Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 6Agua-solo CONF36 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3878,-.8397,-1.0957;-2.1813,-1.2503,-1.4423;-.9911,-1.4704,-.4398;1.2262,1.2857,-.8171;.2823,-1.6222,1.2332;1.4059,-.3755,-2.5536;-1.5672,1.4903,.6357;-1.6608,.7599,.0057;1.0156,-.2716,1.8363;1.1947,.4516,1.1727;-1.3865,1.0595,1.4748;1.7041,-.2285,2.5;-.2077,-2.3196,.7301;.4566,-2.9383,.423;1.2204,1.6603,.0837;.2972,1.9372,.2135;.802,.3392,-2.3495;-.0253,-.0867,-2.0637; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212844/Gau-21966.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212844/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF36 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF36 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 13 15 17 2 3 8 18 13 15 17 9 13 17 8 11 16 10 12 15 14 16 18 0.9583 0.9926 1.9612 1.8332 1.6442 0.9756 1.8504 1.651 0.9898 0.9577 0.9692 0.9604 1.9632 0.9977 0.9573 1.6272 0.9582 0.9726 0.9734 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 8 15 8 8 11 5 5 10 3 3 5 4 4 10 7 4 4 6 1 1 1 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 3 8 18 8 18 18 17 11 16 16 10 12 12 5 14 14 10 16 16 15 6 18 18 107.3181 115.9328 126.8969 101.7012 108.2346 93.7262 163.6776 104.3625 97.0912 96.3914 115.4494 127.5541 107.4201 103.5118 115.8297 105.9398 109.4413 103.7737 96.1542 149.929 114.4344 100.1076 105.786 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 9 1 9 1 1 9 1 9 1 3 5 8 10 18 3 5 8 10 18 13 13 7 15 17 13 13 7 15 17 4 6 4 1 9 4 6 4 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.326 169.1541 173.5924 165.15 176.5861 186.5761 190.2489 173.0227 180.971 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 18 18 2 2 8 8 18 18 2 2 3 3 8 8 17 17 15 15 10 10 12 12 8 11 5 5 12 12 4 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 9 9 9 9 7 7 9 9 9 9 15 15 7 7 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 15 15 17 17 13 13 13 13 16 16 15 15 15 15 16 16 11 16 11 16 11 16 5 14 5 14 5 14 4 6 4 6 4 6 10 16 6 18 3 14 3 14 15 15 4 16 4 16 7 7 103.8517 -159.7214 -11.7682 84.6586 -120.4677 -24.0408 -155.4957 90.6262 -33.3506 -147.2288 62.6389 -51.2393 158.8368 -85.2282 -70.6929 45.2421 31.6671 147.6021 55.8546 -45.8916 -110.6084 2.005 -29.2132 90.9238 -170.3256 -50.1886 -50.4691 54.9256 -25.5661 80.0741 127.1486 -127.2112 79.4304 -32.3539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 299.1102610486 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 49 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00076 0.00111 0.00211 0.00368 0.00452 0.00766 0.00891 0.01164 0.01256 0.01414 0.01501 0.01784 0.01930 0.02302 0.02470 0.02915 0.03881 0.04488 0.04517 0.04833 0.05028 0.05353 0.05854 0.05999 0.06658 0.07235 0.07938 0.07994 0.08292 0.09446 0.09874 0.11049 0.12817 0.14895 0.16358 0.45067 0.46249 0.48718 0.48748 0.49913 0.50593 0.52547 0.55443 0.55875 0.55961 0.56359 0.61184 -2.78891030e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.81764 1.88370 3.50263 3.53437 3.14327 1.84298 3.57916 3.20167 1.87068 1.81691 1.84498 1.81713 3.56615 1.87954 1.81454 3.16778 1.81784 1.84454 1.84369 1.86471 2.10045 2.19454 1.93369 1.75140 1.58222 2.79472 1.85006 1.74339 2.05068 1.91336 2.27472 1.87702 1.88807 2.00303 1.84167 1.91579 1.80425 1.82001 2.77489 2.07722 1.77782 1.85467 3.01979 2.96802 2.90453 2.97681 2.81511 3.14277 3.21755 3.11854 3.10809 3.17489 1.15292 -3.02307 -1.08897 1.01822 -2.82889 -0.72170 -2.74171 1.51953 -0.39538 -2.41732 1.22746 -0.79448 2.96053 0.80564 -1.24674 2.88156 0.68527 -1.46962 1.29249 -0.64105 1.93993 -0.09065 -0.53189 1.57702 -2.88489 -0.77599 -0.11133 1.87773 -0.57872 1.31482 1.99272 -2.39693 0.92680 -1.07658 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00033 0.00001 -0.00005 0.00001 -0.00013 0.00004 0.00000 -0.00000 0.00002 0.00000 0.00006 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00006 0.00010 -0.00013 0.00016 -0.00020 -0.00016 0.00000 0.00004 0.00010 0.00025 -0.00010 -0.00001 -0.00002 0.00014 0.00005 -0.00003 0.00004 -0.00035 0.00022 0.00007 -0.00012 -0.00000 0.00004 0.00005 0.00008 -0.00004 0.00047 -0.00011 0.00007 0.00010 -0.00017 -0.00009 -0.00002 0.00012 0.00011 0.00025 -0.00001 0.00013 -0.00046 -0.00060 -0.00055 -0.00068 -0.00070 -0.00084 -0.00008 -0.00017 0.00015 0.00006 0.00001 -0.00008 -0.00002 0.00036 -0.00024 -0.00019 0.00031 0.00052 0.00000 0.00021 0.00053 0.00061 -0.00023 -0.00035 -0.00003 -0.00016 -0.00064 -0.00050 -0.00000 0.00000 0.00012 -0.00011 0.00001 -0.00001 0.00015 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00018 0.00001 -0.00000 -0.00014 -0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00003 0.00001 0.00008 0.00004 -0.00002 0.00001 -0.00002 0.00006 -0.00000 0.00006 0.00002 -0.00005 0.00003 0.00003 0.00017 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00002 -0.00004 -0.00007 -0.00005 -0.00004 -0.00011 -0.00014 -0.00009 -0.00001 0.00007 -0.00017 -0.00010 -0.00013 -0.00006 -0.00022 -0.00015 0.00017 0.00014 0.00005 0.00002 0.00014 0.00011 0.00001 0.00011 0.00007 0.00016 0.00008 0.00018 0.00004 -0.00001 -0.00020 -0.00014 0.00001 0.00001 -0.00007 -0.00006 0.00027 0.00029 0.00001 0.00006 0.00013 0.00018 -0.00009 -0.00028 0.00000 0.00001 -0.00021 -0.00010 -0.00004 -0.00000 0.00002 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00012 0.00002 -0.00000 -0.00016 -0.00001 -0.00000 0.00000 -0.00004 0.00001 0.00007 -0.00012 0.00025 -0.00015 -0.00018 0.00001 0.00002 0.00016 0.00025 -0.00004 0.00001 -0.00007 0.00017 0.00007 0.00015 0.00005 -0.00037 0.00022 0.00004 -0.00013 -0.00003 0.00006 0.00002 0.00001 -0.00009 0.00044 -0.00022 -0.00006 0.00001 -0.00018 -0.00002 -0.00019 0.00002 -0.00002 0.00019 -0.00023 -0.00002 -0.00029 -0.00046 -0.00050 -0.00066 -0.00057 -0.00074 -0.00006 -0.00006 0.00022 0.00022 0.00009 0.00009 0.00001 0.00035 -0.00045 -0.00033 0.00032 0.00053 -0.00007 0.00015 0.00080 0.00089 -0.00021 -0.00028 0.00010 0.00003 -0.00073 -0.00077 1.81764 1.88371 3.50242 3.53427 3.14322 1.84298 3.57918 3.20172 1.87067 1.81690 1.84499 1.81713 3.56603 1.87956 1.81454 3.16762 1.81783 1.84453 1.84369 1.86467 2.10046 2.19461 1.93357 1.75164 1.58206 2.79454 1.85007 1.74342 2.05084 1.91361 2.27468 1.87703 1.88800 2.00320 1.84174 1.91593 1.80430 1.81964 2.77511 2.07726 1.77768 1.85463 3.01985 2.96804 2.90454 2.97672 2.81555 3.14255 3.21748 3.11855 3.10791 3.17487 1.15274 -3.02304 -1.08899 1.01841 -2.82912 -0.72172 -2.74200 1.51907 -0.39588 -2.41799 1.22689 -0.79522 2.96047 0.80558 -1.24652 2.88178 0.68536 -1.46953 1.29250 -0.64071 1.93948 -0.09098 -0.53157 1.57755 -2.88496 -0.77584 -0.11053 1.87862 -0.57893 1.31454 1.99282 -2.39690 0.92607 -1.07735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001531 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.393616e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 13 15 17 2 3 8 18 13 15 17 9 13 17 8 11 16 10 12 15 14 16 18 0.9619 0.9968 1.8535 1.8703 1.6633 0.9753 1.894 1.6942 0.9899 0.9615 0.9763 0.9616 1.8871 0.9946 0.9602 1.6763 0.962 0.9761 0.