Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 6Agua-solo CONF17 gas 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 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:-2.0073,-1.8198,.0266;-1.2123,-1.6087,.5818;-2.6825,-2.1129,.6402;1.2915,1.6469,-.4406;.9063,-1.1285,1.0767;-1.0975,1.3331,-.3877;-2.3224,.5274,-1.1248;-2.2105,.3812,-2.0655;2.4785,-1.0684,.2585;2.4655,-.1792,-.1551;-2.308,-.3758,-.7117;3.1973,-1.0449,.8916;.0282,-.9452,1.4734;-.0906,.0036,1.3411;2.2035,1.447,-.735;2.1852,1.4948,-1.6918;-.3581,1.7376,.1396;-.7067,2.5396,.5317; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212851/Gau-14240.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212851/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF17 gas 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 4 5 5 6 6 7 7 9 9 10 13 15 17 2 3 11 13 15 17 9 13 7 17 8 11 10 12 15 14 16 18 0.9924 0.9584 1.6495 1.6655 0.9789 1.751 1.7734 0.9808 1.641 0.9942 0.9585 0.9932 0.9809 0.9582 1.7463 0.9654 0.9582 0.9583 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 2 2 3 6 6 8 5 5 10 2 2 5 4 4 10 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 11 11 8 11 11 10 12 12 5 14 14 10 16 16 6 18 18 105.736 102.1364 115.205 115.3813 104.4059 105.5394 102.3324 111.171 105.4441 112.077 103.097 103.7884 103.3006 105.8073 112.3889 120.2557 121.4389 106.6795 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 15 9 7 9 1 1 15 9 7 9 1 2 4 5 6 10 11 2 4 5 6 10 11 13 17 13 17 15 7 13 17 13 17 15 7 6 5 4 2 1 10 6 5 4 2 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.4597 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 171.38 167.0559 173.6733 172.6888 170.0932 176.1085 182.3746 182.0916 182.3086 173.7385 181.2843 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 3 3 3 3 11 11 8 8 11 11 10 10 12 12 5 5 12 12 10 10 16 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 7 7 7 7 13 13 13 13 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 17 6 8 6 8 5 14 5 14 4 18 4 18 2 14 2 14 4 16 4 16 6 18 6 18 -1.7389 118.0195 111.3009 -128.9407 144.7635 -105.7374 -96.7548 12.7443 -26.6931 120.5642 87.8777 -124.865 94.4616 -12.5169 -155.3281 97.6934 -3.6757 -116.2249 -118.1613 129.2894 -79.6005 139.4826 36.8045 -104.1123 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 312 210 289.1664770870 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00201 0.00294 0.00326 0.00468 0.00666 0.00744 0.00827 0.01138 0.01489 0.01512 0.01908 0.02012 0.02478 0.02854 0.03366 0.03632 0.03818 0.04051 0.05668 0.06138 0.06638 0.07119 0.07451 0.07883 0.08655 0.09118 0.09256 0.09704 0.10738 0.12661 0.13256 0.14165 0.15056 0.15519 0.16352 0.45724 0.47623 0.48898 0.50267 0.51357 0.51883 0.54637 0.55821 0.55881 0.55900 0.56324 0.58468 -8.38108335e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.87377 1.81608 3.21398 3.21528 1.85101 3.39518 3.45494 1.84972 3.18947 1.87506 1.81638 1.87132 1.85208 1.81645 3.38646 1.83442 1.81629 1.81771 1.85924 1.80257 2.15326 2.13828 1.84610 1.85760 1.77509 2.11199 1.85353 2.06496 1.82943 1.82205 1.87921 1.85703 2.12375 2.08190 2.11507 1.86366 2.91701 2.96575 2.86455 2.98135 2.93199 2.93171 3.09215 3.11373 3.15401 3.17061 3.01612 3.20933 -0.03070 2.22124 2.02963 -2.00161 2.21239 -2.09158 -1.82757 0.15164 -0.57476 1.99296 1.52389 -2.19157 1.65976 -0.25842 -2.63466 1.73035 -0.00863 -2.11112 -2.18755 1.99314 -1.54547 2.28562 0.73694 -1.71516 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00013 0.00019 -0.00000 0.00022 -0.00007 0.00000 0.00032 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00009 0.00002 0.00001 0.00001 -0.00006 -0.00024 -0.00025 -0.00045 -0.00016 -0.00005 0.00009 0.00065 0.00004 -0.00021 0.00006 0.00000 -0.00011 -0.00004 0.00023 -0.00028 0.00005 0.00004 0.00014 0.00003 0.00002 -0.00001 -0.00003 0.00018 0.00001 0.00010 -0.00001 -0.00002 -0.00007 -0.00015 0.00012 -0.00053 -0.00026 -0.00091 0.00030 0.00028 -0.00014 -0.00017 0.00055 0.00032 0.00002 -0.00022 -0.00019 -0.00020 0.00021 0.00020 0.00030 0.00032 -0.00051 -0.00048 -0.00030 0.00002 -0.00014 0.00018 0.00001 0.00001 0.00025 0.00005 -0.00001 0.00024 0.00044 -0.00001 0.00006 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00014 -0.00009 -0.00004 -0.00012 -0.00003 -0.00023 -0.00010 0.00001 -0.00009 0.00001 -0.00000 -0.00023 0.00009 -0.00005 -0.00001 0.00003 -0.00006 0.00011 0.00005 -0.00018 0.00009 0.00054 0.00014 -0.00005 0.00002 -0.00028 -0.00000 0.00021 -0.00022 0.00019 0.00007 0.00014 0.00002 -0.00007 -0.00007 -0.00023 -0.00023 0.00002 -0.00007 -0.00014 -0.00023 -0.00013 -0.00002 -0.00033 -0.00021 -0.00016 -0.00016 -0.00005 -0.00004 0.00019 0.00029 0.00002 0.00012 0.00000 0.00002 0.00038 0.00024 -0.00001 0.00046 0.00037 -0.00001 0.00038 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00011 0.00001 0.00002 0.00001 -0.00002 -0.00038 -0.00035 -0.00048 -0.00029 -0.00008 -0.00014 0.00055 0.00005 -0.00030 0.00007 -0.00000 -0.00034 0.00005 0.00018 -0.00028 0.00008 -0.00002 0.00024 0.00008 -0.00016 0.00009 0.00050 0.00032 -0.00004 0.00012 -0.00028 -0.00003 0.00013 -0.00037 0.00031 -0.00046 -0.00012 -0.00090 0.00023 0.00020 -0.00038 -0.00040 0.00058 0.00025 -0.00012 -0.00044 -0.00032 -0.00022 -0.00011 -0.00001 0.00014 0.00017 -0.00055 -0.00052 -0.00011 0.00031 -0.00012 0.00030 1.87377 1.81610 3.21435 3.21552 1.85100 3.39564 3.45531 1.84971 3.18985 1.87504 1.81641 1.87133 1.85209 1.81645 3.38657 1.83444 1.81631 1.81772 1.85922 1.80219 2.15291 2.13780 1.84582 1.85752 1.77496 2.11254 1.85358 2.06466 1.82950 1.82205 1.87887 1.85708 2.12393 2.08162 2.11514 1.86364 2.91725 2.96583 2.86439 2.98143 2.93249 2.93204 3.09211 3.11386 3.15373 3.17058 3.01625 3.20896 -0.03039 2.22078 2.02951 -2.00251 2.21262 -2.09138 -1.82795 0.15124 -0.57418 1.99321 1.52377 -2.19202 1.65944 -0.25864 -2.63477 1.73034 -0.00849 -2.11096 -2.18811 1.99261 -1.54557 2.28592 0.73683 -1.71486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000009 0.001333 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.189897e-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 4 5 5 6 6 7 7 9 9 10 13 15 17 2 3 11 13 15 17 9 13 7 17 8 11 10 12 15 14 16 18 0.9916 0.961 1.7008 1.7015 0.9795 1.7967 1.8283 0.9788 1.6878 0.9922 0.9612 0.9903 0.9801 0.9612 1.792 0.9707 0.9611 0.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 8 5 5 10 2 2 5 4 4 10 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 11 11 8 11 11 10 12 12 5 14 14 10 16 16 6 18 18 106.5266 103.2797 123.3726 122.5144 105.774 106.4324 101.7052 121.0079 106.1992 118.3135 104.8186 104.3959 107.6708 106.4002 121.682 119.284 121.1843 106.7796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 15 9 7 9 1 1 15 9 7 9 2 4 5 6 10 11 2 4 5 6 10 13 17 13 17 15 7 13 17 13 17 15 6 5 4 2 1 10 6 5 4 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.1322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.9247 164.1263 170.8187 167.9907 167.9749 177.167 178.4037 180.7114 181.6625 172.8109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 3 3 3 3 11 11 8 8 11 11 10 10 12 12 5 5 12 12 10 10 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 7 7 7 7 13 13 13 13 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 6 8 6 8 5 14 5 14 4 18 4 18 2 14 2 14 4 16 4 16 6 18 6 -1.7591 127.2679 116.2893 -114.6837 126.7606 -119.8388 -104.7121 8.6885 -32.9314 114.1881 87.3127 -125.5679 95.097 -14.8064 -150.9548 99.1418 -0.4944 -120.9585 -125.3375 114.1983 -88.5487 130.9562 42.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0136155723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0073,-1.8198,.0266;-1.2123,-1.6087,.5818;-2.6825,-2.1129,.6402;1.2915,1.6469,-.4406;.9063,-1.1285,1.0767;-1.0975,1.3331,-.3877;-2.3224,.5274,-1.1248;-2.2105,.3813,-2.0655;2.4785,-1.0684,.2585;2.4655,-.1792,-.1551;-2.308,-.3758,-.7117;3.1973,-1.0449,.8916;.0282,-.9452,1.4734;-.0906,.0036,1.3411;2.2035,1.447,-.735;2.1852,1.4948,-1.6918;-.3581,1.7376,.1396;-.7067,2.5396,.5317; 0.000000 0.992403 0.000000 0.958363 1.555378 0.000000 4.808139 4.232401 5.576462 0.000000 3.173213 2.227933 3.746829 3.186476 0.000000 3.307555 3.099541 3.929801 2.410136 3.495573 0.000000 2.633307 2.950897 3.196269 3.844678 4.244149 1.640977 0.000000 3.043500 3.459029 3.710078 4.062821 4.676269 2.227102 0.958517 0.000000 4.554123 3.744049 5.279411 3.044777 1.773371 4.355739 5.244819 5.430416 0.000000 4.767630 4.014059 5.556425 2.189582 2.202257 3.877639 4.935899 5.082216 0.980854 0.000000 1.649473 2.096169 2.232847 4.137751 3.754523 2.119045 0.993247 1.554156 4.932660 4.809836 0.000000 5.332592 4.456285 5.981331 3.557078 2.300064 5.073183 6.083182 6.326413 0.958178 1.542961 5.772940 0.000000 2.645953 1.665460 3.066790 3.460999 0.980819 3.149814 3.800556 4.392625 2.737704 3.029774 3.249068 3.223682 0.000000 2.954078 2.105785 3.418908 2.790115 1.531427 2.402067 3.366888 4.030106 2.986803 2.967386 3.045454 3.480184 0.965364 0.000000 5.383539 4.768524 6.199760 0.978930 3.405659 3.321176 4.634747 4.731764 2.718501 1.746255 4.865832 3.137409 3.915588 3.414084 0.000000 5.613977 5.132681 6.492230 1.545141 4.022749 3.536039 4.644987 4.550001 3.234205 2.289582 4.964753 3.761461 4.541517 4.074466 0.958190 0.000000 3.922734 3.481830 4.525462 1.751039 3.269826 0.994164 2.630911 3.183343 3.991791 3.425471 2.998847 4.577058 3.020928 