Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization acidity/ CONF38 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:.0431,.9461,-.6147;1.293,1.4768,.1192;.2132,1.0951,-1.5494;-1.4725,1.1797,-.4113;.1555,-.5154,-.4358;1.8032,-1.2931,.7816;-2.6409,-1.5524,-.4523;-1.683,-1.6966,-.3743;2.1439,1.7508,.6034;2.7885,1.8734,-.0992;-2.71,-.5802,-.4326;2.53,.0038,1.0942;.2142,-1.5375,-.261;.5371,-1.9106,-1.087;-2.4773,1.2652,-.2894;-2.5974,1.3408,.6611;2.5968,-.9593,1.2308; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187282/Gau-21016.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187282/" 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/ CONF38 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5435 0.9617 1.5469 1.4767 1.0167 1.0158 1.0385 1.9161 0.9711 0.9718 0.9748 1.9072 0.9613 1.8553 1.8655 0.975 0.9622 0.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 4 8 2 2 10 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 7 9 9 9 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 10 12 12 6 8 14 8 14 14 11 16 16 12 105.4078 132.756 102.772 106.1262 104.9283 102.0081 102.4806 104.3292 92.6574 100.0133 90.747 90.9061 104.837 150.2152 103.7878 104.4989 91.7708 104.4103 97.9389 102.6383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 1 13 7 7 9 1 1 1 13 7 7 9 2 4 5 6 8 11 12 2 4 5 6 8 11 12 9 15 13 17 13 15 17 9 15 13 17 13 15 17 6 7 7 2 4 5 5 6 7 7 2 4 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.6351 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 176.1038 179.0401 166.9114 166.6665 168.7799 169.0806 178.7684 180.4886 182.9018 182.3033 180.9958 183.3 178.2703 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 11 11 11 8 8 2 10 5 8 14 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 7 9 9 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 15 15 17 17 17 17 17 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 5 6 14 4 16 6 6 12 12 12 -11.9983 -112.3331 -144.0733 115.592 97.0787 -3.256 1.6851 151.91 -102.8364 112.0382 -97.7369 7.5168 -137.2842 12.9406 118.1943 -132.2918 -34.2304 96.189 -165.7496 -12.8762 85.1852 -10.9049 74.4035 -115.3196 11.7102 -92.5741 0.3887 -103.9802 1.7483 -83.5418 106.1377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 278.2975003380 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.68D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 46 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00032 0.00236 0.00278 0.00443 0.00448 0.00665 0.00755 0.00808 0.00926 0.01373 0.01614 0.01912 0.02189 0.02256 0.02654 0.02855 0.03463 0.03513 0.04277 0.04439 0.04927 0.05766 0.06326 0.06816 0.07104 0.07625 0.08186 0.08833 0.09534 0.09750 0.10224 0.10675 0.12142 0.36427 0.42365 0.43839 0.50708 0.51049 0.51504 0.52243 0.55033 0.55194 0.55251 0.57714 -5.17888099e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3.01783 1.82136 3.01458 2.95579 1.91726 1.91763 1.93497 3.50666 1.84874 1.84880 1.85122 3.50457 1.82226 3.49678 3.49137 1.85110 1.82267 1.82237 1.93002 2.16336 1.75201 1.92531 1.92764 1.73603 1.79149 1.83972 1.64210 1.90727 1.64948 1.65474 1.85229 2.14043 2.01781 2.01683 1.65274 1.83928 1.93099 1.79307 3.06043 3.06414 3.08154 2.92558 2.92073 2.94229 2.94875 3.20659 3.14688 3.26311 3.10237 3.10896 3.11987 3.15469 -0.17872 -2.11303 -2.55446 1.79442 1.85582 -0.07849 0.05020 2.19415 -2.01722 2.09467 -2.04456 0.02725 -2.15687 -0.01292 2.05890 -1.80774 0.15109 2.09800 -2.22635 0.08254 2.04138 -0.06441 1.60496 -1.95971 -0.04967 -1.91734 0.01924 -1.84128 0.02672 -1.64643 1.92000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00141 -0.00002 -0.00022 0.00056 0.00016 0.00007 -0.00013 0.00350 -0.00020 -0.00006 0.00007 0.00199 -0.00001 -0.00033 -0.00007 -0.00001 0.00003 0.00001 0.00296 -0.00688 0.00538 0.00051 -0.00005 -0.00135 -0.00032 0.00008 -0.00292 0.00480 -0.00437 -0.00036 -0.00052 0.00727 0.00047 -0.00482 0.00089 0.00005 -0.00569 0.00065 -0.00125 0.00032 0.00238 0.00176 -0.00123 0.00050 0.00175 0.00035 -0.00025 0.00029 -0.00002 0.00098 0.00113 0.00064 0.00341 -0.00047 0.00666 0.00277 0.00733 0.00344 -0.00247 0.00451 -0.00058 0.00364 0.01063 0.00554 0.00359 0.01057 0.00548 -0.01468 -0.02039 -0.01182 -0.01753 -0.01125 -0.01696 -0.00927 -0.01443 -0.00743 0.01068 0.01112 -0.00263 -0.00237 0.00105 0.00339 -0.00160 0.00178 0.00002 0.00042 -0.00058 -0.00025 -0.00012 0.00013 -0.00300 0.00016 0.00004 -0.00006 -0.00171 0.00001 -0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00316 0.00774 -0.00545 -0.00063 -0.00051 0.00123 0.00030 -0.00011 0.00298 -0.00485 0.00421 0.00027 0.00044 -0.00673 -0.00057 0.00455 -0.00081 -0.00005 0.00573 -0.00064 0.00125 -0.00041 -0.00220 -0.00171 0.00117 -0.00052 -0.00180 -0.00044 0.00026 -0.00047 0.00018 -0.00090 -0.00119 -0.00059 -0.00294 0.00100 -0.00680 -0.00287 -0.00757 -0.00364 0.00278 -0.00367 0.00108 -0.00381 -0.01026 -0.00552 -0.00416 -0.01061 -0.00587 0.01453 0.02030 0.01104 0.01682 0.01121 0.01698 0.00935 0.01426 0.00770 -0.01063 -0.01111 0.00284 0.00262 -0.00148 -0.00362 0.00097 0.00038 0.00000 0.00020 -0.00000 -0.00009 -0.00004 0.00002 0.00050 -0.00003 -0.00002 -0.00000 0.00028 0.00000 -0.00034 -0.00003 0.00002 -0.00000 -0.00000 -0.00018 0.00085 -0.00008 -0.00012 -0.00054 -0.00011 -0.00001 -0.00004 0.00006 -0.00007 -0.00017 -0.00008 -0.00008 0.00054 -0.00008 -0.00027 0.00010 -0.00000 0.00004 0.00001 0.00001 -0.00005 0.00020 0.00007 -0.00003 -0.00001 -0.00005 -0.00009 0.00000 -0.00019 0.00015 0.00008 -0.00007 0.00002 0.00049 0.00055 -0.00013 -0.00007 -0.00026 -0.00020 0.00031 0.00085 0.00051 -0.00017 0.00036 0.00002 -0.00057 -0.00003 -0.00038 -0.00017 -0.00010 -0.00077 -0.00070 -0.00005 0.00002 0.00007 -0.00015 0.00027 0.00005 0.00000 0.00022 0.00025 -0.00042 -0.00027 -0.00062 3.01821 1.82136 3.01478 2.95579 1.91717 1.91759 1.93499 3.50716 1.84871 1.84878 1.85122 3.50485 1.82227 3.49644 3.49135 1.85111 1.82267 1.82237 1.92983 2.16421 1.75192 1.92519 1.92709 1.73592 1.79148 1.83969 1.64216 1.90721 1.64931 1.65466 1.85222 2.14097 2.01772 2.01656 1.65284 1.83928 1.93103 1.79309 3.06045 3.06409 3.08174 2.92565 2.92069 2.94228 2.94870 3.20650 3.14688 3.26292 3.10253 3.10904 3.11980 3.15470 -0.17823 -2.11248 -2.55459 1.79435 1.85556 -0.07869 0.05051 2.19500 -2.01671 2.09450 -2.04420 0.02728 -2.15744 -0.01295 2.05852 -1.80791 0.15100 2.09723 -2.22705 0.08249 2.04140 -0.06434 1.60481 -1.95944 -0.04961 -1.91734 0.01946 -1.84103 0.02630 -1.64670 1.91938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000005 0.001682 0.000573 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.431309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.597 0.9638 1.5952 1.5641 1.0146 1.0148 1.0239 1.8556 0.9783 0.9783 0.9796 1.8545 0.9643 