Gaussian 16 GINC-CIBELES2-188 LAMSABHI Optimization acidity/ CONF14 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:.0545,.9213,-.6579;1.3382,1.4711,.0203;.1781,1.0402,-1.6041;-1.4609,1.1764,-.4004;.1626,-.5285,-.4372;1.8084,-1.2846,.7788;-2.628,-1.5615,-.5035;-1.6722,-1.7044,-.3981;2.1965,1.7557,.4799;1.909,2.1317,1.3165;-2.7036,-.5927,-.4486;2.5779,.0071,1.0042;.2109,-1.5477,-.2322;.5482,-1.9474,-1.0397;-2.4569,1.264,-.2358;-2.54,1.2866,.7219;2.6081,-.9441,1.2133; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187284/Gau-26947.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187284/" 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/ CONF14 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 1.5525 0.9616 1.5582 1.4705 1.0144 1.0133 1.0407 1.9088 0.9717 0.9722 0.9733 1.8968 0.9612 1.8649 1.8851 0.9743 0.962 0.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 106.2489 132.3769 102.8766 105.5045 105.0788 102.0127 102.5103 104.5335 92.1431 100.5612 90.4656 91.0125 104.9402 152.6918 102.028 103.9077 91.4415 104.3998 97.1394 102.7448 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 -2 175.5554 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 175.5328 178.68 167.0147 166.7961 168.0168 169.2529 179.6078 179.7895 182.956 181.8452 181.1563 183.2749 181.7737 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 12 146.5227 -112.6759 14.6208 115.4222 -103.83 -3.0285 2.831 155.5298 -99.8508 114.2879 -93.0132 11.6061 -135.7422 16.9566 121.576 -136.0487 -38.9996 91.9937 -170.9572 -17.0164 80.0327 -14.7214 69.7335 -119.2766 15.8615 -88.3641 0.9985 105.5035 -1.3376 -85.8281 103.1114 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 304 204 278.3654291573 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= 3.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00096 0.00210 0.00382 0.00482 0.00536 0.00595 0.00686 0.01097 0.01510 0.01600 0.02010 0.02165 0.02411 0.02665 0.02734 0.03689 0.04169 0.04520 0.04731 0.05061 0.05443 0.06081 0.06571 0.06835 0.07360 0.07863 0.08528 0.09187 0.09543 0.09670 0.10114 0.10425 0.14034 0.35282 0.42998 0.43726 0.49194 0.51096 0.51308 0.52208 0.55084 0.55134 0.55228 0.56363 -1.83569491e-07 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 3.01316 1.82142 3.01185 2.96218 1.91777 1.91803 1.93372 3.50910 1.84867 1.84876 1.85102 3.50820 1.82233 3.49034 3.49146 1.85115 1.82281 1.82229 1.92485 2.17546 1.73890 1.92416 1.93144 1.73898 1.79217 1.83984 1.65159 1.94716 1.65126 1.65171 1.84995 2.17045 2.00729 2.00053 1.65225 1.84018 1.95761 1.79219 3.06441 3.06400 3.07914 2.92375 2.92428 2.94056 2.94162 3.13726 3.14802 3.25763 3.11053 3.11123 3.11921 3.12097 2.20070 -2.10663 -0.18102 1.79483 -2.06145 -0.08560 0.01868 2.19301 -2.03944 2.05200 -2.05685 -0.00612 -2.19863 -0.02430 2.02643 -1.78865 0.19859 2.11236 -2.18359 0.09160 2.07884 -0.05187 1.62068 -1.94008 -0.05866 -1.93091 0.05389 1.92387 0.05587 -1.61682 1.94505 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00001 -0.00018 0.00031 0.00001 0.00004 -0.00005 0.00032 -0.00002 -0.00001 -0.00002 0.00028 0.00000 0.00005 0.00029 -0.00001 0.00001 -0.00000 0.00005 -0.00014 -0.00019 0.00037 -0.00027 0.00004 0.00001 0.00002 -0.00007 0.00032 -0.00010 -0.00005 -0.00001 0.00051 -0.00023 -0.00018 -0.00012 0.00007 0.00048 -0.00002 0.00016 0.00015 -0.00002 -0.00015 -0.00003 0.00003 0.00015 -0.00008 0.00026 -0.00024 0.00008 -0.00006 -0.00020 -0.00040 0.00041 0.00076 -0.00006 0.00029 0.00003 0.00038 -0.00049 0.00002 -0.00023 -0.00063 -0.00012 -0.00037 -0.00032 0.00019 -0.00007 0.00011 0.00064 -0.00026 0.00027 -0.00008 0.00045 -0.00006 -0.00018 0.00001 -0.00015 -0.00028 -0.00044 -0.00036 0.00066 0.00078 0.00054 -0.00018 -0.00001 0.00009 0.00038 -0.00001 -0.00010 -0.00014 -0.00032 0.00003 0.00005 0.00002 -0.00055 -0.00002 0.00004 -0.00033 0.00000 -0.00001 -0.00001 -0.00010 -0.00037 0.00026 -0.00001 0.00005 0.00031 0.00002 0.00005 0.00057 0.00024 0.00010 -0.00006 0.00009 0.00005 -0.00033 0.00022 0.00083 0.00007 -0.00056 0.00003 -0.00054 -0.00097 -0.00018 0.00037 0.00049 -0.00047 -0.00046 0.00000 -0.00023 0.00050 -0.00008 -0.00015 0.00018 0.00030 -0.00039 -0.00002 0.00002 0.00039 -0.00030 0.00007 -0.00016 -0.00014 0.00014 -0.00010 -0.00008 0.00020 0.00012 0.00014 0.00042 -0.00021 -0.00069 0.00006 -0.00042 -0.00005 -0.00053 -0.00036 -0.00016 -0.00056 0.00022 -0.00009 -0.00006 0.00020 0.00018 0.00010 0.00035 -0.00012 -0.00000 -0.00009 0.00069 0.00000 -0.00006 -0.00019 0.00000 0.00001 0.00004 0.00000 -0.00027 -0.00001 0.00009 -0.00004 -0.00000 -0.00000 -0.00001 -0.00005 -0.00051 0.00007 0.00036 -0.00022 0.00035 0.00002 0.00007 0.00050 0.00056 0.00000 -0.00011 0.00008 0.00055 -0.00055 0.00004 0.00072 0.00015 -0.00008 0.00001 -0.00038 -0.00082 -0.00019 0.00022 0.00046 -0.00043 -0.00032 -0.00008 0.00003 0.00026 -0.00001 -0.00021 -0.00002 -0.00010 0.00002 0.00074 -0.00004 0.00068 -0.00027 0.00045 -0.00065 -0.00012 -0.00010 -0.00073 -0.00020 -0.00018 -0.00020 0.00033 0.00035 -0.00010 -0.00004 -0.00020 -0.00014 -0.00013 -0.00008 -0.00041 -0.00034 -0.00055 0.00006 -0.00037 -0.00050 -0.00015 0.00084 0.00088 0.00089 3.01303 1.82142 3.01176 2.96287 1.91777 1.91797 1.93354 3.50911 1.84868 1.84879 1.85103 3.50793 1.82232 3.49043 3.49142 1.85115 1.82280 1.82227 1.92480 2.17495 1.73897 1.92452 1.93122 1.73932 1.79219 1.83991 1.65210 1.94772 1.65126 1.65160 1.85003 2.17100 2.00674 2.00058 1.65297 1.84033 1.95753 1.79220 3.06403 3.06318 3.07895 2.92398 2.92474 2.94012 2.94130 3.13718 3.14806 3.25789 3.11052 3.11102 3.11919 3.12087 2.20072 -2.10589 -0.18107 1.79551 -2.06173 -0.08515 0.01803 2.19290 -2.03954 2.05127 -2.05705 -0.00630 -2.19884 -0.02397 2.02678 -1.78874 0.19855 2.11216 -2.18373 0.09147 2.07876 -0.05229 1.62034 -1.94063 -0.05860 -1.93128 0.05338 1.92372 0.05671 -1.61594 1.94594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.001056 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.814707e-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 1.5945 0.9639 1.5938 1.5675 1.0148 1.015 1.0233 1.8569 0.9783 0.9783 0.9795 1.8565 0.9643 1.847 1.8476 0.9796 0.9646 0.9643 -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 12 110.2855 124.6446 99.6314 110.2462 110.6633 99.636 102.6837 105.4151 94.6293 111.564 94.61 94.6361 105.9942 124.3574 115.0092 114.622 94.667 105.4345 112.1626 102.6851 -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 -2 175.578 -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 = 0.0 175.5541 176.4219 167.5188 167.5489 168.4815 168.5424 179.7517 180.3685 186.6487 178.22 178.2605 178.7176 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 12 126.0908 -120.7011 -10.3718 102.8363 -118.1126 -4.9046 1.0703 125.6504 -116.8514 117.5711 -117.8489 -0.3506 -125.9724 -1.3924 116.1059 -102.482 11.3782 121.0292 -125.1105 5.2484 119.1086 -2.972 92.8583 -111.1582 -3.3609 -110.6327 3.0874 110.2296 3.201 -92.6371 -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) -0.0136965856 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:.0545,.9212,-.6579;1.3382,1.4711,.0203;.1781,1.0402,-1.6041;-1.4609,1.1764,-.4004;.1626,-.5286,-.4372;1.8084,-1.2846,.7788;-2.628,-1.5615,-.5035;-1.6722,-1.7044,-.3981;2.1965,1.7557,.4799;1.909,2.1317,1.3165;-2.7036,-.5927,-.4486;2.5779,.0071,1.0042;.2109,-1.5477,-.2322;.5482,-1.9474,-1.0397;-2.4569,1.264,-.2358;-2.5399,1.2866,.7219;2.6081,-.9441,1.2133; 0.000000 1.552490 0.000000 0.961575 2.042126 0.000000 1.558220 2.845922 2.038072 0.000000 1.470477 2.364325 1.955150 2.354598 0.000000 3.163172 2.896546 3.706771 4.258552 2.181457 0.000000 3.658415 5.020196 3.981724 2.978040 2.976432 4.626320 0.000000 3.153302 4.395658 3.522893 2.888555 2.179636 3.698076 0.972199 0.000000 2.564987 1.014357 2.988173 3.806287 3.193060 3.079427 5.936943 5.264061 0.000000 2.966885 1.562753 3.566107 3.900872 3.633471 3.459747 6.126704 5.520900 0.961211 0.000000 3.153318 4.562465 3.507945 2.162484 2.867017 4.726914 0.973284 1.517362 5.512624 5.640423 0.000000 3.156868 2.155974 3.691824 4.433128 2.863264 1.520302 5.642304 4.791571 1.864893 2.249189 5.510487 0.000000 2.510252 3.232326 2.929172 3.200611 1.040683 1.908782 2.851873 1.896846 3.919474 4.338195 3.074622 3.090152 0.000000 2.935759 3.665253 3.062859 3.768736 1.588959 2.309617 3.244188 2.323963 4.328868 4.903299 3.571973 3.481008 0.962047 0.000000 2.569645 3.809436 2.977507 1.013295 3.180540 5.071234 2.843287 3.074677 4.733808 4.714213 1.885064 5.335461 3.875923 4.471020 0.000000 2.961177 3.945444 3.585867 1.560752 3.455730 5.051921 3.101746 3.309586 4.765813 4.567359 2.220042 5.282923 4.063301 4.806069 0.961548 0.000000 3.674441 2.978067 4.216582 4.863906 2.979454 0.971715 5.544881 4.636327 2.827687 3.155913 5.576753 0.974346 2.863652 3.213357 5.712275 5.632035 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:-.0214,.9346,.6374;-1.4943,1.2774,.2862;.0711,1.0823,1.583;1.3368,1.3736,.0124;.0235,-.5259,.4721;-1.7447,-1.5499,-.2917;2.8639,-1.179,-.1319;1.9403,-1.4512,.0024;-2.469,1.424,.0467;-2.4465,1.7932,-.8405;2.7884,-.2125,-.2184;-2.718,-.383,-.3414;.0697,-1.5513,.3008;-.0043,-1.952,1.1723;2.2417,1.5831,-.3926;2.0878,1.5696,-1.3417;-2.6649,-1.339,-.5221; 2.3261049 1.0498404 0.7720050 -19.10135 -19.10120 -19.10071 -19.10038 -19.10020 -19.06084 -1.00228 -0.99615 -0.98704 -0.98296 -0.98062 -0.91906 -0.51561 -0.51179 -0.51072 -0.50713 -0.50393 -0.42208 -0.39937 -0.39571 -0.39157 -0.38679 -0.36291 -0.30915 -0.30857 -0.30579 -0.30463 -0.30199 -0.27064 -0.26846 0.01786 0.05654 0.06347 0.08504 0.09817 0.10804 0.12176 0.12714 0.13234 0.14237 0.15420 0.16623 0.16962 0.17466 0.17966 0.19697 0.20127 0.21040 0.22395 0.22706 0.24437 0.24924 0.25319 0.26714 0.27568 0.27725 0.29020 0.30006 0.33628 0.34675 0.35724 0.38334 0.42631 0.45343 0.48111 0.49834 0.51834 0.52730 0.55325 0.55997 0.60135 0.62195 0.63180 0.63900 0.64638 0.66944 0.91052 0.95817 0.96550 0.97544 0.98777 1.00015 1.00603 1.01231 1.02160 1.03449 1.05671 1.05875 1.08570 1.10698 1.11832 1.12467 1.16608 1.17666 1.23935 1.25676 1.27711 1.29901 1.31875 1.32771 1.34260 1.34461 1.35824 1.36427 1.39019 1.41033 1.44095 1.46340 1.51136 1.54069 1.55878 1.57216 1.59636 1.63321 1.64014 1.64428 1.67748 1.72699 1.73575 1.76949 1.77605 1.83693 1.93841 2.03950 2.04919 2.05719 2.06672 2.24338 2.26722 2.32975 2.34620 2.45362 2.46951 2.56040 2.56371 2.59786 2.61261 2.65356 2.74159 2.75074 2.76596 2.77317 2.77873 2.87931 3.07241 3.10036 3.11048 3.12074 3.13067 3.13740 3.14998 3.15585 3.16158 3.16886 3.17251 3.18267 3.24742 3.31671 3.33122 3.34085 3.35625 3.37947 3.39221 3.66309 3.67973 3.74599 3.76821 3.79855 3.89563 3.92407 3.94706 3.95317 3.95544 3.99511 4.95274 4.95544 5.03527 5.04295 5.12183 5.13545 5.17931 5.33283 5.35172 5.40665 5.43202 5.44005 5.57865 5.70118 5.73454 5.74906 5.77931 5.78437 49.89430 49.90059 49.91779 49.93136 49.94580 50.01297 1-A. -0.4308 2.1573 0.7152 2.3133 -92.2404 -57.8607 -35.8655 -2.1427 -0.4722 -10.5642 -30.2515 4.1282 26.1234 -2.1427 -0.4722 -10.5642 -10.4965 -4.3268 5.3154 -5.9675 33.0948 -5.1235 5.4907 9.6111 2.9401 10.2145 -1634.1131 -552.9883 -74.8088 0.6152 0.5420 -29.7011 -40.9430 -10.7882 -19.2567 -422.4403 -207.4277 -81.4710 -54.8888 6.5478 0.9534 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:.1024,1.0051,-.8802;1.2812,1.4541,.0952;.2809,1.3029,-1.7793;-1.4504,1.1473,-.5501;.252,-.5516,-.773;1.7119,-1.3778,.6365;-2.4067,-1.6143,.1419;-1.4676,-1.7338,-.105;2.0466,1.6638,.7277;1.6484,2.1485,1.4601;-2.5387,-.6507,.0257;2.3604,-.1012,1.1724;.3185,-1.554,-.5783;.5568,-1.9719,-1.4143;-2.4416,1.1592,-.3323;-2.5223,1.693,.4667;2.3992,-1.0757,1.2637; 0.000000 1.594494 0.000000 0.963856 2.130044 0.000000 1.593801 2.823473 2.128951 0.000000 1.567520 2.415756 2.110078 2.415304 0.000000 3.250984 2.915172 3.881977 4.217099 2.191065 0.000000 3.768486 4.797701 4.407293 3.003317 3.005799 4.154891 0.000000 3.250714 4.214088 3.883512 2.915279 2.191035 3.284157 0.978321 0.000000 2.607480 1.014838 3.087549 3.758768 3.221941 3.061350 5.560670 4.958490 0.000000 3.028896 1.574834 3.616485 3.826960 3.771897 3.621740 5.686798 5.218304 0.964334 0.000000 3.246216 4.361985 3.876220 2.179211 2.904428 4.355372 0.979520 1.528852 5.184102 5.236843 0.000000 3.245792 2.178049 3.874005 4.364330 2.903941 1.528884 5.106493 4.353218 1.847009 2.377111 5.061406 0.000000 2.585850 3.229358 3.099244 3.228984 1.023282 1.856938 2.819377 1.856459 3.878916 4.430755 3.056855 3.056896 0.000000 3.058485 3.813249 3.306562 3.808497 1.587917 2.427579 3.366257 2.422603 4.475081 5.141162 3.660781 3.666562 0.964589 0.000000 2.606900 3.758862 3.086533 1.014977 3.221258 4.962534 2.814038 3.061032 4.639199 4.573756 1.847599 5.187658 3.878173 4.468238 0.000000 3.029307 3.829124 3.613227 