 -0.0007 0.0004 9.1481 17.9413 30.0671 61.2680 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 16.0939 28.8714 61.0929 63.7548 89.7420 110.3334 127.7507 138.9090 160.2022 188.5261 216.8922 218.1100 236.9370 257.4730 278.6540 292.3533 427.7300 452.9090 484.7960 513.1163 527.4739 546.9436 587.4541 627.8065 647.6358 834.5517 865.4397 932.9664 945.1889 1613.4021 1624.0105 1641.0238 1660.4385 1671.0456 2899.4622 2949.4324 3079.2049 3193.0648 3502.4255 3526.6594 3822.4498 3831.8270 3831.8955 3837.0620 3840.3796 6.7935 7.6878 6.1791 5.2106 6.6668 1.1205 5.0244 1.0897 5.8199 6.8179 1.1594 3.9525 1.2651 4.9658 5.2212 5.8790 1.0469 1.0563 1.0356 1.0720 1.0666 1.0724 1.0397 1.0476 1.0589 1.0311 1.0516 1.0404 1.0413 1.0709 1.0705 1.0658 1.0659 1.0690 1.0761 1.0742 1.0722 1.0665 1.0496 1.0829 1.0665 1.0655 1.0656 1.0656 1.0654 0.0010 0.0038 0.0136 0.0125 0.0316 0.0080 0.0483 0.0124 0.0880 0.1428 0.0321 0.1108 0.0418 0.1940 0.2389 0.2961 0.1129 0.1277 0.1434 0.1663 0.1748 0.1890 0.2114 0.2433 0.2617 0.4231 0.4641 0.5336 0.5481 1.6425 1.6635 1.6911 1.7315 1.7588 5.3303 5.5057 5.9896 6.4065 7.5858 7.9355 9.1815 9.2175 9.2187 9.2440 9.2582 8.8825 4.6978 7.2877 8.6059 1.6223 206.7711 10.1168 229.7312 0.0590 2.9083 157.0615 8.9213 211.9690 29.8730 120.1969 160.9485 203.5805 206.1896 49.8382 113.1464 29.4470 31.8680 30.2410 224.5605 494.2112 35.8457 398.8568 278.9848 278.1433 100.2309 337.1385 91.4802 32.7614 121.9100 2111.0599 2973.0620 1440.0838 1191.0431 609.5367 1036.6907 27.1242 24.6536 93.5915 90.5495 150.0592 0.01 0.01 0.06 -0.02 0.03 0.04 0.10 0.02 0.04 -0.02 0.01 0.22 -0.00 -0.00 0.09 -0.11 0.02 -0.12 0.28 -0.05 -0.29 0.17 -0.04 -0.07 -0.03 0.04 0.04 -0.03 0.04 0.06 0.18 -0.04 -0.19 -0.21 0.03 -0.26 -0.02 -0.02 0.09 0.01 0.07 0.21 -0.05 0.00 0.32 -0.04 -0.14 0.47 -0.20 0.02 -0.25 0.01 -0.01 0.04 -0.14 -0.06 -0.19 0.06 0.00 0.02 0.02 0.01 -0.04 -0.04 0.00 0.22 0.06 -0.04 0.13 0.16 0.13 -0.16 0.12 0.10 -0.17 -0.22 -0.10 -0.34 -0.24 -0.03 -0.13 0.08 0.09 0.02 0.04 -0.08 0.10 -0.06 0.00 0.35 -0.09 0.12 0.47 0.02 0.03 -0.12 0.07 0.04 -0.09 0.10 -0.06 0.21 0.05 -0.14 -0.21 0.01 0.00 -0.07 0.05 -0.13 -0.21 -0.12 -0.02 -0.00 0.02 -0.12 -0.08 0.18 -0.04 -0.09 -0.10 0.07 -0.08 -0.19 0.05 0.02 -0.01 0.10 0.03 -0.03 0.12 0.13 -0.07 0.05 -0.06 0.27 0.09 0.01 0.01 -0.11 0.04 0.00 0.00 0.16 -0.28 0.06 0.19 -0.44 -0.18 0.30 0.34 0.03 0.02 -0.13 -0.06 0.15 -0.04 -0.17 0.04 -0.12 -0.07 0.15 -0.07 -0.07 0.07 -0.02 0.00 0.04 0.01 0.14 0.03 0.02 0.03 0.01 -0.01 0.02 0.02 0.02 -0.30 -0.05 0.09 -0.28 -0.14 0.04 0.03 -0.00 -0.27 0.53 -0.34 0.04 0.05 -0.04 0.10 -0.05 -0.10 -0.07 -0.06 0.01 -0.06 -0.02 -0.02 0.13 0.33 -0.06 0.24 0.04 0.26 0.11 -0.00 0.10 0.22 0.05 0.27 0.06 0.21 0.09 0.04 -0.17 0.10 0.09 0.01 0.11 -0.22 -0.02 -0.12 -0.17 0.01 -0.14 0.04 -0.04 -0.04 -0.02 -0.11 -0.08 -0.20 -0.03 -0.12 -0.22 0.01 -0.29 -0.04 -0.29 -0.03 -0.02 -0.20 0.09 0.01 0.30 -0.04 0.06 0.24 0.06 -0.02 0.01 -0.04 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.03 -0.02 0.01 -0.04 -0.04 -0.01 -0.00 -0.00 0.61 0.05 0.79 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.03 0.03 -0.06 -0.06 0.14 -0.16 0.18 -0.08 -0.05 -0.05 0.11 -0.16 0.01 0.10 -0.07 -0.16 0.05 0.05 -0.03 0.05 -0.07 -0.08 -0.14 -0.04 -0.00 -0.08 -0.00 0.30 -0.14 -0.02 0.43 0.07 0.22 -0.18 -0.08 -0.05 -0.03 -0.00 -0.05 -0.21 0.04 0.17 -0.14 0.26 0.47 0.03 0.06 0.01 0.04 0.02 0.05 0.00 0.02 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.05 0.14 0.50 0.85 0.01 -0.00 -0.01 0.01 0.01 0.01 0.02 -0.00 -0.03 0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.03 0.01 -0.20 -0.20 0.16 0.00 -0.06 0.01 0.14 0.22 0.03 -0.15 0.24 -0.02 0.20 -0.20 -0.14 0.01 -0.10 0.00 0.15 0.01 0.07 -0.20 -0.17 0.15 -0.20 -0.19 0.13 -0.13 0.01 -0.06 0.21 -0.15 -0.09 -0.10 0.25 -0.04 -0.12 0.13 -0.18 0.09 0.23 0.02 0.07 0.18 0.05 0.19 -0.17 -0.15 -0.02 0.10 -0.04 -0.05 -0.10 0.06 -0.01 0.13 -0.04 0.12 -0.04 0.05 -0.14 -0.06 -0.05 0.08 -0.05 -0.08 -0.04 0.39 -0.01 -0.17 0.27 -0.12 -0.02 -0.11 0.06 -0.00 -0.07 0.11 0.08 0.28 0.11 0.08 -0.08 -0.06 -0.23 -0.16 -0.11 -0.26 -0.07 -0.02 0.24 -0.16 0.14 0.34 -0.17 0.22 0.07 -0.06 -0.05 -0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.01 0.02 0.01 -0.01 -0.05 0.00 -0.01 0.00 0.03 -0.00 0.03 0.03 0.05 0.16 -0.02 -0.00 0.01 -0.02 -0.02 -0.04 0.06 0.07 -0.15 -0.00 0.00 -0.00 -0.01 -0.04 -0.07 0.21 0.43 0.64 0.00 0.00 0.02 -0.18 0.31 -0.40 0.00 -0.00 0.00 -0.05 0.03 -0.07 0.01 -0.03 -0.01 -0.06 0.01 -0.07 -0.03 0.12 -0.05 -0.05 -0.13 -0.02 -0.04 0.02 -0.03 0.27 0.01 0.16 0.26 -0.01 0.15 0.02 -0.03 0.01 0.03 0.00 0.06 0.22 -0.00 0.28 -0.01 0.01 0.01 -0.12 -0.18 -0.04 -0.30 -0.42 -0.44 -0.10 0.17 -0.06 -0.18 0.17 -0.12 -0.01 0.01 0.01 -0.02 -0.01 -0.04 -0.04 -0.02 0.00 -0.06 -0.01 -0.03 0.03 0.04 -0.05 0.05 -0.03 -0.05 -0.03 0.02 0.00 0.01 -0.00 0.04 0.09 -0.01 -0.12 -0.03 -0.02 0.02 -0.03 -0.02 -0.01 0.07 -0.01 -0.02 -0.01 0.02 0.03 0.03 -0.03 -0.03 0.15 0.24 0.37 0.01 0.06 -0.05 0.29 -0.46 0.65 -0.02 0.02 0.01 -0.05 0.02 0.27 0.17 0.19 -0.04 -0.05 -0.00 0.27 -0.12 -0.17 0.04 -0.15 0.13 0.10 0.19 -0.18 -0.03 0.06 0.00 0.07 0.09 -0.02 -0.04 0.14 0.14 -0.11 0.11 0.13 -0.08 0.09 0.01 0.03 0.14 -0.10 -0.08 -0.17 0.07 -0.07 -0.03 0.22 0.21 -0.16 -0.09 -0.09 0.02 -0.38 0.32 0.14 -0.14 -0.11 0.40 0.06 -0.05 0.01 -0.15 0.14 0.38 0.12 -0.05 -0.06 -0.27 -0.13 -0.06 0.23 -0.08 -0.01 0.15 0.12 0.05 -0.00 0.04 0.04 -0.02 0.02 -0.06 -0.10 0.06 -0.14 -0.16 0.11 0.05 -0.00 0.03 -0.05 0.03 0.02 -0.14 0.10 -0.05 -0.21 0.23 0.05 -0.15 -0.13 -0.07 -0.24 -0.30 0.03 -0.08 0.09 0.05 -0.06 0.44 0.01 -0.17 -0.03 0.14 -0.00 0.49 -0.01 -0.19 -0.08 -0.08 0.27 -0.11 0.06 0.14 -0.03 -0.16 -0.01 -0.05 -0.01 -0.14 -0.15 -0.04 -0.10 -0.09 0.07 -0.03 -0.05 0.02 0.14 -0.14 0.01 0.14 -0.16 -0.10 0.19 -0.11 0.05 0.15 -0.07 0.06 -0.13 -0.09 -0.04 -0.12 -0.06 -0.07 0.10 -0.08 -0.06 -0.03 -0.02 0.01 -0.20 0.02 -0.16 0.79 0.15 -0.21 -0.07 -0.02 0.20 -0.08 -0.02 0.16 -0.07 0.04 -0.14 -0.00 -0.00 0.00 0.04 0.01 -0.03 -0.00 -0.01 0.02 0.18 0.12 -0.10 0.00 0.01 -0.03 0.03 -0.05 -0.01 -0.01 0.00 -0.01 0.17 -0.09 0.02 -0.01 -0.00 -0.01 0.16 0.10 0.02 0.00 0.00 0.01 0.01 -0.04 -0.01 0.04 -0.11 -0.10 -0.09 0.71 0.01 -0.13 0.03 0.22 0.07 0.00 -0.20 -0.05 -0.23 0.20 0.00 0.00 0.00 0.05 0.00 -0.07 0.01 0.01 0.00 -0.07 -0.04 0.05 -0.04 -0.00 0.06 -0.14 0.27 0.13 0.01 -0.00 0.01 -0.17 0.10 -0.00 -0.02 -0.01 -0.01 0.23 0.16 0.01 0.01 -0.02 -0.02 0.02 -0.02 0.00 -0.27 0.16 -0.04 -0.26 0.40 0.07 0.17 -0.13 -0.06 -0.17 -0.17 -0.02 0.17 0.14 0.07 0.00 -0.00 0.00 0.21 0.18 0.09 -0.01 -0.01 0.01 0.30 0.20 -0.17 -0.23 0.16 -0.07 0.09 -0.17 -0.09 -0.01 0.00 0.01 0.21 -0.15 -0.01 0.01 0.00 -0.00 -0.21 -0.16 -0.01 -0.01 0.01 -0.00 0.03 0.04 -0.01 -0.14 0.09 0.00 -0.03 -0.21 0.00 0.03 0.00 -0.10 -0.14 -0.09 0.15 -0.25 -0.42 0.16 0.00 -0.00 0.00 0.01 0.03 0.07 -0.01 -0.00 0.00 0.17 0.12 -0.09 0.00 0.04 -0.09 -0.31 0.53 0.25 -0.01 0.01 -0.00 0.25 -0.15 0.00 0.01 0.00 0.00 -0.07 -0.07 0.01 0.02 -0.03 -0.01 0.04 -0.02 -0.02 -0.22 0.18 0.03 -0.29 -0.03 0.07 -0.23 0.17 0.09 -0.06 -0.01 0.06 0.07 0.07 0.02 0.00 0.01 0.01 -0.35 -0.26 -0.05 -0.01 -0.01 0.01 0.27 0.18 -0.16 0.40 -0.22 -0.00 0.06 -0.10 -0.05 -0.02 0.01 0.00 0.10 -0.04 0.02 -0.02 -0.01 0.00 0.31 0.23 0.02 -0.00 0.00 -0.00 0.03 0.02 -0.02 -0.01 0.07 0.09 -0.15 -0.29 0.03 -0.24 0.11 0.17 -0.04 -0.05 0.01 -0.02 0.03 -0.05 -0.00 -0.01 0.01 0.47 0.18 -0.34 -0.01 -0.00 -0.00 0.03 0.02 -0.02 -0.39 0.12 0.22 0.02 -0.04 -0.02 0.01 -0.01 -0.01 0.09 -0.02 0.04 -0.04 -0.03 0.01 0.32 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.19 0.11 -0.05 0.09 -0.00 -0.01 0.14 -0.05 -0.14 0.14 0.13 -0.08 -0.02 -0.05 0.03 0.00 0.01 -0.01 -0.02 -0.18 -0.42 -0.01 -0.01 0.01 0.22 0.14 -0.12 -0.07 -0.22 0.56 -0.04 0.07 0.03 0.01 -0.00 -0.02 -0.19 0.20 0.07 0.02 0.02 0.02 -0.28 -0.09 -0.10 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.20 0.16 0.01 0.04 -0.18 0.00 -0.07 0.04 0.04 0.24 0.16 -0.21 -0.05 -0.02 -0.04 0.01 -0.01 -0.02 -0.11 0.14 0.53 -0.01 -0.01 0.01 0.24 0.16 -0.14 -0.25 0.15 -0.02 -0.02 0.03 0.02 0.02 -0.02 0.01 -0.43 0.21 -0.05 -0.01 -0.01 -0.02 0.15 0.00 0.09 0.00 -0.00 0.00 0.00 0.00 -0.01 0.10 -0.08 0.00 -0.01 0.06 -0.00 -0.04 0.03 0.00 -0.16 -0.13 0.09 0.01 0.01 0.00 0.03 0.00 -0.04 -0.34 -0.08 0.40 0.00 0.01 -0.00 -0.13 -0.08 0.07 -0.35 -0.07 0.60 0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.32 -0.08 0.10 0.00 0.00 -0.01 0.08 -0.01 0.05 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.12 0.33 0.56 -0.01 0.18 0.01 0.07 -0.09 0.11 -0.07 -0.12 -0.17 -0.41 -0.02 -0.53 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.03 -0.02 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.02 -0.03 -0.01 -0.03 0.12 0.34 0.59 0.23 -0.01 -0.10 0.01 -0.03 0.05 0.01 0.01 0.01 0.40 0.00 0.54 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.02 -0.02 0.00 -0.00 -0.00 0.01 -0.02 0.03 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.02 -0.00 0.03 -0.00 -0.03 -0.08 -0.14 -0.00 -0.27 0.00 0.24 -0.39 0.54 -0.18 -0.31 -0.48 0.08 0.00 0.11 -0.00 0.00 -0.00 -0.07 -0.06 -0.03 -0.00 0.00 0.01 0.01 0.01 -0.00 0.08 -0.06 0.03 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 0.02 0.02 -0.20 0.03 0.02 0.23 -0.35 0.49 0.23 0.37 0.58 -0.03 -0.00 -0.04 -0.01 -0.00 -0.01 0.01 0.02 0.04 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.02 0.04 -0.01 0.01 0.01 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.41 -0.27 0.09 0.02 -0.01 -0.01 -0.18 0.12 0.17 0.28 0.23 -0.25 -0.18 -0.28 0.14 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.04 0.00 0.01 0.27 0.19 -0.17 0.01 -0.01 0.01 0.13 -0.22 -0.10 -0.03 -0.00 0.01 0.27 -0.17 0.01 0.02 0.00 -0.01 -0.16 -0.11 -0.01 0.00 0.03 -0.00 -0.01 -0.00 0.01 0.23 -0.16 0.04 