1.8504 1.8476 0.9796 0.9645 0.9644 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 4 8 2 2 10 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 7 9 9 9 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 10 12 12 6 8 14 8 14 14 11 16 16 12 110.5818 123.9513 100.3825 110.312 110.4454 99.4669 102.6449 105.4082 94.0852 109.2786 94.5082 94.8094 106.1286 122.6378 115.6118 115.5559 94.695 105.3832 110.6377 102.7354 -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 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 1 13 7 7 9 1 1 1 13 7 7 2 4 5 6 8 11 12 2 4 5 6 8 11 9 15 13 17 13 15 17 9 15 13 17 13 15 6 7 7 2 4 5 5 6 7 7 2 4 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.3498 -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 = 0.0 175.5623 176.5592 167.6236 167.3452 168.5808 168.9507 183.7242 180.3031 186.9624 177.7529 178.1302 178.7552 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 11 11 11 8 8 2 10 5 8 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 7 9 9 13 13 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 15 15 17 17 17 17 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 5 6 14 4 16 6 6 12 12 -10.24 -121.0677 -146.3598 102.8125 106.3306 -4.4971 2.876 125.7155 -115.5781 120.0157 -117.1448 1.5616 -123.5797 -0.7402 117.9662 -103.5761 8.657 120.2063 -127.5606 4.7291 116.9623 -3.6907 91.9574 -112.2832 -2.8456 -109.8556 1.1023 -105.4975 1.531 -94.3334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0137024683 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:.0431,.9461,-.6147;1.293,1.4768,.1192;.2132,1.0951,-1.5494;-1.4725,1.1797,-.4113;.1555,-.5155,-.4358;1.8032,-1.2931,.7816;-2.6409,-1.5524,-.4523;-1.683,-1.6966,-.3743;2.1439,1.7508,.6034;2.7885,1.8734,-.0992;-2.71,-.5802,-.4326;2.53,.0038,1.0942;.2142,-1.5375,-.261;.5371,-1.9106,-1.087;-2.4773,1.2652,-.2894;-2.5974,1.3408,.6611;2.5968,-.9593,1.2307; 0.000000 1.543512 0.000000 0.961662 2.023848 0.000000 1.546943 2.831503 2.035735 0.000000 1.476745 2.360300 1.958890 2.350396 0.000000 3.172017 2.893358 3.696641 4.274077 2.191310 0.000000 3.670557 4.997817 4.044606 2.971758 2.982495 4.619495 0.000000 3.165570 4.378353 3.573455 2.884171 2.186017 3.694897 0.971839 0.000000 2.558270 1.016678 2.965192 3.799209 3.189022 3.068124 5.909342 5.242645 0.000000 2.943268 1.562563 3.056338 4.328355 3.571114 3.431252 6.429578 5.728391 0.961343 0.000000 3.153159 4.534245 3.549517 2.151551 2.866175 4.727684 0.974839 1.517979 5.483351 6.030318 0.000000 3.161162 2.156525 3.680650 4.434969 2.872092 1.519184 5.617083 4.774597 1.855279 2.233042 5.489012 0.000000 2.514461 3.223966 2.930938 3.201632 1.038521 1.916097 2.861560 1.907223 3.909421 4.276347 3.081651 3.094295 0.000000 2.937338 3.674379 3.058255 3.747667 1.586250 2.340113 3.260448 2.341432 4.341171 4.512632 3.569512 3.520585 0.962228 0.000000 2.561291 3.798249 2.975834 1.015787 3.181766 5.100447 2.827060 3.067585 4.731643 5.304227 1.865539 5.345878 3.885860 4.450665 0.000000 2.958999 3.930251 3.584163 1.562448 3.496693 5.129982 3.100345 3.336683 4.759311 5.465280 2.213372 5.316464 4.127864 4.842730 0.961013 0.000000 3.682063 2.978268 4.198969 4.881634 2.989054 0.971054 5.533326 4.629904 2.818415 3.135256 5.574206 0.975020 2.869843 3.243387 5.745034 5.709096 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:.02,-.9682,.5731;1.4652,-1.3,.1445;-.017,-1.1575,1.5152;-1.3619,-1.363,.0009;-.0183,.5051,.4794;1.7552,1.5481,-.2747;-2.8497,1.2055,-.1434;-1.9271,1.4652,.0177;2.4343,-1.4404,-.1292;2.9056,-1.533,.7036;-2.7861,.2353,-.2143;2.6963,.3683,-.4488;-.0524,1.5363,.3608;.016,1.8893,1.2533;-2.2902,-1.557,-.3633;-2.1723,-1.5832,-1.3167;2.6685,1.3395,-.5304; 2.3367657 1.0462773 0.7693174 -19.10075 -19.10069 -19.10048 -19.10034 -19.10025 -19.06109 -1.00215 -0.99594 -0.98659 -0.98230 -0.98085 -0.91941 -0.51472 -0.51194 -0.51027 -0.50759 -0.50402 -0.41768 -0.39955 -0.39595 -0.39218 -0.38679 -0.36657 -0.30959 -0.30735 -0.30648 -0.30384 -0.30222 -0.26918 -0.26874 0.01800 0.05571 0.06423 0.08605 0.09706 0.11111 0.11850 0.12682 0.13090 0.14663 0.15405 0.16443 0.16557 0.17574 0.18806 0.19427 0.20290 0.21280 0.21413 0.23050 0.24796 0.24855 0.25174 0.27164 0.27528 0.27848 0.28913 0.29948 0.33915 0.34495 0.34929 0.39318 0.43726 0.44559 0.48185 0.49583 0.51521 0.53150 0.54843 0.55631 0.60023 0.62170 0.63201 0.64185 0.64602 0.67138 0.90674 0.95567 0.96493 0.97582 0.99029 1.00269 1.00818 1.01797 1.02315 1.03824 1.05030 1.05610 1.08184 1.10269 1.12067 1.12860 1.15158 1.17372 1.24149 1.24960 1.26563 1.30326 1.31208 1.32431 1.34269 1.35137 1.35842 1.39876 1.40394 1.41070 1.43820 1.47178 1.49892 1.53741 1.55694 1.56195 1.60151 1.63595 1.64742 1.65867 1.68583 1.69824 1.73895 1.75624 1.79749 1.83605 1.92067 2.04498 2.05637 2.05700 2.06448 2.24219 2.25734 2.33499 2.35062 2.44604 2.47299 2.56130 2.56752 2.59617 2.61775 2.65238 2.74609 2.75145 2.76608 2.77579 2.77697 2.88012 3.07931 3.09925 3.11179 3.11617 3.13318 3.13640 3.15293 3.15853 3.16061 3.17156 3.17253 3.17554 3.25536 3.31403 3.33498 3.34002 3.35621 3.37860 3.39408 3.66949 3.68192 3.75335 3.76918 3.79177 3.86192 3.92438 3.94402 3.94885 3.96540 4.00306 4.95278 4.95495 5.03284 5.04311 5.11944 5.13422 5.17694 5.33511 5.35213 5.40201 5.43542 5.44770 5.57662 5.70776 5.73939 5.74812 5.77547 5.77931 49.89493 49.90681 49.91592 49.93219 49.94536 50.01324 1-A. 1.4973 -1.8680 4.4734 5.0737 -86.3812 -60.1349 -36.3100 -2.2117 11.1728 3.6931 -25.4392 0.8071 24.6320 -2.2117 11.1728 3.6931 34.8730 7.4399 9.9369 3.3510 -39.8037 23.3824 -6.0710 -8.0168 15.4081 -9.5087 -1548.1902 -567.4367 -74.4276 -30.4416 86.8576 -16.8937 15.6079 22.8539 12.5307 -421.8551 -207.4815 -83.4537 6.0057 30.1014 3.9103 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:.0901,1.0034,-.8934;1.268,1.4655,.081;.2625,1.2955,-1.7956;-1.4606,1.1526,-.5498;.2289,-.5508,-.7862;1.6438,-1.3665,.671;-2.4313,-1.6084,.1295;-1.4929,-1.732,-.1181;1.9837,1.6837,.7662;2.7318,2.0178,.2577;-2.5564,-.6429,.0205;2.2875,-.0873,1.208;.2925,-1.5532,-.587;.5494,-1.9752,-1.4154;-2.4496,1.1693,-.3231;-2.516,1.6749,.4953;2.3062,-1.06,1.3224; 0.000000 1.596968 0.000000 0.963821 2.135754 0.000000 1.595246 2.817922 2.131012 0.000000 1.564135 2.428405 2.104443 2.410837 0.000000 3.236950 2.917095 3.883040 4.180108 2.188736 0.000000 3.771607 4.809901 4.403909 3.004473 3.005607 4.117950 0.000000 3.254130 4.229144 3.880799 2.916922 2.192303 3.254962 0.978344 0.000000 2.608185 1.014568 3.110614 3.725140 3.237624 3.070557 5.543883 4.953306 0.000000 3.054942 1.574519 3.291714 4.356204 3.735262 3.578890 6.310540 5.661296 0.964300 0.000000 3.248019 4.367478 3.873192 2.179477 2.901306 4.311412 0.979626 1.528539 5.155727 5.924608 0.000000 3.230240 