Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-solo CONF11 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0098,.1791,1.7013;-1.0861,-.1377,1.7624;-2.5313,-.4315,2.224;1.1968,-.012,1.3251;-2.4055,.0339,-.0016;1.0099,.0148,-1.7297;.0042,-1.2308,-1.3168;.2027,-1.3726,-.3821;2.2089,1.12,.7319;1.9383,2.0146,.9448;-.919,-.8995,-1.3184;2.1021,1.0362,-.2515;-2.4731,-.105,-.9695;-2.4938,.7728,-1.3534;.5613,-.735,1.58;1.0135,-1.2799,2.2262;1.6592,.7618,-1.8219;2.357,.431,-2.3893; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212868/Gau-24919.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212868/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF11 #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 CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 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 0.9785 0.9581 1.7543 1.7618 1.6302 0.9958 0.9801 1.6534 0.994 0.966 0.9808 0.9586 0.9927 1.7799 1.6546 0.9583 0.9586 0.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 6 6 8 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 18 105.869 104.2826 110.7333 103.1315 108.5234 104.1591 113.0776 103.5964 105.5696 101.3432 105.4983 110.44 112.1552 124.3353 106.5135 102.2068 105.7335 115.1104 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 8 4 2 1 11 6 8 4 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.4841 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 173.5308 170.4297 170.7674 167.3457 169.7226 178.9496 179.1591 181.2284 178.4236 175.0525 182.584 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 5.5955 -107.7482 -106.6082 140.0481 -160.7731 -27.5274 83.9663 -142.7881 -93.8999 15.461 11.942 121.303 -9.0293 110.0182 99.8499 -141.1026 25.5987 -116.2093 -87.2835 130.9085 -1.8496 -114.8046 -118.6189 128.4261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 291.4680168328 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= 3.74D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00221 0.00302 0.00345 0.00496 0.00724 0.00843 0.00929 0.01271 0.01527 0.01665 0.01792 0.02380 0.02479 0.02752 0.03622 0.03800 0.03851 0.04259 0.05748 0.05980 0.06485 0.07156 0.07329 0.07586 0.08342 0.08686 0.08834 0.10003 0.10502 0.12276 0.13476 0.13958 0.15001 0.15565 0.18027 0.46850 0.47520 0.49036 0.50137 0.51698 0.52757 0.55124 0.55759 0.55826 0.55883 0.56001 0.60374 -6.94886401e-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 1.85069 1.81631 3.38971 3.41054 3.18027 1.87713 1.85170 3.20859 1.87503 1.83493 1.84983 1.81692 1.86986 3.46645 3.22843 1.81658 1.81751 1.81615 1.85927 1.88802 2.12704 1.82712 2.00723 1.82242 2.09190 1.84224 1.85636 1.76988 1.85280 2.09408 1.97658 2.18108 1.86069 1.79826 1.86104 2.15344 2.93944 2.98600 2.90461 2.92985 2.87588 2.92964 3.07776 3.12737 3.15113 3.12844 3.11252 3.22634 -0.04795 -2.20766 -2.16366 1.95981 -2.40815 -0.03418 1.57368 -2.33553 -1.63541 0.34208 0.26405 2.24153 -0.18126 2.06971 1.76999 -2.26222 0.47125 -2.06252 -1.59070 2.15872 0.05170 -2.00520 -2.13868 2.08760 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00008 0.00023 0.00022 -0.00001 0.00000 0.00016 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00027 0.00026 0.00001 0.00001 0.00000 0.00005 -0.00000 0.00041 0.00001 0.00013 -0.00001 0.00009 -0.00005 -0.00000 -0.00013 -0.00001 0.00020 0.00007 -0.00005 -0.00001 -0.00013 0.00003 0.00009 -0.00003 -0.00013 0.00015 0.00008 -0.00006 0.00005 0.00019 0.00006 0.00010 -0.00000 0.00029 -0.00012 -0.00006 -0.00024 -0.00048 -0.00066 0.00071 0.00077 0.00019 0.00025 -0.00006 -0.00006 -0.00002 -0.00002 -0.00008 -0.00003 -0.00002 0.00003 -0.00021 -0.00026 -0.00019 -0.00024 0.00023 0.00023 0.00014 0.00013 -0.00003 -0.00001 0.00008 0.00018 0.00005 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 -0.00000 -0.00004 0.00030 0.00031 -0.00001 -0.00001 -0.00001 0.00006 -0.00008 0.00023 0.00003 -0.00003 0.00002 -0.00007 0.00013 -0.00003 -0.00013 -0.00004 -0.00012 0.00000 -0.00011 -0.00001 0.00005 0.00002 -0.00022 0.00004 -0.00009 0.00030 -0.00000 0.00003 -0.00000 -0.00001 -0.00005 0.00020 -0.00001 -0.00024 0.00011 0.00034 0.00055 0.00005 0.00027 0.00013 -0.00004 -0.00016 -0.00033 -0.00030 -0.00053 -0.00027 -0.00050 -0.00019 -0.00042 -0.00016 -0.00039 0.00015 0.00026 0.00012 0.00024 -0.00001 0.00007 -0.00000 0.00008 -0.00004 -0.00001 0.00016 0.00040 0.00027 -0.00004 -0.00001 0.00011 -0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00057 0.00057 0.00000 0.00000 -0.00000 0.00011 -0.00008 0.00065 0.00004 0.00010 0.00001 0.00003 0.00008 -0.00003 -0.00027 -0.00005 0.00008 0.00007 -0.00015 -0.00002 -0.00008 0.00004 -0.00012 0.00001 -0.00022 0.00045 0.00008 -0.00003 0.00005 0.00018 0.00001 0.00030 -0.00002 0.00005 -0.00001 0.00028 0.00032 -0.00043 -0.00039 0.00084 0.00074 0.00003 -0.00007 -0.00036 -0.00059 -0.00029 -0.00052 -0.00028 -0.00045 -0.00018 -0.00036 -0.00007 0.00000 -0.00007 -0.00000 0.00021 0.00030 0.00013 0.00022 1.85066 1.81630 3.38987 3.41094 3.18054 1.87710 1.85169 3.20869 1.87502 1.83493 1.84981 1.81693 1.86981 3.46701 3.22900 1.81658 1.81751 1.81614 1.85938 1.88794 2.12769 1.82716 2.00733 1.82243 2.09193 1.84232 1.85633 1.76962 1.85275 2.09415 1.97665 2.18093 1.86067 1.79818 1.86108 2.15332 2.93945 2.98578 2.90506 2.92992 2.87585 2.92970 3.07793 3.12738 3.15143 3.12843 3.11257 3.22632 -0.04767 -2.20734 -2.16409 1.95942 -2.40731 -0.03345 1.57371 -2.33561 -1.63577 0.34149 0.26376 2.24101 -0.18154 2.06926 1.76981 -2.26258 0.47119 -2.06251 -1.59077 2.15872 0.05192 -2.00490 -2.13855 2.08782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.000880 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.433637e-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 0.9793 0.9611 1.7938 1.8048 1.6829 0.9933 0.9799 1.6979 0.9922 0.971 0.9789 0.9615 0.9895 1.8344 1.7084 0.9613 0.9618 0.9611 -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 18 106.5284 108.1753 121.8707 104.6861 115.0057 104.4169 119.8572 105.5524 106.3616 101.4069 106.1574 119.9818 113.2499 124.9668 106.6096 103.033 106.6296 123.3833 -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 8 4 2 1 11 6 8 4 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.4175 -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 = 0.0 171.0851 166.4217 167.8678 164.7756 167.8563 176.3426 179.185 180.5467 179.2466 178.3341 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 -2.7471 -126.4895 -123.9687 112.289 -137.9769 -1.9586 90.1654 -133.8162 -93.7021 19.5995 15.1288 128.4305 -10.3857 118.5857 101.4129 -129.6157 27.0008 -118.1735 -91.1404 123.6854 2.9622 -114.8893 -122.5376 -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) -0.0138198357 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:-2.0098,.1791,1.7013;-1.0861,-.1377,1.7624;-2.5313,-.4315,2.224;1.1968,-.012,1.325;-2.4055,.0339,-.0016;1.0099,.0148,-1.7297;.0041,-1.2308,-1.3168;.2027,-1.3726,-.3821;2.2089,1.12,.7319;1.9382,2.0146,.9448;-.919,-.8995,-1.3184;2.1021,1.0362,-.2515;-2.4731,-.105,-.9695;-2.4938,.7728,-1.3534;.5613,-.735,1.58;1.0135,-1.2799,2.2261;1.6592,.7618,-1.8219;2.357,.431,-2.3893; 0.000000 0.978454 0.000000 0.958088 1.545306 0.000000 3.234273 2.327813 3.857824 0.000000 1.754344 2.209537 2.277221 3.839111 0.000000 4.573597 4.075684 5.326449 3.060535 3.827778 0.000000 3.892717 3.444567 4.427732 3.144398 3.022543 1.653377 0.000000 3.412314 2.790150 3.892598 2.398744 2.987597 2.095824 0.965984 0.000000 4.429714 3.674312 5.206015 1.630182 4.796878 2.952615 3.818898 3.388030 0.000000 4.419123 3.801018 5.253249 2.191243 4.866933 3.466039 4.403194 4.030645 0.958618 0.000000 3.387104 3.178025 3.920136 3.500320 2.194332 2.173925 0.980789 1.535768 4.250370 4.666699 0.000000 4.632078 3.949496 5.454413 2.098498 4.624482 2.102642 3.267362 3.070381 0.992661 1.554075 3.743337 0.000000 2.725559 3.063979 3.210648 4.329144 0.980124 3.567027 2.743118 3.018504 5.129898 5.255186 1.779940 4.769743 0.000000 3.149285 3.538183 3.774817 4.627138 1.543054 3.604498 3.202440 3.580098 5.155961 5.144568 2.297386 4.733521 0.958331 0.000000 2.731457 1.761776 3.173465 0.995809 3.448845 3.423074 2.991266 2.094061 2.621991 3.140068 3.258704 2.977520 4.012977 4.495738 0.000000 3.397742 2.434748 3.644919 1.566293 4.287035 4.162320 3.684248 2.732973 3.069428 3.653942 4.055025 3.562045 4.873251 5.415518 0.958625 0.000000 5.119994 4.603569 5.945864 3.273474 4.512773 0.993960 2.639053 2.958014 2.636681 3.049881 3.108128 1.654591 4.307403 4.179378 3.875377 4.579522 0.000000 5.988851 5.423596 6.776599 3.916504 5.342332 1.556571 3.073705 3.452947 3.199804 3.714785 3.694479 2.236472 5.062903 4.971971 4.509973 5.102454 0.958318 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:-2.2832,1.2032,-.5361;-1.4825,1.4452,-.0284;-3.025,1.5384,-.0309;.8171,1.5517,.3167;-2.2779,-.5512,-.5422;1.3802,-1.4512,.1361;.0793,-1.3879,1.1546;.015,-.4485,1.3703;2.1449,1.305,-.5962;2.0129,1.5275,-1.5193;-.7323,-1.5709,.6352;2.2637,.3197,-.574;-2.1366,-1.5173,-.4572;-1.8907,-1.8182,-1.3332;.0092,1.5915,.8975;.1759,2.2739,1.5498;2.1667,-1.328,-.459;2.9012,-1.7482,-.0092; 1.8471911 1.2412777 0.9037106 -19.14198 -19.13399 -19.13265 -19.12506 -19.12207 -19.11411 -1.04114 -1.02926 -1.02356 -1.01481 -1.01013 -0.99663 -0.56214 -0.55170 -0.54628 -0.53838 -0.53591 -0.52526 -0.45082 -0.42535 -0.41502 -0.39816 -0.38764 -0.36809 -0.34206 -0.33266 -0.32942 -0.32512 -0.32005 -0.30966 -0.00451 0.03000 0.03620 0.05261 0.05805 0.09310 0.10893 0.11345 0.11880 0.13390 0.13929 0.14505 0.15375 0.16300 0.17724 0.18089 0.19506 0.19744 0.21500 0.21931 0.22430 0.23675 0.24225 0.24533 0.25625 0.27118 0.27790 0.28639 0.29106 0.30318 0.33695 0.34506 0.35010 0.35541 0.42831 0.46258 0.47375 0.48644 0.49632 0.51937 0.52865 0.54747 0.56725 0.58725 0.60000 0.61358 0.63039 0.63904 0.90366 0.92647 0.94209 0.95179 0.96011 0.97496 0.98649 1.00149 1.00486 1.01282 1.03890 1.06366 1.07315 1.07457 1.07948 1.09352 1.10677 1.11549 1.18670 1.22331 1.24710 1.26568 1.26908 1.28829 1.30115 1.31659 1.34601 1.36242 1.37247 1.38345 1.41258 1.42171 1.44481 1.45686 1.47974 1.53200 1.56807 1.58374 1.60191 1.61629 1.62821 1.67263 1.67943 1.72818 1.77767 1.78339 1.80093 1.81615 2.00388 2.01299 2.02180 2.02664 2.04058 2.14670 2.27295 2.29181 2.30226 2.33873 2.34414 2.42741 2.47642 2.55674 2.56739 2.57278 2.58377 2.65979 2.69428 2.72452 2.72905 2.73051 2.78992 2.80632 3.05972 3.07783 3.08326 3.09170 3.10531 3.11795 3.12521 3.14209 3.17402 3.17938 3.18487 3.22980 3.29117 3.30079 3.30776 3.32111 3.34227 3.36487 3.62945 3.67218 3.68158 3.72901 3.74091 3.77332 3.88004 3.89423 3.89867 3.91231 3.92828 3.93737 4.97255 4.97952 4.98462 4.98841 5.00382 5.03789 5.35953 5.37529 5.38663 5.40521 5.41857 5.46267 5.65312 5.65746 5.66482 5.67076 5.69191 5.70333 49.86372 49.87906 49.88833 49.91203 49.92558 49.95310 1-A. 0.3871 2.4437 -0.0912 2.4759 -38.7329 -38.9551 -37.9458 -6.2811 -0.5965 6.0009 -0.1883 -0.4105 0.5988 -6.2811 -0.5965 6.0009 0.5213 14.4085 -6.8638 3.7851 1.0648 7.6885 2.6863 12.0672 2.4035 -16.0252 -751.6506 -491.0614 -162.6154 -133.5545 -7.4388 -25.1274 38.9525 -4.9545 22.5494 -216.3857 -160.4100 -98.5917 2.1949 3.9295 30.7122 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:-2.0423,.1515,1.6786;-1.1283,-.1895,1.7651;-2.5477,-.2354,2.3988;1.2104,-.039,1.3561;-2.5458,-.0255,-.0339;1.1404,.0448,-1.7646;.0103,-1.1299,-1.2893;.1659,-1.2507,-.3385;2.2655,1.1395,.7816;2.1145,2.0639,.9987;-.9262,-.8514,-1.3495;2.2242,1.0745,-.2049;-2.6072,-.2086,-.9946;-2.9055,.6083,-1.4041;.5661,-.7709,1.546;1.0165,-1.3892,2.1291;1.8411,.7436,-1.8366;2.4833,.4242,-2.4763; 0.000000 0.979344 0.000000 0.961149 1.555153 0.000000 3.274171 2.378928 3.905023 0.000000 1.793757 2.296215 2.441721 4.005155 0.000000 4.690041 4.202435 5.569060 3.122624 4.072859 0.000000 3.829309 3.392658 4.576634 3.102965 3.054410 1.697911 0.000000 3.303231 2.688213 3.985935 2.330407 2.991259 2.159098 0.971003 0.000000 4.509721 3.775051 5.260474 1.682925 5.017045 2.991258 3.811155 3.372851 0.000000 4.625907 4.022580 5.383693 2.316845 5.210640 3.558329 4.456832 4.070902 0.961475 0.000000 3.379484 3.190560 4.130178 3.541933 2.244111 2.290473 0.978890 1.540902 4.323470 4.822800 0.000000 4.754158 4.088668 5.591583 2.168935 4.898145 2.160493 3.307056 3.108194 0.989486 1.561894 3.865775 0.000000 2.755836 3.131000 3.393951 4.486464 0.979876 3.834266 2.790506 3.034261 5.358677 5.606475 1.834364 5.060859 0.000000 3.233721 3.720040 3.911734 4.997849 1.551928 4.100830 3.396537 3.745048 5.639055 5.752692 2.459951 5.288611 0.961291 0.000000 2.769907 1.804779 3.272658 0.993337 3.568769 3.457646 2.911514 1.985409 2.668647 3.276186 3.258475 3.036445 4.103762 4.760034 0.000000 3.454363 2.484320 3.755998 1.567780 4.384992 4.151219 3.572846 2.613759 3.125674 3.795709 4.020448 3.602135 4.927681 5.644068 0.961784 0.000000 5.271417 4.760227 6.177257 3.347139 4.804804 0.992224 2.676060 3.004604 2.681741 3.139533 3.230994 1.708414 