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 8 15 8 8 11 5 5 10 3 3 5 4 4 10 7 4 4 6 1 1 1 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 3 8 18 8 18 18 17 11 16 16 10 12 12 5 14 14 10 16 16 15 6 18 18 106.8397 120.3468 125.7381 110.7921 100.3476 90.6543 160.1257 106.0008 99.889 117.4952 109.6275 130.3318 107.5454 108.1782 114.7651 105.5201 109.7665 103.376 104.2788 158.9894 119.0157 101.8614 106.2645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 9 1 9 1 1 9 1 9 3 5 8 10 18 3 5 8 10 13 13 7 15 17 13 13 7 15 4 6 4 1 9 4 6 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.0212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.055 166.4173 170.5587 161.294 180.0672 184.352 178.679 178.0805 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 3 3 18 18 2 2 8 8 18 18 2 2 3 3 8 8 17 17 15 15 10 10 12 12 8 11 5 5 12 12 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 9 9 9 9 7 7 9 9 9 9 15 7 7 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 15 15 17 17 13 13 13 13 16 16 15 15 15 15 16 11 16 11 16 11 16 5 14 5 14 5 14 4 6 4 6 4 6 10 16 6 18 3 14 3 14 15 15 4 16 4 16 7 66.0575 -173.2089 -62.3936 58.34 -162.0837 -41.3502 -157.0885 87.0629 -22.6538 -138.5024 70.3281 -45.5206 169.626 46.16 -71.4329 165.101 39.263 -84.2031 74.0542 -36.7297 111.1498 -5.1939 -30.4749 90.3565 -165.2923 -44.4609 -6.3785 107.5859 -33.1581 75.3336 114.1745 -137.3337 53.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0147579251 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:-1.3878,-.8397,-1.0957;-2.1813,-1.2503,-1.4423;-.9911,-1.4704,-.4398;1.2262,1.2857,-.8171;.2823,-1.6222,1.2332;1.4059,-.3755,-2.5536;-1.5672,1.4903,.6357;-1.6608,.7599,.0057;1.0156,-.2716,1.8363;1.1947,.4515,1.1728;-1.3865,1.0595,1.4748;1.7041,-.2285,2.5;-.2077,-2.3196,.7301;.4566,-2.9383,.423;1.2204,1.6603,.0837;.2972,1.9372,.2135;.802,.3392,-2.3495;-.0253,-.0867,-2.0637; 0.000000 0.958316 0.000000 0.992642 1.571637 0.000000 3.380470 4.293326 3.557338 0.000000 2.970743 3.655974 2.107979 3.681106 0.000000 3.185239 3.855905 3.378281 2.409792 4.142083 0.000000 2.908435 3.493760 3.202280 3.155275 3.669588 4.742634 0.000000 1.961179 2.531482 2.370905 3.047663 3.310165 4.152568 0.969158 0.000000 3.833489 4.682672 3.262630 3.083847 1.650987 4.408501 3.349115 3.402696 0.000000 3.671828 4.596965 3.327450 2.157849 2.266415 3.822873 2.999292 3.100197 0.997653 0.000000 3.195974 3.804781 3.197246 3.482823 3.167824 5.107314 0.960351 1.524234 2.769919 2.668990 0.000000 4.781473 5.628720 4.177206 3.677555 2.359839 5.064547 4.139051 4.303673 0.957303 1.575938 3.501736 0.000000 2.629857 3.123752 1.644224 4.177066 0.989765 4.143179 4.046367 3.481356 2.629610 3.137211 3.655525 3.340754 0.000000 3.179908 3.645093 2.234874 4.468964 1.555253 4.040927 4.873751 4.281801 3.069447 3.549344 4.526087 3.635030 0.958249 0.000000 3.800487 4.729889 3.868612 0.975625 3.602256 3.336779 2.846888 3.019696 2.616417 1.627174 3.015333 3.104815 4.277496 4.673876 0.000000 3.502036 4.364015 3.701120 1.532829 3.702657 3.772842 1.963199 2.294162 2.833438 1.983154 2.279514 3.449341 4.317689 4.882564 0.972572 0.000000 2.785118 3.499874 3.183828 1.850388 4.117396 0.957671 3.981174 3.433540 4.235544 3.545850 4.464678 4.965259 4.191945 4.306678 2.800147 3.062211 0.000000 1.833152 2.527494 2.341914 2.236864 3.649955 1.540052 3.485888 2.770190 4.040790 3.500397 3.960744 4.882475 3.581122 3.814074 3.035649 3.063599 0.973368 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:-.0662,1.7528,.7824;-.2391,2.5351,1.3082;-.9216,1.4908,.3524;1.6453,-.6392,-.884;-1.9793,-.1127,-.5157;1.5462,1.5175,-1.9545;.5389,-.7853,2.0673;.389,.1294,1.7842;-1.2736,-1.601,-.6282;-.2786,-1.5992,-.7012;-.3098,-1.2162,1.94;-1.5948,-2.3643,-1.1085;-2.2317,.8367,-.3956;-2.4218,1.1716,-1.2731;1.3405,-1.5099,-.5665;1.3599,-1.423,.402;1.8822,1.1802,-1.1236;1.2829,1.5224,-.4371; 1.5476486 1.4527544 1.2179882 -19.14655 -19.13953 -19.13207 -19.13135 -19.12176 -19.11316 -1.04529 -1.03051 -1.02581 -1.01863 -1.01195 -0.99801 -0.56904 -0.55710 -0.54831 -0.54704 -0.53219 -0.52234 -0.44940 -0.43153 -0.40595 -0.39800 -0.39703 -0.37305 -0.34408 -0.33919 -0.33119 -0.32808 -0.32105 -0.30612 -0.01030 0.02882 0.03863 0.04074 0.06333 0.09630 0.10734 0.11234 0.12173 0.13142 0.14254 0.14694 0.15782 0.16941 0.17151 0.17876 0.19183 0.19785 0.21195 0.22437 0.22766 0.23181 0.23778 0.24520 0.25529 0.26496 0.26697 0.27936 0.28375 0.29799 0.31888 0.33577 0.38190 0.40289 0.42556 0.43819 0.47885 0.49567 0.51196 0.52845 0.53687 0.54001 0.54990 0.58723 0.59652 0.60067 0.62024 0.64471 0.89045 0.91194 0.94340 0.96239 0.96739 0.98647 0.99606 1.00450 1.01188 1.02950 1.03636 1.04545 1.06306 1.06960 1.07680 1.07979 1.08725 1.10370 1.20778 1.22635 1.25237 1.25594 1.27761 1.28956 1.31181 1.32497 1.35003 1.36797 1.37658 1.39885 1.41044 1.44579 1.45199 1.47265 1.52887 1.53778 1.54804 1.57979 1.61210 1.61957 1.66173 1.66663 1.71068 1.73115 1.74633 1.79046 1.79338 1.81287 2.00044 2.01970 2.02512 2.03626 2.06275 2.18266 2.25757 2.26774 2.29762 2.30698 2.33647 2.43070 2.46130 2.49751 2.51569 2.54519 2.55499 2.64543 2.67814 2.69017 2.71285 2.72577 2.76839 2.81447 3.06302 3.07788 3.09355 3.09701 3.10317 3.12050 3.14529 3.15263 3.16555 3.19049 3.19549 3.22461 3.29163 3.29623 3.30968 3.32563 3.33973 3.36350 3.64282 3.67228 3.70597 3.71926 3.75462 3.77795 3.87655 3.88304 3.89555 3.91193 3.92442 3.92990 4.95120 4.98455 4.99740 5.00253 5.01544 5.05184 5.34914 5.35467 5.36828 5.40671 5.44253 5.44913 5.64107 5.65271 5.67015 5.68702 5.70197 5.70426 49.86014 49.88026 49.90081 49.90514 49.92109 49.95659 1-A. -3.3378 2.3196 -2.3785 4.7094 -48.2157 -33.0762 -37.4319 3.3011 2.7455 1.1530 -8.6411 6.4984 2.1427 3.3011 2.7455 1.1530 -12.6337 12.8114 -27.4174 -20.3053 -4.2620 -7.7914 -13.6216 15.6490 0.6864 -1.4659 -599.9134 -406.2843 -348.6860 1.0835 45.1725 26.8293 31.1014 -22.7077 3.6035 -171.8626 -127.4138 -99.0257 -2.9583 17.7788 15.5608 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:-1.4436,-.8903,-.9538;-2.2001,-1.375,-1.2973;-.9805,-1.4954,-.3111;1.3363,1.0603,-.6397;.4409,-1.7344,1.3311;.7921,.5231,-3.0258;-1.5598,1.711,.1072;-1.6667,.7986,-.2234;1.2148,-.4296,2.0855;1.3166,.3183,1.4378;-2.0674,1.7588,.9224;1.9766,-.4124,2.6697;-.0559,-2.3713,.7587;.6145,-2.9274,.3505;1.2482,1.4835,.2346;.3207,1.7872,.246;.8959,.0626,-2.1881;.0147,-.287,-1.9575; 