Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization acidity/ CONF9 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:-.5109,-.1024,-1.1885;1.0035,.3315,-.9154;-.8983,-.0908,-2.0682;-.803,1.5033,-.6538;.0847,-1.6867,-1.1312;-.1988,.0683,1.8081;-1.6723,-.8311,.9959;-1.3569,-1.734,1.0974;1.909,.6016,-.58;1.8931,1.5621,-.6159;-1.321,-.5552,.0946;1.1454,.5433,1.2646;.4521,-2.6034,-1.0528;1.2973,-2.4717,-.6159;-.9151,2.3988,-.25;-.5438,2.2822,.6292;.6203,.5184,2.0796; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187250/Gau-7934.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187250/" 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/ CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 12 17 14 16 1.5988 0.9612 1.7175 1.6935 1.5835 1.0027 0.9887 0.9907 1.9079 0.9733 0.9618 1.0059 0.9614 1.9973 0.9698 0.9605 0.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 6 6 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 12 12 14 16 12 122.3291 81.614 85.1253 115.0697 101.8344 100.6037 122.601 157.507 85.8732 83.395 98.2995 88.9913 103.7376 103.9839 87.4647 93.2867 103.6217 102.7064 103.4734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 1 9 1 1 1 7 1 9 2 4 5 6 11 12 2 4 5 6 11 12 9 15 13 17 7 17 9 15 13 17 7 17 6 6 8 2 12 4 6 6 8 2 12 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.282 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 173.6937 178.4145 170.7713 169.9082 170.243 180.3197 177.8165 182.4249 181.2948 183.1151 176.5639 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 2 2 3 3 4 4 5 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 8 11 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 6 8 6 8 6 8 6 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 12 12 6 6 16.3926 -80.6704 -164.397 98.5399 -62.8869 -159.9499 98.111 1.0479 75.3607 166.6018 -22.2945 68.9466 175.0505 -93.7084 -103.9407 -12.6996 17.4527 139.3734 -36.6105 -98.7129 -61.5652 177.3526 -6.5496 55.04 85.1841 -18.1474 12.0281 115.7808 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 304 204 290.5453352672 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= 3.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00105 0.00337 0.00380 0.00401 0.00794 0.01054 0.01292 0.01377 0.01627 0.01734 0.01952 0.02103 0.02467 0.02642 0.02993 0.03359 0.04134 0.04667 0.05305 0.06223 0.06686 0.06861 0.07493 0.08220 0.09108 0.09234 0.09444 0.09805 0.09854 0.11407 0.12705 0.15252 0.16254 0.43358 0.46035 0.46850 0.50037 0.51088 0.51339 0.54704 0.55087 0.55109 0.55297 0.56194 -5.04698161e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.12711 1.82085 3.25534 3.20016 3.10908 1.89204 1.88002 1.88583 3.55243 1.84969 1.82287 1.89478 1.82269 3.57611 1.84862 1.82186 1.82978 2.19117 1.42906 1.42534 1.91612 1.83917 1.79651 2.17547 2.64750 1.43422 1.43019 1.87887 1.58079 1.82810 1.83318 1.57815 1.83157 1.82418 1.78744 1.80581 2.94559 3.03088 3.12081 2.97194 2.95449 2.97878 3.09496 3.10576 3.14652 3.08771 3.15068 3.06435 0.34070 -1.52134 -2.81903 1.60211 -1.03370 -2.89574 1.71758 -0.14445 1.01160 2.82078 -0.77939 1.02979 2.74301 -1.73099 -2.16267 -0.35349 -0.04142 2.13498 -1.01286 -1.98863 -0.97822 3.13355 -0.01412 0.97666 1.43835 -0.38720 0.41053 2.23888 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -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 -0.00061 -0.00003 0.00221 0.00285 -0.00096 0.00016 -0.00025 -0.00045 -0.00163 0.00007 0.00001 0.00019 0.00001 0.00029 0.00004 0.00001 -0.00007 -0.00158 -0.00219 -0.00076 0.00142 0.00061 0.00369 0.00021 -0.00431 0.00013 -0.00145 0.00092 0.00014 -0.00000 -0.00013 -0.00113 -0.00666 0.00003 0.00016 0.00009 0.00064 0.00024 0.00017 0.00059 -0.00041 0.00069 -0.00049 0.00006 0.00074 0.00055 -0.00041 0.00108 -0.00389 -0.00479 -0.00200 -0.00290 -0.00126 -0.00216 -0.00546 -0.00636 0.00962 0.00235 0.01035 0.00308 0.01342 0.00615 0.01112 0.00385 -0.00349 -0.00535 -0.00202 -0.00547 -0.00141 0.00081 -0.00193 0.00052 0.00381 0.00366 -0.00370 -0.00415 0.00065 0.00003 -0.00211 -0.00295 0.00102 -0.00017 0.00024 0.00046 0.00192 -0.00009 -0.00000 -0.00018 -0.00002 -0.00057 -0.00002 -0.00001 0.00009 0.00157 0.00213 0.00082 -0.00140 -0.00071 -0.00367 -0.00022 0.00439 -0.00010 0.00152 -0.00097 -0.00013 -0.00005 0.00014 0.00124 0.00673 -0.00002 -0.00020 -0.00007 -0.00079 -0.00042 -0.00016 -0.00077 0.00043 -0.00060 0.00025 -0.00017 -0.00071 -0.00051 0.00046 -0.00102 0.00384 0.00480 0.00208 0.00303 0.00127 0.00222 0.00548 0.00643 -0.00979 -0.00244 -0.01041 -0.00305 -0.01359 -0.00624 -0.01121 -0.00386 0.00362 0.00548 0.00227 0.00561 0.00146 -0.00072 0.00187 -0.00042 -0.00391 -0.00369 0.00389 0.00441 0.00004 0.00000 0.00010 -0.00010 0.00006 -0.00001 -0.00000 0.00002 0.00029 -0.00002 0.00001 0.00000 -0.00000 -0.00028 0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00006 0.00002 -0.00010 0.00002 -0.00001 0.00008 0.00003 0.00007 -0.00006 0.00001 -0.00005 0.00001 0.00011 0.00007 0.00001 -0.00004 0.00002 -0.00015 -0.00017 0.00000 -0.00017 0.00003 0.00009 -0.00024 -0.00011 0.00003 0.00003 0.00005 0.00006 -0.00005 0.00000 0.00009 0.00014 -0.00000 0.00005 0.00002 0.00007 -0.00017 -0.00009 -0.00006 0.00003 -0.00017 -0.00009 -0.00010 -0.00001 0.00013 0.00013 0.00026 0.00013 0.00005 0.00009 -0.00006 0.00010 -0.00010 -0.00003 0.00019 0.00025 3.12716 1.82085 3.25544 3.20006 3.10914 1.89203 1.88002 1.88585 3.55272 1.84967 1.82288 1.89478 1.82269 3.57583 1.84863 1.82186 1.82980 2.19116 1.42900 1.42540 1.91614 1.83907 1.79653 2.17546 2.64758 1.43424 1.43026 1.87881 1.58080 1.82805 1.83320 1.57826 1.83164 1.82419 1.78740 1.80582 2.94545 3.03070 3.12082 2.97177 2.95451 2.97887 3.09472 3.10565 3.14656 3.08775 3.15073 3.06441 0.34065 -1.52134 -2.81895 1.60225 -1.03370 -2.89569 1.71761 -0.14438 1.01143 2.82069 -0.77944 1.02982 2.74284 -1.73108 -2.16276 -0.35350 -0.04128 2.13512 -1.01261 -1.98850 -0.97817 3.13364 -0.01418 0.97676 1.43825 -0.38724 0.41072 2.23913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000325 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.391044e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 12 17 14 16 1.6548 0.9636 1.7226 1.6935 1.6453 1.0012 0.9949 0.9979 1.8799 0.9788 0.9646 1.0027 0.9645 1.8924 0.9782 0.9641 0.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 6 6 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 12 12 14 16 12 125.5447 81.879 81.6657 109.7853 105.3766 102.9327 124.6453 151.6904 82.1746 81.9439 107.6513 90.5728 104.7422 105.0336 90.4213 104.9413 104.5177 102.4125 103.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 7 1 9 1 1 1 7 1 2 4 5 6 11 12 2 4 5 6 11 9 15 13 17 7 17 9 15 13 17 7 6 6 8 2 12 4 6 6 8 2 12 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.77 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6566 178.8093 170.2799 169.2796 170.6714 177.3284 177.9472 180.2825 176.9128 180.5204 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 2 2 3 3 4 4 5 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 8 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 6 8 6 8 6 8 6 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 12 12 6 19.5206 -87.1663 -161.5188 91.7942 -59.2267 -165.9136 98.4103 -8.2766 57.9603 161.6186 -44.6555 59.0028 157.1631 -99.1786 -123.9118 -20.2535 -2.3729 122.3255 -58.0328 -113.9401 -56.048 179.5392 -0.8088 55.9586 82.4115 -22.185 23.5214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0155262062 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:-.5109,-.1024,-1.1885;1.0035,.3315,-.9154;-.8983,-.0908,-2.0682;-.803,1.5033,-.6538;.0847,-1.6867,-1.1312;-.1988,.0683,1.8081;-1.6723,-.8311,.9959;-1.3569,-1.734,1.0974;1.909,.6015,-.58;1.8931,1.5621,-.6159;-1.321,-.5552,.0946;1.1454,.5433,1.2646;.4521,-2.6034,-1.0528;1.2973,-2.4717,-.6159;-.9151,2.3988,-.2499;-.5438,2.2822,.6292;.6203,.5184,2.0796; 0.000000 1.598822 0.000000 0.961222 2.263606 0.000000 1.717459 2.169093 2.133247 0.000000 1.693494 2.228001 2.095461 3.345457 0.000000 3.017658 2.988632 3.942065 2.912900 3.435099 0.000000 2.579057 3.487758 3.245852 2.987721 2.888523 1.907865 0.000000 2.933127 3.726792 3.595997 3.722038 2.654616 2.257154 0.961794 0.000000 2.592675 1.002720 3.251925 2.858992 2.977963 3.229550 4.166756 4.351398 0.000000 2.979598 1.547770 3.554324 2.697065 3.753797 3.533156 4.586698 4.935844 0.961379 0.000000 1.583549 2.685037 2.252064 2.250747 2.181428 2.141093 1.005933 1.548053 3.496590 3.913887 0.000000 3.029530 2.194842 3.960544 2.897939 3.440622 1.525675 3.146507 3.387532 1.997263 2.265718 2.942554 0.000000 2.683400 2.989417 3.027804 4.312716 0.990695 3.968167 3.442557 2.941347 3.552173 4.429344 2.941976 3.968955 0.000000 3.034955 2.834467 3.549401 4.495947 1.533683 