4.626378 4.768238 3.919299 4.577661 0.000000 6.149677 5.604400 7.036521 4.064697 5.608891 1.566512 3.152783 3.570107 3.342570 3.860015 3.810757 2.376802 5.339455 5.497594 4.613274 5.162269 0.961065 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:-2.2677,1.2739,-.5273;-1.4764,1.5015,.0029;-2.9726,1.8557,-.2301;.8785,1.5457,.3375;-2.4484,-.5108,-.5251;1.4441,-1.5179,.1248;.0297,-1.3527,1.0496;-.0329,-.4018,1.236;2.2412,1.2698,-.6106;2.2395,1.5262,-1.5373;-.8009,-1.5636,.5765;2.3832,.2907,-.5925;-2.3546,-1.4774,-.3949;-2.3956,-1.8705,-1.2712;.0756,1.5557,.9224;.2683,2.1624,1.6434;2.2712,-1.4043,-.4113;2.9494,-1.9368,.0131; 1.8703403 1.1584978 0.8508406 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.12D-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 1.52312075e-01 9.61427182e-01 -3.58937309e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001124799 0.002147202 -0.002863084 0.002420673 -0.001398914 0.001304342 -0.002189772 -0.001654801 0.003245923 0.001528293 -0.000014836 0.000750364 -0.000563128 0.001515458 0.002158531 -0.000551047 -0.001376477 -0.001236284 0.000903718 0.000107602 -0.002032418 0.000151401 -0.001125298 0.004225528 0.000308389 -0.001523098 0.000785903 0.000298916 0.003937596 0.001095397 -0.001884892 -0.000686277 -0.000060850 0.000285526 0.001240287 -0.000885565 0.000711602 -0.003095204 -0.001743456 -0.001504833 0.003449702 -0.001759139 -0.002490748 -0.000842115 -0.002990086 0.001293572 -0.001840100 0.002270713 0.000078250 0.001549461 0.001076499 0.002328878 -0.000390189 -0.003342317 0.004225528 0.001839324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.843776919784 -458.843777722636 -0.000000802852 -458.843777721726 0.000000000910 -458.843777733781 -0.000000012055 -458.843777734293 -0.000000000512 -458.843777734305 -0.000000000013 -458.843777734 6 4.573818387731e+02 -1.659964248926e+03 4.565676557759e+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) PT4408.300S Fri Sep 30 02:27:22 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 -0.651357 0.391208 0.260081 0.449541 0.398365 0.419564 -0.694063 0.322286 -0.681480 0.265523 0.409090 0.423957 -0.656309 0.255253 -0.774129 0.295887 -0.705778 0.272357 -0.00000 -19.14405 -19.13337 -19.13109 -19.12060 -19.11953 -19.10705 -1.03791 -1.02418 -1.01861 -1.01010 -1.00562 -0.99026 -0.56127 -0.55064 -0.54488 -0.53494 -0.53080 -0.51727 -0.44692 -0.42028 -0.40965 -0.39563 -0.38230 -0.36100 -0.34145 -0.32982 -0.32839 -0.32015 -0.31604 -0.30401 -0.00148 0.03009 0.03835 0.05319 0.05775 0.09901 0.10658 0.11716 0.11913 0.13154 0.13984 0.14398 0.15932 0.16401 0.17568 0.18065 0.19911 0.20402 0.21444 0.21721 0.22788 0.23437 0.24110 0.24563 0.26504 0.26918 0.27602 0.27703 0.29001 0.29690 0.31773 0.32814 0.34447 0.35216 0.42375 0.44435 0.48225 0.49176 0.49839 0.50560 0.52807 0.54724 0.57617 0.58390 0.59767 0.61298 0.61606 0.64047 0.91302 0.93295 0.94203 0.95079 0.96402 0.98658 0.99054 1.00482 1.01554 1.01906 1.04037 1.05832 1.06154 1.07322 1.08327 1.08732 1.09748 1.11147 1.20762 1.23732 1.25343 1.26935 1.27105 1.28237 1.30785 1.33245 1.33843 1.35697 1.36196 1.37031 1.40114 1.40987 1.43707 1.45046 1.46523 1.51869 1.54184 1.57300 1.59394 1.61766 1.62574 1.65221 1.67814 1.73405 1.76551 1.78712 1.80372 1.82067 2.01104 2.01297 2.02064 2.02406 2.03179 2.18720 2.28386 2.28622 2.29906 2.31583 2.31753 2.38757 2.46839 2.48764 2.49412 2.49907 2.51087 2.64164 2.67667 2.69798 2.70214 2.70416 2.75093 2.78335 3.06147 3.08357 3.09144 3.09593 3.11578 3.12247 3.13328 3.14181 3.17861 3.18254 3.18786 3.23465 3.28773 3.29937 3.31258 3.31551 3.32632 3.36543 3.65720 3.68158 3.68510 3.72215 3.72706 3.75756 3.87595 3.89174 3.89386 3.90026 3.91687 3.93589 4.96231 4.97216 4.97741 4.98392 5.00474 5.02828 5.35751 5.37008 5.37683 5.39294 5.40503 5.46634 5.63747 5.64108 5.65281 5.66237 5.67708 5.71008 49.85892 49.87299 49.88097 49.89834 49.91041 49.94116 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 -0.656923 0.381900 0.270060 0.437549 0.393123 0.408276 -0.704762 0.336076 -0.682350 0.271747 0.407375 0.416042 -0.659406 0.261228 -0.752656 0.294468 -0.696589 0.274843 -0.00000 5.17300648e-02 1.01884594e+00 -1.96015298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1315 2.5896 -0.4982 2.6404 -36.9047 -35.6473 -37.4487 -6.2940 1.5414 5.6142 -0.2378 1.0196 -0.7818 -6.2940 1.5414 5.6142 -1.3326 12.2170 -5.1426 -1.1337 1.8507 -4.7592 2.9376 12.4409 0.7587 -18.0108 -832.2097 -475.8191 -149.9688 -134.6825 17.2482 -36.3345 33.3189 -4.0964 22.5668 -190.5973 -159.3636 -95.1192 1.1090 14.7654 35.7650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8437777 9.129E-9 1.293E-5 -1.0310566,-1.7851373,2.816194,-2.1363535,-3.1708698,-4.5161854 C01 [X(H12O6)] 0.1967599 0.2808158 0.9805983 -0.000011723 -0.000017221 0.000022257 -0.000016620 0.000008313 -0.000017182 0.000007893 0.000011921 -0.000001020 0.000003841 0.000006178 0.000008894 0.000028267 -0.000006797 -0.000004234 -0.000013070 -0.000011091 0.000003315 0.000002161 0.000016653 0.000004860 0.000000308 -0.000001847 -0.000019744 -0.000018114 -0.000017279 -0.000009472 0.000002729 -0.000002132 -0.000004090 0.000019432 -0.000011099 0.000002801 0.000014924 0.000014221 0.000026067 -0.000036429 0.000010475 -0.000004302 0.000008020 -0.000001117 0.000002099 0.000017796 -0.000001298 0.000005179 -0.000005192 0.000005855 -0.000000857 -0.000008739 -0.000007237 -0.000025923 0.000004515 0.000003503 0.000011351 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:-2.0423,.1515,1.6786;-1.1283,-.1895,1.7651;-2.5477,-.2354,2.3988;1.2104,-.039,1.3561;-2.5458,-.0255,-.0339;1.1404,.0448,-1.7646;.0103,-1.1299,-1.2893;.1659,-1.2507,-.3385;2.2655,1.1395,.7816;2.1145,2.0639,.9987;-.9262,-.8514,-1.3495;2.2242,1.0745,-.2049;-2.6072,-.2086,-.9946;-2.9055,.6083,-1.4041;.5661,-.7709,1.546;1.0165,-1.3892,2.1291;1.8411,.7436,-1.8366;2.4833,.4242,-2.4763; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-solo CONF11 gas EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0423,.1515,1.6786;-1.1283,-.1895,1.7651;-2.5477,-.2354,2.3988;1.2104,-.039,1.3561;-2.5458,-.0255,-.0339;1.1404,.0448,-1.7646;.0103,-1.1299,-1.2893;.1659,-1.2507,-.3385;2.2655,1.1395,.7816;2.1145,2.0639,.9987;-.9262,-.8514,-1.3495;2.2242,1.0745,-.2049;-2.6072,-.2086,-.9946;-2.9055,.6083,-1.4041;.5661,-.7709,1.546;1.0165,-1.3892,2.1291;1.8411,.7436,-1.8366;2.4833,.4242,-2.4763; Optimization 6Agua-solo CONF11 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/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 0.9793 0.9611 1.7938 1.8048 1.6829 0.9933 0.9799 1.6979 0.9922 0.971 0.9789 0.9615 0.9895 1.8344 1.7084 0.9613 0.9618 0.