Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-solo CONF57 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.6266,-1.94,-.92;-1.1073,-2.036,-.086;-1.4555,-2.7509,-1.4089;-.8818,3.1459,1.0017;.4223,-1.4795,1.4039;-1.3358,.6521,-2.5347;1.0605,1.3137,-.7507;1.8434,1.5438,-1.2605;1.5381,-.1783,1.473;1.4157,.3132,.6321;.446,.856,-1.3815;1.1603,.4065,2.1383;-.2313,-2.2171,1.3684;-.8624,-2.0128,2.0647;.0555,3.0678,1.2014;.4042,2.5138,.4823;-.5986,.0507,-2.3937;-.9764,-.6866,-1.8544; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212917/Gau-29620.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212917/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF57 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 7 7 9 9 11 13 15 17 2 3 18 13 15 9 13 17 8 10 11 16 10 12 17 14 16 18 0.9871 0.9622 1.6931 1.7075 0.9615 1.7155 0.9862 0.9618 0.9622 1.7434 0.9925 1.8415 0.9817 0.963 1.6626 0.9617 0.9724 0.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 3 8 8 8 10 10 11 5 5 10 2 2 5 4 6 6 11 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 17 17 17 3 18 18 10 11 16 11 16 16 10 12 12 5 14 14 16 11 18 18 104.6962 109.6493 105.9718 113.0599 106.0949 119.2713 111.446 85.1543 120.3649 105.3138 103.4898 103.8089 106.9419 104.922 104.4748 104.0247 105.5458 104.681 105.6209 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 9 7 7 7 1 1 9 7 7 7 1 2 5 10 11 16 18 2 5 10 11 16 18 13 13 9 17 15 17 13 13 9 17 15 17 4 6 1 5 12 4 4 6 1 5 12 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.4411 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 179.6766 180.3255 177.9344 174.0377 179.5089 179.1217 180.9066 187.2252 179.6175 181.6307 180.0725 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 3 18 18 2 2 3 3 8 8 11 11 16 16 8 10 11 8 8 10 10 16 16 10 10 12 12 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 9 9 9 9 9 9 15 15 15 17 17 17 17 17 17 13 13 13 13 5 14 5 14 6 11 6 11 5 12 5 12 5 12 4 4 4 6 18 6 18 6 18 2 14 2 14 119.5563 -129.8369 6.0145 116.6213 -123.5396 -12.5202 123.9257 -125.0549 -131.2503 121.8021 -10.0529 -117.0005 109.807 2.8594 129.9143 -117.3145 -6.4391 -110.1231 139.5459 126.5128 16.1819 30.2387 -80.0922 -2.5464 -113.1739 105.9923 -4.6352 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 210 A 204 A 312 210 280.2417127165 18 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= 204 RedAO= T EigKep= 4.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 82 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00024 0.00052 0.00209 0.00265 0.00349 0.00440 0.00669 0.01081 0.01155 0.01345 0.01435 0.01578 0.01643 0.01805 0.01858 0.01942 0.02152 0.02207 0.02954 0.03356 0.03387 0.03987 0.04776 0.05431 0.06005 0.06279 0.06595 0.07506 0.08033 0.08451 0.08964 0.09329 0.13174 0.15037 0.16182 0.44037 0.46827 0.49309 0.49988 0.52370 0.53442 0.54705 0.55075 0.55571 0.55849 0.58725 0.58881 -3.65724243e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 1.86367 1.82372 3.30188 3.31661 1.82222 3.32924 1.86281 1.82376 1.82360 3.34896 1.86958 3.43246 1.85788 1.82427 3.25451 1.82385 1.84906 1.86480 1.83825 1.89195 1.93261 2.03651 1.85579 2.07648 1.96438 1.47050 2.04461 1.85138 1.91577 1.83025 1.89561 1.90023 1.83656 1.83003 1.93212 1.83870 1.87772 3.10661 3.12850 3.11158 3.09662 3.02439 3.12574 3.11438 3.07058 3.18607 3.13397 3.16354 3.10323 1.65268 -2.64784 -0.42190 1.56076 -1.74608 0.31484 2.53612 -1.68615 -2.37140 1.89954 -0.21320 -2.22545 1.82523 -0.18702 0.97631 3.00511 -1.33612 -2.10885 2.18183 1.92600 -0.06651 0.28166 -1.71085 0.37361 -1.66846 2.35048 0.30841 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -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 -0.00001 -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 -0.00001 0.00006 0.00001 0.00000 -0.00013 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 -0.00000 0.00008 -0.00000 0.00000 -0.00001 0.00002 -0.00010 -0.00006 0.00004 -0.00000 0.00003 0.00001 -0.00000 -0.00008 0.00005 -0.00013 0.00001 -0.00003 -0.00018 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00008 -0.00000 -0.00011 -0.00004 0.00011 -0.00006 -0.00005 0.00004 0.00003 0.00006 0.00011 0.00017 -0.00070 -0.00083 -0.00059 -0.00073 0.00050 0.00045 0.00054 0.00048 -0.00012 0.00001 -0.00009 0.00004 -0.00018 -0.00004 -0.00026 -0.00018 -0.00016 -0.00032 -0.00028 -0.00035 -0.00032 -0.00032 -0.00029 0.00051 0.00076 0.00048 0.00074 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00011 -0.00000 -0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00008 0.00001 0.00010 -0.00007 -0.00002 -0.00012 -0.00002 -0.00000 0.00001 0.00002 0.00011 -0.00001 -0.00000 0.00005 0.00000 0.00006 0.00002 -0.00002 0.00004 0.00004 -0.00005 -0.00002 0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00013 -0.00005 0.00002 -0.00006 0.00001 0.00002 0.00011 0.00004 0.00014 0.00003 0.00002 0.00005 0.00004 -0.00009 -0.00010 -0.00012 -0.00004 -0.00014 0.00006 0.00000 -0.00002 -0.00008 0.00009 0.00003 -0.00000 -0.00014 -0.00000 -0.00014 -0.00001 -0.00001 0.00007 -0.00001 0.00001 -0.00017 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00007 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 0.00002 -0.00012 -0.00004 0.00012 0.00001 0.00014 -0.00005 -0.00002 -0.00020 0.00003 -0.00013 0.00002 -0.00001 -0.00007 -0.00001 -0.00002 0.00005 -0.00002 0.00004 -0.00006 -0.00002 -0.00007 -0.00000 0.00006 -0.00008 -0.00003 0.00002 -0.00002 0.00003 0.00008 0.00004 -0.00075 -0.00082 -0.00065 -0.00072 0.00052 0.00056 0.00058 0.00062 -0.00009 0.00003 -0.00004 0.00008 -0.00027 -0.00014 -0.00038 -0.00022 -0.00030 -0.00026 -0.00028 -0.00037 -0.00040 -0.00023 -0.00026 0.00050 0.00062 0.00048 0.00060 1.86366 1.82372 3.30195 3.31661 1.82223 3.32907 1.86283 1.82376 1.82359 3.34895 1.86957 3.43253 1.85788 1.82426 3.25455 1.82385 1.84905 1.86478 1.83827 1.89182 1.93257 2.03663 1.85580 2.07661 1.96432 1.47047 2.04441 1.85141 1.91564 1.83027 1.89561 1.90016 1.83654 1.83002 1.93217 1.83868 1.87776 3.10655 3.12848 3.11151 3.09662 3.02445 3.12566 3.11435 3.07060 3.18605 3.13400 3.16362 3.10326 1.65194 -2.64866 -0.42256 1.56004 -1.74556 0.31540 2.53670 -1.68553 -2.37149 1.89957 -0.21324 -2.22537 1.82496 -0.18716 0.97593 3.00489 -1.33642 -2.10911 2.18154 1.92562 -0.06691 0.28142 -1.71111 0.37411 -1.66784 2.35096 0.30901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001337 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.199757e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 7 7 9 9 11 13 15 17 2 3 18 13 15 9 13 17 8 10 11 16 10 12 17 14 16 18 0.9862 0.9651 1.7473 1.7551 0.9643 1.7618 0.9858 0.9651 0.965 1.7722 0.9893 1.8164 0.9831 0.9654 1.7222 0.9651 0.9785 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 8 8 10 10 11 5 5 10 2 2 5 4 6 6 11 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 17 17 17 3 18 18 10 11 16 11 16 16 10 12 12 5 14 14 16 11 18 18 105.3238 108.4005 110.7303 116.6836 106.3289 118.9734 112.5506 