Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 6Agua-solo CONF39 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:-.8718,-1.9505,.7612;-.4797,-1.1842,1.2339;-.2044,-2.6394,.8458;.141,1.9861,-2.1717;-.5289,-1.3864,-.8629;-.0391,1.0366,1.4593;-.7904,2.3519,.741;-1.7158,2.282,.9955;2.4177,-.9138,.1544;1.8065,-.4873,.7756;-.7761,2.1109,-.2164;1.8735,-1.0769,-.6204;-.243,-1.0373,-1.7369;-.7552,-1.5277,-2.3868;-.6933,1.6264,-1.8551;-.5476,.6531,-1.8258;.3918,.2204,1.8191;.4298,.3333,2.7735; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212914/Gau-16573.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212914/" 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 CONF39 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 6 6 7 7 9 9 10 11 13 13 15 17 2 3 5 17 15 13 7 17 8 11 10 12 17 15 14 16 16 18 0.982 0.9629 1.7532 1.7536 0.9621 0.9835 1.6764 0.9906 0.9623 0.9874 0.9702 0.9608 1.895 1.7108 0.9619 1.7199 0.9846 0.9619 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 6 6 8 10 5 5 14 4 4 11 2 2 2 6 6 10 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 17 17 17 3 5 5 8 11 11 12 14 16 16 11 16 16 6 10 18 10 18 18 103.8421 96.7046 100.1397 105.1059 102.5595 104.6349 103.5446 105.3474 110.0777 111.8285 104.5549 104.5452 104.9869 108.8166 83.576 116.4098 115.6219 106.3152 124.1088 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 7 9 7 13 1 1 7 9 7 13 2 5 6 10 11 16 2 5 6 10 11 16 17 13 17 17 15 15 17 13 17 17 15 15 4 6 5 3 1 6 4 6 5 3 1 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.9502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1327 175.5945 172.6573 177.7072 178.4723 186.614 174.8847 179.539 185.7286 182.0006 178.5289 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 3 3 3 5 5 5 6 6 8 8 8 8 8 11 11 11 12 12 12 5 5 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 14 16 14 16 6 10 18 6 10 18 4 16 4 16 2 10 18 2 10 18 2 6 18 4 11 4 11 -164.355 -41.7226 90.7228 -146.6449 157.3069 43.3242 -80.686 56.7608 -57.2219 178.7679 -89.994 19.3369 160.8483 -89.8208 55.6169 145.8918 -70.7509 -53.0004 37.2745 -179.3682 47.1689 -59.3829 163.3348 130.7428 21.5379 -112.1778 138.6174 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 312 210 291.6556550346 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= 3.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 31 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00120 0.00234 0.00324 0.00451 0.00494 0.00895 0.00958 0.01055 0.01227 0.01383 0.01528 0.01668 0.01742 0.02503 0.02928 0.03390 0.04086 0.04187 0.04818 0.05557 0.05877 0.06237 0.06538 0.07172 0.07435 0.07925 0.08054 0.08371 0.08984 0.09573 0.09876 0.11847 0.14391 0.19029 0.36885 0.46873 0.47848 0.49100 0.50074 0.50930 0.52259 0.54253 0.54989 0.55040 0.55064 0.55274 0.57166 -3.46960852e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 1.85722 1.82389 3.34576 3.38255 1.82411 1.86300 3.29423 1.86684 1.82393 1.86345 1.84450 1.83947 3.53292 3.33470 1.82309 3.35430 1.85764 1.82329 1.83661 1.72598 1.91997 1.92180 1.78540 1.83563 1.79982 1.86073 1.93364 2.11240 1.88486 1.83208 1.85720 1.83213 1.58742 2.12906 1.83060 1.85828 2.18260 2.94469 2.93972 2.99334 3.01237 3.11288 3.06226 3.14102 3.09183 3.07797 3.30467 3.19347 3.13912 2.94036 -0.97417 1.04721 -2.86733 -3.06355 1.38757 -0.94981 1.25865 -0.57341 -2.91079 -1.56115 0.38750 2.71706 -1.61748 0.89528 2.52078 -1.40895 -1.02773 0.59778 2.95123 0.56627 -1.26453 2.84656 2.42785 0.44918 -1.65721 2.64730 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 0.00007 -0.00006 -0.00001 0.00001 -0.00008 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00012 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00007 -0.00004 -0.00013 0.00003 -0.00007 -0.00007 0.00007 0.00012 -0.00001 0.00003 0.00005 0.00003 0.00007 0.00011 0.00013 -0.00005 -0.00024 -0.00015 0.00006 0.00007 -0.00028 0.00006 -0.00009 -0.00007 0.00005 0.00005 -0.00035 -0.00003 0.00015 -0.00013 0.00001 -0.00014 -0.00000 -0.00006 -0.00021 -0.00004 0.00003 -0.00012 0.00005 0.00001 0.00007 0.00008 0.00014 -0.00022 -0.00010 -0.00034 -0.00019 -0.00007 -0.00030 0.00046 0.00043 0.00043 -0.00015 -0.00018 -0.00012 -0.00015 0.00001 -0.00000 0.00018 -0.00009 -0.00000 -0.00000 -0.00006 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00009 -0.00007 0.00000 0.00008 -0.00001 0.00000 0.00004 -0.00009 -0.00017 0.00004 -0.00015 0.00001 -0.00005 -0.00000 -0.00001 -0.00024 -0.00012 0.00003 0.00005 0.00002 0.00006 -0.00013 0.00030 -0.00003 -0.00014 0.00014 -0.00011 -0.00003 -0.00023 0.00011 -0.00005 0.00001 -0.00027 -0.00015 -0.00008 -0.00005 0.00003 0.00039 0.00017 0.00046 0.00024 -0.00014 -0.00047 -0.00024 0.00007 -0.00027 -0.00004 0.00002 0.00004 0.00001 0.00003 -0.00014 -0.00002 -0.00002 -0.00009 0.00004 0.00003 0.00010 0.00007 -0.00018 -0.00004 0.00007 -0.00028 -0.00017 0.00001 -0.00000 0.00025 -0.00015 -0.00001 0.00000 -0.00013 0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00012 -0.00019 0.00001 0.00010 -0.00002 0.00001 0.00006 -0.00011 -0.00024 0.00001 -0.00028 0.00003 -0.00012 -0.00007 0.00006 -0.00012 -0.00014 0.00006 0.00010 0.00005 0.00013 -0.00002 0.00043 -0.00008 -0.00038 -0.00001 -0.00005 0.00003 -0.00052 0.00017 -0.00015 -0.00006 -0.00023 -0.00010 -0.00043 -0.00008 0.00018 0.00026 0.00017 0.00032 0.00024 -0.00020 -0.00067 -0.00028 0.00009 -0.00038 0.00001 0.00003 0.00011 0.00009 0.00018 -0.00036 -0.00012 -0.00036 -0.00027 -0.00003 -0.00027 0.00057 0.00050 0.00025 -0.00019 -0.00011 -0.00040 -0.00032 1.85722 1.82389 3.34601 3.38240 1.82411 1.86301 3.29410 1.86686 1.82392 1.86346 1.84453 1.83948 3.53280 3.33451 1.82310 3.35441 1.85762 1.82330 1.83667 1.72588 1.91974 1.92180 1.78512 1.83567 1.79970 1.86066 1.93370 2.11228 1.88472 1.83214 1.85730 1.83219 1.58755 2.12903 1.83103 1.85820 2.18222 2.94467 2.93967 2.99338 3.01185 3.11304 3.06212 3.14096 3.09160 3.07787 3.30423 3.19339 3.13930 2.94063 -0.97400 1.04753 -2.86709 -3.06375 1.38690 -0.95010 1.25875 -0.57379 -2.91079 -1.56112 0.38761 2.71715 -1.61731 0.89492 2.52067 -1.40931 -1.02800 0.59775 2.95096 0.56684 -1.26403 2.84681 2.42766 0.44907 -1.65761 2.64698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.001518 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.678462e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 6 7 7 9 9 10 11 13 13 15 17 2 3 5 17 15 13 7 17 8 11 10 12 17 15 14 16 16 18 0.9828 0.9652 1.7705 1.79 0.9653 0.9859 1.7432 0.9879 0.9652 0.9861 0.9761 0.9734 1.8695 1.7646 0.9647 1.775 0.983 0.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 10 5 5 14 4 4 11 2 2 2 6 6 10 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 17 17 17 3 5 5 8 11 11 12 14 16 16 11 16 16 6 10 18 10 18 18 105.23 98.8914 110.0064 110.1109 102.2958 105.1741 103.1223 106.612 110.7893 121.0315 107.9945 104.9703 106.4096 104.9736 90.9523 121.986 104.8858 106.4718 125.0537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 7 13 1 1 7 9 7 2 5 6 10 11 16 2 5 6 10 11 17 13 17 17 15 15 17 13 17 17 15 4 6 5 3 1 6 4 6 5 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.7181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.4336 171.5058 172.5961 178.3548 175.4548 179.9673 177.1486 176.3547 189.3434 182.9722 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 2 2 3 3 3 3 3 5 5 5 6 6 8 8 8 8 8 11 11 11 12 12 12 5 5 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 14 16 14 16 6 10 18 6 10 18 4 16 4 16 2 10 18 2 10 18 2 6 18 4 11 4 168.4705 -55.8161 60.0006 -164.2859 -175.5288 79.502 -54.4204 72.1155 -32.8537 -166.7761 -89.4471 22.202 155.676 -92.675 51.2957 144.4303 -80.7268 -58.8846 34.25 169.093 32.445 -72.4524 163.0961 139.1058 25.7361 -94.951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0140515898 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:-.8718,-1.9505,.7612;-.4797,-1.1842,1.2339;-.2044,-2.6394,.8458;.141,1.9861,-2.1717;-.5289,-1.3864,-.863;-.0391,1.0366,1.4593;-.7904,2.3519,.741;-1.7158,2.2819,.9955;2.4177,-.9138,.1544;1.8065,-.4873,.7756;-.7761,2.1109,-.2164;1.8735,-1.0769,-.6204;-.243,-1.0373,-1.7369;-.7553,-1.5277,-2.3868;-.6933,1.6265,-1.8551;-.5476,.6531,-1.8258;.3918,.2204,1.8191;.4298,.3333,2.7735; 0.000000 0.982016 0.000000 0.962852 1.530971 0.000000 5.012446 4.694052 5.533545 0.000000 1.753183 2.107134 2.143617 3.679094 0.000000 3.178552 2.275246 3.730440 3.757376 3.391683 0.000000 4.303196 3.583762 5.026629 3.079772 4.076288 1.676416 0.000000 4.322116 3.687657 5.150328 3.683255 4.280150 2.139450 0.962312 0.000000 3.501893 3.103689 3.214173 4.359324 3.152845 3.397372 4.615221 5.292019 0.000000 3.051961 2.433613 2.946243 4.192606 2.991188 2.489135 3.847834 4.485912 0.970165 0.000000 4.178489 3.612320 4.901042 2.163237 3.565165 2.122555 0.987404 1.543101 4.414320 3.795289 0.000000 3.195101 2.997920 2.984807 3.845792 2.434327 3.528454 4.550429 5.174564 0.960815 1.516908 4.164792 0.000000 2.733069 2.983795 3.039489 3.078629 0.983531 3.815508 4.233964 4.544530 3.266745 3.288709 3.536569 2.393257 0.000000 3.178442 3.647405 3.462564 3.632768 1.547081 4.677731 4.983602 5.184284 4.111255 4.200722 4.236847 3.199024 0.961935 0.000000 4.435231 4.181742 5.072585 0.962092 3.176283 3.429394 2.697286 3.098576 4.490978 4.199638 1.710764 3.926919 2.704153 3.199309 0.000000 3.684572 3.569548 4.253883 1.539798 2.255426 3.346228 3.087609 3.460862 3.894797 3.689101 2.183452 3.210546 1.719934 2.261382 0.984648 0.000000 2.725562 1.753563 3.079152 4.371126 