Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 6Agua-solo CONF11 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8903,.2837,1.7192;-1.0026,-.134,1.7177;-2.4593,-.3507,2.1657;1.1984,-.1,1.2761;-2.2929,.1099,.0167;.9719,-.0111,-1.735;-.0277,-1.3676,-1.2708;.2391,-1.3939,-.3362;2.1371,1.2224,.7313;1.6119,1.9855,.9928;-.914,-.9496,-1.2373;1.9677,1.1234,-.2342;-2.4358,-.0418,-.9441;-2.224,.8025,-1.354;.5777,-.8449,1.4644;.985,-1.3653,2.1636;1.5483,.7737,-1.8844;2.3447,.4188,-2.2905; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212903/Gau-18452.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212903/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 6 7 7 9 9 11 12 13 15 17 2 3 5 15 9 15 13 7 17 8 11 10 12 13 17 14 16 18 0.9811 0.9621 1.7581 1.7513 1.7108 0.9876 0.9831 1.7478 0.9852 0.9723 0.9805 0.9626 0.9853 1.7961 1.7382 0.9621 0.9621 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 6 6 8 4 4 10 5 5 11 2 2 4 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 10 12 12 11 14 14 4 16 16 12 18 18 104.777 99.4146 104.4086 96.8511 101.2531 103.1074 103.12 98.0547 104.5957 96.5646 104.4128 100.8016 106.7689 119.7667 106.2861 99.0601 104.7463 105.9768 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 9 1 7 7 9 1 9 1 7 7 9 2 4 5 6 11 12 2 4 5 6 11 12 15 15 13 17 13 17 15 15 13 17 13 17 11 6 6 4 2 1 11 6 6 4 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.2304 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 172.1024 175.2222 173.3505 171.4927 174.5044 177.05 183.7736 176.6099 180.6288 176.1865 184.8178 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 5 5 6 6 8 8 8 8 11 11 10 10 12 12 4 4 10 10 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 11 14 11 14 4 16 4 16 5 14 5 14 12 18 12 18 2 16 2 16 6 18 6 18 3.6377 -98.398 -103.8253 154.139 -162.5716 -40.6202 90.7773 -147.2713 -92.718 12.6409 5.5708 110.9298 -9.4341 98.8004 94.9066 -156.859 15.9516 -114.8923 -90.2867 138.8694 0.1183 -107.4249 -104.5708 147.8859 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 312 210 292.7269434238 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 26 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00139 0.00237 0.00396 0.00476 0.00652 0.00841 0.01237 0.01289 0.01501 0.01561 0.01909 0.02108 0.02183 0.03121 0.04262 0.04883 0.05089 0.05137 0.05978 0.06019 0.06236 0.06283 0.06682 0.06934 0.07359 0.07980 0.08425 0.08508 0.09232 0.09687 0.11829 0.12219 0.13171 0.14810 0.31833 0.48141 0.49034 0.49989 0.50078 0.52056 0.53735 0.54922 0.55012 0.55050 0.55107 0.55426 0.67769 -7.07544755e-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 1.85583 1.82360 3.36862 3.38856 3.32078 1.86489 1.85990 3.34744 1.86508 1.84787 1.85267 1.82375 1.86161 3.47048 3.36404 1.82370 1.82324 1.82370 1.83888 1.80827 1.95764 1.69928 1.83789 1.81139 1.92568 1.72728 1.83995 1.63249 1.83386 1.92378 1.96451 2.12043 1.85937 1.73456 1.83862 1.94423 3.00800 2.96005 3.02869 3.00425 2.97278 3.04005 3.06060 3.17016 3.06053 3.17712 3.14235 3.26512 -0.11665 -2.04977 -2.07173 2.27834 -2.51117 -0.24822 1.71706 -2.30318 -1.53534 0.31975 0.20728 2.06236 0.02024 2.01732 1.86405 -2.42205 0.52985 -1.90314 -1.36894 2.48126 -0.15478 -2.06313 -2.12468 2.25016 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00013 -0.00004 -0.00009 -0.00003 -0.00002 -0.00033 -0.00000 -0.00008 -0.00006 -0.00002 -0.00006 0.00045 0.00028 -0.00002 -0.00001 -0.00003 -0.00006 0.00013 -0.00008 -0.00022 0.00026 0.00004 -0.00004 -0.00006 -0.00003 -0.00007 -0.00004 -0.00007 -0.00002 -0.00011 -0.00007 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00004 0.00023 -0.00003 -0.00001 0.00023 -0.00022 0.00006 0.00001 -0.00040 0.00010 0.00043 0.00052 0.00044 0.00054 -0.00021 -0.00044 -0.00011 -0.00034 0.00005 -0.00005 -0.00017 -0.00026 0.00002 0.00002 0.00005 0.00006 0.00018 0.00040 0.00023 0.00045 -0.00022 -0.00016 -0.00015 -0.00009 0.00004 0.00001 -0.00008 -0.00025 -0.00021 0.00003 0.00002 -0.00006 0.00002 0.00002 0.00002 0.00001 0.00003 -0.00014 -0.00010 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00018 -0.00001 0.00020 -0.00001 -0.00027 0.00002 -0.00001 -0.00010 0.00001 -0.00036 0.00030 -0.00019 0.00004 0.00009 0.00001 -0.00025 0.00015 -0.00006 -0.00004 -0.00016 0.00005 -0.00001 0.00000 0.00021 -0.00006 -0.00008 0.00012 -0.00001 -0.00028 0.00014 -0.00020 0.00022 0.00007 0.00025 0.00024 0.00043 0.00016 0.00010 0.00020 0.00015 0.00009 -0.00019 0.00010 -0.00018 0.00006 0.00002 0.00016 0.00012 0.00009 0.00010 0.00039 0.00040 0.00000 -0.00001 -0.00021 -0.00029 -0.00030 0.00000 -0.00000 -0.00038 0.00001 -0.00006 -0.00004 -0.00001 -0.00003 0.00031 0.00018 -0.00001 -0.00001 -0.00001 -0.00005 0.00013 -0.00026 -0.00022 0.00046 0.00004 -0.00031 -0.00005 -0.00005 -0.00017 -0.00002 -0.00043 0.00028 -0.00030 -0.00003 0.00007 -0.00002 -0.00027 0.00017 -0.00003 0.00000 0.00007 0.00001 -0.00003 0.00023 -0.00001 0.00000 -0.00008 -0.00028 0.00009 0.00015 0.00066 0.00024 0.00075 -0.00014 -0.00018 0.00013 0.00009 0.00021 0.00005 0.00004 -0.00012 0.00010 -0.00017 0.00015 -0.00012 0.00024 0.00042 0.00039 0.00057 -0.00013 -0.00006 0.00024 0.00031 1.85583 1.82359 3.36841 3.38826 3.32047 1.86489 1.85990 3.34706 1.86509 1.84781 1.85263 1.82374 1.86158 3.47079 3.36422 1.82369 1.82323 1.82368 1.83883 1.80840 1.95738 1.69906 1.83835 1.81143 1.92538 1.72723 1.83990 1.63232 1.83384 1.92335 1.96479 2.12013 1.85934 1.73464 1.83860 1.94395 3.00818 2.96002 3.02869 3.00432 2.97280 3.04003 3.06083 3.17015 3.06054 3.17704 3.14207 3.26521 -0.11650 -2.04911 -2.07149 2.27909 -2.51131 -0.24840 1.71719 -2.30309 -1.53513 0.31980 0.20732 2.06225 0.02034 2.01715 1.86421 -2.42217 0.53009 -1.90272 -1.36855 2.48183 -0.15491 -2.06318 -2.12444 2.25047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.000858 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.343390e-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 6 6 7 7 9 9 11 12 13 15 17 2 3 5 15 9 15 13 7 17 8 11 10 12 13 17 14 16 18 0.9821 0.965 1.7826 1.7931 1.7573 0.9869 0.9842 1.7714 0.987 0.9779 0.9804 0.9651 0.9851 1.8365 1.7802 0.9651 0.9648 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 5 5 11 2 2 4 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 10 12 12 11 14 14 4 16 16 12 18 18 105.3598 103.6064 112.1646 97.3617 105.3035 103.7852 110.3336 98.966 105.4212 93.535 105.0727 110.2245 112.5579 121.4917 106.534 99.3832 105.3451 111.3959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 7 7 9 1 9 1 7 7 2 4 5 6 11 12 2 4 5 6 11 15 15 13 17 13 17 15 15 13 17 13 11 6 6 4 2 1 11 6 6 4 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.3459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5982 173.5309 172.1309 170.3279 174.1823 175.3594 181.6369 175.3557 182.0353 180.0436 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 5 5 6 6 8 8 8 8 11 11 10 10 12 12 4 4 10 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 11 14 11 14 4 16 4 16 5 14 5 14 12 18 12 18 2 16 2 16 6 18 6 -6.6835 -117.443 -118.7013 130.5392 -143.8793 -14.222 98.3803 -131.9625 -87.9682 18.3202 11.8763 118.1647 1.1597 115.584 106.8024 -138.7734 30.3581 -109.042 -78.4342 142.1657 -8.8684 -118.2085 -121.7355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0142259708 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8903,.2837,1.7192;-1.0026,-.134,1.7177;-2.4593,-.3507,2.1657;1.1984,-.1,1.2761;-2.2929,.1099,.0167;.9719,-.0111,-1.735;-.0277,-1.3676,-1.2708;.2391,-1.3939,-.3362;2.1371,1.2224,.7313;1.6119,1.9856,.9928;-.914,-.9496,-1.2373;1.9677,1.1234,-.2342;-2.4358,-.0418,-.9441;-2.224,.8025,-1.354;.5777,-.8449,1.4644;.985,-1.3653,2.1636;1.5483,.7737,-1.8844;2.3447,.4188,-2.2905; 0.000000 0.981087 0.000000 0.962075 1.539353 0.000000 3.143855 2.245133 3.772668 0.000000 1.758112 2.148903 2.204160 3.717395 0.000000 4.495627 3.979300 5.206122 3.020912 3.706915 0.000000 3.890592 3.376919 4.330886 3.097878 2.995280 1.747770 0.000000 3.402044 2.710705 3.824859 2.278989 2.965973 2.098924 0.972292 0.000000 4.251705 3.559556 5.065454 1.710765 4.623028 2.993635 3.924646 3.403909 0.000000 3.960983 3.442917 4.838228 2.144982 4.440436 3.440473 4.365285 3.882158 0.962609 0.000000 3.348973 3.066825 3.785155 3.391375 2.143914 2.164475 0.980514 1.529429 4.231105 4.468625 0.000000 4.405178 3.770166 5.247031 2.090436 4.386604 2.128616 3.355788 3.055342 0.985307 1.541255 3.688883 0.000000 2.738037 3.024543 3.125209 4.259137 0.983121 3.498392 2.768343 3.058299 5.031546 4.923950 1.796133 4.610044 0.000000 3.134515 3.435722 3.711285 4.409601 1.537235 3.319702 3.088685 3.453534 4.852163 4.649789 2.190777 4.350496 0.962127 0.000000 2.725834 1.751321 3.155929 0.987641 3.353790 3.329619 2.849739 1.912632 2.691179 3.050119 3.087966 2.948143 3.940481 4.301946 0.000000 3.344323 2.380265 3.590690 1.560100 4.186890 4.127047 3.580568 2.608836 3.174029 3.604411 3.917300 3.592878 4.807452 5.231659 0.962059 0.000000 5.005025 4.506255 5.807627 3.297688 4.336915 0.985159 2.728651 2.968033 2.718454 3.122605 3.074316 1.738153 4.173991 3.809452 3.843971 4.612865 0.000000 5.833674 5.251289 6.597621 3.782057 5.188959 1.542121 3.139966 3.396830 3.133726 3.711005 3.687949 2.206068 4.987826 4.679429 4.337982 4.987001 0.961872 