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 106.5284 108.1753 121.8707 104.6861 115.0057 104.4169 119.8572 105.5524 106.3616 101.4069 106.1574 119.9818 113.2499 124.9668 106.6096 103.033 106.6296 123.3833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 4 2 1 11 6 8 4 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.4175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0851 166.4217 167.8678 164.7756 167.8563 176.3426 179.185 180.5467 179.2466 178.3341 184.8555 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 -2.7471 -126.4895 -123.9687 112.289 -137.9769 -1.9586 90.1654 -133.8162 -93.7021 19.5995 15.1288 128.4305 -10.3857 118.5857 101.4129 -129.6157 27.0008 -118.1735 -91.1404 123.6854 2.9622 -114.8893 -122.5376 119.6109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00092 0.00117 0.00211 0.00321 0.00357 0.00477 0.00620 0.00649 0.00766 0.00896 0.01048 0.01190 0.01343 0.01437 0.01566 0.01684 0.01709 0.01826 0.01960 0.02142 0.02160 0.02270 0.02482 0.02687 0.02808 0.03245 0.03390 0.05167 0.05861 0.06509 0.06751 0.07664 0.08407 0.09747 0.13127 0.41730 0.43494 0.44548 0.46658 0.47355 0.48225 0.49401 0.54137 0.54181 0.54227 0.54295 0.54308 Angle between quadratic step and forces= 68.78 degrees. 1 2 3 0.00090784 0.00000159 0.00000000 0.00000153 0.00000049 0.00000049 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 1.85069 1.81631 3.38971 3.41054 3.18027 1.87713 1.85170 3.20859 1.87503 1.83493 1.84983 1.81692 1.86986 3.46645 3.22843 1.81658 1.81751 1.81615 1.85927 1.88802 2.12704 1.82712 2.00723 1.82242 2.09190 1.84224 1.85636 1.76988 1.85280 2.09408 1.97658 2.18108 1.86069 1.79826 1.86104 2.15344 2.93944 2.98600 2.90461 2.92985 2.87588 2.92964 3.07776 3.12737 3.15113 3.12844 3.11252 3.22634 -0.04795 -2.20766 -2.16366 1.95981 -2.40815 -0.03418 1.57368 -2.33553 -1.63541 0.34208 0.26405 2.24153 -0.18126 2.06971 1.76999 -2.26222 0.47125 -2.06252 -1.59070 2.15872 0.05170 -2.00520 -2.13868 2.08760 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00000 0.00028 -0.00032 -0.00001 -0.00002 -0.00045 0.00003 -0.00004 -0.00004 -0.00001 -0.00006 0.00094 0.00075 0.00000 -0.00002 -0.00001 0.00016 -0.00026 0.00206 0.00019 0.00016 0.00005 0.00055 0.00054 0.00001 -0.00070 -0.00021 -0.00168 0.00016 -0.00028 0.00004 -0.00019 0.00000 -0.00106 0.00024 -0.00034 0.00093 0.00003 0.00017 -0.00007 0.00008 -0.00014 0.00091 0.00000 -0.00075 0.00026 0.00092 0.00333 -0.00093 0.00148 0.00239 0.00224 -0.00024 -0.00040 -0.00136 -0.00289 -0.00107 -0.00261 -0.00029 -0.00168 -0.00005 -0.00144 0.00123 0.00126 0.00048 0.00051 -0.00014 0.00072 -0.00111 -0.00026 -0.00005 -0.00004 -0.00000 0.00028 -0.00032 -0.00001 -0.00002 -0.00045 0.00003 -0.00004 -0.00004 -0.00001 -0.00006 0.00094 0.00075 0.00000 -0.00002 -0.00001 0.00015 -0.00026 0.00206 0.00019 0.00016 0.00005 0.00055 0.00054 0.00001 -0.00070 -0.00021 -0.00168 0.00016 -0.00028 0.00004 -0.00019 0.00000 -0.00106 0.00024 -0.00034 0.00093 0.00003 0.00017 -0.00007 0.00008 -0.00014 0.00091 0.00000 -0.00075 0.00026 0.00092 0.00333 -0.00093 0.00148 0.00239 0.00224 -0.00024 -0.00040 -0.00136 -0.00289 -0.00107 -0.00261 -0.00029 -0.00168 -0.00005 -0.00144 0.00123 0.00126 0.00048 0.00051 -0.00014 0.00072 -0.00111 -0.00026 1.85065 1.81627 3.38971 3.41082 3.17995 1.87712 1.85168 3.20814 1.87506 1.83489 1.84980 1.81692 1.86979 3.46738 3.22918 1.81658 1.81749 1.81614 1.85943 1.88776 2.12911 1.82731 2.00739 1.82247 2.09245 1.84278 1.85637 1.76919 1.85259 2.09239 1.97674 2.18080 1.86073 1.79808 1.86104 2.15238 2.93968 2.98566 2.90554 2.92987 2.87605 2.92957 3.07784 3.12723 3.15204 3.12845 3.11177 3.22660 -0.04702 -2.20433 -2.16459 1.96129 -2.40576 -0.03195 1.57344 -2.33593 -1.63677 0.33919 0.26297 2.23893 -0.18155 2.06803 1.76994 -2.26366 0.47248 -2.06125 -1.59022 2.15923 0.05156 -2.00448 -2.13980 2.08735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.004400 0.000908 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.068055e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1842884031 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) -0.0133117608 0.000000 0.979344 0.000000 0.961149 1.555153 0.000000 3.274171 2.378928 3.905023 0.000000 1.793757 2.296215 2.441721 4.005155 0.000000 4.690041 4.202435 5.569060 3.122624 4.072859 0.000000 3.829309 3.392658 4.576634 3.102965 3.054410 1.697911 0.000000 3.303231 2.688213 3.985935 2.330407 2.991259 2.159098 0.971003 0.000000 4.509721 3.775051 5.260474 1.682925 5.017045 2.991258 3.811155 3.372851 0.000000 4.625907 4.022580 5.383693 2.316845 5.210640 3.558329 4.456832 4.070902 0.961475 0.000000 3.379484 3.190560 4.130178 3.541933 2.244111 2.290473 0.978890 1.540902 4.323470 4.822800 0.000000 4.754158 4.088668 5.591583 2.168935 4.898145 2.160493 3.307056 3.108194 0.989486 1.561894 3.865775 0.000000 2.755836 3.131000 3.393951 4.486464 0.979876 3.834266 2.790506 3.034261 5.358677 5.606475 1.834364 5.060859 0.000000 3.233721 3.720040 3.911734 4.997849 1.551928 4.100830 3.396537 3.745048 5.639055 5.752692 2.459951 5.288611 0.961291 0.000000 2.769907 1.804779 3.272658 0.993337 3.568769 3.457646 2.911514 1.985409 2.668647 3.276186 3.258475 3.036445 4.103762 4.760034 0.000000 3.454363 2.484320 3.755998 1.567780 4.384992 4.151219 3.572846 2.613759 3.125674 3.795709 4.020448 3.602135 4.927681 5.644068 0.961784 0.000000 5.271417 4.760227 6.177257 3.347139 4.804804 0.992224 2.676060 3.004604 2.681741 3.139533 3.230994 1.708414 4.626378 4.768238 3.919299 4.577661 0.000000 6.149677 5.604400 7.036521 4.064697 5.608891 1.566512 3.152783 3.570107 3.342570 3.860015 3.810757 2.376802 5.339455 5.497594 4.613274 5.162269 0.961065 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:-2.2677,1.2739,-.5273;-1.4764,1.5015,.0029;-2.9726,1.8557,-.2301;.8785,1.5457,.3375;-2.4484,-.5108,-.5251;1.4441,-1.5179,.1248;.0297,-1.3527,1.0496;-.0329,-.4018,1.236;2.2412,1.2698,-.6106;2.2395,1.5262,-1.5373;-.8009,-1.5636,.5765;2.3832,.2907,-.5925;-2.3546,-1.4774,-.3949;-2.3956,-1.8705,-1.2712;.0756,1.5557,.9224;.2683,2.1624,1.6434;2.2712,-1.4043,-.4113;2.9494,-1.9368,.0131; 1.8703403 1.1584978 0.8508406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.12D-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 -458.843777734313 -458.843777734 1 