84.2532 117.1474 106.0764 109.7658 104.8654 108.6106 108.8753 105.227 104.8532 110.7024 105.35 107.5852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 7 1 1 9 7 7 7 2 5 10 11 16 18 2 5 10 11 16 13 13 9 17 15 17 13 13 9 17 15 4 6 1 5 12 4 4 6 1 5 12 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.25 178.2803 177.4231 173.2848 179.0918 178.441 175.9315 182.5482 179.5631 181.2573 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 3 3 18 18 2 2 3 3 8 8 11 11 16 16 8 10 11 8 8 10 10 16 16 10 10 12 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 17 17 17 17 9 9 9 9 9 9 15 15 15 17 17 17 17 17 17 13 13 13 5 14 5 14 6 11 6 11 5 12 5 12 5 12 4 4 4 6 18 6 18 6 18 2 14 2 94.6919 -151.7102 -24.1733 89.4247 -100.0429 18.039 145.3088 -96.6093 -135.8713 108.8353 -12.2153 -127.5087 104.5781 -10.7153 55.9383 172.1801 -76.5542 -120.8283 125.0094 110.3514 -3.8109 16.1379 -98.0244 21.4063 -95.5955 134.6725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0126680445 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 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.6266,-1.94,-.92;-1.1073,-2.036,-.086;-1.4555,-2.7509,-1.4089;-.8818,3.1459,1.0017;.4223,-1.4795,1.4039;-1.3358,.6521,-2.5347;1.0605,1.3137,-.7507;1.8434,1.5438,-1.2605;1.5381,-.1783,1.473;1.4157,.3132,.6321;.446,.856,-1.3815;1.1603,.4065,2.1383;-.2313,-2.2171,1.3684;-.8624,-2.0128,2.0647;.0555,3.0678,1.2014;.4042,2.5138,.4823;-.5986,.0507,-2.3937;-.9764,-.6866,-1.8544; 0.000000 0.987113 0.000000 0.962246 1.543454 0.000000 5.487615 5.299671 6.396299 0.000000 3.132175 2.206665 3.613075 4.822510 0.000000 3.067648 3.643372 3.586356 4.351096 4.811140 0.000000 4.223229 4.045008 4.825420 3.193744 3.584877 3.059892 0.000000 4.928836 4.785532 5.417478 3.887307 4.272988 3.539262 0.962212 0.000000 4.341146 3.588900 4.887268 4.138681 1.715466 5.001130 2.720156 3.245148 0.000000 4.091622 3.521398 4.668853 3.665897 2.190001 4.208853 1.743361 2.297667 0.981700 0.000000 3.510896 3.529194 4.077564 3.561785 3.635030 2.132261 0.992465 1.562154 3.226595 2.299895 0.000000 4.756687 4.006973 5.421651 3.600844 2.154301 5.303602 3.029719 3.648550 0.963035 1.530517 3.619569 0.000000 2.694511 1.707489 3.081696 5.414724 0.986154 4.968516 4.315741 5.035802 2.701532 3.107555 4.179058 3.067989 0.000000 3.081841 2.164741 3.600334 5.267085 1.539966 5.336675 4.763314 5.570197 3.078578 3.556943 4.670983 3.154284 0.961710 0.000000 5.692761 5.390616 6.553931 0.961472 4.566560 4.661556 2.810186 3.402957 3.579037 3.124381 3.422812 3.030003 5.295306 5.234511 0.000000 5.091875 4.827952 5.895152 1.524156 4.098313 3.949268 1.841518 2.459633 3.084645 2.426542 2.494783 2.784723 4.854949 4.959661 0.972365 0.000000 2.681643 3.152531 3.090786 4.603197 4.219597 0.961799 2.654674 3.078442 4.423736 3.644398 1.662626 4.874342 4.408021 4.919799 4.738699 3.917175 0.000000 1.693119 2.228235 2.165447 4.780661 3.633323 1.544089 3.060793 3.643990 4.201513 3.592248 2.150975 4.658524 3.644645 4.138913 4.949571 4.196351 0.988548 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.5681,.5812,.6397;-2.2728,-.3415,.4506;-3.3572,.7,.1019;2.7525,.3852,1.9686;-.8735,-1.9015,-.2404;-.5047,2.8441,.4598;1.3666,.8244,-.875;1.7307,1.1545,-1.7022;.715,-1.8165,-.8826;.9163,-.8581,-.9505;.585,1.4004,-.6691;1.2683,-2.1166,-.1537;-1.7805,-1.9474,.1439;-1.6537,-2.3379,1.0135;3.0613,-.0705,1.1803;2.5128,.2963,.4661;-.754,2.3159,-.3043;-1.4264,1.6785,.0403; 1.6280121 1.0968415 0.7888837 -19.12574 -19.12308 -19.12277 -19.12206 -19.12199 -19.11585 -1.02865 -1.01844 -1.01742 -1.00550 -0.99941 -0.99797 -0.53727 -0.53332 -0.53270 -0.53072 -0.52973 -0.52460 -0.43616 -0.42958 -0.40388 -0.39912 -0.38691 -0.37154 -0.32763 -0.32598 -0.32408 -0.32169 -0.32053 -0.31685 0.00778 0.04423 0.04999 0.07259 0.08828 0.09084 0.11455 0.11756 0.13198 0.13575 0.14012 0.15042 0.16334 0.16584 0.17748 0.17825 0.19234 0.19875 0.20516 0.21674 0.21756 0.22564 0.24362 0.24783 0.25433 0.26237 0.28462 0.29123 0.30101 0.30272 0.31313 0.33316 0.33812 0.37057 0.42528 0.44497 0.48012 0.49694 0.50923 0.52073 0.55647 0.56259 0.57483 0.58952 0.60853 0.62478 0.64554 0.65433 0.89488 0.93843 0.95330 0.95408 0.96681 0.97259 0.99381 0.99689 1.01944 1.02368 1.03130 1.04295 1.07941 1.09201 1.10206 1.10671 1.11083 1.11925 1.20770 1.21735 1.26049 1.27050 1.28399 1.29954 1.31053 1.32507 1.33651 1.34025 1.36302 1.39893 1.40766 1.41359 1.42643 1.44696 1.44841 1.48453 1.56239 1.57879 1.60461 1.61542 1.63203 1.63817 1.68676 1.70885 1.76842 1.77294 1.79907 1.82579 2.01260 2.02539 2.03355 2.04267 2.05039 2.06095 2.26321 2.29312 2.33631 2.34937 2.38819 2.40976 2.45609 2.58576 2.59605 2.61626 2.64770 2.66053 2.69917 2.71467 2.71988 2.79502 2.80481 2.81020 3.07406 3.08596 3.09585 3.10226 3.10631 3.11286 3.11899 3.12688 3.15264 3.16506 3.16929 3.18814 3.29770 3.30478 3.32092 3.33316 3.33957 3.35720 3.62922 3.68003 3.69354 3.71034 3.73557 3.76460 3.89548 3.90371 3.91285 3.91363 3.93073 3.93323 4.95276 4.98989 4.99264 5.00021 5.01763 5.02210 5.33228 5.39758 5.40610 5.41237 5.42021 5.47361 5.64464 5.66518 5.67202 5.67992 5.68263 5.69781 49.87480 49.88157 49.88668 49.91982 49.92675 49.94622 1-A. -1.3200 2.5926 1.7913 3.4166 -51.5050 -39.7539 -37.4995 3.3214 -3.0494 -4.4080 -8.5855 3.1656 5.4200 3.3214 -3.0494 -4.4080 -75.3292 9.2495 5.2231 11.6584 20.3729 -23.6876 13.2607 9.0212 30.8666 5.2822 -1084.2058 -572.7537 -153.6588 -10.5141 -40.3702 1.9369 -10.0280 11.0645 -17.6102 -272.3720 -182.5691 -128.0905 -13.4735 -25.8174 40.0719 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3413,-2.3179,-1.1583;-1.0001,-2.2915,-.2333;-.819,-2.9962,-1.6036;-.171,3.9095,.8576;.2414,-1.4637,1.4783;-1.7315,.6076,-2.245;.9715,1.3224,-.722;1.7123,1.573,-1.2874;1.5098,-.241,1.4809;1.3507,.318,.6879;.2979,.9055,-1.3147;1.3883,.3537,2.2316;-.4333,-2.1803,1.424;-1.1619,-1.8854,1.984;.0579,3.0628,1.2584;.3674,2.5084,.5139;-.8935,.1309,-2.2878;-1.0752,-.7533,-1.8891; 0.000000 0.986212 0.000000 0.965073 1.551462 0.000000 6.649308 6.350587 7.359772 0.000000 3.191560 2.270741 3.601538 5.424625 0.000000 3.145142 3.603750 3.772529 4.792060 4.695329 0.000000 4.334828 4.145611 4.757427 3.239415 3.624462 3.183790 0.000000 4.947728 4.837606 5.233058 3.688793 4.362823 3.702503 0.965008 0.000000 4.405406 3.666445 4.746453 4.521042 1.761760 5.010879 2.754439 3.315929 0.000000 4.195634 3.631055 4.576323 3.904268 2.242691 4.264553 1.772192 2.368093 0.983148 0.000000 3.619597 3.615917 4.068682 3.736673 3.662933 2.252237 0.989339 1.564249 3.255561 2.337571 0.000000 5.106804 4.333323 5.550049 4.118526 2.277281 5.462385 3.136200 3.738293 0.965360 1.544499 3.750924 0.000000 2.740683 1.755077 3.159224 6.121685 0.985756 4.787442 4.341379 5.103187 2.745868 3.156895 4.190114 3.223663 0.000000 3.176955 2.260038 3.771278 5.985919 1.550149 4.942113 4.707859 5.560919 3.177287 3.584426 4.560862 3.402765 0.965140 0.000000 6.062176 5.658062 6.758113 0.964277 4.535599 4.637241 