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:-2.1812,1.2256,-.5887;-1.4276,1.3949,.0162;-2.9638,1.4407,-.072;.7719,1.518,.4492;-2.142,-.5319,-.6121;1.3784,-1.4243,.131;.0405,-1.3825,1.2548;.0378,-.4206,1.3962;2.0671,1.3796,-.66;1.6552,1.5901,-1.5042;-.7203,-1.5207,.6518;2.1448,.3974,-.6596;-2.0512,-1.5091,-.5542;-1.5731,-1.7529,-1.3528;-.0127,1.4591,1.0462;.0808,2.1718,1.6856;2.1189,-1.3343,-.5125;2.9068,-1.5694,-.0134; 1.7864309 1.2783572 0.9556095 -19.12704 -19.12380 -19.12327 -19.12249 -19.12139 -19.11422 -1.02901 -1.01956 -1.01528 -1.00629 -1.00450 -0.99327 -0.54291 -0.53423 -0.52986 -0.52933 -0.52772 -0.52091 -0.43741 -0.41867 -0.40575 -0.40298 -0.39130 -0.37500 -0.32935 -0.32526 -0.32307 -0.32200 -0.32065 -0.31549 0.00909 0.04868 0.05322 0.06983 0.08298 0.10347 0.11458 0.11919 0.12223 0.14701 0.15003 0.15752 0.16156 0.16754 0.17757 0.18979 0.19172 0.20056 0.21133 0.22292 0.23041 0.23946 0.24397 0.25493 0.25744 0.27635 0.28014 0.28295 0.29121 0.30003 0.36426 0.36910 0.37159 0.39434 0.45556 0.47933 0.50324 0.51127 0.52057 0.53582 0.54364 0.55727 0.57815 0.60216 0.62023 0.62847 0.64356 0.66695 0.92427 0.93672 0.94850 0.95946 0.97952 0.98311 0.99382 1.00644 1.00679 1.02711 1.05405 1.07270 1.07614 1.09450 1.10017 1.10047 1.11164 1.12670 1.17967 1.20982 1.26613 1.27765 1.28774 1.29378 1.30774 1.32010 1.35662 1.37573 1.38664 1.39762 1.40984 1.42370 1.43046 1.46844 1.48927 1.55012 1.56731 1.59103 1.60226 1.61933 1.62011 1.68540 1.69593 1.73675 1.76207 1.77092 1.79665 1.84184 2.01337 2.02600 2.03273 2.03996 2.06456 2.22863 2.29185 2.31059 2.32374 2.37766 2.38293 2.44751 2.55103 2.62535 2.62890 2.63415 2.64357 2.70961 2.71905 2.75868 2.76783 2.78444 2.79510 2.83842 3.06872 3.07978 3.08759 3.09128 3.09932 3.11628 3.13043 3.14127 3.14842 3.15570 3.18360 3.20228 3.28587 3.30453 3.32038 3.33205 3.35057 3.38670 3.66315 3.69679 3.70794 3.72539 3.74718 3.75494 3.88925 3.90387 3.91862 3.93077 3.94327 3.95391 4.99864 5.00383 5.01034 5.01555 5.03465 5.05251 5.36938 5.38686 5.41140 5.42317 5.43630 5.48980 5.66047 5.66409 5.66694 5.67373 5.69025 5.72632 49.87708 49.88608 49.90358 49.91777 49.93337 49.96882 1-A. 0.4832 3.8888 0.3171 3.9315 -41.8248 -42.6388 -39.6434 -8.5585 -0.2419 7.8737 -0.4558 -1.2698 1.7256 -8.5585 -0.2419 7.8737 0.8937 23.0173 -7.6305 2.5906 1.8215 19.0663 2.4942 16.6807 5.1612 -14.0227 -699.5100 -504.1851 -197.6351 -154.9003 -1.7384 -26.3393 45.0057 -3.3751 32.7892 -237.7105 -171.5076 -105.2204 1.5299 2.0247 24.7436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9433,.3109,1.5905;-1.06,-.1136,1.653;-2.4937,-.1478,2.237;1.2759,-.1261,1.352;-2.4522,-.0244,-.0847;1.0027,.0814,-1.6992;-.0051,-1.292,-1.2136;.2101,-1.2743,-.2599;2.396,1.1037,.7855;2.1424,1.9706,1.1255;-.9276,-.9622,-1.2511;2.1455,1.1124,-.1672;-2.6162,-.2777,-1.0215;-2.7047,.5582,-1.4956;.5838,-.8137,1.5005;.9368,-1.42,2.1628;1.5658,.8807,-1.8343;2.2788,.5949,-2.4185; 0.000000 0.982061 0.000000 0.965008 1.548462 0.000000 3.257462 2.355194 3.872126 0.000000 1.782596 2.228399 2.325266 3.996570 0.000000 4.421997 3.940842 5.269804 3.070437 3.814976 0.000000 3.766852 3.273972 4.405524 3.095536 2.978163 1.771391 0.000000 3.251789 2.572834 3.848861 2.247722 2.946287 2.130238 0.977851 0.000000 4.484033 3.765426 5.251914 1.757279 5.053205 3.026577 3.937127 3.394955 0.000000 4.434378 3.857097 5.216924 2.279921 5.153105 3.584231 4.552718 4.022670 0.965085 0.000000 3.275245 3.028439 3.909271 3.511414 2.136424 2.239578 0.980392 1.540855 4.411514 4.865532 0.000000 4.522211 3.884767 5.374975 2.144314 4.736848 2.171635 3.391334 3.074184 0.985121 1.551604 3.862924 0.000000 2.760766 3.098682 3.263336 4.561195 0.984215 3.699257 2.807792 3.092145 5.504147 5.684025 1.836500 5.033458 0.000000 3.188255 3.615282 3.804604 4.941819 1.547260 3.743409 3.284915 3.658016 5.614069 5.688461 2.351481 5.059206 0.965059 0.000000 2.767530 1.793147 3.233699 0.986856 3.514642 3.348870 2.818093 1.857570 2.733485 3.212800 3.142814 2.988336 4.109451 4.655388 0.000000 3.408643 2.440025 3.659577 1.564185 4.299284 4.144130 3.507601 2.533472 3.224206 3.745068 3.916616 3.647342 4.905952 5.527885 0.964816 0.000000 4.936396 4.477144 5.840596 3.354117 4.474874 0.986958 2.751992 2.993413 2.757241 3.206371 3.154812 1.780172 4.414899 4.295966 3.867319 4.654628 0.000000 5.829183 5.312895 6.708345 3.967638 5.311565 1.552268 3.198204 3.526054 3.246220 3.804046 3.750751 2.313833 5.164708 5.068352 4.496184 5.181590 0.965060 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.959,1.4502,-.7077;-1.2013,1.5633,-.0932;-2.6521,2.0294,-.3683;1.0902,1.4484,.4384;-2.3811,-.2736,-.5401;1.1383,-1.6023,.0944;-.1886,-1.2609,1.2171;-.0592,-.2933,1.2735;2.5013,1.029,-.5211;2.4184,1.3867,-1.4136;-1.0075,-1.3565,.6866;2.3434,.0608,-.6113;-2.5147,-1.231,-.3552;-2.3729,-1.6722,-1.2016;.252,1.5102,.9557;.4018,2.1703,1.6433;1.8749,-1.6559,-.5603;2.5547,-2.1939,-.1364; 1.8361277 1.1777802 0.8861027 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= 3.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 1.90108556e-01 1.52997558e+00 1.24744095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001374913 0.002769237 -0.000942733 0.002661222 -0.001523783 0.000070448 -0.002286942 -0.001530812 0.002221498 0.001141399 0.000574346 -0.000036679 0.000158288 0.000365350 0.002081511 -0.001073544 -0.002103938 -0.000035239 0.000750156 -0.001314453 -0.002372340 0.000947741 -0.000027602 0.003723921 0.001567242 -0.000618749 0.001217803 -0.000694774 0.003014074 0.001289570 -0.001884419 0.000375659 -0.000163689 -0.000160363 0.000054228 -0.001902778 -0.001142928 -0.002203973 -0.001577772 -0.000261180 0.003004738 -0.002086018 -0.001420737 -0.001166610 -0.001744135 0.000924509 -0.001686110 0.002160146 -0.000786020 0.002679396 0.000292568 0.002935264 -0.000660999 -0.002196080 0.003723921 0.001657314 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877613337386 -458.877613902199 -0.000000564813 -458.877613896187 0.000000006013 -458.877613912784 -0.000000016597 -458.877613912867 -0.000000000083 -458.877613912882 -0.000000000014 -458.877613913 6 4.572901466983e+02 -1.661370654054e+03 4.571633367813e+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) PT6580.600S Fri Sep 30 02:47:59 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 -0.740231 0.425654 0.316623 0.441299 0.421419 0.425207 -0.762080 0.363723 -0.727542 0.309211 0.401400 0.427838 -0.725986 0.306216 -0.787894 0.343180 -0.758108 0.320069 -0.00000 -19.12946 -19.12445 -19.12444 -19.12249 -19.12162 -19.11353 -1.02648 -1.01694 -1.01294 -1.00591 -1.00344 -0.99233 -0.54383 -0.53567 -0.53102 -0.52927 -0.52611 -0.51957 -0.43646 -0.41705 -0.40424 -0.40074 -0.38795 -0.37141 -0.33054 -0.32511 -0.32315 -0.32243 -0.32110 -0.31545 0.00996 0.04542 0.05327 0.07306 0.08051 0.10353 0.11097 0.12105 0.12241 0.14624 0.14954 0.15390 0.16099 0.16402 0.17365 0.18433 0.19299 0.20114 0.21490 0.22272 0.23043 0.23277 0.24619 0.25082 0.25943 0.27015 0.27530 0.28297 0.28527 0.29213 0.34510 0.35013 0.36013 0.36765 0.44944 0.46498 0.49547 0.50334 0.51787 0.52386 0.54089 0.55482 0.57183 0.60203 0.61067 0.61751 0.62976 0.65738 0.92810 0.94081 0.95175 0.96104 0.97753 0.99061 0.99993 1.00857 1.00992 1.03665 1.04562 1.06807 1.07536 1.08202 1.09373 1.09526 1.10201 1.10835 1.19705 1.24376 1.26081 1.27448 1.28347 1.29610 1.30915 1.31575 1.33790 1.34652 1.36699 1.38856 1.39775 1.40419 1.42288 1.45611 1.45974 1.54528 1.55396 1.58934 1.60176 1.60552 1.63136 1.65793 1.68879 1.73886 1.76834 1.77325 1.79115 1.82738 2.01410 2.02018 2.03259 2.03564 2.05521 2.21425 2.27592 2.29257 2.30093 2.34050 2.35996 2.42414 2.53938 2.57012 2.58290 2.58914 2.59605 2.68888 2.70464 2.72566 2.73605 2.74530 2.78903 2.80925 3.06607 3.07299 3.08487 3.09152 3.09880 3.11408 3.12523 3.13200 3.14906 3.15328 3.17671 3.20419 3.28754 3.30508 3.31134 3.32174 3.34083 3.37336 3.67108 3.68369 3.70460 3.72121 3.73070 3.74229 3.88630 3.90053 3.90387 3.91531 3.93285 3.93555 4.98770 4.99361 5.00021 5.00707 5.02413 5.03340 5.34807 5.37089 5.39995 5.41526 5.42474 5.47834 5.64410 5.64814 5.65147 5.66542 5.68164 5.73458 49.86469 49.87772 49.89133 49.90491 49.91569 49.95179 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 -0.731902 0.413062 0.321423 0.435281 0.412734 0.411919 -0.789364 0.384639 -0.731509 0.316832 0.411444 0.417393 -0.726981 0.310444 -0.777096 0.344701 -0.744463 0.321443 0.00000 3.39979639e-01 1.53664353e+00 -2.43238644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8641 3.9058 -0.6183 4.0477 -42.4340 -33.6916 -40.3096 -7.9066 1.5111 7.1902 -3.6223 5.1202 -1.4978 -7.9066 1.5111 7.1902 2.0672 19.8217 -5.5531 2.8729 4.8273 -7.1647 5.6360 15.9970 4.9231 -19.0850 -926.9035 -444.3666 -187.0473 -152.8422 6.2891 -40.4067 36.4573 -1.5772 31.8177 -170.0609 -156.7420 -106.1453 -0.0406 15.0852 36.0697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776139 7.097E-9 1.084E-5 -2.7936564,-2.2596637,5.0533201,-2.0508876,-3.8997655,-6.103144 C01 [X(H12O6)] 0.3971859 0.3822212 1.4940465 0.000010536 0.000015013 0.000000388 0.000023852 -0.000015732 0.000012548 -0.000005372 -0.000004843 0.000003961 0.000016855 0.000002980 -0.000006620 0.000005093 0.000001812 0.000016152 -0.000000777 -0.000006645 -0.000014309 -0.000001262 0.000022694 -0.000012335 -0.000001560 0.000000959 0.000004975 0.000005324 -0.000017506 -0.000000110 0.000002903 -0.000003473 0.000002047 -0.000019259 0.000001245 0.000009258 0.000007329 0.000003451 -0.000016187 -0.000032634 -0.000004468 0.000007145 0.000009426 0.000012531 -0.000001296 -0.000001060 0.000002991 -0.000015865 -0.000010531 -0.000009760 0.000003826 -0.000013307 0.000000413 0.000012097 0.000004444 -0.000001663 -0.000005674 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9433,.3109,1.5905;-1.06,-.1136,1.653;-2.4937,-.1478,2.237;1.2759,-.1261,1.352;-2.4522,-.0244,-.0847;1.0027,.0814,-1.6992;-.0051,-1.292,-1.2136;.2101,-1.2743,-.2599;2.396,1.1037,.7855;2.1424,1.9706,1.1255;-.9276,-.9622,-1.2511;2.1455,1.1124,-.1672;-2.6162,-.2777,-1.0215;-2.7047,.5582,-1.4956;.5838,-.8137,1.5005;.9368,-1.42,2.1628;1.5658,.8807,-1.8343;2.2788,.5949,-2.4185; Gaussian 16 GINC-CIBELES2-216 LAMSABHI Optimization 6Agua-solo CONF11 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9433,.3109,1.5905;-1.06,-.1136,1.653;-2.4937,-.1478,2.237;1.2759,-.1261,1.352;-2.4522,-.0244,-.0847;1.0027,.0814,-1.6992;-.0051,-1.292,-1.2136;.2101,-1.2743,-.2599;2.396,1.1037,.7855;2.1424,1.9706,1.1255;-.9276,-.9622,-1.2511;2.1455,1.1124,-.1672;-2.6162,-.2777,-1.0215;-2.7047,.5582,-1.4956;.5838,-.8137,1.5005;.9368,-1.42,2.1628;1.5658,.8807,-1.8343;2.2788,.5949,-2.4185; Optimization 6Agua-solo CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF11/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 6 6 7 7 9 9 11 12 13 15 17 2 3 5 15 9 15 13 7 17 8 11 10 12 13 17 14 16 18 0.9821 0.965 1.7826 1.7931 1.7573 0.9869 0.9842 1.7714 0.987 0.9779 0.9804 0.9651 0.9851 1.8365 1.7802 0.9651 0.9648 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 10 5 5 11 2 2 4 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 10 12 12 11 14 14 4 16 16 12 18 18 105.3598 103.6064 112.1646 97.3617 105.3035 103.7852 110.3336 98.966 105.4212 93.535 105.0727 110.2245 112.5579 121.4917 106.534 99.3832 105.3451 111.3959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 1 7 7 9 1 9 1 7 7 9 2 4 5 6 11 12 2 4 5 6 11 12 15 15 13 17 13 17 15 15 13 17 13 17 11 6 6 4 2 1 11 6 6 4 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.3459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5982 173.5309 172.1309 170.3279 174.1823 175.3594 181.6369 175.3557 182.0353 180.0436 187.0777 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 5 5 6 6 8 8 8 8 11 11 10 10 12 12 4 4 10 10 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 11 14 11 14 4 16 4 16 5 14 5 14 12 18 12 18 2 16 2 16 6 18 6 18 -6.6835 -117.443 -118.7013 130.5392 -143.8793 -14.222 98.3803 -131.9625 -87.9682 18.3202 11.8763 118.1647 1.1597 115.584 106.8024 -138.7734 30.3581 -109.042 -78.4342 142.1657 -8.8684 -118.2085 -121.7355 128.9244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00072 0.00110 0.00206 0.00245 0.00329 0.00380 0.00550 0.00661 0.00704 0.00817 0.00943 0.01049 0.01161 0.01197 0.01261 0.01297 0.01487 0.01584 0.01637 0.01764 0.01823 0.01961 0.02026 0.02055 0.02144 0.02332 0.03210 0.04907 0.06062 0.06292 0.06388 0.07222 0.08096 0.08788 0.19375 0.42828 0.44509 0.44828 0.45408 0.45831 0.46942 0.47745 0.52673 0.52686 0.52723 0.52734 0.52854 Angle between quadratic step and forces= 46.72 degrees. 1 2 3 0.00221964 0.00000245 0.00000000 0.00000152 0.00000068 0.00000068 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 1.85583 1.82360 3.36862 3.38856 3.32078 1.86489 1.85990 3.34744 1.86508 1.84787 1.85267 1.82375 1.86161 3.47048 3.36404 1.82370 1.82324 1.82370 1.83888 1.80827 1.95764 1.69928 1.83789 1.81139 1.92568 1.72728 1.83995 1.63249 1.83386 1.92378 1.96451 2.12043 1.85937 1.73456 1.83862 1.94423 3.00800 2.96005 3.02869 3.00425 2.97278 3.04005 3.06060 3.17016 3.06053 3.17712 3.14235 3.26512 -0.11665 -2.04977 -2.07173 2.27834 -2.51117 -0.24822 1.71706 -2.30318 -1.53534 0.31975 0.20728 2.06236 0.02024 2.01732 1.86405 -2.42205 0.52985 -1.90314 -1.36894 2.48126 -0.15478 -2.06313 -2.12468 2.25016 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 -0.00017 -0.00099 -0.00034 0.00005 0.00006 -0.00030 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00075 -0.00028 0.00002 0.00000 0.00002 0.00004 0.00062 -0.00181 -0.00013 0.00288 0.00008 -0.00050 -0.00012 -0.00000 -0.00157 -0.00006 -0.00294 0.00198 -0.00241 0.00020 0.00079 0.00003 -0.00070 0.00016 -0.00045 0.00060 -0.00059 0.00019 -0.00017 0.00036 0.00012 0.00018 -0.00037 -0.00013 0.00012 -0.00115 0.00237 -0.00089 0.00262 -0.00018 0.00001 0.00158 0.00177 0.00123 0.00020 0.00166 0.00063 0.00035 -0.00025 0.00081 0.00021 0.00088 0.00199 0.00113 0.00224 -0.00010 -0.00029 0.00052 0.00033 0.00010 0.00002 -0.00017 -0.00099 -0.00035 0.00005 0.00006 -0.00030 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00075 -0.00028 0.00002 0.00000 0.00002 0.00004 0.00063 -0.00181 -0.00013 0.00288 0.00008 -0.00050 -0.00012 -0.00000 -0.00157 -0.00006 -0.00294 0.00198 -0.00241 0.00020 0.00079 0.00003 -0.00070 0.00016 -0.00045 0.00060 -0.00059 0.00019 -0.00017 0.00036 0.00012 0.00018 -0.00037 -0.00013 0.00012 -0.00115 0.00237 -0.00089 0.00262 -0.00018 0.00001 0.00158 0.00177 0.00123 0.00020 0.00166 0.00064 0.00035 -0.00025 0.00081 0.00021 0.00088 0.00199 0.00113 0.00223 -0.00010 -0.00029 0.00052 0.00033 1.85592 1.82362 3.36845 3.38756 3.32043 1.86494 1.85995 3.34714 1.86509 1.84789 1.85267 1.82376 1.86166 3.47123 3.36375 1.82372 1.82324 1.82371 1.83891 1.80890 1.95583 1.69915 1.84078 1.81147 1.92518 1.72716 1.83994 1.63092 1.83381 1.92084 1.96648 2.11802 1.85957 1.73535 1.83865 1.94353 3.00816 2.95960 3.02929 3.00366 2.97297 3.03988 3.06096 3.17029 3.06071 3.17675 3.14222 3.26524 -0.11779 -2.04740 -2.07262 2.28096 -2.51135 -0.24821 1.71864 -2.30141 -1.53411 0.31995 0.20894 2.06300 0.02059 2.01707 1.86486 -2.42184 0.53073 -1.90115 -1.36781 2.48349 -0.15488 -2.06341 -2.12416 2.25049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.006858 0.002219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.033711e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0452387251 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) -0.0136324470 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982061 0.000000 0.965008 1.548462 0.000000 3.257462 2.355194 3.872126 0.000000 1.782596 2.228399 2.325266 3.996570 0.000000 4.421997 3.940842 5.269804 3.070437 3.814976 0.000000 3.766852 3.273972 4.405524 3.095536 2.978163 1.771391 0.000000 3.251789 2.572834 3.848861 2.247722 2.946287 2.130238 0.977851 0.000000 4.484033 3.765426 5.251914 1.757279 5.053205 3.026577 3.937127 3.394955 0.000000 4.434378 3.857097 5.216924 2.279921 5.153105 3.584231 4.552718 4.022670 0.965085 0.000000 3.275245 3.028439 3.909271 3.511414 2.136424 2.239578 0.980392 1.540855 4.411514 4.865532 0.000000 4.522211 3.884767 5.374975 2.144314 4.736848 2.171635 3.391334 3.074184 0.985121 1.551604 3.862924 0.000000 2.760766 3.098682 3.263336 4.561195 0.984215 3.699257 2.807792 3.092145 5.504147 5.684025 1.836500 5.033458 0.000000 3.188255 3.615282 3.804604 4.941819 1.547260 3.743409 3.284915 3.658016 5.614069 5.688461 2.351481 5.059206 0.965059 0.000000 2.767530 1.793147 3.233699 0.986856 3.514642 3.348870 2.818093 1.857570 2.733485 3.212800 3.142814 2.988336 4.109451 4.655388 0.000000 3.408643 2.440025 3.659577 1.564185 4.299284 4.144130 3.507601 2.533472 3.224206 3.745068 3.916616 3.647342 4.905952 5.527885 0.964816 0.000000 4.936396 4.477144 5.840596 3.354117 4.474874 0.986958 2.751992 2.993413 2.757241 3.206371 3.154812 1.780172 4.414899 4.295966 3.867319 4.654628 0.000000 5.829183 5.312895 6.708345 3.967638 5.311565 1.552268 3.198204 3.526054 3.246220 3.804046 3.750751 2.313833 5.164708 5.068352 4.496184 5.181590 0.965060 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.959,1.4502,-.7077;-1.2013,1.5633,-.0932;-2.6521,2.0294,-.3683;1.0902,1.4484,.4384;-2.3811,-.2736,-.5401;1.1383,-1.6023,.0944;-.1886,-1.2609,1.2171;-.0592,-.2933,1.2735;2.5013,1.029,-.5211;2.4184,1.3867,-1.4136;-1.0075,-1.3565,.6866;2.3434,.0608,-.6113;-2.5147,-1.231,-.3552;-2.3729,-1.6722,-1.2016;.252,1.5102,.9557;.4018,2.1703,1.6433;1.8749,-1.6559,-.5603;2.5547,-2.1939,-.1364; 1.8361277 1.1777802 0.8861027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.53D-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 -458.877613912893 -458.877613913 1 4.572901513155e+02 -1.661370669582e+03 4.571633476920e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 2.52D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.18D+00 2.00D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.03D-02 1.04D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.32D-05 5.90D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.57D-08 2.14D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.48D-11 9.55D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.66D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.432 0.276 65.917 -0.374 0.881 60.949 60.120 -0.106 61.289 -0.152 1.349 57.318 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1415.800S Fri Sep 30 02:51:12 2022 -19.12946 -19.12445 -19.12444 -19.12249 -19.12162 -19.11353 -1.02648 -1.01694 -1.01294 -1.00591 -1.00344 -0.99233 -0.54383 -0.53567 -0.53102 -0.52927 -0.52611 -0.51957 -0.43646 -0.41705 -0.40424 -0.40074 -0.38795 -0.37141 -0.33054 -0.32511 -0.32315 -0.32243 -0.32110 -0.31545 0.00996 0.04542 0.05327 0.07306 0.08051 0.10353 0.11097 0.12105 0.12241 0.14624 0.14954 0.15390 0.16099 0.16402 0.17365 0.18433 0.19299 0.20114 0.21490 0.22272 0.23043 0.23277 0.24619 0.25082 0.25943 0.27015 0.27530 0.28297 0.28527 0.29213 0.34510 0.35013 0.36013 0.36765 0.44944 0.46498 0.49547 0.50334 0.51787 0.52386 0.54089 0.55482 0.57183 0.60203 0.61067 0.61751 0.62976 0.65738 0.92810 0.94081 0.95175 0.96104 0.97753 0.99061 0.99993 1.00857 1.00992 1.03665 1.04562 1.06807 1.07536 1.08202 1.09373 1.09526 1.10201 1.10835 1.19705 1.24376 1.26081 1.27448 1.28347 1.29610 1.30915 1.31575 1.33790 1.34652 1.36699 1.38856 1.39775 1.40419 1.42288 1.45611 1.45974 1.54528 1.55396 1.58934 1.60176 1.60552 1.63136 1.65793 1.68879 1.73886 1.76834 1.77325 1.79115 1.82738 2.01410 2.02018 2.03259 2.03564 2.05521 2.21425 2.27592 2.29257 2.30093 2.34050 2.35996 2.42414 2.53938 2.57012 2.58290 2.58914 2.59605 2.68888 2.70464 2.72566 2.73605 2.74530 2.78903 2.80925 3.06607 3.07299 3.08487 3.09152 3.09880 3.11408 3.12523 3.13200 3.14906 3.15328 3.17671 3.20419 3.28754 3.30508 3.31134 3.32174 3.34083 3.37336 3.67108 3.68369 3.70460 3.72121 3.73070 3.74229 3.88630 3.90053 3.90387 3.91531 3.93285 3.93555 4.98770 4.99361 5.00021 5.00707 5.02413 5.03340 5.34807 5.37089 5.39995 5.41526 5.42474 5.47834 5.64410 5.64814 5.65147 5.66542 5.68164 5.73458 49.86469 49.87772 49.89133 49.90491 49.91569 49.95179 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 -0.731902 0.413062 0.321423 0.435281 0.412734 0.411919 -0.789364 0.384639 -0.731510 0.316832 0.411444 0.417393 -0.726982 0.310444 -0.777096 0.344701 -0.744463 0.321443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.002584 0.006719 0.002715 -0.003803 0.002886 -0.011100 -0.00000 3.39979550e-01 1.53664352e+00 -2.43238683e-01 6.54321592e+01 2.75925165e-01 6.59169036e+01 -3.74014210e-01 8.80975937e-01 6.09493590e+01 -13.4828 -0.0012 -0.0008 0.0007 4.3154 17.6176 31.8119 34.5950 53.3341 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 30.5864 33.7531 53.0069 69.6446 90.5124 173.6244 186.4618 193.9660 213.1056 213.6976 224.4435 230.2548 237.5548 245.8855 255.1928 260.2498 280.2409 391.5139 416.4770 427.4692 458.0403 480.4696 541.9953 624.2505 654.6277 729.2076 735.4329 788.4565 805.6273 884.4429 1599.0367 1605.3811 1612.0316 1618.0422 1619.0716 1664.2650 3315.6139 3348.2946 3394.0893 3409.6328 3467.6090 3497.0200 3557.5634 3828.2133 3829.6877 3830.2307 3831.6014 3835.2335 5.1180 5.4074 5.1228 7.2346 7.5293 2.3125 6.1432 5.7126 4.3514 1.2868 5.2233 1.1419 2.0068 2.6050 2.6300 1.3162 1.1105 1.0542 1.0749 1.0693 1.0555 1.0876 1.0514 1.0465 1.0403 1.0657 1.0393 1.0376 1.0386 1.0304 1.0787 1.0766 1.0732 1.0699 1.0694 1.0692 1.0658 1.0656 1.0651 1.0648 1.0622 1.0615 1.0724 1.0664 1.0671 1.0667 1.0674 1.0674 0.0028 0.0036 0.0085 0.0207 0.0363 0.0411 0.1258 0.1266 0.1164 0.0346 0.1550 0.0357 0.0667 0.0928 0.1009 0.0525 0.0514 0.0952 0.1098 0.1151 0.1305 0.1479 0.1820 0.2403 0.2627 0.3339 0.3312 0.3800 0.3972 0.4749 1.6250 1.6348 1.6431 1.6504 1.6517 1.7448 6.9033 7.0385 7.2290 7.2935 7.5251 7.6480 7.9968 9.2076 9.2214 9.2204 9.2326 9.2504 1.0204 3.9885 4.2757 0.0624 2.5713 16.2050 88.9406 31.6189 94.5221 125.0205 11.3379 174.6493 211.1889 77.7136 98.5965 192.6077 188.6647 102.9346 113.8463 60.2983 66.4575 249.3688 108.9703 134.3583 231.3478 391.8612 286.2574 248.1700 290.2864 50.7044 255.1703 130.8768 148.8933 36.8080 39.9182 122.1011 118.6972 2608.8872 1453.0672 352.1142 1167.1951 477.4227 925.8110 191.1471 56.8168 170.1457 75.5092 141.5975 -0.07 -0.10 -0.05 -0.03 -0.06 -0.11 -0.03 -0.02 -0.08 0.08 0.04 -0.01 -0.14 -0.07 0.11 -0.04 0.06 -0.15 0.02 0.05 -0.08 -0.00 0.06 -0.12 0.25 -0.01 0.26 0.53 0.09 0.28 -0.04 0.01 0.01 0.16 0.02 0.12 -0.16 -0.05 0.17 -0.24 -0.10 0.18 0.00 0.05 -0.14 -0.08 0.02 -0.09 -0.04 0.07 -0.16 -0.11 -0.09 -0.24 0.29 -0.12 -0.20 0.17 -0.07 -0.07 0.27 0.01 -0.46 -0.01 0.02 0.14 0.12 -0.05 -0.01 -0.13 0.06 -0.05 -0.00 -0.02 0.14 -0.00 -0.02 0.16 -0.08 0.07 0.01 -0.17 0.15 0.05 -0.01 -0.01 0.14 -0.15 0.08 -0.06 0.03 -0.02 0.08 0.05 -0.12 0.13 -0.00 -0.02 0.16 -0.05 0.05 0.11 -0.23 0.10 -0.17 -0.17 0.05 -0.32 -0.12 0.02 0.10 -0.08 0.04 0.04 -0.19 -0.17 0.29 0.01 0.03 -0.04 0.14 -0.07 -0.10 -0.12 0.02 0.02 0.02 0.11 0.16 0.01 0.12 0.09 0.05 -0.11 0.07 0.20 -0.05 0.08 0.07 0.06 0.09 -0.06 -0.08 -0.00 0.26 -0.10 -0.17 0.47 -0.04 -0.17 0.01 0.11 -0.06 0.03 0.14 -0.09 -0.23 -0.03 -0.11 -0.23 -0.14 -0.25 -0.07 0.17 -0.17 -0.13 0.18 -0.11 -0.11 0.15 -0.24 -0.22 -0.00 0.04 0.08 0.14 0.08 0.15 -0.17 -0.09 0.24 -0.05 -0.04 0.19 -0.05 0.03 -0.20 -0.11 0.17 -0.04 -0.06 0.18 0.20 -0.02 0.01 -0.09 -0.12 0.07 0.16 0.14 0.17 0.03 0.09 0.17 -0.23 0.07 0.01 -0.20 0.06 0.01 0.11 -0.21 -0.14 0.15 -0.15 -0.14 0.12 -0.19 0.12 0.05 -0.01 0.17 0.08 -0.08 -0.14 0.03 0.17 0.16 -0.05 -0.12 -0.03 0.02 -0.02 -0.10 0.04 0.24 -0.23 -0.04 0.25 -0.17 -0.15 -0.09 0.04 -0.18 -0.09 0.04 0.01 0.16 -0.17 -0.09 -0.10 0.03 -0.12 -0.12 -0.08 -0.08 -0.10 -0.08 0.06 0.33 0.19 0.20 0.27 0.21 0.06 -0.18 -0.04 0.02 -0.10 0.12 -0.11 0.05 -0.10 -0.19 0.08 -0.02 -0.13 0.11 -0.23 0.04 -0.06 0.12 -0.08 -0.06 -0.04 0.01 0.05 0.01 0.06 0.16 0.01 0.05 0.18 -0.10 0.05 -0.00 -0.03 -0.09 0.02 -0.01 0.05 0.08 0.05 0.04 0.00 -0.03 -0.03 -0.06 -0.01 0.03 -0.07 0.01 0.03 -0.12 0.11 0.21 -0.60 0.53 -0.01 -0.02 -0.00 -0.03 -0.04 0.00 0.04 0.02 0.02 0.08 -0.06 -0.01 0.05 -0.05 0.17 -0.01 -0.00 -0.06 -0.09 -0.01 -0.10 0.29 -0.14 -0.05 0.09 0.05 0.36 0.12 0.06 0.19 -0.04 0.07 0.04 0.09 0.15 0.05 0.12 -0.00 0.35 0.06 0.07 -0.08 -0.29 0.00 -0.20 -0.09 0.04 -0.18 -0.01 -0.03 -0.05 -0.10 0.15 -0.20 0.17 -0.13 -0.16 0.28 -0.04 -0.24 -0.14 0.07 -0.12 -0.22 0.15 -0.05 -0.19 0.09 -0.26 -0.04 0.20 0.21 -0.08 -0.06 -0.03 0.04 -0.13 -0.04 -0.09 -0.23 0.07 -0.06 -0.25 0.21 0.24 0.05 -0.14 0.02 0.00 -0.14 -0.07 -0.12 0.01 0.13 0.07 -0.07 -0.02 -0.06 0.00 -0.04 -0.07 0.01 0.00 0.26 0.23 0.04 0.40 0.08 0.04 -0.09 -0.04 0.02 -0.13 -0.07 -0.01 0.15 -0.09 0.01 0.03 -0.10 -0.14 -0.26 0.34 0.05 -0.10 0.01 -0.02 -0.15 -0.10 0.04 0.11 0.05 0.09 -0.05 0.01 0.02 -0.05 0.08 -0.08 -0.26 0.02 -0.09 -0.28 0.02 0.08 -0.08 0.04 -0.14 -0.27 0.06 -0.10 -0.12 -0.02 -0.18 -0.19 -0.00 0.08 0.05 0.05 0.14 0.23 -0.14 0.03 0.27 0.02 0.13 0.34 -0.06 -0.02 -0.03 0.06 -0.07 0.11 0.09 0.21 0.63 -0.61 -0.02 -0.02 -0.06 -0.11 0.03 0.10 0.03 -0.00 0.01 0.00 -0.04 0.03 0.02 -0.04 -0.00 -0.02 -0.05 0.00 0.10 -0.06 -0.01 0.01 -0.04 0.02 -0.03 -0.06 0.00 -0.00 -0.01 -0.02 0.10 0.12 -0.07 -0.01 0.04 -0.04 0.14 -0.16 0.11 0.02 0.06 -0.00 0.06 0.09 -0.04 -0.11 -0.30 -0.01 -0.15 -0.17 0.01 -0.23 -0.42 -0.05 -0.09 -0.03 0.10 0.09 0.33 -0.04 0.06 0.08 0.02 0.07 0.04 0.04 0.09 0.03 0.16 0.08 -0.15 -0.07 -0.03 -0.21 -0.08 0.08 0.14 0.00 0.04 -0.16 0.02 0.00 0.31 -0.07 -0.06 0.32 -0.08 -0.07 -0.03 0.12 -0.10 0.11 -0.01 0.05 0.12 -0.01 0.00 -0.03 -0.13 -0.01 -0.02 -0.01 -0.02 0.00 -0.00 -0.06 -0.11 0.03 0.01 0.02 -0.02 0.03 0.02 -0.01 0.00 -0.01 -0.05 -0.05 -0.00 0.01 -0.02 -0.00 -0.01 -0.01 -0.02 0.01 0.28 0.13 0.04 -0.05 0.01 0.00 -0.16 0.02 -0.15 0.02 0.02 0.01 0.02 -0.00 0.03 0.02 0.00 0.00 0.07 -0.09 0.08 -0.00 -0.04 -0.05 0.36 0.74 0.35 0.01 0.03 0.03 0.05 -0.07 0.00 0.19 0.32 -0.09 -0.10 0.06 0.04 -0.10 -0.02 0.02 -0.07 0.08 0.07 0.14 0.04 -0.05 0.05 0.04 0.09 0.08 -0.00 -0.05 0.24 0.01 -0.06 0.11 0.04 -0.01 -0.05 0.02 -0.07 -0.04 -0.04 -0.03 -0.00 0.02 -0.05 -0.09 -0.08 0.07 -0.40 0.45 -0.37 -0.09 -0.03 0.05 0.04 0.29 0.23 0.03 -0.02 -0.00 -0.04 0.09 0.06 -0.16 -0.30 0.08 -0.00 0.11 -0.05 0.09 0.02 -0.04 -0.09 -0.04 0.16 0.18 -0.12 -0.01 0.15 -0.10 -0.08 -0.01 0.06 0.00 0.23 0.05 -0.03 0.16 -0.16 0.04 -0.08 0.08 0.00 -0.07 0.04 -0.06 -0.26 0.04 -0.09 -0.01 0.10 -0.06 0.23 -0.47 0.42 -0.14 -0.03 0.10 -0.06 0.05 0.07 -0.14 -0.05 -0.06 -0.05 -0.08 -0.17 0.05 0.22 -0.14 0.24 -0.08 0.01 -0.12 0.06 0.00 -0.05 -0.03 0.04 0.06 -0.05 -0.02 0.11 -0.06 0.08 -0.06 0.07 0.09 -0.57 0.16 0.17 0.05 0.05 -0.02 -0.07 0.07 0.06 -0.00 0.04 -0.02 0.01 0.09 -0.04 0.23 -0.02 -0.00 0.09 0.35 -0.33 -0.06 -0.05 0.03 0.02 0.12 0.10 -0.03 -0.01 -0.03 -0.06 -0.01 -0.00 -0.05 -0.01 -0.04 -0.05 0.03 -0.16 -0.02 0.00 -0.02 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.03 -0.01 0.04 -0.09 0.03 -0.00 0.88 -0.05 -0.12 -0.01 0.05 -0.01 0.03 0.02 -0.05 0.00 0.01 0.00 0.05 -0.01 0.02 0.07 -0.03 0.05 0.14 0.13 -0.12 0.01 0.01 0.02 -0.13 -0.26 -0.09 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.04 -0.08 0.05 -0.00 0.01 0.00 0.01 0.02 0.06 -0.04 -0.00 -0.04 0.02 -0.02 -0.03 0.05 -0.03 0.01 0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.09 0.04 0.12 -0.00 -0.00 0.02 -0.07 0.01 0.01 0.95 -0.02 0.19 -0.01 0.01 -0.00 0.01 -0.03 0.03 -0.00 0.00 0.01 -0.03 0.01 0.05 0.03 0.01 0.02 -0.22 0.27 0.28 -0.31 -0.19 -0.32 -0.15 -0.26 -0.20 0.12 -0.03 -0.07 -0.11 0.18 -0.15 0.01 0.00 -0.00 -0.06 0.00 0.13 0.01 0.01 0.01 -0.12 0.09 0.05 -0.01 0.01 0.04 0.13 -0.00 -0.07 -0.01 0.00 -0.00 -0.05 -0.10 0.04 -0.02 -0.02 -0.00 0.33 0.14 -0.23 0.01 -0.00 -0.01 -0.16 -0.01 0.24 -0.01 -0.01 -0.01 0.11 -0.14 -0.13 0.16 0.11 0.16 0.03 0.06 0.05 -0.05 0.01 -0.00 -0.29 0.27 -0.41 0.02 -0.02 0.03 0.01 -0.02 0.07 -0.01 0.01 -0.00 0.02 -0.21 -0.09 -0.04 0.01 0.11 0.13 -0.03 0.17 0.01 0.00 -0.01 -0.07 0.02 -0.03 0.00 