3.816511 3.756048 3.244088 3.133792 4.077636 3.321588 3.556650 0.960475 0.000000 2.701922 2.897806 3.082905 0.988702 4.297365 3.190531 3.543669 4.369263 3.363714 2.952963 3.001604 3.159450 5.247433 5.361932 0.000000 2.998664 2.930049 3.610115 1.523170 4.387100 2.531828 3.331808 4.124398 3.209863 2.829750 2.990177 2.506180 5.262174 5.247870 0.961430 0.000000 3.513707 3.025217 4.458888 3.235375 3.931792 0.973274 2.872621 3.153980 2.956561 3.158382 2.976901 0.969831 4.425612 4.082286 3.364573 2.563229 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:-.4131,-.2709,-1.1769;-.053,-1.3915,-.0948;-.6435,-.488,-2.0845;1.2987,-.1627,-1.2643;-1.946,-.2737,-.457;.6611,1.187,1.237;-.3119,2.0864,-.1357;-1.1617,2.1434,.311;.2263,-1.9642,.6794;1.1244,-2.2285,.4608;-.3656,1.2186,-.6416;.8188,-.2887,1.5908;-2.8207,-.2665,.0079;-2.6349,-.6969,.8462;2.282,-.08,-1.2017;2.4145,.1771,-.2848;1.0983,.5956,1.8745; 1.8324203 1.3347561 1.2250647 -19.10603 -19.10406 -19.10389 -19.10323 -19.10249 -19.06041 -1.00450 -0.99327 -0.99237 -0.99057 -0.98603 -0.91599 -0.51889 -0.51517 -0.51376 -0.51231 -0.50291 -0.42465 -0.40164 -0.39557 -0.38947 -0.38206 -0.36321 -0.31098 -0.30930 -0.30837 -0.30690 -0.30506 -0.27239 -0.27048 0.01404 0.05669 0.06510 0.07295 0.09560 0.10518 0.12331 0.12807 0.13709 0.15342 0.16243 0.16864 0.17241 0.17577 0.18684 0.19649 0.20301 0.20990 0.22217 0.23283 0.23996 0.24214 0.25385 0.25979 0.27164 0.27595 0.30857 0.32315 0.32792 0.33213 0.35507 0.35743 0.41870 0.45162 0.47545 0.52610 0.54033 0.54719 0.56529 0.57477 0.58890 0.61504 0.62561 0.63091 0.64289 0.64955 0.94258 0.95018 0.96349 0.96918 0.98388 0.99917 1.01104 1.02199 1.03772 1.04767 1.05848 1.07127 1.07749 1.09368 1.10729 1.11628 1.16531 1.22010 1.22922 1.24154 1.28507 1.29420 1.31551 1.32532 1.32769 1.34519 1.37608 1.38440 1.41058 1.45108 1.47675 1.50009 1.51419 1.52154 1.54933 1.55089 1.57859 1.60760 1.61470 1.64668 1.68602 1.72460 1.73398 1.74281 1.78652 1.81490 1.88707 2.05552 2.06764 2.08729 2.10002 2.11449 2.25551 2.31660 2.35310 2.47653 2.49633 2.50135 2.57508 2.62034 2.62530 2.66115 2.71456 2.73944 2.74716 2.77744 2.79342 2.85791 2.90715 3.09044 3.10551 3.10974 3.12313 3.13002 3.14170 3.14692 3.15249 3.15651 3.16167 3.18532 3.25852 3.30977 3.32619 3.33965 3.35254 3.37367 3.39622 3.66667 3.69880 3.72644 3.76917 3.80985 3.91865 3.92646 3.94058 3.95025 3.96773 3.98037 4.96489 4.97782 4.98513 5.02930 5.05782 5.13381 5.25646 5.32984 5.35710 5.37046 5.40283 5.44254 5.60685 5.69167 5.70134 5.71071 5.73972 5.78731 49.88811 49.90716 49.91798 49.92788 49.93233 50.05068 1-A. -0.8949 -1.8598 0.2077 2.0744 -66.6225 -54.5945 -53.8116 -5.7251 0.2506 1.6290 -8.2796 3.7484 4.5312 -5.7251 0.2506 1.6290 25.3420 -8.3853 -24.9615 1.2941 -1.9147 27.0603 -30.3766 -8.2425 1.1412 -5.4049 -917.4472 -492.6206 -373.1608 -9.1245 16.7084 -36.0270 31.3853 -4.8676 -7.9176 -163.9489 -203.1088 -135.5009 -18.3823 -2.3495 -7.1173 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:-.5362,-.1033,-1.2474;1.0232,.3069,-.8756;-.9219,-.0961,-2.1304;-.8442,1.4636,-.6015;.1067,-1.6654,-1.1275;-.2402,.1705,1.8001;-1.6597,-.796,1.0355;-1.4675,-1.7348,1.1462;1.9134,.5061,-.4627;2.1142,1.412,-.7261;-1.3282,-.5746,.1154;1.1043,.6612,1.2409;.4783,-2.5871,-1.0368;1.4154,-2.453,-.8543;-.9653,2.3335,-.1341;-.5421,2.1706,.7215;.5352,.7199,2.0345; 0.000000 1.654797 0.000000 0.963553 2.349607 0.000000 1.722649 2.213706 2.185457 0.000000 1.693452 2.189464 2.127580 3.312392 0.000000 3.074089 2.962077 3.998047 2.793682 3.473013 0.000000 2.637008 3.473706 3.325172 2.907031 2.924773 1.879864 0.000000 3.042847 3.802657 3.703971 3.697734 2.766378 2.358831 0.964619 0.000000 2.643384 1.001224 3.344042 2.922400 2.902037 3.141801 4.087439 4.363616 0.000000 3.097162 1.560046 3.669378 2.961450 3.696214 3.669577 4.713873 5.122169 0.964527 0.000000 1.645256 2.699700 2.331900 2.214184 2.189457 2.139376 1.002674 1.558234 3.465556 4.062590 0.000000 3.076907 2.147434 4.005549 2.799102 3.466657 1.536543 3.131316 3.516208 1.892396 2.335100 2.951371 0.000000 2.691249 2.949335 3.059717 4.283382 0.997940 4.021056 3.474670 3.046047 3.457947 4.331983 2.939643 4.016399 0.000000 3.079641 2.787740 3.556204 4.528790 1.551678 4.082840 3.971507 3.581777 3.026198 3.929805 3.463551 3.766284 0.964086 0.000000 2.713250 2.934447 3.144816 0.994866 4.257602 2.990815 3.412285 4.294434 3.425489 3.268427 2.941195 2.995010 5.206846 5.394144 0.000000 3.007932 2.911053 3.662709 1.530176 4.307565 2.292385 3.185728 4.036013 3.194106 3.118741 2.919163 2.293188 5.173906 5.262415 0.968276 0.000000 3.549175 2.979422 4.487226 3.066668 3.983927 0.978815 2.848497 3.290234 2.860255 3.254627 2.971666 0.978245 4.513608 4.380306 3.091550 2.233656 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:-.5236,-.0612,-1.2493;-.2334,-1.3565,-.2612;-.8144,-.1104,-2.1666;1.1976,-.0375,-1.3163;-1.9826,-.0459,-.3896;.9027,.8874,1.3033;-.0686,2.0795,.2219;-.9012,2.2692,.6705;-.0189,-1.9998,.4754;.6649,-2.5757,.1134;-.2863,1.3382,-.4172;.9239,-.6458,1.4022;-2.8343,-.022,.1299;-2.7779,-.7811,.7215;2.1893,-.0206,-1.2394;2.3229,.036,-.282;1.3791,.1518,1.7392; 1.9060063 1.3419116 1.2225477 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= 4.16D-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 -3.52066518e-01 -7.31720600e-01 8.17015845e-02 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 -0.001274181 0.000347741 -0.002307163 -0.001636710 -0.000806943 -0.000403650 -0.001054958 0.000087336 -0.002666607 0.000451771 -0.004388577 -0.001350475 -0.001956363 0.004432337 0.000199187 -0.003819034 -0.001740217 -0.001203588 -0.001313939 0.001817535 0.002850354 -0.000087954 -0.003218278 0.000912106 0.002850544 -0.001786826 0.002208338 0.001088901 0.003365139 -0.000279067 0.000603728 0.000387043 -0.001025554 0.002680693 0.000351815 -0.004378023 -0.000981378 -0.004481705 -0.001298372 0.003829411 -0.000590613 0.001772301 -0.002068263 0.004363894 -0.001755297 0.001686786 0.000165140 0.004441884 0.001000947 0.001695178 0.004283626 0.004481705 0.002326110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400590968179 -458.400623059284 -0.000032091105 -458.400623137486 -0.000000078202 -458.400623412817 -0.000000275331 -458.400623433491 -0.000000020674 -458.400623433781 -0.000000000291 -458.400623434047 -0.000000000266 -458.400623434 7 4.568308283219e+02 -1.677599160710e+03 4.710745534034e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4532.100S Tue Jul 18 13:17:25 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 -1.147481 0.418628 0.290817 0.419277 0.430956 0.377320 -0.773011 0.310921 -0.758890 0.303027 0.422199 0.359718 -0.755022 0.304333 -0.747368 0.300411 -0.755834 -1.00000 -19.10939 -19.10832 -19.10452 -19.10316 -19.09956 -19.05926 -1.00467 -0.99446 -0.98995 -0.98626 -0.98405 -0.91189 -0.52332 -0.51859 -0.51145 -0.50931 -0.49975 -0.42073 -0.40039 -0.39687 -0.38852 -0.38016 -0.36424 -0.31289 -0.31051 -0.30690 -0.30657 -0.30345 -0.26975 -0.26964 0.01565 0.05960 0.06351 0.07339 0.09524 0.10605 0.12390 0.12910 0.13528 0.15262 0.16426 0.16835 0.17427 0.18029 0.18367 0.20127 0.20538 0.21410 0.22384 0.22818 0.23980 0.24745 0.24901 0.25691 0.26886 0.27867 0.30125 0.30717 0.31481 0.32779 0.34045 0.37783 0.41579 0.44140 0.47564 0.52800 0.53499 0.54329 0.55834 0.56134 0.57914 0.60031 0.61675 0.62065 0.63902 0.65543 0.95390 0.96049 0.96372 0.96854 0.99376 0.99749 1.00574 1.02598 1.03452 1.04235 1.05512 1.07013 1.08019 1.10297 1.10991 1.11639 1.15431 1.21577 1.23594 1.24254 1.27144 1.29201 1.30941 1.32219 1.33052 1.36652 1.37927 1.39634 1.43730 1.44174 1.46887 1.49029 1.52783 1.53413 1.54837 1.56467 1.58308 1.59615 1.62072 1.65487 1.67852 1.72703 1.74786 1.76415 1.78014 1.81564 1.88995 2.04346 2.05826 2.08327 2.09176 2.14592 2.24726 2.30269 2.34231 2.48043 2.49808 2.53581 2.56634 2.60054 2.61658 2.66260 2.71299 2.72966 2.76294 2.77205 2.79224 2.84946 2.87491 3.08174 3.09156 3.10487 3.11377 3.12208 3.13657 3.13932 3.14302 3.15239 3.15991 3.18507 3.23267 3.29682 3.31355 3.32504 3.33711 3.34079 3.40437 3.68514 3.70884 3.71777 3.75338 3.79060 3.90688 3.91741 3.93111 3.93984 3.95842 3.96950 4.96850 4.98094 5.00739 5.02630 5.05298 5.12584 5.23633 5.33509 5.35103 5.36288 5.39306 5.44283 5.61276 5.67548 5.67945 5.69866 5.71243 5.75537 49.88657 49.89509 49.90545 49.91954 49.93762 50.04818 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 -1.140872 0.396487 0.299039 0.403978 0.415230 0.381970 -0.762605 0.315117 -0.751784 0.306709 0.405986 0.389357 -0.752345 0.306615 -0.744756 0.302859 -0.770987 -1.00000 -8.43340335e-01 -1.07178368e+00 -6.56847763e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1436 -2.7242 -0.1670 3.4704 -69.5283 -47.5933 -53.0448 -3.9050 0.6821 2.5407 -12.8062 9.1288 3.6773 -3.9050 0.6821 2.5407 15.7720 -19.3823 -20.2271 -1.1054 -11.4023 17.7389 -31.7025 0.2297 1.7771 -0.9949 -922.5136 -420.2943 -345.5076 27.5097 15.5328 -50.7275 25.8862 -2.3468 1.0558 -164.4443 -212.4277 -120.7962 -11.7876 -2.0902 -2.6592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006234 7.107E-9 8.813E-6 2.9288878,-5.0592375,2.1303497,5.2127907,-0.4043317,-6.1364721 C01 [X(H11O6)] 0.9971961 -0.3955026 -0.844651 0.000010699 -0.000020745 -0.000003280 0.000006527 0.000012256 0.000000501 0.000007301 0.000016950 -0.000004232 -0.000002151 0.000018079 0.000000919 0.000003629 0.000006926 -0.000005517 0.000002609 0.000002761 0.000005943 -0.000016382 -0.000002809 -0.000013048 -0.000002484 -0.000006284 -0.000013363 -0.000004485 -0.000002135 0.000025186 0.000001787 0.000002679 0.000012774 -0.000001179 -0.000003947 -0.000006976 0.000001641 -0.000003830 -0.000002629 0.000004524 0.000001432 -0.000007066 0.000004676 0.000002666 -0.000001359 0.000005108 -0.000009494 0.000004531 -0.000004810 -0.000000586 0.000001439 -0.000017010 -0.000013920 0.000006177 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:-.5362,-.1033,-1.2474;1.0232,.3069,-.8756;-.9219,-.0961,-2.1304;-.8442,1.4636,-.6015;.1067,-1.6654,-1.1275;-.2402,.1705,1.8001;-1.6597,-.796,1.0355;-1.4675,-1.7348,1.1462;1.9134,.5061,-.4627;2.1142,1.412,-.7261;-1.3282,-.5746,.1154;1.1043,.6612,1.2409;.4783,-2.5871,-1.0368;1.4154,-2.453,-.8543;-.9653,2.3335,-.1341;-.5421,2.1706,.7215;.5352,.7199,2.0345; Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization acidity/ CONF9 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:-.5362,-.1033,-1.2474;1.0232,.3069,-.8756;-.9219,-.0961,-2.1304;-.8442,1.4636,-.6015;.1067,-1.6654,-1.1275;-.2402,.1705,1.8001;-1.6597,-.796,1.0355;-1.4675,-1.7348,1.1462;1.9134,.5061,-.4627;2.1142,1.412,-.7261;-1.3282,-.5746,.1154;1.1043,.6612,1.2409;.4783,-2.5871,-1.0368;1.4154,-2.453,-.8543;-.9653,2.3335,-.1341;-.5421,2.1706,.7215;.5352,.7199,2.0345; Optimization acidity/ CONF9 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/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 12 17 14 16 1.6548 0.9636 1.7226 1.6935 1.6453 1.0012 0.9949 0.9979 1.8799 0.9788 0.9646 1.0027 0.9645 1.8924 0.9782 0.9641 0.9683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 6 6 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 12 12 14 16 12 125.5447 81.879 81.6657 109.7853 105.3766 102.9327 124.6453 151.6904 82.1746 81.9439 107.6513 90.5728 104.7422 105.0336 90.4213 104.9413 104.5177 102.4125 103.4651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 1 9 1 1 1 7 1 9 2 4 5 6 11 12 2 4 5 6 11 12 9 15 13 17 7 17 9 15 13 17 7 17 6 6 8 2 12 4 6 6 8 2 12 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.77 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6566 178.8093 170.2799 169.2796 170.6714 177.3284 177.9472 180.2825 176.9128 180.5204 175.5743 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 2 2 3 3 4 4 5 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 8 11 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 6 8 6 8 6 8 6 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 12 12 6 6 19.5206 -87.1663 -161.5188 91.7942 -59.2267 -165.9136 98.4103 -8.2766 57.9603 161.6186 -44.6555 59.0028 157.1631 -99.1786 -123.9118 -20.2535 -2.3729 122.3255 -58.0328 -113.9401 -56.048 179.5392 -0.8088 55.9586 82.4115 -22.185 23.5214 128.2784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00065 0.00138 0.00170 0.00197 0.00227 0.00386 0.00594 0.00682 0.00708 0.00782 0.00825 0.00902 0.01259 0.01339 0.01502 0.01625 0.01717 0.01824 0.01935 0.02014 0.02347 0.02511 0.02576 0.02832 0.02932 0.03294 0.04141 0.07496 0.07764 0.08849 0.09282 0.12982 0.14719 0.39164 0.39578 0.41685 0.43164 0.45952 0.46548 0.50931 0.52777 0.52802 0.52875 0.53002 Angle between quadratic step and forces= 57.44 degrees. 1 2 0.00038037 0.00000017 0.00000022 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.12711 1.82085 3.25534 3.20016 3.10908 1.89204 1.88002 1.88583 3.55243 1.84969 1.82287 1.89478 1.82269 3.57611 1.84862 1.82186 1.82978 2.19117 1.42906 1.42534 1.91612 1.83917 1.79651 2.17547 2.64750 1.43422 1.43019 1.87887 1.58079 1.82810 1.83318 1.57815 1.83157 1.82418 1.78744 1.80581 2.94559 3.03088 3.12081 2.97194 2.95449 2.97878 3.09496 3.10576 3.14652 3.08771 3.15068 3.06435 0.34070 -1.52134 -2.81903 1.60211 -1.03370 -2.89574 1.71758 -0.14445 1.01160 2.82078 -0.77939 1.02979 2.74301 -1.73099 -2.16267 -0.35349 -0.04142 2.13498 -1.01286 -1.98863 -0.97822 3.13355 -0.01412 0.97666 1.43835 -0.38720 0.41053 2.23888 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00088 -0.00064 0.00013 0.00002 -0.00010 0.00007 0.00117 -0.00007 0.00001 -0.00002 0.00000 -0.00143 0.00007 0.00000 -0.00001 -0.00011 -0.00049 0.00054 -0.00003 -0.00116 0.00081 0.00020 0.00035 -0.00014 0.00047 -0.00045 -0.00010 -0.00004 -0.00000 0.00045 0.00043 0.00002 0.00003 0.00002 -0.00019 0.00001 -0.00011 -0.00016 0.00012 0.00020 -0.00036 -0.00001 0.00010 0.00020 0.00013 0.00001 -0.00049 -0.00002 0.00161 0.00208 0.00006 0.00053 0.00022 0.00069 -0.00230 -0.00174 -0.00046 0.00011 -0.00089 -0.00032 -0.00022 0.00035 -0.00001 -0.00003 0.00046 0.00023 0.00013 0.00039 -0.00014 0.00025 0.00025 0.00036 -0.00019 -0.00005 -0.00006 0.00000 0.00088 -0.00064 0.00013 0.00002 -0.00010 0.00007 0.00117 -0.00007 0.00001 -0.00002 0.00000 -0.00143 0.00007 0.00000 -0.00001 -0.00011 -0.00049 0.00054 -0.00003 -0.00116 0.00081 0.00019 0.00035 -0.00014 0.00047 -0.00045 -0.00010 -0.00004 -0.00000 0.00045 0.00043 0.00002 0.00003 0.00002 -0.00019 0.00001 -0.00011 -0.00016 0.00012 0.00020 -0.00036 -0.00001 0.00010 0.00020 0.00013 0.00001 -0.00049 -0.00002 0.00161 0.00208 0.00006 0.00053 0.00022 0.00069 -0.00230 -0.00174 -0.00046 0.00011 -0.00089 -0.00032 -0.00022 0.00035 -0.00001 -0.00003 0.00046 0.00023 0.00013 0.00039 -0.00014 0.00025 0.00025 0.00036 -0.00019 -0.00005 3.12705 1.82085 3.25622 3.19952 3.10921 1.89206 1.87993 1.88591 3.55360 1.84962 1.82287 1.89476 1.82269 3.57468 1.84868 1.82186 1.82977 2.19106 1.42857 1.42588 1.91609 1.83801 1.79733 2.17567 2.64785 1.43408 1.43066 1.87842 1.58070 1.82806 1.83318 1.57860 1.83200 1.82419 1.78746 1.80582 2.94540 3.03089 3.12070 2.97178 2.95460 2.97898 3.09461 3.10575 3.14662 3.08791 3.15081 3.06436 0.34021 -1.52136 -2.81743 1.60419 -1.03365 -2.89521 1.71781 -0.14376 1.00929 2.81904 -0.77985 1.02990 2.74213 -1.73131 -2.16289 -0.35314 -0.04142 2.13495 -1.01241 -1.98840 -0.97809 3.13394 -0.01425 0.97691 1.43861 -0.38685 0.41033 2.23883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001143 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.511738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 12 17 14 16 1.6548 0.9636 1.7226 1.6935 1.6453 1.0012 0.9949 0.9979 1.8799 0.9788 0.9646 1.0027 0.9645 1.8924 0.9782 0.9641 0.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 6 6 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 12 12 14 16 12 125.5447 81.879 81.6657 109.7853 105.3766 102.9327 124.6453 151.6904 82.1746 81.9439 107.6513 90.5728 104.7422 105.0336 90.4213 104.9413 104.5177 102.4125 103.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 7 1 9 1 1 1 7 1 2 4 5 6 11 12 2 4 5 6 11 9 15 13 17 7 17 9 15 13 17 7 6 6 8 2 12 4 6 6 8 2 12 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.77 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6566 178.8093 170.2799 169.2796 170.6714 177.3284 177.9472 180.2825 176.9128 180.5204 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 2 2 3 3 4 4 5 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 8 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 6 8 6 8 6 8 6 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 12 12 6 19.5206 -87.1663 -161.5188 91.7942 -59.2267 -165.9136 98.4103 -8.2766 57.9603 161.6186 -44.6555 59.0028 157.1631 -99.1786 -123.9118 -20.2535 -2.3729 122.3255 -58.0328 -113.9401 -56.048 179.5392 -0.8088 55.9586 82.4115 -22.185 23.5214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.3024876555 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) -0.0154880313 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.654797 0.000000 0.963553 2.349607 0.000000 1.722649 2.213706 2.185457 0.000000 1.693452 2.189464 2.127580 3.312392 0.000000 3.074089 2.962077 3.998047 2.793682 3.473013 0.000000 2.637008 3.473706 3.325172 2.907031 2.924773 1.879864 0.000000 3.042847 3.802657 3.703971 3.697734 2.766378 2.358831 0.964619 0.000000 2.643384 1.001224 3.344042 2.922400 2.902037 3.141801 4.087439 4.363616 0.000000 3.097162 1.560046 3.669378 2.961450 3.696214 3.669577 4.713873 5.122169 0.964527 0.000000 1.645256 