3.259286 0.990574 2.665131 3.061046 2.856827 1.895015 3.013483 3.135234 3.824905 4.696983 4.080890 3.788767 0.000000 3.310506 2.345345 3.599334 5.222114 4.135303 1.562616 3.113628 3.400293 3.516605 2.561362 3.681556 3.948688 4.761874 5.612269 4.935343 4.712907 0.961876 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:1.6236,-.016,-1.6493;1.2186,-.7425,-1.1274;2.5128,.0596,-1.2878;-2.2328,1.4046,1.2203;.8351,1.3046,-.808;-.5198,-1.7023,-.0168;-2.1604,-1.3711,-.1122;-2.3891,-1.5011,-1.0378;1.8159,-.0853,1.8466;1.3637,-.7487,1.3019;-2.1897,-.3926,.017;1.5497,.7493,1.4519;.4095,1.9911,-.2468;.4778,2.8087,-.7489;-2.1537,1.2994,.2673;-1.228,1.5671,.0649;.4623,-1.8236,.0278;.6245,-2.7635,-.0962; 1.6114742 1.2902555 1.0454038 -19.12507 -19.12500 -19.12356 -19.12305 -19.12248 -19.11469 -1.02880 -1.01845 -1.01747 -1.00589 -1.00053 -0.99864 -0.54014 -0.53461 -0.53269 -0.53071 -0.52961 -0.52155 -0.43556 -0.43091 -0.40090 -0.39891 -0.38801 -0.37212 -0.32829 -0.32745 -0.32464 -0.32231 -0.32063 -0.31584 0.00753 0.04825 0.05103 0.07155 0.08658 0.09173 0.11890 0.12403 0.12549 0.13960 0.14805 0.15658 0.16601 0.17129 0.17937 0.18423 0.18782 0.20283 0.20755 0.21848 0.22552 0.22702 0.24733 0.25037 0.25447 0.26701 0.27402 0.28443 0.29636 0.30340 0.32922 0.36245 0.37334 0.41213 0.43121 0.44724 0.49475 0.51284 0.53466 0.53707 0.54857 0.55938 0.57850 0.59223 0.61486 0.63062 0.64307 0.65583 0.90863 0.92775 0.95721 0.96180 0.97910 0.99478 0.99549 1.01576 1.02754 1.04082 1.04171 1.05082 1.07592 1.08729 1.09288 1.10310 1.11228 1.13159 1.21368 1.23637 1.25307 1.26126 1.27592 1.29707 1.30910 1.33186 1.33634 1.35911 1.37616 1.38168 1.40832 1.41466 1.44422 1.47249 1.48661 1.53280 1.56812 1.59295 1.60166 1.62296 1.63909 1.65664 1.69536 1.73007 1.73980 1.78710 1.79887 1.83775 2.01399 2.02032 2.02953 2.05352 2.06211 2.10031 2.25435 2.29472 2.33318 2.34838 2.38223 2.41366 2.52438 2.56439 2.58541 2.62487 2.64199 2.65277 2.70146 2.72322 2.72791 2.78021 2.80812 2.82062 3.07485 3.08118 3.09807 3.10637 3.10895 3.11273 3.12015 3.14425 3.15311 3.15928 3.17951 3.18231 3.29314 3.30419 3.32086 3.33932 3.34856 3.35908 3.65295 3.68968 3.70318 3.72979 3.73790 3.75409 3.89686 3.90458 3.91456 3.92329 3.93065 3.95138 4.95652 4.98869 5.00195 5.01123 5.02171 5.03194 5.34065 5.39235 5.40387 5.41194 5.45685 5.47747 5.65122 5.66364 5.66759 5.68300 5.68851 5.70414 49.87241 49.88199 49.88426 49.92449 49.92760 49.95280 1-A. -0.2843 0.0328 -3.2534 3.2660 -46.9034 -28.2256 -49.9261 1.0543 -5.9962 3.7953 -5.2183 13.4594 -8.2411 1.0543 -5.9962 3.7953 15.7628 -5.2934 -7.6803 16.9730 -0.0604 -21.5884 -35.7094 7.0941 -13.5977 -13.2648 -720.4992 -337.8941 -378.6043 15.2065 -51.6364 -6.7341 -10.9170 -24.2610 12.4258 -212.2122 -180.7814 -111.9255 34.0983 -1.7175 6.8755 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:-1.0907,-1.8699,.7942;-.541,-1.2226,1.2889;-.7727,-2.7376,1.0724;.3001,1.9277,-2.1456;-.5238,-1.5139,-.8449;.0001,.9479,1.5887;-.8053,2.2835,.8099;-1.7494,2.2638,1.0096;2.2583,-.4047,-.2461;1.745,-.1978,.5579;-.7381,2.042,-.1438;1.5765,-.7057,-.8722;-.1076,-1.1633,-1.667;-.3477,-1.7696,-2.3779;-.5316,1.5553,-1.8274;-.388,.5828,-1.8197;.4689,.1301,1.8842;.6622,.2494,2.822; 0.000000 0.982797 0.000000 0.965163 1.547834 0.000000 4.999780 4.735794 5.768106 0.000000 1.770502 2.153708 2.288117 3.770258 0.000000 3.124224 2.256916 3.800865 3.872337 3.501031 0.000000 4.163160 3.548501 5.028042 3.175459 4.151813 1.743231 0.000000 4.191352 3.700425 5.096273 3.777393 4.383163 2.264394 0.965185 0.000000 3.800585 3.295656 4.045652 3.589252 3.054313 3.208684 4.210351 4.975865 0.000000 3.300401 2.609675 3.612988 3.730219 2.974452 2.328093 3.567117 4.298178 0.976068 0.000000 4.038131 3.570569 4.931999 2.257914 3.630639 2.177931 0.986096 1.549910 3.869771 3.416852 0.000000 3.353473 3.069439 3.664478 3.191438 2.250549 3.357906 4.175816 4.839464 0.973403 1.526967 3.665718 0.000000 2.742795 2.988104 3.228769 3.154221 0.985859 3.881745 4.301346 4.648017 2.862147 3.051960 3.604302 1.917595 0.000000 3.259458 3.712450 3.608622 3.760758 1.564111 4.820745 5.176748 5.450495 3.633036 3.933078 4.435258 2.664872 0.964735 0.000000 4.349311 4.174690 5.186081 0.965279 3.222563 3.510156 2.749632 3.167551 3.758431 3.734452 1.764647 3.235496 2.756050 3.375119 0.000000 3.652644 3.598153 4.420119 1.545421 2.316209 3.449812 3.159320 3.561472 3.233344 3.288216 2.249537 2.533227 1.775021 2.418047 0.983021 0.000000 2.760479 1.789969 3.228639 4.415810 3.337101 0.987888 2.722990 3.199729 2.833089 1.869541 3.037254 3.085993 3.823110 4.737241 4.099783 3.828641 0.000000 3.416976 2.442249 3.747234 5.255898 4.238103 1.564406 3.215526 3.627471 3.519661 2.549143 3.737653 3.923611 4.768497 5.668742 4.974640 4.770674 0.964844 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:1.7105,-.7653,-1.4645;1.2155,-1.2741,-.7848;2.638,-.9945,-1.3272;-1.8654,2.0336,.6277;1.3958,.8705,-.8648;-.7801,-1.6585,.1967;-2.29,-.9642,-.3296;-2.4541,-1.1885,-1.2539;.9118,.2974,2.096;.6451,-.5289,1.6503;-2.0884,.001,-.3301;1.0346,.9179,1.3561;1.0967,1.6866,-.3996;1.6042,2.4179,-.7716;-1.6556,1.7102,-.2573;-.6753,1.7512,-.3169;.1303,-1.9032,.4921;.1008,-2.8398,.722; 1.5280411 1.3967136 1.1412223 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= 4.03D-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 -1.11836505e-01 1.28995434e-02 -1.28000345e+00 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 -0.002112773 -0.000019730 -0.000798983 0.001009553 0.002216784 0.001211832 0.001119680 -0.003177658 0.000389119 0.002610582 0.001924951 -0.001766295 -0.000467412 -0.001141194 0.001754549 -0.000013572 0.000653584 0.000237480 0.001308635 0.001693345 0.000580267 -0.003156709 0.000629225 0.001323696 0.005553080 -0.000520886 0.001098964 -0.003839382 0.002147657 0.003699424 0.000010927 -0.000144341 -0.001534612 -0.003663116 -0.001311410 -0.005113827 0.002803502 0.001511717 0.000114137 -0.001390007 -0.001548174 -0.002579590 -0.002258716 0.001460682 0.000111087 0.000314884 -0.002416421 -0.000185688 0.001704273 -0.002267408 -0.001522366 0.000466572 0.000309279 0.002980805 0.005553080 0.002030798 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877178399141 -458.877179060072 -0.000000660931 -458.877179060521 -0.000000000448 -458.877179068098 -0.000000007578 -458.877179068379 -0.000000000280 -458.877179068387 -0.000000000008 -458.877179068 6 4.572895115720e+02 -1.673693538420e+03 4.632918449077e+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) PT8135.200S Fri Sep 30 02:56:39 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 -0.720844 0.420800 0.308323 0.308572 0.421736 0.460495 -0.748773 0.313829 -0.712744 0.391253 0.433457 0.327588 -0.770313 0.335891 -0.737627 0.438635 -0.808251 0.337973 -0.00000 -19.12887 -19.12839 -19.12528 -19.12418 -19.12389 -19.10643 -1.02744 -1.01835 -1.01606 -1.00478 -1.00109 -0.99184 -0.54560 -0.53983 -0.53191 -0.53103 -0.52697 -0.51454 -0.43585 -0.42832 -0.39982 -0.39552 -0.38878 -0.36836 -0.33055 -0.32903 -0.32535 -0.32369 -0.32143 -0.30937 0.00852 0.04962 0.05004 0.06996 0.08491 0.09640 0.11844 0.12247 0.12669 0.14464 0.14855 0.15476 0.16387 0.16687 0.17845 0.18514 0.19098 0.20237 0.21349 0.21792 0.22451 0.24208 0.24447 0.25001 0.25524 0.27060 0.27414 0.28366 0.28902 0.29270 0.32462 0.36257 0.38017 0.40955 0.42867 0.45361 0.49994 0.51846 0.52746 0.53050 0.55046 0.56241 0.58350 0.58866 0.61418 0.63343 0.63661 0.65227 0.92789 0.92938 0.95300 0.96585 0.97905 0.98919 1.01009 1.02809 1.03901 1.04673 1.05010 1.06072 1.07323 1.08208 1.09019 1.09570 1.10458 1.11022 1.22130 1.23760 1.24906 1.26095 1.27930 1.28268 1.30166 1.33136 1.34449 1.34956 1.36803 1.38640 1.40820 1.41498 1.44339 1.47395 1.51796 1.53154 1.53655 1.58829 1.60479 1.62110 1.63228 1.65168 1.69250 1.70959 1.73711 1.78060 1.83279 1.84347 2.01609 2.02479 2.03097 2.04678 2.06311 2.19246 2.25311 2.29404 2.31512 2.35678 2.37116 2.38858 2.51386 2.53692 2.55574 2.59179 2.59851 2.61791 2.70135 2.70822 2.72496 2.75823 2.77344 2.84632 3.07044 3.07724 3.09495 3.10237 3.11039 3.11497 3.13235 3.13898 3.15096 3.16259 3.16863 3.18382 3.29700 3.30913 3.31620 3.32196 3.33425 3.38383 3.67162 3.69094 3.70274 3.71320 3.72671 3.73232 3.88867 3.89894 3.90964 3.92018 3.93730 3.94757 4.95805 4.99416 5.00336 5.01283 5.01738 5.02768 5.34413 5.38319 5.39326 5.40575 5.44965 5.47879 5.64012 5.64814 5.66188 5.66764 5.67429 5.73450 49.86624 49.87687 49.89212 49.90932 49.92881 49.94986 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 -0.726599 0.409699 0.319722 0.308582 0.404912 0.425739 -0.732662 0.312536 -0.742968 0.376076 0.420246 0.356537 -0.755316 0.351849 -0.725017 0.416186 -0.766373 0.346850 -0.00000 7.73529487e-01 -5.75625802e-01 -1.42163136e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9661 -1.4631 -3.6134 4.3661 -37.3828 -26.1852 -53.1606 1.7284 -5.6029 -0.7277 1.5268 12.7243 -14.2511 1.7284 -5.6029 -0.7277 38.9547 -15.8555 -28.6558 15.6206 0.5278 -20.8301 -21.0422 -4.0079 6.7672 -18.9863 -543.5028 -355.8280 -432.0207 -20.4970 -34.2854 33.1202 -20.5078 -15.6211 -19.3211 -154.4432 -143.2773 -125.3775 27.7972 -23.6909 11.3934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8771791 7.001E-9 1.055E-5 -11.7724718,2.4580901,9.3143816,1.4091583,-0.3785087,1.7304954 C01 [X(H12O6)] -1.248195 -1.0223983 0.5894401 -0.000002244 -0.000001242 0.000009135 -0.000015702 -0.000003369 -0.000012898 -0.000017598 0.000001996 -0.000012603 