0.02 -0.00 -0.05 -0.09 0.11 0.03 0.00 -0.04 -0.36 -0.03 0.53 -0.01 -0.01 -0.01 0.11 -0.10 -0.13 0.14 0.07 0.15 0.01 -0.19 0.08 -0.06 0.02 0.08 -0.01 0.16 -0.02 0.01 -0.01 -0.00 -0.08 0.00 0.09 -0.00 -0.04 -0.01 0.04 0.59 0.24 0.02 -0.03 -0.01 -0.01 0.02 -0.57 0.00 -0.00 0.00 0.02 0.10 -0.05 -0.02 0.02 0.00 0.11 -0.03 0.03 0.02 0.01 0.02 -0.14 -0.17 0.06 0.01 0.00 -0.03 0.01 0.12 -0.04 -0.09 -0.15 0.02 -0.03 -0.05 -0.04 -0.06 0.09 0.58 0.01 0.03 0.01 -0.00 0.01 0.00 -0.18 0.04 -0.10 0.00 0.01 0.00 -0.01 -0.10 -0.04 0.04 -0.21 -0.01 0.05 -0.01 0.09 -0.00 -0.04 0.01 0.05 0.60 -0.32 0.00 -0.01 0.01 0.07 0.04 -0.05 -0.00 -0.01 -0.01 0.01 0.03 0.02 -0.01 -0.01 -0.01 0.12 -0.24 -0.13 0.23 0.12 0.25 -0.24 -0.32 -0.25 -0.15 0.01 -0.03 0.08 -0.03 0.11 -0.00 0.00 -0.01 0.04 -0.02 0.22 0.02 0.03 0.01 -0.05 -0.16 -0.06 0.04 0.16 -0.10 0.14 -0.01 0.15 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.05 0.01 0.02 0.56 -0.04 -0.06 -0.02 -0.01 -0.00 0.12 0.10 -0.09 0.02 0.01 -0.01 -0.09 -0.02 0.15 -0.11 -0.13 -0.04 0.02 0.12 0.01 -0.28 0.03 0.12 -0.05 -0.06 -0.06 -0.02 -0.01 0.00 0.49 -0.10 0.32 0.00 -0.01 0.00 -0.02 0.05 0.03 0.04 0.58 -0.21 -0.08 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.18 -0.11 0.00 -0.00 -0.02 -0.10 -0.05 0.05 0.01 0.01 0.00 -0.03 -0.02 0.03 0.00 -0.00 0.01 0.02 0.11 -0.03 -0.04 -0.02 -0.05 0.17 -0.07 0.23 0.02 -0.01 -0.03 0.22 0.41 0.22 -0.00 -0.01 -0.00 -0.31 0.00 0.47 -0.02 0.01 -0.00 0.06 -0.10 -0.05 0.21 0.00 -0.34 0.28 -0.04 0.03 -0.01 0.00 0.01 0.07 -0.04 0.04 0.02 0.00 -0.03 -0.17 -0.08 0.09 -0.01 -0.02 -0.02 0.03 0.04 -0.01 -0.02 -0.02 0.02 0.31 0.64 -0.51 0.01 0.02 0.01 0.01 -0.09 0.06 0.33 -0.04 0.06 -0.05 -0.11 -0.04 -0.01 0.00 -0.01 0.18 -0.03 0.09 0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.05 0.19 0.03 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 -0.03 -0.00 -0.01 -0.01 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.06 -0.09 0.09 -0.02 -0.01 -0.02 0.14 -0.22 0.24 -0.01 0.00 0.04 -0.01 -0.13 0.01 0.02 0.01 -0.05 -0.14 -0.00 0.40 -0.01 0.01 -0.01 0.07 -0.04 -0.03 -0.43 0.10 0.63 0.08 -0.01 0.02 0.02 -0.01 -0.01 -0.10 0.06 -0.06 0.00 0.01 -0.02 -0.06 -0.03 0.03 -0.00 -0.00 0.01 0.10 0.03 -0.11 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.02 -0.01 0.09 -0.20 0.19 -0.09 0.01 -0.02 0.02 -0.01 0.05 -0.01 -0.01 0.01 0.33 -0.02 -0.42 -0.03 0.00 -0.00 0.03 0.00 -0.01 -0.03 0.05 0.03 0.75 -0.11 -0.11 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.01 -0.07 0.05 -0.02 -0.03 0.00 0.00 0.06 0.11 0.00 -0.01 0.00 -0.01 -0.01 -0.09 0.02 0.05 0.07 0.02 -0.20 0.49 -0.39 0.39 -0.04 0.11 0.18 0.34 0.18 -0.01 -0.01 -0.02 0.11 -0.03 0.07 -0.00 -0.02 0.01 -0.11 0.05 0.05 -0.17 0.10 0.22 0.24 -0.05 -0.08 -0.01 -0.01 -0.00 -0.05 0.04 -0.04 0.01 -0.01 0.01 -0.03 -0.04 0.05 -0.01 -0.01 -0.01 0.03 0.02 -0.03 -0.02 0.01 -0.01 -0.12 -0.33 0.18 0.07 0.11 -0.00 0.09 -0.22 0.17 0.74 -0.07 0.19 -0.10 -0.20 -0.10 -0.01 0.01 0.01 0.09 -0.01 0.05 -0.00 0.01 -0.01 0.05 -0.01 -0.02 0.13 0.06 -0.22 -0.02 0.01 0.02 -0.03 -0.01 0.00 0.00 0.04 -0.02 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.02 -0.04 0.03 -0.00 0.00 -0.01 0.10 -0.29 0.21 0.05 -0.00 0.02 0.26 0.56 0.23 -0.02 -0.02 0.00 0.29 -0.04 -0.29 0.01 0.01 -0.00 0.05 -0.09 -0.05 -0.11 0.09 0.13 -0.42 0.07 0.11 0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.07 0.04 -0.05 0.01 -0.02 -0.02 -0.05 -0.06 0.03 0.00 -0.00 -0.00 -0.04 0.03 0.04 0.03 0.01 0.04 0.19 0.33 0.28 -0.01 0.01 0.04 0.12 -0.11 0.14 -0.00 0.01 -0.00 0.04 -0.01 0.04 -0.01 -0.02 -0.04 0.08 0.44 0.16 -0.00 -0.06 0.01 0.09 -0.07 0.55 0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.03 -0.02 -0.01 0.35 0.05 -0.13 -0.00 0.01 -0.02 -0.10 -0.01 0.14 0.00 -0.03 -0.04 -0.27 0.32 0.27 0.25 0.11 0.30 0.02 0.02 0.03 -0.11 0.13 0.55 -0.03 0.03 -0.04 -0.00 0.00 -0.00 0.04 -0.01 0.03 0.00 0.00 0.01 -0.01 -0.08 -0.03 0.01 -0.04 -0.00 -0.01 0.01 -0.11 0.01 0.02 -0.04 -0.08 -0.42 0.20 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 0.03 0.00 -0.04 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.18 -0.32 -0.28 -0.02 0.03 0.13 0.31 -0.33 0.37 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.02 0.11 0.04 -0.01 0.00 0.02 -0.00 -0.01 0.15 0.00 0.00 -0.01 -0.02 -0.10 0.05 0.03 0.02 0.01 -0.34 -0.05 0.13 -0.00 0.02 -0.05 -0.28 -0.05 0.38 0.00 0.03 0.03 0.30 -0.38 -0.29 -0.29 -0.14 -0.34 -0.01 -0.01 -0.02 -0.08 0.11 0.46 -0.09 0.10 -0.11 -0.00 0.00 -0.00 0.06 -0.01 0.03 -0.00 -0.00 -0.01 0.01 0.07 0.03 0.01 -0.07 -0.01 0.01 -0.01 0.09 0.01 0.01 -0.04 -0.06 -0.35 0.17 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 0.09 0.02 -0.11 -0.00 -0.01 -0.01 -0.07 0.11 0.08 0.08 0.04 0.09 -0.15 -0.29 -0.24 0.01 -0.01 -0.05 -0.21 0.25 -0.25 0.01 -0.01 0.01 -0.07 0.02 -0.07 -0.00 -0.02 -0.04 0.06 0.36 0.13 -0.00 0.11 -0.02 0.03 -0.06 0.48 -0.00 -0.00 0.00 0.01 0.04 -0.02 0.03 0.02 0.01 -0.30 -0.04 0.11 -0.00 -0.02 0.03 0.20 0.04 -0.26 0.00 0.00 0.00 0.02 -0.04 -0.02 -0.02 -0.01 -0.02 0.03 0.08 0.05 0.02 0.02 0.11 0.03 -0.04 0.04 0.04 -0.05 0.02 -0.56 0.10 -0.36 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.06 0.70 -0.04 0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.02 -0.06 0.02 -0.00 -0.01 0.00 0.07 0.01 -0.03 -0.00 0.00 -0.00 -0.03 -0.01 0.04 -0.00 -0.00 -0.00 0.08 0.01 0.06 -0.01 0.01 0.00 0.51 -0.03 -0.31 0.01 0.07 -0.01 -0.45 0.03 0.39 0.00 -0.01 0.00 0.02 0.12 0.01 0.01 0.03 0.00 -0.00 0.03 -0.05 -0.09 -0.02 -0.06 -0.07 -0.48 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 0.02 0.00 0.04 0.04 0.03 -0.00 -0.03 0.05 -0.03 0.01 -0.01 -0.00 -0.01 0.12 0.02 0.10 -0.01 0.01 0.00 0.58 -0.04 -0.36 -0.00 0.01 -0.00 0.53 -0.04 -0.45 -0.01 0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.11 0.02 0.07 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 -0.00 0.04 0.05 -0.03 0.00 0.03 -0.05 0.03 -0.01 -0.01 -0.00 -0.01 0.26 0.04 0.21 -0.04 0.03 0.01 0.01 -0.00 -0.01 0.10 0.82 -0.15 -0.04 0.00 0.03 0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.02 -0.19 -0.03 -0.12 0.05 0.32 0.02 -0.01 -0.05 0.01 0.01 -0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.02 0.01 -0.01 -0.00 0.30 -0.03 -0.19 -0.04 -0.31 0.06 -0.24 0.02 0.20 -0.00 -0.01 0.00 0.02 0.10 0.01 -0.01 -0.05 -0.01 0.00 -0.04 0.05 -0.01 -0.00 -0.01 0.12 0.79 0.06 0.00 0.02 -0.00 -0.00 0.02 0.02 -0.02 0.00 0.01 -0.00 0.02 0.03 0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.04 -0.01 -0.04 0.69 0.09 0.54 -0.07 0.04 0.01 -0.12 0.01 0.08 -0.04 -0.28 0.05 -0.08 0.01 0.07 -0.01 0.01 -0.01 -0.03 -0.19 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.21 0.04 0.14 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.00 0.02 0.03 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.16 -0.02 -0.13 0.01 -0.01 -0.00 0.04 -0.00 -0.03 0.03 0.29 -0.05 -0.14 0.01 0.12 -0.05 0.00 -0.03 -0.04 -0.13 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.75 0.12 0.48 0.01 0.04 0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 0.00 -0.01 -0.00 -0.01 0.12 0.01 0.09 -0.02 0.01 0.00 -0.10 0.01 0.07 0.00 0.02 -0.00 0.07 -0.01 -0.05 -0.02 -0.06 -0.01 0.14 0.94 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.10 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.03 0.01 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.04 0.06 -0.27 0.63 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.06 0.06 -0.03 0.02 -0.02 0.51 -0.40 0.30 -0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 -0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.04 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.04 0.06 -0.27 0.65 0.00 0.00 0.00 -0.01 -0.06 -0.02 -0.00 0.00 0.00 0.01 -0.03 -0.05 -0.00 -0.00 -0.00 0.01 0.07 0.08 0.03 -0.02 0.02 -0.49 0.38 -0.29 0.04 -0.03 -0.01 -0.04 -0.02 -0.05 -0.52 0.42 0.24 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.04 0.09 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.04 -0.10 0.33 0.59 -0.00 0.00 0.00 -0.01 -0.06 -0.07 0.00 -0.00 0.00 -0.04 0.03 -0.02 -0.03 0.02 0.01 0.03 0.02 0.04 0.49 -0.40 -0.22 -0.01 -0.00 0.01 0.01 0.06 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.04 -0.10 0.34 0.63 -0.00 -0.01 -0.01 0.02 0.08 0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.01 -0.02 -0.12 0.10 0.05 -0.06 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.01 -0.01 0.05 -0.11 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.04 -0.05 0.13 0.66 0.70 -0.00 0.00 -0.00 0.01 -0.01 0.00 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 982.90617 1532.32433 2036.71789 0.99984 -0.01768 0.00155 0.01765 0.99971 0.01617 -0.00183 -0.01614 0.99987 asymmetric 1 0.08812 0.05652 0.04253 1.83613 1.17778 0.88610 381565.7 44.01 48.56 76.27 100.20 130.23 249.81 268.28 279.07 306.61 307.46 322.92 331.29 341.79 353.77 367.17 374.44 403.20 563.30 599.22 615.03 659.02 691.29 779.81 898.16 941.86 1049.17 1058.12 1134.41 1159.12 1272.52 2300.66 2309.79 2319.35 2328.00 2329.48 2394.51 4770.43 4817.45 4883.34 4905.70 4989.12 5031.43 5118.54 5507.95 5510.07 5510.85 5512.82 5518.05 0.145331 0.160852 0.161796 0.103243 -458.732283 -458.716762 -458.715818 -458.774370 100.936 51.104 123.234 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.507 99.159 45.143 53.778 1 0.594 1.984 5.791 2 0.594 1.983 5.596 3 0.596 1.976 4.702 4 0.598 1.969 4.163 