2.172758 3.877439 4.321540 2.903392 1.529427 5.073831 4.330708 1.850416 2.352057 5.018239 0.000000 2.582864 3.241940 3.094567 3.224286 1.023940 1.855644 2.816945 1.854540 3.894707 4.406376 3.051869 3.057968 0.000000 3.058758 3.820209 3.305213 3.817427 1.589793 2.433321 3.377202 2.431643 4.494905 4.848388 3.671909 3.669806 0.964514 0.000000 2.608145 3.751138 3.088543 1.014766 3.216755 4.916672 2.814329 3.061778 4.593994 5.282402 1.847554 5.134534 3.872993 4.480460 0.000000 3.028335 3.812296 3.621035 1.574462 3.759099 5.156006 3.304689 3.609706 4.507780 5.264296 2.366303 5.165940 4.413549 5.135247 0.964358 0.000000 3.752152 2.999506 4.409852 4.752829 3.003429 0.978312 4.916005 4.118196 2.818021 3.284486 5.051123 0.979558 2.818541 3.379253 5.504044 5.605078 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:.0313,-1.1171,.8165;1.4443,-1.3329,.1044;.0375,-1.4948,1.7032;-1.3731,-1.3869,.1096;-.0126,.4448,.8882;1.5698,1.5729,-.1187;-2.5207,1.3175,-.5196;-1.6838,1.509,-.0503;2.3152,-1.3912,-.4127;2.9702,-1.7028,.2228;-2.5403,.3382,-.5321;2.4763,.4419,-.6068;-.0375,1.4648,.8023;-.026,1.8098,1.703;-2.2773,-1.4806,-.3413;-2.096,-1.8892,-1.1958;2.3932,1.4178,-.6236; 2.0532538 1.1429573 0.8441999 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= 4.49D-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 5.89081525e-01 -7.34935188e-01 1.75997257e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 -0.000475030 0.002835955 -0.000718771 -0.000426458 -0.000970229 -0.000816714 0.000342825 0.001166182 -0.002888055 0.001197766 -0.000286352 -0.000785329 -0.000253649 -0.001451548 0.000569391 -0.004568127 -0.002203856 -0.003147594 -0.004075026 -0.003118904 -0.000453230 0.005445130 -0.001006446 0.000424652 0.001472034 0.000816121 0.004154612 0.002770721 0.001460825 -0.001802905 -0.000775295 0.003878984 0.000047822 0.000016757 0.004165102 -0.000465693 -0.000531168 -0.001894386 0.002266124 0.000890505 -0.001957136 -0.001846647 -0.003314875 -0.000427157 -0.001617103 -0.001574340 0.001374463 0.003603815 0.003858229 -0.002381620 0.003475627 0.005445130 0.002280458 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400880936455 -458.400975071067 -0.000094134612 -458.400975482021 -0.000000410954 -458.400975967871 -0.000000485850 -458.400976075952 -0.000000108081 -458.400976077286 -0.000000001334 -458.400976077985 -0.000000000699 -458.400976077983 0.000000000003 -458.400976078 8 4.568497872047e+02 -1.652192815341e+03 4.585382481461e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8508.300S Tue Jul 18 13:25:50 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 -1.122590 0.462370 0.283914 0.466308 0.494699 0.378408 -0.782877 0.375273 -0.795619 0.296460 0.386997 0.388428 -0.844793 0.303311 -0.800384 0.297778 -0.787683 -1.00000 -19.10827 -19.10415 -19.10387 -19.09899 -19.09871 -19.05731 -1.00208 -0.99390 -0.98959 -0.98103 -0.97932 -0.91147 -0.52042 -0.51534 -0.51201 -0.50682 -0.50224 -0.41704 -0.40145 -0.39622 -0.38642 -0.38256 -0.36349 -0.31146 -0.30826 -0.30750 -0.30347 -0.30203 -0.26785 -0.26639 0.01835 0.05766 0.06308 0.08290 0.09992 0.11112 0.11396 0.12524 0.12668 0.15352 0.15472 0.15959 0.16952 0.17714 0.18459 0.19271 0.19719 0.21631 0.22672 0.23243 0.24272 0.24616 0.25088 0.26754 0.27363 0.27411 0.29137 0.30613 0.31332 0.32803 0.33090 0.36721 0.39551 0.45174 0.48193 0.50473 0.52120 0.52254 0.54652 0.57223 0.58811 0.61708 0.61844 0.62676 0.64449 0.64692 0.92708 0.95402 0.97030 0.97749 0.98409 1.00225 1.00951 1.01174 1.02831 1.04332 1.05423 1.07192 1.08841 1.09300 1.11300 1.13589 1.15220 1.17463 1.23969 1.24869 1.26905 1.28577 1.30286 1.31733 1.33596 1.34979 1.35326 1.37800 1.38677 1.41011 1.43674 1.46603 1.50326 1.51813 1.53887 1.56770 1.59753 1.61085 1.62136 1.64743 1.66326 1.69119 1.73350 1.75636 1.79659 1.82847 1.97116 2.03866 2.04775 2.06010 2.06551 2.21313 2.26015 2.31732 2.32427 2.41887 2.44944 2.55365 2.56214 2.57963 2.59882 2.62013 2.71500 2.74942 2.75611 2.76377 2.76719 2.85354 3.03374 3.07529 3.09091 3.09949 3.12009 3.12987 3.13768 3.14377 3.14732 3.16172 3.16705 3.17151 3.24865 3.25730 3.32013 3.32567 3.33167 3.36494 3.38587 3.68602 3.69234 3.72773 3.74377 3.74497 3.87819 3.91432 3.92022 3.93372 3.94795 3.97198 4.94795 4.96154 5.01500 5.02194 5.09677 5.11651 5.15195 5.34035 5.34337 5.38856 5.41290 5.43112 5.57959 5.66974 5.69298 5.72394 5.72996 5.73790 49.89167 49.89289 49.90555 49.92057 49.93398 50.00041 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 -1.132001 0.445298 0.286484 0.442916 0.464833 0.379627 -0.791430 0.380322 -0.793895 0.305868 0.389021 0.392344 -0.807663 0.313600 -0.786012 0.303010 -0.792320 -1.00000 8.10707801e-01 -1.39377694e+00 2.08954380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0606 -3.5426 5.3111 6.7085 -76.9244 -55.3604 -38.7311 -3.1254 8.1967 6.7299 -19.9191 1.6449 18.2742 -3.1254 8.1967 6.7299 45.1084 -10.9770 18.6001 3.9348 -45.0346 26.1795 -7.8558 -6.3759 17.9192 -13.9453 -1234.9505 -550.7937 -123.5330 -61.7841 49.2890 -13.5681 29.1794 14.8998 21.9034 -352.9377 -206.1665 -93.7596 25.5351 32.0230 12.1864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4009761 4.61E-9 9.159E-6 -10.5848097,2.4171409,8.1676688,-1.646022,-12.27794,4.9518142 C01 [X(H11O6)] 1.1227176 1.2888493 -2.0110761 0.000010727 0.000025074 0.000025098 0.000015554 0.000005532 0.000001314 0.000007735 -0.000016180 -0.000005244 -0.000001783 -0.000005138 -0.000008541 -0.000018962 -0.000008373 -0.000014157 0.000002001 0.000003529 0.000012474 -0.000003443 0.000000302 -0.000000689 -0.000007617 0.000008221 0.000000335 -0.000001712 -0.000011604 -0.000003503 0.000001141 0.000001404 -0.000001632 -0.000000739 -0.000001917 -0.000001496 0.000000767 -0.000002495 0.000006577 0.000013421 -0.000013104 0.000007573 -0.000012329 0.000006799 -0.000007232 0.000003077 0.000009643 -0.000009350 0.000002038 0.000004006 -0.000004274 -0.000009876 -0.000005698 0.000002746 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:.0901,1.0034,-.8934;1.268,1.4655,.081;.2625,1.2955,-1.7956;-1.4606,1.1526,-.5498;.2289,-.5508,-.7862;1.6438,-1.3665,.671;-2.4313,-1.6084,.1295;-1.4929,-1.732,-.1181;1.9837,1.6837,.7662;2.7318,2.0178,.2577;-2.5564,-.6429,.0205;2.2875,-.0873,1.208;.2925,-1.5532,-.587;.5494,-1.9752,-1.4154;-2.4496,1.1693,-.3231;-2.516,1.6749,.4953;2.3062,-1.06,1.3224; Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization acidity/ CONF38 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:.0901,1.0034,-.8934;1.268,1.4655,.081;.2625,1.2955,-1.7956;-1.4606,1.1526,-.5498;.2289,-.5508,-.7862;1.6438,-1.3665,.671;-2.4313,-1.6084,.1295;-1.4929,-1.732,-.1181;1.9837,1.6837,.7662;2.7318,2.0178,.2577;-2.5564,-.6429,.0205;2.2875,-.0873,1.208;.2925,-1.5532,-.587;.5494,-1.9752,-1.4154;-2.4496,1.1693,-.3231;-2.516,1.6749,.4953;2.3062,-1.06,1.3224; Optimization