4.573818408731e+02 -1.659964270169e+03 4.565676749194e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.56D+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= 1.54D+00 1.87D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.25D-02 1.29D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.91D-05 7.26D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.53D-08 1.95D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.39D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.81D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.040 -0.906 54.461 -0.350 0.787 47.299 61.362 -1.487 61.831 -0.055 1.621 58.366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1281S Fri Sep 30 02:30:22 2022 -19.14405 -19.13337 -19.13109 -19.12060 -19.11954 -19.10705 -1.03791 -1.02418 -1.01861 -1.01010 -1.00562 -0.99026 -0.56127 -0.55064 -0.54488 -0.53494 -0.53080 -0.51727 -0.44692 -0.42028 -0.40965 -0.39563 -0.38230 -0.36100 -0.34145 -0.32982 -0.32839 -0.32015 -0.31604 -0.30401 -0.00148 0.03009 0.03835 0.05319 0.05775 0.09901 0.10658 0.11716 0.11913 0.13154 0.13984 0.14398 0.15932 0.16401 0.17568 0.18065 0.19911 0.20402 0.21444 0.21721 0.22788 0.23437 0.24110 0.24563 0.26504 0.26918 0.27602 0.27703 0.29001 0.29690 0.31773 0.32814 0.34447 0.35216 0.42375 0.44435 0.48225 0.49176 0.49839 0.50560 0.52807 0.54724 0.57617 0.58390 0.59767 0.61298 0.61606 0.64047 0.91302 0.93295 0.94203 0.95079 0.96402 0.98658 0.99054 1.00482 1.01554 1.01906 1.04037 1.05832 1.06154 1.07322 1.08327 1.08732 1.09748 1.11147 1.20762 1.23732 1.25343 1.26935 1.27105 1.28237 1.30785 1.33245 1.33843 1.35697 1.36196 1.37031 1.40114 1.40987 1.43707 1.45046 1.46523 1.51869 1.54184 1.57300 1.59394 1.61766 1.62574 1.65221 1.67814 1.73405 1.76551 1.78712 1.80372 1.82067 2.01104 2.01297 2.02064 2.02406 2.03179 2.18720 2.28386 2.28622 2.29906 2.31583 2.31753 2.38757 2.46839 2.48764 2.49412 2.49907 2.51087 2.64164 2.67667 2.69798 2.70214 2.70416 2.75093 2.78335 3.06147 3.08357 3.09144 3.09593 3.11578 3.12247 3.13328 3.14181 3.17861 3.18254 3.18786 3.23465 3.28773 3.29937 3.31258 3.31551 3.32632 3.36543 3.65720 3.68158 3.68510 3.72215 3.72706 3.75756 3.87595 3.89174 3.89386 3.90026 3.91687 3.93589 4.96231 4.97216 4.97741 4.98392 5.00474 5.02828 5.35751 5.37008 5.37683 5.39294 5.40503 5.46634 5.63747 5.64108 5.65281 5.66237 5.67708 5.71008 49.85892 49.87299 49.88097 49.89834 49.91041 49.94116 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 -0.656923 0.381900 0.270060 0.437549 0.393123 0.408276 -0.704762 0.336076 -0.682350 0.271747 0.407375 0.416043 -0.659406 0.261228 -0.752656 0.294468 -0.696589 0.274843 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.004964 0.038690 0.005439 -0.005055 -0.020640 -0.013471 -0.00000 5.17299314e-02 1.01884593e+00 -1.96015305e-01 5.60401458e+01 -9.05758376e-01 5.44614459e+01 -3.50070655e-01 7.87208322e-01 4.72989735e+01 -1.8883 -0.0010 -0.0008 0.0007 2.8038 3.9035 32.9570 37.3330 55.8263 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 32.9553 37.3323 55.8258 76.9813 100.2291 166.8610 194.9834 197.8479 215.2333 242.6116 252.1315 261.3335 267.3872 298.8605 302.2037 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EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.0423,.1515,1.6786;-1.1283,-.1895,1.7651;-2.5477,-.2354,2.3988;1.2104,-.039,1.3561;-2.5458,-.0255,-.0339;1.1404,.0448,-1.7646;.0103,-1.1299,-1.2893;.1659,-1.2507,-.3385;2.2655,1.1395,.7816;2.1145,2.0639,.9987;-.9262,-.8514,-1.3495;2.2242,1.0745,-.2049;-2.6072,-.2086,-.9946;-2.9055,.6083,-1.4041;.5661,-.7709,1.546;1.0165,-1.3892,2.1291;1.8411,.7436,-1.8366;2.4833,.4242,-2.4763; 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 CONF11 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 30 287.1842884031 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) -0.0133117608 0.000000 0.979344 0.000000 0.961149 1.555153 0.000000 3.274171 2.378928 3.905023 0.000000 1.793757 2.296215 2.441721 4.005155 0.000000 4.690041 4.202435 5.569060 3.122624 4.072859 0.000000 3.829309 3.392658 4.576634 3.102965 3.054410 1.697911 0.000000 3.303231 2.688213 3.985935 2.330407 2.991259 2.159098 0.971003 0.000000 4.509721 3.775051 5.260474 1.682925 5.017045 2.991258 3.811155 3.372851 0.000000 4.625907 4.022580 5.383693 2.316845 5.210640 3.558329 4.456832 4.070902 0.961475 0.000000 3.379484 3.190560 4.130178 3.541933 2.244111 2.290473 0.978890 1.540902 4.323470 4.822800 0.000000 4.754158 4.088668 5.591583 2.168935 4.898145 2.160493 3.307056 3.108194 0.989486 1.561894 3.865775 0.000000 2.755836 3.131000 3.393951 4.486464 0.979876 3.834266 2.790506 3.034261 5.358677 5.606475 1.834364 5.060859 0.000000 3.233721 3.720040 3.911734 4.997849 1.551928 4.100830 3.396537 3.745048 5.639055 5.752692 2.459951 5.288611 0.961291 0.000000 2.769907 1.804779 3.272658 0.993337 3.568769 3.457646 2.911514 1.985409 2.668647 3.276186 3.258475 3.036445 4.103762 4.760034 0.000000 3.454363 2.484320 3.755998 1.567780 4.384992 4.151219 3.572846 2.613759 3.125674 3.795709 4.020448 3.602135 4.927681 5.644068 0.961784 0.000000 5.271417 4.760227 6.177257 3.347139 4.804804 0.992224 2.676060 3.004604 2.681741 3.139533 3.230994 1.708414 4.626378 4.768238 3.919299 4.577661 0.000000 6.149677 5.604400 7.036521 4.064697 5.608891 1.566512 3.152783 3.570107 3.342570 3.860015 3.810757 2.376802 5.339455 5.497594 4.613274 5.162269 0.961065 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:-2.2677,1.2739,-.5273;-1.4764,1.5015,.0029;-2.9726,1.8557,-.2301;.8785,1.5457,.3375;-2.4484,-.5108,-.5251;1.4441,-1.5179,.1248;.0297,-1.3527,1.0496;-.0329,-.4018,1.236;2.2412,1.2698,-.6106;2.2395,1.5262,-1.5373;-.8009,-1.5636,.5765;2.3832,.2907,-.5925;-2.3546,-1.4774,-.3949;-2.3956,-1.8705,-1.2712;.0756,1.5557,.9224;.2683,2.1624,1.6434;2.2712,-1.4043,-.4113;2.9494,-1.9368,.0131; 1.8703403 1.1584978 0.8508406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.12D-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 -458.843777734314 -458.843777734 1 4.573818377191e+02 -1.659964269052e+03 4.565676769564e+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. PT25.300S Fri Sep 30 02:30:26 2022 -19.14405 -19.13337 -19.13109 -19.12060 -19.11953 -19.10705 -1.03791 -1.02418 -1.01861 -1.01010 -1.00562 -0.99026 -0.56127 -0.55064 -0.54488 -0.53494 -0.53080 -0.51727 -0.44692 -0.42028 -0.40965 -0.39563 -0.38230 -0.36100 -0.34145 -0.32982 -0.32839 -0.32015 -0.31604 -0.30401 -0.00148 0.03009 0.03835 0.05319 0.05775 