5 0.602 1.956 3.649 6 0.627 1.875 2.396 7 0.632 1.858 2.263 8 0.635 1.848 2.190 9 0.644 1.821 2.017 10 0.644 1.820 2.012 11 0.649 1.804 1.923 12 0.652 1.795 1.877 13 0.656 1.783 1.821 14 0.660 1.770 1.760 15 0.666 1.754 1.694 16 0.668 1.745 1.660 17 0.680 1.710 1.532 18 0.759 1.488 0.994 19 0.780 1.434 0.904 20 0.789 1.410 0.867 21 0.816 1.343 0.772 22 0.837 1.293 0.709 23 0.897 1.157 0.561 0.324607e-47 -47.488642 -109.346640 0.228447e+20 19.358786 44.575252 0.117258e-60 -60.930857 -140.298482 1 0.676891e+01 0.830519 1.912341 2 0.613265e+01 0.787648 1.813627 3 0.389876e+01 0.590926 1.360657 4 0.296150e+01 0.471512 1.085696 5 0.227136e+01 0.356286 0.820380 6 0.115931e+01 0.064201 0.147828 7 0.107473e+01 0.031298 0.072066 8 0.103033e+01 0.012976 0.029878 9 0.930840e+00 -0.031125 -0.071668 10 0.928038e+00 -0.032434 -0.074683 11 0.879651e+00 -0.055690 -0.128231 12 0.855297e+00 -0.067883 -0.156307 13 0.826328e+00 -0.082848 -0.190764 14 0.795286e+00 -0.099477 -0.229053 15 0.762902e+00 -0.117531 -0.270626 16 0.746235e+00 -0.127124 -0.292714 17 0.685971e+00 -0.163694 -0.376920 18 0.458058e+00 -0.339079 -0.780759 19 0.422738e+00 -0.373928 -0.861002 20 0.408408e+00 -0.388906 -0.895488 21 0.371939e+00 -0.429528 -0.989025 22 0.347949e+00 -0.458484 -1.055699 23 0.291765e+00 -0.534966 -1.231805 0.825224e+06 5.916572 13.623411 1 0.728735e+01 0.862570 1.986141 2 0.665300e+01 0.823018 1.895068 3 0.443069e+01 0.646471 1.488554 4 0.350341e+01 0.544491 1.253737 5 0.282574e+01 0.451133 1.038772 6 0.176254e+01 0.246139 0.566756 7 0.168534e+01 0.226688 0.521969 8 0.164524e+01 0.216229 0.497887 9 0.155663e+01 0.192185 0.442522 10 0.155416e+01 0.191496 0.440935 11 0.151182e+01 0.179501 0.413316 12 0.149072e+01 0.173397 0.399261 13 0.146582e+01 0.166082 0.382418 14 0.143940e+01 0.158183 0.364229 15 0.141215e+01 0.149881 0.345114 16 0.139826e+01 0.145587 0.335227 17 0.134886e+01 0.129966 0.299257 18 0.117810e+01 0.071181 0.163901 19 0.115476e+01 0.062491 0.143891 20 0.114560e+01 0.059032 0.135927 21 0.112317e+01 0.050445 0.116154 22 0.110915e+01 0.044992 0.103598 23 0.107890e+01 0.032982 0.075944 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.626964e+06 5.797242 13.348644 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8641 3.9058 -0.6183 4.0477 -42.4340 -33.6916 -40.3096 -7.9066 1.5111 7.1902 -3.6223 5.1202 -1.4978 -7.9066 1.5111 7.1902 2.0672 19.8217 -5.5531 2.8729 4.8273 -7.1647 5.6360 15.9970 4.9231 -19.0850 -926.9034 -444.3666 -187.0473 -152.8422 6.2891 -40.4067 36.4573 -1.5772 31.8177 -170.0609 -156.7420 -106.1453 -0.0406 15.0852 36.0698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776139 1.417E-9 1.084E-5 0.1453307 0.1608518 -458.7167621 -458.7158179 -458.7743705 -2.7936579,-2.2596629,5.0533208,-2.0508875,-3.8997663,-6.1031442 C01 [X(H12O6)] 0.3971858 0.3822212 1.4940464 -1.0742518 0.05974 -0.0600311 0.0947829 -0.7718542 -0.1808208 -0.0814904 -0.1742614 -0.9940039 0.9306863 -0.1894371 -0.0135615 -0.1785851 0.4429549 0.0616097 -0.0324976 0.062273 0.3661501 0.3878932 0.0163023 -0.0142256 -0.0209998 0.3613612 0.0901269 0.0320165 0.0723112 0.3444229 0.6120625 0.3216516 -0.1693058 0.358825 0.7846653 -0.1333392 -0.1847539 -0.1311352 0.4531734 0.4756557 0.0252516 0.1364224 0.0149314 0.3334769 0.0463261 0.1354926 0.0806524 0.9962661 0.6795579 0.3482768 -0.0813572 0.3315614 0.7304558 -0.1714602 -0.0974717 -0.1854359 0.4412087 -1.162887 -0.0954275 -0.0681613 -0.0905039 -1.074782 0.0721186 -0.0808351 0.0790872 -0.9774852 0.4081737 0.0401568 0.1855838 0.0321424 0.4229882 0.0347033 0.1276131 0.0529262 0.7963992 -0.9713452 -0.2429805 0.001148 -0.2507813 -0.8173319 0.0104076 0.0160099 -0.0324346 -1.128724 0.4120699 0.0608748 0.0002697 0.0456643 0.2976119 -0.0152973 -0.0172364 0.043571 0.3838286 0.8630678 -0.1709581 -0.0114637 -0.186555 0.4855664 0.0060181 0.0513239 -0.016655 0.3689998 0.4590858 0.0557004 0.1320711 0.0607345 0.3632319 0.1277127 0.1481916 0.1009192 1.0005196 -1.1303766 0.0716023 -0.0438828 0.0911769 -0.6431305 -0.0490606 -0.0438734 -0.019641 -1.1139382 0.4312779 0.001007 -0.0058933 0.0092655 0.2694872 0.0333274 0.0001963 -0.0266333 0.3878767 -1.0598101 -0.1198985 0.1356569 -0.0910571 -1.0180735 -0.0060135 0.1089635 -0.0250078 -0.9902034 0.3238496 0.0292545 -0.0738104 -0.0203202 0.4010458 0.0150908 -0.0411952 0.0400772 0.3675182 -0.9573099 -0.2120688 -0.0844834 -0.2510595 -0.9047056 0.1381867 -0.0966667 0.1204887 -1.080342 0.3726001 0.0009522 0.0350241 0.0507776 0.3370322 -0.0796364 0.056213 -0.0411018 0.3783336 65.1168018|1.280181|61.2721148|0.4743451|-0.6905584|65.9095051 0.000010532 0.000015032 0.000000374 0.000023872 -0.000015740 0.000012545 -0.000005387 -0.000004855 0.000003972 0.000016840 0.000002968 -0.000006615 0.000005098 0.000001813 0.000016169 -0.000000783 -0.000006652 -0.000014305 -0.000001265 0.000022695 -0.000012337 -0.000001560 0.000000962 0.000004975 0.000005351 -0.000017526 -0.000000092 0.000002892 -0.000003447 0.000002062 -0.000019254 0.000001244 0.000009258 0.000007313 0.000003443 -0.000016229 -0.000032636 -0.000004484 0.000007144 0.000009425 0.000012546 -0.000001306 -0.000001047 0.000002997 -0.000015863 -0.000010535 -0.000009751 0.000003819 -0.000013309 0.000000422 0.000012107 0.000004452 -0.000001665 -0.000005679 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9433,.3109,1.5905;-1.06,-.1136,1.653;-2.4937,-.1478,2.237;1.2759,-.1261,1.352;-2.4522,-.0244,-.0847;1.0027,.0814,-1.6992;-.0051,-1.292,-1.2136;.2101,-1.2743,-.2599;2.396,1.1037,.7855;2.1424,1.9706,1.1255;-.9276,-.9622,-1.2511;2.1455,1.1124,-.1672;-2.6162,-.2777,-1.0215;-2.7047,.5582,-1.4956;.5838,-.8137,1.5005;.9368,-1.42,2.1628;1.5658,.8807,-1.8343;2.2788,.5949,-2.4185; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9433,.3109,1.5905;-1.06,-.1136,1.653;-2.4937,-.1478,2.237;1.2759,-.1261,1.352;-2.4522,-.0244,-.0847;1.0027,.0814,-1.6992;-.0051,-1.292,-1.2136;.2101,-1.2743,-.2599;2.396,1.1037,.7855;2.1424,1.9706,1.1255;-.9276,-.9622,-1.2511;2.1455,1.1124,-.1672;-2.6162,-.2777,-1.0215;-2.7047,.5582,-1.4956;.5838,-.8137,1.5005;.9368,-1.42,2.1628;1.5658,.8807,-1.8343;2.2788,.5949,-2.4185; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0452387251 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) -0.0136324470 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982061 0.000000 0.965008 1.548462 0.000000 3.257462 2.355194 3.872126 0.000000 1.782596 2.228399 2.325266 3.996570 0.000000 4.421997 3.940842 5.269804 3.070437 3.814976 0.000000 3.766852 3.273972 4.405524 3.095536 2.978163 1.771391 0.000000 3.251789 2.572834 3.848861 2.247722 2.946287 2.130238 0.977851 0.000000 4.484033 3.765426 5.251914 1.757279 5.053205 3.026577 3.937127 3.394955 0.000000 4.434378 3.857097 5.216924 2.279921 5.153105 3.584231 4.552718 4.022670 0.965085 0.000000 3.275245 3.028439 3.909271 3.511414 2.136424 2.239578 0.980392 1.540855 4.411514 4.865532 0.000000 4.522211 3.884767 5.374975 2.144314 4.736848 2.171635 3.391334 3.074184 0.985121 1.551604 3.862924 0.000000 2.760766 3.098682 3.263336 4.561195 0.984215 3.699257 2.807792 3.092145 5.504147 5.684025 1.836500 5.033458 0.000000 3.188255 3.615282 3.804604 4.941819 1.547260 3.743409 3.284915 3.658016 5.614069 5.688461 2.351481 5.059206 0.965059 0.000000 2.767530 1.793147 3.233699 0.986856 3.514642 3.348870 2.818093 1.857570 2.733485 3.212800 3.142814 2.988336 4.109451 4.655388 0.000000 3.408643 2.440025 3.659577 1.564185 4.299284 4.144130 3.507601 2.533472 3.224206 3.745068 3.916616 3.647342 4.905952 5.527885 0.964816 0.000000 4.936396 4.477144 5.840596 3.354117 4.474874 0.986958 2.751992 2.993413 2.757241 3.206371 3.154812 1.780172 4.414899 4.295966 3.867319 4.654628 0.000000 5.829183 5.312895 6.708345 3.967638 5.311565 1.552268 3.198204 3.526054 3.246220 3.804046 3.750751 2.313833 5.164708 5.068352 4.496184 5.181590 0.965060 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.959,1.4502,-.7077;-1.2013,1.5633,-.0932;-2.6521,2.0294,-.3683;1.0902,1.4484,.4384;-2.3811,-.2736,-.5401;1.1383,-1.6023,.0944;-.1886,-1.2609,1.2171;-.0592,-.2933,1.2735;2.5013,1.029,-.5211;2.4184,1.3867,-1.4136;-1.0075,-1.3565,.6866;2.3434,.0608,-.6113;-2.5147,-1.231,-.3552;-2.3729,-1.6722,-1.2016;.252,1.5102,.9557;.4018,2.1703,1.6433;1.8749,-1.6559,-.5603;2.5547,-2.1939,-.1364; 1.8361277 1.1777802 0.8861027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.53D-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 -458.877613912885 -458.877613913 1 4.572901443422e+02 -1.661370667300e+03 4.571633523833e+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. PT43.700S Fri Sep 30 02:51:18 2022 -19.12946 -19.12445 -19.12444 -19.12249 -19.12162 -19.11353 -1.02648 -1.01694 -1.01294 -1.00591 -1.00344 -0.99233 -0.54383 -0.53567 -0.53102 -0.52927 -0.52611 -0.51957 -0.43646 -0.41705 -0.40424 -0.40074 -0.38795 -0.37141 -0.33054 -0.32511 -0.32315 -0.32243 -0.32110 -0.31545 0.00996 0.04542 0.05327 0.07306 0.08051 0.10353 0.11097 0.12105 0.12241 0.14624 0.14954 0.15390 0.16099 0.16402 0.17365 0.18433 0.19299 0.20114 0.21490 0.22272 0.23043 0.23277 0.24619 0.25082 0.25943 0.27015 0.27530 0.28297 0.28527 0.29213 0.34510 0.35013 0.36013 0.36765 0.44944 0.46498 0.49547 0.50334 0.51787 0.52386 0.54089 0.55482 0.57183 0.60203 0.61067 0.61751 