0.000000 0.961853 0.000000 0.996811 1.572992 0.000000 3.410505 4.343872 3.465186 0.000000 3.079620 3.743211 2.184957 3.534968 0.000000 3.359917 3.942490 3.819150 2.505650 4.919475 0.000000 2.811723 3.450471 3.285035 3.060832 4.167896 4.093616 0.000000 1.853512 2.482364 2.396008 3.043021 3.643367 3.738283 0.976321 0.000000 4.064018 4.898759 3.420339 3.108255 1.694248 5.216432 4.024252 3.891342 0.000000 3.846955 4.766007 3.409530 2.206116 2.234232 4.498951 3.461812 3.448264 0.994608 0.000000 3.305550 3.842522 3.645867 3.809676 4.319807 5.029108 0.961581 1.547711 4.112790 3.713834 0.000000 5.005590 5.840224 4.336218 3.678441 2.428643 5.892094 4.856109 4.807325 0.960213 1.577044 4.911356 0.000000 2.655534 3.133257 1.663345 3.958519 0.989921 4.839308 4.399052 3.688848 2.672985 3.094954 4.596810 3.408852 0.000000 3.175989 3.612070 2.243349 4.171742 1.553999 4.830785 5.128536 4.406414 3.099875 3.494229 5.429578 3.682312 0.961958 0.000000 3.780581 4.733709 3.760140 0.975264 3.494073 3.429336 2.820117 3.029130 2.662117 1.676315 3.397445 3.170896 4.102996 4.457655 0.000000 3.423582 4.328405 3.574728 1.531121 3.686879 3.539038 1.887126 2.268764 3.016181 2.137733 2.482220 3.668034 4.206847 4.724881 0.976087 0.000000 2.811529 3.527737 3.077582 1.894012 3.977538 0.961468 3.743783 3.311888 4.313685 3.659232 4.618845 4.999255 3.938747 3.932418 2.830674 3.038129 0.000000 1.870307 2.554346 2.271877 2.301910 3.618174 1.549752 3.276265 2.648155 4.219770 3.686418 4.100538 5.027554 3.424519 3.557879 3.075963 3.041621 0.975638 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:.7651,1.6766,.5862;1.0072,2.5339,.9489;-.2219,1.6901,.4472;.6679,-1.2105,-1.2269;-2.0723,.5782,.1101;2.2993,.4563,-2.1426;1.5359,-.7968,1.679;1.288,.1169,1.4402;-2.1468,-1.1143,.0881;-1.276,-1.483,-.22;1.1485,-.9591,2.544;-2.8378,-1.7019,-.2271;-1.8439,1.5414,.1102;-2.1073,1.8684,-.7553;.3043,-1.8781,-.616;.8042,-1.7259,.2084;1.3821,.4271,-1.8557;1.3267,.9888,-1.06; 1.5463721 1.3730725 1.1608912 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.46D-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 -1.31318208e+00 9.12613886e-01 -9.35770615e-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 0.001245201 0.004549777 -0.000139387 -0.002943107 -0.001495763 -0.001474124 -0.000590904 -0.001694087 0.000354507 0.000393428 0.000267643 -0.002567552 0.001059583 -0.000132746 0.000728092 0.002163332 -0.002858954 -0.002157353 0.001709979 0.003935359 -0.001106025 -0.000925289 -0.003196013 -0.002565424 -0.002138880 -0.000822714 0.000619180 0.001451901 0.001470782 -0.000609826 -0.000286064 -0.001671438 0.003684245 0.002183021 0.000182307 0.002804726 -0.002241193 0.000225366 0.000083950 0.002099871 -0.002984544 -0.000284064 0.001167218 0.000068712 0.001165487 -0.002503686 0.002033039 -0.000379829 0.001096017 0.004456294 0.001284955 -0.002940429 -0.002333020 0.000558443 0.004549777 0.001973084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842887800145 -458.842888276990 -0.000000476845 -458.842888275604 0.000000001386 -458.842888283857 -0.000000008253 -458.842888284005 -0.000000000148 -458.842888284012 -0.000000000007 -458.842888284 6 4.573798286309e+02 -1.675181427532e+03 4.641818967820e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9647.600S Fri Sep 30 02:23:50 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 -0.773819 0.298115 0.438559 0.403533 0.423700 0.250355 -0.608314 0.364862 -0.764380 0.428779 0.267476 0.299329 -0.676528 0.264191 -0.698844 0.334966 -0.621392 0.369413 -0.00000 -19.14693 -19.13144 -19.12945 -19.12543 -19.11864 -19.10360 -1.03995 -1.02121 -1.01799 -1.01529 -1.00474 -0.98778 -0.56414 -0.54737 -0.54284 -0.53858 -0.53137 -0.51242 -0.44290 -0.42538 -0.40073 -0.39716 -0.38901 -0.36373 -0.34467 -0.32990 -0.32289 -0.32046 -0.31586 -0.30155 -0.00380 0.03365 0.04068 0.04145 0.06020 0.10078 0.11456 0.11559 0.12500 0.13565 0.13753 0.14490 0.16127 0.16726 0.16956 0.18843 0.19107 0.20727 0.21082 0.21616 0.23420 0.23539 0.23982 0.24772 0.26389 0.26648 0.27039 0.27878 0.29761 0.30076 0.31934 0.35788 0.37946 0.39784 0.41209 0.42740 0.48705 0.49910 0.51056 0.52175 0.53562 0.55741 0.56728 0.58920 0.59359 0.60112 0.61906 0.64001 0.90827 0.93295 0.94563 0.96534 0.98276 1.00480 1.00950 1.01820 1.02990 1.03650 1.05086 1.05307 1.06562 1.07233 1.07766 1.08916 1.09796 1.11676 1.20361 1.22671 1.25085 1.26878 1.28557 1.30092 1.31105 1.32583 1.34085 1.34278 1.36160 1.38397 1.41054 1.41790 1.44007 1.47012 1.49635 1.52583 1.57453 1.57796 1.58381 1.63228 1.64630 1.68617 1.70511 1.72937 1.75058 1.79111 1.79960 1.83772 2.00337 2.01783 2.02125 2.03079 2.04265 2.20344 2.25827 2.27721 2.29754 2.31598 2.33956 2.41209 2.45072 2.47505 2.50320 2.50527 2.54226 2.64549 2.66513 2.69073 2.73263 2.74370 2.75753 2.78792 3.06549 3.08399 3.09665 3.10243 3.11249 3.13194 3.13883 3.14192 3.15331 3.17356 3.19929 3.20691 3.28678 3.30167 3.30743 3.31968 3.33044 3.37153 3.65712 3.68447 3.69991 3.71224 3.73955 3.77113 3.88107 3.89246 3.90381 3.91268 3.92413 3.93092 4.95993 4.98493 4.98813 5.00462 5.00855 5.03305 5.35562 5.36851 5.37348 5.39295 5.45154 5.46895 5.63539 5.64275 5.65692 5.67753 5.68747 5.69467 49.85942 49.87003 49.88500 49.91005 49.92503 49.95330 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 -0.747364 0.299063 0.427220 0.353845 0.417219 0.270924 -0.625035 0.365257 -0.726621 0.414351 0.259578 0.291481 -0.660804 0.256726 -0.664868 0.350970 -0.636039 0.354097 0.00000 8.23293200e-03 1.08513501e+00 7.82968761e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0209 2.7581 0.1990 2.7654 -35.4484 -37.8340 -37.2376 7.1557 2.0600 -1.4618 1.3916 -0.9940 -0.3976 7.1557 2.0600 -1.4618 -9.0277 28.4248 19.4504 -3.5188 -1.7026 -30.8359 7.7852 -0.4637 6.4735 5.0924 -505.7277 -455.6017 -290.2787 63.5299 -21.1377 44.3528 -3.6536 0.7286 -11.0634 -147.2558 -133.1195 -127.0253 -3.2314 30.1144 -0.7469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8428883 8.759E-9 7.532E-6 1.5698705,-4.4739601,2.9040896,-1.6989693,3.2559445,1.9332712 C01 [X(H12O6)] -0.5351722 -0.8488623 -0.4204041 0.000019029 0.000000007 -0.000007811 0.000000394 0.000000293 0.000001813 -0.000010114 -0.000000625 0.000005006 0.000008360 0.000007967 0.000006554 -0.000008663 0.000002625 -0.000000056 -0.000002716 -0.000003943 0.000008094 0.000009053 -0.000004497 -0.000007828 -0.000001988 0.000009665 0.000005128 -0.000000556 -0.000005813 -0.000000615 0.000001004 0.000019500 -0.000002339 -0.000000616 0.000001425 0.000000864 -0.000001812 0.000001500 -0.000000466 0.000010856 -0.000005760 0.000000618 -0.000005347 -0.000000941 0.000000295 0.000001135 -0.000011866 -0.000017105 -0.000009653 -0.000010400 0.000021591 -0.000001291 -0.000000231 -0.000009567 -0.000007076 0.000001095 -0.000004175 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:-1.4436,-.8903,-.9538;-2.2001,-1.375,-1.2973;-.9805,-1.4954,-.3111;1.3363,1.0603,-.6397;.4409,-1.7344,1.3311;.7921,.5231,-3.0258;-1.5598,1.711,.1072;-1.6667,.7986,-.2234;1.2148,-.4296,2.0855;1.3166,.3183,1.4378;-2.0674,1.7588,.9224;1.9766,-.4124,2.6697;-.0559,-2.3713,.7587;.6145,-2.9274,.3505;1.2482,1.4835,.2346;.3207,1.7872,.246;.8959,.0626,-2.1881;.0147,-.287,-1.9575; Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 6Agua-solo CONF36 gas EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.8903,-.9538;-2.2001,-1.375,-1.2973;-.9805,-1.4954,-.3111;1.3363,1.0603,-.6397;.4409,-1.7344,1.3311;.7921,.5231,-3.0258;-1.5598,1.711,.1072;-1.6667,.7986,-.2234;1.2148,-.4296,2.0855;1.3166,.3183,1.4378;-2.0674,1.7588,.9224;1.9766,-.4124,2.6697;-.0559,-2.3713,.7587;.6145,-2.9274,.3505;1.2482,1.4835,.2346;.3207,1.7872,.246;.8959,.0626,-2.1881;.0147,-.287,-1.9575; Optimization 6Agua-solo CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF36/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 13 15 17 2 3 8 18 13 15 17 9 13 17 8 11 16 10 12 15 14 16 18 0.9619 0.9968 1.8535 1.8703 1.6633 0.9753 1.894 1.6942 0.9899 0.9615 0.9763 0.9616 1.8871 0.9946 0.9602 1.6763 0.962 0.9761 0.9756 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 8 15 8 8 11 5 5 10 3 3 5 4 4 10 7 4 4 6 1 1 1 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 3 8 18 8 18 18 17 11 16 16 10 12 12 5 14 14 10 16 16 15 6 18 18 106.8397 120.3468 125.7381 110.7921 100.3476 90.6543 160.1257 106.0008 99.889 117.4952 109.6275 130.3318 107.5454 108.1782 114.7651 105.5201 109.7665 103.376 104.2788 158.9894 119.0157 101.8614 106.2645 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 9 1 9 1 1 9 1 9 1 3 5 8 10 18 3 5 8 10 18 13 13 7 15 17 13 13 7 15 17 4 6 4 1 9 4 6 4 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.0212 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 170.055 166.4173 170.5587 161.294 180.0672 184.352 178.679 178.0805 181.908 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 18 18 2 2 8 8 18 18 2 2 3 3 8 8 17 17 15 15 10 10 12 12 8 11 5 5 12 12 4 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 9 9 9 9 7 7 9 9 9 9 15 15 7 7 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 15 15 17 17 13 13 13 13 16 16 15 15 15 15 16 16 11 16 11 16 11 16 5 14 5 14 5 14 4 6 4 6 4 6 10 16 6 18 3 14 3 14 15 15 4 16 4 16 7 7 66.0575 -173.2089 -62.3936 58.34 -162.0837 -41.3502 -157.0885 87.0629 -22.6538 -138.5024 70.3281 -45.5206 169.626 46.16 -71.4329 165.101 39.263 -84.2031 74.0542 -36.7297 111.1498 -5.1939 -30.4749 90.3565 -165.2923 -44.4609 -6.3785 107.5859 -33.1581 75.3336 114.1745 -137.3337 53.1019 -61.6833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00038 0.00044 0.00086 0.00183 0.00221 0.00301 0.00378 0.00424 0.00535 0.00612 0.00714 0.00873 0.00916 0.01045 0.01227 0.01253 0.01291 0.01386 0.01422 0.01572 0.01722 0.01802 0.02002 0.02181 0.02331 0.02403 0.02555 0.02814 0.02953 0.04718 0.04853 0.06132 0.07263 0.08213 0.08301 0.40653 0.41879 0.43438 0.44982 0.45583 0.47362 0.48435 0.53978 0.54054 0.54146 0.54179 0.54619 Angle between quadratic step and forces= 71.86 degrees. 1 2 3 0.00173031 0.00000185 0.00000000 0.00000189 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.81764 1.88370 3.50263 3.53437 3.14327 1.84298 3.57916 3.20167 1.87068 1.81691 1.84498 1.81713 3.56615 1.87954 1.81454 3.16778 1.81784 1.84454 1.84369 1.86471 2.10045 2.19454 1.93369 1.75140 1.58222 2.79472 1.85006 1.74339 2.05068 1.91336 2.27472 1.87702 1.88807 2.00303 1.84167 1.91579 1.80425 1.82001 2.77489 2.07722 1.77782 1.85467 3.01979 2.96802 2.90453 2.97681 2.81511 3.14277 3.21755 3.11854 3.10809 3.17489 1.15292 -3.02307 -1.08897 1.01822 -2.82889 -0.72170 -2.74171 1.51953 -0.39538 -2.41732 1.22746 -0.79448 2.96053 0.80564 -1.24674 2.88156 0.68527 -1.46962 1.29249 -0.64105 1.93993 -0.09065 -0.53189 1.57702 -2.88489 -0.77599 -0.11133 1.87773 -0.57872 1.31482 1.99272 -2.39693 0.92680 -1.07658 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00039 -0.00035 -0.00013 -0.00047 0.00052 -0.00088 -0.00017 -0.00036 0.00034 -0.00205 -0.00134 -0.00108 -0.00144 -0.00191 -0.00227 -0.00177 -0.00213 0.00002 0.00129 0.00177 0.00303 0.00141 0.00267 0.00157 0.00185 -0.00369 -0.00306 0.00160 0.00217 -0.00045 0.00012 0.00363 0.00398 -0.00096 -0.00093 0.00098 0.00102 -0.00251 -0.00324 0.00000 -0.00001 0.00027 -0.00046 0.00012 -0.00002 0.00062 -0.00007 -0.00001 -0.00001 -0.00002 0.00000 -0.00086 0.00006 -0.00001 -0.00057 -0.00002 0.00003 0.00001 -0.00009 -0.00023 -0.00043 -0.00030 0.00179 -0.00048 -0.00050 0.00006 0.00006 0.00059 0.00065 0.00058 0.00009 -0.00023 0.00050 0.00010 0.00083 0.00003 -0.00054 0.00049 -0.00075 -0.00020 -0.00009 0.00031 -0.00007 -0.00043 -0.00016 0.00070 -0.00039 -0.00034 -0.00013 -0.00047 0.00052 -0.00088 -0.00017 -0.00036 0.00034 -0.00205 -0.00134 -0.00108 -0.00144 -0.00191 -0.00227 -0.00177 -0.00213 0.00002 0.00129 0.00177 0.00303 0.00141 0.00267 0.00157 0.00185 -0.00369 -0.00306 0.00160 0.00217 -0.00045 0.00012 0.00363 0.00398 -0.00096 -0.00093 0.00098 0.00102 -0.00252 -0.00324 1.81764 1.88369 3.50290 3.53391 3.14339 1.84296 3.57979 3.20160 1.87067 1.81690 1.84496 1.81713 3.56529 1.87960 1.81453 3.16720 1.81782 1.84456 1.84370 1.86462 2.10022 2.19412 1.93338 1.75318 1.58173 2.79422 1.85012 1.74345 2.05127 1.91401 2.27530 1.87711 1.88784 2.00353 1.84177 1.91662 1.80428 1.81947 2.77538 2.07647 1.77761 1.85458 3.02010 2.96795 2.90410 2.97665 2.81581 3.14237 3.21720 3.11840 3.10762 3.17541 1.15204 -3.02324 -1.08934 1.01857 -2.83094 -0.72304 -2.74279 1.51809 -0.39729 -2.41959 1.22569 -0.79662 2.96056 0.80693 -1.24497 2.88458 0.68668 -1.46695 1.29406 -0.63921 1.93624 -0.09371 -0.53028 1.57919 -2.88534 -0.77587 -0.10770 1.88171 -0.57968 1.31389 1.99370 -2.39590 0.92429 -1.07981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.007563 0.001730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.429270e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.7907600706 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) -0.0139462354 0.000000 0.961853 0.000000 0.996811 1.572992 0.000000 3.410505 4.343872 3.465186 0.000000 3.079620 3.743211 2.184957 3.534968 0.000000 3.359917 3.942490 3.819150 2.505650 4.919475 0.000000 2.811723 3.450471 3.285035 3.060832 4.167896 4.093616 0.000000 1.853512 2.482364 2.396008 3.043021 3.643367 3.738283 0.976321 0.000000 4.064018 4.898759 3.420339 3.108255 1.694248 5.216432 4.024252 3.891342 0.000000 3.846955 4.766007 3.409530 2.206116 2.234232 4.498951 