0.09901 0.10658 0.11716 0.11913 0.13154 0.13984 0.14398 0.15932 0.16401 0.17568 0.18065 0.19911 0.20402 0.21444 0.21721 0.22788 0.23437 0.24110 0.24563 0.26504 0.26918 0.27602 0.27703 0.29001 0.29690 0.31773 0.32814 0.34447 0.35216 0.42375 0.44435 0.48225 0.49176 0.49839 0.50560 0.52807 0.54724 0.57617 0.58390 0.59767 0.61298 0.61606 0.64047 0.91302 0.93295 0.94203 0.95079 0.96402 0.98658 0.99054 1.00482 1.01554 1.01906 1.04037 1.05832 1.06154 1.07322 1.08327 1.08732 1.09748 1.11147 1.20762 1.23732 1.25343 1.26935 1.27105 1.28237 1.30785 1.33245 1.33843 1.35697 1.36196 1.37031 1.40114 1.40987 1.43707 1.45046 1.46523 1.51869 1.54184 1.57300 1.59394 1.61766 1.62574 1.65221 1.67814 1.73405 1.76551 1.78712 1.80372 1.82067 2.01104 2.01297 2.02064 2.02406 2.03179 2.18720 2.28386 2.28622 2.29906 2.31583 2.31753 2.38757 2.46839 2.48764 2.49412 2.49907 2.51087 2.64164 2.67667 2.69798 2.70214 2.70416 2.75093 2.78335 3.06147 3.08357 3.09144 3.09593 3.11578 3.12247 3.13328 3.14181 3.17861 3.18254 3.18786 3.23465 3.28773 3.29937 3.31258 3.31551 3.32632 3.36543 3.65720 3.68158 3.68510 3.72215 3.72706 3.75756 3.87595 3.89174 3.89386 3.90026 3.91687 3.93589 4.96231 4.97216 4.97741 4.98392 5.00474 5.02828 5.35751 5.37008 5.37683 5.39294 5.40503 5.46634 5.63747 5.64108 5.65281 5.66237 5.67708 5.71008 49.85892 49.87299 49.88097 49.89834 49.91041 49.94116 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 -0.656923 0.381900 0.270060 0.437549 0.393123 0.408276 -0.704762 0.336076 -0.682350 0.271747 0.407375 0.416042 -0.659406 0.261228 -0.752656 0.294468 -0.696589 0.274843 -0.00000 0.1315 2.5896 -0.4982 2.6404 -36.9047 -35.6473 -37.4487 -6.2940 1.5414 5.6142 -0.2378 1.0196 -0.7818 -6.2940 1.5414 5.6142 -1.3326 12.2170 -5.1426 -1.1337 1.8507 -4.7592 2.9376 12.4409 0.7587 -18.0108 -832.2098 -475.8191 -149.9688 -134.6825 17.2482 -36.3345 33.3189 -4.0963 22.5668 -190.5973 -159.3636 -95.1192 1.1090 14.7654 35.7650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES19 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8437777 RMSD=1.760e-09 Dipole=0.19676,0.2808156,0.9805982 Quadrupole=-1.031056,-1.7851378,2.8161938,-2.1363542,-3.1708695,-4.5161855 PG=C01 [X(H12O6)] 0 -2.0422926967 0.1514973769 1.6785931987 0 -1.1282973909 -0.1894571534 1.7650620539 0 -2.5477417483 -0.2354087824 2.3987540775 0 1.2103778788 -0.0390485909 1.3560720931 0 -2.5458163493 -0.025464768 -0.0339236306 0 1.140355319 0.0448063493 -1.7646398157 0 0.0102735372 -1.1298887094 -1.2893405123 0 0.1659247331 -1.2507395855 -0.3385433283 0 2.2654706931 1.1395108034 0.7816045012 0 2.1145471055 2.0639261957 0.9986569031 0 -0.9262314993 -0.8513920835 -1.3495303312 0 2.2241644003 1.0744818322 -0.2048779535 0 -2.607225073 -0.2086214111 -0.994569501 0 -2.9055441151 0.6082993246 -1.4041133626 0 0.5661479477 -0.7709095669 1.5459810813 0 1.0164760906 -1.3891601439 2.1290749861 0 1.8411140843 0.7435704905 -1.8365790801 0 2.4833480953 0.4241979121 -2.4762522744 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=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:-2.0423,.1515,1.6786;-1.1283,-.1895,1.7651;-2.5477,-.2354,2.3988;1.2104,-.039,1.3561;-2.5458,-.0255,-.0339;1.1404,.0448,-1.7646;.0103,-1.1299,-1.2893;.1659,-1.2507,-.3385;2.2655,1.1395,.7816;2.1145,2.0639,.9987;-.9262,-.8514,-1.3495;2.2242,1.0745,-.2049;-2.6072,-.2086,-.9946;-2.9055,.6083,-1.4041;.5661,-.7709,1.546;1.0165,-1.3892,2.1291;1.8411,.7436,-1.8366;2.4833,.4242,-2.4763; 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 CONF11 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 30 287.1842884031 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) -0.0133117608 0.000000 0.979344 0.000000 0.961149 1.555153 0.000000 3.274171 2.378928 3.905023 0.000000 1.793757 2.296215 2.441721 4.005155 0.000000 4.690041 4.202435 5.569060 3.122624 4.072859 0.000000 3.829309 3.392658 4.576634 3.102965 3.054410 1.697911 0.000000 3.303231 2.688213 3.985935 2.330407 2.991259 2.159098 0.971003 0.000000 4.509721 3.775051 5.260474 1.682925 5.017045 2.991258 3.811155 3.372851 0.000000 4.625907 4.022580 5.383693 2.316845 5.210640 3.558329 4.456832 4.070902 0.961475 0.000000 3.379484 3.190560 4.130178 3.541933 2.244111 2.290473 0.978890 1.540902 4.323470 4.822800 0.000000 4.754158 4.088668 5.591583 2.168935 4.898145 2.160493 3.307056 3.108194 0.989486 1.561894 3.865775 0.000000 2.755836 3.131000 3.393951 4.486464 0.979876 3.834266 2.790506 3.034261 5.358677 5.606475 1.834364 5.060859 0.000000 3.233721 3.720040 3.911734 4.997849 1.551928 4.100830 3.396537 3.745048 5.639055 5.752692 2.459951 5.288611 0.961291 0.000000 2.769907 1.804779 3.272658 0.993337 3.568769 3.457646 2.911514 1.985409 2.668647 3.276186 3.258475 3.036445 4.103762 4.760034 0.000000 3.454363 2.484320 3.755998 1.567780 4.384992 4.151219 3.572846 2.613759 3.125674 3.795709 4.020448 3.602135 4.927681 5.644068 0.961784 0.000000 5.271417 4.760227 6.177257 3.347139 4.804804 0.992224 2.676060 3.004604 2.681741 3.139533 3.230994 1.708414 4.626378 4.768238 3.919299 4.577661 0.000000 6.149677 5.604400 7.036521 4.064697 5.608891 1.566512 3.152783 3.570107 3.342570 3.860015 3.810757 2.376802 5.339455 5.497594 4.613274 5.162269 0.961065 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:-2.2677,1.2739,-.5273;-1.4764,1.5015,.0029;-2.9726,1.8557,-.2301;.8785,1.5457,.3375;-2.4484,-.5108,-.5251;1.4441,-1.5179,.1248;.0297,-1.3527,1.0496;-.0329,-.4018,1.236;2.2412,1.2698,-.6106;2.2395,1.5262,-1.5373;-.8009,-1.5636,.5765;2.3832,.2907,-.5925;-2.3546,-1.4774,-.3949;-2.3956,-1.8705,-1.2712;.0756,1.5557,.9224;.2683,2.1624,1.6434;2.2712,-1.4043,-.4113;2.9494,-1.9368,.0131; 1.8703403 1.1584978 0.8508406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.12D-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 -458.843777734314 -458.843777734 1 4.573818377191e+02 -1.659964269052e+03 4.565676769564e+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 7.4032 167.47 0.0186 0.000 30 31 0.69581 -458.571715152 2 Singlet-A 7.7223 160.55 0.0540 0.000 27 31 0.12053 29 31 0.64170 29 33 -0.13743 30 32 0.11083 3 Singlet-A 7.8304 158.34 0.0419 0.000 27 31 0.17655 28 31 0.61015 28 32 -0.15728 28 33 -0.11872 29 31 -0.13721 29 32 0.12095 4 Singlet-A 7.8578 157.78 0.0496 0.000 26 31 -0.16888 27 31 0.59602 27 32 0.17118 28 31 -0.21493 5 Singlet-A 7.9589 155.78 0.0644 0.000 26 31 0.63158 26 32 -0.18616 27 31 0.19293 27 32 -0.10132 6 Singlet-A 8.1436 152.25 0.0768 0.000 