2.126485 2.722342 3.143526 0.000000 4.577202 4.179267 5.055769 2.394762 4.043943 1.566380 3.066491 3.696664 4.820509 4.233894 3.550958 5.312189 3.683825 2.732341 3.356643 3.794553 0.958282 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.329,-1.3077,-.4477;-1.4806,-1.4831,.0364;-3.0177,-1.7177,.0777;1.576,1.4437,.099;.7135,-1.6088,.4017;-.8212,1.531,.3322;-2.2197,1.3228,-.5007;-2.1876,1.5708,-1.4261;2.2218,-1.4667,-.5201;2.3684,-.4969,-.5337;-2.3678,.3407,-.4934;2.9616,-1.8298,-.0314;-.0879,-1.4694,.9496;-.0184,-.5478,1.2287;2.4124,1.2408,-.3675;2.3558,1.6898,-1.2121;.0106,1.5491,.8764;-.1479,2.1559,1.6009; 1.9252112 1.1691597 0.8464641 -19.14182 -19.13314 -19.13205 -19.12354 -19.12166 -19.11368 -1.04037 -1.02848 -1.02288 -1.01411 -1.00923 -0.99617 -0.56044 -0.55151 -0.54724 -0.53691 -0.53546 -0.52378 -0.45043 -0.42483 -0.41481 -0.39741 -0.38718 -0.36682 -0.34070 -0.33213 -0.32967 -0.32335 -0.31774 -0.31135 -0.00387 0.03044 0.03984 0.04947 0.05993 0.09813 0.10339 0.11372 0.11786 0.13524 0.14060 0.15027 0.15097 0.16901 0.17352 0.18122 0.19005 0.19872 0.21049 0.22345 0.23006 0.23229 0.24354 0.24853 0.25640 0.27183 0.27818 0.28529 0.28937 0.30668 0.30870 0.34396 0.36572 0.39325 0.41074 0.43252 0.48072 0.48441 0.49437 0.51243 0.52636 0.54204 0.57784 0.58598 0.59765 0.60642 0.63791 0.64756 0.89816 0.92188 0.93464 0.94580 0.95884 0.97563 0.98895 0.99664 1.00492 1.01839 1.04238 1.05634 1.06300 1.07596 1.08784 1.09971 1.10822 1.11909 1.18932 1.23045 1.24625 1.26225 1.26926 1.28261 1.29385 1.31564 1.32179 1.34850 1.37637 1.38920 1.40892 1.42508 1.44064 1.45062 1.47094 1.51610 1.55258 1.57590 1.59617 1.62097 1.63062 1.66315 1.71081 1.73286 1.77113 1.78548 1.79050 1.81571 2.00957 2.01311 2.02067 2.02842 2.03925 2.13938 2.27790 2.29059 2.30239 2.33276 2.33631 2.39781 2.46878 2.55504 2.56289 2.57583 2.57953 2.65772 2.68891 2.71261 2.72057 2.72441 2.76067 2.79604 3.07197 3.08361 3.08972 3.09316 3.10147 3.11224 3.12926 3.14187 3.17540 3.18230 3.19220 3.24073 3.29068 3.29718 3.30269 3.32389 3.33907 3.36871 3.63078 3.66984 3.67785 3.72974 3.73924 3.77326 3.87302 3.89198 3.89429 3.91197 3.92495 3.94338 4.96358 4.97527 4.99567 4.99788 5.00171 5.01915 5.36082 5.37435 5.38315 5.40545 5.41691 5.46048 5.65591 5.65828 5.66431 5.66946 5.68905 5.70474 49.86377 49.87837 49.88004 49.90942 49.91711 49.94528 1-A. -0.2015 2.3626 0.1449 2.3756 -38.2623 -38.6207 -37.4146 0.1449 -0.8185 -3.7239 -0.1631 -0.5216 0.6846 0.1449 -0.8185 -3.7239 -3.0244 12.8868 -2.4429 2.2262 -29.0465 2.7047 -1.9684 25.1001 2.7260 -2.2246 -847.5006 -495.6382 -134.0496 -0.3764 -11.0967 2.8059 0.6161 2.8037 -0.1194 -210.9009 -163.6975 -96.3601 -53.0720 -3.9989 -1.4698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0704,-1.8232,.0255;-1.2652,-1.6133,.5647;-2.6861,-2.2671,.615;1.2851,1.5893,-.5114;.9399,-1.1107,1.1284;-1.1427,1.3765,-.3799;-2.4211,.5663,-1.1268;-2.4835,.468,-2.0809;2.6203,-1.0758,.4087;2.6144,-.2199,-.0687;-2.4157,-.3498,-.7506;3.3997,-1.0638,.9712;.0267,-.8849,1.3986;-.0552,.0627,1.2043;2.2062,1.3782,-.7692;2.2691,1.5465,-1.7134;-.3794,1.7215,.152;-.6819,2.5273,.5814; 0.000000 0.991554 0.000000 0.961026 1.564890 0.000000 4.815894 4.233082 5.648984 0.000000 3.284225 2.330853 3.840413 3.177779 0.000000 3.356029 3.137905 4.080184 2.440591 3.577483 0.000000 2.675856 2.991329 3.336498 3.893691 4.381149 1.687793 0.000000 3.139622 3.579899 3.845775 4.233499 4.950912 2.348728 0.961188 0.000000 4.765286 3.925552 5.442324 3.119706 1.828275 4.560212 5.519907 5.884701 0.000000 4.952433 4.170583 5.723033 2.288336 2.242809 4.093988 5.205121 5.523590 0.980078 0.000000 1.700764 2.156508 2.369465 4.184850 3.920463 2.176684 0.990261 1.563013 5.218455 5.077745 0.000000 5.602929 4.714661 6.213779 3.702529 2.465195 5.330411 6.398403 6.802407 0.961222 1.552461 6.106797 0.000000 2.676495 1.701455 3.143836 3.369493 0.978832 3.105529 3.804611 4.498700 2.782644 3.048176 3.297098 3.404683 0.000000 3.001167 2.163823 3.563256 2.659036 1.540425 2.327729 3.359300 4.105269 3.014489 2.970998 3.092527 3.641338 0.970735 0.000000 5.400905 4.772742 6.256079 0.979512 3.376218 3.371385 4.711527 4.953961 2.753427 1.792035 4.934363 3.227495 3.817220 3.277016 0.000000 5.762788 5.259782 6.672216 1.553982 4.111309 3.667023 4.827252 4.887203 3.391642 2.438114 5.144880 3.911340 4.541416 4.014538 0.961140 0.000000 3.929424 3.475093 4.630817 1.796654 3.273464 0.992238 2.671772 3.314248 4.109632 3.574986 3.041612 4.765544 2.917583 1.991021 2.766132 3.244161 0.000000 4.600431 4.181603 5.196626 2.437802 4.020582 1.568705 3.128658 3.817638 4.890494 4.339974 3.613587 5.450450 3.579553 2.618271 3.388989 3.864723 0.961889 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2933,-1.4598,-.4425;-1.424,-1.5729,.021;-2.9141,-2.0501,-.0069;1.4559,1.5295,.0049;.8696,-1.5638,.4359;-.9577,1.511,.366;-2.3964,1.2139,-.4651;-2.552,1.532,-1.3587;2.4714,-1.3884,-.4277;2.5471,-.4148,-.5104;-2.4897,.2286,-.4982;3.2891,-1.6873,-.0202;.0236,-1.3875,.8956;.0611,-.4429,1.1162;2.3128,1.3604,-.4385;2.3195,1.903,-1.2318;-.1113,1.527,.8835;-.2591,2.1024,1.6399; 1.9446142 1.1090278 0.8106800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -7.92860729e-02 9.29500254e-01 5.70233922e-02 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 -0.000446531 0.000720547 -0.001760021 0.000908713 -0.000911722 0.001419726 -0.002376272 -0.002593764 0.001924531 -0.002517132 0.001142686 -0.000010320 0.001799386 -0.000627623 -0.000167296 -0.001345280 0.000634865 -0.000455440 0.000187534 0.001668535 0.001212240 -0.000882600 -0.000266069 -0.003741216 -0.002686306 -0.002217669 -0.000084347 0.001346355 0.001954016 -0.000681694 -0.000430953 -0.001377764 -0.000898210 0.003726636 -0.000629322 0.001773561 -0.001271560 -0.001938478 0.000305211 0.000168073 0.004511204 -0.000335442 0.001994786 -0.001905676 0.001904642 0.000457220 0.001461829 -0.003715266 0.002511538 -0.002855528 0.001991706 -0.001143607 0.003229934 0.001317635 0.004511204 0.001826925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.844017935002 -458.844018936681 -0.000001001679 -458.844018920720 0.000000015961 -458.844018961841 -0.000000041121 -458.844018962225 -0.000000000384 -458.844018962271 -0.000000000046 -458.844018962270 0.000000000001 -458.844018962 7 4.573835652825e+02 -1.657322409852e+03 4.552504434719e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT5191.300S Fri Sep 30 02:23:30 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 -0.702139 0.424730 0.269362 0.411969 0.407434 0.452575 -0.690705 0.266241 -0.678382 0.404737 0.429475 0.263014 -0.688389 0.316417 -0.662507 0.262669 -0.778111 0.291609 -0.00000 -19.14441 -19.13250 -19.13135 -19.11988 -19.11949 -19.10685 -1.03798 -1.02379 -1.01860 -1.00981 -1.00528 -0.99005 -0.56120 -0.55015 -0.54591 -0.53493 -0.53072 -0.51643 -0.44723 -0.42006 -0.40933 -0.39584 -0.38238 -0.36049 -0.34104 -0.33000 -0.32850 -0.31903 -0.31408 -0.30585 -0.00122 0.03034 0.04031 0.05117 0.05886 0.10090 0.10530 0.11732 0.11881 0.13731 0.13763 0.14749 0.15322 0.16938 0.17679 0.18059 0.19183 0.20400 0.21531 0.21750 0.22624 0.23608 0.24426 0.25013 0.26001 0.26844 0.27416 0.28013 0.28198 0.29765 0.30206 0.33402 0.34617 0.36878 0.39983 0.43777 0.48596 0.48954 0.49420 0.50620 0.52809 0.54877 0.57852 0.58677 0.59378 0.60998 0.62571 0.64960 0.91163 0.92815 0.93118 0.94498 0.96665 0.97552 0.99102 1.00395 1.01247 1.02648 1.04713 1.05645 1.06108 1.07423 1.07680 1.08628 1.10496 1.12001 1.20357 1.24919 1.25712 1.26220 1.27075 1.27708 1.29187 1.32334 1.33826 1.35157 1.37255 1.38348 1.39573 1.40364 1.43580 1.43900 1.46608 1.50831 1.54431 1.55764 1.58854 1.62110 1.62892 1.65047 1.70163 1.74705 1.75794 1.78028 1.78484 1.83103 2.01229 2.01477 2.02008 2.02513 2.03178 2.18827 2.28658 2.29153 2.29665 2.31204 2.31465 2.36520 2.46542 2.49021 2.49062 2.49737 2.50768 2.63316 2.67182 2.69294 2.70096 2.70327 2.74268 2.77178 3.07267 3.08589 3.09199 3.10195 3.10959 3.11892 3.13539 3.14600 3.18085 3.18801 3.19852 3.23835 3.28946 3.30033 3.30275 3.31495 3.32527 3.36477 3.65918 3.68128 3.68283 3.72124 3.72809 3.75885 3.87243 3.88822 3.89014 3.90110 3.91402 3.93884 4.95551 4.97432 4.98236 4.98893 5.00024 5.01644 5.35733 5.36974 5.37498 5.39244 5.40440 5.46378 5.63757 5.64446 5.65277 5.65949 5.67330 5.71109 49.85892 49.87110 49.87769 49.89658 49.90656 49.93768 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 -0.692037 0.409669 0.273270 0.401453 0.402886 0.444458 -0.690633 0.274326 -0.670097 0.396920 0.418013 0.266456 -0.696987 0.331580 -0.667412 0.270488 -0.762296 0.289943 0.00000 -7.53949407e-02 1.00185305e+00 -4.03822356e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1916 2.5465 -0.1026 2.5557 -35.2600 -36.0503 -37.7063 0.7243 0.3791 -3.6823 1.0789 0.2885 -1.3674 0.7243 0.3791 -3.6823 8.9417 11.4557 -1.6510 -4.5644 -26.3623 -3.2648 -3.2058 24.8595 1.3758 -1.7027 -853.5708 -478.0268 -129.1109 -8.8867 13.5665 19.3138 -6.9442 2.4236 1.5748 -198.4885 -169.2002 -92.6819 -58.7429 -7.2220 -3.