3.461812 3.448264 0.994608 0.000000 3.305550 3.842522 3.645867 3.809676 4.319807 5.029108 0.961581 1.547711 4.112790 3.713834 0.000000 5.005590 5.840224 4.336218 3.678441 2.428643 5.892094 4.856109 4.807325 0.960213 1.577044 4.911356 0.000000 2.655534 3.133257 1.663345 3.958519 0.989921 4.839308 4.399052 3.688848 2.672985 3.094954 4.596810 3.408852 0.000000 3.175989 3.612070 2.243349 4.171742 1.553999 4.830785 5.128536 4.406414 3.099875 3.494229 5.429578 3.682312 0.961958 0.000000 3.780581 4.733709 3.760140 0.975264 3.494073 3.429336 2.820117 3.029130 2.662117 1.676315 3.397445 3.170896 4.102996 4.457655 0.000000 3.423582 4.328405 3.574728 1.531121 3.686879 3.539038 1.887126 2.268764 3.016181 2.137733 2.482220 3.668034 4.206847 4.724881 0.976087 0.000000 2.811529 3.527737 3.077582 1.894012 3.977538 0.961468 3.743783 3.311888 4.313685 3.659232 4.618845 4.999255 3.938747 3.932418 2.830674 3.038129 0.000000 1.870307 2.554346 2.271877 2.301910 3.618174 1.549752 3.276265 2.648155 4.219770 3.686418 4.100538 5.027554 3.424519 3.557879 3.075963 3.041621 0.975638 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:.7651,1.6766,.5862;1.0072,2.5339,.9489;-.2219,1.6901,.4472;.6679,-1.2105,-1.2269;-2.0723,.5782,.1101;2.2993,.4563,-2.1426;1.5359,-.7968,1.679;1.288,.1169,1.4402;-2.1468,-1.1143,.0881;-1.276,-1.483,-.22;1.1485,-.9591,2.544;-2.8378,-1.7019,-.2271;-1.8439,1.5414,.1102;-2.1073,1.8684,-.7553;.3043,-1.8781,-.616;.8042,-1.7259,.2084;1.3821,.4271,-1.8557;1.3267,.9888,-1.06; 1.5463721 1.3730725 1.1608912 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.46D-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 -458.842888284025 -458.842888284 1 4.573798265645e+02 -1.675181408473e+03 4.641818797895e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.55D+01 1.15D+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= 1.11D+00 2.04D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.04D-02 1.29D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.89D-05 8.96D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.07D-08 1.93D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.84D-11 5.51D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.96D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.058 1.002 53.438 0.115 -0.456 50.141 61.467 1.530 61.366 0.017 -0.321 59.529 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1284.300S Fri Sep 30 02:26:45 2022 -19.14693 -19.13144 -19.12945 -19.12543 -19.11864 -19.10360 -1.03995 -1.02121 -1.01799 -1.01529 -1.00474 -0.98778 -0.56414 -0.54737 -0.54284 -0.53858 -0.53137 -0.51242 -0.44290 -0.42538 -0.40073 -0.39716 -0.38901 -0.36373 -0.34467 -0.32990 -0.32289 -0.32046 -0.31586 -0.30155 -0.00380 0.03365 0.04068 0.04145 0.06020 0.10078 0.11456 0.11559 0.12500 0.13565 0.13753 0.14490 0.16127 0.16726 0.16956 0.18843 0.19107 0.20727 0.21082 0.21616 0.23420 0.23539 0.23982 0.24772 0.26389 0.26648 0.27039 0.27878 0.29761 0.30076 0.31934 0.35788 0.37946 0.39784 0.41209 0.42740 0.48705 0.49910 0.51056 0.52175 0.53562 0.55741 0.56728 0.58920 0.59359 0.60112 0.61906 0.64001 0.90827 0.93295 0.94563 0.96534 0.98276 1.00480 1.00950 1.01820 1.02990 1.03650 1.05086 1.05307 1.06562 1.07233 1.07766 1.08916 1.09796 1.11676 1.20361 1.22671 1.25085 1.26878 1.28557 1.30092 1.31105 1.32583 1.34085 1.34278 1.36160 1.38397 1.41054 1.41790 1.44007 1.47012 1.49635 1.52583 1.57453 1.57796 1.58381 1.63228 1.64630 1.68617 1.70511 1.72937 1.75058 1.79111 1.79960 1.83772 2.00337 2.01783 2.02125 2.03079 2.04265 2.20344 2.25827 2.27721 2.29754 2.31598 2.33956 2.41209 2.45072 2.47505 2.50320 2.50527 2.54226 2.64549 2.66513 2.69073 2.73263 2.74370 2.75753 2.78792 3.06549 3.08399 3.09665 3.10243 3.11249 3.13194 3.13883 3.14192 3.15331 3.17356 3.19929 3.20691 3.28678 3.30167 3.30743 3.31968 3.33044 3.37153 3.65712 3.68447 3.69991 3.71224 3.73955 3.77113 3.88107 3.89246 3.90381 3.91268 3.92413 3.93092 4.95993 4.98493 4.98813 5.00462 5.00855 5.03305 5.35562 5.36851 5.37348 5.39295 5.45154 5.46895 5.63539 5.64275 5.65692 5.67753 5.68747 5.69467 49.85942 49.87003 49.88500 49.91005 49.92503 49.95330 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 -0.747364 0.299063 0.427220 0.353846 0.417219 0.270924 -0.625035 0.365257 -0.726621 0.414351 0.259578 0.291481 -0.660803 0.256726 -0.664868 0.350970 -0.636039 0.354097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.021081 -0.000201 -0.020790 0.013142 0.039948 -0.011018 0.00000 8.23313288e-03 1.08513506e+00 7.82966300e-02 5.40583676e+01 1.00240565e+00 5.34382092e+01 1.14882639e-01 -4.55568220e-01 5.01406370e+01 -3.2754 -2.2584 -0.0009 -0.0008 0.0008 3.1360 34.6866 42.7491 54.2698 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 34.6727 42.7476 54.2696 71.2407 91.3667 183.2680 196.2411 199.6420 208.1331 219.3736 235.6246 251.3740 260.8693 294.8866 309.0852 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48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.8903,-.9538;-2.2001,-1.375,-1.2973;-.9805,-1.4954,-.3111;1.3363,1.0603,-.6397;.4409,-1.7344,1.3311;.7921,.5231,-3.0258;-1.5598,1.711,.1072;-1.6667,.7986,-.2234;1.2148,-.4296,2.0855;1.3166,.3183,1.4378;-2.0674,1.7588,.9224;1.9766,-.4124,2.6697;-.0559,-2.3713,.7587;.6145,-2.9274,.3505;1.2482,1.4835,.2346;.3207,1.7872,.246;.8959,.0626,-2.1881;.0147,-.287,-1.9575; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.7907600706 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) -0.0139462354 0.000000 0.961853 0.000000 0.996811 1.572992 0.000000 3.410505 4.343872 3.465186 0.000000 3.079620 3.743211 2.184957 3.534968 0.000000 3.359917 3.942490 3.819150 2.505650 4.919475 0.000000 2.811723 3.450471 3.285035 3.060832 4.167896 4.093616 0.000000 1.853512 2.482364 2.396008 3.043021 3.643367 3.738283 0.976321 0.000000 4.064018 4.898759 3.420339 3.108255 1.694248 5.216432 4.024252 3.891342 0.000000 3.846955 4.766007 3.409530 2.206116 2.234232 4.498951 3.461812 3.448264 0.994608 0.000000 3.305550 3.842522 3.645867 3.809676 4.319807 5.029108 0.961581 1.547711 4.112790 3.713834 0.000000 5.005590 5.840224 4.336218 3.678441 2.428643 5.892094 4.856109 4.807325 0.960213 1.577044 4.911356 0.000000 2.655534 3.133257 1.663345 3.958519 0.989921 4.839308 4.399052 3.688848 2.672985 3.094954 4.596810 3.408852 0.000000 3.175989 3.612070 2.243349 4.171742 1.553999 4.830785 5.128536 4.406414 3.099875 3.494229 5.429578 3.682312 0.961958 0.000000 3.780581 4.733709 3.760140 0.975264 3.494073 3.429336 2.820117 3.029130 2.662117 1.676315 3.397445 3.170896 4.102996 4.457655 0.000000 3.423582 4.328405 3.574728 1.531121 3.686879 3.539038 1.887126 2.268764 3.016181 2.137733 2.482220 3.668034 4.206847 4.724881 0.976087 0.000000 