0.01 0.02 -0.00 0.35 -0.23 -0.32 0.22 0.18 -0.20 0.20 0.32 -0.17 -0.01 -0.00 -0.01 0.06 0.06 0.05 -0.02 0.00 0.00 0.15 0.11 -0.09 0.07 -0.06 0.04 -0.15 0.24 0.11 -0.03 -0.00 0.01 0.21 -0.13 0.01 -0.04 -0.00 0.02 0.30 0.22 0.03 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.11 0.08 -0.04 -0.01 -0.02 0.00 -0.34 0.24 0.32 0.18 0.15 -0.17 0.26 0.41 -0.19 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.01 -0.00 -0.00 -0.08 -0.06 0.05 -0.04 0.03 -0.02 -0.18 0.30 0.13 -0.02 -0.00 0.01 0.18 -0.11 0.01 0.04 -0.00 -0.02 -0.29 -0.21 -0.03 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.40 -0.27 0.08 -0.01 0.02 -0.00 -0.05 0.03 0.06 -0.25 -0.21 0.25 0.12 0.18 -0.09 0.03 0.00 0.02 -0.23 -0.23 -0.18 -0.04 0.00 0.01 0.27 0.19 -0.16 -0.25 0.22 -0.16 -0.08 0.13 0.06 0.03 0.00 -0.01 -0.26 0.15 -0.02 0.01 0.00 -0.00 -0.05 -0.03 -0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.20 -0.13 0.04 -0.00 0.01 -0.00 -0.14 0.10 0.09 -0.20 -0.18 0.15 0.07 0.11 -0.05 -0.05 -0.00 -0.03 0.36 0.37 0.28 -0.02 0.00 0.00 0.13 0.09 -0.08 0.40 -0.35 0.25 -0.05 0.07 0.03 0.02 0.01 -0.01 -0.17 0.12 0.00 0.01 -0.00 -0.01 -0.09 -0.08 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.03 0.03 -0.02 0.00 0.01 0.00 0.53 0.57 0.18 -0.42 0.40 -0.11 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.03 -0.03 0.01 0.00 -0.02 0.02 -0.04 -0.04 -0.01 0.00 -0.03 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.13 0.18 -0.13 0.01 0.00 0.00 0.34 0.39 0.12 0.52 -0.52 0.14 0.18 -0.18 -0.13 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 0.03 0.01 -0.01 -0.00 0.01 -0.04 0.03 -0.01 -0.00 0.03 -0.02 -0.02 -0.03 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.38 0.48 -0.36 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.45 0.42 0.33 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.03 0.02 0.01 -0.04 0.02 0.00 0.00 0.00 0.03 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.03 -0.02 0.00 0.00 -0.00 0.34 0.44 -0.33 -0.00 0.00 -0.02 -0.18 -0.19 -0.06 -0.20 0.20 -0.05 0.42 -0.39 -0.30 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.03 0.02 0.01 -0.04 0.02 -0.01 -0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.01 0.00 -0.00 -0.02 0.01 0.01 0.01 0.00 -0.00 0.01 0.01 -0.03 0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 0.02 -0.02 0.01 -0.00 0.00 0.00 0.04 -0.01 0.03 -0.43 0.67 -0.25 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.23 -0.47 -0.19 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 0.01 -0.03 0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.07 -0.01 -0.30 0.42 -0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.39 0.67 0.31 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.06 0.00 0.01 -0.01 0.25 0.01 0.96 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.03 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.31 -0.35 0.15 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 -0.04 0.03 0.35 0.59 -0.50 0.00 -0.01 -0.01 -0.08 0.11 0.12 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.07 0.07 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.06 -0.10 0.09 0.03 -0.04 -0.04 -0.45 0.61 0.63 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 0.00 0.00 0.00 0.65 0.57 -0.49 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 -0.03 0.03 -0.00 0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 0.03 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.04 0.02 -0.55 0.61 -0.25 -0.01 -0.01 -0.00 0.02 0.02 -0.01 -0.01 -0.02 0.02 0.21 0.35 -0.30 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 107.05556 990.81448 1453.04514 2169.79316 1.0 0.00117 -6.0E-5 -0.00117 1.0 -0.00185 6.0E-5 0.00185 1.0 asymmetric 1 0.08742 0.05961 0.03992 1.82147 1.24204 0.83176 343349.1 23.16 41.54 87.90 91.73 129.12 158.75 183.80 199.86 230.50 271.25 312.06 313.81 340.90 370.45 400.92 420.63 615.41 651.64 697.51 738.26 758.92 786.93 845.22 903.27 931.80 1200.73 1245.17 1342.33 1359.92 2321.33 2336.59 2361.07 2389.00 2404.26 4171.68 4243.58 4430.29 4594.11 5039.21 5074.08 5499.65 5513.14 5513.24 5520.68 5525.45 0.130775 0.146036 0.146980 0.087520 -458.269787 -458.254526 -458.253582 -458.313042 91.639 48.763 125.143 0.000 0.000 0.000 0.889 2.981 39.921 0.889 2.981 29.525 89.861 42.802 55.697 1 0.593 1.986 7.066 2 0.593 1.984 5.905 3 0.597 1.973 4.422 4 0.597 1.972 4.337 5 0.602 1.956 3.666 6 0.606 1.941 3.263 7 0.611 1.925 2.980 8 0.615 1.914 2.819 9 0.622 1.891 2.547 10 0.633 1.856 2.242 11 0.646 1.815 1.985 12 0.646 1.813 1.975 13 0.656 1.784 1.826 14 0.667 1.750 1.679 15 0.679 1.713 1.542 16 0.688 1.688 1.460 17 0.789 1.410 0.866 18 0.811 1.354 0.787 19 0.841 1.284 0.697 20 0.868 1.221 0.626 21 0.882 1.189 0.593 22 0.902 1.146 0.551 23 0.945 1.059 0.472 0.553985e-40 -40.256502 -92.694022 0.786440e+20 19.895666 45.811463 0.201113e-53 -53.696560 -123.640900 1 0.128727e+02 1.109671 2.555111 