0.000012453 0.000008378 0.000016289 -0.000001746 0.000005915 -0.000007887 -0.000014053 0.000004516 0.000001166 -0.000006974 0.000002418 0.000004813 0.000008487 0.000002874 -0.000004339 0.000036146 -0.000003407 0.000019759 -0.000010594 -0.000001849 0.000010605 0.000018683 -0.000005236 0.000004369 -0.000016873 -0.000006324 0.000002146 0.000004721 -0.000001389 -0.000004085 0.000004354 0.000006207 -0.000007301 0.000012801 -0.000008293 -0.000014105 0.000003196 0.000016812 0.000003206 -0.000008038 -0.000016737 -0.000009407 -0.000007019 -0.000001271 0.000001139 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:-1.0907,-1.8699,.7942;-.541,-1.2226,1.2889;-.7727,-2.7376,1.0724;.3001,1.9277,-2.1456;-.5238,-1.5139,-.8449;.0001,.9479,1.5887;-.8053,2.2835,.8099;-1.7494,2.2638,1.0096;2.2583,-.4047,-.2461;1.745,-.1978,.5579;-.7381,2.042,-.1438;1.5765,-.7057,-.8722;-.1076,-1.1633,-1.667;-.3477,-1.7696,-2.3779;-.5316,1.5552,-1.8274;-.388,.5828,-1.8197;.4689,.1301,1.8842;.6622,.2494,2.822; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 6Agua-solo CONF39 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:-1.0907,-1.8699,.7942;-.541,-1.2226,1.2889;-.7727,-2.7376,1.0724;.3001,1.9277,-2.1456;-.5238,-1.5139,-.8449;.0001,.9479,1.5887;-.8053,2.2835,.8099;-1.7494,2.2638,1.0096;2.2583,-.4047,-.2461;1.745,-.1978,.5579;-.7381,2.042,-.1438;1.5765,-.7057,-.8722;-.1076,-1.1633,-1.667;-.3477,-1.7696,-2.3779;-.5316,1.5553,-1.8274;-.388,.5828,-1.8197;.4689,.1301,1.8842;.6622,.2494,2.822; Optimization 6Agua-solo CONF39 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/CONF39/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 6 6 7 7 9 9 10 11 13 13 15 17 2 3 5 17 15 13 7 17 8 11 10 12 17 15 14 16 16 18 0.9828 0.9652 1.7705 1.79 0.9653 0.9859 1.7432 0.9879 0.9652 0.9861 0.9761 0.9734 1.8695 1.7646 0.9647 1.775 0.983 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 10 5 5 14 4 4 11 2 2 2 6 6 10 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 17 17 17 3 5 5 8 11 11 12 14 16 16 11 16 16 6 10 18 10 18 18 105.23 98.8914 110.0064 110.1109 102.2958 105.1741 103.1223 106.612 110.7893 121.0315 107.9945 104.9703 106.4096 104.9736 90.9523 121.986 104.8858 106.4718 125.0537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 7 13 1 1 7 9 7 13 2 5 6 10 11 16 2 5 6 10 11 16 17 13 17 17 15 15 17 13 17 17 15 15 4 6 5 3 1 6 4 6 5 3 1 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.7181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.4336 171.5058 172.5961 178.3548 175.4548 179.9673 177.1486 176.3547 189.3434 182.9722 179.8583 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 3 3 3 5 5 5 6 6 8 8 8 8 8 11 11 11 12 12 12 5 5 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 14 16 14 16 6 10 18 6 10 18 4 16 4 16 2 10 18 2 10 18 2 6 18 4 11 4 11 168.4705 -55.8161 60.0006 -164.2859 -175.5288 79.502 -54.4204 72.1155 -32.8537 -166.7761 -89.4471 22.202 155.676 -92.675 51.2957 144.4303 -80.7268 -58.8846 34.25 169.093 32.445 -72.4524 163.0961 139.1058 25.7361 -94.951 151.6793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00004 0.00068 0.00107 0.00144 0.00174 0.00259 0.00302 0.00375 0.00450 0.00639 0.00717 0.00788 0.00942 0.01070 0.01213 0.01248 0.01296 0.01327 0.01415 0.01502 0.01567 0.01668 0.01758 0.01841 0.01909 0.02007 0.02121 0.03507 0.04027 0.05170 0.05597 0.06611 0.06826 0.07067 0.17837 0.32557 0.43255 0.43817 0.44719 0.46139 0.46607 0.48634 0.49639 0.52626 0.52643 0.52691 0.52794 0.52851 Angle between quadratic step and forces= 85.29 degrees. 1 2 3 0.00595015 0.00002251 0.00000000 0.00001729 0.00000317 0.00000317 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 1.85722 1.82389 3.34576 3.38255 1.82411 1.86300 3.29423 1.86684 1.82393 1.86345 1.84450 1.83947 3.53292 3.33470 1.82309 3.35430 1.85764 1.82329 1.83661 1.72598 1.91997 1.92180 1.78540 1.83563 1.79982 1.86073 1.93364 2.11240 1.88486 1.83208 1.85720 1.83213 1.58742 2.12906 1.83060 1.85828 2.18260 2.94469 2.93972 2.99334 3.01237 3.11288 3.06226 3.14102 3.09183 3.07797 3.30467 3.19347 3.13912 2.94036 -0.97417 1.04721 -2.86733 -3.06355 1.38757 -0.94981 1.25865 -0.57341 -2.91079 -1.56115 0.38750 2.71706 -1.61748 0.89528 2.52078 -1.40895 -1.02773 0.59778 2.95123 0.56627 -1.26453 2.84656 2.42785 0.44918 -1.65721 2.64730 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00077 0.00018 0.00001 -0.00006 -0.00030 0.00005 -0.00001 0.00004 0.00008 -0.00004 -0.00095 -0.00026 0.00000 0.00004 -0.00001 0.00001 0.00007 -0.00068 0.00002 -0.00085 -0.00238 0.00003 -0.00018 0.00006 0.00048 -0.00134 -0.00170 -0.00015 -0.00095 -0.00156 0.00162 0.00047 0.00180 -0.00003 -0.00209 -0.00061 0.00023 -0.00065 -0.00058 0.00006 0.00093 -0.00100 -0.00054 0.00011 -0.00109 0.00066 -0.00046 0.00474 0.00323 0.00499 0.00348 0.00284 0.00071 0.00159 0.00308 0.00095 0.00183 0.01193 0.01049 0.01388 0.01244 -0.00967 -0.00797 -0.00911 -0.00808 -0.00638 -0.00752 -0.00047 0.00073 0.00027 -0.01132 -0.00898 -0.01190 -0.00955 -0.00004 -0.00001 0.00077 0.00018 0.00001 -0.00006 -0.00031 0.00005 -0.00001 0.00004 0.00008 -0.00004 -0.00095 -0.00026 0.00000 0.00004 -0.00001 0.00001 0.00007 -0.00068 0.00002 -0.00085 -0.00239 0.00003 -0.00018 0.00006 0.00048 -0.00133 -0.00170 -0.00015 -0.00096 -0.00157 0.00162 0.00047 0.00180 -0.00003 -0.00209 -0.00061 0.00023 -0.00066 -0.00058 0.00005 0.00092 -0.00100 -0.00054 0.00011 -0.00109 0.00066 -0.00046 0.00474 0.00323 0.00499 0.00348 0.00284 0.00071 0.00159 0.00308 0.00095 0.00183 0.01193 0.01049 0.01388 0.01244 -0.00967 -0.00798 -0.00911 -0.00808 -0.00639 -0.00752 -0.00047 0.00073 0.00027 -0.01132 -0.00898 -0.01190 -0.00955 1.85718 1.82388 3.34653 3.38273 1.82412 1.86294 3.29392 1.86689 1.82393 1.86349 1.84458 1.83942 3.53197 3.33444 1.82309 3.35435 1.85763 1.82330 1.83668 1.72530 1.91999 1.92095 1.78301 1.83567 1.79964 1.86079 1.93412 2.11106 1.88316 1.83193 1.85624 1.83057 1.58904 2.12953 1.83240 1.85825 2.18051 2.94407 2.93995 2.99268 3.01179 3.11293 3.06319 3.14002 3.09128 3.07808 3.30358 3.19413 3.13866 2.94511 -0.97094 1.05219 -2.86385 -3.06071 1.38828 -0.94822 1.26174 -0.57246 -2.90896 -1.54922 0.39799 2.73094 -1.60504 0.88561 2.51281 -1.41806 -1.03581 0.59139 2.94371 0.56580 -1.26380 2.84684 2.41653 0.44020 -1.66910 2.63775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.023917 0.005954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.583974e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2412460243 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) -0.0142194828 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982797 0.000000 0.965163 1.547834 0.000000 4.999780 4.735794 5.768106 0.000000 1.770502 2.153708 2.288117 3.770258 0.000000 3.124224 2.256916 3.800865 3.872337 3.501031 0.000000 4.163160 3.548501 5.028042 3.175459 4.151813 1.743231 0.000000 4.191352 3.700425 5.096273 3.777393 4.383163 2.264394 0.965185 0.000000 3.800585 3.295656 4.045652 3.589252 3.054313 3.208684 4.210351 4.975865 0.000000 3.300401 2.609675 3.612988 3.730219 2.974452 2.328093 3.567117 4.298178 0.976068 0.000000 4.038131 3.570569 4.931999 2.257914 3.630639 2.177931 0.986096 1.549910 3.869771 3.416852 0.000000 3.353473 3.069439 3.664478 3.191438 2.250549 3.357906 4.175816 4.839464 0.973403 1.526967 3.665718 0.000000 2.742795 2.988104 3.228769 3.154221 0.985859 3.881745 4.301346 4.648017 2.862147 3.051960 3.604302 1.917595 0.000000 3.259458 3.712450 3.608622 3.760758 1.564111 4.820745 5.176748 5.450495 3.633036 3.933078 4.435258 2.664872 0.964735 0.000000 4.349311 4.174690 5.186081 0.965279 3.222563 3.510156 2.749632 3.167551 3.758431 3.734452 1.764647 3.235496 2.756050 3.375119 0.000000 3.652644 3.598153 4.420119 1.545421 2.316209 3.449812 3.159320 3.561472 3.233344 3.288216 2.249537 2.533227 1.775021 2.418047 0.983021 0.000000 2.760479 1.789969 3.228639 4.415810 3.337101 0.987888 2.722990 3.199729 2.833089 1.869541 3.037254 3.085993 3.823110 4.737241 4.099783 3.828641 0.000000 3.416976 2.442249 3.747234 5.255898 4.238103 1.564406 3.215526 3.627471 3.519661 2.549143 3.737653 3.923611 4.768497 5.668742 4.974640 4.770674 0.964844 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:1.7105,-.7653,-1.4645;1.2155,-1.2741,-.7848;2.638,-.9945,-1.3272;-1.8654,2.0336,.6277;1.3958,.8705,-.8648;-.7801,-1.6585,.1967;-2.29,-.9642,-.3296;-2.4541,-1.1885,-1.2539;.9118,.2974,2.096;.6451,-.5289,1.6503;-2.0884,.001,-.3301;1.0346,.9179,1.3561;1.0967,1.6866,-.3996;1.6042,2.4179,-.7716;-1.6556,1.7102,-.2573;-.6753,1.7512,-.3169;.1303,-1.9032,.4921;.1008,-2.8398,.722; 1.5280411 1.3967136 1.1412223 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= 4.03D-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 -458.877179068388 -458.877179068 1 4.572895136240e+02 -1.673693553880e+03 4.632918583165e+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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 2.54D+01 1.59D+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= 1.18D+00 1.95D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.31D-02 2.06D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.69D-05 6.51D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 6.00D-08 2.29D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.64D-11 7.53D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.60D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.883 0.460 66.819 -0.861 0.209 61.240 59.647 0.897 62.473 -0.998 -0.029 57.240 