2.811529 3.527737 3.077582 1.894012 3.977538 0.961468 3.743783 3.311888 4.313685 3.659232 4.618845 4.999255 3.938747 3.932418 2.830674 3.038129 0.000000 1.870307 2.554346 2.271877 2.301910 3.618174 1.549752 3.276265 2.648155 4.219770 3.686418 4.100538 5.027554 3.424519 3.557879 3.075963 3.041621 0.975638 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:.7651,1.6766,.5862;1.0072,2.5339,.9489;-.2219,1.6901,.4472;.6679,-1.2105,-1.2269;-2.0723,.5782,.1101;2.2993,.4563,-2.1426;1.5359,-.7968,1.679;1.288,.1169,1.4402;-2.1468,-1.1143,.0881;-1.276,-1.483,-.22;1.1485,-.9591,2.544;-2.8378,-1.7019,-.2271;-1.8439,1.5414,.1102;-2.1073,1.8684,-.7553;.3043,-1.8781,-.616;.8042,-1.7259,.2084;1.3821,.4271,-1.8557;1.3267,.9888,-1.06; 1.5463721 1.3730725 1.1608912 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.46D-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 -458.842888284023 -458.842888284 1 4.573798295410e+02 -1.675181409556e+03 4.641818778954e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT32S Fri Sep 30 02:26:50 2022 -19.14693 -19.13144 -19.12945 -19.12543 -19.11864 -19.10360 -1.03995 -1.02121 -1.01799 -1.01529 -1.00474 -0.98778 -0.56414 -0.54737 -0.54284 -0.53858 -0.53137 -0.51242 -0.44290 -0.42538 -0.40073 -0.39716 -0.38901 -0.36373 -0.34467 -0.32990 -0.32289 -0.32046 -0.31586 -0.30155 -0.00380 0.03365 0.04068 0.04145 0.06020 0.10078 0.11456 0.11559 0.12500 0.13565 0.13753 0.14490 0.16127 0.16726 0.16956 0.18843 0.19107 0.20727 0.21082 0.21616 0.23420 0.23539 0.23982 0.24772 0.26389 0.26648 0.27039 0.27878 0.29761 0.30076 0.31934 0.35788 0.37946 0.39784 0.41209 0.42740 0.48705 0.49910 0.51056 0.52175 0.53562 0.55741 0.56728 0.58920 0.59359 0.60112 0.61906 0.64001 0.90827 0.93295 0.94563 0.96534 0.98276 1.00480 1.00950 1.01820 1.02990 1.03650 1.05086 1.05307 1.06562 1.07233 1.07766 1.08916 1.09796 1.11676 1.20361 1.22671 1.25085 1.26878 1.28557 1.30092 1.31105 1.32583 1.34085 1.34278 1.36160 1.38397 1.41054 1.41790 1.44007 1.47012 1.49635 1.52583 1.57453 1.57796 1.58381 1.63228 1.64630 1.68617 1.70511 1.72937 1.75058 1.79111 1.79960 1.83772 2.00337 2.01783 2.02125 2.03079 2.04265 2.20344 2.25827 2.27721 2.29754 2.31598 2.33956 2.41209 2.45072 2.47505 2.50320 2.50527 2.54226 2.64549 2.66513 2.69073 2.73263 2.74370 2.75753 2.78792 3.06549 3.08399 3.09665 3.10243 3.11249 3.13194 3.13883 3.14192 3.15331 3.17356 3.19929 3.20691 3.28678 3.30167 3.30743 3.31968 3.33044 3.37153 3.65712 3.68447 3.69991 3.71224 3.73955 3.77113 3.88107 3.89246 3.90381 3.91268 3.92413 3.93092 4.95993 4.98493 4.98813 5.00462 5.00855 5.03305 5.35562 5.36851 5.37348 5.39295 5.45154 5.46895 5.63539 5.64275 5.65692 5.67753 5.68747 5.69467 49.85942 49.87003 49.88500 49.91005 49.92503 49.95330 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 -0.747364 0.299063 0.427220 0.353845 0.417219 0.270924 -0.625035 0.365257 -0.726621 0.414351 0.259578 0.291481 -0.660804 0.256726 -0.664868 0.350970 -0.636039 0.354097 -0.00000 0.0209 2.7581 0.1990 2.7654 -35.4484 -37.8340 -37.2376 7.1557 2.0600 -1.4618 1.3916 -0.9940 -0.3976 7.1557 2.0600 -1.4618 -9.0277 28.4248 19.4504 -3.5188 -1.7026 -30.8359 7.7852 -0.4637 6.4735 5.0924 -505.7277 -455.6017 -290.2787 63.5299 -21.1377 44.3528 -3.6536 0.7286 -11.0634 -147.2558 -133.1195 -127.0253 -3.2314 30.1144 -0.7469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428883 RMSD=1.470e-09 Dipole=-0.5351721,-0.8488623,-0.4204043 Quadrupole=1.5698709,-4.4739605,2.9040896,-1.6989696,3.2559452,1.9332716 PG=C01 [X(H12O6)] 0 -1.44360742 -0.8902546995 -0.9537534585 0 -2.200063821 -1.3749585945 -1.297259313 0 -0.980546526 -1.4953615581 -0.3110622191 0 1.3363361516 1.0603361608 -0.6396586065 0 0.4408515854 -1.7343742255 1.331051591 0 0.7920868241 0.5230879878 -3.0257511365 0 -1.5597875339 1.7110421827 0.1071617336 0 -1.6666962867 0.7986234251 -0.2233908312 0 1.2147909506 -0.4296449816 2.08548936 0 1.3166204144 0.3182877098 1.437821666 0 -2.0674403522 1.7587944764 0.9224205214 0 1.976607747 -0.4123754104 2.6697377746 0 -0.0558940751 -2.3712850738 0.7587480246 0 0.6145158217 -2.9273920397 0.3505104001 0 1.2482406924 1.4834638082 0.2346083648 0 0.3206806434 1.7871865149 0.2460410359 0 0.8958520615 0.0625992557 -2.1881338228 0 0.0146758461 -0.2869858112 -1.9575081534 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.8903,-.9538;-2.2001,-1.375,-1.2973;-.9805,-1.4954,-.3111;1.3363,1.0603,-.6397;.4409,-1.7344,1.3311;.7921,.5231,-3.0258;-1.5598,1.711,.1072;-1.6667,.7986,-.2234;1.2148,-.4296,2.0855;1.3166,.3183,1.4378;-2.0674,1.7588,.9224;1.9766,-.4124,2.6697;-.0559,-2.3713,.7587;.6145,-2.9274,.3505;1.2482,1.4835,.2346;.3207,1.7872,.246;.8959,.0626,-2.1881;.0147,-.287,-1.9575; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.7907600706 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) -0.0139462354 0.000000 0.961853 0.000000 0.996811 1.572992 0.000000 3.410505 4.343872 3.465186 0.000000 3.079620 3.743211 2.184957 3.534968 0.000000 3.359917 3.942490 3.819150 2.505650 4.919475 0.000000 2.811723 3.450471 3.285035 3.060832 4.167896 4.093616 0.000000 1.853512 2.482364 2.396008 3.043021 3.643367 3.738283 0.976321 0.000000 4.064018 4.898759 3.420339 3.108255 1.694248 5.216432 4.024252 3.891342 0.000000 3.846955 4.766007 3.409530 2.206116 2.234232 4.498951 3.461812 3.448264 0.994608 0.000000 3.305550 3.842522 3.645867 3.809676 4.319807 5.029108 0.961581 1.547711 4.112790 3.713834 0.000000 5.005590 5.840224 4.336218 3.678441 2.428643 5.892094 4.856109 4.807325 0.960213 1.577044 4.911356 0.000000 2.655534 3.133257 1.663345 3.958519 0.989921 4.839308 4.399052 3.688848 2.672985 3.094954 4.596810 3.408852 0.000000 3.175989 3.612070 2.243349 4.171742 1.553999 4.830785 5.128536 4.406414 3.099875 3.494229 5.429578 3.682312 0.961958 0.000000 3.780581 4.733709 3.760140 0.975264 3.494073 3.429336 2.820117 3.029130 2.662117 1.676315 3.397445 3.170896 4.102996 4.457655 0.000000 3.423582 4.328405 3.574728 1.531121 3.686879 3.539038 1.887126 2.268764 3.016181 2.137733 2.482220 3.668034 4.206847 4.724881 0.976087 0.000000 2.811529 3.527737 3.077582 1.894012 3.977538 0.961468 3.743783 3.311888 4.313685 3.659232 4.618845 4.999255 3.938747 3.932418 2.830674 3.038129 0.000000 1.870307 2.554346 2.271877 2.301910 3.618174 1.549752 3.276265 2.648155 4.219770 3.686418 4.100538 5.027554 3.424519 3.557879 3.075963 3.041621 0.975638 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:.7651,1.6766,.5862;1.0072,2.5339,.9489;-.2219,1.6901,.4472;.6679,-1.2105,-1.2269;-2.0723,.5782,.1101;2.2993,.4563,-2.1426;1.5359,-.7968,1.679;1.288,.1169,1.4402;-2.1468,-1.1143,.0881;-1.276,-1.483,-.22;1.1485,-.9591,2.544;-2.8378,-1.7019,-.2271;-1.8439,1.5414,.1102;-2.1073,1.8684,-.7553;.3043,-1.8781,-.616;.8042,-1.7259,.2084;1.3821,.4271,-1.8557;1.3267,.9888,-1.06; 