2 0.717171e+01 0.855622 1.970144 3 0.337971e+01 0.528879 1.217789 4 0.323755e+01 0.510217 1.174818 5 0.229117e+01 0.360057 0.829063 6 0.185617e+01 0.268617 0.618513 7 0.159670e+01 0.203222 0.467937 8 0.146423e+01 0.165610 0.381331 9 0.126186e+01 0.101011 0.232587 10 0.106217e+01 0.026194 0.060315 11 0.913171e+00 -0.039448 -0.090833 12 0.907614e+00 -0.042099 -0.096936 13 0.828713e+00 -0.081596 -0.187881 14 0.755310e+00 -0.121875 -0.280627 15 0.690454e+00 -0.160865 -0.370406 16 0.653275e+00 -0.184904 -0.425758 17 0.408077e+00 -0.389258 -0.896301 18 0.377739e+00 -0.422808 -0.973551 19 0.343561e+00 -0.463996 -1.068391 20 0.316556e+00 -0.499550 -1.150255 21 0.303910e+00 -0.517255 -1.191023 22 0.287767e+00 -0.540959 -1.245604 23 0.257455e+00 -0.589299 -1.356912 0.285501e+07 6.455607 14.864585 1 0.133824e+02 1.126535 2.593943 2 0.768911e+01 0.885876 2.039806 3 0.391649e+01 0.592897 1.365196 4 0.377593e+01 0.577025 1.328648 5 0.284509e+01 0.454096 1.045596 6 0.242233e+01 0.384233 0.884730 7 0.217315e+01 0.337090 0.776179 8 0.204725e+01 0.311170 0.716496 9 0.185731e+01 0.268885 0.619129 10 0.167397e+01 0.223748 0.515199 11 0.154110e+01 0.187830 0.432494 12 0.153623e+01 0.186455 0.429328 13 0.146787e+01 0.166687 0.383810 14 0.140581e+01 0.147927 0.340614 15 0.135248e+01 0.131132 0.301942 16 0.132266e+01 0.121448 0.279644 17 0.114539e+01 0.058953 0.135744 18 0.112665e+01 0.051788 0.119246 19 0.110666e+01 0.044013 0.101345 20 0.109178e+01 0.038137 0.087813 21 0.108512e+01 0.035476 0.081687 22 0.107690e+01 0.032174 0.074083 23 0.106239e+01 0.026284 0.060521 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.632689e+06 5.801190 13.357735 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9532 3.0246 -0.3346 4.2405 -82.5805 -50.3137 -45.3100 0.2724 -1.1664 -1.3968 -23.1791 9.0877 14.0914 0.2724 -1.1664 -1.3968 47.3285 31.8963 9.2274 -19.9709 -2.1913 14.2669 14.2720 0.2524 -21.1482 2.5980 -1236.6974 -576.3160 -131.1485 -33.9819 -71.1589 31.3739 -17.5693 -4.0282 -1.9947 -362.8174 -203.1361 -133.5466 7.5630 26.4932 -0.9034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4005619 9.712E-10 9.46E-6 0.1307748 0.1460356 -458.2545262 -458.2535821 -458.3130416 -14.8443901,5.7786712,9.0657189,-4.3588276,-6.3983475,-0.3997826 C01 [X(H11O6)] 1.1299699 -0.8011133 0.9299296 -1.5041657 -0.1516836 -0.3206706 -0.1639419 -1.7160379 0.2353234 -0.3347209 0.2417133 -1.2575053 0.4612278 -0.1345418 0.2556301 -0.1490228 0.5031387 -0.2724289 0.3161672 -0.2861696 1.1019735 0.2870307 0.0493218 0.099624 0.0488508 0.3261397 -0.0569172 0.1020083 -0.05574 0.2150509 0.9168873 -0.4983503 0.2039915 -0.5338447 0.8231175 -0.2506919 0.1705373 -0.2028378 0.4510811 0.8344816 0.4795555 -0.2070868 0.4868623 0.9222429 -0.1879311 -0.2556388 -0.2384328 0.4286317 0.5885859 0.3487258 0.1087667 0.3537579 1.024639 0.2733848 0.1467611 0.3359329 0.4687546 -0.9658945 -0.0007594 -0.0052626 -0.0021697 -1.1189764 0.073692 -0.0113949 0.0739049 -0.9786587 0.5661515 0.1833418 -0.1098292 0.2555638 0.591717 -0.1427831 -0.1349718 -0.1161158 0.5176496 -0.7740939 0.2012487 -0.1379554 0.1877889 -0.9103546 0.1149343 -0.1445162 0.1490629 -1.268009 0.286018 -0.1074063 0.0166733 -0.0738322 0.3698478 0.045813 -0.0364311 0.015469 0.3892465 0.5961075 -0.2071546 0.0486742 -0.2723039 0.6460332 -0.0146766 0.0866869 -0.0433181 0.4222516 0.4054039 -0.0050802 -0.0592507 0.0297772 0.3272401 0.0963963 -0.0761243 0.0367171 0.3158932 -1.177075 -0.1367052 0.211365 -0.1365344 -1.2824031 0.1143292 0.2130808 0.1187975 -0.74235 0.3483766 0.0040658 -0.0954736 -0.0284685 0.4050298 0.001247 -0.0447155 0.0408191 0.2910834 -1.2110572 0.2528763 0.0401517 0.245673 -1.0957713 0.2713133 0.0492726 0.2720183 -0.9035284 0.3481898 -0.0697645 -0.0636608 -0.0091812 0.3240434 -0.0376586 -0.045371 -0.0788236 0.3731176 -1.0061742 -0.2076898 0.0143134 -0.2389747 -1.1396459 -0.2633461 -0.0006297 -0.2629973 -0.8246822 70.0711832|0.8430615|73.0802485|1.3996187|-2.7763451|68.6341661 0.000020725 0.000008827 -0.000007950 -0.000001845 0.000002644 0.000003472 0.000009923 0.000012545 0.000005388 -0.000015751 -0.000012561 0.000003980 -0.000013168 -0.000003858 0.000010151 -0.000012649 -0.000025229 0.000005353 0.000002307 -0.000011840 -0.000010960 0.000004779 -0.000008307 -0.000000922 -0.000007945 0.000000044 0.000002119 0.000000862 0.000007435 0.000000175 -0.000001712 0.000003421 -0.000012580 -0.000008461 0.000005020 0.000007390 0.000005230 0.000011464 0.000004063 0.000010589 -0.000010270 -0.000009475 0.000011612 0.000010286 -0.000013309 -0.000005584 -0.000004684 0.000000462 0.000001088 0.000015063 0.000012643 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:.8508,-.1659,-.5846;1.5567,-.7083,.8506;1.3799,-.4878,-1.3239;-.3013,.8526,-1.1384;-.2254,-1.3499,-.2115;1.5773,1.276,-.0922;-2.9627,-.1158,-.1173;-2.3936,.5406,-.5692;1.9572,-1.0043,1.715;1.3172,-1.6273,2.0783;-2.3509,-.8681,.0155;2.4475,1.9201,1.0188;-.9142,-2.0413,.0337;-.6678,-2.3328,.9196;-1.0459,1.4617,-1.4361;-.8463,2.3143,-1.0317;1.9813,2.1388,.2038; 