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1563.200S Fri Sep 30 03:01:08 2022 -19.12887 -19.12839 -19.12528 -19.12418 -19.12389 -19.10643 -1.02744 -1.01835 -1.01606 -1.00478 -1.00109 -0.99184 -0.54560 -0.53983 -0.53191 -0.53103 -0.52697 -0.51454 -0.43585 -0.42832 -0.39982 -0.39552 -0.38878 -0.36836 -0.33055 -0.32903 -0.32535 -0.32369 -0.32143 -0.30937 0.00852 0.04962 0.05004 0.06996 0.08491 0.09640 0.11844 0.12247 0.12669 0.14464 0.14855 0.15476 0.16387 0.16687 0.17845 0.18514 0.19098 0.20237 0.21349 0.21792 0.22451 0.24208 0.24447 0.25001 0.25524 0.27060 0.27414 0.28366 0.28902 0.29270 0.32462 0.36257 0.38017 0.40955 0.42867 0.45361 0.49994 0.51846 0.52746 0.53050 0.55046 0.56241 0.58350 0.58866 0.61418 0.63343 0.63661 0.65227 0.92789 0.92938 0.95300 0.96585 0.97905 0.98919 1.01009 1.02809 1.03901 1.04673 1.05010 1.06072 1.07323 1.08208 1.09019 1.09570 1.10458 1.11022 1.22130 1.23760 1.24906 1.26095 1.27930 1.28268 1.30166 1.33136 1.34449 1.34956 1.36803 1.38640 1.40820 1.41498 1.44339 1.47395 1.51796 1.53154 1.53655 1.58829 1.60479 1.62110 1.63228 1.65168 1.69250 1.70959 1.73711 1.78060 1.83279 1.84347 2.01609 2.02479 2.03097 2.04678 2.06311 2.19246 2.25311 2.29404 2.31512 2.35678 2.37116 2.38858 2.51386 2.53692 2.55574 2.59179 2.59851 2.61791 2.70135 2.70822 2.72496 2.75823 2.77344 2.84632 3.07044 3.07724 3.09495 3.10237 3.11039 3.11497 3.13235 3.13898 3.15096 3.16259 3.16863 3.18382 3.29700 3.30913 3.31620 3.32196 3.33425 3.38383 3.67162 3.69094 3.70274 3.71320 3.72671 3.73232 3.88867 3.89894 3.90964 3.92018 3.93730 3.94757 4.95805 4.99416 5.00336 5.01283 5.01738 5.02768 5.34413 5.38319 5.39326 5.40575 5.44965 5.47879 5.64012 5.64814 5.66188 5.66764 5.67429 5.73450 49.86624 49.87687 49.89212 49.90932 49.92881 49.94986 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 -0.726599 0.409699 0.319722 0.308582 0.404912 0.425740 -0.732662 0.312536 -0.742968 0.376076 0.420246 0.356537 -0.755316 0.351849 -0.725017 0.416186 -0.766373 0.346850 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.002822 0.000121 -0.010355 0.001445 -0.000249 0.006216 0.00000 7.73529442e-01 -5.75625815e-01 -1.42163132e+00 6.48831902e+01 4.59943473e-01 6.68189816e+01 -8.60918813e-01 2.09415326e-01 6.12404319e+01 -17.4872 -10.0227 -0.0013 -0.0012 0.0005 5.6693 14.7968 37.7024 46.5139 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 -11.8192 37.2810 46.1171 56.2474 83.1680 136.4065 177.0561 192.9225 202.9414 204.9533 219.1681 236.7494 249.9742 256.1423 262.3041 267.5124 277.9727 388.1153 401.6800 439.0011 460.0126 484.8535 493.2991 533.6168 582.0003 677.9689 713.7190 743.5153 785.1301 827.8971 1600.6190 1602.8915 1618.5294 1621.0812 1629.1977 1652.5807 3303.3018 3357.7793 3374.5919 3445.6630 3454.4931 3575.7973 3646.1369 3826.5211 3828.0873 3829.5110 3833.9903 3835.3554 4.5395 6.6320 5.8321 6.4426 6.9842 1.5042 3.1332 4.4571 3.3973 3.0374 5.0974 1.1001 5.1707 3.8238 1.4179 1.1999 1.1563 1.0512 1.0639 1.0619 1.0581 1.0524 1.0955 1.0559 1.0647 1.0475 1.0408 1.0447 1.0388 1.0371 1.0756 1.0774 1.0717 1.0719 1.0687 1.0736 1.0664 1.0654 1.0653 1.0643 1.0638 1.0559 1.0743 1.0665 1.0670 1.0670 1.0672 1.0675 0.0004 0.0054 0.0073 0.0120 0.0285 0.0165 0.0579 0.0977 0.0824 0.0752 0.1443 0.0363 0.1904 0.1478 0.0575 0.0506 0.0526 0.0933 0.1011 0.1206 0.1319 0.1458 0.1571 0.1771 0.2125 0.2837 0.3124 0.3403 0.3773 0.4188 1.6235 1.6309 1.6541 1.6597 1.6712 1.7275 6.8558 7.0776 7.1477 7.4451 7.4794 7.9547 8.4150 9.2003 9.2125 9.2193 9.2425 9.2519 8.9757 2.4824 10.3813 3.4168 3.0487 68.7461 22.3969 6.1104 25.4433 148.3982 77.1090 151.2503 48.2610 9.7815 131.6127 248.6097 159.8359 60.4377 188.8172 162.3035 71.0606 171.1465 85.2571 271.8348 289.4494 275.3439 158.6144 282.8432 304.0301 100.5214 91.4857 230.4136 70.1986 107.0053 54.9407 162.6292 791.8633 1376.3264 1942.9101 946.0678 461.5581 545.9815 727.6328 212.2109 34.6690 115.1863 154.2616 129.4988 -0.02 -0.09 -0.00 -0.01 -0.04 0.04 -0.02 -0.08 0.00 0.22 -0.31 0.47 -0.01 -0.05 -0.09 -0.01 0.01 -0.03 0.05 -0.02 -0.24 0.31 0.11 -0.32 -0.08 0.14 -0.03 -0.07 0.12 -0.00 0.04 -0.02 -0.05 -0.04 0.10 -0.05 0.01 -0.02 -0.13 -0.07 -0.03 -0.26 0.04 -0.04 0.33 0.03 -0.05 0.16 -0.03 0.05 0.07 -0.03 0.06 0.12 -0.21 0.02 0.06 -0.14 0.01 0.11 -0.20 0.02 -0.03 -0.19 0.03 -0.14 -0.13 0.03 0.07 -0.04 0.03 0.07 0.06 -0.02 -0.27 0.36 -0.02 -0.33 0.40 -0.07 0.06 0.22 -0.02 0.09 0.01 -0.01 -0.20 0.26 -0.04 0.06 -0.08 0.04 0.09 -0.09 0.03 0.04 -0.08 0.00 -0.11 -0.08 0.03 -0.01 -0.08 0.03 0.18 -0.10 0.02 0.16 0.31 -0.02 0.25 0.14 -0.00 0.14 0.29 0.07 0.56 -0.03 -0.01 0.12 0.01 0.01 -0.00 -0.11 0.02 -0.08 -0.14 0.04 0.01 -0.20 0.08 0.01 0.20 -0.08 -0.15 0.09 -0.04 -0.15 -0.14 0.04 0.04 0.09 -0.03 -0.13 -0.12 0.04 -0.13 -0.13 0.04 -0.14 -0.11 0.03 0.09 -0.11 0.01 0.01 -0.12 -0.02 -0.08 -0.16 -0.01 -0.07 0.02 -0.11 -0.01 0.10 -0.16 0.01 0.06 0.03 -0.02 -0.14 0.27 0.03 -0.17 -0.12 -0.03 0.19 -0.00 0.03 0.30 0.16 0.00 0.31 0.19 -0.01 -0.07 -0.05 -0.01 0.04 -0.12 0.06 0.13 0.19 0.06 -0.15 -0.10 -0.07 -0.22 -0.12 -0.06 0.02 -0.16 0.19 -0.18 0.29 0.02 -0.18 0.21 -0.00 0.14 -0.17 0.05 -0.02 -0.18 -0.01 0.19 -0.14 -0.21 0.11 -0.02 -0.18 0.17 -0.12 -0.08 -0.12 0.03 -0.01 -0.02 -0.19 0.00 0.04 0.26 -0.08 -0.11 0.02 -0.04 -0.08 0.01 -0.05 0.09 0.06 0.23 0.03 0.08 0.23 -0.17 0.03 -0.03 0.05 0.04 0.20 -0.09 -0.27 0.09 -0.14 -0.20 0.18 -0.12 0.00 0.00 -0.11 -0.11 0.05 0.06 0.32 -0.08 0.09 0.33 -0.05 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.08 -0.05 -0.05 -0.03 0.03 0.09 0.02 0.03 -0.01 -0.03 0.00 -0.03 -0.04 -0.01 -0.02 -0.03 -0.02 0.02 0.10 -0.10 0.02 0.05 0.01 -0.03 -0.04 -0.01 -0.01 0.02 -0.19 0.03 -0.03 0.07 0.59 -0.08 0.73 -0.05 0.01 0.02 -0.06 0.07 0.01 -0.01 -0.03 0.00 0.00 -0.04 -0.05 -0.08 0.00 0.10 -0.11 -0.04 0.05 -0.08 0.04 0.15 0.03 0.01 -0.02 -0.09 -0.12 0.06 0.03 -0.07 -0.15 0.00 0.04 -0.01 -0.17 0.08 0.01 0.07 0.22 0.08 0.12 0.18 0.15 0.02 0.04 -0.01 0.04 0.17 0.02 -0.04 -0.09 0.06 -0.29 -0.07 -0.25 0.05 -0.03 -0.01 0.06 -0.08 0.03 0.02 -0.14 -0.17 0.05 -0.25 -0.63 -0.08 0.09 0.11 -0.13 0.10 0.10 -0.09 0.09 0.17 0.17 -0.28 0.02 -0.06 -0.13 -0.02 -0.06 0.21 -0.06 0.17 0.11 0.06 0.05 0.05 0.09 -0.02 -0.07 -0.09 -0.06 -0.08 -0.04 0.20 0.12 -0.01 -0.09 -0.10 -0.14 -0.17 -0.14 -0.04 0.24 -0.17 0.46 0.13 -0.19 -0.02 0.13 -0.11 -0.09 -0.05 0.20 -0.04 -0.02 0.17 -0.16 -0.10 -0.14 0.11 -0.24 -0.00 0.14 -0.15 -0.29 0.19 -0.09 0.03 0.03 0.07 0.05 0.02 -0.00 0.07 -0.12 0.08 -0.10 0.02 -0.02 -0.10 0.04 -0.01 -0.06 0.08 0.00 -0.05 0.05 -0.02 -0.08 0.01 0.02 -0.04 0.10 0.10 0.12 -0.09 0.38 -0.00 0.04 -0.11 0.05 0.01 -0.13 0.12 -0.03 0.03 0.14 -0.14 0.23 0.03 -0.56 -0.01 -0.10 0.01 -0.04 -0.09 -0.00 -0.02 -0.09 0.06 -0.24 0.19 -0.11 -0.03 0.01 0.11 -0.06 0.08 -0.04 0.12 0.01 0.04 0.12 0.04 0.03 -0.01 0.03 -0.19 -0.04 0.10 -0.31 0.03 0.03 0.08 0.09 0.13 -0.10 0.08 -0.01 0.21 -0.50 0.10 -0.38 -0.08 -0.04 0.01 -0.07 -0.08 0.17 -0.04 0.07 -0.06 -0.10 0.16 0.28 -0.10 0.14 0.15 -0.04 0.06 0.13 -0.07 0.23 0.11 0.16 0.19 0.05 -0.05 -0.28 0.02 0.08 -0.10 0.05 -0.13 -0.18 -0.03 0.05 -0.18 -0.07 -0.03 -0.05 -0.13 0.00 -0.05 -0.17 -0.14 -0.20 -0.01 0.03 -0.04 -0.11 0.04 -0.22 0.02 -0.18 -0.23 -0.28 0.06 0.25 0.01 0.07 0.02 0.01 0.15 0.10 0.00 0.36 0.12 0.12 0.01 0.02 -0.00 -0.04 0.04 -0.02 -0.00 0.02 0.07 -0.14 0.49 -0.21 0.01 -0.01 -0.03 -0.03 0.05 0.10 -0.04 0.00 0.02 0.73 0.09 -0.14 -0.01 0.00 0.00 0.02 -0.02 0.03 -0.02 0.00 0.23 -0.01 -0.03 -0.02 0.01 -0.01 -0.03 0.04 -0.01 0.01 0.00 -0.04 0.02 0.00 -0.01 0.08 -0.01 -0.00 -0.00 0.01 -0.05 -0.19 0.03 0.24 -0.00 0.07 0.09 -0.10 0.04 0.16 -0.16 -0.13 -0.07 0.06 0.16 -0.24 -0.07 -0.16 0.10 -0.08 0.17 -0.05 0.04 -0.08 -0.08 0.09 0.02 0.03 0.09 -0.10 0.05 0.12 -0.02 -0.01 0.00 0.13 -0.03 0.05 0.22 -0.18 -0.11 0.18 -0.23 -0.27 -0.20 0.00 0.01 -0.20 -0.06 -0.02 -0.21 -0.04 -0.02 -0.43 0.02 0.18 -0.05 0.04 0.09 0.09 -0.03 0.14 -0.04 -0.18 -0.33 -0.25 0.07 -0.10 0.12 -0.08 0.02 0.23 -0.02 -0.00 -0.10 0.21 -0.07 -0.42 0.34 -0.04 -0.02 -0.04 -0.04 0.07 -0.08 -0.03 -0.07 0.22 0.00 0.02 -0.06 -0.05 0.12 -0.05 -0.03 0.08 -0.07 -0.14 -0.15 -0.16 0.01 -0.16 -0.11 0.06 0.20 -0.00 0.07 0.23 -0.03 -0.05 -0.03 -0.01 0.05 0.08 -0.15 0.02 -0.01 -0.06 -0.20 -0.05 0.29 -0.12 -0.03 -0.04 0.07 0.01 -0.03 -0.06 -0.00 -0.01 -0.01 -0.04 0.09 -0.03 0.01 0.01 0.05 -0.04 0.08 -0.05 -0.00 -0.01 0.08 0.02 0.08 0.11 -0.04 0.02 -0.04 0.19 -0.07 0.10 0.03 -0.02 0.02 0.03 0.04 0.04 0.03 -0.02 -0.12 -0.16 0.21 0.79 0.00 -0.00 -0.03 -0.01 0.05 -0.01 0.02 0.22 0.20 -0.18 0.59 -0.24 -0.06 0.00 -0.06 0.00 -0.08 -0.11 0.04 -0.04 -0.03 -0.58 0.17 0.03 -0.00 -0.00 -0.00 -0.04 -0.01 0.03 -0.01 -0.04 0.08 0.01 -0.03 -0.02 -0.01 -0.00 -0.01 0.05 -0.02 0.04 0.04 -0.02 0.04 0.04 0.05 0.16 -0.03 0.01 0.05 0.07 -0.03 -0.13 -0.03 -0.03 -0.03 -0.05 -0.03 -0.04 0.04 0.66 0.61 -0.02 -0.18 0.05 -0.17 -0.05 -0.04 0.02 -0.00 0.04 -0.02 0.04 0.00 0.09 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 0.03 -0.04 0.05 -0.00 0.02 0.04 0.01 0.00 0.18 -0.10 -0.02 -0.03 -0.02 -0.01 -0.03 0.04 -0.01 0.04 -0.01 -0.02 -0.01 0.04 0.20 0.01 0.02 -0.02 -0.32 0.16 -0.15 -0.11 -0.27 0.30 0.25 0.01 0.05 0.12 0.04 -0.01 -0.12 -0.35 0.07 0.01 0.01 -0.01 -0.02 0.29 -0.07 0.01 -0.00 0.01 -0.06 0.05 -0.05 0.07 -0.00 0.23 0.00 0.05 0.05 0.00 -0.01 0.00 -0.07 0.06 0.06 -0.03 -0.00 -0.01 -0.04 -0.07 -0.23 -0.01 -0.01 -0.00 0.41 0.03 0.20 -0.01 -0.02 0.01 0.22 -0.09 0.12 0.08 0.25 -0.16 0.52 0.14 0.07 -0.03 -0.01 0.05 0.07 0.13 -0.13 0.00 -0.03 -0.00 -0.03 0.30 -0.08 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.10 -0.01 0.30 -0.04 -0.00 -0.01 0.01 0.02 0.03 0.02 -0.02 -0.02 -0.03 -0.01 -0.01 -0.05 -0.11 -0.48 -0.00 0.01 0.01 -0.18 -0.01 -0.11 0.01 -0.01 0.00 0.25 -0.09 0.11 0.09 0.16 -0.29 -0.18 -0.21 0.02 -0.20 -0.15 0.15 -0.11 -0.30 -0.04 -0.00 -0.00 0.01 0.07 0.21 -0.05 0.00 -0.00 -0.00 -0.10 0.12 -0.18 0.17 -0.03 0.17 0.16 0.12 0.13 -0.02 0.01 0.01 0.21 -0.22 -0.15 0.01 0.00 -0.02 0.01 0.14 0.12 -0.05 0.01 0.01 0.38 -0.02 -0.10 0.02 0.02 -0.02 -0.16 -0.09 -0.23 -0.05 -0.17 0.10 0.12 0.16 -0.02 -0.13 -0.21 0.34 0.01 0.09 0.07 0.00 0.01 -0.01 -0.04 -0.18 0.05 0.00 -0.01 -0.01 0.24 0.06 -0.28 -0.04 0.01 -0.16 -0.26 0.30 0.22 -0.02 0.02 0.01 0.26 -0.29 -0.21 -0.00 -0.02 0.02 -0.02 0.06 -0.14 0.01 -0.00 0.02 -0.08 -0.03 -0.08 0.01 0.01 -0.00 -0.07 -0.03 -0.09 -0.02 -0.12 0.03 0.15 0.14 -0.00 -0.12 -0.05 0.07 0.02 0.03 0.02 -0.00 0.01 -0.00 0.01 -0.17 0.04 -0.03 0.01 -0.00 -0.22 0.07 -0.00 -0.04 0.02 -0.14 0.84 -0.22 -0.04 -0.03 0.02 0.01 0.09 -0.10 -0.07 -0.01 -0.01 0.01 -0.01 -0.00 -0.14 0.01 -0.01 0.01 -0.02 -0.02 -0.04 0.01 0.02 -0.00 -0.19 -0.05 -0.20 -0.07 -0.20 0.15 -0.21 -0.31 0.03 -0.06 -0.06 0.09 0.13 0.25 -0.10 -0.01 -0.04 0.00 -0.05 0.45 -0.11 -0.01 0.00 -0.00 0.08 -0.04 0.02 -0.01 -0.04 0.39 0.15 -0.06 -0.03 -0.01 0.01 -0.00 0.07 -0.09 -0.08 0.02 0.02 -0.03 0.03 0.05 0.20 0.03 0.00 0.02 -0.36 -0.00 -0.03 0.01 0.01 -0.00 -0.04 -0.08 -0.11 -0.01 -0.09 -0.02 0.02 0.02 -0.00 -0.20 -0.12 0.15 -0.03 -0.08 0.01 -0.00 0.00 0.00 0.01 -0.03 0.01 0.03 0.01 -0.01 -0.31 -0.16 0.51 0.07 -0.01 -0.03 -0.33 -0.33 -0.36 0.00 0.03 0.03 0.10 -0.18 -0.26 0.00 -0.01 0.00 -0.01 0.13 -0.06 0.00 0.01 -0.01 0.08 0.03 0.07 0.01 -0.00 0.00 0.04 -0.01 0.02 0.02 0.01 -0.06 0.02 0.01 0.00 -0.11 -0.00 -0.04 -0.11 -0.08 0.16 0.01 -0.00 -0.01 -0.04 0.02 -0.00 -0.04 0.02 0.01 0.83 -0.32 0.12 0.06 -0.01 0.00 0.16 -0.21 -0.15 -0.00 0.01 0.01 0.01 -0.03 -0.05 -0.00 -0.00 0.00 -0.01 0.05 -0.04 -0.03 0.01 -0.02 0.13 0.04 0.10 0.01 0.00 0.00 -0.02 0.24 0.15 -0.02 -0.13 0.01 -0.00 0.04 -0.01 -0.24 0.07 -0.31 0.06 0.07 -0.09 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.04 -0.07 0.45 -0.10 -0.04 -0.01 0.06 0.05 0.01 -0.03 0.02 -0.06 0.01 -0.01 -0.01 -0.02 0.01 -0.05 0.63 -0.25 0.01 -0.00 0.00 -0.15 0.00 0.00 0.01 -0.01 -0.03 0.02 0.66 0.48 -0.03 -0.14 0.03 0.01 -0.03 0.01 -0.24 -0.04 -0.04 -0.00 0.04 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.34 0.07 0.04 -0.03 0.01 0.00 -0.01 0.01 0.01 0.15 -0.17 -0.12 0.01 0.00 -0.01 0.02 -0.19 0.08 0.00 -0.02 -0.01 -0.03 0.00 0.07 -0.01 -0.01 -0.03 0.04 0.28 0.23 -0.00 0.09 0.08 -0.03 0.02 -0.01 0.57 -0.12 0.57 0.05 -0.00 -0.15 -0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.05 0.06 0.33 -0.07 -0.04 0.07 -0.06 -0.05 -0.02 0.00 -0.01 -0.04 -0.01 -0.06 -0.01 0.00 0.01 -0.01 0.09 -0.03 0.00 -0.00 -0.00 -0.07 0.01 0.03 -0.00 -0.01 0.00 0.04 0.01 0.04 0.03 0.08 -0.05 -0.04 -0.03 -0.00 0.14 -0.01 0.10 -0.21 0.23 0.85 0.01 -0.01 -0.02 -0.15 0.10 -0.02 0.00 -0.00 -0.00 -0.14 0.05 -0.01 -0.06 0.00 0.07 0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 -0.01 0.24 -0.06 0.01 -0.01 -0.03 -0.02 -0.01 -0.07 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 0.10 0.08 0.00 -0.18 0.01 -0.10 -0.04 0.10 0.22 -0.02 -0.01 -0.00 -0.06 0.05 -0.01 0.00 -0.00 -0.00 -0.05 0.02 -0.01 0.68 -0.15 -0.06 -0.02 0.02 0.01 0.00 0.01 0.00 0.09 -0.05 -0.00 -0.02 0.02 -0.00 0.01 -0.58 0.16 0.01 0.00 -0.01 -0.10 -0.00 -0.04 -0.01 0.01 -0.01 0.19 -0.10 0.07 -0.05 -0.12 0.14 -0.04 0.00 -0.01 -0.04 -0.03 0.02 0.18 0.63 -0.09 -0.00 -0.02 0.02 0.03 0.27 -0.07 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.00 -0.00 -0.33 -0.01 -0.03 -0.03 0.00 0.00 -0.00 -0.02 0.03 0.02 0.00 0.00 0.01 -0.00 -0.03 -0.06 -0.04 -0.04 -0.00 0.51 0.01 0.12 -0.00 0.01 -0.02 0.18 -0.06 0.08 -0.05 -0.12 0.13 0.35 0.05 0.06 -0.36 -0.32 0.30 0.00 0.03 0.00 -0.00 0.01 -0.01 -0.03 -0.16 0.04 -0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.02 -0.00 0.20 0.02 0.03 0.03 0.03 0.00 -0.04 -0.21 0.30 0.27 -0.02 -0.01 -0.03 0.02 0.17 0.39 -0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 0.01 0.00 0.16 0.01 0.03 0.24 0.21 -0.19 0.09 0.32 -0.06 -0.00 0.03 -0.04 -0.07 -0.43 0.11 0.00 0.00 0.01 -0.00 0.03 -0.07 0.09 -0.01 0.55 -0.02 -0.05 -0.05 -0.02 -0.00 0.02 0.14 -0.19 -0.18 -0.01 -0.00 -0.02 0.00 0.08 0.20 -0.02 -0.02 0.00 0.25 0.00 0.06 -0.02 0.03 -0.03 0.50 -0.23 0.18 -0.13 -0.30 0.36 -0.34 -0.06 -0.06 -0.03 -0.01 0.00 -0.04 -0.12 0.04 0.00 0.01 -0.02 -0.03 -0.19 0.05 -0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.00 0.24 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 0.02 -0.01 -0.16 -0.39 0.01 0.01 -0.00 -0.08 -0.00 -0.03 -0.02 0.02 -0.02 0.34 -0.17 0.11 -0.09 -0.19 0.24 0.34 0.06 0.06 0.24 0.21 -0.19 -0.07 -0.21 0.05 0.00 -0.01 0.02 0.04 0.22 -0.06 0.00 0.00 0.00 0.01 0.02 -0.03 -0.06 0.01 -0.28 -0.01 -0.02 -0.02 -0.02 -0.00 0.02 0.13 -0.19 -0.17 -0.02 -0.01 -0.02 0.01 0.16 0.39 0.01 0.01 -0.00 -0.16 -0.00 -0.05 -0.00 0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.01 0.00 0.00 0.05 0.06 -0.07 0.02 0.05 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.06 -0.04 -0.32 0.62 0.00 -0.00 0.01 0.17 0.50 0.45 -0.01 -0.00 0.00 0.04 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.01 0.02 -0.01 -0.01 0.01 0.10 0.10 -0.13 -0.02 0.00 0.00 0.01 -0.01 -0.02 -0.05 0.12 0.07 0.77 -0.21 0.25 0.01 0.03 -0.00 0.01 0.02 0.05 -0.00 -0.00 -0.00 0.01 0.05 0.02 -0.09 -0.45 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.13 -0.01 0.01 -0.05 0.01 -0.02 -0.01 0.07 -0.02 -0.01 -0.01 0.01 0.11 0.10 -0.14 -0.04 0.01 -0.00 0.01 -0.01 -0.02 -0.26 0.72 0.41 -0.27 0.08 -0.09 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.02 -0.02 -0.09 -0.00 -0.00 -0.03 0.03 0.02 -0.04 -0.03 -0.04 -0.07 0.02 0.02 0.00 -0.00 -0.30 -0.01 0.02 0.02 -0.00 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.01 0.12 0.12 -0.16 -0.03 0.00 0.00 -0.01 0.01 0.04 -0.07 0.21 0.12 0.35 -0.10 0.12 -0.01 -0.05 0.00 -0.01 -0.03 -0.05 -0.00 0.00 -0.00 0.00 0.02 0.01 0.16 0.80 0.02 -0.00 -0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.02 0.00 -0.02 0.00 -0.00 0.25 0.01 -0.02 -0.02 0.00 -0.01 -0.00 0.04 -0.01 -0.02 -0.02 0.03 0.32 0.32 -0.42 -0.06 0.01 0.00 -0.03 0.02 0.05 0.01 -0.01 -0.00 -0.17 0.05 -0.06 0.00 0.02 -0.00 0.01 0.01 0.02 0.00 0.01 0.00 -0.02 -0.07 -0.03 -0.06 -0.29 -0.01 -0.01 -0.02 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.04 -0.00 0.00 0.68 0.02 -0.06 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.02 0.02 -0.03 -0.35 -0.35 0.46 0.06 -0.00 -0.00 -0.03 0.02 0.05 -0.11 0.32 0.18 0.08 -0.03 0.03 0.00 0.01 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.02 0.07 0.03 -0.03 -0.15 -0.00 -0.01 -0.05 0.05 0.01 -0.02 -0.01 -0.01 -0.03 0.01 -0.04 -0.00 0.00 0.58 0.02 -0.05 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.05 0.05 -0.07 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.08 0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.04 0.26 0.82 0.40 -0.00 -0.00 -0.00 -0.04 -0.21 0.19 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.05 -0.03 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.05 -0.04 -0.07 -0.22 -0.14 0.00 0.00 0.00 -0.13 -0.63 0.71 -0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.06 -0.00 0.00 -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 -0.19 0.26 0.72 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.04 0.11 0.15 0.58 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.04 0.02 0.02 -0.02 -0.04 -0.06 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.06 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.02 -0.01 0.15 -0.20 -0.55 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.02 -0.05 0.14 0.20 0.74 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.05 -0.02 -0.01 0.01 0.03 0.04 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.10 0.03 -0.06 0.01 -0.00 0.02 0.05 -0.06 0.94 -0.22 0.12 0.01 -0.02 -0.05 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.07 -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 0.01 -0.00 -0.06 -0.10 0.05 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.14 -0.04 0.01 -0.00 -0.00 -0.01 -0.02 0.02 -0.14 0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.03 0.10 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.05 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.02 0.01 0.95 -0.24 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.13 -0.03 0.02 -0.02 0.02 0.07 -0.04 0.05 0.05 0.00 0.00 0.00 0.00 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 -0.02 0.02 -0.03 -0.05 0.02 0.51 0.76 -0.37 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 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 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 1.00783 108.06339 1181.08162 1292.13403 1581.41075 0.99977 0.01501 -0.01514 -0.01503 0.99989 -0.00115 0.01512 0.00138 0.99988 asymmetric 1 0.07333 0.06703 0.05477 1.52804 1.39671 1.14122 379658.0 53.64 66.35 80.93 119.66 196.26 254.74 277.57 291.99 294.88 315.33 340.63 359.66 368.53 377.40 384.89 399.94 558.41 577.93 631.62 661.86 697.60 709.75 767.76 837.37 975.45 1026.88 1069.75 1129.63 1191.16 2302.93 2306.20 2328.70 2332.37 2344.05 2377.70 4752.71 4831.10 4855.29 4957.54 4970.25 5144.77 5245.98 5505.51 5507.76 5509.81 5516.26 5518.22 0.144604 0.159547 0.160492 0.103980 -458.732575 -458.717632 -458.716687 -458.773199 100.118 49.943 118.939 