acidity/ CONF38 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/CONF38/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.597 0.9638 1.5952 1.5641 1.0146 1.0148 1.0239 1.8556 0.9783 0.9783 0.9796 1.8545 0.9643 1.8504 1.8476 0.9796 0.9645 0.9644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 4 8 2 2 10 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 7 9 9 9 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 10 12 12 6 8 14 8 14 14 11 16 16 12 110.5818 123.9513 100.3825 110.312 110.4454 99.4669 102.6449 105.4082 94.0852 109.2786 94.5082 94.8094 106.1286 122.6378 115.6118 115.5559 94.695 105.3832 110.6377 102.7354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 1 13 7 7 9 1 1 1 13 7 7 9 2 4 5 6 8 11 12 2 4 5 6 8 11 12 9 15 13 17 13 15 17 9 15 13 17 13 15 17 6 7 7 2 4 5 5 6 7 7 2 4 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.3498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5623 176.5592 167.6236 167.3452 168.5808 168.9507 183.7242 180.3031 186.9624 177.7529 178.1302 178.7552 180.7503 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 11 11 11 8 8 2 10 5 8 14 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 7 9 9 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 15 15 17 17 17 17 17 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 5 6 14 4 16 6 6 12 12 12 -10.24 -121.0677 -146.3598 102.8125 106.3306 -4.4971 2.876 125.7155 -115.5781 120.0157 -117.1448 1.5616 -123.5797 -0.7402 117.9662 -103.5761 8.657 120.2063 -127.5606 4.7291 116.9623 -3.6907 91.9574 -112.2832 -2.8456 -109.8556 1.1023 -105.4975 1.531 -94.3334 110.008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00031 0.00144 0.00169 0.00197 0.00229 0.00348 0.00465 0.00554 0.00689 0.00737 0.00758 0.00778 0.00788 0.00851 0.01031 0.01297 0.01344 0.01400 0.01656 0.01715 0.01752 0.01930 0.02259 0.02338 0.02494 0.02620 0.02932 0.03032 0.05320 0.07315 0.07448 0.08832 0.09028 0.30160 0.36017 0.36413 0.45284 0.45348 0.46477 0.46522 0.52614 0.52778 0.52819 0.52836 Angle between quadratic step and forces= 56.70 degrees. 1 2 3 0.00212355 0.00000290 0.00000000 0.00000199 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3.01783 1.82136 3.01458 2.95579 1.91726 1.91763 1.93497 3.50666 1.84874 1.84880 1.85122 3.50457 1.82226 3.49678 3.49137 1.85110 1.82267 1.82237 1.93002 2.16336 1.75201 1.92531 1.92764 1.73603 1.79149 1.83972 1.64210 1.90727 1.64948 1.65474 1.85229 2.14043 2.01781 2.01683 1.65274 1.83928 1.93099 1.79307 3.06043 3.06414 3.08154 2.92558 2.92073 2.94229 2.94875 3.20659 3.14688 3.26311 3.10237 3.10896 3.11987 3.15469 -0.17872 -2.11303 -2.55446 1.79442 1.85582 -0.07849 0.05020 2.19415 -2.01722 2.09467 -2.04456 0.02725 -2.15687 -0.01292 2.05890 -1.80774 0.15109 2.09800 -2.22635 0.08254 2.04138 -0.06441 1.60496 -1.95971 -0.04967 -1.91734 0.01924 -1.84128 0.02672 -1.64643 1.92000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00002 0.00059 0.00032 -0.00006 -0.00009 0.00001 0.00071 -0.00006 0.00002 -0.00003 -0.00007 0.00000 0.00005 0.00051 -0.00001 0.00001 0.00000 -0.00056 0.00355 0.00043 -0.00073 -0.00202 -0.00140 -0.00014 -0.00001 -0.00006 0.00175 -0.00037 0.00002 -0.00020 0.00080 0.00149 -0.00198 0.00050 -0.00006 -0.00000 0.00009 -0.00016 0.00037 0.00102 0.00026 0.00007 -0.00062 -0.00004 -0.00010 0.00015 -0.00030 -0.00021 0.00050 0.00005 0.00042 0.00452 0.00271 0.00199 0.00018 0.00217 0.00036 0.00006 0.00088 -0.00120 -0.00131 -0.00050 -0.00258 -0.00352 -0.00271 -0.00479 0.00151 0.00174 -0.00078 -0.00056 0.00239 0.00262 0.00256 0.00219 0.00321 -0.00206 -0.00215 0.00038 0.00020 -0.00105 -0.00095 -0.00117 0.00022 0.00002 0.00059 0.00032 -0.00006 -0.00009 0.00001 0.00071 -0.00006 0.00002 -0.00003 -0.00007 0.00000 0.00005 0.00051 -0.00001 0.00001 0.00000 -0.00056 0.00355 0.00043 -0.00073 -0.00202 -0.00140 -0.00014 -0.00001 -0.00006 0.00175 -0.00037 0.00002 -0.00020 0.00080 0.00149 -0.00198 0.00050 -0.00006 -0.00000 0.00009 -0.00016 0.00037 0.00102 0.00026 0.00007 -0.00062 -0.00004 -0.00010 0.00015 -0.00030 -0.00021 0.00050 0.00005 0.00042 0.00452 0.00271 0.00199 0.00018 0.00217 0.00036 0.00006 0.00087 -0.00120 -0.00131 -0.00050 -0.00258 -0.00352 -0.00271 -0.00478 0.00151 0.00174 -0.00078 -0.00056 0.00239 0.00262 0.00256 0.00220 0.00321 -0.00206 -0.00215 0.00038 0.00020 -0.00105 -0.00095 -0.00117 3.01805 1.82138 3.01517 2.95610 1.91720 1.91754 1.93497 3.50737 1.84869 1.84882 1.85119 3.50450 1.82227 3.49683 3.49189 1.85108 1.82268 1.82238 1.92945 2.16691 1.75243 1.92458 1.92562 1.73462 1.79135 1.83971 1.64204 1.90902 1.64911 1.65476 1.85209 2.14123 2.01930 2.01485 1.65324 1.83923 1.93099 1.79316 3.06027 3.06451 3.08256 2.92584 2.92080 2.94167 2.94871 3.20650 3.14703 3.26281 3.10216 3.10946 3.11991 3.15510 -0.17420 -2.11032 -2.55247 1.79460 1.85799 -0.07813 0.05026 2.19502 -2.01842 2.09336 -2.04506 0.02468 -2.16039 -0.01563 2.05411 -1.80624 0.15283 2.09721 -2.22691 0.08493 2.04399 -0.06186 1.60715 -1.95650 -0.05173 -1.91949 0.01962 -1.84108 0.02567 -1.64738 1.91883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000005 0.007020 0.002123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.508586e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 278.4104423184 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) -0.0133874981 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.596968 0.000000 0.963821 2.135754 0.000000 1.595246 2.817922 2.131012 0.000000 1.564135 2.428405 2.104443 2.410837 0.000000 3.236950 2.917095 3.883040 4.180108 2.188736 0.000000 3.771607 4.809901 4.403909 3.004473 3.005607 4.117950 0.000000 3.254130 4.229144 3.880799 2.916922 2.192303 3.254962 0.978344 0.000000 2.608185 1.014568 3.110614 3.725140 3.237624 3.070557 5.543883 4.953306 0.000000 3.054942 1.574519 3.291714 4.356204 3.735262 3.578890 6.310540 5.661296 0.964300 0.000000 3.248019 4.367478 3.873192 2.179477 2.901306 4.311412 0.979626 1.528539 5.155727 5.924608 0.000000 3.230240 2.172758 3.877439 4.321540 2.903392 1.529427 5.073831 4.330708 1.850416 2.352057 5.018239 0.000000 2.582864 3.241940 3.094567 3.224286 1.023940 1.855644 2.816945 1.854540 3.894707 4.406376 3.051869 3.057968 0.000000 3.058758 3.820209 3.305213 3.817427 1.589793 2.433321 3.377202 2.431643 4.494905 4.848388 3.671909 3.669806 0.964514 0.000000 2.608145 3.751138 3.088543 1.014766 3.216755 4.916672 2.814329 3.061778 4.593994 5.282402 1.847554 5.134534 3.872993 4.480460 0.000000 3.028335 3.812296 3.621035 1.574462 3.759099 5.156006 3.304689 3.609706 4.507780 5.264296 2.366303 5.165940 4.413549 5.135247 0.964358 0.000000 3.752152 2.999506 4.409852 4.752829 3.003429 0.978312 4.916005 4.118196 2.818021 3.284486 5.051123 0.979558 2.818541 3.379253 5.504044 5.605078 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:.0313,-1.1171,.8165;1.4443,-1.3329,.1044;.0375,-1.4948,1.7032;-1.3731,-1.3869,.1096;-.0126,.4448,.8882;1.5698,1.5729,-.1187;-2.5207,1.3175,-.5196;-1.6838,1.509,-.0503;2.3152,-1.3912,-.4127;2.9702,-1.7028,.2228;-2.5403,.3382,-.5321;2.4763,.4419,-.6068;-.0375,1.4648,.8023;-.026,1.8098,1.703;-2.2773,-1.4806,-.3413;-2.096,-1.8892,-1.1958;2.3932,1.4178,-.6236; 2.0532538 1.1429573 0.8441999 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= 4.49D-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 -458.400976077981 -458.400976078 1 4.568497875333e+02 -1.652192803832e+03 4.585382363088e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5179 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343750. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.03D+01 1.74D+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= 9.06D-01 1.55D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.49D-02 1.75D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.22D-05 1.10D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.44D-07 4.81D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.67D-10 1.32D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.30D-13 4.70D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 294 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.910 -0.364 72.732 0.659 1.615 66.285 66.615 -0.610 65.881 0.745 1.574 61.767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1171.900S Tue Jul 18 13:28:18 2023 -19.10827 -19.10415 -19.10387 -19.09899 -19.09871 -19.05731 -1.00208 -0.99390 -0.98959 -0.98103 -0.97932 -0.91147 -0.52042 -0.51534 -0.51201 -0.50682 -0.50224 -0.41704 -0.40145 -0.39622 -0.38642 -0.38256 -0.36349 -0.31146 -0.30826 -0.30750 -0.30347 -0.30203 -0.26785 -0.26639 0.01835 0.05766 0.06308 0.08290 0.09992 0.11112 0.11396 0.12524 0.12668 0.15352 0.15472 0.15959 0.16952 0.17714 0.18459 0.19271 0.19719 0.21631 0.22672 0.23243 0.24272 0.24616 0.25088 0.26754 0.27363 0.27411 0.29137 0.30613 0.31332 0.32803 0.33090 0.36721 0.39551 0.45174 0.48193 0.50473 0.52120 0.52254 0.54652 0.57223 0.58811 0.61708 0.61844 0.62676 0.64449 0.64692 0.92708 0.95402 0.97030 0.97749 0.98409 1.00225 1.00951 1.01174 1.02831 1.04332 1.05423 1.07192 1.08841 1.09300 1.11300 1.13589 1.15220 1.17463 1.23969 1.24869 1.26905 1.28577 1.30286 1.31733 1.33596 1.34979 1.35326 1.37800 1.38677 1.41011 1.43674 1.46603 1.50326 1.51813 1.53887 1.56770 1.59753 1.61085 1.62136 1.64743 1.66326 1.69119 1.73350 1.75636 1.79659 1.82847 1.97116 2.03866 2.04775 2.06010 2.06551 2.21313 2.26015 2.31732 2.32427 2.41887 2.44944 2.55365 2.56214 2.57963 2.59882 2.62013 2.71500 2.74942 2.75611 2.76377 2.76719 2.85354 3.03374 3.07529 3.09091 3.09949 3.12009 3.12987 3.13768 3.14377 3.14732 3.16172 3.16705 3.17151 3.24865 3.25730 3.32013 3.32567 3.33167 3.36494 3.38587 3.68602 3.69234 3.72773 3.74377 3.74497 3.87819 3.91432 3.92022 3.93372 3.94795 3.97198 4.94795 4.96154 5.01500 5.02194 5.09677 5.11651 5.15195 5.34035 5.34337 5.38856 5.41290 5.43112 5.57959 5.66974 5.69298 5.72394 5.72996 5.73790 49.89167 49.89289 49.90555 49.92057 49.93398 50.00041 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 -1.132001 0.445298 0.286484 0.442916 0.464833 0.379627 -0.791431 0.380322 -0.793895 0.305868 0.389021 0.392344 -0.807663 0.313600 -0.786012 0.303009 -0.792320 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.845517 -0.022088 -0.042729 -0.029229 -0.040087 -0.020349 -1.00000 8.10707848e-01 -1.39377703e+00 2.08954386e+00 7.39099726e+01 -3.63605071e-01 7.27315642e+01 6.59179767e-01 1.61534181e+00 6.62850603e+01 -10.7543 -4.0174 -0.0005 0.0007 0.0007 10.3845 22.7480 28.1458 48.5096 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 22.5974 24.6853 48.0080 72.2903 95.7284 163.0404 188.6335 207.4459 208.6616 219.5179 224.4798 246.1852 278.5558 292.3005 296.8929 386.2382 417.4394 525.3376 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-0.331552 -0.763427 17 0.421455e+00 -0.375248 -0.864041 18 0.305750e+00 -0.514633 -1.184986 19 0.289920e+00 -0.537721 -1.238149 20 0.268689e+00 -0.570750 -1.314201 21 0.260011e+00 -0.585008 -1.347031 22 0.250473e+00 -0.601239 -1.384403 23 0.241428e+00 -0.617212 -1.421184 0.541568e+06 5.733653 13.202223 1 0.967935e+01 0.985846 2.269995 2 0.890459e+01 0.949614 2.186567 3 0.483575e+01 0.684464 1.576036 4 0.339557e+01 0.530913 1.222473 5 0.270307e+01 0.431858 0.994390 6 0.183590e+01 0.263849 0.607535 7 0.167339e+01 0.223596 0.514850 8 0.158099e+01 0.198930 0.458054 9 0.157564e+01 0.197457 0.454661 10 0.153067e+01 0.184881 0.425704 11 0.151169e+01 0.179462 0.413227 12 0.143849e+01 0.157907 0.363594 13 0.135271e+01 0.131204 0.302109 14 0.132277e+01 0.121484 0.279726 15 0.131348e+01 0.118422 0.272677 16 0.118353e+01 0.073181 0.168504 17 0.115393e+01 0.062180 0.143174 18 0.108607e+01 0.035860 0.082570 19 0.107797e+01 0.032608 0.075083 20 0.106762e+01 0.028417 0.065433 21 0.106357e+01 0.026764 0.061627 22 0.105923e+01 0.024990 0.057541 23 0.105524e+01 0.023350 0.053765 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.616608e+06 5.790009 13.331988 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0606 -3.5426 5.3111 6.7085 -76.9244 -55.3604 -38.7311 -3.1254 8.1967 6.7299 -19.9191 1.6449 18.2742 -3.1254 8.1967 6.7299 45.1084 -10.9770 18.6001 3.9348 -45.0346 26.1795 -7.8558 -6.3759 17.9192 -13.9453 -1234.9505 -550.7937 -123.5330 -61.7842 49.2890 -13.5681 29.1794 14.8998 21.9034 -352.9377 -206.1665 -93.7596 25.5351 32.0230 12.1864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4009761 8.936E-10 9.158E-6 0.1310943 0.1454174 -458.2555587 -458.2546145 -458.3115424 -10.5848105,2.4171411,8.1676693,-1.6460218,-12.2779395,4.9518145 C01[X(H11O6)] 1.1227176 1.2888494 -2.0110762 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-0.0225417 0.4278603 0.3982105 0.022625 -0.0360426 -0.0427959 0.8821734 -0.0962273 -0.0271916 -0.0570168 0.4110839 -1.1976997 0.0124001 -0.1200611 0.0225255 -1.552257 0.0279477 -0.1260087 0.0961677 -0.7590952 0.393623 0.0132226 0.0331034 -0.0049224 0.3811189 0.0287568 0.041606 -0.0419633 0.2583561 -1.4354282 0.1039346 0.2405295 0.094506 -1.0754613 0.1538612 0.2211356 0.1367219 -0.7796016 0.3560888 -0.0559142 -0.0611414 -0.0112305 0.3668209 -0.0874148 0.0058266 -0.0750719 0.30793 -0.9901111 -0.0782236 -0.0242982 -0.0753513 -1.1059315 -0.0544889 -0.0380764 -0.0442902 -0.9686904 73.7861274|0.2027331|73.0678634|0.9477933|0.9623989|66.0726063 0.000010729 0.000025071 0.000025094 0.000015557 0.000005534 0.000001314 0.000007734 -0.000016180 -0.000005244 -0.000001802 -0.000005138 -0.000008539 -0.000018963 -0.000008367 -0.000014158 0.000002000 0.000003527 0.000012473 -0.000003451 0.000000295 -0.000000683 -0.000007603 0.000008218 0.000000330 -0.000001703 -0.000011603 -0.000003507 0.000001133 0.000001401 -0.000001626 -0.000000742 -0.000001906 -0.000001499 0.000000767 -0.000002481 0.000006575 0.000013419 -0.000013109 0.000007578 -0.000012329 0.000006798 -0.000007233 0.000003091 0.000009632 -0.000009361 0.000002039 0.000004015 -0.000004263 -0.000009875 -0.000005709 0.000002749 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:.0901,1.0034,-.8934;1.268,1.4655,.081;.2625,1.2955,-1.7956;-1.4606,1.1526,-.5498;.2289,-.5508,-.7862;1.6438,-1.3665,.671;-2.4313,-1.6084,.1295;-1.4929,-1.732,-.1181;1.9837,1.6837,.7662;2.7318,2.0178,.2577;-2.5564,-.6429,.0205;2.2875,-.0873,1.208;.2925,-1.5532,-.587;.5494,-1.9752,-1.4154;-2.4496,1.1693,-.3231;-2.516,1.6749,.4953;2.3062,-1.06,1.3224; 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:.0901,1.0034,-.8934;1.268,1.4655,.081;.2625,1.2955,-1.7956;-1.4606,1.1526,-.5498;.2289,-.5508,-.7862;1.6438,-1.3665,.671;-2.4313,-1.6084,.1295;-1.4929,-1.732,-.1181;1.9837,1.6837,.7662;2.7318,2.0178,.2577;-2.5564,-.6429,.0205;2.2875,-.0873,1.208;.2925,-1.5532,-.587;.5494,-1.9752,-1.4154;-2.4496,1.1693,-.3231;-2.516,1.6749,.4953;2.3062,-1.06,1.3224; 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/ CONF38 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 30 278.4104423184 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) -0.0133874981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.596968 0.000000 0.963821 2.135754 0.000000 1.595246 2.817922 2.131012 0.000000 1.564135 2.428405 2.104443 2.410837 0.000000 3.236950 2.917095 3.883040 4.180108 2.188736 0.000000 3.771607 4.809901 4.403909 3.004473 3.005607 4.117950 0.000000 3.254130 4.229144 3.880799 2.916922 2.192303 3.254962 0.978344 0.000000 2.608185 1.014568 3.110614 3.725140 3.237624 3.070557 5.543883 4.953306 0.000000 3.054942 1.574519 3.291714 4.356204 3.735262 3.578890 6.310540 5.661296 0.964300 0.000000 3.248019 4.367478 3.873192 2.179477 2.901306 4.311412 0.979626 1.528539 5.155727 5.924608 0.000000 3.230240 2.172758 3.877439 4.321540 2.903392 1.529427 5.073831 4.330708 1.850416 2.352057 5.018239 0.000000 2.582864 3.241940 3.094567 3.224286 1.023940 1.855644 2.816945 1.854540 3.894707 4.406376 3.051869 3.057968 0.000000 3.058758 3.820209 3.305213 3.817427 1.589793 2.433321 3.377202 2.431643 4.494905 4.848388 3.671909 3.669806 0.964514 0.000000 2.608145 3.751138 3.088543 1.014766 3.216755 4.916672 2.814329 3.061778 4.593994 5.282402 1.847554 5.134534 3.872993 4.480460 0.000000 3.028335 3.812296 3.621035 1.574462 3.759099 5.156006 3.304689 3.609706 4.507780 5.264296 2.366303 5.165940 4.413549 5.135247 0.964358 0.000000 3.752152 2.999506 4.409852 4.752829 3.003429 0.978312 4.916005 4.118196 2.818021 3.284486 5.051123 0.979558 2.818541 3.379253 5.504044 5.605078 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:.0313,-1.1171,.8165;1.4443,-1.3329,.1044;.0375,-1.4948,1.7032;-1.3731,-1.3869,.1096;-.0126,.4448,.8882;1.5698,1.5729,-.1187;-2.5207,1.3175,-.5196;-1.6838,1.509,-.0503;2.3152,-1.3912,-.4127;2.9702,-1.7028,.2228;-2.5403,.3382,-.5321;2.4763,.4419,-.6068;-.0375,1.4648,.8023;-.026,1.8098,1.703;-2.2773,-1.4806,-.3413;-2.096,-1.8892,-1.1958;2.3932,1.4178,-.6236; 2.0532538 1.1429573 0.8441999 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= 4.49D-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 -458.400976077985 -458.400976078 1 4.568497870845e+02 -1.652192803499e+03 4.585382364250e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT41.600S Tue Jul 18 13:28:24 2023 -19.10827 -19.10415 -19.10387 -19.09899 -19.09871 -19.05731 -1.00208 -0.99390 -0.98959 -0.98103 -0.97932 -0.91147 -0.52042 -0.51534 -0.51201 -0.50682 -0.50224 -0.41704 -0.40145 -0.39622 -0.38642 -0.38256 -0.36349 -0.31146 -0.30826 -0.30750 -0.30347 -0.30203 -0.26785 -0.26639 0.01835 0.05766 0.06308 0.08290 0.09992 0.11112 0.11396 0.12524 0.12668 0.15352 0.15472 0.15959 0.16952 0.17714 0.18459 0.19271 0.19719 0.21631 0.22672 0.23243 0.24272 0.24616 0.25088 0.26754 0.27363 0.27411 0.29137 0.30613 0.31332 0.32803 0.33090 0.36721 0.39551 0.45174 0.48193 0.50473 0.52120 0.52254 0.54652 0.57223 0.58811 0.61708 0.61844 0.62676 0.64449 0.64692 0.92708 0.95402 0.97030 0.97749 0.98409 1.00225 1.00951 1.01174 1.02831 1.04332 1.05423 1.07192 1.08841 1.09300 1.11300 1.13589 1.15220 1.17463 1.23969 1.24869 1.26905 1.28577 1.30286 1.31733 1.33596 1.34979 1.35326 1.37800 1.38677 1.41011 1.43674 1.46603 1.50326 1.51813 1.53887 1.56770 1.59753 1.61085 1.62136 1.64743 1.66326 1.69119 1.73350 1.75636 1.79659 1.82847 1.97116 2.03866 2.04775 2.06010 2.06551 2.21313 2.26015 2.31732 2.32427 2.41887 2.44944 2.55365 2.56214 2.57963 2.59882 2.62013 2.71500 2.74942 2.75611 2.76377 2.76719 2.85354 3.03374 3.07529 3.09091 3.09949 3.12009 3.12987 3.13768 3.14377 3.14732 3.16172 3.16705 3.17151 3.24865 3.25730 3.32013 3.32567 3.33167 3.36494 3.38587 3.68602 3.69234 3.72773 3.74377 3.74497 3.87819 3.91432 3.92022 3.93372 3.94795 3.97198 4.94795 4.96154 5.01500 5.02194 5.09677 5.11651 5.15195 5.34035 5.34337 5.38856 5.41290 5.43112 5.57959 5.66974 5.69298 5.72394 5.72996 5.73790 49.89167 49.89289 49.90555 49.92057 49.93398 50.00041 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 -1.132001 0.445298 0.286484 0.442916 0.464833 0.379627 -0.791430 0.380322 -0.793895 0.305868 0.389021 0.392344 -0.807663 0.313600 -0.786012 0.303010 -0.792320 -1.00000 2.0606 -3.5426 5.3111 6.7085 -76.9244 -55.3604 -38.7311 -3.1254 8.1967 6.7299 -19.9191 1.6449 18.2742 -3.1254 8.1967 6.7299 45.1084 -10.9770 18.6001 3.9348 -45.0346 26.1795 -7.8558 -6.3759 17.9192 -13.9453 -1234.9505 -550.7937 -123.5330 -61.7842 49.2890 -13.5681 29.1794 14.8998 21.9034 -352.9377 -206.1665 -93.7596 25.5351 32.0230 12.1864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF38 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4009761 RMSD=8.448e-10 Dipole=1.1227176,1.2888493,-2.0110761 Quadrupole=-10.5848099,2.4171411,8.1676688,-1.6460214,-12.2779398,4.951814 PG=C01 [X(H11O6)] 0 0.0900774629 1.0034432837 -0.8933770606 0 1.2679645746 1.4654744085 0.0810031155 0 0.2624731608 1.2954651957 -1.7955707798 0 -1.4605702681 1.1526419756 -0.5498036742 0 0.2289349331 -0.5508269252 -0.78623317 0 1.6437526527 -1.3665103343 0.6709955706 0 -2.4312720601 -1.6083579774 0.1295164865 0 -1.4928904768 -1.7319769816 -0.1181042708 0 1.9836685942 1.6836889399 0.766203185 0 2.7317823783 2.0178443871 0.2577336075 0 -2.5564293268 -0.6428938421 0.0205164885 0 2.2875257994 -0.0873290022 1.2080235286 0 0.2924612561 -1.5531882261 -0.5870099426 0 0.5493781577 -1.9752459837 -1.4153501951 