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.844019 1.766E-9 1.243E-5 0.5182687,-1.8149496,1.2966809,1.1692925,0.2972836,-2.1559536 C01 [X(H12O6)] -0.163324 0.8771147 -0.4637022 0.000004973 -0.000026867 0.000001791 0.000019139 0.000011282 -0.000000182 -0.000016843 -0.000000066 0.000001969 0.000011990 -0.000021466 0.000015771 -0.000025483 0.000001093 0.000006364 -0.000001395 -0.000004728 -0.000004738 -0.000013453 0.000014804 0.000005678 0.000003369 0.000000034 -0.000011593 0.000033415 -0.000017907 -0.000000355 -0.000031835 0.000013353 0.000000443 0.000007314 0.000008316 0.000008426 0.000008288 -0.000003982 -0.000000112 0.000000310 0.000003922 0.000000483 -0.000001021 -0.000011669 0.000006302 -0.000004933 0.000020177 -0.000022397 0.000015129 -0.000001043 -0.000007676 0.000000937 0.000014750 0.000001648 -0.000009900 -0.000000002 -0.000001820 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0704,-1.8232,.0255;-1.2652,-1.6133,.5647;-2.6861,-2.2671,.615;1.2851,1.5893,-.5114;.9399,-1.1107,1.1284;-1.1427,1.3765,-.3799;-2.4211,.5663,-1.1268;-2.4835,.468,-2.0809;2.6203,-1.0758,.4087;2.6144,-.2199,-.0687;-2.4157,-.3498,-.7506;3.3997,-1.0638,.9712;.0267,-.8849,1.3986;-.0552,.0627,1.2043;2.2062,1.3782,-.7692;2.2691,1.5465,-1.7134;-.3794,1.7215,.152;-.6819,2.5273,.5814; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 6Agua-solo CONF17 gas 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:-2.0704,-1.8232,.0255;-1.2652,-1.6133,.5647;-2.6861,-2.2671,.615;1.2851,1.5893,-.5114;.9399,-1.1107,1.1284;-1.1427,1.3765,-.3799;-2.4211,.5663,-1.1268;-2.4835,.468,-2.0809;2.6203,-1.0758,.4087;2.6144,-.2199,-.0687;-2.4157,-.3498,-.7506;3.3997,-1.0638,.9712;.0267,-.8849,1.3986;-.0552,.0627,1.2043;2.2062,1.3782,-.7692;2.2691,1.5465,-1.7134;-.3794,1.7215,.152;-.6819,2.5273,.5814; Optimization 6Agua-solo CONF17 gas 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/gas/CONF17/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 4 5 5 6 6 7 7 9 9 10 13 15 17 2 3 11 13 15 17 9 13 7 17 8 11 10 12 15 14 16 18 0.9916 0.961 1.7008 1.7015 0.9795 1.7967 1.8283 0.9788 1.6878 0.9922 0.9612 0.9903 0.9801 0.9612 1.792 0.9707 0.9611 0.9619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 8 5 5 10 2 2 5 4 4 10 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 11 11 8 11 11 10 12 12 5 14 14 10 16 16 6 18 18 106.5266 103.2797 123.3726 122.5144 105.774 106.4324 101.7052 121.0079 106.1992 118.3135 104.8186 104.3959 107.6708 106.4002 121.682 119.284 121.1843 106.7796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 15 9 7 9 1 1 15 9 7 9 1 2 4 5 6 10 11 2 4 5 6 10 11 13 17 13 17 15 7 13 17 13 17 15 7 6 5 4 2 1 10 6 5 4 2 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.1322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.9247 164.1263 170.8187 167.9907 167.9749 177.167 178.4037 180.7114 181.6625 172.8109 183.8808 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 3 3 3 3 11 11 8 8 11 11 10 10 12 12 5 5 12 12 10 10 16 16 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 7 7 7 7 13 13 13 13 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 17 6 8 6 8 5 14 5 14 4 18 4 18 2 14 2 14 4 16 4 16 6 18 6 18 -1.7591 127.2679 116.2893 -114.6837 126.7606 -119.8388 -104.7121 8.6885 -32.9314 114.1881 87.3127 -125.5679 95.097 -14.8064 -150.9548 99.1418 -0.4944 -120.9585 -125.3375 114.1983 -88.5487 130.9562 42.2237 -98.2714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00102 0.00153 0.00187 0.00290 0.00324 0.00436 0.00611 0.00656 0.00767 0.00879 0.01040 0.01156 0.01327 0.01403 0.01609 0.01679 0.01702 0.01872 0.01924 0.02102 0.02128 0.02214 0.02535 0.02573 0.02761 0.03096 0.03681 0.04783 0.06129 0.06470 0.06746 0.07699 0.08464 0.10011 0.11650 0.41912 0.43725 0.44445 0.46752 0.47289 0.48234 0.49521 0.54111 0.54245 0.54278 0.54300 0.54332 Angle between quadratic step and forces= 57.18 degrees. 1 2 0.00076351 0.00000056 0.00000038 0.00000011 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.87377 1.81608 3.21398 3.21528 1.85101 3.39518 3.45494 1.84972 3.18947 1.87506 1.81638 1.87132 1.85208 1.81645 3.38646 1.83442 1.81629 1.81771 1.85924 1.80257 2.15326 2.13828 1.84610 1.85760 1.77509 2.11199 1.85353 2.06496 1.82943 1.82205 1.87921 1.85703 2.12375 2.08190 2.11507 1.86366 2.91701 2.96575 2.86455 2.98135 2.93199 2.93171 3.09215 3.11373 3.15401 3.17061 3.01612 3.20933 -0.03070 2.22124 2.02963 -2.00161 2.21239 -2.09158 -1.82757 0.15164 -0.57476 1.99296 1.52389 -2.19157 1.65976 -0.25842 -2.63466 1.73035 -0.00863 -2.11112 -2.18755 1.99314 -1.54547 2.28562 0.73694 -1.71516 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00064 0.00002 -0.00003 0.00060 0.00142 -0.00007 0.00005 0.00001 0.00003 -0.00000 0.00003 0.00000 0.00005 -0.00003 0.00000 0.00001 0.00004 -0.00033 -0.00097 -0.00055 -0.00034 -0.00010 -0.00038 0.00101 -0.00001 -0.00073 0.00025 0.00004 -0.00076 0.00019 0.00016 -0.00042 0.00042 -0.00014 0.00018 0.00026 -0.00043 0.00027 0.00127 0.00046 0.00003 0.00021 -0.00054 0.00022 0.00019 -0.00023 0.00081 -0.00003 0.00015 -0.00069 0.00083 0.00076 -0.00045 -0.00052 0.00032 0.00016 -0.00039 -0.00056 -0.00041 -0.00028 -0.00029 -0.00016 -0.00026 -0.00021 -0.00144 -0.00140 0.00035 0.00076 0.00013 0.00053 0.00002 0.00002 0.00064 0.00002 -0.00003 0.00060 0.00142 -0.00007 0.00005 0.00001 0.00003 -0.00000 0.00003 0.00000 0.00005 -0.00003 0.00000 0.00001 0.00004 -0.00033 -0.00097 -0.00055 -0.00034 -0.00010 -0.00038 0.00101 -0.00001 -0.00073 0.00025 0.00004 -0.00076 0.00019 0.00016 -0.00042 0.00042 -0.00014 0.00018 0.00026 -0.00043 0.00027 0.00127 0.00046 0.00003 0.00021 -0.00054 0.00022 0.00019 -0.00023 0.00081 -0.00003 0.00015 -0.00069 0.00083 0.00076 -0.00045 -0.00052 0.00032 0.00016 -0.00039 -0.00056 -0.00041 -0.00028 -0.00029 -0.00016 -0.00026 -0.00021 -0.00144 -0.00140 0.00035 0.00076 0.00013 0.00053 1.87379 1.81610 3.21462 3.21530 1.85098 3.39579 3.45636 1.84965 3.18952 1.87506 1.81641 1.87132 1.85211 1.81645 3.38651 1.83440 1.81630 1.81771 1.85928 1.80224 2.15229 2.13773 1.84577 1.85750 1.77471 2.11300 1.85352 2.06423 1.82967 1.82209 1.87845 1.85722 2.12391 2.08148 2.11549 1.86352 2.91718 2.96600 2.86412 2.98162 2.93326 2.93217 3.09218 3.11394 3.15347 3.17083 3.01631 3.20909 -0.02989 2.22121 2.02978 -2.00230 2.21322 -2.09082 -1.82802 0.15112 -0.57444 1.99312 1.52350 -2.19213 1.65934 -0.25870 -2.63495 1.73019 -0.00889 -2.11134 -2.18900 1.99174 -1.54511 2.28638 0.73707 -1.71463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000009 0.002676 0.000764 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.340854e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 285.8576114415 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) -0.0132293067 0.000000 0.991554 0.000000 0.961026 1.564890 0.000000 4.815894 4.233082 5.648984 0.000000 3.284225 2.330853 3.840413 3.177779 0.000000 3.356029 3.137905 4.080184 2.440591 3.577483 0.000000 2.675856 2.991329 3.336498 3.893691 4.381149 1.687793 0.000000 3.139622 3.579899 3.845775 4.233499 4.950912 2.348728 0.961188 0.000000 4.765286 3.925552 5.442324 3.119706 1.828275 4.560212 5.519907 5.884701 0.000000 4.952433 4.170583 5.723033 2.288336 2.242809 4.093988 5.205121 5.523590 0.980078 0.000000 1.700764 2.156508 2.369465 4.184850 3.920463 2.176684 0.990261 1.563013 5.218455 5.077745 0.000000 5.602929 4.714661 6.213779 3.702529 2.465195 5.330411 6.398403 6.802407 0.961222 1.552461 6.106797 0.000000 2.676495 1.701455 3.143836 3.369493 0.978832 3.105529 3.804611 4.498700 2.782644 3.048176 3.297098 3.404683 0.000000 3.001167 2.163823 3.563256 2.659036 1.540425 2.327729 3.359300 4.105269 3.014489 2.970998 3.092527 3.641338 0.970735 0.000000 5.400905 4.772742 6.256079 0.979512 3.376218 3.371385 4.711527 4.953961 2.753427 1.792035 4.934363 3.227495 3.817220 3.277016 0.000000 5.762788 5.259782 6.672216 1.553982 4.111309 3.667023 4.827252 4.887203 3.391642 2.438114 5.144880 3.911340 4.541416 4.014538 0.961140 0.000000 3.929424 3.475093 4.630817 1.796654 3.273464 0.992238 2.671772 3.314248 4.109632 3.574986 3.041612 4.765544 2.917583 1.991021 2.766132 3.244161 0.000000 4.600431 4.181603 5.196626 2.437802 4.020582 1.568705 3.128658 3.817638 4.890494 4.339974 3.613587 5.450450 3.579553 2.618271 3.388989 3.864723 0.961889 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2933,-1.4598,-.4425;-1.424,-1.5729,.021;-2.9141,-2.0501,-.0069;1.4559,1.5295,.0049;.8696,-1.5638,.4359;-.9577,1.511,.366;-2.3964,1.2139,-.4651;-2.552,1.532,-1.3587;2.4714,-1.3884,-.4277;2.5471,-.4148,-.5104;-2.4897,.2286,-.4982;3.2891,-1.6873,-.0202;.0236,-1.3875,.8956;.0611,-.4429,1.1162;2.3128,1.3604,-.4385;2.3195,1.903,-1.2318;-.1113,1.527,.8835;-.2591,2.1024,1.6399; 1.9446142 1.1090278 0.8106800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.844018962274 -458.844018962 1 4.573835691099e+02 -1.657322410348e+03 4.552504401407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 2.59D+01 1.10D+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= 1.24D+00 1.37D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.51D-03 1.25D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.10D-05 8.49D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.84D-08 2.45D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.05D-11 7.47D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.16D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.997 -0.108 54.388 0.396 -0.590 46.786 62.249 -0.237 61.615 0.463 -1.102 57.851 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1276.100S Fri Sep 30 02:27:50 2022 -19.14441 -19.13250 -19.13135 -19.11988 -19.11949 -19.10685 -1.03798 -1.02379 -1.01860 -1.00981 -1.00528 -0.99005 -0.56120 -0.55015 -0.54591 -0.53493 -0.53072 -0.51643 -0.44723 -0.42006 -0.40933 -0.39584 -0.38238 -0.36049 -0.34104 -0.33000 -0.32850 -0.31903 -0.31408 -0.30585 -0.00122 0.03034 0.04031 0.05117 0.05886 0.10090 0.10530 0.11732 0.11881 0.13731 0.13763 0.14749 0.15322 0.16938 0.17679 0.18059 0.19183 0.20400 0.21531 0.21750 0.22624 0.23608 0.24426 0.25013 0.26001 0.26844 0.27416 0.28013 0.28198 0.29765 0.30206 0.33402 0.34617 0.36878 0.39983 0.43777 0.48596 0.48954 0.49420 0.50620 0.52809 0.54877 0.57852 0.58677 0.59378 0.60998 0.62571 0.64960 0.91163 0.92815 0.93118 0.94498 0.96665 0.97552 0.99102 1.00395 1.01247 1.02648 1.04713 1.05645 1.06108 1.07423 1.07680 1.08628 1.10496 1.12001 1.20357 1.24919 1.25712 1.26220 1.27075 1.27708 1.29187 1.32334 1.33826 1.35157 1.37255 1.38348 1.39573 1.40364 1.43580 1.43900 1.46608 1.50831 1.54431 1.55764 1.58854 1.62110 1.62892 1.65047 1.70163 1.74705 1.75794 1.78028 1.78484 1.83103 2.01229 2.01477 2.02008 2.02513 2.03178 2.18827 2.28658 2.29153 2.29665 2.31204 2.31465 2.36520 2.46542 2.49021 2.49062 2.49737 2.50768 2.63316 2.67182 2.69294 2.70096 2.70327 2.74268 2.77178 3.07267 3.08589 3.09199 3.10195 3.10959 3.11892 3.13539 3.14600 3.18085 3.18801 3.19852 3.23835 3.28946 3.30033 3.30275 3.31495 3.32527 3.36477 3.65918 3.68128 3.68283 3.72124 3.72809 3.75885 3.87243 3.88822 3.89014 3.90110 3.91402 3.93884 4.95551 4.97432 4.98236 4.98893 5.00024 5.01644 5.35733 5.36974 5.37498 5.39244 5.40440 5.46378 5.63757 5.64446 5.65277 5.65949 5.67330 5.71109 49.85892 49.87110 49.87769 49.89658 49.90656 49.93768 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 -0.692037 0.409669 0.273270 0.401453 0.402886 0.444458 -0.690633 0.274326 -0.670097 0.396920 0.418013 0.266456 -0.696987 0.331580 -0.667412 0.270488 -0.762296 0.289943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.009098 0.001706 -0.006721 0.037479 0.004530 -0.027895 -0.00000 -7.53948367e-02 1.00185314e+00 -4.03824997e-02 5.69972496e+01 -1.08106409e-01 5.43880348e+01 3.96087052e-01 -5.90261560e-01 4.67858766e+01 -4.9965 -2.7678 -1.9666 0.0008 0.0009 0.0014 29.8394 42.0276 60.8776 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 29.8385 42.0267 60.8774 77.9336 98.9232 164.0544 191.2199 203.3111 210.4362 240.1263 248.7565 264.9812 266.3927 295.0665 302.4238 311.4287 326.2518 403.4018 422.2785 465.5657 477.7694 503.2239 570.4633 642.7428 767.3265 798.9683 875.7057 897.1944 944.1769 1067.0330 1629.6954 1642.0455 1645.1542 1667.3334 1685.4710 1719.8792 3225.9048 3311.9783 3370.3431 3488.3184 3550.6259 3570.3861 3713.5966 3878.9864 3886.2534 3887.4708 3888.2355 3889.6010 4.6744 5.3842 5.1226 7.0202 7.3643 5.2861 4.0406 1.4664 2.7385 1.7363 1.7353 1.7266 2.1286 1.4051 2.4672 3.5037 1.4649 1.0560 1.0668 1.0617 1.0526 1.0816 1.0466 1.0537 1.0555 1.0787 1.0491 1.0552 1.0433 1.0421 1.0796 1.0774 1.0754 1.0714 1.0696 1.0667 1.0677 1.0655 1.0637 1.0633 1.0594 1.0597 1.0695 1.0663 1.0665 1.0682 1.0666 1.0685 0.0025 0.0056 0.0112 0.0251 0.0425 0.0838 0.0870 0.0357 0.0714 0.0590 0.0633 0.0714 0.0890 0.0721 0.1329 0.2002 0.0919 0.1013 0.1121 0.1356 0.1416 0.1614 0.2007 0.2565 0.3662 0.4057 0.4740 0.5005 0.5480 0.6991 1.6894 1.7115 1.7148 1.7549 1.7903 1.8591 6.5463 6.8862 7.1190 7.6233 7.8692 7.9592 8.6898 9.4531 9.4898 9.5109 9.5010 9.5242 0.7226 1.1199 2.3183 1.3362 6.0191 0.8638 13.0121 60.1341 56.2004 25.6513 178.7067 84.8182 67.9300 54.6587 0.9136 65.5306 56.7062 21.1358 77.4708 42.2419 16.4089 31.2913 11.3947 69.9939 227.2008 290.6782 294.0341 95.2298 159.1666 28.3706 87.0662 87.7158 107.9633 4.2526 47.6294 31.3769 283.6117 2354.8922 689.8796 367.8778 865.0051 348.6357 433.5359 78.4933 56.9929 82.5328 64.8217 60.0433 0.10 0.07 -0.20 0.07 0.05 -0.16 0.10 -0.03 -0.33 -0.07 -0.05 -0.15 0.04 -0.03 0.08 -0.04 0.03 0.10 -0.10 0.06 0.20 -0.22 0.19 0.27 0.12 -0.05 0.22 0.04 -0.06 0.07 -0.03 0.06 0.06 0.11 0.08 0.33 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 -0.11 -0.07 -0.22 -0.26 -0.23 -0.33 0.01 -0.01 0.02 0.11 -0.00 0.04 0.19 0.02 -0.09 0.11 0.02 0.06 0.11 0.01 -0.22 -0.10 0.00 0.04 -0.03 0.01 0.17 0.05 -0.01 0.12 0.19 0.01 -0.12 0.35 0.01 -0.15 -0.20 0.01 -0.09 -0.21 0.01 -0.13 0.20 0.01 -0.13 -0.12 0.02 -0.24 -0.00 -0.03 0.24 -0.02 -0.04 0.27 -0.18 0.01 -0.13 -0.35 -0.01 -0.14 0.00 -0.02 0.20 -0.03 0.04 0.15 0.20 -0.05 -0.14 0.14 0.04 -0.01 0.21 -0.18 -0.29 0.06 -0.01 0.01 -0.01 0.10 0.09 -0.06 0.07 -0.06 -0.16 -0.06 0.14 -0.32 0.01 0.19 -0.15 -0.10 -0.13 -0.05 -0.10 -0.05 -0.03 -0.07 0.04 -0.14 -0.23 -0.25 0.02 0.14 0.14 0.01 0.16 0.05 0.11 -0.08 0.13 0.32 0.02 0.21 -0.02 0.16 -0.12 -0.01 0.18 -0.13 -0.13 -0.17 -0.14 -0.16 -0.14 -0.06 -0.16 -0.15 -0.15 0.20 0.15 -0.09 -0.21 0.01 0.03 0.20 -0.06 0.01 0.14 -0.15 0.14 -0.01 -0.05 0.21 -0.20 0.16 0.12 -0.09 0.15 0.05 0.05 -0.14 0.06 -0.21 0.09 0.07 -0.22 -0.03 0.02 -0.20 -0.04 0.06 0.21 0.19 -0.11 0.11 0.08 -0.19 0.22 0.00 -0.04 0.23 0.03 -0.06 -0.10 -0.18 -0.04 -0.06 -0.04 -0.09 -0.05 -0.08 0.16 -0.04 0.01 0.14 0.00 0.19 -0.15 0.03 0.14 0.19 0.20 -0.15 0.03 0.22 -0.14 0.04 0.06 -0.11 -0.02 0.02 -0.11 -0.01 0.11 -0.15 0.03 0.01 -0.07 0.13 -0.03 0.27 -0.23 0.02 0.24 -0.15 -0.14 -0.14 0.01 -0.16 -0.12 0.02 0.01 0.30 0.22 -0.08 0.29 0.21 0.01 -0.00 -0.01 0.01 0.14 0.05 0.05 -0.00 0.04 0.12 -0.04 -0.04 -0.07 0.22 0.08 -0.04 -0.17 0.06 -0.03 -0.03 -0.02 0.01 0.00 -0.02 0.02 -0.05 -0.02 0.12 -0.07 -0.05 -0.05 -0.03 -0.05 0.01 -0.13 -0.04 -0.06 0.37 0.02 -0.04 0.42 -0.18 0.11 0.05 -0.07 0.01 0.02 -0.08 -0.05 -0.33 0.09 -0.06 -0.51 0.23 -0.14 -0.08 -0.08 -0.19 -0.09 -0.02 -0.16 -0.10 -0.14 0.21 0.04 0.04 -0.04 -0.08 0.18 -0.00 0.10 0.12 -0.11 0.05 -0.07 -0.11 0.05 -0.07 0.18 -0.06 -0.09 0.21 -0.06 0.00 -0.12 0.06 -0.09 0.30 -0.17 -0.39 -0.03 -0.06 0.17 -0.02 -0.06 0.15 0.15 0.07 -0.06 -0.17 -0.22 -0.27 -0.04 0.11 0.15 -0.09 0.13 0.13 -0.05 -0.01 -0.03 -0.08 -0.03 0.02 -0.07 -0.07 -0.13 -0.09 0.04 -0.08 -0.05 -0.01 0.05 -0.01 -0.02 -0.00 0.03 0.01 0.03 0.16 -0.00 -0.00 0.09 -0.04 -0.04 -0.05 -0.05 -0.23 -0.01 0.01 0.02 0.02 0.22 0.28 -0.03 0.01 0.08 -0.02 0.02 0.01 -0.07 0.00 -0.02 0.40 0.61 0.40 0.02 -0.01 -0.03 0.04 -0.04 -0.00 0.07 -0.01 0.05 0.10 -0.01 0.01 0.12 -0.10 -0.00 0.16 0.13 -0.08 0.04 0.02 -0.15 -0.03 0.06 0.12 -0.10 0.02 -0.06 0.08 -0.09 -0.13 -0.11 -0.08 0.06 -0.07 -0.11 -0.16 -0.05 0.02 0.01 -0.27 0.03 0.46 0.05 -0.06 -0.10 0.02 -0.08 -0.02 0.12 0.06 -0.11 0.36 0.43 0.15 -0.05 0.06 0.14 -0.11 -0.04 0.20 0.02 0.02 -0.02 0.05 0.03 -0.06 -0.08 0.48 0.46 -0.02 0.12 0.02 0.00 -0.12 0.06 0.00 0.04 -0.07 0.06 -0.05 0.01 -0.45 0.18 0.19 -0.00 -0.14 0.02 -0.00 -0.14 -0.01 0.15 -0.06 -0.14 0.07 -0.14 -0.13 -0.01 -0.03 0.00 0.03 -0.00 -0.10 -0.03 0.14 0.00 -0.06 0.17 0.02 -0.03 0.02 -0.03 -0.11 -0.13 0.07 0.02 0.05 0.04 -0.01 -0.01 0.08 0.08 -0.36 -0.44 -0.05 0.07 0.00 -0.03 -0.06 -0.00 -0.06 -0.05 0.00 0.02 -0.01 0.05 0.56 -0.24 -0.13 0.01 -0.12 0.01 0.06 -0.12 0.09 -0.06 -0.01 0.20 0.05 -0.23 -0.16 -0.03 -0.00 -0.03 0.01 -0.00 -0.04 -0.02 0.14 0.02 -0.18 -0.05 -0.11 -0.02 0.01 -0.05 0.02 0.06 -0.08 0.01 0.11 0.01 -0.02 0.06 0.06 -0.05 0.10 -0.09 0.05 -0.02 0.02 -0.11 0.08 -0.14 -0.04 -0.05 -0.04 0.04 -0.11 0.02 -0.11 -0.05 0.06 0.05 -0.00 -0.09 0.00 0.01 -0.03 0.04 -0.11 -0.01 -0.29 0.16 0.73 -0.04 -0.02 0.03 -0.07 -0.04 0.11 0.05 0.01 0.01 -0.15 -0.27 -0.19 -0.06 0.01 0.01 -0.09 0.16 -0.11 -0.02 -0.14 0.00 -0.03 -0.08 0.03 0.04 -0.28 -0.10 -0.06 0.03 0.08 0.00 0.05 -0.11 0.10 0.06 -0.04 -0.00 0.14 -0.03 -0.31 0.21 0.05 -0.02 -0.07 -0.04 -0.06 -0.06 0.03 -0.06 0.15 -0.05 -0.28 0.05 0.59 0.06 0.03 0.01 0.04 0.04 -0.04 -0.06 0.08 0.06 -0.29 -0.22 -0.15 0.09 -0.03 -0.03 0.11 -0.05 -0.00 -0.04 -0.00 -0.07 -0.01 0.06 -0.12 -0.08 0.36 0.38 -0.08 -0.06 -0.07 0.08 0.09 -0.02 -0.01 -0.10 0.09 -0.07 -0.02 0.01 0.44 -0.11 -0.12 -0.02 -0.02 0.00 0.04 -0.02 0.02 -0.02 -0.03 -0.01 -0.09 -0.08 0.11 0.08 0.02 0.01 0.10 -0.03 0.21 -0.01 0.03 0.02 -0.01 -0.02 -0.02 0.04 -0.04 0.02 0.25 0.42 -0.29 0.01 0.10 0.04 0.01 0.12 0.05 0.10 -0.22 -0.27 -0.06 -0.03 0.07 -0.04 0.02 -0.00 0.25 -0.03 0.00 -0.10 -0.11 -0.10 -0.59 -0.08 -0.00 0.02 -0.02 0.01 0.01 -0.03 -0.04 -0.12 -0.10 -0.05 0.11 -0.03 -0.17 -0.05 0.02 -0.03 0.03 -0.04 0.18 -0.07 0.02 0.02 -0.04 0.19 0.14 0.19 -0.02 0.08 0.21 0.30 -0.16 -0.20 0.12 -0.07 -0.21 0.02 -0.09 -0.14 -0.23 -0.46 0.07 0.07 0.08 0.26 0.00 0.02 0.03 -0.09 -0.06 0.04 -0.11 -0.01 -0.20 -0.01 0.07 -0.09 -0.00 0.06 -0.10 -0.01 0.01 -0.12 -0.09 -0.02 -0.04 0.01 -0.04 0.28 0.02 0.06 0.26 0.06 -0.08 0.01 -0.01 -0.01 -0.03 0.01 0.00 -0.01 0.01 -0.01 -0.27 -0.35 0.21 -0.02 -0.03 0.01 -0.00 0.01 -0.02 0.07 -0.23 -0.13 -0.03 -0.13 -0.08 0.06 0.16 -0.02 -0.03 -0.07 -0.10 0.09 0.04 0.02 -0.34 0.16 0.14 -0.01 -0.00 0.02 0.13 -0.02 -0.02 -0.02 0.06 -0.01 0.00 -0.16 -0.12 0.03 0.00 -0.02 -0.05 -0.06 0.26 0.03 0.00 -0.03 0.09 0.16 0.08 -0.11 -0.05 0.02 -0.01 0.56 -0.42 0.00 0.01 0.01 -0.05 -0.04 0.09 -0.09 0.01 -0.11 -0.21 0.17 -0.40 -0.05 0.02 -0.11 -0.11 0.12 0.19 0.01 -0.02 -0.01 -0.07 0.08 0.04 0.01 0.02 -0.01 0.21 0.03 0.33 0.06 -0.02 -0.09 -0.15 -0.35 0.02 0.01 -0.01 0.01 -0.01 0.02 -0.09 -0.04 0.01 0.00 0.46 -0.15 -0.10 -0.01 0.00 0.01 0.26 -0.06 0.11 -0.00 0.00 0.00 0.01 0.04 -0.01 0.04 -0.06 -0.01 -0.08 0.21 -0.22 0.03 -0.22 0.15 -0.06 0.01 0.08 0.01 -0.00 -0.01 -0.04 0.02 0.01 -0.01 -0.03 -0.00 -0.48 0.00 -0.08 -0.02 0.00 -0.01 0.23 0.50 -0.08 -0.00 0.01 -0.01 0.15 0.02 -0.09 0.01 0.01 0.03 0.27 -0.27 -0.17 -0.02 -0.02 0.02 0.14 0.16 -0.09 -0.02 0.01 -0.02 0.17 0.28 -0.32 0.41 -0.21 0.31 -0.01 0.24 -0.08 -0.00 0.03 0.03 0.12 -0.12 -0.15 0.02 0.01 0.00 -0.04 -0.16 -0.05 0.01 0.00 -0.02 0.03 0.02 0.16 -0.20 0.03 0.19 -0.05 -0.10 0.04 -0.02 -0.01 0.01 0.03 -0.05 0.19 -0.02 0.00 -0.00 0.22 -0.10 -0.07 0.02 0.00 0.00 -0.32 -0.11 0.02 0.01 -0.01 0.02 -0.05 0.09 0.17 -0.04 -0.02 -0.06 0.03 0.13 0.02 -0.07 -0.06 -0.09 0.05 -0.35 -0.04 -0.02 -0.02 0.01 0.27 0.53 0.15 0.01 0.00 0.00 -0.02 0.01 0.07 -0.10 0.01 -0.47 0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.17 -0.04 0.16 -0.01 -0.00 -0.00 0.07 -0.03 -0.02 0.02 0.01 -0.00 -0.32 0.01 -0.06 -0.03 0.02 0.01 0.13 0.21 -0.24 0.34 -0.26 0.16 -0.05 -0.26 -0.02 0.04 0.05 0.07 -0.21 0.10 0.29 0.01 -0.04 -0.01 0.10 0.30 0.09 -0.00 -0.00 0.00 0.04 -0.02 -0.14 -0.15 -0.01 -0.25 -0.00 0.04 0.02 -0.01 -0.01 0.01 -0.09 -0.01 0.00 0.02 0.01 0.01 -0.17 0.05 0.04 -0.02 0.02 -0.03 0.40 -0.10 0.15 0.00 0.01 0.02 0.02 -0.22 -0.09 -0.10 0.05 -0.07 -0.04 0.09 -0.09 0.23 0.54 0.15 0.02 0.01 -0.02 -0.01 -0.00 0.00 0.05 0.06 0.01 0.00 -0.03 0.00 -0.08 -0.03 -0.11 0.10 -0.01 -0.07 0.09 0.11 -0.06 0.01 -0.00 -0.02 -0.52 -0.08 0.37 -0.01 0.01 0.01 0.11 -0.12 -0.08 0.02 0.00 -0.01 -0.06 -0.15 0.09 0.00 -0.02 -0.02 -0.10 0.21 0.24 -0.06 0.05 -0.01 -0.09 -0.15 -0.11 -0.16 0.04 -0.30 -0.09 0.04 0.10 0.01 0.01 -0.00 -0.09 -0.14 -0.04 0.00 -0.01 0.02 -0.03 -0.02 -0.13 0.03 0.00 0.12 0.07 0.07 -0.07 -0.01 0.02 -0.02 0.35 -0.16 0.62 0.01 0.01 0.01 -0.02 -0.03 -0.02 -0.02 0.01 -0.03 0.09 -0.23 0.17 -0.01 -0.00 -0.01 -0.01 0.12 0.06 0.05 -0.03 0.04 0.31 0.49 0.39 -0.17 0.21 -0.41 -0.06 0.20 0.04 -0.00 -0.01 0.00 0.02 0.02 0.01 0.01 -0.01 0.01 -0.19 0.02 0.25 0.01 -0.01 -0.03 0.08 0.04 -0.09 0.01 -0.01 0.02 -0.13 0.00 0.01 -0.01 -0.02 -0.02 -0.02 0.06 0.04 -0.02 -0.02 -0.02 0.25 0.06 -0.03 -0.01 0.00 0.01 0.03 -0.11 -0.10 -0.03 -0.02 -0.06 0.12 0.08 0.17 0.22 -0.21 0.50 -0.07 0.06 0.07 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.04 -0.13 0.06 0.47 0.25 -0.02 -0.04 -0.09 -0.07 0.12 -0.02 0.02 -0.04 0.22 -0.09 0.36 0.00 -0.01 -0.02 -0.07 0.14 0.08 -0.01 -0.01 -0.02 0.13 -0.05 0.04 0.02 -0.00 -0.01 -0.03 0.00 0.08 -0.06 0.09 0.02 -0.12 -0.37 -0.13 -0.02 0.11 -0.11 -0.03 -0.19 0.07 0.02 0.00 -0.01 -0.04 -0.01 -0.00 0.01 -0.02 -0.02 -0.33 0.07 0.59 -0.40 0.04 0.11 0.06 0.11 -0.03 0.01 -0.00 0.00 -0.20 0.02 -0.06 0.02 0.01 -0.02 -0.09 0.15 0.08 0.01 0.02 0.00 -0.06 -0.02 0.02 -0.03 0.01 0.01 0.08 -0.09 -0.22 0.13 -0.15 0.02 -0.13 -0.29 -0.16 -0.17 0.00 -0.30 0.16 0.25 -0.24 -0.03 -0.00 0.01 0.10 0.03 -0.00 0.00 -0.01 0.00 -0.15 0.02 0.21 0.59 -0.06 -0.17 0.06 0.08 -0.04 0.00 0.01 0.02 0.04 0.01 -0.02 0.01 0.01 -0.00 -0.02 0.04 0.02 0.01 -0.01 0.02 -0.14 0.00 -0.02 -0.00 -0.02 -0.02 -0.15 0.48 0.41 0.02 -0.01 0.03 -0.04 -0.07 -0.04 0.16 0.00 0.25 0.21 0.51 -0.35 -0.00 -0.02 0.01 0.12 0.05 0.02 -0.00 0.00 -0.01 -0.01 0.01 0.05 -0.10 -0.01 -0.07 -0.02 -0.00 0.03 0.01 -0.02 -0.02 -0.13 -0.01 -0.02 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.02 -0.12 0.42 0.30 0.11 -0.10 0.05 0.00 -0.00 -0.00 0.09 0.10 0.09 -0.16 -0.43 0.28 -0.01 0.03 0.00 -0.11 -0.17 -0.05 0.00 -0.00 -0.00 -0.02 0.00 0.03 0.51 -0.03 -0.05 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.19 0.03 -0.16 0.00 -0.00 0.00 -0.02 0.01 0.01 0.01 0.01 -0.01 -0.07 0.02 -0.03 0.00 -0.01 0.01 0.05 0.07 -0.07 -0.06 0.02 -0.05 0.11 -0.28 0.34 0.00 0.03 0.00 0.16 -0.26 -0.27 0.00 0.01 0.02 -0.04 -0.20 -0.06 -0.03 -0.02 -0.01 0.34 -0.02 0.14 -0.04 0.02 -0.26 0.10 0.29 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.02 -0.03 0.03 -0.02 0.34 -0.14 -0.09 -0.03 0.02 0.01 0.31 -0.05 0.10 -0.00 0.01 -0.02 -0.11 -0.15 0.15 0.13 -0.06 0.11 0.03 -0.05 0.08 0.02 0.06 0.02 -0.12 0.16 0.18 -0.01 -0.02 -0.03 0.06 0.31 0.10 -0.04 -0.02 -0.01 0.49 -0.03 0.21 0.09 -0.03 0.42 0.15 0.41 0.00 -0.00 -0.00 -0.00 0.07 -0.00 -0.01 -0.01 0.00 -0.00 0.07 -0.02 -0.01 0.02 -0.01 -0.01 -0.19 0.03 -0.07 0.01 -0.03 0.03 0.23 0.36 -0.31 -0.29 0.13 -0.23 -0.07 0.21 -0.23 0.04 0.18 0.01 -0.07 0.15 0.14 0.01 0.01 0.02 -0.03 -0.16 -0.05 -0.02 -0.01 -0.01 0.29 -0.02 0.13 -0.06 0.01 -0.21 0.09 0.25 -0.00 -0.01 -0.01 0.01 0.15 0.01 -0.08 0.02 -0.02 0.01 -0.24 0.10 0.07 0.01 -0.01 -0.00 -0.16 0.03 -0.05 0.00 -0.02 0.02 0.17 0.31 -0.23 -0.23 0.10 -0.18 0.11 -0.33 0.35 -0.02 -0.08 -0.02 -0.16 0.20 0.26 -0.00 -0.01 -0.01 0.02 0.12 0.04 0.01 0.01 0.00 -0.19 0.02 -0.08 0.04 -0.02 0.18 -0.06 -0.15 -0.00 0.01 0.00 0.00 -0.08 -0.00 0.01 -0.03 0.03 -0.01 0.35 -0.14 -0.10 0.02 -0.01 -0.01 -0.25 0.04 -0.08 0.00 -0.02 0.01 0.11 0.22 -0.13 -0.15 0.06 -0.12 -0.03 0.05 -0.06 0.09 0.29 0.03 0.16 -0.27 -0.29 -0.02 -0.02 -0.03 0.07 0.35 0.11 0.01 0.00 0.00 -0.10 0.01 -0.02 0.16 -0.05 0.49 -0.02 -0.07 -0.00 -0.02 -0.02 0.01 0.23 0.02 -0.13 0.01 -0.00 0.00 -0.06 0.03 0.02 -0.03 0.02 0.01 0.29 -0.04 0.09 0.00 0.01 -0.01 -0.09 -0.17 0.11 0.11 -0.05 0.08 0.03 -0.13 0.12 0.18 0.59 0.08 -0.06 0.13 0.11 0.01 0.00 0.01 -0.02 -0.12 -0.04 0.01 0.00 0.00 -0.17 0.01 -0.02 -0.07 0.02 -0.18 -0.03 -0.10 -0.01 -0.04 -0.03 0.01 0.55 0.03 -0.22 -0.01 0.01 -0.00 0.11 -0.04 -0.03 0.01 -0.01 -0.00 -0.11 0.03 -0.04 0.03 -0.00 0.02 -0.47 0.08 -0.25 0.03 0.03 -0.02 0.07 -0.01 -0.04 -0.06 0.02 0.03 0.53 0.01 0.33 -0.00 -0.03 -0.00 0.01 -0.02 0.05 0.00 0.00 0.00 -0.00 -0.04 0.00 0.06 0.54 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.02 0.00 -0.03 -0.04 -0.04 0.01 -0.02 0.63 -0.09 0.32 -0.04 -0.03 0.02 0.08 -0.02 -0.04 0.09 -0.02 -0.04 0.58 0.01 0.36 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.02 0.00 -0.03 -0.05 -0.02 0.00 -0.01 0.37 -0.04 0.19 -0.02 -0.00 0.00 -0.04 0.01 0.02 0.05 -0.01 -0.02 -0.29 -0.01 -0.19 -0.01 -0.05 -0.00 0.01 -0.04 0.06 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.08 0.83 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 0.02 0.03 0.00 -0.00 0.00 -0.06 0.01 -0.03 0.01 0.01 -0.00 -0.46 0.09 0.24 0.29 -0.08 -0.17 0.08 0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.06 0.75 -0.08 0.00 0.00 0.00 0.08 -0.04 0.04 -0.02 0.01 0.01 -0.01 -0.05 -0.01 0.03 -0.01 -0.01 0.01 0.05 -0.07 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.01 -0.04 0.01 0.01 -0.01 0.69 -0.13 -0.38 0.37 -0.10 -0.21 -0.07 -0.00 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.03 0.36 -0.04 -0.00 0.00 -0.00 0.05 -0.02 0.02 -0.02 -0.00 0.01 -0.01 0.12 0.04 -0.04 0.01 0.02 -0.02 -0.05 0.09 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.01 -0.04 0.01 0.01 -0.01 -0.19 0.03 0.10 0.69 -0.18 -0.38 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.03 -0.52 0.05 -0.00 -0.00 -0.00 -0.04 0.03 -0.03 -0.04 0.00 0.02 -0.02 0.12 0.04 0.01 -0.00 -0.01 0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.00 -0.02 0.01 0.01 -0.00 -0.08 0.01 0.05 -0.12 0.01 0.06 0.05 0.00 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.06 -0.02 0.02 0.95 0.24 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.06 -0.02 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.07 0.00 -0.04 -0.05 -0.13 0.59 0.79 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.12 -0.11 0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.03 -0.05 0.16 -0.34 0.90 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.03 -0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.07 0.00 0.00 0.00 0.01 -0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.03 -0.02 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.05 -0.05 0.03 -0.03 -0.03 -0.11 -0.00 -0.00 -0.00 -0.00 0.82 -0.33 0.41 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.09 0.14 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.04 0.02 0.04 -0.02 0.04 0.64 0.59 -0.42 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.06 0.16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.08 -0.12 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.08 0.08 -0.05 -0.10 0.04 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.04 0.09 0.01 -0.01 0.00 0.01 0.03 -0.00 -0.00 -0.01 -0.00 -0.15 0.06 -0.07 0.00 -0.00 -0.00 0.00 0.02 0.00 0.01 0.03 -0.05 -0.03 -0.53 0.79 -0.00 0.00 0.00 0.01 -0.05 -0.07 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 928.07157 1627.31833 2226.20653 1.0 0.00199 4.1E-4 -0.00198 0.99996 -0.00875 -4.3E-4 0.00875 0.99996 asymmetric 1 0.09333 0.05322 0.03891 1.94461 1.10903 0.81068 393698.1 42.93 60.47 87.59 112.13 142.33 236.04 275.12 292.52 302.77 345.49 357.91 381.25 383.28 424.53 435.12 448.08 469.40 580.41 607.56 669.85 687.40 724.03 820.77 924.76 1104.01 1149.54 1259.95 1290.86 1358.46 1535.22 2344.77 2362.54 2367.01 2398.92 2425.02 2474.52 4641.36 4765.20 4849.17 5018.91 5108.56 5136.99 5343.04 5581.00 5591.45 5593.20 5594.30 5596.27 0.149952 0.164683 0.165628 0.108932 -458.694067 -458.679336 -458.678391 -458.735087 103.340 49.045 119.326 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.598 101.563 43.083 49.778 1 0.594 1.984 5.840 2 0.595 1.980 5.161 3 0.597 1.973 4.429 4 0.599 1.964 3.942 5 0.604 1.950 3.475 6 0.623 1.887 2.503 7 0.634 1.852 2.216 8 0.639 1.835 2.103 9 0.643 1.825 2.040 10 0.657 1.779 1.802 11 0.662 1.765 1.739 12 0.671 1.737 1.629 13 0.672 1.735 1.619 14 0.689 1.683 1.445 15 0.694 1.669 1.403 16 0.700 1.652 1.355 