1.575132 3.777822 5.233287 3.325242 3.630718 4.576478 4.311502 2.384897 5.249560 4.439052 5.143038 0.964312 0.000000 3.768443 3.002567 4.405070 4.801118 3.005587 0.978274 4.964356 4.154330 2.813677 3.316284 5.108426 0.979588 2.819722 3.371869 5.565577 5.702837 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:.0011,1.0982,.8465;-1.4099,1.3551,.1497;.0007,1.4529,1.7428;1.4135,1.3525,.1534;-.0004,-.4691,.8719;-1.6449,-1.5396,-.103;2.4791,-1.3593,-.5753;1.6392,-1.5423,-.1081;-2.3171,1.4407,-.297;-2.1504,1.8964,-1.1304;2.5296,-.3813,-.5519;-2.5318,-.3765,-.548;-.0012,-1.4862,.7593;.0033,-1.8524,1.6516;2.3221,1.436,-.2913;2.1611,1.906,-1.1178;-2.4852,-1.3547,-.5685; 2.0606583 1.1368278 0.8386744 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= 4.40D-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 -1.69493421e-01 8.48761486e-01 2.81372796e-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 0.000148360 0.003173022 -0.001249091 -0.001243967 -0.001155327 -0.000950749 0.000334841 0.001031848 -0.003101913 0.001726403 -0.000645434 -0.000442100 -0.000521598 -0.001585584 0.000433848 -0.004487051 -0.001911847 -0.002516264 -0.004224478 -0.003692666 -0.000593789 0.005405330 -0.000893288 0.000540243 0.004013327 -0.000133971 0.000282713 -0.000142917 0.002321322 0.002994845 -0.000718214 0.004626239 0.000088120 0.000154482 0.004385929 -0.000944356 -0.000327001 -0.001822981 0.002435970 0.000986961 -0.001929278 -0.002059129 -0.003791223 -0.000190703 -0.001237566 -0.001285951 0.001136812 0.003173558 0.003972694 -0.002714093 0.003145661 0.005405330 0.002334850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.401131725992 -458.401133718897 -0.000001992905 -458.401133709781 0.000000009115 -458.401133748989 -0.000000039207 -458.401133750255 -0.000000001266 -458.401133750501 -0.000000000246 -458.401133750496 0.000000000005 -458.401133750 7 4.568493696836e+02 -1.651867357809e+03 4.583245295132e+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) PT5790.100S Tue Jul 18 13:20:08 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 -1.119433 0.457693 0.283115 0.460382 0.493425 0.379862 -0.779877 0.377858 -0.793448 0.296980 0.381536 0.388411 -0.847096 0.303351 -0.792977 0.296937 -0.786716 -1.00000 -19.10846 -19.10401 -19.10395 -19.09889 -19.09888 -19.05737 -1.00216 -0.99384 -0.98962 -0.98103 -0.97942 -0.91146 -0.51997 -0.51614 -0.51137 -0.50691 -0.50171 -0.42048 -0.40158 -0.39816 -0.38389 -0.38288 -0.36074 -0.31180 -0.30861 -0.30680 -0.30307 -0.30187 -0.26824 -0.26737 0.01813 0.05934 0.06197 0.08231 0.10172 0.10999 0.11270 0.12678 0.12742 0.15028 0.15674 0.16545 0.16978 0.17000 0.17728 0.19399 0.21078 0.21763 0.21908 0.23567 0.24444 0.24793 0.25016 0.26427 0.27023 0.27354 0.28303 0.30877 0.31466 0.32929 0.33252 0.35755 0.38718 0.44806 0.48128 0.50707 0.51712 0.52269 0.55613 0.57189 0.58903 0.61766 0.61905 0.63647 0.64036 0.64446 0.92625 0.96304 0.97135 0.97404 0.98211 0.99205 1.00763 1.01265 1.03073 1.03528 1.05767 1.06850 1.09028 1.09183 1.10982 1.13517 1.15773 1.17704 1.23403 1.24476 1.26874 1.30081 1.30338 1.32307 1.32738 1.34537 1.34699 1.37358 1.37997 1.40991 1.44513 1.46700 1.50994 1.51084 1.54707 1.55764 1.59541 1.61574 1.61771 1.63882 1.67237 1.72299 1.72399 1.74716 1.78099 1.82775 1.99200 2.03281 2.04488 2.05801 2.06883 2.21585 2.25798 2.32170 2.32531 2.42447 2.44707 2.55115 2.56076 2.58169 2.59435 2.61360 2.71105 2.75105 2.75594 2.76324 2.76554 2.85317 3.01584 3.07674 3.09313 3.10387 3.12352 3.12651 3.13846 3.14037 3.15548 3.16208 3.16774 3.17179 3.25260 3.25438 3.31860 3.32522 3.33117 3.36522 3.38564 3.68165 3.69475 3.72592 3.73209 3.74540 3.89880 3.91702 3.91791 3.93691 3.93739 3.96704 4.94794 4.96059 5.01783 5.02059 5.09912 5.11817 5.14776 5.34051 5.34499 5.38916 5.40784 5.42981 5.58189 5.66834 5.69339 5.71964 5.73028 5.73606 49.88975 49.89376 49.90586 49.91966 49.93371 50.00040 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 -1.134076 0.444595 0.285744 0.444501 0.465948 0.380586 -0.791090 0.380898 -0.787665 0.303475 0.388656 0.389090 -0.808159 0.313200 -0.788176 0.303767 -0.791294 -1.00000 9.26793106e-03 1.51456332e+00 7.78644290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0236 3.8496 1.9791 4.3286 -87.1422 -53.3675 -35.8594 0.0763 0.0289 -13.4223 -28.3525 5.4222 22.9303 0.0763 0.0289 -13.4223 0.3231 14.7316 13.4258 0.3227 30.5711 6.3656 -0.1078 12.2408 4.3334 -0.1853 -1393.2461 -536.2414 -117.4135 0.1850 -0.2652 1.1568 -58.1400 0.3279 -30.7238 -377.5910 -192.8595 -81.8134 -65.5023 -0.0753 -0.0563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4011338 3.156E-9 1.941E-5 -18.3482842,4.9747228,13.3735615,-5.2333968,-9.1463936,9.6967461 C01 [X(H11O6)] 0.0363752 1.4548405 -0.8845286 0.000006203 -0.000040279 -0.000003387 -0.000013143 0.000048715 -0.000001833 0.000003919 0.000005167 0.000009679 -0.000032140 0.000057116 0.000022152 -0.000002988 -0.000044009 0.000000136 -0.000010853 -0.000004923 -0.000014775 -0.000000254 0.000006982 -0.000005503 0.000021732 0.000008558 -0.000001899 -0.000019575 -0.000035014 0.000005344 0.000001222 0.000005228 -0.000010657 -0.000018729 0.000007749 0.000007213 0.000017993 -0.000008658 0.000008761 -0.000013433 0.000028475 -0.000002790 0.000021082 0.000005203 0.000006939 0.000031277 -0.000034320 -0.000016558 0.000009969 -0.000012481 0.000007517 -0.000002281 0.000006490 -0.000010340 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:.1024,1.0051,-.8802;1.2812,1.4541,.0952;.2809,1.3029,-1.7793;-1.4504,1.1473,-.5501;.252,-.5516,-.773;1.7119,-1.3778,.6365;-2.4067,-1.6143,.1419;-1.4676,-1.7338,-.105;2.0466,1.6638,.7277;1.6484,2.1485,1.4601;-2.5387,-.6507,.0257;2.3604,-.1012,1.1724;.3185,-1.554,-.5783;.5568,-1.9719,-1.4143;-2.4416,1.1592,-.3323;-2.5223,1.693,.4667;2.3992,-1.0757,1.2637; Gaussian 16 GINC-CIBELES2-188 LAMSABHI Optimization acidity/ CONF14 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:.1024,1.0051,-.8802;1.2812,1.4541,.0952;.2809,1.3029,-1.7793;-1.4504,1.1473,-.5501;.252,-.5516,-.773;1.7119,-1.3778,.6365;-2.4067,-1.6143,.1419;-1.4676,-1.7338,-.105;2.0466,1.6638,.7277;1.6484,2.1485,1.4601;-2.5387,-.6507,.0257;2.3604,-.1012,1.1724;.3185,-1.554,-.5783;.5568,-1.9719,-1.4143;-2.4416,1.1592,-.3323;-2.5223,1.693,.4667;2.3992,-1.0757,1.2637; Optimization acidity/ CONF14 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/CONF14/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 