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:.8508,-.1659,-.5846;1.5567,-.7083,.8506;1.3799,-.4878,-1.3239;-.3013,.8527,-1.1384;-.2254,-1.3499,-.2115;1.5773,1.276,-.0922;-2.9627,-.1158,-.1173;-2.3936,.5406,-.5692;1.9572,-1.0043,1.715;1.3172,-1.6273,2.0783;-2.3509,-.8681,.0155;2.4475,1.9201,1.0188;-.9142,-2.0413,.0337;-.6678,-2.3328,.9196;-1.0459,1.4617,-1.4361;-.8463,2.3143,-1.0317;1.9813,2.1388,.2038; 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/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 277.3573122703 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) -0.0136933443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.688900 0.000000 0.964409 2.192800 0.000000 1.634490 3.137678 2.158179 0.000000 1.642890 2.171586 2.134863 2.390807 0.000000 1.688010 2.196978 2.160282 2.191521 3.187319 0.000000 3.842296 4.659699 4.522409 3.010497 3.004074 4.748518 0.000000 3.320512 4.379625 3.983332 2.190681 2.898836 4.066480 0.979214 0.000000 2.686097 0.997555 3.136034 4.085458 2.931627 2.934323 5.324630 5.151130 0.000000 3.073129 1.552136 3.588470 4.372281 2.774841 3.634275 5.042094 5.047740 0.964187 0.000000 3.332290 3.999078 3.982190 2.914354 2.191213 4.476548 0.978750 1.525917 4.633185 4.276266 0.000000 3.077700 2.780331 3.525056 3.653675 4.398997 1.551359 5.891165 5.278428 3.045899 3.870969 5.639696 0.000000 2.648539 2.924066 3.085414 3.181911 1.006357 4.150678 2.815415 3.036224 3.485283 3.054687 1.854910 5.288209 0.000000 3.043652 2.755380 3.553906 3.810052 1.562433 4.368881 3.355123 3.667658 3.047574 2.404224 2.407381 5.272760 0.964638 0.000000 2.640420 4.088009 3.114133 1.006988 3.174565 2.953245 2.810954 1.848292 5.002944 5.241895 3.039477 4.294328 3.801170 4.482236 0.000000 3.038339 4.295758 3.590684 1.563569 3.805807 2.798993 3.349623 2.398708 5.139748 5.467078 3.672627 3.899942 4.484515 5.043253 0.964508 0.000000 2.685430 2.950360 3.097469 2.943834 4.148867 0.997665 5.443285 4.721452 3.487661 4.258955 5.276903 0.964115 5.087925 5.246454 3.508856 3.090768 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:.61,-.0147,.8368;1.554,1.1316,.0323;.8533,-.0077,1.77;-.4319,-1.2415,.5518;-.534,1.1459,.6288;1.7015,-1.0598,.0847;-2.8619,-.0964,-.8072;-2.3186,-.8463,-.4889;2.105,1.7928,-.4719;1.4776,2.4704,-.7493;-2.3916,.6769,-.4346;2.941,-1.112,-.8469;-1.2519,1.8317,.4643;-.8399,2.4885,-.1096;-1.0987,-1.9641,.3348;-.6407,-2.5479,-.2815;2.3261,-1.6865,-.3763; 1.8214724 1.2420407 0.8317573 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 5.91D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400561874825 -458.400561875 1 4.568375521913e+02 -1.649563755455e+03 4.569755946800e+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. PT39.800S Tue Jul 18 13:26:38 2023 -19.10753 -19.10668 -19.10363 -19.10298 -19.09887 -19.06139 -1.00142 -0.99248 -0.99143 -0.98705 -0.98081 -0.91489 -0.51777 -0.51665 -0.51343 -0.50839 -0.50073 -0.42415 -0.40038 -0.39760 -0.38482 -0.37717 -0.36512 -0.31091 -0.30970 -0.30817 -0.30542 -0.30247 -0.27239 -0.27080 0.01328 0.05168 0.06010 0.08338 0.09637 0.10667 0.11741 0.13073 0.13225 0.14482 0.15678 0.16558 0.17535 0.17753 0.18166 0.18526 0.19727 0.21639 0.22399 0.23263 0.23890 0.24583 0.25084 0.25853 0.26335 0.27104 0.28213 0.30020 0.30983 0.31567 0.31721 0.32532 0.36785 0.37999 0.46181 0.52098 0.52906 0.53218 0.54768 0.56238 0.58656 0.59166 0.60297 0.62397 0.63102 0.64189 0.94588 0.95016 0.95935 0.96837 0.97740 0.98387 1.00169 1.01356 1.02019 1.03194 1.03969 1.05899 1.06930 1.07432 1.09102 1.11312 1.19514 1.22234 1.22738 1.26476 1.26743 1.28886 1.29247 1.31886 1.32207 1.32688 1.38619 1.39393 1.42058 1.43019 1.46437 1.47600 1.50170 1.51056 1.52298 1.53756 1.56391 1.58969 1.60611 1.62275 1.67615 1.68669 1.69207 1.76078 1.78762 1.79913 1.86365 2.04774 2.06520 2.07092 2.08281 2.08842 2.28330 2.34317 2.43850 2.45834 2.48041 2.50986 2.55926 2.57420 2.58856 2.62491 2.69149 2.74699 2.76090 2.77529 2.80289 2.86932 2.93448 3.06776 3.07730 3.09309 3.10394 3.12764 3.13058 3.14266 3.14420 3.16056 3.17168 3.19800 3.21318 3.22473 3.31842 3.33014 3.33952 3.34610 3.38120 3.68038 3.70397 3.70881 3.72436 3.74360 3.90620 3.90913 3.92347 3.93847 3.94561 3.96593 4.95030 4.96074 4.96175 5.00728 5.02137 5.20003 5.22859 5.33835 5.34462 5.34947 5.39424 5.41524 5.61315 5.63079 5.68007 5.68542 5.71614 5.72808 49.87946 49.88667 49.90851 49.91209 49.92892 50.02235 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 -1.115203 0.408041 0.280856 0.431019 0.421958 0.418928 -0.785266 0.382128 -0.755135 0.305288 0.383558 0.307902 -0.770735 0.309300 -0.773445 0.311451 -0.760646 -1.00000 2.9532 3.0246 -0.3346 4.2405 -82.5805 -50.3137 -45.3100 0.2724 -1.1664 -1.3968 -23.1791 9.0877 14.0914 0.2724 -1.1664 -1.3968 47.3285 31.8963 9.2273 -19.9709 -2.1913 14.2669 14.2720 0.2524 -21.1482 2.5980 -1236.6974 -576.3159 -131.1485 -33.9819 -71.1589 31.3739 -17.5693 -4.0282 -1.9948 -362.8174 -203.1361 -133.5466 7.5630 26.4932 -0.9034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF21 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4005619 RMSD=1.256e-09 Dipole=1.12997,-0.8011134,0.9299296 Quadrupole=-14.8443921,5.7786727,9.0657194,-4.3588273,-6.3983481,-0.3997824 PG=C01 [X(H11O6)] 0 0.8507936579 -0.1659306448 -0.5845998961 0 1.5567332281 -0.7082593137 0.8506395506 0 1.3799291878 -0.4877676561 -1.323870975 0 -0.3013232517 0.8526498525 -1.1383835662 0 -0.2253934612 -1.3498682204 -0.2115034562 0 1.5772570296 1.2760078134 -0.0922154266 0 -2.9626507359 -0.1157654628 -0.1173059846 0 -2.3936347279 0.5406419708 -0.5692027033 0 1.9571922966 -1.0043277404 1.7149846744 0 1.3172247209 -1.6273189418 2.0782761153 0 -2.3509080048 -0.8681451531 0.015534218 0 2.4475386038 1.9201272715 1.0188356131 0 -0.9142422598 -2.0413252645 0.0337064525 0 -0.667753276 -2.332766515 0.9196134301 0 -1.0459313238 1.4617003204 -1.436111536 0 -0.8463294958 2.314269532 -1.0316846044 0 1.9813467637 2.1388212619 0.2037557905 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:.8508,-.1659,-.5846;1.5567,-.7083,.8506;1.3799,-.4878,-1.3239;-.3013,.8527,-1.1384;-.2254,-1.3499,-.2115;1.5773,1.276,-.0922;-2.9627,-.1158,-.1173;-2.3936,.5406,-.5692;1.9572,-1.0043,1.715;1.3172,-1.6273,2.0783;-2.3509,-.8681,.0155;2.4475,1.9201,1.0188;-.9142,-2.0413,.0337;-.6678,-2.3328,.9196;-1.0459,1.4617,-1.4361;-.8463,2.3143,-1.0317;1.9813,2.1388,.2038; 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/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 277.3573122703 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) -0.0136933443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.688900 0.000000 0.964409 2.192800 0.000000 1.634490 3.137678 2.158179 0.000000 1.642890 2.171586 2.134863 2.390807 0.000000 1.688010 2.196978 2.160282 2.191521 3.187319 0.000000 3.842296 4.659699 4.522409 3.010497 3.004074 4.748518 0.000000 3.320512 4.379625 3.983332 2.190681 2.898836 4.066480 0.979214 0.000000 2.686097 0.997555 3.136034 4.085458 2.931627 2.934323 5.324630 5.151130 0.000000 3.073129 1.552136 3.588470 4.372281 2.774841 3.634275 5.042094 5.047740 0.964187 0.000000 3.332290 3.999078 3.982190 2.914354 2.191213 4.476548 0.978750 1.525917 4.633185 4.276266 0.000000 3.077700 2.780331 3.525056 3.653675 4.398997 1.551359 5.891165 5.278428 3.045899 3.870969 5.639696 0.000000 2.648539 2.924066 3.085414 3.181911 1.006357 4.150678 2.815415 3.036224 3.485283 3.054687 1.854910 5.288209 0.000000 3.043652 2.755380 3.553906 3.810052 1.562433 4.368881 3.355123 3.667658 3.047574 2.404224 2.407381 5.272760 0.964638 0.000000 2.640420 4.088009 3.114133 1.006988 3.174565 2.953245 2.810954 1.848292 5.002944 5.241895 3.039477 4.294328 3.801170 4.482236 0.000000 3.038339 4.295758 3.590684 1.563569 3.805807 2.798993 3.349623 2.398708 5.139748 5.467078 3.672627 3.899942 4.484515 5.043253 0.964508 0.000000 2.685430 2.950360 3.097469 2.943834 4.148867 0.997665 5.443285 4.721452 3.487661 4.258955 5.276903 0.964115 5.087925 5.246454 3.508856 3.090768 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:.61,-.0147,.8368;1.554,1.1316,.0323;.8533,-.0077,1.77;-.4319,-1.2415,.5518;-.534,1.1459,.6288;1.7015,-1.0598,.0847;-2.8619,-.0964,-.8072;-2.3186,-.8463,-.4889;2.105,1.7928,-.4719;1.4776,2.4704,-.7493;-2.3916,.6769,-.4346;2.941,-1.112,-.8469;-1.2519,1.8317,.4643;-.8399,2.4885,-.1096;-1.0987,-1.9641,.3348;-.6407,-2.5479,-.2815;2.3261,-1.6865,-.3763; 1.8214724 1.2420407 0.8317573 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 5.91D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400561874825 -458.400561875 1 4.568375521913e+02 -1.649563755455e+03 4.569755946800e+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. PT262.600S Tue Jul 18 13:27:15 2023 -19.10753 -19.10668 -19.10363 -19.10298 -19.09887 -19.06139 -1.00142 -0.99248 -0.99143 -0.98705 -0.98081 -0.91489 -0.51777 -0.51665 -0.51343 -0.50839 -0.50073 -0.42415 -0.40038 -0.39760 -0.38482 -0.37717 -0.36512 -0.31091 -0.30970 -0.30817 -0.30542 -0.30247 -0.27239 -0.27080 0.01328 0.05168 0.06010 0.08338 0.09637 0.10667 0.11741 0.13073 0.13225 0.14482 0.15678 0.16558 0.17535 0.17753 0.18166 0.18526 0.19727 0.21639 0.22399 0.23263 0.23890 0.24583 0.25084 0.25853 0.26335 0.27104 0.28213 0.30020 0.30983 0.31567 0.31721 0.32532 0.36785 0.37999 0.46181 0.52098 0.52906 0.53218 0.54768 0.56238 0.58656 0.59166 0.60297 0.62397 0.63102 0.64189 0.94588 0.95016 0.95935 0.96837 0.97740 0.98387 1.00169 1.01356 1.02019 1.03194 1.03969 1.05899 1.06930 1.07432 1.09102 1.11312 1.19514 1.22234 1.22738 1.26476 1.26743 1.28886 1.29247 