0.62976 0.65738 0.92810 0.94081 0.95175 0.96104 0.97753 0.99061 0.99993 1.00857 1.00992 1.03665 1.04562 1.06807 1.07536 1.08202 1.09373 1.09526 1.10201 1.10835 1.19705 1.24376 1.26081 1.27448 1.28347 1.29610 1.30915 1.31575 1.33790 1.34652 1.36699 1.38856 1.39775 1.40419 1.42288 1.45611 1.45974 1.54528 1.55396 1.58934 1.60176 1.60552 1.63136 1.65793 1.68879 1.73886 1.76834 1.77325 1.79115 1.82738 2.01410 2.02018 2.03259 2.03564 2.05521 2.21425 2.27592 2.29257 2.30093 2.34050 2.35996 2.42414 2.53938 2.57012 2.58290 2.58914 2.59605 2.68888 2.70464 2.72566 2.73605 2.74530 2.78903 2.80925 3.06607 3.07299 3.08487 3.09152 3.09880 3.11408 3.12523 3.13200 3.14906 3.15328 3.17671 3.20419 3.28754 3.30508 3.31134 3.32174 3.34083 3.37336 3.67108 3.68369 3.70460 3.72121 3.73070 3.74229 3.88630 3.90053 3.90387 3.91531 3.93285 3.93555 4.98770 4.99361 5.00021 5.00707 5.02413 5.03340 5.34807 5.37089 5.39995 5.41526 5.42474 5.47834 5.64410 5.64814 5.65147 5.66542 5.68164 5.73458 49.86469 49.87772 49.89133 49.90491 49.91569 49.95179 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 -0.731901 0.413062 0.321423 0.435281 0.412734 0.411919 -0.789364 0.384639 -0.731509 0.316831 0.411444 0.417393 -0.726981 0.310444 -0.777096 0.344701 -0.744462 0.321443 0.00000 0.8641 3.9058 -0.6183 4.0477 -42.4340 -33.6916 -40.3096 -7.9066 1.5111 7.1902 -3.6223 5.1202 -1.4978 -7.9066 1.5111 7.1902 2.0672 19.8217 -5.5531 2.8729 4.8273 -7.1647 5.6360 15.9970 4.9231 -19.0850 -926.9036 -444.3666 -187.0473 -152.8422 6.2891 -40.4067 36.4573 -1.5772 31.8177 -170.0609 -156.7421 -106.1453 -0.0406 15.0852 36.0697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776139 RMSD=2.025e-09 Dipole=0.397186,0.3822212,1.4940465 Quadrupole=-2.7936558,-2.2596639,5.0533198,-2.0508876,-3.8997647,-6.1031437 PG=C01 [X(H12O6)] 0 -1.9433174644 0.3109102413 1.5905312341 0 -1.0599656427 -0.1136199835 1.6530335939 0 -2.4936980511 -0.1478323982 2.2369656424 0 1.2758733137 -0.126077439 1.3519687447 0 -2.4521773829 -0.024449641 -0.0846532241 0 1.0026646456 0.0814474871 -1.6992400624 0 -0.0050883256 -1.2920148366 -1.2135863082 0 0.2101179691 -1.2742849005 -0.2598750453 0 2.3960248295 1.1037006772 0.7854557739 0 2.1423873781 1.9705607065 1.1254716898 0 -0.9275598358 -0.9621520636 -1.2510845337 0 2.1454748385 1.1124325618 -0.1672309056 0 -2.6162003698 -0.2776733542 -1.0214847901 0 -2.7046675812 0.5582313378 -1.4955907374 0 0.5837962594 -0.8137259798 1.5004700541 0 0.9368230293 -1.420043167 2.1627545141 0 1.5657672693 0.8806662404 -1.8343349943 0 2.2788132236 0.5949103944 -2.4185004362 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9433,.3109,1.5905;-1.06,-.1136,1.653;-2.4937,-.1478,2.237;1.2759,-.1261,1.352;-2.4522,-.0244,-.0847;1.0027,.0814,-1.6992;-.0051,-1.292,-1.2136;.2101,-1.2743,-.2599;2.396,1.1037,.7855;2.1424,1.9706,1.1255;-.9276,-.9622,-1.2511;2.1455,1.1124,-.1672;-2.6162,-.2777,-1.0215;-2.7047,.5582,-1.4956;.5838,-.8137,1.5005;.9368,-1.42,2.1628;1.5658,.8807,-1.8343;2.2788,.5949,-2.4185; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0452387251 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) -0.0136324470 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982061 0.000000 0.965008 1.548462 0.000000 3.257462 2.355194 3.872126 0.000000 1.782596 2.228399 2.325266 3.996570 0.000000 4.421997 3.940842 5.269804 3.070437 3.814976 0.000000 3.766852 3.273972 4.405524 3.095536 2.978163 1.771391 0.000000 3.251789 2.572834 3.848861 2.247722 2.946287 2.130238 0.977851 0.000000 4.484033 3.765426 5.251914 1.757279 5.053205 3.026577 3.937127 3.394955 0.000000 4.434378 3.857097 5.216924 2.279921 5.153105 3.584231 4.552718 4.022670 0.965085 0.000000 3.275245 3.028439 3.909271 3.511414 2.136424 2.239578 0.980392 1.540855 4.411514 4.865532 0.000000 4.522211 3.884767 5.374975 2.144314 4.736848 2.171635 3.391334 3.074184 0.985121 1.551604 3.862924 0.000000 2.760766 3.098682 3.263336 4.561195 0.984215 3.699257 2.807792 3.092145 5.504147 5.684025 1.836500 5.033458 0.000000 3.188255 3.615282 3.804604 4.941819 1.547260 3.743409 3.284915 3.658016 5.614069 5.688461 2.351481 5.059206 0.965059 0.000000 2.767530 1.793147 3.233699 0.986856 3.514642 3.348870 2.818093 1.857570 2.733485 3.212800 3.142814 2.988336 4.109451 4.655388 0.000000 3.408643 2.440025 3.659577 1.564185 4.299284 4.144130 3.507601 2.533472 3.224206 3.745068 3.916616 3.647342 4.905952 5.527885 0.964816 0.000000 4.936396 4.477144 5.840596 3.354117 4.474874 0.986958 2.751992 2.993413 2.757241 3.206371 3.154812 1.780172 4.414899 4.295966 3.867319 4.654628 0.000000 5.829183 5.312895 6.708345 3.967638 5.311565 1.552268 3.198204 3.526054 3.246220 3.804046 3.750751 2.313833 5.164708 5.068352 4.496184 5.181590 0.965060 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.959,1.4502,-.7077;-1.2013,1.5633,-.0932;-2.6521,2.0294,-.3683;1.0902,1.4484,.4384;-2.3811,-.2736,-.5401;1.1383,-1.6023,.0944;-.1886,-1.2609,1.2171;-.0592,-.2933,1.2735;2.5013,1.029,-.5211;2.4184,1.3867,-1.4136;-1.0075,-1.3565,.6866;2.3434,.0608,-.6113;-2.5147,-1.231,-.3552;-2.3729,-1.6722,-1.2016;.252,1.5102,.9557;.4018,2.1703,1.6433;1.8749,-1.6559,-.5603;2.5547,-2.1939,-.1364; 1.8361277 1.1777802 0.8861027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.53D-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 -458.877613912885 -458.877613913 1 4.572901443422e+02 -1.661370667300e+03 4.571633523833e+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 7.9279 156.39 0.0408 0.000 30 31 0.69204 -458.586269945 2 Singlet-A 8.0313 154.38 0.0100 0.000 28 31 0.53774 29 31 -0.40133 3 Singlet-A 8.0894 153.27 0.0573 0.000 27 31 0.11832 28 31 0.40071 29 31 0.52779 29 32 -0.11215 4 Singlet-A 8.1187 152.72 0.0634 0.000 26 31 -0.26000 27 31 0.60810 27 32 0.14172 27 33 -0.12130 29 31 -0.10700 5 Singlet-A 8.1525 152.08 0.1719 0.000 26 31 0.61467 26 32 0.14318 27 31 0.26371 28 32 -0.10860 6 Singlet-A 8.2719 149.89 0.1419 0.000 25 31 0.67723 25 33 0.11491 7 Singlet-A 8.9887 137.93 0.0157 0.000 29 31 0.16363 29 32 0.21494 29 33 0.16736 30 32 0.57709 30 33 0.15891 8 Singlet-A 9.0764 136.60 0.0279 0.000 24 31 -0.11536 27 31 0.15246 27 32 -0.25704 27 33 0.24826 27 35 -0.10265 29 32 0.41880 29 35 0.10248 30 32 -0.25549 30 33 0.20198 9 Singlet-A 9.1184 135.97 0.0347 0.000 27 31 0.12984 27 32 -0.34294 27 33 0.15312 27 35 -0.13545 28 32 0.40365 28 33 -0.11204 29 32 -0.18143 29 33 -0.14561 30 32 0.18557 10 Singlet-A 9.1394 135.66 0.0033 0.000 27 32 0.34657 27 33 -0.10379 28 31 0.12272 28 32 0.46139 28 35 -0.12807 29 32 0.13563 29 33 0.12947 30 32 -0.17983 11 Singlet-A 9.1837 135.00 0.0192 0.000 29 32 -0.22920 29 33 -0.19792 30 33 0.60768 12 Singlet-A 9.1995 134.77 0.0175 0.000 24 31 -0.16457 26 31 -0.17253 26 32 0.57732 26 34 -0.17414 30 33 -0.14262 13 Singlet-A 9.3111 133.16 0.0175 0.000 24 31 -0.18287 25 32 -0.27494 25 33 -0.12419 25 35 0.10397 28 32 0.17058 28 33 0.50272 29 33 -0.13397 14 Singlet-A 9.3631 132.42 0.0043 0.000 24 31 0.23820 25 33 -0.11149 26 32 0.13926 27 32 -0.19781 28 33 0.16201 29 32 -0.20407 29 33 0.48934 15 Singlet-A 9.3969 131.94 0.0233 0.000 24 31 0.34465 25 32 0.19559 25 33 -0.24364 26 32 0.11267 27 32 -0.10038 27 33 -0.25053 28 33 0.12469 29 32 0.26628 29 33 -0.24077 16 Singlet-A 9.4400 131.34 0.0204 0.000 25 32 0.56156 26 33 -0.10659 27 33 0.16464 28 33 0.30140 17 Singlet-A 9.4499 131.20 0.0112 0.000 24 31 0.23358 25 33 -0.25119 26 33 0.19297 27 32 0.27305 27 33 0.44903 18 Singlet-A 9.4840 130.73 0.0170 0.000 25 33 0.25083 26 33 0.60073 28 32 0.10823 28 35 0.12101 19 Singlet-A 9.5168 130.28 0.0207 0.000 24 31 0.37999 25 32 -0.11412 25 33 0.39923 25 34 0.13214 26 32 0.13952 26 33 -0.15799 27 32 0.10162 27 33 0.12353 28 33 0.15688 30 34 -0.12583 20 Singlet-A 9.7321 127.40 0.0189 0.000 24 31 0.11176 30 34 0.64919 30 36 0.11725 PT1336.600S Fri Sep 30 02:54:23 2022 -19.12946 -19.12445 -19.12444 -19.12249 -19.12162 -19.11353 -1.02648 -1.01694 -1.01294 -1.00591 -1.00344 -0.99233 -0.54383 -0.53567 -0.53102 -0.52927 -0.52611 -0.51957 -0.43646 -0.41705 -0.40424 -0.40074 -0.38795 -0.37141 -0.33054 -0.32511 -0.32315 -0.32243 -0.32110 -0.31545 0.00996 0.04542 0.05327 0.07306 0.08051 0.10353 0.11097 0.12105 0.12241 0.14624 0.14954 0.15390 0.16099 0.16402 0.17365 0.18433 0.19299 0.20114 0.21490 0.22272 0.23043 0.23277 0.24619 0.25082 0.25943 0.27015 0.27530 0.28297 0.28527 0.29213 0.34510 0.35013 0.36013 0.36765 0.44944 0.46498 0.49547 0.50334 0.51787 0.52386 0.54089 0.55482 0.57183 0.60203 0.61067 0.61751 0.62976 0.65738 0.92810 0.94081 0.95175 0.96104 0.97753 0.99061 0.99993 1.00857 1.00992 1.03665 1.04562 1.06807 1.07536 1.08202 1.09373 1.09526 1.10201 1.10835 1.19705 1.24376 1.26081 1.27448 1.28347 1.29610 1.30915 1.31575 1.33790 1.34652 1.36699 1.38856 1.39775 1.40419 1.42288 1.45611 1.45974 1.54528 1.55396 1.58934 1.60176 1.60552 1.63136 1.65793 1.68879 1.73886 1.76834 1.77325 1.79115 1.82738 2.01410 2.02018 2.03259 2.03564 2.05521 2.21425 2.27592 2.29257 2.30093 2.34050 2.35996 2.42414 2.53938 2.57012 2.58290 2.58914 2.59605 2.68888 2.70464 2.72566 2.73605 2.74530 2.78903 2.80925 3.06607 3.07299 3.08487 3.09152 3.09880 3.11408 3.12523 3.13200 3.14906 3.15328 3.17671 3.20419 3.28754 3.30508 3.31134 3.32174 3.34083 3.37336 3.67108 3.68369 3.70460 3.72121 3.73070 3.74229 