1.5463721 1.3730725 1.1608912 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.46D-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 -458.842888284024 -458.842888284 1 4.573798295410e+02 -1.675181409556e+03 4.641818778954e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.3093 169.63 0.0286 0.000 30 31 0.69385 -458.574276388 2 Singlet-A 7.6382 162.32 0.0163 0.000 27 31 0.14195 28 31 0.24204 29 31 0.61045 29 32 0.15915 3 Singlet-A 7.6822 161.39 0.0444 0.000 27 31 0.24748 27 34 0.12054 28 31 0.56239 29 31 -0.27348 4 Singlet-A 7.7339 160.31 0.0539 0.000 27 31 0.60076 28 31 -0.28214 28 34 0.11100 5 Singlet-A 7.8868 157.20 0.0504 0.000 26 31 0.66312 26 32 0.13188 6 Singlet-A 8.1659 151.83 0.0809 0.000 25 31 0.66981 26 32 -0.10046 7 Singlet-A 8.3441 148.59 0.0163 0.000 29 32 0.19655 30 32 0.63356 30 35 -0.10795 8 Singlet-A 8.4224 147.21 0.0165 0.000 27 31 0.11014 27 33 -0.12618 28 33 0.11281 29 32 0.24086 29 35 -0.10365 30 32 -0.15301 30 33 0.48414 30 34 -0.26437 9 Singlet-A 8.4435 146.84 0.0188 0.000 29 31 -0.16406 29 32 0.49540 29 33 0.14439 29 35 -0.18347 30 32 -0.20990 30 33 -0.23378 30 34 0.20901 10 Singlet-A 8.5490 145.03 0.0163 0.000 27 34 0.11824 28 34 0.11139 30 33 0.35617 30 34 0.55630 11 Singlet-A 8.6215 143.81 0.0128 0.000 24 31 -0.15964 27 31 -0.11839 27 32 -0.18416 27 34 0.39192 28 31 -0.13938 28 32 -0.25671 28 33 0.11052 28 34 0.33096 30 33 -0.12344 30 34 -0.14800 12 Singlet-A 8.7449 141.78 0.0133 0.000 24 31 0.21630 26 32 0.22906 27 32 -0.12850 27 33 0.28872 28 33 -0.22309 28 34 0.28961 29 33 -0.12336 30 33 0.17754 30 34 -0.17734 13 Singlet-A 8.7609 141.52 0.0050 0.000 24 31 0.11629 26 31 -0.13499 26 32 0.39268 26 35 0.11575 27 33 -0.15444 27 34 0.13790 28 33 0.25061 28 34 -0.10173 29 32 0.13842 29 33 -0.24766 29 35 0.18869 30 33 -0.10172 14 Singlet-A 8.8889 139.48 0.0092 0.000 24 31 0.43439 26 32 -0.24577 27 34 0.14439 28 32 0.32616 28 33 0.24391 30 35 0.10765 15 Singlet-A 8.9518 138.50 0.0056 0.000 24 31 0.13809 26 32 0.32699 29 32 -0.21380 29 33 0.53755 29 35 -0.11844 16 Singlet-A 8.9875 137.95 0.0062 0.000 24 31 -0.36635 26 32 0.10336 27 32 0.22017 27 34 0.12744 28 32 0.48407 28 34 0.16722 17 Singlet-A 9.0435 137.10 0.0093 0.000 24 31 0.17100 27 32 0.60082 27 33 0.13089 27 34 0.10630 28 32 -0.19145 28 34 0.11634 30 35 -0.14177 18 Singlet-A 9.1154 136.02 0.0018 0.000 27 34 -0.33523 28 32 -0.12186 28 33 0.15257 28 34 0.20643 29 34 0.45780 30 35 0.25628 19 Singlet-A 9.1245 135.88 0.0024 0.000 27 34 0.19218 28 34 -0.24469 29 34 0.50491 30 35 -0.31799 20 Singlet-A 9.1607 135.34 0.0048 0.000 27 33 0.10996 27 34 0.23590 28 33 -0.33859 28 34 -0.19061 30 35 0.49390 PT1294S Fri Sep 30 02:29:48 2022 -19.14693 -19.13144 -19.12945 -19.12543 -19.11864 -19.10360 -1.03995 -1.02121 -1.01799 -1.01529 -1.00474 -0.98778 -0.56414 -0.54737 -0.54284 -0.53858 -0.53137 -0.51242 -0.44290 -0.42538 -0.40073 -0.39716 -0.38901 -0.36373 -0.34467 -0.32990 -0.32289 -0.32046 -0.31586 -0.30155 -0.00380 0.03365 0.04068 0.04145 0.06020 0.10078 0.11456 0.11559 0.12500 0.13565 0.13753 0.14490 0.16127 0.16726 0.16956 0.18843 0.19107 0.20727 0.21082 0.21616 0.23420 0.23539 0.23982 0.24772 0.26389 0.26648 0.27039 0.27878 0.29761 0.30076 0.31934 0.35788 0.37946 0.39784 0.41209 0.42740 0.48705 0.49910 0.51056 0.52175 0.53562 0.55741 0.56728 0.58920 0.59359 0.60112 0.61906 0.64001 0.90827 0.93295 0.94563 0.96534 0.98276 1.00480 1.00950 1.01820 1.02990 1.03650 1.05086 1.05307 1.06562 1.07233 1.07766 1.08916 1.09796 1.11676 1.20361 1.22671 1.25085 1.26878 1.28557 1.30092 1.31105 1.32583 1.34085 1.34278 1.36160 1.38397 1.41054 1.41790 1.44007 1.47012 1.49635 1.52583 1.57453 1.57796 1.58381 1.63228 1.64630 1.68617 1.70511 1.72937 1.75058 1.79111 1.79960 1.83772 2.00337 2.01783 2.02125 2.03079 2.04265 2.20344 2.25827 2.27721 2.29754 2.31598 2.33956 2.41209 2.45072 2.47505 2.50320 2.50527 2.54226 2.64549 2.66513 2.69073 2.73263 2.74370 2.75753 2.78792 3.06549 3.08399 3.09665 3.10243 3.11249 3.13194 3.13883 3.14192 3.15331 3.17356 3.19929 3.20691 3.28678 3.30167 3.30743 3.31968 3.33044 3.37153 3.65712 3.68447 3.69991 3.71224 3.73955 3.77113 3.88107 3.89246 3.90381 3.91268 3.92413 3.93092 4.95993 4.98493 4.98813 5.00462 5.00855 5.03305 5.35562 5.36851 5.37348 5.39295 5.45154 5.46895 5.63539 5.64275 5.65692 5.67753 5.68747 5.69467 49.85942 49.87003 49.88500 49.91005 49.92503 49.95330 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 -0.747364 0.299063 0.427220 0.353845 0.417219 0.270924 -0.625035 0.365257 -0.726621 0.414351 0.259578 0.291481 -0.660804 0.256726 -0.664868 0.350970 -0.636039 0.354097 -0.00000 0.0209 2.7581 0.1990 2.7654 -35.4484 -37.8340 -37.2376 7.1557 2.0600 -1.4618 1.3916 -0.9940 -0.3976 7.1557 2.0600 -1.4618 -9.0277 28.4248 19.4504 -3.5188 -1.7026 -30.8359 7.7852 -0.4637 6.4735 5.0924 -505.7277 -455.6017 -290.2787 63.5299 -21.1377 44.3528 -3.6536 0.7286 -11.0634 -147.2558 -133.1195 -127.0253 -3.2314 30.1144 -0.7469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428883 RMSD=1.470e-09 PG=C01 [X(H12O6)] 0 -1.44360742 -0.8902546995 -0.9537534585 0 -2.200063821 -1.3749585945 -1.297259313 0 -0.980546526 -1.4953615581 -0.3110622191 0 1.3363361516 1.0603361608 -0.6396586065 0 0.4408515854 -1.7343742255 1.331051591 0 0.7920868241 0.5230879878 -3.0257511365 0 -1.5597875339 1.7110421827 0.1071617336 0 -1.6666962867 0.7986234251 -0.2233908312 0 1.2147909506 -0.4296449816 2.08548936 0 1.3166204144 0.3182877098 1.437821666 0 -2.0674403522 1.7587944764 0.9224205214 0 1.976607747 -0.4123754104 2.6697377746 0 -0.0558940751 -2.3712850738 0.7587480246 0 0.6145158217 -2.9273920397 0.3505104001 0 1.2482406924 1.4834638082 0.2346083648 0 0.3206806434 1.7871865149 0.2460410359 0 0.8958520615 0.0625992557 -2.1881338228 0 0.0146758461 -0.2869858112 -1.9575081534 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4436,-.8903,-.9538;-2.2001,-1.375,-1.2973;-.9805,-1.4954,-.3111;1.3363,1.0603,-.6397;.4409,-1.7344,1.3311;.7921,.5231,-3.0258;-1.5598,1.711,.1072;-1.6667,.7986,-.2234;1.2148,-.4296,2.0855;1.3166,.3183,1.4378;-2.0674,1.7588,.9224;1.9766,-.4124,2.6697;-.0559,-2.3713,.7587;.6145,-2.9274,.3505;1.2482,1.4835,.2346;.3207,1.7872,.246;.8959,.0626,-2.1881;.0147,-.287,-1.9575; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 294.7907600706 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) -0.0139462354 0.000000 0.961853 0.000000 0.996811 1.572992 0.000000 3.410505 4.343872 3.465186 0.000000 3.079620 3.743211 2.184957 3.534968 0.000000 3.359917 3.942490 3.819150 2.505650 4.919475 0.000000 2.811723 3.450471 3.285035 3.060832 4.167896 