2.790344 3.381987 3.615606 3.087234 3.366374 3.171129 5.268697 5.147759 0.000000 5.385967 5.046536 6.015991 1.539801 4.089456 3.953465 1.816379 2.434875 3.130396 2.407334 2.432676 2.938567 4.842861 4.879078 0.978481 0.000000 2.733704 3.178120 3.202007 4.969184 4.244309 0.965091 2.710901 3.141650 4.485200 3.731784 1.722215 5.067597 4.396675 4.731375 4.698550 3.884758 0.000000 1.747281 2.261301 2.275549 5.486635 3.684789 1.552223 3.139943 3.680158 4.278062 3.697830 2.228616 4.926906 3.664021 4.036123 5.074760 4.300449 0.986808 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8204,.5504,.2716;-2.4386,-.3581,.3078;-3.3848,.5589,-.5111;3.7478,.6792,1.2993;-.8269,-1.9262,-.0087;-.5834,2.6819,.859;1.3505,.8393,-.8735;1.6677,1.2299,-1.6969;.6954,-1.8361,-.8908;.9391,-.884,-.9168;.595,1.4022,-.5716;1.3959,-2.257,-.3769;-1.7109,-1.9508,.4269;-1.5307,-2.1432,1.3553;3.1612,-.0464,1.056;2.56,.3319,.383;-.7548,2.3175,-.0181;-1.5096,1.6932,.1013; 1.6754557 1.0403277 0.7479325 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 5.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -5.19342385e-01 1.02001377e+00 7.04765037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001566117 0.000986221 -0.000443236 0.000589180 -0.000336951 0.001345510 -0.000234224 -0.002772053 -0.001772436 -0.003278081 0.000805410 0.000112037 0.001501030 0.001025613 0.000131688 -0.002700340 0.002498989 -0.001578796 -0.000078243 0.000625460 0.001803265 0.002329158 0.001060144 -0.001355980 0.001857819 -0.002225718 0.000855311 -0.000355937 0.001971566 -0.002425121 0.000215835 -0.000098503 -0.000248030 -0.000339499 0.001718547 0.002697329 0.000592534 -0.002222024 -0.001429873 -0.002656232 -0.000091313 0.003077192 0.000907073 0.002311347 0.002981005 0.002157392 -0.003591158 -0.003210197 0.001671123 -0.000565419 -0.001109449 -0.000612472 -0.001100156 0.000569781 0.003591158 0.001732531 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.874477389484 -458.874480913674 -0.000003524191 -458.874480942231 -0.000000028556 -458.874480945008 -0.000000002777 -458.874480946705 -0.000000001697 -458.874480946714 -0.000000000009 -458.874480947 6 4.572839636690e+02 -1.638387158897e+03 4.456867686931e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT19249.200S Fri Sep 30 03:21:35 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.764714 0.446037 0.318210 0.307493 0.454310 0.313297 -0.817136 0.328500 -0.742676 0.434658 0.477274 0.313888 -0.763212 0.313146 -0.719960 0.411157 -0.751458 0.441186 -0.00000 -19.12919 -19.12393 -19.12381 -19.12284 -19.12281 -19.11536 -1.02615 -1.01702 -1.01506 -1.00373 -0.99925 -0.99826 -0.53898 -0.53370 -0.53197 -0.53154 -0.53022 -0.52410 -0.43286 -0.42608 -0.40241 -0.39631 -0.38620 -0.37094 -0.32892 -0.32587 -0.32436 -0.32335 -0.32053 -0.31659 0.00752 0.04210 0.04926 0.07432 0.08343 0.08671 0.11624 0.12054 0.12962 0.13109 0.14067 0.15107 0.15760 0.17094 0.17160 0.17869 0.18604 0.19284 0.20478 0.21826 0.22134 0.23077 0.23806 0.24135 0.25280 0.26747 0.27940 0.28057 0.28865 0.29585 0.30132 0.32615 0.34812 0.35379 0.40429 0.43863 0.48463 0.50059 0.51416 0.52571 0.54680 0.56161 0.58461 0.59455 0.59681 0.61645 0.64091 0.64421 0.89917 0.94310 0.94495 0.95997 0.97337 0.98666 0.99044 1.00554 1.01887 1.02238 1.03184 1.04824 1.07548 1.08256 1.09345 1.09549 1.11375 1.11794 1.21036 1.23696 1.25443 1.28192 1.28424 1.29503 1.30279 1.30616 1.31641 1.33025 1.36105 1.37380 1.39216 1.39546 1.41213 1.42642 1.45787 1.50258 1.53122 1.56356 1.59420 1.61276 1.62546 1.63450 1.69701 1.72208 1.75188 1.76459 1.78765 1.80554 2.02228 2.02630 2.03370 2.03803 2.04565 2.05296 2.24728 2.27749 2.31030 2.33364 2.36529 2.37375 2.47646 2.56362 2.57399 2.57484 2.58901 2.62071 2.68760 2.69765 2.70804 2.75581 2.76883 2.78834 3.07036 3.08333 3.09650 3.09870 3.10762 3.11305 3.11967 3.12378 3.15244 3.16022 3.17099 3.18426 3.29084 3.29667 3.31211 3.32194 3.32837 3.34240 3.63974 3.69396 3.69807 3.70205 3.72987 3.74313 3.88506 3.89144 3.89749 3.91022 3.91912 3.92873 4.94093 4.98495 4.98965 4.99725 5.00581 5.02032 5.33112 5.37792 5.39103 5.40051 5.41173 5.46059 5.63487 5.65556 5.65712 5.66389 5.66658 5.69751 49.86386 49.87723 49.88025 49.90852 49.91489 49.93396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759848 0.439484 0.319551 0.315940 0.447980 0.315504 -0.786603 0.332206 -0.746348 0.426560 0.454771 0.319463 -0.757563 0.315566 -0.738947 0.414725 -0.747349 0.434910 0.00000 5.05793718e-01 1.14804888e+00 9.67208208e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2856 2.9180 0.2458 3.1982 -41.8593 -41.3657 -37.4494 5.8596 -1.3348 -3.1816 -1.6345 -1.1409 2.7753 5.8596 -1.3348 -3.1816 4.6424 3.7880 -1.2314 24.1616 30.8183 -24.0929 -2.5421 11.7923 25.6640 8.1284 -954.0481 -616.6889 -153.0404 80.1856 76.4935 -14.6456 2.6298 -22.7887 -25.1960 -272.6231 -178.6810 -107.4294 6.1620 -17.0085 35.5194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8744809 3.671E-9 6.975E-6 0.1245952,1.0793281,-1.2039233,0.4039954,-4.1276443,-3.204694 C01 [X(H12O6)] -0.2387353 0.8940305 -0.8525921 0.000006316 -0.000008047 0.000014926 0.000003283 -0.000000739 -0.000002417 0.000002256 -0.000001123 0.000003660 -0.000007118 0.000002791 -0.000005467 0.000009984 0.000006810 0.000002586 -0.000007713 -0.000007047 0.000004333 0.000014320 0.000008207 -0.000015650 -0.000011985 -0.000002613 -0.000009219 0.000011205 0.000005109 -0.000002897 -0.000005558 0.000006616 -0.000008227 -0.000007232 0.000000970 0.000007979 0.000001445 0.000002893 -0.000003084 0.000001279 -0.000002772 0.000001394 0.000011802 -0.000000725 0.000007653 -0.000002361 -0.000003939 -0.000003819 -0.000012266 0.000003966 0.000003661 -0.000003880 -0.000013011 0.000007796 -0.000003778 0.000002653 -0.000003207 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3413,-2.3179,-1.1583;-1.0001,-2.2915,-.2333;-.819,-2.9962,-1.6036;-.171,3.9095,.8576;.2414,-1.4637,1.4783;-1.7315,.6076,-2.245;.9715,1.3224,-.722;1.7123,1.573,-1.2874;1.5098,-.241,1.4809;1.3507,.318,.6879;.2979,.9055,-1.3147;1.3883,.3537,2.2316;-.4333,-2.1803,1.424;-1.1619,-1.8854,1.984;.0579,3.0628,1.2584;.3674,2.5084,.5139;-.8935,.1309,-2.2878;-1.0752,-.7533,-1.8891; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-solo CONF57 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3413,-2.3179,-1.1583;-1.0001,-2.2915,-.2333;-.819,-2.9962,-1.6036;-.171,3.9095,.8576;.2414,-1.4637,1.4783;-1.7315,.6076,-2.245;.9715,1.3224,-.722;1.7123,1.573,-1.2874;1.5098,-.241,1.4809;1.3507,.318,.6879;.2979,.9055,-1.3147;1.3883,.3537,2.2316;-.4333,-2.1803,1.424;-1.1619,-1.8854,1.984;.0579,3.0628,1.2584;.3674,2.5084,.5139;-.8935,.1309,-2.2878;-1.0752,-.7533,-1.8891; Optimization 6Agua-solo CONF57 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 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF57/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 7 7 9 9 11 13 15 17 2 3 18 13 15 9 13 17 8 10 11 16 10 12 17 14 16 18 0.9862 0.9651 