0 -2.4495571465 1.169269948 -0.3231355912 0 -2.5159568765 1.6749298072 0.4953297597 0 2.3061753158 -1.060006248 1.322413923 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:.0901,1.0034,-.8934;1.268,1.4655,.081;.2625,1.2955,-1.7956;-1.4606,1.1526,-.5498;.2289,-.5508,-.7862;1.6438,-1.3665,.671;-2.4313,-1.6084,.1295;-1.4929,-1.732,-.1181;1.9837,1.6837,.7662;2.7318,2.0178,.2577;-2.5564,-.6429,.0205;2.2875,-.0873,1.208;.2925,-1.5532,-.587;.5494,-1.9752,-1.4154;-2.4496,1.1693,-.3231;-2.516,1.6749,.4953;2.3062,-1.06,1.3224; 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/ CONF38 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 30 278.4104423184 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) -0.0133874981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.596968 0.000000 0.963821 2.135754 0.000000 1.595246 2.817922 2.131012 0.000000 1.564135 2.428405 2.104443 2.410837 0.000000 3.236950 2.917095 3.883040 4.180108 2.188736 0.000000 3.771607 4.809901 4.403909 3.004473 3.005607 4.117950 0.000000 3.254130 4.229144 3.880799 2.916922 2.192303 3.254962 0.978344 0.000000 2.608185 1.014568 3.110614 3.725140 3.237624 3.070557 5.543883 4.953306 0.000000 3.054942 1.574519 3.291714 4.356204 3.735262 3.578890 6.310540 5.661296 0.964300 0.000000 3.248019 4.367478 3.873192 2.179477 2.901306 4.311412 0.979626 1.528539 5.155727 5.924608 0.000000 3.230240 2.172758 3.877439 4.321540 2.903392 1.529427 5.073831 4.330708 1.850416 2.352057 5.018239 0.000000 2.582864 3.241940 3.094567 3.224286 1.023940 1.855644 2.816945 1.854540 3.894707 4.406376 3.051869 3.057968 0.000000 3.058758 3.820209 3.305213 3.817427 1.589793 2.433321 3.377202 2.431643 4.494905 4.848388 3.671909 3.669806 0.964514 0.000000 2.608145 3.751138 3.088543 1.014766 3.216755 4.916672 2.814329 3.061778 4.593994 5.282402 1.847554 5.134534 3.872993 4.480460 0.000000 3.028335 3.812296 3.621035 1.574462 3.759099 5.156006 3.304689 3.609706 4.507780 5.264296 2.366303 5.165940 4.413549 5.135247 0.964358 0.000000 3.752152 2.999506 4.409852 4.752829 3.003429 0.978312 4.916005 4.118196 2.818021 3.284486 5.051123 0.979558 2.818541 3.379253 5.504044 5.605078 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:.0313,-1.1171,.8165;1.4443,-1.3329,.1044;.0375,-1.4948,1.7032;-1.3731,-1.3869,.1096;-.0126,.4448,.8882;1.5698,1.5729,-.1187;-2.5207,1.3175,-.5196;-1.6838,1.509,-.0503;2.3152,-1.3912,-.4127;2.9702,-1.7028,.2228;-2.5403,.3382,-.5321;2.4763,.4419,-.6068;-.0375,1.4648,.8023;-.026,1.8098,1.703;-2.2773,-1.4806,-.3413;-2.096,-1.8892,-1.1958;2.3932,1.4178,-.6236; 2.0532538 1.1429573 0.8441999 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= 4.49D-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 -458.400976077985 -458.400976078 1 4.568497870845e+02 -1.652192803499e+03 4.585382364250e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT262.100S Tue Jul 18 13:29:01 2023 -19.10827 -19.10415 -19.10387 -19.09899 -19.09871 -19.05731 -1.00208 -0.99390 -0.98959 -0.98103 -0.97932 -0.91147 -0.52042 -0.51534 -0.51201 -0.50682 -0.50224 -0.41704 -0.40145 -0.39622 -0.38642 -0.38256 -0.36349 -0.31146 -0.30826 -0.30750 -0.30347 -0.30203 -0.26785 -0.26639 0.01835 0.05766 0.06308 0.08290 0.09992 0.11112 0.11396 0.12524 0.12668 0.15352 0.15472 0.15959 0.16952 0.17714 0.18459 0.19271 0.19719 0.21631 0.22672 0.23243 0.24272 0.24616 0.25088 0.26754 0.27363 0.27411 0.29137 0.30613 0.31332 0.32803 0.33090 0.36721 0.39551 0.45174 0.48193 0.50473 0.52120 0.52254 0.54652 0.57223 0.58811 0.61708 0.61844 0.62676 0.64449 0.64692 0.92708 0.95402 0.97030 0.97749 0.98409 1.00225 1.00951 1.01174 1.02831 1.04332 1.05423 1.07192 1.08841 1.09300 1.11300 1.13589 1.15220 1.17463 1.23969 1.24869 1.26905 1.28577 1.30286 1.31733 1.33596 1.34979 1.35326 1.37800 1.38677 1.41011 1.43674 1.46603 1.50326 1.51813 1.53887 1.56770 1.59753 1.61085 1.62136 1.64743 1.66326 1.69119 1.73350 1.75636 1.79659 1.82847 1.97116 2.03866 2.04775 2.06010 2.06551 2.21313 2.26015 2.31732 2.32427 2.41887 2.44944 2.55365 2.56214 2.57963 2.59882 2.62013 2.71500 2.74942 2.75611 2.76377 2.76719 2.85354 3.03374 3.07529 3.09091 3.09949 3.12009 3.12987 3.13768 3.14377 3.14732 3.16172 3.16705 3.17151 3.24865 3.25730 3.32013 3.32567 3.33167 3.36494 3.38587 3.68602 3.69234 3.72773 3.74377 3.74497 3.87819 3.91432 3.92022 3.93372 3.94795 3.97198 4.94795 4.96154 5.01500 5.02194 5.09677 5.11651 5.15195 5.34035 5.34337 5.38856 5.41290 5.43112 5.57959 5.66974 5.69298 5.72394 5.72996 5.73790 49.89167 49.89289 49.90555 49.92057 49.93398 50.00041 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 -1.132001 0.445298 0.286484 0.442916 0.464833 0.379627 -0.791430 0.380322 -0.793895 0.305868 0.389021 0.392344 -0.807663 0.313600 -0.786012 0.303010 -0.792320 -1.00000 2.0606 -3.5426 5.3111 6.7085 -76.9244 -55.3604 -38.7311 -3.1254 8.1967 6.7299 -19.9191 1.6449 18.2742 -3.1254 8.1967 6.7299 45.1084 -10.9770 18.6001 3.9348 -45.0346 26.1795 -7.8558 -6.3759 17.9192 -13.9453 -1234.9505 -550.7937 -123.5330 -61.7842 49.2890 -13.5681 29.1794 14.8998 21.9034 -352.9377 -206.1665 -93.7596 25.5351 32.0230 12.1864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF38 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4009761 RMSD=8.448e-10 Dipole=1.1227176,1.2888493,-2.0110761 Quadrupole=-10.5848099,2.4171411,8.1676688,-1.6460214,-12.2779398,4.951814 PG=C01 [X(H11O6)] 0 0.0900774629 1.0034432837 -0.8933770606 0 1.2679645746 1.4654744085 0.0810031155 0 0.2624731608 1.2954651957 -1.7955707798 0 -1.4605702681 1.1526419756 -0.5498036742 0 0.2289349331 -0.5508269252 -0.78623317 0 1.6437526527 -1.3665103343 0.6709955706 0 -2.4312720601 -1.6083579774 0.1295164865 0 -1.4928904768 -1.7319769816 -0.1181042708 0 1.9836685942 1.6836889399 0.766203185 0 2.7317823783 2.0178443871 0.2577336075 0 -2.5564293268 -0.6428938421 0.0205164885 0 2.2875257994 -0.0873290022 1.2080235286 0 0.2924612561 -1.5531882261 -0.5870099426 0 0.5493781577 -1.9752459837 -1.4153501951 0 -2.4495571465 1.169269948 -0.3231355912 0 -2.5159568765 1.6749298072 0.4953297597 0 2.3061753158 -1.060006248 1.322413923 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:.0901,1.0034,-.8934;1.268,1.4655,.081;.2625,1.2955,-1.7956;-1.4606,1.1526,-.5498;.2289,-.5508,-.7862;1.6438,-1.3665,.671;-2.4313,-1.6084,.1295;-1.4929,-1.732,-.1181;1.9837,1.6837,.7662;2.7318,2.0178,.2577;-2.5564,-.6429,.0205;2.2875,-.0873,1.208;.2925,-1.5532,-.587;.5494,-1.9752,-1.4154;-2.4496,1.1693,-.3231;-2.516,1.6749,.4953;2.3062,-1.06,1.3224; 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/ CONF38 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 30 278.4104423184 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) -0.0133874981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.596968 