1.5945 0.9639 1.5938 1.5675 1.0148 1.015 1.0233 1.8569 0.9783 0.9783 0.9795 1.8565 0.9643 1.847 1.8476 0.9796 0.9646 0.9643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 110.2855 124.6446 99.6314 110.2462 110.6633 99.636 102.6837 105.4151 94.6293 111.564 94.61 94.6361 105.9942 124.3574 115.0092 114.622 94.667 105.4345 112.1626 102.6851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 175.578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5541 176.4219 167.5188 167.5489 168.4815 168.5424 179.7517 180.3685 186.6487 178.22 178.2605 178.7176 178.8185 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 12 126.0908 -120.7011 -10.3718 102.8363 -118.1126 -4.9046 1.0703 125.6504 -116.8514 117.5711 -117.8489 -0.3506 -125.9724 -1.3924 116.1059 -102.482 11.3782 121.0292 -125.1105 5.2484 119.1086 -2.972 92.8583 -111.1582 -3.3609 -110.6327 3.0874 110.2296 3.201 -92.6371 111.4433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00031 0.00130 0.00153 0.00203 0.00232 0.00343 0.00455 0.00568 0.00684 0.00711 0.00747 0.00778 0.00811 0.00816 0.00966 0.01313 0.01343 0.01371 0.01681 0.01733 0.01754 0.01873 0.02243 0.02344 0.02492 0.02575 0.02920 0.02951 0.05320 0.07212 0.07388 0.08805 0.09061 0.30120 0.35957 0.36402 0.45310 0.45367 0.46461 0.46550 0.52602 0.52758 0.52839 0.52845 Angle between quadratic step and forces= 73.68 degrees. 1 2 3 0.00434528 0.00001560 0.00000000 0.00001428 0.00000232 0.00000232 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 3.01316 1.82142 3.01185 2.96218 1.91777 1.91803 1.93372 3.50910 1.84867 1.84876 1.85102 3.50820 1.82233 3.49034 3.49146 1.85115 1.82281 1.82229 1.92485 2.17546 1.73890 1.92416 1.93144 1.73898 1.79217 1.83984 1.65159 1.94716 1.65126 1.65171 1.84995 2.17045 2.00729 2.00053 1.65225 1.84018 1.95761 1.79219 3.06441 3.06400 3.07914 2.92375 2.92428 2.94056 2.94162 3.13726 3.14802 3.25763 3.11053 3.11123 3.11921 3.12097 2.20070 -2.10663 -0.18102 1.79483 -2.06145 -0.08560 0.01868 2.19301 -2.03944 2.05200 -2.05685 -0.00612 -2.19863 -0.02430 2.02643 -1.78865 0.19859 2.11236 -2.18359 0.09160 2.07884 -0.05187 1.62068 -1.94008 -0.05866 -1.93091 0.05389 1.92387 0.05587 -1.61682 1.94505 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 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 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00102 -0.00002 0.00012 0.00023 0.00012 -0.00012 -0.00018 -0.00105 0.00008 -0.00001 0.00007 0.00006 -0.00003 0.00028 -0.00090 -0.00006 0.00000 0.00001 0.00005 -0.00367 0.00091 0.00091 0.00102 0.00155 0.00020 0.00016 0.00102 0.00521 -0.00049 -0.00121 -0.00004 0.00238 -0.00398 0.00256 0.00005 -0.00017 -0.00508 0.00010 -0.00144 -0.00104 0.00004 0.00112 0.00085 0.00016 -0.00104 -0.00018 -0.00027 0.00049 0.00066 0.00006 0.00108 -0.00074 -0.00780 -0.00209 -0.00541 0.00030 -0.00638 -0.00067 0.00041 0.00265 0.00499 0.00139 0.00363 0.00597 0.00363 0.00587 0.00821 -0.00690 -0.01253 -0.00404 -0.00967 -0.00613 -0.01176 -0.00498 -0.00600 -0.00494 0.00560 0.00664 -0.00012 0.00120 0.00054 0.00190 -0.00036 -0.00102 -0.00002 0.00012 0.00023 0.00012 -0.00012 -0.00018 -0.00105 0.00009 -0.00001 0.00007 0.00006 -0.00003 0.00028 -0.00090 -0.00006 0.00000 0.00001 0.00005 -0.00367 0.00091 0.00091 0.00102 0.00155 0.00020 0.00016 0.00101 0.00521 -0.00049 -0.00121 -0.00004 0.00238 -0.00398 0.00256 0.00004 -0.00017 -0.00508 0.00010 -0.00144 -0.00104 0.00004 0.00111 0.00084 0.00016 -0.00104 -0.00018 -0.00027 0.00049 0.00066 0.00006 0.00109 -0.00073 -0.00780 -0.00209 -0.00541 0.00029 -0.00638 -0.00067 0.00041 0.00265 0.00499 0.00139 0.00363 0.00597 0.00363 0.00587 0.00821 -0.00690 -0.01253 -0.00404 -0.00967 -0.00613 -0.01177 -0.00498 -0.00601 -0.00493 0.00560 0.00663 -0.00012 0.00121 0.00054 0.00190 -0.00035 3.01214 1.82140 3.01197 2.96241 1.91789 1.91791 1.93354 3.50805 1.84875 1.84875 1.85110 3.50826 1.82230 3.49062 3.49056 1.85109 1.82281 1.82230 1.92489 2.17179 1.73980 1.92507 1.93246 1.74052 1.79236 1.84000 1.65261 1.95237 1.65077 1.65050 1.84991 2.17283 2.00331 2.00309 1.65229 1.84001 1.95253 1.79229 3.06298 3.06295 3.07918 2.92487 2.92512 2.94072 2.94058 3.13708 3.14776 3.25813 3.11118 3.11130 3.12030 3.12024 2.19290 -2.10872 -0.18643 1.79513 -2.06783 -0.08627 0.01909 2.19567 -2.03445 2.05339 -2.05322 -0.00015 -2.19500 -0.01843 2.03464 -1.79555 0.18606 2.10832 -2.19326 0.08547 2.06707 -0.05685 1.61467 -1.94501 -0.05306 -1.92427 0.05377 1.92508 0.05640 -1.61492 1.94470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.019561 0.004343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.544585e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 278.2989512454 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) -0.0133783147 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.594494 0.000000 0.963856 2.130044 0.000000 1.593801 2.823473 2.128951 0.000000 1.567520 2.415756 2.110078 2.415304 0.000000 3.250984 2.915172 3.881977 4.217099 2.191065 0.000000 3.768486 4.797701 4.407293 3.003317 3.005799 4.154891 0.000000 3.250714 4.214088 3.883512 2.915279 2.191035 3.284157 0.978321 0.000000 2.607480 1.014838 3.087549 3.758768 3.221941 3.061350 5.560670 4.958490 0.000000 3.028896 1.574834 3.616485 3.826960 3.771897 3.621740 5.686798 5.218304 0.964334 0.000000 3.246216 4.361985 3.876220 2.179211 2.904428 4.355372 0.979520 1.528852 5.184102 5.236843 0.000000 3.245792 2.178049 3.874005 4.364330 2.903941 1.528884 5.106493 4.353218 1.847009 2.377111 5.061406 0.000000 2.585850 3.229358 3.099244 3.228984 1.023282 1.856938 2.819377 1.856459 3.878916 4.430755 3.056855 3.056896 0.000000 3.058485 3.813249 3.306562 3.808497 1.587917 2.427579 3.366257 2.422603 4.475081 5.141162 3.660781 3.666562 0.964589 0.000000 2.606900 3.758862 3.086533 1.014977 3.221258 4.962534 2.814038 3.061032 4.639199 4.573756 1.847599 5.187658 3.878173 4.468238 0.000000 3.029307 3.829124 3.613227 1.575132 3.777822 5.233287 3.325242 3.630718 4.576478 4.311502 2.384897 5.249560 4.439052 5.143038 0.964312 0.000000 3.768443 3.002567 4.405070 4.801118 3.005587 0.978274 4.964356 4.154330 2.813677 3.316284 5.108426 0.979588 2.819722 3.371869 5.565577 5.702837 