1.7473 1.7551 0.9643 1.7618 0.9858 0.9651 0.965 1.7722 0.9893 1.8164 0.9831 0.9654 1.7222 0.9651 0.9785 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 8 8 8 10 10 11 5 5 10 2 2 5 4 6 6 11 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 17 17 17 3 18 18 10 11 16 11 16 16 10 12 12 5 14 14 16 11 18 18 105.3238 108.4005 110.7303 116.6836 106.3289 118.9734 112.5506 84.2532 117.1474 106.0764 109.7658 104.8654 108.6106 108.8753 105.227 104.8532 110.7024 105.35 107.5852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 7 7 1 1 9 7 7 7 1 2 5 10 11 16 18 2 5 10 11 16 18 13 13 9 17 15 17 13 13 9 17 15 17 4 6 1 5 12 4 4 6 1 5 12 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.9954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.25 178.2803 177.4231 173.2848 179.0918 178.441 175.9315 182.5482 179.5631 181.2573 177.8018 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 3 18 18 2 2 3 3 8 8 11 11 16 16 8 10 11 8 8 10 10 16 16 10 10 12 12 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 9 9 9 9 9 9 15 15 15 17 17 17 17 17 17 13 13 13 13 5 14 5 14 6 11 6 11 5 12 5 12 5 12 4 4 4 6 18 6 18 6 18 2 14 2 14 94.6919 -151.7102 -24.1733 89.4247 -100.0429 18.039 145.3088 -96.6093 -135.8713 108.8353 -12.2153 -127.5087 104.5781 -10.7153 55.9383 172.1801 -76.5542 -120.8283 125.0094 110.3514 -3.8109 16.1379 -98.0244 21.4063 -95.5955 134.6725 17.6707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00018 0.00044 0.00112 0.00154 0.00207 0.00306 0.00346 0.00386 0.00438 0.00649 0.00667 0.00808 0.01047 0.01158 0.01271 0.01335 0.01472 0.01512 0.01637 0.01672 0.01738 0.01856 0.01876 0.01931 0.01981 0.02008 0.02074 0.02114 0.02159 0.05480 0.05765 0.06390 0.06836 0.07142 0.13807 0.43122 0.43817 0.44911 0.45447 0.46231 0.48076 0.52620 0.52672 0.52689 0.52710 0.52777 0.52994 Angle between quadratic step and forces= 62.66 degrees. 1 2 3 0.00136665 0.00000160 0.00000000 0.00000088 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 1.86367 1.82372 3.30188 3.31661 1.82222 3.32924 1.86281 1.82376 1.82360 3.34896 1.86958 3.43246 1.85788 1.82427 3.25451 1.82385 1.84906 1.86480 1.83825 1.89195 1.93261 2.03651 1.85579 2.07648 1.96438 1.47050 2.04461 1.85138 1.91577 1.83025 1.89561 1.90023 1.83656 1.83003 1.93212 1.83870 1.87772 3.10661 3.12850 3.11158 3.09662 3.02439 3.12574 3.11438 3.07058 3.18607 3.13397 3.16354 3.10323 1.65268 -2.64784 -0.42190 1.56076 -1.74608 0.31484 2.53612 -1.68615 -2.37140 1.89954 -0.21320 -2.22545 1.82523 -0.18702 0.97631 3.00511 -1.33612 -2.10885 2.18183 1.92600 -0.06651 0.28166 -1.71085 0.37361 -1.66846 2.35048 0.30841 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -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 -0.00001 -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 -0.00002 -0.00000 0.00008 -0.00012 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00066 0.00001 0.00000 0.00009 -0.00000 -0.00005 -0.00002 0.00001 -0.00023 -0.00030 0.00091 0.00002 0.00223 -0.00072 -0.00099 -0.00169 0.00037 -0.00081 -0.00001 0.00008 0.00076 0.00004 -0.00004 0.00001 -0.00001 0.00053 0.00008 0.00018 0.00010 0.00023 0.00019 0.00003 0.00024 0.00010 -0.00010 -0.00009 0.00039 -0.00009 0.00058 0.00108 0.00111 0.00160 -0.00026 0.00002 0.00003 0.00031 0.00126 0.00199 0.00138 0.00212 -0.00089 -0.00016 -0.00156 -0.00073 -0.00211 0.00023 -0.00008 -0.00050 -0.00081 0.00174 0.00143 -0.00143 -0.00243 -0.00162 -0.00262 -0.00002 -0.00000 0.00008 -0.00012 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00066 0.00001 0.00000 0.00009 -0.00000 -0.00005 -0.00002 0.00001 -0.00023 -0.00030 0.00091 0.00002 0.00223 -0.00072 -0.00099 -0.00169 0.00037 -0.00081 -0.00001 0.00008 0.00076 0.00004 -0.00004 0.00001 -0.00001 0.00053 0.00008 0.00018 0.00010 0.00023 0.00019 0.00003 0.00024 0.00010 -0.00010 -0.00009 0.00039 -0.00009 0.00058 0.00108 0.00111 0.00160 -0.00026 0.00002 0.00003 0.00031 0.00126 0.00199 0.00138 0.00212 -0.00089 -0.00016 -0.00156 -0.00073 -0.00211 0.00023 -0.00008 -0.00050 -0.00081 0.00174 0.00143 -0.00143 -0.00243 -0.00162 -0.00262 1.86365 1.82372 3.30196 3.31649 1.82223 3.32928 1.86282 1.82376 1.82359 3.34898 1.86956 3.43312 1.85789 1.82427 3.25460 1.82385 1.84901 1.86477 1.83825 1.89172 1.93230 2.03742 1.85581 2.07871 1.96366 1.46951 2.04292 1.85175 1.91496 1.83024 1.89569 1.90099 1.83659 1.82999 1.93214 1.83869 1.87824 3.10668 3.12869 3.11168 3.09685 3.02458 3.12577 3.11462 3.07069 3.18597 3.13388 3.16393 3.10313 1.65327 -2.64676 -0.42080 1.56236 -1.74634 0.31486 2.53615 -1.68584 -2.37014 1.90153 -0.21181 -2.22333 1.82434 -0.18718 0.97475 3.00438 -1.33823 -2.10863 2.18175 1.92549 -0.06732 0.28340 -1.70942 0.37218 -1.67089 2.34886 0.30579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.003885 0.001367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.527528e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 276.5455531474 18 18 18 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) -0.0122248878 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986212 0.000000 0.965073 1.551462 0.000000 6.649308 6.350587 7.359772 0.000000 3.191560 2.270741 3.601538 5.424625 0.000000 3.145142 3.603750 3.772529 4.792060 4.695329 0.000000 4.334828 4.145611 4.757427 3.239415 3.624462 3.183790 0.000000 4.947728 4.837606 5.233058 3.688793 4.362823 3.702503 0.965008 0.000000 4.405406 3.666445 4.746453 4.521042 1.761760 5.010879 2.754439 3.315929 0.000000 4.195634 3.631055 4.576323 3.904268 2.242691 4.264553 1.772192 2.368093 0.983148 0.000000 3.619597 3.615917 4.068682 3.736673 3.662933 2.252237 0.989339 1.564249 3.255561 2.337571 0.000000 5.106804 4.333323 5.550049 4.118526 2.277281 5.462385 3.136200 3.738293 0.965360 1.544499 3.750924 0.000000 2.740683 1.755077 3.159224 6.121685 0.985756 4.787442 4.341379 5.103187 2.745868 3.156895 4.190114 3.223663 0.000000 3.176955 2.260038 3.771278 5.985919 1.550149 4.942113 4.707859 5.560919 3.177287 3.584426 4.560862 3.402765 0.965140 0.000000 6.062176 5.658062 6.758113 0.964277 4.535599 4.637241 2.790344 3.381987 3.615606 3.087234 3.366374 3.171129 5.268697 5.147759 0.000000 5.385967 5.046536 6.015991 1.539801 4.089456 3.953465 1.816379 2.434875 3.130396 2.407334 2.432676 2.938567 4.842861 4.879078 0.978481 0.000000 2.733704 3.178120 3.202007 4.969184 4.244309 0.965091 2.710901 3.141650 4.485200 3.731784 1.722215 5.067597 4.396675 4.731375 4.698550 3.884758 0.000000 1.747281 2.261301 2.275549 5.486635 3.684789 1.552223 3.139943 3.680158 4.278062 3.697830 2.228616 4.926906 3.664021 4.036123 5.074760 4.300449 0.986808 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8204,.5504,.2716;-2.4386,-.3581,.3078;-3.3848,.5589,-.5111;3.7478,.6792,1.2993;-.8269,-1.9262,-.0087;-.5834,2.6819,.859;1.3505,.8393,-.8735;1.6677,1.2299,-1.6969;.6954,-1.8361,-.8908;.9391,-.884,-.9168;.595,1.4022,-.5716;1.3959,-2.257,-.3769;-1.7109,-1.9508,.4269;-1.5307,-2.1432,1.3553;3.1612,-.0464,1.056;2.56,.3319,.383;-.7548,2.3175,-.0181;-1.5096,1.6932,.1013; 1.6754557 1.0403277 0.7479325 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= 204 RedAO= T EigKep= 5.