0.000000 0.963821 2.135754 0.000000 1.595246 2.817922 2.131012 0.000000 1.564135 2.428405 2.104443 2.410837 0.000000 3.236950 2.917095 3.883040 4.180108 2.188736 0.000000 3.771607 4.809901 4.403909 3.004473 3.005607 4.117950 0.000000 3.254130 4.229144 3.880799 2.916922 2.192303 3.254962 0.978344 0.000000 2.608185 1.014568 3.110614 3.725140 3.237624 3.070557 5.543883 4.953306 0.000000 3.054942 1.574519 3.291714 4.356204 3.735262 3.578890 6.310540 5.661296 0.964300 0.000000 3.248019 4.367478 3.873192 2.179477 2.901306 4.311412 0.979626 1.528539 5.155727 5.924608 0.000000 3.230240 2.172758 3.877439 4.321540 2.903392 1.529427 5.073831 4.330708 1.850416 2.352057 5.018239 0.000000 2.582864 3.241940 3.094567 3.224286 1.023940 1.855644 2.816945 1.854540 3.894707 4.406376 3.051869 3.057968 0.000000 3.058758 3.820209 3.305213 3.817427 1.589793 2.433321 3.377202 2.431643 4.494905 4.848388 3.671909 3.669806 0.964514 0.000000 2.608145 3.751138 3.088543 1.014766 3.216755 4.916672 2.814329 3.061778 4.593994 5.282402 1.847554 5.134534 3.872993 4.480460 0.000000 3.028335 3.812296 3.621035 1.574462 3.759099 5.156006 3.304689 3.609706 4.507780 5.264296 2.366303 5.165940 4.413549 5.135247 0.964358 0.000000 3.752152 2.999506 4.409852 4.752829 3.003429 0.978312 4.916005 4.118196 2.818021 3.284486 5.051123 0.979558 2.818541 3.379253 5.504044 5.605078 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:.0313,-1.1171,.8165;1.4443,-1.3329,.1044;.0375,-1.4948,1.7032;-1.3731,-1.3869,.1096;-.0126,.4448,.8882;1.5698,1.5729,-.1187;-2.5207,1.3175,-.5196;-1.6838,1.509,-.0503;2.3152,-1.3912,-.4127;2.9702,-1.7028,.2228;-2.5403,.3382,-.5321;2.4763,.4419,-.6068;-.0375,1.4648,.8023;-.026,1.8098,1.703;-2.2773,-1.4806,-.3413;-2.096,-1.8892,-1.1958;2.3932,1.4178,-.6236; 2.0532538 1.1429573 0.8441999 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= 3.15D-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 -458.405082605658 -458.416422105987 -0.011339500329 -458.416478468618 -0.000056362631 -458.416490406211 -0.000011937593 -458.416497222823 -0.000006816611 -458.416497265353 -0.000000042531 -458.416497277063 -0.000000011709 -458.416497277351 -0.000000000289 -458.416497277417 -0.000000000065 -458.416497277 9 4.568030757884e+02 -1.652329515492e+03 4.587061385142e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT398.600S Tue Jul 18 13:29:52 2023 -19.10796 -19.10397 -19.10371 -19.09910 -19.09884 -19.05712 -1.00105 -0.99280 -0.98852 -0.97993 -0.97826 -0.91060 -0.51928 -0.51418 -0.51082 -0.50576 -0.50117 -0.41677 -0.40177 -0.39636 -0.38678 -0.38268 -0.36359 -0.31169 -0.30850 -0.30780 -0.30386 -0.30243 -0.26763 -0.26620 0.01667 0.05598 0.06129 0.08053 0.09744 0.10991 0.11211 0.12434 0.12583 0.15237 0.15355 0.15854 0.16828 0.17590 0.18325 0.19095 0.19565 0.21415 0.22474 0.22960 0.23813 0.24227 0.24928 0.26468 0.27108 0.27126 0.28744 0.30186 0.30800 0.32326 0.32789 0.35185 0.37994 0.42217 0.45779 0.47166 0.49026 0.50251 0.51246 0.52298 0.53493 0.54855 0.55964 0.57081 0.58506 0.59498 0.61492 0.63258 0.66300 0.68149 0.69242 0.71558 0.71989 0.72893 0.75088 0.75784 0.78189 0.78630 0.79970 0.81432 0.82800 0.83535 0.84651 0.86256 0.86828 0.89911 0.91257 0.92208 0.93033 0.93222 0.93931 0.94864 0.96886 0.97585 1.00415 1.01230 1.02358 1.03064 1.03450 1.04037 1.06263 1.06425 1.07090 1.08786 1.09575 1.09958 1.11568 1.11949 1.15333 1.16063 1.17361 1.18269 1.19771 1.24002 1.24923 1.26918 1.28534 1.30954 1.34273 1.35189 1.38057 1.39415 1.40704 1.42694 1.43386 1.45791 1.46715 1.48789 1.52318 1.53461 1.54930 1.55826 1.58227 1.59984 1.60931 1.62452 1.64810 1.68684 1.70224 1.74955 1.75452 1.87564 1.87897 1.90579 1.97629 2.03072 2.14800 2.19160 2.24949 2.28257 2.29316 2.39457 2.41527 2.71986 2.72091 2.73035 2.74312 2.75411 2.76148 2.80173 2.86714 2.86978 2.91242 2.95654 3.07051 3.08198 3.12340 3.16817 3.17748 3.21350 3.21880 3.25821 3.25975 3.28533 3.28786 3.30457 3.31691 3.32684 3.40469 3.41234 3.41921 3.43995 3.44701 3.46177 3.47104 3.48256 3.50417 3.51115 3.53039 3.55824 3.59008 3.64329 3.70235 3.74588 3.81886 3.91197 3.92867 3.97570 4.00048 4.01388 4.02743 4.04320 4.07591 4.09587 4.12094 4.15146 4.15916 4.18098 4.19827 4.21020 4.22652 4.29718 4.34291 4.35078 4.37425 4.41791 4.66473 4.67596 4.67834 4.73650 4.75107 4.81445 4.85983 4.91667 4.93978 4.94567 4.94836 5.01113 5.01144 5.01931 5.02208 5.05310 5.06222 5.10171 5.13667 5.15396 5.20074 5.20384 5.21038 5.24522 5.25610 5.26950 5.29869 5.31019 5.31539 5.32922 5.33884 5.34596 5.37143 5.38530 5.40159 5.40533 5.42522 5.45815 5.46234 5.46644 5.48836 5.53090 5.56645 5.57963 5.58891 5.59912 5.60015 5.60453 5.60882 5.61705 5.65012 5.69122 5.72400 5.72963 5.74775 5.83211 5.90816 5.93060 5.94704 5.97715 6.84467 6.87641 6.88591 6.97822 6.99492 7.01053 7.03739 7.06329 7.07649 7.10554 7.14175 14.33975 14.34673 14.35473 14.35985 14.36794 14.37090 14.38224 14.39759 14.40028 14.41745 14.42250 14.46371 14.47161 14.48017 14.49688 14.50939 14.51203 14.55986 14.56485 14.64227 14.64954 14.67595 14.68131 14.69809 14.94781 15.02447 15.04152 15.04203 15.10109 15.10372 50.02823 50.03213 50.03576 50.04219 50.06512 50.11980 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 -1.223853 0.572570 0.262813 0.573379 0.619569 0.427297 -0.865211 0.427792 -0.873847 0.284504 0.431396 0.432506 -0.893912 0.276573 -0.868405 0.281012 -0.864183 -1.00000 1.9502 -3.2737 5.0022 6.2882 -75.3493 -54.6162 -38.6162 -2.9957 7.7789 6.5427 -19.1554 1.5777 17.5777 -2.9957 7.7789 6.5427 42.9256 -8.8116 17.8369 3.7409 -43.1451 24.2103 -7.4328 -6.1592 16.9491 -13.3967 -1212.2128 -547.1732 -122.9686 -59.6103 47.0512 -12.8339 28.3155 14.1283 21.5388 -344.8569 -203.6822 -92.5806 23.3850 30.7222 11.7858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF38water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4164973 RMSD=5.060e-09 Dipole=1.0636133,1.1899278,-1.8903458 Quadrupole=-10.2094141,2.3310802,7.8783339,-1.5976053,-11.7426903,4.8220967 PG=C01 [X(H11O6)] 0 0.0900774629 1.0034432837 -0.8933770606 0 1.2679645746 1.4654744085 0.0810031155 0 0.2624731608 1.2954651957 -1.7955707798 0 -1.4605702681 1.1526419756 -0.5498036742 0 0.2289349331 -0.5508269252 -0.78623317 0 1.6437526527 -1.3665103343 0.6709955706 0 -2.4312720601 -1.6083579774 0.1295164865 0 -1.4928904768 -1.7319769816 -0.1181042708 0 1.9836685942 1.6836889399 0.766203185 0 2.7317823783 2.0178443871 0.2577336075 0 -2.5564293268 -0.6428938421 0.0205164885 0 2.2875257994 -0.0873290022 1.2080235286 0 0.2924612561 -1.5531882261 -0.5870099426 0 0.5493781577 -1.9752459837 -1.4153501951 0 -2.4495571465 1.169269948 -0.3231355912 0 -2.5159568765 1.6749298072 0.4953297597 0 2.3061753158 -1.060006248 1.322413923