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.269 98.340 43.982 49.721 1 0.594 1.982 5.399 2 0.595 1.979 4.977 3 0.596 1.975 4.585 4 0.600 1.961 3.815 5 0.614 1.917 2.854 6 0.628 1.871 2.359 7 0.635 1.850 2.200 8 0.639 1.836 2.106 9 0.640 1.833 2.088 10 0.647 1.812 1.966 11 0.656 1.784 1.827 12 0.663 1.763 1.731 13 0.666 1.752 1.688 14 0.670 1.742 1.646 15 0.673 1.733 1.612 16 0.679 1.714 1.546 17 0.756 1.496 1.007 18 0.767 1.466 0.956 19 0.799 1.385 0.830 20 0.818 1.339 0.766 21 0.841 1.284 0.697 22 0.849 1.265 0.675 23 0.889 1.176 0.579 24 0.939 1.070 0.482 0.148847e-47 -47.827261 -110.126338 0.485220e+19 18.685939 43.025964 0.606186e-61 -61.217394 -140.958259 1 0.555096e+01 0.744368 1.713972 2 0.448418e+01 0.651683 1.500556 3 0.367288e+01 0.565007 1.300976 4 0.247499e+01 0.393574 0.906238 5 0.149209e+01 0.173794 0.400175 6 0.113553e+01 0.055200 0.127102 7 0.103630e+01 0.015486 0.035658 8 0.981414e+00 -0.008148 -0.018761 9 0.971018e+00 -0.012773 -0.029410 10 0.902834e+00 -0.044392 -0.102217 11 0.829440e+00 -0.081215 -0.187005 12 0.780776e+00 -0.107474 -0.247467 13 0.759725e+00 -0.119344 -0.274799 14 0.739640e+00 -0.130980 -0.301592 15 0.723351e+00 -0.140651 -0.323861 16 0.692394e+00 -0.159647 -0.367600 17 0.463194e+00 -0.334237 -0.769610 18 0.443180e+00 -0.353420 -0.813779 19 0.394095e+00 -0.404399 -0.931163 20 0.369742e+00 -0.432101 -0.994950 21 0.343503e+00 -0.464069 -1.068559 22 0.335147e+00 -0.474765 -1.093186 23 0.298696e+00 -0.524770 -1.208328 24 0.261300e+00 -0.582861 -1.342088 0.197608e+06 5.295805 12.194043 1 0.607344e+01 0.783435 1.803925 2 0.501197e+01 0.700009 1.611830 3 0.420676e+01 0.623948 1.436692 4 0.302499e+01 0.480725 1.106909 5 0.207363e+01 0.316732 0.729302 6 0.174074e+01 0.240734 0.554310 7 0.165062e+01 0.217646 0.501150 8 0.160144e+01 0.204511 0.470904 9 0.159219e+01 0.201995 0.465110 10 0.153204e+01 0.185270 0.426601 11 0.146849e+01 0.166871 0.384234 12 0.142715e+01 0.154470 0.355681 13 0.140950e+01 0.149064 0.343232 14 0.139279e+01 0.143884 0.331306 15 0.137934e+01 0.139671 0.321604 16 0.135405e+01 0.131636 0.303103 17 0.118158e+01 0.072462 0.166851 18 0.116814e+01 0.067494 0.155411 19 0.113664e+01 0.055623 0.128077 20 0.112186e+01 0.049938 0.114988 21 0.110663e+01 0.044001 0.101315 22 0.110193e+01 0.042155 0.097066 23 0.108243e+01 0.034398 0.079204 24 0.106416e+01 0.027007 0.062187 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.556111e+06 5.745162 13.228724 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9661 -1.4631 -3.6134 4.3661 -37.3828 -26.1852 -53.1606 1.7284 -5.6029 -0.7277 1.5268 12.7243 -14.2511 1.7284 -5.6029 -0.7277 38.9547 -15.8555 -28.6558 15.6206 0.5278 -20.8301 -21.0422 -4.0079 6.7672 -18.9863 -543.5028 -355.8280 -432.0207 -20.4970 -34.2854 33.1202 -20.5078 -15.6211 -19.3211 -154.4432 -143.2773 -125.3775 27.7972 -23.6909 11.3934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8771791 9.073E-10 1.055E-5 0.1446041 0.1595474 -458.7176317 -458.7166875 -458.7731995 -11.7724718,2.4580902,9.3143816,1.4091582,-0.3785087,1.7304953 C01 [X(H12O6)] -1.248195 -1.0223982 0.5894401 -0.846118 -0.2151381 0.1271133 -0.1840982 -0.9341833 -0.0697763 0.1396139 -0.0924899 -1.0660426 0.5341588 0.2423443 0.0737415 0.2606682 0.7446203 0.2204497 0.0793981 0.2073157 0.4687934 0.3738181 0.0636637 -0.0629901 0.0226522 0.3553919 0.0090521 -0.0621645 0.0537552 0.3703011 0.29566 -0.0145442 0.053909 0.0393442 0.3826104 -0.024675 0.0527757 -0.0010658 0.4116536 0.4607603 0.0128121 -0.1879531 0.0044958 0.3700578 -0.1669936 -0.2075113 -0.1839954 0.9817709 0.5893763 -0.2709408 0.1568377 -0.2565641 0.7871143 -0.2794511 0.1585707 -0.306593 0.4856221 -0.7136054 0.1674907 0.040252 0.1611447 -1.0654772 0.0356422 0.0667135 0.0510887 -1.1476622 0.2854751 -0.0108564 -0.0018867 -0.0238758 0.4307136 -0.0066386 -0.0615647 -0.0056082 0.3736138 -0.8510064 0.0182284 0.0012486 0.0108466 -0.9601348 -0.0376769 -0.0063798 -0.0463171 -1.0504635 0.4684921 -0.0582751 -0.1594821 -0.0811551 0.4576201 0.0721986 -0.2245817 0.0646172 0.6742438 0.363588 -0.0365195 -0.1664293 -0.0305031 0.4696193 0.1580414 -0.1280365 0.1590859 1.00791 0.5466096 0.0620262 0.1323416 0.0935028 0.4650288 0.0430088 0.1941009 0.0486899 0.5036506 -0.9448224 0.0571364 0.0479867 0.0554093 -0.9772632 0.1354282 0.0259692 0.0924301 -1.116042 0.3875318 -0.07339 -0.0346684 -0.0553025 0.3207196 -0.046628 0.0086744 0.0055915 0.3868312 -0.6449527 0.003345 -0.0320546 -0.0145224 -1.107887 -0.0373743 -0.0411802 -0.0499275 -1.1097207 0.3505201 0.0002615 0.037415 -0.0472574 1.016102 -0.0405741 0.0352708 -0.053113 0.4008448 -1.0694731 0.0245032 -0.0429476 0.0351158 -1.1030488 0.1206756 -0.0203166 0.0823859 -0.8981477 0.4139878 0.0278527 0.0175667 0.010099 0.3483962 -0.0847086 -0.009352 -0.0258504 0.3228433 61.0686645|0.0258054|65.1167914|-0.4578369|0.4861532|66.7571478 -0.000002252 -0.000001235 0.000009130 -0.000015697 -0.000003363 -0.000012896 -0.000017593 0.000001985 -0.000012601 0.000012456 0.000008379 0.000016290 -0.000001746 0.000005917 -0.000007887 -0.000014067 0.000004530 0.000001156 -0.000006965 0.000002416 0.000004813 0.000008480 0.000002872 -0.000004337 0.000036138 -0.000003404 0.000019763 -0.000010589 -0.000001852 0.000010597 0.000018685 -0.000005235 0.000004369 -0.000016869 -0.000006323 0.000002151 0.000004722 -0.000001387 -0.000004080 0.000004352 0.000006203 -0.000007307 0.000012797 -0.000008289 -0.000014106 0.000003196 0.000016807 0.000003206 -0.000008034 -0.000016751 -0.000009418 -0.000007014 -0.000001270 0.000001156 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:-1.0907,-1.8699,.7942;-.541,-1.2226,1.2889;-.7727,-2.7376,1.0724;.3001,1.9277,-2.1456;-.5238,-1.5139,-.8449;.0001,.9479,1.5887;-.8053,2.2835,.8099;-1.7494,2.2638,1.0096;2.2583,-.4047,-.2461;1.745,-.1978,.5579;-.7381,2.042,-.1438;1.5765,-.7057,-.8722;-.1076,-1.1633,-1.667;-.3477,-1.7696,-2.3779;-.5316,1.5552,-1.8274;-.388,.5828,-1.8197;.4689,.1301,1.8842;.6622,.2494,2.822; 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:-1.0907,-1.8699,.7942;-.541,-1.2226,1.2889;-.7727,-2.7376,1.0724;.3001,1.9277,-2.1456;-.5238,-1.5139,-.8449;.0001,.9479,1.5887;-.8053,2.2835,.8099;-1.7494,2.2638,1.0096;2.2583,-.4047,-.2461;1.745,-.1978,.5579;-.7381,2.042,-.1438;1.5765,-.7057,-.8722;-.1076,-1.1633,-1.667;-.3477,-1.7696,-2.3779;-.5316,1.5553,-1.8274;-.388,.5828,-1.8197;.4689,.1301,1.8842;.6622,.2494,2.822; 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 CONF39 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 30 294.2412460243 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) -0.0142194828 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982797 0.000000 0.965163 1.547834 0.000000 4.999780 4.735794 5.768106 0.000000 1.770502 2.153708 2.288117 3.770258 0.000000 3.124224 2.256916 3.800865 3.872337 3.501031 0.000000 4.163160 3.548501 5.028042 3.175459 4.151813 1.743231 0.000000 4.191352 3.700425 5.096273 3.777393 4.383163 2.264394 0.965185 0.000000 3.800585 3.295656 4.045652 3.589252 3.054313 3.208684 4.210351 4.975865 0.000000 3.300401 2.609675 3.612988 3.730219 2.974452 2.328093 3.567117 4.298178 0.976068 0.000000 4.038131 3.570569 4.931999 2.257914 3.630639 2.177931 0.986096 1.549910 3.869771 3.416852 0.000000 3.353473 3.069439 3.664478 3.191438 2.250549 3.357906 4.175816 4.839464 0.973403 1.526967 3.665718 0.000000 2.742795 2.988104 3.228769 3.154221 0.985859 3.881745 4.301346 4.648017 2.862147 3.051960 3.604302 1.917595 0.000000 3.259458 3.712450 3.608622 3.760758 1.564111 4.820745 5.176748 5.450495 3.633036 3.933078 4.435258 2.664872 0.964735 0.000000 4.349311 4.174690 5.186081 0.965279 3.222563 3.510156 2.749632 3.167551 3.758431 3.734452 1.764647 3.235496 2.756050 3.375119 0.000000 3.652644 3.598153 4.420119 1.545421 2.316209 3.449812 3.159320 3.561472 3.233344 3.288216 2.249537 2.533227 1.775021 2.418047 0.983021 0.000000 2.760479 1.789969 3.228639 4.415810 3.337101 0.987888 2.722990 3.199729 2.833089 1.869541 3.037254 3.085993 3.823110 4.737241 4.099783 3.828641 0.000000 3.416976 2.442249 3.747234 5.255898 4.238103 1.564406 3.215526 3.627471 3.519661 2.549143 3.737653 3.923611 4.768497 5.668742 4.974640 4.770674 0.964844 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:1.7105,-.7653,-1.4645;1.2155,-1.2741,-.7848;2.638,-.9945,-1.3272;-1.8654,2.0336,.6277;1.3958,.8705,-.8648;-.7801,-1.6585,.1967;-2.29,-.9642,-.3296;-2.4541,-1.1885,-1.2539;.9118,.2974,2.096;.6451,-.5289,1.6503;-2.0884,.001,-.3301;1.0346,.9179,1.3561;1.0967,1.6866,-.3996;1.6042,2.4179,-.7716;-1.6556,1.7102,-.2573;-.6753,1.7512,-.3169;.1303,-1.9032,.4921;.1008,-2.8398,.722; 1.5280411 1.3967136 1.1412223 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= 4.03D-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 -458.877179068391 -458.877179068 1 4.572895106177e+02 -1.673693553039e+03 4.632918604817e+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. PT47.200S Fri Sep 30 03:01:15 2022 -19.12887 -19.12839 -19.12528 -19.12418 -19.12389 -19.10643 -1.02744 -1.01835 -1.01606 -1.00478 -1.00109 -0.99184 -0.54560 -0.53983 -0.53191 -0.53103 -0.52697 -0.51454 -0.43585 -0.42832 -0.39982 -0.39552 -0.38878 -0.36836 -0.33055 -0.32903 -0.32535 -0.32369 -0.32143 -0.30937 0.00852 0.04962 0.05004 0.06996 0.08491 0.09640 0.11844 0.12247 0.12669 0.14464 0.14855 0.15476 0.16387 0.16687 0.17845 0.18514 0.19098 0.20237 0.21349 0.21792 0.22451 0.24208 0.24447 0.25001 0.25524 