2.699700 2.331900 2.214184 2.189457 2.139376 1.002674 1.558234 3.465556 4.062590 0.000000 3.076907 2.147434 4.005549 2.799102 3.466657 1.536543 3.131316 3.516208 1.892396 2.335100 2.951371 0.000000 2.691249 2.949335 3.059717 4.283382 0.997940 4.021056 3.474670 3.046047 3.457947 4.331983 2.939643 4.016399 0.000000 3.079641 2.787740 3.556204 4.528790 1.551678 4.082840 3.971507 3.581777 3.026198 3.929805 3.463551 3.766284 0.964086 0.000000 2.713250 2.934447 3.144816 0.994866 4.257602 2.990815 3.412285 4.294434 3.425489 3.268427 2.941195 2.995010 5.206846 5.394144 0.000000 3.007932 2.911053 3.662709 1.530176 4.307565 2.292385 3.185728 4.036013 3.194106 3.118741 2.919163 2.293188 5.173906 5.262415 0.968276 0.000000 3.549175 2.979422 4.487226 3.066668 3.983927 0.978815 2.848497 3.290234 2.860255 3.254627 2.971666 0.978245 4.513608 4.380306 3.091550 2.233656 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:-.5236,-.0612,-1.2493;-.2334,-1.3565,-.2612;-.8144,-.1104,-2.1666;1.1976,-.0375,-1.3163;-1.9826,-.0459,-.3896;.9027,.8874,1.3033;-.0686,2.0795,.2219;-.9012,2.2692,.6705;-.0189,-1.9998,.4754;.6649,-2.5757,.1134;-.2863,1.3382,-.4172;.9239,-.6458,1.4022;-2.8343,-.022,.1299;-2.7779,-.7811,.7215;2.1893,-.0206,-1.2394;2.3229,.036,-.282;1.3791,.1518,1.7392; 1.9060063 1.3419116 1.2225477 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= 4.16D-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 -458.400623434052 -458.400623434 1 4.568308173350e+02 -1.677599167257e+03 4.710745709376e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. 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= 2.94D+01 1.73D+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= 1.28D+00 1.51D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.72D-02 1.78D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.59D-05 8.99D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.28D-07 5.41D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.95D-10 1.53D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.53D-13 4.49D-08. 2 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.95D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.436 -0.546 71.572 -0.598 0.151 69.799 65.154 -0.991 64.802 -0.407 -0.058 64.876 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1332.600S Tue Jul 18 13:20:13 2023 -19.10939 -19.10832 -19.10452 -19.10316 -19.09956 -19.05926 -1.00467 -0.99446 -0.98995 -0.98626 -0.98405 -0.91189 -0.52332 -0.51859 -0.51145 -0.50931 -0.49975 -0.42073 -0.40039 -0.39687 -0.38852 -0.38016 -0.36424 -0.31289 -0.31051 -0.30690 -0.30657 -0.30345 -0.26975 -0.26964 0.01565 0.05960 0.06351 0.07339 0.09524 0.10605 0.12390 0.12910 0.13528 0.15262 0.16426 0.16835 0.17427 0.18029 0.18367 0.20127 0.20538 0.21410 0.22384 0.22818 0.23980 0.24745 0.24901 0.25691 0.26886 0.27867 0.30125 0.30717 0.31481 0.32779 0.34045 0.37783 0.41579 0.44140 0.47564 0.52800 0.53499 0.54329 0.55834 0.56134 0.57914 0.60031 0.61675 0.62065 0.63902 0.65543 0.95390 0.96049 0.96372 0.96854 0.99376 0.99749 1.00574 1.02598 1.03452 1.04235 1.05512 1.07013 1.08019 1.10297 1.10991 1.11639 1.15431 1.21577 1.23594 1.24254 1.27144 1.29201 1.30941 1.32219 1.33052 1.36652 1.37927 1.39634 1.43730 1.44174 1.46887 1.49029 1.52783 1.53413 1.54837 1.56467 1.58308 1.59615 1.62072 1.65487 1.67852 1.72703 1.74786 1.76415 1.78014 1.81564 1.88995 2.04346 2.05826 2.08327 2.09176 2.14592 2.24726 2.30269 2.34231 2.48043 2.49808 2.53581 2.56634 2.60054 2.61658 2.66260 2.71299 2.72966 2.76294 2.77205 2.79224 2.84946 2.87491 3.08174 3.09156 3.10487 3.11377 3.12208 3.13657 3.13932 3.14302 3.15239 3.15991 3.18507 3.23267 3.29682 3.31355 3.32504 3.33711 3.34079 3.40437 3.68514 3.70884 3.71777 3.75338 3.79060 3.90688 3.91741 3.93112 3.93984 3.95842 3.96950 4.96850 4.98094 5.00739 5.02630 5.05298 5.12584 5.23632 5.33509 5.35103 5.36288 5.39306 5.44284 5.61276 5.67548 5.67945 5.69866 5.71243 5.75537 49.88657 49.89510 49.90545 49.91954 49.93762 50.04818 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 -1.140872 0.396487 0.299039 0.403978 0.415230 0.381970 -0.762605 0.315117 -0.751783 0.306709 0.405986 0.389357 -0.752345 0.306615 -0.744756 0.302859 -0.770986 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.841833 -0.041502 -0.048587 -0.030500 -0.037919 0.000341 -1.00000 -8.43339664e-01 -1.07178369e+00 -6.56841191e-02 7.14359834e+01 -5.46090632e-01 7.15715344e+01 -5.98348182e-01 1.50905404e-01 6.97991567e+01 -0.0014 -0.0008 -0.0005 2.4419 6.0873 17.2355 33.5422 56.9726 71.3149 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 33.4342 56.7876 71.1267 80.8071 99.6946 110.1790 134.8750 165.1616 166.8815 200.5757 236.4002 247.9915 267.8034 271.6232 280.1978 378.4356 384.2632 406.2294 483.6072 496.8984 526.5338 551.2077 569.7805 648.1354 707.4339 797.2609 844.8055 912.9379 933.0329 1614.2326 1631.0640 1641.6647 1656.5840 1674.3795 2997.4610 3029.8920 3103.3361 3227.2409 3506.1840 3542.5219 3754.1700 3831.2328 3834.3486 3834.6068 3836.9965 7.0022 6.1208 5.8776 6.7148 7.3559 6.2319 1.1091 5.8145 7.3089 6.4634 2.5770 1.1825 1.7820 2.0519 5.7283 1.1016 1.0729 1.1531 1.0707 1.0693 1.0583 1.0498 1.0391 1.0243 1.0477 1.0457 1.0362 1.0389 1.0397 1.0719 1.0695 1.0683 1.0707 1.0711 1.0734 1.0733 1.0711 1.0663 1.0493 1.0840 1.0649 1.0654 1.0655 1.0668 1.0659 0.0046 0.0116 0.0175 0.0258 0.0431 0.0446 0.0119 0.0935 0.1199 0.1532 0.0849 0.0428 0.0753 0.0892 0.2650 0.0930 0.0933 0.1121 0.1475 0.1556 0.1729 0.1879 0.1988 0.2535 0.3089 0.3916 0.4357 0.5102 0.5333 1.6457 1.6764 1.6963 1.7312 1.7692 5.6824 5.8054 6.0776 6.5430 7.6002 8.0149 8.8429 9.2137 9.2297 9.2426 9.2462 8.2559 2.3094 16.7130 1.4368 2.8025 5.9466 209.0609 23.6430 22.3667 15.6539 83.2649 153.9127 231.9180 175.1205 54.9109 204.7282 168.1083 138.2221 127.7856 160.5183 9.9038 34.6598 137.3401 20.5834 452.4257 345.8413 224.3794 230.2526 307.0034 134.2563 206.5658 136.4039 111.2014 99.0014 1803.7019 1109.0050 2832.9094 1140.8974 506.5804 1048.7188 257.6628 99.7761 89.5863 31.5196 83.9150 -0.03 -0.03 0.05 -0.03 0.05 0.15 0.02 -0.04 0.03 -0.02 0.01 0.00 -0.14 -0.00 -0.16 0.24 -0.00 0.02 -0.05 -0.11 0.19 -0.03 -0.20 0.26 -0.01 0.10 0.19 -0.14 -0.03 0.16 -0.04 -0.07 0.14 0.26 0.01 0.02 -0.24 0.02 -0.31 -0.36 0.03 -0.29 -0.02 0.03 -0.03 -0.00 0.04 -0.03 0.37 -0.00 -0.11 0.01 -0.23 -0.00 0.09 -0.16 0.00 0.01 -0.31 0.00 0.00 0.03 -0.01 0.02 0.11 0.01 -0.09 -0.08 0.01 -0.15 -0.14 -0.02 -0.18 -0.24 -0.04 0.16 -0.15 -0.00 0.19 -0.10 -0.02 -0.06 -0.15 -0.02 0.04 -0.08 -0.01 0.03 0.40 0.01 -0.14 0.50 0.16 0.00 0.19 -0.01 -0.01 0.17 -0.01 -0.04 -0.05 0.02 -0.11 -0.00 0.17 0.11 -0.04 0.03 -0.06 -0.01 0.16 -0.10 0.00 0.04 -0.15 -0.02 0.03 0.02 -0.00 0.06 0.26 0.07 -0.07 0.31 0.35 -0.10 0.26 -0.09 -0.05 0.37 0.10 -0.14 0.09 0.03 0.03 0.02 -0.01 0.05 -0.24 -0.01 -0.11 -0.38 -0.05 -0.15 -0.09 0.01 -0.10 0.05 0.00 -0.12 -0.09 0.00 0.18 -0.01 -0.11 -0.02 -0.13 -0.04 0.07 -0.01 -0.16 -0.02 -0.02 0.20 -0.02 0.01 -0.07 -0.01 0.06 -0.10 0.00 0.25 -0.06 -0.14 0.28 0.16 -0.19 -0.24 -0.01 0.14 -0.39 -0.21 0.18 0.13 -0.07 -0.08 -0.06 -0.10 0.03 0.02 -0.10 0.01 0.06 -0.10 0.01 -0.02 0.42 -0.01 -0.04 0.29 -0.00 0.00 -0.13 0.02 -0.03 0.00 -0.24 0.03 0.13 -0.01 -0.05 0.02 -0.23 -0.12 -0.02 -0.21 0.05 0.00 -0.14 0.03 -0.00 0.19 0.04 -0.22 0.12 0.03 -0.29 0.14 0.05 0.25 0.09 -0.01 0.15 0.13 0.04 -0.11 -0.00 0.03 0.02 0.19 0.11 -0.01 -0.04 0.30 0.12 0.10 -0.10 -0.04 -0.27 -0.01 -0.05 -0.29 -0.08 0.02 0.35 -0.21 -0.01 -0.20 -0.00 0.08 -0.13 -0.14 0.01 -0.22 -0.07 -0.01 0.10 -0.12 -0.00 -0.07 0.07 0.02 0.05 0.11 -0.16 -0.09 0.13 0.00 -0.13 0.12 0.13 -0.13 0.22 0.25 -0.13 0.00 -0.10 -0.12 0.06 0.02 0.05 -0.04 0.00 0.07 0.10 0.07 0.14 -0.10 -0.00 0.37 -0.36 0.01 0.41 0.13 0.02 -0.02 0.01 0.01 0.02 0.00 0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.03 -0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.05 -0.04 -0.05 0.43 0.57 0.69 0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.00 0.03 0.00 0.24 -0.08 -0.03 -0.05 0.05 0.35 0.01 -0.05 -0.28 0.00 0.20 0.04 -0.11 -0.01 -0.07 -0.09 -0.12 -0.06 -0.15 -0.09 0.02 0.24 -0.05 -0.15 0.08 -0.11 -0.03 -0.15 -0.09 0.00 -0.11 -0.09 -0.26 -0.00 0.17 -0.33 -0.09 0.07 0.33 0.00 -0.05 0.32 -0.06 -0.04 -0.04 -0.13 0.03 0.02 0.00 0.01 -0.08 -0.07 -0.09 -0.01 0.16 0.02 0.14 -0.02 -0.03 -0.11 -0.01 0.08 -0.08 0.32 -0.14 0.14 -0.28 0.12 0.16 -0.20 0.12 -0.18 -0.18 -0.16 -0.02 -0.02 -0.10 0.06 -0.22 0.04 0.06 0.35 0.11 -0.11 0.00 0.06 -0.11 0.02 0.08 0.14 0.01 -0.04 0.14 0.19 -0.05 -0.02 0.42 0.00 0.00 -0.01 -0.02 -0.06 -0.01 -0.08 0.04 -0.04 -0.03 -0.02 0.00 0.07 -0.04 -0.00 -0.00 0.36 -0.00 0.29 -0.16 0.13 -0.18 -0.15 -0.04 -0.11 -0.14 -0.13 -0.16 -0.22 -0.18 -0.24 -0.05 0.03 -0.08 0.34 0.04 