17 0.710 1.623 1.279 18 0.769 1.463 0.950 19 0.785 1.422 0.884 20 0.823 1.326 0.750 21 0.834 1.299 0.716 22 0.859 1.243 0.650 23 0.927 1.095 0.503 0.784795e-50 -50.105244 -115.371588 0.737358e+19 18.867679 43.444436 0.270788e-63 -63.567371 -146.369281 1 0.693887e+01 0.841289 1.937139 2 0.492234e+01 0.692172 1.593784 3 0.339176e+01 0.530425 1.221348 4 0.264338e+01 0.422160 0.972060 5 0.207504e+01 0.317027 0.729982 6 0.123075e+01 0.090171 0.207625 7 0.104618e+01 0.019608 0.045149 8 0.979489e+00 -0.009001 -0.020725 9 0.943665e+00 -0.025182 -0.057984 10 0.816526e+00 -0.088030 -0.202697 11 0.785050e+00 -0.105103 -0.242008 12 0.731191e+00 -0.135969 -0.313080 13 0.726802e+00 -0.138584 -0.319101 14 0.646299e+00 -0.189567 -0.436493 15 0.627981e+00 -0.202054 -0.465246 16 0.606674e+00 -0.217045 -0.499764 17 0.574019e+00 -0.241073 -0.555092 18 0.440730e+00 -0.355828 -0.819323 19 0.415088e+00 -0.381859 -0.879264 20 0.363649e+00 -0.439317 -1.011565 21 0.350726e+00 -0.455033 -1.047751 22 0.325664e+00 -0.487230 -1.121889 23 0.269666e+00 -0.569173 -1.310570 0.254420e+06 5.405552 12.446742 1 0.745686e+01 0.872556 2.009135 2 0.544767e+01 0.736211 1.695188 3 0.392841e+01 0.594217 1.368236 4 0.319026e+01 0.503825 1.160101 5 0.263443e+01 0.420687 0.968668 6 0.182844e+01 0.262081 0.603463 7 0.165953e+01 0.219984 0.506532 8 0.159973e+01 0.204046 0.469832 9 0.156794e+01 0.195330 0.449765 10 0.145745e+01 0.163594 0.376690 11 0.143075e+01 0.155565 0.358202 12 0.138580e+01 0.141700 0.326277 13 0.138218e+01 0.140565 0.323662 14 0.131713e+01 0.119629 0.275456 15 0.130272e+01 0.114851 0.264455 16 0.128616e+01 0.109296 0.251664 17 0.126125e+01 0.100800 0.232102 18 0.116652e+01 0.066890 0.154021 19 0.114984e+01 0.060639 0.139627 20 0.111826e+01 0.048541 0.111771 21 0.111074e+01 0.045614 0.105030 22 0.109671e+01 0.040090 0.092310 23 0.106808e+01 0.028606 0.065867 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.656380e+06 5.817155 13.394495 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1916 2.5465 -0.1026 2.5557 -35.2600 -36.0503 -37.7063 0.7243 0.3791 -3.6823 1.0789 0.2885 -1.3674 0.7243 0.3791 -3.6823 8.9417 11.4557 -1.6510 -4.5644 -26.3623 -3.2648 -3.2058 24.8595 1.3758 -1.7027 -853.5707 -478.0268 -129.1109 -8.8867 13.5665 19.3138 -6.9442 2.4236 1.5748 -198.4885 -169.2002 -92.6819 -58.7429 -7.2220 -3.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.844019 1.422E-9 1.243E-5 0.1499517 0.1646834 -458.6793356 -458.6783914 -458.7350869 0.518269,-1.81495,1.2966809,1.1692938,0.2972847,-2.1559529 C01 [X(H12O6)] -0.1633238 0.8771147 -0.4637025 -0.8704046 -0.0676682 -0.1776352 -0.0630444 -0.9023304 0.0212591 -0.2390999 -0.0321953 -0.5759087 0.8169758 0.2153479 0.2632185 0.23446 0.3985206 0.1221711 0.2863374 0.1418148 0.3406117 0.2830258 -0.0046037 -0.0023095 -0.0168384 0.3083508 0.0467514 0.0541111 0.0802144 0.2060859 0.7520438 -0.019728 -0.1892967 -0.0467805 0.3022775 0.0259359 -0.2235815 0.0360896 0.3039189 0.7515688 -0.0429893 -0.1167565 -0.1042549 0.2786058 -0.0111836 -0.1341255 -0.0090007 0.3168756 0.6473515 0.2861435 0.2730856 0.3156521 0.4453655 0.1373162 0.3205549 0.1510562 0.4562299 -0.8501844 -0.0772731 -0.1384126 -0.0577591 -0.8733011 0.2042038 -0.1485793 0.146132 -0.6127092 0.3350621 -0.0210515 0.0074219 -0.0341907 0.2593954 -0.0804333 -0.0021902 -0.022977 0.2092585 -0.7430452 0.1414477 0.1194154 0.1907946 -0.7587957 0.1346743 0.140604 0.1129067 -0.6659822 0.2981175 -0.145278 0.0338087 -0.1442373 0.6463632 -0.2196191 0.0224017 -0.2288165 0.4107947 0.3224598 -0.0568587 0.0410984 -0.0641773 0.7796154 -0.3385121 0.0407038 -0.3467375 0.4238459 0.2150256 -0.0352937 -0.0577993 -0.0916063 0.2934484 -0.0171593 -0.0445657 0.0085996 0.2877715 -1.0206178 -0.0075961 -0.0939073 0.0091655 -0.6940013 -0.0165619 -0.1137525 -0.0263585 -0.7026452 0.2765765 -0.1013629 0.0463205 -0.0631673 0.4741452 -0.1003812 0.0388924 -0.0832004 0.3465779 -0.830057 -0.0019307 0.1416938 0.0267824 -0.8098224 0.0508536 0.1194876 0.0334636 -0.5166305 0.3024595 0.0542065 -0.0721053 0.0351593 0.3115191 0.0380738 -0.0207212 0.0353288 0.1946972 -0.9187777 -0.1861805 -0.0958518 -0.1575511 -0.7223394 0.0280632 -0.0876069 0.0182204 -0.7337047 0.23242 0.0706688 0.0180114 0.0315937 0.2629834 -0.0254518 -0.0088702 -0.0145401 0.3109128 56.6860308|0.9351395|52.7698145|1.5570176|-3.0788008|48.7153158 0.000004981 -0.000026854 0.000001802 0.000019120 0.000011271 -0.000000196 -0.000016835 -0.000000062 0.000001964 0.000011990 -0.000021466 0.000015770 -0.000025454 0.000001086 0.000006351 -0.000001398 -0.000004733 -0.000004743 -0.000013461 0.000014841 0.000005690 0.000003372 0.000000035 -0.000011620 0.000033405 -0.000017922 -0.000000359 -0.000031841 0.000013372 0.000000435 0.000007323 0.000008274 0.000008449 0.000008298 -0.000003983 -0.000000101 0.000000294 0.000003908 0.000000508 -0.000001028 -0.000011643 0.000006290 -0.000004933 0.000020174 -0.000022397 0.000015129 -0.000001044 -0.000007674 0.000000943 0.000014744 0.000001647 -0.000009903 0.000000003 -0.000001816 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0704,-1.8232,.0255;-1.2652,-1.6133,.5647;-2.6861,-2.2671,.615;1.2851,1.5893,-.5114;.9399,-1.1107,1.1284;-1.1427,1.3765,-.3799;-2.4211,.5663,-1.1268;-2.4835,.468,-2.0809;2.6203,-1.0758,.4087;2.6144,-.2199,-.0687;-2.4157,-.3498,-.7506;3.3997,-1.0638,.9712;.0267,-.8849,1.3986;-.0552,.0627,1.2043;2.2062,1.3782,-.7692;2.2691,1.5465,-1.7134;-.3794,1.7215,.152;-.6819,2.5273,.5814; 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 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:-2.0704,-1.8232,.0255;-1.2652,-1.6133,.5647;-2.6861,-2.2671,.615;1.2851,1.5893,-.5114;.9399,-1.1107,1.1284;-1.1427,1.3765,-.3799;-2.4211,.5663,-1.1268;-2.4835,.468,-2.0809;2.6203,-1.0758,.4087;2.6144,-.2199,-.0687;-2.4157,-.3498,-.7506;3.3997,-1.0638,.9712;.0267,-.8849,1.3986;-.0552,.0627,1.2043;2.2062,1.3782,-.7692;2.2691,1.5465,-1.7134;-.3794,1.7215,.152;-.6819,2.5273,.5814; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF17 gas 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 30 285.8576114415 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) -0.0132293067 0.000000 0.991554 0.000000 0.961026 1.564890 0.000000 4.815894 4.233082 5.648984 0.000000 3.284225 2.330853 3.840413 3.177779 0.000000 3.356029 3.137905 4.080184 2.440591 3.577483 0.000000 2.675856 2.991329 3.336498 3.893691 4.381149 1.687793 0.000000 3.139622 3.579899 3.845775 4.233499 4.950912 2.348728 0.961188 0.000000 4.765286 3.925552 5.442324 3.119706 1.828275 4.560212 5.519907 5.884701 0.000000 4.952433 4.170583 5.723033 2.288336 2.242809 4.093988 5.205121 5.523590 0.980078 0.000000 1.700764 2.156508 2.369465 4.184850 3.920463 2.176684 0.990261 1.563013 5.218455 5.077745 0.000000 5.602929 4.714661 6.213779 3.702529 2.465195 5.330411 6.398403 6.802407 0.961222 1.552461 6.106797 0.000000 2.676495 1.701455 3.143836 3.369493 0.978832 3.105529 3.804611 4.498700 2.782644 3.048176 3.297098 3.404683 0.000000 3.001167 2.163823 3.563256 2.659036 1.540425 2.327729 3.359300 4.105269 3.014489 2.970998 3.092527 3.641338 0.970735 0.000000 5.400905 4.772742 6.256079 0.979512 3.376218 3.371385 4.711527 4.953961 2.753427 1.792035 4.934363 3.227495 3.817220 3.277016 0.000000 5.762788 5.259782 6.672216 1.553982 4.111309 3.667023 4.827252 4.887203 3.391642 2.438114 5.144880 3.911340 4.541416 4.014538 0.961140 0.000000 3.929424 3.475093 4.630817 1.796654 3.273464 0.992238 2.671772 3.314248 4.109632 3.574986 3.041612 4.765544 2.917583 1.991021 2.766132 3.244161 0.000000 4.600431 4.181603 5.196626 2.437802 4.020582 1.568705 3.128658 3.817638 4.890494 4.339974 3.613587 5.450450 3.579553 2.618271 3.388989 3.864723 0.961889 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2933,-1.4598,-.4425;-1.424,-1.5729,.021;-2.9141,-2.0501,-.0069;1.4559,1.5295,.0049;.8696,-1.5638,.4359;-.9577,1.511,.366;-2.3964,1.2139,-.4651;-2.552,1.532,-1.3587;2.4714,-1.3884,-.4277;2.5471,-.4148,-.5104;-2.4897,.2286,-.4982;3.2891,-1.6873,-.0202;.0236,-1.3875,.8956;.0611,-.4429,1.1162;2.3128,1.3604,-.4385;2.3195,1.903,-1.2318;-.1113,1.527,.8835;-.2591,2.1024,1.6399; 1.9446142 1.1090278 0.8106800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.844018962278 -458.844018962 1 4.573835633677e+02 -1.657322408623e+03 4.552504441585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT54.300S Fri Sep 30 02:28:02 2022 -19.14441 -19.13250 -19.13135 -19.11988 -19.11949 -19.10685 -1.03798 -1.02379 -1.01860 -1.00981 -1.00528 -0.99005 -0.56120 -0.55015 -0.54591 -0.53493 -0.53072 -0.51643 -0.44723 -0.42006 -0.40933 -0.39584 -0.38238 -0.36049 -0.34104 -0.33000 -0.32850 -0.31903 -0.31408 -0.30585 -0.00122 0.03034 0.04031 0.05117 0.05886 0.10090 0.10530 0.11732 0.11881 0.13731 0.13763 0.14749 0.15322 0.16938 0.17679 0.18059 0.19183 0.20400 0.21531 0.21750 0.22624 0.23608 0.24426 0.25013 0.26001 0.26844 0.27416 0.28013 0.28198 0.29765 0.30206 0.33402 0.34617 0.36878 0.39983 0.43777 0.48596 0.48954 0.49420 0.50620 0.52809 0.54877 0.57852 0.58677 0.59378 0.60998 0.62571 0.64960 0.91163 0.92815 0.93118 0.94498 0.96665 0.97552 0.99102 1.00395 1.01247 1.02648 1.04713 1.05645 1.06108 1.07423 1.07680 1.08628 1.10496 1.12001 1.20357 1.24919 1.25712 1.26220 1.27075 1.27708 1.29187 1.32334 1.33826 1.35157 1.37255 1.38348 1.39573 1.40364 1.43580 1.43900 1.46608 1.50831 1.54431 1.55764 1.58854 1.62110 1.62892 1.65047 1.70163 1.74705 1.75794 1.78028 1.78484 1.83103 2.01229 2.01477 2.02008 2.02513 2.03178 2.18827 2.28658 2.29153 2.29665 2.31204 2.31465 2.36520 2.46542 2.49021 2.49062 2.49737 2.50768 2.63316 2.67182 2.69294 2.70096 2.70327 2.74268 2.77178 3.07267 3.08589 3.09199 3.10195 3.10959 3.11892 3.13539 3.14600 3.18085 3.18801 3.19852 3.23835 3.28946 3.30033 3.30275 3.31495 3.32527 3.36477 3.65918 3.68128 3.68283 3.72124 3.72809 3.75885 3.87243 3.88822 3.89014 3.90110 3.91402 3.93884 4.95551 4.97432 4.98236 4.98893 5.00024 5.01644 5.35733 5.36974 5.37498 5.39244 5.40440 5.46378 5.63757 5.64446 5.65277 5.65949 5.67330 5.71109 49.85892 49.87110 49.87769 49.89658 49.90656 49.93768 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 -0.692037 0.409669 0.273270 0.401453 0.402886 0.444458 -0.690633 0.274326 -0.670096 0.396920 0.418013 0.266456 -0.696987 0.331580 -0.667412 0.270488 -0.762296 0.289943 -0.00000 -0.1916 2.5465 -0.1026 2.5557 -35.2600 -36.0503 -37.7063 0.7243 0.3791 -3.6823 1.0789 0.2885 -1.3674 0.7243 0.3791 -3.6823 8.9417 11.4557 -1.6510 -4.5644 -26.3623 -3.2648 -3.2058 24.8595 1.3758 -1.7027 -853.5709 -478.0268 -129.1109 -8.8867 13.5665 19.3138 -6.9442 2.4236 1.5748 -198.4885 -169.2003 -92.6819 -58.7429 -7.2220 -3.