1.31886 1.32207 1.32688 1.38619 1.39393 1.42058 1.43019 1.46437 1.47600 1.50170 1.51056 1.52298 1.53756 1.56391 1.58969 1.60611 1.62275 1.67615 1.68669 1.69207 1.76078 1.78762 1.79913 1.86365 2.04774 2.06520 2.07092 2.08281 2.08842 2.28330 2.34317 2.43850 2.45834 2.48041 2.50986 2.55926 2.57420 2.58856 2.62491 2.69149 2.74699 2.76090 2.77529 2.80289 2.86932 2.93448 3.06776 3.07730 3.09309 3.10394 3.12764 3.13058 3.14266 3.14420 3.16056 3.17168 3.19800 3.21318 3.22473 3.31842 3.33014 3.33952 3.34610 3.38120 3.68038 3.70397 3.70881 3.72436 3.74360 3.90620 3.90913 3.92347 3.93847 3.94561 3.96593 4.95030 4.96074 4.96175 5.00728 5.02137 5.20003 5.22859 5.33835 5.34462 5.34947 5.39424 5.41524 5.61315 5.63079 5.68007 5.68542 5.71614 5.72808 49.87946 49.88667 49.90851 49.91209 49.92892 50.02235 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 -1.115203 0.408041 0.280856 0.431019 0.421958 0.418928 -0.785266 0.382128 -0.755135 0.305288 0.383558 0.307902 -0.770735 0.309300 -0.773445 0.311451 -0.760646 -1.00000 2.9532 3.0246 -0.3346 4.2405 -82.5805 -50.3137 -45.3100 0.2724 -1.1664 -1.3968 -23.1791 9.0877 14.0914 0.2724 -1.1664 -1.3968 47.3285 31.8963 9.2273 -19.9709 -2.1913 14.2669 14.2720 0.2524 -21.1482 2.5980 -1236.6974 -576.3159 -131.1485 -33.9819 -71.1589 31.3739 -17.5693 -4.0282 -1.9948 -362.8174 -203.1361 -133.5466 7.5630 26.4932 -0.9034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF21 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4005619 RMSD=1.256e-09 Dipole=1.12997,-0.8011134,0.9299296 Quadrupole=-14.8443921,5.7786727,9.0657194,-4.3588273,-6.3983481,-0.3997824 PG=C01 [X(H11O6)] 0 0.8507936579 -0.1659306448 -0.5845998961 0 1.5567332281 -0.7082593137 0.8506395506 0 1.3799291878 -0.4877676561 -1.323870975 0 -0.3013232517 0.8526498525 -1.1383835662 0 -0.2253934612 -1.3498682204 -0.2115034562 0 1.5772570296 1.2760078134 -0.0922154266 0 -2.9626507359 -0.1157654628 -0.1173059846 0 -2.3936347279 0.5406419708 -0.5692027033 0 1.9571922966 -1.0043277404 1.7149846744 0 1.3172247209 -1.6273189418 2.0782761153 0 -2.3509080048 -0.8681451531 0.015534218 0 2.4475386038 1.9201272715 1.0188356131 0 -0.9142422598 -2.0413252645 0.0337064525 0 -0.667753276 -2.332766515 0.9196134301 0 -1.0459313238 1.4617003204 -1.436111536 0 -0.8463294958 2.314269532 -1.0316846044 0 1.9813467637 2.1388212619 0.2037557905 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:.8508,-.1659,-.5846;1.5567,-.7083,.8506;1.3799,-.4878,-1.3239;-.3013,.8527,-1.1384;-.2254,-1.3499,-.2115;1.5773,1.276,-.0922;-2.9627,-.1158,-.1173;-2.3936,.5406,-.5692;1.9572,-1.0043,1.715;1.3172,-1.6273,2.0783;-2.3509,-.8681,.0155;2.4475,1.9201,1.0188;-.9142,-2.0413,.0337;-.6678,-2.3328,.9196;-1.0459,1.4617,-1.4361;-.8463,2.3143,-1.0317;1.9813,2.1388,.2038; 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/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 277.3573122703 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) -0.0136933443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.688900 0.000000 0.964409 2.192800 0.000000 1.634490 3.137678 2.158179 0.000000 1.642890 2.171586 2.134863 2.390807 0.000000 1.688010 2.196978 2.160282 2.191521 3.187319 0.000000 3.842296 4.659699 4.522409 3.010497 3.004074 4.748518 0.000000 3.320512 4.379625 3.983332 2.190681 2.898836 4.066480 0.979214 0.000000 2.686097 0.997555 3.136034 4.085458 2.931627 2.934323 5.324630 5.151130 0.000000 3.073129 1.552136 3.588470 4.372281 2.774841 3.634275 5.042094 5.047740 0.964187 0.000000 3.332290 3.999078 3.982190 2.914354 2.191213 4.476548 0.978750 1.525917 4.633185 4.276266 0.000000 3.077700 2.780331 3.525056 3.653675 4.398997 1.551359 5.891165 5.278428 3.045899 3.870969 5.639696 0.000000 2.648539 2.924066 3.085414 3.181911 1.006357 4.150678 2.815415 3.036224 3.485283 3.054687 1.854910 5.288209 0.000000 3.043652 2.755380 3.553906 3.810052 1.562433 4.368881 3.355123 3.667658 3.047574 2.404224 2.407381 5.272760 0.964638 0.000000 2.640420 4.088009 3.114133 1.006988 3.174565 2.953245 2.810954 1.848292 5.002944 5.241895 3.039477 4.294328 3.801170 4.482236 0.000000 3.038339 4.295758 3.590684 1.563569 3.805807 2.798993 3.349623 2.398708 5.139748 5.467078 3.672627 3.899942 4.484515 5.043253 0.964508 0.000000 2.685430 2.950360 3.097469 2.943834 4.148867 0.997665 5.443285 4.721452 3.487661 4.258955 5.276903 0.964115 5.087925 5.246454 3.508856 3.090768 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:.61,-.0147,.8368;1.554,1.1316,.0323;.8533,-.0077,1.77;-.4319,-1.2415,.5518;-.534,1.1459,.6288;1.7015,-1.0598,.0847;-2.8619,-.0964,-.8072;-2.3186,-.8463,-.4889;2.105,1.7928,-.4719;1.4776,2.4704,-.7493;-2.3916,.6769,-.4346;2.941,-1.112,-.8469;-1.2519,1.8317,.4643;-.8399,2.4885,-.1096;-1.0987,-1.9641,.3348;-.6407,-2.5479,-.2815;2.3261,-1.6865,-.3763; 1.8214724 1.2420407 0.8317573 