0.30 -0.02 -0.00 0.01 0.01 0.02 0.04 -0.01 -0.00 -0.01 0.12 0.00 -0.03 0.31 0.02 0.36 -0.01 0.22 -0.03 0.05 -0.17 0.15 -0.05 0.69 -0.05 0.01 0.06 -0.00 -0.02 0.05 0.00 -0.08 -0.10 -0.06 -0.04 -0.10 -0.10 -0.05 -0.05 -0.16 0.08 -0.11 0.13 -0.27 -0.41 -0.05 -0.03 -0.15 -0.11 0.12 -0.10 0.04 -0.01 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 -0.02 0.01 0.02 0.04 -0.02 -0.01 -0.03 0.04 -0.01 0.15 -0.01 0.01 0.03 -0.03 -0.02 0.01 0.01 0.10 0.01 -0.01 -0.01 -0.01 -0.04 0.03 -0.18 0.11 -0.04 -0.05 0.03 0.65 0.57 0.35 0.01 -0.03 -0.03 -0.16 0.02 0.10 -0.02 0.00 0.01 -0.01 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.07 -0.00 0.02 -0.03 0.00 0.18 -0.00 -0.05 0.03 0.01 -0.02 0.03 0.05 -0.01 -0.10 -0.01 -0.06 -0.06 -0.00 0.11 -0.12 -0.01 0.15 -0.00 -0.03 0.04 -0.21 0.62 -0.62 -0.00 0.01 -0.01 0.09 0.08 0.06 0.01 -0.03 0.03 0.01 -0.01 0.02 -0.07 0.00 0.05 -0.12 -0.01 0.04 -0.08 -0.01 -0.00 -0.14 0.06 0.00 0.03 -0.01 -0.01 0.19 -0.00 -0.01 0.04 0.02 -0.03 0.06 0.00 0.03 -0.15 0.00 0.03 -0.05 -0.00 0.12 0.10 0.01 -0.14 0.02 0.02 -0.05 0.19 -0.64 0.55 0.02 0.03 -0.02 -0.17 -0.16 -0.09 0.07 -0.01 -0.05 -0.01 0.01 -0.03 -0.08 -0.01 0.04 -0.11 0.02 0.07 -0.13 0.00 0.03 -0.12 -0.06 0.03 -0.02 0.01 -0.01 0.04 0.06 0.37 -0.04 0.26 -0.07 0.13 0.12 0.34 -0.14 0.02 0.16 0.23 0.01 0.00 -0.00 -0.02 -0.01 -0.05 -0.23 -0.14 -0.11 -0.05 -0.33 -0.05 0.16 -0.12 0.06 0.29 -0.12 -0.03 -0.34 -0.09 0.01 -0.01 -0.01 0.16 0.00 -0.09 0.11 0.02 -0.07 -0.13 0.00 0.00 0.02 -0.00 -0.02 0.01 -0.01 -0.00 0.01 -0.05 0.00 -0.03 -0.08 -0.08 -0.42 0.46 0.11 0.03 -0.10 -0.12 0.09 -0.09 0.11 -0.01 0.03 0.11 0.00 0.02 -0.01 0.04 -0.03 0.09 -0.00 0.02 -0.01 0.01 -0.01 0.07 0.00 -0.07 0.09 -0.00 0.02 -0.09 0.02 -0.00 -0.02 -0.14 0.05 0.06 0.01 -0.03 0.01 -0.13 0.66 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.00 0.01 0.04 0.05 0.48 -0.25 -0.14 -0.03 -0.06 0.15 -0.10 0.09 -0.12 -0.06 -0.04 0.02 0.00 -0.01 -0.00 -0.02 -0.10 -0.01 -0.00 -0.01 0.01 0.05 0.06 -0.01 0.05 0.04 -0.07 0.09 -0.04 -0.06 -0.02 0.00 0.02 0.15 -0.05 -0.06 -0.01 -0.03 -0.00 0.14 0.72 -0.07 -0.00 -0.02 -0.01 -0.02 -0.08 0.01 0.06 -0.15 -0.17 0.52 0.62 -0.20 -0.03 -0.00 0.19 -0.09 -0.03 -0.12 0.10 0.08 0.02 -0.00 0.02 0.01 -0.01 0.02 -0.02 -0.00 0.03 -0.02 0.00 -0.10 0.19 0.05 -0.09 0.11 -0.06 0.07 -0.10 -0.01 0.01 0.02 0.06 -0.02 -0.02 -0.02 0.01 -0.00 0.20 -0.17 -0.03 -0.00 0.00 -0.01 0.01 -0.04 0.02 -0.17 0.04 0.10 -0.13 0.15 0.05 0.02 -0.06 -0.17 -0.10 0.41 -0.13 -0.05 0.04 0.11 0.01 0.02 0.01 -0.20 -0.30 -0.23 0.01 -0.01 0.01 -0.02 0.10 -0.21 0.34 -0.02 -0.06 -0.04 0.02 -0.00 -0.03 0.00 0.01 0.47 -0.13 -0.20 0.01 0.01 -0.00 -0.20 -0.06 0.03 0.00 0.00 -0.00 -0.03 0.03 0.01 0.22 -0.06 -0.14 0.12 -0.13 -0.03 0.02 -0.02 -0.15 0.09 -0.22 0.12 -0.03 0.05 0.13 0.02 0.02 0.02 -0.26 -0.38 -0.31 -0.00 0.00 -0.02 -0.01 -0.18 0.28 0.41 0.05 -0.15 -0.10 0.04 0.03 0.01 -0.01 -0.00 -0.31 0.07 0.13 0.00 0.00 -0.01 -0.19 -0.01 0.02 0.01 -0.00 -0.00 0.00 0.02 0.03 0.33 -0.11 -0.23 -0.00 -0.15 0.04 0.03 0.05 -0.25 -0.08 0.24 -0.11 0.04 0.05 0.05 -0.01 -0.02 -0.02 0.13 0.17 0.16 0.00 0.01 -0.03 -0.00 -0.29 0.44 -0.20 -0.03 0.06 -0.15 0.05 0.09 -0.02 0.01 0.01 0.31 -0.08 -0.14 0.01 -0.01 -0.01 -0.30 0.05 0.04 0.01 -0.00 0.00 0.01 0.03 -0.01 -0.06 -0.09 -0.03 -0.20 -0.17 0.06 -0.03 0.01 0.21 0.02 0.07 0.03 0.48 0.37 0.15 -0.01 -0.02 0.00 -0.05 0.01 -0.09 0.01 -0.01 0.01 -0.04 -0.07 0.01 0.03 -0.03 0.01 -0.32 0.33 -0.40 -0.00 -0.00 -0.00 0.05 -0.01 -0.02 -0.01 -0.00 0.01 0.27 0.03 -0.04 -0.01 -0.02 0.00 0.00 -0.00 -0.01 0.17 -0.10 -0.16 -0.37 -0.03 0.11 -0.05 0.03 0.33 0.03 0.19 0.05 -0.15 -0.19 -0.17 0.01 0.01 0.01 -0.08 -0.10 -0.11 -0.01 0.01 -0.02 0.08 -0.10 0.34 0.10 0.08 -0.09 0.34 -0.16 -0.04 -0.01 -0.00 -0.00 0.14 -0.04 -0.07 -0.02 0.00 0.01 0.43 -0.03 -0.06 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.06 0.06 0.03 -0.07 0.06 0.01 -0.01 -0.04 0.12 0.01 0.02 0.02 0.27 -0.07 -0.42 -0.00 0.00 0.02 -0.07 0.02 -0.11 0.02 0.01 -0.01 -0.08 -0.06 -0.07 0.04 0.05 -0.05 -0.46 -0.01 0.65 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.14 0.15 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.03 0.03 0.02 -0.07 -0.02 0.01 -0.02 0.05 0.22 0.00 0.01 0.00 -0.48 0.06 0.63 0.01 0.00 -0.02 0.07 -0.05 0.12 0.01 0.00 -0.00 -0.04 -0.03 -0.04 -0.02 -0.06 0.06 -0.32 0.05 0.31 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.25 -0.03 -0.04 0.02 -0.00 -0.03 -0.00 -0.03 -0.00 0.09 0.10 0.06 -0.01 0.04 -0.00 -0.01 0.98 -0.06 0.00 0.00 0.01 0.04 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.04 -0.04 -0.00 -0.01 0.00 -0.01 0.02 -0.04 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.00 0.01 0.08 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.06 -0.05 -0.02 0.22 0.03 -0.09 0.00 0.00 -0.01 0.42 0.52 0.67 -0.01 0.01 0.03 -0.01 -0.01 -0.00 0.04 0.05 0.05 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.06 0.11 -0.11 -0.02 0.01 0.00 -0.01 -0.02 -0.02 -0.06 0.01 0.02 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.61 0.56 0.31 -0.02 0.06 -0.02 0.00 -0.15 0.01 0.06 0.08 0.10 0.07 0.05 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 0.02 -0.04 0.09 -0.26 0.27 0.06 0.00 -0.09 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.04 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.01 -0.25 -0.23 -0.13 0.03 -0.20 -0.01 -0.00 0.08 -0.01 0.06 0.07 0.09 0.00 -0.07 -0.11 -0.00 0.02 -0.01 -0.02 -0.01 -0.02 0.01 0.01 0.00 0.01 -0.00 0.02 0.21 -0.59 0.61 0.05 -0.07 0.10 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.35 0.25 0.32 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.17 0.45 -0.29 0.04 0.04 0.03 -0.01 -0.01 -0.00 0.05 0.08 0.06 0.02 -0.00 -0.04 0.02 -0.20 0.35 0.14 -0.00 -0.04 0.03 -0.03 0.03 0.03 -0.03 0.01 -0.39 0.10 0.17 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.19 -0.14 -0.18 -0.02 -0.01 0.01 0.02 0.00 -0.19 -0.03 0.07 -0.07 -0.01 -0.01 -0.00 -0.05 -0.02 -0.00 0.23 0.37 0.29 -0.01 0.00 0.02 -0.01 0.11 -0.18 0.68 -0.01 -0.22 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.02 0.03 -0.01 0.00 0.01 0.16 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.33 -0.21 -0.28 -0.02 -0.01 0.01 0.01 -0.02 -0.04 -0.15 0.45 -0.28 -0.09 -0.10 -0.07 0.02 0.01 0.00 -0.09 -0.15 -0.11 -0.02 0.00 0.03 -0.02 0.17 -0.30 -0.28 0.00 0.10 -0.09 0.09 -0.08 0.03 -0.03 0.01 -0.36 0.09 0.16 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.11 -0.10 -0.12 -0.02 -0.00 0.01 -0.03 0.02 0.34 -0.02 0.07 -0.05 0.37 0.40 0.28 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.07 -0.11 0.01 0.02 -0.02 0.38 -0.35 0.33 0.00 -0.00 0.00 -0.06 0.01 0.02 0.02 -0.00 -0.02 -0.26 -0.00 0.04 -0.04 -0.00 -0.03 0.00 -0.00 -0.01 0.05 0.00 -0.01 -0.04 -0.00 0.01 -0.07 0.04 0.68 -0.00 0.00 -0.01 -0.17 -0.20 -0.16 -0.01 -0.00 -0.00 0.05 0.09 0.07 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.18 -0.02 -0.04 -0.18 0.18 -0.19 0.00 -0.00 0.00 -0.01 0.00 0.00 0.04 -0.00 -0.04 -0.52 -0.00 0.08 0.02 0.00 0.02 0.00 0.00 0.00 -0.11 0.29 -0.33 0.00 0.03 0.00 -0.06 -0.01 -0.01 0.11 -0.01 -0.07 0.02 -0.04 0.02 -0.01 -0.04 -0.04 0.02 -0.02 -0.03 0.01 -0.02 0.02 0.02 -0.02 0.00 0.17 0.64 0.57 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.19 -0.51 0.58 0.00 -0.01 0.01 -0.13 -0.00 -0.02 0.41 0.00 -0.26 0.01 -0.02 0.01 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.03 -0.04 -0.03 0.03 -0.00 0.06 0.24 0.22 0.02 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.02 0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.07 0.17 -0.19 -0.00 0.00 -0.01 0.58 0.01 0.07 0.62 -0.00 -0.39 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.05 -0.16 -0.14 -0.01 -0.02 -0.00 -0.04 0.00 0.02 -0.01 -0.03 0.03 -0.04 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.19 0.21 0.01 -0.00 0.02 0.79 0.02 0.10 -0.38 0.00 0.24 0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.05 0.20 0.18 0.01 0.01 0.00 0.02 -0.00 -0.01 0.01 0.02 -0.02 -0.05 -0.00 -0.00 -0.03 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.37 0.64 -0.34 -0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.03 0.03 -0.24 -0.49 -0.17 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.04 0.04 -0.01 0.03 0.00 -0.00 0.00 -0.01 0.03 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.28 0.42 -0.25 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.02 0.02 0.38 0.67 0.27 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.03 -0.00 -0.00 0.00 0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.06 0.17 0.06 0.98 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.05 0.01 0.03 0.85 -0.21 -0.48 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 -0.01 0.03 0.10 0.02 0.33 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.04 0.04 0.02 0.66 -0.57 -0.33 