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:.0011,1.0982,.8465;-1.4099,1.3551,.1497;.0007,1.4529,1.7428;1.4135,1.3525,.1534;-.0004,-.4691,.8719;-1.6449,-1.5396,-.103;2.4791,-1.3593,-.5753;1.6392,-1.5423,-.1081;-2.3171,1.4407,-.297;-2.1504,1.8964,-1.1304;2.5296,-.3813,-.5519;-2.5318,-.3765,-.548;-.0012,-1.4862,.7593;.0033,-1.8524,1.6516;2.3221,1.436,-.2913;2.1611,1.906,-1.1178;-2.4852,-1.3547,-.5685; 2.0606583 1.1368278 0.8386744 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= 4.40D-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 -458.401133750498 -458.401133750 1 4.568493681583e+02 -1.651867365002e+03 4.583245382311e+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= 2.99D+01 1.76D+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= 1.18D+00 2.04D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.66D-02 2.48D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.95D-05 1.38D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.57D-07 7.93D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 2.01D-10 1.76D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.74D-13 7.42D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.79D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.950 0.012 73.016 0.002 -2.091 67.148 65.532 0.008 66.293 -0.001 -2.608 62.626 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1136.100S Tue Jul 18 13:22:31 2023 -19.10846 -19.10401 -19.10395 -19.09889 -19.09888 -19.05737 -1.00216 -0.99384 -0.98962 -0.98103 -0.97942 -0.91146 -0.51997 -0.51614 -0.51137 -0.50691 -0.50171 -0.42048 -0.40158 -0.39816 -0.38389 -0.38288 -0.36074 -0.31180 -0.30861 -0.30680 -0.30307 -0.30187 -0.26824 -0.26737 0.01813 0.05934 0.06197 0.08231 0.10172 0.10999 0.11270 0.12678 0.12742 0.15028 0.15674 0.16545 0.16978 0.17000 0.17728 0.19399 0.21078 0.21763 0.21908 0.23567 0.24444 0.24793 0.25016 0.26427 0.27023 0.27354 0.28303 0.30877 0.31466 0.32929 0.33252 0.35755 0.38718 0.44806 0.48128 0.50707 0.51712 0.52269 0.55613 0.57189 0.58903 0.61766 0.61905 0.63647 0.64036 0.64446 0.92625 0.96304 0.97135 0.97404 0.98211 0.99205 1.00763 1.01265 1.03073 1.03528 1.05767 1.06850 1.09028 1.09183 1.10982 1.13517 1.15773 1.17704 1.23403 1.24476 1.26874 1.30081 1.30338 1.32307 1.32738 1.34537 1.34699 1.37358 1.37997 1.40991 1.44513 1.46700 1.50994 1.51084 1.54707 1.55764 1.59541 1.61574 1.61771 1.63882 1.67237 1.72299 1.72399 1.74716 1.78099 1.82775 1.99200 2.03281 2.04488 2.05801 2.06883 2.21585 2.25798 2.32170 2.32531 2.42447 2.44707 2.55115 2.56076 2.58169 2.59435 2.61360 2.71105 2.75105 2.75594 2.76324 2.76554 2.85317 3.01584 3.07674 3.09313 3.10387 3.12352 3.12651 3.13846 3.14037 3.15548 3.16208 3.16774 3.17179 3.25260 3.25438 3.31860 3.32522 3.33117 3.36522 3.38564 3.68165 3.69475 3.72592 3.73209 3.74540 3.89880 3.91702 3.91791 3.93691 3.93739 3.96704 4.94794 4.96059 5.01783 5.02059 5.09912 5.11817 5.14776 5.34051 5.34499 5.38916 5.40784 5.42981 5.58189 5.66834 5.69339 5.71964 5.73028 5.73606 49.88975 49.89376 49.90586 49.91966 49.93371 50.00040 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 -1.134076 0.444595 0.285744 0.444501 0.465948 0.380586 -0.791090 0.380898 -0.787665 0.303475 0.388656 0.389090 -0.808159 0.313200 -0.788176 0.303767 -0.791294 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.848332 -0.021537 -0.039595 -0.029010 -0.039907 -0.021619 -1.00000 9.26792825e-03 1.51456314e+00 7.78644286e-01 7.29503948e+01 1.19303252e-02 7.30160891e+01 1.66149515e-03 -2.09082670e+00 6.71475908e+01 -15.7191 -2.6038 -0.0008 -0.0005 -0.0002 12.7770 23.3303 32.2854 46.9231 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 21.8588 30.3103 46.8944 67.2581 93.7509 162.9491 189.8004 191.9560 202.5594 210.6878 225.6596 247.3876 273.4405 289.9590 295.8107 401.2895 439.5674 529.1435 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22 0.106264e+01 0.026387 0.060758 23 0.106045e+01 0.025491 0.058695 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.619186e+06 5.791821 13.336161 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0236 3.8496 1.9791 4.3286 -87.1422 -53.3675 -35.8594 0.0763 0.0289 -13.4223 -28.3525 5.4222 22.9303 0.0763 0.0289 -13.4223 0.3231 14.7316 13.4258 0.3227 30.5711 6.3656 -0.1078 12.2408 4.3334 -0.1853 -1393.2461 -536.2414 -117.4135 0.1850 -0.2652 1.1568 -58.1400 0.3279 -30.7238 -377.5910 -192.8595 -81.8134 -65.5023 -0.0753 -0.0563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4011338 1.023E-9 1.941E-5 0.1310268 0.1453879 -458.2557458 -458.2548016 -458.3117801 -18.3482838,4.9747223,13.3735614,-5.2333971,-9.1463934,9.6967457 C01 [X(H11O6)] 0.0363752 1.4548403 -0.8845286 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0.0214726 -0.0255839 0.4265895 0.4007019 -0.0199159 -0.0291755 -0.0663768 0.8882189 -0.0769642 -0.0315113 -0.015266 0.3990959 -1.2070277 0.0127111 -0.1144998 0.0294499 -1.5485688 0.024392 -0.122285 0.0956339 -0.7483297 0.3959809 0.0120375 0.0300225 -0.0043159 0.3826823 0.0296622 0.0380735 -0.0418926 0.2578864 -1.4413767 0.1082812 0.2279725 0.0938929 -1.0625783 0.1608296 0.209255 0.1428218 -0.783239 0.357887 -0.058551 -0.0562056 -0.0099744 0.3581968 -0.0915142 0.0075918 -0.0771826 0.3131523 -0.9875074 -0.0623112 -0.0282085 -0.0676559 -1.1069663 -0.0604283 -0.0339272 -0.0598081 -0.9716272 72.7217409|-0.4331404|73.2424563|1.1814378|1.653762|67.1498774 0.000006204 -0.000040281 -0.000003389 -0.000013136 0.000048717 -0.000001827 0.000003919 0.000005167 0.000009679 -0.000032151 0.000057117 0.000022154 -0.000002988 -0.000044003 0.000000134 -0.000010841 -0.000004917 -0.000014766 -0.000000250 0.000006984 -0.000005507 0.000021725 0.000008560 -0.000001897 -0.000019581 -0.000035014 0.000005337 0.000001220 0.000005230 -0.000010656 -0.000018727 0.000007744 0.000007216 0.000017992 -0.000008674 0.000008763 -0.000013433 0.000028470 -0.000002792 0.000021081 0.000005203 0.000006941 0.000031284 -0.000034317 -0.000016554 0.000009970 -0.000012483 0.000007512 -0.000002289 0.000006497 -0.000010349 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:.1024,1.0051,-.8802;1.2812,1.4541,.0952;.2809,1.3029,-1.7793;-1.4504,1.1473,-.5501;.252,-.5516,-.773;1.7119,-1.3778,.6365;-2.4067,-1.6143,.1419;-1.4676,-1.7338,-.105;2.0466,1.6638,.7277;1.6484,2.1485,1.4601;-2.5387,-.6507,.0257;2.3604,-.1012,1.1724;.3185,-1.554,-.5783;.5568,-1.9719,-1.4143;-2.4416,1.1592,-.3323;-2.5223,1.693,.4667;2.3992,-1.0757,1.2637; 