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= 3.79D-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 -458.404518683959 -458.416341490513 -0.011822806555 -458.416401886852 -0.000060396339 -458.416416194595 -0.000014307744 -458.416424655651 -0.000008461056 -458.416424675329 -0.000000019678 -458.416424738152 -0.000000062822 -458.416424738216 -0.000000000064 -458.416424738361 -0.000000000146 -458.416424738 9 4.567860880361e+02 -1.649724219217e+03 4.571716597332e+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. PT424S Tue Jul 18 13:28:09 2023 -19.10732 -19.10652 -19.10358 -19.10296 -19.09897 -19.06129 -1.00032 -0.99135 -0.99025 -0.98585 -0.97968 -0.91402 -0.51657 -0.51542 -0.51214 -0.50723 -0.49954 -0.42388 -0.40055 -0.39788 -0.38518 -0.37738 -0.36518 -0.31125 -0.31002 -0.30863 -0.30583 -0.30286 -0.27213 -0.27042 0.01202 0.05039 0.05842 0.08144 0.09500 0.10528 0.11670 0.12985 0.13148 0.14369 0.15577 0.16415 0.17421 0.17670 0.17955 0.18374 0.19515 0.21313 0.22058 0.23139 0.23596 0.24171 0.24791 0.25460 0.26071 0.26698 0.27749 0.28944 0.29748 0.31121 0.31441 0.31607 0.35275 0.36498 0.43225 0.47145 0.50285 0.50995 0.51426 0.51716 0.53273 0.53954 0.54575 0.56925 0.57378 0.62054 0.62988 0.66595 0.67614 0.68999 0.69408 0.71217 0.72028 0.74694 0.75297 0.76646 0.76990 0.78329 0.78539 0.80268 0.81210 0.82603 0.84715 0.85493 0.86585 0.87089 0.89320 0.90322 0.92108 0.93447 0.93761 0.94918 0.96160 0.97514 0.98397 0.99678 1.01049 1.02776 1.03166 1.03580 1.04723 1.05943 1.06432 1.06912 1.09121 1.11044 1.11556 1.13181 1.13820 1.14627 1.16245 1.17794 1.18820 1.20167 1.22312 1.22427 1.26238 1.28446 1.29658 1.30050 1.31774 1.34641 1.36003 1.38990 1.40072 1.43441 1.46179 1.48029 1.48099 1.53195 1.54150 1.56439 1.58932 1.59403 1.60090 1.60652 1.62890 1.66032 1.68350 1.69019 1.72590 1.79517 1.85203 1.89732 1.97070 1.97768 2.03312 2.14861 2.18995 2.22308 2.35491 2.39827 2.59510 2.67672 2.71138 2.71955 2.74513 2.74687 2.75799 2.77354 2.79912 2.84034 2.85302 3.02335 3.05586 3.11821 3.12507 3.15530 3.18101 3.19504 3.21360 3.22790 3.23174 3.25897 3.27846 3.28639 3.30843 3.32448 3.36824 3.39067 3.39271 3.40625 3.43956 3.45848 3.46966 3.47196 3.49561 3.50989 3.52956 3.57478 3.59636 3.61223 3.64036 3.77684 3.78378 3.87773 3.88407 3.98191 3.99165 3.99473 3.99872 4.02205 4.06123 4.08925 4.12228 4.13580 4.16991 4.20417 4.21355 4.23661 4.25128 4.28185 4.30196 4.36781 4.38325 4.46238 4.63444 4.66519 4.67240 4.72885 4.76066 4.78217 4.83934 4.87774 4.91126 4.96981 5.00849 5.01035 5.01142 5.01645 5.02046 5.03416 5.03692 5.03878 5.07540 5.11572 5.14975 5.15794 5.17915 5.19067 5.23788 5.25399 5.25779 5.27657 5.30482 5.31691 5.32796 5.33150 5.35521 5.36380 5.38165 5.39964 5.42904 5.45013 5.45749 5.45984 5.47613 5.48444 5.53554 5.58071 5.58630 5.59330 5.59772 5.59990 5.60406 5.60749 5.64175 5.67612 5.71624 5.72946 5.73375 5.80313 5.84290 5.90038 6.04529 6.08237 6.86042 6.91078 6.95688 6.98359 6.99027 7.00677 7.00984 7.02233 7.07016 7.07411 7.14968 14.33197 14.33556 14.34399 14.35507 14.36211 14.36281 14.36867 14.37164 14.39719 14.40346 14.40836 14.41304 14.42436 14.46641 14.47517 14.49380 14.54469 14.57087 14.63477 14.64332 14.64399 14.65013 14.67799 14.68335 15.02861 15.05765 15.05941 15.07469 15.08248 15.10385 50.01724 50.02769 50.03238 50.03582 50.05474 50.19831 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 -1.217403 0.526462 0.243485 0.560685 0.556937 0.525119 -0.862941 0.430790 -0.835069 0.301651 0.427658 0.300625 -0.856111 0.294047 -0.856937 0.292029 -0.831026 -1.00000 2.7619 2.8332 -0.3179 3.9694 -80.7001 -49.6232 -45.0197 0.2082 -1.1648 -1.3889 -22.2524 8.8244 13.4279 0.2082 -1.1648 -1.3889 44.9880 29.7809 9.1594 -19.3815 -1.8637 12.9846 13.4920 0.1927 -20.8040 2.3869 -1211.1689 -570.2518 -129.9563 -31.1789 -67.9125 28.4437 -17.2566 -3.2926 -1.8981 -355.1265 -199.8098 -132.5232 7.2017 24.6994 -0.8577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF21water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4164247 RMSD=4.576e-09 Dipole=1.0562536,-0.7500379,0.8721384 Quadrupole=-14.284575,5.5905958,8.6939792,-4.1247889,-6.1150326,-0.4441067 PG=C01 [X(H11O6)] 0 0.8507936579 -0.1659306448 -0.5845998961 0 1.5567332281 -0.7082593137 0.8506395506 0 1.3799291878 -0.4877676561 -1.323870975 0 -0.3013232517 0.8526498525 -1.1383835662 0 -0.2253934612 -1.3498682204 -0.2115034562 0 1.5772570296 1.2760078134 -0.0922154266 0 -2.9626507359 -0.1157654628 -0.1173059846 0 -2.3936347279 0.5406419708 -0.5692027033 0 1.9571922966 -1.0043277404 1.7149846744 0 1.3172247209 -1.6273189418 2.0782761153 0 -2.3509080048 -0.8681451531 0.015534218 0 2.4475386038 1.9201272715 1.0188356131 0 -0.9142422598 -2.0413252645 0.0337064525 0 -0.667753276 -2.332766515 0.9196134301 0 -1.0459313238 1.4617003204 -1.436111536 0 -0.8463294958 2.314269532 -1.0316846044 0 1.9813467637 2.1388212619 0.2037557905