0.00 0.00 -0.00 0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.04 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.06 0.00 0.01 -0.02 0.28 0.05 0.88 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.25 0.21 0.12 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.13 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.05 0.01 0.16 -0.00 -0.00 -0.00 0.04 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.04 -0.04 0.77 -0.61 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 107.05556 946.87054 1344.90319 1476.21327 0.99994 -0.01096 0.00265 0.01088 0.99957 0.02729 -0.00295 -0.02726 0.99962 asymmetric 1 0.09147 0.06440 0.05867 1.90601 1.34191 1.22255 345601.2 48.10 81.70 102.34 116.26 143.44 158.52 194.06 237.63 240.11 288.58 340.13 356.80 385.31 390.81 403.14 544.48 552.87 584.47 695.80 714.93 757.56 793.06 819.79 932.52 1017.84 1147.08 1215.49 1313.51 1342.43 2322.52 2346.74 2361.99 2383.45 2409.06 4312.68 4359.34 4465.01 4643.28 5044.62 5096.90 5401.41 5512.29 5516.77 5517.14 5520.58 0.131633 0.146488 0.147432 0.090670 -458.268991 -458.254135 -458.253191 -458.309953 91.923 48.577 119.465 0.000 0.000 0.000 0.889 2.981 39.921 0.889 2.981 29.021 90.145 42.615 50.523 1 0.594 1.983 5.614 2 0.596 1.975 4.566 3 0.598 1.968 4.122 4 0.600 1.962 3.871 5 0.604 1.949 3.460 6 0.606 1.941 3.266 7 0.613 1.919 2.875 8 0.624 1.885 2.490 9 0.624 1.883 2.470 10 0.638 1.839 2.128 11 0.655 1.785 1.830 12 0.662 1.766 1.745 13 0.673 1.732 1.610 14 0.675 1.726 1.586 15 0.680 1.710 1.532 16 0.749 1.516 1.045 17 0.753 1.504 1.022 18 0.771 1.457 0.940 19 0.840 1.286 0.700 20 0.852 1.257 0.666 21 0.881 1.191 0.595 22 0.907 1.137 0.542 23 0.926 1.097 0.505 0.197035e-41 -41.705457 -96.030364 0.693850e+19 18.841265 43.383617 0.922070e-55 -55.035236 -126.723314 1 0.619126e+01 0.791779 1.823138 2 0.363773e+01 0.560830 1.291359 3 0.289921e+01 0.462279 1.064437 4 0.254826e+01 0.406244 0.935410 5 0.205868e+01 0.313589 0.722067 6 0.185883e+01 0.269239 0.619946 7 0.150963e+01 0.178871 0.411865 8 0.122207e+01 0.087098 0.200549 9 0.120882e+01 0.082360 0.189642 10 0.993895e+00 -0.002659 -0.006124 11 0.830795e+00 -0.080506 -0.185372 12 0.787755e+00 -0.103609 -0.238568 13 0.722459e+00 -0.141187 -0.325095 14 0.710915e+00 -0.148182 -0.341203 15 0.686092e+00 -0.163618 -0.376743 16 0.478292e+00 -0.320307 -0.737533 17 0.469117e+00 -0.328719 -0.756902 18 0.436747e+00 -0.359770 -0.828400 19 0.344759e+00 -0.462484 -1.064909 20 0.331667e+00 -0.479298 -1.103624 21 0.304718e+00 -0.516102 -1.188368 22 0.284376e+00 -0.546107 -1.257458 23 0.270172e+00 -0.568360 -1.308698 0.324703e+06 5.511487 12.690667 1 0.671142e+01 0.826814 1.903810 2 0.417193e+01 0.620337 1.428378 3 0.344201e+01 0.536812 1.236055 4 0.309685e+01 0.490920 1.130385 5 0.261853e+01 0.418058 0.962614 6 0.242490e+01 0.384694 0.885790 7 0.209028e+01 0.320204 0.737297 8 0.182040e+01 0.260168 0.599058 9 0.180814e+01 0.257233 0.592300 10 0.161258e+01 0.207520 0.477833 11 0.146965e+01 0.167214 0.385024 12 0.143304e+01 0.156257 0.359796 13 0.137860e+01 0.139440 0.321072 14 0.136914e+01 0.136447 0.314181 15 0.134895e+01 0.129997 0.299329 16 0.119193e+01 0.076250 0.175572 17 0.118562e+01 0.073945 0.170264 18 0.116389e+01 0.065911 0.151767 19 0.110734e+01 0.044280 0.101959 20 0.110000e+01 0.041394 0.095312 21 0.108554e+01 0.035644 0.082074 22 0.107521e+01 0.031494 0.072519 23 0.106832e+01 0.028703 0.066091 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.490807e+06 5.690911 13.103807 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1436 -2.7242 -0.1670 3.4704 -69.5283 -47.5933 -53.0448 -3.9050 0.6821 2.5407 -12.8062 9.1288 3.6773 -3.9050 0.6821 2.5407 15.7720 -19.3823 -20.2271 -1.1054 -11.4023 17.7389 -31.7025 0.2297 1.7771 -0.9949 -922.5136 -420.2943 -345.5076 27.5097 15.5328 -50.7275 25.8862 -2.3468 1.0558 -164.4443 -212.4277 -120.7962 -11.7876 -2.0902 -2.6592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006234 5.292E-9 8.819E-6 0.1316326 0.1464879 -458.2541355 -458.2531913 -458.309953 2.9288857,-5.0592372,2.1303514,5.2127904,-0.4043303,-6.1364691 C01 [X(H11O6)] 0.9971964 -0.3955022 -0.8446502 -1.4757949 0.0694335 0.1509828 0.0715798 -1.7689935 -0.0543048 0.1387278 -0.0255092 -1.2255822 1.1787877 0.2425678 0.2498924 0.2503549 0.4314867 0.128547 0.2653292 0.1264664 0.4616966 0.3035631 -0.0186968 -0.090745 -0.0168945 0.3812153 0.0068495 -0.0849114 0.0085497 0.1373016 0.4111204 -0.0512301 -0.0697736 -0.0917285 1.0409001 0.3288853 -0.1018718 0.4175441 0.5484836 0.5298648 -0.4275685 0.00393 -0.3692508 1.1395408 -0.0552133 0.029297 -0.1100882 0.4204014 0.6894744 0.2013136 0.1419136 0.1915266 0.5634358 0.0544496 0.0861023 0.0283185 0.4028153 -1.0752643 -0.2309236 0.0553227 -0.248351 -0.7896923 0.1273936 0.0842377 0.1671158 -1.2632484 0.4103652 0.0562961 0.0157174 0.0370996 0.2763304 0.0047858 0.0325021 -0.0565191 0.3781862 -1.3155011 -0.1782574 0.0201121 -0.1391733 -0.7201917 -0.1484478 -0.0283327 -0.1879784 -1.0569484 0.3924075 0.0354743 -0.0450193 -0.0154081 0.2840365 0.0503491 -0.0201255 0.0848078 0.3854403 0.530704 0.1173331 -0.2979221 0.1377361 0.435279 -0.2875832 -0.3387641 -0.2700704 1.1271491 0.5283457 -0.0369475 -0.2384527 -0.0135489 0.3976192 -0.0510201 -0.1888073 -0.0168038 0.7053094 -0.8118631 0.3089437 0.035981 0.3230823 -1.2217088 0.0463295 0.0204738 0.0656587 -0.9438653 0.2751335 -0.0236163 -0.0343172 -0.095668 0.3331095 -0.0168121 -0.0334721 -0.0015377 0.4386407 -0.8992988 -0.00071 0.0765949 0.0007931 -1.1917401 -0.2318416 0.0756597 -0.2281443 -0.9542348 0.4354468 -0.0225323 0.0026636 0.0097616 0.3962105 -0.0025881 0.0306015 -0.0831031 0.4276589 -1.1074908 -0.0408797 0.0231192 -0.0319108 -0.9868376 0.1002217 0.0333538 0.0812929 -0.9892041 70.9261767|0.3695775|71.9729583|-0.6335178|-0.2183362|69.9075395 0.000010701 -0.000020747 -0.000003249 0.000006609 0.000012276 0.000000527 0.000007286 0.000016950 -0.000004260 -0.000002159 0.000018130 0.000000950 0.000003649 0.000006885 -0.000005516 0.000002734 0.000002864 0.000005972 -0.000016384 -0.000002814 -0.000013077 -0.000002484 -0.000006285 -0.000013366 -0.000004541 -0.000002101 0.000025141 0.000001782 0.000002629 0.000012774 -0.000001194 -0.000003955 -0.000006957 0.000001558 -0.000003832 -0.000002521 0.000004531 0.000001474 -0.000007061 0.000004649 0.000002666 -0.000001365 0.000005120 -0.000009534 0.000004510 -0.000004813 -0.000000598 0.000001432 -0.000017044 -0.000014005 0.000006067 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:-.5362,-.1033,-1.2474;1.0232,.3069,-.8756;-.9219,-.0961,-2.1304;-.8442,1.4636,-.6015;.1067,-1.6654,-1.1275;-.2402,.1705,1.8001;-1.6597,-.796,1.0355;-1.4675,-1.7348,1.1462;1.9134,.5061,-.4627;2.1142,1.412,-.7261;-1.3282,-.5746,.1154;1.1043,.6612,1.2409;.4783,-2.5871,-1.0368;1.4154,-2.453,-.8543;-.9653,2.3335,-.1341;-.5421,2.1706,.7215;.5352,.7199,2.0345; 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:-.5362,-.1033,-1.2474;1.0232,.3069,-.8756;-.9219,-.0961,-2.1304;-.8442,1.4636,-.6015;.1067,-1.6654,-1.1275;-.2402,.1705,1.8001;-1.6597,-.796,1.0355;-1.4675,-1.7348,1.1462;1.9134,.5061,-.4627;2.1142,1.412,-.7261;-1.3282,-.5746,.1154;1.1043,.6612,1.2409;.4783,-2.5871,-1.0368;1.4154,-2.453,-.8543;-.9653,2.3335,-.1341;-.5421,2.1706,.7215;.5352,.7199,2.0345; 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/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.3024876555 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) -0.0154880313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.654797 0.000000 0.963553 2.349607 0.000000 1.722649 2.213706 2.185457 0.000000 1.693452 2.189464 2.127580 3.312392 0.000000 3.074089 2.962077 3.998047 2.793682 3.473013 0.000000 2.637008 3.473706 3.325172 2.907031 2.924773 1.879864 0.000000 3.042847 3.802657 3.703971 3.697734 2.766378 2.358831 0.964619 0.000000 2.643384 1.001224 3.344042 2.922400 2.902037 3.141801 4.087439 4.363616 0.000000 3.097162 1.560046 3.669378 2.961450 3.696214 3.669577 4.713873 5.122169 0.964527 0.000000 1.645256 2.699700 2.331900 2.214184 2.189457 2.139376 1.002674 1.558234 3.465556 4.062590 0.000000 3.076907 2.147434 4.005549 2.799102 3.466657 1.536543 3.131316 3.516208 1.892396 2.335100 2.951371 0.000000 2.691249 2.949335 3.059717 4.283382 0.997940 4.021056 3.474670 3.046047 3.457947 4.331983 2.939643 4.016399 0.000000 3.079641 2.787740 3.556204 4.528790 1.551678 4.082840 3.971507 3.581777 3.026198 3.929805 3.463551 3.766284 0.964086 0.000000 2.713250 2.934447 3.144816 0.994866 4.257602 2.990815 3.412285 4.294434 3.425489 3.268427 2.941195 2.995010 5.206846 5.394144 0.000000 3.007932 2.911053 3.662709 1.530176 4.307565 2.292385 3.185728 4.036013 3.194106 3.118741 2.919163 2.293188 