25 31 0.66495 25 33 0.13989 7 Singlet-A 8.3182 149.05 0.0110 0.000 29 31 -0.19429 29 33 -0.18395 30 32 0.55505 30 33 -0.24818 30 35 0.13985 8 Singlet-A 8.4145 147.35 0.0148 0.000 28 31 0.10057 28 33 0.10549 29 32 -0.22910 29 35 -0.14785 30 32 0.35839 30 33 0.48454 9 Singlet-A 8.5339 145.29 0.0184 0.000 28 31 0.21619 28 32 0.40726 28 33 0.26930 28 35 0.23866 29 32 -0.22438 29 33 -0.20523 30 32 -0.12681 30 33 -0.10826 10 Singlet-A 8.6103 144.00 0.0124 0.000 28 32 0.13035 28 33 -0.12066 29 32 0.33806 29 33 -0.36922 29 35 0.10445 30 32 -0.10864 30 33 0.39110 11 Singlet-A 8.7563 141.59 0.0076 0.000 24 31 0.31186 26 31 0.13473 26 32 0.29777 26 34 -0.17299 27 32 0.15545 28 32 0.22628 29 32 0.20767 29 33 0.24874 30 34 0.11664 12 Singlet-A 8.7928 141.01 0.0076 0.000 26 31 0.10353 26 32 -0.17614 27 31 -0.20620 27 32 0.55590 27 34 0.17767 27 35 -0.16615 13 Singlet-A 8.8255 140.48 0.0120 0.000 26 31 0.14771 26 32 0.41394 26 33 0.10507 26 34 -0.17324 27 34 -0.10560 28 32 -0.15445 28 33 -0.14064 29 32 -0.30463 29 33 -0.19037 30 35 0.14796 14 Singlet-A 8.9070 139.20 0.0149 0.000 24 31 0.53981 26 32 -0.16049 28 33 -0.17333 29 32 -0.28778 15 Singlet-A 8.9595 138.38 0.0101 0.000 24 31 0.15042 28 32 -0.34906 28 33 0.26861 28 34 0.14192 28 35 0.10605 29 33 -0.14011 29 34 -0.13552 29 35 -0.11932 30 34 0.41117 16 Singlet-A 9.0201 137.45 0.0068 0.000 24 31 -0.18036 28 32 0.23321 28 33 -0.26988 28 34 -0.14384 30 34 0.52659 17 Singlet-A 9.1140 136.04 0.0004 0.000 29 33 0.25681 30 35 0.62351 18 Singlet-A 9.1474 135.54 0.0173 0.000 23 31 -0.10293 25 33 0.16542 25 34 -0.10336 26 33 -0.16012 27 33 0.59359 27 35 -0.15513 19 Singlet-A 9.2536 133.98 0.0091 0.000 26 32 -0.12219 26 33 0.55137 26 35 0.13367 27 33 0.18908 28 33 0.19878 28 34 -0.16305 28 35 -0.11507 29 35 0.10166 20 Singlet-A 9.2639 133.84 0.0031 0.000 25 32 0.18549 25 33 -0.20320 26 33 0.22833 27 33 0.15095 28 33 -0.29600 28 34 0.29799 28 35 0.26282 29 33 0.11756 29 34 -0.20245 29 35 -0.11544 PT1310.600S Fri Sep 30 02:33:16 2022 -19.14405 -19.13337 -19.13109 -19.12060 -19.11953 -19.10705 -1.03791 -1.02418 -1.01861 -1.01010 -1.00562 -0.99026 -0.56127 -0.55064 -0.54488 -0.53494 -0.53080 -0.51727 -0.44692 -0.42028 -0.40965 -0.39563 -0.38230 -0.36100 -0.34145 -0.32982 -0.32839 -0.32015 -0.31604 -0.30401 -0.00148 0.03009 0.03835 0.05319 0.05775 0.09901 0.10658 0.11716 0.11913 0.13154 0.13984 0.14398 0.15932 0.16401 0.17568 0.18065 0.19911 0.20402 0.21444 0.21721 0.22788 0.23437 0.24110 0.24563 0.26504 0.26918 0.27602 0.27703 0.29001 0.29690 0.31773 0.32814 0.34447 0.35216 0.42375 0.44435 0.48225 0.49176 0.49839 0.50560 0.52807 0.54724 0.57617 0.58390 0.59767 0.61298 0.61606 0.64047 0.91302 0.93295 0.94203 0.95079 0.96402 0.98658 0.99054 1.00482 1.01554 1.01906 1.04037 1.05832 1.06154 1.07322 1.08327 1.08732 1.09748 1.11147 1.20762 1.23732 1.25343 1.26935 1.27105 1.28237 1.30785 1.33245 1.33843 1.35697 1.36196 1.37031 1.40114 1.40987 1.43707 1.45046 1.46523 1.51869 1.54184 1.57300 1.59394 1.61766 1.62574 1.65221 1.67814 1.73405 1.76551 1.78712 1.80372 1.82067 2.01104 2.01297 2.02064 2.02406 2.03179 2.18720 2.28386 2.28622 2.29906 2.31583 2.31753 2.38757 2.46839 2.48764 2.49412 2.49907 2.51087 2.64164 2.67667 2.69798 2.70214 2.70416 2.75093 2.78335 3.06147 3.08357 3.09144 3.09593 3.11578 3.12247 3.13328 3.14181 3.17861 3.18254 3.18786 3.23465 3.28773 3.29937 3.31258 3.31551 3.32632 3.36543 3.65720 3.68158 3.68510 3.72215 3.72706 3.75756 3.87595 3.89174 3.89386 3.90026 3.91687 3.93589 4.96231 4.97216 4.97741 4.98392 5.00474 5.02828 5.35751 5.37008 5.37683 5.39294 5.40503 5.46634 5.63747 5.64108 5.65281 5.66237 5.67708 5.71008 49.85892 49.87299 49.88097 49.89834 49.91041 49.94116 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 -0.656923 0.381900 0.270060 0.437549 0.393123 0.408276 -0.704762 0.336076 -0.682350 0.271747 0.407375 0.416042 -0.659406 0.261228 -0.752656 0.294468 -0.696589 0.274843 -0.00000 0.1315 2.5896 -0.4982 2.6404 -36.9047 -35.6473 -37.4487 -6.2940 1.5414 5.6142 -0.2378 1.0196 -0.7818 -6.2940 1.5414 5.6142 -1.3326 12.2170 -5.1426 -1.1337 1.8507 -4.7592 2.9376 12.4409 0.7587 -18.0108 -832.2098 -475.8191 -149.9688 -134.6825 17.2482 -36.3345 33.3189 -4.0963 22.5668 -190.5973 -159.3636 -95.1192 1.1090 14.7654 35.7650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES19 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8437777 RMSD=1.760e-09 PG=C01 [X(H12O6)] 0 -2.0422926967 0.1514973769 1.6785931987 0 -1.1282973909 -0.1894571534 1.7650620539 0 -2.5477417483 -0.2354087824 2.3987540775 0 1.2103778788 -0.0390485909 1.3560720931 0 -2.5458163493 -0.025464768 -0.0339236306 0 1.140355319 0.0448063493 -1.7646398157 0 0.0102735372 -1.1298887094 -1.2893405123 0 0.1659247331 -1.2507395855 -0.3385433283 0 2.2654706931 1.1395108034 0.7816045012 0 2.1145471055 2.0639261957 0.9986569031 0 -0.9262314993 -0.8513920835 -1.3495303312 0 2.2241644003 1.0744818322 -0.2048779535 0 -2.607225073 -0.2086214111 -0.994569501 0 -2.9055441151 0.6082993246 -1.4041133626 0 0.5661479477 -0.7709095669 1.5459810813 0 1.0164760906 -1.3891601439 2.1290749861 0 1.8411140843 0.7435704905 -1.8365790801 0 2.4833480953 0.4241979121 -2.4762522744 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=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:-2.0423,.1515,1.6786;-1.1283,-.1895,1.7651;-2.5477,-.2354,2.3988;1.2104,-.039,1.3561;-2.5458,-.0255,-.0339;1.1404,.0448,-1.7646;.0103,-1.1299,-1.2893;.1659,-1.2507,-.3385;2.2655,1.1395,.7816;2.1145,2.0639,.9987;-.9262,-.8514,-1.3495;2.2242,1.0745,-.2049;-2.6072,-.2086,-.9946;-2.9055,.6083,-1.4041;.5661,-.7709,1.546;1.0165,-1.3892,2.1291;1.8411,.7436,-1.8366;2.4833,.4242,-2.4763; 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 CONF11 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 30 287.1842884031 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) -0.0133117608 0.000000 0.979344 0.000000 0.961149 1.555153 0.000000 3.274171 2.378928 3.905023 0.000000 1.793757 2.296215 2.441721 4.005155 0.000000 4.690041 4.202435 5.569060 3.122624 4.072859 0.000000 3.829309 3.392658 4.576634 3.102965 3.054410 1.697911 0.000000 3.303231 2.688213 3.985935 2.330407 2.991259 2.159098 0.971003 0.000000 4.509721 3.775051 5.260474 1.682925 5.017045 2.991258 3.811155 3.372851 0.000000 4.625907 4.022580 5.383693 2.316845 5.210640 3.558329 4.456832 4.070902 0.961475 0.000000 3.379484 3.190560 4.130178 3.541933 2.244111 2.290473 0.978890 