0.27060 0.27414 0.28366 0.28902 0.29270 0.32462 0.36257 0.38017 0.40955 0.42867 0.45361 0.49994 0.51846 0.52746 0.53050 0.55046 0.56241 0.58350 0.58866 0.61418 0.63343 0.63661 0.65227 0.92789 0.92938 0.95300 0.96585 0.97905 0.98919 1.01009 1.02809 1.03901 1.04673 1.05010 1.06072 1.07323 1.08208 1.09019 1.09570 1.10458 1.11022 1.22130 1.23760 1.24906 1.26095 1.27930 1.28268 1.30166 1.33136 1.34449 1.34956 1.36803 1.38640 1.40820 1.41498 1.44339 1.47395 1.51796 1.53154 1.53655 1.58829 1.60479 1.62110 1.63228 1.65168 1.69250 1.70959 1.73711 1.78060 1.83279 1.84347 2.01609 2.02479 2.03097 2.04678 2.06311 2.19246 2.25311 2.29404 2.31512 2.35678 2.37116 2.38858 2.51386 2.53692 2.55574 2.59179 2.59851 2.61791 2.70135 2.70822 2.72496 2.75823 2.77344 2.84632 3.07044 3.07724 3.09495 3.10237 3.11039 3.11497 3.13235 3.13898 3.15096 3.16259 3.16863 3.18382 3.29700 3.30913 3.31620 3.32196 3.33425 3.38383 3.67162 3.69094 3.70274 3.71320 3.72671 3.73232 3.88867 3.89894 3.90964 3.92018 3.93730 3.94757 4.95805 4.99416 5.00336 5.01283 5.01738 5.02768 5.34413 5.38319 5.39326 5.40575 5.44965 5.47879 5.64012 5.64814 5.66188 5.66764 5.67429 5.73450 49.86624 49.87687 49.89212 49.90932 49.92881 49.94986 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 -0.726599 0.409699 0.319722 0.308582 0.404912 0.425739 -0.732662 0.312536 -0.742968 0.376076 0.420246 0.356537 -0.755316 0.351849 -0.725017 0.416186 -0.766373 0.346850 0.00000 1.9661 -1.4631 -3.6134 4.3661 -37.3828 -26.1852 -53.1606 1.7284 -5.6029 -0.7277 1.5268 12.7243 -14.2511 1.7284 -5.6029 -0.7277 38.9547 -15.8555 -28.6558 15.6206 0.5278 -20.8301 -21.0422 -4.0079 6.7672 -18.9863 -543.5028 -355.8280 -432.0207 -20.4970 -34.2854 33.1202 -20.5078 -15.6211 -19.3211 -154.4432 -143.2773 -125.3775 27.7972 -23.6909 11.3934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8771791 RMSD=8.880e-10 Dipole=-1.2481951,-1.0223983,0.5894401 Quadrupole=-11.7724717,2.4580902,9.3143815,1.4091583,-0.3785085,1.7304951 PG=C01 [X(H12O6)] 0 -1.0907023277 -1.8698525783 0.7941760827 0 -0.5410247392 -1.2225908497 1.2889454326 0 -0.7726645697 -2.7375970828 1.0724031196 0 0.3001293477 1.9276510246 -2.1456116603 0 -0.5237973146 -1.5138817849 -0.8449035845 0 0.0000596917 0.9479039372 1.5886948436 0 -0.8052702664 2.2834813533 0.8098943878 0 -1.7493671944 2.2638129934 1.0095835839 0 2.2582955126 -0.404743999 -0.2460721838 0 1.7450010065 -0.1978403712 0.5579350116 0 -0.7380796613 2.041969694 -0.1438048577 0 1.5764654965 -0.705723011 -0.8721977818 0 -0.1076289356 -1.1632614009 -1.6669659091 0 -0.3477494785 -1.7695905773 -2.3778955156 0 -0.5316252255 1.5552497534 -1.8273905663 0 -0.3879986115 0.5828076821 -1.8197241445 0 0.4688518748 0.1300965883 1.8842400962 0 0.6622380786 0.2493580383 2.8219508893 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:-1.0907,-1.8699,.7942;-.541,-1.2226,1.2889;-.7727,-2.7376,1.0724;.3001,1.9277,-2.1456;-.5238,-1.5139,-.8449;.0001,.9479,1.5887;-.8053,2.2835,.8099;-1.7494,2.2638,1.0096;2.2583,-.4047,-.2461;1.745,-.1978,.5579;-.7381,2.042,-.1438;1.5765,-.7057,-.8722;-.1076,-1.1633,-1.667;-.3477,-1.7696,-2.3779;-.5316,1.5553,-1.8274;-.388,.5828,-1.8197;.4689,.1301,1.8842;.6622,.2494,2.822; 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 CONF39 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 30 294.2412460243 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) -0.0142194828 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982797 0.000000 0.965163 1.547834 0.000000 4.999780 4.735794 5.768106 0.000000 1.770502 2.153708 2.288117 3.770258 0.000000 3.124224 2.256916 3.800865 3.872337 3.501031 0.000000 4.163160 3.548501 5.028042 3.175459 4.151813 1.743231 0.000000 4.191352 3.700425 5.096273 3.777393 4.383163 2.264394 0.965185 0.000000 3.800585 3.295656 4.045652 3.589252 3.054313 3.208684 4.210351 4.975865 0.000000 3.300401 2.609675 3.612988 3.730219 2.974452 2.328093 3.567117 4.298178 0.976068 0.000000 4.038131 3.570569 4.931999 2.257914 3.630639 2.177931 0.986096 1.549910 3.869771 3.416852 0.000000 3.353473 3.069439 3.664478 3.191438 2.250549 3.357906 4.175816 4.839464 0.973403 1.526967 3.665718 0.000000 2.742795 2.988104 3.228769 3.154221 0.985859 3.881745 4.301346 4.648017 2.862147 3.051960 3.604302 1.917595 0.000000 3.259458 3.712450 3.608622 3.760758 1.564111 4.820745 5.176748 5.450495 3.633036 3.933078 4.435258 2.664872 0.964735 0.000000 4.349311 4.174690 5.186081 0.965279 3.222563 3.510156 2.749632 3.167551 3.758431 3.734452 1.764647 3.235496 2.756050 3.375119 0.000000 3.652644 3.598153 4.420119 1.545421 2.316209 3.449812 3.159320 3.561472 3.233344 3.288216 2.249537 2.533227 1.775021 2.418047 0.983021 0.000000 2.760479 1.789969 3.228639 4.415810 3.337101 0.987888 2.722990 3.199729 2.833089 1.869541 3.037254 3.085993 3.823110 4.737241 4.099783 3.828641 0.000000 3.416976 2.442249 3.747234 5.255898 4.238103 1.564406 3.215526 3.627471 3.519661 2.549143 3.737653 3.923611 4.768497 5.668742 4.974640 4.770674 0.964844 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:1.7105,-.7653,-1.4645;1.2155,-1.2741,-.7848;2.638,-.9945,-1.3272;-1.8654,2.0336,.6277;1.3958,.8705,-.8648;-.7801,-1.6585,.1967;-2.29,-.9642,-.3296;-2.4541,-1.1885,-1.2539;.9118,.2974,2.096;.6451,-.5289,1.6503;-2.0884,.001,-.3301;1.0346,.9179,1.3561;1.0967,1.6866,-.3996;1.6042,2.4179,-.7716;-1.6556,1.7102,-.2573;-.6753,1.7512,-.3169;.1303,-1.9032,.4921;.1008,-2.8398,.722; 1.5280411 1.3967136 1.1412223 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= 4.03D-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 -458.877179068391 -458.877179068 1 4.572895106177e+02 -1.673693553039e+03 4.632918604817e+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 7.7274 160.45 0.0250 0.000 30 31 0.69351 -458.593203679 2 Singlet-A 7.9964 155.05 0.0313 0.000 28 31 -0.13548 28 33 0.11137 29 31 0.66692 3 Singlet-A 8.0617 153.79 0.0290 0.000 27 31 -0.15614 28 31 0.64985 29 31 0.12988 29 33 0.10347 4 Singlet-A 8.1090 152.90 0.0695 0.000 27 31 0.65845 27 33 0.11112 28 31 0.15527 5 Singlet-A 8.2021 151.16 0.1277 0.000 25 32 0.11790 26 31 0.67574 6 Singlet-A 8.2740 149.85 0.1593 0.000 25 31 0.68043 26 32 0.11848 7 Singlet-A 8.9443 138.62 0.0014 0.000 30 32 0.65286 30 33 -0.23121 8 Singlet-A 9.0621 136.82 0.0046 0.000 24 31 -0.10698 27 33 -0.12555 30 32 0.23035 30 33 0.62559 9 Singlet-A 9.1496 135.51 0.0237 0.000 24 31 -0.25256 25 33 -0.11314 28 31 -0.14871 28 33 -0.20736 28 34 0.13881 29 32 0.24535 29 33 0.47193 10 Singlet-A 9.1768 135.11 0.0166 0.000 24 31 -0.11651 26 32 0.11094 27 31 0.12558 27 33 -0.14693 28 32 0.24724 28 33 0.21489 29 32 0.42382 29 33 -0.25055 11 Singlet-A 9.2093 134.63 0.0116 0.000 25 32 -0.12570 27 32 -0.14434 27 33 0.18640 28 32 0.25345 28 33 0.42656 29 31 -0.11663 29 32 -0.16555 29 33 0.25657 29 34 0.10662 12 Singlet-A 9.2286 134.35 0.0360 0.000 24 31 0.30390 25 32 0.16774 27 32 -0.23848 27 33 0.23693 28 32 -0.26629 29 32 0.31558 29 33 0.10572 30 33 0.16008 13 Singlet-A 9.2807 133.59 0.0276 0.000 25 31 -0.15243 25 33 -0.17862 26 32 0.43397 27 32 -0.24241 28 32 0.19553 28 33 -0.24381 28 35 0.11914 29 34 -0.11448 14 Singlet-A 9.3204 133.02 0.0033 0.000 24 31 0.40210 25 32 -0.27562 26 31 0.11959 26 32 -0.18335 26 33 0.16231 27 32 -0.12076 27 33 -0.34009 28 32 0.10234 15 Singlet-A 9.3442 132.69 0.0160 0.000 26 32 -0.10722 28 32 0.10579 30 34 0.62610 30 36 -0.17324 16 Singlet-A 9.3900 132.04 0.0285 0.000 24 31 0.11986 26 32 -0.24249 27 32 0.16186 27 33 0.37996 28 32 0.36914 28 33 -0.21107 30 34 -0.16614 17 Singlet-A 9.4042 131.84 0.0353 0.000 25 32 -0.18220 26 32 0.26404 26 33 0.20797 27 32 0.46595 27 34 0.10427 28 33 0.10650 29 32 0.21959 29 33 0.10284 30 34 0.10805 18 Singlet-A 9.4470 131.24 0.0055 0.000 24 31 0.28673 25 32 0.42861 26 32 0.12157 26 33 -0.14932 27 32 0.18359 27 33 -0.15755 28 32 0.21696 29 32 -0.13323 29 33 0.19479 19 Singlet-A 9.4881 130.67 0.0064 0.000 25 32 -0.22373 25 33 0.47205 26 32 0.17763 26 33 -0.35665 28 33 -0.12621 20 Singlet-A 9.5054 130.44 0.0264 0.000 24 31 -0.14688 25 32 0.18813 25 33 0.39578 26 33 0.46565 27 32 -0.11838 28 34 -0.10908 PT1191.100S Fri Sep 30 03:03:45 2022 -19.12887 -19.12839 -19.12528 -19.12418 -19.12389 -19.10643 -1.02744 -1.01835 -1.01606 -1.00478 -1.00109 -0.99184 -0.54560 -0.53983 -0.53191 -0.53103 -0.52697 -0.51454 -0.43585 -0.42832 -0.39982 -0.39552 -0.38878 -0.36836 -0.33055 -0.32903 -0.32535 -0.32369 -0.32143 -0.30937 0.00852 0.04962 0.05004 0.06996 0.08491 0.09640 0.11844 0.12247 0.12669 0.14464 0.14855 0.15476 0.16387 0.16687 0.17845 0.18514 0.19098 0.20237 0.21349 0.21792 0.22451 0.24208 0.24447 0.25001 0.25524 0.27060 0.27414 0.28366 0.28902 0.29270 0.32462 0.36257 0.38017 0.40955 0.42867 0.45361 0.49994 0.51846 0.52746 0.53050 0.55046 0.56241 0.58350 0.58866 0.61418 0.63343 0.63661 0.65227 0.92789 0.92938 0.95300 0.96585 0.97905 0.98919 1.01009 1.02809 1.03901 1.04673 1.05010 1.06072 1.07323 1.08208 1.09019 1.09570 1.10458 1.11022 1.22130 1.23760 1.24906 1.26095 1.27930 1.28268 1.30166 1.33136 1.34449 1.34956 1.36803 1.38640 1.40820 1.41498 1.44339 1.47395 1.51796 1.53154 1.53655 1.58829 1.60479 1.62110 1.63228 1.65168 1.69250 1.70959 1.73711 1.78060 1.83279 1.84347 2.01609 2.02479 2.03097 2.04678 2.06311 2.19246 2.25311 2.29404 2.31512 2.35678 2.37116 2.38858 2.51386 2.53692 2.55574 2.59179 2.59851 2.61791 2.70135 2.70822 2.72496 2.75823 2.77344 2.84632 3.07044 3.07724 3.09495 3.10237 3.11039 3.11497 3.13235 3.13898 