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874480946713 -458.874480947 1 4.572839635460e+02 -1.638387157371e+03 4.456867672899e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929654. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.50D+01 1.44D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 8.09D-01 1.25D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.17D-02 1.40D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.16D-05 7.84D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.50D-08 2.82D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.60D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.96D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.607 -0.913 63.914 -0.390 -0.469 60.225 60.394 -0.638 58.847 0.676 -0.814 57.082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1342.500S Fri Sep 30 03:24:23 2022 -19.12919 -19.12393 -19.12381 -19.12284 -19.12281 -19.11536 -1.02615 -1.01702 -1.01506 -1.00373 -0.99925 -0.99826 -0.53898 -0.53370 -0.53197 -0.53154 -0.53022 -0.52410 -0.43286 -0.42608 -0.40241 -0.39631 -0.38620 -0.37094 -0.32892 -0.32587 -0.32436 -0.32335 -0.32053 -0.31659 0.00752 0.04210 0.04926 0.07432 0.08343 0.08671 0.11624 0.12054 0.12962 0.13109 0.14067 0.15107 0.15760 0.17094 0.17160 0.17869 0.18604 0.19284 0.20478 0.21826 0.22134 0.23077 0.23806 0.24135 0.25280 0.26747 0.27940 0.28057 0.28865 0.29585 0.30132 0.32615 0.34812 0.35379 0.40429 0.43863 0.48463 0.50059 0.51416 0.52571 0.54680 0.56161 0.58461 0.59455 0.59681 0.61645 0.64091 0.64421 0.89917 0.94310 0.94495 0.95997 0.97337 0.98666 0.99044 1.00554 1.01887 1.02238 1.03184 1.04824 1.07548 1.08256 1.09345 1.09549 1.11375 1.11794 1.21036 1.23696 1.25443 1.28192 1.28424 1.29503 1.30279 1.30616 1.31641 1.33025 1.36105 1.37380 1.39216 1.39546 1.41213 1.42642 1.45787 1.50258 1.53122 1.56356 1.59420 1.61276 1.62546 1.63450 1.69701 1.72208 1.75188 1.76459 1.78765 1.80554 2.02228 2.02630 2.03370 2.03803 2.04565 2.05296 2.24728 2.27749 2.31030 2.33364 2.36529 2.37375 2.47646 2.56362 2.57399 2.57484 2.58901 2.62071 2.68760 2.69765 2.70804 2.75581 2.76883 2.78834 3.07036 3.08333 3.09650 3.09870 3.10762 3.11305 3.11967 3.12378 3.15244 3.16022 3.17099 3.18426 3.29084 3.29667 3.31211 3.32194 3.32837 3.34240 3.63974 3.69396 3.69807 3.70205 3.72987 3.74313 3.88506 3.89144 3.89749 3.91022 3.91912 3.92873 4.94093 4.98495 4.98965 4.99725 5.00581 5.02032 5.33112 5.37792 5.39103 5.40051 5.41173 5.46059 5.63487 5.65556 5.65712 5.66389 5.66658 5.69751 49.86386 49.87723 49.88025 49.90852 49.91489 49.93396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759848 0.439484 0.319551 0.315940 0.447980 0.315504 -0.786603 0.332206 -0.746348 0.426560 0.454771 0.319463 -0.757563 0.315566 -0.738947 0.414725 -0.747349 0.434910 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.000813 0.000374 -0.000326 0.005983 -0.008282 0.003065 0.00000 5.05793774e-01 1.14804866e+00 9.67209426e-02 6.56070683e+01 -9.12919686e-01 6.39139923e+01 -3.90491102e-01 -4.69347517e-01 6.02250230e+01 -8.7655 -0.0002 0.0009 0.0012 11.1845 12.5193 18.3372 21.2691 33.2627 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 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6381 20.7908 33.0602 41.9015 64.5023 68.0434 117.5045 175.1606 182.4602 211.4337 216.1862 226.3933 239.3176 255.5404 264.8727 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0.441542e+08 7.644972 17.603198 0.760125e+06 5.880885 13.541239 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2856 2.9180 0.2458 3.1982 -41.8593 -41.3657 -37.4494 5.8596 -1.3348 -3.1816 -1.6345 -1.1409 2.7753 5.8596 -1.3348 -3.1816 4.6424 3.7880 -1.2314 24.1616 30.8183 -24.0929 -2.5421 11.7923 25.6640 8.1284 -954.0482 -616.6889 -153.0404 80.1856 76.4934 -14.6456 2.6298 -22.7887 -25.1960 -272.6231 -178.6810 -107.4293 6.1620 -17.0085 35.5194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8744809 1.966E-9 6.976E-6 0.1440983 0.1604965 -458.7139845 -458.7130403 -458.7759535 0.1245957,1.0793261,-1.2039218,0.4039956,-4.1276441,-3.2046927 C01 [X(H12O6)] -0.2387354 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0.000008209 -0.000015632 -0.000011967 -0.000002609 -0.000009230 0.000011204 0.000005108 -0.000002899 -0.000005560 0.000006614 -0.000008227 -0.000007249 0.000000957 0.000007967 0.000001443 0.000002892 -0.000003085 0.000001287 -0.000002800 0.000001378 0.000011775 -0.000000715 0.000007668 -0.000002357 -0.000003936 -0.000003858 -0.000012280 0.000003999 0.000003694 -0.000003868 -0.000013015 0.000007800 -0.000003777 0.000002654 -0.000003210 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3413,-2.3179,-1.1583;-1.0001,-2.2915,-.2333;-.819,-2.9962,-1.6036;-.171,3.9095,.8576;.2414,-1.4637,1.4783;-1.7315,.6076,-2.245;.9715,1.3224,-.722;1.7123,1.573,-1.2874;1.5098,-.241,1.4809;1.3507,.318,.6879;.2979,.9055,-1.3147;1.3883,.3537,2.2316;-.4333,-2.1803,1.424;-1.1619,-1.8854,1.984;.0579,3.0628,1.2584;.3674,2.5084,.5139;-.8935,.1309,-2.2878;-1.0752,-.7533,-1.8891; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3413,-2.3179,-1.1583;-1.0001,-2.2915,-.2333;-.819,-2.9962,-1.6036;-.171,3.9095,.8576;.2414,-1.4637,1.4783;-1.7315,.6076,-2.245;.9715,1.3224,-.722;1.7123,1.573,-1.2874;1.5098,-.241,1.4809;1.3507,.318,.6879;.2979,.9055,-1.3147;1.3883,.3537,2.2316;-.4333,-2.1803,1.424;-1.1619,-1.8854,1.984;.0579,3.0628,1.2584;.3674,2.5084,.5139;-.8935,.1309,-2.2878;-1.0752,-.7533,-1.8891; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF57 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 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 276.5455531474 18 18 18 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) -0.0122248878 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986212 0.000000 0.965073 1.551462 0.000000 6.649308 6.350587 7.359772 0.000000 3.191560 2.270741 3.601538 5.424625 0.000000 3.145142 3.603750 3.772529 4.792060 4.695329 0.000000 4.334828 4.145611 4.757427 3.239415 3.624462 3.183790 0.000000 4.947728 4.837606 5.233058 3.688793 4.362823 3.702503 0.965008 0.000000 4.405406 3.666445 4.746453 4.521042 1.761760 5.010879 2.754439 3.315929 0.000000 4.195634 3.631055 4.576323 3.904268 2.242691 4.264553 1.772192 2.368093 0.983148 0.000000 3.619597 3.615917 4.068682 3.736673 3.662933 2.252237 0.989339 1.564249 3.255561 2.337571 0.000000 5.106804 4.333323 5.550049 4.118526 2.277281 5.462385 3.136200 3.738293 0.965360 1.544499 3.750924 0.000000 2.740683 1.755077 3.159224 6.121685 0.985756 4.787442 4.341379 5.103187 2.745868 3.156895 4.190114 3.223663 0.000000 3.176955 2.260038 3.771278 5.985919 1.550149 4.942113 4.707859 5.560919 3.177287 3.584426 4.560862 3.402765 0.965140 0.000000 6.062176 5.658062 6.758113 0.964277 4.535599 4.637241 2.790344 3.381987 3.615606 3.087234 3.366374 3.171129 5.268697 5.147759 0.000000 5.385967 5.046536 6.015991 1.539801 4.089456 3.953465 1.816379 2.434875 3.130396 2.407334 2.432676 2.938567 4.842861 4.879078 0.978481 0.000000 2.733704 3.178120 3.202007 4.969184 4.244309 0.965091 2.710901 3.141650 4.485200 3.731784 1.722215 5.067597 4.396675 4.731375 4.698550 3.884758 0.000000 1.747281 2.261301 2.275549 5.486635 3.684789 1.552223 3.139943 3.680158 4.278062 3.697830 2.228616 4.926906 3.664021 4.036123 5.074760 4.300449 0.986808 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8204,.5504,.2716;-2.4386,-.3581,.3078;-3.3848,.5589,-.5111;3.7478,.6792,1.2993;-.8269,-1.9262,-.0087;-.5834,2.6819,.859;1.3505,.8393,-.8735;1.6677,1.2299,-1.6969;.6954,-1.8361,-.8908;.9391,-.884,-.9168;.595,1.4022,-.5716;1.3959,-2.257,-.3769;-1.7109,-1.9508,.4269;-1.5307,-2.1432,1.3553;3.1612,-.0464,1.056;2.56,.3319,.383;-.7548,2.3175,-.0181;-1.5096,1.6932,.1013; 1.6754557 1.0403277 0.7479325 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= 204 RedAO= T EigKep= 5.