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:.1024,1.0051,-.8802;1.2812,1.4541,.0952;.2809,1.3029,-1.7793;-1.4504,1.1473,-.5501;.252,-.5516,-.773;1.7119,-1.3778,.6365;-2.4067,-1.6143,.1419;-1.4676,-1.7338,-.105;2.0466,1.6638,.7277;1.6484,2.1485,1.4601;-2.5387,-.6507,.0257;2.3604,-.1012,1.1724;.3185,-1.554,-.5783;.5568,-1.9719,-1.4143;-2.4416,1.1592,-.3323;-2.5223,1.693,.4667;2.3992,-1.0757,1.2637; 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/ CONF14 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 30 278.2989512454 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) -0.0133783147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.594494 0.000000 0.963856 2.130044 0.000000 1.593801 2.823473 2.128951 0.000000 1.567520 2.415756 2.110078 2.415304 0.000000 3.250984 2.915172 3.881977 4.217099 2.191065 0.000000 3.768486 4.797701 4.407293 3.003317 3.005799 4.154891 0.000000 3.250714 4.214088 3.883512 2.915279 2.191035 3.284157 0.978321 0.000000 2.607480 1.014838 3.087549 3.758768 3.221941 3.061350 5.560670 4.958490 0.000000 3.028896 1.574834 3.616485 3.826960 3.771897 3.621740 5.686798 5.218304 0.964334 0.000000 3.246216 4.361985 3.876220 2.179211 2.904428 4.355372 0.979520 1.528852 5.184102 5.236843 0.000000 3.245792 2.178049 3.874005 4.364330 2.903941 1.528884 5.106493 4.353218 1.847009 2.377111 5.061406 0.000000 2.585850 3.229358 3.099244 3.228984 1.023282 1.856938 2.819377 1.856459 3.878916 4.430755 3.056855 3.056896 0.000000 3.058485 3.813249 3.306562 3.808497 1.587917 2.427579 3.366257 2.422603 4.475081 5.141162 3.660781 3.666562 0.964589 0.000000 2.606900 3.758862 3.086533 1.014977 3.221258 4.962534 2.814038 3.061032 4.639199 4.573756 1.847599 5.187658 3.878173 4.468238 0.000000 3.029307 3.829124 3.613227 1.575132 3.777822 5.233287 3.325242 3.630718 4.576478 4.311502 2.384897 5.249560 4.439052 5.143038 0.964312 0.000000 3.768443 3.002567 4.405070 4.801118 3.005587 0.978274 4.964356 4.154330 2.813677 3.316284 5.108426 0.979588 2.819722 3.371869 5.565577 5.702837 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:.0011,1.0982,.8465;-1.4099,1.3551,.1497;.0007,1.4529,1.7428;1.4135,1.3525,.1534;-.0004,-.4691,.8719;-1.6449,-1.5396,-.103;2.4791,-1.3593,-.5753;1.6392,-1.5423,-.1081;-2.3171,1.4407,-.297;-2.1504,1.8964,-1.1304;2.5296,-.3813,-.5519;-2.5318,-.3765,-.548;-.0012,-1.4862,.7593;.0033,-1.8524,1.6516;2.3221,1.436,-.2913;2.1611,1.906,-1.1178;-2.4852,-1.3547,-.5685; 2.0606583 1.1368278 0.8386744 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= 4.40D-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 -458.401133750499 -458.401133750 1 4.568493704703e+02 -1.651867365821e+03 4.583245367380e+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. PT37.700S Tue Jul 18 13:22:36 2023 -19.10846 -19.10401 -19.10395 -19.09889 -19.09888 -19.05737 -1.00216 -0.99384 -0.98962 -0.98103 -0.97942 -0.91146 -0.51997 -0.51614 -0.51137 -0.50691 -0.50171 -0.42048 -0.40158 -0.39816 -0.38389 -0.38288 -0.36074 -0.31180 -0.30861 -0.30680 -0.30307 -0.30187 -0.26824 -0.26737 0.01813 0.05934 0.06197 0.08231 0.10172 0.10999 0.11270 0.12678 0.12742 0.15028 0.15674 0.16545 0.16978 0.17000 0.17728 0.19399 0.21078 0.21763 0.21908 0.23567 0.24444 0.24793 0.25016 0.26427 0.27023 0.27354 0.28303 0.30877 0.31466 0.32929 0.33252 0.35755 0.38718 0.44806 0.48128 0.50707 0.51712 0.52269 0.55613 0.57189 0.58903 0.61766 0.61905 0.63647 0.64036 0.64446 0.92625 0.96304 0.97135 0.97404 0.98211 0.99205 1.00763 1.01265 1.03073 1.03528 1.05767 1.06850 1.09028 1.09183 1.10982 1.13517 1.15773 1.17704 1.23403 1.24476 1.26874 1.30081 1.30338 1.32307 1.32738 1.34537 1.34699 1.37358 1.37997 1.40991 1.44513 1.46700 1.50994 1.51084 1.54707 1.55764 1.59541 1.61574 1.61771 1.63882 1.67237 1.72299 1.72399 1.74716 1.78099 1.82775 1.99200 2.03281 2.04488 2.05801 2.06883 2.21585 2.25798 2.32170 2.32531 2.42447 2.44707 2.55115 2.56076 2.58169 2.59435 2.61360 2.71105 2.75105 2.75594 2.76324 2.76554 2.85317 3.01584 3.07674 3.09313 3.10387 3.12352 3.12651 3.13846 3.14037 3.15548 3.16208 3.16774 3.17179 3.25260 3.25438 3.31860 3.32522 3.33117 3.36522 3.38564 3.68165 3.69475 3.72592 3.73209 3.74540 3.89880 3.91702 3.91791 3.93691 3.93739 3.96704 4.94794 4.96059 5.01783 5.02059 5.09912 5.11817 5.14776 5.34051 5.34499 5.38916 5.40784 5.42981 5.58189 5.66834 5.69339 5.71964 5.73028 5.73606 49.88975 49.89376 49.90586 49.91966 49.93371 50.00040 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 -1.134076 0.444595 0.285744 0.444501 0.465948 0.380586 -0.791090 0.380898 -0.787665 0.303475 0.388656 0.389090 -0.808159 0.313200 -0.788176 0.303767 -0.791294 -1.00000 0.0236 3.8496 1.9791 4.3286 -87.1422 -53.3675 -35.8594 0.0763 0.0289 -13.4223 -28.3525 5.4222 22.9303 0.0763 0.0289 -13.4223 0.3231 14.7316 13.4258 0.3227 30.5711 6.3656 -0.1078 12.2408 4.3334 -0.1853 -1393.2461 -536.2414 -117.4135 0.1850 -0.2652 1.1568 -58.1400 0.3279 -30.7238 -377.5910 -192.8595 -81.8134 -65.5023 -0.0753 -0.0563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4011338 RMSD=7.760e-10 Dipole=0.0363752,1.4548404,-0.8845286 Quadrupole=-18.3482847,4.9747229,13.3735618,-5.2333968,-9.146394,9.6967462 PG=C01 [X(H11O6)] 0 0.1024158475 1.0050970178 -0.8801530479 0 1.2812121684 1.4540974332 0.0951668753 0 0.2809431828 1.302852614 -1.779312483 0 -1.4503502561 1.1472763854 -0.5501448659 0 0.2519643616 -0.5515902722 -0.7730168818 0 1.7118811007 -1.3778100936 0.6365119936 0 -2.4066772481 -1.6143255339 0.1418846949 0 -1.4675967163 -1.7337713664 -0.105039642 0 2.0465934135 1.663820449 0.7277051783 0 1.6483561411 2.1484618086 1.4601456433 0 -2.5387130199 -0.6507210903 0.0257286355 0 2.3603672282 -0.1011825054 1.1723986422 0 0.3185057637 -1.5539635438 -0.578269805 0 0.5567740954 -1.9719066377 -1.4143217445 0 -2.4416047717 1.1592497459 -0.3323177152 0 -2.5223456112 1.6929874055 0.4667459447 0 2.3991756482 -1.0757322326 1.2637240501 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:.1024,1.0051,-.8802;1.2812,1.4541,.0952;.2809,1.3029,-1.7793;-1.4504,1.1473,-.5501;.252,-.5516,-.773;1.7119,-1.3778,.6365;-2.4067,-1.6143,.1419;-1.4676,-1.7338,-.105;2.0466,1.6638,.7277;1.6484,2.1485,1.4601;-2.5387,-.6507,.0257;2.3604,-.1012,1.1724;.3185,-1.554,-.5783;.5568,-1.9719,-1.4143;-2.4416,1.1592,-.3323;-2.5223,1.693,.4667;2.3992,-1.0757,1.2637; 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/ CONF14 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 30 278.2989512454 