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.844019 RMSD=2.249e-09 Dipole=-0.1633241,0.8771147,-0.4637021 Quadrupole=0.5182684,-1.8149493,1.2966809,1.1692917,0.297283,-2.1559543 PG=C01 [X(H12O6)] 0 -2.0704321353 -1.8231705082 0.0255449522 0 -1.2651862923 -1.6133424531 0.5647398939 0 -2.6860683904 -2.2671384845 0.6149984776 0 1.2850529043 1.5893425675 -0.5113993067 0 0.9399365092 -1.1107187183 1.1283704632 0 -1.1426799131 1.3764883941 -0.3799052694 0 -2.4210741195 0.5662505333 -1.1268111366 0 -2.4834567916 0.4679898464 -2.0809260055 0 2.6202609765 -1.0758305972 0.4087297364 0 2.6143621174 -0.2199198273 -0.068696105 0 -2.4157089636 -0.3497566286 -0.7506209821 0 3.3996660872 -1.0637961876 0.9711617679 0 0.0266681762 -0.8848669188 1.3986361942 0 -0.05519396 0.0626804645 1.2042674671 0 2.2061565909 1.3782344528 -0.76916744 0 2.2690677021 1.5464933921 -1.7133717014 0 -0.3794051844 1.7215182019 0.1519806915 0 -0.6818968733 2.5273464604 0.5813648536 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 geom=checkguess=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:-2.0704,-1.8232,.0255;-1.2652,-1.6133,.5647;-2.6861,-2.2671,.615;1.2851,1.5893,-.5114;.9399,-1.1107,1.1284;-1.1427,1.3765,-.3799;-2.4211,.5663,-1.1268;-2.4835,.468,-2.0809;2.6203,-1.0758,.4087;2.6144,-.2199,-.0687;-2.4157,-.3498,-.7506;3.3997,-1.0638,.9712;.0267,-.8849,1.3986;-.0552,.0627,1.2043;2.2062,1.3782,-.7692;2.2691,1.5465,-1.7134;-.3794,1.7215,.152;-.6819,2.5273,.5814; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF17 gas 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 30 285.8576114415 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) -0.0132293067 0.000000 0.991554 0.000000 0.961026 1.564890 0.000000 4.815894 4.233082 5.648984 0.000000 3.284225 2.330853 3.840413 3.177779 0.000000 3.356029 3.137905 4.080184 2.440591 3.577483 0.000000 2.675856 2.991329 3.336498 3.893691 4.381149 1.687793 0.000000 3.139622 3.579899 3.845775 4.233499 4.950912 2.348728 0.961188 0.000000 4.765286 3.925552 5.442324 3.119706 1.828275 4.560212 5.519907 5.884701 0.000000 4.952433 4.170583 5.723033 2.288336 2.242809 4.093988 5.205121 5.523590 0.980078 0.000000 1.700764 2.156508 2.369465 4.184850 3.920463 2.176684 0.990261 1.563013 5.218455 5.077745 0.000000 5.602929 4.714661 6.213779 3.702529 2.465195 5.330411 6.398403 6.802407 0.961222 1.552461 6.106797 0.000000 2.676495 1.701455 3.143836 3.369493 0.978832 3.105529 3.804611 4.498700 2.782644 3.048176 3.297098 3.404683 0.000000 3.001167 2.163823 3.563256 2.659036 1.540425 2.327729 3.359300 4.105269 3.014489 2.970998 3.092527 3.641338 0.970735 0.000000 5.400905 4.772742 6.256079 0.979512 3.376218 3.371385 4.711527 4.953961 2.753427 1.792035 4.934363 3.227495 3.817220 3.277016 0.000000 5.762788 5.259782 6.672216 1.553982 4.111309 3.667023 4.827252 4.887203 3.391642 2.438114 5.144880 3.911340 4.541416 4.014538 0.961140 0.000000 3.929424 3.475093 4.630817 1.796654 3.273464 0.992238 2.671772 3.314248 4.109632 3.574986 3.041612 4.765544 2.917583 1.991021 2.766132 3.244161 0.000000 4.600431 4.181603 5.196626 2.437802 4.020582 1.568705 3.128658 3.817638 4.890494 4.339974 3.613587 5.450450 3.579553 2.618271 3.388989 3.864723 0.961889 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2933,-1.4598,-.4425;-1.424,-1.5729,.021;-2.9141,-2.0501,-.0069;1.4559,1.5295,.0049;.8696,-1.5638,.4359;-.9577,1.511,.366;-2.3964,1.2139,-.4651;-2.552,1.532,-1.3587;2.4714,-1.3884,-.4277;2.5471,-.4148,-.5104;-2.4897,.2286,-.4982;3.2891,-1.6873,-.0202;.0236,-1.3875,.8956;.0611,-.4429,1.1162;2.3128,1.3604,-.4385;2.3195,1.903,-1.2318;-.1113,1.527,.8835;-.2591,2.1024,1.6399; 1.9446142 1.1090278 0.8106800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.844018962278 -458.844018962 1 4.573835633677e+02 -1.657322408623e+03 4.552504441585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.4542 166.33 0.0299 0.000 30 31 0.69619 -458.570083583 2 Singlet-A 7.6965 161.09 0.0362 0.000 29 31 0.66418 29 32 0.15014 29 33 -0.12351 3 Singlet-A 7.8195 158.56 0.0519 0.000 28 31 0.65244 28 32 -0.16135 28 33 -0.13843 4 Singlet-A 7.8732 157.48 0.0472 0.000 27 31 0.65646 27 32 0.19658 5 Singlet-A 7.9560 155.84 0.0610 0.000 26 31 0.65802 26 32 -0.20412 6 Singlet-A 8.1368 152.37 0.0669 0.000 25 31 0.67243 25 33 0.13921 7 Singlet-A 8.3606 148.30 0.0155 0.000 28 31 0.10768 29 31 0.17053 29 32 -0.27225 29 33 0.21479 29 35 -0.13984 30 32 0.49795 30 33 -0.13217 30 35 0.10363 8 Singlet-A 8.4297 147.08 0.0097 0.000 28 32 0.15631 28 35 0.10509 29 31 -0.13975 29 32 0.31600 29 33 -0.22487 29 35 0.12768 30 32 0.43487 30 33 0.25017 9 Singlet-A 8.5259 145.42 0.0251 0.000 28 31 0.21226 28 32 0.35610 28 33 0.33191 28 35 0.20248 29 32 -0.27239 30 32 -0.17178 30 33 0.21414 10 Singlet-A 8.6130 143.95 0.0198 0.000 28 32 -0.21873 28 33 -0.13025 29 33 0.21743 30 33 0.58403 11 Singlet-A 8.7969 140.94 0.0056 0.000 24 31 -0.34517 26 31 0.17568 26 32 0.36066 26 33 0.13218 26 34 -0.19379 26 35 -0.10842 27 32 0.26687 29 33 -0.14227 12 Singlet-A 8.8238 140.51 0.0083 0.000 26 32 -0.26108 27 31 -0.21943 27 32 0.49153 27 33 -0.11268 27 34 0.23869 27 35 -0.10569 29 32 0.10201 29 33 0.10694 13 Singlet-A 8.8369 140.30 0.0046 0.000 24 31 0.17674 26 31 0.11514 26 32 0.26432 26 34 -0.12036 28 32 0.14102 28 33 0.11101 29 32 0.33807 29 33 0.36492 29 34 0.17190 29 35 -0.13761 14 Singlet-A 8.8969 139.36 0.0090 0.000 24 31 0.44887 26 32 0.18930 27 32 0.14930 28 32 0.15458 28 33 -0.20420 28 34 -0.11785 29 32 -0.25519 29 33 -0.10334 30 35 -0.11211 15 Singlet-A 8.9492 138.54 0.0111 0.000 24 31 0.24095 27 32 0.10096 28 32 -0.35730 28 33 0.23984 28 34 0.16681 28 35 0.18030 30 34 0.38287 16 Singlet-A 9.0038 137.70 0.0039 0.000 24 31 -0.19827 28 32 0.24749 28 33 -0.15515 28 34 -0.10680 29 33 0.12862 30 33 -0.10271 30 34 0.55024 17 Singlet-A 9.1842 135.00 0.0093 0.000 27 33 0.19779 27 34 0.10989 28 33 -0.11941 29 33 -0.16240 29 34 0.13191 30 35 0.58118 18 Singlet-A 9.2004 134.76 0.0175 0.000 23 31 0.14115 25 32 -0.17722 25 33 0.24766 25 34 -0.14270 27 33 -0.28742 27 34 -0.14662 27 35 0.13497 29 33 -0.21877 29 34 0.34968 29 35 -0.14417 19 Singlet-A 9.2350 134.25 0.0045 0.000 27 33 0.34044 27 34 0.20821 27 35 -0.16809 28 33 0.12278 28 35 -0.10326 29 33 -0.16883 29 34 0.33399 29 35 -0.14473 30 35 -0.29491 20 Singlet-A 9.2682 133.77 0.0062 0.000 25 31 0.10414 25 32 0.41079 25 33 -0.32687 25 34 0.18175 27 33 -0.17832 27 34 -0.16149 27 35 0.10890 29 33 -0.10768 29 34 0.22649 29 35 -0.10125 PT1284.400S Fri Sep 30 02:32:20 2022 -19.14441 -19.13250 -19.13135 -19.11988 -19.11949 -19.10685 -1.03798 -1.02379 -1.01860 -1.00981 -1.00528 -0.99005 -0.56120 -0.55015 -0.54591 -0.53493 -0.53072 -0.51643 -0.44723 -0.42006 -0.40933 -0.39584 -0.38238 -0.36049 -0.34104 -0.33000 -0.32850 -0.31903 -0.31408 -0.30585 -0.00122 0.03034 0.04031 0.05117 0.05886 0.10090 0.10530 0.11732 0.11881 0.13731 0.13763 0.14749 0.15322 0.16938 0.17679 0.18059 0.19183 0.20400 0.21531 0.21750 0.22624 0.23608 0.24426 0.25013 0.26001 0.26844 0.27416 0.28013 0.28198 0.29765 0.30206 0.33402 0.34617 0.36878 0.39983 0.43777 0.48596 0.48954 0.49420 0.50620 0.52809 0.54877 0.57852 0.58677 0.59378 0.60998 0.62571 0.64960 0.91163 0.92815 0.93118 0.94498 0.96665 0.97552 0.99102 1.00395 1.01247 1.02648 1.04713 1.05645 1.06108 1.07423 1.07680 1.08628 1.10496 1.12001 1.20357 1.24919 1.25712 1.26220 1.27075 1.27708 1.29187 1.32334 1.33826 1.35157 1.37255 1.38348 1.39573 1.40364 1.43580 1.43900 1.46608 1.50831 1.54431 1.55764 1.58854 1.62110 1.62892 1.65047 1.70163 1.74705 1.75794 1.78028 1.78484 1.83103 2.01229 2.01477 2.02008 2.02513 2.03178 2.18827 2.28658 2.29153 2.29665 2.31204 2.31465 2.36520 2.46542 2.49021 2.49062 2.49737 2.50768 2.63316 2.67182 2.69294 2.70096 2.70327 2.74268 2.77178 3.07267 3.08589 3.09199 3.10195 3.10959 3.11892 3.13539 3.14600 3.18085 3.18801 3.19852 3.23835 3.28946 3.30033 3.30275 3.31495 3.32527 3.36477 3.65918 3.68128 3.68283 3.72124 3.72809 3.75885 3.87243 3.88822 3.89014 3.90110 3.91402 3.93884 4.95551 4.97432 4.98236 4.98893 5.00024 5.01644 5.35733 5.36974 5.37498 5.39244 5.40440 5.46378 5.63757 5.64446 5.65277 5.65949 5.67330 5.71109 49.85892 49.87110 49.87769 49.89658 49.90656 49.93768 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 -0.692037 0.409669 0.273270 0.401453 0.402886 0.444458 -0.690633 0.274326 -0.670096 0.396920 0.418013 0.266456 -0.696987 0.331580 -0.667412 0.270488 -0.762296 0.289943 -0.00000 -0.1916 2.5465 -0.1026 2.5557 -35.2600 -36.0503 -37.7063 0.7243 0.3791 -3.6823 1.0789 0.2885 -1.3674 0.7243 0.3791 -3.6823 8.9417 11.4557 -1.6510 -4.5644 -26.3623 -3.2648 -3.2058 24.8595 1.3758 -1.7027 -853.5709 -478.0268 -129.1109 -8.8867 13.5665 19.3138 -6.9442 2.4236 1.5748 -198.4885 -169.2003 -92.6819 -58.7429 -7.2220 -3.