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874480946713 -458.874480947 1 4.572839639878e+02 -1.638387157682e+03 4.456867671589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT42.500S Fri Sep 30 03:24:29 2022 -19.12919 -19.12393 -19.12381 -19.12284 -19.12281 -19.11536 -1.02615 -1.01702 -1.01506 -1.00373 -0.99925 -0.99826 -0.53898 -0.53370 -0.53197 -0.53154 -0.53022 -0.52410 -0.43286 -0.42608 -0.40241 -0.39631 -0.38620 -0.37094 -0.32892 -0.32587 -0.32436 -0.32335 -0.32053 -0.31659 0.00752 0.04210 0.04926 0.07432 0.08343 0.08671 0.11624 0.12054 0.12962 0.13109 0.14067 0.15107 0.15760 0.17094 0.17160 0.17869 0.18604 0.19284 0.20478 0.21826 0.22134 0.23077 0.23806 0.24135 0.25280 0.26747 0.27940 0.28057 0.28865 0.29585 0.30132 0.32615 0.34812 0.35379 0.40429 0.43863 0.48463 0.50059 0.51416 0.52571 0.54680 0.56161 0.58461 0.59455 0.59681 0.61645 0.64091 0.64421 0.89917 0.94310 0.94495 0.95997 0.97337 0.98666 0.99044 1.00554 1.01887 1.02238 1.03184 1.04824 1.07548 1.08256 1.09345 1.09549 1.11375 1.11794 1.21036 1.23696 1.25443 1.28192 1.28424 1.29503 1.30279 1.30616 1.31641 1.33025 1.36105 1.37380 1.39216 1.39546 1.41213 1.42642 1.45787 1.50258 1.53122 1.56356 1.59420 1.61276 1.62546 1.63450 1.69701 1.72208 1.75188 1.76459 1.78765 1.80554 2.02228 2.02630 2.03370 2.03803 2.04565 2.05296 2.24728 2.27749 2.31030 2.33364 2.36529 2.37375 2.47646 2.56362 2.57399 2.57484 2.58901 2.62071 2.68760 2.69765 2.70804 2.75581 2.76883 2.78834 3.07036 3.08333 3.09650 3.09870 3.10762 3.11305 3.11967 3.12378 3.15244 3.16022 3.17099 3.18426 3.29084 3.29667 3.31211 3.32194 3.32837 3.34240 3.63974 3.69396 3.69807 3.70205 3.72987 3.74313 3.88506 3.89144 3.89749 3.91022 3.91912 3.92873 4.94093 4.98495 4.98965 4.99725 5.00581 5.02032 5.33112 5.37792 5.39103 5.40051 5.41173 5.46059 5.63487 5.65556 5.65712 5.66389 5.66658 5.69751 49.86386 49.87723 49.88025 49.90852 49.91489 49.93396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759848 0.439484 0.319551 0.315940 0.447980 0.315504 -0.786603 0.332206 -0.746348 0.426560 0.454771 0.319463 -0.757563 0.315566 -0.738948 0.414725 -0.747349 0.434910 -0.00000 1.2856 2.9180 0.2458 3.1982 -41.8593 -41.3657 -37.4494 5.8596 -1.3348 -3.1816 -1.6345 -1.1409 2.7753 5.8596 -1.3348 -3.1816 4.6424 3.7880 -1.2314 24.1616 30.8183 -24.0929 -2.5421 11.7923 25.6640 8.1284 -954.0480 -616.6889 -153.0404 80.1856 76.4935 -14.6456 2.6298 -22.7887 -25.1960 -272.6231 -178.6810 -107.4294 6.1620 -17.0085 35.5194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF57water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8744809 RMSD=2.165e-09 Dipole=-0.2387352,0.8940304,-0.8525922 Quadrupole=0.1245949,1.0793294,-1.2039243,0.4039953,-4.1276444,-3.204695 PG=C01 [X(H12O6)] 0 -1.3413298802 -2.3178807409 -1.1582506059 0 -1.0000695402 -2.2915352649 -0.2333389005 0 -0.8189692967 -2.9962335734 -1.6036078063 0 -0.1709920635 3.9094588988 0.8576489431 0 0.2414493434 -1.4637393974 1.4782829823 0 -1.7315128371 0.6076294742 -2.2450177573 0 0.9714926309 1.322354432 -0.7220443748 0 1.712272812 1.5729841766 -1.28743742 0 1.5097938753 -0.2409997318 1.4809280252 0 1.3507441676 0.3179658399 0.6879332046 0 0.2978561027 0.9054835083 -1.3146865712 0 1.3883334555 0.3537419034 2.2315606881 0 -0.4332837943 -2.1803284422 1.4239727009 0 -1.1618975806 -1.8854214198 1.9840143479 0 0.0579173215 3.0628082701 1.2584151277 0 0.3673681371 2.5083869258 0.5139142432 0 -0.8934547732 0.1309420717 -2.2877686402 0 -1.0752312885 -0.7532561077 -1.8890949713 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3413,-2.3179,-1.1583;-1.0001,-2.2915,-.2333;-.819,-2.9962,-1.6036;-.171,3.9095,.8576;.2414,-1.4637,1.4783;-1.7315,.6076,-2.245;.9715,1.3224,-.722;1.7123,1.573,-1.2874;1.5098,-.241,1.4809;1.3507,.318,.6879;.2979,.9055,-1.3147;1.3883,.3537,2.2316;-.4333,-2.1803,1.424;-1.1619,-1.8854,1.984;.0579,3.0628,1.2584;.3674,2.5084,.5139;-.8935,.1309,-2.2878;-1.0752,-.7533,-1.8891; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF57 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 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 276.5455531474 18 18 18 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) -0.0122248878 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986212 0.000000 0.965073 1.551462 0.000000 6.649308 6.350587 7.359772 0.000000 3.191560 2.270741 3.601538 5.424625 0.000000 3.145142 3.603750 3.772529 4.792060 4.695329 0.000000 4.334828 4.145611 4.757427 3.239415 3.624462 3.183790 0.000000 4.947728 4.837606 5.233058 3.688793 4.362823 3.702503 0.965008 0.000000 4.405406 3.666445 4.746453 4.521042 1.761760 5.010879 2.754439 3.315929 0.000000 4.195634 3.631055 4.576323 3.904268 2.242691 4.264553 1.772192 2.368093 0.983148 0.000000 3.619597 3.615917 4.068682 3.736673 3.662933 2.252237 0.989339 1.564249 3.255561 2.337571 0.000000 5.106804 4.333323 5.550049 4.118526 2.277281 5.462385 3.136200 3.738293 0.965360 1.544499 3.750924 0.000000 2.740683 1.755077 3.159224 6.121685 0.985756 4.787442 4.341379 5.103187 2.745868 3.156895 4.190114 3.223663 0.000000 3.176955 2.260038 3.771278 5.985919 1.550149 4.942113 4.707859 5.560919 3.177287 3.584426 4.560862 3.402765 0.965140 0.000000 6.062176 5.658062 6.758113 0.964277 4.535599 4.637241 2.790344 3.381987 3.615606 3.087234 3.366374 3.171129 5.268697 5.147759 0.000000 5.385967 5.046536 6.015991 1.539801 4.089456 3.953465 1.816379 2.434875 3.130396 2.407334 2.432676 2.938567 4.842861 4.879078 0.978481 0.000000 2.733704 3.178120 3.202007 4.969184 4.244309 0.965091 2.710901 3.141650 4.485200 3.731784 1.722215 5.067597 4.396675 4.731375 4.698550 3.884758 0.000000 1.747281 2.261301 2.275549 5.486635 3.684789 1.552223 3.139943 3.680158 4.278062 3.697830 2.228616 4.926906 3.664021 4.036123 5.074760 4.300449 0.986808 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8204,.5504,.2716;-2.4386,-.3581,.3078;-3.3848,.5589,-.5111;3.7478,.6792,1.2993;-.8269,-1.9262,-.0087;-.5834,2.6819,.859;1.3505,.8393,-.8735;1.6677,1.2299,-1.6969;.6954,-1.8361,-.8908;.9391,-.884,-.9168;.595,1.4022,-.5716;1.3959,-2.257,-.3769;-1.7109,-1.9508,.4269;-1.5307,-2.1432,1.3553;3.1612,-.0464,1.056;2.56,.3319,.383;-.7548,2.3175,-.0181;-1.5096,1.6932,.1013; 1.6754557 1.0403277 0.7479325 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= 204 RedAO= T EigKep= 5.