1.540902 4.323470 4.822800 0.000000 4.754158 4.088668 5.591583 2.168935 4.898145 2.160493 3.307056 3.108194 0.989486 1.561894 3.865775 0.000000 2.755836 3.131000 3.393951 4.486464 0.979876 3.834266 2.790506 3.034261 5.358677 5.606475 1.834364 5.060859 0.000000 3.233721 3.720040 3.911734 4.997849 1.551928 4.100830 3.396537 3.745048 5.639055 5.752692 2.459951 5.288611 0.961291 0.000000 2.769907 1.804779 3.272658 0.993337 3.568769 3.457646 2.911514 1.985409 2.668647 3.276186 3.258475 3.036445 4.103762 4.760034 0.000000 3.454363 2.484320 3.755998 1.567780 4.384992 4.151219 3.572846 2.613759 3.125674 3.795709 4.020448 3.602135 4.927681 5.644068 0.961784 0.000000 5.271417 4.760227 6.177257 3.347139 4.804804 0.992224 2.676060 3.004604 2.681741 3.139533 3.230994 1.708414 4.626378 4.768238 3.919299 4.577661 0.000000 6.149677 5.604400 7.036521 4.064697 5.608891 1.566512 3.152783 3.570107 3.342570 3.860015 3.810757 2.376802 5.339455 5.497594 4.613274 5.162269 0.961065 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:-2.2677,1.2739,-.5273;-1.4764,1.5015,.0029;-2.9726,1.8557,-.2301;.8785,1.5457,.3375;-2.4484,-.5108,-.5251;1.4441,-1.5179,.1248;.0297,-1.3527,1.0496;-.0329,-.4018,1.236;2.2412,1.2698,-.6106;2.2395,1.5262,-1.5373;-.8009,-1.5636,.5765;2.3832,.2907,-.5925;-2.3546,-1.4774,-.3949;-2.3956,-1.8705,-1.2712;.0756,1.5557,.9224;.2683,2.1624,1.6434;2.2712,-1.4043,-.4113;2.9494,-1.9368,.0131; 1.8703403 1.1584978 0.8508406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 3.55D-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 -458.848637374908 -458.862722235256 -0.014084860347 -458.862812113840 -0.000089878585 -458.862859976312 -0.000047862472 -458.862872589489 -0.000012613178 -458.862872706987 -0.000000117497 -458.862872734158 -0.000000027172 -458.862872737010 -0.000000002852 -458.862872737043 -0.000000000033 -458.862872737 9 4.573287646539e+02 -1.660021302889e+03 4.566586888562e+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. PT461.800S Fri Sep 30 02:34:20 2022 -19.14207 -19.13226 -19.13009 -19.11981 -19.11916 -19.10671 -1.03533 -1.02190 -1.01631 -1.00807 -1.00359 -0.98841 -0.55847 -0.54827 -0.54245 -0.53297 -0.52867 -0.51563 -0.44586 -0.41987 -0.40919 -0.39515 -0.38248 -0.36130 -0.34025 -0.32936 -0.32789 -0.31992 -0.31601 -0.30429 -0.00198 0.02938 0.03746 0.05231 0.05651 0.09793 0.10663 0.11699 0.11926 0.13058 0.13917 0.14288 0.15874 0.16282 0.17415 0.17877 0.19753 0.20228 0.21324 0.21384 0.22605 0.22977 0.23811 0.24349 0.26201 0.26568 0.27111 0.27528 0.28617 0.29463 0.31211 0.32158 0.33771 0.34156 0.40621 0.42140 0.46388 0.47113 0.47731 0.48213 0.49394 0.49895 0.52556 0.52802 0.54300 0.54952 0.55653 0.56792 0.58481 0.62513 0.63994 0.67473 0.68978 0.69550 0.70098 0.72752 0.74055 0.74194 0.75709 0.78232 0.79301 0.81279 0.82027 0.83084 0.83406 0.84115 0.85672 0.85843 0.87144 0.88518 0.89868 0.91966 0.92687 0.93649 0.94746 0.96387 0.98152 0.99365 0.99718 1.02309 1.03371 1.03595 1.05322 1.05810 1.06200 1.07472 1.09011 1.10544 1.10851 1.11785 1.12454 1.13784 1.14023 1.15288 1.17921 1.18680 1.19596 1.21201 1.21928 1.24374 1.25698 1.27637 1.29114 1.30655 1.32752 1.35190 1.36249 1.38576 1.39739 1.42385 1.45461 1.46933 1.48606 1.50588 1.52410 1.53364 1.56048 1.56247 1.56766 1.61206 1.61396 1.65322 1.66182 1.68181 1.73463 1.76589 1.79610 1.83789 1.84868 1.90265 2.00069 2.03042 2.10134 2.15328 2.18142 2.19388 2.22635 2.28631 2.67895 2.69721 2.70953 2.72028 2.73524 2.74076 2.77072 2.80140 2.81467 2.86266 2.88301 2.94509 3.04162 3.06429 3.12667 3.13838 3.16751 3.17259 3.19507 3.23743 3.25110 3.26717 3.30778 3.32207 3.32886 3.33598 3.34890 3.38497 3.38988 3.39507 3.41793 3.42998 3.43304 3.44375 3.47160 3.47578 3.50494 3.50633 3.51420 3.53192 3.56222 3.58668 3.74591 3.76460 3.77216 3.79203 3.83223 3.94848 3.98113 4.00206 4.01431 4.03537 4.03655 4.10408 4.11628 4.16159 4.17759 4.18293 4.21156 4.25332 4.29285 4.30839 4.32452 4.33711 4.35188 4.36848 4.62216 4.63115 4.63739 4.63920 4.64649 4.73360 4.80461 4.82294 4.83347 4.84370 4.86157 4.87585 5.07384 5.07772 5.09062 5.11092 5.11876 5.11989 5.12764 5.13912 5.15034 5.16544 5.18951 5.23448 5.25427 5.26538 5.27166 5.27864 5.31447 5.32339 5.34354 5.36179 5.38104 5.39094 5.40741 5.41763 5.45002 5.46347 5.47075 5.47936 5.49027 5.51647 5.52928 5.56136 5.57637 5.58139 5.58972 5.59408 5.59921 5.62119 5.65314 5.69511 5.71878 5.74005 5.77602 5.77992 5.78694 5.81450 5.83236 5.89648 6.91844 6.93324 6.94691 6.98002 6.99100 6.99189 7.01097 7.02558 7.05008 7.06539 7.07860 7.13032 14.35153 14.35554 14.36353 14.36642 14.36924 14.39452 14.39820 14.40096 14.40635 14.41672 14.42158 14.43261 14.43469 14.45105 14.46117 14.47407 14.49057 14.49569 14.65345 14.65949 14.66307 14.67042 14.67248 14.69076 15.04185 15.05140 15.05905 15.06546 15.07601 15.09893 49.98532 49.99670 50.00264 50.01366 50.02706 50.05982 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 -0.668046 0.420162 0.233626 0.497047 0.438038 0.487459 -0.743940 0.339275 -0.701976 0.228695 0.419527 0.471495 -0.663806 0.224391 -0.732472 0.247126 -0.730606 0.234006 -0.00000 0.1364 2.4360 -0.4722 2.4851 -36.6021 -35.3312 -37.1725 -5.8774 1.4399 5.3304 -0.2335 1.0374 -0.8039 -5.8774 1.4399 5.3304 -1.1375 11.1131 -5.0356 -1.1160 1.6750 -4.6548 2.9017 11.9796 0.9669 -17.0049 -828.5791 -475.0258 -148.8693 -129.9690 16.2402 -32.8156 31.8882 -3.8752 21.7785 -188.1309 -159.0970 -93.9620 0.5844 14.0669 34.2526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES19 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8628727 RMSD=8.229e-09 Dipole=0.1895741,0.2665115,0.9213768 Quadrupole=-0.9656586,-1.7292844,2.694943,-1.9953475,-2.9342777,-4.272259 PG=C01 [X(H12O6)] 0 -2.0422926967 0.1514973769 1.6785931987 0 -1.1282973909 -0.1894571534 1.7650620539 0 -2.5477417483 -0.2354087824 2.3987540775 0 1.2103778788 -0.0390485909 1.3560720931 0 -2.5458163493 -0.025464768 -0.0339236306 0 1.140355319 0.0448063493 -1.7646398157 0 0.0102735372 -1.1298887094 -1.2893405123 0 0.1659247331 -1.2507395855 -0.3385433283 0 2.2654706931 1.1395108034 0.7816045012 0 2.1145471055 2.0639261957 0.9986569031 0 -0.9262314993 -0.8513920835 -1.3495303312 0 2.2241644003 1.0744818322 -0.2048779535 0 -2.607225073 -0.2086214111 -0.994569501 0 -2.9055441151 0.6082993246 -1.4041133626 0 0.5661479477 -0.7709095669 1.5459810813 0 1.0164760906 -1.3891601439 2.1290749861 0 1.8411140843 0.7435704905 -1.8365790801 0 2.4833480953 0.4241979121 -2.4762522744