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) -0.0133783147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.594494 0.000000 0.963856 2.130044 0.000000 1.593801 2.823473 2.128951 0.000000 1.567520 2.415756 2.110078 2.415304 0.000000 3.250984 2.915172 3.881977 4.217099 2.191065 0.000000 3.768486 4.797701 4.407293 3.003317 3.005799 4.154891 0.000000 3.250714 4.214088 3.883512 2.915279 2.191035 3.284157 0.978321 0.000000 2.607480 1.014838 3.087549 3.758768 3.221941 3.061350 5.560670 4.958490 0.000000 3.028896 1.574834 3.616485 3.826960 3.771897 3.621740 5.686798 5.218304 0.964334 0.000000 3.246216 4.361985 3.876220 2.179211 2.904428 4.355372 0.979520 1.528852 5.184102 5.236843 0.000000 3.245792 2.178049 3.874005 4.364330 2.903941 1.528884 5.106493 4.353218 1.847009 2.377111 5.061406 0.000000 2.585850 3.229358 3.099244 3.228984 1.023282 1.856938 2.819377 1.856459 3.878916 4.430755 3.056855 3.056896 0.000000 3.058485 3.813249 3.306562 3.808497 1.587917 2.427579 3.366257 2.422603 4.475081 5.141162 3.660781 3.666562 0.964589 0.000000 2.606900 3.758862 3.086533 1.014977 3.221258 4.962534 2.814038 3.061032 4.639199 4.573756 1.847599 5.187658 3.878173 4.468238 0.000000 3.029307 3.829124 3.613227 1.575132 3.777822 5.233287 3.325242 3.630718 4.576478 4.311502 2.384897 5.249560 4.439052 5.143038 0.964312 0.000000 3.768443 3.002567 4.405070 4.801118 3.005587 0.978274 4.964356 4.154330 2.813677 3.316284 5.108426 0.979588 2.819722 3.371869 5.565577 5.702837 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:.0011,1.0982,.8465;-1.4099,1.3551,.1497;.0007,1.4529,1.7428;1.4135,1.3525,.1534;-.0004,-.4691,.8719;-1.6449,-1.5396,-.103;2.4791,-1.3593,-.5753;1.6392,-1.5423,-.1081;-2.3171,1.4407,-.297;-2.1504,1.8964,-1.1304;2.5296,-.3813,-.5519;-2.5318,-.3765,-.548;-.0012,-1.4862,.7593;.0033,-1.8524,1.6516;2.3221,1.436,-.2913;2.1611,1.906,-1.1178;-2.4852,-1.3547,-.5685; 2.0606583 1.1368278 0.8386744 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= 4.40D-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 -458.401133750499 -458.401133750 1 4.568493704703e+02 -1.651867365821e+03 4.583245367380e+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. PT263.400S Tue Jul 18 13:23:14 2023 -19.10846 -19.10401 -19.10395 -19.09889 -19.09888 -19.05737 -1.00216 -0.99384 -0.98962 -0.98103 -0.97942 -0.91146 -0.51997 -0.51614 -0.51137 -0.50691 -0.50171 -0.42048 -0.40158 -0.39816 -0.38389 -0.38288 -0.36074 -0.31180 -0.30861 -0.30680 -0.30307 -0.30187 -0.26824 -0.26737 0.01813 0.05934 0.06197 0.08231 0.10172 0.10999 0.11270 0.12678 0.12742 0.15028 0.15674 0.16545 0.16978 0.17000 0.17728 0.19399 0.21078 0.21763 0.21908 0.23567 0.24444 0.24793 0.25016 0.26427 0.27023 0.27354 0.28303 0.30877 0.31466 0.32929 0.33252 0.35755 0.38718 0.44806 0.48128 0.50707 0.51712 0.52269 0.55613 0.57189 0.58903 0.61766 0.61905 0.63647 0.64036 0.64446 0.92625 0.96304 0.97135 0.97404 0.98211 0.99205 1.00763 1.01265 1.03073 1.03528 1.05767 1.06850 1.09028 1.09183 1.10982 1.13517 1.15773 1.17704 1.23403 1.24476 1.26874 1.30081 1.30338 1.32307 1.32738 1.34537 1.34699 1.37358 1.37997 1.40991 1.44513 1.46700 1.50994 1.51084 1.54707 1.55764 1.59541 1.61574 1.61771 1.63882 1.67237 1.72299 1.72399 1.74716 1.78099 1.82775 1.99200 2.03281 2.04488 2.05801 2.06883 2.21585 2.25798 2.32170 2.32531 2.42447 2.44707 2.55115 2.56076 2.58169 2.59435 2.61360 2.71105 2.75105 2.75594 2.76324 2.76554 2.85317 3.01584 3.07674 3.09313 3.10387 3.12352 3.12651 3.13846 3.14037 3.15548 3.16208 3.16774 3.17179 3.25260 3.25438 3.31860 3.32522 3.33117 3.36522 3.38564 3.68165 3.69475 3.72592 3.73209 3.74540 3.89880 3.91702 3.91791 3.93691 3.93739 3.96704 4.94794 4.96059 5.01783 5.02059 5.09912 5.11817 5.14776 5.34051 5.34499 5.38916 5.40784 5.42981 5.58189 5.66834 5.69339 5.71964 5.73028 5.73606 49.88975 49.89376 49.90586 49.91966 49.93371 50.00040 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 -1.134076 0.444595 0.285744 0.444501 0.465948 0.380586 -0.791090 0.380898 -0.787665 0.303475 0.388656 0.389090 -0.808159 0.313200 -0.788176 0.303767 -0.791294 -1.00000 0.0236 3.8496 1.9791 4.3286 -87.1422 -53.3675 -35.8594 0.0763 0.0289 -13.4223 -28.3525 5.4222 22.9303 0.0763 0.0289 -13.4223 0.3231 14.7316 13.4258 0.3227 30.5711 6.3656 -0.1078 12.2408 4.3334 -0.1853 -1393.2461 -536.2414 -117.4135 0.1850 -0.2652 1.1568 -58.1400 0.3279 -30.7238 -377.5910 -192.8595 -81.8134 -65.5023 -0.0753 -0.0563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4011338 RMSD=7.761e-10 Dipole=0.0363752,1.4548404,-0.8845286 Quadrupole=-18.3482847,4.9747229,13.3735618,-5.2333968,-9.146394,9.6967462 PG=C01 [X(H11O6)] 0 0.1024158475 1.0050970178 -0.8801530479 0 1.2812121684 1.4540974332 0.0951668753 0 0.2809431828 1.302852614 -1.779312483 0 -1.4503502561 1.1472763854 -0.5501448659 0 0.2519643616 -0.5515902722 -0.7730168818 0 1.7118811007 -1.3778100936 0.6365119936 0 -2.4066772481 -1.6143255339 0.1418846949 0 -1.4675967163 -1.7337713664 -0.105039642 0 2.0465934135 1.663820449 0.7277051783 0 1.6483561411 2.1484618086 1.4601456433 0 -2.5387130199 -0.6507210903 0.0257286355 0 2.3603672282 -0.1011825054 1.1723986422 0 0.3185057637 -1.5539635438 -0.578269805 0 0.5567740954 -1.9719066377 -1.4143217445 0 -2.4416047717 1.1592497459 -0.3323177152 0 -2.5223456112 1.6929874055 0.4667459447 0 2.3991756482 -1.0757322326 1.2637240501 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:.1024,1.0051,-.8802;1.2812,1.4541,.0952;.2809,1.3029,-1.7793;-1.4504,1.1473,-.5501;.252,-.5516,-.773;1.7119,-1.3778,.6365;-2.4067,-1.6143,.1419;-1.4676,-1.7338,-.105;2.0466,1.6638,.7277;1.6484,2.1485,1.4601;-2.5387,-.6507,.0257;2.3604,-.1012,1.1724;.3185,-1.554,-.5783;.5568,-1.9719,-1.4143;-2.4416,1.1592,-.3323;-2.5223,1.693,.4667;2.3992,-1.0757,1.2637; 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/ CONF14 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 30 278.2989512454 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) -0.0133783147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.594494 0.000000 0.963856 2.130044 0.000000 1.593801 2.823473 2.128951 0.000000 1.567520 2.415756 2.110078 2.415304 0.000000 3.250984 2.915172 3.881977 4.217099 2.191065 0.000000 3.768486 4.797701 4.407293 3.003317 3.005799 4.154891 0.000000 3.250714 4.214088 3.883512 2.915279 2.191035 3.284157 0.978321 0.000000 2.607480 1.014838 