3.88630 3.90053 3.90387 3.91531 3.93285 3.93555 4.98770 4.99361 5.00021 5.00707 5.02413 5.03340 5.34807 5.37089 5.39995 5.41526 5.42474 5.47834 5.64410 5.64814 5.65147 5.66542 5.68164 5.73458 49.86469 49.87772 49.89133 49.90491 49.91569 49.95179 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 -0.731901 0.413062 0.321423 0.435281 0.412734 0.411919 -0.789364 0.384639 -0.731509 0.316831 0.411444 0.417393 -0.726981 0.310444 -0.777096 0.344701 -0.744462 0.321443 -0.00000 0.8641 3.9058 -0.6183 4.0477 -42.4340 -33.6916 -40.3096 -7.9066 1.5111 7.1902 -3.6223 5.1202 -1.4978 -7.9066 1.5111 7.1902 2.0672 19.8217 -5.5531 2.8729 4.8273 -7.1647 5.6360 15.9970 4.9231 -19.0850 -926.9036 -444.3666 -187.0473 -152.8422 6.2891 -40.4067 36.4573 -1.5772 31.8177 -170.0609 -156.7421 -106.1453 -0.0406 15.0852 36.0697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776139 RMSD=2.025e-09 PG=C01 [X(H12O6)] 0 -1.9433174644 0.3109102413 1.5905312341 0 -1.0599656427 -0.1136199835 1.6530335939 0 -2.4936980511 -0.1478323982 2.2369656424 0 1.2758733137 -0.126077439 1.3519687447 0 -2.4521773829 -0.024449641 -0.0846532241 0 1.0026646456 0.0814474871 -1.6992400624 0 -0.0050883256 -1.2920148366 -1.2135863082 0 0.2101179691 -1.2742849005 -0.2598750453 0 2.3960248295 1.1037006772 0.7854557739 0 2.1423873781 1.9705607065 1.1254716898 0 -0.9275598358 -0.9621520636 -1.2510845337 0 2.1454748385 1.1124325618 -0.1672309056 0 -2.6162003698 -0.2776733542 -1.0214847901 0 -2.7046675812 0.5582313378 -1.4955907374 0 0.5837962594 -0.8137259798 1.5004700541 0 0.9368230293 -1.420043167 2.1627545141 0 1.5657672693 0.8806662404 -1.8343349943 0 2.2788132236 0.5949103944 -2.4185004362 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9433,.3109,1.5905;-1.06,-.1136,1.653;-2.4937,-.1478,2.237;1.2759,-.1261,1.352;-2.4522,-.0244,-.0847;1.0027,.0814,-1.6992;-.0051,-1.292,-1.2136;.2101,-1.2743,-.2599;2.396,1.1037,.7855;2.1424,1.9706,1.1255;-.9276,-.9622,-1.2511;2.1455,1.1124,-.1672;-2.6162,-.2777,-1.0215;-2.7047,.5582,-1.4956;.5838,-.8137,1.5005;.9368,-1.42,2.1628;1.5658,.8807,-1.8343;2.2788,.5949,-2.4185; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF11 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 288.0452387251 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) -0.0136324470 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982061 0.000000 0.965008 1.548462 0.000000 3.257462 2.355194 3.872126 0.000000 1.782596 2.228399 2.325266 3.996570 0.000000 4.421997 3.940842 5.269804 3.070437 3.814976 0.000000 3.766852 3.273972 4.405524 3.095536 2.978163 1.771391 0.000000 3.251789 2.572834 3.848861 2.247722 2.946287 2.130238 0.977851 0.000000 4.484033 3.765426 5.251914 1.757279 5.053205 3.026577 3.937127 3.394955 0.000000 4.434378 3.857097 5.216924 2.279921 5.153105 3.584231 4.552718 4.022670 0.965085 0.000000 3.275245 3.028439 3.909271 3.511414 2.136424 2.239578 0.980392 1.540855 4.411514 4.865532 0.000000 4.522211 3.884767 5.374975 2.144314 4.736848 2.171635 3.391334 3.074184 0.985121 1.551604 3.862924 0.000000 2.760766 3.098682 3.263336 4.561195 0.984215 3.699257 2.807792 3.092145 5.504147 5.684025 1.836500 5.033458 0.000000 3.188255 3.615282 3.804604 4.941819 1.547260 3.743409 3.284915 3.658016 5.614069 5.688461 2.351481 5.059206 0.965059 0.000000 2.767530 1.793147 3.233699 0.986856 3.514642 3.348870 2.818093 1.857570 2.733485 3.212800 3.142814 2.988336 4.109451 4.655388 0.000000 3.408643 2.440025 3.659577 1.564185 4.299284 4.144130 3.507601 2.533472 3.224206 3.745068 3.916616 3.647342 4.905952 5.527885 0.964816 0.000000 4.936396 4.477144 5.840596 3.354117 4.474874 0.986958 2.751992 2.993413 2.757241 3.206371 3.154812 1.780172 4.414899 4.295966 3.867319 4.654628 0.000000 5.829183 5.312895 6.708345 3.967638 5.311565 1.552268 3.198204 3.526054 3.246220 3.804046 3.750751 2.313833 5.164708 5.068352 4.496184 5.181590 0.965060 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.959,1.4502,-.7077;-1.2013,1.5633,-.0932;-2.6521,2.0294,-.3683;1.0902,1.4484,.4384;-2.3811,-.2736,-.5401;1.1383,-1.6023,.0944;-.1886,-1.2609,1.2171;-.0592,-.2933,1.2735;2.5013,1.029,-.5211;2.4184,1.3867,-1.4136;-1.0075,-1.3565,.6866;2.3434,.0608,-.6113;-2.5147,-1.231,-.3552;-2.3729,-1.6722,-1.2016;.252,1.5102,.9557;.4018,2.1703,1.6433;1.8749,-1.6559,-.5603;2.5547,-2.1939,-.1364; 1.8361277 1.1777802 0.8861027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 2.47D-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 -458.882295812816 -458.893971359363 -0.011675546547 -458.894025714797 -0.000054355434 -458.894036181229 -0.000010466432 -458.894042178876 -0.000005997646 -458.894042221079 -0.000000042203 -458.894042227311 -0.000000006232 -458.894042227582 -0.000000000271 -458.894042228 8 4.572500334283e+02 -1.661472819450e+03 4.572891871327e+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. PT475.700S Fri Sep 30 02:55:27 2022 -19.12918 -19.12429 -19.12420 -19.12223 -19.12141 -19.11343 -1.02553 -1.01588 -1.01192 -1.00488 -1.00231 -0.99122 -0.54279 -0.53456 -0.52984 -0.52812 -0.52492 -0.51850 -0.43652 -0.41724 -0.40433 -0.40095 -0.38826 -0.37171 -0.33085 -0.32534 -0.32339 -0.32272 -0.32133 -0.31574 0.00875 0.04413 0.05146 0.07107 0.07857 0.10175 0.10965 0.12048 0.12133 0.14459 0.14826 0.15313 0.15957 0.16204 0.17205 0.18282 0.19118 0.19949 0.21346 0.21890 0.22741 0.22980 0.24333 0.24763 0.25516 0.26742 0.27254 0.27887 0.28220 0.28989 0.33261 0.33980 0.35000 0.35375 0.41424 0.44689 0.47251 0.47837 0.49146 0.50107 0.50572 0.51366 0.52623 0.54215 0.54406 0.55688 0.56150 0.57554 0.59844 0.64558 0.65208 0.68003 0.68805 0.70412 0.71371 0.72894 0.74131 0.74627 0.75100 0.77653 0.78629 0.79516 0.82645 0.83077 0.83709 0.84562 0.85320 0.86599 0.88732 0.89558 0.90655 0.92104 0.92629 0.93936 0.94444 0.97320 0.98458 0.99031 1.01279 1.03001 1.03182 1.04111 1.05225 1.05546 1.05770 1.07334 1.08298 1.08575 1.10828 1.11097 1.11812 1.13233 1.15317 1.16376 1.17758 1.19086 1.20421 1.23691 1.24120 1.26211 1.27517 1.28736 1.30758 1.31324 1.33368 1.35682 1.37489 1.38906 1.41753 1.45920 1.46677 1.49074 1.50907 1.53712 1.55171 1.56318 1.56794 1.58910 1.59437 1.61736 1.62898 1.64941 1.65848 1.72224 1.74839 1.78097 1.80508 1.87808 1.89439 1.95624 2.05611 2.09301 2.16022 2.18543 2.21616 2.22541 2.32673 2.34416 2.69729 2.70897 2.71982 2.72823 2.72970 2.74597 2.76618 2.79602 2.81692 2.84543 2.87356 2.96039 3.04807 3.07977 3.12520 3.14057 3.15628 3.17403 3.20562 3.23391 3.24904 3.27720 3.28572 3.29571 3.30228 3.32658 3.34679 3.37152 3.41078 3.41449 3.43902 3.45214 3.46005 3.46532 3.47962 3.49262 3.51025 3.52529 3.53217 3.55920 3.59090 3.62312 3.76573 3.76974 3.77268 3.79585 3.85350 3.94952 4.00158 4.01790 4.02694 4.04426 4.04633 4.11768 4.13965 4.19165 4.20293 4.21806 4.22362 4.23581 4.29041 4.29474 4.32018 4.34715 4.34861 4.37848 4.62177 4.63466 4.63923 4.64915 4.65426 4.76451 4.82575 4.84614 4.84925 4.85606 4.88269 4.89067 5.01585 5.03055 5.04702 5.05112 5.06127 5.12580 5.14600 5.15108 5.15835 5.18873 5.21341 5.24733 5.26755 5.27344 5.28789 5.29935 5.31587 5.32932 5.35247 5.35773 5.36270 5.37780 5.38727 5.39398 5.40772 5.43895 5.44585 5.45882 5.47717 5.54510 5.57224 5.58478 5.58603 5.59212 5.59984 5.60613 5.62060 5.65898 5.69397 5.71237 5.71839 5.75455 5.77542 5.78349 5.81480 5.84998 5.87992 5.93307 6.92187 6.93150 6.95376 6.97823 6.98656 6.99317 7.00636 7.01700 7.04820 7.06379 7.07422 7.14560 14.36095 14.36535 14.37166 14.37224 14.37798 14.38619 14.39089 14.39335 14.39532 14.40081 14.41129 14.44004 14.44391 14.45198 14.46493 14.46820 14.47406 14.50440 14.66312 14.67269 14.67364 14.67955 14.68331 14.69409 15.05783 15.05962 15.06425 15.06677 15.07102 15.08636 49.99614 50.00203 50.01117 50.01292 50.03644 50.07088 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 -0.789949 0.479226 0.299674 0.486656 0.494016 0.502644 -0.870356 0.424828 -0.782990 0.290330 0.446052 0.491585 -0.778874 0.285640 -0.768804 0.301153 -0.809236 0.298405 -0.00000 0.8537 3.7640 -0.5844 3.9036 -41.8652 -33.4233 -39.8736 -7.5025 1.4496 6.9596 -3.4778 4.9641 -1.4862 -7.5025 1.4496 6.9596 2.0698 18.8551 -5.4200 2.7487 4.6445 -6.7377 5.5490 15.4882 5.0371 -18.2128 -917.2192 -444.4568 -184.8592 -147.2508 5.8173 -38.2487 35.5550 -1.4265 30.7684 -167.4783 -156.6026 -104.1940 -0.4603 14.4809 34.8739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940422 RMSD=8.365e-09 Dipole=0.3917685,0.3658177,1.4392279 Quadrupole=-2.6725729,-2.2053498,4.8779227,-1.9589859,-3.6688301,-5.8833551 PG=C01 [X(H12O6)] 0 -1.9433174644 0.3109102413 1.5905312341 0 -1.0599656427 -0.1136199835 1.6530335939 0 -2.4936980511 -0.1478323982 2.2369656424 0 1.2758733137 -0.126077439 1.3519687447 0 -2.4521773829 -0.024449641 -0.0846532241 0 1.0026646456 0.0814474871 -1.6992400624 0 -0.0050883256 -1.2920148366 -1.2135863082 0 0.2101179691 -1.2742849005 -0.2598750453 0 2.3960248295 1.1037006772 0.7854557739 0 2.1423873781 1.9705607065 1.1254716898 0 -0.9275598358 -0.9621520636 -1.2510845337 0 2.1454748385 1.1124325618 -0.1672309056 0 -2.6162003698 -0.2776733542 -1.0214847901 0 -2.7046675812 0.5582313378 -1.4955907374 0 0.5837962594 -0.8137259798 1.5004700541 0 0.9368230293 -1.420043167 2.1627545141 0 1.5657672693 0.8806662404 -1.8343349943 0 2.2788132236 0.5949103944 -2.4185004362