5.173906 5.262415 0.968276 0.000000 3.549175 2.979422 4.487226 3.066668 3.983927 0.978815 2.848497 3.290234 2.860255 3.254627 2.971666 0.978245 4.513608 4.380306 3.091550 2.233656 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:-.5236,-.0612,-1.2493;-.2334,-1.3565,-.2612;-.8144,-.1104,-2.1666;1.1976,-.0375,-1.3163;-1.9826,-.0459,-.3896;.9027,.8874,1.3033;-.0686,2.0795,.2219;-.9012,2.2692,.6705;-.0189,-1.9998,.4754;.6649,-2.5757,.1134;-.2863,1.3382,-.4172;.9239,-.6458,1.4022;-2.8343,-.022,.1299;-2.7779,-.7811,.7215;2.1893,-.0206,-1.2394;2.3229,.036,-.282;1.3791,.1518,1.7392; 1.9060063 1.3419116 1.2225477 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= 4.16D-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 -458.400623434052 -458.400623434 1 4.568308335345e+02 -1.677599173473e+03 4.710745609544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT41.100S Tue Jul 18 13:20:19 2023 -19.10939 -19.10832 -19.10452 -19.10316 -19.09956 -19.05926 -1.00467 -0.99446 -0.98995 -0.98626 -0.98405 -0.91189 -0.52332 -0.51859 -0.51145 -0.50931 -0.49975 -0.42073 -0.40039 -0.39687 -0.38852 -0.38016 -0.36424 -0.31289 -0.31051 -0.30690 -0.30657 -0.30345 -0.26975 -0.26964 0.01565 0.05960 0.06351 0.07339 0.09524 0.10605 0.12390 0.12910 0.13528 0.15262 0.16426 0.16835 0.17427 0.18029 0.18367 0.20127 0.20538 0.21410 0.22384 0.22818 0.23980 0.24745 0.24901 0.25691 0.26886 0.27867 0.30125 0.30717 0.31481 0.32779 0.34045 0.37783 0.41578 0.44140 0.47564 0.52800 0.53499 0.54329 0.55834 0.56134 0.57914 0.60031 0.61675 0.62065 0.63902 0.65543 0.95390 0.96049 0.96372 0.96854 0.99376 0.99749 1.00574 1.02598 1.03452 1.04235 1.05512 1.07013 1.08019 1.10297 1.10991 1.11639 1.15431 1.21577 1.23594 1.24254 1.27144 1.29201 1.30941 1.32219 1.33052 1.36652 1.37927 1.39634 1.43730 1.44174 1.46887 1.49029 1.52783 1.53413 1.54837 1.56467 1.58308 1.59615 1.62072 1.65487 1.67852 1.72703 1.74786 1.76415 1.78014 1.81564 1.88995 2.04346 2.05826 2.08327 2.09176 2.14592 2.24726 2.30269 2.34231 2.48043 2.49808 2.53581 2.56634 2.60054 2.61658 2.66260 2.71299 2.72966 2.76294 2.77205 2.79224 2.84946 2.87491 3.08174 3.09156 3.10487 3.11377 3.12208 3.13657 3.13932 3.14302 3.15239 3.15991 3.18507 3.23267 3.29682 3.31355 3.32504 3.33711 3.34079 3.40437 3.68514 3.70884 3.71777 3.75338 3.79060 3.90688 3.91741 3.93111 3.93984 3.95842 3.96950 4.96850 4.98094 5.00739 5.02630 5.05298 5.12584 5.23633 5.33509 5.35103 5.36288 5.39306 5.44283 5.61276 5.67548 5.67945 5.69866 5.71243 5.75537 49.88657 49.89509 49.90545 49.91954 49.93762 50.04818 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 -1.140872 0.396487 0.299039 0.403978 0.415230 0.381970 -0.762605 0.315117 -0.751784 0.306709 0.405986 0.389357 -0.752345 0.306615 -0.744756 0.302859 -0.770987 -1.00000 -2.1436 -2.7242 -0.1670 3.4704 -69.5283 -47.5933 -53.0448 -3.9050 0.6821 2.5407 -12.8062 9.1289 3.6773 -3.9050 0.6821 2.5407 15.7720 -19.3823 -20.2270 -1.1054 -11.4023 17.7389 -31.7025 0.2297 1.7771 -0.9949 -922.5135 -420.2942 -345.5075 27.5097 15.5328 -50.7275 25.8862 -2.3468 1.0558 -164.4443 -212.4277 -120.7961 -11.7876 -2.0902 -2.6592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF9 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006234 RMSD=7.114e-09 Dipole=0.9971959,-0.3955024,-0.8446514 Quadrupole=2.9288892,-5.059238,2.1303489,5.2127915,-0.4043331,-6.1364733 PG=C01 [X(H11O6)] 0 -0.5361649729 -0.1033243597 -1.2474451637 0 1.0232435838 0.3069109339 -0.875550156 0 -0.9219192466 -0.0960747895 -2.1303805786 0 -0.8442026632 1.4636472053 -0.6015088935 0 0.1066544075 -1.6654317831 -1.1275079852 0 -0.2401947062 0.1705188004 1.8000846009 0 -1.6597067974 -0.7960285915 1.0354534677 0 -1.4675323301 -1.7347959315 1.1462486994 0 1.9133863483 0.5061163146 -0.4627405348 0 2.1141763763 1.412017705 -0.7260614255 0 -1.3282024164 -0.5745706923 0.1154449685 0 1.1042564035 0.6611722695 1.240911679 0 0.4782701333 -2.5871474338 -1.0368110625 0 1.4153715308 -2.4530304445 -0.8542844257 0 -0.9652838244 2.3334641685 -0.134052194 0 -0.5420693985 2.1706479077 0.7214816902 0 0.5352486016 0.7199060027 2.0344759721 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:-.5362,-.1033,-1.2474;1.0232,.3069,-.8756;-.9219,-.0961,-2.1304;-.8442,1.4636,-.6015;.1067,-1.6654,-1.1275;-.2402,.1705,1.8001;-1.6597,-.796,1.0355;-1.4675,-1.7348,1.1462;1.9134,.5061,-.4627;2.1142,1.412,-.7261;-1.3282,-.5746,.1154;1.1043,.6612,1.2409;.4783,-2.5871,-1.0368;1.4154,-2.453,-.8543;-.9653,2.3335,-.1341;-.5421,2.1706,.7215;.5352,.7199,2.0345; 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/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.3024876555 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) -0.0154880313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.654797 0.000000 0.963553 2.349607 0.000000 1.722649 2.213706 2.185457 0.000000 1.693452 2.189464 2.127580 3.312392 0.000000 3.074089 2.962077 3.998047 2.793682 3.473013 0.000000 2.637008 3.473706 3.325172 2.907031 2.924773 1.879864 0.000000 3.042847 3.802657 3.703971 3.697734 2.766378 2.358831 0.964619 0.000000 2.643384 1.001224 3.344042 2.922400 2.902037 3.141801 4.087439 4.363616 0.000000 3.097162 1.560046 3.669378 2.961450 3.696214 3.669577 4.713873 5.122169 0.964527 0.000000 1.645256 2.699700 2.331900 2.214184 2.189457 2.139376 1.002674 1.558234 3.465556 4.062590 0.000000 3.076907 2.147434 4.005549 2.799102 3.466657 1.536543 3.131316 3.516208 1.892396 2.335100 2.951371 0.000000 2.691249 2.949335 3.059717 4.283382 0.997940 4.021056 3.474670 3.046047 3.457947 4.331983 2.939643 4.016399 0.000000 3.079641 2.787740 3.556204 4.528790 1.551678 4.082840 3.971507 3.581777 3.026198 3.929805 3.463551 3.766284 0.964086 0.000000 2.713250 2.934447 3.144816 0.994866 4.257602 2.990815 3.412285 4.294434 3.425489 3.268427 2.941195 2.995010 5.206846 5.394144 0.000000 3.007932 2.911053 3.662709 1.530176 4.307565 2.292385 3.185728 4.036013 3.194106 3.118741 2.919163 2.293188 5.173906 5.262415 0.968276 0.000000 3.549175 2.979422 4.487226 3.066668 3.983927 0.978815 2.848497 3.290234 2.860255 3.254627 2.971666 0.978245 4.513608 4.380306 3.091550 2.233656 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:-.5236,-.0612,-1.2493;-.2334,-1.3565,-.2612;-.8144,-.1104,-2.1666;1.1976,-.0375,-1.3163;-1.9826,-.0459,-.3896;.9027,.8874,1.3033;-.0686,2.0795,.2219;-.9012,2.2692,.6705;-.0189,-1.9998,.4754;.6649,-2.5757,.1134;-.2863,1.3382,-.4172;.9239,-.6458,1.4022;-2.8343,-.022,.1299;-2.7779,-.7811,.7215;2.1893,-.0206,-1.2394;2.3229,.036,-.282;1.3791,.1518,1.7392; 1.9060063 1.3419116 1.2225477 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= 4.16D-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 -458.400623434053 -458.400623434 1 4.568308335345e+02 -1.677599173473e+03 4.710745609544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT308.900S Tue Jul 18 13:21:03 2023 -19.10939 -19.10832 -19.10452 -19.10316 -19.09956 -19.05926 -1.00467 -0.99446 -0.98995 -0.98626 -0.98405 -0.91189 -0.52332 -0.51859 -0.51145 -0.50931 -0.49975 -0.42073 -0.40039 -0.39687 -0.38852 -0.38016 -0.36424 -0.31289 -0.31051 -0.30690 -0.30657 -0.30345 -0.26975 -0.26964 0.01565 0.05960 0.06351 0.07339 0.09524 0.10605 0.12390 0.12910 0.13528 0.15262 0.16426 0.16835 0.17427 0.18029 0.18367 0.20127 0.20538 0.21410 0.22384 0.22818 0.23980 0.24745 0.24901 0.25691 0.26886 0.27867 0.30125 0.30717 0.31481 0.32779 0.34045 0.37783 0.41578 0.44140 0.47564 0.52800 0.53499 0.54329 0.55834 0.56134 0.57914 0.60031 0.61675 0.62065 0.63902 0.65543 0.95390 0.96049 0.96372 0.96854 0.99376 0.99749 1.00574 1.02598 1.03452 1.04235 1.05512 1.07013 1.08019 1.10297 1.10991 1.11639 1.15431 1.21577 1.23594 1.24254 1.27144 1.29201 1.30941 1.32219 1.33052 1.36652 1.37927 1.39634 1.43730 1.44174 1.46887 1.49029 1.52783 1.53413 1.54837 1.56467 1.58308 1.59615 1.62072 1.65487 1.67852 1.72703 1.74786 1.76415 1.78014 1.81564 1.88995 2.04346 2.05826 2.08327 2.09176 2.14592 2.24726 2.30269 2.34231 2.48043 2.49808 2.53581 2.56634 2.60054 2.61658 2.66260 2.71299 2.72966 2.76294 2.77205 2.79224 2.84946 2.87491 3.08174 3.09156 3.10487 3.11377 3.12208 3.13657 3.13932 3.14302 3.15239 3.15991 3.18507 3.23267 3.29682 3.31355 3.32504 3.33711 3.34079 3.40437 3.68514 3.70884 3.71777 3.75338 3.79060 3.90688 3.91741 3.93111 3.93984 3.95842 3.96950 4.96850 4.98094 5.00739 5.02630 5.05298 5.12584 5.23633 5.33509 5.35103 5.36288 5.39306 5.44283 5.61276 5.67548 5.67945 5.69866 5.71243 5.75537 49.88657 49.89509 49.90545 49.91954 49.93762 50.04818 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 -1.140872 0.396487 0.299039 0.403978 0.415230 0.381970 -0.762605 0.315117 -0.751784 0.306709 0.405986 0.389357 -0.752345 0.306615 -0.744756 