3.087549 3.758768 3.221941 3.061350 5.560670 4.958490 0.000000 3.028896 1.574834 3.616485 3.826960 3.771897 3.621740 5.686798 5.218304 0.964334 0.000000 3.246216 4.361985 3.876220 2.179211 2.904428 4.355372 0.979520 1.528852 5.184102 5.236843 0.000000 3.245792 2.178049 3.874005 4.364330 2.903941 1.528884 5.106493 4.353218 1.847009 2.377111 5.061406 0.000000 2.585850 3.229358 3.099244 3.228984 1.023282 1.856938 2.819377 1.856459 3.878916 4.430755 3.056855 3.056896 0.000000 3.058485 3.813249 3.306562 3.808497 1.587917 2.427579 3.366257 2.422603 4.475081 5.141162 3.660781 3.666562 0.964589 0.000000 2.606900 3.758862 3.086533 1.014977 3.221258 4.962534 2.814038 3.061032 4.639199 4.573756 1.847599 5.187658 3.878173 4.468238 0.000000 3.029307 3.829124 3.613227 1.575132 3.777822 5.233287 3.325242 3.630718 4.576478 4.311502 2.384897 5.249560 4.439052 5.143038 0.964312 0.000000 3.768443 3.002567 4.405070 4.801118 3.005587 0.978274 4.964356 4.154330 2.813677 3.316284 5.108426 0.979588 2.819722 3.371869 5.565577 5.702837 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:.0011,1.0982,.8465;-1.4099,1.3551,.1497;.0007,1.4529,1.7428;1.4135,1.3525,.1534;-.0004,-.4691,.8719;-1.6449,-1.5396,-.103;2.4791,-1.3593,-.5753;1.6392,-1.5423,-.1081;-2.3171,1.4407,-.297;-2.1504,1.8964,-1.1304;2.5296,-.3813,-.5519;-2.5318,-.3765,-.548;-.0012,-1.4862,.7593;.0033,-1.8524,1.6516;2.3221,1.436,-.2913;2.1611,1.906,-1.1178;-2.4852,-1.3547,-.5685; 2.0606583 1.1368278 0.8386744 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= 3.11D-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 -458.405233384659 -458.416540452747 -0.011307068088 -458.416596335884 -0.000055883138 -458.416607996264 -0.000011660379 -458.416614736861 -0.000006740597 -458.416614779642 -0.000000042781 -458.416614790500 -0.000000010858 -458.416614790788 -0.000000000288 -458.416614790868 -0.000000000081 -458.416614791 9 4.568024227146e+02 -1.652010064284e+03 4.584987019162e+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. PT394.200S Tue Jul 18 13:24:04 2023 -19.10815 -19.10385 -19.10378 -19.09900 -19.09900 -19.05718 -1.00113 -0.99276 -0.98856 -0.97994 -0.97835 -0.91060 -0.51883 -0.51498 -0.51017 -0.50584 -0.50063 -0.42019 -0.40192 -0.39832 -0.38424 -0.38299 -0.36080 -0.31202 -0.30897 -0.30700 -0.30345 -0.30226 -0.26798 -0.26721 0.01642 0.05794 0.06000 0.07986 0.09933 0.10790 0.11176 0.12593 0.12657 0.14885 0.15581 0.16427 0.16827 0.16904 0.17624 0.19229 0.20949 0.21492 0.21736 0.23339 0.23941 0.24397 0.24688 0.26164 0.26849 0.27067 0.27981 0.30384 0.31040 0.32639 0.32750 0.34254 0.37138 0.42146 0.45924 0.47097 0.49013 0.50095 0.50929 0.53272 0.53583 0.54845 0.56476 0.57077 0.57432 0.60483 0.61292 0.64730 0.65021 0.68058 0.69174 0.72097 0.72228 0.72763 0.75440 0.76197 0.77703 0.78842 0.80351 0.80741 0.82223 0.83990 0.85581 0.85883 0.87171 0.88493 0.91073 0.92162 0.92932 0.93340 0.93823 0.94773 0.96705 0.97502 1.00003 1.00897 1.01996 1.03150 1.03433 1.05244 1.05806 1.06302 1.08075 1.08891 1.09130 1.09544 1.11081 1.12296 1.14960 1.17105 1.18048 1.18081 1.19917 1.21519 1.26336 1.26652 1.29063 1.31911 1.32193 1.34498 1.36261 1.39475 1.39952 1.42461 1.45357 1.46462 1.47387 1.48336 1.52588 1.53930 1.55454 1.56872 1.58525 1.59631 1.61480 1.62637 1.63717 1.67060 1.71550 1.72516 1.75330 1.87812 1.87829 1.91573 1.96736 2.03363 2.15019 2.18180 2.25423 2.28311 2.29607 2.39843 2.42252 2.72039 2.72256 2.73007 2.74039 2.76033 2.76774 2.80081 2.86427 2.87135 2.90082 2.94877 3.06815 3.07921 3.12235 3.17187 3.18300 3.20524 3.23662 3.24586 3.26462 3.27610 3.28994 3.31314 3.31621 3.32080 3.40055 3.41599 3.43237 3.43786 3.44084 3.46454 3.47112 3.48083 3.50862 3.51515 3.52037 3.58169 3.58380 3.64641 3.69956 3.74323 3.77065 3.91324 3.92915 3.97654 4.00547 4.01363 4.03046 4.03240 4.09473 4.10120 4.12694 4.13342 4.17887 4.19251 4.19837 4.21518 4.22317 4.27261 4.35019 4.35560 4.36676 4.39796 4.66249 4.67569 4.67962 4.74165 4.74670 4.80087 4.86151 4.91739 4.93788 4.94723 4.95134 5.01091 5.01135 5.01765 5.02347 5.05499 5.06483 5.09832 5.14745 5.15367 5.19320 5.20528 5.20615 5.24044 5.25679 5.26816 5.31027 5.31277 5.31823 5.33760 5.33939 5.35042 5.37248 5.38768 5.40375 5.40755 5.42911 5.45863 5.46030 5.46739 5.46967 5.53448 5.55418 5.57970 5.59262 5.59601 5.60085 5.60531 5.60754 5.61277 5.64571 5.69175 5.72314 5.73565 5.74661 5.83088 5.90715 5.92967 5.94554 5.98235 6.84570 6.87457 6.88567 6.97912 6.99360 7.01074 7.03866 7.06247 7.07602 7.10610 7.14302 14.34038 14.34631 14.35446 14.35968 14.36531 14.37389 14.38303 14.39713 14.40532 14.41778 14.41932 14.47063 14.47661 14.48087 14.49527 14.50362 14.50685 14.56116 14.56415 14.64247 14.64934 14.67321 14.67851 14.70073 14.94749 15.02591 15.03974 15.04233 15.10122 15.10387 50.02822 50.03308 50.03415 50.04413 50.06560 50.12121 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 -1.229145 0.575640 0.264505 0.575528 0.620561 0.427797 -0.864346 0.428412 -0.870193 0.281126 0.430429 0.431093 -0.894098 0.276253 -0.870412 0.281285 -0.864434 -1.00000 0.0220 3.5637 1.8475 4.0142 -85.0501 -52.7004 -35.8908 0.0717 0.0269 -12.9520 -27.1697 5.1801 21.9897 0.0717 0.0269 -12.9520 0.3018 12.4470 12.9430 0.3065 29.2230 5.3383 -0.1022 11.8136 3.8326 -0.1820 -1362.6814 -533.1790 -117.1869 0.1690 -0.2608 1.1077 -56.2962 0.3198 -29.9007 -368.6537 -191.1454 -81.0269 -61.7765 -0.0923 -0.0617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF14water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4166148 RMSD=5.250e-09 Dipole=0.0350018,1.3464119,-0.8247043 Quadrupole=-17.5793936,4.76378,12.8156136,-5.0291057,-8.7727664,9.3579266 PG=C01 [X(H11O6)] 0 0.1024158475 1.0050970178 -0.8801530479 0 1.2812121684 1.4540974332 0.0951668753 0 0.2809431828 1.302852614 -1.779312483 0 -1.4503502561 1.1472763854 -0.5501448659 0 0.2519643616 -0.5515902722 -0.7730168818 0 1.7118811007 -1.3778100936 0.6365119936 0 -2.4066772481 -1.6143255339 0.1418846949 0 -1.4675967163 -1.7337713664 -0.105039642 0 2.0465934135 1.663820449 0.7277051783 0 1.6483561411 2.1484618086 1.4601456433 0 -2.5387130199 -0.6507210903 0.0257286355 0 2.3603672282 -0.1011825054 1.1723986422 0 0.3185057637 -1.5539635438 -0.578269805 0 0.5567740954 -1.9719066377 -1.4143217445 0 -2.4416047717 1.1592497459 -0.3323177152 0 -2.5223456112 1.6929874055 0.4667459447 0 2.3991756482 -1.0757322326 1.2637240501