4.093616 0.000000 1.853512 2.482364 2.396008 3.043021 3.643367 3.738283 0.976321 0.000000 4.064018 4.898759 3.420339 3.108255 1.694248 5.216432 4.024252 3.891342 0.000000 3.846955 4.766007 3.409530 2.206116 2.234232 4.498951 3.461812 3.448264 0.994608 0.000000 3.305550 3.842522 3.645867 3.809676 4.319807 5.029108 0.961581 1.547711 4.112790 3.713834 0.000000 5.005590 5.840224 4.336218 3.678441 2.428643 5.892094 4.856109 4.807325 0.960213 1.577044 4.911356 0.000000 2.655534 3.133257 1.663345 3.958519 0.989921 4.839308 4.399052 3.688848 2.672985 3.094954 4.596810 3.408852 0.000000 3.175989 3.612070 2.243349 4.171742 1.553999 4.830785 5.128536 4.406414 3.099875 3.494229 5.429578 3.682312 0.961958 0.000000 3.780581 4.733709 3.760140 0.975264 3.494073 3.429336 2.820117 3.029130 2.662117 1.676315 3.397445 3.170896 4.102996 4.457655 0.000000 3.423582 4.328405 3.574728 1.531121 3.686879 3.539038 1.887126 2.268764 3.016181 2.137733 2.482220 3.668034 4.206847 4.724881 0.976087 0.000000 2.811529 3.527737 3.077582 1.894012 3.977538 0.961468 3.743783 3.311888 4.313685 3.659232 4.618845 4.999255 3.938747 3.932418 2.830674 3.038129 0.000000 1.870307 2.554346 2.271877 2.301910 3.618174 1.549752 3.276265 2.648155 4.219770 3.686418 4.100538 5.027554 3.424519 3.557879 3.075963 3.041621 0.975638 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:.7651,1.6766,.5862;1.0072,2.5339,.9489;-.2219,1.6901,.4472;.6679,-1.2105,-1.2269;-2.0723,.5782,.1101;2.2993,.4563,-2.1426;1.5359,-.7968,1.679;1.288,.1169,1.4402;-2.1468,-1.1143,.0881;-1.276,-1.483,-.22;1.1485,-.9591,2.544;-2.8378,-1.7019,-.2271;-1.8439,1.5414,.1102;-2.1073,1.8684,-.7553;.3043,-1.8781,-.616;.8042,-1.7259,.2084;1.3821,.4271,-1.8557;1.3267,.9888,-1.06; 1.5463721 1.3730725 1.1608912 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= 2.68D-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 -458.847821700993 -458.861985960185 -0.014164259192 -458.862080444225 -0.000094484040 -458.862135940748 -0.000055496523 -458.862150230364 -0.000014289617 -458.862150360457 -0.000000130093 -458.862150416872 -0.000000056415 -458.862150419414 -0.000000002542 -458.862150419451 -0.000000000038 -458.862150419 9 4.573276864996e+02 -1.675240261622e+03 4.642736108678e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT498.500S Fri Sep 30 02:30:57 2022 -19.14479 -19.13058 -19.12855 -19.12467 -19.11766 -19.10343 -1.03726 -1.01903 -1.01563 -1.01298 -1.00262 -0.98606 -0.56122 -0.54527 -0.54047 -0.53625 -0.52924 -0.51103 -0.44166 -0.42505 -0.40085 -0.39668 -0.38898 -0.36409 -0.34327 -0.32946 -0.32263 -0.32018 -0.31558 -0.30190 -0.00399 0.03260 0.04014 0.04079 0.05956 0.09945 0.11440 0.11529 0.12390 0.13521 0.13703 0.14433 0.16059 0.16651 0.16846 0.18672 0.18875 0.20512 0.20648 0.21351 0.23047 0.23075 0.23642 0.24341 0.26017 0.26314 0.26802 0.27629 0.29160 0.29857 0.31480 0.34960 0.36747 0.39029 0.39622 0.41080 0.47009 0.47143 0.48204 0.49663 0.50308 0.52845 0.53073 0.53912 0.54725 0.55715 0.58289 0.58709 0.59506 0.62001 0.63315 0.63563 0.65622 0.68612 0.70079 0.72965 0.73247 0.74686 0.77280 0.78480 0.79306 0.80752 0.81929 0.83255 0.84079 0.84887 0.86314 0.87331 0.88507 0.89900 0.91001 0.92109 0.93972 0.94034 0.95598 0.96362 0.98252 0.98844 0.99935 1.02387 1.03487 1.04176 1.05368 1.07057 1.07797 1.08149 1.09383 1.10418 1.11092 1.12637 1.13125 1.14766 1.15143 1.16230 1.18050 1.19956 1.20963 1.24421 1.25737 1.27056 1.29203 1.29910 1.30952 1.32545 1.32732 1.33948 1.35214 1.36988 1.39132 1.41531 1.43895 1.48603 1.50122 1.51588 1.53061 1.54917 1.55441 1.56783 1.57074 1.59079 1.61700 1.63972 1.69352 1.71168 1.73503 1.77498 1.79993 1.82331 1.87088 1.95431 1.99506 2.05001 2.09204 2.10547 2.20920 2.23021 2.23947 2.28068 2.69071 2.69368 2.70306 2.71573 2.72318 2.73576 2.78281 2.80421 2.85717 2.89463 2.90070 2.93704 3.06340 3.09953 3.12406 3.12648 3.15212 3.18101 3.21588 3.23219 3.25144 3.28363 3.29173 3.31921 3.33516 3.35039 3.35950 3.36406 3.38348 3.40404 3.41383 3.43000 3.44818 3.46195 3.47536 3.49802 3.50131 3.50780 3.52957 3.54132 3.56450 3.61744 3.75985 3.77985 3.80458 3.81535 3.82919 3.93589 3.99570 4.00610 4.01276 4.03442 4.04380 4.11775 4.14101 4.15432 4.17765 4.19051 4.23053 4.27521 4.30125 4.31541 4.32829 4.34168 4.36419 4.37958 4.62590 4.62724 4.63724 4.64182 4.66713 4.71253 4.79949 4.82322 4.83416 4.85242 4.86037 4.89508 5.05356 5.06746 5.08215 5.09100 5.10879 5.12148 5.12789 5.14443 5.17088 5.18175 5.20950 5.23453 5.25138 5.26443 5.26695 5.28621 5.29643 5.30369 5.31088 5.35795 5.36833 5.37486 5.38879 5.41425 5.42939 5.45312 5.47920 5.49443 5.50310 5.51559 5.53841 5.56584 5.57758 5.58257 5.59029 5.59791 5.61841 5.63670 5.65410 5.67872 5.72652 5.74881 5.77053 5.78481 5.81098 5.82084 5.84206 5.90406 6.91203 6.93333 6.95986 6.96704 6.97219 7.00778 7.01278 7.02092 7.05641 7.06425 7.08219 7.13694 14.34986 14.35625 14.35885 14.36763 14.37918 14.38652 14.39104 14.40874 14.41333 14.42889 14.43398 14.43540 14.43916 14.44745 14.45681 14.47595 14.48226 14.48892 14.65094 14.65683 14.67126 14.67309 14.68576 14.69569 15.03311 15.05437 15.06477 15.07274 15.07641 15.10424 49.98079 49.98958 50.01099 50.03037 50.04410 50.06236 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 -0.736163 0.252278 0.495057 0.351567 0.458270 0.231928 -0.626314 0.396746 -0.719067 0.472326 0.225046 0.235634 -0.687065 0.226044 -0.684191 0.349690 -0.620769 0.378983 -0.00000 0.0139 2.6013 0.1841 2.6078 -35.2884 -37.4544 -36.9549 6.6743 1.8978 -1.3488 1.2775 -0.8885 -0.3891 6.6743 1.8978 -1.3488 -8.5620 27.0834 17.8320 -3.4539 -1.8642 -29.1063 7.4718 -0.7374 6.5228 4.8009 -504.6526 -451.9627 -288.4893 60.8001 -20.7559 41.8341 -2.0500 -0.3665 -11.3379 -146.6243 -132.6103 -126.2206 -3.3136 29.8199 -1.6143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8621504 RMSD=5.535e-09 Dipole=-0.5027366,-0.8021527,-0.3955932 Quadrupole=1.4557236,-4.1663283,2.7106048,-1.5538782,3.0381102,1.8093643 PG=C01 [X(H12O6)] 0 -1.44360742 -0.8902546995 -0.9537534585 0 -2.200063821 -1.3749585945 -1.297259313 0 -0.980546526 -1.4953615581 -0.3110622191 0 1.3363361516 1.0603361608 -0.6396586065 0 0.4408515854 -1.7343742255 1.331051591 0 0.7920868241 0.5230879878 -3.0257511365 0 -1.5597875339 1.7110421827 0.1071617336 0 -1.6666962867 0.7986234251 -0.2233908312 0 1.2147909506 -0.4296449816 2.08548936 0 1.3166204144 0.3182877098 1.437821666 0 -2.0674403522 1.7587944764 0.9224205214 0 1.976607747 -0.4123754104 2.6697377746 0 -0.0558940751 -2.3712850738 0.7587480246 0 0.6145158217 -2.9273920397 0.3505104001 0 1.2482406924 1.4834638082 0.2346083648 0 0.3206806434 1.7871865149 0.2460410359 0 0.8958520615 0.0625992557 -2.1881338228 0 0.0146758461 -0.2869858112 -1.9575081534