0.302859 -0.770987 -1.00000 -2.1436 -2.7242 -0.1670 3.4704 -69.5283 -47.5933 -53.0448 -3.9050 0.6821 2.5407 -12.8062 9.1289 3.6773 -3.9050 0.6821 2.5407 15.7720 -19.3823 -20.2270 -1.1054 -11.4023 17.7389 -31.7025 0.2297 1.7771 -0.9949 -922.5135 -420.2942 -345.5075 27.5097 15.5328 -50.7275 25.8862 -2.3468 1.0558 -164.4443 -212.4277 -120.7961 -11.7876 -2.0902 -2.6592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF9 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006234 RMSD=7.114e-09 Dipole=0.9971959,-0.3955024,-0.8446514 Quadrupole=2.9288892,-5.059238,2.1303489,5.2127915,-0.4043331,-6.1364733 PG=C01 [X(H11O6)] 0 -0.5361649729 -0.1033243597 -1.2474451637 0 1.0232435838 0.3069109339 -0.875550156 0 -0.9219192466 -0.0960747895 -2.1303805786 0 -0.8442026632 1.4636472053 -0.6015088935 0 0.1066544075 -1.6654317831 -1.1275079852 0 -0.2401947062 0.1705188004 1.8000846009 0 -1.6597067974 -0.7960285915 1.0354534677 0 -1.4675323301 -1.7347959315 1.1462486994 0 1.9133863483 0.5061163146 -0.4627405348 0 2.1141763763 1.412017705 -0.7260614255 0 -1.3282024164 -0.5745706923 0.1154449685 0 1.1042564035 0.6611722695 1.240911679 0 0.4782701333 -2.5871474338 -1.0368110625 0 1.4153715308 -2.4530304445 -0.8542844257 0 -0.9652838244 2.3334641685 -0.134052194 0 -0.5420693985 2.1706479077 0.7214816902 0 0.5352486016 0.7199060027 2.0344759721 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:-.5362,-.1033,-1.2474;1.0232,.3069,-.8756;-.9219,-.0961,-2.1304;-.8442,1.4636,-.6015;.1067,-1.6654,-1.1275;-.2402,.1705,1.8001;-1.6597,-.796,1.0355;-1.4675,-1.7348,1.1462;1.9134,.5061,-.4627;2.1142,1.412,-.7261;-1.3282,-.5746,.1154;1.1043,.6612,1.2409;.4783,-2.5871,-1.0368;1.4154,-2.453,-.8543;-.9653,2.3335,-.1341;-.5421,2.1706,.7215;.5352,.7199,2.0345; 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/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 291.3024876555 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) -0.0154880313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.654797 0.000000 0.963553 2.349607 0.000000 1.722649 2.213706 2.185457 0.000000 1.693452 2.189464 2.127580 3.312392 0.000000 3.074089 2.962077 3.998047 2.793682 3.473013 0.000000 2.637008 3.473706 3.325172 2.907031 2.924773 1.879864 0.000000 3.042847 3.802657 3.703971 3.697734 2.766378 2.358831 0.964619 0.000000 2.643384 1.001224 3.344042 2.922400 2.902037 3.141801 4.087439 4.363616 0.000000 3.097162 1.560046 3.669378 2.961450 3.696214 3.669577 4.713873 5.122169 0.964527 0.000000 1.645256 2.699700 2.331900 2.214184 2.189457 2.139376 1.002674 1.558234 3.465556 4.062590 0.000000 3.076907 2.147434 4.005549 2.799102 3.466657 1.536543 3.131316 3.516208 1.892396 2.335100 2.951371 0.000000 2.691249 2.949335 3.059717 4.283382 0.997940 4.021056 3.474670 3.046047 3.457947 4.331983 2.939643 4.016399 0.000000 3.079641 2.787740 3.556204 4.528790 1.551678 4.082840 3.971507 3.581777 3.026198 3.929805 3.463551 3.766284 0.964086 0.000000 2.713250 2.934447 3.144816 0.994866 4.257602 2.990815 3.412285 4.294434 3.425489 3.268427 2.941195 2.995010 5.206846 5.394144 0.000000 3.007932 2.911053 3.662709 1.530176 4.307565 2.292385 3.185728 4.036013 3.194106 3.118741 2.919163 2.293188 5.173906 5.262415 0.968276 0.000000 3.549175 2.979422 4.487226 3.066668 3.983927 0.978815 2.848497 3.290234 2.860255 3.254627 2.971666 0.978245 4.513608 4.380306 3.091550 2.233656 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:-.5236,-.0612,-1.2493;-.2334,-1.3565,-.2612;-.8144,-.1104,-2.1666;1.1976,-.0375,-1.3163;-1.9826,-.0459,-.3896;.9027,.8874,1.3033;-.0686,2.0795,.2219;-.9012,2.2692,.6705;-.0189,-1.9998,.4754;.6649,-2.5757,.1134;-.2863,1.3382,-.4172;.9239,-.6458,1.4022;-2.8343,-.022,.1299;-2.7779,-.7811,.7215;2.1893,-.0206,-1.2394;2.3229,.036,-.282;1.3791,.1518,1.7392; 1.9060063 1.3419116 1.2225477 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= 2.56D-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 -458.404663914939 -458.416514315060 -0.011850400121 -458.416575972594 -0.000061657533 -458.416589641081 -0.000013668487 -458.416597672737 -0.000008031655 -458.416597693745 -0.000000021009 -458.416597765715 -0.000000071970 -458.416597765803 -0.000000000088 -458.416597765890 -0.000000000086 -458.416597766 9 4.567817848091e+02 -1.677780030354e+03 4.712884922292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT461.100S Tue Jul 18 13:22:01 2023 -19.10905 -19.10805 -19.10423 -19.10309 -19.09943 -19.05904 -1.00334 -0.99316 -0.98871 -0.98498 -0.98270 -0.91109 -0.52197 -0.51721 -0.51016 -0.50792 -0.49844 -0.42026 -0.40061 -0.39703 -0.38873 -0.38035 -0.36406 -0.31313 -0.31071 -0.30716 -0.30687 -0.30369 -0.26951 -0.26932 0.01468 0.05803 0.06215 0.07149 0.09424 0.10408 0.12321 0.12807 0.13398 0.15168 0.16204 0.16727 0.17250 0.17793 0.18136 0.19930 0.20386 0.21110 0.22117 0.22657 0.23682 0.24310 0.24535 0.25230 0.26459 0.26868 0.29787 0.30290 0.30737 0.32448 0.32479 0.36428 0.40110 0.43116 0.46441 0.49419 0.49930 0.51455 0.51558 0.53201 0.53627 0.54540 0.54936 0.56329 0.58280 0.58508 0.60137 0.62460 0.64868 0.66802 0.67580 0.69494 0.73754 0.73995 0.76643 0.77737 0.78970 0.80346 0.81298 0.82459 0.84111 0.85542 0.86321 0.88044 0.88123 0.88909 0.91104 0.91736 0.93261 0.94124 0.94881 0.95050 0.98037 0.98706 1.00342 1.01473 1.02422 1.03279 1.04629 1.04876 1.05518 1.06425 1.07346 1.09033 1.10241 1.11684 1.12523 1.13323 1.14671 1.17122 1.17895 1.19043 1.21187 1.23407 1.24784 1.26844 1.27650 1.30716 1.31600 1.32460 1.34300 1.37123 1.37671 1.39786 1.43758 1.47922 1.48708 1.50535 1.51783 1.52759 1.54653 1.55525 1.57362 1.59830 1.60106 1.61145 1.64160 1.66273 1.68108 1.70260 1.80948 1.87401 1.92109 1.95846 1.96513 1.98017 2.01797 2.14676 2.16762 2.22921 2.29431 2.44168 2.59139 2.67609 2.69650 2.74010 2.75693 2.77818 2.78412 2.79148 2.84157 2.85190 2.92000 3.00776 3.07105 3.10683 3.12082 3.15702 3.17342 3.18238 3.20446 3.20743 3.25590 3.27122 3.33753 3.35412 3.38058 3.38733 3.39510 3.40900 3.42668 3.43885 3.46045 3.48026 3.48258 3.51948 3.54963 3.55788 3.57500 3.57959 3.58244 3.60960 3.62691 3.74879 3.82889 3.83977 3.88994 3.95119 3.99835 4.00305 4.02134 4.02817 4.07658 4.09976 4.13063 4.14017 4.17187 4.19706 4.22766 4.25546 4.27939 4.32153 4.36668 4.38702 4.40270 4.42680 4.65625 4.66869 4.67117 4.69600 4.79748 4.79826 4.82752 4.89491 4.92847 4.99235 5.01106 5.01395 5.01462 5.02155 5.03134 5.03326 5.05271 5.05816 5.12659 5.16494 5.17381 5.19133 5.19539 5.21544 5.24473 5.25154 5.27517 5.29209 5.30264 5.31366 5.32922 5.34820 5.35654 5.38405 5.39369 5.40323 5.44433 5.44642 5.45883 5.47503 5.47955 5.48458 5.54629 5.56233 5.59372 5.59905 5.60289 5.60445 5.61278 5.62865 5.67417 5.69086 5.69599 5.72093 5.74917 5.78044 5.86979 5.91498 6.02139 6.03138 6.88080 6.91824 6.97226 6.98160 7.00381 7.00816 7.01736 7.03876 7.06944 7.08000 7.17676 14.33635 14.34240 14.35139 14.36060 14.36548 14.37068 14.37883 14.38920 14.39240 14.40544 14.41062 14.43204 14.43671 14.44519 14.46656 14.48767 14.56822 14.58648 14.64104 14.64330 14.66342 14.69408 14.70229 14.71872 15.03629 15.06143 15.06734 15.08216 15.09541 15.09846 50.01553 50.03594 50.03905 50.04510 50.05465 50.19665 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 -1.170824 0.486152 0.259269 0.490606 0.512189 0.434373 -0.826057 0.290711 -0.788709 0.276975 0.503974 0.421147 -0.821601 0.298523 -0.846309 0.334719 -0.855136 -1.00000 -2.0166 -2.5607 -0.0919 3.2607 -68.2086 -47.2035 -52.3477 -3.8304 0.6338 2.3431 -12.2887 8.7164 3.5722 -3.8304 0.6338 2.3431 15.1352 -18.3208 -19.6829 -0.8311 -10.4173 17.2833 -30.0432 0.0909 2.3801 -0.7713 -904.0784 -416.2723 -341.0002 24.5824 14.4267 -48.8016 24.5717 -1.9893 0.7572 -163.6047 -207.9527 -119.9963 -11.4523 -2.6743 -2.3975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF9 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4165978 RMSD=6.852e-09 Dipole=0.9505821,-0.3794442,-0.7734211 Quadrupole=2.8439864,-4.8243352,1.9803488,5.0204552,-0.3062238,-5.8895624 PG=C01 [X(H11O6)] 0 -0.5361649729 -0.1033243597 -1.2474451637 0 1.0232435838 0.3069109339 -0.875550156 0 -0.9219192466 -0.0960747895 -2.1303805786 0 -0.8442026632 1.4636472053 -0.6015088935 0 0.1066544075 -1.6654317831 -1.1275079852 0 -0.2401947062 0.1705188004 1.8000846009 0 -1.6597067974 -0.7960285915 1.0354534677 0 -1.4675323301 -1.7347959315 1.1462486994 0 1.9133863483 0.5061163146 -0.4627405348 0 2.1141763763 1.412017705 -0.7260614255 0 -1.3282024164 -0.5745706923 0.1154449685 0 1.1042564035 0.6611722695 1.240911679 0 0.4782701333 -2.5871474338 -1.0368110625 0 1.4153715308 -2.4530304445 -0.8542844257 0 -0.9652838244 2.3334641685 -0.134052194 0 -0.5420693985 2.1706479077 0.7214816902 0 0.5352486016 0.7199060027 2.0344759721