3.15096 3.16259 3.16863 3.18382 3.29700 3.30913 3.31620 3.32196 3.33425 3.38383 3.67162 3.69094 3.70274 3.71320 3.72671 3.73232 3.88867 3.89894 3.90964 3.92018 3.93730 3.94757 4.95805 4.99416 5.00336 5.01283 5.01738 5.02768 5.34413 5.38319 5.39326 5.40575 5.44965 5.47879 5.64012 5.64814 5.66188 5.66764 5.67429 5.73450 49.86624 49.87687 49.89212 49.90932 49.92881 49.94986 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 -0.726599 0.409699 0.319722 0.308582 0.404912 0.425739 -0.732662 0.312536 -0.742968 0.376076 0.420246 0.356537 -0.755316 0.351849 -0.725017 0.416186 -0.766373 0.346850 0.00000 1.9661 -1.4631 -3.6134 4.3661 -37.3828 -26.1852 -53.1606 1.7284 -5.6029 -0.7277 1.5268 12.7243 -14.2511 1.7284 -5.6029 -0.7277 38.9547 -15.8555 -28.6558 15.6206 0.5278 -20.8301 -21.0422 -4.0079 6.7672 -18.9863 -543.5028 -355.8280 -432.0207 -20.4970 -34.2854 33.1202 -20.5078 -15.6211 -19.3211 -154.4432 -143.2773 -125.3775 27.7972 -23.6909 11.3934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8771791 RMSD=8.880e-10 PG=C01 [X(H12O6)] 0 -1.0907023277 -1.8698525783 0.7941760827 0 -0.5410247392 -1.2225908497 1.2889454326 0 -0.7726645697 -2.7375970828 1.0724031196 0 0.3001293477 1.9276510246 -2.1456116603 0 -0.5237973146 -1.5138817849 -0.8449035845 0 0.0000596917 0.9479039372 1.5886948436 0 -0.8052702664 2.2834813533 0.8098943878 0 -1.7493671944 2.2638129934 1.0095835839 0 2.2582955126 -0.404743999 -0.2460721838 0 1.7450010065 -0.1978403712 0.5579350116 0 -0.7380796613 2.041969694 -0.1438048577 0 1.5764654965 -0.705723011 -0.8721977818 0 -0.1076289356 -1.1632614009 -1.6669659091 0 -0.3477494785 -1.7695905773 -2.3778955156 0 -0.5316252255 1.5552497534 -1.8273905663 0 -0.3879986115 0.5828076821 -1.8197241445 0 0.4688518748 0.1300965883 1.8842400962 0 0.6622380786 0.2493580383 2.8219508893 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:-1.0907,-1.8699,.7942;-.541,-1.2226,1.2889;-.7727,-2.7376,1.0724;.3001,1.9277,-2.1456;-.5238,-1.5139,-.8449;.0001,.9479,1.5887;-.8053,2.2835,.8099;-1.7494,2.2638,1.0096;2.2583,-.4047,-.2461;1.745,-.1978,.5579;-.7381,2.042,-.1438;1.5765,-.7057,-.8722;-.1076,-1.1633,-1.667;-.3477,-1.7696,-2.3779;-.5316,1.5553,-1.8274;-.388,.5828,-1.8197;.4689,.1301,1.8842;.6622,.2494,2.822; 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 CONF39 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 30 294.2412460243 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) -0.0142194828 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982797 0.000000 0.965163 1.547834 0.000000 4.999780 4.735794 5.768106 0.000000 1.770502 2.153708 2.288117 3.770258 0.000000 3.124224 2.256916 3.800865 3.872337 3.501031 0.000000 4.163160 3.548501 5.028042 3.175459 4.151813 1.743231 0.000000 4.191352 3.700425 5.096273 3.777393 4.383163 2.264394 0.965185 0.000000 3.800585 3.295656 4.045652 3.589252 3.054313 3.208684 4.210351 4.975865 0.000000 3.300401 2.609675 3.612988 3.730219 2.974452 2.328093 3.567117 4.298178 0.976068 0.000000 4.038131 3.570569 4.931999 2.257914 3.630639 2.177931 0.986096 1.549910 3.869771 3.416852 0.000000 3.353473 3.069439 3.664478 3.191438 2.250549 3.357906 4.175816 4.839464 0.973403 1.526967 3.665718 0.000000 2.742795 2.988104 3.228769 3.154221 0.985859 3.881745 4.301346 4.648017 2.862147 3.051960 3.604302 1.917595 0.000000 3.259458 3.712450 3.608622 3.760758 1.564111 4.820745 5.176748 5.450495 3.633036 3.933078 4.435258 2.664872 0.964735 0.000000 4.349311 4.174690 5.186081 0.965279 3.222563 3.510156 2.749632 3.167551 3.758431 3.734452 1.764647 3.235496 2.756050 3.375119 0.000000 3.652644 3.598153 4.420119 1.545421 2.316209 3.449812 3.159320 3.561472 3.233344 3.288216 2.249537 2.533227 1.775021 2.418047 0.983021 0.000000 2.760479 1.789969 3.228639 4.415810 3.337101 0.987888 2.722990 3.199729 2.833089 1.869541 3.037254 3.085993 3.823110 4.737241 4.099783 3.828641 0.000000 3.416976 2.442249 3.747234 5.255898 4.238103 1.564406 3.215526 3.627471 3.519661 2.549143 3.737653 3.923611 4.768497 5.668742 4.974640 4.770674 0.964844 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:1.7105,-.7653,-1.4645;1.2155,-1.2741,-.7848;2.638,-.9945,-1.3272;-1.8654,2.0336,.6277;1.3958,.8705,-.8648;-.7801,-1.6585,.1967;-2.29,-.9642,-.3296;-2.4541,-1.1885,-1.2539;.9118,.2974,2.096;.6451,-.5289,1.6503;-2.0884,.001,-.3301;1.0346,.9179,1.3561;1.0967,1.6866,-.3996;1.6042,2.4179,-.7716;-1.6556,1.7102,-.2573;-.6753,1.7512,-.3169;.1303,-1.9032,.4921;.1008,-2.8398,.722; 1.5280411 1.3967136 1.1412223 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= 2.57D-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 -458.881986567416 -458.893150445228 -0.011163877812 -458.893200650682 -0.000050205454 -458.893209754727 -0.000009104046 -458.893215372285 -0.000005617557 -458.893215409129 -0.000000036844 -458.893215426084 -0.000000016955 -458.893215426242 -0.000000000158 -458.893215426 8 4.572490802946e+02 -1.673796545808e+03 4.634192472157e+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. PT431.500S Fri Sep 30 03:04:39 2022 -19.12858 -19.12813 -19.12511 -19.12402 -19.12367 -19.10666 -1.02653 -1.01747 -1.01504 -1.00377 -1.00004 -0.99089 -0.54455 -0.53879 -0.53078 -0.52997 -0.52591 -0.51359 -0.43595 -0.42837 -0.40011 -0.39563 -0.38903 -0.36868 -0.33088 -0.32933 -0.32563 -0.32395 -0.32170 -0.30998 0.00734 0.04752 0.04853 0.06808 0.08303 0.09453 0.11755 0.12140 0.12583 0.14359 0.14729 0.15341 0.16219 0.16499 0.17657 0.18272 0.18855 0.19881 0.21152 0.21609 0.22051 0.23851 0.24048 0.24615 0.25137 0.26609 0.27159 0.28129 0.28607 0.29045 0.31614 0.34687 0.36720 0.39585 0.41309 0.43837 0.48037 0.49112 0.49955 0.50197 0.51682 0.52310 0.53712 0.54959 0.55275 0.57069 0.58761 0.59558 0.61222 0.62754 0.63860 0.66533 0.66610 0.67806 0.70404 0.71699 0.73571 0.74758 0.77764 0.78537 0.79683 0.81277 0.82585 0.83786 0.84892 0.85927 0.86538 0.88293 0.88364 0.89560 0.91393 0.93160 0.93703 0.94354 0.95583 0.96408 0.96899 0.98499 0.99786 1.01779 1.02702 1.04467 1.04849 1.05409 1.06241 1.07284 1.08240 1.09745 1.10939 1.11363 1.13321 1.13508 1.13837 1.18281 1.20489 1.20611 1.23121 1.24319 1.25531 1.26109 1.28688 1.30302 1.30947 1.32316 1.33428 1.35462 1.36132 1.38224 1.39410 1.42556 1.46568 1.49366 1.49973 1.52076 1.53608 1.55473 1.56800 1.57447 1.58986 1.59762 1.61283 1.65071 1.66563 1.71407 1.74207 1.80540 1.85534 1.87664 1.88267 1.99892 2.04106 2.06579 2.12902 2.20407 2.21278 2.23606 2.25979 2.32440 2.65726 2.68580 2.69685 2.72968 2.73294 2.75918 2.78475 2.79484 2.84640 2.87724 2.94311 2.97735 3.07370 3.11516 3.12527 3.14322 3.15807 3.18837 3.19537 3.22622 3.25256 3.26704 3.27559 3.29361 3.32003 3.34294 3.36605 3.37976 3.39801 3.41417 3.43421 3.45197 3.45560 3.45856 3.48054 3.48813 3.50823 3.51836 3.52947 3.54260 3.57116 3.59724 3.78755 3.80137 3.80598 3.85810 3.86406 3.98177 4.01453 4.02426 4.03878 4.04674 4.05373 4.09234 4.14581 4.15463 4.16981 4.17348 4.20384 4.23648 4.29857 4.31444 4.33511 4.37296 4.38185 4.41209 4.62359 4.63480 4.63918 4.64455 4.65531 4.76135 4.82851 4.84099 4.85006 4.85417 4.87196 4.89773 5.00600 5.02273 5.04970 5.05517 5.06888 5.12869 5.13845 5.15366 5.17462 5.19452 5.21601 5.24856 5.26704 5.27538 5.29042 5.29818 5.30708 5.34276 5.35370 5.36115 5.37224 5.39394 5.40639 5.41253 5.43027 5.44711 5.45255 5.46500 5.47886 5.50157 5.53868 5.57063 5.57686 5.58496 5.59726 5.59870 5.61175 5.64939 5.67779 5.68519 5.72875 5.75947 5.78389 5.78578 5.79362 5.83747 5.87910 5.91428 6.92457 6.93393 6.97259 6.98471 6.99813 7.00171 7.01418 7.03075 7.04422 7.06304 7.10476 7.14621 14.34579 14.35117 14.36785 14.37638 14.37799 14.38381 14.39048 14.39663 14.39965 14.41456 14.42328 14.43084 14.44998 14.45348 14.46934 14.48268 14.48883 14.49401 14.64942 14.66504 14.66678 14.67068 14.67859 14.68584 15.05994 15.06221 15.06559 15.06748 15.07441 15.10690 50.00147 50.00679 50.01870 50.02142 50.04719 50.06014 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 -0.775597 0.471751 0.292682 0.289359 0.449696 0.477156 -0.795824 0.292694 -0.816064 0.408815 0.499761 0.376874 -0.729974 0.307462 -0.767318 0.466655 -0.752274 0.304145 -0.00000 1.8500 -1.4070 -3.5059 4.2064 -37.1053 -26.1798 -52.1459 1.7777 -5.4473 -0.7735 1.3717 12.2972 -13.6689 1.7777 -5.4473 -0.7735 37.2334 -15.4749 -27.2472 15.0672 0.5490 -20.3354 -20.0712 -3.7150 6.8165 -18.3955 -540.4900 -356.5086 -421.7649 -19.6927 -34.1195 33.2599 -21.2637 -14.2726 -17.8864 -153.0991 -141.5251 -124.7253 26.8481 -22.6751 11.0836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8932154 RMSD=7.806e-09 Dipole=-1.2155628,-0.9700477,0.5658286 Quadrupole=-11.3182464,2.3229833,8.9952631,1.4141113,-0.3318034,1.7650982 PG=C01 [X(H12O6)] 0 -1.0907023277 -1.8698525783 0.7941760827 0 -0.5410247392 -1.2225908497 1.2889454326 0 -0.7726645697 -2.7375970828 1.0724031196 0 0.3001293477 1.9276510246 -2.1456116603 0 -0.5237973146 -1.5138817849 -0.8449035845 0 0.0000596917 0.9479039372 1.5886948436 0 -0.8052702664 2.2834813533 0.8098943878 0 -1.7493671944 2.2638129934 1.0095835839 0 2.2582955126 -0.404743999 -0.2460721838 0 1.7450010065 -0.1978403712 0.5579350116 0 -0.7380796613 2.041969694 -0.1438048577 0 1.5764654965 -0.705723011 -0.8721977818 0 -0.1076289356 -1.1632614009 -1.6669659091 0 -0.3477494785 -1.7695905773 -2.3778955156 0 -0.5316252255 1.5552497534 -1.8273905663 0 -0.3879986115 0.5828076821 -1.8197241445 0 0.4688518748 0.1300965883 1.8842400962 0 0.6622380786 0.2493580383 2.8219508893