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.844019 RMSD=2.249e-09 PG=C01 [X(H12O6)] 0 -2.0704321353 -1.8231705082 0.0255449522 0 -1.2651862923 -1.6133424531 0.5647398939 0 -2.6860683904 -2.2671384845 0.6149984776 0 1.2850529043 1.5893425675 -0.5113993067 0 0.9399365092 -1.1107187183 1.1283704632 0 -1.1426799131 1.3764883941 -0.3799052694 0 -2.4210741195 0.5662505333 -1.1268111366 0 -2.4834567916 0.4679898464 -2.0809260055 0 2.6202609765 -1.0758305972 0.4087297364 0 2.6143621174 -0.2199198273 -0.068696105 0 -2.4157089636 -0.3497566286 -0.7506209821 0 3.3996660872 -1.0637961876 0.9711617679 0 0.0266681762 -0.8848669188 1.3986361942 0 -0.05519396 0.0626804645 1.2042674671 0 2.2061565909 1.3782344528 -0.76916744 0 2.2690677021 1.5464933921 -1.7133717014 0 -0.3794051844 1.7215182019 0.1519806915 0 -0.6818968733 2.5273464604 0.5813648536 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 geom=checkguess=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:-2.0704,-1.8232,.0255;-1.2652,-1.6133,.5647;-2.6861,-2.2671,.615;1.2851,1.5893,-.5114;.9399,-1.1107,1.1284;-1.1427,1.3765,-.3799;-2.4211,.5663,-1.1268;-2.4835,.468,-2.0809;2.6203,-1.0758,.4087;2.6144,-.2199,-.0687;-2.4157,-.3498,-.7506;3.3997,-1.0638,.9712;.0267,-.8849,1.3986;-.0552,.0627,1.2043;2.2062,1.3782,-.7692;2.2691,1.5465,-1.7134;-.3794,1.7215,.152;-.6819,2.5273,.5814; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF17 gas 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 30 285.8576114415 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) -0.0132293067 0.000000 0.991554 0.000000 0.961026 1.564890 0.000000 4.815894 4.233082 5.648984 0.000000 3.284225 2.330853 3.840413 3.177779 0.000000 3.356029 3.137905 4.080184 2.440591 3.577483 0.000000 2.675856 2.991329 3.336498 3.893691 4.381149 1.687793 0.000000 3.139622 3.579899 3.845775 4.233499 4.950912 2.348728 0.961188 0.000000 4.765286 3.925552 5.442324 3.119706 1.828275 4.560212 5.519907 5.884701 0.000000 4.952433 4.170583 5.723033 2.288336 2.242809 4.093988 5.205121 5.523590 0.980078 0.000000 1.700764 2.156508 2.369465 4.184850 3.920463 2.176684 0.990261 1.563013 5.218455 5.077745 0.000000 5.602929 4.714661 6.213779 3.702529 2.465195 5.330411 6.398403 6.802407 0.961222 1.552461 6.106797 0.000000 2.676495 1.701455 3.143836 3.369493 0.978832 3.105529 3.804611 4.498700 2.782644 3.048176 3.297098 3.404683 0.000000 3.001167 2.163823 3.563256 2.659036 1.540425 2.327729 3.359300 4.105269 3.014489 2.970998 3.092527 3.641338 0.970735 0.000000 5.400905 4.772742 6.256079 0.979512 3.376218 3.371385 4.711527 4.953961 2.753427 1.792035 4.934363 3.227495 3.817220 3.277016 0.000000 5.762788 5.259782 6.672216 1.553982 4.111309 3.667023 4.827252 4.887203 3.391642 2.438114 5.144880 3.911340 4.541416 4.014538 0.961140 0.000000 3.929424 3.475093 4.630817 1.796654 3.273464 0.992238 2.671772 3.314248 4.109632 3.574986 3.041612 4.765544 2.917583 1.991021 2.766132 3.244161 0.000000 4.600431 4.181603 5.196626 2.437802 4.020582 1.568705 3.128658 3.817638 4.890494 4.339974 3.613587 5.450450 3.579553 2.618271 3.388989 3.864723 0.961889 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2933,-1.4598,-.4425;-1.424,-1.5729,.021;-2.9141,-2.0501,-.0069;1.4559,1.5295,.0049;.8696,-1.5638,.4359;-.9577,1.511,.366;-2.3964,1.2139,-.4651;-2.552,1.532,-1.3587;2.4714,-1.3884,-.4277;2.5471,-.4148,-.5104;-2.4897,.2286,-.4982;3.2891,-1.6873,-.0202;.0236,-1.3875,.8956;.0611,-.4429,1.1162;2.3128,1.3604,-.4385;2.3195,1.903,-1.2318;-.1113,1.527,.8835;-.2591,2.1024,1.6399; 1.9446142 1.1090278 0.8106800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 3.78D-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 -458.848861518675 -458.862863879643 -0.014002360968 -458.862951546209 -0.000087666565 -458.862998522626 -0.000046976418 -458.863011132984 -0.000012610357 -458.863011245147 -0.000000112163 -458.863011272018 -0.000000026871 -458.863011274719 -0.000000002702 -458.863011274753 -0.000000000034 -458.863011275 9 4.573301142341e+02 -1.657376541254e+03 4.553390336099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT491.500S Fri Sep 30 02:34:01 2022 -19.14243 -19.13143 -19.13026 -19.11932 -19.11917 -19.10652 -1.03542 -1.02152 -1.01634 -1.00782 -1.00335 -0.98826 -0.55843 -0.54778 -0.54353 -0.53304 -0.52874 -0.51484 -0.44618 -0.41967 -0.40896 -0.39530 -0.38258 -0.36076 -0.33977 -0.32948 -0.32805 -0.31902 -0.31435 -0.30593 -0.00177 0.02964 0.03924 0.05016 0.05767 0.09969 0.10556 0.11720 0.11858 0.13648 0.13692 0.14677 0.15267 0.16776 0.17524 0.17935 0.19005 0.20208 0.21308 0.21535 0.22404 0.23381 0.24077 0.24655 0.25554 0.26666 0.26929 0.27507 0.27955 0.29425 0.29874 0.32599 0.33863 0.35643 0.38039 0.42287 0.46863 0.47131 0.47383 0.48291 0.49323 0.50811 0.52342 0.53689 0.54499 0.54947 0.56181 0.56820 0.59708 0.61340 0.64624 0.67722 0.69379 0.69512 0.70527 0.71425 0.72481 0.73921 0.76002 0.78094 0.79289 0.80756 0.81258 0.82847 0.83889 0.84395 0.85038 0.85856 0.88216 0.88751 0.89615 0.91932 0.92560 0.93152 0.94467 0.97313 0.97706 1.00005 1.00815 1.02041 1.02854 1.04037 1.04249 1.04891 1.06177 1.07122 1.08288 1.10683 1.11389 1.12267 1.12380 1.13443 1.13839 1.14843 1.15178 1.18358 1.19911 1.20795 1.22555 1.24496 1.25821 1.28746 1.30967 1.31845 1.32881 1.34055 1.36959 1.37337 1.39645 1.41807 1.45558 1.46325 1.48231 1.51057 1.52884 1.53483 1.54917 1.55962 1.57043 1.57398 1.63459 1.64014 1.64495 1.68300 1.73445 1.75766 1.81591 1.83074 1.85674 1.88634 1.98845 2.02854 2.09908 2.15425 2.16887 2.19514 2.23226 2.28781 2.68292 2.70009 2.70277 2.71778 2.72881 2.73970 2.77450 2.80222 2.81885 2.85505 2.88865 2.93318 3.04331 3.07581 3.13596 3.14055 3.15535 3.17928 3.20350 3.24218 3.25400 3.25576 3.29830 3.31452 3.33026 3.33332 3.35862 3.37567 3.39013 3.39756 3.41669 3.42051 3.43969 3.45348 3.45957 3.47656 3.50423 3.50462 3.51568 3.53172 3.56508 3.58377 3.74999 3.76249 3.77710 3.79041 3.82601 3.95725 3.98167 4.00267 4.01156 4.02203 4.02665 4.11229 4.13598 4.15765 4.17736 4.18188 4.21322 4.24164 4.29436 4.30879 4.31570 4.32811 4.34422 4.37169 4.62510 4.63231 4.63355 4.63791 4.65057 4.73954 4.80060 4.82337 4.83613 4.84301 4.86618 4.87493 5.07211 5.09343 5.10077 5.10585 5.11366 5.12060 5.12449 5.15002 5.15435 5.16662 5.18915 5.23432 5.25121 5.26260 5.26956 5.27780 5.30666 5.32511 5.35273 5.36409 5.38303 5.39398 5.41393 5.42364 5.45152 5.46532 5.47488 5.48256 5.48999 5.51260 5.52909 5.56167 5.56649 5.57748 5.58882 5.59081 5.60176 5.61085 5.65248 5.68333 5.71445 5.73623 5.76673 5.78241 5.78467 5.82115 5.83245 5.89981 6.91887 6.93613 6.94936 6.98050 6.99112 6.99556 7.00104 7.02991 7.05082 7.06627 7.07258 7.12732 14.35208 14.35913 14.36418 14.36778 14.37138 14.38748 14.39219 14.40196 14.40929 14.41579 14.42262 14.43511 14.43827 14.45102 14.45981 14.47551 14.49165 14.50350 14.65538 14.65920 14.66160 14.66864 14.67165 14.68751 15.04118 15.05207 15.06117 15.06567 15.07716 15.10084 49.98632 49.99883 50.00171 50.01026 50.02900 50.05125 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 -0.726484 0.487221 0.232777 0.442276 0.420576 0.498261 -0.705553 0.227892 -0.676862 0.442503 0.475224 0.230290 -0.749653 0.346032 -0.678666 0.231348 -0.740179 0.242997 -0.00000 -0.1945 2.3886 -0.1019 2.3987 -35.0128 -35.7131 -37.4537 0.6164 0.3810 -3.4106 1.0471 0.3468 -1.3938 0.6164 0.3810 -3.4106 8.5335 10.3131 -1.6727 -4.3877 -25.1828 -3.2376 -3.2311 23.9642 1.3788 -1.6703 -851.2213 -477.3057 -128.1621 -7.7000 13.5528 16.7883 -6.5215 2.4129 1.7483 -196.2487 -168.7238 -91.4668 -56.3788 -7.2671 -2.8429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8630113 RMSD=8.244e-09 Dipole=-0.1586102,0.8210192,-0.437448 Quadrupole=0.5149524,-1.6556258,1.1406734,1.0612148,0.3288816,-2.0506922 PG=C01 [X(H12O6)] 0 -2.0704321353 -1.8231705082 0.0255449522 0 -1.2651862923 -1.6133424531 0.5647398939 0 -2.6860683904 -2.2671384845 0.6149984776 0 1.2850529043 1.5893425675 -0.5113993067 0 0.9399365092 -1.1107187183 1.1283704632 0 -1.1426799131 1.3764883941 -0.3799052694 0 -2.4210741195 0.5662505333 -1.1268111366 0 -2.4834567916 0.4679898464 -2.0809260055 0 2.6202609765 -1.0758305972 0.4087297364 0 2.6143621174 -0.2199198273 -0.068696105 0 -2.4157089636 -0.3497566286 -0.7506209821 0 3.3996660872 -1.0637961876 0.9711617679 0 0.0266681762 -0.8848669188 1.3986361942 0 -0.05519396 0.0626804645 1.2042674671 0 2.2061565909 1.3782344528 -0.76916744 0 2.2690677021 1.5464933921 -1.7133717014 0 -0.3794051844 1.7215182019 0.1519806915 0 -0.6818968733 2.5273464604 0.5813648536