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874480946713 -458.874480947 1 4.572839639878e+02 -1.638387157682e+03 4.456867671589e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. 1 Singlet-A 7.8930 157.08 0.0132 0.000 30 31 0.65408 30 32 -0.20891 -458.584419432 2 Singlet-A 7.9759 155.45 0.0241 0.000 28 31 0.17609 29 31 0.64344 29 33 -0.10151 30 31 -0.10208 3 Singlet-A 8.0435 154.14 0.0251 0.000 26 33 -0.11009 27 31 -0.26040 28 31 0.59326 29 31 -0.17510 29 32 -0.10459 4 Singlet-A 8.0916 153.23 0.0854 0.000 26 31 -0.17572 27 31 0.58528 27 32 0.13052 28 31 0.26563 5 Singlet-A 8.1167 152.75 0.1735 0.000 25 31 0.11993 26 31 0.63080 27 31 0.19414 6 Singlet-A 8.1572 151.99 0.1262 0.000 25 31 0.66169 26 31 -0.14004 7 Singlet-A 8.8600 139.94 0.0234 0.000 30 31 0.23576 30 32 0.59834 30 34 0.26174 8 Singlet-A 9.0096 137.61 0.0124 0.000 26 31 0.10611 26 32 -0.10866 27 32 -0.15181 28 31 0.11528 28 32 -0.19945 29 31 -0.14001 29 32 0.57493 9 Singlet-A 9.0784 136.57 0.0400 0.000 24 31 0.16442 26 32 0.12632 27 31 -0.17642 27 32 0.42601 27 33 -0.12358 28 32 0.27798 29 32 0.23335 29 33 -0.20109 29 36 -0.11021 10 Singlet-A 9.1124 136.06 0.0103 0.000 26 32 0.19896 27 32 -0.18198 28 32 0.33869 28 33 0.14923 29 31 0.12688 29 32 0.13760 29 33 0.41519 30 33 0.16124 11 Singlet-A 9.1474 135.54 0.0033 0.000 24 31 0.21921 26 31 -0.13459 26 32 0.36478 26 33 0.24121 28 32 -0.29744 28 33 -0.30429 29 33 0.11076 12 Singlet-A 9.1991 134.78 0.0213 0.000 24 31 -0.13741 26 32 -0.18433 27 32 0.33784 28 32 -0.25096 28 33 0.19329 29 33 0.21799 30 33 0.38849 13 Singlet-A 9.2288 134.35 0.0099 0.000 27 32 -0.20424 28 32 0.13657 28 33 -0.16620 29 33 -0.30561 30 33 0.52937 14 Singlet-A 9.2541 133.98 0.0291 0.000 24 31 0.10176 25 32 0.33856 26 32 0.27398 26 33 -0.11759 27 33 -0.11880 28 32 -0.22689 28 33 0.39713 15 Singlet-A 9.2751 133.67 0.0029 0.000 25 32 0.49578 26 32 -0.29022 26 33 0.19992 27 33 -0.11553 28 33 -0.14743 29 33 0.18416 16 Singlet-A 9.2992 133.33 0.0173 0.000 24 31 -0.14885 25 32 0.25062 26 32 0.14360 26 33 -0.30193 27 32 0.16285 27 33 0.39999 28 33 -0.19004 29 32 0.16622 17 Singlet-A 9.3522 132.57 0.0121 0.000 24 31 -0.24835 25 33 0.10407 26 33 0.46391 27 33 0.31858 28 33 0.16820 29 33 -0.19707 18 Singlet-A 9.3753 132.25 0.0076 0.000 24 31 -0.21192 25 32 0.13780 25 33 0.54645 25 34 0.11073 25 36 -0.10069 26 32 0.12801 27 33 -0.25880 19 Singlet-A 9.4318 131.45 0.0369 0.000 24 31 0.48262 25 33 0.33481 26 32 -0.18072 27 33 0.26509 20 Singlet-A 9.6174 128.92 0.0059 0.000 30 32 -0.28159 30 34 0.62201 PT1315.800S Fri Sep 30 03:27:14 2022 -19.12919 -19.12393 -19.12381 -19.12284 -19.12281 -19.11536 -1.02615 -1.01702 -1.01506 -1.00373 -0.99925 -0.99826 -0.53898 -0.53370 -0.53197 -0.53154 -0.53022 -0.52410 -0.43286 -0.42608 -0.40241 -0.39631 -0.38620 -0.37094 -0.32892 -0.32587 -0.32436 -0.32335 -0.32053 -0.31659 0.00752 0.04210 0.04926 0.07432 0.08343 0.08671 0.11624 0.12054 0.12962 0.13109 0.14067 0.15107 0.15760 0.17094 0.17160 0.17869 0.18604 0.19284 0.20478 0.21826 0.22134 0.23077 0.23806 0.24135 0.25280 0.26747 0.27940 0.28057 0.28865 0.29585 0.30132 0.32615 0.34812 0.35379 0.40429 0.43863 0.48463 0.50059 0.51416 0.52571 0.54680 0.56161 0.58461 0.59455 0.59681 0.61645 0.64091 0.64421 0.89917 0.94310 0.94495 0.95997 0.97337 0.98666 0.99044 1.00554 1.01887 1.02238 1.03184 1.04824 1.07548 1.08256 1.09345 1.09549 1.11375 1.11794 1.21036 1.23696 1.25443 1.28192 1.28424 1.29503 1.30279 1.30616 1.31641 1.33025 1.36105 1.37380 1.39216 1.39546 1.41213 1.42642 1.45787 1.50258 1.53122 1.56356 1.59420 1.61276 1.62546 1.63450 1.69701 1.72208 1.75188 1.76459 1.78765 1.80554 2.02228 2.02630 2.03370 2.03803 2.04565 2.05296 2.24728 2.27749 2.31030 2.33364 2.36529 2.37375 2.47646 2.56362 2.57399 2.57484 2.58901 2.62071 2.68760 2.69765 2.70804 2.75581 2.76883 2.78834 3.07036 3.08333 3.09650 3.09870 3.10762 3.11305 3.11967 3.12378 3.15244 3.16022 3.17099 3.18426 3.29084 3.29667 3.31211 3.32194 3.32837 3.34240 3.63974 3.69396 3.69807 3.70205 3.72987 3.74313 3.88506 3.89144 3.89749 3.91022 3.91912 3.92873 4.94093 4.98495 4.98965 4.99725 5.00581 5.02032 5.33112 5.37792 5.39103 5.40051 5.41173 5.46059 5.63487 5.65556 5.65712 5.66389 5.66658 5.69751 49.86386 49.87723 49.88025 49.90852 49.91489 49.93396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759848 0.439484 0.319551 0.315940 0.447980 0.315504 -0.786603 0.332206 -0.746348 0.426560 0.454771 0.319463 -0.757563 0.315566 -0.738948 0.414725 -0.747349 0.434910 -0.00000 1.2856 2.9180 0.2458 3.1982 -41.8593 -41.3657 -37.4494 5.8596 -1.3348 -3.1816 -1.6345 -1.1409 2.7753 5.8596 -1.3348 -3.1816 4.6424 3.7880 -1.2314 24.1616 30.8183 -24.0929 -2.5421 11.7923 25.6640 8.1284 -954.0480 -616.6889 -153.0404 80.1856 76.4935 -14.6456 2.6298 -22.7887 -25.1960 -272.6231 -178.6810 -107.4294 6.1620 -17.0085 35.5194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 30-Sep-2022 0 Electronicspectrum 6Agua-solo CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8744809 RMSD=2.165e-09 PG=C01 [X(H12O6)] 0 -1.3413298802 -2.3178807409 -1.1582506059 0 -1.0000695402 -2.2915352649 -0.2333389005 0 -0.8189692967 -2.9962335734 -1.6036078063 0 -0.1709920635 3.9094588988 0.8576489431 0 0.2414493434 -1.4637393974 1.4782829823 0 -1.7315128371 0.6076294742 -2.2450177573 0 0.9714926309 1.322354432 -0.7220443748 0 1.712272812 1.5729841766 -1.28743742 0 1.5097938753 -0.2409997318 1.4809280252 0 1.3507441676 0.3179658399 0.6879332046 0 0.2978561027 0.9054835083 -1.3146865712 0 1.3883334555 0.3537419034 2.2315606881 0 -0.4332837943 -2.1803284422 1.4239727009 0 -1.1618975806 -1.8854214198 1.9840143479 0 0.0579173215 3.0628082701 1.2584151277 0 0.3673681371 2.5083869258 0.5139142432 0 -0.8934547732 0.1309420717 -2.2877686402 0 -1.0752312885 -0.7532561077 -1.8890949713 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3413,-2.3179,-1.1583;-1.0001,-2.2915,-.2333;-.819,-2.9962,-1.6036;-.171,3.9095,.8576;.2414,-1.4637,1.4783;-1.7315,.6076,-2.245;.9715,1.3224,-.722;1.7123,1.573,-1.2874;1.5098,-.241,1.4809;1.3507,.318,.6879;.2979,.9055,-1.3147;1.3883,.3537,2.2316;-.4333,-2.1803,1.424;-1.1619,-1.8854,1.984;.0579,3.0628,1.2584;.3674,2.5084,.5139;-.8935,.1309,-2.2878;-1.0752,-.7533,-1.8891; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF57 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 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 276.5455531474 18 18 18 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) -0.0122248878 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986212 0.000000 0.965073 1.551462 0.000000 6.649308 6.350587 7.359772 0.000000 3.191560 2.270741 3.601538 5.424625 0.000000 3.145142 3.603750 3.772529 4.792060 4.695329 0.000000 4.334828 4.145611 4.757427 3.239415 3.624462 3.183790 0.000000 4.947728 4.837606 5.233058 3.688793 4.362823 3.702503 0.965008 0.000000 4.405406 3.666445 4.746453 4.521042 1.761760 5.010879 2.754439 3.315929 0.000000 4.195634 3.631055 4.576323 3.904268 2.242691 4.264553 1.772192 2.368093 0.983148 0.000000 3.619597 3.615917 4.068682 3.736673 3.662933 2.252237 0.989339 1.564249 3.255561 2.337571 0.000000 5.106804 4.333323 5.550049 4.118526 2.277281 5.462385 3.136200 3.738293 0.965360 1.544499 3.750924 0.000000 2.740683 1.755077 3.159224 6.121685 0.985756 4.787442 4.341379 5.103187 2.745868 3.156895 4.190114 3.223663 0.000000 3.176955 2.260038 3.771278 5.985919 1.550149 4.942113 4.707859 5.560919 3.177287 3.584426 4.560862 3.402765 0.965140 0.000000 6.062176 5.658062 6.758113 0.964277 4.535599 4.637241 2.790344 3.381987 3.615606 3.087234 3.366374 3.171129 5.268697 5.147759 0.000000 5.385967 5.046536 6.015991 1.539801 4.089456 3.953465 1.816379 2.434875 3.130396 2.407334 2.432676 2.938567 4.842861 4.879078 0.978481 0.000000 2.733704 3.178120 3.202007 4.969184 4.244309 0.965091 2.710901 3.141650 4.485200 3.731784 1.722215 5.067597 4.396675 4.731375 4.698550 3.884758 0.000000 1.747281 2.261301 2.275549 5.486635 3.684789 1.552223 3.139943 3.680158 4.278062 3.697830 2.228616 4.926906 3.664021 4.036123 5.074760 4.300449 0.986808 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8204,.5504,.2716;-2.4386,-.3581,.3078;-3.3848,.5589,-.5111;3.7478,.6792,1.2993;-.8269,-1.9262,-.0087;-.5834,2.6819,.859;1.3505,.8393,-.8735;1.6677,1.2299,-1.6969;.6954,-1.8361,-.8908;.9391,-.884,-.9168;.595,1.4022,-.5716;1.3959,-2.257,-.3769;-1.7109,-1.9508,.4269;-1.5307,-2.1432,1.3553;3.1612,-.0464,1.056;2.56,.3319,.383;-.7548,2.3175,-.0181;-1.5096,1.6932,.1013; 1.6754557 1.0403277 0.7479325 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= 342 RedAO= T EigKep= 3.56D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.879214443845 -458.890558783001 -0.011344339156 -458.890610363943 -0.000051580942 -458.890620782333 -0.000010418389 -458.890627216683 -0.000006434350 -458.890627253949 -0.000000037266 -458.890627271488 -0.000000017540 -458.890627271615 -0.000000000126 -458.890627272 8 4.572448401178e+02 -1.638469910789e+03 4.457924978119e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT420.200S Fri Sep 30 03:28:07 2022 -19.12893 -19.12383 -19.12359 -19.12266 -19.12259 -19.11544 -1.02533 -1.01612 -1.01409 -1.00268 -0.99822 -0.99722 -0.53807 -0.53269 -0.53092 -0.53048 -0.52915 -0.52299 -0.43282 -0.42618 -0.40279 -0.39658 -0.38646 -0.37122 -0.32923 -0.32615 -0.32458 -0.32364 -0.32090 -0.31719 0.00619 0.04054 0.04789 0.07216 0.08115 0.08514 0.11504 0.11989 0.12839 0.13039 0.14024 0.15003 0.15600 0.16960 0.16989 0.17721 0.18362 0.19089 0.20180 0.21608 0.21777 0.22808 0.23379 0.23837 0.24974 0.26295 0.27579 0.27698 0.28615 0.29287 0.29870 0.31712 0.34046 0.34476 0.38548 0.42209 0.46235 0.48483 0.49730 0.50630 0.51923 0.52285 0.53178 0.55625 0.56342 0.56885 0.57446 0.58771 0.60324 0.60773 0.62925 0.64445 0.65305 0.68197 0.69399 0.70008 0.72282 0.74004 0.76124 0.77439 0.78457 0.79362 0.81713 0.82080 0.82757 0.84029 0.85071 0.85819 0.86214 0.88135 0.88444 0.90418 0.92162 0.92589 0.94618 0.95053 0.96048 0.96619 0.99988 1.01334 1.01961 1.02929 1.03671 1.04181 1.05600 1.06879 1.07700 1.08428 1.10517 1.11272 1.12937 1.13610 1.14642 1.15044 1.16612 1.17385 1.18309 1.19961 1.21163 1.21846 1.23702 1.25730 1.26704 1.28829 1.30977 1.32616 1.33330 1.35448 1.37196 1.38764 1.42346 1.47607 1.50266 1.51459 1.52996 1.55583 1.56209 1.56728 1.57950 1.58669 1.59883 1.61287 1.63826 1.65151 1.68674 1.76007 1.81262 1.82390 1.85184 1.86639 1.95486 2.03712 2.08045 2.20193 2.21218 2.23397 2.24346 2.36574 2.66188 2.69106 2.70922 2.71906 2.74261 2.74954 2.77694 2.79190 2.81138 2.84312 2.85349 2.90569 3.03509 3.08875 3.11117 3.12701 3.14043 3.14872 3.16826 3.17476 3.19847 3.24137 3.26296 3.28043 3.28947 3.31238 3.35069 3.36260 3.37291 3.38529 3.40108 3.41577 3.43006 3.44309 3.45741 3.46106 3.48924 3.50515 3.52329 3.55617 3.58044 3.60218 3.78817 3.79367 3.79986 3.81232 3.82280 3.85875 3.97667 3.99932 4.01392 4.01686 4.02357 4.03598 4.11669 4.14106 4.18154 4.21959 4.23729 4.27132 4.28637 4.29484 4.30572 4.32109 4.33663 4.35818 4.61902 4.62671 4.63999 4.64533 4.65785 4.66521 4.80233 4.82114 4.83713 4.85520 4.86655 4.91468 4.99818 5.02232 5.05381 5.06533 5.09175 5.10812 5.13053 5.13228 5.13616 5.14759 5.16093 5.20501 5.26807 5.27563 5.28025 5.28219 5.28389 5.30726 5.31513 5.36116 5.37320 5.39502 5.41993 5.43255 5.44543 5.45972 5.46286 5.46948 5.47104 5.48588 5.57222 5.57321 5.57727 5.58089 5.58551 5.59893 5.60060 5.64043 5.66194 5.68322 5.69754 5.70953 5.76487 5.78002 5.79505 5.81547 5.90807 5.95038 6.91324 6.93864 6.96255 6.97618 6.98557 6.99657 6.99914 7.01230 7.02557 7.04770 7.07351 7.11597 14.32194 14.34956 14.38572 14.38701 14.38978 14.39151 14.39222 14.39788 14.39944 14.40637 14.41002 14.41397 14.42651 14.43704 14.44025 14.44636 14.45135 14.50379 14.64029 14.65943 14.66128 14.66515 14.67213 14.68628 15.05678 15.05861 15.06153 15.06558 15.07268 15.08518 49.98688 50.00134 50.00644 50.01009 50.02625 50.05910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.808401 0.506992 0.299781 0.303070 0.512347 0.293067 -0.789115 0.287938 -0.802143 0.495452 0.507835 0.303467 -0.804189 0.294065 -0.788149 0.482879 -0.796933 0.502038 -0.00000 1.1515 2.7614 0.1911 2.9980 -41.5574 -40.7821 -37.0961 5.4538 -1.2372 -3.1718 -1.7455 -0.9702 2.7157 5.4538 -1.2372 -3.1718 3.2107 3.6954 -1.2672 23.3062 29.0173 -22.9208 -2.3952 11.3055 24.5411 7.4487 -951.4536 -611.2681 -151.4660 75.0462 76.4457 -14.3606 2.8149 -22.4203 -24.9139 -269.8878 -176.8049 -106.0880 4.9451 -16.2127 34.3225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF57 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8906273 RMSD=9.692e-09 Dipole=-0.2194363,0.8192766,-0.8196563 Quadrupole=0.1041124,0.8579172,-0.9620296,0.3583381,-3.9831209,-3.0262905 PG=C01 [X(H12O6)] 0 -1.3413298802 -2.3178807409 -1.1582506059 0 -1.0000695402 -2.2915352649 -0.2333389005 0 -0.8189692967 -2.9962335734 -1.6036078063 0 -0.1709920635 3.9094588988 0.8576489431 0 0.2414493434 -1.4637393974 1.4782829823 0 -1.7315128371 0.6076294742 -2.2450177573 0 0.9714926309 1.322354432 -0.7220443748 0 1.712272812 1.5729841766 -1.28743742 0 1.5097938753 -0.2409997318 1.4809280252 0 1.3507441676 0.3179658399 0.6879332046 0 0.2978561027 0.9054835083 -1.3146865712 0 1.3883334555 0.3537419034 2.2315606881 0 -0.4332837943 -2.1803284422 1.4239727009 0 -1.1618975806 -1.8854214198 1.9840143479 0 0.0579173215 3.0628082701 1.2584151277 0 0.3673681371 2.5083869258 0.5139142432 0 -0.8934547732 0.1309420717 -2.2877686402 0 -1.0752312885 -0.7532561077 -1.8890949713